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 1vai_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SATVLP 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 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.908 19.000 -0.154 0.000 0.831 2 K N -0.843 119.524 120.400 -0.055 0.000 3.104 2 K HA -0.134 4.182 4.320 -0.007 0.000 0.285 2 K C 2.213 178.821 176.600 0.014 0.000 1.136 2 K CA 2.822 59.103 56.287 -0.009 0.000 0.842 2 K CB -2.606 29.889 32.500 -0.009 0.000 1.217 2 K HN 2.461 nan 8.250 nan 0.000 0.467 3 G N -1.014 107.790 108.800 0.007 0.000 2.629 3 G HA2 0.197 4.153 3.960 -0.007 0.000 0.213 3 G HA3 0.197 4.153 3.960 -0.007 0.000 0.213 3 G C 1.068 176.001 174.900 0.055 0.000 1.425 3 G CA 1.243 46.358 45.100 0.025 0.000 0.929 3 G HN 0.560 nan 8.290 nan 0.000 0.527 4 D N -0.801 119.642 120.400 0.070 0.000 2.900 4 D HA 0.132 4.768 4.640 -0.007 0.000 0.175 4 D C -1.962 174.440 176.300 0.169 0.000 1.476 4 D CA -0.136 53.926 54.000 0.103 0.000 1.488 4 D CB -0.321 40.519 40.800 0.067 0.000 1.426 4 D HN 0.082 nan 8.370 nan 0.000 0.295 5 P HA 0.217 nan 4.420 nan 0.000 0.268 5 P C -0.989 176.425 177.300 0.191 0.000 1.205 5 P CA 0.555 63.752 63.100 0.162 0.000 0.771 5 P CB 0.503 32.280 31.700 0.128 0.000 0.858 6 H N -0.047 119.052 119.070 0.049 0.000 2.495 6 H HA 0.589 5.146 4.556 0.001 0.000 0.348 6 H C -0.678 174.691 175.328 0.068 0.000 1.113 6 H CA -0.621 55.452 56.048 0.041 0.000 1.195 6 H CB 1.345 31.123 29.762 0.026 0.000 1.521 6 H HN 0.021 nan 8.280 nan 0.000 0.509 7 V N 3.932 123.922 119.914 0.126 0.000 2.656 7 V HA 0.241 4.357 4.120 -0.007 0.000 0.307 7 V C -0.934 175.225 176.094 0.109 0.000 1.051 7 V CA -0.862 61.525 62.300 0.145 0.000 0.893 7 V CB 2.234 34.197 31.823 0.233 0.000 0.999 7 V HN 0.485 nan 8.190 nan 0.000 0.426 8 L N 6.178 127.466 121.223 0.108 0.000 2.287 8 L HA 0.617 4.953 4.340 -0.007 0.000 0.287 8 L C -0.898 176.029 176.870 0.095 0.000 1.022 8 L CA 0.120 55.014 54.840 0.091 0.000 0.814 8 L CB 1.091 43.200 42.059 0.082 0.000 1.217 8 L HN 0.555 nan 8.230 nan 0.000 0.420 9 L N 5.334 126.615 121.223 0.097 0.000 2.276 9 L HA 0.436 4.772 4.340 -0.007 0.000 0.286 9 L C -0.164 176.778 176.870 0.119 0.000 1.024 9 L CA -0.376 54.537 54.840 0.121 0.000 0.826 9 L CB 1.362 43.518 42.059 0.162 0.000 1.211 9 L HN 0.585 nan 8.230 nan 0.000 0.422 10 T N 1.374 115.993 114.554 0.108 0.000 2.738 10 T HA 0.350 4.695 4.350 -0.007 0.000 0.298 10 T C 0.420 175.189 174.700 0.114 0.000 0.962 10 T CA -0.424 61.732 62.100 0.094 0.000 0.972 10 T CB 0.888 69.799 68.868 0.072 0.000 0.928 10 T HN 0.674 nan 8.240 nan 0.000 0.474 11 T N -0.652 113.977 114.554 0.125 0.000 2.949 11 T HA 0.393 4.738 4.350 -0.007 0.000 0.287 11 T C 1.583 176.342 174.700 0.099 0.000 1.034 11 T CA -0.537 61.652 62.100 0.149 0.000 1.018 11 T CB 1.370 70.370 68.868 0.220 0.000 1.135 11 T HN 0.332 nan 8.240 nan 0.000 0.532 12 S N -0.042 115.716 115.700 0.097 0.000 2.547 12 S HA 0.080 4.546 4.470 -0.007 0.000 0.235 12 S C 1.740 176.370 174.600 0.050 0.000 0.980 12 S CA 0.304 58.543 58.200 0.065 0.000 0.941 12 S CB -0.653 62.584 63.200 0.062 0.000 0.763 12 S HN 1.049 nan 8.310 nan 0.000 0.532 13 A N 0.452 123.303 122.820 0.051 0.000 2.343 13 A HA 0.701 5.017 4.320 -0.007 0.000 0.223 13 A C 1.024 178.618 177.584 0.017 0.000 1.214 13 A CA 0.198 52.249 52.037 0.023 0.000 0.900 13 A CB 0.093 19.093 19.000 -0.000 0.000 0.942 13 A HN 1.236 nan 8.150 nan 0.000 0.507 14 G N -0.521 108.299 108.800 0.034 0.000 2.361 14 G HA2 0.162 4.118 3.960 -0.007 0.000 0.331 14 G HA3 0.162 4.118 3.960 -0.007 0.000 0.331 14 G C -1.851 173.075 174.900 0.043 0.000 1.324 14 G CA -0.923 44.194 45.100 0.028 0.000 0.984 14 G HN 0.152 nan 8.290 nan 0.000 0.586 15 N N -0.373 118.349 118.700 0.037 0.000 2.473 15 N HA 0.672 5.408 4.740 -0.007 0.000 0.291 15 N C -0.440 175.093 175.510 0.038 0.000 1.083 15 N CA -0.155 52.923 53.050 0.047 0.000 0.951 15 N CB 1.732 40.244 38.487 0.043 0.000 1.164 15 N HN 0.522 nan 8.380 nan 0.000 0.480 16 I N 0.551 121.152 120.570 0.052 0.000 2.447 16 I HA 0.204 4.369 4.170 -0.007 0.000 0.287 16 I C 0.002 176.139 176.117 0.033 0.000 1.023 16 I CA -0.581 60.739 61.300 0.034 0.000 1.083 16 I CB 2.103 40.130 38.000 0.045 0.000 1.245 16 I HN 0.369 nan 8.210 nan 0.000 0.434 17 E N 7.288 127.496 120.200 0.013 0.000 2.151 17 E HA 0.631 4.977 4.350 -0.007 0.000 0.275 17 E C -1.561 175.004 176.600 -0.058 0.000 0.936 17 E CA -0.578 55.831 56.400 0.015 0.000 0.777 17 E CB 1.349 31.082 29.700 0.055 0.000 1.108 17 E HN 0.492 nan 8.360 nan 0.000 0.401 18 L N 3.363 124.527 121.223 -0.099 0.000 2.334 18 L HA 0.496 4.832 4.340 -0.007 0.000 0.273 18 L C -0.256 176.391 176.870 -0.373 0.000 1.013 18 L CA -0.801 53.910 54.840 -0.216 0.000 0.816 18 L CB 1.853 43.778 42.059 -0.223 0.000 1.278 18 L HN 0.596 nan 8.230 nan 0.000 0.431 19 E N 2.841 122.778 120.200 -0.439 0.000 2.155 19 E HA 0.500 4.846 4.350 -0.007 0.000 0.264 19 E C -1.523 174.901 176.600 -0.292 0.000 0.886 19 E CA -0.575 55.494 56.400 -0.552 0.000 0.752 19 E CB 1.217 30.611 29.700 -0.509 0.000 1.133 19 E HN 0.470 nan 8.360 nan 0.000 0.414 20 L N 3.465 124.584 121.223 -0.173 0.000 2.307 20 L HA 0.333 4.669 4.340 -0.007 0.000 0.282 20 L C 0.199 177.055 176.870 -0.022 0.000 1.051 20 L CA -0.835 53.956 54.840 -0.082 0.000 0.804 20 L CB 1.126 43.215 42.059 0.049 0.000 1.197 20 L HN 0.567 nan 8.230 nan 0.000 0.431 21 D N 2.688 123.079 120.400 -0.015 0.000 2.470 21 D HA 0.014 4.650 4.640 -0.007 0.000 0.226 21 D C 0.884 177.209 176.300 0.041 0.000 1.196 21 D CA 0.120 54.123 54.000 0.006 0.000 0.979 21 D CB 0.841 41.633 40.800 -0.012 0.000 1.059 21 D HN 0.456 nan 8.370 nan 0.000 0.515 22 K N 1.961 122.386 120.400 0.041 0.000 2.211 