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 1ey9_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDIPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.049 176.870 0.298 0.000 1.165 7 L CA 0.000 54.955 54.840 0.191 0.000 0.813 7 L CB 0.000 42.175 42.059 0.194 0.000 0.961 8 H N 1.366 120.516 119.070 0.133 0.000 2.600 8 H HA 0.498 5.055 4.556 0.001 0.000 0.357 8 H C -0.923 174.472 175.328 0.112 0.000 1.106 8 H CA -0.597 55.513 56.048 0.102 0.000 1.193 8 H CB 2.104 31.929 29.762 0.104 0.000 1.594 8 H HN 0.328 nan 8.280 nan 0.000 0.526 9 K N 2.500 122.856 120.400 -0.074 0.000 2.174 9 K HA 0.335 4.656 4.320 0.001 0.000 0.275 9 K C -0.366 176.222 176.600 -0.020 0.000 1.015 9 K CA -0.383 55.869 56.287 -0.059 0.000 0.933 9 K CB 1.102 33.478 32.500 -0.207 0.000 1.025 9 K HN 0.552 nan 8.250 nan 0.000 0.463 10 E N 2.762 123.010 120.200 0.080 0.000 2.266 10 E HA 0.288 4.639 4.350 0.001 0.000 0.268 10 E C -2.519 174.147 176.600 0.109 0.000 0.879 10 E CA -2.335 54.148 56.400 0.139 0.000 0.762 10 E CB 1.946 31.850 29.700 0.340 0.000 1.199 10 E HN 0.345 nan 8.360 nan 0.000 0.422 11 P HA 0.218 nan 4.420 nan 0.000 0.275 11 P C -1.267 176.096 177.300 0.105 0.000 1.228 11 P CA -0.126 63.009 63.100 0.057 0.000 0.786 11 P CB 1.198 32.915 31.700 0.030 0.000 0.927 12 A N 1.856 124.717 122.820 0.068 0.000 2.569 12 A HA 0.786 5.107 4.320 0.001 0.000 0.290 12 A C -0.903 176.707 177.584 0.042 0.000 1.136 12 A CA -0.460 51.628 52.037 0.085 0.000 0.710 12 A CB 1.132 20.156 19.000 0.039 0.000 1.303 12 A HN 0.416 nan 8.150 nan 0.000 0.413 13 T N 1.182 115.769 114.554 0.054 0.000 2.824 13 T HA 0.476 4.827 4.350 0.001 0.000 0.282 13 T C -0.485 174.235 174.700 0.033 0.000 0.993 13 T CA -0.363 61.758 62.100 0.035 0.000 0.967 13 T CB 1.126 70.017 68.868 0.039 0.000 0.960 13 T HN 0.744 nan 8.240 nan 0.000 0.441 14 L N 3.992 125.224 121.223 0.016 0.000 2.490 14 L HA 0.286 4.626 4.340 0.001 0.000 0.274 14 L C 0.452 177.340 176.870 0.031 0.000 1.201 14 L CA 0.613 55.463 54.840 0.016 0.000 0.869 14 L CB -0.191 41.870 42.059 0.003 0.000 1.123 14 L HN 0.767 nan 8.230 nan 0.000 0.484 15 I N 2.459 123.054 120.570 0.042 0.000 3.136 15 I HA 0.199 4.370 4.170 0.001 0.000 0.262 15 I C 0.196 176.332 176.117 0.032 0.000 1.132 15 I CA 0.010 61.336 61.300 0.043 0.000 1.450 15 I CB 0.172 38.207 38.000 0.058 0.000 1.315 15 I HN 0.647 nan 8.210 nan 0.000 0.460 16 K N 0.917 121.338 120.400 0.035 0.000 2.570 16 K HA 0.606 4.926 4.320 0.001 0.000 0.256 16 K C -1.492 175.123 176.600 0.026 0.000 0.939 16 K CA -0.529 55.773 56.287 0.026 0.000 0.833 16 K CB 1.808 34.324 32.500 0.027 0.000 1.318 16 K HN 0.042 nan 8.250 nan 0.000 0.433 17 A N 4.439 127.269 122.820 0.016 0.000 2.354 17 A HA 0.489 4.810 4.320 0.001 0.000 0.269 17 A C 0.426 178.021 177.584 0.018 0.000 1.109 17 A CA -0.520 51.528 52.037 0.017 0.000 0.800 17 A CB -0.020 18.986 19.000 0.009 0.000 1.045 17 A HN 0.824 nan 8.150 nan 0.000 0.489 18 I N -0.251 120.331 120.570 0.020 0.000 3.883 18 I HA 0.205 4.376 4.170 0.001 0.000 0.305 18 I C 0.061 176.185 176.117 0.011 0.000 1.247 18 I CA 0.457 61.765 61.300 0.014 0.000 1.350 18 I CB 0.467 38.475 38.000 0.013 0.000 1.194 18 I HN 0.613 nan 8.210 nan 0.000 0.441 19 D N -1.270 119.140 120.400 0.016 0.000 2.755 19 D HA 0.213 4.854 4.640 0.001 0.000 0.277 19 D C 0.542 176.858 176.300 0.026 0.000 1.261 19 D CA 0.136 54.146 54.000 0.016 0.000 0.759 19 D CB 1.051 41.854 40.800 0.005 0.000 1.279 19 D HN -0.043 nan 8.370 nan 0.000 0.420 20 G N -0.034 108.784 108.800 0.031 0.000 2.485 20 G HA2 -0.202 3.758 3.960 0.001 0.000 0.221 20 G HA3 -0.202 3.758 3.960 0.001 0.000 0.221 20 G C 0.732 175.652 174.900 0.033 0.000 1.115 20 G CA 1.708 46.834 45.100 0.044 0.000 0.751 20 G HN 0.571 nan 8.290 nan 0.000 0.567 21 D N -1.873 118.537 120.400 0.017 0.000 2.469 21 D HA 0.135 4.776 4.640 0.001 0.000 0.213 21 D C 0.388 176.694 176.300 0.010 0.000 1.135 21 D CA 0.009 54.014 54.000 0.009 0.000 0.834 21 D CB 0.082 40.880 40.800 -0.003 0.000 1.009 21 D HN 0.028 nan 8.370 nan 0.000 0.507 22 T N 0.530 115.093 114.554 0.016 0.000 2.881 22 T HA 0.582 4.933 4.350 0.001 0.000 0.290 22 T C -0.748 173.975 174.700 0.039 0.000 1.000 22 T CA -0.730 61.385 62.100 0.026 0.000 0.978 22 T CB 2.273 71.144 68.868 0.005 0.000 0.997 22 T HN 0.150 nan 8.240 nan 0.000 0.443 23 V N 0.819 120.774 119.914 0.069 0.000 2.760 23 V HA 0.750 4.871 4.120 0.001 0.000 0.309 23 V C -0.812 175.365 176.094 0.137 0.000 1.077 23 V CA -1.160 61.184 62.300 0.073 0.000 0.910 23 V CB 1.985 33.830 31.823 0.036 0.000 1.008 23 V HN 0.802 nan 8.190 nan 0.000 0.424 24 K N 4.333 124.798 120.400 0.108 0.000 2.211 24 K HA 0.782 5.103 