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 1f6l_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPFTFGS DATA SEQUENCE GTKLEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.829 40.800 0.049 0.000 0.688 2 I N 1.947 122.516 120.570 -0.001 0.000 2.474 2 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 2 I C 0.238 176.320 176.117 -0.058 0.000 1.005 2 I CA -0.760 60.476 61.300 -0.106 0.000 1.113 2 I CB 2.275 40.045 38.000 -0.383 0.000 1.289 2 I HN 0.179 nan 8.210 nan 0.000 0.436 3 Q N 6.950 126.729 119.800 -0.035 0.000 2.331 3 Q HA 0.371 4.710 4.340 -0.000 0.000 0.257 3 Q C -1.336 174.666 176.000 0.003 0.000 0.957 3 Q CA -0.723 55.084 55.803 0.007 0.000 0.923 3 Q CB 1.119 29.866 28.738 0.015 0.000 1.212 3 Q HN 0.484 nan 8.270 nan 0.000 0.443 4 M N 3.083 122.704 119.600 0.036 0.000 2.157 4 M HA 0.293 4.773 4.480 -0.000 0.000 0.354 4 M C -0.727 175.609 176.300 0.058 0.000 1.170 4 M CA -0.237 55.084 55.300 0.035 0.000 1.060 4 M CB 1.411 34.041 32.600 0.051 0.000 1.615 4 M HN 0.483 nan 8.290 nan 0.000 0.460 5 T N 3.421 118.010 114.554 0.058 0.000 2.842 5 T HA 0.372 4.722 4.350 -0.000 0.000 0.308 5 T C -0.162 174.598 174.700 0.100 0.000 1.041 5 T CA -0.480 61.666 62.100 0.077 0.000 0.964 5 T CB 1.166 70.073 68.868 0.065 0.000 0.972 5 T HN 0.599 nan 8.240 nan 0.000 0.460 6 Q N 2.518 122.392 119.800 0.123 0.000 2.214 6 Q HA 0.700 5.040 4.340 -0.000 0.000 0.251 6 Q C -0.574 175.519 176.000 0.155 0.000 0.936 6 Q CA -0.504 55.399 55.803 0.167 0.000 0.894 6 Q CB 0.921 29.782 28.738 0.205 0.000 1.252 6 Q HN 0.758 nan 8.270 nan 0.000 0.448 7 S N 2.190 117.991 115.700 0.168 0.000 2.586 7 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 7 S C -2.998 171.668 174.600 0.110 0.000 1.131 7 S CA -1.133 57.141 58.200 0.123 0.000 0.848 7 S CB 1.647 64.904 63.200 0.094 0.000 1.091 7 S HN 0.577 nan 8.310 nan 0.000 0.453 8 P HA 0.415 nan 4.420 nan 0.000 0.277 8 P C 0.920 178.271 177.300 0.085 0.000 1.271 8 P CA -0.109 63.033 63.100 0.070 0.000 0.795 8 P CB 0.675 32.404 31.700 0.048 0.000 1.101 9 A N 1.090 123.958 122.820 0.079 0.000 1.873 9 A HA 0.014 4.333 4.320 -0.000 0.000 0.215 9 A C 1.125 178.759 177.584 0.084 0.000 1.186 9 A CA 1.954 54.043 52.037 0.087 0.000 0.616 9 A CB -1.067 17.979 19.000 0.076 0.000 0.823 9 A HN 0.765 nan 8.150 nan 0.000 0.442 10 S N -1.630 114.113 115.700 0.071 0.000 2.550 10 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 10 S C -0.859 173.778 174.600 0.061 0.000 1.145 10 S CA -0.364 57.880 58.200 0.073 0.000 0.852 10 S CB 1.208 64.452 63.200 0.074 0.000 1.119 10 S HN 1.147 nan 8.310 nan 0.000 0.465 11 L N -1.154 120.109 121.223 0.066 0.000 2.424 11 L HA 0.947 5.286 4.340 -0.000 0.000 0.258 11 L C -0.920 176.002 176.870 0.086 0.000 0.995 11 L CA -0.723 54.150 54.840 0.055 0.000 0.821 11 L CB 1.927 44.002 42.059 0.026 0.000 1.383 11 L HN 0.685 nan 8.230 nan 0.000 0.410 12 S N 0.896 116.643 115.700 0.079 0.000 2.552 12 S HA 0.927 5.397 4.470 -0.000 0.000 0.314 12 S C -0.459 174.203 174.600 0.105 0.000 1.099 12 S CA 0.200 58.462 58.200 0.105 0.000 1.070 12 S CB 1.314 64.552 63.200 0.064 0.000 0.998 