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 3g5g_1_E DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKH 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 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.642 176.600 0.069 0.000 0.000 2 E CA 0.000 56.428 56.400 0.047 0.000 0.000 2 E CB 0.000 29.725 29.700 0.042 0.000 0.000 3 S N 3.648 119.388 115.700 0.066 0.000 2.465 3 S HA 0.226 4.696 4.470 -0.001 0.000 0.279 3 S C 0.916 175.581 174.600 0.109 0.000 1.201 3 S CA -0.418 57.836 58.200 0.091 0.000 1.053 3 S CB 0.045 63.286 63.200 0.068 0.000 0.953 3 S HN 0.536 nan 8.310 nan 0.000 0.488 4 F N 5.641 125.601 119.950 0.017 0.000 2.075 4 F HA -0.069 4.458 4.527 -0.001 0.000 0.297 4 F C 1.739 177.551 175.800 0.020 0.000 1.113 4 F CA 1.592 59.599 58.000 0.012 0.000 1.218 4 F CB -0.178 38.826 39.000 0.007 0.000 0.984 4 F HN 0.645 nan 8.300 nan 0.000 0.472 5 L N 0.048 121.306 121.223 0.059 0.000 2.042 5 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 5 L C 2.433 179.259 176.870 -0.074 0.000 1.076 5 L CA 1.571 56.391 54.840 -0.034 0.000 0.749 5 L CB -0.649 41.483 42.059 0.120 0.000 0.893 5 L HN 0.380 nan 8.230 nan 0.000 0.432 6 L N -0.160 121.052 121.223 -0.019 0.000 2.083 6 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 6 L C 2.824 179.670 176.870 -0.041 0.000 1.083 6 L CA 2.216 57.053 54.840 -0.005 0.000 0.752 6 L CB -0.566 41.502 42.059 0.015 0.000 0.899 6 L HN 0.439 nan 8.230 nan 0.000 0.433 7 S N -1.531 114.109 115.700 -0.099 0.000 2.383 7 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 7 S C 2.016 176.548 174.600 -0.113 0.000 1.026 7 S CA 0.592 58.733 58.200 -0.097 0.000 0.981 7 S CB -0.404 62.728 63.200 -0.113 0.000 0.818 7 S HN 0.370 nan 8.310 nan 0.000 0.472 8 K N 1.319 121.562 120.400 -0.262 0.000 2.026 8 K HA 0.110 4.429 4.320 -0.001 0.000 0.208 8 K C 2.284 178.866 176.600 -0.031 0.000 1.048 8 K CA 1.149 57.304 56.287 -0.219 0.000 0.929 8 K CB -1.312 30.968 32.500 -0.367 0.000 0.713 8 K HN 0.376 nan 8.250 nan 0.000 0.439 9 V N 2.109 122.024 119.914 0.002 0.000 2.295 9 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 9 V C 2.618 178.787 176.094 0.124 0.000 1.049 9 V CA 2.295 64.661 62.300 0.110 0.000 1.024 9 V CB -0.719 31.199 31.823 0.158 0.000 0.648 9 V HN 0.456 nan 8.190 nan 0.000 0.447 10 S N -0.400 115.345 115.700 0.074 0.000 2.402 10 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 10 S C 1.976 176.609 174.600 0.054 0.000 1.021 10 S CA 1.442 59.672 58.200 0.051 0.000 0.974 10 S CB -0.791 62.413 63.200 0.008 0.000 0.800 10 S HN 0.520 nan 8.310 nan 0.000 0.484 11 F N 2.517 122.426 119.950 -0.067 0.000 2.095 11 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 11 F C 2.202 177.951 175.800 -0.084 0.000 1.104 