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 1kwo_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLSQDEIDDL KDVFELFDFW DGRDGAVDAF KLGDVCRCLG INPRNEDVFA DATA SEQUENCE VGGTHKMGEK SLPFEEFLPA YEGLMDCEQG TFADYMEAFK TFDREGQGFI DATA SEQUENCE SGAELRHVLT ALGERLSDED VDEIIKLTDL QEDLEGNVKY EDFVKKVMAG DATA SEQUENCE PYP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.629 176.600 0.048 0.000 0.988 2 K CA 0.000 56.310 56.287 0.038 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 L N 1.458 122.706 121.223 0.042 0.000 2.332 3 L HA 0.595 4.929 4.340 -0.009 0.000 0.269 3 L C -0.165 176.709 176.870 0.008 0.000 1.016 3 L CA -0.424 54.436 54.840 0.033 0.000 0.809 3 L CB 1.731 43.797 42.059 0.011 0.000 1.280 3 L HN 0.790 nan 8.230 nan 0.000 0.447 4 S N -0.885 114.814 115.700 -0.002 0.000 2.593 4 S HA 0.389 4.853 4.470 -0.009 0.000 0.297 4 S C 0.531 175.117 174.600 -0.022 0.000 1.112 4 S CA -0.574 57.622 58.200 -0.008 0.000 1.043 4 S CB 1.750 64.949 63.200 -0.002 0.000 1.054 4 S HN 0.555 nan 8.310 nan 0.000 0.516 5 Q N 1.264 121.052 119.800 -0.019 0.000 2.062 5 Q HA -0.228 4.106 4.340 -0.009 0.000 0.209 5 Q C 1.568 177.551 176.000 -0.029 0.000 0.996 5 Q CA 2.516 58.305 55.803 -0.024 0.000 0.859 5 Q CB -0.582 28.146 28.738 -0.017 0.000 0.920 5 Q HN 0.912 nan 8.270 nan 0.000 0.415 6 D N -0.654 119.733 120.400 -0.022 0.000 2.178 6 D HA -0.205 4.429 4.640 -0.009 0.000 0.201 6 D C 1.613 177.896 176.300 -0.028 0.000 0.980 6 D CA 1.291 55.278 54.000 -0.021 0.000 0.842 6 D CB 0.042 40.834 40.800 -0.014 0.000 0.948 6 D HN 0.531 nan 8.370 nan 0.000 0.472 7 E N 0.003 120.183 120.200 -0.032 0.000 2.046 7 E HA -0.096 4.248 4.350 -0.009 0.000 0.190 7 E C 2.460 179.004 176.600 -0.093 0.000 0.982 7 E CA 0.532 56.906 56.400 -0.044 0.000 0.800 7 E CB -0.020 29.664 29.700 -0.027 0.000 0.756 7 E HN 0.320 nan 8.360 nan 0.000 0.449 8 I N 1.613 122.122 120.570 -0.100 0.000 2.567 8 I HA -0.227 3.938 4.170 -0.009 0.000 0.257 8 I C 1.466 177.525 176.117 -0.097 0.000 1.184 8 I CA 0.758 61.979 61.300 -0.132 0.000 1.451 8 I CB -0.283 37.658 38.000 -0.098 0.000 1.089 8 I HN 0.115 nan 8.210 nan 0.000 0.441 9 D N 1.027 121.389 120.400 -0.063 0.000 2.310 9 D HA -0.137 4.498 4.640 -0.009 0.000 0.212 9 D C 1.279 177.555 176.300 -0.041 0.000 0.965 9 D CA 1.130 55.105 54.000 -0.043 0.000 0.879 9 D CB -0.074 40.708 40.800 -0.030 0.000 0.921 9 D HN 0.431 nan 8.370 nan 0.000 0.510 10 D N -0.532 119.835 120.400 -0.056 0.000 2.346 10 D HA -0.026 4.608 4.640 -0.009 0.000 0.206 10 D C 1.728 177.993 176.300 -0.059 0.000 1.001 10 D CA 0.047 54.023 54.000 -0.041 0.000 0.871 10 D CB 0.366 41.146 40.800 -0.033 0.000 0.943 10 D HN 0.080 nan 8.370 nan 0.000 0.518 11 L N 0.430 121.584 121.223 -0.114 0.000 2.316 11 L HA 0.182 4.517 4.340 -0.009 0.000 0.207 11 L C 1.462 178.295 176.870 -0.062 0.000 1.070 11 L CA 1.460 56.217 54.840 -0.139 0.000 0.820 11 L CB -0.107 41.781 42.059 -0.285 0.000 0.992 11 L HN -0.240 nan 8.230 nan 0.000 0.466 12 K N 0.263 120.631 120.400 -0.052 0.000 2.025 12 K HA -0.103 4.211 4.320 -0.009 0.000 0.207 12 K C 1.942 178.545 176.600 0.005 0.000 1.049 12 K CA 1.667 57.941 56.287 -0.021 0.000 0.933 12 K CB -0.809 31.676 32.500 -0.026 0.000 0.714 12 K HN 0.579 nan 8.250 nan 0.000 0.438 13 D N 0.836 121.237 120.400 0.001 0.000 2.144 13 D HA -0.080 4.555 4.640 -0.009 0.000 0.199 13 D C 2.053 178.384 176.300 0.052 0.000 0.984 13 D CA 1.505 55.512 54.000 0.013 0.000 0.834 13 D CB -0.538 40.263 40.800 0.002 0.000 0.955 13 D HN 0.002 nan 8.370 nan 0.000 0.465 14 V N -0.253 119.711 119.914 0.083 0.000 2.488 14 V HA 0.108 4.223 4.120 -0.009 0.000 0.246 14 V C 2.849 179.114 176.094 0.283 0.000 1.046 14 V CA 1.880 64.295 62.300 0.191 0.000 1.053 14 V CB -0.976 30.956 31.823 0.182 0.000 0.679 14 V HN 0.690 nan 8.190 nan 0.000 0.458 15 F N 0.720 120.763 119.950 0.155 0.000 2.026 15 F HA -0.219 4.303 4.527 -0.009 0.000 0.296 15 F C 2.341 178.262 175.800 0.202 0.000 1.133 15 F CA 2.273 60.369 58.000 0.160 0.000 1.188 15 F CB -1.212 37.828 39.000 0.067 0.000 0.968 15 F HN 0.313 nan 8.300 nan 0.000 0.476 16 E N -0.069 120.205 120.200 0.124 0.000 2.492 16 E HA -0.138 4.207 4.350 -0.009 0.000 0.204 16 E C 2.015 178.682 176.600 0.111 0.000 1.073 16 E CA 0.770 57.233 56.400 0.105 0.000 0.887 16 E CB -0.276 29.453 29.700 0.049 0.000 0.813 16 E HN 0.631 nan 8.360 nan 0.000 0.562 17 L N -0.714 120.601 121.223 0.153 0.000 2.408 17 L HA 0.058 4.393 4.340 -0.009 0.000 0.215 17 L C 1.261 178.247 176.870 0.194 0.000 1.081 17 L CA 1.014 55.902 54.840 0.079 0.000 0.840 17 L CB -0.094 41.998 42.059 0.055 0.000 1.002 17 L HN 0.056 nan 8.230 nan 0.000 0.468 18 F N 0.728 120.811 119.950 0.221 0.000 2.262 18 F HA -0.046 4.476 4.527 -0.009 0.000 0.292 18 F C 2.266 178.224 175.800 0.264 0.000 1.081 18 F CA 1.187 59.353 58.000 0.277 0.000 1.355 18 F CB -0.332 38.762 39.000 0.157 0.000 1.069 18 F HN 0.128 nan 8.300 nan 0.000 0.506 19 D N -0.216 120.397 120.400 0.356 0.000 2.221 19 D HA -0.260 4.375 4.640 -0.009 0.000 0.204 19 D C 2.069 178.487 176.300 0.197 0.000 0.982 19 D CA 0.953 55.093 54.000 0.233 0.000 0.857 19 D CB -0.290 40.609 40.800 0.166 0.000 0.934 19 D HN 0.241 nan 8.370 nan 0.000 0.475 20 F N -0.631 119.330 119.950 0.017 0.000 2.084 20 F HA -0.069 4.452 4.527 -0.009 0.000 0.296 20 F C 1.655 177.358 175.800 -0.162 0.000 1.111 20 F CA 1.445 