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 2gro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPQVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N -0.358 115.362 115.700 0.034 0.000 2.577 2 S HA 0.224 4.809 4.470 0.192 0.000 0.219 2 S C 1.801 176.430 174.600 0.047 0.000 0.962 2 S CA 0.490 58.719 58.200 0.048 0.000 0.921 2 S CB 0.353 63.583 63.200 0.049 0.000 0.789 2 S HN 0.811 nan 8.310 nan 0.000 0.497 3 G N 2.812 111.634 108.800 0.035 0.000 2.513 3 G HA2 -0.245 3.830 3.960 0.192 0.000 0.219 3 G HA3 -0.245 3.830 3.960 0.192 0.000 0.219 3 G C 1.209 176.130 174.900 0.035 0.000 1.160 3 G CA 0.980 46.098 45.100 0.031 0.000 0.767 3 G HN 0.545 nan 8.290 nan 0.000 0.571 4 I N 1.211 121.803 120.570 0.037 0.000 2.202 4 I HA -0.122 4.163 4.170 0.192 0.000 0.242 4 I C 3.315 179.464 176.117 0.055 0.000 1.091 4 I CA 0.921 62.240 61.300 0.033 0.000 1.368 4 I CB -0.343 37.670 38.000 0.021 0.000 1.058 4 I HN 0.249 nan 8.210 nan 0.000 0.410 5 A N 1.221 124.097 122.820 0.094 0.000 1.908 5 A HA -0.164 4.271 4.320 0.192 0.000 0.218 5 A C 2.310 179.970 177.584 0.126 0.000 1.181 5 A CA 1.477 53.625 52.037 0.185 0.000 0.627 5 A CB -0.909 18.227 19.000 0.227 0.000 0.818 5 A HN 0.391 nan 8.150 nan 0.000 0.445 6 L N -0.574 120.693 121.223 0.074 0.000 2.131 6 L HA -0.151 4.304 4.340 0.192 0.000 0.210 6 L C 2.817 179.716 176.870 0.049 0.000 1.092 6 L CA 1.325 56.195 54.840 0.049 0.000 0.759 6 L CB -0.454 41.627 42.059 0.037 0.000 0.903 6 L HN 0.323 nan 8.230 nan 0.000 0.435 7 S N -0.281 115.447 115.700 0.047 0.000 2.355 7 S HA -0.199 4.386 4.470 0.192 0.000 0.222 7 S C 2.026 176.656 174.600 0.049 0.000 1.031 7 S CA 1.454 59.678 58.200 0.040 0.000 0.993 7 S CB -0.182 63.035 63.200 0.028 0.000 0.859 7 S HN 0.329 nan 8.310 nan 0.000 0.453 8 R N 1.606 122.141 120.500 0.057 0.000 2.073 8 R HA 0.073 4.528 4.340 0.192 0.000 0.234 8 R C 1.996 178.355 176.300 0.097 0.000 1.134 8 R CA 1.435 57.575 56.100 0.068 0.000 0.952 8 R CB -0.893 29.436 30.300 0.049 0.000 0.850 8 R HN 0.369 nan 8.270 nan 0.000 0.433 9 L N 0.235 121.511 121.223 0.088 0.000 2.083 9 L HA -0.068 4.387 4.340 0.192 0.000 0.209 9 L C 2.572 179.536 176.870 0.157 0.000 1.083 9 L CA 1.299 56.170 54.840 0.051 0.000 0.752 9 L CB -0.633 41.384 42.059 -0.070 0.000 0.899 9 L HN 0.392 nan 8.230 nan 0.000 0.433 10 A N -0.765 122.117 122.820 0.104 0.000 1.933 10 A HA -0.204 4.231 4.320 0.192 0.000 0.218 10 A C 2.271 179.921 177.584 0.110 0.000 1.175 10 A CA 1.280 53.372 52.037 0.091 0.000 0.628 10 A CB -0.287 18.745 19.000 0.053 0.000 0.814 10 A HN 0.370 nan 8.150 nan 0.000 0.444 11 Q N -0.152 119.709 119.800 0.102 0.000 2.123 11 Q HA -0.106 4.349 4.340 0.192 0.000 0.199 11 Q C 1.814 177.901 176.000 0.145 0.000 0.966 11 Q CA 1.395 57.259 55.803 0.102 0.000 0.845 11 Q CB -0.374 28.408 28.738 0.073 0.000 0.907 11 Q HN 0.800 nan 8.270 nan 0.000 0.439 12 E N 0.507 120.807 120.200 0.167 0.000 2.106 12 E HA -0.170 4.295 4.350 0.192 0.000 0.192 12 E C 2.070 178.889 176.600 0.364 0.000 0.984 12 E CA 0.573 57.098 56.400 0.208 0.000 0.806 12 E CB -0.073 29.688 29.700 0.102 0.000 0.750 12 E HN 0.218 nan 8.360 nan 0.000 0.458 13 R N 1.698 122.450 120.500 0.420 0.000 2.073 13 R HA -0.143 4.312 4.340 0.192 0.000 0.234 13 R C 2.046 178.522 176.300 0.293 0.000 1.134 13 R CA 1.509 57.855 56.100 0.410 0.000 0.952 13 R CB 0.051 30.442 30.300 0.152 0.000 0.850 13 R HN -0.020 nan 8.270 nan 0.000 0.433 14 K N 0.085 120.604 120.400 0.198 0.000 2.063 14 K HA -0.135 4.300 4.320 0.192 0.000 0.208 14 K C 2.157 178.859 176.600 0.171 0.000 1.048 14 K CA 1.554 57.932 56.287 0.151 0.000 0.928 14 K CB -0.203 32.358 32.500 0.103 0.000 0.713 14 K HN 0.266 nan 8.250 nan 0.000 0.442 15 A N 1.593 124.528 122.820 0.193 0.000 1.877 15 A HA -0.191 4.244 4.320 0.192 0.000 0.216 15 A C 1.941 179.659 177.584 0.223 0.000 1.186 15 A CA 1.142 53.283 52.037 0.174 0.000 0.620 15 A CB -0.957 18.142 19.000 0.165 0.000 0.822 15 A HN 0.618 nan 8.150 nan 0.000 0.443 16 W N 1.011 122.403 121.300 0.154 0.000 2.358 16 W HA -0.180 4.596 4.660 0.194 0.000 0.303 16 W C 2.138 178.805 176.519 0.247 0.000 1.208 16 W CA 1.893 59.352 57.345 0.190 0.000 1.274 16 W CB -0.307 29.278 29.460 0.208 0.000 1.138 16 W HN 0.335 nan 8.180 nan 0.000 0.515 17 R N 0.264 120.959 120.500 0.324 0.000 2.120 17 R HA -0.163 4.292 4.340 0.192 0.000 0.234 17 R C 2.332 178.704 176.300 0.120 0.000 1.123 17 R CA 1.626 57.862 56.100 0.227 0.000 0.975 17 R CB -0.443 29.974 30.300 0.195 0.000 0.866 17 R HN 0.103 nan 8.270 nan 0.000 0.446 18 K N 0.400 120.850 120.400 0.084 0.000 2.103 18 K HA -0.096 4.339 4.320 0.192 0.000 0.204 18 K C -0.439 176.137 176.600 -0.040 0.000 1.052 18 K CA 1.248 57.551 56.287 0.027 0.000 0.945 18 K CB 0.295 32.815 32.500 0.034 0.000 0.722 18 K HN -0.028 nan 8.250 nan 0.000 0.443 19 D N -0.330 120.022 120.400 -0.080 0.000 2.871 19 D HA 0.122 4.877 4.640 0.192 0.000 0.209 19 D C -1.666 174.447 176.300 -0.311 0.000 1.292 19 D CA -0.665 53.217 54.000 -0.197 0.000 0.869 19 D CB 0.783 41.508 40.800 -0.126 0.000 1.663 19 D HN 0.331 nan 8.370 nan 0.000 0.557 20 H N 0.974 119.745 119.070 -0.499 0.000 3.017 20 H HA 0.585 5.256 4.556 0.192 0.000 0.346 20 H C -2.926 172.128 175.328 -0.456 0.000 1.286 20 H CA -1.834 53.721 56.048 -0.820 0.000 