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 1g0u_1_C DATA FIRST_RESID 10 DATA SEQUENCE RALSIFSPDG HIFQVEYALE AVKRGTCAVG VKGKNCVVLG CERRSTLKLQ DATA SEQUENCE DTITPSKVSK IDSHVVLSFS GLNADSRILI EKARVEAQSH RLTLEDPVTV DATA SEQUENCE EYLTRYVAGV QQRYTQSGGV RPFGVSTLIA GFDRDEPKLY QTEPSGIYSS DATA SEQUENCE WSAQTIGRNS KTVREFLEKN EXPPATVEEC VKLTVRSLLE VVQTXXGAKN DATA SEQUENCE IEITVVKPDS DIVALSSEEI NQYVTQIEQE KQEQ 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.275 176.300 -0.041 0.000 0.893 10 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 10 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 11 A N 2.702 125.497 122.820 -0.040 0.000 2.444 11 A HA 0.548 4.868 4.320 0.000 0.000 0.287 11 A C 1.111 178.665 177.584 -0.051 0.000 1.195 11 A CA -0.213 51.791 52.037 -0.055 0.000 0.858 11 A CB -0.317 18.650 19.000 -0.056 0.000 1.117 11 A HN 0.863 nan 8.150 nan 0.000 0.521 12 L N 2.137 123.325 121.223 -0.059 0.000 2.121 12 L HA 0.022 4.362 4.340 0.000 0.000 0.200 12 L C 1.139 177.968 176.870 -0.067 0.000 1.077 12 L CA 0.544 55.356 54.840 -0.045 0.000 0.766 12 L CB -0.505 41.530 42.059 -0.039 0.000 0.931 12 L HN 0.536 nan 8.230 nan 0.000 0.452 13 S N 2.340 117.979 115.700 -0.101 0.000 2.423 13 S HA 0.414 4.884 4.470 0.000 0.000 0.302 13 S C -0.036 174.426 174.600 -0.229 0.000 1.143 13 S CA -0.190 57.918 58.200 -0.153 0.000 1.080 13 S CB -0.447 62.664 63.200 -0.149 0.000 1.081 13 S HN 0.225 nan 8.310 nan 0.000 0.522 14 I N -1.347 119.083 120.570 -0.233 0.000 3.145 14 I HA 0.722 4.892 4.170 0.000 0.000 0.313 14 I C -0.943 174.983 176.117 -0.318 0.000 1.122 14 I CA -1.415 59.709 61.300 -0.292 0.000 0.987 14 I CB 1.161 39.092 38.000 -0.115 0.000 1.236 14 I HN 0.128 nan 8.210 nan 0.000 0.453 15 F N 1.727 121.627 119.950 -0.084 0.000 2.406 15 F HA 0.501 5.028 4.527 0.000 0.000 0.327 15 F C 1.095 176.817 175.800 -0.130 0.000 1.153 15 F CA -0.048 57.879 58.000 -0.121 0.000 1.218 15 F CB 1.268 40.218 39.000 -0.085 0.000 1.215 15 F HN 0.678 nan 8.300 nan 0.000 0.570 16 S N 0.724 116.451 115.700 0.046 0.000 2.704 16 S HA 0.528 4.998 4.470 0.000 0.000 0.305 16 S C -2.246 172.363 174.600 0.016 0.000 1.107 16 S CA -1.397 56.770 58.200 -0.055 0.000 0.993 16 S CB 1.791 64.738 63.200 -0.421 0.000 1.110 16 S HN 0.301 nan 8.310 nan 0.000 0.534 17 P HA -0.040 nan 4.420 nan 0.000 0.222 17 P C 0.407 177.719 177.300 0.019 0.000 1.147 17 P CA 1.019 64.138 63.100 0.031 0.000 0.790 17 P CB -0.101 31.629 31.700 0.050 0.000 0.780 18 D N -2.411 118.006 120.400 0.029 0.000 2.349 18 D HA 0.114 4.754 4.640 0.000 0.000 0.214 18 D C 1.053 177.441 176.300 0.148 0.000 1.063 18 D CA 0.467 54.506 54.000 0.065 0.000 0.847 18 D CB -0.305 40.515 40.800 0.034 0.000 0.933 18 D HN 0.144 nan 8.370 nan 0.000 0.513 19 G N 1.089 109.927 108.800 0.063 0.000 2.204 19 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 19 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 19 G C -0.346 174.568 174.900 0.023 0.000 1.062 19 G CA -0.222 44.865 45.100 -0.022 0.000 0.798 19 G HN 0.553 nan 8.290 nan 0.000 0.496 20 H N -1.321 117.705 119.070 -0.074 0.000 2.797 20 H HA 0.533 5.089 4.556 0.000 0.000 0.372 20 H C -0.122 175.058 175.328 -0.247 0.000 1.168 20 H CA -0.871 55.089 56.048 -0.147 0.000 1.163 20 H CB 2.074 31.663 29.762 -0.288 0.000 1.778 20 H HN 0.132 nan 8.280 nan 0.000 0.551 21 I N 3.004 123.498 120.570 -0.127 0.000 2.388 21 I HA -0.006 4.164 4.170 0.000 0.000 0.281 21 I C 0.533 176.507 176.117 -0.238 0.000 1.046 21 I CA -0.357 60.797 61.300 -0.243 0.000 1.187 21 I CB 0.359 38.210 38.000 -0.248 0.000 1.351 21 I HN 0.455 nan 8.210 nan 0.000 0.472 22 F N 2.838 122.639 119.950 -0.248 0.000 2.063 22 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 22 F C 2.534 177.776 175.800 -0.930 0.000 1.109 22 F CA 1.613 59.211 58.000 -0.671 0.000 1.212 22 F CB -0.486 38.093 39.000 -0.702 0.000 0.973 22 F HN 0.514 nan 8.300 nan 0.000 0.480 23 Q N 0.102 119.698 119.800 -0.340 0.000 2.112 23 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 23 Q C 2.564 178.517 176.000 -0.079 0.000 0.987 23 Q CA 1.675 57.368 55.803 -0.184 0.000 0.858 23 Q CB -1.000 27.691 28.738 -0.079 0.000 0.905 23 Q HN 0.336 nan 8.270 nan 0.000 0.420 24 V N 0.618 120.485 119.914 -0.078 0.000 2.307 24 V HA -0.216 3.904 4.120 0.000 0.000 0.245 24 V C 2.199 178.324 176.094 0.052 0.000 1.045 24 V CA 1.816 64.114 62.300 -0.003 0.000 1.024 24 V CB -0.455 31.357 31.823 -0.018 0.000 0.651 24 V HN 0.245 nan 8.190 nan 0.000 0.449 25 E N -0.451 119.777 120.200 0.047 0.000 2.085 25 E HA -0.194 4.156 4.350 0.000 0.000 0.194 25 E C 2.137 178.921 176.600 0.306 0.000 0.994 25 E CA 1.505 58.011 56.400 0.177 0.000 0.801 25 E CB -0.302 29.551 29.700 0.255 0.000 0.743 25 E HN 0.666 nan 8.360 nan 0.000 0.453 26 Y N -0.034 120.349 120.300 0.138 0.000 2.224 26 Y HA -0.026 4.524 4.550 0.000 0.000 0.289 26 Y C 2.228 178.171 175.900 0.072 0.000 1.146 26 Y CA 0.610 58.765 58.100 0.091 0.000 1.182 26 Y CB -1.376 37.129 38.460 0.075 0.000 0.983 26 Y HN 0.072 nan 8.280 nan 0.000 0.524 27 A N 0.527 123.482 122.820 0.225 0.000 1.892 27 A HA -0.214 4.106 4.320 0.000 0.000 0.218 27 A C 2.447 180.112 177.584 0.134 0.000 1.188 27 A CA 1.822 53.949 52.037 0.150 0.000 0.631 27 A CB -1.244 17.826 19.000 0.116 0.000 0.822 27 A HN 0.455 nan 8.150 nan 0.000 0.447 28 L N -0.692 120.612 121.223 0.136 0.000 2.043 28 L HA -0.228 4.112 4.340 0.000 0.000 0.212 28 L C 2.721 179.649 176.870 0.097 0.000 1.075 28 L CA 1.513 56.418 54.840 0.109 0.000 0.752 28 L CB -0.494 41.633 42.059 0.114 0.000 0.891 28 L HN 0.382 nan 8.230 nan 0.000 0.432 29 E N -0.091 120.179 120.200 0.116 0.000 2.118 29 E HA -0.223 4.127 4.350 0.000 0.000 0.195 29 E C 2.264 178.898 176.600 0.056 0.000 0.992 29 E CA 1.371 57.816 56.400 0.076 0.000 0.804 29 E CB -0.247 29.490 29.700 0.061 0.000 0.741 29 E HN 0.502 nan 8.360 nan 0.000 0.458 30 A N 0.920 123.785 122.820 0.074 0.000 1.972 30 A HA -0.145 4.175 4.320 0.000 0.000 0.219 30 A C 2.584 180.203 177.584 0.058 0.000 1.169 30 A CA 1.468 53.544 52.037 0.064 0.000 0.635 30 A CB -0.550 18.499 19.000 0.082 0.000 0.810 30 A HN 0.146 nan 8.150 nan 0.000 0.446 31 V N 0.248 120.199 119.914 0.063 0.000 2.307 31 V HA -0.288 3.832 4.120 0.000 0.000 0.245 31 V C 2.354 178.457 176.094 0.016 0.000 1.045 31 V CA 2.277 64.605 62.300 0.047 0.000 1.024 31 V CB -0.834 31.016 31.823 0.046 0.000 0.651 31 V HN 0.549 nan 8.190 nan 0.000 0.449 32 K N 0.307 120.717 120.400 0.018 0.000 2.074 32 K HA -0.244 4.076 4.320 0.000 0.000 0.209 32 K C 2.374 178.969 176.600 -0.008 0.000 1.048 32 K CA 1.858 58.146 56.287 0.002 0.000 0.926 32 K CB -0.344 32.162 32.500 0.010 0.000 0.713 32 K HN 0.367 nan 8.250 nan 0.000 0.444 33 R N 1.472 121.973 120.500 0.000 0.000 2.189 33 R HA -0.050 4.290 4.340 0.000 0.000 0.223 33 R C 0.697 176.988 176.300 -0.015 0.000 1.092 33 R CA 0.764 56.860 56.100 -0.006 0.000 0.989 33 R CB -0.210 30.091 30.300 0.002 0.000 0.876 33 R HN 0.131 nan 8.270 nan 0.000 0.457 34 G N 0.844 109.634 108.800 -0.017 0.000 2.527 34 G HA2 0.129 4.089 3.960 0.000 0.000 0.248 34 G HA3 0.129 4.089 3.960 0.000 0.000 0.248 34 G C -0.175 174.675 174.900 -0.084 0.000 1.231 34 G CA -0.028 45.046 45.100 -0.043 0.000 0.838 34 G HN 0.405 nan 8.290 nan 0.000 0.570 35 T N -1.660 112.826 114.554 -0.114 0.000 2.788 35 T HA 0.053 4.403 4.350 0.000 0.000 0.333 35 T C 0.746 175.355 174.700 -0.152 0.000 1.090 35 T CA -0.393 61.631 62.100 -0.126 0.000 1.094 35 T CB 0.525 69.311 68.868 -0.137 0.000 0.999 35 T HN 0.618 nan 8.240 nan 0.000 0.549 36 C N 1.818 121.039 119.300 -0.132 0.000 2.539 36 C HA 0.763 5.223 4.460 0.000 0.000 0.392 36 C C 0.482 175.378 174.990 -0.158 0.000 1.269 36 C CA 0.249 59.187 59.018 -0.134 0.000 2.250 36 C CB -0.879 26.796 27.740 -0.109 0.000 2.584 36 C HN 1.206 nan 8.230 nan 0.000 0.589 37 A N 4.002 126.729 122.820 -0.155 0.000 2.515 37 A HA 0.804 5.124 4.320 0.000 0.000 0.298 37 A C -1.114 176.393 177.584 -0.128 