11 F CA 1.680 59.633 58.000 -0.078 0.000 1.232 11 F CB -0.387 38.551 39.000 -0.103 0.000 0.987 11 F HN 0.090 nan 8.300 nan 0.000 0.475 12 V N 0.516 120.478 119.914 0.081 0.000 2.453 12 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 12 V C 2.341 178.389 176.094 -0.077 0.000 1.048 12 V CA 1.812 64.054 62.300 -0.096 0.000 1.049 12 V CB -0.546 31.053 31.823 -0.374 0.000 0.672 12 V HN 0.360 nan 8.190 nan 0.000 0.457 13 I N -0.080 120.525 120.570 0.058 0.000 2.163 13 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 13 I C 2.607 178.706 176.117 -0.031 0.000 1.085 13 I CA 1.905 63.264 61.300 0.098 0.000 1.347 13 I CB -0.415 37.639 38.000 0.090 0.000 1.044 13 I HN 0.245 nan 8.210 nan 0.000 0.408 14 K N 1.187 121.518 120.400 -0.116 0.000 2.063 14 K HA -0.266 4.054 4.320 -0.001 0.000 0.208 14 K C 2.253 178.727 176.600 -0.210 0.000 1.048 14 K CA 1.674 57.857 56.287 -0.174 0.000 0.928 14 K CB -0.064 32.289 32.500 -0.245 0.000 0.713 14 K HN 0.141 nan 8.250 nan 0.000 0.442 15 K N 0.685 120.903 120.400 -0.302 0.000 2.026 15 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 15 K C 2.052 178.569 176.600 -0.138 0.000 1.048 15 K CA 1.491 57.616 56.287 -0.271 0.000 0.929 15 K CB -0.080 32.233 32.500 -0.310 0.000 0.713 15 K HN 0.140 nan 8.250 nan 0.000 0.439 16 I N 0.546 121.061 120.570 -0.091 0.000 2.315 16 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 16 I C 2.697 178.796 176.117 -0.030 0.000 1.117 16 I CA 0.860 62.138 61.300 -0.037 0.000 1.404 16 I CB -0.263 37.746 38.000 0.016 0.000 1.071 16 I HN 0.228 nan 8.210 nan 0.000 0.419 17 R N 1.529 122.007 120.500 -0.037 0.000 2.094 17 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 17 R C 2.312 178.590 176.300 -0.037 0.000 1.137 17 R CA 1.740 57.821 56.100 -0.030 0.000 0.943 17 R CB -0.308 29.971 30.300 -0.035 0.000 0.850 17 R HN 0.305 nan 8.270 nan 0.000 0.433 18 L N 0.244 121.431 121.223 -0.060 0.000 2.083 18 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 18 L C 2.442 179.286 176.870 -0.043 0.000 1.083 18 L CA 1.515 56.322 54.840 -0.056 0.000 0.752 18 L CB -0.494 41.518 42.059 -0.078 0.000 0.899 18 L HN 0.345 nan 8.230 nan 0.000 0.433 19 E N 0.126 120.299 120.200 -0.044 0.000 2.085 19 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 19 E C 1.799 178.388 176.600 -0.018 0.000 0.994 19 E CA 0.932 57.314 56.400 -0.030 0.000 0.801 19 E CB 0.154 29.836 29.700 -0.030 0.000 0.743 19 E HN 0.229 nan 8.360 nan 0.000 0.453 20 K N -0.530 119.862 120.400 -0.014 0.000 2.525 20 K HA 0.023 4.343 4.320 -0.001 0.000 0.192 20 K C 1.009 177.606 176.600 -0.006 0.000 1.029 20 K CA 0.775 57.059 56.287 -0.005 0.000 1.029 20 K CB 0.291 32.792 32.500 0.001 0.000 0.814 20 K HN 0.297 nan 8.250 nan 0.000 0.503 21 G N 1.816 