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 2xok_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLFG 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 0.000 1 M C 0.000 176.274 176.300 -0.043 0.000 0.000 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.000 1 M CB 0.000 32.586 32.600 -0.024 0.000 0.000 2 Q N -0.260 119.503 119.800 -0.061 0.000 1.855 2 Q HA -0.320 4.020 4.340 0.000 0.000 0.172 2 Q C 1.177 177.120 176.000 -0.095 0.000 2.940 2 Q CA 2.751 58.505 55.803 -0.082 0.000 0.189 2 Q CB -1.216 27.485 28.738 -0.063 0.000 0.229 2 Q HN 0.757 nan 8.270 nan 0.000 0.360 3 L N 0.605 121.787 121.223 -0.067 0.000 2.083 3 L HA -0.154 4.186 4.340 0.000 0.000 0.209 3 L C 2.418 179.250 176.870 -0.063 0.000 1.083 3 L CA 1.540 56.342 54.840 -0.063 0.000 0.752 3 L CB -0.257 41.777 42.059 -0.042 0.000 0.899 3 L HN 0.213 nan 8.230 nan 0.000 0.433 4 V N -0.169 119.713 119.914 -0.052 0.000 2.515 4 V HA -0.286 3.834 4.120 0.000 0.000 0.250 4 V C 2.292 178.352 176.094 -0.056 0.000 1.058 4 V CA 1.414 63.690 62.300 -0.039 0.000 1.064 4 V CB -0.245 31.565 31.823 -0.023 0.000 0.675 4 V HN 0.353 nan 8.190 nan 0.000 0.461 5 L N -0.352 120.809 121.223 -0.105 0.000 2.109 5 L HA -0.046 4.294 4.340 0.000 0.000 0.207 5 L C 2.615 179.262 176.870 -0.372 0.000 1.086 5 L CA 1.307 56.028 54.840 -0.198 0.000 0.760 5 L CB -0.518 41.398 42.059 -0.238 0.000 0.910 5 L HN 0.334 nan 8.230 nan 0.000 0.437 6 A N -0.247 122.403 122.820 -0.284 0.000 1.855 6 A HA -0.135 4.185 4.320 0.000 0.000 0.215 6 A C 2.388 179.901 177.584 -0.118 0.000 1.191 6 A CA 1.546 53.426 52.037 -0.261 0.000 0.613 6 A CB -0.815 18.088 19.000 -0.163 0.000 0.829 6 A HN 0.378 nan 8.150 nan 0.000 0.442 7 A N -0.816 121.965 122.820 -0.065 0.000 2.121 7 A HA -0.069 4.251 4.320 0.000 0.000 0.218 7 A C 2.019 179.615 177.584 0.021 0.000 1.154 7 A CA 1.681 53.709 52.037 -0.016 0.000 0.679 7 A CB -0.383 18.607 19.000 -0.017 0.000 0.795 7 A HN 0.539 nan 8.150 nan 0.000 0.458 8 K N -1.410 119.015 120.400 0.042 0.000 2.155 8 K HA -0.073 4.247 4.320 0.000 0.000 0.203 8 K C 1.441 178.174 176.600 0.221 0.000 1.052 8 K CA 1.301 57.658 56.287 0.116 0.000 0.948 8 K CB -0.197 32.391 32.500 0.146 0.000 0.728 8 K HN 0.734 nan 8.250 nan 0.000 0.448 9 Y N -0.348 119.903 120.300 -0.082 0.000 2.314 9 Y HA -0.030 4.520 4.550 0.000 0.000 0.294 9 Y C 2.083 177.937 175.900 -0.077 0.000 1.119 9 Y CA 0.057 58.100 58.100 -0.095 0.000 1.179 9 Y CB 0.212 38.621 38.460 -0.085 0.000 1.025 9 Y HN -0.034 nan 8.280 nan 0.000 0.541 10 I N -0.262 120.374 120.570 0.111 0.000 2.252 10 