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 1t0u_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF XXXXXXXXXX XXXXXXXXXX SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTXXXXXXXX TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.556 176.600 -0.073 0.000 0.988 3 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 3 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 4 S N 0.088 115.731 115.700 -0.096 0.000 2.614 4 S HA 0.335 4.806 4.470 0.000 0.000 0.265 4 S C 0.210 174.733 174.600 -0.129 0.000 1.303 4 S CA 0.246 58.384 58.200 -0.104 0.000 1.000 4 S CB 0.974 64.101 63.200 -0.122 0.000 0.935 4 S HN 0.573 nan 8.310 nan 0.000 0.551 5 D N 0.065 120.397 120.400 -0.114 0.000 2.363 5 D HA 0.091 4.731 4.640 0.000 0.000 0.220 5 D C 0.787 176.976 176.300 -0.185 0.000 0.994 5 D CA 0.668 54.589 54.000 -0.132 0.000 0.890 5 D CB -0.102 40.646 40.800 -0.087 0.000 0.906 5 D HN 0.517 nan 8.370 nan 0.000 0.530 6 V N -3.151 116.657 119.914 -0.178 0.000 2.960 6 V HA 0.378 4.498 4.120 0.000 0.000 0.315 6 V C 0.901 176.880 176.094 -0.191 0.000 1.087 6 V CA -0.916 61.280 62.300 -0.174 0.000 0.982 6 V CB 1.328 33.116 31.823 -0.058 0.000 1.039 6 V HN -0.261 nan 8.190 nan 0.000 0.437 7 F N 0.196 120.120 119.950 -0.043 0.000 2.234 7 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 7 F C 2.277 177.906 175.800 -0.286 0.000 1.087 7 F CA 2.216 60.128 58.000 -0.147 0.000 1.340 7 F CB -0.252 38.671 39.000 -0.128 0.000 1.031 7 F HN 0.697 nan 8.300 nan 0.000 0.500 8 H N -2.653 116.474 119.070 0.094 0.000 2.521 8 H HA 0.162 4.718 4.556 -0.000 0.000 0.267 8 H C 1.927 177.257 175.328 0.003 0.000 0.963 8 H CA 0.185 56.268 56.048 0.058 0.000 1.175 8 H CB -0.099 29.679 29.762 0.026 0.000 1.450 8 H HN 0.061 nan 8.280 nan 0.000 0.472 9 L N 0.857 122.095 121.223 0.025 0.000 2.201 9 L HA 0.039 4.379 4.340 0.000 0.000 0.212 9 L C 1.416 178.284 176.870 -0.004 0.000 1.105 9 L CA 1.582 56.442 54.840 0.033 0.000 0.775 9 L CB -0.795 41.249 42.059 -0.025 0.000 0.913 9 L HN 0.560 nan 8.230 nan 0.000 0.440 10 G N -0.206 108.491 108.800 -0.171 0.000 2.256 10 G HA2 -0.255 3.705 3.960 0.000 0.000 0.272 10 G HA3 -0.255 3.705 3.960 0.000 0.000 0.272 10 G C -0.109 174.741 174.900 -0.084 0.000 1.076 10 G CA 0.337 45.254 45.100 -0.305 0.000 0.882 10 G HN 0.268 nan 8.290 nan 0.000 0.497 11 L N -0.342 120.847 121.223 -0.056 0.000 2.350 11 L HA 0.886 5.226 4.340 0.000 0.000 0.260 11 L C 0.658 177.505 176.870 -0.040 0.000 1.015 11 L CA -0.560 54.266 54.840 -0.023 0.000 0.821 11 L CB 2.506 44.565 42.059 0.001 0.000 1.370 11 L HN 0.402 nan 8.230 nan 0.000 0.416 12 T N -3.423 111.114 114.554 -0.029 0.000 2.942 12 T HA 0.354 4.704 4.350 0.000 0.000 0.289 12 T C 0.582 175.267 174.700 -0.025 0.000 1.044 12 T CA -0.797 61.282 62.100 -0.035 0.000 1.023 12 T CB 2.065 70.914 68.868 -0.032 0.000 1.123 12 T HN 0.580 nan 8.240 nan 0.000 0.512 13 K N 0.533 120.917 120.400 -0.026 0.000 2.097 13 K HA -0.113 4.207 4.320 0.000 0.000 0.206 13 K C 2.080 178.670 176.600 -0.016 0.000 1.049 13 K CA 1.635 57.910 56.287 -0.019 0.000 0.933 13 K CB -0.340 32.148 32.500 -0.020 0.000 0.717 13 K HN 0.660 nan 8.250 nan 0.000 0.442 14 N N 0.542 119.232 118.700 -0.016 0.000 2.205 14 N HA -0.170 4.570 4.740 0.000 0.000 0.186 14 N C 1.131 176.634 175.510 -0.011 0.000 1.015 14 N CA 1.113 54.154 53.050 -0.013 0.000 0.862 14 N CB -0.022 38.456 38.487 -0.014 0.000 0.986 14 N HN 0.211 nan 8.380 nan 0.000 0.429 15 D N 1.060 121.453 120.400 -0.011 0.000 2.158 15 D HA -0.149 4.491 4.640 0.000 0.000 0.197 15 D C 1.832 178.131 176.300 -0.002 0.000 0.995 15 D CA 0.853 54.849 54.000 -0.007 0.000 0.846 15 D CB -0.151 40.646 40.800 -0.004 0.000 0.941 15 D HN 0.355 nan 8.370 nan 0.000 0.456 16 L N -0.071 121.150 121.223 -0.003 0.000 2.376 16 L HA -0.047 4.293 4.340 0.000 0.000 0.219 16 L C 0.688 177.555 176.870 -0.005 0.000 1.133 16 L CA 0.403 55.241 54.840 -0.003 0.000 0.816 16 L CB -0.401 41.652 42.059 -0.010 0.000 0.933 16 L HN 0.068 nan 8.230 nan 0.000 0.449 17 Q N -0.107 119.690 119.800 -0.006 0.000 2.435 17 Q HA -0.289 4.052 4.340 0.000 0.000 0.286 17 Q C 1.069 177.064 176.000 -0.008 0.000 1.229 17 Q CA 0.357 56.157 55.803 -0.006 0.000 0.884 17 Q CB -1.611 27.125 28.738 -0.002 0.000 1.245 17 Q HN 0.752 nan 8.270 nan 0.000 0.488 18 G N -2.165 106.628 108.800 -0.012 0.000 2.175 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 18 G C 0.260 175.147 174.900 -0.021 0.000 0.982 18 G CA 0.086 45.178 45.100 -0.015 0.000 0.641 18 G HN 1.094 nan 8.290 nan 0.000 0.527 19 A N 0.420 123.225 122.820 -0.024 0.000 2.540 19 A HA 0.579 4.899 4.320 0.000 0.000 0.239 19 A C 1.470 179.020 177.584 -0.057 0.000 1.061 19 A CA 1.872 53.887 52.037 -0.036 0.000 0.758 19 A CB 0.210 19.191 19.000 -0.033 0.000 0.991 19 A HN 1.634 nan 8.150 nan 0.000 0.502 20 T N 0.078 114.589 114.554 -0.073 0.000 3.043 20 T HA 0.417 4.767 4.350 0.000 0.000 0.272 20 T C 0.048 174.650 174.700 -0.163 0.000 0.990 20 T CA 0.031 62.072 62.100 -0.098 0.000 0.897 20 T CB -0.447 68.381 68.868 -0.066 0.000 1.111 20 T HN 0.542 nan 8.240 nan 0.000 0.529 21 L N 1.525 122.654 121.223 -0.157 0.000 2.386 21 L HA 0.875 5.215 4.340 0.000 0.000 0.271 21 L C -1.496 175.257 176.870 -0.195 0.000 0.993 21 L CA -0.979 53.743 54.840 -0.198 0.000 0.819 21 L CB 1.912 43.901 42.059 -0.116 0.000 1.294 21 L HN 0.216 nan 8.230 nan 0.000 0.414 22 A N 5.702 128.360 122.820 -0.270 0.000 2.393 22 A HA 0.699 5.019 4.320 0.000 0.000 0.306 22 A C -1.082 176.466 177.584 -0.060 0.000 1.050 22 A CA -0.530 51.411 52.037 -0.160 0.000 0.724 22 A CB 1.170 20.047 19.000 -0.205 0.000 1.248 22 A HN 0.651 nan 8.150 nan 0.000 0.424 23 I N 2.739 123.308 120.570 -0.000 0.000 2.331 23 I HA 0.369 4.539 4.170 0.000 0.000 0.292 23 I C -0.195 175.962 176.117 0.068 0.000 0.998 23 I CA -0.723 60.596 61.300 0.031 0.000 1.267 23 I CB 1.762 39.770 38.000 0.012 0.000 1.386 23 I HN 0.465 nan 8.210 nan 0.000 0.476 24 V N 5.594 125.565 119.914 0.094 0.000 2.235 24 V HA 0.473 4.593 4.120 0.000 0.000 0.266 24 V C -2.454 173.690 176.094 0.083 0.000 1.055 24 V CA -1.691 60.679 62.300 0.118 0.000 0.844 24 V CB 0.242 32.169 31.823 0.173 0.000 1.097 24 V HN 0.496 nan 8.190 nan 0.000 0.453 25 P HA 0.329 nan 4.420 nan 0.000 0.282 25 P C 1.011 178.345 177.300 0.058 0.000 1.287 25 P CA 0.230 63.358 63.100 0.047 0.000 0.792 25 P CB 1.916 33.630 31.700 0.025 0.000 1.163 26 G N -0.102 108.724 108.800 0.044 0.000 2.394 26 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 26 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 26 G C 0.389 175.308 174.900 0.032 0.000 1.176 26 G CA 0.590 45.715 45.100 0.042 0.000 0.786 26 G HN 0.728 nan 8.290 nan 0.000 0.533 27 D N -0.977 119.437 120.400 0.024 0.000 2.490 27 D HA 0.311 4.951 4.640 0.000 0.000 0.232 27 D C -2.337 173.976 176.300 0.022 0.000 1.053 27 D CA -1.730 52.279 54.000 0.015 0.000 0.914 27 D CB 2.077 42.878 40.800 0.003 0.000 1.431 27 D HN -0.132 nan 8.370 nan 0.000 0.483 28 P HA -0.115 nan 4.420 nan 0.000 0.216 28 P C 0.707 178.018 177.300 0.017 0.000 1.150 28 P CA 1.145 64.279 63.100 0.057 0.000 0.843 28 P CB 0.241 31.986 31.700 0.076 0.000 0.787 29 D N -1.188 119.213 120.400 0.002 0.000 2.123 29 D HA -0.174 4.466 4.640 0.000 0.000 0.196 29 D C 2.061 178.323 176.300 -0.063 0.000 0.992 29 D CA 1.100 55.086 54.000 -0.024 0.000 0.833 29 D CB -0.420 40.371 40.800 -0.016 0.000 0.954 29 D HN 0.117 nan 8.370 nan 0.000 0.455 30 R N 0.239 120.709 120.500 -0.050 0.000 2.115 30 R HA -0.042 4.298 4.340 0.000 0.000 0.226 30 R C 2.118 178.352 176.300 -0.111 0.000 1.100 30 R CA 0.454 56.515 56.100 -0.064 0.000 0.980 