22 K HA -0.205 4.111 4.320 -0.007 0.000 0.203 22 K C 2.075 178.693 176.600 0.030 0.000 1.050 22 K CA 1.648 57.961 56.287 0.043 0.000 0.945 22 K CB 0.282 32.807 32.500 0.042 0.000 0.732 22 K HN 0.348 nan 8.250 nan 0.000 0.451 23 Q N 0.664 120.478 119.800 0.022 0.000 2.096 23 Q HA -0.058 4.277 4.340 -0.007 0.000 0.197 23 Q C 1.916 177.924 176.000 0.014 0.000 0.964 23 Q CA 1.739 57.551 55.803 0.015 0.000 0.838 23 Q CB -0.274 28.471 28.738 0.011 0.000 0.906 23 Q HN 0.220 nan 8.270 nan 0.000 0.444 24 K N -0.482 119.927 120.400 0.015 0.000 2.243 24 K HA 0.378 4.694 4.320 -0.007 0.000 0.201 24 K C 0.566 177.181 176.600 0.025 0.000 1.051 24 K CA 0.912 57.207 56.287 0.014 0.000 0.970 24 K CB 0.779 33.282 32.500 0.006 0.000 0.755 24 K HN 0.436 nan 8.250 nan 0.000 0.465 25 A N 0.596 123.441 122.820 0.042 0.000 3.317 25 A HA 0.295 4.611 4.320 -0.007 0.000 0.307 25 A C -2.239 175.368 177.584 0.039 0.000 1.003 25 A CA -1.067 51.002 52.037 0.054 0.000 0.882 25 A CB 0.359 19.427 19.000 0.113 0.000 1.136 25 A HN -0.061 nan 8.150 nan 0.000 0.488 26 P HA -0.191 nan 4.420 nan 0.000 0.215 26 P C 1.713 179.011 177.300 -0.003 0.000 1.157 26 P CA 2.118 65.226 63.100 0.013 0.000 0.874 26 P CB 0.033 31.737 31.700 0.007 0.000 0.790 27 V N -1.141 118.765 119.914 -0.015 0.000 2.548 27 V HA -0.102 4.013 4.120 -0.007 0.000 0.249 27 V C 2.232 178.288 176.094 -0.062 0.000 1.055 27 V CA 2.284 64.564 62.300 -0.034 0.000 1.065 27 V CB -1.330 30.474 31.823 -0.031 0.000 0.681 27 V HN -0.009 nan 8.190 nan 0.000 0.462 28 S N 0.210 115.858 115.700 -0.086 0.000 2.368 28 S HA -0.095 4.371 4.470 -0.007 0.000 0.224 28 S C 1.903 176.342 174.600 -0.268 0.000 1.029 28 S CA 1.594 59.652 58.200 -0.237 0.000 0.988 28 S CB -0.114 62.918 63.200 -0.280 0.000 0.838 28 S HN 0.525 nan 8.310 nan 0.000 0.462 29 V N 1.797 121.666 119.914 -0.075 0.000 2.307 29 V HA -0.211 3.905 4.120 -0.007 0.000 0.245 29 V C 3.146 179.285 176.094 0.075 0.000 1.045 29 V CA 2.299 64.637 62.300 0.063 0.000 1.024 29 V CB -1.447 30.440 31.823 0.107 0.000 0.651 29 V HN 0.671 nan 8.190 nan 0.000 0.449 30 Q N 0.313 120.125 119.800 0.019 0.000 2.061 30 Q HA -0.355 3.981 4.340 -0.007 0.000 0.204 30 Q C 1.924 177.903 176.000 -0.035 0.000 0.984 30 Q CA 2.532 58.333 55.803 -0.004 0.000 0.846 30 Q CB -1.302 27.419 28.738 -0.030 0.000 0.902 30 Q HN 0.788 nan 8.270 nan 0.000 0.421 31 N N -0.954 117.714 118.700 -0.053 0.000 2.069 31 N HA -0.115 4.621 4.740 -0.007 0.000 0.191 31 N C 1.380 176.899 175.510 0.016 0.000 1.031 31 N CA 1.883 54.879 53.050 -0.091 0.000 0.852 31 N CB -0.443 38.013 38.487 -0.052 0.000 1.018 31 N HN 0.583 nan 8.380 nan 0.000 0.423 32 F N 0.126 120.058 119.950 -0.029 0.000 2.113 32 F HA -0.079 4.443 4.527 -0.009 0.000 0.297 32 F C 2.111 178.018 175.800 0.178 0.000 1.103 32 F CA 0.969 59.058 58.000 0.149 0.000 1.248 32 F CB -0.272 38.749 39.000 0.035 0.000 0.999 32 F HN -0.093 nan 8.300 nan 0.000 0.475 33 V N 0.324 120.346 119.914 0.181 0.000 2.407 33 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 33 V C 1.877 177.945 176.094 -0.043 0.000 1.055 33 V CA 2.158 64.505 62.300 0.078 0.000 1.049 33 V CB -0.653 31.230 31.823 0.100 0.000 0.662 33 V HN 0.309 nan 8.190 nan 0.000 0.455 34 D N -1.091 119.237 120.400 -0.119 0.000 2.144 34 D HA -0.155 4.481 4.640 -0.007 0.000 0.200 34 D C 2.034 178.170 176.300 -0.273 0.000 0.978 34 D CA 1.327 55.196 54.000 -0.219 0.000 0.833 34 D CB -0.218 40.384 40.800 -0.330 0.000 0.961 34 D HN 0.495 nan 8.370 nan 0.000 0.470 35 Y N 0.689 120.806 120.300 -0.304 0.000 2.200 35 Y HA -0.123 4.422 4.550 -0.008 0.000 0.290 35 Y C 2.519 178.203 175.900 -0.360 0.000 1.137 35 Y CA 0.319 58.120 58.100 -0.499 0.000 1.163 35 Y CB -0.726 37.169 38.460 -0.942 0.000 0.988 35 Y HN -0.176 nan 8.280 nan 0.000 0.518 36 V N 0.447 120.300 119.914 -0.101 0.000 2.255 36 V HA -0.320 3.795 4.120 -0.007 0.000 0.247 36 V C 2.092 178.191 176.094 0.009 0.000 1.051 36 V CA 2.129 64.430 62.300 0.001 0.000 1.018 36 V CB -0.646 31.161 31.823 -0.028 0.000 0.641 36 V HN 0.418 nan 8.190 nan 0.000 0.445 37 N N 0.691 119.380 118.700 -0.017 0.000 2.205 37 N HA -0.127 4.609 4.740 -0.007 0.000 0.186 37 N C 1.981 177.484 175.510 -0.011 0.000 1.015 37 N CA 1.794 54.838 53.050 -0.011 0.000 0.862 37 N CB -0.316 38.156 38.487 -0.025 0.000 0.986 37 N HN 0.669 nan 8.380 nan 0.000 0.429 38 S N -1.329 114.358 115.700 -0.021 0.000 2.562 38 S HA 0.200 4.666 4.470 -0.007 0.000 0.221 38 S C 1.395 176.014 174.600 0.032 0.000 0.975 38 S CA 0.587 58.786 58.200 -0.002 0.000 0.918 38 S CB 0.103 63.295 63.200 -0.013 0.000 0.772 38 S HN 0.402 nan 8.310 nan 0.000 0.531 39 G N 0.773 109.596 108.800 0.039 0.000 2.143 39 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.249 39 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.249 39 G C 0.235 175.161 174.900 0.042 0.000 0.981 39 G CA 0.229 45.354 45.100 0.041 0.000 0.665 39 G HN 0.562 nan 8.290 nan 0.000 0.528 40 F N 0.413 120.290 119.950 -0.121 0.000 2.171 40 F HA 0.042 4.564 4.527 -0.008 0.000 0.300 40 F C 2.246 177.927 175.800 -0.199 0.000 1.090 40 F CA 2.063 59.949 58.000 -0.189 0.000 1.293 40 F CB -0.027 38.832 39.000 -0.235 0.000 1.013 40 F HN 0.229 nan 8.300 nan 0.000 0.486 41 Y N 0.113 120.497 120.300 0.140 0.000 2.561 41 Y HA 0.050 4.595 4.550 -0.008 0.000 0.291 41 Y C 0.570 176.443 175.900 -0.043 0.000 1.141 41 Y CA -0.183 57.939 58.100 0.036 0.000 1.303 41 Y CB -1.371 37.139 38.460 0.084 0.000 1.015 41 Y HN -0.100 nan 8.280 nan 0.000 0.547 42 N N 2.103 120.850 118.700 0.078 0.000 2.447 42 N HA -0.043 4.693 4.740 -0.007 0.000 0.263 42 N C 0.147 175.645 175.510 -0.021 0.000 1.226 42 N CA 0.489 53.560 53.050 0.035 0.000 0.906 42 N CB -0.159 38.339 38.487 0.019 0.000 1.060 