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 2h88_1_P DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSLAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAAIASE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 T N 1.624 116.181 114.554 0.005 0.000 2.886 3 T HA 0.667 5.016 4.350 -0.002 0.000 0.292 3 T C 0.261 174.965 174.700 0.007 0.000 1.012 3 T CA 0.150 62.255 62.100 0.009 0.000 0.982 3 T CB 1.446 70.322 68.868 0.012 0.000 1.018 3 T HN 1.410 nan 8.240 nan 0.000 0.451 4 T N 0.055 114.615 114.554 0.010 0.000 2.856 4 T HA 0.454 4.803 4.350 -0.002 0.000 0.306 4 T C 1.765 176.470 174.700 0.009 0.000 1.062 4 T CA -0.214 61.891 62.100 0.008 0.000 1.083 4 T CB 0.646 69.521 68.868 0.011 0.000 0.984 4 T HN 0.650 nan 8.240 nan 0.000 0.542 5 A N 1.487 124.309 122.820 0.004 0.000 1.940 5 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 5 A C 2.408 180.002 177.584 0.016 0.000 1.176 5 A CA 1.466 53.504 52.037 0.001 0.000 0.631 5 A CB -0.770 18.226 19.000 -0.006 0.000 0.814 5 A HN 0.924 nan 8.150 nan 0.000 0.446 6 K N -0.378 120.036 120.400 0.022 0.000 2.097 6 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 6 K C 1.899 178.532 176.600 0.054 0.000 1.049 6 K CA 1.626 57.937 56.287 0.039 0.000 0.933 6 K CB -0.179 32.340 32.500 0.032 0.000 0.717 6 K HN 0.666 nan 8.250 nan 0.000 0.442 7 E N 0.770 120.995 120.200 0.043 0.000 2.107 7 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 7 E C 1.879 178.515 176.600 0.060 0.000 0.982 7 E CA 0.878 57.308 56.400 0.050 0.000 0.809 7 E CB 0.055 29.776 29.700 0.035 0.000 0.756 7 E HN 0.330 nan 8.360 nan 0.000 0.459 8 E N 0.573 120.800 120.200 0.045 0.000 2.077 8 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 8 E C 2.051 178.695 176.600 0.072 0.000 0.989 8 E CA 1.113 57.540 56.400 0.044 0.000 0.800 8 E CB -0.037 29.669 29.700 0.010 0.000 0.746 8 E HN 0.254 nan 8.360 nan 0.000 0.452 9 M N 0.183 119.830 119.600 0.078 0.000 2.132 9 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 9 M C 2.480 178.963 176.300 0.306 0.000 1.065 9 M CA 1.367 56.752 55.300 0.141 0.000 1.122 9 M CB -0.163 32.531 32.600 0.156 0.000 1.365 9 M HN 0.134 nan 8.290 nan 0.000 0.411 10 A N 0.323 123.286 122.820 0.239 0.000 1.902 10 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 10 A C 2.171 179.886 177.584 0.218 0.000 1.181 10 A CA 1.846 54.033 52.037 0.251 0.000 0.623 10 A CB -0.751 18.336 19.000 0.145 0.000 0.818 10 A HN 0.469 nan 8.150 nan 0.000 0.443 11 R N -1.577 119.013 120.500 0.149 0.000 2.096 11 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 11 R C 1.974 178.329 176.300 0.091 0.000 1.127 11 R CA 1.745 57.906 56.100 0.102 0.000 0.968 11 R CB -0.445 29.897 30.300 0.070 0.000 0.861 11 R HN 0.540 nan 8.270 nan 0.000 0.440 12 F N -0.159 119.741 119.950 -0.084 0.000 2.095 12 F HA -0.206 4.319 4.527 -0.002 0.000 0.298 12 F C 1.351 176.983 175.800 -0.279 0.000 1.104 12 F CA 1.714 59.570 58.000 -0.240 0.000 1.232 12 F CB -0.343 38.421 39.000 -0.394 0.000 0.987 12 F HN 0.047 nan 8.300 nan 0.000 0.475 13 W N 0.713 122.098 121.300 0.141 0.000 2.418 13 W HA -0.081 4.578 4.660 -0.002 0.000 0.292 13 W C 2.600 179.073 176.519 -0.078 0.000 1.213 13 W CA 0.985 58.324 57.345 -0.010 0.000 1.283 13 W CB -0.528 29.000 29.460 0.113 0.000 1.119 13 W HN 0.015 nan 8.180 nan 0.000 0.542 14 E N 1.496 121.796 120.200 0.166 0.000 2.051 14 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 14 E C 2.006 178.606 176.600 -0.000 0.000 0.991 14 E CA 1.569 58.018 56.400 0.082 0.000 0.799 14 E CB -0.309 29.433 29.700 0.071 0.000 0.748 14 E HN 0.298 nan 8.360 nan 0.000 0.449 15 K N 0.139 120.501 120.400 -0.063 0.000 2.002 15 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 15 K C 1.857 178.361 176.600 -0.161 0.000 1.048 15 K CA 1.489 57.712 56.287 -0.108 0.000 0.930 15 K CB -0.125 32.299 32.500 -0.127 0.000 0.714 15 K HN 0.030 nan 8.250 nan 0.000 0.438 16 N N 0.401 118.918 118.700 -0.305 0.000 2.216 16 N HA -0.111 4.628 4.740 -0.002 0.000 0.183 16 N C 1.838 177.265 175.510 -0.137 0.000 1.017 16 N CA 1.863 54.724 53.050 -0.314 0.000 0.861 16 N CB -0.313 37.788 38.487 -0.644 0.000 0.986 16 N HN 0.510 nan 8.380 nan 0.000 0.428 17 T N -0.411 114.117 114.554 -0.044 0.000 2.995 17 T HA -0.071 4.278 4.350 -0.002 0.000 0.269 17 T C 1.504 176.209 174.700 0.008 0.000 1.091 17 T CA 0.841 62.960 62.100 0.033 0.000 1.128 17 T CB -0.077 68.853 68.868 0.104 0.000 0.891 17 T HN 0.382 nan 8.240 nan 0.000 0.492 18 K N 1.671 122.065 120.400 -0.011 0.000 2.372 18 K HA 0.253 4.572 4.320 -0.002 0.000 0.200 18 K C 0.846 177.434 176.600 -0.021 0.000 1.022 18 K CA -0.251 56.031 56.287 -0.009 0.000 1.125 18 K CB 0.305 32.803 32.500 -0.004 0.000 0.855 18 K HN 0.426 nan 8.250 nan 0.000 0.524 19 S N -0.413 115.265 115.700 -0.038 0.000 2.713 19 S HA 0.220 4.689 4.470 -0.002 0.000 0.277 19 S C 0.601 175.185 174.600 -0.027 0.000 