30 R CB -0.068 30.213 30.300 -0.031 0.000 0.875 30 R HN -0.015 nan 8.270 nan 0.000 0.445 31 V N 1.226 121.076 119.914 -0.108 0.000 2.287 31 V HA -0.283 3.837 4.120 0.000 0.000 0.248 31 V C 2.253 178.074 176.094 -0.454 0.000 1.053 31 V CA 2.315 64.511 62.300 -0.173 0.000 1.027 31 V CB -0.507 31.278 31.823 -0.063 0.000 0.646 31 V HN 0.478 nan 8.190 nan 0.000 0.447 32 E N 0.007 119.866 120.200 -0.569 0.000 2.077 32 E HA -0.287 4.063 4.350 0.000 0.000 0.193 32 E C 2.333 178.612 176.600 -0.535 0.000 0.989 32 E CA 1.560 57.419 56.400 -0.902 0.000 0.800 32 E CB -0.109 29.263 29.700 -0.547 0.000 0.746 32 E HN 0.566 nan 8.360 nan 0.000 0.452 33 K N 0.464 120.683 120.400 -0.302 0.000 2.063 33 K HA -0.175 4.146 4.320 0.000 0.000 0.208 33 K C 2.074 178.567 176.600 -0.179 0.000 1.048 33 K CA 1.524 57.694 56.287 -0.195 0.000 0.928 33 K CB -0.118 32.309 32.500 -0.123 0.000 0.713 33 K HN 0.160 nan 8.250 nan 0.000 0.442 34 I N 0.719 121.179 120.570 -0.184 0.000 2.202 34 I HA -0.226 3.944 4.170 0.000 0.000 0.242 34 I C 2.482 178.514 176.117 -0.141 0.000 1.091 34 I CA 1.124 62.348 61.300 -0.127 0.000 1.368 34 I CB -0.335 37.607 38.000 -0.097 0.000 1.058 34 I HN 0.260 nan 8.210 nan 0.000 0.410 35 A N 0.751 123.430 122.820 -0.236 0.000 1.902 35 A HA -0.166 4.154 4.320 0.000 0.000 0.217 35 A C 2.465 179.964 177.584 -0.143 0.000 1.181 35 A CA 1.766 53.689 52.037 -0.191 0.000 0.623 35 A CB -0.853 17.942 19.000 -0.341 0.000 0.818 35 A HN 0.434 nan 8.150 nan 0.000 0.443 36 A N -0.565 122.130 122.820 -0.208 0.000 2.178 36 A HA 0.065 4.385 4.320 0.000 0.000 0.218 36 A C 1.928 179.476 177.584 -0.060 0.000 1.157 36 A CA 1.169 53.135 52.037 -0.118 0.000 0.689 36 A CB -0.521 18.399 19.000 -0.134 0.000 0.787 36 A HN 0.499 nan 8.150 nan 0.000 0.465 37 L N -1.487 119.701 121.223 -0.059 0.000 2.418 37 L HA 0.086 4.426 4.340 0.000 0.000 0.218 37 L C 1.239 178.099 176.870 -0.017 0.000 1.125 37 L CA 0.176 54.997 54.840 -0.032 0.000 0.835 37 L CB -0.321 41.720 42.059 -0.030 0.000 0.953 37 L HN 0.436 nan 8.230 nan 0.000 0.454 38 M N -1.269 118.324 119.600 -0.013 0.000 2.679 38 M HA 0.263 4.743 4.480 0.000 0.000 0.287 38 M C -0.509 175.801 176.300 0.018 0.000 1.202 38 M CA -0.765 54.537 55.300 0.003 0.000 0.911 38 M CB 1.009 33.613 32.600 0.007 0.000 1.556 38 M HN -0.166 nan 8.290 nan 0.000 0.511 39 D N 0.705 121.119 120.400 0.023 0.000 2.312 39 D HA 0.177 4.817 4.640 0.000 0.000 0.248 39 D C -0.418 175.911 176.300 0.047 0.000 1.086 39 D CA -0.108 53.909 54.000 0.030 0.000 0.948 39 D CB 0.680 41.493 40.800 0.021 0.000 1.162 39 D HN 0.423 nan 8.370 nan 0.000 0.446 40 K N -0.226 120.204 120.400 0.050 0.000 3.356 40 K HA -0.146 4.174 4.320 0.000 0.000 0.270 40 K C -2.284 174.373 176.600 0.095 0.000 0.901 40 K CA 0.133 56.455 56.287 0.059 0.000 0.688 40 K CB -1.208 31.316 32.500 0.041 0.000 1.460 40 K HN 0.337 nan 8.250 nan 0.000 0.458 41 P HA 0.141 nan 4.420 nan 0.000 0.276 41 P C -0.447 177.021 177.300 0.281 0.000 1.243 41 P CA -0.103 63.154 63.100 0.261 0.000 0.768 41 P CB 1.331 33.199 31.700 0.279 0.000 0.856 42 V N 4.056 124.113 119.914 0.238 0.000 2.668 42 V HA 0.266 4.386 4.120 0.000 0.000 0.304 42 V C 0.310 176.208 176.094 -0.326 0.000 1.071 42 V CA -0.887 61.387 62.300 -0.044 0.000 0.894 42 V CB 2.142 33.944 31.823 -0.036 0.000 1.008 42 V HN 0.472 nan 8.190 nan 0.000 0.425 43 K N 3.725 123.538 120.400 -0.978 0.000 2.378 43 K HA 0.388 4.708 4.320 0.000 0.000 0.288 43 K C 0.398 176.670 176.600 -0.547 0.000 1.057 43 K CA -0.189 55.289 56.287 -1.349 0.000 0.971 43 K CB 0.632 32.205 32.500 -1.546 0.000 0.975 43 K HN 0.671 nan 8.250 nan 0.000 0.475 44 L N 2.910 123.941 121.223 -0.320 0.000 2.221 44 L HA 0.257 4.597 4.340 0.000 0.000 0.202 44 L C 0.657 177.492 176.870 -0.058 0.000 1.074 44 L CA 0.202 54.966 54.840 -0.127 0.000 0.795 44 L CB 0.193 42.231 42.059 -0.034 0.000 0.960 44 L HN 0.720 nan 8.230 nan 0.000 0.458 45 A N -1.269 121.538 122.820 -0.021 0.000 2.601 45 A HA 0.644 4.964 4.320 0.000 0.000 0.291 45 A C -1.147 176.480 177.584 0.073 0.000 1.075 45 A CA -0.316 51.774 52.037 0.087 0.000 0.671 45 A CB 1.765 20.907 19.000 0.238 0.000 1.277 45 A HN -0.167 nan 8.150 nan 0.000 0.417 46 S N -0.018 115.668 115.700 -0.023 0.000 2.706 46 S HA 0.625 5.095 4.470 0.000 0.000 0.270 46 S C -1.999 172.381 174.600 -0.367 0.000 1.163 46 S CA -0.310 57.855 58.200 -0.059 0.000 1.042 46 S CB 0.206 63.355 63.200 -0.085 0.000 1.079 46 S HN 0.832 nan 8.310 nan 0.000 0.474 47 H N 3.452 122.608 119.070 0.142 0.000 3.018 47 H HA 0.648 5.205 4.556 0.001 0.000 0.334 47 H C 0.486 175.900 175.328 0.142 0.000 0.983 47 H CA -0.564 55.572 56.048 0.148 0.000 1.363 47 H CB 0.979 30.853 29.762 0.187 0.000 1.668 47 H HN 0.604 nan 8.280 nan 0.000 0.513 48 R N 1.210 121.778 120.500 0.113 0.000 3.895 48 R HA -0.269 4.071 4.340 0.000 0.000 0.431 48 R C 0.669 176.884 176.300 -0.143 0.000 0.241 48 R CA 1.298 57.392 56.100 -0.009 0.000 1.369 48 R CB -0.809 29.500 30.300 0.016 0.000 1.017 48 R HN 0.722 nan 8.270 nan 0.000 0.556 49 E N 0.606 120.546 120.200 -0.433 0.000 2.472 49 E HA 0.020 4.370 4.350 0.000 0.000 0.200 49 E C -0.048 176.281 176.600 -0.451 0.000 1.046 49 E CA 0.690 56.785 56.400 -0.509 0.000 0.871 49 E CB -0.077 29.166 29.700 -0.761 0.000 0.806 49 E HN 0.195 nan 8.360 nan 0.000 0.533 50 F N 0.524 120.541 119.950 0.112 0.000 2.335 50 F HA 0.288 4.815 4.527 0.001 0.000 0.365 50 F C 0.100 175.987 175.800 0.145 0.000 1.122 50 F CA -0.683 57.394 58.000 0.129 0.000 1.151 50 F CB 1.135 40.225 39.000 0.150 0.000 1.282 50 F HN -0.349 nan 8.300 nan 0.000 0.513 51 T N 1.904 116.624 114.554 0.277 0.000 2.770 51 T HA 0.392 4.742 4.350 0.000 0.000 0.283 51 T C -0.101 174.780 174.700 0.302 0.000 0.988 51 T CA -0.575 61.677 62.100 0.253 0.000 0.957 51 T CB 1.250 70.256 68.868 0.230 0.000 0.930 51 T HN 0.361 nan 8.240 nan 0.000 0.443 52 T N 3.489 118.206 114.554 0.272 0.000 2.792 52 T HA 0.492 4.842 4.350 0.000 0.000 0.280 52 T C -0.978 173.881 174.700 0.265 0.000 0.990 52 T CA -0.615 61.642 62.100 0.262 0.000 0.960 52 T CB 0.734 69.709 68.868 0.178 0.000 0.939 52 T HN 0.445 nan 8.240 nan 0.000 0.439 53 W N 1.893 123.222 121.300 0.049 0.000 2.647 53 W HA 0.690 5.350 4.660 -0.000 0.000 0.353 53 W C 0.304 176.837 176.519 0.023 0.000 1.080 53 W CA -1.094 56.271 57.345 0.033 0.000 1.208 53 W CB 1.107 30.583 29.460 0.027 0.000 1.396 53 W HN 0.379 nan 8.180 nan 0.000 0.573 54 R N 1.411 122.060 120.500 0.248 0.000 2.670 54 R HA 0.868 5.208 4.340 0.000 0.000 0.289 54 R C -0.962 175.436 176.300 0.162 0.000 0.965 54 R CA -0.411 55.778 56.100 0.148 0.000 0.899 54 R CB 1.589 31.933 30.300 0.072 0.000 1.173 54 R HN 0.647 nan 8.270 nan 0.000 0.456 55 A N 2.768 125.654 122.820 0.110 0.000 2.529 55 A HA 0.557 4.877 4.320 0.000 0.000 0.296 55 A C -1.611 176.003 177.584 0.049 0.000 1.205 55 A CA -0.777 51.314 52.037 0.089 0.000 0.671 55 A CB 1.779 20.832 19.000 0.088 0.000 1.301 55 A HN 0.726 nan 8.150 nan 0.000 0.450 56 E N -0.509 119.713 120.200 0.037 0.000 2.272 56 E HA 0.535 4.885 4.350 0.000 0.000 0.269 56 E C -2.024 174.583 176.600 0.012 0.000 0.877 56 E CA -0.754 55.658 56.400 0.020 0.000 0.755 56 E CB 2.476 32.187 29.700 0.019 0.000 1.192 56 E HN 0.325 nan 8.360 nan 0.000 0.422 57 L N 3.337 124.562 121.223 0.004 0.000 2.343 57 L HA 0.274 4.614 4.340 0.000 0.000 0.278 57 L C -0.828 176.041 176.870 -0.003 0.000 0.996 57 L CA -0.081 54.758 54.840 -0.001 0.000 0.831 57 L CB 0.937 42.993 42.059 -0.006 0.000 1.232 57 L HN 0.499 nan 8.230 nan 0.000 0.413 58 D N 4.501 124.900 120.400 -0.002 0.000 2.686 58 D HA -0.209 4.431 4.640 0.000 0.000 0.235 58 D C 1.206 