42 N HN 0.169 nan 8.380 nan 0.000 0.468 43 N N -1.337 117.362 118.700 -0.002 0.000 2.818 43 N HA -0.158 4.578 4.740 -0.007 0.000 0.250 43 N C -0.555 174.927 175.510 -0.047 0.000 1.108 43 N CA 1.092 54.128 53.050 -0.022 0.000 0.745 43 N CB -1.634 36.830 38.487 -0.038 0.000 1.104 43 N HN 0.734 nan 8.380 nan 0.000 0.557 44 T N -2.681 111.849 114.554 -0.039 0.000 2.936 44 T HA 0.737 5.083 4.350 -0.007 0.000 0.282 44 T C 0.811 175.482 174.700 -0.049 0.000 1.003 44 T CA -0.041 62.024 62.100 -0.058 0.000 1.005 44 T CB 2.590 71.434 68.868 -0.040 0.000 1.097 44 T HN 0.221 nan 8.240 nan 0.000 0.532 45 T N -1.733 112.792 114.554 -0.048 0.000 2.910 45 T HA 0.665 5.011 4.350 -0.007 0.000 0.287 45 T C -0.989 173.639 174.700 -0.120 0.000 1.050 45 T CA -0.925 61.155 62.100 -0.033 0.000 1.011 45 T CB 0.942 69.830 68.868 0.034 0.000 1.195 45 T HN 0.424 nan 8.240 nan 0.000 0.540 46 F N 2.625 122.592 119.950 0.029 0.000 2.334 46 F HA 0.280 4.802 4.527 -0.008 0.000 0.365 46 F C 1.881 177.643 175.800 -0.062 0.000 1.124 46 F CA -0.764 57.215 58.000 -0.036 0.000 1.166 46 F CB 0.458 39.427 39.000 -0.051 0.000 1.355 46 F HN 0.767 nan 8.300 nan 0.000 0.532 47 H N 1.884 120.928 119.070 -0.044 0.000 2.548 47 H HA 0.144 4.696 4.556 -0.007 0.000 0.268 47 H C 0.320 175.558 175.328 -0.149 0.000 0.975 47 H CA 0.171 56.124 56.048 -0.159 0.000 1.195 47 H CB 0.304 29.858 29.762 -0.347 0.000 1.397 47 H HN 0.467 nan 8.280 nan 0.000 0.572 48 R N 1.324 121.518 120.500 -0.510 0.000 2.518 48 R HA 0.412 4.748 4.340 -0.007 0.000 0.296 48 R C -1.752 174.413 176.300 -0.226 0.000 1.080 48 R CA -0.588 55.296 56.100 -0.360 0.000 0.922 48 R CB 1.799 31.826 30.300 -0.454 0.000 1.184 48 R HN 0.116 nan 8.270 nan 0.000 0.445 49 V N 2.782 122.612 119.914 -0.140 0.000 2.577 49 V HA 0.687 4.803 4.120 -0.007 0.000 0.303 49 V C -0.763 175.289 176.094 -0.069 0.000 1.042 49 V CA -0.701 61.531 62.300 -0.114 0.000 0.872 49 V CB 1.778 33.545 31.823 -0.094 0.000 0.998 49 V HN 0.712 nan 8.190 nan 0.000 0.423 50 I N 5.840 126.379 120.570 -0.051 0.000 2.439 50 I HA 0.502 4.668 4.170 -0.007 0.000 0.285 50 I C -2.526 173.635 176.117 0.074 0.000 1.021 50 I CA -2.194 59.135 61.300 0.049 0.000 1.091 50 I CB 2.674 40.788 38.000 0.189 0.000 1.242 50 I HN 0.447 nan 8.210 nan 0.000 0.439 51 P HA 0.045 nan 4.420 nan 0.000 0.265 51 P C 0.942 178.298 177.300 0.093 0.000 1.187 51 P CA 0.620 63.749 63.100 0.048 0.000 0.766 51 P CB 0.572 32.288 31.700 0.028 0.000 0.820 52 G N 1.182 110.032 108.800 0.084 0.000 2.175 52 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.265 52 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.265 52 G C 0.289 175.320 174.900 0.218 0.000 0.979 52 G CA 0.431 45.597 45.100 0.109 0.000 0.663 52 G HN 0.525 nan 8.290 nan 0.000 0.533 53 F N 0.153 120.116 119.950 0.023 0.000 2.043 53 F HA 0.716 5.239 4.527 -0.007 0.000 0.236 53 F C 0.578 176.395 175.800 0.029 0.000 1.117 53 F CA 1.366 59.395 58.000 0.049 0.000 1.263 53 F CB 0.142 39.167 39.000 0.041 0.000 1.642 53 F HN 0.499 nan 8.300 nan 0.000 0.518 54 M N 0.942 120.397 119.600 -0.242 0.000 3.012 54 M HA 0.444 4.920 4.480 -0.007 0.000 0.272 54 M C -1.894 174.254 176.300 -0.253 0.000 1.187 54 M CA -0.906 54.209 55.300 -0.308 0.000 0.813 54 M CB 2.106 34.372 32.600 -0.556 0.000 1.626 54 M HN 0.181 nan 8.290 nan 0.000 0.507 55 I N -1.009 119.478 120.570 -0.137 0.000 2.466 55 I HA 0.771 4.937 4.170 -0.007 0.000 0.289 55 I C -1.385 174.777 176.117 0.075 0.000 1.026 55 I CA -0.557 60.679 61.300 -0.106 0.000 1.078 55 I CB 1.998 39.837 38.000 -0.267 0.000 1.249 55 I HN 0.949 nan 8.210 nan 0.000 0.429 56 Q N 4.348 124.162 119.800 0.024 0.000 2.342 56 Q HA 0.820 5.155 4.340 -0.007 0.000 0.267 56 Q C -0.807 175.104 176.000 -0.149 0.000 1.038 56 Q CA -0.614 55.160 55.803 -0.049 0.000 0.832 56 Q CB 2.473 31.072 28.738 -0.232 0.000 1.323 56 Q HN 1.078 nan 8.270 nan 0.000 0.448 57 G N -0.170 108.333 108.800 -0.495 0.000 2.731 57 G HA2 0.521 4.477 3.960 -0.007 0.000 0.309 57 G HA3 0.521 4.477 3.960 -0.007 0.000 0.309 57 G C 0.014 174.509 174.900 -0.675 0.000 1.273 57 G CA -0.134 44.603 45.100 -0.605 0.000 0.798 57 G HN 1.177 nan 8.290 nan 0.000 0.509 58 G N -1.811 106.734 108.800 -0.424 0.000 2.147 58 G HA2 0.215 4.171 3.960 -0.007 0.000 0.244 58 G HA3 0.215 4.171 3.960 -0.007 0.000 0.244 58 G C 0.995 176.014 174.900 0.198 0.000 1.005 58 G CA 1.401 46.538 45.100 0.062 0.000 0.713 58 G HN 1.981 nan 8.290 nan 0.000 0.515 59 G N -1.440 107.362 108.800 0.003 0.000 2.663 59 G HA2 0.538 4.494 3.960 -0.007 0.000 0.200 59 G HA3 0.538 4.494 3.960 -0.007 0.000 0.200 59 G C 0.133 174.689 174.900 -0.574 0.000 1.114 59 G CA -0.030 44.933 45.100 -0.228 0.000 0.861 59 G HN 0.440 nan 8.290 nan 0.000 0.702 60 F N 1.264 121.028 119.950 -0.310 0.000 2.577 60 F HA 0.555 5.078 4.527 -0.007 0.000 0.318 60 F C 0.782 176.455 175.800 -0.212 0.000 1.065 60 F CA -0.924 56.902 58.000 -0.291 0.000 0.929 60 F CB 1.996 40.757 39.000 -0.398 0.000 1.237 60 F HN 0.005 nan 8.300 nan 0.000 0.468 61 T N -2.760 111.799 114.554 0.010 0.000 2.810 61 T HA 0.228 4.574 4.350 -0.007 0.000 0.277 61 T C 0.800 175.501 174.700 0.002 0.000 0.973 61 T CA -0.518 61.565 62.100 -0.030 0.000 0.949 61 T CB 0.867 69.704 68.868 -0.052 0.000 1.075 61 T HN 0.719 nan 8.240 nan 0.000 0.537 62 E N 0.293 120.488 120.200 -0.008 0.000 2.333 62 E HA -0.074 4.272 4.350 -0.007 0.000 0.198 62 E C 2.294 178.893 176.600 -0.001 0.000 1.007 62 E CA 1.055 57.454 56.400 -0.002 0.000 0.845 62 E CB -0.205 29.496 29.700 0.001 0.000 0.766 62 E HN 0.813 nan 8.360 nan 0.000 0.507 63 Q N -0.033 119.769 119.800 0.004 0.000 2.220 63 Q HA 0.226 4.562 4.340 -0.007 0.000 0.205 63 Q C 0.908 176.921 176.000 0.023 0.000 0.865 63 Q CA 0.034 