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 3oxp_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLKTLLTSD VIQVVSQAKD WRDAIAISCQ PLIDNGAVEA RYVEAIYRSH DATA SEQUENCE EAIGPYYVVG PGIAXPHARP EDGVNRLSLA LTVITEGVTF NAEGNDPVKL DATA SEQUENCE LIVLAATDSN SHIEAISQLA QLFDTASDVQ ALLNAKTPQD ILSVIARY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 K N 0.868 121.292 120.400 0.040 0.000 2.217 3 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 3 K C 1.599 178.208 176.600 0.015 0.000 1.051 3 K CA 1.829 58.136 56.287 0.035 0.000 0.952 3 K CB 0.206 32.730 32.500 0.041 0.000 0.736 3 K HN 0.233 nan 8.250 nan 0.000 0.453 4 T N 1.129 115.688 114.554 0.008 0.000 2.770 4 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 4 T C 1.560 176.258 174.700 -0.003 0.000 1.039 4 T CA 0.853 62.954 62.100 0.001 0.000 1.142 4 T CB 0.001 68.869 68.868 -0.002 0.000 0.868 4 T HN 0.049 nan 8.240 nan 0.000 0.435 5 L N 0.144 121.362 121.223 -0.008 0.000 2.162 5 L HA 0.272 4.612 4.340 -0.000 0.000 0.205 5 L C 0.908 177.772 176.870 -0.011 0.000 1.086 5 L CA 1.068 55.901 54.840 -0.013 0.000 0.778 5 L CB -0.421 41.626 42.059 -0.021 0.000 0.928 5 L HN 0.200 nan 8.230 nan 0.000 0.446 6 L N 0.832 122.049 121.223 -0.010 0.000 2.422 6 L HA 0.205 4.544 4.340 -0.000 0.000 0.256 6 L C 0.355 177.226 176.870 0.001 0.000 1.202 6 L CA -0.404 54.431 54.840 -0.008 0.000 1.119 6 L CB -0.497 41.552 42.059 -0.017 0.000 1.383 6 L HN 0.233 nan 8.230 nan 0.000 0.411 7 T N -3.487 111.068 114.554 0.002 0.000 2.910 7 T HA 0.189 4.539 4.350 -0.000 0.000 0.279 7 T C 1.382 176.085 174.700 0.006 0.000 0.989 7 T CA -0.114 61.989 62.100 0.005 0.000 0.968 7 T CB 1.465 70.335 68.868 0.003 0.000 1.135 7 T HN 0.381 nan 8.240 nan 0.000 0.562 8 S N 0.597 116.301 115.700 0.007 0.000 2.383 8 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 8 S C 1.520 176.125 174.600 0.009 0.000 1.030 8 S CA 1.564 59.769 58.200 0.009 0.000 1.002 8 S CB -1.030 62.175 63.200 0.008 0.000 0.829 8 S HN 0.882 nan 8.310 nan 0.000 0.467 9 D N 1.757 122.161 120.400 0.007 0.000 2.312 9 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 9 D C 1.570 177.875 176.300 0.008 0.000 0.964 9 D CA 1.244 55.248 54.000 0.007 0.000 0.877 9 D CB -0.266 40.536 40.800 0.004 0.000 0.924 9 D HN 0.668 nan 8.370 nan 0.000 0.515 10 V N -1.332 118.587 119.914 0.009 0.000 3.159 10 V HA 0.344 4.464 4.120 -0.000 0.000 0.333 10 V C 0.513 176.616 176.094 0.015 0.000 1.424 10 V CA -0.855 61.452 62.300 0.011 0.000 1.125 10 V CB -0.717 31.109 31.823 0.006 0.000 1.075 10 V HN 0.214 nan 8.190 nan 0.000 0.482 11 I N -1.337 119.242 120.570 0.016 0.000 2.569 11 I HA 0.847 5.017 4.170 -0.000 0.000 0.296 11 I C -0.962 175.168 176.117 0.023 0.000 1.028 11 I CA -0.734 60.578 61.300 0.020 0.000 1.082 11 I CB 2.241 40.251 38.000 0.016 0.000 1.264 11 I HN 0.119 nan 8.210 nan 0.000 0.429 12 Q N 4.164 123.981 119.800 0.028 0.000 2.340 12 Q HA 0.623 4.962 4.340 -0.000 0.000 0.276 12 Q C -1.676 174.344 176.000 0.033 0.000 1.048 12 Q CA -0.908 54.913 55.803 0.030 0.000 0.832 12 Q CB 3.590 32.349 28.738 0.035 0.000 1.373 12 Q HN 0.636 nan 8.270 nan 0.000 0.409 13 V N 2.242 122.174 119.914 0.031 0.000 2.448 13 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 13 V C -0.256 175.857 176.094 0.032 0.000 1.025 13 V CA -0.710 61.609 62.300 0.032 0.000 0.859 13 V CB 1.513 33.353 31.823 0.028 0.000 0.988 13 V HN 0.613 nan 8.190 nan 0.000 0.431 14 V N 1.738 121.675 119.914 0.037 0.000 3.074 14 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 14 V C 0.865 176.981 176.094 0.036 0.000 1.117 14 V CA 0.200 62.521 62.300 0.035 0.000 1.014 14 V CB 1.869 33.715 31.823 0.038 0.000 1.057 14 V HN 0.793 nan 8.190 nan 0.000 0.438 15 S N 1.017 116.736 115.700 0.031 0.000 2.395 15 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 15 S C 0.583 175.204 174.600 0.035 0.000 1.027 15 S CA 0.811 59.029 58.200 0.030 0.000 0.965 15 S CB -0.436 62.778 63.200 0.023 0.000 0.812 15 S HN 1.295 nan 8.310 nan 0.000 0.482 16 Q N -0.416 119.405 119.800 0.035 0.000 2.511 16 Q HA 0.812 5.152 4.340 -0.000 0.000 0.289 16 Q C -1.441 174.581 176.000 0.037 0.000 1.021 16 Q CA -1.238 54.587 55.803 0.036 0.000 0.785 16 Q CB 1.641 30.393 28.738 0.023 0.000 1.472 16 Q HN 0.276 nan 8.270 nan 0.000 0.411 17 A N 0.804 123.646 122.820 0.037 0.000 2.435 17 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 17 A C 0.101 177.678 177.584 -0.013 0.000 1.147 17 A CA -0.494 51.554 52.037 0.019 0.000 0.775 17 A CB 1.779 20.804 19.000 0.042 0.000 1.340 17 A HN 0.901 nan 8.150 nan 0.000 0.427 18 K N -0.461 119.912 120.400 -0.044 0.000 2.057 18 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 18 K C -0.235 176.304 176.600 -0.101 0.000 1.049 18 K CA 2.206 58.449 56.287 -0.073 0.000 0.931 18 K CB -0.070 32.369 32.500 -0.101 0.000 0.714 18 K HN 0.894 nan 8.250 nan 0.000 0.440 19 D N -3.374 116.940 120.400 -0.143 0.000 2.804 19 D HA -0.088 4.552 4.640 -0.000 0.000 0.309 19 D C 0.766 176.903 176.300 -0.273 0.000 1.311 19 D CA -0.454 53.420 54.000 -0.209 0.000 0.765 19 D CB -0.875 