I HA -0.214 3.956 4.170 0.000 0.000 0.245 10 I C 2.650 178.779 176.117 0.020 0.000 1.102 10 I CA 1.336 62.663 61.300 0.044 0.000 1.385 10 I CB -0.657 37.358 38.000 0.025 0.000 1.064 10 I HN 0.240 nan 8.210 nan 0.000 0.414 11 G N 0.481 109.294 108.800 0.023 0.000 2.469 11 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 11 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 11 G C 1.771 176.664 174.900 -0.012 0.000 1.136 11 G CA 0.905 46.010 45.100 0.007 0.000 0.759 11 G HN 0.506 nan 8.290 nan 0.000 0.562 12 A N 0.458 123.255 122.820 -0.038 0.000 1.970 12 A HA 0.312 4.632 4.320 0.000 0.000 0.216 12 A C 2.622 180.160 177.584 -0.076 0.000 1.170 12 A CA 1.738 53.719 52.037 -0.092 0.000 0.645 12 A CB -0.618 18.259 19.000 -0.205 0.000 0.816 12 A HN 0.461 nan 8.150 nan 0.000 0.447 13 G N -0.135 108.633 108.800 -0.053 0.000 2.408 13 G HA2 -0.056 3.904 3.960 0.000 0.000 0.215 13 G HA3 -0.056 3.904 3.960 0.000 0.000 0.215 13 G C 1.366 176.258 174.900 -0.014 0.000 1.156 13 G CA 0.888 45.967 45.100 -0.036 0.000 0.793 13 G HN 0.353 nan 8.290 nan 0.000 0.535 14 I N 1.615 122.181 120.570 -0.007 0.000 2.493 14 I HA -0.085 4.085 4.170 0.000 0.000 0.254 14 I C 2.563 178.684 176.117 0.007 0.000 1.160 14 I CA 0.947 62.248 61.300 0.002 0.000 1.445 14 I CB -0.695 37.307 38.000 0.004 0.000 1.086 14 I HN 0.091 nan 8.210 nan 0.000 0.433 15 S N 0.594 116.298 115.700 0.006 0.000 2.474 15 S HA -0.091 4.379 4.470 0.000 0.000 0.235 15 S C 1.838 176.456 174.600 0.031 0.000 0.997 15 S CA 1.358 59.570 58.200 0.021 0.000 0.949 15 S CB -0.206 63.009 63.200 0.025 0.000 0.766 15 S HN 0.538 nan 8.310 nan 0.000 0.517 16 T N 1.247 115.814 114.554 0.022 0.000 3.088 16 T HA 0.175 4.525 4.350 0.000 0.000 0.259 16 T C 1.469 176.186 174.700 0.029 0.000 1.122 16 T CA 0.328 62.446 62.100 0.030 0.000 1.095 16 T CB -0.248 68.630 68.868 0.017 0.000 0.930 16 T HN 0.264 nan 8.240 nan 0.000 0.508 17 I N 2.108 122.691 120.570 0.023 0.000 2.614 17 I HA 0.046 4.216 4.170 0.000 0.000 0.258 17 I C 2.640 178.773 176.117 0.026 0.000 1.189 17 I CA 0.741 62.053 61.300 0.021 0.000 1.462 17 I CB -0.578 37.431 38.000 0.016 0.000 1.092 17 I HN 0.315 nan 8.210 nan 0.000 0.442 18 G N 0.376 109.195 108.800 0.032 0.000 2.471 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 18 G C 1.613 176.536 174.900 0.040 0.000 1.125 18 G CA 0.321 45.443 45.100 0.036 0.000 0.775 18 G HN 0.348 nan 8.290 nan 0.000 0.548 19 L N -0.084 121.163 121.223 0.042 0.000 2.376 19 L HA 0.135 4.475 4.340 0.000 0.000 0.219 19 L C 2.583 179.475 176.870 0.036 0.000 1.133 19 L CA 