12 S HN 1.117 nan 8.310 nan 0.000 0.474 13 A N 3.413 126.342 122.820 0.181 0.000 2.504 13 A HA 0.939 5.259 4.320 -0.000 0.000 0.285 13 A C -0.720 176.991 177.584 0.212 0.000 1.261 13 A CA -0.676 51.452 52.037 0.151 0.000 0.741 13 A CB 1.433 20.494 19.000 0.101 0.000 1.327 13 A HN 0.662 nan 8.150 nan 0.000 0.441 14 S N -0.925 114.872 115.700 0.161 0.000 2.599 14 S HA 0.559 5.029 4.470 -0.000 0.000 0.294 14 S C -0.433 174.275 174.600 0.179 0.000 1.094 14 S CA -0.511 57.783 58.200 0.158 0.000 0.931 14 S CB 1.659 64.898 63.200 0.065 0.000 1.093 14 S HN 0.807 nan 8.310 nan 0.000 0.488 15 V N 2.286 122.317 119.914 0.194 0.000 2.752 15 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 15 V C 1.576 177.707 176.094 0.061 0.000 1.099 15 V CA 1.800 64.192 62.300 0.154 0.000 1.240 15 V CB -0.168 31.734 31.823 0.131 0.000 0.887 15 V HN 1.340 nan 8.190 nan 0.000 0.499 16 G N 3.073 111.884 108.800 0.020 0.000 2.258 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 16 G C 0.129 175.009 174.900 -0.032 0.000 1.006 16 G CA 0.234 45.327 45.100 -0.012 0.000 0.620 16 G HN 0.684 nan 8.290 nan 0.000 0.511 17 E N 0.113 120.298 120.200 -0.026 0.000 2.622 17 E HA 0.591 4.941 4.350 -0.000 0.000 0.255 17 E C -0.290 176.259 176.600 -0.086 0.000 1.313 17 E CA 0.077 56.452 56.400 -0.042 0.000 1.011 17 E CB 0.544 30.233 29.700 -0.018 0.000 1.173 17 E HN 0.086 nan 8.360 nan 0.000 0.601 18 T N 0.742 115.243 114.554 -0.089 0.000 2.848 18 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 18 T C -0.928 173.700 174.700 -0.121 0.000 0.995 18 T CA -0.723 61.304 62.100 -0.122 0.000 0.970 18 T CB 1.156 69.959 68.868 -0.108 0.000 0.976 18 T HN 0.355 nan 8.240 nan 0.000 0.441 19 V N 0.899 120.715 119.914 -0.163 0.000 3.001 19 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 19 V C -0.526 175.460 176.094 -0.180 0.000 1.099 19 V CA -0.750 61.457 62.300 -0.154 0.000 0.989 19 V CB 2.216 33.938 31.823 -0.167 0.000 1.040 19 V HN 0.771 nan 8.190 nan 0.000 0.434 20 T N 3.960 118.425 114.554 -0.147 0.000 2.841 20 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 20 T C -0.533 174.087 174.700 -0.134 0.000 0.991 20 T CA -0.092 61.917 62.100 -0.151 0.000 0.966 20 T CB 1.050 69.858 68.868 -0.100 0.000 0.962 20 T HN 0.665 nan 8.240 nan 0.000 0.438 21 I N 3.262 123.715 120.570 -0.194 0.000 2.493 21 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 21 I C 0.499 176.619 176.117 0.005 0.000 0.998 21 I CA -0.750 60.481 61.300 -0.115 0.000 1.137 21 I CB 2.132 39.996 38.000 -0.227 0.000 1.310 21 I HN 0.644 nan 8.210 nan 0.000 0.445 22 T N 1.130 115.800 114.554 0.193 0.000 2.916 22 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 22 T C -0.924 174.023 174.700 0.412 0.000 1.055 22 T CA -0.713 61.577 62.100 0.315 0.000 1.009 22 T CB 1.773 70.745 68.868 0.173 0.000 1.118 22 T HN 0.573 nan 8.240 nan 0.000 0.497 23 c N 1.316 120.157 118.600 0.402 0.000 2.535 23 c HA 0.772 5.342 4.570 -0.000 0.000 0.319 23 c C -0.112 174.116 174.090 0.230 0.000 1.171 23 c CA -0.795 55.669 56.329 0.225 0.000 1.394 23 c CB 1.379 43.876 42.510 -0.022 0.000 1.990 23 c HN 1.093 nan 8.230 