110.609 108.800 -0.012 0.000 2.160 21 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.251 21 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.251 21 G C 0.026 174.921 174.900 -0.008 0.000 1.008 21 G CA 0.451 45.544 45.100 -0.012 0.000 0.724 21 G HN 0.268 nan 8.290 nan 0.000 0.514 22 M N 1.048 120.645 119.600 -0.006 0.000 2.423 22 M HA 0.516 4.996 4.480 -0.001 0.000 0.335 22 M C 1.091 177.388 176.300 -0.005 0.000 1.177 22 M CA -0.199 55.102 55.300 0.001 0.000 1.038 22 M CB 1.551 34.158 32.600 0.012 0.000 1.641 22 M HN 0.358 nan 8.290 nan 0.000 0.455 23 T N -1.574 112.980 114.554 -0.000 0.000 2.824 23 T HA 0.232 4.581 4.350 -0.001 0.000 0.277 23 T C 0.764 175.467 174.700 0.005 0.000 0.975 23 T CA -0.649 61.449 62.100 -0.003 0.000 0.966 23 T CB 0.893 69.759 68.868 -0.004 0.000 1.054 23 T HN 0.735 nan 8.240 nan 0.000 0.533 24 Q N 0.018 119.819 119.800 0.002 0.000 2.124 24 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 24 Q C 2.135 178.153 176.000 0.030 0.000 0.977 24 Q CA 1.735 57.543 55.803 0.009 0.000 0.850 24 Q CB -0.209 28.530 28.738 0.001 0.000 0.901 24 Q HN 0.752 nan 8.270 nan 0.000 0.429 25 E N 0.927 121.145 120.200 0.030 0.000 2.110 25 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 25 E C 1.558 178.206 176.600 0.079 0.000 0.988 25 E CA 1.187 57.615 56.400 0.046 0.000 0.804 25 E CB -0.085 29.628 29.700 0.022 0.000 0.745 25 E HN 0.287 nan 8.360 nan 0.000 0.458 26 D N 0.035 120.473 120.400 0.062 0.000 2.117 26 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 26 D C 1.868 178.246 176.300 0.130 0.000 0.987 26 D CA 0.707 54.766 54.000 0.097 0.000 0.829 26 D CB -0.175 40.657 40.800 0.054 0.000 0.961 26 D HN 0.094 nan 8.370 nan 0.000 0.460 27 L N 0.850 122.118 121.223 0.076 0.000 2.109 27 L HA 0.051 4.390 4.340 -0.001 0.000 0.207 27 L C 2.132 179.039 176.870 0.060 0.000 1.086 27 L CA 1.384 56.257 54.840 0.054 0.000 0.760 27 L CB -0.846 41.229 42.059 0.027 0.000 0.910 27 L HN -0.053 nan 8.230 nan 0.000 0.437 28 A N -1.095 121.772 122.820 0.078 0.000 1.883 28 A HA -0.323 3.997 4.320 -0.001 0.000 0.217 28 A C 2.347 179.980 177.584 0.081 0.000 1.186 28 A CA 2.041 54.126 52.037 0.080 0.000 0.624 28 A CB -1.265 17.787 19.000 0.088 0.000 0.822 28 A HN 0.654 nan 8.150 nan 0.000 0.444 29 Y N 0.243 120.547 120.300 0.007 0.000 2.200 29 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 29 Y C 2.030 177.930 175.900 -0.000 0.000 1.137 29 Y CA 2.104 60.205 58.100 0.002 0.000 1.163 29 Y CB 0.031 38.491 38.460 -0.000 0.000 0.988 29 Y HN 0.081 nan 8.280 nan 0.000 0.518 30 K N -0.037 120.286 120.400 -0.129 0.000 2.365 30 K HA 0.022 4.341 4.320 -0.001 0.000 0.199 30 K C 1.855 178.353 176.600 -0.171 0.000 1.045 30 K CA 1.042 57.203 56.287 -0.210 0.000 