59.359 58.000 -0.143 0.000 1.224 20 F CB -0.601 38.221 39.000 -0.298 0.000 0.991 20 F HN -0.003 nan 8.300 nan 0.000 0.471 21 W N 0.953 122.383 121.300 0.217 0.000 2.392 21 W HA -0.132 4.523 4.660 -0.009 0.000 0.279 21 W C 1.173 177.677 176.519 -0.025 0.000 1.225 21 W CA 1.077 58.453 57.345 0.052 0.000 1.233 21 W CB -0.477 29.029 29.460 0.078 0.000 1.122 21 W HN 0.243 nan 8.180 nan 0.000 0.561 22 D N -1.320 119.215 120.400 0.225 0.000 2.615 22 D HA 0.405 5.040 4.640 -0.009 0.000 0.236 22 D C 0.531 176.861 176.300 0.051 0.000 1.233 22 D CA 0.075 54.160 54.000 0.142 0.000 0.829 22 D CB -0.107 40.795 40.800 0.171 0.000 1.024 22 D HN 0.014 nan 8.370 nan 0.000 0.490 23 G N 1.235 110.006 108.800 -0.048 0.000 3.172 23 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.686 23 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.686 23 G C -0.488 174.373 174.900 -0.065 0.000 1.009 23 G CA -0.926 44.115 45.100 -0.099 0.000 0.787 23 G HN 0.485 nan 8.290 nan 0.000 0.559 24 R N 1.651 122.085 120.500 -0.109 0.000 2.387 24 R HA 0.294 4.629 4.340 -0.009 0.000 0.321 24 R C 0.577 176.873 176.300 -0.008 0.000 1.174 24 R CA 0.657 56.739 56.100 -0.030 0.000 1.002 24 R CB -0.018 30.265 30.300 -0.028 0.000 1.028 24 R HN 0.619 nan 8.270 nan 0.000 0.482 25 D N 2.794 123.204 120.400 0.017 0.000 2.525 25 D HA 0.106 4.741 4.640 -0.009 0.000 0.231 25 D C 0.907 177.224 176.300 0.028 0.000 1.216 25 D CA 0.386 54.397 54.000 0.017 0.000 0.813 25 D CB 0.559 41.370 40.800 0.018 0.000 1.108 25 D HN 0.611 nan 8.370 nan 0.000 0.524 26 G N -0.021 108.803 108.800 0.041 0.000 2.132 26 G HA2 0.127 4.082 3.960 -0.009 0.000 0.234 26 G HA3 0.127 4.082 3.960 -0.009 0.000 0.234 26 G C 0.207 175.136 174.900 0.050 0.000 0.989 26 G CA 0.027 45.154 45.100 0.044 0.000 0.676 26 G HN 0.994 nan 8.290 nan 0.000 0.522 27 A N -0.749 122.107 122.820 0.060 0.000 2.427 27 A HA 0.824 5.139 4.320 -0.009 0.000 0.298 27 A C -0.402 177.235 177.584 0.088 0.000 1.036 27 A CA -0.193 51.883 52.037 0.064 0.000 0.701 27 A CB 2.132 21.163 19.000 0.052 0.000 1.250 27 A HN 1.253 nan 8.150 nan 0.000 0.412 28 V N 2.035 122.004 119.914 0.093 0.000 2.532 28 V HA 0.276 4.390 4.120 -0.009 0.000 0.295 28 V C 0.177 176.332 176.094 0.101 0.000 1.041 28 V CA -0.767 61.605 62.300 0.120 0.000 0.926 28 V CB 1.668 33.561 31.823 0.116 0.000 0.992 28 V HN 0.926 nan 8.190 nan 0.000 0.457 29 D N 2.510 122.987 120.400 0.128 0.000 2.487 29 D HA 0.110 4.745 4.640 -0.009 0.000 0.243 29 D C 1.082 177.444 176.300 0.104 0.000 1.154 29 D CA 0.714 54.791 54.000 0.129 0.000 0.876 29 D CB 1.807 42.711 40.800 0.175 0.000 1.161 29 D HN 0.677 nan 8.370 nan 0.000 0.478 30 A N 4.761 127.644 122.820 0.105 0.000 1.873 30 A HA -0.278 4.036 4.320 -0.009 0.000 0.218 30 A C 2.001 179.651 177.584 0.110 0.000 1.193 30 A CA 1.409 53.501 52.037 0.091 0.000 0.629 30 A CB -0.862 18.192 19.000 0.090 0.000 0.826 30 A HN 0.729 nan 8.150 nan 0.000 0.447 31 F N 0.781 120.746 119.950 0.025 0.000 2.154 31 F HA -0.166 4.356 4.527 -0.009 0.000 0.301 31 F C 1.853 177.675 175.800 0.036 0.000 1.087 31 F CA 2.302 60.311 58.000 0.016 0.000 1.274 31 F CB -0.321 38.692 39.000 0.022 0.000 1.009 31 F HN 0.148 nan 8.300 nan 0.000 0.485 32 K N 0.854 121.115 120.400 -0.231 0.000 2.442 32 K HA -0.060 4.255 4.320 -0.009 0.000 0.198 32 K C 2.012 178.437 176.600 -0.291 0.000 1.042 32 K CA 0.836 56.941 56.287 -0.304 0.000 0.958 32 K CB -0.706 31.816 32.500 0.038 0.000 0.766 32 K HN 0.559 nan 8.250 nan 0.000 0.474 33 L N -0.938 120.166 121.223 -0.198 0.000 2.012 33 L HA -0.092 4.242 4.340 -0.009 0.000 0.210 33 L C 2.001 178.747 176.870 -0.206 0.000 1.073 33 L CA 2.141 56.873 54.840 -0.180 0.000 0.748 33 L CB -0.873 41.149 42.059 -0.060 0.000 0.891 33 L HN 0.268 nan 8.230 nan 0.000 0.431 34 G N -0.811 107.884 108.800 -0.174 0.000 2.418 34 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.217 34 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.217 34 G C 1.040 175.825 174.900 -0.192 0.000 1.158 34 G CA 0.882 45.888 45.100 -0.156 0.000 0.771 34 G HN 0.464 nan 8.290 nan 0.000 0.545 35 D N -0.004 120.243 120.400 -0.255 0.000 2.309 35 D HA -0.041 4.593 4.640 -0.009 0.000 0.212 35 D C 2.509 178.676 176.300 -0.221 0.000 0.968 35 D CA 0.283 54.172 54.000 -0.185 0.000 0.882 35 D CB 0.063 40.766 40.800 -0.162 0.000 0.918 35 D HN 0.277 nan 8.370 nan 0.000 0.503 36 V N -0.113 119.529 119.914 -0.452 0.000 2.374 36 V HA -0.155 3.960 4.120 -0.009 0.000 0.241 36 V C 2.426 178.373 176.094 -0.245 0.000 1.034 36 V CA 0.810 62.707 62.300 -0.672 0.000 1.037 36 V CB -0.310 30.962 31.823 -0.919 0.000 0.682 36 V HN 0.266 nan 8.190 nan 0.000 0.463 37 C N 0.794 120.002 119.300 -0.153 0.000 2.400 37 C HA -0.148 4.306 4.460 -0.009 0.000 0.291 37 C C 3.167 178.152 174.990 -0.010 0.000 1.372 37 C CA 1.464 60.469 59.018 -0.022 0.000 1.800 37 C CB -1.695 26.013 27.740 -0.054 0.000 1.869 37 C HN 0.661 nan 8.230 nan 0.000 0.533 38 R N -1.263 119.215 120.500 -0.037 0.000 2.193 38 R HA -0.037 4.298 4.340 -0.009 0.000 0.213 38 R C 1.371 177.696 176.300 0.041 0.000 1.055 38 R CA 1.560 57.657 56.100 -0.005 0.000 0.995 38 R CB -1.707 28.585 30.300 -0.013 0.000 0.893 38 R HN 0.683 nan 8.270 nan 0.000 0.459 39 C N 0.474 119.809 119.300 0.059 0.000 2.327 39 C HA 0.507 4.961 4.460 -0.009 0.000 0.401 39 C C 0.767 175.818 174.990 0.102 0.000 1.297 39 C CA -0.110 