4.320 0.001 0.000 0.275 24 K C -1.316 175.371 176.600 0.145 0.000 1.024 24 K CA -0.583 55.787 56.287 0.138 0.000 0.887 24 K CB 1.081 33.633 32.500 0.087 0.000 1.084 24 K HN 0.866 nan 8.250 nan 0.000 0.463 25 L N 3.660 125.023 121.223 0.233 0.000 2.371 25 L HA 0.494 4.834 4.340 0.001 0.000 0.262 25 L C -0.634 176.383 176.870 0.244 0.000 1.006 25 L CA -1.361 53.593 54.840 0.190 0.000 0.818 25 L CB 1.924 44.040 42.059 0.094 0.000 1.354 25 L HN 0.611 nan 8.230 nan 0.000 0.415 26 M N 2.681 122.389 119.600 0.181 0.000 2.108 26 M HA 0.286 4.767 4.480 0.001 0.000 0.347 26 M C -1.452 175.000 176.300 0.253 0.000 1.326 26 M CA -0.020 55.391 55.300 0.185 0.000 1.126 26 M CB 0.143 32.808 32.600 0.109 0.000 1.606 26 M HN 0.362 nan 8.290 nan 0.000 0.462 27 Y N 4.672 125.073 120.300 0.168 0.000 2.326 27 Y HA 0.392 4.943 4.550 0.002 0.000 0.331 27 Y C -0.114 175.880 175.900 0.157 0.000 0.962 27 Y CA -0.979 57.239 58.100 0.195 0.000 1.167 27 Y CB 0.927 39.614 38.460 0.378 0.000 1.148 27 Y HN 0.805 nan 8.280 nan 0.000 0.463 28 K N 5.030 125.226 120.400 -0.339 0.000 3.156 28 K HA -0.229 4.092 4.320 0.001 0.000 0.266 28 K C 0.971 177.507 176.600 -0.106 0.000 0.966 28 K CA 1.142 57.248 56.287 -0.303 0.000 0.719 28 K CB -1.424 30.762 32.500 -0.524 0.000 1.333 28 K HN 1.356 nan 8.250 nan 0.000 0.468 29 G N -0.691 108.090 108.800 -0.032 0.000 2.234 29 G HA2 -0.376 3.585 3.960 0.001 0.000 0.260 29 G HA3 -0.376 3.585 3.960 0.001 0.000 0.260 29 G C -0.195 174.728 174.900 0.037 0.000 0.987 29 G CA 0.763 45.866 45.100 0.005 0.000 0.625 29 G HN 0.580 nan 8.290 nan 0.000 0.532 30 Q N 0.438 120.278 119.800 0.068 0.000 2.394 30 Q HA 0.676 5.017 4.340 0.001 0.000 0.273 30 Q C -3.291 172.797 176.000 0.145 0.000 1.089 30 Q CA -2.386 53.472 55.803 0.092 0.000 0.812 30 Q CB 2.496 31.283 28.738 0.082 0.000 1.353 30 Q HN 0.144 nan 8.270 nan 0.000 0.438 31 P HA 0.199 nan 4.420 nan 0.000 0.268 31 P C -0.754 176.628 177.300 0.135 0.000 1.204 31 P CA 0.299 63.476 63.100 0.128 0.000 0.768 31 P CB 0.443 32.194 31.700 0.084 0.000 0.842 32 M N 1.271 120.969 119.600 0.164 0.000 2.414 32 M HA 0.221 4.702 4.480 0.001 0.000 0.287 32 M C -1.034 175.300 176.300 0.056 0.000 1.181 32 M CA -0.335 55.009 55.300 0.072 0.000 0.933 32 M CB 2.367 35.008 32.600 0.069 0.000 1.732 32 M HN 0.114 nan 8.290 nan 0.000 0.486 33 T N 3.248 117.760 114.554 -0.071 0.000 2.806 33 T HA 0.584 4.935 4.350 0.001 0.000 0.290 33 T C -1.133 173.456 174.700 -0.186 0.000 0.966 33 T CA 0.094 62.178 62.100 -0.027 0.000 1.060 33 T CB 0.212 69.067 68.868 -0.023 0.000 0.927 33 T HN 0.276 nan 8.240 nan 0.000 0.485 34 F N 2.075 122.008 119.950 -0.029 0.000 2.482 34 F HA 0.564 5.092 4.527 0.001 0.000 0.331 34 F C 0.371 176.132 175.800 -0.066 0.000 1.115 34 F CA -1.232 56.729 58.000 -0.066 0.000 0.955 34 F CB 1.595 40.523 39.000 -0.120 0.000 1.136 34 F HN 0.261 nan 8.300 nan 0.000 0.452 35 R N 3.583 124.123 120.500 0.067 0.000 2.221 35 R HA 0.407 4.748 4.340 0.001 0.000 0.327 35 R C -1.253 175.048 176.300 0.002 0.000 1.033 35 R CA -0.437 55.670 56.100 0.012 0.000 0.887 35 R CB 0.246 30.524 30.300 -0.037 0.000 1.057 35 R HN 0.535 nan 8.270 nan 0.000 0.455 36 L N 6.056 127.272 121.223 -0.012 0.000 2.462 36 L HA 0.150 4.491 4.340 0.001 0.000 0.272 36 L C 0.406 177.233 176.870 -0.071 0.000 1.166 36 L CA 0.151 54.965 54.840 -0.043 0.000 0.880 36 L CB 0.052 42.099 42.059 -0.020 0.000 1.142 36 L HN 0.688 nan 8.230 nan 0.000 0.473 37 L N 5.060 126.190 121.223 -0.155 0.000 2.456 37 L HA 0.028 4.369 4.340 0.001 0.000 0.272 37 L C 1.175 178.032 176.870 -0.023 0.000 1.189 37 L CA -0.049 54.691 54.840 -0.167 0.000 0.846 37 L CB 0.336 42.098 42.059 -0.495 0.000 1.111 37 L HN 0.589 nan 8.230 nan 0.000 0.475 38 L N 2.126 123.369 121.223 0.033 0.000 4.560 38 L HA -0.179 4.162 4.340 0.001 0.000 0.415 38 L C -0.350 176.559 176.870 0.066 0.000 1.123 38 L CA 0.199 55.093 54.840 0.089 0.000 0.991 38 L CB -1.538 40.623 42.059 0.170 0.000 2.127 38 L HN 0.535 nan 8.230 nan 0.000 0.765 39 V N -4.108 115.828 119.914 0.037 0.000 2.680 39 V HA 0.859 4.980 4.120 0.001 0.000 0.309 39 V C -0.422 175.680 176.094 0.012 0.000 1.052 39 V CA -0.614 61.699 62.300 0.022 0.000 0.908 39 V CB 2.562 34.392 31.823 0.011 0.000 1.001 39 V HN 0.075 nan 8.190 nan 0.000 0.431 40 D N 3.478 123.879 120.400 0.003 0.000 2.481 40 D HA 0.685 5.326 4.640 0.001 0.000 0.246 40 D C -0.657 175.623 176.300 -0.034 0.000 1.109 40 D CA 0.075 54.073 54.000 -0.003 0.000 0.845 40 D CB 1.811 42.620 40.800 0.015 0.000 1.160 40 D HN 0.644 nan 8.370 nan 0.000 0.534 41 I N 3.102 123.653 120.570 -0.032 0.000 2.566 41 I HA 0.295 4.466 4.170 0.001 0.000 0.303 41 I C -1.821 174.274 