0.962 30 K CB -0.036 32.452 32.500 -0.021 0.000 0.759 30 K HN 0.276 nan 8.250 nan 0.000 0.469 31 S N 0.588 116.222 115.700 -0.110 0.000 2.517 31 S HA 0.052 4.522 4.470 -0.001 0.000 0.214 31 S C 0.174 174.722 174.600 -0.086 0.000 0.991 31 S CA -0.261 57.895 58.200 -0.074 0.000 0.906 31 S CB 0.094 63.282 63.200 -0.019 0.000 0.789 31 S HN 0.279 nan 8.310 nan 0.000 0.513 32 N N 1.016 119.646 118.700 -0.117 0.000 2.747 32 N HA -0.133 4.607 4.740 -0.001 0.000 0.249 32 N C -0.800 174.678 175.510 -0.053 0.000 1.107 32 N CA 0.572 53.567 53.050 -0.092 0.000 0.707 32 N CB -1.429 37.002 38.487 -0.094 0.000 1.054 32 N HN 0.396 nan 8.380 nan 0.000 0.555 33 L N -0.458 120.753 121.223 -0.019 0.000 2.303 33 L HA 0.435 4.775 4.340 -0.001 0.000 0.266 33 L C 0.752 177.648 176.870 0.043 0.000 1.011 33 L CA -0.825 54.019 54.840 0.007 0.000 0.818 33 L CB 1.351 43.460 42.059 0.084 0.000 1.326 33 L HN -0.094 nan 8.230 nan 0.000 0.435 34 D N 0.163 120.596 120.400 0.056 0.000 2.341 34 D HA 0.110 4.750 4.640 -0.001 0.000 0.245 34 D C 0.888 177.255 176.300 0.111 0.000 1.106 34 D CA -0.095 53.949 54.000 0.073 0.000 0.905 34 D CB 1.446 42.283 40.800 0.060 0.000 1.202 34 D HN 0.410 nan 8.370 nan 0.000 0.426 35 R N 0.392 120.940 120.500 0.080 0.000 2.096 35 R HA -0.174 4.165 4.340 -0.001 0.000 0.240 35 R C 2.203 178.545 176.300 0.069 0.000 1.139 35 R CA 2.162 58.302 56.100 0.067 0.000 0.952 35 R CB -0.693 29.636 30.300 0.048 0.000 0.854 35 R HN 0.570 nan 8.270 nan 0.000 0.436 36 T N -1.677 112.923 114.554 0.077 0.000 2.833 36 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 36 T C 1.796 176.555 174.700 0.098 0.000 1.054 36 T CA 1.125 63.268 62.100 0.071 0.000 1.135 36 T CB -0.467 68.443 68.868 0.069 0.000 0.869 36 T HN 0.294 nan 8.240 nan 0.000 0.466 37 Y N 1.748 122.050 120.300 0.003 0.000 2.200 37 Y HA 0.049 4.599 4.550 -0.001 0.000 0.290 37 Y C 2.133 178.034 175.900 0.001 0.000 1.137 37 Y CA 0.615 58.716 58.100 0.002 0.000 1.163 37 Y CB -0.328 38.132 38.460 -0.001 0.000 0.988 37 Y HN 0.087 nan 8.280 nan 0.000 0.518 38 I N -0.830 119.756 120.570 0.027 0.000 2.142 38 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 38 I C 2.702 178.768 176.117 -0.084 0.000 1.078 38 I CA 1.779 63.048 61.300 -0.052 0.000 1.343 38 I CB -1.690 36.322 38.000 0.019 0.000 1.046 38 I HN 0.239 nan 8.210 nan 0.000 0.405 39 S N 0.817 116.495 115.700 -0.038 0.000 2.372 39 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 39 S C 2.143 176.706 174.600 -0.061 0.000 1.044 39 S CA 1.940 60.119 58.200 -0.036 0.000 1.050 39 S CB -0.685 62.510 63.200 -0.008 0.000 0.901 39 S HN 0.570 nan 8.310 nan 0.000 0.447 40 G N 0.838 109.589 108.800 -0.083 0.000 2.408 40 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.217 40 