58.971 59.018 0.106 0.000 1.628 39 C CB -2.194 25.647 27.740 0.168 0.000 1.787 39 C HN 0.616 nan 8.230 nan 0.000 0.590 40 L N 0.107 121.391 121.223 0.101 0.000 3.035 40 L HA 0.283 4.618 4.340 -0.009 0.000 0.338 40 L C 1.002 177.936 176.870 0.106 0.000 1.292 40 L CA 0.158 55.072 54.840 0.123 0.000 0.764 40 L CB -0.153 42.033 42.059 0.212 0.000 1.187 40 L HN 0.403 nan 8.230 nan 0.000 0.574 41 G N 1.468 110.313 108.800 0.075 0.000 2.356 41 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.296 41 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.296 41 G C -0.142 174.779 174.900 0.034 0.000 1.022 41 G CA 0.975 46.108 45.100 0.054 0.000 0.961 41 G HN 0.413 nan 8.290 nan 0.000 0.510 42 I N -1.046 119.536 120.570 0.020 0.000 2.934 42 I HA 0.457 4.622 4.170 -0.009 0.000 0.306 42 I C -0.296 175.809 176.117 -0.020 0.000 1.110 42 I CA -1.258 60.032 61.300 -0.018 0.000 1.019 42 I CB 2.215 40.175 38.000 -0.067 0.000 1.227 42 I HN 0.021 nan 8.210 nan 0.000 0.434 43 N N 3.128 121.811 118.700 -0.028 0.000 2.646 43 N HA 0.203 4.938 4.740 -0.009 0.000 0.296 43 N C -2.620 172.868 175.510 -0.037 0.000 1.886 43 N CA -0.683 52.355 53.050 -0.021 0.000 0.855 43 N CB 0.545 39.040 38.487 0.014 0.000 1.336 43 N HN 0.460 nan 8.380 nan 0.000 0.496 44 P HA 0.068 nan 4.420 nan 0.000 0.267 44 P C 0.416 177.662 177.300 -0.091 0.000 1.200 44 P CA 0.167 63.215 63.100 -0.087 0.000 0.772 44 P CB 0.698 32.328 31.700 -0.116 0.000 0.855 45 R N 2.473 122.918 120.500 -0.092 0.000 2.679 45 R HA 0.054 4.389 4.340 -0.009 0.000 0.269 45 R C 1.497 177.680 176.300 -0.194 0.000 1.076 45 R CA 0.462 56.497 56.100 -0.107 0.000 1.160 45 R CB -1.379 28.874 30.300 -0.079 0.000 1.054 45 R HN 0.744 nan 8.270 nan 0.000 0.507 46 N N 0.779 119.338 118.700 -0.234 0.000 2.006 46 N HA -0.185 4.550 4.740 -0.009 0.000 0.196 46 N C 1.981 177.082 175.510 -0.681 0.000 1.057 46 N CA 2.311 55.096 53.050 -0.443 0.000 0.853 46 N CB -0.885 37.420 38.487 -0.304 0.000 1.051 46 N HN 0.891 nan 8.380 nan 0.000 0.423 47 E N 1.361 121.332 120.200 -0.381 0.000 2.108 47 E HA -0.302 4.042 4.350 -0.009 0.000 0.203 47 E C 1.711 178.203 176.600 -0.179 0.000 1.022 47 E CA 1.999 58.267 56.400 -0.219 0.000 0.823 47 E CB -1.457 28.208 29.700 -0.059 0.000 0.744 47 E HN 0.535 nan 8.360 nan 0.000 0.456 48 D N 0.095 120.400 120.400 -0.159 0.000 2.092 48 D HA -0.164 4.471 4.640 -0.009 0.000 0.193 48 D C 2.296 178.540 176.300 -0.093 0.000 0.994 48 D CA 2.816 56.759 54.000 -0.095 0.000 0.828 48 D CB -0.610 40.135 40.800 -0.092 0.000 0.963 48 D HN 0.573 nan 8.370 nan 0.000 0.450 49 V N -1.349 118.447 119.914 -0.197 0.000 2.828 49 V HA -0.193 3.922 4.120 -0.009 0.000 0.260 49 V C 1.936 178.104 176.094 0.123 0.000 1.101 49 V CA 1.366 63.597 62.300 -0.114 0.000 1.123 49 V CB -1.220 30.484 31.823 -0.199 0.000 0.704 49 V HN 0.150 nan 8.190 nan 0.000 0.493 50 F N 0.559 120.509 119.950 0.001 0.000 2.530 50 F HA 0.401 4.922 4.527 -0.009 0.000 0.292 50 F C 2.640 178.452 175.800 0.021 0.000 1.109 50 F CA 0.315 58.328 58.000 0.021 0.000 1.450 50 F CB -0.160 38.870 39.000 0.049 0.000 1.114 50 F HN 0.259 nan 8.300 nan 0.000 0.560 51 A N 0.291 123.226 122.820 0.191 0.000 2.225 51 A HA -0.019 4.296 4.320 -0.009 0.000 0.215 51 A C 0.843 178.477 177.584 0.083 0.000 1.164 51 A CA 1.022 53.124 52.037 0.108 0.000 0.710 51 A CB -0.769 18.265 19.000 0.056 0.000 0.780 51 A HN 0.138 nan 8.150 nan 0.000 0.473 52 V N -1.510 118.462 119.914 0.096 0.000 2.468 52 V HA 0.581 4.696 4.120 -0.009 0.000 0.256 52 V C 0.862 177.006 176.094 0.083 0.000 0.998 52 V CA -0.296 62.045 62.300 0.068 0.000 1.114 52 V CB -0.918 30.929 31.823 0.040 0.000 1.378 52 V HN 1.094 nan 8.190 nan 0.000 0.573 53 G N 1.464 110.317 108.800 0.088 0.000 2.523 53 G HA2 0.266 4.221 3.960 -0.009 0.000 0.271 53 G HA3 0.266 4.221 3.960 -0.009 0.000 0.271 53 G C 0.673 175.635 174.900 0.104 0.000 1.146 53 G CA 0.119 45.264 45.100 0.076 0.000 0.961 53 G HN 2.393 nan 8.290 nan 0.000 0.549 54 G N -2.191 106.666 108.800 0.095 0.000 2.801 54 G HA2 0.454 4.409 3.960 -0.009 0.000 0.686 54 G HA3 0.454 4.409 3.960 -0.009 0.000 0.686 54 G C 0.475 175.388 174.900 0.020 0.000 1.507 54 G CA 1.099 46.272 45.100 0.121 0.000 0.980 54 G HN 3.065 nan 8.290 nan 0.000 0.589 55 T N -2.330 112.248 114.554 0.039 0.000 2.598 55 T HA 0.772 5.117 4.350 -0.009 0.000 0.289 55 T C 0.676 175.354 174.700 -0.037 0.000 1.056 55 T CA 0.502 62.599 62.100 -0.005 0.000 1.088 55 T CB 1.599 70.516 68.868 0.082 0.000 1.519 55 T HN 0.911 nan 8.240 nan 0.000 0.488 56 H N 0.101 119.123 119.070 -0.081 0.000 2.162 56 H HA 0.549 5.099 4.556 -0.009 0.000 0.228 56 H C 1.004 176.003 175.328 -0.548 0.000 0.941 56 H CA 0.747 56.592 56.048 -0.338 0.000 1.213 56 H CB -0.584 29.009 29.762 -0.280 0.000 1.318 56 H HN 0.848 nan 8.280 nan 0.000 0.496 57 K N 2.161 122.489 120.400 -0.120 0.000 2.322 57 K HA 0.278 4.593 4.320 -0.009 0.000 0.283 57 K C 0.010 176.603 176.600 -0.011 0.000 1.042 57 K CA -0.267 55.949 56.287 -0.119 0.000 0.958 57 K CB -0.835 31.625 32.500 -0.068 0.000 0.984 57 K HN 0.279 nan 8.250 nan 0.000 0.473 58 M N 2.766 122.388 119.600 0.036 0.000 2.628 58 M HA 0.232 4.706 4.480 -0.009 0.000 0.326 58 M C 0.735 177.082 176.300 0.078 0.000 1.613 58 M CA 1.194 56.569 55.300 0.126 0.000 1.387 58 M CB -0.034 32.665 32.600 0.165 0.000 1.761 58 M HN 1.000 nan 8.290 nan 0.000 0.459 59 G N 