0.007 54.872 54.840 0.042 0.000 0.816 19 L CB -0.274 41.812 42.059 0.046 0.000 0.933 19 L HN 0.213 nan 8.230 nan 0.000 0.449 20 L N 0.136 121.378 121.223 0.032 0.000 2.043 20 L HA -0.185 4.155 4.340 0.000 0.000 0.212 20 L C 2.370 179.259 176.870 0.030 0.000 1.075 20 L CA 1.783 56.640 54.840 0.028 0.000 0.752 20 L CB -0.455 41.618 42.059 0.023 0.000 0.891 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 G N -1.395 107.424 108.800 0.032 0.000 2.394 21 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 21 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 21 G C 1.561 176.484 174.900 0.038 0.000 1.165 21 G CA 0.582 45.702 45.100 0.033 0.000 0.784 21 G HN 0.552 nan 8.290 nan 0.000 0.535 22 A N 0.680 123.523 122.820 0.039 0.000 1.970 22 A HA 0.290 4.610 4.320 0.000 0.000 0.216 22 A C 2.607 180.224 177.584 0.055 0.000 1.170 22 A CA 1.754 53.816 52.037 0.041 0.000 0.645 22 A CB -0.736 18.283 19.000 0.031 0.000 0.816 22 A HN 0.445 nan 8.150 nan 0.000 0.447 23 G N 0.195 109.024 108.800 0.049 0.000 2.404 23 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 23 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 23 G C 1.509 176.439 174.900 0.050 0.000 1.174 23 G CA 1.119 46.248 45.100 0.049 0.000 0.780 23 G HN 0.442 nan 8.290 nan 0.000 0.537 24 I N 1.276 121.873 120.570 0.045 0.000 2.315 24 I HA -0.048 4.122 4.170 0.000 0.000 0.248 24 I C 3.065 179.219 176.117 0.062 0.000 1.117 24 I CA 0.829 62.157 61.300 0.046 0.000 1.404 24 I CB -0.361 37.661 38.000 0.036 0.000 1.071 24 I HN 0.248 nan 8.210 nan 0.000 0.419 25 G N 1.640 110.480 108.800 0.066 0.000 2.476 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 25 G C 1.547 176.523 174.900 0.126 0.000 1.164 25 G CA 0.692 45.840 45.100 0.079 0.000 0.768 25 G HN 0.176 nan 8.290 nan 0.000 0.560 26 I N 2.084 122.750 120.570 0.159 0.000 2.127 26 I HA -0.168 4.002 4.170 0.000 0.000 0.241 26 I C 3.326 179.602 176.117 0.264 0.000 1.075 26 I CA 1.130 62.592 61.300 0.270 0.000 1.334 26 I CB -1.594 36.559 38.000 0.256 0.000 1.040 26 I HN 0.272 nan 8.210 nan 0.000 0.405 27 A N 1.316 124.224 122.820 0.146 0.000 1.884 27 A HA -0.243 4.077 4.320 0.000 0.000 0.219 27 A C 2.436 180.105 177.584 0.141 0.000 1.197 27 A CA 2.071 54.178 52.037 0.117 0.000 0.637 27 A CB -1.079 17.957 19.000 0.061 0.000 0.827 27 A HN 0.407 nan 8.150 nan 0.000 0.450 28 I N -0.485 120.151 120.570 0.109 0.000 2.151 28 I HA -0.278 3.892 4.170 0.000 0.000 0.243 28 I C 2.371 178.539 176.117 0.086 0.000 1.080 28 I CA 1.591 62.940 61.300 0.082 0.000 1.339 28 I CB -0.304 37.733 38.000 0.062 