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.217 40 G C 1.422 176.234 174.900 -0.147 0.000 1.150 40 G CA 0.803 45.845 45.100 -0.097 0.000 0.776 40 G HN 0.569 nan 8.290 nan 0.000 0.542 41 I N 0.615 121.037 120.570 -0.245 0.000 2.226 41 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 41 I C 2.655 178.701 176.117 -0.118 0.000 1.100 41 I CA 1.172 62.333 61.300 -0.232 0.000 1.374 41 I CB -0.140 37.666 38.000 -0.323 0.000 1.057 41 I HN 0.245 nan 8.210 nan 0.000 0.413 42 E N 0.378 120.521 120.200 -0.095 0.000 2.338 42 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 42 E C 1.774 178.351 176.600 -0.038 0.000 1.007 42 E CA 0.503 56.867 56.400 -0.059 0.000 0.849 42 E CB 0.006 29.670 29.700 -0.059 0.000 0.774 42 E HN 0.467 nan 8.360 nan 0.000 0.506 43 R N 0.780 121.256 120.500 -0.041 0.000 2.317 43 R HA 0.088 4.428 4.340 -0.001 0.000 0.208 43 R C -0.037 176.252 176.300 -0.018 0.000 0.914 43 R CA -0.070 56.017 56.100 -0.022 0.000 1.060 43 R CB 0.100 30.387 30.300 -0.020 0.000 1.015 43 R HN 0.087 nan 8.270 nan 0.000 0.498 44 N N 1.181 119.864 118.700 -0.028 0.000 2.725 44 N HA -0.138 4.601 4.740 -0.001 0.000 0.251 44 N C -0.106 175.393 175.510 -0.019 0.000 1.031 44 N CA 1.403 54.440 53.050 -0.023 0.000 0.720 44 N CB -1.056 37.428 38.487 -0.006 0.000 0.930 44 N HN 0.394 nan 8.380 nan 0.000 0.543 45 S N -1.826 113.854 115.700 -0.034 0.000 2.937 45 S HA 0.301 4.771 4.470 -0.001 0.000 0.252 45 S C 0.129 174.716 174.600 -0.022 0.000 1.022 45 S CA -0.578 57.611 58.200 -0.018 0.000 1.079 45 S CB 1.224 64.417 63.200 -0.012 0.000 1.035 45 S HN 0.180 nan 8.310 nan 0.000 0.594 46 R N 1.439 121.909 120.500 -0.051 0.000 2.651 46 R HA 0.499 4.838 4.340 -0.001 0.000 0.278 46 R C -1.278 175.006 176.300 -0.028 0.000 1.010 46 R CA -0.507 55.568 56.100 -0.041 0.000 0.896 46 R CB 1.146 31.350 30.300 -0.159 0.000 1.211 46 R HN 0.221 nan 8.270 nan 0.000 0.456 47 N N 1.309 120.035 118.700 0.045 0.000 2.463 47 N HA 0.388 5.128 4.740 -0.001 0.000 0.270 47 N C -1.025 174.551 175.510 0.109 0.000 1.205 47 N CA -0.393 52.691 53.050 0.057 0.000 0.974 47 N CB 1.050 39.574 38.487 0.062 0.000 1.197 47 N HN 0.382 nan 8.380 nan 0.000 0.504 48 L N 1.060 122.338 121.223 0.092 0.000 2.439 48 L HA 0.411 4.751 4.340 -0.001 0.000 0.270 48 L C 0.066 176.996 176.870 0.101 0.000 0.972 48 L CA -0.454 54.460 54.840 0.123 0.000 0.836 48 L CB 1.339 43.429 42.059 0.051 0.000 1.255 48 L HN 0.673 nan 8.230 nan 0.000 0.404 49 T N 1.547 116.166 114.554 0.108 0.000 2.847 49 T HA 0.328 4.678 4.350 -0.001 0.000 0.279 49 T C 1.434 176.167 174.700 0.056 0.000 0.984 49 T CA -0.711 61.430 62.100 0.068 0.000 0.988 49 T CB 0.733 69.630 68.868 0.048 0.000 1.040 49 T HN 0.457 nan 8.240 nan 0.000 0.528 50 I N 0.658 121.256 