1.120 20 H CB 0.878 29.424 29.762 -2.028 0.000 1.860 20 H HN 0.151 nan 8.280 nan 0.000 0.542 21 P HA 0.033 nan 4.420 nan 0.000 0.268 21 P C -0.193 177.250 177.300 0.238 0.000 1.204 21 P CA -0.115 62.932 63.100 -0.088 0.000 0.768 21 P CB 0.484 31.963 31.700 -0.369 0.000 0.842 22 F N 2.504 122.525 119.950 0.119 0.000 2.607 22 F HA 0.297 4.940 4.527 0.193 0.000 0.374 22 F C 1.585 177.595 175.800 0.351 0.000 1.104 22 F CA 1.898 60.003 58.000 0.176 0.000 1.296 22 F CB 0.014 39.067 39.000 0.088 0.000 1.085 22 F HN 0.751 nan 8.300 nan 0.000 0.584 23 G N 3.982 112.387 108.800 -0.658 0.000 2.241 23 G HA2 -0.305 3.770 3.960 0.192 0.000 0.244 23 G HA3 -0.305 3.770 3.960 0.192 0.000 0.244 23 G C 0.124 174.985 174.900 -0.064 0.000 0.998 23 G CA 0.000 44.828 45.100 -0.453 0.000 0.621 23 G HN 0.575 nan 8.290 nan 0.000 0.519 24 F N 0.521 120.529 119.950 0.097 0.000 2.371 24 F HA 0.654 5.296 4.527 0.191 0.000 0.329 24 F C 0.726 176.709 175.800 0.305 0.000 1.107 24 F CA -0.611 57.547 58.000 0.263 0.000 1.137 24 F CB 1.787 41.075 39.000 0.479 0.000 1.214 24 F HN 0.030 nan 8.300 nan 0.000 0.536 25 V N 1.298 121.464 119.914 0.421 0.000 2.709 25 V HA 0.841 5.076 4.120 0.192 0.000 0.308 25 V C -0.878 175.268 176.094 0.087 0.000 1.062 25 V CA -1.023 61.433 62.300 0.260 0.000 0.901 25 V CB 1.688 33.580 31.823 0.115 0.000 1.003 25 V HN 0.885 nan 8.190 nan 0.000 0.425 26 A N 4.007 126.779 122.820 -0.080 0.000 2.604 26 A HA 0.771 5.206 4.320 0.192 0.000 0.285 26 A C -1.068 176.414 177.584 -0.170 0.000 1.095 26 A CA -0.367 51.485 52.037 -0.309 0.000 0.842 26 A CB 1.431 19.726 19.000 -1.176 0.000 1.385 26 A HN 1.680 nan 8.150 nan 0.000 0.404 27 V N -0.227 119.622 119.914 -0.109 0.000 2.760 27 V HA 0.823 5.058 4.120 0.192 0.000 0.309 27 V C -3.243 172.527 176.094 -0.539 0.000 1.077 27 V CA -2.627 59.465 62.300 -0.346 0.000 0.910 27 V CB 1.828 33.544 31.823 -0.177 0.000 1.008 27 V HN 0.468 nan 8.190 nan 0.000 0.424 28 P HA 0.263 nan 4.420 nan 0.000 0.268 28 P C 0.435 177.501 177.300 -0.389 0.000 1.205 28 P CA 0.371 62.906 63.100 -0.942 0.000 0.771 28 P CB 0.504 31.626 31.700 -0.964 0.000 0.858 29 T N 0.667 115.088 114.554 -0.221 0.000 2.732 29 T HA 0.332 4.797 4.350 0.192 0.000 0.287 29 T C 0.111 174.743 174.700 -0.112 0.000 0.993 29 T CA -0.618 61.411 62.100 -0.117 0.000 0.966 29 T CB 0.420 69.257 68.868 -0.050 0.000 1.047 29 T HN 0.115 nan 8.240 nan 0.000 0.527 30 K N 1.579 121.934 120.400 -0.074 0.000 2.203 30 K HA 0.452 4.887 4.320 0.192 0.000 0.251 30 K C -0.132 176.444 176.600 -0.040 0.000 0.944 30 K CA -0.843 55.407 56.287 -0.061 0.000 0.829 30 K CB 1.301 33.770 32.500 -0.052 0.000 1.125 30 K HN 0.553 nan 8.250 nan 0.000 0.430 31 N N 1.569 120.249 118.700 -0.034 0.000 2.408 31 N HA 0.181 5.036 4.740 0.192 0.000 0.260 31 N C -1.732 173.767 175.510 -0.019 0.000 1.242 31 N CA -1.472 51.565 53.050 -0.022 0.000 0.959 31 N CB 0.364 38.840 38.487 -0.018 0.000 1.201 31 N HN 0.134 nan 8.380 nan 0.000 0.511 32 P HA -0.129 nan 4.420 nan 0.000 0.218 32 P C 0.514 177.807 177.300 -0.012 0.000 1.148 32 P CA 1.228 64.321 63.100 -0.012 0.000 0.822 32 P CB 0.106 31.800 31.700 -0.008 0.000 0.784 33 D N -1.814 118.579 120.400 -0.012 0.000 2.363 33 D HA 0.032 4.787 4.640 0.192 0.000 0.226 33 D C 1.450 177.742 176.300 -0.014 0.000 1.020 33 D CA 0.810 54.803 54.000 -0.011 0.000 0.892 33 D CB -0.804 39.990 40.800 -0.010 0.000 0.900 33 D HN 0.256 nan 8.370 nan 0.000 0.531 34 G N 0.062 108.851 108.800 -0.018 0.000 2.234 34 G HA2 -0.286 3.789 3.960 0.192 0.000 0.235 34 G HA3 -0.286 3.789 3.960 0.192 0.000 0.235 34 G C 0.595 175.477 174.900 -0.029 0.000 0.997 34 G CA 0.476 45.562 45.100 -0.022 0.000 0.623 34 G HN 0.787 nan 8.290 nan 0.000 0.514 35 T N -0.620 113.917 114.554 -0.028 0.000 2.813 35 T HA 0.638 5.103 4.350 0.192 0.000 0.297 35 T C 0.892 175.564 174.700 -0.047 0.000 1.036 35 T CA -0.260 61.820 62.100 -0.033 0.000 1.044 35 T CB 1.133 69.986 68.868 -0.024 0.000 0.993 35 T HN 0.301 nan 8.240 nan 0.000 0.535 36 M N 2.033 121.597 119.600 -0.061 0.000 2.233 36 M HA 0.157 4.752 4.480 0.192 0.000 0.350 36 M C 0.653 176.908 176.300 -0.075 0.000 1.176 36 M CA 0.071 55.316 55.300 -0.092 0.000 1.150 36 M CB 0.329 32.855 32.600 -0.122 0.000 1.530 36 M HN 0.788 nan 8.290 nan 0.000 0.459 37 N N 3.510 122.158 118.700 -0.087 0.000 2.699 37 N HA 0.248 5.103 4.740 0.192 0.000 0.232 37 N C 0.371 175.856 175.510 -0.041 0.000 1.027 37 N CA -0.327 52.698 53.050 -0.041 0.000 0.920 37 N CB 0.585 39.059 38.487 -0.021 0.000 1.148 37 N HN 0.720 nan 8.380 nan 0.000 0.509 38 L N 2.220 123.436 121.223 -0.013 0.000 2.456 38 L HA -0.048 4.407 4.340 0.192 0.000 0.224 38 L C 1.640 178.666 176.870 0.260 0.000 1.148 38 L CA 0.551 55.435 54.840 0.075 0.000 0.825 38 L CB -0.098 41.997 42.059 0.060 0.000 0.937 38 L HN 0.707 nan 8.230 nan 0.000 0.450 39 M N -1.279 118.436 119.600 0.192 0.000 2.556 39 M HA 0.105 4.700 4.480 0.192 0.000 0.245 39 M C 0.367 176.895 176.300 0.379 0.000 1.128 39 M CA 0.532 55.988 55.300 0.261 0.000 1.069 39 M CB -0.772 31.911 32.600 0.139 0.000 1.469 39 M HN 0.093 nan 8.290 nan 0.000 0.494 40 N N 0.133 119.047 118.700 0.357 0.000 2.549 40 N HA 0.165 5.020 4.740 0.192 0.000 0.281 40 N C -2.299 173.412 175.510 0.335 0.000 1.084 40 N CA -0.114 53.096 53.050 