55.844 55.803 0.013 0.000 0.960 63 Q CB 0.032 28.778 28.738 0.015 0.000 1.097 63 Q HN 0.129 nan 8.270 nan 0.000 0.493 64 M N -1.692 117.916 119.600 0.013 0.000 2.818 64 M HA -0.165 4.310 4.480 -0.007 0.000 0.204 64 M C 0.312 176.720 176.300 0.180 0.000 0.552 64 M CA 1.160 56.463 55.300 0.006 0.000 0.687 64 M CB -2.881 29.672 32.600 -0.078 0.000 2.512 64 M HN 0.925 nan 8.290 nan 0.000 0.563 65 Q N 0.721 120.598 119.800 0.128 0.000 2.279 65 Q HA 0.523 4.859 4.340 -0.007 0.000 0.256 65 Q C 0.266 176.262 176.000 -0.006 0.000 0.937 65 Q CA -0.114 55.737 55.803 0.080 0.000 0.933 65 Q CB 0.687 29.431 28.738 0.009 0.000 1.189 65 Q HN 0.563 nan 8.270 nan 0.000 0.417 66 Q N 1.467 121.205 119.800 -0.104 0.000 2.313 66 Q HA 0.192 4.528 4.340 -0.007 0.000 0.266 66 Q C -0.649 175.164 176.000 -0.311 0.000 0.989 66 Q CA -0.029 55.476 55.803 -0.496 0.000 0.890 66 Q CB 0.637 29.102 28.738 -0.455 0.000 1.200 66 Q HN 0.649 nan 8.270 nan 0.000 0.396 67 K N 1.886 122.071 120.400 -0.359 0.000 2.185 67 K HA 0.252 4.568 4.320 -0.007 0.000 0.271 67 K C -0.232 176.342 176.600 -0.044 0.000 1.013 67 K CA -0.281 55.872 56.287 -0.223 0.000 0.943 67 K CB 0.736 32.965 32.500 -0.451 0.000 0.998 67 K HN 0.431 nan 8.250 nan 0.000 0.468 68 K N 4.103 124.531 120.400 0.047 0.000 2.284 68 K HA 0.209 4.524 4.320 -0.007 0.000 0.287 68 K C -2.269 174.459 176.600 0.214 0.000 1.081 68 K CA -1.468 54.872 56.287 0.088 0.000 0.910 68 K CB -0.317 32.214 32.500 0.052 0.000 1.088 68 K HN 0.423 nan 8.250 nan 0.000 0.478 69 P HA 0.361 nan 4.420 nan 0.000 0.284 69 P C -0.821 176.507 177.300 0.047 0.000 1.292 69 P CA -0.731 62.395 63.100 0.044 0.000 0.800 69 P CB 0.694 32.373 31.700 -0.036 0.000 1.188 70 N N -0.676 118.053 118.700 0.048 0.000 2.448 70 N HA 0.366 5.102 4.740 -0.007 0.000 0.274 70 N C -2.204 173.293 175.510 -0.022 0.000 1.239 70 N CA -1.544 51.476 53.050 -0.050 0.000 0.982 70 N CB -1.397 36.956 38.487 -0.223 0.000 1.199 70 N HN 0.284 nan 8.380 nan 0.000 0.576 71 P HA 0.106 nan 4.420 nan 0.000 0.266 71 P C -2.256 175.034 177.300 -0.017 0.000 1.193 71 P CA -0.424 62.658 63.100 -0.030 0.000 0.770 71 P CB -0.357 31.317 31.700 -0.044 0.000 0.836 72 P HA 0.165 nan 4.420 nan 0.000 0.272 72 P C -0.372 176.924 177.300 -0.007 0.000 1.240 72 P CA 0.049 63.154 63.100 0.009 0.000 0.791 72 P CB 0.462 32.169 31.700 0.012 0.000 0.978 73 I N -4.209 116.361 120.570 0.001 0.000 2.797 73 I HA 0.760 4.926 4.170 -0.007 0.000 0.307 73 I C 0.233 176.338 176.117 -0.020 0.000 1.033 73 I CA -1.649 59.641 61.300 -0.016 0.000 1.071 73 I CB 1.310 39.298 38.000 -0.019 0.000 1.255 73 I HN 0.148 nan 8.210 nan 0.000 0.445 74 K N 2.724 123.106 120.400 -0.030 0.000 2.382 74 K HA 0.127 4.443 4.320 -0.007 0.000 0.275 74 K C -0.164 176.423 176.600 -0.023 0.000 1.009 74 K CA -0.264 55.998 56.287 -0.042 0.000 0.970 74 K CB -0.007 32.470 32.500 -0.038 0.000 0.934 74 K HN 0.784 nan 8.250 nan 0.000 0.479 75 N N 1.703 120.375 118.700 -0.045 0.000 2.430 75 N HA 0.017 4.753 4.740 -0.007 0.000 0.265 75 N C -0.513 175.085 175.510 0.146 0.000 1.100 75 N CA 0.047 53.119 53.050 0.037 0.000 0.961 75 N CB 0.830 39.301 38.487 -0.026 0.000 1.075 75 N HN 0.646 nan 8.380 nan 0.000 0.478 76 E N 2.221 122.503 120.200 0.137 0.000 2.423 76 E HA 0.146 4.492 4.350 -0.007 0.000 0.198 76 E C 0.818 177.472 176.600 0.090 0.000 1.038 76 E CA -0.311 56.156 56.400 0.112 0.000 1.011 76 E CB 0.262 29.998 29.700 0.060 0.000 1.118 76 E HN 0.634 nan 8.360 nan 0.000 0.451 77 A N 1.927 124.839 122.820 0.155 0.000 2.178 77 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 77 A C 1.387 178.770 177.584 -0.335 0.000 1.157 77 A CA 1.161 53.191 52.037 -0.012 0.000 0.689 77 A CB -0.180 18.861 19.000 0.069 0.000 0.787 77 A HN 0.236 nan 8.150 nan 0.000 0.465 78 D N -0.151 119.947 120.400 -0.505 0.000 2.370 78 D HA -0.047 4.588 4.640 -0.007 0.000 0.230 78 D C 0.502 176.646 176.300 -0.259 0.000 1.143 78 D CA 0.264 53.839 54.000 -0.709 0.000 0.834 78 D CB -0.809 39.504 40.800 -0.811 0.000 0.944 78 D HN 0.497 nan 8.370 nan 0.000 0.504 79 N N 0.264 118.881 118.700 -0.138 0.000 2.461 79 N HA 0.059 4.795 4.740 -0.007 0.000 0.188 79 N C 1.590 177.072 175.510 -0.047 0.000 1.134 79 N CA 0.612 53.625 53.050 -0.061 0.000 0.878 79 N CB -0.039 38.436 38.487 -0.020 0.000 0.972 79 N HN 0.275 nan 8.380 nan 0.000 0.456 80 G N -0.385 108.381 108.800 -0.057 0.000 2.195 80 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.246 80 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.246 80 G C -0.290 174.600 174.900 -0.018 0.000 0.984 80 G CA 0.199 45.282 45.100 -0.028 0.000 0.633 80 G HN 0.333 nan 8.290 nan 0.000 0.525 81 L N 1.186 122.398 121.223 -0.019 0.000 2.349 81 L HA 0.538 4.874 4.340 -0.007 0.000 0.275 81 L C 1.101 177.965 176.870 -0.010 0.000 1.115 81 L CA -0.642 54.186 54.840 -0.019 0.000 0.820 81 L CB 0.823 42.867 42.059 -0.025 0.000 1.135 81 L HN 0.151 nan 8.230 nan 0.000 0.445 82 R N 2.022 122.513 120.500 -0.015 0.000 2.598 82 R HA 0.264 4.599 4.340 -0.007 0.000 0.279 82 R C -0.192 176.096 176.300 -0.020 0.000 0.984 82 R CA -0.817 55.278 56.100 -0.007 0.000 0.999 82 R CB 0.906 31.201 30.300 -0.009 0.000 1.114 82 R HN 0.510 nan 8.270 nan 0.000 0.493 83 N N 2.333 121.029 118.700 -0.007 0.000 3.254 83 N HA -0.005 4.731 4.740 -0.007 0.000 0.308 83 N C -0.403 175.092 175.510 -0.025 0.000 1.281 83 N CA 0.249 53.293 53.050 -0.010 0.000 1.212 83 N CB 0.446 38.956 38.487 0.038 0.000 1.478 83 N HN 0.560 nan 8.380 nan 0.000 0.548 84 T N -2.110 112.424 114.554 -0.034 0.000 2.902 84 T HA 0.242 4.587 4.350 -0.007 0.000 0.280 84 T C 0.644 175.327 174.700 -0.028 0.000 0.992 84 T CA -0.926 61.158 62.100 -0.026 0.000 1.015 84 T CB 1.853 70.704 68.868 -0.028 0.000 1.044 84 T HN 