1.168 19 S CA -0.691 57.484 58.200 -0.040 0.000 0.994 19 S CB 1.611 64.771 63.200 -0.067 0.000 1.054 19 S HN 0.086 nan 8.310 nan 0.000 0.555 20 S N -0.104 115.582 115.700 -0.024 0.000 2.605 20 S HA 0.235 4.703 4.470 -0.002 0.000 0.217 20 S C 0.451 175.042 174.600 -0.015 0.000 0.958 20 S CA -0.355 57.836 58.200 -0.015 0.000 0.919 20 S CB -0.321 62.873 63.200 -0.011 0.000 0.780 20 S HN 0.512 nan 8.310 nan 0.000 0.507 21 R N 2.865 123.349 120.500 -0.028 0.000 2.537 21 R HA 0.220 4.559 4.340 -0.002 0.000 0.280 21 R C -2.192 174.102 176.300 -0.009 0.000 1.058 21 R CA -0.923 55.163 56.100 -0.025 0.000 1.057 21 R CB -0.075 30.196 30.300 -0.048 0.000 0.973 21 R HN 0.205 nan 8.270 nan 0.000 0.438 22 P HA 0.126 nan 4.420 nan 0.000 0.278 22 P C -1.100 176.220 177.300 0.033 0.000 1.258 22 P CA -0.658 62.455 63.100 0.021 0.000 0.811 22 P CB 0.762 32.476 31.700 0.023 0.000 1.063 23 L N 1.546 122.804 121.223 0.058 0.000 2.275 23 L HA 0.272 4.611 4.340 -0.002 0.000 0.288 23 L C 0.457 177.390 176.870 0.105 0.000 1.046 23 L CA -0.069 54.824 54.840 0.087 0.000 0.805 23 L CB 0.719 42.850 42.059 0.120 0.000 1.193 23 L HN 0.522 nan 8.230 nan 0.000 0.426 24 S N 6.215 121.978 115.700 0.105 0.000 2.572 24 S HA 0.426 4.895 4.470 -0.002 0.000 0.279 24 S C -2.184 172.510 174.600 0.156 0.000 1.341 24 S CA -0.977 57.284 58.200 0.102 0.000 1.043 24 S CB -0.005 63.248 63.200 0.088 0.000 0.887 24 S HN 0.634 nan 8.310 nan 0.000 0.516 25 P HA 0.177 nan 4.420 nan 0.000 0.270 25 P C 0.116 177.467 177.300 0.086 0.000 1.223 25 P CA -0.072 63.034 63.100 0.010 0.000 0.785 25 P CB 0.469 32.152 31.700 -0.028 0.000 0.923 26 H N 0.191 119.306 119.070 0.075 0.000 4.628 26 H HA 0.115 4.670 4.556 -0.002 0.000 0.104 26 H C 1.539 176.924 175.328 0.095 0.000 1.244 26 H CA -0.157 55.941 56.048 0.082 0.000 0.821 26 H CB -0.597 29.188 29.762 0.039 0.000 1.330 26 H HN 0.194 nan 8.280 nan 0.000 0.172 27 I N 3.106 123.730 120.570 0.089 0.000 2.423 27 I HA -0.225 3.944 4.170 -0.002 0.000 0.254 27 I C 2.165 178.345 176.117 0.104 0.000 1.151 27 I CA 1.843 63.219 61.300 0.128 0.000 1.421 27 I CB -0.495 37.634 38.000 0.216 0.000 1.079 27 I HN 0.526 nan 8.210 nan 0.000 0.431 28 S N 0.040 115.731 115.700 -0.015 0.000 2.522 28 S HA -0.042 4.427 4.470 -0.002 0.000 0.227 28 S C 1.553 176.190 174.600 0.063 0.000 0.986 28 S CA 0.866 59.087 58.200 0.034 0.000 0.929 28 S CB -0.629 62.552 63.200 -0.031 0.000 0.769 28 S HN 0.571 nan 8.310 nan 0.000 0.529 29 I N -4.210 116.396 120.570 0.060 0.000 4.327 29 I HA 0.500 4.669 4.170 -0.002 0.000 0.331 29 I C 0.048 176.181 176.117 0.027 0.000 1.348 29 I CA -1.161 60.167 61.300 0.046 0.000 1.152 29 I CB -0.392 37.621 38.000 0.022 0.000 1.151 29 I HN 0.038 nan 8.210 nan 0.000 0.410 30 Y N 3.410 123.696 120.300 -0.024 0.000 2.425 30 Y HA 0.303 4.852 4.550 -0.002 0.000 0.331 30 Y C 0.910 176.752 175.900 -0.097 0.000 1.157 30 Y CA -0.263 57.786 58.100 -0.085 0.000 1.372 30 Y CB 0.623 38.978 38.460 -0.174 0.000 1.253 30 Y HN 0.074 nan 8.280 nan 0.000 0.536 31 K N 5.564 125.693 120.400 -0.451 0.000 2.339 31 K HA 0.063 4.382 4.320 -0.002 0.000 0.286 31 K C -1.089 175.520 176.600 0.015 0.000 1.050 31 K CA -0.293 55.914 56.287 -0.134 0.000 0.956 31 K CB 0.392 32.786 32.500 -0.176 0.000 0.990 31 K HN 0.636 nan 8.250 nan 0.000 0.475 32 W N 2.272 123.630 121.300 0.097 0.000 2.184 32 W HA 0.106 4.766 4.660 -0.001 0.000 0.338 32 W C 0.541 177.120 176.519 0.102 0.000 1.257 32 W CA 0.073 57.494 57.345 0.126 0.000 1.243 32 W CB 0.997 30.515 29.460 0.097 0.000 1.122 32 W HN 0.629 nan 8.180 nan 0.000 0.585 33 S N 0.978 116.889 115.700 0.352 0.000 2.667 33 S HA 0.388 4.857 4.470 -0.002 0.000 0.292 33 S C -0.005 174.754 174.600 0.264 0.000 1.126 33 S CA -0.835 57.509 58.200 0.240 0.000 0.881 33 S CB 1.501 64.799 63.200 0.164 0.000 1.132 33 S HN 0.414 nan 8.310 nan 0.000 0.492 34 L N 1.518 122.858 121.223 0.194 0.000 2.017 34 L HA 0.187 4.526 4.340 -0.002 0.000 0.208 34 L C -1.140 175.857 176.870 0.212 0.000 1.073 34 L CA 1.758 56.711 54.840 0.189 0.000 0.745 34 L CB -1.809 40.335 42.059 0.142 0.000 0.894 34 L HN 0.578 nan 8.230 nan 0.000 0.432 35 P HA -0.184 nan 4.420 nan 0.000 0.216 35 P C 2.034 179.459 177.300 0.208 0.000 1.150 35 P CA 1.568 64.780 63.100 0.186 0.000 0.837 35 P CB -0.131 31.652 31.700 0.137 0.000 0.786 36 M N -0.768 118.959 119.600 0.212 0.000 2.132 36 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 36 M C 1.928 178.483 176.300 0.424 0.000 1.065 36 M CA 2.072 57.505 55.300 0.222 0.000 1.122 36 M CB -0.434 32.232 32.600 0.110 0.000 1.365 36 M HN -0.118 nan 8.290 nan 0.000 0.411 37 A N 0.361 123.493 122.820 0.521 0.000 1.933 37 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 37 A C 2.020 179.796 177.584 0.321 0.000 1.175 37 A CA 1.778 54.078 52.037 0.439 0.000 0.628 37 A CB -0.679 18.472 19.000 0.253 0.000 0.814 37 A HN 0.634 nan 8.150 nan 0.000 