0.266 0.000 0.862 40 N CB 1.084 39.631 38.487 0.099 0.000 1.333 40 N HN -0.079 nan 8.380 nan 0.000 0.523 41 W N 1.345 122.648 121.300 0.006 0.000 2.551 41 W HA 0.470 5.245 4.660 0.192 0.000 0.330 41 W C 0.366 176.831 176.519 -0.089 0.000 1.063 41 W CA -0.613 56.710 57.345 -0.037 0.000 1.222 41 W CB 0.961 30.410 29.460 -0.017 0.000 1.349 41 W HN 0.284 nan 8.180 nan 0.000 0.536 42 E N 1.822 122.089 120.200 0.111 0.000 2.109 42 E HA 0.470 4.935 4.350 0.192 0.000 0.278 42 E C -0.802 175.815 176.600 0.029 0.000 0.954 42 E CA -0.272 56.149 56.400 0.035 0.000 0.779 42 E CB 0.750 30.450 29.700 -0.000 0.000 1.093 42 E HN 0.316 nan 8.360 nan 0.000 0.401 43 C N 2.245 121.547 119.300 0.004 0.000 2.822 43 C HA 0.961 5.536 4.460 0.192 0.000 0.341 43 C C -0.279 174.717 174.990 0.010 0.000 1.301 43 C CA -0.696 58.317 59.018 -0.008 0.000 1.706 43 C CB 1.259 28.965 27.740 -0.055 0.000 2.178 43 C HN 0.779 nan 8.230 nan 0.000 0.481 44 A N 0.812 123.655 122.820 0.038 0.000 2.459 44 A HA 0.828 5.263 4.320 0.192 0.000 0.296 44 A C -1.334 176.249 177.584 -0.000 0.000 1.039 44 A CA -0.246 51.810 52.037 0.032 0.000 0.698 44 A CB 0.657 19.660 19.000 0.005 0.000 1.261 44 A HN 0.772 nan 8.150 nan 0.000 0.405 45 I N 4.034 124.601 120.570 -0.005 0.000 2.389 45 I HA 0.406 4.691 4.170 0.192 0.000 0.288 45 I C -2.306 173.706 176.117 -0.175 0.000 0.999 45 I CA -2.236 58.935 61.300 -0.214 0.000 1.129 45 I CB 2.750 40.789 38.000 0.064 0.000 1.288 45 I HN 0.438 nan 8.210 nan 0.000 0.444 46 P HA 0.167 nan 4.420 nan 0.000 0.284 46 P C -0.019 177.307 177.300 0.043 0.000 1.253 46 P CA -0.167 62.820 63.100 -0.188 0.000 0.800 46 P CB 1.203 32.751 31.700 -0.254 0.000 0.961 47 G N 3.374 112.333 108.800 0.265 0.000 2.491 47 G HA2 0.069 4.144 3.960 0.192 0.000 0.238 47 G HA3 0.069 4.144 3.960 0.192 0.000 0.238 47 G C 0.090 175.141 174.900 0.252 0.000 1.277 47 G CA -0.468 44.887 45.100 0.425 0.000 0.851 47 G HN 0.364 nan 8.290 nan 0.000 0.573 48 K N 1.079 121.619 120.400 0.233 0.000 2.401 48 K HA 0.054 4.489 4.320 0.192 0.000 0.278 48 K C 0.539 177.259 176.600 0.199 0.000 1.018 48 K CA -0.132 56.272 56.287 0.194 0.000 0.981 48 K CB 1.340 33.936 32.500 0.160 0.000 0.933 48 K HN 0.556 nan 8.250 nan 0.000 0.477 49 K N 0.318 120.819 120.400 0.169 0.000 2.350 49 K HA 0.073 4.508 4.320 0.192 0.000 0.279 49 K C 0.735 177.417 176.600 0.137 0.000 1.027 49 K CA 0.966 57.342 56.287 0.148 0.000 0.969 49 K CB 0.295 32.873 32.500 0.131 0.000 0.954 49 K HN 0.771 nan 8.250 nan 0.000 0.474 50 G N 2.024 110.901 108.800 0.128 0.000 2.175 50 G HA2 -0.254 3.821 3.960 0.192 0.000 0.244 50 G HA3 -0.254 3.821 3.960 0.192 0.000 0.244 50 G C 0.008 174.991 174.900 0.138 0.000 0.982 50 G CA 0.427 45.597 45.100 0.116 0.000 0.641 50 G HN 0.874 nan 8.290 nan 0.000 0.527 51 T N -3.283 111.380 114.554 0.182 0.000 2.926 51 T HA 0.724 5.189 4.350 0.192 0.000 0.289 51 T C -1.771 173.073 174.700 0.240 0.000 1.054 51 T CA -1.148 61.096 62.100 0.240 0.000 1.015 51 T CB 2.777 71.842 68.868 0.329 0.000 1.167 51 T HN -0.146 nan 8.240 nan 0.000 0.526 52 P HA 0.084 nan 4.420 nan 0.000 0.228 52 P C 0.083 177.364 177.300 -0.033 0.000 1.151 52 P CA 0.582 63.708 63.100 0.043 0.000 0.770 52 P CB -0.096 31.574 31.700 -0.049 0.000 0.786 53 W N -0.037 121.345 121.300 0.137 0.000 3.197 53 W HA 0.167 4.937 4.660 0.183 0.000 0.274 53 W C 0.790 177.454 176.519 0.243 0.000 1.297 53 W CA -0.253 57.223 57.345 0.218 0.000 1.662 53 W CB -0.671 28.892 29.460 0.173 0.000 1.106 53 W HN -0.026 nan 8.180 nan 0.000 0.663 54 E N 0.466 120.864 120.200 0.331 0.000 2.502 54 E HA 0.222 4.687 4.350 0.192 0.000 0.261 54 E C 1.519 178.214 176.600 0.157 0.000 0.974 54 E CA 1.462 57.996 56.400 0.224 0.000 0.936 54 E CB 0.276 30.074 29.700 0.163 0.000 0.926 54 E HN 0.277 nan 8.360 nan 0.000 0.459 55 G N 2.586 111.455 108.800 0.116 0.000 2.268 55 G HA2 -0.250 3.825 3.960 0.192 0.000 0.240 55 G HA3 -0.250 3.825 3.960 0.192 0.000 0.240 55 G C 0.432 175.325 174.900 -0.010 0.000 1.010 55 G CA -0.036 45.094 45.100 0.051 0.000 0.618 55 G HN 0.926 nan 8.290 nan 0.000 0.516 56 G N -0.436 108.356 108.800 -0.013 0.000 2.448 56 G HA2 0.666 4.741 3.960 0.192 0.000 0.285 56 G HA3 0.666 4.741 3.960 0.192 0.000 0.285 56 G C -0.799 173.751 174.900 -0.583 0.000 1.176 56 G CA -0.233 44.666 45.100 -0.335 0.000 0.852 56 G HN 1.016 nan 8.290 nan 0.000 0.530 57 L N 1.699 122.504 121.223 -0.697 0.000 2.345 57 L HA 0.600 5.055 4.340 0.192 0.000 0.274 57 L C -1.406 175.111 176.870 -0.588 0.000 0.999 57 L CA -1.050 53.504 54.840 -0.476 0.000 0.849 57 L CB 0.789 42.720 42.059 -0.214 0.000 1.220 57 L HN 0.345 nan 8.230 nan 0.000 0.422 58 F N 4.659 124.612 119.950 0.005 0.000 2.371 58 F HA 0.479 5.124 4.527 0.196 0.000 0.363 58 F C 0.586 176.427 175.800 0.069 0.000 1.122 58 F CA -0.772 57.209 58.000 -0.032 0.000 1.129 58 F CB 0.604 39.591 39.000 -0.021 0.000 1.173 58 F HN 0.218 nan 8.300 nan 0.000 0.489 59 K N 5.395 125.858 120.400 0.106 0.000 2.298 59 K HA 0.615 5.050 4.320 0.192 0.000 0.280 59 K C -0.357 176.327 176.600 0.141 0.000 1.032 59 K CA -0.345 55.994 56.287 0.086 0.000 0.958 59 K CB 1.434 33.943 32.500 0.014 0.000 0.978 59 K HN 0.804 nan 8.250 nan 0.000 0.472 60 L N -1.323 119.906 121.223 0.010 0.000 2.469 60 L HA 0.618 5.073 4.340 0.192 0.000 0.256 