0.000 1.059 37 A CA -0.434 51.512 52.037 -0.152 0.000 0.698 37 A CB 1.601 20.494 19.000 -0.178 0.000 1.289 37 A HN 1.502 nan 8.150 nan 0.000 0.404 38 V N 0.414 120.262 119.914 -0.109 0.000 3.087 38 V HA 0.932 5.052 4.120 0.000 0.000 0.306 38 V C -0.272 175.779 176.094 -0.071 0.000 1.187 38 V CA 0.468 62.711 62.300 -0.096 0.000 0.999 38 V CB 2.393 34.162 31.823 -0.090 0.000 1.049 38 V HN 1.901 nan 8.190 nan 0.000 0.431 39 G N 3.342 112.108 108.800 -0.057 0.000 2.753 39 G HA2 0.677 4.637 3.960 0.000 0.000 0.295 39 G HA3 0.677 4.637 3.960 0.000 0.000 0.295 39 G C -1.395 173.503 174.900 -0.002 0.000 1.437 39 G CA 0.061 45.143 45.100 -0.029 0.000 1.094 39 G HN 1.611 nan 8.290 nan 0.000 0.540 40 V N -0.462 119.459 119.914 0.012 0.000 2.789 40 V HA 0.887 5.007 4.120 0.000 0.000 0.311 40 V C -0.582 175.528 176.094 0.028 0.000 1.073 40 V CA -1.370 60.951 62.300 0.036 0.000 0.921 40 V CB 1.917 33.772 31.823 0.053 0.000 1.009 40 V HN 0.977 nan 8.190 nan 0.000 0.426 41 K N 3.310 123.727 120.400 0.028 0.000 2.235 41 K HA 0.804 5.124 4.320 0.000 0.000 0.266 41 K C 0.329 176.950 176.600 0.035 0.000 0.980 41 K CA -0.111 56.185 56.287 0.015 0.000 0.849 41 K CB 1.870 34.357 32.500 -0.023 0.000 1.098 41 K HN 0.996 nan 8.250 nan 0.000 0.445 42 G N 1.868 110.700 108.800 0.054 0.000 2.624 42 G HA2 -0.017 3.943 3.960 0.000 0.000 0.217 42 G HA3 -0.017 3.943 3.960 0.000 0.000 0.217 42 G C 0.275 175.218 174.900 0.071 0.000 1.506 42 G CA -0.434 44.706 45.100 0.066 0.000 1.072 42 G HN 0.723 nan 8.290 nan 0.000 0.568 43 K N 0.063 120.511 120.400 0.081 0.000 2.284 43 K HA 0.017 4.337 4.320 0.000 0.000 0.198 43 K C 0.369 177.042 176.600 0.122 0.000 1.048 43 K CA 0.830 57.166 56.287 0.082 0.000 0.987 43 K CB 0.026 32.564 32.500 0.063 0.000 0.800 43 K HN 0.613 nan 8.250 nan 0.000 0.486 44 N N 0.354 119.146 118.700 0.152 0.000 2.595 44 N HA 0.071 4.811 4.740 0.000 0.000 0.291 44 N C -0.660 175.024 175.510 0.290 0.000 1.706 44 N CA -0.302 52.872 53.050 0.206 0.000 0.867 44 N CB -0.589 37.957 38.487 0.099 0.000 1.414 44 N HN 0.238 nan 8.380 nan 0.000 0.492 45 C N -2.387 117.139 119.300 0.376 0.000 3.037 45 C HA 0.763 5.223 4.460 0.000 0.000 0.335 45 C C -1.735 173.374 174.990 0.198 0.000 1.333 45 C CA -0.627 58.644 59.018 0.421 0.000 1.211 45 C CB 1.132 29.006 27.740 0.225 0.000 1.377 45 C HN -0.001 nan 8.230 nan 0.000 0.451 46 V N 0.822 120.821 119.914 0.141 0.000 2.888 46 V HA 0.803 4.923 4.120 0.000 0.000 0.309 46 V C -0.595 175.527 176.094 0.046 0.000 1.114 46 V CA -0.430 61.890 62.300 0.032 0.000 0.940 46 V CB 1.740 33.528 31.823 -0.059 0.000 1.021 46 V HN 1.000 nan 8.190 nan 0.000 0.426 47 V N 5.027 124.954 119.914 0.021 0.000 2.604 47 V HA 0.606 4.726 4.120 0.000 0.000 0.305 47 V C -0.646 175.439 176.094 -0.014 0.000 1.043 47 V CA -0.572 61.729 62.300 0.003 0.000 0.888 47 V CB 1.974 33.789 31.823 -0.013 0.000 0.995 47 V HN 0.664 nan 8.190 nan 0.000 0.429 48 L N 3.749 124.958 121.223 -0.023 0.000 2.381 48 L HA 0.870 5.210 4.340 0.000 0.000 0.274 48 L C 0.342 177.181 176.870 -0.052 0.000 0.988 48 L CA -0.340 54.480 54.840 -0.034 0.000 0.824 48 L CB 1.987 44.032 42.059 -0.023 0.000 1.263 48 L HN 0.793 nan 8.230 nan 0.000 0.410 49 G N 1.531 110.290 108.800 -0.068 0.000 2.533 49 G HA2 0.748 4.708 3.960 0.000 0.000 0.304 49 G HA3 0.748 4.708 3.960 0.000 0.000 0.304 49 G C -1.209 173.636 174.900 -0.092 0.000 1.263 49 G CA -0.436 44.615 45.100 -0.081 0.000 0.964 49 G HN 0.668 nan 8.290 nan 0.000 0.479 50 C N -0.094 119.149 119.300 -0.095 0.000 3.239 50 C HA 0.678 5.138 4.460 0.000 0.000 0.317 50 C C -0.315 174.614 174.990 -0.102 0.000 1.310 50 C CA -1.181 57.769 59.018 -0.113 0.000 1.371 50 C CB 1.423 29.084 27.740 -0.130 0.000 1.714 50 C HN 1.001 nan 8.230 nan 0.000 0.473 51 E N 0.929 121.063 120.200 -0.109 0.000 2.231 51 E HA 0.616 4.966 4.350 0.000 0.000 0.277 51 E C -0.732 175.815 176.600 -0.087 0.000 0.999 51 E CA -0.549 55.797 56.400 -0.090 0.000 0.827 51 E CB 0.990 30.638 29.700 -0.087 0.000 1.101 51 E HN 0.519 nan 8.360 nan 0.000 0.393 52 R N 1.979 122.440 120.500 -0.066 0.000 2.410 52 R HA 0.231 4.571 4.340 0.000 0.000 0.288 52 R C 0.192 176.463 176.300 -0.049 0.000 1.051 52 R CA -0.776 55.291 56.100 -0.055 0.000 1.021 52 R CB 1.070 31.347 30.300 -0.039 0.000 1.032 52 R HN 0.500 nan 8.270 nan 0.000 0.481 53 R N 1.180 121.653 120.500 -0.045 0.000 2.489 53 R HA 0.008 4.348 4.340 0.000 0.000 0.287 53 R C -0.514 175.771 176.300 -0.024 0.000 1.053 53 R CA 0.518 56.597 56.100 -0.035 0.000 1.036 53 R CB 0.569 30.852 30.300 -0.027 0.000 0.966 53 R HN 0.510 nan 8.270 nan 0.000 0.432 54 S N 2.414 118.100 115.700 -0.022 0.000 2.592 54 S HA 0.084 4.554 4.470 0.000 0.000 0.243 54 S C 0.667 175.260 174.600 -0.013 0.000 1.160 54 S CA -0.473 57.717 58.200 -0.017 0.000 1.145 54 S CB 0.974 64.163 63.200 -0.018 0.000 0.909 54 S HN 0.704 nan 8.310 nan 0.000 0.487 55 T N 1.961 116.509 114.554 -0.011 0.000 2.770 55 T HA 0.117 4.467 4.350 0.000 0.000 0.263 55 T C 0.363 175.059 174.700 -0.006 0.000 1.039 55 T CA 0.901 62.997 62.100 -0.008 0.000 1.142 55 T CB 0.038 68.903 68.868 -0.005 0.000 0.868 55 T HN 0.198 nan 8.240 nan 0.000 0.435 56 L N 0.664 121.884 121.223 -0.004 0.000 2.401 56 L HA 0.633 4.973 4.340 0.000 0.000 0.266 56 L C -0.383 176.485 176.870 -0.003 0.000 0.991 56 L CA -1.041 53.797 54.840 -0.003 0.000 0.818 56 L CB 1.662 43.720 42.059 -0.001 0.000 1.321 56 L HN -0.089 nan 8.230 nan 0.000 0.413 57 K N 3.019 123.417 120.400 -0.003 0.000 2.471 57 K HA 0.631 4.951 4.320 0.000 0.000 0.252 57 K C -1.037 175.562 176.600 -0.002 0.000 0.938 57 K CA -0.466 55.819 56.287 -0.003 0.000 0.796 57 K CB 1.840 34.337 32.500 -0.005 0.000 1.161 57 K HN 0.488 nan 8.250 nan 0.000 0.425 58 L N 3.065 124.288 121.223 -0.001 0.000 3.288 58 L HA 0.012 4.352 4.340 0.000 0.000 0.473 58 L C -0.943 175.928 176.870 0.001 0.000 0.950 58 L CA 0.304 55.144 54.840 0.000 0.000 1.556 58 L CB -0.408 41.651 42.059 0.000 0.000 1.380 58 L HN 0.662 nan 8.230 nan 0.000 0.448 59 Q N 0.170 119.971 119.800 0.001 0.000 2.340 59 Q HA 0.230 4.570 4.340 0.000 0.000 0.249 59 Q C -0.283 175.719 176.000 0.003 0.000 0.957 59 Q CA -0.001 55.803 55.803 0.002 0.000 0.882 59 Q CB 1.185 29.924 28.738 0.002 0.000 1.235 59 Q HN 0.143 nan 8.270 nan 0.000 0.439 60 D N 1.508 121.910 120.400 0.004 0.000 2.557 60 D HA 0.030 4.670 4.640 0.000 0.000 0.236 60 D C -0.070 176.234 176.300 0.005 0.000 1.154 60 D CA -0.328 53.674 54.000 0.005 0.000 0.985 60 D CB 0.102 40.905 40.800 0.005 0.000 1.010 60 D HN 0.457 nan 8.370 nan 0.000 0.516 61 T N 1.561 116.118 114.554 0.004 0.000 3.666 61 T HA -0.178 4.172 4.350 0.000 0.000 0.269 61 T C 2.160 176.863 174.700 0.006 0.000 0.993 61 T CA 0.270 62.373 62.100 0.004 0.000 2.723 61 T CB -1.539 67.331 68.868 0.002 0.000 0.993 61 T HN 0.626 nan 8.240 nan 0.000 0.463 62 I N -1.737 118.838 120.570 0.009 0.000 2.398 62 I HA -0.297 3.873 4.170 0.000 0.000 0.255 62 I C 0.933 177.057 176.117 0.013 0.000 1.004 62 I CA 1.260 62.567 61.300 0.010 0.000 1.352 62 I CB -2.588 35.417 38.000 0.009 0.000 1.027 62 I HN 0.252 nan 8.210 nan 0.000 0.448 63 T N 5.245 119.807 114.554 0.013 0.000 2.830 63 T HA 0.023 4.373 4.350 0.000 0.000 0.282 63 T C -1.776 172.938 174.700 0.023 0.000 1.024 63 T CA -0.311 61.799 62.100 0.017 0.000 1.144 63 T CB -0.325 68.552 68.868 0.015 0.000 1.035 63 T HN 0.437 nan 8.240 nan 0.000 0.507 64 P HA 0.046 nan 4.420 nan 0.000 0.257 64 P C 0.103 177.435 177.300 0.053 0.000 1.189 64 P CA -0.194 62.930 63.100 0.041 0.000 0.780 64 P CB 0.116 31.845 31.700 0.047 0.000 0.772 65 S N 2.576 118.304 115.700 0.046 0.000 2.584 65 S HA 0.112 4.582 4.470 0.000 0.000 0.270 65 S C 1.160 175.809 174.600 0.081 0.000 1.346 65 S CA -0.493 57.734 58.200 0.044 0.000 1.018 65 S CB 1.214 64.431 63.200 0.030 0.000 0.899 65 S HN 0.316 nan 8.310 nan 0.000 0.542 66 K N 0.196 120.630 120.400 0.058 0.000 2.365 66 K HA 0.208 4.528 4.320 0.000 0.000 0.197 66 K C -0.295 176.370 