176.117 -0.037 0.000 0.983 41 I CA -2.173 59.102 61.300 -0.041 0.000 1.235 41 I CB 1.345 39.333 38.000 -0.021 0.000 1.386 41 I HN 0.186 nan 8.210 nan 0.000 0.494 42 P HA 0.082 nan 4.420 nan 0.000 0.226 42 P C -0.468 176.823 177.300 -0.016 0.000 1.783 42 P CA -0.387 62.698 63.100 -0.025 0.000 0.980 42 P CB -0.335 31.371 31.700 0.010 0.000 1.967 43 E N 0.878 121.070 120.200 -0.013 0.000 3.304 43 E HA -0.197 4.154 4.350 0.001 0.000 0.302 43 E C 1.210 177.812 176.600 0.004 0.000 0.892 43 E CA 1.284 57.685 56.400 0.001 0.000 1.000 43 E CB 0.545 30.256 29.700 0.019 0.000 1.014 43 E HN 0.362 nan 8.360 nan 0.000 0.500 44 T N 0.973 115.534 114.554 0.012 0.000 3.023 44 T HA 0.142 4.493 4.350 0.001 0.000 0.249 44 T C 0.526 175.244 174.700 0.030 0.000 1.050 44 T CA -0.239 61.870 62.100 0.014 0.000 1.088 44 T CB 0.344 69.217 68.868 0.009 0.000 0.946 44 T HN 0.068 nan 8.240 nan 0.000 0.480 45 K N 2.893 123.309 120.400 0.028 0.000 2.250 45 K HA 0.346 4.667 4.320 0.001 0.000 0.280 45 K C -0.991 175.650 176.600 0.067 0.000 1.098 45 K CA -0.548 55.753 56.287 0.023 0.000 0.916 45 K CB -0.354 32.138 32.500 -0.014 0.000 1.209 45 K HN 0.594 nan 8.250 nan 0.000 0.461 46 H N 3.862 122.911 119.070 -0.035 0.000 2.865 46 H HA 0.247 4.804 4.556 0.001 0.000 0.362 46 H C -1.698 173.613 175.328 -0.028 0.000 1.114 46 H CA -1.644 54.385 56.048 -0.032 0.000 1.208 46 H CB 2.007 31.754 29.762 -0.025 0.000 1.727 46 H HN 0.264 nan 8.280 nan 0.000 0.534 47 P HA -0.176 nan 4.420 nan 0.000 0.218 47 P C -0.149 176.998 177.300 -0.254 0.000 1.152 47 P CA 1.337 64.182 63.100 -0.425 0.000 0.857 47 P CB 0.479 31.884 31.700 -0.492 0.000 0.787 48 K N -1.948 118.328 120.400 -0.205 0.000 2.633 48 K HA 0.262 4.583 4.320 0.001 0.000 0.320 48 K C -0.637 176.177 176.600 0.357 0.000 1.312 48 K CA -0.378 55.971 56.287 0.104 0.000 1.081 48 K CB 0.977 33.496 32.500 0.032 0.000 1.406 48 K HN -0.242 nan 8.250 nan 0.000 0.519 49 K N 0.731 121.312 120.400 0.301 0.000 2.071 49 K HA 0.620 4.941 4.320 0.001 0.000 0.308 49 K C 0.383 177.002 176.600 0.031 0.000 0.953 49 K CA 0.595 56.943 56.287 0.101 0.000 0.746 49 K CB 0.703 33.149 32.500 -0.089 0.000 3.469 49 K HN 0.397 nan 8.250 nan 0.000 1.213 50 G N -0.666 108.128 108.800 -0.010 0.000 4.490 50 G HA2 0.331 4.291 3.960 0.001 0.000 0.233 50 G HA3 0.331 4.291 3.960 0.001 0.000 0.233 50 G C -1.231 173.653 174.900 -0.027 0.000 1.027 50 G CA 0.227 45.318 45.100 -0.016 0.000 0.829 50 G HN 0.528 nan 8.290 nan 0.000 0.343 51 V N 0.692 120.590 119.914 -0.026 0.000 4.181 51 V HA -0.183 3.938 4.120 0.001 0.000 0.409 51 V C 0.608 176.670 176.094 -0.053 0.000 0.653 51 V CA 0.188 62.471 62.300 -0.029 0.000 1.746 51 V CB -1.443 30.366 31.823 -0.023 0.000 2.149 51 V HN 0.727 nan 8.190 nan 0.000 0.486 52 E N 3.379 123.540 120.200 -0.064 0.000 2.812 52 E HA -0.090 4.261 4.350 0.001 0.000 0.276 52 E C 0.723 177.283 176.600 -0.067 0.000 0.946 52 E CA 0.622 56.976 56.400 -0.075 0.000 0.971 52 E CB 0.406 30.063 29.700 -0.072 0.000 0.960 52 E HN 0.672 nan 8.360 nan 0.000 0.479 53 K N 3.729 124.083 120.400 -0.078 0.000 2.402 53 K HA -0.042 4.279 4.320 0.001 0.000 0.285 53 K C -0.424 176.160 176.600 -0.026 0.000 1.054 53 K CA -0.009 56.195 56.287 -0.137 0.000 1.001 53 K CB 0.214 32.634 32.500 -0.134 0.000 0.946 53 K HN 0.598 nan 8.250 nan 0.000 0.473 54 Y N 0.650 120.905 120.300 -0.074 0.000 4.866 54 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 54 Y C 1.760 177.622 175.900 -0.064 0.000 0.899 54 Y CA 1.067 59.121 58.100 -0.076 0.000 1.720 54 Y CB -1.929 36.463 38.460 -0.114 0.000 1.107 54 Y HN 0.903 nan 8.280 nan 0.000 0.460 55 G N 0.203 109.033 108.800 0.049 0.000 2.446 55 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 55 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 55 G C -0.546 174.370 174.900 0.028 0.000 1.168 55 G CA 1.678 46.794 45.100 0.026 0.000 0.771 55 G HN 0.397 nan 8.290 nan 0.000 0.551 56 P HA -0.022 nan 4.420 nan 0.000 0.216 56 P C 1.462 178.789 177.300 0.045 0.000 1.150 56 P CA 1.313 64.422 63.100 0.016 0.000 0.837 56 P CB 0.066 31.761 31.700 -0.008 0.000 0.786 57 E N -0.412 119.826 120.200 0.064 0.000 2.106 57 E HA -0.089 4.262 4.350 0.001 0.000 0.192 57 E C 2.135 178.809 176.600 0.123 0.000 0.984 57 E CA 1.374 57.838 56.400 0.105 0.000 0.806 57 E CB -1.201 28.590 29.700 0.151 0.000 0.750 57 E HN 0.120 nan 8.360 nan 0.000 0.458 58 A N 0.549 123.424 122.820 0.090 0.000 1.877 58 A HA -0.218 4.103 4.320 0.001 0.000 0.216 58 A C 2.320 179.974 177.584 0.116 0.000 1.186 58 A CA 2.006 54.086 52.037 0.071 0.000 0.620 58 A CB -0.945 18.065 19.000 0.016 0.000 0.822 58 A HN 0.293 nan 8.150 nan 0.000 0.443 59 S N -0.125 115.623 115.700 