60 L C -0.790 176.005 176.870 -0.125 0.000 1.006 60 L CA -1.250 53.511 54.840 -0.132 0.000 0.832 60 L CB 2.222 43.998 42.059 -0.472 0.000 1.421 60 L HN 0.471 nan 8.230 nan 0.000 0.410 61 R N 2.000 122.410 120.500 -0.150 0.000 2.514 61 R HA 0.734 5.189 4.340 0.192 0.000 0.301 61 R C -1.392 174.786 176.300 -0.203 0.000 0.962 61 R CA -0.710 55.319 56.100 -0.119 0.000 0.882 61 R CB 1.770 32.021 30.300 -0.083 0.000 1.143 61 R HN 0.845 nan 8.270 nan 0.000 0.452 62 M N 5.895 125.377 119.600 -0.198 0.000 2.114 62 M HA 0.350 4.945 4.480 0.192 0.000 0.332 62 M C -1.136 174.884 176.300 -0.466 0.000 1.014 62 M CA -0.562 54.485 55.300 -0.423 0.000 0.956 62 M CB 1.673 33.970 32.600 -0.506 0.000 1.551 62 M HN 0.363 nan 8.290 nan 0.000 0.427 63 L N 4.151 125.033 121.223 -0.569 0.000 2.305 63 L HA 0.584 5.039 4.340 0.192 0.000 0.284 63 L C -1.161 175.327 176.870 -0.638 0.000 1.013 63 L CA -0.493 54.096 54.840 -0.417 0.000 0.819 63 L CB 1.033 42.948 42.059 -0.240 0.000 1.227 63 L HN 0.531 nan 8.230 nan 0.000 0.417 64 F N 1.976 121.775 119.950 -0.251 0.000 2.421 64 F HA 0.451 5.097 4.527 0.197 0.000 0.337 64 F C 0.565 176.267 175.800 -0.163 0.000 1.105 64 F CA -0.707 57.100 58.000 -0.322 0.000 1.049 64 F CB 1.238 39.937 39.000 -0.502 0.000 1.139 64 F HN 0.311 nan 8.300 nan 0.000 0.479 65 K N 1.466 121.888 120.400 0.036 0.000 2.098 65 K HA 0.132 4.567 4.320 0.192 0.000 0.257 65 K C 0.257 176.922 176.600 0.108 0.000 0.999 65 K CA -0.663 55.648 56.287 0.042 0.000 0.924 65 K CB 0.729 33.230 32.500 0.001 0.000 1.028 65 K HN 0.516 nan 8.250 nan 0.000 0.466 66 D N 1.407 121.852 120.400 0.075 0.000 2.265 66 D HA -0.162 4.593 4.640 0.192 0.000 0.208 66 D C 0.935 177.295 176.300 0.100 0.000 0.977 66 D CA 1.323 55.373 54.000 0.082 0.000 0.871 66 D CB -0.023 40.807 40.800 0.050 0.000 0.925 66 D HN 0.580 nan 8.370 nan 0.000 0.485 67 D N -0.795 119.664 120.400 0.099 0.000 2.325 67 D HA -0.134 4.621 4.640 0.192 0.000 0.225 67 D C 0.469 176.854 176.300 0.141 0.000 1.096 67 D CA -0.558 53.499 54.000 0.094 0.000 0.844 67 D CB -0.914 39.922 40.800 0.059 0.000 0.925 67 D HN 0.160 nan 8.370 nan 0.000 0.513 68 Y N 2.777 123.112 120.300 0.058 0.000 2.597 68 Y HA 0.149 4.814 4.550 0.191 0.000 0.336 68 Y C -1.616 174.347 175.900 0.104 0.000 1.216 68 Y CA -1.563 56.596 58.100 0.098 0.000 1.463 68 Y CB 0.919 39.459 38.460 0.135 0.000 1.303 68 Y HN -0.137 nan 8.280 nan 0.000 0.576 69 P HA 0.080 nan 4.420 nan 0.000 0.253 69 P C 0.304 177.700 177.300 0.160 0.000 1.459 69 P CA 0.389 63.187 63.100 -0.502 0.000 0.908 69 P CB 0.329 31.636 31.700 -0.656 0.000 1.470 70 S N -0.200 115.579 115.700 0.132 0.000 2.402 70 S HA -0.018 4.567 4.470 0.192 0.000 0.229 70 S C 1.201 175.968 174.600 0.278 0.000 1.021 70 S CA 0.733 59.048 58.200 0.192 0.000 0.974 70 S CB -0.187 63.071 63.200 0.097 0.000 0.800 70 S HN 0.468 nan 8.310 nan 0.000 0.484 71 S N 1.331 117.109 115.700 0.129 0.000 2.568 71 S HA 0.631 5.216 4.470 0.192 0.000 0.302 71 S C -3.116 171.110 174.600 -0.624 0.000 1.082 71 S CA -1.795 56.309 58.200 -0.160 0.000 1.009 71 S CB 2.029 65.172 63.200 -0.095 0.000 1.069 71 S HN -0.001 nan 8.310 nan 0.000 0.500 72 P HA 0.448 nan 4.420 nan 0.000 0.278 72 P C -2.734 174.104 177.300 -0.771 0.000 1.258 72 P CA -1.776 60.325 63.100 -1.666 0.000 0.811 72 P CB -0.043 30.860 31.700 -1.329 0.000 1.063 73 P HA 0.248 nan 4.420 nan 0.000 0.276 73 P C -0.667 176.277 177.300 -0.592 0.000 1.252 73 P CA -0.355 62.260 63.100 -0.808 0.000 0.802 73 P CB 0.959 31.841 31.700 -1.363 0.000 1.035 74 K N 1.022 121.107 120.400 -0.524 0.000 2.211 74 K HA 0.390 4.825 4.320 0.192 0.000 0.275 74 K C -1.301 175.072 176.600 -0.377 0.000 1.024 74 K CA -0.501 55.568 56.287 -0.363 0.000 0.887 74 K CB 0.265 32.602 32.500 -0.273 0.000 1.084 74 K HN 0.454 nan 8.250 nan 0.000 0.463 75 C N 4.327 123.433 119.300 -0.323 0.000 2.322 75 C HA 0.470 5.045 4.460 0.192 0.000 0.324 75 C C -0.506 174.304 174.990 -0.299 0.000 1.284 75 C CA -0.839 57.972 59.018 -0.345 0.000 1.606 75 C CB 0.210 27.729 27.740 -0.370 0.000 2.251 75 C HN 0.836 nan 8.230 nan 0.000 0.502 76 K N 2.662 122.889 120.400 -0.288 0.000 2.507 76 K HA 0.543 4.978 4.320 0.192 0.000 0.252 76 K C -1.214 175.272 176.600 -0.190 0.000 0.943 76 K CA -0.435 55.737 56.287 -0.191 0.000 0.808 76 K CB 0.780 33.220 32.500 -0.100 0.000 1.142 76 K HN 0.500 nan 8.250 nan 0.000 0.426 77 F N 2.618 122.538 119.950 -0.049 0.000 2.529 77 F HA 0.118 4.754 4.527 0.181 0.000 0.365 77 F C 0.419 176.195 175.800 -0.040 0.000 1.102 77 F CA 0.467 58.437 58.000 -0.050 0.000 1.271 77 F CB 0.827 39.799 39.000 -0.047 0.000 1.120 77 F HN 0.434 nan 8.300 nan 0.000 0.579 78 E N 5.329 125.618 120.200 0.148 0.000 2.279 78 E HA 0.262 4.727 4.350 0.192 0.000 0.252 78 E C -2.353 174.266 176.600 0.031 0.000 0.894 78 E CA -1.900 54.544 56.400 0.074 0.000 0.785 78 E CB 1.562 31.284 29.700 0.037 0.000 1.237 78 E HN 0.300 nan 8.360 nan 0.000 0.418 79 P HA 0.289 nan 4.420 nan 0.000 0.277 79 P C -2.669 174.695 177.300 0.106 0.000 1.271 79 P CA -1.812 61.342 63.100 0.091 0.000 0.795 79 P CB 0.059 31.854 31.700 0.159 0.000 1.101 80 P HA 0.135 nan 4.420 nan 0.000 0.266 80 P C -0.368 177.013 177.300 0.136 0.000 1.195 80 P CA 0.617 63.812 63.100 0.159 0.000 0.768 80 P CB 0.285 32.076 31.700 0.151 0.000 