0.444 38 M N -0.955 118.839 119.600 0.324 0.000 2.319 38 M HA -0.078 4.401 4.480 -0.002 0.000 0.265 38 M C 2.419 178.978 176.300 0.432 0.000 1.068 38 M CA 1.355 56.894 55.300 0.398 0.000 1.118 38 M CB -0.181 32.646 32.600 0.378 0.000 1.395 38 M HN 0.518 nan 8.290 nan 0.000 0.435 39 S N 1.403 117.318 115.700 0.358 0.000 2.357 39 S HA -0.089 4.380 4.470 -0.002 0.000 0.221 39 S C 1.772 176.584 174.600 0.353 0.000 1.031 39 S CA 1.179 59.593 58.200 0.356 0.000 0.982 39 S CB -0.307 63.045 63.200 0.254 0.000 0.853 39 S HN 0.567 nan 8.310 nan 0.000 0.458 40 I N -0.599 120.164 120.570 0.322 0.000 2.546 40 I HA 0.023 4.192 4.170 -0.002 0.000 0.255 40 I C 2.068 178.324 176.117 0.231 0.000 1.163 40 I CA 1.282 62.747 61.300 0.275 0.000 1.457 40 I CB -1.039 37.145 38.000 0.306 0.000 1.092 40 I HN 0.106 nan 8.210 nan 0.000 0.434 41 T N -0.032 114.658 114.554 0.226 0.000 2.867 41 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 41 T C 1.763 176.604 174.700 0.235 0.000 1.057 41 T CA 1.936 64.096 62.100 0.099 0.000 1.136 41 T CB -0.510 68.291 68.868 -0.112 0.000 0.874 41 T HN 0.548 nan 8.240 nan 0.000 0.466 42 H N 1.423 120.724 119.070 0.385 0.000 2.353 42 H HA 0.043 4.598 4.556 -0.002 0.000 0.300 42 H C 2.472 178.004 175.328 0.340 0.000 1.090 42 H CA 1.778 58.101 56.048 0.459 0.000 1.327 42 H CB -0.031 29.954 29.762 0.372 0.000 1.383 42 H HN 0.212 nan 8.280 nan 0.000 0.508 43 R N -0.304 120.355 120.500 0.265 0.000 2.081 43 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 43 R C 2.514 178.865 176.300 0.085 0.000 1.131 43 R CA 1.497 57.688 56.100 0.153 0.000 0.960 43 R CB -0.684 29.713 30.300 0.162 0.000 0.856 43 R HN 0.439 nan 8.270 nan 0.000 0.436 44 G N -0.362 108.493 108.800 0.091 0.000 2.418 44 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 44 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 44 G C 1.501 176.410 174.900 0.014 0.000 1.158 44 G CA 1.271 46.398 45.100 0.045 0.000 0.771 44 G HN 0.562 nan 8.290 nan 0.000 0.545 45 T N -0.967 113.608 114.554 0.034 0.000 2.821 45 T HA 0.072 4.421 4.350 -0.002 0.000 0.267 45 T C 2.457 177.070 174.700 -0.146 0.000 1.046 45 T CA 1.571 63.675 62.100 0.006 0.000 1.139 45 T CB -0.672 68.275 68.868 0.132 0.000 0.871 45 T HN 0.237 nan 8.240 nan 0.000 0.454 46 G N 1.292 109.976 108.800 -0.192 0.000 2.446 46 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 46 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 46 G C 1.662 176.437 174.900 -0.207 0.000 1.168 46 G CA 1.023 45.878 45.100 -0.409 0.000 0.771 46 G HN 0.474 nan 8.290 nan 0.000 0.551 47 V N 1.545 121.404 119.914 -0.092 0.000 2.343 47 V HA -0.124 3.995 4.120 -0.002 0.000 0.247 47 V C 3.326 179.383 176.094 -0.062 0.000 1.051 47 V CA 2.016 64.282 62.300 -0.056 0.000 1.036 47 V CB -0.838 30.974 31.823 -0.017 0.000 0.654 47 V HN 0.489 nan 8.190 nan 0.000 0.451 48 A N -0.316 122.467 122.820 -0.061 0.000 1.902 48 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 48 A C 2.215 179.758 177.584 -0.068 0.000 1.181 48 A CA 1.708 53.716 52.037 -0.048 0.000 0.623 48 A CB -0.520 18.461 19.000 -0.032 0.000 0.818 48 A HN 0.503 nan 8.150 nan 0.000 0.443 49 L N -0.691 120.461 121.223 -0.119 0.000 2.083 49 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 49 L C 2.842 179.644 176.870 -0.113 0.000 1.083 49 L CA 1.422 56.179 54.840 -0.139 0.000 0.752 49 L CB -0.362 41.554 42.059 -0.239 0.000 0.899 49 L HN 0.331 nan 8.230 nan 0.000 0.433 50 S N -0.160 115.476 115.700 -0.108 0.000 2.371 50 S HA -0.056 4.413 4.470 -0.002 0.000 0.224 50 S C 1.940 176.515 174.600 -0.042 0.000 1.029 50 S CA 0.952 59.108 58.200 -0.074 0.000 0.978 50 S CB -0.152 63.009 63.200 -0.065 0.000 0.833 50 S HN 0.281 nan 8.310 nan 0.000 0.466 51 L N 0.898 122.100 121.223 -0.035 0.000 2.131 51 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 51 L C 2.690 179.558 176.870 -0.003 0.000 1.092 51 L CA 1.137 55.968 54.840 -0.015 0.000 0.759 51 L CB -1.132 40.919 42.059 -0.013 0.000 0.903 51 L HN 0.398 nan 8.230 nan 0.000 0.435 52 G N -0.130 108.662 108.800 -0.013 0.000 2.433 52 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 52 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 52 G C 1.601 176.519 174.900 0.030 0.000 1.186 52 G CA 0.865 45.968 45.100 0.005 0.000 0.779 52 G HN 0.164 nan 8.290 nan 0.000 0.543 53 V N 0.993 120.902 119.914 -0.009 0.000 2.407 53 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 53 V C 3.128 179.265 176.094 0.072 0.000 1.055 53 V CA 2.221 64.524 62.300 0.004 0.000 1.049 53 V CB -0.457 31.337 31.823 -0.048 0.000 0.662 53 V HN 0.351 nan 8.190 nan 0.000 0.455 54 S N -0.272 115.451 115.700 0.038 0.000 2.383 54 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 54 S C 1.874 176.503 174.600 0.049 0.000 1.026 54 S CA 1.295 59.517 58.200 0.037 0.000 0.981 54 S CB -0.261 62.946 63.200 0.013 0.000 0.818 54 S HN 0.461 nan 8.310 nan 0.000 