176.600 0.108 0.000 1.042 66 K CA 0.278 56.612 56.287 0.079 0.000 0.987 66 K CB -0.040 32.414 32.500 -0.077 0.000 0.779 66 K HN 0.569 nan 8.250 nan 0.000 0.484 67 V N 1.118 121.069 119.914 0.063 0.000 2.398 67 V HA 0.356 4.476 4.120 0.000 0.000 0.286 67 V C -0.614 175.512 176.094 0.054 0.000 1.026 67 V CA -0.825 61.509 62.300 0.055 0.000 0.868 67 V CB 1.623 33.459 31.823 0.021 0.000 0.982 67 V HN -0.002 nan 8.190 nan 0.000 0.443 68 S N 3.759 119.491 115.700 0.053 0.000 2.500 68 S HA 0.484 4.954 4.470 0.000 0.000 0.301 68 S C -0.409 174.199 174.600 0.013 0.000 1.092 68 S CA -0.911 57.307 58.200 0.029 0.000 1.030 68 S CB 1.627 64.839 63.200 0.019 0.000 1.031 68 S HN 0.659 nan 8.310 nan 0.000 0.483 69 K N 2.289 122.695 120.400 0.011 0.000 2.379 69 K HA 0.220 4.540 4.320 0.000 0.000 0.284 69 K C 0.394 176.991 176.600 -0.006 0.000 1.044 69 K CA -0.269 56.021 56.287 0.006 0.000 0.974 69 K CB 0.323 32.834 32.500 0.018 0.000 0.962 69 K HN 0.431 nan 8.250 nan 0.000 0.474 70 I N 1.373 121.928 120.570 -0.025 0.000 2.585 70 I HA 0.019 4.189 4.170 0.000 0.000 0.254 70 I C 0.680 176.789 176.117 -0.014 0.000 1.129 70 I CA 1.097 62.379 61.300 -0.030 0.000 1.455 70 I CB -0.376 37.591 38.000 -0.055 0.000 1.111 70 I HN 0.671 nan 8.210 nan 0.000 0.433 71 D N -1.428 118.961 120.400 -0.017 0.000 2.639 71 D HA 0.088 4.728 4.640 0.000 0.000 0.271 71 D C 0.823 177.190 176.300 0.113 0.000 1.254 71 D CA 0.305 54.346 54.000 0.069 0.000 0.810 71 D CB 1.635 42.529 40.800 0.156 0.000 1.351 71 D HN -0.056 nan 8.370 nan 0.000 0.427 72 S N 0.352 116.165 115.700 0.188 0.000 2.461 72 S HA -0.263 4.207 4.470 0.000 0.000 0.249 72 S C 1.244 175.981 174.600 0.227 0.000 1.012 72 S CA 1.805 60.106 58.200 0.168 0.000 0.982 72 S CB -0.608 62.669 63.200 0.129 0.000 0.764 72 S HN 0.647 nan 8.310 nan 0.000 0.506 73 H N -1.661 117.445 119.070 0.060 0.000 3.230 73 H HA 0.613 5.169 4.556 0.000 0.000 0.259 73 H C -0.453 174.943 175.328 0.114 0.000 1.195 73 H CA -0.441 55.667 56.048 0.099 0.000 1.112 73 H CB -0.330 29.491 29.762 0.100 0.000 1.638 73 H HN 0.299 nan 8.280 nan 0.000 0.624 74 V N 2.103 121.834 119.914 -0.305 0.000 2.686 74 V HA 0.477 4.597 4.120 0.000 0.000 0.306 74 V C -0.213 175.814 176.094 -0.111 0.000 1.065 74 V CA -0.773 61.362 62.300 -0.274 0.000 0.894 74 V CB 2.283 33.841 31.823 -0.442 0.000 1.004 74 V HN 0.288 nan 8.190 nan 0.000 0.424 75 V N 2.941 122.822 119.914 -0.055 0.000 3.074 75 V HA 0.840 4.960 4.120 0.000 0.000 0.314 75 V C -0.919 175.167 176.094 -0.012 0.000 1.117 75 V CA -1.071 61.217 62.300 -0.019 0.000 1.014 75 V CB 2.240 34.067 31.823 0.007 0.000 1.057 75 V HN 0.796 nan 8.190 nan 0.000 0.438 76 L N 2.158 123.384 121.223 0.005 0.000 2.505 76 L HA 0.844 5.184 4.340 0.000 0.000 0.266 76 L C -0.349 176.561 176.870 0.065 0.000 0.954 76 L CA 0.029 54.881 54.840 0.020 0.000 0.852 76 L CB 2.116 44.171 42.059 -0.007 0.000 1.282 76 L HN 1.140 nan 8.230 nan 0.000 0.403 77 S N 3.099 118.849 115.700 0.082 0.000 2.638 77 S HA 0.871 5.341 4.470 0.000 0.000 0.302 77 S C -0.678 174.032 174.600 0.183 0.000 1.096 77 S CA -0.589 57.686 58.200 0.124 0.000 0.953 77 S CB 1.985 65.194 63.200 0.014 0.000 1.107 77 S HN 0.735 nan 8.310 nan 0.000 0.503 78 F N -1.442 118.476 119.950 -0.054 0.000 2.869 78 F HA 0.895 5.422 4.527 0.000 0.000 0.325 78 F C -1.198 174.572 175.800 -0.051 0.000 1.184 78 F CA -0.968 56.997 58.000 -0.058 0.000 0.951 78 F CB 1.263 40.224 39.000 -0.065 0.000 1.421 78 F HN 0.559 nan 8.300 nan 0.000 0.501 79 S N 0.256 115.813 115.700 -0.238 0.000 2.689 79 S HA 0.776 5.246 4.470 0.000 0.000 0.274 79 S C -0.314 174.299 174.600 0.021 0.000 1.176 79 S CA -0.172 57.848 58.200 -0.300 0.000 1.014 79 S CB 0.976 64.070 63.200 -0.178 0.000 1.071 79 S HN 1.540 nan 8.310 nan 0.000 0.478 80 G N 1.726 110.568 108.800 0.069 0.000 2.403 80 G HA2 0.149 4.109 3.960 0.000 0.000 0.223 80 G HA3 0.149 4.109 3.960 0.000 0.000 0.223 80 G C -1.755 173.301 174.900 0.260 0.000 1.287 80 G CA -1.108 44.102 45.100 0.183 0.000 0.982 80 G HN 0.613 nan 8.290 nan 0.000 0.471 81 L N 2.467 123.820 121.223 0.217 0.000 2.565 81 L HA 0.127 4.467 4.340 0.000 0.000 0.275 81 L C 1.825 178.813 176.870 0.197 0.000 1.137 81 L CA -0.179 54.762 54.840 0.169 0.000 0.915 81 L CB 0.082 42.207 42.059 0.111 0.000 1.232 81 L HN 0.564 nan 8.230 nan 0.000 0.473 82 N N 2.574 121.423 118.700 0.249 0.000 2.132 82 N HA -0.259 4.481 4.740 0.000 0.000 0.191 82 N C 1.748 177.255 175.510 -0.006 0.000 1.015 82 N CA 1.405 54.593 53.050 0.229 0.000 0.864 82 N CB 0.180 38.803 38.487 0.226 0.000 1.006 82 N HN 0.811 nan 8.380 nan 0.000 0.430 83 A N 1.900 124.732 122.820 0.021 0.000 1.835 83 A HA -0.174 4.146 4.320 0.000 0.000 0.215 83 A C 1.737 179.300 177.584 -0.035 0.000 1.199 83 A CA 1.772 53.805 52.037 -0.007 0.000 0.615 83 A CB -0.709 18.303 19.000 0.020 0.000 0.838 83 A HN 0.114 nan 8.150 nan 0.000 0.444 84 D N 0.133 120.542 120.400 0.015 0.000 2.239 84 D HA -0.179 4.461 4.640 0.000 0.000 0.202 84 D C 2.369 178.617 176.300 -0.086 0.000 0.993 84 D CA 1.745 55.803 54.000 0.098 0.000 0.874 84 D CB -0.225 40.708 40.800 0.222 0.000 0.922 84 D HN 0.612 nan 8.370 nan 0.000 0.464 85 S N 0.230 115.731 115.700 -0.333 0.000 2.345 85 S HA -0.150 4.320 4.470 0.000 0.000 0.220 85 S C 1.935 176.281 174.600 -0.422 0.000 1.031 85 S CA 0.506 58.332 58.200 -0.623 0.000 0.996 85 S CB -0.302 62.031 63.200 -1.445 0.000 0.882 85 S HN 0.158 nan 8.310 nan 0.000 0.445 86 R N 0.580 120.900 120.500 -0.300 0.000 2.140 86 R HA -0.142 4.198 4.340 0.000 0.000 0.250 86 R C 2.132 178.354 176.300 -0.130 0.000 1.150 86 R CA 1.846 57.841 56.100 -0.174 0.000 0.966 86 R CB -0.919 29.323 30.300 -0.097 0.000 0.869 86 R HN 0.411 nan 8.270 nan 0.000 0.445 87 I N 0.872 121.382 120.570 -0.099 0.000 2.142 87 I HA -0.245 3.925 4.170 0.000 0.000 0.240 87 I C 2.376 178.402 176.117 -0.152 0.000 1.078 87 I CA 1.288 62.558 61.300 -0.050 0.000 1.343 87 I CB -0.602 37.452 38.000 0.090 0.000 1.046 87 I HN 0.132 nan 8.210 nan 0.000 0.405 88 L N -0.430 120.587 121.223 -0.344 0.000 2.079 88 L HA -0.247 4.093 4.340 0.000 0.000 0.210 88 L C 2.485 179.216 176.870 -0.232 0.000 1.081 88 L CA 1.427 56.012 54.840 -0.424 0.000 0.752 88 L CB -0.467 41.228 42.059 -0.606 0.000 0.896 88 L HN 0.251 nan 8.230 nan 0.000 0.433 89 I N -0.509 119.940 120.570 -0.202 0.000 2.163 89 I HA -0.273 3.897 4.170 0.000 0.000 0.240 89 I C 2.583 178.663 176.117 -0.062 0.000 1.081 89 I CA 1.067 62.292 61.300 -0.125 0.000 1.353 89 I CB -0.166 37.755 38.000 -0.131 0.000 1.054 89 I HN 0.213 nan 8.210 nan 0.000 0.407 90 E N 1.790 121.958 120.200 -0.052 0.000 2.033 90 E HA -0.254 4.096 4.350 0.000 0.000 0.199 90 E C 2.073 178.687 176.600 0.023 0.000 1.011 90 E CA 1.791 58.185 56.400 -0.011 0.000 0.815 90 E CB -0.100 29.597 29.700 -0.004 0.000 0.755 90 E HN 0.232 nan 8.360 nan 0.000 0.451 91 K N -0.184 120.240 120.400 0.041 0.000 2.160 91 K HA -0.160 4.160 4.320 0.000 0.000 0.206 91 K C 2.113 178.850 176.600 0.228 0.000 1.047 91 K CA 1.111 57.480 56.287 0.138 0.000 0.930 91 K CB -0.224 32.357 32.500 0.135 0.000 0.720 91 K HN 0.229 nan 8.250 nan 0.000 0.450 92 A N 1.608 124.516 122.820 0.147 0.000 1.897 92 A HA -0.122 4.198 4.320 0.000 0.000 0.215 92 A C 2.107 179.708 177.584 0.029 0.000 1.181 92 A CA 0.981 53.100 52.037 0.138 0.000 0.620 92 A CB -0.287 18.746 19.000 0.054 0.000 0.821 92 A HN 0.187 nan 8.150 nan 0.000 0.443 93 R N -0.638 119.871 120.500 0.013 0.000 2.073 93 R HA -0.087 4.253 4.340 0.000 0.000 0.234 93 R C 2.026 178.325 176.300 -0.002 0.000 1.134 93 R CA 1.476 57.578 56.100 0.003 0.000 0.952 93 R CB -0.675 29.627 30.300 0.003 0.000 0.850 93 R HN 0.345 nan 8.270 nan 0.000 0.433 94 V N 1.232 121.148 119.914 0.004 0.000 2.332 94 V HA -0.260 3.860 4.120 0.000 0.000 0.248 94 V C 2.219 178.287 176.094 -0.043 0.000 1.055 94 V CA 2.161 64.458 62.300 -0.004 0.000 1.038 94 V CB -0.418 31.415 31.823 0.016 0.000 0.651 94 V HN 0.331 nan 8.190 nan 0.000 0.450 95 