0.260 nan 8.240 nan 0.000 0.520 85 R N 0.021 120.512 120.500 -0.015 0.000 2.537 85 R HA 0.306 4.642 4.340 -0.007 0.000 0.281 85 R C 1.425 177.700 176.300 -0.041 0.000 0.988 85 R CA 1.534 57.625 56.100 -0.016 0.000 1.077 85 R CB -0.806 29.491 30.300 -0.006 0.000 0.932 85 R HN 1.228 nan 8.270 nan 0.000 0.409 86 G N 2.450 111.218 108.800 -0.054 0.000 2.176 86 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.232 86 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.232 86 G C 0.058 174.881 174.900 -0.128 0.000 0.986 86 G CA 0.293 45.344 45.100 -0.081 0.000 0.643 86 G HN 0.852 nan 8.290 nan 0.000 0.522 87 T N -1.206 113.264 114.554 -0.141 0.000 2.928 87 T HA 0.728 5.074 4.350 -0.007 0.000 0.284 87 T C 0.202 174.719 174.700 -0.306 0.000 1.008 87 T CA -0.439 61.528 62.100 -0.222 0.000 1.057 87 T CB 2.759 71.514 68.868 -0.189 0.000 1.018 87 T HN 0.920 nan 8.240 nan 0.000 0.493 88 I N 1.402 121.674 120.570 -0.497 0.000 2.441 88 I HA 0.694 4.860 4.170 -0.007 0.000 0.295 88 I C -0.374 175.257 176.117 -0.810 0.000 0.994 88 I CA -0.753 60.150 61.300 -0.662 0.000 1.144 88 I CB 1.058 38.515 38.000 -0.904 0.000 1.314 88 I HN 1.049 nan 8.210 nan 0.000 0.445 89 A N 7.606 130.008 122.820 -0.697 0.000 2.532 89 A HA 0.780 5.096 4.320 -0.007 0.000 0.290 89 A C -1.068 176.437 177.584 -0.132 0.000 1.143 89 A CA -0.834 50.929 52.037 -0.457 0.000 0.728 89 A CB 1.738 20.277 19.000 -0.769 0.000 1.317 89 A HN 0.596 nan 8.150 nan 0.000 0.414 90 M N 1.421 121.154 119.600 0.220 0.000 2.188 90 M HA 0.514 4.990 4.480 -0.007 0.000 0.357 90 M C 0.496 177.122 176.300 0.543 0.000 1.204 90 M CA -0.490 55.018 55.300 0.347 0.000 1.095 90 M CB 0.585 33.326 32.600 0.235 0.000 1.604 90 M HN 0.866 nan 8.290 nan 0.000 0.464 91 A N 5.108 128.274 122.820 0.576 0.000 2.286 91 A HA 0.859 5.175 4.320 -0.007 0.000 0.286 91 A C 0.182 178.028 177.584 0.437 0.000 1.097 91 A CA -0.394 52.000 52.037 0.596 0.000 0.821 91 A CB 0.759 20.018 19.000 0.431 0.000 1.076 91 A HN 0.953 nan 8.150 nan 0.000 0.490 92 R N -0.936 119.825 120.500 0.434 0.000 2.756 92 R HA 0.653 4.988 4.340 -0.007 0.000 0.273 92 R C -0.304 176.160 176.300 0.273 0.000 1.030 92 R CA -0.246 56.030 56.100 0.292 0.000 0.887 92 R CB 0.311 30.747 30.300 0.227 0.000 1.274 92 R HN 0.664 nan 8.270 nan 0.000 0.461 93 T N -2.367 112.298 114.554 0.185 0.000 2.920 93 T HA 0.544 4.890 4.350 -0.007 0.000 0.292 93 T C 1.527 176.310 174.700 0.138 0.000 1.093 93 T CA -0.316 61.882 62.100 0.163 0.000 0.944 93 T CB 0.600 69.541 68.868 0.122 0.000 1.605 93 T HN 0.685 nan 8.240 nan 0.000 0.590 94 A N 0.317 123.204 122.820 0.111 0.000 1.903 94 A HA -0.092 4.224 4.320 -0.007 0.000 0.219 94 A C 1.248 178.864 177.584 0.053 0.000 1.191 94 A CA 1.634 53.724 52.037 0.087 0.000 0.638 94 A CB -1.214 17.829 19.000 0.071 0.000 0.823 94 A HN 0.884 nan 8.150 nan 0.000 0.451 95 D N -0.331 120.092 120.400 0.038 0.000 2.425 95 D HA 0.067 4.702 4.640 -0.007 0.000 0.247 95 D C 1.244 177.533 176.300 -0.020 0.000 1.147 95 D CA 0.384 54.386 54.000 0.003 0.000 0.879 95 D CB 0.876 41.676 40.800 0.001 0.000 1.179 95 D HN 0.523 nan 8.370 nan 0.000 0.456 96 K N 2.685 123.041 120.400 -0.074 0.000 2.209 96 K HA -0.128 4.188 4.320 -0.007 0.000 0.204 96 K C 0.095 176.621 176.600 -0.124 0.000 1.048 96 K CA 1.146 57.354 56.287 -0.132 0.000 0.940 96 K CB 0.280 32.595 32.500 -0.309 0.000 0.729 96 K HN 0.213 nan 8.250 nan 0.000 0.451 97 D N 1.349 121.684 120.400 -0.108 0.000 3.058 97 D HA 0.043 4.679 4.640 -0.007 0.000 0.272 97 D C 0.015 176.302 176.300 -0.023 0.000 1.350 97 D CA 0.120 54.075 54.000 -0.075 0.000 0.863 97 D CB 1.136 41.879 40.800 -0.096 0.000 1.064 97 D HN 0.385 nan 8.370 nan 0.000 0.488 98 S N -1.444 114.261 115.700 0.009 0.000 2.559 98 S HA 0.339 4.805 4.470 -0.007 0.000 0.226 98 S C 1.011 175.651 174.600 0.067 0.000 1.000 98 S CA -0.565 57.657 58.200 0.036 0.000 0.948 98 S CB 0.563 63.792 63.200 0.049 0.000 0.870 98 S HN 0.199 nan 8.310 nan 0.000 0.497 99 A N 2.048 124.916 122.820 0.079 0.000 2.511 99 A HA 0.544 4.860 4.320 -0.007 0.000 0.242 99 A C 1.161 178.802 177.584 0.096 0.000 1.069 99 A CA 0.374 52.480 52.037 0.116 0.000 0.763 99 A CB 0.182 19.261 19.000 0.131 0.000 1.001 99 A HN 0.614 nan 8.150 nan 0.000 0.498 100 T N -1.624 112.996 114.554 0.110 0.000 3.216 100 T HA 0.163 4.509 4.350 -0.007 0.000 0.167 100 T C 1.510 176.278 174.700 0.112 0.000 0.905 100 T CA 0.880 63.042 62.100 0.105 0.000 1.042 100 T CB -0.447 68.452 68.868 0.053 0.000 1.787 100 T HN 1.142 nan 8.240 nan 0.000 0.355 101 S N 0.202 115.851 115.700 -0.085 0.000 2.520 101 S HA 0.286 4.752 4.470 -0.007 0.000 0.219 101 S C 0.675 175.406 174.600 0.219 0.000 1.028 101 S CA -0.553 57.466 58.200 -0.301 0.000 0.921 101 S CB -0.425 62.133 63.200 -1.069 0.000 0.844 101 S HN 0.557 nan 8.310 nan 0.000 0.495 102 Q N 1.384 121.300 119.800 0.193 0.000 2.313 102 Q HA 0.498 4.834 4.340 -0.007 0.000 0.266 102 Q C -0.847 175.346 176.000 0.322 0.000 0.989 102 Q CA -0.227 55.697 55.803 0.201 0.000 0.890 102 Q CB 0.599 29.452 28.738 0.192 0.000 1.200 102 Q HN 0.661 nan 8.270 nan 0.000 0.396 103 F N 0.398 120.521 119.950 0.288 0.000 2.640 103 F HA 0.818 5.343 4.527 -0.004 0.000 0.324 103 F C -1.136 174.848 175.800 0.308 0.000 1.077 103 F CA -1.764 56.404 58.000 0.279 0.000 0.965 103 F CB 1.091 40.257 39.000 0.277 0.000 1.351 103 F HN 0.410 nan 8.300 nan 0.000 0.487 104 F N -0.270 119.866 119.950 0.310 0.000 2.601 104 F HA 0.814 5.338 4.527 -0.005 0.000 0.309 104 F C -1.868 174.021 175.800 0.149 0.000 1.089 104 F CA -1.647 56.434 58.000 0.135 0.000 0.940 104 F CB 1.455 40.410 39.000 -0.075 0.000 1.273 104 F HN 0.481 nan 8.300 nan 0.000 0.450 105 I N 3.174 123.898 120.570 0.256 0.000 2.339 105 I HA 0.244 