0.000 1.039 28 I HN 0.209 nan 8.210 nan 0.000 0.409 29 V N 0.021 120.005 119.914 0.117 0.000 2.307 29 V HA -0.267 3.853 4.120 0.000 0.000 0.245 29 V C 2.176 178.273 176.094 0.004 0.000 1.045 29 V CA 1.847 64.182 62.300 0.059 0.000 1.024 29 V CB -0.699 31.168 31.823 0.073 0.000 0.651 29 V HN 0.235 nan 8.190 nan 0.000 0.449 30 F N 0.698 120.649 119.950 0.001 0.000 2.234 30 F HA -0.053 4.474 4.527 0.000 0.000 0.299 30 F C 2.385 178.155 175.800 -0.049 0.000 1.087 30 F CA 1.236 59.211 58.000 -0.041 0.000 1.340 30 F CB -0.604 38.370 39.000 -0.043 0.000 1.031 30 F HN 0.075 nan 8.300 nan 0.000 0.500 31 A N -0.184 122.721 122.820 0.141 0.000 1.898 31 A HA -0.044 4.276 4.320 0.000 0.000 0.216 31 A C 2.349 179.944 177.584 0.019 0.000 1.181 31 A CA 1.578 53.655 52.037 0.067 0.000 0.620 31 A CB -1.228 17.805 19.000 0.056 0.000 0.819 31 A HN 0.275 nan 8.150 nan 0.000 0.442 32 A N -0.500 122.322 122.820 0.004 0.000 2.066 32 A HA 0.077 4.398 4.320 0.000 0.000 0.218 32 A C 2.051 179.600 177.584 -0.058 0.000 1.157 32 A CA 1.280 53.304 52.037 -0.022 0.000 0.670 32 A CB -0.404 18.585 19.000 -0.019 0.000 0.804 32 A HN 0.555 nan 8.150 nan 0.000 0.453 33 L N 0.771 121.935 121.223 -0.098 0.000 2.072 33 L HA -0.096 4.244 4.340 0.000 0.000 0.205 33 L C 2.262 179.049 176.870 -0.138 0.000 1.079 33 L CA 2.469 57.206 54.840 -0.173 0.000 0.752 33 L CB -0.699 41.157 42.059 -0.338 0.000 0.906 33 L HN 0.629 nan 8.230 nan 0.000 0.436 34 I N -2.639 117.879 120.570 -0.087 0.000 2.500 34 I HA -0.141 4.029 4.170 0.000 0.000 0.252 34 I C 1.995 178.087 176.117 -0.043 0.000 1.142 34 I CA 0.932 62.195 61.300 -0.062 0.000 1.451 34 I CB -0.684 37.301 38.000 -0.024 0.000 1.093 34 I HN 0.189 nan 8.210 nan 0.000 0.430 35 N N 2.149 120.829 118.700 -0.033 0.000 2.216 35 N HA -0.059 4.681 4.740 0.000 0.000 0.183 35 N C 1.997 177.489 175.510 -0.029 0.000 1.017 35 N CA 1.666 54.702 53.050 -0.024 0.000 0.861 35 N CB -0.391 38.087 38.487 -0.015 0.000 0.986 35 N HN 0.576 nan 8.380 nan 0.000 0.428 36 G N 0.014 108.789 108.800 -0.041 0.000 2.443 36 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 36 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 36 G C 1.418 176.294 174.900 -0.040 0.000 1.131 36 G CA 0.401 45.477 45.100 -0.040 0.000 0.775 36 G HN 0.209 nan 8.290 nan 0.000 0.547 37 V N 1.024 120.907 119.914 -0.052 0.000 3.608 37 V HA 0.019 4.139 4.120 0.000 0.000 0.269 37 V C 2.202 178.277 176.094 -0.031 0.000 1.245 37 V CA 1.104 63.376 62.300 -0.047 0.000 1.138 37 V CB 0.435 32.215 31.823 -0.071 0.000 0.841 37 V HN 0.269 nan 8.190 nan 0.000 