E N 0.220 120.351 120.200 -0.116 0.000 2.274 95 E HA -0.083 4.267 4.350 0.000 0.000 0.194 95 E C 2.000 178.537 176.600 -0.105 0.000 0.996 95 E CA 1.183 57.440 56.400 -0.238 0.000 0.840 95 E CB -0.269 28.979 29.700 -0.754 0.000 0.772 95 E HN 0.549 nan 8.360 nan 0.000 0.491 96 A N 0.389 123.178 122.820 -0.052 0.000 1.855 96 A HA -0.178 4.142 4.320 0.000 0.000 0.215 96 A C 2.107 179.715 177.584 0.039 0.000 1.191 96 A CA 1.398 53.440 52.037 0.009 0.000 0.613 96 A CB -0.495 18.520 19.000 0.025 0.000 0.829 96 A HN 0.209 nan 8.150 nan 0.000 0.442 97 Q N -0.174 119.639 119.800 0.020 0.000 2.084 97 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 97 Q C 2.447 178.455 176.000 0.013 0.000 0.978 97 Q CA 1.719 57.533 55.803 0.019 0.000 0.844 97 Q CB -0.967 27.777 28.738 0.010 0.000 0.898 97 Q HN 0.644 nan 8.270 nan 0.000 0.426 98 S N -0.036 115.666 115.700 0.004 0.000 2.383 98 S HA -0.209 4.261 4.470 0.000 0.000 0.229 98 S C 1.887 176.492 174.600 0.008 0.000 1.030 98 S CA 1.219 59.417 58.200 -0.003 0.000 1.002 98 S CB -0.233 62.958 63.200 -0.016 0.000 0.829 98 S HN 0.500 nan 8.310 nan 0.000 0.467 99 H N 0.750 119.769 119.070 -0.085 0.000 2.357 99 H HA 0.048 4.604 4.556 0.000 0.000 0.301 99 H C 2.397 177.661 175.328 -0.106 0.000 1.082 99 H CA 1.498 57.468 56.048 -0.130 0.000 1.342 99 H CB -0.014 29.627 29.762 -0.201 0.000 1.389 99 H HN 0.399 nan 8.280 nan 0.000 0.511 100 R N 0.007 120.521 120.500 0.024 0.000 2.080 100 R HA -0.152 4.188 4.340 0.000 0.000 0.236 100 R C 2.536 178.793 176.300 -0.071 0.000 1.137 100 R CA 1.449 57.534 56.100 -0.025 0.000 0.943 100 R CB -0.403 29.901 30.300 0.007 0.000 0.846 100 R HN 0.187 nan 8.270 nan 0.000 0.431 101 L N 0.782 121.974 121.223 -0.051 0.000 2.261 101 L HA -0.145 4.195 4.340 0.000 0.000 0.216 101 L C 2.011 178.835 176.870 -0.075 0.000 1.114 101 L CA 2.081 56.890 54.840 -0.052 0.000 0.777 101 L CB -0.235 41.804 42.059 -0.032 0.000 0.910 101 L HN 0.384 nan 8.230 nan 0.000 0.440 102 T N -6.018 108.467 114.554 -0.115 0.000 2.971 102 T HA 0.153 4.503 4.350 0.000 0.000 0.252 102 T C 1.230 175.821 174.700 -0.182 0.000 1.022 102 T CA -0.073 61.951 62.100 -0.126 0.000 0.980 102 T CB 0.111 68.915 68.868 -0.107 0.000 1.044 102 T HN 0.075 nan 8.240 nan 0.000 0.501 103 L N 0.755 121.808 121.223 -0.284 0.000 2.766 103 L HA 0.453 4.793 4.340 0.000 0.000 0.242 103 L C 0.607 177.347 176.870 -0.217 0.000 1.136 103 L CA 0.558 55.206 54.840 -0.321 0.000 0.933 103 L CB -0.889 40.788 42.059 -0.637 0.000 1.241 103 L HN 0.416 nan 8.230 nan 0.000 0.522 104 E N 1.079 121.179 120.200 -0.166 0.000 2.476 104 E HA -0.240 4.110 4.350 0.000 0.000 0.251 104 E C -0.328 176.219 176.600 -0.088 0.000 1.130 104 E CA 0.685 57.023 56.400 -0.103 0.000 0.736 104 E CB -0.750 28.903 29.700 -0.078 0.000 1.298 104 E HN 0.320 nan 8.360 nan 0.000 0.400 105 D N -0.736 119.608 120.400 -0.094 0.000 2.871 105 D HA 0.184 4.824 4.640 0.000 0.000 0.209 105 D C -2.675 173.660 176.300 0.058 0.000 1.292 105 D CA -1.478 52.500 54.000 -0.037 0.000 0.869 105 D CB 1.545 42.325 40.800 -0.033 0.000 1.663 105 D HN -0.245 nan 8.370 nan 0.000 0.557 106 P HA 0.085 nan 4.420 nan 0.000 0.271 106 P C 0.239 177.611 177.300 0.121 0.000 1.233 106 P CA -0.504 62.638 63.100 0.069 0.000 0.789 106 P CB 0.458 32.070 31.700 -0.146 0.000 0.951 107 V N -1.008 118.945 119.914 0.064 0.000 2.999 107 V HA 0.245 4.365 4.120 0.000 0.000 0.307 107 V C 0.689 176.832 176.094 0.082 0.000 1.084 107 V CA -0.122 62.065 62.300 -0.189 0.000 1.155 107 V CB -0.712 31.014 31.823 -0.162 0.000 0.975 107 V HN 0.754 nan 8.190 nan 0.000 0.490 108 T N 0.454 115.002 114.554 -0.012 0.000 2.922 108 T HA 0.462 4.812 4.350 0.000 0.000 0.285 108 T C 1.038 175.749 174.700 0.017 0.000 1.005 108 T CA -0.177 61.963 62.100 0.067 0.000 1.061 108 T CB 1.461 70.363 68.868 0.057 0.000 1.007 108 T HN 0.560 nan 8.240 nan 0.000 0.502 109 V N 1.173 121.086 119.914 -0.002 0.000 2.332 109 V HA -0.159 3.962 4.120 0.000 0.000 0.248 109 V C 2.888 178.798 176.094 -0.307 0.000 1.055 109 V CA 2.108 64.344 62.300 -0.107 0.000 1.038 109 V CB -0.961 30.849 31.823 -0.022 0.000 0.651 109 V HN 1.019 nan 8.190 nan 0.000 0.450 110 E N 0.103 120.107 120.200 -0.327 0.000 2.023 110 E HA -0.295 4.055 4.350 0.000 0.000 0.196 110 E C 2.222 178.644 176.600 -0.297 0.000 1.003 110 E CA 2.243 58.346 56.400 -0.496 0.000 0.809 110 E CB -0.489 29.133 29.700 -0.130 0.000 0.755 110 E HN 0.658 nan 8.360 nan 0.000 0.449 111 Y N 1.529 121.692 120.300 -0.228 0.000 2.040 111 Y HA -0.280 4.270 4.550 0.000 0.000 0.275 111 Y C 2.516 178.288 175.900 -0.213 0.000 1.171 111 Y CA 2.169 60.148 58.100 -0.203 0.000 1.123 111 Y CB -0.619 37.704 38.460 -0.229 0.000 0.963 111 Y HN 0.117 nan 8.280 nan 0.000 0.493 112 L N -0.221 120.972 121.223 -0.049 0.000 2.021 112 L HA -0.289 4.051 4.340 0.000 0.000 0.215 112 L C 2.076 178.833 176.870 -0.187 0.000 1.074 112 L CA 2.788 57.581 54.840 -0.079 0.000 0.760 112 L CB -1.401 40.614 42.059 -0.074 0.000 0.889 112 L HN 0.399 nan 8.230 nan 0.000 0.433 113 T N -0.463 113.911 114.554 -0.300 0.000 2.674 113 T HA -0.254 4.096 4.350 0.000 0.000 0.265 113 T C 1.896 176.264 174.700 -0.553 0.000 1.039 113 T CA 1.768 63.647 62.100 -0.368 0.000 1.150 113 T CB -0.264 68.334 68.868 -0.451 0.000 0.864 113 T HN 0.337 nan 8.240 nan 0.000 0.427 114 R N -0.428 119.643 120.500 -0.714 0.000 2.170 114 R HA -0.164 4.176 4.340 0.000 0.000 0.242 114 R C 2.184 178.157 176.300 -0.544 0.000 1.145 114 R CA 1.258 56.842 56.100 -0.860 0.000 0.984 114 R CB -0.378 29.557 30.300 -0.610 0.000 0.869 114 R HN 0.511 nan 8.270 nan 0.000 0.455 115 Y N 0.161 120.118 120.300 -0.571 0.000 2.114 115 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 115 Y C 2.015 177.737 175.900 -0.297 0.000 1.119 115 Y CA 1.614 59.458 58.100 -0.426 0.000 1.108 115 Y CB -0.663 37.562 38.460 -0.393 0.000 0.995 115 Y HN -0.164 nan 8.280 nan 0.000 0.491 116 V N 1.205 120.885 119.914 -0.390 0.000 2.370 116 V HA -0.410 3.710 4.120 0.000 0.000 0.252 116 V C 2.650 178.501 176.094 -0.404 0.000 1.068 116 V CA 1.951 63.992 62.300 -0.431 0.000 1.061 116 V CB -1.804 29.867 31.823 -0.253 0.000 0.656 116 V HN 0.619 nan 8.190 nan 0.000 0.455 117 A N 0.510 123.118 122.820 -0.353 0.000 1.835 117 A HA -0.121 4.199 4.320 0.000 0.000 0.215 117 A C 2.523 179.979 177.584 -0.213 0.000 1.199 117 A CA 2.059 53.949 52.037 -0.245 0.000 0.615 117 A CB -1.548 17.267 19.000 -0.309 0.000 0.838 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 G N -0.520 108.122 108.800 -0.264 0.000 2.545 118 G HA2 -0.237 3.723 3.960 0.000 0.000 0.222 118 G HA3 -0.237 3.723 3.960 0.000 0.000 0.222 118 G C 1.499 176.307 174.900 -0.153 0.000 1.126 118 G CA 1.643 46.635 45.100 -0.180 0.000 0.754 118 G HN 0.379 nan 8.290 nan 0.000 0.583 119 V N 0.424 120.165 119.914 -0.287 0.000 2.237 119 V HA -0.289 3.831 4.120 0.000 0.000 0.245 119 V C 2.867 178.989 176.094 0.048 0.000 1.046 119 V CA 2.409 64.609 62.300 -0.168 0.000 1.007 119 V CB -0.927 30.665 31.823 -0.384 0.000 0.638 119 V HN 0.449 nan 8.190 nan 0.000 0.445 120 Q N -0.395 119.374 119.800 -0.052 0.000 2.077 120 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 120 Q C 2.456 178.557 176.000 0.168 0.000 0.989 120 Q CA 2.007 57.879 55.803 0.116 0.000 0.853 120 Q CB -0.391 28.346 28.738 -0.001 0.000 0.907 120 Q HN 0.591 nan 8.270 nan 0.000 0.418 121 Q N 1.339 121.189 119.800 0.082 0.000 2.061 121 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 121 Q C 1.974 178.031 176.000 0.095 0.000 0.984 121 Q CA 1.600 57.449 55.803 0.076 0.000 0.846 121 Q CB -0.165 28.600 28.738 0.045 0.000 0.902 121 Q HN 0.288 nan 8.270 nan 0.000 0.421 122 R N -0.899 119.672 120.500 0.118 0.000 2.103 122 R HA -0.185 4.155 4.340 0.000 0.000 0.242 122 R C 2.110 178.472 176.300 0.104 0.000 1.142 122 R CA 1.783 57.944 56.100 0.101 0.000 0.960 122 R CB -0.303 30.066 30.300 0.115 0.000 0.858 122 R HN 0.303 nan 8.270 nan 0.000 0.439 123 Y N -0.282 120.017 