nan 0.000 0.466 24 R N 2.329 122.919 120.500 0.149 0.000 2.589 24 R HA 0.799 5.139 4.340 -0.000 0.000 0.293 24 R C -0.575 175.779 176.300 0.091 0.000 0.963 24 R CA -0.141 56.038 56.100 0.131 0.000 0.905 24 R CB 1.294 31.642 30.300 0.080 0.000 1.144 24 R HN 0.853 nan 8.270 nan 0.000 0.459 25 A N 1.764 124.642 122.820 0.095 0.000 2.325 25 A HA 0.291 4.611 4.320 -0.000 0.000 0.333 25 A C 0.796 178.378 177.584 -0.005 0.000 1.155 25 A CA -0.434 51.616 52.037 0.023 0.000 0.814 25 A CB 1.451 20.460 19.000 0.015 0.000 1.206 25 A HN 0.959 nan 8.150 nan 0.000 0.482 26 S N 0.670 116.354 115.700 -0.027 0.000 2.447 26 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 26 S C 0.586 175.166 174.600 -0.034 0.000 1.006 26 S CA 1.356 59.542 58.200 -0.023 0.000 0.957 26 S CB -0.147 63.041 63.200 -0.019 0.000 0.773 26 S HN 0.844 nan 8.310 nan 0.000 0.507 27 E N 0.371 120.539 120.200 -0.055 0.000 2.431 27 E HA 0.329 4.678 4.350 -0.000 0.000 0.268 27 E C -1.275 175.253 176.600 -0.120 0.000 0.953 27 E CA -1.026 55.334 56.400 -0.065 0.000 0.810 27 E CB 0.995 30.674 29.700 -0.035 0.000 1.369 27 E HN 0.150 nan 8.360 nan 0.000 0.440 28 N N 1.431 120.020 118.700 -0.185 0.000 2.514 28 N HA 0.153 4.893 4.740 -0.000 0.000 0.277 28 N C 0.322 175.514 175.510 -0.529 0.000 1.126 28 N CA 0.178 53.021 53.050 -0.345 0.000 0.978 28 N CB 0.722 38.937 38.487 -0.454 0.000 1.106 28 N HN 0.555 nan 8.380 nan 0.000 0.461 29 I N 0.634 120.904 120.570 -0.500 0.000 4.160 29 I HA 0.205 4.375 4.170 -0.000 0.000 0.325 29 I C -0.218 175.799 176.117 -0.167 0.000 1.455 29 I CA -0.515 60.448 61.300 -0.562 0.000 1.142 29 I CB -0.131 37.724 38.000 -0.240 0.000 1.262 29 I HN 0.423 nan 8.210 nan 0.000 0.483 30 Y N 0.974 121.213 120.300 -0.101 0.000 2.800 30 Y HA -0.431 4.118 4.550 -0.000 0.000 0.472 30 Y C 1.661 177.560 175.900 -0.001 0.000 1.131 30 Y CA 1.788 59.844 58.100 -0.073 0.000 2.768 30 Y CB -1.771 36.624 38.460 -0.108 0.000 1.151 30 Y HN 0.264 nan 8.280 nan 0.000 0.615 31 S N -1.500 114.177 115.700 -0.040 0.000 2.819 31 S HA 0.271 4.741 4.470 -0.000 0.000 0.249 31 S C -0.894 173.536 174.600 -0.284 0.000 1.030 31 S CA -0.346 57.802 58.200 -0.088 0.000 1.052 31 S CB 0.148 63.246 63.200 -0.170 0.000 1.017 31 S HN 0.340 nan 8.310 nan 0.000 0.576 32 Y N 2.795 123.129 120.300 0.056 0.000 2.623 32 Y HA 0.487 5.036 4.550 -0.000 0.000 0.341 32 Y C 0.012 175.766 175.900 -0.245 0.000 1.292 32 Y CA -0.554 57.541 58.100 -0.009 0.000 1.840 32 Y CB -0.069 38.486 38.460 0.159 0.000 1.865 32 Y HN 0.142 nan 8.280 nan 0.000 0.440 33 L N 1.697 122.716 121.223 -0.339 0.000 2.493 33 L HA 0.867 5.207 4.340 -0.000 0.000 0.265 33 L C -1.264 175.263 176.870 -0.571 0.000 0.954 33 L CA -0.540 53.916 54.840 -0.639 0.000 0.844 33 L CB 1.715 43.066 42.059 -1.180 0.000 1.302 33 L HN 0.320 nan 8.230 nan 0.000 0.405 34 A N 3.901 126.298 122.820 -0.706 0.000 2.423 34 A HA 0.857 5.177 4.320 -0.000 0.000 0.304 34 A C -2.180 175.104 177.584 -0.499 0.000 1.104 34 A CA -0.509 51.222 52.037 -0.509 0.000 0.757 34 A CB 1.266 19.909 19.000 -0.594 0.000 1.313 34 A HN 0.712 nan 8.150 nan 0.000 0.423 35 W N -0.172 120.972 