120.570 0.046 0.000 2.286 50 I HA -0.075 4.094 4.170 -0.001 0.000 0.248 50 I C 2.436 178.565 176.117 0.020 0.000 1.115 50 I CA 1.444 62.770 61.300 0.043 0.000 1.392 50 I CB -1.195 36.834 38.000 0.048 0.000 1.065 50 I HN 0.778 nan 8.210 nan 0.000 0.418 51 K N 0.431 120.839 120.400 0.014 0.000 2.097 51 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 51 K C 2.294 178.890 176.600 -0.007 0.000 1.049 51 K CA 1.444 57.730 56.287 -0.002 0.000 0.933 51 K CB -0.072 32.424 32.500 -0.007 0.000 0.717 51 K HN 0.169 nan 8.250 nan 0.000 0.442 52 S N 1.322 117.032 115.700 0.016 0.000 2.383 52 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 52 S C 1.766 176.376 174.600 0.015 0.000 1.026 52 S CA 0.699 58.925 58.200 0.043 0.000 0.981 52 S CB -0.168 63.119 63.200 0.146 0.000 0.818 52 S HN 0.161 nan 8.310 nan 0.000 0.472 53 L N 2.154 123.368 121.223 -0.014 0.000 2.042 53 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 53 L C 2.183 178.950 176.870 -0.172 0.000 1.076 53 L CA 1.858 56.632 54.840 -0.111 0.000 0.749 53 L CB -0.666 41.324 42.059 -0.116 0.000 0.893 53 L HN 0.299 nan 8.230 nan 0.000 0.432 54 E N -0.890 119.248 120.200 -0.104 0.000 2.106 54 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 54 E C 2.260 178.805 176.600 -0.092 0.000 0.984 54 E CA 1.129 57.469 56.400 -0.100 0.000 0.806 54 E CB -0.131 29.541 29.700 -0.047 0.000 0.750 54 E HN 0.571 nan 8.360 nan 0.000 0.458 55 L N 0.455 121.638 121.223 -0.066 0.000 2.056 55 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 55 L C 2.427 179.258 176.870 -0.065 0.000 1.078 55 L CA 0.853 55.659 54.840 -0.057 0.000 0.749 55 L CB -0.313 41.722 42.059 -0.039 0.000 0.901 55 L HN 0.240 nan 8.230 nan 0.000 0.433 56 I N -0.552 119.975 120.570 -0.073 0.000 2.179 56 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 56 I C 2.592 178.637 176.117 -0.120 0.000 1.088 56 I CA 1.572 62.824 61.300 -0.081 0.000 1.357 56 I CB -0.212 37.741 38.000 -0.079 0.000 1.051 56 I HN 0.253 nan 8.210 nan 0.000 0.409 57 M N 0.039 119.516 119.600 -0.205 0.000 2.213 57 M HA -0.230 4.249 4.480 -0.001 0.000 0.263 57 M C 2.362 178.602 176.300 -0.101 0.000 1.062 57 M CA 1.579 56.755 55.300 -0.206 0.000 1.105 57 M CB -0.393 32.014 32.600 -0.322 0.000 1.385 57 M HN 0.139 nan 8.290 nan 0.000 0.417 58 K N 0.459 120.807 120.400 -0.088 0.000 2.025 58 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 58 K C 1.979 178.550 176.600 -0.048 0.000 1.049 58 K CA 1.657 57.908 56.287 -0.059 0.000 0.933 58 K CB -0.357 32.108 32.500 -0.059 0.000 0.714 58 K HN 0.404 nan 8.250 nan 0.000 0.438 59 G N 1.203 109.972 108.800 -0.052 0.000 2.432 59 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.219 59 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.219 