0.080 0.000 2.382 59 S HA -0.024 4.447 4.470 0.001 0.000 0.228 59 S C 2.098 176.747 174.600 0.083 0.000 1.027 59 S CA 1.598 59.840 58.200 0.069 0.000 0.991 59 S CB -0.467 62.758 63.200 0.041 0.000 0.823 59 S HN 0.852 nan 8.310 nan 0.000 0.469 60 A N 0.333 123.210 122.820 0.094 0.000 1.929 60 A HA 0.109 4.430 4.320 0.001 0.000 0.216 60 A C 1.955 179.599 177.584 0.100 0.000 1.176 60 A CA 1.199 53.283 52.037 0.079 0.000 0.628 60 A CB -1.025 18.018 19.000 0.072 0.000 0.816 60 A HN 0.676 nan 8.150 nan 0.000 0.444 61 F N 1.269 121.222 119.950 0.005 0.000 2.075 61 F HA -0.178 4.350 4.527 0.002 0.000 0.297 61 F C 2.533 178.330 175.800 -0.006 0.000 1.113 61 F CA 2.393 60.394 58.000 0.001 0.000 1.218 61 F CB -0.516 38.486 39.000 0.003 0.000 0.984 61 F HN 0.205 nan 8.300 nan 0.000 0.472 62 T N 0.419 115.112 114.554 0.232 0.000 2.720 62 T HA -0.270 4.081 4.350 0.001 0.000 0.268 62 T C 1.917 176.610 174.700 -0.010 0.000 1.037 62 T CA 1.806 63.967 62.100 0.103 0.000 1.144 62 T CB -0.370 68.565 68.868 0.110 0.000 0.864 62 T HN 0.236 nan 8.240 nan 0.000 0.444 63 K N 0.821 121.222 120.400 0.002 0.000 2.020 63 K HA -0.202 4.119 4.320 0.001 0.000 0.212 63 K C 2.190 178.754 176.600 -0.059 0.000 1.050 63 K CA 1.523 57.798 56.287 -0.020 0.000 0.929 63 K CB -0.016 32.482 32.500 -0.002 0.000 0.714 63 K HN 0.015 nan 8.250 nan 0.000 0.443 64 K N 0.416 120.759 120.400 -0.096 0.000 2.097 64 K HA -0.084 4.237 4.320 0.001 0.000 0.206 64 K C 1.991 178.493 176.600 -0.164 0.000 1.049 64 K CA 1.683 57.894 56.287 -0.126 0.000 0.933 64 K CB -0.206 32.201 32.500 -0.156 0.000 0.717 64 K HN 0.254 nan 8.250 nan 0.000 0.442 65 M N 0.217 119.673 119.600 -0.241 0.000 2.117 65 M HA -0.152 4.329 4.480 0.001 0.000 0.262 65 M C 1.673 177.902 176.300 -0.118 0.000 1.065 65 M CA 1.513 56.680 55.300 -0.222 0.000 1.114 65 M CB 0.100 32.526 32.600 -0.291 0.000 1.361 65 M HN 0.066 nan 8.290 nan 0.000 0.408 66 V N -3.443 116.419 119.914 -0.086 0.000 2.725 66 V HA -0.033 4.088 4.120 0.001 0.000 0.247 66 V C 1.672 177.740 176.094 -0.044 0.000 1.058 66 V CA 1.340 63.607 62.300 -0.055 0.000 1.080 66 V CB -1.050 30.748 31.823 -0.041 0.000 0.713 66 V HN 0.446 nan 8.190 nan 0.000 0.465 67 E N 1.186 121.359 120.200 -0.045 0.000 2.110 67 E HA -0.161 4.190 4.350 0.001 0.000 0.193 67 E C 1.763 178.341 176.600 -0.036 0.000 0.988 67 E CA 1.453 57.832 56.400 -0.034 0.000 0.804 67 E CB -0.114 29.566 29.700 -0.033 0.000 0.745 67 E HN 0.594 nan 8.360 nan 0.000 0.458 68 N N 0.043 118.712 118.700 -0.051 0.000 2.422 68 N HA 0.045 4.786 4.740 0.001 0.000 0.181 68 N C -0.136 175.350 175.510 -0.039 0.000 1.080 68 N CA 0.243 53.265 53.050 -0.047 0.000 0.893 68 N CB 0.284 38.733 38.487 -0.063 0.000 0.973 68 N HN 0.020 nan 8.380 nan 0.000 0.456 69 A N 0.964 123.761 122.820 -0.039 0.000 2.407 69 A HA 0.178 4.499 4.320 0.001 0.000 0.248 69 A C 1.070 178.642 177.584 -0.020 0.000 1.082 69 A CA -0.243 51.776 52.037 -0.029 0.000 0.785 69 A CB 0.606 19.591 19.000 -0.026 0.000 1.020 69 A HN 0.198 nan 8.150 nan 0.000 0.489 70 K N 0.679 121.069 120.400 -0.015 0.000 2.262 70 K HA 0.078 4.399 4.320 0.001 0.000 0.200 70 K C -0.166 176.429 176.600 -0.008 0.000 1.049 70 K CA 0.847 57.127 56.287 -0.011 0.000 0.979 70 K CB 0.092 32.585 32.500 -0.011 0.000 0.773 70 K HN 0.541 nan 8.250 nan 0.000 0.474 71 K N 1.491 121.887 120.400 -0.007 0.000 2.463 71 K HA 0.386 4.707 4.320 0.001 0.000 0.255 71 K C -1.033 175.568 176.600 0.001 0.000 0.942 71 K CA -0.429 55.856 56.287 -0.005 0.000 0.814 71 K CB 2.115 34.610 32.500 -0.008 0.000 1.122 71 K HN -0.092 nan 8.250 nan 0.000 0.425 72 I N 2.779 123.348 120.570 -0.001 0.000 2.441 72 I HA 0.340 4.511 4.170 0.001 0.000 0.295 72 I C -0.123 175.996 176.117 0.003 0.000 0.994 72 I CA -0.534 60.764 61.300 -0.003 0.000 1.144 72 I CB 1.803 39.788 38.000 -0.026 0.000 1.314 72 I HN 0.639 nan 8.210 nan 0.000 0.445 73 E N 3.866 124.084 120.200 0.030 0.000 2.343 73 E HA 0.622 4.973 4.350 0.001 0.000 0.270 73 E C -1.373 175.246 176.600 0.032 0.000 0.895 73 E CA -0.738 55.680 56.400 0.030 0.000 0.767 73 E CB 3.318 33.021 29.700 0.004 0.000 1.248 73 E HN 0.219 nan 8.360 nan 0.000 0.440 74 V N 1.500 121.393 119.914 -0.035 0.000 2.628 74 V HA 0.333 4.454 4.120 0.001 0.000 0.306 74 V C -0.671 175.407 176.094 -0.027 0.000 1.045 74 V CA -0.525 61.659 62.300 -0.193 0.000 0.905 74 V CB 1.797 33.304 31.823 -0.526 0.000 0.997 74 V HN 0.681 nan 8.190 nan 0.000 0.436 75 E N 3.627 123.834 120.200 0.011 0.000 2.325 75 E HA 0.435 4.786 4.350 0.001 0.000 0.248 75 E C -1.405 175.277 176.600 0.137 0.000 0.912 75 E CA -0.516 56.011 56.400 0.213 0.000 0.782 75 E CB 0.855 30.855 29.700 0.500 0.000 1.264 75 E HN 