2.383 111.227 108.800 0.074 0.000 2.812 59 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.232 59 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.232 59 G C -0.110 174.814 174.900 0.039 0.000 2.283 59 G CA -0.675 44.455 45.100 0.051 0.000 0.929 59 G HN 0.646 nan 8.290 nan 0.000 0.471 60 E N -0.692 119.537 120.200 0.049 0.000 2.713 60 E HA 0.410 4.755 4.350 -0.009 0.000 0.201 60 E C 1.001 177.623 176.600 0.037 0.000 0.935 60 E CA 1.216 57.638 56.400 0.036 0.000 1.273 60 E CB 0.524 30.247 29.700 0.039 0.000 1.221 60 E HN 1.018 nan 8.360 nan 0.000 0.547 61 K N 0.900 121.330 120.400 0.050 0.000 2.546 61 K HA 0.624 4.939 4.320 -0.009 0.000 0.264 61 K C -0.888 175.747 176.600 0.058 0.000 0.937 61 K CA -0.671 55.644 56.287 0.047 0.000 0.833 61 K CB 1.814 34.339 32.500 0.040 0.000 1.378 61 K HN -0.010 nan 8.250 nan 0.000 0.432 62 S N 2.314 118.045 115.700 0.051 0.000 2.449 62 S HA 0.691 5.156 4.470 -0.009 0.000 0.310 62 S C -0.426 174.204 174.600 0.050 0.000 1.096 62 S CA -0.813 57.421 58.200 0.057 0.000 1.095 62 S CB 0.466 63.697 63.200 0.052 0.000 1.007 62 S HN 0.499 nan 8.310 nan 0.000 0.474 63 L N 5.221 126.475 121.223 0.052 0.000 2.343 63 L HA 0.574 4.909 4.340 -0.009 0.000 0.275 63 L C -1.829 175.067 176.870 0.043 0.000 1.056 63 L CA -1.930 52.936 54.840 0.043 0.000 0.804 63 L CB 0.622 42.704 42.059 0.039 0.000 1.203 63 L HN 0.383 nan 8.230 nan 0.000 0.440 64 P HA 0.360 nan 4.420 nan 0.000 0.348 64 P C 0.800 178.118 177.300 0.030 0.000 1.286 64 P CA -0.076 63.044 63.100 0.034 0.000 0.781 64 P CB 0.781 32.497 31.700 0.028 0.000 1.688 65 F N -0.106 119.858 119.950 0.024 0.000 2.298 65 F HA 0.025 4.546 4.527 -0.009 0.000 0.282 65 F C 2.193 178.001 175.800 0.013 0.000 1.045 65 F CA 0.995 59.006 58.000 0.018 0.000 1.280 65 F CB -1.771 37.237 39.000 0.014 0.000 1.114 65 F HN 0.345 nan 8.300 nan 0.000 0.546 66 E N 1.470 121.678 120.200 0.013 0.000 2.492 66 E HA -0.087 4.257 4.350 -0.009 0.000 0.204 66 E C 1.067 177.677 176.600 0.017 0.000 1.073 66 E CA 1.625 58.032 56.400 0.012 0.000 0.887 66 E CB -0.933 28.773 29.700 0.012 0.000 0.813 66 E HN 0.724 nan 8.360 nan 0.000 0.562 67 E N 0.085 120.297 120.200 0.020 0.000 2.391 67 E HA 0.238 4.583 4.350 -0.009 0.000 0.206 67 E C 1.969 178.587 176.600 0.029 0.000 0.851 67 E CA 0.410 56.825 56.400 0.025 0.000 1.059 67 E CB -1.078 28.638 29.700 0.026 0.000 1.065 67 E HN 0.370 nan 8.360 nan 0.000 0.512 68 F N 1.268 121.234 119.950 0.026 0.000 2.134 68 F HA 0.204 4.726 4.527 -0.009 0.000 0.299 68 F C 2.570 178.393 175.800 0.039 0.000 1.097 68 F CA 1.827 59.844 58.000 0.028 0.000 1.264 68 F CB -0.869 38.142 39.000 0.018 0.000 1.001 68 F HN 0.338 nan 8.300 nan 0.000 0.479 69 L N 0.928 122.166 121.223 0.024 0.000 1.976 69 L HA -0.078 4.256 4.340 -0.009 0.000 0.209 69 L C -0.153 176.760 176.870 0.072 0.000 1.071 69 L CA 2.346 57.201 54.840 0.025 0.000 0.746 69 L CB -1.649 40.403 42.059 -0.011 0.000 0.890 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 P HA -0.210 nan 4.420 nan 0.000 0.219 70 P C 1.147 178.490 177.300 0.071 0.000 1.144 70 P CA 1.802 64.937 63.100 0.058 0.000 0.806 70 P CB -0.217 31.506 31.700 0.039 0.000 0.771 71 A N -1.812 121.055 122.820 0.078 0.000 1.930 71 A HA -0.174 4.141 4.320 -0.009 0.000 0.215 71 A C 2.181 179.819 177.584 0.090 0.000 1.176 71 A CA 0.966 53.045 52.037 0.070 0.000 0.632 71 A CB -1.715 17.320 19.000 0.060 0.000 0.819 71 A HN 0.173 nan 8.150 nan 0.000 0.445 72 Y N 0.808 121.100 120.300 -0.014 0.000 2.274 72 Y HA -0.207 4.338 4.550 -0.008 0.000 0.290 72 Y C 2.204 178.097 175.900 -0.011 0.000 1.145 72 Y CA 2.056 60.145 58.100 -0.019 0.000 1.203 72 Y CB -0.080 38.367 38.460 -0.021 0.000 0.984 72 Y HN 0.434 nan 8.280 nan 0.000 0.533 73 E N 0.004 120.323 120.200 0.198 0.000 2.273 73 E HA -0.129 4.215 4.350 -0.009 0.000 0.198 73 E C 2.079 178.695 176.600 0.027 0.000 1.002 73 E CA 1.540 58.010 56.400 0.117 0.000 0.828 73 E CB -0.562 29.190 29.700 0.088 0.000 0.747 73 E HN 0.574 nan 8.360 nan 0.000 0.491 74 G N -0.203 108.595 108.800 -0.004 0.000 2.599 74 G HA2 0.013 3.968 3.960 -0.009 0.000 0.210 74 G HA3 0.013 3.968 3.960 -0.009 0.000 0.210 74 G C 1.240 176.090 174.900 -0.083 0.000 1.177 74 G CA 0.334 45.417 45.100 -0.029 0.000 0.835 74 G HN 0.420 nan 8.290 nan 0.000 0.575 75 L N 1.755 122.903 121.223 -0.124 0.000 3.301 75 L HA 0.629 4.963 4.340 -0.009 0.000 0.269 75 L C 1.832 178.534 176.870 -0.279 0.000 1.240 75 L CA 1.601 56.335 54.840 -0.177 0.000 1.038 75 L CB -1.866 40.085 42.059 -0.179 0.000 1.406 75 L HN 0.661 nan 8.230 nan 0.000 0.409 76 M N -3.719 115.748 119.600 -0.221 0.000 2.211 76 M HA 0.389 4.864 4.480 -0.009 0.000 0.338 76 M C 0.985 177.225 176.300 -0.100 0.000 0.893 76 M CA 0.773 55.946 55.300 -0.211 0.000 1.096 76 M CB 0.052 32.524 32.600 -0.213 0.000 1.923 76 M HN 0.196 nan 8.290 nan 0.000 0.656 77 D N 1.044 121.400 120.400 -0.073 0.000 2.501 77 D HA 0.451 5.086 4.640 -0.009 0.000 0.226 77 D C -0.123 176.152 176.300 -0.043 0.000 1.198 77 D CA -0.160 53.814 54.000 -0.043 0.000 0.830 77 D CB 0.025 40.810 40.800 -0.026 0.000 1.014 77 D HN 0.487 nan 8.370 nan 0.000 0.496 78 C N 0.434 119.700 119.300 -0.057 0.000 2.435 78 C HA 0.600 5.055 4.460 -0.009 0.000 0.333 78 C C 0.454 175.418 174.990 -0.045 0.000 1.202 78 C CA -0.643 58.347 59.018 -0.048 0.000 1.830 78 C CB 0.922 28.629 27.740 -0.055 0.000 