0.472 55 L N -0.227 121.029 121.223 0.055 0.000 2.056 55 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 55 L C 2.195 179.098 176.870 0.056 0.000 1.078 55 L CA 1.252 56.117 54.840 0.042 0.000 0.749 55 L CB -0.489 41.594 42.059 0.039 0.000 0.901 55 L HN 0.299 nan 8.230 nan 0.000 0.433 56 F N 0.289 120.218 119.950 -0.034 0.000 2.075 56 F HA -0.287 4.239 4.527 -0.002 0.000 0.297 56 F C 2.880 178.656 175.800 -0.038 0.000 1.113 56 F CA 1.906 59.883 58.000 -0.037 0.000 1.218 56 F CB -0.306 38.662 39.000 -0.052 0.000 0.984 56 F HN -0.072 nan 8.300 nan 0.000 0.472 57 S N 0.104 115.905 115.700 0.168 0.000 2.370 57 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 57 S C 1.981 176.550 174.600 -0.050 0.000 1.033 57 S CA 1.533 59.773 58.200 0.066 0.000 1.011 57 S CB -0.705 62.551 63.200 0.093 0.000 0.852 57 S HN 0.404 nan 8.310 nan 0.000 0.457 58 L N 1.382 122.581 121.223 -0.041 0.000 2.109 58 L HA 0.197 4.536 4.340 -0.002 0.000 0.207 58 L C 2.384 179.196 176.870 -0.097 0.000 1.086 58 L CA 1.847 56.655 54.840 -0.053 0.000 0.760 58 L CB -1.004 41.037 42.059 -0.031 0.000 0.910 58 L HN 0.292 nan 8.230 nan 0.000 0.437 59 A N -0.554 122.174 122.820 -0.153 0.000 1.930 59 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 59 A C 2.442 179.895 177.584 -0.219 0.000 1.175 59 A CA 1.515 53.434 52.037 -0.196 0.000 0.627 59 A CB -1.035 17.809 19.000 -0.259 0.000 0.815 59 A HN 0.526 nan 8.150 nan 0.000 0.443 60 A N -0.245 122.395 122.820 -0.299 0.000 1.933 60 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 60 A C 2.086 179.606 177.584 -0.107 0.000 1.175 60 A CA 1.544 53.440 52.037 -0.236 0.000 0.628 60 A CB -0.523 18.317 19.000 -0.267 0.000 0.814 60 A HN 0.478 nan 8.150 nan 0.000 0.444 61 L N -1.232 119.938 121.223 -0.087 0.000 2.341 61 L HA 0.057 4.396 4.340 -0.002 0.000 0.214 61 L C 1.898 178.745 176.870 -0.039 0.000 1.115 61 L CA 0.477 55.288 54.840 -0.048 0.000 0.820 61 L CB -0.134 41.903 42.059 -0.036 0.000 0.944 61 L HN 0.333 nan 8.230 nan 0.000 0.452 62 L N -1.267 119.926 121.223 -0.050 0.000 2.672 62 L HA 0.204 4.543 4.340 -0.002 0.000 0.236 62 L C 0.667 177.522 176.870 -0.024 0.000 1.092 62 L CA -0.192 54.627 54.840 -0.035 0.000 0.887 62 L CB 0.348 42.385 42.059 -0.037 0.000 1.168 62 L HN 0.075 nan 8.230 nan 0.000 0.502 63 L N 1.257 122.462 121.223 -0.030 0.000 2.397 63 L HA 0.112 4.451 4.340 -0.002 0.000 0.271 63 L C -0.987 175.918 176.870 0.058 0.000 1.148 63 L CA -1.292 53.558 54.840 0.016 0.000 0.825 63 L CB 0.678 42.729 42.059 -0.013 0.000 1.117 63 L HN -0.145 nan 8.230 nan 0.000 0.456 64 P HA -0.080 nan 4.420 nan 0.000 0.215 64 P C -0.075 177.221 177.300 -0.007 0.000 1.157 64 P CA 1.117 64.228 63.100 0.017 0.000 0.863 64 P CB 0.247 31.943 31.700 -0.008 0.000 0.787 65 E N -0.349 119.850 120.200 -0.002 0.000 2.280 65 E HA 0.245 4.594 4.350 -0.002 0.000 0.261 65 E C 0.228 176.892 176.600 0.106 0.000 1.088 65 E CA -0.387 55.931 56.400 -0.136 0.000 0.915 65 E CB 0.504 29.773 29.700 -0.719 0.000 1.141 65 E HN 0.198 nan 8.360 nan 0.000 0.433 66 Q N -0.044 119.791 119.800 0.059 0.000 2.185 66 Q HA 0.175 4.514 4.340 -0.002 0.000 0.225 66 Q C 0.838 177.026 176.000 0.314 0.000 0.983 66 Q CA -0.590 55.322 55.803 0.182 0.000 0.950 66 Q CB 0.551 29.363 28.738 0.125 0.000 1.176 66 Q HN 0.414 nan 8.270 nan 0.000 0.510 67 F N 2.239 122.302 119.950 0.190 0.000 2.063 67 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 67 F C -0.906 175.020 175.800 0.210 0.000 1.109 67 F CA 1.859 60.000 58.000 0.234 0.000 1.212 67 F CB -1.106 37.995 39.000 0.169 0.000 0.973 67 F HN 0.554 nan 8.300 nan 0.000 0.480 68 P HA -0.229 nan 4.420 nan 0.000 0.217 68 P C 1.740 178.988 177.300 -0.087 0.000 1.148 68 P CA 1.957 65.051 63.100 -0.011 0.000 0.828 68 P CB -0.440 31.301 31.700 0.068 0.000 0.783 69 H N -1.116 117.854 119.070 -0.166 0.000 2.353 69 H HA -0.158 4.397 4.556 -0.002 0.000 0.300 69 H C 1.624 176.750 175.328 -0.337 0.000 1.090 69 H CA 1.710 57.587 56.048 -0.284 0.000 1.327 69 H CB -0.718 28.787 29.762 -0.428 0.000 1.383 69 H HN 0.190 nan 8.280 nan 0.000 0.508 70 Y N -0.037 120.218 120.300 -0.076 0.000 2.314 70 Y HA -0.120 4.429 4.550 -0.002 0.000 0.293 70 Y C 3.048 178.784 175.900 -0.274 0.000 1.129 70 Y CA 0.846 58.857 58.100 -0.148 0.000 1.201 70 Y CB -0.121 38.291 38.460 -0.081 0.000 0.999 70 Y HN -0.005 nan 8.280 nan 0.000 0.541 71 V N -0.166 119.599 119.914 -0.248 0.000 2.343 71 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 71 V C 2.494 178.489 176.094 -0.164 0.000 1.051 71 V CA 1.710 63.864 62.300 -0.244 0.000 1.036 71 V CB -1.212 30.429 31.823 -0.303 0.000 0.654 71 V HN 0.473 nan 8.190 nan 0.000 0.451 72 A N -0.372 122.329 122.820 -0.198 0.000 1.902 72 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 72 A C 2.480 179.952 177.584 -0.186 0.000 1.181 72 A CA 2.052 53.982 52.037 -0.179 0.000 0.623 72 A CB -0.834 18.044 19.000 -0.203 0.000 0.818 72 A HN 0.354 nan 8.150 nan 0.000 0.443 73 V N -0.130 119.625 119.914 -0.265 0.000 2.332 73 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 73 V C 2.392 178.431 176.094 -0.092 0.000 1.055 73 V CA 2.526 64.708 62.300 -0.196 0.000 1.038 73 V CB -0.425 31.268 31.823 -0.218 0.000 0.651 73 V HN 0.332 nan 8.190 nan 0.000 0.450 74 V N 0.043 119.915 119.914 -0.069 0.000 2.358 74 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 74 V C 2.528 178.603 176.094 -0.032 0.000 1.047 74 V CA 2.447 64.728 62.300 -0.032 0.000 1.035 74 V CB -0.825 30.987 31.823 -0.018 0.000 0.658 74 V HN 0.544 nan 8.190 nan 0.000 0.452 75 K N 0.963 121.336 120.400 -0.045 0.000 2.152 75 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 75 K C 2.352 178.933 176.600 -0.031 0.000 1.048 75 K CA 1.713 57.980 56.287 -0.032 0.000 0.933 75 K CB -0.373 32.103 32.500 -0.038 0.000 0.721 75 K HN 0.631 nan 8.250 nan 0.000 0.447 76 S N 1.130 116.802 115.700 -0.046 0.000 2.447 76 S HA -0.067 4.402 4.470 -0.002 0.000 0.233 76 S C 1.824 176.409 174.600 -0.025 0.000 1.006 76 S CA 0.718 58.894 58.200 -0.040 0.000 0.957 76 S CB -0.418 62.748 63.200 -0.057 0.000 0.773 76 S HN 0.234 nan 8.310 nan 0.000 0.507 77 L N 0.973 122.184 121.223 -0.020 0.000 2.478 77 L HA 0.168 4.507 4.340 -0.002 0.000 0.223 77 L C 0.742 177.609 176.870 -0.004 0.000 1.140 77 L CA 0.153 54.987 54.840 -0.010 0.000 0.842 77 L CB -0.990 41.066 42.059 -0.004 0.000 0.953 77 L HN 0.200 nan 8.230 nan 0.000 0.452 78 S N 1.066 116.764 115.700 -0.004 0.000 3.524 78 S HA -0.141 4.328 4.470 -0.002 0.000 0.377 78 S C 0.363 174.967 174.600 0.008 0.000 0.949 78 S CA 0.174 58.375 58.200 0.002 0.000 1.264 78 S CB -1.833 61.367 63.200 0.000 0.000 0.918 78 S HN 0.282 nan 8.310 nan 0.000 0.517 79 L N 0.995 122.225 121.223 0.012 0.000 2.467 79 L HA 0.282 4.621 4.340 -0.002 0.000 0.270 79 L C 1.211 178.095 176.870 0.023 0.000 1.205 79 L CA -0.228 54.622 54.840 0.018 0.000 0.828 79 L CB 0.415 42.487 42.059 0.022 0.000 1.101 79 L HN 0.458 nan 8.230 nan 0.000 0.479 80 S N 1.797 117.512 115.700 0.024 0.000 2.552 80 S HA 0.063 4.532 4.470 -0.002 0.000 0.289 80 S C -1.534 173.090 174.600 0.041 0.000 1.304 80 S CA -0.960 57.256 58.200 0.027 0.000 1.063 80 S CB 0.726 63.941 63.200 0.024 0.000 0.848 80 S HN 0.394 nan 8.310 nan 0.000 0.499 81 P HA 0.029 nan 4.420 nan 0.000 0.222 81 P C 1.020 178.371 177.300 0.084 0.000 1.147 81 P CA 1.204 64.337 63.100 0.055 0.000 0.790 81 P CB 0.019 31.738 31.700 0.031 0.000 0.780 82 A N -0.745 122.113 122.820 0.063 0.000 1.935 82 A HA -0.056 4.262 4.320 -0.002 0.000 0.214 82 A C 2.012 179.675 177.584 0.133 0.000 1.178 82 A CA 0.848 52.933 52.037 0.080 0.000 0.640 82 A CB -1.440 17.577 19.000 0.028 0.000 0.825 82 A HN 0.151 nan 8.150 nan 0.000 0.447 83 L N 0.037 121.313 121.223 0.089 0.000 2.093 83 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 83 L C 2.099 179.026 176.870 0.096 0.000 1.085 83 L CA 1.601 56.489 54.840 0.080 0.000 0.755 83 L CB -0.402 41.688 42.059 0.051 0.000 0.904 83 L HN 0.405 nan 8.230 nan 0.000 0.435 84 I N -1.590 119.042 120.570 0.103 0.000 2.252 84 I HA -0.318 3.851 4.170 -0.002 0.000 0.245 84 I C 2.348 178.543 176.117 0.131 0.000 1.102 84 I CA 1.455 62.815 61.300 0.100 0.000 1.385 84 I CB -0.374 37.681 38.000 0.092 0.000 1.064 84 I HN 0.362 nan 8.210 nan 0.000 0.414 85 Y N 1.419 121.753 120.300 0.057 0.000 2.181 85 Y HA -0.285 4.264 4.550 -0.002 0.000 0.288 85 Y C 2.710 178.677 175.900 0.111 0.000 1.146 85 Y CA 1.907 60.054 58.100 0.078 0.000 1.164 85 Y CB -0.256 38.237 38.460 0.054 0.000 0.982 85 Y HN 0.042 nan 8.280 nan 0.000 0.515 86 S N 0.244 116.023 115.700 0.132 0.000 2.383 86 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 86 S C 2.227 176.861 174.600 0.056 0.000 1.026 86 S CA 0.923 59.160 58.200 0.063 0.000 0.981 86 S CB -0.683 62.573 63.200 0.093 0.000 0.818 86 S HN 0.637 nan 8.310 nan 0.000 0.472 87 A N 1.783 124.635 122.820 0.053 0.000 1.930 87 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 87 A C 2.036 179.643 177.584 0.037 0.000 1.175 87 A CA 1.191 53.258 52.037 0.050 0.000 0.627 87 A CB -0.334 18.695 19.000 0.048 0.000 0.815 87 A HN 0.404 nan 8.150 nan 0.000 0.443 88 K N -1.591 118.812 120.400 0.005 0.000 2.097 88 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 88 K C 1.732 178.314 176.600 -0.029 0.000 1.050 88 K CA 1.388 57.664 56.287 -0.018 0.000 0.938 88 K CB -0.300 32.176 32.500 -0.040 0.000 0.718 88 K HN 0.503 nan 8.250 nan 0.000 0.442 89 F N 1.698 121.522 119.950 -0.210 0.000 2.134 89 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 89 F C 2.194 178.004 175.800 0.016 0.000 1.097 89 F CA 1.464 59.380 58.000 -0.141 0.000 1.264 89 F CB -0.223 38.648 39.000 -0.215 0.000 1.001 89 F HN -0.029 nan 8.300 nan 0.000 0.479 90 A N 0.209 123.129 122.820 0.167 0.000 1.933 90 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 