121.300 -0.260 0.000 2.632 35 W HA 0.668 5.328 4.660 -0.000 0.000 0.328 35 W C -1.205 175.160 176.519 -0.256 0.000 1.044 35 W CA 0.081 57.367 57.345 -0.098 0.000 1.225 35 W CB 1.535 30.984 29.460 -0.018 0.000 1.396 35 W HN 0.605 nan 8.180 nan 0.000 0.499 36 Y N 1.153 121.677 120.300 0.374 0.000 2.524 36 Y HA 0.412 4.962 4.550 -0.000 0.000 0.344 36 Y C 0.017 176.016 175.900 0.165 0.000 1.012 36 Y CA -1.312 56.949 58.100 0.268 0.000 1.068 36 Y CB 2.074 40.745 38.460 0.352 0.000 1.249 36 Y HN 0.281 nan 8.280 nan 0.000 0.468 37 Q N 2.238 122.114 119.800 0.127 0.000 2.337 37 Q HA 0.425 4.764 4.340 -0.000 0.000 0.266 37 Q C -1.606 174.348 176.000 -0.076 0.000 1.023 37 Q CA -0.887 54.783 55.803 -0.222 0.000 0.829 37 Q CB 2.000 30.539 28.738 -0.332 0.000 1.306 37 Q HN 0.801 nan 8.270 nan 0.000 0.449 38 Q N 3.420 123.123 119.800 -0.162 0.000 2.275 38 Q HA 0.351 4.691 4.340 -0.000 0.000 0.266 38 Q C -1.771 174.192 176.000 -0.062 0.000 1.002 38 Q CA -0.514 55.279 55.803 -0.017 0.000 0.761 38 Q CB 1.412 30.236 28.738 0.144 0.000 1.255 38 Q HN 0.654 nan 8.270 nan 0.000 0.446 39 K N 2.541 122.925 120.400 -0.026 0.000 2.352 39 K HA 0.567 4.887 4.320 -0.000 0.000 0.240 39 K C -0.170 176.444 176.600 0.023 0.000 1.017 39 K CA -0.632 55.655 56.287 -0.001 0.000 0.851 39 K CB 1.875 34.382 32.500 0.011 0.000 1.261 39 K HN 0.716 nan 8.250 nan 0.000 0.451 40 Q N -0.624 119.196 119.800 0.034 0.000 1.802 40 Q HA -0.264 4.076 4.340 -0.000 0.000 0.387 40 Q C 0.136 176.153 176.000 0.028 0.000 0.822 40 Q CA 1.725 57.548 55.803 0.032 0.000 0.840 40 Q CB -1.606 27.149 28.738 0.029 0.000 3.553 40 Q HN 0.994 nan 8.270 nan 0.000 0.735 41 G N 0.828 109.641 108.800 0.021 0.000 4.876 41 G HA2 0.507 4.467 3.960 -0.000 0.000 0.304 41 G HA3 0.507 4.467 3.960 -0.000 0.000 0.304 41 G C -0.822 174.085 174.900 0.012 0.000 1.396 41 G CA -0.315 44.794 45.100 0.016 0.000 0.978 41 G HN 0.092 nan 8.290 nan 0.000 0.565 42 K N 0.119 120.529 120.400 0.015 0.000 2.378 42 K HA 0.631 4.951 4.320 -0.000 0.000 0.244 42 K C 0.348 176.956 176.600 0.014 0.000 1.039 42 K CA -0.756 55.539 56.287 0.014 0.000 0.863 42 K CB 1.846 34.357 32.500 0.019 0.000 1.326 42 K HN 0.355 nan 8.250 nan 0.000 0.460 43 S N 0.586 116.294 115.700 0.013 0.000 2.593 43 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 43 S C -2.518 172.110 174.600 0.048 0.000 1.334 43 S CA -1.004 57.203 58.200 0.011 0.000 1.015 43 S CB 0.262 63.468 63.200 0.010 0.000 0.912 43 S HN 0.212 nan 8.310 nan 0.000 0.541 44 P HA 0.246 nan 4.420 nan 0.000 0.271 44 P C -0.734 176.716 177.300 0.250 0.000 1.220 44 P CA -0.147 63.057 63.100 0.173 0.000 0.768 44 P CB 0.406 32.207 31.700 0.168 0.000 0.848 45 Q N 2.061 121.990 119.800 0.214 0.000 2.230 45 Q HA 0.333 4.673 4.340 -0.000 0.000 0.253 45 Q C -0.425 175.676 176.000 0.170 0.000 0.919 45 Q CA -0.948 54.950 55.803 0.159 0.000 0.908 45 Q CB 1.161 29.927 28.738 0.047 0.000 1.245 45 Q HN 0.344 nan 8.270 nan 0.000 0.437 46 L N 3.363 124.633 121.223 0.079 0.000 2.313 46 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 46 L C 0.186 176.972 176.870 -0.140 0.000 1.092 46 L CA 0.618 