0.451 38 S N 0.554 116.238 115.700 -0.027 0.000 2.660 38 S HA 0.090 4.560 4.470 0.000 0.000 0.223 38 S C 1.581 176.173 174.600 -0.014 0.000 0.963 38 S CA 0.466 58.656 58.200 -0.018 0.000 0.932 38 S CB -0.197 62.993 63.200 -0.015 0.000 0.775 38 S HN 0.612 nan 8.310 nan 0.000 0.531 39 R N 0.451 120.942 120.500 -0.016 0.000 2.531 39 R HA 0.256 4.596 4.340 0.000 0.000 0.316 39 R C -0.321 175.973 176.300 -0.011 0.000 0.955 39 R CA -0.373 55.720 56.100 -0.012 0.000 1.120 39 R CB 0.152 30.444 30.300 -0.012 0.000 1.361 39 R HN 0.170 nan 8.270 nan 0.000 0.534 40 N N 1.085 119.777 118.700 -0.013 0.000 6.420 40 N HA -0.134 4.606 4.740 0.000 0.000 0.404 40 N C -2.453 173.053 175.510 -0.007 0.000 0.965 40 N CA 0.962 54.006 53.050 -0.010 0.000 1.925 40 N CB -0.452 38.032 38.487 -0.005 0.000 0.731 40 N HN 0.102 nan 8.380 nan 0.000 0.511 41 P HA 0.237 nan 4.420 nan 0.000 0.305 41 P C -0.447 176.859 177.300 0.010 0.000 1.600 41 P CA -0.003 63.099 63.100 0.003 0.000 1.319 41 P CB -0.322 31.382 31.700 0.006 0.000 1.608 42 S N -0.299 115.404 115.700 0.006 0.000 2.906 42 S HA 0.002 4.472 4.470 0.000 0.000 0.234 42 S C 1.514 176.134 174.600 0.032 0.000 0.973 42 S CA -0.399 57.810 58.200 0.016 0.000 1.036 42 S CB -1.110 62.095 63.200 0.008 0.000 0.798 42 S HN 0.044 nan 8.310 nan 0.000 0.498 43 I N 1.256 121.848 120.570 0.037 0.000 2.195 43 I HA -0.242 3.928 4.170 0.000 0.000 0.232 43 I C 0.783 177.020 176.117 0.200 0.000 0.986 43 I CA 1.745 63.088 61.300 0.072 0.000 1.283 43 I CB -0.082 37.963 38.000 0.074 0.000 0.990 43 I HN 0.216 nan 8.210 nan 0.000 0.390 44 K N 1.118 121.623 120.400 0.176 0.000 2.156 44 K HA 0.313 4.633 4.320 0.000 0.000 0.271 44 K C -0.700 175.957 176.600 0.096 0.000 0.995 44 K CA -0.118 56.269 56.287 0.166 0.000 0.890 44 K CB 0.702 33.245 32.500 0.071 0.000 1.073 44 K HN 0.466 nan 8.250 nan 0.000 0.454 45 D N 1.982 122.435 120.400 0.088 0.000 10.877 45 D HA -0.213 4.427 4.640 0.000 0.000 0.348 45 D C -0.242 176.091 176.300 0.056 0.000 3.124 45 D CA 1.703 55.736 54.000 0.054 0.000 2.670 45 D CB -0.084 40.731 40.800 0.026 0.000 1.183 45 D HN 0.805 nan 8.370 nan 0.000 0.937 46 T N -0.308 114.269 114.554 0.040 0.000 13.851 46 T HA -0.331 4.020 4.350 0.000 0.000 0.419 46 T C 1.523 176.240 174.700 0.029 0.000 1.441 46 T CA 2.657 64.773 62.100 0.027 0.000 2.343 46 T CB -1.630 67.249 68.868 0.018 0.000 2.775 46 T HN 0.770 nan 8.240 nan 0.000 0.418 47 V N 1.394 121.322 119.914 0.024 0.000 2.229 47 V HA 0.004 4.124 4.120 0.000 0.000 0.243 47 V C 2.002 178.105 176.094 0.015 0.000 1.042 47 V CA 2.564 64.856 