0.468 nan 8.360 nan 0.000 0.417 76 F N 2.088 122.160 119.950 0.204 0.000 2.450 76 F HA 0.162 4.689 4.527 0.001 0.000 0.339 76 F C 1.299 177.213 175.800 0.190 0.000 1.146 76 F CA 0.176 58.268 58.000 0.153 0.000 1.267 76 F CB 0.579 39.656 39.000 0.128 0.000 1.178 76 F HN 0.478 nan 8.300 nan 0.000 0.585 77 D N 0.660 121.261 120.400 0.336 0.000 2.539 77 D HA 0.154 4.794 4.640 0.001 0.000 0.276 77 D C 0.662 177.084 176.300 0.203 0.000 1.206 77 D CA -0.283 53.881 54.000 0.273 0.000 1.081 77 D CB 0.997 41.932 40.800 0.226 0.000 1.142 77 D HN 0.577 nan 8.370 nan 0.000 0.595 78 K N -0.558 119.927 120.400 0.142 0.000 2.374 78 K HA 0.262 4.583 4.320 0.001 0.000 0.196 78 K C 0.946 177.590 176.600 0.074 0.000 1.023 78 K CA -0.467 55.878 56.287 0.096 0.000 1.103 78 K CB 0.494 33.036 32.500 0.069 0.000 0.848 78 K HN 0.212 nan 8.250 nan 0.000 0.528 79 G N 1.221 110.073 108.800 0.087 0.000 2.574 79 G HA2 0.098 4.059 3.960 0.001 0.000 0.248 79 G HA3 0.098 4.059 3.960 0.001 0.000 0.248 79 G C -0.818 174.125 174.900 0.071 0.000 1.422 79 G CA -0.701 44.437 45.100 0.064 0.000 1.051 79 G HN 0.208 nan 8.290 nan 0.000 0.560 80 Q N -0.570 119.271 119.800 0.068 0.000 2.330 80 Q HA 0.169 4.510 4.340 0.001 0.000 0.279 80 Q C 0.809 176.890 176.000 0.134 0.000 1.024 80 Q CA 0.331 56.183 55.803 0.082 0.000 0.900 80 Q CB 1.220 30.008 28.738 0.083 0.000 1.221 80 Q HN 0.417 nan 8.270 nan 0.000 0.396 81 R N 0.350 120.897 120.500 0.079 0.000 2.362 81 R HA 0.069 4.409 4.340 0.001 0.000 0.227 81 R C 0.172 176.547 176.300 0.124 0.000 0.905 81 R CA 0.422 56.587 56.100 0.108 0.000 1.067 81 R CB 0.650 30.856 30.300 -0.157 0.000 1.078 81 R HN 0.692 nan 8.270 nan 0.000 0.516 82 T N -1.575 113.029 114.554 0.083 0.000 2.903 82 T HA 0.317 4.668 4.350 0.001 0.000 0.299 82 T C -0.811 173.928 174.700 0.064 0.000 1.093 82 T CA -1.187 60.940 62.100 0.046 0.000 1.002 82 T CB 2.359 71.226 68.868 -0.002 0.000 1.127 82 T HN -0.021 nan 8.240 nan 0.000 0.488 83 D N 0.413 120.821 120.400 0.013 0.000 2.539 83 D HA 0.295 4.936 4.640 0.001 0.000 0.276 83 D C 1.035 177.320 176.300 -0.025 0.000 1.206 83 D CA -1.007 52.990 54.000 -0.004 0.000 1.081 83 D CB 0.698 41.444 40.800 -0.090 0.000 1.142 83 D HN 0.707 nan 8.370 nan 0.000 0.595 84 K N -1.388 118.941 120.400 -0.118 0.000 2.439 84 K HA -0.044 4.277 4.320 0.001 0.000 0.197 84 K C 0.855 177.218 176.600 -0.395 0.000 1.041 84 K CA 0.924 57.051 56.287 -0.267 0.000 0.970 84 K CB -0.501 31.780 32.500 -0.365 0.000 0.773 84 K HN 0.301 nan 8.250 nan 0.000 0.479 85 Y N 0.714 120.997 120.300 -0.028 0.000 2.461 85 Y HA 0.257 4.808 4.550 0.001 0.000 0.277 85 Y C 1.422 177.298 175.900 -0.040 0.000 1.182 85 Y CA 0.027 58.107 58.100 -0.032 0.000 1.276 85 Y CB 0.544 38.981 38.460 -0.039 0.000 1.087 85 Y HN 0.308 nan 8.280 nan 0.000 0.519 86 G N 0.819 109.647 108.800 0.046 0.000 2.159 86 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 86 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 86 G C 0.137 175.018 174.900 -0.031 0.000 0.977 86 G CA -0.306 44.796 45.100 0.005 0.000 0.652 86 G HN 0.381 nan 8.290 nan 0.000 0.531 87 R N 0.521 121.011 120.500 -0.017 0.000 2.390 87 R HA 0.524 4.865 4.340 0.001 0.000 0.291 87 R C 0.895 177.110 176.300 -0.142 0.000 1.070 87 R CA -0.167 55.874 56.100 -0.099 0.000 1.014 87 R CB 0.739 31.009 30.300 -0.049 0.000 1.007 87 R HN 0.321 nan 8.270 nan 0.000 0.466 88 G N 2.936 111.529 108.800 -0.345 0.000 2.406 88 G HA2 0.286 4.247 3.960 0.001 0.000 0.251 88 G HA3 0.286 4.247 3.960 0.001 0.000 0.251 88 G C -0.213 174.670 174.900 -0.027 0.000 1.271 88 G CA -0.703 44.245 45.100 -0.254 0.000 0.859 88 G HN 0.402 nan 8.290 nan 0.000 0.540 89 L N 1.958 123.271 121.223 0.151 0.000 2.276 89 L HA 0.662 5.003 4.340 0.001 0.000 0.286 89 L C 0.422 177.287 176.870 -0.008 0.000 1.024 89 L CA -0.388 54.487 54.840 0.058 0.000 0.826 89 L CB 1.147 43.239 42.059 0.055 0.000 1.211 89 L HN 0.695 nan 8.230 nan 0.000 0.422 90 A N 2.711 125.439 122.820 -0.154 0.000 2.602 90 A HA 0.740 5.061 4.320 0.001 0.000 0.290 90 A C -1.837 175.507 177.584 -0.400 0.000 1.114 90 A CA -0.546 51.281 52.037 -0.349 0.000 0.683 90 A CB 1.036 19.731 19.000 -0.508 0.000 1.281 90 A HN 0.428 nan 8.150 nan 0.000 0.416 91 Y N 0.596 120.859 120.300 -0.062 0.000 2.308 91 Y HA 0.583 5.134 4.550 0.001 0.000 0.329 91 Y C 0.472 176.247 175.900 -0.209 0.000 1.111 91 Y CA -0.432 57.602 58.100 -0.110 0.000 1.179 91 Y CB 0.900 39.354 38.460 -0.010 0.000 1.201 91 Y HN 0.355 nan 8.280 nan 0.000 0.483 92 I N 3.863 124.326 120.570 -0.179 0.000 2.474 92 I HA 0.274 4.445 4.170 0.001 0.000 0.294 92 I C -1.083 174.853 176.117 -0.301 0.000 1.005 92 I CA -1.145 60.043 61.300 -0.186 