90 A C 2.250 179.864 177.584 0.050 0.000 1.175 90 A CA 1.681 53.784 52.037 0.110 0.000 0.628 90 A CB -1.063 17.993 19.000 0.093 0.000 0.814 90 A HN 0.494 nan 8.150 nan 0.000 0.444 91 L N -1.232 120.004 121.223 0.021 0.000 2.179 91 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 91 L C 2.432 179.288 176.870 -0.023 0.000 1.096 91 L CA 0.823 55.666 54.840 0.005 0.000 0.779 91 L CB -0.136 41.925 42.059 0.004 0.000 0.922 91 L HN 0.325 nan 8.230 nan 0.000 0.443 92 V N -1.036 118.840 119.914 -0.063 0.000 2.878 92 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 92 V C 2.146 178.162 176.094 -0.129 0.000 1.075 92 V CA 0.903 63.141 62.300 -0.103 0.000 1.096 92 V CB -0.016 31.728 31.823 -0.131 0.000 0.724 92 V HN 0.336 nan 8.190 nan 0.000 0.467 93 F N 3.000 122.776 119.950 -0.289 0.000 2.043 93 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 93 F C 0.038 175.811 175.800 -0.046 0.000 1.121 93 F CA 2.798 60.641 58.000 -0.260 0.000 1.199 93 F CB -1.287 37.520 39.000 -0.322 0.000 0.968 93 F HN 0.262 nan 8.300 nan 0.000 0.478 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 1.932 179.266 177.300 0.057 0.000 1.149 94 P CA 1.321 64.506 63.100 0.143 0.000 0.817 94 P CB -0.245 31.525 31.700 0.117 0.000 0.785 95 L N -0.098 121.113 121.223 -0.021 0.000 2.109 95 L HA 0.002 4.341 4.340 -0.002 0.000 0.207 95 L C 2.660 179.490 176.870 -0.066 0.000 1.086 95 L CA 1.842 56.653 54.840 -0.047 0.000 0.760 95 L CB -1.494 40.512 42.059 -0.089 0.000 0.910 95 L HN -0.106 nan 8.230 nan 0.000 0.437 96 S N -1.589 114.040 115.700 -0.120 0.000 2.356 96 S HA -0.278 4.191 4.470 -0.002 0.000 0.223 96 S C 2.098 176.679 174.600 -0.032 0.000 1.032 96 S CA 1.463 59.585 58.200 -0.130 0.000 1.005 96 S CB -0.664 62.455 63.200 -0.134 0.000 0.867 96 S HN 0.631 nan 8.310 nan 0.000 0.449 97 Y N 1.277 121.458 120.300 -0.197 0.000 2.097 97 Y HA -0.230 4.318 4.550 -0.002 0.000 0.282 97 Y C 2.377 178.334 175.900 0.096 0.000 1.152 97 Y CA 2.607 60.659 58.100 -0.080 0.000 1.136 97 Y CB -0.980 37.381 38.460 -0.165 0.000 0.975 97 Y HN 0.546 nan 8.280 nan 0.000 0.498 98 H N -0.739 118.429 119.070 0.164 0.000 2.387 98 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 98 H C 2.064 177.414 175.328 0.036 0.000 1.099 98 H CA 2.436 58.548 56.048 0.107 0.000 1.315 98 H CB -0.276 29.477 29.762 -0.014 0.000 1.380 98 H HN 0.383 nan 8.280 nan 0.000 0.513 99 T N -0.779 113.766 114.554 -0.015 0.000 2.701 99 T HA -0.179 4.170 4.350 -0.002 0.000 0.263 99 T C 1.645 176.192 174.700 -0.256 0.000 1.040 99 T CA 1.564 63.544 62.100 -0.200 0.000 1.147 99 T CB -0.524 68.096 68.868 -0.412 0.000 0.865 99 T HN 0.498 nan 8.240 nan 0.000 0.426 100 W N 1.802 122.995 121.300 -0.178 0.000 2.381 100 W HA 0.018 4.677 4.660 -0.001 0.000 0.301 100 W C 2.596 178.938 176.519 -0.296 0.000 1.205 100 W CA 0.314 57.522 57.345 -0.228 0.000 1.285 100 W CB -0.335 28.974 29.460 -0.253 0.000 1.133 100 W HN 0.260 nan 8.180 nan 0.000 0.521 101 N N 0.255 118.862 118.700 -0.155 0.000 2.331 101 N HA -0.105 4.634 4.740 -0.002 0.000 0.180 101 N C 1.929 177.301 175.510 -0.230 0.000 1.019 101 N CA 1.162 54.045 53.050 -0.278 0.000 0.881 101 N CB -0.366 37.888 38.487 -0.389 0.000 0.972 101 N HN 0.195 nan 8.380 nan 0.000 0.435 102 G N 1.308 110.029 108.800 -0.132 0.000 2.402 102 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.216 102 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.216 102 G C 1.598 176.441 174.900 -0.095 0.000 1.162 102 G CA 0.260 45.295 45.100 -0.108 0.000 0.777 102 G HN 0.246 nan 8.290 nan 0.000 0.539 103 I N 0.088 120.592 120.570 -0.110 0.000 2.226 103 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 103 I C 2.828 178.830 176.117 -0.191 0.000 1.100 103 I CA 1.125 62.362 61.300 -0.104 0.000 1.374 103 I CB -0.203 37.770 38.000 -0.044 0.000 1.057 103 I HN 0.127 nan 8.210 nan 0.000 0.413 104 R N 0.104 120.423 120.500 -0.303 0.000 2.091 104 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 104 R C 2.482 178.320 176.300 -0.769 0.000 1.136 104 R CA 1.548 57.276 56.100 -0.620 0.000 0.959 104 R CB -0.293 29.570 30.300 -0.730 0.000 0.856 104 R HN 0.429 nan 8.270 nan 0.000 0.437 105 H N 0.337 119.138 119.070 -0.448 0.000 2.353 105 H HA -0.108 4.447 4.556 -0.002 0.000 0.300 105 H C 2.154 177.463 175.328 -0.032 0.000 1.090 105 H CA 1.789 57.767 56.048 -0.117 0.000 1.327 105 H CB -0.007 29.698 29.762 -0.096 0.000 1.383 105 H HN 0.249 nan 8.280 nan 0.000 0.508 106 L N -0.050 121.193 121.223 0.032 0.000 2.141 106 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 106 L C 2.633 179.509 176.870 0.009 0.000 1.094 106 L CA 0.364 55.225 54.840 0.035 0.000 0.763 106 L CB -0.212 41.847 42.059 -0.000 0.000 0.908 106 L HN 0.035 nan 8.230 nan 0.000 0.437 107 V N -1.433 118.420 119.914 -0.102 0.000 2.427 107 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 107 V C 2.245 178.324 