120.300 -0.003 0.000 2.639 123 Y HA -0.140 4.410 4.550 0.000 0.000 0.297 123 Y C 2.383 178.240 175.900 -0.072 0.000 1.151 123 Y CA 1.490 59.553 58.100 -0.062 0.000 1.335 123 Y CB -0.261 38.120 38.460 -0.131 0.000 0.994 123 Y HN 0.242 nan 8.280 nan 0.000 0.548 124 T N -2.392 112.210 114.554 0.080 0.000 3.065 124 T HA -0.050 4.300 4.350 0.000 0.000 0.252 124 T C 1.021 175.680 174.700 -0.069 0.000 1.099 124 T CA 0.480 62.578 62.100 -0.003 0.000 1.063 124 T CB -0.090 68.776 68.868 -0.003 0.000 0.948 124 T HN 0.519 nan 8.240 nan 0.000 0.506 125 Q N 0.588 120.352 119.800 -0.060 0.000 2.144 125 Q HA 0.511 4.851 4.340 0.000 0.000 0.305 125 Q C -0.936 175.010 176.000 -0.091 0.000 0.876 125 Q CA -0.629 55.120 55.803 -0.089 0.000 1.130 125 Q CB 0.748 29.441 28.738 -0.075 0.000 1.267 125 Q HN 0.198 nan 8.270 nan 0.000 0.433 126 S N 0.023 115.654 115.700 -0.115 0.000 2.526 126 S HA 0.737 5.207 4.470 0.000 0.000 0.293 126 S C -0.093 174.422 174.600 -0.141 0.000 1.092 126 S CA -0.581 57.535 58.200 -0.140 0.000 0.980 126 S CB 1.742 64.816 63.200 -0.210 0.000 1.048 126 S HN 0.494 nan 8.310 nan 0.000 0.483 127 G N 0.037 108.766 108.800 -0.118 0.000 2.432 127 G HA2 0.475 4.435 3.960 0.000 0.000 0.257 127 G HA3 0.475 4.435 3.960 0.000 0.000 0.257 127 G C 1.016 175.850 174.900 -0.110 0.000 1.238 127 G CA 0.129 45.169 45.100 -0.100 0.000 0.838 127 G HN 1.491 nan 8.290 nan 0.000 0.547 128 G N -0.722 108.023 108.800 -0.092 0.000 2.179 128 G HA2 0.002 3.962 3.960 0.000 0.000 0.260 128 G HA3 0.002 3.962 3.960 0.000 0.000 0.260 128 G C 0.294 175.129 174.900 -0.108 0.000 0.977 128 G CA 0.866 45.913 45.100 -0.087 0.000 0.641 128 G HN 2.125 nan 8.290 nan 0.000 0.533 129 V N -1.998 117.833 119.914 -0.137 0.000 2.709 129 V HA 0.909 5.029 4.120 0.000 0.000 0.308 129 V C 0.044 176.081 176.094 -0.095 0.000 1.062 129 V CA -0.804 61.405 62.300 -0.152 0.000 0.901 129 V CB 1.655 33.276 31.823 -0.336 0.000 1.003 129 V HN 0.867 nan 8.190 nan 0.000 0.425 130 R N 3.185 123.650 120.500 -0.059 0.000 2.486 130 R HA 0.741 5.081 4.340 0.000 0.000 0.286 130 R C -2.738 173.537 176.300 -0.040 0.000 0.999 130 R CA -1.636 54.441 56.100 -0.039 0.000 0.993 130 R CB 0.991 31.276 30.300 -0.024 0.000 1.084 130 R HN 0.483 nan 8.270 nan 0.000 0.487 131 P HA -0.056 nan 4.420 nan 0.000 0.271 131 P C -0.939 176.318 177.300 -0.073 0.000 1.238 131 P CA 0.085 63.186 63.100 0.001 0.000 0.794 131 P CB 0.299 32.025 31.700 0.043 0.000 0.959 132 F N -0.145 119.792 119.950 -0.022 0.000 2.412 132 F HA 0.319 4.846 4.527 0.000 0.000 0.348 132 F C 1.638 177.425 175.800 -0.020 0.000 1.102 132 F CA 0.238 58.190 58.000 -0.079 0.000 1.196 132 F CB 0.506 39.401 39.000 -0.176 0.000 1.144 132 F HN 0.239 nan 8.300 nan 0.000 0.541 133 G N 3.480 112.398 108.800 0.196 0.000 3.717 133 G HA2 0.475 4.435 3.960 0.000 0.000 0.258 133 G HA3 0.475 4.435 3.960 0.000 0.000 0.258 133 G C -0.971 174.020 174.900 0.151 0.000 1.088 133 G CA -0.108 45.080 45.100 0.146 0.000 1.737 133 G HN 0.419 nan 8.290 nan 0.000 0.648 134 V N -0.588 119.411 119.914 0.141 0.000 3.087 134 V HA 0.708 4.828 4.120 0.000 0.000 0.306 134 V C -0.420 175.716 176.094 0.070 0.000 1.187 134 V CA -0.872 61.498 62.300 0.116 0.000 0.999 134 V CB 2.238 34.082 31.823 0.035 0.000 1.049 134 V HN 0.242 nan 8.190 nan 0.000 0.431 135 S N 1.119 116.869 115.700 0.084 0.000 2.541 135 S HA 0.859 5.329 4.470 0.000 0.000 0.280 135 S C -0.417 174.220 174.600 0.062 0.000 1.112 135 S CA -0.519 57.707 58.200 0.043 0.000 0.925 135 S CB 2.161 65.374 63.200 0.020 0.000 1.067 135 S HN 1.124 nan 8.310 nan 0.000 0.479 136 T N 0.227 114.801 114.554 0.032 0.000 2.916 136 T HA 0.784 5.134 4.350 0.000 0.000 0.292 136 T C -1.075 173.641 174.700 0.027 0.000 1.055 136 T CA -0.829 61.300 62.100 0.048 0.000 1.009 136 T CB 0.806 69.681 68.868 0.011 0.000 1.118 136 T HN 0.404 nan 8.240 nan 0.000 0.497 137 L N 2.040 123.280 121.223 0.029 0.000 2.343 137 L HA 0.583 4.923 4.340 0.000 0.000 0.278 137 L C -0.905 175.990 176.870 0.041 0.000 0.996 137 L CA -0.919 53.934 54.840 0.021 0.000 0.831 137 L CB 1.444 43.491 42.059 -0.020 0.000 1.232 137 L HN 0.623 nan 8.230 nan 0.000 0.413 138 I N 3.150 123.764 120.570 0.074 0.000 2.378 138 I HA 0.716 4.886 4.170 0.000 0.000 0.291 138 I C -0.046 176.119 176.117 0.081 0.000 0.992 138 I CA -0.221 61.111 61.300 0.053 0.000 1.154 138 I CB 1.956 39.974 38.000 0.030 0.000 1.315 138 I HN 0.628 nan 8.210 nan 0.000 0.448 139 A N 4.244 127.079 122.820 0.026 0.000 2.515 139 A HA 1.030 5.350 4.320 0.000 0.000 0.296 139 A C -0.289 177.272 177.584 -0.039 0.000 1.094 139 A CA -0.173 51.865 52.037 0.002 0.000 0.718 139 A CB 1.928 20.921 19.000 -0.013 0.000 1.307 139 A HN 0.958 nan 8.150 nan 0.000 0.408 140 G N -0.931 107.799 108.800 -0.117 0.000 2.351 140 G HA2 0.493 4.453 3.960 0.000 0.000 0.279 140 G HA3 0.493 4.453 3.960 0.000 0.000 0.279 140 G C -1.708 173.043 174.900 -0.248 0.000 1.297 140 G CA -0.657 44.405 45.100 -0.064 0.000 0.886 140 G HN 0.921 nan 8.290 nan 0.000 0.493 141 F N 0.520 120.532 119.950 0.104 0.000 2.556 141 F HA 0.483 5.010 4.527 0.000 0.000 0.314 141 F C 0.634 176.552 175.800 0.196 0.000 1.106 141 F CA -0.709 57.371 58.000 0.133 0.000 0.911 141 F CB 2.285 41.352 39.000 0.111 0.000 1.190 141 F HN 0.435 nan 8.300 nan 0.000 0.448 142 D N 1.024 121.613 120.400 0.315 0.000 1.706 142 D HA -0.078 4.562 4.640 0.000 0.000 0.299 142 D C 0.456 176.880 176.300 0.207 0.000 1.173 142 D CA 1.077 55.220 54.000 0.239 0.000 1.020 142 D CB -0.152 40.747 40.800 0.164 0.000 1.690 142 D HN 0.424 nan 8.370 nan 0.000 0.585 143 R N 0.635 121.142 120.500 0.012 0.000 1.620 143 R HA -0.207 4.133 4.340 0.000 0.000 0.183 143 R C -0.405 175.917 176.300 0.037 0.000 0.543 143 R CA 0.918 57.025 56.100 0.012 0.000 0.340 143 R CB -1.313 28.990 30.300 0.004 0.000 1.560 143 R HN 0.466 nan 8.270 nan 0.000 0.569 144 D N -2.939 117.555 120.400 0.157 0.000 2.204 144 D HA -0.053 4.587 4.640 0.000 0.000 0.337 144 D C 0.068 176.610 176.300 0.404 0.000 1.054 144 D CA -0.486 53.617 54.000 0.172 0.000 0.869 144 D CB -0.128 40.712 40.800 0.066 0.000 1.548 144 D HN 0.327 nan 8.370 nan 0.000 0.530 145 E N 3.326 123.707 120.200 0.301 0.000 2.406 145 E HA 0.111 4.461 4.350 0.000 0.000 0.258 145 E C -1.998 174.698 176.600 0.160 0.000 1.043 145 E CA -1.598 54.934 56.400 0.219 0.000 0.929 145 E CB 0.660 30.434 29.700 0.124 0.000 0.969 145 E HN 0.049 nan 8.360 nan 0.000 0.462 146 P HA 0.051 nan 4.420 nan 0.000 0.271 146 P C -1.122 175.978 177.300 -0.332 0.000 1.218 146 P CA 0.001 62.761 63.100 -0.567 0.000 0.780 146 P CB 0.810 32.337 31.700 -0.289 0.000 0.901 147 K N 2.175 122.336 120.400 -0.398 0.000 2.378 147 K HA 0.595 4.915 4.320 0.000 0.000 0.252 147 K C -0.796 175.779 176.600 -0.042 0.000 0.931 147 K CA -0.909 55.321 56.287 -0.095 0.000 0.794 147 K CB 2.153 34.695 32.500 0.070 0.000 1.181 147 K HN 0.421 nan 8.250 nan 0.000 0.425 148 L N 2.885 124.098 121.223 -0.017 0.000 2.476 148 L HA 0.471 4.811 4.340 0.000 0.000 0.269 148 L C -1.908 174.969 176.870 0.013 0.000 0.965 148 L CA -0.400 54.464 54.840 0.040 0.000 0.845 148 L CB 1.179 43.248 42.059 0.015 0.000 1.259 148 L HN 0.580 nan 8.230 nan 0.000 0.403 149 Y N 2.478 122.842 120.300 0.105 0.000 2.602 149 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 149 Y C -0.457 175.532 175.900 0.148 0.000 1.029 149 Y CA -0.550 57.660 58.100 0.183 0.000 1.080 149 Y CB 2.158 40.713 38.460 0.158 0.000 1.284 149 Y HN 0.549 nan 8.280 nan 0.000 0.485 150 Q N 1.335 121.359 119.800 0.373 0.000 2.372 150 Q HA 0.574 4.914 4.340 0.000 0.000 0.273 150 Q C -1.605 174.531 176.000 0.227 0.000 1.078 150 Q CA -0.779 55.129 55.803 0.175 0.000 0.806 150 Q CB 2.488 31.203 28.738 -0.040 0.000 1.332 150 Q HN 0.840 nan 8.270 nan 0.000 0.435 151 T N -0.149 114.484 114.554 0.131 0.000 2.900 151 T HA 0.666 5.016 4.350 0.000 0.000 0.295 151 T C -0.761 173.981 174.700 0.069 0.000 1.044 151 T CA -0.801 61.376 62.100 0.129 0.000 0.995 151 