39.735 40.800 -0.316 0.000 1.293 19 D HN 0.146 nan 8.370 nan 0.000 0.434 20 W N 0.622 121.647 121.300 -0.458 0.000 2.338 20 W HA -0.135 4.524 4.660 -0.001 0.000 0.304 20 W C 1.280 177.518 176.519 -0.468 0.000 1.212 20 W CA 1.078 57.920 57.345 -0.839 0.000 1.264 20 W CB -0.789 27.815 29.460 -1.427 0.000 1.142 20 W HN 0.289 nan 8.180 nan 0.000 0.512 21 R N 0.832 120.665 120.500 -1.111 0.000 2.081 21 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 21 R C 1.990 178.133 176.300 -0.261 0.000 1.131 21 R CA 2.284 57.793 56.100 -0.986 0.000 0.960 21 R CB -0.745 28.638 30.300 -1.529 0.000 0.856 21 R HN 0.128 nan 8.270 nan 0.000 0.436 22 D N 0.144 120.392 120.400 -0.254 0.000 2.144 22 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 22 D C 1.764 178.085 176.300 0.034 0.000 0.978 22 D CA 1.182 55.136 54.000 -0.076 0.000 0.833 22 D CB 0.070 40.809 40.800 -0.101 0.000 0.961 22 D HN 0.233 nan 8.370 nan 0.000 0.470 23 A N 0.230 123.087 122.820 0.062 0.000 1.902 23 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 23 A C 2.358 180.103 177.584 0.269 0.000 1.181 23 A CA 1.191 53.347 52.037 0.198 0.000 0.623 23 A CB -0.788 18.417 19.000 0.341 0.000 0.818 23 A HN 0.367 nan 8.150 nan 0.000 0.443 24 I N -0.317 120.454 120.570 0.336 0.000 2.179 24 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 24 I C 3.011 179.245 176.117 0.194 0.000 1.088 24 I CA 0.995 62.487 61.300 0.320 0.000 1.357 24 I CB -0.463 37.797 38.000 0.433 0.000 1.051 24 I HN 0.367 nan 8.210 nan 0.000 0.409 25 A N 1.344 124.274 122.820 0.183 0.000 1.873 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 25 A C 2.311 179.945 177.584 0.084 0.000 1.193 25 A CA 1.803 53.906 52.037 0.109 0.000 0.629 25 A CB -0.972 18.093 19.000 0.108 0.000 0.826 25 A HN 0.383 nan 8.150 nan 0.000 0.447 26 I N 0.590 121.213 120.570 0.089 0.000 2.163 26 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 26 I C 2.942 179.106 176.117 0.079 0.000 1.085 26 I CA 1.811 63.155 61.300 0.074 0.000 1.347 26 I CB -0.304 37.741 38.000 0.075 0.000 1.044 26 I HN 0.553 nan 8.210 nan 0.000 0.408 27 S N -0.344 115.418 115.700 0.104 0.000 2.402 27 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 27 S C 1.964 176.616 174.600 0.087 0.000 1.021 27 S CA 1.153 59.412 58.200 0.099 0.000 0.974 27 S CB -0.869 62.406 63.200 0.125 0.000 0.800 27 S HN 0.488 nan 8.310 nan 0.000 0.484 28 C N 0.824 120.177 119.300 0.089 0.000 2.563 28 C HA 0.285 4.745 4.460 -0.000 0.000 0.268 28 C C 2.709 177.735 174.990 0.060 0.000 1.365 28 C CA 0.239 59.310 59.018 0.088 0.000 1.754 28 C CB -0.986 26.816 27.740 0.103 0.000 1.932 28 C HN 0.627 nan 8.230 nan 0.000 0.536 29 Q N 2.140 121.969 119.800 0.049 0.000 2.096 29 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 29 Q C -0.660 175.355 176.000 0.025 0.000 0.982 29 Q CA 2.258 58.081 55.803 0.033 0.000 0.850 29 Q CB -1.144 27.612 28.738 0.031 0.000 0.901 29 Q HN 0.405 nan 8.270 nan 0.000 0.422 30 P HA -0.127 nan 4.420 nan 0.000 0.218 30 P C 0.696 178.000 177.300 0.007 0.000 1.148 30 P CA 1.146 64.256 63.100 0.016 0.000 0.822 30 P CB -0.051 31.660 31.700 0.018 0.000 0.784 31 L N -1.896 119.332 121.223 0.008 0.000 2.240 31 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 31 L C 2.251 179.108 176.870 -0.021 0.000 1.106 31 L CA 0.840 55.672 54.840 -0.013 0.000 0.793 31 L CB -0.621 41.425 42.059 -0.020 0.000 0.927 31 L HN -0.044 nan 8.230 nan 0.000 0.446 32 I N -0.083 120.485 120.570 -0.003 0.000 2.202 32 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 32 I C 2.098 178.211 176.117 -0.006 0.000 1.091 32 I CA 1.092 62.389 61.300 -0.005 0.000 1.368 32 I CB -0.365 37.640 38.000 0.008 0.000 1.058 32 I HN 0.196 nan 8.210 nan 0.000 0.410 33 D N 1.348 121.748 120.400 -0.001 0.000 2.104 33 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 33 D C 1.639 177.935 176.300 -0.006 0.000 0.994 33 D CA 1.551 55.551 54.000 -0.001 0.000 0.830 33 D CB -0.579 40.222 40.800 0.003 0.000 0.959 33 D HN 0.467 nan 8.370 nan 0.000 0.452 34 N N -0.615 118.080 118.700 -0.009 0.000 2.398 34 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 34 N C 1.295 176.794 175.510 -0.018 0.000 1.122 34 N CA 1.015 54.057 53.050 -0.012 0.000 0.866 34 N CB 0.298 38.778 38.487 -0.011 0.000 0.970 34 N HN 0.179 nan 8.380 nan 0.000 0.462 35 G N -1.153 107.634 108.800 -0.023 0.000 2.179 35 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 35 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 35 G C 1.084 175.958 174.900 -0.044 0.000 0.977 35 G CA 0.504 45.587 45.100 -0.028 0.000 0.641 35 G HN 0.770 nan 8.290 nan 0.000 0.533 36 A N -0.818 121.971 122.820 -0.053 0.000 1.969 36 A HA 0.475 4.795 4.320 -0.000 0.000 0.218 36 A C 1.580 179.088 177.584 -0.127 0.000 1.169 36 A CA 2.592 54.583 52.037 -0.077 0.000 0.635 36 A CB -0.292 18.665 19.000 -0.073 0.000 0.810 36 A HN 2.046 nan 8.150 nan 0.000 0.445 37 V N -3.778 116.053 119.914 -0.139 0.000 3.040 37 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 37 V C -0.966 175.076 176.094 -0.087 0.000 1.115 37 V CA -1.385 60.797 62.300 -0.196 0.000 0.998 37 V CB 1.720 33.305 31.823 -0.398 0.000 1.042 37 V HN 0.200 nan 8.190 nan 0.000 0.433 38 E N 1.518 121.684 120.200 -0.057 0.000 2.373 38 E HA 0.435 4.785 4.350 -0.000 0.000 0.263 38 E C 1.308 177.924 176.600 0.028 0.000 1.073 38 E CA 0.297 56.694 56.400 -0.005 0.000 0.894 38 E CB 1.680 31.386 29.700 0.010 0.000 1.008 38 E HN 0.985 nan 8.360 nan 0.000 0.420 39 A N 3.307 126.137 122.820 0.017 0.000 1.986 39 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 39 A C 1.884 179.475 177.584 0.012 0.000 1.171 39 A CA 2.101 54.146 52.037 0.013 0.000 0.640 39 A CB -0.515 18.486 19.000 0.001 0.000 0.811 39 A HN 0.668 nan 8.150 nan 0.000 0.451 40 R N -2.294 118.221 120.500 0.024 0.000 2.285 40 R HA -0.128 4.212 4.340 -0.000 0.000 0.213 40 R C 1.846 178.168 176.300 0.037 0.000 1.068 40 R CA 1.384 57.491 56.100 0.012 0.000 1.004 40 R CB -0.720 29.594 30.300 0.022 0.000 0.873 40 R HN 0.479 nan 8.270 nan 0.000 0.467 41 Y N 1.804 122.064 120.300 -0.067 0.000 2.207 41 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 41 Y C 2.133 177.958 175.900 -0.125 0.000 1.156 41 Y CA 1.421 59.482 58.100 -0.066 0.000 1.182 41 Y CB -0.100 38.336 38.460 -0.041 0.000 0.979 41 Y HN -0.116 nan 8.280 nan 0.000 0.521 42 V N 0.313 120.157 119.914 -0.115 0.000 2.343 42 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 42 V C 2.294 177.991 176.094 -0.661 0.000 1.051 42 V CA 2.187 64.259 62.300 -0.381 0.000 1.036 42 V CB -0.519 31.096 31.823 -0.347 0.000 0.654 42 V HN 0.359 nan 8.190 nan 0.000 0.451 43 E N 0.391 120.331 120.200 -0.433 0.000 2.110 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 43 E C 2.343 178.863 176.600 -0.134 0.000 0.988 43 E CA 1.453 57.676 56.400 -0.295 0.000 0.804 43 E CB -0.463 29.177 29.700 -0.100 0.000 0.745 43 E HN 0.593 nan 8.360 nan 0.000 0.458 44 A N 1.342 124.077 122.820 -0.141 0.000 1.902 44 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 44 A C 2.331 179.861 177.584 -0.091 0.000 1.181 44 A CA 1.074 53.054 52.037 -0.095 0.000 0.623 44 A CB -0.640 18.291 19.000 -0.115 0.000 0.818 44 A HN 0.160 nan 8.150 nan 0.000 0.443 45 I N -1.482 118.963 120.570 -0.209 0.000 2.179 45 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 45 I C 2.369 178.618 176.117 0.220 0.000 1.088 45 I CA 1.292 62.520 61.300 -0.121 0.000 1.357 45 I CB -0.532 37.301 38.000 -0.278 0.000 1.051 45 I HN 0.342 nan 8.210 nan 0.000 0.409 46 Y N 1.236 121.617 120.300 0.135 0.000 2.128 46 Y HA -0.209 4.342 4.550 0.000 0.000 0.284 46 Y C 2.741 178.796 175.900 0.258 0.000 1.154 46 Y CA 1.072 59.335 58.100 0.271 0.000 1.149 46 Y CB -1.051 37.477 38.460 0.114 0.000 0.976 46 Y HN 0.124 nan 8.280 nan 0.000 0.505 47 R N -0.602 120.084 120.500 0.309 0.000 2.092 47 R HA -0.099 4.240 4.340 -0.000 0.000 0.231 47 R C 2.436 178.861 176.300 0.208 0.000 1.119 47 R CA 1.340 57.569 56.100 0.214 0.000 0.970 47 R CB -0.398 29.978 30.300 0.126 0.000 0.864 47 R HN 0.184 nan 8.270 nan 0.000 0.440 48 S N -0.195 115.631 115.700 0.209 0.000 2.368 48 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 48 S C 1.730 176.515 174.600 0.308 0.000 1.030 48 S CA 1.384 59.715 58.200 0.218 0.000 0.999 48 S CB -0.346 63.014 63.200 0.266 0.000 0.844 48 S HN 0.512 nan 8.310 nan 0.000 0.459 49 H N 1.051 120.283 119.070 0.271 0.000 2.353 49 H HA -0.048 4.508 4.556 -0.001 0.000 0.300 49 H C 2.080 177.475 175.328 0.111 0.000 1.090 49 H CA 1.660 57.806 56.048 0.162 0.000 1.327 49 H CB 0.034 29.802 29.762 0.010 0.000 1.383 49 H HN 0.429 nan 8.280 nan 0.000 0.508 50 E N -0.058 120.378 120.200 0.392 0.000 2.160 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 50 E C 2.256 178.956 176.600 0.167 0.000 0.991 50 E CA 0.761 57.324 56.400 0.272 0.000 0.810 50 E CB -0.037 29.800 29.700 0.228 0.000 0.742 50 E HN 0.608 nan 8.360 nan 0.000 0.466 51 A N 1.041 123.945 122.820 0.139 0.000 1.898 51 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 51 A C 2.092 179.703 177.584 0.044 0.000 1.183 51 A CA 1.309 53.392 52.037 0.075 0.000 0.622 51 A CB -0.198 18.834 19.000 0.053 0.000 0.824 51 A HN 0.383 nan 8.150 nan 0.000 0.444 52 I N -6.100 114.495 120.570 0.041 0.000 4.541 52 I HA 0.572 4.742 4.170 -0.000 0.000 0.337 52 I C 0.651 176.743 176.117 -0.041 0.000 1.338 52 I CA 0.124 61.422 61.300 -0.003 0.000 1.244 52 I CB 0.474 38.452 38.000 -0.036 0.000 1.417 52 I HN 0.555 nan 8.210 nan 0.000 0.501 53 G N 2.822 111.563 108.800 -0.098 0.000 2.685 53 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.387 53 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.387 53 G C -2.932 171.597 174.900 -0.619 0.000 1.324 53 G CA -0.293 44.586 45.100 -0.369 0.000 0.878 53 G HN 0.099 nan 8.290 nan 0.000 0.527 54 P HA 0.186 nan 4.420 nan 0.000 0.226 54 P C 0.783 177.567 177.300 -0.860 0.000 1.783 54 P CA 0.054 62.484 63.100 -1.116 0.000 0.980 54 P CB -0.930 30.233 31.700 -0.894 0.000 1.967 55 Y N 0.514 120.508 120.300 -0.510 0.000 2.333 55 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 55 Y C 1.739 177.515 175.900 -0.206 0.000 1.144 55 Y CA 0.631 58.575 58.100 -0.259 