2.326 78 C HN 0.608 nan 8.230 nan 0.000 0.507 79 E N 2.021 122.202 120.200 -0.033 0.000 2.765 79 E HA 0.281 4.626 4.350 -0.009 0.000 0.256 79 E C 0.014 176.602 176.600 -0.020 0.000 0.935 79 E CA 0.843 57.227 56.400 -0.026 0.000 0.954 79 E CB 0.451 30.139 29.700 -0.020 0.000 0.908 79 E HN 0.811 nan 8.360 nan 0.000 0.500 80 Q N 2.672 122.458 119.800 -0.025 0.000 2.342 80 Q HA 0.505 4.840 4.340 -0.009 0.000 0.267 80 Q C 0.101 176.064 176.000 -0.061 0.000 1.038 80 Q CA -0.316 55.478 55.803 -0.014 0.000 0.832 80 Q CB 1.811 30.540 28.738 -0.015 0.000 1.323 80 Q HN 0.726 nan 8.270 nan 0.000 0.448 81 G N 1.943 110.696 108.800 -0.078 0.000 2.365 81 G HA2 0.446 4.401 3.960 -0.009 0.000 0.293 81 G HA3 0.446 4.401 3.960 -0.009 0.000 0.293 81 G C 0.634 175.165 174.900 -0.615 0.000 1.128 81 G CA 0.497 45.336 45.100 -0.435 0.000 0.971 81 G HN 1.121 nan 8.290 nan 0.000 0.422 82 T N 0.646 114.958 114.554 -0.404 0.000 2.802 82 T HA 0.059 4.404 4.350 -0.009 0.000 0.305 82 T C 1.288 175.817 174.700 -0.284 0.000 1.053 82 T CA -0.366 61.592 62.100 -0.237 0.000 1.058 82 T CB 0.597 69.392 68.868 -0.122 0.000 0.988 82 T HN 0.353 nan 8.240 nan 0.000 0.539 83 F N 1.861 121.694 119.950 -0.195 0.000 2.192 83 F HA -0.005 4.518 4.527 -0.007 0.000 0.301 83 F C 2.339 178.096 175.800 -0.071 0.000 1.079 83 F CA 1.334 59.274 58.000 -0.100 0.000 1.303 83 F CB -1.177 37.797 39.000 -0.044 0.000 1.024 83 F HN 0.811 nan 8.300 nan 0.000 0.494 84 A N 0.511 123.229 122.820 -0.170 0.000 1.827 84 A HA -0.222 4.093 4.320 -0.009 0.000 0.215 84 A C 2.165 179.629 177.584 -0.201 0.000 1.212 84 A CA 1.876 53.788 52.037 -0.208 0.000 0.624 84 A CB -1.407 17.544 19.000 -0.082 0.000 0.853 84 A HN 0.440 nan 8.150 nan 0.000 0.450 85 D N -1.078 119.217 120.400 -0.174 0.000 2.412 85 D HA -0.261 4.374 4.640 -0.009 0.000 0.191 85 D C 1.823 178.117 176.300 -0.010 0.000 1.019 85 D CA 2.412 56.340 54.000 -0.122 0.000 0.866 85 D CB -0.609 40.071 40.800 -0.199 0.000 0.966 85 D HN 0.540 nan 8.370 nan 0.000 0.459 86 Y N 0.257 120.541 120.300 -0.027 0.000 2.081 86 Y HA -0.174 4.370 4.550 -0.010 0.000 0.280 86 Y C 2.587 178.520 175.900 0.055 0.000 1.163 86 Y CA 0.567 58.693 58.100 0.043 0.000 1.135 86 Y CB -0.868 37.632 38.460 0.066 0.000 0.970 86 Y HN 0.014 nan 8.280 nan 0.000 0.498 87 M N -0.118 119.479 119.600 -0.006 0.000 2.082 87 M HA -0.230 4.245 4.480 -0.009 0.000 0.258 87 M C 2.256 178.599 176.300 0.071 0.000 1.069 87 M CA 1.858 57.117 55.300 -0.069 0.000 1.102 87 M CB -1.167 31.144 32.600 -0.482 0.000 1.336 87 M HN 0.257 nan 8.290 nan 0.000 0.404 88 E N 0.184 120.391 120.200 0.010 0.000 2.085 88 E HA -0.111 4.233 4.350 -0.009 0.000 0.194 88 E C 1.781 178.419 176.600 0.064 0.000 0.994 88 E CA 1.861 58.283 56.400 0.037 0.000 0.801 88 E CB -0.234 29.470 29.700 0.008 0.000 0.743 88 E HN 0.393 nan 8.360 nan 0.000 0.453 89 A N 0.044 122.901 122.820 0.062 0.000 1.824 89 A HA -0.136 4.179 4.320 -0.009 0.000 0.215 89 A C 2.149 179.659 177.584 -0.122 0.000 1.209 89 A CA 1.576 53.606 52.037 -0.012 0.000 0.614 89 A CB -1.429 17.555 19.000 -0.026 0.000 0.852 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 F N 0.433 120.233 119.950 -0.249 0.000 2.079 90 F HA -0.336 4.187 4.527 -0.006 0.000 0.296 90 F C 2.401 177.985 175.800 -0.359 0.000 1.084 90 F CA 2.484 60.199 58.000 -0.475 0.000 1.236 90 F CB -0.206 38.533 39.000 -0.435 0.000 0.984 90 F HN 0.266 nan 8.300 nan 0.000 0.488 91 K N -0.083 120.375 120.400 0.096 0.000 2.089 91 K HA -0.258 4.057 4.320 -0.009 0.000 0.210 91 K C 1.737 178.418 176.600 0.136 0.000 1.048 91 K CA 1.866 58.243 56.287 0.151 0.000 0.926 91 K CB -0.548 32.052 32.500 0.167 0.000 0.714 91 K HN 0.409 nan 8.250 nan 0.000 0.448 92 T N -1.608 113.044 114.554 0.163 0.000 3.541 92 T HA -0.063 4.282 4.350 -0.009 0.000 0.255 92 T C 0.643 175.602 174.700 0.432 0.000 1.158 92 T CA 0.418 62.663 62.100 0.243 0.000 1.000 92 T CB -0.260 68.751 68.868 0.239 0.000 1.008 92 T HN 0.134 nan 8.240 nan 0.000 0.568 93 F N -0.315 119.569 119.950 -0.110 0.000 2.925 93 F HA 0.416 4.941 4.527 -0.003 0.000 0.355 93 F C 0.510 176.266 175.800 -0.073 0.000 1.073 93 F CA -1.572 56.355 58.000 -0.121 0.000 1.127 93 F CB 0.437 39.308 39.000 -0.215 0.000 1.123 93 F HN 0.241 nan 8.300 nan 0.000 0.551 94 D N 1.111 121.597 120.400 0.144 0.000 2.359 94 D HA 0.241 4.876 4.640 -0.009 0.000 0.230 94 D C 0.994 177.367 176.300 0.120 0.000 1.118 94 D CA 0.118 54.209 54.000 0.152 0.000 0.844 94 D CB 1.174 42.120 40.800 0.242 0.000 1.059 94 D HN 0.174 nan 8.370 nan 0.000 0.493 95 R N 2.334 122.892 120.500 0.096 0.000 2.074 95 R HA 0.005 4.339 4.340 -0.009 0.000 0.218 95 R C 1.860 178.206 176.300 0.078 0.000 1.137 95 R CA 0.014 56.154 56.100 0.066 0.000 0.998 95 R CB 0.250 30.572 30.300 0.037 0.000 0.895 95 R HN 0.424 nan 8.270 nan 0.000 0.442 96 E N -0.339 119.919 120.200 0.097 0.000 2.019 96 E HA -0.205 4.140 4.350 -0.009 0.000 0.208 96 E C 1.423 178.082 176.600 0.099 0.000 1.030 96 E CA 2.140 58.600 56.400 0.100 0.000 0.856 96 E CB -0.175 29.605 29.700 0.133 0.000 0.781 96 E HN 0.563 nan 8.360 nan 0.000 0.471 97 G N -0.944 107.930 108.800 0.122 0.000 3.709 97 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.196 97 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.196 97 G C 1.124 176.071 174.900 0.079 0.000 1.177 97 G CA 0.361 45.519 45.100 0.097 0.000 0.906 97 G HN 0.168 