0.000 1.113 92 I CB 1.521 39.413 38.000 -0.181 0.000 1.289 92 I HN 0.549 nan 8.210 nan 0.000 0.436 93 Y N 3.348 123.612 120.300 -0.060 0.000 2.393 93 Y HA 0.627 5.178 4.550 0.002 0.000 0.341 93 Y C 0.325 176.193 175.900 -0.054 0.000 0.988 93 Y CA -0.857 57.215 58.100 -0.046 0.000 1.078 93 Y CB 2.093 40.526 38.460 -0.045 0.000 1.203 93 Y HN 0.609 nan 8.280 nan 0.000 0.453 94 A N 2.423 125.289 122.820 0.077 0.000 2.285 94 A HA 0.528 4.849 4.320 0.001 0.000 0.310 94 A C -0.582 177.022 177.584 0.033 0.000 1.266 94 A CA -0.715 51.337 52.037 0.025 0.000 0.832 94 A CB 0.097 19.083 19.000 -0.023 0.000 1.163 94 A HN 0.894 nan 8.150 nan 0.000 0.499 95 D N 2.109 122.524 120.400 0.025 0.000 2.689 95 D HA -0.206 4.435 4.640 0.001 0.000 0.237 95 D C 1.234 177.552 176.300 0.030 0.000 1.148 95 D CA 2.504 56.513 54.000 0.014 0.000 0.656 95 D CB -1.159 39.640 40.800 -0.002 0.000 1.050 95 D HN 1.895 nan 8.370 nan 0.000 0.426 96 G N -0.804 108.030 108.800 0.056 0.000 2.184 96 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 96 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 96 G C 0.374 175.375 174.900 0.168 0.000 0.975 96 G CA 0.743 45.881 45.100 0.062 0.000 0.642 96 G HN 0.421 nan 8.290 nan 0.000 0.536 97 K N 0.279 120.772 120.400 0.156 0.000 2.206 97 K HA 0.478 4.799 4.320 0.001 0.000 0.264 97 K C 0.257 176.886 176.600 0.049 0.000 0.967 97 K CA -0.815 55.542 56.287 0.117 0.000 0.844 97 K CB 1.235 33.760 32.500 0.042 0.000 1.099 97 K HN 0.244 nan 8.250 nan 0.000 0.441 98 M N 4.463 124.011 119.600 -0.087 0.000 2.227 98 M HA -0.031 4.450 4.480 0.001 0.000 0.349 98 M C 0.929 177.109 176.300 -0.200 0.000 1.443 98 M CA -0.042 54.990 55.300 -0.446 0.000 1.110 98 M CB 0.802 33.074 32.600 -0.547 0.000 1.773 98 M HN 0.393 nan 8.290 nan 0.000 0.463 99 V N 4.875 124.678 119.914 -0.185 0.000 2.358 99 V HA -0.292 3.828 4.120 0.001 0.000 0.246 99 V C 1.639 177.731 176.094 -0.004 0.000 1.047 99 V CA 2.136 64.416 62.300 -0.034 0.000 1.035 99 V CB -0.998 30.809 31.823 -0.028 0.000 0.658 99 V HN 0.831 nan 8.190 nan 0.000 0.452 100 N N 0.559 119.225 118.700 -0.057 0.000 2.061 100 N HA -0.230 4.511 4.740 0.001 0.000 0.193 100 N C 1.861 177.368 175.510 -0.005 0.000 1.030 100 N CA 1.812 54.861 53.050 -0.001 0.000 0.856 100 N CB -0.380 38.149 38.487 0.070 0.000 1.023 100 N HN 0.655 nan 8.380 nan 0.000 0.424 101 E N 0.341 120.514 120.200 -0.044 0.000 2.072 101 E HA -0.082 4.268 4.350 0.001 0.000 0.191 101 E C 1.853 178.448 176.600 -0.008 0.000 0.985 101 E CA 0.919 57.298 56.400 -0.036 0.000 0.801 101 E CB -0.094 29.560 29.700 -0.077 0.000 0.750 101 E HN 0.371 nan 8.360 nan 0.000 0.452 102 A N 1.277 124.118 122.820 0.035 0.000 1.908 102 A HA -0.178 4.143 4.320 0.001 0.000 0.218 102 A C 2.219 179.789 177.584 -0.024 0.000 1.181 102 A CA 1.227 53.333 52.037 0.114 0.000 0.627 102 A CB -0.734 18.455 19.000 0.315 0.000 0.818 102 A HN 0.317 nan 8.150 nan 0.000 0.445 103 L N -0.634 120.558 121.223 -0.051 0.000 2.042 103 L HA -0.184 4.156 4.340 0.001 0.000 0.210 103 L C 2.556 179.300 176.870 -0.210 0.000 1.076 103 L CA 1.265 55.938 54.840 -0.279 0.000 0.749 103 L CB -0.496 41.490 42.059 -0.122 0.000 0.893 103 L HN 0.271 nan 8.230 nan 0.000 0.432 104 V N -0.465 119.399 119.914 -0.084 0.000 2.358 104 V HA -0.243 3.878 4.120 0.001 0.000 0.246 104 V C 2.616 178.698 176.094 -0.020 0.000 1.047 104 V CA 1.652 63.937 62.300 -0.025 0.000 1.035 104 V CB -0.586 31.243 31.823 0.011 0.000 0.658 104 V HN 0.396 nan 8.190 nan 0.000 0.452 105 R N 0.790 121.267 120.500 -0.040 0.000 2.127 105 R HA -0.178 4.163 4.340 0.001 0.000 0.238 105 R C 2.063 178.337 176.300 -0.043 0.000 1.134 105 R CA 1.627 57.709 56.100 -0.029 0.000 0.975 105 R CB -0.647 29.644 30.300 -0.015 0.000 0.865 105 R HN 0.498 nan 8.270 nan 0.000 0.447 106 Q N -0.808 118.922 119.800 -0.117 0.000 2.444 106 Q HA 0.174 4.515 4.340 0.001 0.000 0.206 106 Q C 0.484 176.395 176.000 -0.148 0.000 0.948 106 Q CA 0.841 56.545 55.803 -0.165 0.000 0.946 106 Q CB 0.156 28.658 28.738 -0.393 0.000 1.027 106 Q HN 0.531 nan 8.270 nan 0.000 0.513 107 G N 0.044 108.805 108.800 -0.065 0.000 2.160 107 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 107 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 107 G C 0.344 175.077 174.900 -0.278 0.000 1.008 107 G CA 0.587 45.675 45.100 -0.021 0.000 0.724 107 G HN 0.426 nan 8.290 nan 0.000 0.514 108 L N -0.523 120.526 121.223 -0.290 0.000 2.667 108 L HA 0.633 4.974 4.340 0.001 0.000 0.232 108 L C 1.138 177.865 176.870 -0.239 0.000 1.138 108 L CA 0.649 55.298 54.840 -0.319 0.000 0.921 108 L CB 0.162 41.999 42.059 -0.371 0.000 1.180 108 L HN 0.629 nan 8.230 nan 0.000 0.487 109 A N -0.277 