176.094 -0.025 0.000 1.051 107 V CA 1.421 63.652 62.300 -0.115 0.000 1.048 107 V CB -0.507 31.168 31.823 -0.246 0.000 0.666 107 V HN 0.514 nan 8.190 nan 0.000 0.456 108 W N 0.640 121.865 121.300 -0.126 0.000 2.358 108 W HA -0.094 4.565 4.660 -0.002 0.000 0.303 108 W C 2.261 178.880 176.519 0.168 0.000 1.208 108 W CA 1.253 58.511 57.345 -0.145 0.000 1.274 108 W CB -1.006 28.269 29.460 -0.309 0.000 1.138 108 W HN 0.370 nan 8.180 nan 0.000 0.515 109 D N -0.442 120.164 120.400 0.344 0.000 2.263 109 D HA -0.145 4.494 4.640 -0.002 0.000 0.208 109 D C 1.980 178.397 176.300 0.196 0.000 0.971 109 D CA 1.227 55.380 54.000 0.255 0.000 0.867 109 D CB -0.448 40.459 40.800 0.179 0.000 0.929 109 D HN 0.219 nan 8.370 nan 0.000 0.492 110 M N -0.932 118.771 119.600 0.172 0.000 2.618 110 M HA 0.146 4.625 4.480 -0.002 0.000 0.240 110 M C 1.069 177.472 176.300 0.171 0.000 1.123 110 M CA 0.502 55.879 55.300 0.129 0.000 1.060 110 M CB 0.610 33.258 32.600 0.081 0.000 1.535 110 M HN 0.065 nan 8.290 nan 0.000 0.507 111 G N 1.680 110.661 108.800 0.302 0.000 2.131 111 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.223 111 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.223 111 G C -0.249 174.923 174.900 0.453 0.000 0.990 111 G CA -0.132 45.191 45.100 0.372 0.000 0.671 111 G HN 0.441 nan 8.290 nan 0.000 0.521 112 K N -0.792 119.828 120.400 0.367 0.000 2.267 112 K HA 0.657 4.975 4.320 -0.002 0.000 0.246 112 K C 1.067 177.743 176.600 0.125 0.000 0.954 112 K CA -0.391 56.037 56.287 0.235 0.000 0.824 112 K CB 1.875 34.429 32.500 0.089 0.000 1.167 112 K HN 1.271 nan 8.250 nan 0.000 0.431 113 G N 1.019 109.882 108.800 0.104 0.000 2.160 113 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 113 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 113 G C 0.060 175.012 174.900 0.087 0.000 1.022 113 G CA -0.145 44.969 45.100 0.024 0.000 0.741 113 G HN 0.562 nan 8.290 nan 0.000 0.508 114 F N 0.512 120.587 119.950 0.208 0.000 2.789 114 F HA 0.270 4.796 4.527 -0.001 0.000 0.300 114 F C 1.853 177.691 175.800 0.064 0.000 1.132 114 F CA 0.423 58.496 58.000 0.121 0.000 1.404 114 F CB 0.290 39.311 39.000 0.034 0.000 1.114 114 F HN 0.053 nan 8.300 nan 0.000 0.584 115 K N 1.206 121.732 120.400 0.209 0.000 2.436 115 K HA 0.041 4.360 4.320 -0.002 0.000 0.275 115 K C 1.147 177.811 176.600 0.107 0.000 0.999 115 K CA -0.229 56.136 56.287 0.130 0.000 0.980 115 K CB 0.845 33.399 32.500 0.091 0.000 0.919 115 K HN 0.192 nan 8.250 nan 0.000 0.484 116 L N 1.699 122.972 121.223 0.083 0.000 2.079 116 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 116 L C 2.500 179.408 176.870 0.064 0.000 1.081 116 L CA 1.723 56.605 54.840 0.070 0.000 0.752 116 L CB -0.489 41.603 42.059 0.055 0.000 0.896 116 L HN 0.786 nan 8.230 nan 0.000 0.433 117 S N -0.929 114.803 115.700 0.054 0.000 2.382 117 S HA -0.234 4.235 4.470 -0.002 0.000 0.228 117 S C 1.821 176.444 174.600 0.040 0.000 1.027 117 S CA 0.954 59.179 58.200 0.042 0.000 0.991 117 S CB -0.379 62.841 63.200 0.033 0.000 0.823 117 S HN 0.509 nan 8.310 nan 0.000 0.469 118 Q N 0.650 120.479 119.800 0.048 0.000 2.123 118 Q HA 0.034 4.372 4.340 -0.002 0.000 0.199 118 Q C 2.379 178.406 176.000 0.044 0.000 0.966 118 Q CA 1.338 57.161 55.803 0.034 0.000 0.845 118 Q CB -0.473 28.291 28.738 0.044 0.000 0.907 118 Q HN 0.467 nan 8.270 nan 0.000 0.439 119 V N 1.536 121.509 119.914 0.100 0.000 2.343 119 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 119 V C 2.167 178.322 176.094 0.103 0.000 1.051 119 V CA 1.728 64.125 62.300 0.162 0.000 1.036 119 V CB -0.406 31.516 31.823 0.166 0.000 0.654 119 V HN 0.332 nan 8.190 nan 0.000 0.451 120 E N -0.218 120.026 120.200 0.073 0.000 2.072 120 E HA -0.207 4.142 4.350 -0.002 0.000 0.190 120 E C 2.283 178.900 176.600 0.027 0.000 0.982 120 E CA 1.155 57.590 56.400 0.058 0.000 0.803 120 E CB -0.195 29.537 29.700 0.053 0.000 0.755 120 E HN 0.695 nan 8.360 nan 0.000 0.453 121 Q N 0.558 120.364 119.800 0.010 0.000 2.079 121 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 121 Q C 2.349 178.319 176.000 -0.051 0.000 0.974 121 Q CA 1.837 57.630 55.803 -0.017 0.000 0.840 121 Q CB -0.168 28.558 28.738 -0.019 0.000 0.898 121 Q HN 0.230 nan 8.270 nan 0.000 0.430 122 S N 0.003 115.659 115.700 -0.075 0.000 2.399 122 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 122 S C 2.032 176.548 174.600 -0.141 0.000 1.022 122 S CA 1.060 59.171 58.200 -0.148 0.000 0.983 122 S CB -0.696 62.358 63.200 -0.243 0.000 0.803 122 S HN 0.446 nan 8.310 nan 0.000 0.480 123 G N 1.374 110.132 108.800 -0.069 0.000 2.421 123 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.216 123 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.216 123 G C 1.443 176.332 174.900 -0.018 0.000 1.171 123 G CA 0.979 46.062 45.100 -0.028 0.000 0.775 123 G HN 0.486 nan 8.290 nan 0.000 0.543 124 V N 0.431 120.338 119.914 -0.012 0.000 2.427 124 