55.352 54.840 -0.176 0.000 0.831 46 L CB -0.011 41.956 42.059 -0.154 0.000 1.159 46 L HN 0.721 nan 8.230 nan 0.000 0.442 47 L N 4.702 125.820 121.223 -0.175 0.000 2.185 47 L HA 0.287 4.626 4.340 -0.000 0.000 0.198 47 L C -0.121 176.734 176.870 -0.025 0.000 1.079 47 L CA 0.240 54.989 54.840 -0.151 0.000 0.780 47 L CB 0.037 41.959 42.059 -0.227 0.000 0.955 47 L HN 0.394 nan 8.230 nan 0.000 0.462 48 V N -0.812 119.126 119.914 0.041 0.000 2.808 48 V HA 0.362 4.482 4.120 -0.000 0.000 0.308 48 V C -1.308 174.889 176.094 0.172 0.000 1.099 48 V CA -0.794 61.589 62.300 0.139 0.000 0.920 48 V CB 1.825 33.731 31.823 0.138 0.000 1.014 48 V HN 0.216 nan 8.190 nan 0.000 0.425 49 Y N 0.522 120.795 120.300 -0.045 0.000 2.634 49 Y HA 0.598 5.147 4.550 -0.000 0.000 0.340 49 Y C 0.236 176.113 175.900 -0.039 0.000 1.058 49 Y CA -2.190 55.858 58.100 -0.087 0.000 1.081 49 Y CB 0.847 39.287 38.460 -0.033 0.000 1.295 49 Y HN 0.704 nan 8.280 nan 0.000 0.487 50 N N 0.688 119.349 118.700 -0.065 0.000 2.740 50 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 50 N C 0.694 176.128 175.510 -0.128 0.000 1.062 50 N CA 0.381 53.345 53.050 -0.143 0.000 0.704 50 N CB -0.876 37.477 38.487 -0.224 0.000 0.968 50 N HN 1.336 nan 8.380 nan 0.000 0.547 51 A N -0.363 122.421 122.820 -0.060 0.000 2.070 51 A HA -0.369 3.951 4.320 -0.000 0.000 0.231 51 A C 1.171 178.822 177.584 0.111 0.000 0.501 51 A CA 2.245 54.342 52.037 0.100 0.000 1.119 51 A CB -1.225 17.900 19.000 0.209 0.000 1.430 51 A HN 0.705 nan 8.150 nan 0.000 0.706 52 K N -1.547 118.849 120.400 -0.006 0.000 2.609 52 K HA 0.368 4.688 4.320 -0.000 0.000 0.195 52 K C -0.436 176.111 176.600 -0.087 0.000 1.144 52 K CA 0.539 56.817 56.287 -0.015 0.000 1.084 52 K CB 0.437 32.934 32.500 -0.005 0.000 0.877 52 K HN 0.274 nan 8.250 nan 0.000 0.540 53 T N 2.798 117.225 114.554 -0.212 0.000 2.733 53 T HA 0.333 4.682 4.350 -0.000 0.000 0.294 53 T C 0.189 174.788 174.700 -0.169 0.000 0.956 53 T CA -0.588 61.330 62.100 -0.303 0.000 0.987 53 T CB 0.869 69.319 68.868 -0.696 0.000 0.920 53 T HN 0.141 nan 8.240 nan 0.000 0.470 54 L N 2.435 123.645 121.223 -0.022 0.000 2.473 54 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 54 L C 0.988 177.968 176.870 0.183 0.000 1.215 54 L CA -0.577 54.308 54.840 0.075 0.000 0.823 54 L CB 0.177 42.280 42.059 0.072 0.000 1.099 54 L HN 0.641 nan 8.230 nan 0.000 0.483 55 A N 1.494 124.420 122.820 0.176 0.000 2.256 55 A HA 0.364 4.684 4.320 -0.000 0.000 0.318 55 A C -0.253 177.391 177.584 0.100 0.000 1.103 55 A CA -0.537 51.606 52.037 0.177 0.000 0.860 55 A CB 0.767 19.814 19.000 0.077 0.000 1.182 55 A HN 0.667 nan 8.150 nan 0.000 0.501 56 E N 0.175 120.421 120.200 0.076 0.000 2.558 56 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 56 E C 1.168 177.795 176.600 0.045 0.000 0.968 56 E CA 1.694 58.128 56.400 0.056 0.000 0.939 56 E CB -0.143 29.580 29.700 0.039 0.000 0.921 56 E HN 1.627 nan 8.360 nan 0.000 0.477 57 G N 2.945 111.774 108.800 0.049 0.000 2.249 57 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.273 57 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.273 57 G C -0.148 174.785 174.900 0.056 0.000 1.036 57 G CA 0.263 45.392 45.100 0.048 0.000 0.824 57 G HN 0.446 nan 8.290 nan 0.000 0.504 58 V N 1.216 121.170 119.914 0.067 0.000 2.370 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 58 V C -1.170 175.014 176.094 0.150 0.000 1.023 58 V CA -1.600 60.751 62.300 0.084 0.000 0.857 58 V CB 1.589 33.437 31.823 0.041 0.000 0.985 58 V HN 0.200 nan 8.190 nan 0.000 0.443 59 P HA -0.031 nan 4.420 nan 0.000 0.268 59 P C 0.879 178.287 177.300 0.181 0.000 1.189 59 P CA 0.311 63.532 63.100 0.201 0.000 0.771 59 P CB 0.428 32.276 31.700 0.245 0.000 0.822 60 S N 2.000 117.745 115.700 0.074 0.000 2.481 60 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 60 S C 1.380 175.966 174.600 -0.023 0.000 0.996 60 S CA 0.355 58.576 58.200 0.036 0.000 0.942 60 S CB -0.589 62.616 63.200 0.009 0.000 0.768 60 S HN 0.563 nan 8.310 nan 0.000 0.520 61 R N -0.006 120.428 120.500 -0.109 0.000 2.328 61 R HA 0.150 4.490 4.340 -0.000 0.000 0.207 61 R C -0.633 175.429 176.300 -0.396 0.000 1.056 61 R CA 0.332 56.270 56.100 -0.271 0.000 1.016 61 R CB -0.564 29.512 30.300 -0.373 0.000 0.872 61 R HN 0.349 nan 8.270 nan 0.000 0.471 62 F N 1.952 121.860 119.950 -0.069 0.000 2.415 62 F HA 0.317 4.844 4.527 -0.000 0.000 0.348 62 F C 0.085 175.830 175.800 -0.092 0.000 1.119 62 F CA -0.626 57.318 58.000 -0.094 0.000 1.069 62 F CB 1.822 40.788 39.000 -0.056 0.000 1.124 62 F HN 0.023 nan 8.300 nan 0.000 0.472 63 S N 1.469 117.196 115.700 0.044 0.000 2.614 63 S HA 0.810 5.280 4.470 -0.000 0.000 0.275 63 S C -0.541 174.027 174.600 -0.053 0.000 1.161 63 S CA -0.916 57.280 58.200 -0.007 0.000 0.969 63 S CB 1.314 64.491 63.200 -0.038 0.000 1.059 63 S HN 0.866 nan 8.310 nan 0.000 0.482 64 G N 1.238 110.026 108.800 -0.020 0.000 2.441 64 G HA2 0.771 4.731 3.960 -0.000 0.000 0.334 64 G HA3 0.771 4.731 3.960 -0.000 0.000 0.334 64 G C -0.510 174.422 174.900 0.054 0.000 1.161 64 G CA -0.653 44.451 45.100 0.007 0.000 0.935 64 G HN 1.480 nan 8.290 nan 0.000 0.488 65 S N -1.300 114.465 115.700 0.108 0.000 2.625 65 S HA 0.931 5.401 4.470 -0.000 0.000 0.271 65 S C -0.212 174.463 174.600 0.125 0.000 1.161 65 S CA -0.168 58.078 58.200 0.077 0.000 0.820 65 S CB 1.602 64.810 63.200 0.012 0.000 1.137 65 S HN 2.566 nan 8.310 nan 0.000 0.470 66 G N -0.057 108.744 108.800 0.001 0.000 2.484 66 G HA2 0.465 4.425 3.960 -0.000 0.000 0.685 66 G HA3 0.465 4.425 3.960 -0.000 0.000 0.685 66 G C -0.704 173.981 174.900 -0.358 0.000 1.294 66 G CA -0.133 44.841 45.100 -0.209 0.000 0.879 66 G HN 2.316 nan 8.290 nan 0.000 0.646 67 S N -0.413 114.859 115.700 -0.715 0.000 2.543 67 S HA 0.966 5.436 4.470 -0.000 0.000 0.274 67 S C 0.840 175.078 174.600 -0.604 0.000 1.149 67 S CA 0.725 58.616 58.200 -0.516 0.000 0.866 67 S CB 1.447 64.531 63.200 -0.194 0.000 1.111 67 S HN 3.112 nan 8.310 nan 0.000 0.457 68 G N 2.057 110.632 108.800 -0.374 0.000 3.675 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.275 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.275 68 G C 0.821 175.593 174.900 -0.212 0.000 1.648 68 G CA 1.109 46.021 45.100 -0.313 0.000 1.093 68 G HN 2.221 nan 