T CB 1.825 70.732 68.868 0.065 0.000 1.072 151 T HN 0.664 nan 8.240 nan 0.000 0.473 152 E N 1.387 121.634 120.200 0.078 0.000 2.336 152 E HA 0.474 4.824 4.350 0.000 0.000 0.267 152 E C -2.515 174.122 176.600 0.062 0.000 0.906 152 E CA -2.586 53.850 56.400 0.060 0.000 0.781 152 E CB 1.713 31.451 29.700 0.064 0.000 1.261 152 E HN 0.202 nan 8.360 nan 0.000 0.436 153 P HA -0.305 nan 4.420 nan 0.000 0.218 153 P C 1.436 178.785 177.300 0.083 0.000 1.150 153 P CA 2.365 65.520 63.100 0.091 0.000 0.841 153 P CB 0.035 31.796 31.700 0.102 0.000 0.784 154 S N -2.284 113.458 115.700 0.070 0.000 2.419 154 S HA -0.011 4.459 4.470 0.000 0.000 0.233 154 S C 1.812 176.451 174.600 0.065 0.000 1.016 154 S CA 1.289 59.523 58.200 0.058 0.000 0.974 154 S CB -1.253 61.977 63.200 0.051 0.000 0.786 154 S HN 0.331 nan 8.310 nan 0.000 0.492 155 G N 0.016 108.861 108.800 0.076 0.000 2.211 155 G HA2 -0.170 3.790 3.960 0.000 0.000 0.201 155 G HA3 -0.170 3.790 3.960 0.000 0.000 0.201 155 G C -0.080 174.908 174.900 0.147 0.000 0.997 155 G CA -0.142 45.008 45.100 0.083 0.000 0.652 155 G HN 0.478 nan 8.290 nan 0.000 0.500 156 I N 1.689 122.341 120.570 0.136 0.000 2.696 156 I HA 0.558 4.728 4.170 0.000 0.000 0.284 156 I C 0.420 176.677 176.117 0.233 0.000 1.129 156 I CA -0.413 60.976 61.300 0.149 0.000 1.410 156 I CB 0.432 38.480 38.000 0.080 0.000 1.399 156 I HN 0.367 nan 8.210 nan 0.000 0.579 157 Y N 3.556 123.908 120.300 0.087 0.000 2.597 157 Y HA 0.856 5.406 4.550 0.000 0.000 0.340 157 Y C -0.764 175.252 175.900 0.193 0.000 1.097 157 Y CA -1.362 56.821 58.100 0.138 0.000 1.037 157 Y CB 1.196 39.718 38.460 0.102 0.000 1.305 157 Y HN 0.597 nan 8.280 nan 0.000 0.463 158 S N 0.143 115.969 115.700 0.210 0.000 2.636 158 S HA 0.702 5.172 4.470 0.000 0.000 0.266 158 S C -1.296 173.403 174.600 0.165 0.000 1.147 158 S CA -0.588 57.666 58.200 0.089 0.000 0.815 158 S CB 0.797 63.987 63.200 -0.016 0.000 1.119 158 S HN 1.474 nan 8.310 nan 0.000 0.470 159 S N -0.486 115.058 115.700 -0.259 0.000 2.608 159 S HA 0.853 5.323 4.470 0.000 0.000 0.291 159 S C -1.519 172.808 174.600 -0.456 0.000 1.146 159 S CA -0.624 57.259 58.200 -0.528 0.000 1.043 159 S CB 0.254 62.909 63.200 -0.908 0.000 1.037 159 S HN 0.769 nan 8.310 nan 0.000 0.520 160 W N -0.135 121.005 121.300 -0.266 0.000 3.127 160 W HA 0.500 5.160 4.660 -0.000 0.000 0.330 160 W C 0.905 177.348 176.519 -0.128 0.000 1.187 160 W CA -0.717 56.538 57.345 -0.148 0.000 1.198 160 W CB 1.824 31.228 29.460 -0.094 0.000 1.408 160 W HN 0.684 nan 8.180 nan 0.000 0.529 161 S N 1.155 116.916 115.700 0.100 0.000 2.406 161 S HA 0.357 4.827 4.470 0.000 0.000 0.228 161 S C 0.415 175.080 174.600 0.109 0.000 1.020 161 S CA 1.000 59.234 58.200 0.057 0.000 0.965 161 S CB 0.042 63.256 63.200 0.023 0.000 0.798 161 S HN 0.500 nan 8.310 nan 0.000 0.488 162 A N 0.399 123.337 122.820 0.197 0.000 2.594 162 A HA 0.753 5.073 4.320 0.000 0.000 0.296 162 A C -1.209 176.487 177.584 0.185 0.000 1.061 162 A CA -0.596 51.529 52.037 0.148 0.000 0.689 162 A CB 1.598 20.669 19.000 0.119 0.000 1.280 162 A HN 0.079 nan 8.150 nan 0.000 0.406 163 Q N -0.140 119.663 119.800 0.005 0.000 2.756 163 Q HA 0.766 5.106 4.340 0.000 0.000 0.295 163 Q C -1.021 174.849 176.000 -0.218 0.000 0.903 163 Q CA 0.322 55.985 55.803 -0.234 0.000 0.768 163 Q CB 1.725 30.057 28.738 -0.677 0.000 1.472 163 Q HN 1.598 nan 8.270 nan 0.000 0.416 164 T N 0.924 115.312 114.554 -0.278 0.000 2.821 164 T HA 0.869 5.219 4.350 0.000 0.000 0.306 164 T C -1.472 173.098 174.700 -0.216 0.000 1.313 164 T CA -0.031 61.952 62.100 -0.195 0.000 1.012 164 T CB 0.746 69.536 68.868 -0.129 0.000 1.298 164 T HN 0.844 nan 8.240 nan 0.000 0.502 165 I N -0.915 119.557 120.570 -0.164 0.000 3.181 165 I HA 0.879 5.049 4.170 0.000 0.000 0.311 165 I C 0.128 176.175 176.117 -0.116 0.000 1.287 165 I CA -0.617 60.600 61.300 -0.139 0.000 0.958 165 I CB 1.625 39.547 38.000 -0.131 0.000 1.294 165 I HN 1.235 nan 8.210 nan 0.000 0.467 166 G N 2.463 111.208 108.800 -0.091 0.000 2.566 166 G HA2 -0.046 3.914 3.960 0.000 0.000 0.599 166 G HA3 -0.046 3.914 3.960 0.000 0.000 0.599 166 G C -0.602 174.259 174.900 -0.066 0.000 1.292 166 G CA -0.409 44.640 45.100 -0.086 0.000 0.922 166 G HN 1.278 nan 8.290 nan 0.000 0.514 167 R N 0.187 120.651 120.500 -0.060 0.000 2.538 167 R HA 0.345 4.685 4.340 0.000 0.000 0.282 167 R C 0.772 177.043 176.300 -0.048 0.000 1.009 167 R CA 0.867 56.939 56.100 -0.046 0.000 1.063 167 R CB -0.330 29.945 30.300 -0.042 0.000 0.945 167 R HN 1.096 nan 8.270 nan 0.000 0.414 168 N N 0.251 118.930 118.700 -0.035 0.000 2.863 168 N HA -0.288 4.452 4.740 0.000 0.000 0.245 168 N C 0.607 176.095 175.510 -0.036 0.000 1.001 168 N CA 1.192 54.223 53.050 -0.031 0.000 0.901 168 N CB -0.940 37.527 38.487 -0.034 0.000 1.124 168 N HN 0.868 nan 8.380 nan 0.000 0.582 169 S N -0.178 115.494 115.700 -0.047 0.000 2.407 169 S HA -0.259 4.211 4.470 0.000 0.000 0.235 169 S C 1.673 176.251 174.600 -0.036 0.000 1.036 169 S CA 1.492 59.657 58.200 -0.058 0.000 1.013 169 S CB -0.131 63.022 63.200 -0.078 0.000 0.820 169 S HN 0.312 nan 8.310 nan 0.000 0.476 170 K N 1.334 121.722 120.400 -0.020 0.000 2.063 170 K HA -0.020 4.300 4.320 0.000 0.000 0.208 170 K C 2.401 179.009 176.600 0.014 0.000 1.048 170 K CA 1.976 58.263 56.287 0.000 0.000 0.928 170 K CB -1.019 31.485 32.500 0.006 0.000 0.713 170 K HN 0.530 nan 8.250 nan 0.000 0.442 171 T N -0.132 114.428 114.554 0.010 0.000 2.614 171 T HA -0.145 4.205 4.350 0.000 0.000 0.263 171 T C 1.767 176.496 174.700 0.048 0.000 1.055 171 T CA 1.528 63.643 62.100 0.025 0.000 1.162 171 T CB -0.567 68.308 68.868 0.010 0.000 0.863 171 T HN 0.085 nan 8.240 nan 0.000 0.414 172 V N 1.643 121.567 119.914 0.017 0.000 2.594 172 V HA -0.133 3.987 4.120 0.000 0.000 0.253 172 V C 2.577 178.720 176.094 0.081 0.000 1.069 172 V CA 1.929 64.244 62.300 0.025 0.000 1.082 172 V CB -0.571 31.216 31.823 -0.060 0.000 0.680 172 V HN 0.359 nan 8.190 nan 0.000 0.469 173 R N -0.442 120.082 120.500 0.041 0.000 2.081 173 R HA -0.207 4.133 4.340 0.000 0.000 0.235 173 R C 2.246 178.603 176.300 0.095 0.000 1.131 173 R CA 2.091 58.219 56.100 0.047 0.000 0.960 173 R CB -0.235 30.071 30.300 0.010 0.000 0.856 173 R HN 0.527 nan 8.270 nan 0.000 0.436 174 E N -0.029 120.225 120.200 0.090 0.000 2.085 174 E HA -0.208 4.142 4.350 0.000 0.000 0.194 174 E C 1.502 178.172 176.600 0.116 0.000 0.994 174 E CA 1.491 57.943 56.400 0.088 0.000 0.801 174 E CB -0.398 29.344 29.700 0.070 0.000 0.743 174 E HN 0.379 nan 8.360 nan 0.000 0.453 175 F N 0.555 120.509 119.950 0.007 0.000 2.091 175 F HA -0.248 4.279 4.527 0.000 0.000 0.299 175 F C 1.727 177.535 175.800 0.014 0.000 1.103 175 F CA 1.493 59.498 58.000 0.008 0.000 1.228 175 F CB -0.104 38.897 39.000 0.002 0.000 0.984 175 F HN 0.001 nan 8.300 nan 0.000 0.477 176 L N 0.032 121.419 121.223 0.273 0.000 2.056 176 L HA -0.174 4.166 4.340 0.000 0.000 0.207 176 L C 2.273 179.171 176.870 0.047 0.000 1.078 176 L CA 1.457 56.395 54.840 0.164 0.000 0.749 176 L CB -0.928 41.245 42.059 0.190 0.000 0.901 176 L HN 0.118 nan 8.230 nan 0.000 0.433 177 E N 0.624 120.859 120.200 0.057 0.000 2.393 177 E HA -0.223 4.127 4.350 0.000 0.000 0.201 177 E C 1.629 178.221 176.600 -0.013 0.000 1.025 177 E CA 1.087 57.509 56.400 0.037 0.000 0.856 177 E CB 0.098 29.828 29.700 0.051 0.000 0.771 177 E HN 0.553 nan 8.360 nan 0.000 0.526 178 K N -1.056 119.304 120.400 -0.067 0.000 2.502 178 K HA 0.120 4.440 4.320 0.000 0.000 0.211 178 K C 0.269 176.774 176.600 -0.159 0.000 1.259 178 K CA -0.082 56.145 56.287 -0.100 0.000 0.983 178 K CB 0.407 32.848 32.500 -0.099 0.000 1.054 178 K HN -0.122 nan 8.250 nan 0.000 0.572 179 N N 3.373 121.923 118.700 -0.249 0.000 2.645 179 N HA 0.033 4.773 4.740 0.000 0.000 0.233 179 N C -0.668 174.773 175.510 -0.116 0.000 1.058 179 N CA 0.149 53.029 53.050 -0.284 0.000 0.942 179 N CB 0.963 39.053 38.487 -0.662 0.000 1.210 179 N HN 0.324 nan 8.380 nan 0.000 0.512 183 P