0.000 1.228 55 Y CB -1.637 36.763 38.460 -0.101 0.000 0.985 55 Y HN 0.131 nan 8.280 nan 0.000 0.542 56 Y N -0.646 119.025 120.300 -1.050 0.000 2.490 56 Y HA 0.447 4.997 4.550 -0.000 0.000 0.281 56 Y C 0.078 175.765 175.900 -0.355 0.000 1.174 56 Y CA -1.131 56.571 58.100 -0.662 0.000 1.295 56 Y CB -0.952 37.068 38.460 -0.733 0.000 1.062 56 Y HN -0.107 nan 8.280 nan 0.000 0.522 57 V N 2.010 121.501 119.914 -0.705 0.000 2.439 57 V HA -0.032 4.088 4.120 -0.000 0.000 0.271 57 V C 1.035 176.944 176.094 -0.308 0.000 1.040 57 V CA -0.150 61.867 62.300 -0.472 0.000 1.002 57 V CB 1.085 32.606 31.823 -0.504 0.000 1.000 57 V HN 0.364 nan 8.190 nan 0.000 0.477 58 V N 4.411 124.153 119.914 -0.285 0.000 2.535 58 V HA 0.351 4.471 4.120 -0.000 0.000 0.246 58 V C 1.152 177.106 176.094 -0.234 0.000 1.045 58 V CA 1.646 63.789 62.300 -0.263 0.000 1.058 58 V CB -0.266 31.302 31.823 -0.426 0.000 0.689 58 V HN 1.026 nan 8.190 nan 0.000 0.461 59 G N -1.180 107.473 108.800 -0.246 0.000 2.428 59 G HA2 0.389 4.349 3.960 -0.000 0.000 0.304 59 G HA3 0.389 4.349 3.960 -0.000 0.000 0.304 59 G C -3.373 171.425 174.900 -0.170 0.000 1.303 59 G CA -0.881 44.110 45.100 -0.182 0.000 0.825 59 G HN -0.069 nan 8.290 nan 0.000 0.484 60 P HA 0.291 nan 4.420 nan 0.000 0.258 60 P C 0.983 178.222 177.300 -0.101 0.000 1.187 60 P CA 2.092 65.135 63.100 -0.095 0.000 0.767 60 P CB 0.723 32.384 31.700 -0.064 0.000 0.770 61 G N 3.004 111.747 108.800 -0.096 0.000 2.179 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 61 G C 0.060 174.883 174.900 -0.128 0.000 0.977 61 G CA -0.239 44.810 45.100 -0.085 0.000 0.641 61 G HN 0.506 nan 8.290 nan 0.000 0.533 62 I N 0.670 121.120 120.570 -0.201 0.000 2.466 62 I HA 0.710 4.880 4.170 -0.000 0.000 0.289 62 I C 0.318 176.253 176.117 -0.302 0.000 1.026 62 I CA -0.460 60.686 61.300 -0.256 0.000 1.078 62 I CB 1.961 39.724 38.000 -0.394 0.000 1.249 62 I HN 0.301 nan 8.210 nan 0.000 0.429 66 H N -0.354 118.616 119.070 -0.166 0.000 2.950 66 H HA 0.912 5.467 4.556 -0.000 0.000 0.307 66 H C -1.865 173.381 175.328 -0.136 0.000 1.403 66 H CA -0.520 55.519 56.048 -0.015 0.000 1.145 66 H CB 0.877 30.743 29.762 0.173 0.000 1.844 66 H HN 0.706 nan 8.280 nan 0.000 0.515 67 A N 0.936 123.676 122.820 -0.133 0.000 2.534 67 A HA 0.628 4.947 4.320 -0.000 0.000 0.300 67 A C -0.638 177.080 177.584 0.222 0.000 1.223 67 A CA -1.044 50.919 52.037 -0.124 0.000 0.666 67 A CB 1.136 19.895 19.000 -0.403 0.000 1.316 67 A HN 0.630 nan 8.150 nan 0.000 0.468 68 R N 0.004 120.598 120.500 0.157 0.000 2.679 68 R HA 0.312 4.652 4.340 -0.000 0.000 0.269 68 R C -1.822 174.606 176.300 0.213 0.000 1.076 68 R CA -1.276 54.922 56.100 0.163 0.000 1.160 68 R CB 0.096 30.447 30.300 0.084 0.000 1.054 68 R HN 0.369 nan 8.270 nan 0.000 0.507 69 P HA -0.281 nan 4.420 nan 0.000 0.216 69 P C 0.682 178.036 177.300 0.090 0.000 1.157 69 P CA 1.633 64.793 63.100 0.100 0.000 0.880 69 P CB 0.050 31.785 31.700 0.059 0.000 0.791 70 E N -0.927 119.320 120.200 0.078 0.000 2.472 70 E HA -0.140 4.209 4.350 -0.000 0.000 0.200 70 E C 0.625 177.274 176.600 0.081 0.000 1.046 70 E CA 0.734 57.171 56.400 0.062 0.000 0.871 70 E CB -0.765 28.960 29.700 0.042 0.000 0.806 70 E HN 0.221 nan 8.360 nan 0.000 0.533 71 D N 0.552 121.032 120.400 0.133 0.000 2.319 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 71 D C 0.784 177.229 176.300 0.243 0.000 1.094 71 D CA 0.832 54.926 54.000 0.158 0.000 0.856 71 D CB 0.869 41.749 40.800 0.134 0.000 0.915 71 D HN 0.450 nan 8.370 nan 0.000 0.517 72 G N 0.014 108.912 108.800 0.164 0.000 2.148 72 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.120 72 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.120 72 G C 0.022 174.880 174.900 -0.069 0.000 1.034 72 G CA -0.483 44.664 45.100 0.078 0.000 0.710 72 G HN 0.164 nan 8.290 nan 0.000 0.495 73 V N 1.298 121.156 119.914 -0.093 0.000 2.465 73 V HA 0.370 4.489 4.120 -0.000 0.000 0.279 73 V C 0.943 176.979 176.094 -0.096 0.000 1.045 73 V CA -0.408 61.777 62.300 -0.193 0.000 0.938 73 V CB 1.532 33.261 31.823 -0.156 0.000 0.986 73 V HN 0.278 nan 8.190 nan 0.000 0.467 74 N N 3.530 122.167 118.700 -0.106 0.000 2.482 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.179 74 N C 0.544 176.024 175.510 -0.051 0.000 1.039 74 N CA 0.328 53.341 53.050 -0.061 0.000 0.884 74 N CB 0.499 38.953 38.487 -0.055 0.000 1.113 74 N HN 0.809 nan 8.380 nan 0.000 0.440 75 R N -0.109 120.352 120.500 -0.065 0.000 2.604 75 R HA 0.329 4.669 4.340 -0.000 0.000 0.270 75 R C -1.137 175.133 176.300 -0.049 0.000 1.052 75 R CA -0.807 55.266 56.100 -0.045 0.000 0.902 75 R CB 0.762 31.040 30.300 -0.036 0.000 1.233 75 R HN -0.148 nan 8.270 nan 0.000 0.455 76 L N 2.691 123.896 121.223 -0.029 0.000 2.678 76 L HA 0.152 4.492 4.340 -0.000 0.000 0.285 76 L C -0.891 175.960 176.870 -0.032 0.000 1.233 76 L CA 1.645 56.471 54.840 -0.023 0.000 0.920 76 L CB 0.298 42.349 42.059 -0.013 0.000 1.176 76 L HN 0.918 nan 8.230 nan 0.000 0.495 77 S N 4.761 120.440 115.700 -0.035 0.000 2.547 77 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 77 