177.505 176.300 -0.002 0.000 1.160 58 D CA 1.436 55.435 54.000 -0.003 0.000 0.645 58 D CB -0.809 39.988 40.800 -0.006 0.000 1.039 58 D HN 1.122 nan 8.370 nan 0.000 0.423 59 G N -0.663 108.137 108.800 0.001 0.000 2.184 59 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 59 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 59 G C 0.338 175.238 174.900 0.000 0.000 0.975 59 G CA 0.842 45.943 45.100 0.002 0.000 0.642 59 G HN 0.492 nan 8.290 nan 0.000 0.536 60 K N 1.508 121.907 120.400 -0.002 0.000 2.182 60 K HA 0.468 4.788 4.320 0.000 0.000 0.262 60 K C -2.490 174.109 176.600 -0.002 0.000 0.957 60 K CA -2.014 54.270 56.287 -0.004 0.000 0.842 60 K CB 2.496 34.990 32.500 -0.009 0.000 1.099 60 K HN 0.034 nan 8.250 nan 0.000 0.438 61 P HA 0.096 nan 4.420 nan 0.000 0.276 61 P C -0.710 176.587 177.300 -0.005 0.000 1.230 61 P CA -0.254 62.848 63.100 0.002 0.000 0.776 61 P CB 1.020 32.721 31.700 0.002 0.000 0.888 62 V N 4.440 124.356 119.914 0.003 0.000 2.962 62 V HA 0.410 4.530 4.120 0.000 0.000 0.313 62 V C 0.227 176.329 176.094 0.015 0.000 1.099 62 V CA -0.856 61.440 62.300 -0.006 0.000 0.971 62 V CB 2.479 34.298 31.823 -0.007 0.000 1.028 62 V HN 0.405 nan 8.190 nan 0.000 0.430 63 I N 2.991 123.561 120.570 0.000 0.000 2.525 63 I HA 0.595 4.765 4.170 0.000 0.000 0.301 63 I C -0.460 175.684 176.117 0.045 0.000 0.992 63 I CA -0.616 60.704 61.300 0.033 0.000 1.162 63 I CB 1.967 39.974 38.000 0.011 0.000 1.332 63 I HN 0.268 nan 8.210 nan 0.000 0.458 64 V N 4.394 124.366 119.914 0.096 0.000 2.525 64 V HA 0.468 4.588 4.120 0.000 0.000 0.299 64 V C -0.614 175.570 176.094 0.150 0.000 1.034 64 V CA -0.508 61.848 62.300 0.093 0.000 0.863 64 V CB 2.159 34.017 31.823 0.058 0.000 0.999 64 V HN 0.919 nan 8.190 nan 0.000 0.423 65 C N 4.779 124.163 119.300 0.141 0.000 2.642 65 C HA 0.692 5.152 4.460 0.000 0.000 0.344 65 C C 0.435 175.535 174.990 0.183 0.000 1.110 65 C CA -0.293 58.837 59.018 0.185 0.000 1.298 65 C CB 1.150 28.997 27.740 0.177 0.000 1.827 65 C HN 1.081 nan 8.230 nan 0.000 0.467 66 S N 3.590 119.411 115.700 0.202 0.000 2.576 66 S HA 0.292 4.762 4.470 0.000 0.000 0.276 66 S C 0.623 175.372 174.600 0.249 0.000 1.339 66 S CA 0.312 58.614 58.200 0.170 0.000 1.039 66 S CB 1.515 64.788 63.200 0.123 0.000 0.902 66 S HN 0.936 nan 8.310 nan 0.000 0.516 67 T N 1.409 116.073 114.554 0.183 0.000 2.990 67 T HA 0.475 4.825 4.350 0.000 0.000 0.250 67 T C 0.971 175.757 174.700 0.143 0.000 1.041 67 T CA 0.985 63.222 62.100 0.229 0.000 1.010 67 T CB -1.125 67.831 68.868 0.147 0.000 1.003 67 T HN 1.638 nan 8.240 nan 0.000 0.499 68 G N 1.147 109.956 108.800 0.015 0.000 2.632 68 G HA2 -0.157 3.803 3.960 0.000 0.000 0.224 68 G HA3 -0.157 3.803 3.960 0.000 0.000 0.224 68 G C -0.631 174.262 174.900 -0.012 0.000 1.341 68 G CA -0.360 44.698 45.100 -0.071 0.000 0.880 68 G HN 0.507 nan 8.290 nan 0.000 0.566 69 I N 2.169 122.724 120.570 -0.024 0.000 2.336 69 I HA 0.573 4.743 4.170 0.000 0.000 0.292 69 I C 1.014 177.142 176.117 0.018 0.000 0.991 69 I CA 0.490 61.792 61.300 0.004 0.000 1.227 69 I CB 0.790 38.781 38.000 -0.014 0.000 1.366 69 I HN 2.114 nan 8.210 nan 0.000 0.466 70 G N 3.957 112.778 108.800 0.035 0.000 2.746 70 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 70 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 70 G C 0.641 175.556 174.900 0.025 0.000 1.350 70 G CA -0.377 44.743 45.100 0.032 0.000 0.837 70 G HN 0.939 nan 8.290 nan 0.000 0.564 71 G N 0.132 108.941 108.800 0.015 0.000 2.440 71 G HA2 0.045 4.005 3.960 0.000 0.000 0.218 71 G HA3 0.045 4.005 3.960 0.000 0.000 0.218 71 G C 0.162 175.070 174.900 0.014 0.000 1.154 71 G CA 2.208 47.312 45.100 0.007 0.000 0.767 71 G HN 0.713 nan 8.290 nan 0.000 0.552 72 P HA -0.116 nan 4.420 nan 0.000 0.214 72 P C 2.300 179.626 177.300 0.043 0.000 1.163 72 P CA 1.992 65.095 63.100 0.005 0.000 0.889 72 P CB -0.136 31.559 31.700 -0.008 0.000 0.790 73 S N -1.997 113.742 115.700 0.066 0.000 2.402 73 S HA -0.113 4.357 4.470 0.000 0.000 0.229 73 S C 1.927 176.648 174.600 0.203 0.000 1.021 73 S CA 1.795 60.088 58.200 0.155 0.000 0.974 73 S CB -1.286 61.958 63.200 0.074 0.000 0.800 73 S HN 0.113 nan 8.310 nan 0.000 0.484 74 T N 1.686 116.303 114.554 0.105 0.000 2.821 74 T HA -0.090 4.260 4.350 0.000 0.000 0.267 74 T C 2.190 176.894 174.700 0.006 0.000 1.046 74 T CA 1.603 63.743 62.100 0.067 0.000 1.139 74 T CB -0.515 68.363 68.868 0.016 0.000 0.871 74 T HN 0.728 nan 8.240 nan 0.000 0.454 75 S N 1.360 117.068 115.700 0.013 0.000 2.382 75 S HA -0.062 4.408 4.470 0.000 0.000 0.228 75 S C 2.053 176.652 174.600 -0.001 0.000 1.027 75 S CA 0.892 59.103 58.200 0.019 0.000 0.991 75 S CB -0.765 62.547 63.200 0.186 0.000 0.823 75 S HN 0.508 nan 8.310 nan 0.000 0.469 76 I N 2.169 122.719 120.570 -0.032 0.000 2.202 76 I HA -0.109 4.061 4.170 0.000 0.000 0.242 76 I C 3.112 179.079 176.117 -0.249 0.000 1.091 76 I CA 1.173 62.376 61.300 -0.161 0.000 1.368 76 I CB -0.676 37.144 38.000 -0.301 0.000 1.058 76 I HN 0.437 nan 8.210 nan 0.000 0.410 77 A N 0.321 122.986 122.820 -0.258 0.000 1.902 77 A HA -0.131 4.189 4.320 0.000 0.000 0.217 77 A C 2.421 179.967 177.584 -0.064 0.000 1.181 77 A CA 1.585 53.479 52.037 -0.238 0.000 0.623 77 A CB -0.895 18.084 19.000 -0.034 0.000 0.818 77 A HN 0.235 nan 8.150 nan 0.000 0.443 78 V N 0.172 120.033 119.914 -0.088 0.000 2.261 78 V HA -0.247 3.874 4.120 0.000 0.000 0.246 78 V C 2.643 178.673 176.094 -0.106 0.000 1.047 78 V CA 2.461 64.641 62.300 -0.200 0.000 1.015 78 V CB -0.738 30.818 31.823 -0.444 0.000 0.642 78 V HN 0.762 nan 8.190 nan 0.000 0.446 79 E N 0.801 120.957 120.200 -0.073 0.000 2.085 79 E HA -0.246 4.104 4.350 0.000 0.000 0.194 79 E C 2.068 178.695 176.600 0.045 0.000 0.994 79 E CA 1.960 58.365 56.400 0.008 0.000 0.801 79 E CB -0.301 29.435 29.700 0.061 0.000 0.743 79 E HN 0.680 nan 8.360 nan 0.000 0.453 80 E N -0.128 120.082 120.200 0.017 0.000 2.106 80 E HA -0.110 4.240 4.350 0.000 0.000 0.192 80 E C 2.253 178.880 176.600 0.044 0.000 0.984 80 E CA 0.961 57.372 56.400 0.019 0.000 0.806 80 E CB -0.114 29.568 29.700 -0.030 0.000 0.750 80 E HN 0.323 nan 8.360 nan 0.000 0.458 81 L N 0.550 121.827 121.223 0.091 0.000 2.093 81 L HA -0.134 4.206 4.340 0.000 0.000 0.208 81 L C 2.567 179.534 176.870 0.161 0.000 1.085 81 L CA 0.843 55.767 54.840 0.139 0.000 0.755 81 L CB -0.382 41.828 42.059 0.251 0.000 0.904 81 L HN 0.137 nan 8.230 nan 0.000 0.435 82 A N -0.426 122.538 122.820 0.240 0.000 1.902 82 A HA -0.243 4.077 4.320 0.000 0.000 0.217 82 A C 2.184 179.826 177.584 0.095 0.000 1.181 82 A CA 1.406 53.565 52.037 0.203 0.000 0.623 82 A CB -0.445 18.669 19.000 0.190 0.000 0.818 82 A HN 0.464 nan 8.150 nan 0.000 0.443 83 Q N -1.084 118.760 119.800 0.072 0.000 2.181 83 Q HA -0.119 4.222 4.340 0.000 0.000 0.205 83 Q C 1.403 177.415 176.000 0.021 0.000 0.980 83 Q CA 0.965 56.791 55.803 0.040 0.000 0.862 83 Q CB -0.211 28.544 28.738 0.030 0.000 0.905 83 Q HN 0.453 nan 8.270 nan 0.000 0.429 84 L N -1.310 119.926 121.223 0.021 0.000 2.554 84 L HA 0.094 4.434 4.340 0.000 0.000 0.226 84 L C 1.369 178.238 176.870 -0.001 0.000 1.137 84 L CA 1.641 56.483 54.840 0.004 0.000 0.863 84 L CB -0.116 41.945 42.059 0.003 0.000 0.985 84 L HN 0.400 nan 8.230 nan 0.000 0.451 85 G N -1.551 107.253 108.800 0.007 0.000 2.205 85 G HA2 -0.174 3.786 3.960 0.000 0.000 0.180 85 G HA3 -0.174 3.786 3.960 0.000 0.000 0.180 85 G C 0.343 175.223 174.900 -0.033 0.000 1.004 85 G CA -0.402 44.694 45.100 -0.007 0.000 0.670 85 G HN 0.062 nan 8.290 nan 0.000 0.496 86 I N 1.291 121.825 120.570 -0.060 0.000 2.618 86 I HA 0.317 4.487 4.170 0.000 0.000 0.284 86 I C 1.331 