122.426 122.820 -0.196 0.000 2.605 109 A HA 0.652 4.973 4.320 0.001 0.000 0.294 109 A C -1.206 176.341 177.584 -0.062 0.000 1.062 109 A CA -0.751 51.209 52.037 -0.128 0.000 0.682 109 A CB 1.363 20.317 19.000 -0.078 0.000 1.278 109 A HN 0.017 nan 8.150 nan 0.000 0.410 110 K N 0.088 120.458 120.400 -0.049 0.000 2.168 110 K HA 0.669 4.990 4.320 0.001 0.000 0.239 110 K C -0.657 175.967 176.600 0.040 0.000 0.999 110 K CA -0.751 55.566 56.287 0.051 0.000 0.900 110 K CB 1.756 34.266 32.500 0.017 0.000 1.111 110 K HN 0.341 nan 8.250 nan 0.000 0.452 111 V N 2.247 122.193 119.914 0.054 0.000 2.488 111 V HA 0.252 4.373 4.120 0.001 0.000 0.277 111 V C 0.246 176.322 176.094 -0.029 0.000 1.046 111 V CA -0.379 61.935 62.300 0.023 0.000 0.986 111 V CB 0.729 32.565 31.823 0.023 0.000 0.989 111 V HN 0.890 nan 8.190 nan 0.000 0.475 112 A N 5.004 127.824 122.820 -0.000 0.000 2.259 112 A HA 0.615 4.936 4.320 0.001 0.000 0.278 112 A C -0.433 177.140 177.584 -0.019 0.000 1.107 112 A CA -0.373 51.663 52.037 -0.002 0.000 0.828 112 A CB 0.130 19.181 19.000 0.086 0.000 1.111 112 A HN 0.702 nan 8.150 nan 0.000 0.498 113 Y N -0.503 119.843 120.300 0.076 0.000 2.578 113 Y HA 0.241 4.792 4.550 0.001 0.000 0.339 113 Y C 0.860 176.824 175.900 0.107 0.000 1.231 113 Y CA 0.108 58.258 58.100 0.084 0.000 1.461 113 Y CB 0.230 38.739 38.460 0.082 0.000 1.323 113 Y HN 0.277 nan 8.280 nan 0.000 0.590 114 V N 3.881 123.943 119.914 0.246 0.000 2.529 114 V HA -0.166 3.955 4.120 0.001 0.000 0.292 114 V C -0.444 175.785 176.094 0.225 0.000 1.028 114 V CA -0.066 62.354 62.300 0.199 0.000 1.074 114 V CB -0.462 31.445 31.823 0.141 0.000 0.958 114 V HN 0.590 nan 8.190 nan 0.000 0.481 115 Y N 6.598 126.950 120.300 0.087 0.000 2.353 115 Y HA 0.361 4.912 4.550 0.001 0.000 0.340 115 Y C 0.754 176.682 175.900 0.048 0.000 0.972 115 Y CA -1.270 56.868 58.100 0.063 0.000 1.157 115 Y CB 0.426 38.919 38.460 0.056 0.000 1.157 115 Y HN 0.670 nan 8.280 nan 0.000 0.495 116 K N 4.710 124.922 120.400 -0.314 0.000 3.278 116 K HA -0.218 4.103 4.320 0.001 0.000 0.270 116 K C 0.841 177.399 176.600 -0.070 0.000 0.955 116 K CA 1.013 57.137 56.287 -0.273 0.000 0.723 116 K CB -2.002 30.220 32.500 -0.464 0.000 1.382 116 K HN 1.369 nan 8.250 nan 0.000 0.461 117 G N -0.123 108.670 108.800 -0.011 0.000 2.179 117 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 117 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 117 G C -0.110 174.830 174.900 0.067 0.000 0.977 117 G CA 0.195 45.310 45.100 0.025 0.000 0.641 117 G HN 0.407 nan 8.290 nan 0.000 0.533 118 N N 1.390 120.149 118.700 0.100 0.000 2.719 118 N HA 0.308 5.049 4.740 0.001 0.000 0.243 118 N C 0.635 176.237 175.510 0.153 0.000 1.104 118 N CA 0.400 53.530 53.050 0.132 0.000 0.981 118 N CB 0.681 39.252 38.487 0.140 0.000 1.290 118 N HN 0.689 nan 8.380 nan 0.000 0.513 119 N N -1.106 117.677 118.700 0.137 0.000 2.232 119 N HA 0.026 4.767 4.740 0.001 0.000 0.240 119 N C 0.687 176.257 175.510 0.101 0.000 1.307 119 N CA -0.291 52.840 53.050 0.135 0.000 0.859 119 N CB -0.088 38.455 38.487 0.094 0.000 1.260 119 N HN -0.090 nan 8.380 nan 0.000 0.501 120 T N -0.112 114.481 114.554 0.064 0.000 2.720 120 T HA -0.137 4.214 4.350 0.001 0.000 0.268 120 T C 0.508 175.089 174.700 -0.198 0.000 1.037 120 T CA 1.426 63.452 62.100 -0.123 0.000 1.144 120 T CB -0.296 68.402 68.868 -0.284 0.000 0.864 120 T HN 0.418 nan 8.240 nan 0.000 0.444 121 H N 0.386 119.463 119.070 0.011 0.000 2.505 121 H HA 0.318 4.875 4.556 0.001 0.000 0.289 121 H C 1.819 177.155 175.328 0.014 0.000 1.052 121 H CA -0.229 55.764 56.048 -0.092 0.000 1.156 121 H CB -0.009 29.515 29.762 -0.398 0.000 1.507 121 H HN 0.517 nan 8.280 nan 0.000 0.548 122 E N 0.814 121.102 120.200 0.147 0.000 2.058 122 E HA -0.178 4.173 4.350 0.001 0.000 0.194 122 E C 1.394 178.039 176.600 0.075 0.000 0.997 122 E CA 0.927 57.398 56.400 0.117 0.000 0.801 122 E CB 0.493 30.251 29.700 0.097 0.000 0.746 122 E HN 0.336 nan 8.360 nan 0.000 0.450 123 Q N 0.337 120.173 119.800 0.061 0.000 2.079 123 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 123 Q C 2.417 178.434 176.000 0.028 0.000 0.974 123 Q CA 0.748 56.573 55.803 0.036 0.000 0.840 123 Q CB -0.459 28.297 28.738 0.030 0.000 0.898 123 Q HN 0.312 nan 8.270 nan 0.000 0.430 124 L N 0.582 121.830 121.223 0.042 0.000 2.013 124 L HA -0.198 4.143 4.340 0.001 0.000 0.212 124 L C 2.147 179.021 176.870 0.006 0.000 1.073 124 L CA 1.587 56.438 54.840 0.018 0.000 0.753 124 L CB -0.510 41.554 42.059 0.009 0.000 0.890 124 L HN 0.136 nan 8.230 nan 0.000 0.432 125 L N -1.052 120.189 121.223 0.029 0.000 2.093 125 L HA -0.120 4.220 4.340 0.001 0.000 0.208 125 L C 2.791 179.669 