62.300 -0.014 0.000 1.000 47 V CB -1.108 30.676 31.823 -0.065 0.000 0.637 47 V HN 0.458 nan 8.190 nan 0.000 0.446 48 F N 1.788 121.695 119.950 -0.071 0.000 2.085 48 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 48 F C 0.181 175.936 175.800 -0.076 0.000 1.096 48 F CA 2.181 60.129 58.000 -0.086 0.000 1.227 48 F CB -2.002 36.966 39.000 -0.054 0.000 0.983 48 F HN 0.209 nan 8.300 nan 0.000 0.482 49 P HA -0.249 nan 4.420 nan 0.000 0.208 49 P C 2.096 179.440 177.300 0.074 0.000 1.189 49 P CA 2.274 65.435 63.100 0.102 0.000 0.931 49 P CB -0.226 31.509 31.700 0.058 0.000 0.783 50 M N -1.213 118.411 119.600 0.039 0.000 2.192 50 M HA -0.226 4.254 4.480 0.000 0.000 0.259 50 M C 2.070 178.367 176.300 -0.005 0.000 1.071 50 M CA 2.140 57.448 55.300 0.013 0.000 1.082 50 M CB -0.992 31.606 32.600 -0.004 0.000 1.373 50 M HN -0.053 nan 8.290 nan 0.000 0.408 51 A N 0.812 123.605 122.820 -0.045 0.000 1.854 51 A HA -0.078 4.242 4.320 0.000 0.000 0.214 51 A C 2.071 179.636 177.584 -0.031 0.000 1.192 51 A CA 1.347 53.293 52.037 -0.152 0.000 0.611 51 A CB -0.735 18.031 19.000 -0.390 0.000 0.832 51 A HN 0.458 nan 8.150 nan 0.000 0.442 52 I N -0.594 120.026 120.570 0.084 0.000 2.394 52 I HA -0.191 3.980 4.170 0.000 0.000 0.251 52 I C 2.428 178.700 176.117 0.257 0.000 1.136 52 I CA 0.922 62.370 61.300 0.246 0.000 1.425 52 I CB -0.195 37.938 38.000 0.222 0.000 1.079 52 I HN 0.347 nan 8.210 nan 0.000 0.425 53 L N 0.558 121.862 121.223 0.134 0.000 2.093 53 L HA -0.069 4.271 4.340 0.000 0.000 0.208 53 L C 2.399 179.310 176.870 0.068 0.000 1.085 53 L CA 1.521 56.412 54.840 0.084 0.000 0.755 53 L CB -0.436 41.653 42.059 0.050 0.000 0.904 53 L HN 0.225 nan 8.230 nan 0.000 0.435 54 G N -0.840 108.004 108.800 0.075 0.000 2.403 54 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 54 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 54 G C 1.401 176.366 174.900 0.109 0.000 1.154 54 G CA 0.622 45.760 45.100 0.063 0.000 0.784 54 G HN 0.473 nan 8.290 nan 0.000 0.538 55 F N 2.490 122.471 119.950 0.050 0.000 2.146 55 F HA 0.159 4.686 4.527 0.000 0.000 0.298 55 F C 2.630 178.480 175.800 0.084 0.000 1.096 55 F CA 1.290 59.363 58.000 0.122 0.000 1.275 55 F CB -0.335 38.809 39.000 0.241 0.000 1.008 55 F HN 0.202 nan 8.300 nan 0.000 0.480 56 A N 1.259 123.898 122.820 -0.302 0.000 1.877 56 A HA -0.120 4.200 4.320 0.000 0.000 0.216 56 A C 2.273 179.688 177.584 -0.282 0.000 1.186 56 A CA 1.873 53.663 52.037 -0.412 0.000 0.620 56 A CB -1.320 17.616 19.000 -0.106 0.000 0.822 56 A HN 0.522 nan 8.150 nan 0.000 0.443 57 L N -0.741 