nan 8.290 nan 0.000 0.416 98 Q N 0.412 120.271 119.800 0.098 0.000 2.290 98 Q HA 0.212 4.546 4.340 -0.009 0.000 0.211 98 Q C 1.907 177.806 176.000 -0.168 0.000 0.991 98 Q CA 2.742 58.569 55.803 0.039 0.000 0.893 98 Q CB -0.426 28.461 28.738 0.248 0.000 0.913 98 Q HN 1.912 nan 8.270 nan 0.000 0.428 99 G N -1.875 106.887 108.800 -0.064 0.000 2.167 99 G HA2 -0.204 3.751 3.960 -0.009 0.000 0.194 99 G HA3 -0.204 3.751 3.960 -0.009 0.000 0.194 99 G C -0.562 174.200 174.900 -0.230 0.000 1.027 99 G CA -0.513 44.495 45.100 -0.154 0.000 0.717 99 G HN 0.150 nan 8.290 nan 0.000 0.501 100 F N -0.333 119.777 119.950 0.267 0.000 2.450 100 F HA 0.782 5.303 4.527 -0.010 0.000 0.332 100 F C 0.766 176.774 175.800 0.347 0.000 1.093 100 F CA -0.210 57.946 58.000 0.260 0.000 1.003 100 F CB 1.725 40.802 39.000 0.129 0.000 1.151 100 F HN 0.356 nan 8.300 nan 0.000 0.474 101 I N 1.002 121.896 120.570 0.540 0.000 2.433 101 I HA 0.634 4.798 4.170 -0.009 0.000 0.292 101 I C 0.222 176.471 176.117 0.220 0.000 1.001 101 I CA -1.022 60.468 61.300 0.318 0.000 1.119 101 I CB 0.976 39.132 38.000 0.259 0.000 1.289 101 I HN 0.584 nan 8.210 nan 0.000 0.438 102 S N 3.537 119.324 115.700 0.146 0.000 2.576 102 S HA 0.394 4.859 4.470 -0.009 0.000 0.272 102 S C 1.703 176.342 174.600 0.065 0.000 1.352 102 S CA 0.263 58.514 58.200 0.085 0.000 1.021 102 S CB 1.175 64.405 63.200 0.050 0.000 0.887 102 S HN 1.448 nan 8.310 nan 0.000 0.542 103 G N 1.826 110.648 108.800 0.038 0.000 2.701 103 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.215 103 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.215 103 G C 1.619 176.534 174.900 0.024 0.000 1.297 103 G CA 0.923 46.037 45.100 0.023 0.000 0.807 103 G HN 0.866 nan 8.290 nan 0.000 0.608 104 A N 0.663 123.494 122.820 0.018 0.000 1.929 104 A HA -0.292 4.023 4.320 -0.009 0.000 0.221 104 A C 2.200 179.818 177.584 0.056 0.000 1.211 104 A CA 2.692 54.744 52.037 0.025 0.000 0.657 104 A CB -0.884 18.115 19.000 -0.001 0.000 0.827 104 A HN 0.635 nan 8.150 nan 0.000 0.462 105 E N -0.901 119.324 120.200 0.042 0.000 2.086 105 E HA -0.259 4.086 4.350 -0.009 0.000 0.200 105 E C 1.887 178.561 176.600 0.123 0.000 1.012 105 E CA 1.644 58.099 56.400 0.090 0.000 0.812 105 E CB -0.268 29.483 29.700 0.084 0.000 0.743 105 E HN 0.481 nan 8.360 nan 0.000 0.453 106 L N 1.367 122.627 121.223 0.062 0.000 1.970 106 L HA -0.172 4.162 4.340 -0.009 0.000 0.212 106 L C 2.494 179.372 176.870 0.014 0.000 1.071 106 L CA 2.136 56.984 54.840 0.015 0.000 0.751 106 L CB -0.632 41.398 42.059 -0.048 0.000 0.889 106 L HN 0.030 nan 8.230 nan 0.000 0.432 107 R N -2.173 118.343 120.500 0.027 0.000 2.293 107 R HA -0.203 4.132 4.340 -0.009 0.000 0.219 107 R C 2.199 178.536 176.300 0.061 0.000 1.091 107 R CA 1.253 57.371 56.100 0.030 0.000 1.004 107 R CB -0.219 30.099 30.300 0.030 0.000 0.865 107 R HN 0.688 nan 8.270 nan 0.000 0.469 108 H N -1.268 117.797 119.070 -0.008 0.000 2.320 108 H HA 0.035 4.585 4.556 -0.011 0.000 0.309 108 H C 1.643 176.971 175.328 0.000 0.000 1.057 108 H CA 1.704 57.754 56.048 0.003 0.000 1.374 108 H CB 0.013 29.786 29.762 0.018 0.000 1.421 108 H HN -0.016 nan 8.280 nan 0.000 0.532 109 V N 0.692 120.635 119.914 0.050 0.000 2.490 109 V HA -0.176 3.938 4.120 -0.009 0.000 0.250 109 V C 2.188 178.196 176.094 -0.143 0.000 1.061 109 V CA 1.227 63.485 62.300 -0.071 0.000 1.064 109 V CB -0.603 31.116 31.823 -0.173 0.000 0.670 109 V HN 0.301 nan 8.190 nan 0.000 0.461 110 L N -0.133 121.031 121.223 -0.098 0.000 2.362 110 L HA -0.048 4.286 4.340 -0.009 0.000 0.219 110 L C 2.095 178.922 176.870 -0.070 0.000 1.134 110 L CA 1.928 56.726 54.840 -0.069 0.000 0.807 110 L CB -0.999 41.047 42.059 -0.021 0.000 0.927 110 L HN 0.401 nan 8.230 nan 0.000 0.447 111 T N -2.248 112.243 114.554 -0.105 0.000 3.238 111 T HA 0.240 4.584 4.350 -0.009 0.000 0.242 111 T C 1.792 176.397 174.700 -0.157 0.000 0.980 111 T CA 0.402 62.441 62.100 -0.102 0.000 1.235 111 T CB -0.356 68.466 68.868 -0.076 0.000 1.069 111 T HN 0.166 nan 8.240 nan 0.000 0.407 112 A N 1.894 124.531 122.820 -0.305 0.000 1.885 112 A HA -0.011 4.303 4.320 -0.009 0.000 0.215 112 A C 1.273 178.737 177.584 -0.198 0.000 1.255 112 A CA 1.247 53.069 52.037 -0.360 0.000 0.692 112 A CB -1.283 17.163 19.000 -0.925 0.000 0.842 112 A HN 0.435 nan 8.150 nan 0.000 0.465 113 L N -2.321 118.791 121.223 -0.185 0.000 2.456 113 L HA 0.418 4.753 4.340 -0.009 0.000 0.246 113 L C 1.826 178.657 176.870 -0.065 0.000 1.238 113 L CA 0.676 55.475 54.840 -0.069 0.000 0.826 113 L CB -0.036 42.033 42.059 0.016 0.000 1.150 113 L HN 0.971 nan 8.230 nan 0.000 0.514 114 G N 0.725 109.503 108.800 -0.037 0.000 2.793 114 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.334 114 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.334 114 G C -0.104 174.777 174.900 -0.032 0.000 1.186 114 G CA 0.544 45.622 45.100 -0.038 0.000 0.960 114 G HN 0.645 nan 8.290 nan 0.000 0.562 115 E N 1.550 121.727 120.200 -0.038 0.000 2.649 115 E HA 0.296 4.641 4.350 -0.009 0.000 0.310 115 E C 0.035 176.620 176.600 -0.025 0.000 1.036 115 E CA -0.467 55.920 56.400 -0.022 0.000 0.772 115 E CB 0.963 30.654 29.700 -0.014 0.000 1.513 115 E HN 0.920 nan 8.360 nan 0.000 0.384 116 R N 1.160 121.639 120.500 -0.033 0.000 2.505 116 R HA -0.052 4.282 4.340 -0.009 0.000 0.274 116 R C 0.864 177.159 176.300 -0.007 0.000 0.955 116 R