0.838 81 L N 2.377 123.648 121.223 0.079 0.000 2.334 81 L HA 0.475 4.930 4.340 0.192 0.000 0.270 81 L C 0.231 177.205 176.870 0.174 0.000 1.018 81 L CA -1.009 53.858 54.840 0.045 0.000 0.811 81 L CB 0.845 42.710 42.059 -0.324 0.000 1.271 81 L HN 0.289 nan 8.230 nan 0.000 0.443 82 F N 3.140 123.144 119.950 0.090 0.000 2.434 82 F HA 0.339 4.986 4.527 0.199 0.000 0.358 82 F C -0.217 175.714 175.800 0.219 0.000 1.136 82 F CA 0.291 58.354 58.000 0.105 0.000 1.157 82 F CB -0.210 38.800 39.000 0.016 0.000 1.167 82 F HN 0.335 nan 8.300 nan 0.000 0.539 83 H N 7.102 126.004 119.070 -0.280 0.000 3.139 83 H HA 0.188 4.853 4.556 0.183 0.000 0.325 83 H C -2.637 172.582 175.328 -0.182 0.000 1.146 83 H CA -1.246 54.721 56.048 -0.135 0.000 1.351 83 H CB 2.324 32.086 29.762 0.000 0.000 2.005 83 H HN 0.229 nan 8.280 nan 0.000 0.517 84 P HA -0.120 nan 4.420 nan 0.000 0.218 84 P C 0.500 177.773 177.300 -0.045 0.000 1.146 84 P CA 1.341 64.326 63.100 -0.192 0.000 0.813 84 P CB 0.406 31.905 31.700 -0.335 0.000 0.778 85 Q N -1.445 118.484 119.800 0.214 0.000 2.204 85 Q HA 0.153 4.608 4.340 0.192 0.000 0.209 85 Q C -0.452 175.531 176.000 -0.028 0.000 0.861 85 Q CA 0.067 55.902 55.803 0.052 0.000 0.971 85 Q CB 0.197 28.980 28.738 0.076 0.000 1.095 85 Q HN 0.050 nan 8.270 nan 0.000 0.486 86 V N 1.463 121.391 119.914 0.024 0.000 2.378 86 V HA 0.293 4.529 4.120 0.192 0.000 0.288 86 V C -0.469 175.644 176.094 0.032 0.000 1.016 86 V CA -1.141 61.189 62.300 0.049 0.000 0.840 86 V CB 0.500 32.402 31.823 0.131 0.000 0.994 86 V HN 0.184 nan 8.190 nan 0.000 0.431 87 Y N 5.983 126.315 120.300 0.053 0.000 2.511 87 Y HA 0.094 4.645 4.550 0.002 0.000 0.347 87 Y C -1.077 174.857 175.900 0.056 0.000 1.257 87 Y CA -0.832 57.290 58.100 0.038 0.000 1.469 87 Y CB 0.191 38.660 38.460 0.015 0.000 1.353 87 Y HN 0.467 nan 8.280 nan 0.000 0.617 88 P HA -0.170 nan 4.420 nan 0.000 0.222 88 P C 1.261 178.647 177.300 0.143 0.000 1.147 88 P CA 2.101 65.302 63.100 0.167 0.000 0.790 88 P CB 0.108 31.891 31.700 0.139 0.000 0.780 89 S N -2.184 113.600 115.700 0.139 0.000 2.481 89 S HA 0.127 4.712 4.470 0.192 0.000 0.231 89 S C 1.786 176.445 174.600 0.098 0.000 0.996 89 S CA 1.027 59.273 58.200 0.078 0.000 0.942 89 S CB -1.009 62.193 63.200 0.004 0.000 0.768 89 S HN 0.274 nan 8.310 nan 0.000 0.520 90 G N 0.077 108.972 108.800 0.158 0.000 2.253 90 G HA2 -0.195 3.880 3.960 0.192 0.000 0.209 90 G HA3 -0.195 3.880 3.960 0.192 0.000 0.209 90 G C 0.191 175.190 174.900 0.165 0.000 0.997 90 G CA -0.081 45.127 45.100 0.179 0.000 0.640 90 G HN 0.584 nan 8.290 nan 0.000 0.496 91 T N 2.060 116.699 114.554 0.142 0.000 2.871 91 T HA 0.421 4.886 4.350 0.192 0.000 0.296 91 T C 0.692 175.490 174.700 0.164 0.000 0.998 91 T CA 0.503 62.669 62.100 0.111 0.000 1.162 91 T CB 1.714 70.649 68.868 0.111 0.000 0.947 91 T HN 0.625 nan 8.240 nan 0.000 0.536 92 V N 3.305 123.229 119.914 0.016 0.000 2.539 92 V HA 0.321 4.556 4.120 0.192 0.000 0.292 92 V C 0.378 176.459 176.094 -0.022 0.000 1.045 92 V CA -0.939 61.355 62.300 -0.011 0.000 0.945 92 V CB 1.299 33.047 31.823 -0.126 0.000 0.993 92 V HN 0.991 nan 8.190 nan 0.000 0.464 93 C N 5.731 125.006 119.300 -0.041 0.000 2.303 93 C HA 0.830 5.405 4.460 0.192 0.000 0.326 93 C C -0.214 174.749 174.990 -0.046 0.000 1.285 93 C CA -0.441 58.554 59.018 -0.039 0.000 1.675 93 C CB 0.335 28.025 27.740 -0.083 0.000 2.289 93 C HN 0.732 nan 8.230 nan 0.000 0.512 94 L N 2.417 123.623 121.223 -0.028 0.000 2.505 94 L HA 0.397 4.853 4.340 0.192 0.000 0.259 94 L C 1.012 177.889 176.870 0.012 0.000 0.952 94 L CA 0.286 55.116 54.840 -0.015 0.000 0.840 94 L CB 2.058 44.105 42.059 -0.019 0.000 1.358 94 L HN 0.665 nan 8.230 nan 0.000 0.409 95 S N 2.498 118.210 115.700 0.019 0.000 2.383 95 S HA -0.136 4.449 4.470 0.192 0.000 0.229 95 S C 1.636 176.283 174.600 0.078 0.000 1.030 95 S CA 1.937 60.160 58.200 0.038 0.000 1.002 95 S CB -0.473 62.743 63.200 0.027 0.000 0.829 95 S HN 0.672 nan 8.310 nan 0.000 0.467 96 I N -1.358 119.266 120.570 0.089 0.000 3.176 96 I HA 0.101 4.386 4.170 0.192 0.000 0.275 96 I C 1.038 177.326 176.117 0.285 0.000 1.298 96 I CA 1.049 62.450 61.300 0.167 0.000 1.445 96 I CB -0.315 37.764 38.000 0.131 0.000 1.075 96 I HN 0.135 nan 8.210 nan 0.000 0.482 97 L N 1.141 122.447 121.223 0.138 0.000 2.700 97 L HA 0.378 4.833 4.340 0.192 0.000 0.234 97 L C -0.002 176.860 176.870 -0.014 0.000 1.156 97 L CA 0.124 54.984 54.840 0.034 0.000 0.946 97 L CB -0.012 42.015 42.059 -0.054 0.000 1.216 97 L HN 0.243 nan 8.230 nan 0.000 0.493 98 E N 0.414 120.661 120.200 0.079 0.000 2.155 98 E HA 0.078 4.543 4.350 0.192 0.000 0.264 98 E C 0.164 176.839 176.600 0.126 0.000 0.886 98 E CA -0.203 56.228 56.400 0.050 0.000 0.752 98 E CB 2.041 31.768 29.700 0.044 0.000 1.133 98 E HN 0.088 nan 8.360 nan 0.000 0.414 99 E N 2.513 122.754 120.200 0.069 0.000 2.160 99 E HA -0.226 4.239 4.350 0.192 0.000 0.195 99 E C 1.100 177.781 176.600 0.134 0.000 0.991 99 E CA 1.574 58.060 56.400 0.142 0.000 0.810 99 E CB 0.293 30.020 29.700 0.046 0.000 0.742 99 E HN 0.521 nan 8.360 nan 0.000 0.466 100 D N -0.843 119.604 120.400 0.078 0.000 2.339 100 D HA -0.020 4.735 4.640 0.192 0.000 0.217 100 D C 0.911 177.244 176.300 0.055 0.000 1.050 100 D CA 0.254 54.288 54.000 0.058 0.000 0.856 100 D