HA 0.080 nan 4.420 nan 0.000 0.225 183 P C 0.422 177.756 177.300 0.058 0.000 1.054 183 P CA 0.626 63.760 63.100 0.056 0.000 1.244 183 P CB -0.522 31.217 31.700 0.065 0.000 1.310 184 A N 2.535 125.385 122.820 0.051 0.000 2.176 184 A HA 0.129 4.449 4.320 0.000 0.000 0.214 184 A C 0.508 178.125 177.584 0.054 0.000 1.327 184 A CA 0.833 52.900 52.037 0.050 0.000 1.015 184 A CB -0.563 18.461 19.000 0.040 0.000 0.818 184 A HN 0.385 nan 8.150 nan 0.000 0.500 185 T N -2.629 111.962 114.554 0.063 0.000 2.957 185 T HA 0.221 4.571 4.350 0.000 0.000 0.336 185 T C 1.042 175.789 174.700 0.078 0.000 1.462 185 T CA -0.335 61.804 62.100 0.066 0.000 1.073 185 T CB 1.511 70.418 68.868 0.065 0.000 1.319 185 T HN -0.083 nan 8.240 nan 0.000 0.485 186 V N 1.586 121.546 119.914 0.078 0.000 2.231 186 V HA -0.222 3.898 4.120 0.000 0.000 0.248 186 V C 2.545 178.698 176.094 0.099 0.000 1.054 186 V CA 2.532 64.879 62.300 0.078 0.000 1.015 186 V CB -0.637 31.229 31.823 0.073 0.000 0.638 186 V HN 1.035 nan 8.190 nan 0.000 0.444 187 E N 0.459 120.746 120.200 0.145 0.000 2.068 187 E HA -0.333 4.017 4.350 0.000 0.000 0.207 187 E C 2.254 179.007 176.600 0.255 0.000 1.032 187 E CA 2.306 58.860 56.400 0.256 0.000 0.839 187 E CB -0.200 29.611 29.700 0.185 0.000 0.758 187 E HN 0.889 nan 8.360 nan 0.000 0.457 188 E N -0.283 120.010 120.200 0.155 0.000 2.152 188 E HA -0.159 4.191 4.350 0.000 0.000 0.192 188 E C 2.330 178.997 176.600 0.113 0.000 0.983 188 E CA 0.968 57.449 56.400 0.135 0.000 0.818 188 E CB -0.524 29.232 29.700 0.094 0.000 0.758 188 E HN 0.287 nan 8.360 nan 0.000 0.467 189 C N 0.868 120.220 119.300 0.088 0.000 2.429 189 C HA -0.078 4.382 4.460 0.000 0.000 0.277 189 C C 2.665 177.678 174.990 0.040 0.000 1.262 189 C CA 0.756 59.813 59.018 0.065 0.000 1.733 189 C CB -0.786 26.988 27.740 0.057 0.000 2.010 189 C HN 0.401 nan 8.230 nan 0.000 0.483 190 V N 1.250 121.169 119.914 0.009 0.000 2.237 190 V HA -0.237 3.883 4.120 0.000 0.000 0.245 190 V C 2.529 178.594 176.094 -0.049 0.000 1.046 190 V CA 2.395 64.627 62.300 -0.114 0.000 1.007 190 V CB -0.888 30.721 31.823 -0.358 0.000 0.638 190 V HN 0.593 nan 8.190 nan 0.000 0.445 191 K N -0.308 120.168 120.400 0.126 0.000 2.032 191 K HA -0.299 4.021 4.320 0.000 0.000 0.218 191 K C 2.192 178.873 176.600 0.136 0.000 1.054 191 K CA 2.372 58.791 56.287 0.221 0.000 0.941 191 K CB -0.451 32.194 32.500 0.242 0.000 0.720 191 K HN 0.281 nan 8.250 nan 0.000 0.449 192 L N 1.365 122.671 121.223 0.139 0.000 1.997 192 L HA -0.233 4.107 4.340 0.000 0.000 0.216 192 L C 2.185 179.124 176.870 0.115 0.000 1.074 192 L CA 2.343 57.296 54.840 0.189 0.000 0.763 192 L CB -1.149 41.012 42.059 0.169 0.000 0.890 192 L HN 0.313 nan 8.230 nan 0.000 0.434 193 T N -0.962 113.613 114.554 0.035 0.000 2.635 193 T HA -0.217 4.133 4.350 0.000 0.000 0.267 193 T C 1.940 176.573 174.700 -0.112 0.000 1.040 193 T CA 2.038 64.113 62.100 -0.041 0.000 1.156 193 T CB -0.539 68.295 68.868 -0.056 0.000 0.863 193 T HN 0.239 nan 8.240 nan 0.000 0.430 194 V N 1.441 121.300 119.914 -0.091 0.000 2.287 194 V HA -0.244 3.876 4.120 0.000 0.000 0.248 194 V C 2.597 178.600 176.094 -0.150 0.000 1.053 194 V CA 1.819 64.061 62.300 -0.098 0.000 1.027 194 V CB -0.679 31.125 31.823 -0.033 0.000 0.646 194 V HN 0.387 nan 8.190 nan 0.000 0.447 195 R N 0.921 121.346 120.500 -0.125 0.000 2.115 195 R HA -0.214 4.126 4.340 0.000 0.000 0.239 195 R C 2.673 178.503 176.300 -0.784 0.000 1.133 195 R CA 2.240 58.210 56.100 -0.218 0.000 0.935 195 R CB -0.810 29.576 30.300 0.142 0.000 0.853 195 R HN 0.729 nan 8.270 nan 0.000 0.433 196 S N 1.274 116.262 115.700 -1.188 0.000 2.359 196 S HA -0.179 4.291 4.470 0.000 0.000 0.224 196 S C 2.125 176.354 174.600 -0.617 0.000 1.035 196 S CA 1.221 58.571 58.200 -1.417 0.000 1.018 196 S CB -0.730 62.086 63.200 -0.640 0.000 0.876 196 S HN 0.224 nan 8.310 nan 0.000 0.448 197 L N 0.976 121.977 121.223 -0.370 0.000 2.013 197 L HA -0.112 4.228 4.340 0.000 0.000 0.212 197 L C 2.690 179.444 176.870 -0.193 0.000 1.073 197 L CA 1.427 56.132 54.840 -0.224 0.000 0.753 197 L CB -0.665 41.298 42.059 -0.160 0.000 0.890 197 L HN 0.321 nan 8.230 nan 0.000 0.432 198 L N -0.547 120.559 121.223 -0.195 0.000 2.127 198 L HA -0.210 4.130 4.340 0.000 0.000 0.211 198 L C 2.553 179.352 176.870 -0.120 0.000 1.089 198 L CA 0.845 55.609 54.840 -0.128 0.000 0.757 198 L CB -0.591 41.412 42.059 -0.094 0.000 0.899 198 L HN 0.325 nan 8.230 nan 0.000 0.434 199 E N -0.394 119.698 120.200 -0.180 0.000 2.331 199 E HA -0.152 4.198 4.350 0.000 0.000 0.199 199 E C 1.894 178.450 176.600 -0.074 0.000 1.008 199 E CA 1.090 57.424 56.400 -0.110 0.000 0.843 199 E CB -0.023 29.599 29.700 -0.130 0.000 0.761 199 E HN 0.433 nan 8.360 nan 0.000 0.507 200 V N -0.926 118.934 119.914 -0.091 0.000 3.159 200 V HA -0.028 4.092 4.120 0.000 0.000 0.234 200 V C 2.212 178.269 176.094 -0.062 0.000 1.313 200 V CA 0.230 62.489 62.300 -0.067 0.000 1.271 200 V CB 0.076 31.856 31.823 -0.073 0.000 1.053 200 V HN -0.056 nan 8.190 nan 0.000 0.476 201 V N -0.102 119.768 119.914 -0.074 0.000 2.317 201 V HA -0.235 3.885 4.120 0.000 0.000 0.251 201 V C 0.826 176.893 176.094 -0.046 0.000 1.065 201 V CA 1.806 64.068 62.300 -0.063 0.000 1.049 201 V CB -0.624 31.158 31.823 -0.068 0.000 0.651 201 V HN 0.830 nan 8.190 nan 0.000 0.450 202 Q N -0.331 119.444 119.800 -0.042 0.000 2.306 202 Q HA -0.122 4.218 4.340 0.000 0.000 0.322 202 Q C 0.284 176.270 176.000 -0.024 0.000 1.249 202 Q CA 0.883 56.668 55.803 -0.029 0.000 0.769 202 Q CB -2.282 26.441 28.738 -0.025 0.000 0.970 202 Q HN 0.732 nan 8.270 nan 0.000 0.324 207 A N 2.302 125.118 122.820 -0.006 0.000 1.858 207 A HA 0.231 4.551 4.320 0.000 0.000 0.215 207 A C 2.178 179.757 177.584 -0.008 0.000 1.320 207 A CA 1.854 53.890 52.037 -0.002 0.000 0.601 207 A CB -0.626 18.376 19.000 0.004 0.000 0.976 207 A HN 1.244 nan 8.150 nan 0.000 0.470 208 K N 0.348 120.743 120.400 -0.008 0.000 2.520 208 K HA -0.111 4.209 4.320 0.000 0.000 0.197 208 K C 1.347 177.936 176.600 -0.020 0.000 1.043 208 K CA 1.655 57.935 56.287 -0.012 0.000 0.944 208 K CB -0.514 31.981 32.500 -0.009 0.000 0.770 208 K HN 0.506 nan 8.250 nan 0.000 0.480 209 N N 0.257 118.943 118.700 -0.023 0.000 2.309 209 N HA -0.019 4.721 4.740 0.000 0.000 0.182 209 N C -0.017 175.467 175.510 -0.043 0.000 1.018 209 N CA 0.711 53.742 53.050 -0.032 0.000 0.876 209 N CB 0.132 38.600 38.487 -0.032 0.000 0.972 209 N HN 0.244 nan 8.380 nan 0.000 0.434 210 I N 1.019 121.564 120.570 -0.042 0.000 2.493 210 I HA 0.177 4.347 4.170 0.000 0.000 0.298 210 I C -0.566 175.521 176.117 -0.050 0.000 0.998 210 I CA -0.670 60.598 61.300 -0.054 0.000 1.137 210 I CB 1.977 39.941 38.000 -0.060 0.000 1.310 210 I HN 0.045 nan 8.210 nan 0.000 0.445 211 E N 6.625 126.790 120.200 -0.058 0.000 2.246 211 E HA 0.578 4.928 4.350 0.000 0.000 0.266 211 E C -1.591 174.971 176.600 -0.064 0.000 0.880 211 E CA -0.768 55.601 56.400 -0.052 0.000 0.762 211 E CB 2.506 32.181 29.700 -0.041 0.000 1.180 211 E HN 0.269 nan 8.360 nan 0.000 0.416 212 I N 2.570 123.098 120.570 -0.069 0.000 2.433 212 I HA 0.350 4.520 4.170 0.000 0.000 0.292 212 I C -0.487 175.593 176.117 -0.061 0.000 1.001 212 I CA -0.646 60.604 61.300 -0.083 0.000 1.119 212 I CB 1.810 39.729 38.000 -0.135 0.000 1.289 212 I HN 0.650 nan 8.210 nan 0.000 0.438 213 T N 5.377 119.904 114.554 -0.045 0.000 2.841 213 T HA 0.564 4.914 4.350 0.000 0.000 0.285 213 T C -0.233 174.463 174.700 -0.008 0.000 0.991 213 T CA -0.456 61.632 62.100 -0.020 0.000 0.966 213 T CB 2.162 71.026 68.868 -0.006 0.000 0.962 213 T HN 0.210 nan 8.240 nan 0.000 0.438 214 V N 3.366 123.284 119.914 0.007 0.000 2.483 214 V HA 0.688 4.808 4.120 0.000 0.000 0.295 214 V C -0.111 176.026 176.094 0.072 0.000 1.035 214 V CA -0.843 61.477 62.300 0.033 0.000 0.896 214 V CB 1.677 33.516 31.823 0.026 0.000 0.986 214 V HN 0.686 nan 8.190 nan 0.000 0.447 215 V N 5.384 125.373 119.914 0.126 0.000 2.444 215 V HA 0.629 4.749 