177.358 176.117 -0.151 0.000 1.146 86 I CA 0.258 61.433 61.300 -0.208 0.000 1.425 86 I CB 0.999 38.752 38.000 -0.412 0.000 1.383 86 I HN 0.098 nan 8.210 nan 0.000 0.562 87 R N 2.924 123.318 120.500 -0.178 0.000 2.453 87 R HA 0.191 4.531 4.340 0.000 0.000 0.233 87 R C -0.176 176.108 176.300 -0.027 0.000 0.895 87 R CA 0.228 56.315 56.100 -0.023 0.000 1.028 87 R CB 0.536 30.834 30.300 -0.003 0.000 1.255 87 R HN 0.527 nan 8.270 nan 0.000 0.571 88 T N 1.346 115.762 114.554 -0.230 0.000 2.841 88 T HA 0.584 4.934 4.350 0.000 0.000 0.285 88 T C -0.946 173.555 174.700 -0.331 0.000 0.991 88 T CA -0.280 61.743 62.100 -0.128 0.000 0.966 88 T CB 1.191 70.008 68.868 -0.085 0.000 0.962 88 T HN -0.149 nan 8.240 nan 0.000 0.438 89 F N 2.683 122.628 119.950 -0.009 0.000 2.493 89 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 89 F C -0.271 175.524 175.800 -0.009 0.000 1.126 89 F CA -1.099 56.895 58.000 -0.009 0.000 0.937 89 F CB 1.457 40.447 39.000 -0.016 0.000 1.146 89 F HN 0.182 nan 8.300 nan 0.000 0.442 90 L N 3.967 125.270 121.223 0.133 0.000 2.343 90 L HA 0.553 4.893 4.340 0.000 0.000 0.278 90 L C -0.290 176.625 176.870 0.075 0.000 0.996 90 L CA -0.720 54.167 54.840 0.078 0.000 0.831 90 L CB 2.036 44.114 42.059 0.031 0.000 1.232 90 L HN 0.593 nan 8.230 nan 0.000 0.413 91 R N 2.841 123.378 120.500 0.061 0.000 2.349 91 R HA 0.635 4.976 4.340 0.000 0.000 0.299 91 R C -1.070 175.248 176.300 0.031 0.000 1.027 91 R CA -0.509 55.620 56.100 0.049 0.000 0.958 91 R CB 1.399 31.720 30.300 0.036 0.000 1.047 91 R HN 0.544 nan 8.270 nan 0.000 0.468 92 I N 3.108 123.695 120.570 0.029 0.000 2.498 92 I HA 0.720 4.891 4.170 0.000 0.000 0.290 92 I C -0.733 175.396 176.117 0.019 0.000 1.032 92 I CA -0.087 61.225 61.300 0.019 0.000 1.073 92 I CB 2.038 40.046 38.000 0.014 0.000 1.251 92 I HN 0.741 nan 8.210 nan 0.000 0.426 93 G N 3.712 112.522 108.800 0.017 0.000 2.663 93 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 93 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 93 G C -1.478 173.432 174.900 0.016 0.000 1.372 93 G CA -0.235 44.876 45.100 0.018 0.000 0.781 93 G HN 0.690 nan 8.290 nan 0.000 0.491 94 T N -2.491 112.073 114.554 0.017 0.000 2.861 94 T HA 0.745 5.095 4.350 0.000 0.000 0.287 94 T C -0.429 174.280 174.700 0.015 0.000 1.003 94 T CA -0.548 61.560 62.100 0.014 0.000 0.977 94 T CB 2.060 70.935 68.868 0.011 0.000 0.996 94 T HN 0.879 nan 8.240 nan 0.000 0.448 95 T N 0.454 115.015 114.554 0.010 0.000 2.804 95 T HA 0.767 5.117 4.350 0.000 0.000 0.290 95 T C -0.402 174.299 174.700 0.001 0.000 1.099 95 T CA -0.400 61.705 62.100 0.007 0.000 1.011 95 T CB 1.441 70.315 68.868 0.010 0.000 1.291 95 T HN 1.118 nan 8.240 nan 0.000 0.523 96 G N 0.786 109.586 108.800 -0.000 0.000 2.372 96 G HA2 0.663 4.623 3.960 0.000 0.000 0.323 96 G HA3 0.663 4.623 3.960 0.000 0.000 0.323 96 G C -0.240 174.665 174.900 0.008 0.000 1.152 96 G CA -0.203 44.893 45.100 -0.007 0.000 0.906 96 G HN 0.924 nan 8.290 nan 0.000 0.460 97 A N 1.698 124.509 122.820 -0.016 0.000 2.287 97 A HA 0.656 4.976 4.320 0.000 0.000 0.273 97 A C 0.945 178.522 177.584 -0.011 0.000 1.091 97 A CA -0.461 51.555 52.037 -0.035 0.000 0.817 97 A CB 0.470 19.410 19.000 -0.100 0.000 1.069 97 A HN 1.326 nan 8.150 nan 0.000 0.492 98 I N -3.069 117.500 120.570 -0.001 0.000 4.225 98 I HA 0.277 4.447 4.170 0.000 0.000 0.327 98 I C -0.389 175.722 176.117 -0.009 0.000 1.422 98 I CA -0.294 61.029 61.300 0.038 0.000 1.150 98 I CB 0.344 38.448 38.000 0.174 0.000 1.192 98 I HN 0.264 nan 8.210 nan 0.000 0.440 99 Q N 2.097 121.832 119.800 -0.107 0.000 2.307 99 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 99 Q C -1.966 173.914 176.000 -0.200 0.000 0.961 99 Q CA -1.966 53.739 55.803 -0.163 0.000 0.882 99 Q CB 1.962 30.486 28.738 -0.357 0.000 1.264 99 Q HN 0.004 nan 8.270 nan 0.000 0.446 100 P HA -0.181 nan 4.420 nan 0.000 0.218 100 P C 0.622 177.911 177.300 -0.018 0.000 1.146 100 P CA 1.517 64.602 63.100 -0.024 0.000 0.813 100 P CB 0.130 31.853 31.700 0.037 0.000 0.778 101 H N -2.728 116.326 119.070 -0.028 0.000 2.547 101 H HA 0.234 4.790 4.556 0.000 0.000 0.266 101 H C 0.450 175.760 175.328 -0.031 0.000 0.988 101 H CA -0.204 55.840 56.048 -0.006 0.000 1.147 101 H CB -0.916 28.855 29.762 0.016 0.000 1.365 101 H HN 0.071 nan 8.280 nan 0.000 0.589 102 I N 2.147 122.420 120.570 -0.496 0.000 2.331 102 I HA 0.166 4.336 4.170 0.000 0.000 0.292 102 I C -0.413 175.635 176.117 -0.116 0.000 0.998 102 I CA -0.755 60.290 61.300 -0.426 0.000 1.267 102 I CB 0.990 38.598 38.000 -0.652 0.000 1.386 102 I HN 0.279 nan 8.210 nan 0.000 0.476 103 N N 5.034 123.753 118.700 0.032 0.000 2.430 103 N HA 0.355 5.095 4.740 0.000 0.000 0.298 103 N C -0.505 175.027 175.510 0.036 0.000 1.130 103 N CA -0.595 52.476 53.050 0.036 0.000 0.894 103 N CB 2.148 40.674 38.487 0.064 0.000 1.209 103 N HN 0.154 nan 8.380 nan 0.000 0.503 104 V N 0.788 120.714 119.914 0.020 0.000 2.788 104 V HA 0.222 4.342 4.120 0.000 0.000 0.307 104 V C 1.594 177.710 176.094 0.035 0.000 1.069 104 V CA 1.368 63.680 62.300 0.020 0.000 1.173 104 V CB 0.242 32.071 31.823 0.010 0.000 0.925 104 V HN 1.057 nan 8.190 nan 0.000 0.492 105 G N 3.337 112.161 108.800 0.040 0.000 2.258 105 G HA2 -0.198 3.762 3.960 0.000 0.000 0.233 105 G HA3 -0.198 3.762 3.960 0.000 0.000 0.233 105 G C 0.007 174.952 174.900 0.074 0.000 1.006 105 G CA 0.123 45.257 45.100 0.058 0.000 0.620 105 G HN 0.684 nan 8.290 nan 0.000 0.511 106 D N 0.071 120.518 120.400 0.079 0.000 2.371 106 D HA 0.522 5.162 4.640 0.000 0.000 0.242 106 D C 0.496 176.852 176.300 0.093 0.000 1.218 106 D CA 0.100 54.160 54.000 0.099 0.000 0.945 106 D CB 1.523 42.440 40.800 0.195 0.000 1.137 106 D HN 0.264 nan 8.370 nan 0.000 0.464 107 V N 1.329 121.294 119.914 0.084 0.000 2.555 107 V HA 0.360 4.480 4.120 0.000 0.000 0.302 107 V C -0.187 175.960 176.094 0.089 0.000 1.038 107 V CA -0.761 61.578 62.300 0.065 0.000 0.887 107 V CB 1.531 33.373 31.823 0.032 0.000 0.991 107 V HN 0.269 nan 8.190 nan 0.000 0.434 108 L N 5.082 126.347 121.223 0.071 0.000 2.298 108 L HA 0.593 4.933 4.340 0.000 0.000 0.284 108 L C -0.723 176.169 176.870 0.037 0.000 1.013 108 L CA -0.750 54.132 54.840 0.070 0.000 0.824 108 L CB 1.813 43.896 42.059 0.040 0.000 1.221 108 L HN 0.339 nan 8.230 nan 0.000 0.418 109 V N 1.999 121.935 119.914 0.037 0.000 2.333 109 V HA 0.224 4.344 4.120 0.000 0.000 0.274 109 V C 0.441 176.543 176.094 0.012 0.000 1.028 109 V CA -0.438 61.872 62.300 0.016 0.000 0.851 109 V CB 1.375 33.202 31.823 0.006 0.000 1.000 109 V HN 0.722 nan 8.190 nan 0.000 0.456 110 T N 3.787 118.341 114.554 -0.001 0.000 2.779 110 T HA 0.146 4.496 4.350 0.000 0.000 0.296 110 T C 1.414 176.110 174.700 -0.005 0.000 0.938 110 T CA 0.312 62.405 62.100 -0.012 0.000 1.119 110 T CB 1.010 69.862 68.868 -0.026 0.000 0.891 110 T HN 0.956 nan 8.240 nan 0.000 0.526 111 T N 0.490 115.042 114.554 -0.002 0.000 3.009 111 T HA 0.496 4.846 4.350 0.000 0.000 0.258 111 T C 0.682 175.378 174.700 -0.006 0.000 1.063 111 T CA 0.195 62.300 62.100 0.009 0.000 1.139 111 T CB 0.209 69.089 68.868 0.020 0.000 0.890 111 T HN 0.784 nan 8.240 nan 0.000 0.471 112 A N 0.106 122.909 122.820 -0.029 0.000 2.597 112 A HA 0.657 4.977 4.320 0.000 0.000 0.292 112 A C -1.034 176.504 177.584 -0.076 0.000 1.057 112 A CA -0.869 51.141 52.037 -0.045 0.000 0.674 112 A CB 1.086 20.057 19.000 -0.048 0.000 1.278 112 A HN 0.187 nan 8.150 nan 0.000 0.416 113 S N -0.258 115.389 115.700 -0.088 0.000 2.532 113 S HA 0.615 5.085 4.470 0.000 0.000 0.301 113 S C -0.322 174.177 174.600 -0.169 0.000 1.083 113 S CA -0.601 57.518 58.200 -0.135 0.000 1.025 