S C -1.062 173.525 174.600 -0.021 0.000 1.150 77 S CA -1.144 57.036 58.200 -0.034 0.000 0.850 77 S CB 1.012 64.183 63.200 -0.050 0.000 1.118 77 S HN 0.615 nan 8.310 nan 0.000 0.461 78 L N 0.754 121.967 121.223 -0.017 0.000 2.393 78 L HA 0.966 5.306 4.340 -0.000 0.000 0.260 78 L C -0.490 176.382 176.870 0.003 0.000 1.002 78 L CA -0.981 53.855 54.840 -0.007 0.000 0.818 78 L CB 2.245 44.287 42.059 -0.029 0.000 1.369 78 L HN 1.086 nan 8.230 nan 0.000 0.412 79 A N 2.389 125.221 122.820 0.020 0.000 2.515 79 A HA 0.820 5.139 4.320 -0.000 0.000 0.298 79 A C -1.851 175.752 177.584 0.032 0.000 1.059 79 A CA -0.416 51.636 52.037 0.025 0.000 0.698 79 A CB 2.038 21.059 19.000 0.035 0.000 1.289 79 A HN 0.658 nan 8.150 nan 0.000 0.404 80 L N 1.560 122.800 121.223 0.028 0.000 2.381 80 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 80 L C -0.976 175.918 176.870 0.040 0.000 0.988 80 L CA -0.024 54.835 54.840 0.033 0.000 0.824 80 L CB 2.198 44.266 42.059 0.015 0.000 1.263 80 L HN 0.747 nan 8.230 nan 0.000 0.410 81 T N 3.693 118.278 114.554 0.052 0.000 2.861 81 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 81 T C -0.855 173.879 174.700 0.057 0.000 1.003 81 T CA -0.391 61.743 62.100 0.057 0.000 0.977 81 T CB 2.037 70.949 68.868 0.073 0.000 0.996 81 T HN 0.253 nan 8.240 nan 0.000 0.448 82 V N 4.359 124.304 119.914 0.051 0.000 2.384 82 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 82 V C -0.266 175.861 176.094 0.055 0.000 1.020 82 V CA -0.777 61.553 62.300 0.050 0.000 0.850 82 V CB 1.364 33.211 31.823 0.040 0.000 0.987 82 V HN 0.796 nan 8.190 nan 0.000 0.436 83 I N 4.759 125.369 120.570 0.066 0.000 2.337 83 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 83 I C 1.660 177.813 176.117 0.060 0.000 1.041 83 I CA -0.201 61.142 61.300 0.071 0.000 1.199 83 I CB 1.607 39.668 38.000 0.101 0.000 1.370 83 I HN 0.813 nan 8.210 nan 0.000 0.470 84 T N 0.522 115.104 114.554 0.047 0.000 2.867 84 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 84 T C 1.179 175.902 174.700 0.038 0.000 1.057 84 T CA 1.140 63.263 62.100 0.038 0.000 1.136 84 T CB -0.116 68.770 68.868 0.031 0.000 0.874 84 T HN 0.574 nan 8.240 nan 0.000 0.466 85 E N 1.099 121.324 120.200 0.041 0.000 2.481 85 E HA 0.367 4.717 4.350 -0.000 0.000 0.195 85 E C 1.188 177.818 176.600 0.050 0.000 1.047 85 E CA 0.021 56.444 56.400 0.040 0.000 0.867 85 E CB -0.248 29.472 29.700 0.035 0.000 0.858 85 E HN 0.760 nan 8.360 nan 0.000 0.513 86 G N 0.380 109.220 108.800 0.066 0.000 2.787 86 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 86 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 86 G C -0.560 174.409 174.900 0.115 0.000 1.437 86 G CA -0.501 44.652 45.100 0.089 0.000 0.872 86 G HN 0.113 nan 8.290 nan 0.000 0.566 87 V N 0.234 120.254 119.914 0.175 0.000 2.888 87 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 87 V C 0.416 176.675 176.094 0.276 0.000 1.114 87 V CA -0.426 62.000 62.300 0.210 0.000 0.940 87 V CB 2.232 34.226 31.823 0.284 0.000 1.021 87 V HN 1.159 nan 8.190 nan 0.000 0.426 88 T N 4.064 118.727 114.554 0.182 0.000 2.761 88 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 88 T C 0.268 175.080 174.700 0.187 0.000 0.934 88 T CA 0.352 62.561 62.100 0.182 0.000 1.091 88 T CB 0.176 69.107 68.868 0.106 0.000 0.896 88 T HN 0.479 nan 8.240 nan 0.000 0.515 89 F N 1.934 121.925 119.950 0.067 0.000 2.695 89 F HA 0.250 4.777 4.527 -0.000 0.000 0.303 89 F C 1.112 176.840 175.800 -0.119 0.000 1.091 89 F CA -0.691 57.300 58.000 -0.015 0.000 1.300 89 F CB -0.130 38.828 39.000 -0.070 0.000 1.071 89 F HN 0.519 nan 8.300 nan 0.000 0.578 90 N N 0.423 119.163 118.700 0.066 0.000 2.738 90 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 90 N C 0.371 175.847 175.510 -0.057 0.000 1.047 90 N CA 0.796 53.851 53.050 0.008 0.000 0.707 90 N CB -1.288 37.209 38.487 0.018 0.000 0.937 90 N HN 0.310 nan 8.380 nan 0.000 0.545 91 A N -0.169 122.627 122.820 -0.040 0.000 2.842 91 A HA 0.309 4.629 4.320 -0.000 0.000 0.298 91 A C 0.911 178.449 177.584 -0.077 0.000 1.293 91 A CA 0.270 52.245 52.037 -0.103 0.000 0.959 91 A CB 0.137 19.060 19.000 -0.129 0.000 1.119 91 A HN 0.417 nan 8.150 nan 0.000 0.564 92 E N -1.379 118.790 120.200 -0.051 0.000 3.333 92 E HA -0.307 4.043 4.350 -0.000 0.000 0.342 92 E C 1.300 177.879 176.600 -0.034 0.000 1.501 92 E CA 1.069 57.445 56.400 -0.041 0.000 1.770 92 E CB -1.352 28.319 29.700 -0.049 0.000 1.817 92 E HN 0.634 nan 8.360 nan 0.000 0.485 93 G N 0.249 109.026 108.800 -0.039 0.000 2.559 93 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 93 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 93 G C 0.936 175.811 174.900 -0.042 0.000 1.126 93 G CA 0.841 45.921 45.100 -0.033 0.000 0.778 93 G HN 0.225 nan 8.290 nan 0.000 0.543 94 N N 0.934 119.598 118.700 -0.059 0.000 2.457 94 N HA 0.000 4.740 4.740 -0.000 0.000 0.180 94 N C 0.090 175.565 175.510 -0.058 0.000 1.050 94 N CA 0.327 53.330 53.050 -0.078 0.000 0.906 94 N CB 0.150 38.564 38.487 -0.122 0.000 0.968 94 N HN 0.225 nan 8.380 nan 0.000 0.445 95 D N 1.482 121.867 