4.120 0.000 0.000 0.294 215 V C -0.418 175.895 176.094 0.365 0.000 1.022 215 V CA -0.349 62.078 62.300 0.211 0.000 0.850 215 V CB 1.364 33.314 31.823 0.212 0.000 0.992 215 V HN 0.941 nan 8.190 nan 0.000 0.426 216 K N 5.749 126.266 120.400 0.195 0.000 2.295 216 K HA 0.644 4.964 4.320 0.000 0.000 0.239 216 K C -2.700 173.607 176.600 -0.489 0.000 0.991 216 K CA -2.157 54.094 56.287 -0.061 0.000 0.845 216 K CB 2.201 34.662 32.500 -0.066 0.000 1.197 216 K HN 0.430 nan 8.250 nan 0.000 0.441 217 P HA -0.133 nan 4.420 nan 0.000 0.269 217 P C -1.082 176.022 177.300 -0.327 0.000 1.211 217 P CA 0.551 63.105 63.100 -0.910 0.000 0.781 217 P CB 0.264 31.561 31.700 -0.671 0.000 0.877 218 D N 1.078 121.370 120.400 -0.182 0.000 2.812 218 D HA -0.161 4.479 4.640 0.000 0.000 0.237 218 D C -0.434 175.852 176.300 -0.023 0.000 1.162 218 D CA 1.227 55.185 54.000 -0.070 0.000 0.740 218 D CB -1.360 39.395 40.800 -0.074 0.000 1.000 218 D HN 0.491 nan 8.370 nan 0.000 0.416 219 S N -0.746 114.982 115.700 0.047 0.000 3.521 219 S HA -0.249 4.221 4.470 0.000 0.000 0.328 219 S C 0.061 174.689 174.600 0.046 0.000 1.165 219 S CA 1.029 59.277 58.200 0.080 0.000 0.941 219 S CB -0.480 62.754 63.200 0.057 0.000 0.951 219 S HN 0.588 nan 8.310 nan 0.000 0.539 220 D N 1.074 121.484 120.400 0.018 0.000 2.456 220 D HA 0.586 5.226 4.640 0.000 0.000 0.219 220 D C -0.181 176.143 176.300 0.041 0.000 1.126 220 D CA -0.007 53.999 54.000 0.010 0.000 0.890 220 D CB 0.150 40.932 40.800 -0.029 0.000 1.025 220 D HN 0.422 nan 8.370 nan 0.000 0.511 221 I N 2.593 123.192 120.570 0.048 0.000 2.608 221 I HA 0.477 4.647 4.170 0.000 0.000 0.295 221 I C -0.811 175.329 176.117 0.038 0.000 1.049 221 I CA -1.076 60.257 61.300 0.056 0.000 1.063 221 I CB 2.529 40.568 38.000 0.064 0.000 1.248 221 I HN -0.004 nan 8.210 nan 0.000 0.424 222 V N 4.876 124.811 119.914 0.034 0.000 3.000 222 V HA 0.782 4.902 4.120 0.000 0.000 0.300 222 V C -1.186 174.917 176.094 0.014 0.000 1.251 222 V CA -0.264 62.050 62.300 0.023 0.000 0.972 222 V CB 2.108 33.943 31.823 0.021 0.000 1.065 222 V HN 0.819 nan 8.190 nan 0.000 0.431 223 A N 5.917 128.742 122.820 0.009 0.000 2.312 223 A HA 0.872 5.192 4.320 0.000 0.000 0.326 223 A C -1.068 176.513 177.584 -0.005 0.000 1.172 223 A CA -0.559 51.477 52.037 -0.002 0.000 0.821 223 A CB 1.014 20.014 19.000 -0.000 0.000 1.166 223 A HN 0.799 nan 8.150 nan 0.000 0.493 224 L N 1.812 123.023 121.223 -0.019 0.000 2.371 224 L HA 0.343 4.683 4.340 0.000 0.000 0.272 224 L C 1.183 178.050 176.870 -0.006 0.000 1.124 224 L CA 0.365 55.196 54.840 -0.015 0.000 0.816 224 L CB 0.908 42.939 42.059 -0.047 0.000 1.129 224 L HN 0.795 nan 8.230 nan 0.000 0.448 225 S N 0.482 116.187 115.700 0.009 0.000 2.592 225 S HA 0.196 4.666 4.470 0.000 0.000 0.271 225 S C 1.313 175.921 174.600 0.013 0.000 1.326 225 S CA -0.267 57.939 58.200 0.011 0.000 1.024 225 S CB 0.749 63.959 63.200 0.017 0.000 0.921 225 S HN 0.581 nan 8.310 nan 0.000 0.527 226 S N 2.004 117.709 115.700 0.009 0.000 2.408 226 S HA -0.275 4.195 4.470 0.000 0.000 0.241 226 S C 1.564 176.176 174.600 0.020 0.000 1.080 226 S CA 2.305 60.510 58.200 0.009 0.000 1.109 226 S CB -0.698 62.506 63.200 0.007 0.000 0.966 226 S HN 0.877 nan 8.310 nan 0.000 0.449 227 E N 0.775 120.990 120.200 0.026 0.000 2.112 227 E HA 0.018 4.368 4.350 0.000 0.000 0.190 227 E C 2.082 178.719 176.600 0.062 0.000 0.979 227 E CA 0.637 57.059 56.400 0.036 0.000 0.814 227 E CB -0.228 29.489 29.700 0.028 0.000 0.762 227 E HN 0.562 nan 8.360 nan 0.000 0.460 228 E N 0.302 120.544 120.200 0.070 0.000 2.118 228 E HA -0.192 4.158 4.350 0.000 0.000 0.195 228 E C 1.910 178.636 176.600 0.211 0.000 0.992 228 E CA 0.931 57.406 56.400 0.124 0.000 0.804 228 E CB -0.122 29.637 29.700 0.099 0.000 0.741 228 E HN 0.310 nan 8.360 nan 0.000 0.458 229 I N 0.933 121.572 120.570 0.114 0.000 2.193 229 I HA -0.239 3.931 4.170 0.000 0.000 0.240 229 I C 2.318 178.530 176.117 0.158 0.000 1.084 229 I CA 0.625 61.985 61.300 0.099 0.000 1.365 229 I CB -0.392 37.609 38.000 0.002 0.000 1.064 229 I HN 0.085 nan 8.210 nan 0.000 0.410 230 N N 1.220 119.976 118.700 0.093 0.000 2.069 230 N HA -0.269 4.471 4.740 0.000 0.000 0.196 230 N C 1.854 177.413 175.510 0.082 0.000 1.024 230 N CA 1.802 54.894 53.050 0.069 0.000 0.869 230 N CB -0.213 38.299 38.487 0.042 0.000 1.035 230 N HN 0.384 nan 8.380 nan 0.000 0.434 231 Q N -1.544 118.311 119.800 0.093 0.000 2.135 231 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 231 Q C 1.738 177.737 176.000 -0.001 0.000 0.981 231 Q CA 1.600 57.420 55.803 0.028 0.000 0.856 231 Q CB -0.263 28.474 28.738 -0.002 0.000 0.902 231 Q HN 0.558 nan 8.270 nan 0.000 0.425 232 Y N -0.141 120.160 120.300 0.002 0.000 2.163 232 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 232 Y C 2.385 178.285 175.900 0.000 0.000 1.136 232 Y CA 0.970 59.072 58.100 0.003 0.000 1.147 232 Y CB -0.459 38.002 38.460 0.002 0.000 0.987 232 Y HN -0.106 nan 8.280 nan 0.000 0.509 233 V N -0.537 119.472 119.914 0.158 0.000 2.252 233 V HA -0.377 3.743 4.120 0.000 0.000 0.249 233 V C 2.208 178.329 176.094 0.047 0.000 1.056 233 V CA 2.469 64.816 62.300 0.077 0.000 1.022 233 V CB -1.213 30.639 31.823 0.048 0.000 0.641 233 V HN 0.463 nan 8.190 nan 0.000 0.445 234 T N -0.804 113.770 114.554 0.033 0.000 2.622 234 T HA -0.342 4.008 4.350 0.000 0.000 0.266 234 T C 1.916 176.617 174.700 0.002 0.000 1.047 234 T CA 2.067 64.173 62.100 0.011 0.000 1.159 234 T CB -0.369 68.500 68.868 0.001 0.000 0.863 234 T HN 0.518 nan 8.240 nan 0.000 0.422 235 Q N -0.014 119.775 119.800 -0.018 0.000 2.297 235 Q HA -0.079 4.261 4.340 0.000 0.000 0.208 235 Q C 2.076 178.076 176.000 0.000 0.000 0.981 235 Q CA 1.045 56.828 55.803 -0.032 0.000 0.876 235 Q CB -0.266 28.415 28.738 -0.095 0.000 0.921 235 Q HN 0.592 nan 8.270 nan 0.000 0.446 236 I N -0.346 120.240 120.570 0.026 0.000 2.400 236 I HA -0.158 4.012 4.170 0.000 0.000 0.248 236 I C 1.984 178.121 176.117 0.034 0.000 1.109 236 I CA 0.669 61.996 61.300 0.045 0.000 1.425 236 I CB -0.170 37.869 38.000 0.066 0.000 1.094 236 I HN 0.163 nan 8.210 nan 0.000 0.425 237 E N 0.697 120.912 120.200 0.025 0.000 2.204 237 E HA -0.256 4.094 4.350 0.000 0.000 0.195 237 E C 2.128 178.738 176.600 0.016 0.000 0.990 237 E CA 1.076 57.488 56.400 0.020 0.000 0.821 237 E CB -0.002 29.706 29.700 0.014 0.000 0.750 237 E HN 0.561 nan 8.360 nan 0.000 0.477 238 Q N 0.431 120.238 119.800 0.012 0.000 2.049 238 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 238 Q C 1.403 177.410 176.000 0.012 0.000 0.971 238 Q CA 0.726 56.534 55.803 0.008 0.000 0.833 238 Q CB 0.030 28.768 28.738 0.000 0.000 0.896 238 Q HN 0.214 nan 8.270 nan 0.000 0.434 239 E N 0.265 120.475 120.200 0.018 0.000 2.405 239 E HA -0.090 4.260 4.350 0.000 0.000 0.194 239 E C 0.907 177.525 176.600 0.030 0.000 1.149 239 E CA 0.287 56.700 56.400 0.023 0.000 0.933 239 E CB 0.263 29.981 29.700 0.030 0.000 1.028 239 E HN 0.132 nan 8.360 nan 0.000 0.487 240 K N -0.772 119.644 120.400 0.026 0.000 2.485 240 K HA 0.082 4.402 4.320 0.000 0.000 0.200 240 K C 1.637 178.249 176.600 0.020 0.000 1.344 240 K CA -0.077 56.227 56.287 0.028 0.000 0.948 240 K CB 0.478 32.996 32.500 0.031 0.000 1.454 240 K HN -0.063 nan 8.250 nan 0.000 0.502 241 Q N 0.839 120.648 119.800 0.015 0.000 2.369 241 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 241 Q C 0.340 176.345 176.000 0.009 0.000 0.963 241 Q CA 0.818 56.628 55.803 0.011 0.000 0.894 241 Q CB 0.338 29.081 28.738 0.009 0.000 0.965 241 Q HN 0.247 nan 8.270 nan 0.000 0.475 242 E N 0.718 120.923 120.200 0.009 0.000 2.382 242 E HA -0.025 4.325 4.350 0.000 0.000 0.190 242 E C 0.042 176.647 176.600 0.008 0.000 1.125 242 E CA 0.020 56.425 56.400 0.007 0.000 0.929 242 E CB 0.201 29.905 29.700 0.007 0.000 1.053 242 E HN 0.207 nan 8.360 nan 0.000 0.475 243 Q N 0.000 119.805 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 243 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481