CA 0.429 56.509 56.100 -0.033 0.000 1.109 116 R CB -0.086 30.194 30.300 -0.033 0.000 0.890 116 R HN 0.401 nan 8.270 nan 0.000 0.415 117 L N -0.909 120.313 121.223 -0.001 0.000 2.590 117 L HA 0.481 4.815 4.340 -0.009 0.000 0.181 117 L C -0.079 176.807 176.870 0.027 0.000 1.134 117 L CA -0.062 54.790 54.840 0.020 0.000 0.850 117 L CB 0.068 42.139 42.059 0.020 0.000 1.172 117 L HN 0.571 nan 8.230 nan 0.000 0.498 118 S N 0.067 115.780 115.700 0.022 0.000 2.570 118 S HA 0.208 4.672 4.470 -0.009 0.000 0.286 118 S C -0.528 174.085 174.600 0.021 0.000 1.143 118 S CA -0.632 57.583 58.200 0.025 0.000 0.921 118 S CB 1.699 64.921 63.200 0.036 0.000 1.108 118 S HN 0.235 nan 8.310 nan 0.000 0.456 119 D N 1.937 122.347 120.400 0.018 0.000 2.133 119 D HA -0.178 4.456 4.640 -0.009 0.000 0.192 119 D C 1.673 177.986 176.300 0.021 0.000 1.001 119 D CA 1.621 55.631 54.000 0.017 0.000 0.844 119 D CB 0.190 40.999 40.800 0.016 0.000 0.944 119 D HN 0.577 nan 8.370 nan 0.000 0.447 120 E N 1.233 121.446 120.200 0.022 0.000 2.005 120 E HA -0.172 4.173 4.350 -0.009 0.000 0.198 120 E C 1.746 178.362 176.600 0.026 0.000 1.010 120 E CA 0.826 57.240 56.400 0.023 0.000 0.825 120 E CB -0.657 29.058 29.700 0.024 0.000 0.769 120 E HN 0.303 nan 8.360 nan 0.000 0.456 121 D N 0.981 121.398 120.400 0.029 0.000 2.421 121 D HA -0.195 4.440 4.640 -0.009 0.000 0.195 121 D C 2.188 178.511 176.300 0.037 0.000 1.022 121 D CA 1.690 55.709 54.000 0.032 0.000 0.871 121 D CB -0.758 40.062 40.800 0.033 0.000 1.026 121 D HN -0.015 nan 8.370 nan 0.000 0.462 122 V N 1.540 121.476 119.914 0.037 0.000 2.313 122 V HA -0.263 3.851 4.120 -0.009 0.000 0.253 122 V C 1.897 178.018 176.094 0.044 0.000 1.070 122 V CA 2.124 64.450 62.300 0.044 0.000 1.057 122 V CB -0.433 31.406 31.823 0.028 0.000 0.653 122 V HN 0.204 nan 8.190 nan 0.000 0.450 123 D N -1.091 119.329 120.400 0.033 0.000 2.310 123 D HA -0.125 4.509 4.640 -0.009 0.000 0.212 123 D C 2.185 178.506 176.300 0.035 0.000 0.965 123 D CA 0.732 54.751 54.000 0.031 0.000 0.879 123 D CB 0.067 40.881 40.800 0.024 0.000 0.921 123 D HN 0.455 nan 8.370 nan 0.000 0.510 124 E N 0.460 120.682 120.200 0.036 0.000 2.166 124 E HA -0.036 4.309 4.350 -0.009 0.000 0.192 124 E C 2.052 178.677 176.600 0.043 0.000 0.967 124 E CA -0.124 56.295 56.400 0.032 0.000 0.840 124 E CB 0.040 29.754 29.700 0.023 0.000 0.795 124 E HN 0.177 nan 8.360 nan 0.000 0.470 125 I N 1.157 121.765 120.570 0.063 0.000 2.454 125 I HA -0.203 3.961 4.170 -0.009 0.000 0.254 125 I C 1.927 178.131 176.117 0.145 0.000 1.156 125 I CA 0.903 62.260 61.300 0.095 0.000 1.433 125 I CB -0.021 38.065 38.000 0.144 0.000 1.082 125 I HN 0.045 nan 8.210 nan 0.000 0.432 126 I N 0.155 120.801 120.570 0.127 0.000 2.368 126 I HA -0.123 4.042 4.170 -0.009 0.000 0.238 126 I C 2.657 178.825 176.117 0.085 0.000 1.076 126 I CA 1.084 62.463 61.300 0.131 0.000 1.397 126 I CB -1.047 36.999 38.000 0.077 0.000 1.141 126 I HN 0.020 nan 8.210 nan 0.000 0.430 127 K N 0.911 121.344 120.400 0.055 0.000 2.366 127 K HA -0.205 4.109 4.320 -0.009 0.000 0.202 127 K C 1.769 178.389 176.600 0.032 0.000 1.045 127 K CA 1.896 58.206 56.287 0.038 0.000 0.934 127 K CB -1.073 31.443 32.500 0.028 0.000 0.746 127 K HN 0.289 nan 8.250 nan 0.000 0.470 128 L N 0.242 121.487 121.223 0.036 0.000 2.255 128 L HA 0.132 4.466 4.340 -0.009 0.000 0.196 128 L C 2.431 179.307 176.870 0.011 0.000 1.202 128 L CA 2.494 57.342 54.840 0.013 0.000 0.819 128 L CB -0.569 41.487 42.059 -0.004 0.000 1.006 128 L HN 0.418 nan 8.230 nan 0.000 0.480 129 T N -1.775 112.785 114.554 0.010 0.000 3.440 129 T HA -0.099 4.246 4.350 -0.009 0.000 0.260 129 T C 0.477 175.201 174.700 0.040 0.000 1.188 129 T CA 0.449 62.544 62.100 -0.009 0.000 1.020 129 T CB -1.420 67.407 68.868 -0.069 0.000 0.963 129 T HN 0.541 nan 8.240 nan 0.000 0.556 130 D N 0.484 120.917 120.400 0.055 0.000 3.003 130 D HA -0.157 4.478 4.640 -0.009 0.000 0.223 130 D C -0.584 175.772 176.300 0.093 0.000 1.204 130 D CA 0.344 54.381 54.000 0.062 0.000 0.828 130 D CB -0.864 39.957 40.800 0.036 0.000 0.918 130 D HN 0.607 nan 8.370 nan 0.000 0.401 131 L N 2.747 124.047 121.223 0.128 0.000 2.305 131 L HA 0.367 4.702 4.340 -0.009 0.000 0.284 131 L C -0.615 176.305 176.870 0.083 0.000 1.013 131 L CA -0.334 54.595 54.840 0.147 0.000 0.819 131 L CB 1.649 43.854 42.059 0.244 0.000 1.227 131 L HN -0.004 nan 8.230 nan 0.000 0.417 132 Q N 3.747 123.588 119.800 0.070 0.000 2.282 132 Q HA 0.398 4.732 4.340 -0.009 0.000 0.260 132 Q C -0.909 175.117 176.000 0.043 0.000 0.964 132 Q CA -0.481 55.350 55.803 0.046 0.000 0.880 132 Q CB 2.158 30.919 28.738 0.039 0.000 1.286 132 Q HN 0.679 nan 8.270 nan 0.000 0.445 133 E N 1.958 122.174 120.200 0.027 0.000 2.331 133 E HA 0.029 4.373 4.350 -0.009 0.000 0.272 133 E C 0.140 176.743 176.600 0.004 0.000 1.036 133 E CA -0.449 55.962 56.400 0.018 0.000 0.864 133 E CB 0.883 30.587 29.700 0.007 0.000 1.035 133 E HN 0.518 nan 8.360 nan 0.000 0.408 134 D N 2.537 122.927 120.400 -0.016 0.000 2.223 134 D HA -0.127 4.507 4.640 -0.009 0.000 0.250 134 D C 0.836 177.112 176.300 -0.041 0.000 1.287 134 D CA 0.097 54.071 54.000 -0.044 0.000 0.977 134 D CB 0.564 41.292 40.800 -0.120 0.000 1.177 134 D HN 0.366 nan 8.370 nan 0.000 0.536 135 L N -0.784 120.409 121.223 -0.050 0.000 2.591 135 L HA 0.116 4.450 4.340 -0.009 0.000 0.228 135 L C 2.068 178.911 