120.400 -0.024 0.000 2.362 95 D HA 0.210 4.850 4.640 -0.000 0.000 0.242 95 D C -2.027 174.281 176.300 0.012 0.000 1.132 95 D CA -0.994 53.016 54.000 0.017 0.000 0.907 95 D CB 0.548 41.376 40.800 0.047 0.000 1.195 95 D HN 0.037 nan 8.370 nan 0.000 0.429 96 P HA 0.138 nan 4.420 nan 0.000 0.275 96 P C -0.651 176.674 177.300 0.042 0.000 1.228 96 P CA -0.473 62.665 63.100 0.062 0.000 0.786 96 P CB 0.724 32.459 31.700 0.059 0.000 0.927 97 V N 3.690 123.655 119.914 0.085 0.000 2.432 97 V HA 0.157 4.277 4.120 -0.000 0.000 0.275 97 V C 1.126 177.252 176.094 0.053 0.000 1.043 97 V CA 0.332 62.633 62.300 0.001 0.000 0.925 97 V CB 0.928 32.667 31.823 -0.140 0.000 0.985 97 V HN 0.587 nan 8.190 nan 0.000 0.466 98 K N 3.326 123.733 120.400 0.011 0.000 2.424 98 K HA 0.311 4.631 4.320 -0.000 0.000 0.198 98 K C -0.192 176.427 176.600 0.030 0.000 1.190 98 K CA -0.198 56.111 56.287 0.037 0.000 0.935 98 K CB 0.674 33.190 32.500 0.028 0.000 1.087 98 K HN 0.431 nan 8.250 nan 0.000 0.524 99 L N 1.970 123.193 121.223 -0.000 0.000 2.305 99 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 99 L C -1.631 175.239 176.870 -0.000 0.000 1.013 99 L CA -0.684 54.164 54.840 0.013 0.000 0.819 99 L CB 1.035 43.105 42.059 0.018 0.000 1.227 99 L HN -0.114 nan 8.230 nan 0.000 0.417 100 L N 6.658 127.903 121.223 0.037 0.000 2.349 100 L HA 0.552 4.891 4.340 -0.000 0.000 0.278 100 L C -0.623 176.292 176.870 0.076 0.000 0.996 100 L CA -0.081 54.786 54.840 0.046 0.000 0.825 100 L CB 1.725 43.830 42.059 0.077 0.000 1.243 100 L HN 0.477 nan 8.230 nan 0.000 0.412 101 I N 3.833 124.463 120.570 0.102 0.000 2.390 101 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 101 I C -0.437 175.742 176.117 0.102 0.000 1.016 101 I CA -0.807 60.553 61.300 0.099 0.000 1.151 101 I CB 1.614 39.682 38.000 0.112 0.000 1.293 101 I HN 0.219 nan 8.210 nan 0.000 0.458 102 V N 6.885 126.854 119.914 0.092 0.000 2.530 102 V HA 0.207 4.326 4.120 -0.000 0.000 0.282 102 V C -0.025 176.136 176.094 0.112 0.000 1.048 102 V CA -0.348 62.025 62.300 0.121 0.000 0.997 102 V CB 1.527 33.428 31.823 0.132 0.000 0.987 102 V HN 0.415 nan 8.190 nan 0.000 0.477 103 L N 5.146 126.464 121.223 0.158 0.000 2.329 103 L HA 0.916 5.256 4.340 -0.000 0.000 0.279 103 L C -0.112 176.890 176.870 0.220 0.000 1.014 103 L CA -0.286 54.625 54.840 0.118 0.000 0.814 103 L CB 1.535 43.616 42.059 0.037 0.000 1.257 103 L HN 0.748 nan 8.230 nan 0.000 0.424 104 A N 4.112 126.995 122.820 0.105 0.000 2.408 104 A HA 0.967 5.287 4.320 -0.000 0.000 0.295 104 A C -1.189 176.414 177.584 0.031 0.000 1.040 104 A CA 0.075 52.139 52.037 0.044 0.000 0.707 104 A CB 1.323 20.175 19.000 -0.247 0.000 1.235 104 A HN 1.259 nan 8.150 nan 0.000 0.418 105 A N 1.034 123.909 122.820 0.092 0.000 2.498 105 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 105 A C 0.663 178.289 177.584 0.070 0.000 1.075 105 A CA 0.205 52.292 52.037 0.084 0.000 0.714 105 A CB 1.045 20.140 19.000 0.158 0.000 1.299 105 A HN 1.689 nan 8.150 nan 0.000 0.407 106 T N -2.409 112.170 114.554 0.043 0.000 3.044 106 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 106 T C 0.126 174.848 174.700 0.037 0.000 1.081 106 T CA 1.064 63.182 62.100 0.030 0.000 1.040 106 T CB -0.474 68.400 68.868 0.010 0.000 0.962 106 T HN 0.910 nan 8.240 nan 0.000 0.506 107 D N -0.770 119.660 120.400 0.050 0.000 2.643 107 D HA 0.406 5.046 4.640 -0.000 0.000 0.283 107 D C 0.380 176.717 176.300 0.061 0.000 1.242 107 D CA -0.783 53.241 54.000 0.041 0.000 0.863 107 D CB 0.987 41.804 40.800 0.029 0.000 1.382 107 D HN -0.150 nan 8.370 nan 0.000 0.444 108 S N -0.760 114.965 115.700 0.042 0.000 2.446 108 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 108 S C 1.436 176.088 174.600 0.087 0.000 1.016 108 S CA 0.417 58.651 58.200 0.057 0.000 0.943 108 S CB -0.500 62.710 63.200 0.017 0.000 0.786 108 S HN 0.591 nan 8.310 nan 0.000 0.508 109 N N 2.192 120.927 118.700 0.057 0.000 2.069 109 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 109 N C 1.831 177.373 175.510 0.052 0.000 1.031 109 N CA 1.981 55.060 53.050 0.047 0.000 0.852 109 N CB -0.221 38.284 38.487 0.029 0.000 1.018 109 N HN 0.495 nan 8.380 nan 0.000 0.423 110 S N -0.913 114.820 115.700 0.056 0.000 2.387 110 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 110 S C 2.005 176.638 174.600 0.055 0.000 1.026 110 S CA 1.142 59.368 58.200 0.043 0.000 0.972 110 S CB -0.773 62.446 63.200 0.032 0.000 0.814 110 S HN 0.559 nan 8.310 nan 0.000 0.477 111 H N 1.736 120.808 119.070 0.003 0.000 2.319 111 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 111 H C 1.838 177.161 175.328 -0.008 0.000 1.092 111 H CA 2.224 58.272 56.048 0.001 0.000 1.302 111 H CB -0.450 29.321 29.762 0.015 0.000 1.373 111 H HN 0.414 nan 8.280 nan 0.000 0.497 112 I N 0.235 120.881 120.570 0.127 0.000 2.226 112 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 112 I C 2.615 178.720 176.117 -0.019 0.000 1.100 112 I CA 1.716 63.053 61.300 0.060 0.000 1.374 112 I CB -0.353 37.695 38.000 0.080 0.000 1.057 112 I HN 0.490 nan 8.210 nan 0.000 0.413 113 E N 