113 S CB 1.713 64.845 63.200 -0.113 0.000 1.056 113 S HN 0.907 nan 8.310 nan 0.000 0.494 114 V N 3.129 122.875 119.914 -0.279 0.000 2.470 114 V HA 0.194 4.314 4.120 0.000 0.000 0.276 114 V C 0.575 176.522 176.094 -0.246 0.000 1.040 114 V CA -0.065 62.025 62.300 -0.350 0.000 1.008 114 V CB -0.027 31.361 31.823 -0.725 0.000 0.990 114 V HN 0.688 nan 8.190 nan 0.000 0.477 115 R N 5.078 125.499 120.500 -0.132 0.000 2.608 115 R HA 0.242 4.582 4.340 0.000 0.000 0.277 115 R C -0.364 175.919 176.300 -0.028 0.000 1.341 115 R CA -0.477 55.590 56.100 -0.055 0.000 1.199 115 R CB 0.199 30.503 30.300 0.006 0.000 1.156 115 R HN 0.474 nan 8.270 nan 0.000 0.558 116 L N 1.938 123.135 121.223 -0.043 0.000 2.818 116 L HA 0.092 4.432 4.340 0.000 0.000 0.243 116 L C 0.445 177.338 176.870 0.038 0.000 1.185 116 L CA 0.342 55.193 54.840 0.018 0.000 0.988 116 L CB -0.658 41.415 42.059 0.023 0.000 1.292 116 L HN 0.495 nan 8.230 nan 0.000 0.519 117 D N -2.046 118.369 120.400 0.025 0.000 2.564 117 D HA 0.342 4.982 4.640 0.000 0.000 0.273 117 D C 1.090 177.410 176.300 0.033 0.000 1.192 117 D CA -0.011 54.005 54.000 0.028 0.000 1.080 117 D CB 0.958 41.766 40.800 0.014 0.000 1.160 117 D HN -0.085 nan 8.370 nan 0.000 0.607 118 G N -1.349 107.459 108.800 0.013 0.000 2.720 118 G HA2 0.222 4.183 3.960 0.000 0.000 0.204 118 G HA3 0.222 4.183 3.960 0.000 0.000 0.204 118 G C 1.354 176.219 174.900 -0.057 0.000 1.113 118 G CA 0.630 45.734 45.100 0.006 0.000 0.805 118 G HN 0.605 nan 8.290 nan 0.000 0.536 119 A N 1.771 124.527 122.820 -0.106 0.000 1.930 119 A HA -0.003 4.318 4.320 0.000 0.000 0.217 119 A C 2.699 180.329 177.584 0.077 0.000 1.175 119 A CA 2.421 54.360 52.037 -0.164 0.000 0.627 119 A CB -0.794 18.167 19.000 -0.066 0.000 0.815 119 A HN 0.765 nan 8.150 nan 0.000 0.443 120 S N 0.498 116.268 115.700 0.116 0.000 2.387 120 S HA -0.189 4.281 4.470 0.000 0.000 0.230 120 S C 1.762 176.500 174.600 0.229 0.000 1.035 120 S CA 1.695 60.009 58.200 0.190 0.000 1.014 120 S CB -0.895 62.367 63.200 0.102 0.000 0.836 120 S HN 0.468 nan 8.310 nan 0.000 0.466 121 L N 0.360 121.688 121.223 0.175 0.000 2.362 121 L HA -0.018 4.322 4.340 0.000 0.000 0.219 121 L C 2.233 179.209 176.870 0.178 0.000 1.134 121 L CA 1.076 56.020 54.840 0.172 0.000 0.807 121 L CB -0.747 41.411 42.059 0.164 0.000 0.927 121 L HN 0.343 nan 8.230 nan 0.000 0.447 122 H N -1.595 117.421 119.070 -0.090 0.000 2.555 122 H HA 0.026 4.582 4.556 0.001 0.000 0.269 122 H C 1.347 176.347 175.328 -0.547 0.000 0.988 122 H CA 0.692 56.547 56.048 -0.321 0.000 1.178 122 H CB 0.004 29.505 29.762 -0.435 0.000 1.373 122 H HN 0.257 nan 8.280 nan 0.000 0.588 123 F N -0.998 118.986 119.950 0.056 0.000 2.712 123 F HA 0.566 5.094 4.527 0.000 0.000 0.297 123 F C 0.913 176.651 175.800 -0.105 0.000 1.114 123 F CA 0.427 58.407 58.000 -0.033 0.000 1.305 123 F CB 0.862 39.828 39.000 -0.056 0.000 1.086 123 F HN 0.049 nan 8.300 nan 0.000 0.599 124 A N 0.040 122.902 122.820 0.069 0.000 2.599 124 A HA 0.555 4.876 4.320 0.000 0.000 0.294 124 A C -2.814 174.805 177.584 0.059 0.000 1.055 124 A CA -1.227 50.796 52.037 -0.023 0.000 0.683 124 A CB 0.314 19.190 19.000 -0.207 0.000 1.278 124 A HN -0.180 nan 8.150 nan 0.000 0.412 125 P HA 0.133 nan 4.420 nan 0.000 0.270 125 P C 0.869 178.245 177.300 0.127 0.000 1.223 125 P CA -0.253 62.897 63.100 0.084 0.000 0.785 125 P CB 0.635 32.378 31.700 0.072 0.000 0.923 126 L N 2.062 123.346 121.223 0.102 0.000 2.189 126 L HA -0.218 4.122 4.340 0.000 0.000 0.214 126 L C 1.945 178.880 176.870 0.108 0.000 1.097 126 L CA 2.007 56.909 54.840 0.102 0.000 0.764 126 L CB -1.303 40.804 42.059 0.080 0.000 0.900 126 L HN 0.299 nan 8.230 nan 0.000 0.436 127 E N -1.171 119.094 120.200 0.108 0.000 2.204 127 E HA -0.169 4.181 4.350 0.000 0.000 0.195 127 E C 0.589 177.247 176.600 0.097 0.000 0.990 127 E CA 0.489 56.942 56.400 0.089 0.000 0.821 127 E CB -0.418 29.330 29.700 0.081 0.000 0.750 127 E HN 0.418 nan 8.360 nan 0.000 0.477 128 F N 3.004 122.969 119.950 0.024 0.000 2.495 128 F HA 0.169 4.696 4.527 0.001 0.000 0.365 128 F C -1.999 173.810 175.800 0.015 0.000 1.090 128 F CA -2.795 55.218 58.000 0.022 0.000 1.235 128 F CB 0.604 39.622 39.000 0.031 0.000 1.119 128 F HN -0.124 nan 8.300 nan 0.000 0.562 129 P HA 0.166 nan 4.420 nan 0.000 0.280 129 P C -1.344 175.903 177.300 -0.089 0.000 1.244 129 P CA -0.458 62.509 63.100 -0.222 0.000 0.784 129 P CB 1.392 32.913 31.700 -0.297 0.000 0.913 130 A N 4.018 126.837 122.820 -0.003 0.000 3.056 130 A HA 0.385 4.705 4.320 0.000 0.000 0.274 130 A C 0.547 178.126 177.584 -0.008 0.000 1.661 130 A CA -0.473 51.583 52.037 0.033 0.000 1.363 130 A CB -1.091 17.916 19.000 0.012 0.000 1.139 130 A HN 0.407 nan 8.150 nan 0.000 0.598 131 V N -0.623 119.285 119.914 -0.011 0.000 2.539 131 V HA 0.782 4.902 4.120 0.000 0.000 0.292 131 V C 0.666 176.772 176.094 0.019 0.000 1.045 131 V CA -0.768 61.524 62.300 -0.013 0.000 0.945 131 V CB 0.807 32.610 31.823 -0.033 0.000 0.993 131 V HN 0.764 nan 8.190 nan 0.000 0.464 132 A N 2.381 125.213 122.820 0.020 0.000 2.322 132 A HA 0.456 4.776 4.320 0.000 0.000 0.269 132 A C 0.098 177.718 177.584 0.060 0.000 1.094 132 A CA -0.225 51.831 52.037 0.032 0.000 0.807 132 A CB 0.186 19.199 19.000 0.022 0.000 1.047 132 A HN 1.110 nan 8.150 nan 0.000 0.487 133 D N 0.535 120.974 120.400 0.065 0.000 2.414 133 D HA 0.103 4.743 4.640 0.000 0.000 0.242 133 D C 0.691 177.057 176.300 0.111 0.000 1.129 133 D CA -0.055 54.000 54.000 0.092 0.000 0.885 133 D CB 0.190 41.037 40.800 0.078 0.000 1.198 133 D HN 0.419 nan 8.370 nan 0.000 0.437 134 F N 2.641 122.597 119.950 0.009 0.000 2.134 134 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 134 F C 1.822 177.625 175.800 0.006 0.000 1.097 134 F CA 1.309 59.312 58.000 0.005 0.000 1.264 134 F CB 0.130 39.131 39.000 0.002 0.000 1.001 134 F HN 0.531 nan 8.300 nan 0.000 0.479 135 E N -0.421 119.737 120.200 -0.070 0.000 2.077 135 E HA -0.231 4.119 4.350 0.000 0.000 0.193 135 E C 2.341 178.838 176.600 -0.170 0.000 0.989 135 E CA 1.545 57.843 56.400 -0.169 0.000 0.800 135 E CB -0.509 29.179 29.700 -0.020 0.000 0.746 135 E HN 0.450 nan 8.360 nan 0.000 0.452 136 C N 0.452 119.703 119.300 -0.082 0.000 2.429 136 C HA -0.103 4.357 4.460 0.000 0.000 0.277 136 C C 2.883 177.819 174.990 -0.089 0.000 1.262 136 C CA 1.095 60.078 59.018 -0.058 0.000 1.733 136 C CB -0.904 26.832 27.740 -0.005 0.000 2.010 136 C HN 0.504 nan 8.230 nan 0.000 0.483 137 T N 0.357 114.846 114.554 -0.109 0.000 2.821 137 T HA -0.144 4.207 4.350 0.000 0.000 0.267 137 T C 1.821 176.416 174.700 -0.175 0.000 1.046 137 T CA 2.066 64.102 62.100 -0.108 0.000 1.139 137 T CB -0.416 68.409 68.868 -0.073 0.000 0.871 137 T HN 0.590 nan 8.240 nan 0.000 0.454 138 T N 2.031 116.390 114.554 -0.325 0.000 2.674 138 T HA -0.034 4.316 4.350 0.000 0.000 0.265 138 T C 2.418 177.005 174.700 -0.189 0.000 1.039 138 T CA 1.237 63.133 62.100 -0.339 0.000 1.150 138 T CB -0.643 67.885 68.868 -0.566 0.000 0.864 138 T HN 0.415 nan 8.240 nan 0.000 0.427 139 A N 1.185 123.907 122.820 -0.163 0.000 1.917 139 A HA -0.079 4.241 4.320 0.000 0.000 0.219 139 A C 2.318 179.856 177.584 -0.076 0.000 1.182 139 A CA 1.454 53.431 52.037 -0.101 0.000 0.633 139 A CB -0.963 17.988 19.000 -0.082 0.000 0.819 139 A HN 0.492 nan 8.150 nan 0.000 0.448 140 L N -0.852 120.327 121.223 -0.073 0.000 2.056 140 L HA -0.151 4.189 4.340 0.000 0.000 0.207 140 L C 2.531 179.372 176.870 -0.049 0.000 1.078 140 L CA 1.061 55.871 54.840 -0.049 0.000 0.749 140 L CB -0.544 41.492 42.059 -0.037 0.000 0.901 140 L HN 0.250 nan 8.230 nan 0.000 0.433 141 V N -0.076 119.801 119.914 -0.062 