8.290 nan 0.000 0.617 69 T N -2.382 112.013 114.554 -0.264 0.000 2.975 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.261 69 T C 0.569 175.235 174.700 -0.057 0.000 0.984 69 T CA 0.905 62.972 62.100 -0.055 0.000 0.911 69 T CB 0.721 69.550 68.868 -0.065 0.000 1.127 69 T HN 0.544 nan 8.240 nan 0.000 0.514 70 Q N 0.991 120.573 119.800 -0.363 0.000 2.322 70 Q HA 0.647 4.987 4.340 -0.000 0.000 0.265 70 Q C -1.661 174.036 176.000 -0.505 0.000 0.985 70 Q CA -0.309 55.354 55.803 -0.232 0.000 0.849 70 Q CB 1.807 30.443 28.738 -0.169 0.000 1.274 70 Q HN 0.413 nan 8.270 nan 0.000 0.449 71 F N 0.016 120.009 119.950 0.071 0.000 2.613 71 F HA 0.531 5.058 4.527 -0.000 0.000 0.310 71 F C 0.005 175.965 175.800 0.268 0.000 1.085 71 F CA -0.788 57.300 58.000 0.148 0.000 0.945 71 F CB 2.170 41.262 39.000 0.155 0.000 1.298 71 F HN 0.410 nan 8.300 nan 0.000 0.455 72 S N 1.538 117.499 115.700 0.435 0.000 2.536 72 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 72 S C -1.961 172.616 174.600 -0.038 0.000 1.134 72 S CA -0.742 57.600 58.200 0.238 0.000 0.897 72 S CB 1.881 65.127 63.200 0.076 0.000 1.094 72 S HN 0.759 nan 8.310 nan 0.000 0.473 73 L N 2.198 123.109 121.223 -0.520 0.000 2.287 73 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 73 L C -0.395 176.198 176.870 -0.462 0.000 1.022 73 L CA -0.192 54.172 54.840 -0.794 0.000 0.814 73 L CB 1.216 42.233 42.059 -1.738 0.000 1.217 73 L HN 0.918 nan 8.230 nan 0.000 0.420 74 K N 5.773 125.998 120.400 -0.290 0.000 2.207 74 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 74 K C -1.451 175.000 176.600 -0.248 0.000 0.941 74 K CA -0.618 55.528 56.287 -0.234 0.000 0.825 74 K CB 1.205 33.608 32.500 -0.162 0.000 1.119 74 K HN 0.724 nan 8.250 nan 0.000 0.430 75 I N 3.747 124.139 120.570 -0.296 0.000 2.418 75 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 75 I C -0.453 175.460 176.117 -0.340 0.000 1.008 75 I CA -0.988 60.066 61.300 -0.411 0.000 1.104 75 I CB 1.716 39.431 38.000 -0.476 0.000 1.264 75 I HN 0.536 nan 8.210 nan 0.000 0.438 76 N N 3.911 122.406 118.700 -0.342 0.000 2.473 76 N HA 0.203 4.943 4.740 -0.000 0.000 0.291 76 N C -0.274 175.095 175.510 -0.236 0.000 1.083 76 N CA -0.169 52.737 53.050 -0.239 0.000 0.951 76 N CB 1.780 40.155 38.487 -0.187 0.000 1.164 76 N HN 0.542 nan 8.380 nan 0.000 0.480 77 S N 1.016 116.617 115.700 -0.165 0.000 3.275 77 S HA -0.191 4.278 4.470 -0.000 0.000 0.385 77 S C 0.120 174.626 174.600 -0.158 0.000 0.887 77 S CA -0.111 58.012 58.200 -0.128 0.000 1.346 77 S CB -0.952 62.188 63.200 -0.101 0.000 0.955 77 S HN 0.368 nan 8.310 nan 0.000 0.587 78 L N 2.325 123.448 121.223 -0.166 0.000 2.578 78 L HA 0.100 4.440 4.340 -0.000 0.000 0.279 78 L C 0.718 177.535 176.870 -0.088 0.000 1.227 78 L CA 1.290 56.008 54.840 -0.205 0.000 0.900 78 L CB 0.337 42.255 42.059 -0.236 0.000 1.144 78 L HN 0.537 nan 8.230 nan 0.000 0.496 79 Q N 6.523 126.272 119.800 -0.086 0.000 2.214 79 Q HA 0.354 4.694 4.340 -0.000 0.000 0.251 79 Q C -1.524 174.555 176.000 0.133 0.000 0.936 79 Q CA -1.858 53.958 55.803 0.022 0.000 0.894 79 Q CB 1.165 29.910 28.738 0.012 0.000 1.252 79 Q