CB 0.291 41.112 40.800 0.034 0.000 0.922 100 D HN 0.117 nan 8.370 nan 0.000 0.518 101 K N 0.011 120.455 120.400 0.074 0.000 4.643 101 K HA 0.143 4.578 4.320 0.192 0.000 0.226 101 K C 0.507 177.147 176.600 0.066 0.000 1.147 101 K CA -0.382 55.940 56.287 0.059 0.000 1.941 101 K CB 0.348 32.878 32.500 0.051 0.000 2.803 101 K HN -0.195 nan 8.250 nan 0.000 0.590 102 D N 0.221 120.669 120.400 0.079 0.000 2.349 102 D HA -0.023 4.732 4.640 0.192 0.000 0.214 102 D C -0.340 176.007 176.300 0.080 0.000 1.063 102 D CA -0.064 53.970 54.000 0.057 0.000 0.847 102 D CB 0.150 40.973 40.800 0.038 0.000 0.933 102 D HN 0.289 nan 8.370 nan 0.000 0.513 103 W N 2.325 123.618 121.300 -0.010 0.000 2.210 103 W HA 0.176 4.953 4.660 0.195 0.000 0.330 103 W C -0.552 175.960 176.519 -0.011 0.000 1.334 103 W CA 0.088 57.429 57.345 -0.007 0.000 1.227 103 W CB 0.511 29.970 29.460 -0.002 0.000 1.178 103 W HN -0.250 nan 8.180 nan 0.000 0.560 104 R N 6.082 125.862 120.500 -1.200 0.000 2.538 104 R HA 0.184 4.639 4.340 0.192 0.000 0.292 104 R C -1.756 173.702 176.300 -1.403 0.000 1.008 104 R CA -1.674 53.859 56.100 -0.945 0.000 0.896 104 R CB 2.019 32.023 30.300 -0.493 0.000 1.187 104 R HN 0.175 nan 8.270 nan 0.000 0.440 105 P HA -0.286 nan 4.420 nan 0.000 0.218 105 P C 0.765 177.797 177.300 -0.446 0.000 1.147 105 P CA 1.571 64.402 63.100 -0.448 0.000 0.827 105 P CB 0.305 31.892 31.700 -0.188 0.000 0.778 106 A N -1.234 121.318 122.820 -0.447 0.000 2.067 106 A HA -0.022 4.413 4.320 0.192 0.000 0.217 106 A C 1.124 178.547 177.584 -0.268 0.000 1.156 106 A CA 0.120 51.986 52.037 -0.285 0.000 0.683 106 A CB -1.047 17.824 19.000 -0.215 0.000 0.808 106 A HN 0.108 nan 8.150 nan 0.000 0.455 107 I N 2.226 122.520 120.570 -0.460 0.000 2.906 107 I HA -0.048 4.237 4.170 0.192 0.000 0.302 107 I C 1.148 177.261 176.117 -0.006 0.000 1.220 107 I CA 0.439 61.582 61.300 -0.263 0.000 1.441 107 I CB 0.425 38.202 38.000 -0.373 0.000 1.336 107 I HN 0.406 nan 8.210 nan 0.000 0.565 108 T N 3.271 117.857 114.554 0.054 0.000 2.927 108 T HA 0.445 4.910 4.350 0.192 0.000 0.281 108 T C 1.202 175.983 174.700 0.135 0.000 0.998 108 T CA -0.803 61.365 62.100 0.113 0.000 1.019 108 T CB 1.580 70.503 68.868 0.092 0.000 1.061 108 T HN 0.430 nan 8.240 nan 0.000 0.518 109 I N 0.473 121.103 120.570 0.100 0.000 2.286 109 I HA -0.093 4.192 4.170 0.192 0.000 0.248 109 I C 2.785 178.943 176.117 0.068 0.000 1.115 109 I CA 1.308 62.606 61.300 -0.002 0.000 1.392 109 I CB -0.352 37.513 38.000 -0.226 0.000 1.065 109 I HN 0.808 nan 8.210 nan 0.000 0.418 110 K N 1.131 121.661 120.400 0.216 0.000 2.057 110 K HA -0.234 4.201 4.320 0.192 0.000 0.207 110 K C 2.105 178.770 176.600 0.109 0.000 1.049 110 K CA 1.559 58.014 56.287 0.281 0.000 0.931 110 K CB -0.037 32.613 32.500 0.251 0.000 0.714 110 K HN 0.364 nan 8.250 nan 0.000 0.440 111 Q N 0.371 120.221 119.800 0.083 0.000 2.084 111 Q HA -0.142 4.313 4.340 0.192 0.000 0.202 111 Q C 2.209 178.243 176.000 0.057 0.000 0.978 111 Q CA 1.697 57.532 55.803 0.053 0.000 0.844 111 Q CB -0.121 28.642 28.738 0.043 0.000 0.898 111 Q HN 0.392 nan 8.270 nan 0.000 0.426 112 I N 0.521 121.132 120.570 0.069 0.000 2.142 112 I HA -0.299 3.986 4.170 0.192 0.000 0.240 112 I C 2.184 178.322 176.117 0.034 0.000 1.078 112 I CA 1.138 62.467 61.300 0.047 0.000 1.343 112 I CB -0.266 37.749 38.000 0.024 0.000 1.046 112 I HN 0.200 nan 8.210 nan 0.000 0.405 113 L N 0.128 121.384 121.223 0.054 0.000 2.083 113 L HA -0.224 4.231 4.340 0.192 0.000 0.209 113 L C 2.522 179.535 176.870 0.238 0.000 1.083 113 L CA 1.301 56.235 54.840 0.157 0.000 0.752 113 L CB -0.499 41.706 42.059 0.244 0.000 0.899 113 L HN 0.293 nan 8.230 nan 0.000 0.433 114 L N -0.612 120.672 121.223 0.100 0.000 2.141 114 L HA -0.099 4.356 4.340 0.192 0.000 0.209 114 L C 2.638 179.568 176.870 0.100 0.000 1.094 114 L CA 1.157 56.054 54.840 0.094 0.000 0.763 114 L CB -0.927 41.128 42.059 -0.007 0.000 0.908 114 L HN 0.300 nan 8.230 nan 0.000 0.437 115 G N 0.232 109.070 108.800 0.062 0.000 2.402 115 G HA2 -0.197 3.878 3.960 0.192 0.000 0.216 115 G HA3 -0.197 3.878 3.960 0.192 0.000 0.216 115 G C 1.574 176.483 174.900 0.015 0.000 1.162 115 G CA 0.531 45.652 45.100 0.035 0.000 0.777 115 G HN 0.279 nan 8.290 nan 0.000 0.539 116 I N 0.128 120.710 120.570 0.020 0.000 2.315 116 I HA -0.169 4.116 4.170 0.192 0.000 0.248 116 I C 2.823 178.926 176.117 -0.023 0.000 1.117 116 I CA 1.158 62.446 61.300 -0.021 0.000 1.404 116 I CB -0.229 37.751 38.000 -0.034 0.000 1.071 116 I HN 0.249 nan 8.210 nan 0.000 0.419 117 Q N 1.176 121.024 119.800 0.080 0.000 2.084 117 Q HA -0.288 4.167 4.340 0.192 0.000 0.202 117 Q C 2.154 178.131 176.000 -0.038 0.000 0.978 117 Q CA 1.892 57.730 55.803 0.059 0.000 0.844 117 Q CB -0.051 28.855 28.738 0.280 0.000 0.898 117 Q HN 0.496 nan 8.270 nan 0.000 0.426 118 E N -0.025 120.180 120.200 0.009 0.000 2.077 118 E HA -0.221 4.244 4.350 0.192 0.000 0.193 118 E C 2.076 178.638 176.600 -0.064 0.000 0.989 118 E CA 1.065 57.460 56.400 -0.008 0.000 0.800 118 E CB -0.119 29.593 29.700 0.019 0.000 0.746 118 E HN 0.352 nan 8.360 nan 0.000 0.452 119 L N 1.097 122.263 121.223 -0.095 0.000 2.131 119 L HA -0.170 4.285 4.340 0.192 0.000 0.210 119 L C 2.020 178.785 176.870 -0.175 0.000 1.092 119 L CA 1.394 56.164 54.840 -0.116 