0.000 2.343 141 V HA -0.257 3.863 4.120 0.000 0.000 0.247 141 V C 2.365 178.427 176.094 -0.054 0.000 1.051 141 V CA 1.798 64.065 62.300 -0.055 0.000 1.036 141 V CB -0.466 31.321 31.823 -0.060 0.000 0.654 141 V HN 0.477 nan 8.190 nan 0.000 0.451 142 E N 0.412 120.574 120.200 -0.063 0.000 2.072 142 E HA -0.153 4.197 4.350 0.000 0.000 0.191 142 E C 2.341 178.913 176.600 -0.047 0.000 0.985 142 E CA 1.229 57.597 56.400 -0.054 0.000 0.801 142 E CB -0.344 29.321 29.700 -0.058 0.000 0.750 142 E HN 0.593 nan 8.360 nan 0.000 0.452 143 A N 1.779 124.571 122.820 -0.046 0.000 1.902 143 A HA -0.116 4.204 4.320 0.000 0.000 0.217 143 A C 2.444 180.002 177.584 -0.043 0.000 1.181 143 A CA 1.689 53.702 52.037 -0.041 0.000 0.623 143 A CB -0.684 18.295 19.000 -0.036 0.000 0.818 143 A HN 0.285 nan 8.150 nan 0.000 0.443 144 A N -0.172 122.623 122.820 -0.041 0.000 1.908 144 A HA -0.207 4.113 4.320 0.000 0.000 0.218 144 A C 2.154 179.706 177.584 -0.053 0.000 1.181 144 A CA 2.080 54.090 52.037 -0.044 0.000 0.627 144 A CB -0.479 18.499 19.000 -0.037 0.000 0.818 144 A HN 0.565 nan 8.150 nan 0.000 0.445 145 K N 0.352 120.723 120.400 -0.050 0.000 2.097 145 K HA -0.148 4.172 4.320 0.000 0.000 0.206 145 K C 2.215 178.785 176.600 -0.049 0.000 1.049 145 K CA 1.718 57.976 56.287 -0.049 0.000 0.933 145 K CB -0.220 32.254 32.500 -0.043 0.000 0.717 145 K HN 0.595 nan 8.250 nan 0.000 0.442 146 S N 0.966 116.638 115.700 -0.048 0.000 2.442 146 S HA -0.139 4.331 4.470 0.000 0.000 0.236 146 S C 1.684 176.250 174.600 -0.057 0.000 1.007 146 S CA 1.163 59.335 58.200 -0.046 0.000 0.965 146 S CB -0.640 62.535 63.200 -0.041 0.000 0.773 146 S HN 0.528 nan 8.310 nan 0.000 0.504 147 I N -3.346 117.179 120.570 -0.074 0.000 3.974 147 I HA 0.654 4.824 4.170 0.000 0.000 0.334 147 I C 1.152 177.200 176.117 -0.115 0.000 1.437 147 I CA -0.089 61.149 61.300 -0.104 0.000 1.113 147 I CB -0.010 37.904 38.000 -0.143 0.000 1.063 147 I HN 0.245 nan 8.210 nan 0.000 0.400 148 G N 1.545 110.295 108.800 -0.083 0.000 2.147 148 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 148 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 148 G C 0.400 175.256 174.900 -0.073 0.000 1.005 148 G CA 0.009 45.066 45.100 -0.072 0.000 0.713 148 G HN 0.951 nan 8.290 nan 0.000 0.515 149 A N -0.137 122.636 122.820 -0.078 0.000 2.407 149 A HA 0.670 4.990 4.320 0.000 0.000 0.248 149 A C 0.806 178.357 177.584 -0.055 0.000 1.082 149 A CA 0.956 52.957 52.037 -0.060 0.000 0.785 149 A CB 0.426 19.396 19.000 -0.050 0.000 1.020 149 A HN 0.785 nan 8.150 nan 0.000 0.489 150 T N 2.763 117.289 114.554 -0.046 0.000 2.729 150 T HA 0.453 4.803 4.350 0.000 0.000 0.296 150 T C 0.079 174.703 174.700 -0.126 0.000 0.928 150 T CA 0.278 62.325 62.100 -0.088 0.000 1.045 150 T CB 0.304 69.136 68.868 -0.059 0.000 0.902 150 T HN 0.644 nan 8.240 nan 0.000 0.500 151 T N 4.344 118.785 114.554 -0.188 0.000 2.855 151 T HA 0.407 4.757 4.350 0.000 0.000 0.281 151 T C -0.529 173.982 174.700 -0.314 0.000 1.007 151 T CA -0.779 61.218 62.100 -0.171 0.000 1.009 151 T CB 0.831 69.649 68.868 -0.083 0.000 0.983 151 T HN 0.521 nan 8.240 nan 0.000 0.455 152 H N 0.958 120.045 119.070 0.028 0.000 2.538 152 H HA 0.555 5.111 4.556 0.000 0.000 0.353 152 H C -0.998 174.345 175.328 0.026 0.000 1.109 152 H CA -0.535 55.540 56.048 0.045 0.000 1.192 152 H CB 1.865 31.660 29.762 0.056 0.000 1.555 152 H HN 0.265 nan 8.280 nan 0.000 0.518 153 V N 2.516 122.512 119.914 0.136 0.000 2.407 153 V HA 0.680 4.800 4.120 0.000 0.000 0.291 153 V C 0.473 176.612 176.094 0.074 0.000 1.018 153 V CA -0.334 62.011 62.300 0.075 0.000 0.842 153 V CB 1.325 33.176 31.823 0.047 0.000 0.996 153 V HN 1.068 nan 8.190 nan 0.000 0.426 154 G N 3.211 112.040 108.800 0.047 0.000 2.435 154 G HA2 0.485 4.446 3.960 0.000 0.000 0.296 154 G HA3 0.485 4.446 3.960 0.000 0.000 0.296 154 G C -1.435 173.459 174.900 -0.010 0.000 1.240 154 G CA -0.428 44.688 45.100 0.027 0.000 0.872 154 G HN 0.470 nan 8.290 nan 0.000 0.480 155 V N 0.727 120.620 119.914 -0.034 0.000 2.509 155 V HA 0.643 4.764 4.120 0.000 0.000 0.284 155 V C 0.193 176.205 176.094 -0.136 0.000 1.047 155 V CA -0.155 62.095 62.300 -0.083 0.000 0.952 155 V CB 1.302 33.072 31.823 -0.089 0.000 0.988 155 V HN 0.720 nan 8.190 nan 0.000 0.469 156 T N 3.546 117.994 114.554 -0.176 0.000 2.841 156 T HA 0.655 5.005 4.350 0.000 0.000 0.283 156 T C -0.061 174.426 174.700 -0.356 0.000 1.000 156 T CA -0.271 61.688 62.100 -0.235 0.000 0.977 156 T CB 1.626 70.403 68.868 -0.151 0.000 0.979 156 T HN 0.934 nan 8.240 nan 0.000 0.446 157 A N 2.356 124.840 122.820 -0.561 0.000 2.289 157 A HA 0.662 4.982 4.320 0.000 0.000 0.298 157 A C 0.248 177.597 177.584 -0.391 0.000 1.208 157 A CA -0.441 51.166 52.037 -0.718 0.000 0.845 157 A CB 0.465 18.660 19.000 -1.341 0.000 1.125 157 A HN 0.629 nan 8.150 nan 0.000 0.517 158 S N 1.697 117.240 115.700 -0.261 0.000 2.659 158 S HA 0.661 5.131 4.470 0.000 0.000 0.312 158 S C -0.344 174.229 174.600 -0.044 0.000 1.114 158 S CA -0.290 57.847 58.200 -0.105 0.000 1.063 158 S CB 0.834 63.980 63.200 -0.089 0.000 0.996 158 S HN 1.081 nan 8.310 nan 0.000 0.478 159 S N 2.542 118.256 115.700 0.024 0.000 2.704 159 S HA 0.498 4.968 4.470 0.000 0.000 0.296 159 S C -0.244 174.391 174.600 0.059 0.000 1.138 159 S CA -0.592 57.640 58.200 0.054 0.000 0.875 159 S CB 1.296 64.558 63.200 0.103 0.000 1.151 159 S HN 0.689 nan 8.310 nan 0.000 0.500 160 D N 1.136 121.573 120.400 0.062 0.000 2.349 160 D HA 0.127 4.767 4.640 0.000 0.000 0.215 160 D C 0.430 176.780 176.300 0.084 0.000 1.016 160 D CA 0.577 54.614 54.000 0.062 0.000 0.870 160 D CB 0.231 41.059 40.800 0.048 0.000 0.917 160 D HN 0.423 nan 8.370 nan 0.000 0.524 161 T N 0.006 114.614 114.554 0.090 0.000 2.845 161 T HA 0.248 4.599 4.350 0.000 0.000 0.288 161 T C -0.168 174.609 174.700 0.128 0.000 0.980 161 T CA -0.710 61.453 62.100 0.105 0.000 1.071 161 T CB 0.483 69.398 68.868 0.079 0.000 0.941 161 T HN -0.180 nan 8.240 nan 0.000 0.487 184 M N 0.659 120.281 119.600 0.037 0.000 2.128 184 M HA 0.114 4.594 4.480 0.000 0.000 0.253 184 M C 2.209 178.574 176.300 0.108 0.000 1.079 184 M CA 3.934 59.307 55.300 0.121 0.000 1.082 184 M CB -2.565 30.036 32.600 0.002 0.000 1.335 184 M HN 2.081 nan 8.290 nan 0.000 0.401 185 E N -0.155 120.053 120.200 0.013 0.000 2.204 185 E HA -0.196 4.154 4.350 0.000 0.000 0.195 185 E C 1.746 178.328 176.600 -0.030 0.000 0.990 185 E CA 1.649 58.048 56.400 -0.001 0.000 0.821 185 E CB -0.732 nan 29.700 nan 0.000 0.750 185 E HN 0.946 nan 8.360 nan 0.000 0.477 186 E N -1.470 118.648 120.200 -0.137 0.000 2.060 186 E HA -0.077 4.273 4.350 0.000 0.000 0.189 186 E C 1.970 178.484 176.600 -0.143 0.000 0.974 186 E CA 0.577 56.826 56.400 -0.252 0.000 0.808 186 E CB -0.217 29.171 29.700 -0.520 0.000 0.768 186 E HN 0.806 nan 8.360 nan 0.000 0.453 187 W N 1.433 122.770 121.300 0.062 0.000 2.425 187 W HA -0.086 4.574 4.660 0.000 0.000 0.277 187 W C 2.550 179.080 176.519 0.019 0.000 1.231 187 W CA 0.373 57.735 57.345 0.027 0.000 1.248 187 W CB 0.045 29.520 29.460 0.025 0.000 1.117 187 W HN 0.258 nan 8.180 nan 0.000 0.568 188 Q N 0.765 120.714 119.800 0.247 0.000 2.119 188 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 188 Q C 2.333 178.398 176.000 0.108 0.000 0.972 188 Q CA 1.730 57.626 55.803 0.155 0.000 0.847 188 Q CB -0.287 28.522 28.738 0.117 0.000 0.903 188 Q HN 0.224 nan 8.270 nan 0.000 0.433 189 A N 0.232 123.100 122.820 0.080 0.000 2.066 189 A HA -0.065 4.255 4.320 0.000 0.000 0.218 189 A C 1.794 179.420 177.584 0.071 0.000 1.157 189 A CA 0.906 52.976 52.037 0.054 0.000 0.670 189 A CB -0.274 18.737 19.000 0.019 