1.143 121.334 120.200 -0.014 0.000 2.051 113 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 113 E C 2.290 178.850 176.600 -0.068 0.000 0.991 113 E CA 1.411 57.793 56.400 -0.030 0.000 0.799 113 E CB -0.046 29.645 29.700 -0.016 0.000 0.748 113 E HN 0.484 nan 8.360 nan 0.000 0.449 114 A N 1.351 124.110 122.820 -0.100 0.000 1.877 114 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 114 A C 2.153 179.627 177.584 -0.185 0.000 1.186 114 A CA 1.289 53.243 52.037 -0.140 0.000 0.620 114 A CB -0.540 18.367 19.000 -0.156 0.000 0.822 114 A HN 0.324 nan 8.150 nan 0.000 0.443 115 I N 1.097 121.524 120.570 -0.239 0.000 2.226 115 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 115 I C 2.898 178.939 176.117 -0.127 0.000 1.100 115 I CA 2.061 63.234 61.300 -0.211 0.000 1.374 115 I CB -1.368 36.498 38.000 -0.224 0.000 1.057 115 I HN 0.568 nan 8.210 nan 0.000 0.413 116 S N 0.686 116.333 115.700 -0.089 0.000 2.382 116 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 116 S C 1.826 176.388 174.600 -0.064 0.000 1.027 116 S CA 0.890 59.059 58.200 -0.052 0.000 0.991 116 S CB -0.308 62.875 63.200 -0.028 0.000 0.823 116 S HN 0.425 nan 8.310 nan 0.000 0.469 117 Q N 1.296 121.044 119.800 -0.087 0.000 2.083 117 Q HA 0.182 4.522 4.340 -0.000 0.000 0.198 117 Q C 2.450 178.328 176.000 -0.204 0.000 0.969 117 Q CA 1.084 56.834 55.803 -0.089 0.000 0.838 117 Q CB -0.701 27.994 28.738 -0.072 0.000 0.900 117 Q HN 0.580 nan 8.270 nan 0.000 0.436 118 L N 0.389 121.431 121.223 -0.301 0.000 2.131 118 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 118 L C 2.438 178.970 176.870 -0.564 0.000 1.092 118 L CA 0.963 55.460 54.840 -0.571 0.000 0.759 118 L CB -0.657 41.069 42.059 -0.555 0.000 0.903 118 L HN 0.112 nan 8.230 nan 0.000 0.435 119 A N -0.355 122.332 122.820 -0.223 0.000 1.933 119 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 119 A C 2.245 179.809 177.584 -0.033 0.000 1.175 119 A CA 1.565 53.571 52.037 -0.051 0.000 0.628 119 A CB -0.406 18.596 19.000 0.003 0.000 0.814 119 A HN 0.472 nan 8.150 nan 0.000 0.444 120 Q N -1.166 118.605 119.800 -0.048 0.000 2.079 120 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 120 Q C 2.116 178.147 176.000 0.052 0.000 0.974 120 Q CA 1.400 57.228 55.803 0.043 0.000 0.840 120 Q CB -0.344 28.461 28.738 0.111 0.000 0.898 120 Q HN 0.604 nan 8.270 nan 0.000 0.430 121 L N 0.044 121.154 121.223 -0.188 0.000 1.989 121 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 121 L C 1.836 178.658 176.870 -0.080 0.000 1.071 121 L CA 1.826 56.442 54.840 -0.373 0.000 0.749 121 L CB -0.543 41.010 42.059 -0.843 0.000 0.890 121 L HN 0.098 nan 8.230 nan 0.000 0.431 122 F N -0.299 119.600 119.950 -0.084 0.000 2.365 122 F HA -0.093 4.434 4.527 0.000 0.000 0.300 122 F C 2.094 177.883 175.800 -0.018 0.000 1.090 122 F CA 1.124 59.093 58.000 -0.052 0.000 1.408 122 F CB -1.076 37.892 39.000 -0.054 0.000 1.060 122 F HN 0.263 nan 8.300 nan 0.000 0.534 123 D N -0.845 119.653 120.400 0.164 0.000 2.328 123 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 123 D C -0.184 176.173 176.300 0.096 0.000 1.066 123 D CA 0.472 54.537 54.000 0.108 0.000 0.861 123 D CB -0.054 40.796 40.800 0.083 0.000 0.912 123 D HN -0.052 nan 8.370 nan 0.000 0.521 124 T N 0.333 114.955 114.554 0.114 0.000 3.053 124 T HA 0.462 4.812 4.350 -0.000 0.000 0.363 124 T C 1.163 175.920 174.700 0.096 0.000 1.239 124 T CA -0.281 61.886 62.100 0.112 0.000 1.071 124 T CB 1.404 70.376 68.868 0.173 0.000 1.089 124 T HN 0.022 nan 8.240 nan 0.000 0.527 125 A N 2.747 125.608 122.820 0.069 0.000 1.978 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 125 A C 2.453 180.069 177.584 0.053 0.000 1.170 125 A CA 2.048 54.118 52.037 0.054 0.000 0.636 125 A CB -0.676 18.346 19.000 0.037 0.000 0.810 125 A HN 0.771 nan 8.150 nan 0.000 0.448 126 S N 0.128 115.861 115.700 0.055 0.000 2.382 126 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 126 S C 1.360 175.999 174.600 0.064 0.000 1.027 126 S CA 1.404 59.634 58.200 0.051 0.000 0.991 126 S CB -0.426 62.800 63.200 0.044 0.000 0.823 126 S HN 0.541 nan 8.310 nan 0.000 0.469 127 D N 1.358 121.813 120.400 0.092 0.000 2.162 127 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 127 D C 2.180 178.526 176.300 0.078 0.000 0.967 127 D CA 0.722 54.787 54.000 0.108 0.000 0.840 127 D CB -0.471 40.446 40.800 0.195 0.000 0.972 127 D HN 0.316 nan 8.370 nan 0.000 0.482 128 V N 1.089 121.051 119.914 0.079 0.000 2.287 128 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 128 V C 2.565 178.688 176.094 0.048 0.000 1.053 128 V CA 1.671 64.016 62.300 0.074 0.000 1.027 128 V CB -0.470 31.400 31.823 0.079 0.000 0.646 128 V HN 0.115 nan 8.190 nan 0.000 0.447 129 Q N 0.527 120.352 119.800 0.042 0.000 2.084 129 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 129 Q C 2.125 178.144 176.000 0.032 0.000 0.978 129 Q CA 2.214 58.035 55.803 0.031 0.000 0.844 129 Q CB -0.661 28.093 28.738 0.027 0.000 0.898 129 Q HN 0.592 nan 8.270 nan 0.000 0.426 130 A N 0.010 122.854 122.820 0.039 0.000 1.940 130 