59 G C 1.454 176.344 174.900 -0.016 0.000 1.135 59 G CA 0.413 45.490 45.100 -0.038 0.000 0.767 59 G HN 0.242 nan 8.290 nan 0.000 0.550 60 L N -0.415 120.797 121.223 -0.019 0.000 2.492 60 L HA 0.180 4.519 4.340 -0.001 0.000 0.223 60 L C 0.796 177.667 176.870 0.003 0.000 1.132 60 L CA 0.159 54.999 54.840 -0.001 0.000 0.850 60 L CB -0.213 41.853 42.059 0.011 0.000 0.966 60 L HN 0.263 nan 8.230 nan 0.000 0.454 61 E N -0.072 120.123 120.200 -0.008 0.000 2.320 61 E HA -0.203 4.146 4.350 -0.001 0.000 0.234 61 E C -0.482 176.123 176.600 0.008 0.000 1.183 61 E CA 0.139 56.538 56.400 -0.002 0.000 0.713 61 E CB -1.181 28.522 29.700 0.004 0.000 1.226 61 E HN 0.169 nan 8.360 nan 0.000 0.382 62 V N 0.974 120.893 119.914 0.008 0.000 2.680 62 V HA 0.524 4.643 4.120 -0.001 0.000 0.309 62 V C 0.190 176.298 176.094 0.024 0.000 1.052 62 V CA 0.139 62.458 62.300 0.031 0.000 0.908 62 V CB 2.179 34.046 31.823 0.074 0.000 1.001 62 V HN 0.376 nan 8.190 nan 0.000 0.431 63 S N 3.616 119.342 115.700 0.044 0.000 2.614 63 S HA 0.238 4.708 4.470 -0.001 0.000 0.265 63 S C 0.691 175.337 174.600 0.077 0.000 1.303 63 S CA -0.163 58.067 58.200 0.050 0.000 1.000 63 S CB 1.074 64.309 63.200 0.057 0.000 0.935 63 S HN 0.765 nan 8.310 nan 0.000 0.551 64 D N 1.081 121.539 120.400 0.097 0.000 2.092 64 D HA -0.108 4.532 4.640 -0.001 0.000 0.193 64 D C 2.135 178.629 176.300 0.324 0.000 0.994 64 D CA 1.215 55.329 54.000 0.189 0.000 0.828 64 D CB -0.754 40.201 40.800 0.259 0.000 0.963 64 D HN 0.370 nan 8.370 nan 0.000 0.450 65 V N 0.979 121.044 119.914 0.251 0.000 2.287 65 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 65 V C 2.726 178.936 176.094 0.193 0.000 1.053 65 V CA 1.175 63.617 62.300 0.236 0.000 1.027 65 V CB -0.564 31.342 31.823 0.139 0.000 0.646 65 V HN 0.049 nan 8.190 nan 0.000 0.447 66 V N -0.751 119.243 119.914 0.134 0.000 2.295 66 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 66 V C 2.142 178.276 176.094 0.067 0.000 1.049 66 V CA 2.486 64.838 62.300 0.086 0.000 1.024 66 V CB -0.749 31.112 31.823 0.063 0.000 0.648 66 V HN 0.554 nan 8.190 nan 0.000 0.447 67 F N 0.379 120.276 119.950 -0.089 0.000 2.091 67 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 67 F C 2.006 177.669 175.800 -0.229 0.000 1.103 67 F CA 2.017 59.881 58.000 -0.228 0.000 1.228 67 F CB -0.317 38.429 39.000 -0.424 0.000 0.984 67 F HN 0.152 nan 8.300 nan 0.000 0.477 68 F N 0.334 120.404 119.950 0.201 0.000 2.456 68 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 68 F C 2.344 178.143 175.800 -0.002 0.000 1.104 68 F CA 1.104 59.166 58.000 0.102 0.000 1.435 68 F CB -0.851 38.244 39.000 0.158 0.000 1.078 68 F HN 0.011 nan 8.300 nan 0.000 0.546 69 E N 0.005 120.295 120.200 0.150 0.000 2.106 69 