176.870 -0.044 0.000 1.133 135 L CA 0.211 55.028 54.840 -0.038 0.000 0.880 135 L CB -0.292 41.748 42.059 -0.032 0.000 1.033 135 L HN 0.351 nan 8.230 nan 0.000 0.450 136 E N 0.408 120.570 120.200 -0.064 0.000 2.110 136 E HA 0.262 4.607 4.350 -0.009 0.000 0.194 136 E C 0.939 177.511 176.600 -0.047 0.000 0.944 136 E CA 0.622 56.985 56.400 -0.061 0.000 0.899 136 E CB 0.317 29.962 29.700 -0.090 0.000 0.907 136 E HN 0.240 nan 8.360 nan 0.000 0.473 137 G N 2.071 110.838 108.800 -0.054 0.000 3.643 137 G HA2 0.017 3.972 3.960 -0.009 0.000 0.232 137 G HA3 0.017 3.972 3.960 -0.009 0.000 0.232 137 G C -1.241 173.649 174.900 -0.018 0.000 3.381 137 G CA -0.518 44.566 45.100 -0.028 0.000 0.783 137 G HN 0.192 nan 8.290 nan 0.000 0.357 138 N N -0.925 117.758 118.700 -0.028 0.000 2.504 138 N HA 0.605 5.339 4.740 -0.009 0.000 0.268 138 N C -1.006 174.551 175.510 0.078 0.000 1.184 138 N CA -0.496 52.569 53.050 0.025 0.000 0.875 138 N CB 2.411 40.888 38.487 -0.016 0.000 1.630 138 N HN 0.806 nan 8.380 nan 0.000 0.486 139 V N -2.027 118.011 119.914 0.206 0.000 2.656 139 V HA 0.569 4.684 4.120 -0.009 0.000 0.307 139 V C 0.080 176.410 176.094 0.393 0.000 1.051 139 V CA -0.983 61.469 62.300 0.253 0.000 0.893 139 V CB 1.792 33.680 31.823 0.108 0.000 0.999 139 V HN 0.750 nan 8.190 nan 0.000 0.426 140 K N 3.213 123.830 120.400 0.362 0.000 2.278 140 K HA 0.234 4.549 4.320 -0.009 0.000 0.289 140 K C 0.915 177.487 176.600 -0.047 0.000 1.080 140 K CA -0.100 56.181 56.287 -0.011 0.000 0.934 140 K CB 0.176 32.510 32.500 -0.276 0.000 1.093 140 K HN 0.891 nan 8.250 nan 0.000 0.459 141 Y N 1.825 122.076 120.300 -0.082 0.000 2.114 141 Y HA -0.300 4.245 4.550 -0.007 0.000 0.282 141 Y C 1.858 177.646 175.900 -0.187 0.000 1.165 141 Y CA 1.409 59.360 58.100 -0.247 0.000 1.148 141 Y CB -0.447 37.673 38.460 -0.566 0.000 0.972 141 Y HN 0.695 nan 8.280 nan 0.000 0.504 142 E N 1.083 120.957 120.200 -0.544 0.000 2.068 142 E HA -0.330 4.014 4.350 -0.009 0.000 0.207 142 E C 1.316 177.898 176.600 -0.030 0.000 1.032 142 E CA 2.302 58.553 56.400 -0.248 0.000 0.839 142 E CB -0.353 29.150 29.700 -0.329 0.000 0.758 142 E HN 0.648 nan 8.360 nan 0.000 0.457 143 D N -0.904 119.457 120.400 -0.065 0.000 2.309 143 D HA -0.110 4.525 4.640 -0.009 0.000 0.212 143 D C 1.326 177.662 176.300 0.061 0.000 0.968 143 D CA 0.760 54.759 54.000 -0.001 0.000 0.882 143 D CB -0.144 40.655 40.800 -0.001 0.000 0.918 143 D HN 0.232 nan 8.370 nan 0.000 0.503 144 F N 0.460 120.364 119.950 -0.077 0.000 2.092 144 F HA -0.066 4.456 4.527 -0.009 0.000 0.286 144 F C 2.216 177.981 175.800 -0.057 0.000 1.116 144 F CA 0.595 58.556 58.000 -0.066 0.000 1.185 144 F CB -0.820 38.127 39.000 -0.088 0.000 1.034 144 F HN -0.147 nan 8.300 nan 0.000 0.479 145 V N 1.562 121.454 119.914 -0.035 0.000 2.613 145 V HA -0.358 3.757 4.120 -0.009 0.000 0.259 145 V C 2.216 178.298 176.094 -0.020 0.000 1.099 145 V CA 2.374 64.623 62.300 -0.086 0.000 1.115 145 V CB -0.652 31.204 31.823 0.054 0.000 0.686 145 V HN 0.469 nan 8.190 nan 0.000 0.481 146 K N -0.379 120.018 120.400 -0.006 0.000 2.025 146 K HA -0.143 4.172 4.320 -0.009 0.000 0.207 146 K C 2.229 178.757 176.600 -0.121 0.000 1.049 146 K CA 1.717 57.979 56.287 -0.041 0.000 0.933 146 K CB -0.222 32.231 32.500 -0.078 0.000 0.714 146 K HN 0.491 nan 8.250 nan 0.000 0.438 147 K N 0.598 120.879 120.400 -0.199 0.000 2.063 147 K HA -0.123 4.191 4.320 -0.009 0.000 0.208 147 K C 2.099 178.552 176.600 -0.245 0.000 1.048 147 K CA 1.353 57.508 56.287 -0.220 0.000 0.928 147 K CB -0.192 32.153 32.500 -0.259 0.000 0.713 147 K HN -0.048 nan 8.250 nan 0.000 0.442 148 V N 1.836 121.537 119.914 -0.355 0.000 2.261 148 V HA -0.282 3.832 4.120 -0.009 0.000 0.246 148 V C 2.360 178.383 176.094 -0.119 0.000 1.047 148 V CA 1.801 63.936 62.300 -0.276 0.000 1.015 148 V CB -0.477 31.147 31.823 -0.332 0.000 0.642 148 V HN 0.328 nan 8.190 nan 0.000 0.446 149 M N -0.095 119.476 119.600 -0.047 0.000 2.082 149 M HA -0.226 4.249 4.480 -0.009 0.000 0.258 149 M C 2.444 178.736 176.300 -0.014 0.000 1.069 149 M CA 2.279 57.599 55.300 0.033 0.000 1.102 149 M CB -0.751 31.906 32.600 0.094 0.000 1.336 149 M HN 0.443 nan 8.290 nan 0.000 0.404 150 A N 0.042 122.831 122.820 -0.052 0.000 1.859 150 A HA 0.135 4.449 4.320 -0.009 0.000 0.218 150 A C 1.295 178.853 177.584 -0.042 0.000 1.209 150 A CA 1.924 53.929 52.037 -0.053 0.000 0.639 150 A CB -1.129 17.828 19.000 -0.072 0.000 0.835 150 A HN 0.662 nan 8.150 nan 0.000 0.450 151 G N -3.589 105.169 108.800 -0.069 0.000 2.428 151 G HA2 0.199 4.154 3.960 -0.009 0.000 0.681 151 G HA3 0.199 4.154 3.960 -0.009 0.000 0.681 151 G C -1.616 173.206 174.900 -0.130 0.000 1.340 151 G CA -0.111 44.944 45.100 -0.075 0.000 0.915 151 G HN 0.286 nan 8.290 nan 0.000 0.645 152 P HA -0.004 nan 4.420 nan 0.000 0.223 152 P C -0.071 176.959 177.300 -0.450 0.000 1.151 152 P CA 1.191 64.046 63.100 -0.409 0.000 0.787 152 P CB 0.068 31.398 31.700 -0.616 0.000 0.788 153 Y N 2.114 122.405 120.300 -0.015 0.000 2.842 153 Y HA 0.365 4.910 4.550 -0.009 0.000 0.334 153 Y C -1.190 174.700 175.900 -0.016 0.000 1.019 153 Y CA -3.094 54.998 58.100 -0.012 0.000 1.258 153 Y CB -0.302 38.154 38.460 -0.007 0.000 1.106 153 Y HN 0.074 nan 8.280 nan 0.000 0.545 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.127 63.100 0.044 0.000 0.800 154 P CB 0.000 31.705 31.700 0.009 0.000 0.726