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 130 A C 2.095 179.700 177.584 0.036 0.000 1.176 130 A CA 1.502 53.562 52.037 0.038 0.000 0.631 130 A CB -0.706 18.321 19.000 0.045 0.000 0.814 130 A HN 0.458 nan 8.150 nan 0.000 0.446 131 L N -0.921 120.325 121.223 0.038 0.000 2.072 131 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 131 L C 2.468 179.357 176.870 0.031 0.000 1.079 131 L CA 0.753 55.615 54.840 0.035 0.000 0.752 131 L CB -0.470 41.613 42.059 0.039 0.000 0.906 131 L HN 0.346 nan 8.230 nan 0.000 0.436 132 L N -0.101 121.139 121.223 0.028 0.000 2.131 132 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 132 L C 1.869 178.753 176.870 0.022 0.000 1.092 132 L CA 0.906 55.759 54.840 0.021 0.000 0.759 132 L CB -0.487 41.580 42.059 0.014 0.000 0.903 132 L HN 0.357 nan 8.230 nan 0.000 0.435 133 N N 0.112 118.826 118.700 0.023 0.000 2.412 133 N HA 0.080 4.819 4.740 -0.000 0.000 0.184 133 N C 0.578 176.102 175.510 0.023 0.000 1.101 133 N CA 0.349 53.411 53.050 0.022 0.000 0.881 133 N CB -0.018 38.481 38.487 0.021 0.000 0.969 133 N HN 0.157 nan 8.380 nan 0.000 0.459 134 A N 0.876 123.711 122.820 0.025 0.000 2.511 134 A HA 0.117 4.437 4.320 -0.000 0.000 0.242 134 A C 1.019 178.618 177.584 0.024 0.000 1.069 134 A CA 0.275 52.327 52.037 0.025 0.000 0.763 134 A CB 0.448 19.464 19.000 0.027 0.000 1.001 134 A HN -0.019 nan 8.150 nan 0.000 0.498 135 K N 0.590 121.003 120.400 0.022 0.000 2.391 135 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 135 K C 0.575 177.187 176.600 0.020 0.000 1.087 135 K CA 1.235 57.534 56.287 0.021 0.000 1.012 135 K CB 0.238 32.749 32.500 0.018 0.000 0.925 135 K HN 0.916 nan 8.250 nan 0.000 0.547 136 T N -2.831 111.735 114.554 0.020 0.000 2.841 136 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 136 T C -2.526 172.186 174.700 0.020 0.000 1.166 136 T CA -1.732 60.380 62.100 0.019 0.000 1.007 136 T CB 2.446 71.324 68.868 0.016 0.000 1.253 136 T HN -0.351 nan 8.240 nan 0.000 0.511 137 P HA -0.001 nan 4.420 nan 0.000 0.218 137 P C 1.573 178.884 177.300 0.018 0.000 1.149 137 P CA 0.996 64.107 63.100 0.018 0.000 0.817 137 P CB 0.082 31.792 31.700 0.016 0.000 0.785 138 Q N -0.493 119.317 119.800 0.017 0.000 2.124 138 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 138 Q C 1.659 177.670 176.000 0.019 0.000 0.977 138 Q CA 1.311 57.123 55.803 0.016 0.000 0.850 138 Q CB -0.532 28.214 28.738 0.014 0.000 0.901 138 Q HN 0.293 nan 8.270 nan 0.000 0.429 139 D N 0.566 120.978 120.400 0.020 0.000 2.123 139 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 139 D C 1.817 178.133 176.300 0.027 0.000 0.992 139 D CA 1.050 55.064 54.000 0.023 0.000 0.833 139 D CB -0.149 40.665 40.800 0.023 0.000 0.954 139 D HN 0.276 nan 8.370 nan 0.000 0.455 140 I N 0.483 121.068 120.570 0.025 0.000 2.202 140 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 140 I C 2.438 178.572 176.117 0.028 0.000 1.091 140 I CA 0.631 61.946 61.300 0.025 0.000 1.368 140 I CB -0.166 37.847 38.000 0.021 0.000 1.058 140 I HN -0.040 nan 8.210 nan 0.000 0.410 141 L N -0.093 121.145 121.223 0.025 0.000 2.131 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 141 L C 2.635 179.527 176.870 0.036 0.000 1.092 141 L CA 1.034 55.891 54.840 0.028 0.000 0.759 141 L CB -0.521 41.550 42.059 0.021 0.000 0.903 141 L HN 0.203 nan 8.230 nan 0.000 0.435 142 S N -0.611 115.110 115.700 0.034 0.000 2.382 142 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 142 S C 2.006 176.639 174.600 0.055 0.000 1.027 142 S CA 1.108 59.329 58.200 0.036 0.000 0.991 142 S CB -0.084 63.133 63.200 0.029 0.000 0.823 142 S HN 0.183 nan 8.310 nan 0.000 0.469 143 V N 2.202 122.156 119.914 0.067 0.000 2.270 143 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 143 V C 2.149 178.352 176.094 0.182 0.000 1.043 143 V CA 1.152 63.519 62.300 0.111 0.000 1.014 143 V CB -0.579 31.296 31.823 0.087 0.000 0.645 143 V HN 0.416 nan 8.190 nan 0.000 0.447 144 I N 1.016 121.660 120.570 0.123 0.000 2.423 144 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 144 I C 2.589 178.805 176.117 0.165 0.000 1.151 144 I CA 1.702 63.088 61.300 0.144 0.000 1.421 144 I CB -1.681 36.349 38.000 0.049 0.000 1.079 144 I HN 0.321 nan 8.210 nan 0.000 0.431 145 A N 0.732 123.611 122.820 0.098 0.000 2.178 145 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 145 A C 2.158 179.752 177.584 0.016 0.000 1.157 145 A CA 0.994 53.060 52.037 0.049 0.000 0.689 145 A CB -0.561 18.454 19.000 0.026 0.000 0.787 145 A HN 0.417 nan 8.150 nan 0.000 0.465 146 R N -1.986 118.525 120.500 0.018 0.000 2.388 146 R HA 0.304 4.643 4.340 -0.000 0.000 0.247 146 R C -0.832 175.139 176.300 -0.548 0.000 0.931 146 R CA -0.028 55.946 56.100 -0.210 0.000 1.082 146 R CB 0.035 30.189 30.300 -0.243 0.000 1.135 146 R HN 0.593 nan 8.270 nan 0.000 0.525 147 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 147 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 147 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 147 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 147 Y HN 0.000 nan 8.280 nan 0.000 0.758