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 69 E C 2.234 178.833 176.600 -0.002 0.000 0.984 69 E CA 1.122 57.566 56.400 0.073 0.000 0.806 69 E CB -0.094 29.643 29.700 0.062 0.000 0.750 69 E HN 0.343 nan 8.360 nan 0.000 0.458 70 M N -0.132 119.418 119.600 -0.084 0.000 2.200 70 M HA -0.120 4.360 4.480 -0.001 0.000 0.265 70 M C 2.187 178.388 176.300 -0.165 0.000 1.066 70 M CA 0.587 55.803 55.300 -0.140 0.000 1.127 70 M CB -0.072 32.391 32.600 -0.227 0.000 1.379 70 M HN 0.191 nan 8.290 nan 0.000 0.420 71 L N 1.125 122.211 121.223 -0.228 0.000 1.989 71 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 71 L C 2.110 178.964 176.870 -0.027 0.000 1.071 71 L CA 1.898 56.650 54.840 -0.146 0.000 0.749 71 L CB -0.607 41.416 42.059 -0.061 0.000 0.890 71 L HN 0.201 nan 8.230 nan 0.000 0.431 72 I N -0.632 119.954 120.570 0.027 0.000 2.163 72 I HA -0.376 3.794 4.170 -0.001 0.000 0.243 72 I C 2.545 178.670 176.117 0.014 0.000 1.085 72 I CA 1.634 62.958 61.300 0.041 0.000 1.347 72 I CB -0.372 37.661 38.000 0.055 0.000 1.044 72 I HN 0.259 nan 8.210 nan 0.000 0.408 73 K N 0.508 120.905 120.400 -0.005 0.000 2.063 73 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 73 K C 2.101 178.683 176.600 -0.031 0.000 1.048 73 K CA 1.658 57.937 56.287 -0.014 0.000 0.928 73 K CB -0.042 32.448 32.500 -0.018 0.000 0.713 73 K HN 0.066 nan 8.250 nan 0.000 0.442 74 E N 0.692 120.861 120.200 -0.051 0.000 2.077 74 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 74 E C 1.689 178.232 176.600 -0.095 0.000 0.989 74 E CA 1.219 57.557 56.400 -0.103 0.000 0.800 74 E CB -0.101 29.526 29.700 -0.120 0.000 0.746 74 E HN 0.316 nan 8.360 nan 0.000 0.452 75 I N 0.216 120.768 120.570 -0.029 0.000 2.454 75 I HA -0.214 3.956 4.170 -0.001 0.000 0.254 75 I C 1.595 177.765 176.117 0.089 0.000 1.156 75 I CA 0.598 61.939 61.300 0.069 0.000 1.433 75 I CB -0.101 37.972 38.000 0.121 0.000 1.082 75 I HN 0.094 nan 8.210 nan 0.000 0.432 76 L N 0.791 122.035 121.223 0.035 0.000 2.737 76 L HA -0.069 4.270 4.340 -0.001 0.000 0.246 76 L C -0.108 176.764 176.870 0.004 0.000 1.153 76 L CA 0.558 55.417 54.840 0.030 0.000 0.920 76 L CB -0.614 41.455 42.059 0.017 0.000 1.090 76 L HN 0.093 nan 8.230 nan 0.000 0.430 77 K N -0.960 119.438 120.400 -0.003 0.000 2.450 77 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 77 K C -0.179 176.468 176.600 0.078 0.000 0.953 77 K CA -0.548 55.727 56.287 -0.021 0.000 0.844 77 K CB 1.063 33.504 32.500 -0.097 0.000 1.103 77 K HN -0.119 nan 8.250 nan 0.000 0.429 78 H N 0.000 119.082 119.070 0.020 0.000 0.000 78 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 78 H CA 0.000 56.048 56.048 -0.000 0.000 0.000 78 H CB 0.000 29.755 29.762 -0.011 0.000 0.000 78 H HN 0.000 nan 8.280 nan 0.000 0.000