120.402 121.223 -0.134 0.000 2.362 57 L HA -0.056 4.284 4.340 0.000 0.000 0.219 57 L C 2.541 179.368 176.870 -0.072 0.000 1.134 57 L CA 1.186 55.980 54.840 -0.077 0.000 0.807 57 L CB -0.150 41.894 42.059 -0.024 0.000 0.927 57 L HN 0.456 nan 8.230 nan 0.000 0.447 58 S N -1.148 114.491 115.700 -0.101 0.000 2.492 58 S HA -0.021 4.449 4.470 0.000 0.000 0.218 58 S C 1.700 176.238 174.600 -0.104 0.000 1.016 58 S CA 0.072 58.238 58.200 -0.057 0.000 0.916 58 S CB 0.194 63.402 63.200 0.013 0.000 0.791 58 S HN 0.329 nan 8.310 nan 0.000 0.513 59 E N 0.440 120.484 120.200 -0.260 0.000 2.474 59 E HA 0.203 4.553 4.350 0.000 0.000 0.194 59 E C 1.617 178.092 176.600 -0.208 0.000 1.041 59 E CA 0.360 56.603 56.400 -0.263 0.000 0.874 59 E CB 0.161 29.557 29.700 -0.506 0.000 0.914 59 E HN 0.543 nan 8.360 nan 0.000 0.498 60 A N 0.229 122.932 122.820 -0.194 0.000 2.119 60 A HA -0.082 4.238 4.320 0.000 0.000 0.217 60 A C 2.178 179.734 177.584 -0.048 0.000 1.153 60 A CA 1.235 53.169 52.037 -0.173 0.000 0.692 60 A CB -0.364 18.553 19.000 -0.138 0.000 0.799 60 A HN 0.147 nan 8.150 nan 0.000 0.458 61 T N -0.267 114.288 114.554 0.002 0.000 2.737 61 T HA -0.036 4.314 4.350 0.000 0.000 0.265 61 T C 2.016 176.755 174.700 0.065 0.000 1.038 61 T CA 1.462 63.603 62.100 0.069 0.000 1.144 61 T CB -0.547 68.347 68.868 0.043 0.000 0.866 61 T HN 0.549 nan 8.240 nan 0.000 0.434 62 G N 1.067 109.873 108.800 0.011 0.000 2.408 62 G HA2 -0.084 3.877 3.960 0.000 0.000 0.217 62 G HA3 -0.084 3.877 3.960 0.000 0.000 0.217 62 G C 1.480 176.385 174.900 0.008 0.000 1.150 62 G CA 0.383 45.493 45.100 0.016 0.000 0.776 62 G HN 0.431 nan 8.290 nan 0.000 0.542 63 L N -1.005 120.183 121.223 -0.058 0.000 2.179 63 L HA 0.205 4.545 4.340 0.000 0.000 0.208 63 L C 2.460 179.305 176.870 -0.041 0.000 1.096 63 L CA 0.428 55.203 54.840 -0.108 0.000 0.779 63 L CB -0.240 41.682 42.059 -0.227 0.000 0.922 63 L HN 0.173 nan 8.230 nan 0.000 0.443 64 F N -1.836 118.107 119.950 -0.012 0.000 2.661 64 F HA -0.164 4.363 4.527 0.000 0.000 0.298 64 F C 2.337 178.148 175.800 0.017 0.000 1.137 64 F CA -0.036 57.964 58.000 0.001 0.000 1.454 64 F CB 0.175 39.173 39.000 -0.004 0.000 1.103 64 F HN 0.190 nan 8.300 nan 0.000 0.577 65 C N -0.691 118.729 119.300 0.200 0.000 2.535 65 C HA 0.114 4.574 4.460 0.000 0.000 0.310 65 C C 2.434 177.507 174.990 0.138 0.000 1.344 65 C CA -0.013 59.088 59.018 0.138 0.000 1.831 65 C CB -0.814 26.987 27.740 0.102 0.000 2.284 65 C HN 0.433 nan 8.230 nan 0.000 0.523 66 L N 0.474 121.778 121.223 0.136 0.000 2.291 66 L HA 0.083 4.423 4.340 0.000 0.000 