4.410 4.170 -0.007 0.000 0.290 105 I C -0.565 175.600 176.117 0.080 0.000 0.994 105 I CA -0.736 60.603 61.300 0.064 0.000 1.191 105 I CB 1.305 39.333 38.000 0.046 0.000 1.343 105 I HN 0.563 nan 8.210 nan 0.000 0.458 106 N N 5.617 124.344 118.700 0.046 0.000 2.470 106 N HA 0.073 4.809 4.740 -0.007 0.000 0.268 106 N C 0.648 176.171 175.510 0.021 0.000 1.136 106 N CA 0.013 53.106 53.050 0.072 0.000 0.961 106 N CB 2.093 40.618 38.487 0.064 0.000 1.067 106 N HN 0.497 nan 8.380 nan 0.000 0.468 107 V N -1.024 118.911 119.914 0.035 0.000 3.376 107 V HA 0.624 4.740 4.120 -0.007 0.000 0.313 107 V C 0.446 176.566 176.094 0.044 0.000 1.393 107 V CA -0.163 62.148 62.300 0.018 0.000 1.125 107 V CB -0.454 31.369 31.823 0.001 0.000 1.037 107 V HN 0.613 nan 8.190 nan 0.000 0.440 108 A N -0.620 122.243 122.820 0.072 0.000 2.599 108 A HA 0.672 4.988 4.320 -0.007 0.000 0.290 108 A C -1.641 175.979 177.584 0.061 0.000 1.101 108 A CA -0.591 51.492 52.037 0.076 0.000 0.674 108 A CB 1.017 20.090 19.000 0.121 0.000 1.277 108 A HN 0.140 nan 8.150 nan 0.000 0.419 109 D N 2.334 122.760 120.400 0.043 0.000 2.359 109 D HA 0.194 4.830 4.640 -0.007 0.000 0.250 109 D C -0.593 175.704 176.300 -0.007 0.000 1.264 109 D CA 0.300 54.309 54.000 0.014 0.000 0.911 109 D CB 0.267 41.075 40.800 0.013 0.000 1.056 109 D HN 0.350 nan 8.370 nan 0.000 0.499 110 N N 1.748 120.394 118.700 -0.091 0.000 3.301 110 N HA 0.131 4.866 4.740 -0.007 0.000 0.289 110 N C 0.992 176.183 175.510 -0.532 0.000 1.343 110 N CA -0.217 52.583 53.050 -0.416 0.000 1.136 110 N CB 1.270 39.513 38.487 -0.407 0.000 1.402 110 N HN 0.308 nan 8.380 nan 0.000 0.516 111 A N 0.710 123.387 122.820 -0.238 0.000 2.024 111 A HA -0.175 4.141 4.320 -0.007 0.000 0.220 111 A C 1.539 179.082 177.584 -0.069 0.000 1.164 111 A CA 0.979 52.957 52.037 -0.099 0.000 0.643 111 A CB -0.806 18.200 19.000 0.011 0.000 0.806 111 A HN 0.567 nan 8.150 nan 0.000 0.451 112 F N -1.376 118.610 119.950 0.061 0.000 2.546 112 F HA 0.099 4.623 4.527 -0.006 0.000 0.298 112 F C 1.285 177.164 175.800 0.131 0.000 1.120 112 F CA 0.566 58.601 58.000 0.059 0.000 1.456 112 F CB -0.577 38.426 39.000 0.005 0.000 1.088 112 F HN 0.087 nan 8.300 nan 0.000 0.572 113 L N -0.198 120.917 121.223 -0.180 0.000 2.585 113 L HA 0.150 4.486 4.340 -0.007 0.000 0.226 113 L C 0.185 177.204 176.870 0.248 0.000 1.113 113 L CA -0.114 54.814 54.840 0.147 0.000 0.876 113 L CB -0.479 41.597 42.059 0.027 0.000 1.072 113 L HN -0.047 nan 8.230 nan 0.000 0.468 114 D N 0.081 120.543 120.400 0.104 0.000 2.372 114 D HA -0.011 4.625 4.640 -0.007 0.000 0.243 114 D C 0.336 176.691 176.300 0.093 0.000 1.121 114 D CA 0.056 54.116 54.000 0.100 0.000 0.898 114 D CB 0.483 41.310 40.800 0.044 0.000 1.202 114 D HN 0.056 nan 8.370 nan 0.000 0.428 115 H N 0.723 119.768 119.070 -0.041 0.000 3.094 115 H HA 0.245 4.797 4.556 -0.007 0.000 0.320 115 H C 0.087 175.344 175.328 -0.119 0.000 1.000 115 H CA 0.570 56.522 56.048 -0.161 0.000 1.413 115 H CB 0.277 29.856 29.762 -0.306 0.000 1.405 115 H HN 0.490 nan 8.280 nan 0.000 0.586 116 G N 1.911 110.342 108.800 -0.614 0.000 2.682 116 G HA2 0.322 4.278 3.960 -0.007 0.000 0.303 116 G HA3 0.322 4.278 3.960 -0.007 0.000 0.303 116 G C 0.241 174.899 174.900 -0.404 0.000 1.341 116 G CA 0.189 45.039 45.100 -0.417 0.000 0.784 116 G HN 0.648 nan 8.290 nan 0.000 0.497 117 Q N -1.716 117.963 119.800 -0.201 0.000 2.172 117 Q HA 0.121 4.456 4.340 -0.007 0.000 0.200 117 Q C 2.675 178.636 176.000 -0.065 0.000 0.964 117 Q CA 2.656 58.388 55.803 -0.118 0.000 0.855 117 Q CB -0.939 27.762 28.738 -0.061 0.000 0.918 117 Q HN 1.222 nan 8.270 nan 0.000 0.444 118 R N 0.379 120.849 120.500 -0.049 0.000 2.115 118 R HA 0.373 4.708 4.340 -0.007 0.000 0.226 118 R C 1.184 177.494 176.300 0.016 0.000 1.100 118 R CA 1.897 57.995 56.100 -0.005 0.000 0.980 118 R CB -1.018 29.289 30.300 0.011 0.000 0.875 118 R HN 1.054 nan 8.270 nan 0.000 0.445 119 D N -2.764 117.633 120.400 -0.004 0.000 2.837 119 D HA 0.513 5.148 4.640 -0.007 0.000 0.220 119 D C -0.066 176.247 176.300 0.020 0.000 1.236 119 D CA -0.242 53.789 54.000 0.051 0.000 0.838 119 D CB 0.506 41.364 40.800 0.097 0.000 1.647 119 D HN 0.092 nan 8.370 nan 0.000 0.486 120 F N 1.422 121.366 119.950 -0.009 0.000 2.269 120 F HA 0.327 4.849 4.527 -0.008 0.000 0.301 120 F C 1.853 177.742 175.800 0.147 0.000 1.082 120 F CA 2.588 60.651 58.000 0.105 0.000 1.360 120 F CB -0.070 38.984 39.000 0.092 0.000 1.041 120 F HN 1.224 nan 8.300 nan 0.000 0.512 121 G N -1.027 107.834 108.800 0.101 0.000 2.681 121 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.220 121 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.220 121 G C -1.330 173.448 174.900 -0.203 0.000 1.353 121 G CA -0.339 44.791 45.100 0.049 0.000 0.872 121 G HN 0.185 nan 8.290 nan 0.000 0.557 122 Y N 0.261 120.716 120.300 0.259 0.000 2.364 122 Y HA 0.643 5.189 4.550 -0.008 0.000 0.340 122 Y C 0.881 176.903 175.900 0.204 0.000 0.975 122 Y CA -0.092 58.182 58.100 0.290 0.000 1.089 122 Y CB 2.040 40.760 38.460 0.433 0.000 1.192 122 Y HN 1.062 nan 8.280 nan 0.000 0.454 123 A N 3.360 126.346 122.820 0.277 0.000 2.444 123 A HA 0.488 4.804 4.320 -0.007 0.000 0.273 123 A C -0.427 177.276 177.584 0.198 0.000 1.136 123 A CA -0.376 51.781 52.037 0.199 0.000 0.799 123 A CB -0.320 18.785 19.000 0.175 0.000 1.081 123 A HN 0.572 nan 8.150 nan 0.000 0.509 124 V N 3.732 123.714 119.914 0.113 0.000 2.509 124 V HA 0.377 4.493 4.120 -0.007 0.000 0.284 124 V C 0.324 176.468 176.094 0.084 0.000 1.047 124 V CA 0.314 62.618 62.300 0.007 0.000 0.952 124 V CB 0.626 32.414 31.823 -0.060 0.000 0.988 124 V HN 0.932 nan 8.190 nan 0.000 0.469 125 F N 1.562 121.423 119.950 -0.148 0.000 2.880 125 F HA 0.831 5.353 