0.000 0.759 119 L CB -0.409 41.556 42.059 -0.157 0.000 0.903 119 L HN 0.219 nan 8.230 nan 0.000 0.435 120 L N -0.265 120.691 121.223 -0.445 0.000 1.978 120 L HA -0.294 4.161 4.340 0.192 0.000 0.218 120 L C 2.216 178.732 176.870 -0.589 0.000 1.075 120 L CA 2.175 56.455 54.840 -0.932 0.000 0.767 120 L CB -0.810 40.358 42.059 -1.486 0.000 0.890 120 L HN 0.412 nan 8.230 nan 0.000 0.434 121 N N -0.782 117.701 118.700 -0.361 0.000 2.412 121 N HA -0.067 4.788 4.740 0.192 0.000 0.184 121 N C 0.111 175.707 175.510 0.144 0.000 1.101 121 N CA 0.357 53.455 53.050 0.081 0.000 0.881 121 N CB 0.378 38.959 38.487 0.158 0.000 0.969 121 N HN 0.166 nan 8.380 nan 0.000 0.459 122 E N 0.728 120.966 120.200 0.063 0.000 3.406 122 E HA 0.244 4.709 4.350 0.192 0.000 0.210 122 E C -2.554 174.061 176.600 0.025 0.000 1.167 122 E CA -2.157 54.277 56.400 0.056 0.000 1.132 122 E CB 0.918 30.642 29.700 0.040 0.000 1.309 122 E HN 0.276 nan 8.360 nan 0.000 0.424 123 P HA 0.061 nan 4.420 nan 0.000 0.271 123 P C -0.595 176.616 177.300 -0.147 0.000 1.220 123 P CA -0.321 62.708 63.100 -0.119 0.000 0.768 123 P CB 0.758 32.163 31.700 -0.492 0.000 0.848 124 N N 2.873 121.530 118.700 -0.072 0.000 2.439 124 N HA 0.128 4.983 4.740 0.192 0.000 0.243 124 N C 0.893 176.351 175.510 -0.087 0.000 1.088 124 N CA -0.213 52.801 53.050 -0.060 0.000 0.940 124 N CB -0.142 38.327 38.487 -0.030 0.000 1.180 124 N HN 0.347 nan 8.380 nan 0.000 0.505 125 I N 1.813 122.327 120.570 -0.093 0.000 3.428 125 I HA -0.057 4.228 4.170 0.192 0.000 0.286 125 I C 1.809 177.959 176.117 0.055 0.000 1.287 125 I CA 0.568 61.852 61.300 -0.027 0.000 1.396 125 I CB 0.014 38.002 38.000 -0.021 0.000 1.062 125 I HN 0.507 nan 8.210 nan 0.000 0.471 126 Q N 0.038 119.842 119.800 0.006 0.000 2.112 126 Q HA -0.190 4.265 4.340 0.192 0.000 0.206 126 Q C 0.449 176.408 176.000 -0.068 0.000 0.987 126 Q CA 1.408 57.207 55.803 -0.007 0.000 0.858 126 Q CB -0.263 28.469 28.738 -0.011 0.000 0.905 126 Q HN 0.432 nan 8.270 nan 0.000 0.420 127 D N 0.402 120.744 120.400 -0.097 0.000 2.405 127 D HA 0.191 4.946 4.640 0.192 0.000 0.264 127 D C -2.464 173.727 176.300 -0.182 0.000 1.240 127 D CA -1.679 52.235 54.000 -0.143 0.000 0.893 127 D CB 0.969 41.713 40.800 -0.094 0.000 1.198 127 D HN -0.054 nan 8.370 nan 0.000 0.514 128 P HA 0.160 nan 4.420 nan 0.000 0.269 128 P C 0.064 177.193 177.300 -0.285 0.000 1.215 128 P CA -0.291 62.657 63.100 -0.253 0.000 0.780 128 P CB 1.706 33.202 31.700 -0.340 0.000 0.898 129 A N 1.940 124.559 122.820 -0.334 0.000 2.252 129 A HA 0.083 4.518 4.320 0.192 0.000 0.213 129 A C 0.918 178.294 177.584 -0.346 0.000 1.188 129 A CA 0.425 52.091 52.037 -0.618 0.000 0.863 129 A CB -0.221 18.177 19.000 -1.003 0.000 0.893 129 A HN 0.734 nan 8.150 nan 0.000 0.495 130 Q N -2.786 116.916 119.800 -0.163 0.000 2.345 130 Q HA 0.757 5.212 4.340 0.192 0.000 0.275 130 Q C 0.114 176.117 176.000 0.005 0.000 1.063 130 Q CA -0.289 55.493 55.803 -0.035 0.000 0.819 130 Q CB 1.829 30.570 28.738 0.005 0.000 1.356 130 Q HN 0.042 nan 8.270 nan 0.000 0.418 131 A N 1.558 124.406 122.820 0.046 0.000 1.929 131 A HA -0.166 4.269 4.320 0.192 0.000 0.216 131 A C 1.844 179.517 177.584 0.148 0.000 1.176 131 A CA 1.656 53.749 52.037 0.094 0.000 0.628 131 A CB -0.475 18.572 19.000 0.079 0.000 0.816 131 A HN 0.907 nan 8.150 nan 0.000 0.444 132 E N 0.614 120.892 120.200 0.130 0.000 2.012 132 E HA -0.112 4.353 4.350 0.192 0.000 0.197 132 E C 2.076 178.787 176.600 0.186 0.000 1.007 132 E CA 1.955 58.461 56.400 0.176 0.000 0.816 132 E CB -0.575 29.255 29.700 0.216 0.000 0.762 132 E HN 0.420 nan 8.360 nan 0.000 0.451 133 A N -0.473 122.351 122.820 0.008 0.000 1.902 133 A HA -0.188 4.247 4.320 0.192 0.000 0.217 133 A C 2.306 179.879 177.584 -0.018 0.000 1.181 133 A CA 1.731 53.596 52.037 -0.287 0.000 0.623 133 A CB -1.143 17.393 19.000 -0.773 0.000 0.818 133 A HN 0.568 nan 8.150 nan 0.000 0.443 134 Y N 1.255 121.496 120.300 -0.098 0.000 2.128 134 Y HA -0.210 4.461 4.550 0.202 0.000 0.284 134 Y C 2.636 178.553 175.900 0.029 0.000 1.154 134 Y CA 2.419 60.476 58.100 -0.072 0.000 1.149 134 Y CB -0.785 37.628 38.460 -0.079 0.000 0.976 134 Y HN 0.303 nan 8.280 nan 0.000 0.505 135 T N 1.416 116.019 114.554 0.082 0.000 2.652 135 T HA -0.221 4.244 4.350 0.192 0.000 0.267 135 T C 1.978 176.673 174.700 -0.008 0.000 1.039 135 T CA 2.252 64.363 62.100 0.018 0.000 1.153 135 T CB -0.505 68.436 68.868 0.121 0.000 0.863 135 T HN 0.378 nan 8.240 nan 0.000 0.428 136 I N -0.273 120.368 120.570 0.119 0.000 2.226 136 I HA -0.164 4.121 4.170 0.192 0.000 0.245 136 I C 2.272 178.459 176.117 0.116 0.000 1.100 136 I CA 1.435 62.845 61.300 0.184 0.000 1.374 136 I CB -0.456 37.784 38.000 0.400 0.000 1.057 136 I HN 0.216 nan 8.210 nan 0.000 0.413 137 Y N 1.193 121.428 120.300 -0.109 0.000 2.151 137 Y HA -0.345 4.322 4.550 0.194 0.000 0.284 137 Y C 2.665 178.351 175.900 -0.357 0.000 1.166 137 Y CA 1.773 59.590 58.100 -0.472 0.000 1.163 137 Y CB -0.363 37.587 38.460 -0.850 0.000 0.974 137 Y HN 0.199 nan 8.280 nan 0.000 0.511 138 C N -0.286 118.840 119.300 -0.289 0.000 2.467 138 C HA -0.078 4.497 4.460 0.192 0.000 0.279 138 C C 2.429 177.286 174.990 -0.221 0.000 1.347 138 C CA 1.061 59.887 59.018 -0.320 0.000 1.748 138 C CB -0.886 26.592 27.740 -0.436 0.000 1.977 