176.870 0.014 0.000 1.085 125 L CA 0.862 55.717 54.840 0.026 0.000 0.755 125 L CB -0.651 41.446 42.059 0.063 0.000 0.904 125 L HN 0.204 nan 8.230 nan 0.000 0.435 126 R N 0.422 120.930 120.500 0.013 0.000 2.096 126 R HA -0.141 4.200 4.340 0.001 0.000 0.235 126 R C 2.271 178.550 176.300 -0.034 0.000 1.127 126 R CA 1.122 57.216 56.100 -0.010 0.000 0.968 126 R CB -0.223 30.072 30.300 -0.008 0.000 0.861 126 R HN 0.380 nan 8.270 nan 0.000 0.440 127 K N 0.267 120.651 120.400 -0.026 0.000 2.009 127 K HA -0.143 4.178 4.320 0.001 0.000 0.210 127 K C 2.119 178.689 176.600 -0.050 0.000 1.049 127 K CA 1.683 57.948 56.287 -0.038 0.000 0.929 127 K CB -0.192 32.293 32.500 -0.024 0.000 0.714 127 K HN 0.125 nan 8.250 nan 0.000 0.440 128 A N 1.193 123.991 122.820 -0.037 0.000 1.933 128 A HA -0.239 4.082 4.320 0.001 0.000 0.218 128 A C 2.014 179.568 177.584 -0.051 0.000 1.175 128 A CA 1.761 53.776 52.037 -0.037 0.000 0.628 128 A CB -0.452 18.535 19.000 -0.022 0.000 0.814 128 A HN 0.445 nan 8.150 nan 0.000 0.444 129 E N -0.228 119.942 120.200 -0.049 0.000 2.106 129 E HA -0.071 4.280 4.350 0.001 0.000 0.192 129 E C 2.119 178.576 176.600 -0.239 0.000 0.984 129 E CA 0.817 57.174 56.400 -0.070 0.000 0.806 129 E CB -0.220 29.470 29.700 -0.016 0.000 0.750 129 E HN 0.545 nan 8.360 nan 0.000 0.458 130 A N 0.864 123.565 122.820 -0.199 0.000 1.902 130 A HA -0.249 4.072 4.320 0.001 0.000 0.217 130 A C 2.127 179.563 177.584 -0.246 0.000 1.181 130 A CA 1.758 53.648 52.037 -0.244 0.000 0.623 130 A CB -0.577 18.329 19.000 -0.156 0.000 0.818 130 A HN 0.263 nan 8.150 nan 0.000 0.443 131 Q N -0.209 119.491 119.800 -0.166 0.000 2.119 131 Q HA 0.031 4.371 4.340 0.001 0.000 0.201 131 Q C 1.982 177.895 176.000 -0.145 0.000 0.972 131 Q CA 1.975 57.702 55.803 -0.128 0.000 0.847 131 Q CB -0.598 28.093 28.738 -0.079 0.000 0.903 131 Q HN 0.554 nan 8.270 nan 0.000 0.433 132 A N -0.019 122.703 122.820 -0.163 0.000 2.014 132 A HA -0.120 4.201 4.320 0.001 0.000 0.218 132 A C 2.008 179.429 177.584 -0.272 0.000 1.163 132 A CA 1.431 53.400 52.037 -0.115 0.000 0.652 132 A CB -0.386 18.632 19.000 0.031 0.000 0.808 132 A HN 0.336 nan 8.150 nan 0.000 0.449 133 K N -0.176 119.850 120.400 -0.625 0.000 2.116 133 K HA -0.060 4.261 4.320 0.001 0.000 0.203 133 K C 2.115 178.518 176.600 -0.329 0.000 1.052 133 K CA 1.178 56.974 56.287 -0.818 0.000 0.952 133 K CB -0.099 31.706 32.500 -1.157 0.000 0.729 133 K HN 0.370 nan 8.250 nan 0.000 0.446 134 K N 0.989 121.234 120.400 -0.258 0.000 2.209 134 K HA -0.157 4.164 4.320 0.001 0.000 0.204 134 K C 0.745 177.292 176.600 -0.088 0.000 1.048 134 K CA 1.454 57.654 56.287 -0.146 0.000 0.940 134 K CB 0.173 32.598 32.500 -0.125 0.000 0.729 134 K HN 0.243 nan 8.250 nan 0.000 0.451 135 E N 0.220 120.374 120.200 -0.077 0.000 2.474 135 E HA 0.037 4.388 4.350 0.001 0.000 0.195 135 E C -0.571 176.031 176.600 0.003 0.000 1.039 135 E CA -0.103 56.279 56.400 -0.030 0.000 0.881 135 E CB 0.421 30.107 29.700 -0.023 0.000 0.970 135 E HN 0.138 nan 8.360 nan 0.000 0.486 136 K N 0.932 121.339 120.400 0.012 0.000 3.077 136 K HA -0.196 4.125 4.320 0.001 0.000 0.264 136 K C -0.487 176.177 176.600 0.107 0.000 1.008 136 K CA 0.336 56.671 56.287 0.081 0.000 0.740 136 K CB -1.640 30.895 32.500 0.057 0.000 1.273 136 K HN 0.295 nan 8.250 nan 0.000 0.477 137 L N 1.450 122.752 121.223 0.132 0.000 2.319 137 L HA 0.062 4.403 4.340 0.001 0.000 0.280 137 L C 1.453 178.326 176.870 0.006 0.000 1.099 137 L CA 0.155 55.043 54.840 0.080 0.000 0.828 137 L CB 0.513 42.611 42.059 0.064 0.000 1.150 137 L HN 0.380 nan 8.230 nan 0.000 0.442 138 N N 2.296 120.938 118.700 -0.097 0.000 1.866 138 N HA -0.389 4.352 4.740 0.001 0.000 0.151 138 N C 1.245 176.305 175.510 -0.751 0.000 0.464 138 N CA 2.718 55.536 53.050 -0.387 0.000 1.302 138 N CB -0.814 37.364 38.487 -0.514 0.000 1.343 138 N HN 0.790 nan 8.380 nan 0.000 0.418 139 I N -2.270 117.640 120.570 -1.099 0.000 2.423 139 I HA -0.115 4.056 4.170 0.001 0.000 0.254 139 I C 1.694 177.445 176.117 -0.609 0.000 1.151 139 I CA 1.711 62.425 61.300 -0.976 0.000 1.421 139 I CB -0.567 36.816 38.000 -1.030 0.000 1.079 139 I HN 0.404 nan 8.210 nan 0.000 0.431 140 W N 2.549 123.729 121.300 -0.200 0.000 3.388 140 W HA 0.277 4.938 4.660 0.001 0.000 0.324 140 W C 1.556 178.037 176.519 -0.064 0.000 1.250 140 W CA -0.159 57.123 57.345 -0.106 0.000 1.809 140 W CB -0.336 29.065 29.460 -0.099 0.000 1.083 140 W HN 0.155 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.752 115.700 0.086 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.256 58.200 0.093 0.000 1.107 141 S CB 0.000 63.253 63.200 0.089 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517