4.527 -0.009 0.000 0.328 125 F C 0.429 176.122 175.800 -0.179 0.000 1.146 125 F CA 0.035 57.952 58.000 -0.140 0.000 1.135 125 F CB 0.371 39.293 39.000 -0.131 0.000 1.151 125 F HN 0.621 nan 8.300 nan 0.000 0.523 126 G N 1.140 109.600 108.800 -0.568 0.000 2.340 126 G HA2 0.480 4.436 3.960 -0.007 0.000 0.299 126 G HA3 0.480 4.436 3.960 -0.007 0.000 0.299 126 G C -2.200 172.438 174.900 -0.436 0.000 1.291 126 G CA -0.791 44.014 45.100 -0.491 0.000 0.841 126 G HN 0.375 nan 8.290 nan 0.000 0.500 127 K N -1.182 119.005 120.400 -0.354 0.000 2.532 127 K HA 0.688 5.004 4.320 -0.007 0.000 0.265 127 K C -1.403 175.052 176.600 -0.242 0.000 0.948 127 K CA -0.875 55.250 56.287 -0.270 0.000 0.842 127 K CB 2.244 34.632 32.500 -0.186 0.000 1.392 127 K HN 0.433 nan 8.250 nan 0.000 0.436 128 V N 2.834 122.635 119.914 -0.188 0.000 2.470 128 V HA 0.023 4.138 4.120 -0.007 0.000 0.276 128 V C 1.142 177.171 176.094 -0.108 0.000 1.040 128 V CA -0.167 62.048 62.300 -0.142 0.000 1.008 128 V CB 0.943 32.702 31.823 -0.106 0.000 0.990 128 V HN 0.711 nan 8.190 nan 0.000 0.477 129 V N 1.984 121.839 119.914 -0.098 0.000 3.644 129 V HA 0.423 4.538 4.120 -0.007 0.000 0.267 129 V C 0.488 176.571 176.094 -0.019 0.000 1.277 129 V CA 0.471 62.738 62.300 -0.055 0.000 1.096 129 V CB -0.258 31.539 31.823 -0.043 0.000 0.828 129 V HN 0.762 nan 8.190 nan 0.000 0.446 130 K N -0.115 120.273 120.400 -0.021 0.000 2.557 130 K HA 0.548 4.863 4.320 -0.007 0.000 0.257 130 K C 0.153 176.747 176.600 -0.011 0.000 0.933 130 K CA 0.081 56.366 56.287 -0.004 0.000 0.820 130 K CB 1.560 34.071 32.500 0.018 0.000 1.330 130 K HN 0.757 nan 8.250 nan 0.000 0.432 131 G N 3.551 112.344 108.800 -0.012 0.000 2.131 131 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.201 131 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.201 131 G C 0.480 175.362 174.900 -0.031 0.000 1.000 131 G CA 0.144 45.235 45.100 -0.015 0.000 0.680 131 G HN 0.480 nan 8.290 nan 0.000 0.514 132 M N 1.560 121.139 119.600 -0.034 0.000 2.213 132 M HA -0.003 4.473 4.480 -0.007 0.000 0.263 132 M C 2.367 178.643 176.300 -0.041 0.000 1.062 132 M CA 2.039 57.313 55.300 -0.042 0.000 1.105 132 M CB -0.917 31.661 32.600 -0.037 0.000 1.385 132 M HN 0.614 nan 8.290 nan 0.000 0.417 133 D N -0.973 119.408 120.400 -0.031 0.000 2.144 133 D HA -0.126 4.510 4.640 -0.007 0.000 0.199 133 D C 1.864 178.141 176.300 -0.039 0.000 0.984 133 D CA 1.194 55.177 54.000 -0.029 0.000 0.834 133 D CB -0.641 40.147 40.800 -0.019 0.000 0.955 133 D HN 0.263 nan 8.370 nan 0.000 0.465 134 V N 1.816 121.705 119.914 -0.042 0.000 2.379 134 V HA -0.154 3.962 4.120 -0.007 0.000 0.245 134 V C 2.960 178.995 176.094 -0.099 0.000 1.044 134 V CA 1.626 63.894 62.300 -0.054 0.000 1.036 134 V CB -0.779 31.022 31.823 -0.037 0.000 0.664 134 V HN 0.307 nan 8.190 nan 0.000 0.453 135 A N -0.186 122.568 122.820 -0.111 0.000 1.933 135 A HA -0.256 4.060 4.320 -0.007 0.000 0.218 135 A C 2.014 179.516 177.584 -0.136 0.000 1.175 135 A CA 2.019 53.957 52.037 -0.166 0.000 0.628 135 A CB -0.593 18.329 19.000 -0.130 0.000 0.814 135 A HN 0.518 nan 8.150 nan 0.000 0.444 136 D N -0.281 120.068 120.400 -0.085 0.000 2.117 136 D HA -0.074 4.562 4.640 -0.007 0.000 0.197 136 D C 2.431 178.693 176.300 -0.063 0.000 0.987 136 D CA 2.119 56.082 54.000 -0.062 0.000 0.829 136 D CB -0.222 40.554 40.800 -0.039 0.000 0.961 136 D HN 0.534 nan 8.370 nan 0.000 0.460 137 K N 0.994 121.355 120.400 -0.065 0.000 2.026 137 K HA -0.085 4.231 4.320 -0.007 0.000 0.208 137 K C 2.268 178.824 176.600 -0.073 0.000 1.048 137 K CA 1.150 57.404 56.287 -0.055 0.000 0.929 137 K CB -1.178 31.295 32.500 -0.045 0.000 0.713 137 K HN 0.200 nan 8.250 nan 0.000 0.439 138 I N 1.905 122.405 120.570 -0.117 0.000 2.208 138 I HA -0.275 3.890 4.170 -0.007 0.000 0.245 138 I C 2.827 178.863 176.117 -0.135 0.000 1.097 138 I CA 1.862 63.069 61.300 -0.155 0.000 1.363 138 I CB -0.240 37.573 38.000 -0.311 0.000 1.051 138 I HN 0.531 nan 8.210 nan 0.000 0.413 139 S N 0.190 115.813 115.700 -0.129 0.000 2.469 139 S HA -0.204 4.261 4.470 -0.007 0.000 0.238 139 S C 1.675 176.245 174.600 -0.051 0.000 0.998 139 S CA 0.962 59.107 58.200 -0.091 0.000 0.957 139 S CB -0.301 62.856 63.200 -0.072 0.000 0.764 139 S HN 0.563 nan 8.310 nan 0.000 0.514 140 Q N 1.093 120.866 119.800 -0.045 0.000 2.282 140 Q HA 0.298 4.634 4.340 -0.007 0.000 0.206 140 Q C 0.310 176.297 176.000 -0.021 0.000 0.878 140 Q CA -0.110 55.678 55.803 -0.025 0.000 0.944 140 Q CB 0.957 29.683 28.738 -0.020 0.000 1.100 140 Q HN 0.691 nan 8.270 nan 0.000 0.509 141 V N -0.813 119.084 119.914 -0.028 0.000 2.811 141 V HA 0.291 4.407 4.120 -0.007 0.000 0.302 141 V C -2.371 173.717 176.094 -0.010 0.000 1.063 141 V CA -2.186 60.103 62.300 -0.018 0.000 1.088 141 V CB 0.009 31.820 31.823 -0.021 0.000 0.982 141 V HN -0.046 nan 8.190 nan 0.000 0.485 142 P HA 0.315 nan 4.420 nan 0.000 0.266 142 P C -0.093 177.212 177.300 0.010 0.000 1.195 142 P CA 0.329 63.439 63.100 0.017 0.000 0.768 142 P CB 0.460 32.179 31.700 0.032 0.000 0.838 143 T N -0.922 113.642 114.554 0.017 0.000 2.838 143 T HA 0.734 5.079 4.350 -0.007 0.000 0.292 143 T C -0.880 173.855 174.700 0.059 0.000 1.113 143 T CA -0.777 61.310 62.100 -0.023 0.000 1.008 143 T CB 1.869 70.712 68.868 -0.041 0.000 1.259 143 T HN 0.728 nan 8.240 nan 0.000 0.520 144 H N -0.589 118.485 119.070 0.007 0.000 3.037 144 H HA 0.443 4.995 4.556 -0.007 0.000 0.336 144 H C -1.987 173.351 175.328 0.017 0.000 1.323 144 H CA -0.881 55.172 56.048 0.009 0.000 1.159 144 H CB 1.344 31.111 29.762 0.008 0.000 1.882 144 H HN 0.825 nan 8.280 nan 0.000 0.535 145 D N 1.396 121.934 120.400 0.229 0.000 2.336 145 D HA 0.406 5.042 4.640 -0.007 0.000 0.249 145 D C -0.002 176.438 176.300 