0.000 0.804 189 A HN 0.436 nan 8.150 nan 0.000 0.453 190 M N -1.483 118.186 119.600 0.115 0.000 2.556 190 M HA 0.178 4.658 4.480 0.000 0.000 0.245 190 M C 1.387 177.754 176.300 0.111 0.000 1.128 190 M CA 0.803 56.184 55.300 0.134 0.000 1.069 190 M CB 0.229 32.975 32.600 0.244 0.000 1.469 190 M HN 0.586 nan 8.290 nan 0.000 0.494 191 G N 1.278 110.140 108.800 0.103 0.000 2.157 191 G HA2 -0.217 3.744 3.960 0.000 0.000 0.239 191 G HA3 -0.217 3.744 3.960 0.000 0.000 0.239 191 G C 0.181 175.112 174.900 0.050 0.000 0.982 191 G CA 0.109 45.257 45.100 0.080 0.000 0.650 191 G HN 0.526 nan 8.290 nan 0.000 0.527 192 V N -0.712 119.228 119.914 0.042 0.000 2.673 192 V HA 0.533 4.653 4.120 0.000 0.000 0.303 192 V C 1.651 177.705 176.094 -0.067 0.000 1.046 192 V CA 0.912 63.172 62.300 -0.066 0.000 1.126 192 V CB 0.806 32.504 31.823 -0.209 0.000 0.934 192 V HN 0.311 nan 8.190 nan 0.000 0.487 193 M N 3.188 122.731 119.600 -0.095 0.000 2.288 193 M HA 0.177 4.657 4.480 0.000 0.000 0.266 193 M C 0.689 176.936 176.300 -0.088 0.000 1.072 193 M CA 0.976 56.218 55.300 -0.096 0.000 1.132 193 M CB -0.322 32.226 32.600 -0.087 0.000 1.386 193 M HN 1.061 nan 8.290 nan 0.000 0.432 194 N N -1.618 117.004 118.700 -0.130 0.000 3.356 194 N HA 0.150 4.891 4.740 0.000 0.000 0.246 194 N C -1.993 173.402 175.510 -0.193 0.000 1.480 194 N CA -0.689 52.333 53.050 -0.046 0.000 0.877 194 N CB 1.134 39.610 38.487 -0.018 0.000 1.431 194 N HN -0.067 nan 8.380 nan 0.000 0.500 195 Y N -0.534 119.721 120.300 -0.075 0.000 2.524 195 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 195 Y C 0.078 175.932 175.900 -0.076 0.000 1.012 195 Y CA -0.257 57.791 58.100 -0.087 0.000 1.068 195 Y CB 1.808 40.222 38.460 -0.077 0.000 1.249 195 Y HN 0.874 nan 8.280 nan 0.000 0.468 196 E N -0.501 119.747 120.200 0.080 0.000 2.415 196 E HA 0.434 4.784 4.350 0.000 0.000 0.271 196 E C -1.167 175.457 176.600 0.040 0.000 1.094 196 E CA -0.715 55.712 56.400 0.045 0.000 0.881 196 E CB 0.880 30.592 29.700 0.020 0.000 1.581 196 E HN 0.469 nan 8.360 nan 0.000 0.460 197 M N -0.493 119.134 119.600 0.045 0.000 2.304 197 M HA 0.300 4.780 4.480 0.000 0.000 0.281 197 M C 0.246 176.561 176.300 0.025 0.000 1.014 197 M CA 0.279 55.607 55.300 0.046 0.000 1.054 197 M CB 0.504 33.151 32.600 0.079 0.000 1.551 197 M HN 0.503 nan 8.290 nan 0.000 0.548 198 E N -0.088 120.121 120.200 0.015 0.000 2.447 198 E HA 0.043 4.393 4.350 0.000 0.000 0.204 198 E C 1.950 178.538 176.600 -0.020 0.000 0.977 198 E CA 0.713 57.115 56.400 0.002 0.000 0.950 198 E CB 0.140 29.848 29.700 0.013 0.000 0.975 198 E HN 0.355 nan 8.360 nan 0.000 0.496 199 S N 0.982 116.666 115.700 -0.027 0.000 2.368 199 S HA -0.150 4.320 4.470 0.000 0.000 0.225 199 S C 2.262 176.833 174.600 -0.049 0.000 1.030 199 S CA 0.984 59.160 58.200 -0.041 0.000 0.999 199 S CB -0.419 62.753 63.200 -0.046 0.000 0.844 199 S HN 0.243 nan 8.310 nan 0.000 0.459 200 A N 1.829 124.620 122.820 -0.047 0.000 1.883 200 A HA -0.071 4.249 4.320 0.000 0.000 0.217 200 A C 2.459 180.024 177.584 -0.032 0.000 1.186 200 A CA 2.270 54.285 52.037 -0.037 0.000 0.624 200 A CB -1.755 17.226 19.000 -0.031 0.000 0.822 200 A HN 0.585 nan 8.150 nan 0.000 0.444 201 T N -0.026 114.504 114.554 -0.039 0.000 2.674 201 T HA -0.127 4.223 4.350 0.000 0.000 0.265 201 T C 1.876 176.476 174.700 -0.168 0.000 1.039 201 T CA 1.511 63.568 62.100 -0.071 0.000 1.150 201 T CB -0.444 68.395 68.868 -0.048 0.000 0.864 201 T HN 0.357 nan 8.240 nan 0.000 0.427 202 L N 0.946 122.085 121.223 -0.141 0.000 1.989 202 L HA -0.057 4.283 4.340 0.000 0.000 0.211 202 L C 2.081 178.843 176.870 -0.179 0.000 1.071 202 L CA 1.718 56.445 54.840 -0.190 0.000 0.749 202 L CB -0.881 41.106 42.059 -0.120 0.000 0.890 202 L HN 0.105 nan 8.230 nan 0.000 0.431 203 L N -0.567 120.597 121.223 -0.098 0.000 2.046 203 L HA -0.166 4.174 4.340 0.000 0.000 0.208 203 L C 2.504 179.358 176.870 -0.028 0.000 1.077 203 L CA 2.241 57.050 54.840 -0.050 0.000 0.747 203 L CB -1.669 40.377 42.059 -0.023 0.000 0.896 203 L HN 0.353 nan 8.230 nan 0.000 0.432 204 T N -0.055 114.481 114.554 -0.030 0.000 2.701 204 T HA -0.227 4.123 4.350 0.000 0.000 0.263 204 T C 1.831 176.461 174.700 -0.116 0.000 1.040 204 T CA 1.804 63.923 62.100 0.030 0.000 1.147 204 T CB -0.290 68.618 68.868 0.065 0.000 0.865 204 T HN 0.471 nan 8.240 nan 0.000 0.426 205 M N 0.497 119.882 119.600 -0.359 0.000 2.213 205 M HA -0.047 4.433 4.480 0.000 0.000 0.263 205 M C 2.188 178.265 176.300 -0.372 0.000 1.062 205 M CA 1.569 56.474 55.300 -0.658 0.000 1.105 205 M CB -1.118 30.624 32.600 -1.431 0.000 1.385 205 M HN 0.207 nan 8.290 nan 0.000 0.417 206 C N 1.335 120.477 119.300 -0.264 0.000 2.500 206 C HA 0.178 4.638 4.460 0.000 0.000 0.279 206 C C 3.243 178.218 174.990 -0.024 0.000 1.288 206 C CA 0.929 59.860 59.018 -0.145 0.000 1.710 206 C CB -1.201 26.468 27.740 -0.120 0.000 2.052 206 C HN 0.761 nan 8.230 nan 0.000 0.488 207 A N 1.013 123.855 122.820 0.036 0.000 2.121 207 A HA -0.086 4.234 4.320 0.000 0.000 0.218 207 A C 2.073 179.761 177.584 0.173 0.000 1.154 207 A CA 1.888 54.015 52.037 0.149 0.000 0.679 207 A CB -0.514 18.628 19.000 0.237 0.000 0.795 207 A HN 0.711 nan 8.150 nan 0.000 0.458 208 S N -1.905 113.793 115.700 -0.003 0.000 2.557 208 S HA 0.208 4.678 4.470 0.000 0.000 0.223 208 S C 0.795 175.345 174.600 -0.083 0.000 0.969 208 S CA 0.081 58.174 58.200 -0.178 0.000 0.927 208 S CB 0.089 62.995 63.200 -0.490 0.000 0.806 208 S HN 0.624 nan 8.310 nan 0.000 0.489 209 Q N 0.253 120.035 119.800 -0.030 0.000 2.064 209 Q HA 0.359 4.699 4.340 0.000 0.000 0.213 209 Q C 0.706 176.720 176.000 0.023 0.000 0.779 209 Q CA 0.065 55.865 55.803 -0.006 0.000 1.032 209 Q CB 1.128 29.856 28.738 -0.016 0.000 1.203 209 Q HN 0.608 nan 8.270 nan 0.000 0.457 210 G N 1.416 110.240 108.800 0.039 0.000 2.147 210 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 210 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 210 G C -0.106 174.834 174.900 0.066 0.000 1.005 210 G CA 0.117 45.249 45.100 0.054 0.000 0.713 210 G HN 0.245 nan 8.290 nan 0.000 0.515 211 L N -0.290 120.976 121.223 0.071 0.000 2.334 211 L HA 0.645 4.985 4.340 0.000 0.000 0.275 211 L C 0.986 177.928 176.870 0.120 0.000 1.036 211 L CA -1.067 53.846 54.840 0.122 0.000 0.807 211 L CB 1.260 43.407 42.059 0.147 0.000 1.231 211 L HN 0.039 nan 8.230 nan 0.000 0.438 212 R N 1.840 122.431 120.500 0.151 0.000 2.265 212 R HA 0.753 5.093 4.340 0.000 0.000 0.319 212 R C -0.717 175.681 176.300 0.164 0.000 1.006 212 R CA -0.461 55.711 56.100 0.121 0.000 0.880 212 R CB 1.617 31.968 30.300 0.085 0.000 1.077 212 R HN 0.732 nan 8.270 nan 0.000 0.454 213 A N 1.529 124.415 122.820 0.111 0.000 2.435 213 A HA 0.855 5.175 4.320 0.000 0.000 0.304 213 A C -0.730 176.890 177.584 0.059 0.000 1.064 213 A CA -0.675 51.426 52.037 0.105 0.000 0.727 213 A CB 2.245 21.276 19.000 0.053 0.000 1.284 213 A HN 0.760 nan 8.150 nan 0.000 0.415 214 G N -0.307 108.524 108.800 0.053 0.000 2.690 214 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 214 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 214 G C -1.211 173.703 174.900 0.023 0.000 1.403 214 G CA -0.402 44.712 45.100 0.024 0.000 0.864 214 G HN 1.159 nan 8.290 nan 0.000 0.480 215 M N 1.373 120.978 119.600 0.009 0.000 2.322 215 M HA 0.695 5.175 4.480 0.000 0.000 0.286 215 M C -2.019 174.283 176.300 0.004 0.000 1.111 215 M CA -0.849 54.456 55.300 0.008 0.000 0.941 215 M CB 2.358 34.959 32.600 0.001 0.000 1.671 215 M HN 0.690 nan 8.290 nan 0.000 0.470 216 V N 4.056 123.975 119.914 0.008 0.000 2.709 216 V HA 1.014 5.134 4.120 0.000 0.000 0.308 216 V C -1.534 174.568 