138 C HN 0.614 nan 8.230 nan 0.000 0.501 139 Q N -0.397 119.313 119.800 -0.150 0.000 2.391 139 Q HA 0.118 4.573 4.340 0.192 0.000 0.211 139 Q C 0.372 176.328 176.000 -0.073 0.000 0.908 139 Q CA 0.572 56.322 55.803 -0.088 0.000 0.920 139 Q CB 0.322 29.034 28.738 -0.043 0.000 1.056 139 Q HN 0.454 nan 8.270 nan 0.000 0.523 140 N N 0.005 118.662 118.700 -0.070 0.000 2.827 140 N HA 0.089 4.944 4.740 0.192 0.000 0.240 140 N C -0.296 175.193 175.510 -0.036 0.000 1.352 140 N CA 0.030 53.053 53.050 -0.044 0.000 0.760 140 N CB 0.837 39.322 38.487 -0.003 0.000 1.426 140 N HN -0.100 nan 8.380 nan 0.000 0.561 141 R N 1.479 121.908 120.500 -0.117 0.000 2.105 141 R HA 0.017 4.472 4.340 0.192 0.000 0.239 141 R C 1.218 177.534 176.300 0.027 0.000 1.135 141 R CA 1.799 57.822 56.100 -0.129 0.000 0.967 141 R CB -0.599 29.562 30.300 -0.232 0.000 0.861 141 R HN 0.367 nan 8.270 nan 0.000 0.442 142 V N 0.606 120.523 119.914 0.004 0.000 2.343 142 V HA -0.184 4.051 4.120 0.192 0.000 0.247 142 V C 2.251 178.362 176.094 0.028 0.000 1.051 142 V CA 2.112 64.422 62.300 0.017 0.000 1.036 142 V CB -0.561 31.259 31.823 -0.005 0.000 0.654 142 V HN 0.394 nan 8.190 nan 0.000 0.451 143 E N -0.218 120.002 120.200 0.033 0.000 2.106 143 E HA -0.251 4.214 4.350 0.192 0.000 0.192 143 E C 2.027 178.659 176.600 0.053 0.000 0.984 143 E CA 1.579 57.991 56.400 0.021 0.000 0.806 143 E CB -0.531 29.183 29.700 0.024 0.000 0.750 143 E HN 0.676 nan 8.360 nan 0.000 0.458 144 Y N 1.267 121.585 120.300 0.030 0.000 2.145 144 Y HA -0.173 4.487 4.550 0.184 0.000 0.286 144 Y C 1.907 177.868 175.900 0.102 0.000 1.145 144 Y CA 2.175 60.362 58.100 0.145 0.000 1.148 144 Y CB -0.063 38.503 38.460 0.176 0.000 0.981 144 Y HN 0.028 nan 8.280 nan 0.000 0.507 145 E N 0.653 120.923 120.200 0.116 0.000 2.153 145 E HA -0.215 4.250 4.350 0.192 0.000 0.194 145 E C 2.073 178.590 176.600 -0.139 0.000 0.988 145 E CA 1.265 57.655 56.400 -0.017 0.000 0.811 145 E CB -0.320 29.430 29.700 0.083 0.000 0.746 145 E HN 0.547 nan 8.360 nan 0.000 0.466 146 K N 0.980 121.313 120.400 -0.110 0.000 2.097 146 K HA -0.090 4.345 4.320 0.192 0.000 0.205 146 K C 2.121 178.584 176.600 -0.228 0.000 1.050 146 K CA 0.968 57.172 56.287 -0.139 0.000 0.938 146 K CB 0.113 32.553 32.500 -0.100 0.000 0.718 146 K HN -0.051 nan 8.250 nan 0.000 0.442 147 R N 0.039 120.350 120.500 -0.315 0.000 2.115 147 R HA -0.044 4.411 4.340 0.192 0.000 0.226 147 R C 2.246 178.250 176.300 -0.493 0.000 1.100 147 R CA 1.008 56.819 56.100 -0.481 0.000 0.980 147 R CB -0.151 29.657 30.300 -0.821 0.000 0.875 147 R HN 0.058 nan 8.270 nan 0.000 0.445 148 V N 1.174 120.786 119.914 -0.503 0.000 2.358 148 V HA -0.235 4.000 4.120 0.192 0.000 0.246 148 V C 2.338 178.118 176.094 -0.524 0.000 1.047 148 V CA 1.681 63.602 62.300 -0.631 0.000 1.035 148 V CB -0.433 30.916 31.823 -0.790 0.000 0.658 148 V HN 0.300 nan 8.190 nan 0.000 0.452 149 R N 0.101 120.389 120.500 -0.353 0.000 2.081 149 R HA -0.116 4.339 4.340 0.192 0.000 0.235 149 R C 2.433 178.622 176.300 -0.185 0.000 1.131 149 R CA 1.463 57.427 56.100 -0.227 0.000 0.960 149 R CB -0.621 29.589 30.300 -0.149 0.000 0.856 149 R HN 0.532 nan 8.270 nan 0.000 0.436 150 A N 1.161 123.858 122.820 -0.206 0.000 1.902 150 A HA -0.250 4.185 4.320 0.192 0.000 0.217 150 A C 2.123 179.597 177.584 -0.182 0.000 1.181 150 A CA 1.476 53.403 52.037 -0.184 0.000 0.623 150 A CB -0.492 18.387 19.000 -0.201 0.000 0.818 150 A HN 0.399 nan 8.150 nan 0.000 0.443 151 Q N -0.592 119.095 119.800 -0.188 0.000 2.119 151 Q HA -0.061 4.394 4.340 0.192 0.000 0.201 151 Q C 2.092 178.145 176.000 0.088 0.000 0.972 151 Q CA 1.436 57.194 55.803 -0.075 0.000 0.847 151 Q CB -0.332 28.388 28.738 -0.029 0.000 0.903 151 Q HN 0.584 nan 8.270 nan 0.000 0.433 152 A N 1.126 123.975 122.820 0.048 0.000 1.930 152 A HA -0.177 4.258 4.320 0.192 0.000 0.217 152 A C 2.017 179.620 177.584 0.032 0.000 1.175 152 A CA 1.536 53.687 52.037 0.190 0.000 0.627 152 A CB -0.467 18.609 19.000 0.126 0.000 0.815 152 A HN 0.378 nan 8.150 nan 0.000 0.443 153 K N 0.036 120.405 120.400 -0.051 0.000 2.103 153 K HA -0.133 4.302 4.320 0.192 0.000 0.204 153 K C 2.117 178.634 176.600 -0.140 0.000 1.052 153 K CA 1.536 57.774 56.287 -0.082 0.000 0.945 153 K CB -0.164 32.282 32.500 -0.090 0.000 0.722 153 K HN 0.437 nan 8.250 nan 0.000 0.443 154 K N -0.228 120.032 120.400 -0.234 0.000 2.097 154 K HA -0.124 4.311 4.320 0.192 0.000 0.206 154 K C 0.529 176.819 176.600 -0.516 0.000 1.049 154 K CA 1.223 57.251 56.287 -0.432 0.000 0.933 154 K CB 0.011 32.115 32.500 -0.660 0.000 0.717 154 K HN 0.077 nan 8.250 nan 0.000 0.442 155 F N 0.935 120.835 119.950 -0.082 0.000 2.730 155 F HA 0.345 4.986 4.527 0.189 0.000 0.295 155 F C 0.247 175.909 175.800 -0.231 0.000 1.143 155 F CA -0.728 57.176 58.000 -0.160 0.000 1.367 155 F CB 0.148 39.013 39.000 -0.225 0.000 0.970 155 F HN -0.058 nan 8.300 nan 0.000 0.514 156 A N 2.394 125.182 122.820 -0.053 0.000 2.409 156 A HA 0.498 4.933 4.320 0.192 0.000 0.262 156 A C -1.579 175.981 177.584 -0.040 0.000 1.113 156 A CA -0.961 51.039 52.037 -0.062 0.000 0.790 156 A CB -0.309 18.661 19.000 -0.049 0.000 1.046 156 A HN 0.125 nan 8.150 nan 0.000 0.496 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 157 P CB 0.000 31.679 31.700 -0.035 0.000 0.726