0.214 66 L C 2.177 179.196 176.870 0.248 0.000 1.120 66 L CA 1.540 56.495 54.840 0.192 0.000 0.799 66 L CB -0.529 41.595 42.059 0.109 0.000 0.925 66 L HN 0.318 nan 8.230 nan 0.000 0.446 67 M N -2.050 117.655 119.600 0.174 0.000 2.132 67 M HA -0.170 4.310 4.480 0.000 0.000 0.263 67 M C 1.930 178.353 176.300 0.205 0.000 1.065 67 M CA 1.470 56.881 55.300 0.185 0.000 1.122 67 M CB 0.002 32.718 32.600 0.194 0.000 1.365 67 M HN 0.097 nan 8.290 nan 0.000 0.411 68 V N -0.268 119.745 119.914 0.165 0.000 2.515 68 V HA -0.206 3.914 4.120 0.000 0.000 0.250 68 V C 2.409 178.564 176.094 0.100 0.000 1.058 68 V CA 1.884 64.252 62.300 0.114 0.000 1.064 68 V CB -0.948 30.922 31.823 0.077 0.000 0.675 68 V HN 0.684 nan 8.190 nan 0.000 0.461 69 S N -0.421 115.355 115.700 0.127 0.000 2.377 69 S HA -0.077 4.393 4.470 0.000 0.000 0.223 69 S C 1.873 176.471 174.600 -0.002 0.000 1.030 69 S CA 0.973 59.202 58.200 0.048 0.000 0.970 69 S CB -0.633 62.595 63.200 0.047 0.000 0.830 69 S HN 0.421 nan 8.310 nan 0.000 0.473 70 F N 1.049 121.020 119.950 0.036 0.000 2.407 70 F HA 0.295 4.822 4.527 0.000 0.000 0.299 70 F C 1.923 177.806 175.800 0.139 0.000 1.097 70 F CA 0.200 58.267 58.000 0.112 0.000 1.422 70 F CB -0.305 38.815 39.000 0.200 0.000 1.067 70 F HN 0.211 nan 8.300 nan 0.000 0.539 71 L N -0.592 120.774 121.223 0.238 0.000 2.056 71 L HA -0.118 4.222 4.340 0.000 0.000 0.207 71 L C 1.846 178.756 176.870 0.067 0.000 1.078 71 L CA 1.571 56.508 54.840 0.162 0.000 0.749 71 L CB -0.445 41.689 42.059 0.124 0.000 0.901 71 L HN 0.071 nan 8.230 nan 0.000 0.433 72 L N -1.432 119.788 121.223 -0.005 0.000 2.591 72 L HA -0.021 4.319 4.340 0.000 0.000 0.228 72 L C 1.661 178.404 176.870 -0.211 0.000 1.133 72 L CA 0.118 54.921 54.840 -0.062 0.000 0.880 72 L CB -0.031 42.004 42.059 -0.041 0.000 1.033 72 L HN 0.244 nan 8.230 nan 0.000 0.450 73 L N -1.395 119.580 121.223 -0.412 0.000 2.513 73 L HA 0.164 4.504 4.340 0.000 0.000 0.222 73 L C -0.451 175.709 176.870 -1.183 0.000 1.096 73 L CA 0.252 54.523 54.840 -0.948 0.000 0.857 73 L CB 0.492 41.705 42.059 -1.411 0.000 1.026 73 L HN 0.056 nan 8.230 nan 0.000 0.469 74 F N -0.486 119.452 119.950 -0.018 0.000 2.828 74 F HA 0.656 5.183 4.527 0.000 0.000 0.355 74 F C 0.306 176.131 175.800 0.042 0.000 1.200 74 F CA -0.820 57.193 58.000 0.022 0.000 1.062 74 F CB 1.334 40.362 39.000 0.047 0.000 1.351 74 F HN -0.164 nan 8.300 nan 0.000 0.504 75 G N 0.000 108.899 108.800 0.165 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 nan 45.100 nan 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925