V HA -0.139 3.980 4.120 -0.002 0.000 0.248 124 V C 3.001 179.061 176.094 -0.057 0.000 1.051 124 V CA 1.234 63.529 62.300 -0.008 0.000 1.048 124 V CB -0.174 31.649 31.823 -0.001 0.000 0.666 124 V HN 0.234 nan 8.190 nan 0.000 0.456 125 V N -0.342 119.514 119.914 -0.098 0.000 2.343 125 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 125 V C 2.437 178.396 176.094 -0.225 0.000 1.051 125 V CA 1.919 64.124 62.300 -0.157 0.000 1.036 125 V CB -0.318 31.402 31.823 -0.171 0.000 0.654 125 V HN 0.412 nan 8.190 nan 0.000 0.451 126 V N -0.211 119.579 119.914 -0.207 0.000 2.343 126 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 126 V C 2.255 178.238 176.094 -0.186 0.000 1.051 126 V CA 1.979 64.133 62.300 -0.244 0.000 1.036 126 V CB -0.467 31.222 31.823 -0.224 0.000 0.654 126 V HN 0.461 nan 8.190 nan 0.000 0.451 127 L N -0.915 120.273 121.223 -0.058 0.000 2.093 127 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 127 L C 2.322 179.193 176.870 0.001 0.000 1.085 127 L CA 1.560 56.431 54.840 0.051 0.000 0.755 127 L CB -0.493 41.638 42.059 0.120 0.000 0.904 127 L HN 0.269 nan 8.230 nan 0.000 0.435 128 I N -0.229 120.301 120.570 -0.067 0.000 2.202 128 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 128 I C 2.452 178.467 176.117 -0.169 0.000 1.091 128 I CA 1.357 62.609 61.300 -0.080 0.000 1.368 128 I CB -0.228 37.714 38.000 -0.096 0.000 1.058 128 I HN 0.198 nan 8.210 nan 0.000 0.410 129 L N 0.025 121.029 121.223 -0.365 0.000 2.079 129 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 129 L C 2.614 179.212 176.870 -0.453 0.000 1.081 129 L CA 1.517 55.969 54.840 -0.645 0.000 0.752 129 L CB -0.900 40.303 42.059 -1.426 0.000 0.896 129 L HN 0.276 nan 8.230 nan 0.000 0.433 130 T N 0.133 114.514 114.554 -0.289 0.000 2.746 130 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 130 T C 1.957 176.637 174.700 -0.034 0.000 1.039 130 T CA 1.204 63.252 62.100 -0.087 0.000 1.142 130 T CB -0.191 68.611 68.868 -0.110 0.000 0.866 130 T HN 0.188 nan 8.240 nan 0.000 0.444 131 L N 0.345 121.613 121.223 0.075 0.000 2.027 131 L HA -0.004 4.335 4.340 -0.002 0.000 0.206 131 L C 2.501 179.491 176.870 0.201 0.000 1.074 131 L CA 1.052 56.036 54.840 0.241 0.000 0.745 131 L CB -0.586 41.626 42.059 0.255 0.000 0.898 131 L HN 0.240 nan 8.230 nan 0.000 0.433 132 L N -1.100 120.177 121.223 0.090 0.000 2.046 132 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 132 L C 2.732 179.669 176.870 0.111 0.000 1.077 132 L CA 1.062 55.952 54.840 0.083 0.000 0.747 132 L CB -0.518 41.543 42.059 0.003 0.000 0.896 132 L HN 0.203 nan 8.230 nan 0.000 0.432 133 S N -0.549 115.211 115.700 0.101 0.000 2.343 133 S HA -0.164 4.305 4.470 -0.002 0.000 0.219 133 S C 2.207 176.865 174.600 0.096 0.000 1.033 133 S CA 1.629 59.917 58.200 0.148 0.000 1.014 133 S CB -0.126 63.253 63.200 0.298 0.000 0.915 133 S HN 0.344 nan 8.310 nan 0.000 0.435 134 S N 1.701 117.416 115.700 0.026 0.000 2.370 134 S HA -0.081 4.388 4.470 -0.002 0.000 0.226 134 S C 2.220 176.885 174.600 0.108 0.000 1.033 134 S CA 1.058 59.179 58.200 -0.130 0.000 1.011 134 S CB -0.555 62.313 63.200 -0.553 0.000 0.852 134 S HN 0.588 nan 8.310 nan 0.000 0.457 135 A N 1.578 124.635 122.820 0.395 0.000 1.877 135 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 135 A C 2.371 180.155 177.584 0.333 0.000 1.186 135 A CA 1.711 54.052 52.037 0.507 0.000 0.620 135 A CB -1.125 18.130 19.000 0.426 0.000 0.822 135 A HN 0.516 nan 8.150 nan 0.000 0.443 136 A N -0.118 122.835 122.820 0.223 0.000 1.877 136 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 136 A C 2.118 179.793 177.584 0.150 0.000 1.186 136 A CA 1.552 53.691 52.037 0.171 0.000 0.620 136 A CB -0.608 18.467 19.000 0.125 0.000 0.822 136 A HN 0.484 nan 8.150 nan 0.000 0.443 137 I N -0.249 120.388 120.570 0.112 0.000 2.315 137 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 137 I C 2.818 178.977 176.117 0.070 0.000 1.117 137 I CA 0.935 62.277 61.300 0.071 0.000 1.404 137 I CB -0.205 37.810 38.000 0.025 0.000 1.071 137 I HN 0.343 nan 8.210 nan 0.000 0.419 138 A N 0.368 123.226 122.820 0.064 0.000 2.067 138 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 138 A C 2.383 180.051 177.584 0.139 0.000 1.158 138 A CA 1.742 53.761 52.037 -0.030 0.000 0.661 138 A CB -0.562 18.274 19.000 -0.272 0.000 0.801 138 A HN 0.514 nan 8.150 nan 0.000 0.452 139 S N -0.090 115.817 115.700 0.345 0.000 2.528 139 S HA 0.038 4.507 4.470 -0.002 0.000 0.219 139 S C 0.694 175.423 174.600 0.216 0.000 0.985 139 S CA 0.209 58.664 58.200 0.426 0.000 0.914 139 S CB -0.309 63.111 63.200 0.366 0.000 0.776 139 S HN 0.774 nan 8.310 nan 0.000 0.526 140 E N 0.000 120.292 120.200 0.153 0.000 2.725 140 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 140 E CA 0.000 56.462 56.400 0.103 0.000 0.976 140 E CB 0.000 29.748 29.700 0.080 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440