0.233 0.000 1.213 145 D CA -0.507 53.585 54.000 0.154 0.000 0.870 145 D CB 1.043 41.896 40.800 0.088 0.000 1.076 145 D HN 0.705 nan 8.370 nan 0.000 0.483 146 V N 3.380 123.406 119.914 0.188 0.000 2.333 146 V HA 0.630 4.746 4.120 -0.007 0.000 0.274 146 V C 1.533 177.690 176.094 0.104 0.000 1.028 146 V CA -0.035 62.379 62.300 0.190 0.000 0.851 146 V CB 0.565 32.491 31.823 0.170 0.000 1.000 146 V HN 0.924 nan 8.190 nan 0.000 0.456 147 G N 6.073 114.901 108.800 0.048 0.000 2.684 147 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.332 147 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.332 147 G C -0.219 174.604 174.900 -0.128 0.000 1.306 147 G CA 0.858 45.937 45.100 -0.035 0.000 1.002 147 G HN 0.967 nan 8.290 nan 0.000 0.545 148 P HA 0.025 nan 4.420 nan 0.000 0.228 148 P C -0.071 176.914 177.300 -0.526 0.000 1.151 148 P CA 1.343 64.147 63.100 -0.493 0.000 0.770 148 P CB -0.080 31.184 31.700 -0.728 0.000 0.786 149 Y N -0.579 119.706 120.300 -0.025 0.000 2.352 149 Y HA 0.617 5.163 4.550 -0.007 0.000 0.339 149 Y C 1.116 176.994 175.900 -0.036 0.000 0.992 149 Y CA -1.043 57.028 58.100 -0.048 0.000 1.100 149 Y CB 1.015 39.404 38.460 -0.117 0.000 1.192 149 Y HN -0.192 nan 8.280 nan 0.000 0.458 150 Q N 0.804 120.672 119.800 0.113 0.000 2.378 150 Q HA 0.505 4.840 4.340 -0.007 0.000 0.276 150 Q C 0.166 176.179 176.000 0.021 0.000 1.083 150 Q CA -0.878 54.959 55.803 0.058 0.000 0.856 150 Q CB 0.778 29.542 28.738 0.044 0.000 1.383 150 Q HN 0.819 nan 8.270 nan 0.000 0.458 151 N N -1.461 117.237 118.700 -0.002 0.000 2.741 151 N HA -0.136 4.600 4.740 -0.007 0.000 0.250 151 N C -0.619 174.842 175.510 -0.080 0.000 1.115 151 N CA 0.942 53.972 53.050 -0.033 0.000 0.724 151 N CB -1.847 36.624 38.487 -0.026 0.000 1.090 151 N HN 0.569 nan 8.380 nan 0.000 0.558 152 V N 1.123 120.968 119.914 -0.116 0.000 2.432 152 V HA 0.286 4.401 4.120 -0.007 0.000 0.275 152 V C -1.795 174.178 176.094 -0.202 0.000 1.043 152 V CA -1.333 60.870 62.300 -0.161 0.000 0.925 152 V CB 1.409 33.121 31.823 -0.185 0.000 0.985 152 V HN -0.083 nan 8.190 nan 0.000 0.466 153 P HA 0.085 nan 4.420 nan 0.000 0.264 153 P C 0.723 177.941 177.300 -0.137 0.000 1.193 153 P CA 0.371 63.412 63.100 -0.099 0.000 0.763 153 P CB 0.575 32.251 31.700 -0.040 0.000 0.810 154 S N 1.786 117.427 115.700 -0.097 0.000 2.382 154 S HA -0.120 4.346 4.470 -0.007 0.000 0.228 154 S C 0.913 175.520 174.600 0.012 0.000 1.027 154 S CA 1.234 59.418 58.200 -0.027 0.000 0.991 154 S CB -0.156 63.117 63.200 0.121 0.000 0.823 154 S HN 0.453 nan 8.310 nan 0.000 0.469 155 K N 2.015 122.419 120.400 0.007 0.000 2.307 155 K HA 0.332 4.647 4.320 -0.007 0.000 0.263 155 K C -3.136 173.470 176.600 0.009 0.000 0.973 155 K CA -2.491 53.806 56.287 0.016 0.000 0.846 155 K CB 1.213 33.725 32.500 0.021 0.000 1.100 155 K HN -0.073 nan 8.250 nan 0.000 0.438 156 P HA -0.030 nan 4.420 nan 0.000 0.265 156 P C -0.884 176.444 177.300 0.047 0.000 1.193 156 P CA -0.284 62.829 63.100 0.022 0.000 0.765 156 P CB 0.550 32.262 31.700 0.020 0.000 0.823 157 V N 5.051 125.012 119.914 0.078 0.000 2.311 157 V HA 0.256 4.371 4.120 -0.007 0.000 0.275 157 V C 0.333 176.535 176.094 0.178 0.000 1.022 157 V CA -0.536 61.841 62.300 0.128 0.000 0.830 157 V CB 1.396 33.310 31.823 0.151 0.000 1.012 157 V HN 0.414 nan 8.190 nan 0.000 0.452 158 V N 6.613 126.608 119.914 0.136 0.000 2.581 158 V HA 0.612 4.728 4.120 -0.007 0.000 0.303 158 V C -0.116 176.055 176.094 0.128 0.000 1.041 158 V CA -0.593 61.772 62.300 0.108 0.000 0.907 158 V CB 1.865 33.722 31.823 0.057 0.000 0.994 158 V HN 0.702 nan 8.190 nan 0.000 0.442 159 I N 6.727 127.349 120.570 0.087 0.000 2.329 159 I HA 0.163 4.329 4.170 -0.007 0.000 0.295 159 I C 1.064 177.227 176.117 0.078 0.000 1.109 159 I CA 0.033 61.394 61.300 0.102 0.000 1.297 159 I CB 0.940 38.971 38.000 0.051 0.000 1.433 159 I HN 0.711 nan 8.210 nan 0.000 0.509 160 L N 4.506 125.777 121.223 0.081 0.000 2.109 160 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 160 L C 0.983 177.888 176.870 0.058 0.000 1.086 160 L CA 0.843 55.718 54.840 0.059 0.000 0.760 160 L CB -0.317 41.775 42.059 0.055 0.000 0.910 160 L HN 0.751 nan 8.230 nan 0.000 0.437 161 S N -1.491 114.253 115.700 0.074 0.000 2.547 161 S HA 0.782 5.248 4.470 -0.007 0.000 0.270 161 S C -1.052 173.604 174.600 0.094 0.000 1.150 161 S CA -0.418 57.827 58.200 0.075 0.000 0.850 161 S CB 2.223 65.458 63.200 0.059 0.000 1.118 161 S HN 0.070 nan 8.310 nan 0.000 0.461 162 A N 1.325 124.206 122.820 0.103 0.000 2.359 162 A HA 0.885 5.200 4.320 -0.007 0.000 0.303 162 A C -0.369 177.271 177.584 0.093 0.000 1.066 162 A CA -0.622 51.482 52.037 0.111 0.000 0.730 162 A CB 1.756 20.848 19.000 0.152 0.000 1.211 162 A HN 1.190 nan 8.150 nan 0.000 0.439 163 T N 1.206 115.813 114.554 0.087 0.000 2.956 163 T HA 0.506 4.852 4.350 -0.007 0.000 0.312 163 T C -0.980 173.772 174.700 0.087 0.000 1.151 163 T CA -0.269 61.876 62.100 0.075 0.000 1.024 163 T CB 1.164 70.069 68.868 0.062 0.000 1.140 163 T HN 0.741 nan 8.240 nan 0.000 0.473 164 V N 5.376 125.338 119.914 0.080 0.000 2.555 164 V HA 0.309 4.425 4.120 -0.007 0.000 0.286 164 V C 0.131 176.273 176.094 0.081 0.000 1.044 164 V CA -0.610 61.746 62.300 0.093 0.000 1.026 164 V CB 0.749 32.620 31.823 0.079 0.000 0.981 164 V HN 0.664 nan 8.190 nan 0.000 0.480 165 L N 7.260 128.542 121.223 0.098 0.000 2.375 165 L HA 0.512 4.848 4.340 -0.007 0.000 0.271 165 L C -1.371 175.525 176.870 0.043 0.000 1.107 165 L CA -1.470 53.413 54.840 0.072 0.000 0.806 165 L CB 0.125 42.238 42.059 0.090 0.000 1.146 165 L HN 0.540 nan 8.230 nan 0.000 0.447 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.103 63.100 0.004 0.000 0.800 166 P CB 0.000 31.701 31.700 0.001 0.000 0.726