176.094 0.013 0.000 1.062 216 V CA -0.063 62.242 62.300 0.009 0.000 0.901 216 V CB 1.921 33.749 31.823 0.008 0.000 1.003 216 V HN 1.055 nan 8.190 nan 0.000 0.425 217 A N 4.155 126.985 122.820 0.016 0.000 2.414 217 A HA 0.896 5.216 4.320 0.000 0.000 0.306 217 A C -0.029 177.570 177.584 0.025 0.000 1.054 217 A CA -0.159 51.889 52.037 0.018 0.000 0.724 217 A CB 1.781 20.788 19.000 0.012 0.000 1.267 217 A HN 1.555 nan 8.150 nan 0.000 0.418 218 G N 0.315 109.129 108.800 0.025 0.000 2.353 218 G HA2 0.491 4.451 3.960 0.000 0.000 0.284 218 G HA3 0.491 4.451 3.960 0.000 0.000 0.284 218 G C -0.337 174.577 174.900 0.023 0.000 1.172 218 G CA -0.262 44.856 45.100 0.030 0.000 0.854 218 G HN 0.852 nan 8.290 nan 0.000 0.485 219 V N 4.563 124.494 119.914 0.029 0.000 2.381 219 V HA 0.054 4.174 4.120 0.000 0.000 0.257 219 V C 1.400 177.501 176.094 0.010 0.000 1.057 219 V CA 0.075 62.385 62.300 0.017 0.000 1.013 219 V CB 0.146 31.980 31.823 0.019 0.000 1.069 219 V HN 0.772 nan 8.190 nan 0.000 0.484 220 I N 2.809 123.381 120.570 0.003 0.000 3.968 220 I HA 0.414 4.584 4.170 0.000 0.000 0.328 220 I C 0.161 176.275 176.117 -0.005 0.000 1.290 220 I CA 0.303 61.602 61.300 -0.002 0.000 1.163 220 I CB 0.561 38.559 38.000 -0.003 0.000 1.024 220 I HN 0.348 nan 8.210 nan 0.000 0.413 221 V N 1.174 121.083 119.914 -0.009 0.000 3.147 221 V HA 0.425 4.545 4.120 0.000 0.000 0.299 221 V C -1.411 174.671 176.094 -0.019 0.000 1.302 221 V CA -0.703 61.589 62.300 -0.014 0.000 1.015 221 V CB 2.087 33.900 31.823 -0.018 0.000 1.086 221 V HN 0.325 nan 8.190 nan 0.000 0.437 222 N N 2.048 120.736 118.700 -0.021 0.000 2.732 222 N HA 0.274 5.014 4.740 0.000 0.000 0.247 222 N C -0.161 175.335 175.510 -0.024 0.000 1.305 222 N CA -0.114 52.920 53.050 -0.028 0.000 0.762 222 N CB 1.696 40.161 38.487 -0.037 0.000 1.361 222 N HN 0.877 nan 8.380 nan 0.000 0.545 223 R N 1.363 121.848 120.500 -0.025 0.000 4.576 223 R HA 0.548 4.888 4.340 0.000 0.000 0.185 223 R C 0.511 176.800 176.300 -0.018 0.000 1.837 223 R CA 0.810 56.896 56.100 -0.024 0.000 1.520 223 R CB -1.152 29.128 30.300 -0.034 0.000 1.403 223 R HN 0.866 nan 8.270 nan 0.000 0.831 234 M N 1.531 121.112 119.600 -0.030 0.000 2.322 234 M HA -0.424 4.056 4.480 0.000 0.000 0.254 234 M C 1.900 178.173 176.300 -0.045 0.000 0.910 234 M CA 3.036 58.318 55.300 -0.030 0.000 0.975 234 M CB -0.425 32.165 32.600 -0.018 0.000 1.486 234 M HN 0.455 nan 8.290 nan 0.000 0.407 235 K N -0.764 119.603 120.400 -0.055 0.000 2.305 235 K HA -0.074 4.247 4.320 0.000 0.000 0.199 235 K C 1.527 178.059 176.600 -0.114 0.000 1.047 235 K CA 1.051 57.298 56.287 -0.066 0.000 0.976 235 K CB -0.255 32.212 32.500 -0.055 0.000 0.765 235 K HN 0.548 nan 8.250 nan 0.000 0.474 236 Q N 1.040 120.748 119.800 -0.152 0.000 2.124 236 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 236 Q C 1.815 177.578 176.000 -0.396 0.000 0.977 236 Q CA 2.027 57.645 55.803 -0.308 0.000 0.850 236 Q CB -0.291 28.283 28.738 -0.273 0.000 0.901 236 Q HN 0.369 nan 8.270 nan 0.000 0.429 237 T N 1.131 115.576 114.554 -0.181 0.000 2.708 237 T HA -0.217 4.133 4.350 0.000 0.000 0.266 237 T C 1.674 176.349 174.700 -0.041 0.000 1.037 237 T CA 1.510 63.567 62.100 -0.071 0.000 1.146 237 T CB -0.218 68.637 68.868 -0.021 0.000 0.865 237 T HN 0.386 nan 8.240 nan 0.000 0.435 238 E N 0.636 120.803 120.200 -0.054 0.000 2.058 238 E HA -0.175 4.176 4.350 0.000 0.000 0.194 238 E C 2.455 179.037 176.600 -0.030 0.000 0.997 238 E CA 1.396 57.777 56.400 -0.031 0.000 0.801 238 E CB -0.237 29.442 29.700 -0.035 0.000 0.746 238 E HN 0.388 nan 8.360 nan 0.000 0.450 239 S N -0.658 114.998 115.700 -0.074 0.000 2.370 239 S HA -0.208 4.262 4.470 0.000 0.000 0.226 239 S C 1.762 176.388 174.600 0.043 0.000 1.033 239 S CA 1.590 59.757 58.200 -0.055 0.000 1.011 239 S CB -0.425 62.701 63.200 -0.124 0.000 0.852 239 S HN 0.484 nan 8.310 nan 0.000 0.457 240 H N -0.163 118.899 119.070 -0.013 0.000 2.428 240 H HA 0.159 4.715 4.556 0.000 0.000 0.296 240 H C 2.408 177.729 175.328 -0.012 0.000 1.062 240 H CA 0.662 56.703 56.048 -0.012 0.000 1.350 240 H CB -0.069 29.688 29.762 -0.009 0.000 1.403 240 H HN 0.542 nan 8.280 nan 0.000 0.533 241 A N 0.576 123.460 122.820 0.107 0.000 1.930 241 A HA -0.097 4.223 4.320 0.000 0.000 0.217 241 A C 2.506 180.109 177.584 0.033 0.000 1.175 241 A CA 1.035 53.104 52.037 0.054 0.000 0.627 241 A CB -0.578 18.443 19.000 0.034 0.000 0.815 241 A HN 0.186 nan 8.150 nan 0.000 0.443 242 V N 0.345 120.274 119.914 0.026 0.000 2.307 242 V HA -0.228 3.892 4.120 0.000 0.000 0.245 242 V C 2.576 178.675 176.094 0.009 0.000 1.045 242 V CA 2.391 64.695 62.300 0.006 0.000 1.024 242 V CB -0.589 31.228 31.823 -0.011 0.000 0.651 242 V HN 0.637 nan 8.190 nan 0.000 0.449 243 K N 0.810 121.226 120.400 0.027 0.000 2.063 243 K HA -0.136 4.184 4.320 0.000 0.000 0.208 243 K C 1.808 178.411 176.600 0.003 0.000 1.048 243 K CA 1.798 58.095 56.287 0.018 0.000 0.928 243 K CB -0.617 31.904 32.500 0.036 0.000 0.713 243 K HN 0.453 nan 8.250 nan 0.000 0.442 244 I N 0.724 121.299 120.570 0.008 0.000 2.226 244 I HA -0.273 3.898 4.170 0.000 0.000 0.245 244 I C 2.102 178.214 176.117 -0.008 0.000 1.100 244 I CA 1.394 62.691 61.300 -0.005 0.000 1.374 244 I CB -0.404 37.596 38.000 -0.001 0.000 1.057 244 I HN 0.084 nan 8.210 nan 0.000 0.413 245 V N -1.796 118.117 119.914 -0.002 0.000 2.427 245 V HA -0.161 3.959 4.120 0.000 0.000 0.248 245 V C 2.318 178.406 176.094 -0.010 0.000 1.051 245 V CA 1.350 63.647 62.300 -0.005 0.000 1.048 245 V CB -1.121 30.702 31.823 0.000 0.000 0.666 245 V HN 0.220 nan 8.190 nan 0.000 0.456 246 V N 0.254 120.162 119.914 -0.011 0.000 2.358 246 V HA -0.144 3.976 4.120 0.000 0.000 0.246 246 V C 2.910 178.994 176.094 -0.016 0.000 1.047 246 V CA 2.140 64.432 62.300 -0.014 0.000 1.035 246 V CB -0.750 31.064 31.823 -0.015 0.000 0.658 246 V HN 0.507 nan 8.190 nan 0.000 0.452 247 E N 0.321 120.511 120.200 -0.017 0.000 2.150 247 E HA -0.128 4.222 4.350 0.000 0.000 0.193 247 E C 2.312 178.897 176.600 -0.025 0.000 0.985 247 E CA 1.374 57.761 56.400 -0.021 0.000 0.814 247 E CB -0.434 29.251 29.700 -0.024 0.000 0.752 247 E HN 0.577 nan 8.360 nan 0.000 0.466 248 A N 1.319 124.124 122.820 -0.025 0.000 1.930 248 A HA -0.020 4.300 4.320 0.000 0.000 0.217 248 A C 2.412 179.978 177.584 -0.029 0.000 1.175 248 A CA 1.709 53.727 52.037 -0.031 0.000 0.627 248 A CB -0.464 18.517 19.000 -0.030 0.000 0.815 248 A HN 0.254 nan 8.150 nan 0.000 0.443 249 A N -0.129 122.676 122.820 -0.024 0.000 1.908 249 A HA -0.204 4.116 4.320 0.000 0.000 0.218 249 A C 2.243 179.811 177.584 -0.026 0.000 1.181 249 A CA 1.785 53.807 52.037 -0.026 0.000 0.627 249 A CB -0.534 18.452 19.000 -0.023 0.000 0.818 249 A HN 0.540 nan 8.150 nan 0.000 0.445 250 R N -0.360 120.127 120.500 -0.023 0.000 2.127 250 R HA -0.116 4.224 4.340 0.000 0.000 0.238 250 R C 2.096 178.383 176.300 -0.022 0.000 1.134 250 R CA 1.572 57.660 56.100 -0.020 0.000 0.975 250 R CB -0.171 30.118 30.300 -0.018 0.000 0.865 250 R HN 0.542 nan 8.270 nan 0.000 0.447 251 R N -0.329 120.155 120.500 -0.027 0.000 2.275 251 R HA 0.040 4.380 4.340 0.000 0.000 0.199 251 R C 1.654 177.936 176.300 -0.029 0.000 0.989 251 R CA 0.466 56.548 56.100 -0.029 0.000 1.016 251 R CB 0.185 30.463 30.300 -0.037 0.000 0.918 251 R HN 0.261 nan 8.270 nan 0.000 0.473 252 L N 1.296 122.501 121.223 -0.029 0.000 2.585 252 L HA 0.210 4.550 4.340 0.000 0.000 0.226 252 L C 0.894 177.749 176.870 -0.025 0.000 1.113 252 L CA -0.153 54.670 54.840 -0.028 0.000 0.876 252 L CB 0.154 42.194 42.059 -0.031 0.000 1.072 252 L HN 0.120 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502