HN 0.303 nan 8.270 nan 0.000 0.448 80 P HA -0.213 nan 4.420 nan 0.000 0.219 80 P C 0.300 177.819 177.300 0.364 0.000 1.146 80 P CA 1.324 64.630 63.100 0.344 0.000 0.808 80 P CB 0.336 32.142 31.700 0.176 0.000 0.779 81 E N 0.067 120.394 120.200 0.212 0.000 2.418 81 E HA -0.132 4.217 4.350 -0.000 0.000 0.197 81 E C 0.630 177.345 176.600 0.192 0.000 1.026 81 E CA 0.737 57.247 56.400 0.184 0.000 0.862 81 E CB -0.807 28.971 29.700 0.130 0.000 0.799 81 E HN 0.240 nan 8.360 nan 0.000 0.518 82 D N 0.554 121.044 120.400 0.150 0.000 2.363 82 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 82 D C -0.295 176.047 176.300 0.070 0.000 1.020 82 D CA 0.220 54.299 54.000 0.132 0.000 0.892 82 D CB -0.339 40.468 40.800 0.013 0.000 0.900 82 D HN 0.131 nan 8.370 nan 0.000 0.531 83 F N 0.767 120.819 119.950 0.170 0.000 2.438 83 F HA 0.476 5.003 4.527 -0.000 0.000 0.356 83 F C 1.487 177.358 175.800 0.118 0.000 1.099 83 F CA 0.225 58.318 58.000 0.154 0.000 1.185 83 F CB 1.393 40.447 39.000 0.091 0.000 1.115 83 F HN -0.084 nan 8.300 nan 0.000 0.526 84 G N 1.100 110.057 108.800 0.261 0.000 2.399 84 G HA2 0.320 4.280 3.960 -0.000 0.000 0.256 84 G HA3 0.320 4.280 3.960 -0.000 0.000 0.256 84 G C -1.550 173.372 174.900 0.037 0.000 1.236 84 G CA -0.823 44.332 45.100 0.093 0.000 0.914 84 G HN 0.466 nan 8.290 nan 0.000 0.482 85 S N -0.628 114.982 115.700 -0.150 0.000 2.549 85 S HA 0.775 5.245 4.470 -0.000 0.000 0.297 85 S C -1.615 172.655 174.600 -0.549 0.000 1.115 85 S CA -0.217 57.838 58.200 -0.242 0.000 1.059 85 S CB 1.208 64.254 63.200 -0.255 0.000 1.046 85 S HN 0.412 nan 8.310 nan 0.000 0.506 86 Y N 1.115 121.195 120.300 -0.366 0.000 2.391 86 Y HA 0.550 5.100 4.550 -0.000 0.000 0.341 86 Y C -0.971 174.797 175.900 -0.220 0.000 0.965 86 Y CA -0.796 57.210 58.100 -0.156 0.000 1.067 86 Y CB 1.187 39.667 38.460 0.034 0.000 1.199 86 Y HN 0.560 nan 8.280 nan 0.000 0.450 87 Y N 1.528 122.141 120.300 0.522 0.000 2.425 87 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 87 Y C -0.021 176.088 175.900 0.348 0.000 0.969 87 Y CA -1.712 56.662 58.100 0.457 0.000 1.052 87 Y CB 1.472 40.229 38.460 0.496 0.000 1.215 87 Y HN 0.757 nan 8.280 nan 0.000 0.451 88 c N 1.795 120.459 118.600 0.105 0.000 2.365 88 c HA 0.858 5.428 4.570 -0.000 0.000 0.349 88 c C -0.594 173.307 174.090 -0.315 0.000 1.191 88 c CA -0.607 55.395 56.329 -0.546 0.000 2.114 88 c CB 1.175 42.918 42.510 -1.279 0.000 2.367 88 c HN 0.931 nan 8.230 nan 0.000 0.530 89 Q N 2.068 121.586 119.800 -0.471 0.000 2.268 89 Q HA 0.319 4.658 4.340 -0.000 0.000 0.266 89 Q C -0.929 174.778 176.000 -0.488 0.000 1.006 89 Q CA -0.231 55.244 55.803 -0.546 0.000 0.824 89 Q CB 1.332 29.523 28.738 -0.912 0.000 1.306 89 Q HN 1.056 nan 8.270 nan 0.000 0.424 90 H N 3.224 122.074 119.070 -0.367 0.000 2.683 90 H HA 0.173 4.729 4.556 -0.000 0.000 0.339 90 H C -0.947 174.194 175.328 -0.311 0.000 1.081 90 H CA 0.125 55.972 56.048 -0.336 0.000 1.432 90 H CB 0.679 30.320 29.762 -0.202 0.000 1.462 90 H HN 0.801 nan 8.280 nan 0.000 0.557 91 H N 3.256 122.047 119.070 -0.464 0.000 2.507 91 H HA 0.023 4.579 4.556 -0.000 0.000 0.281 91 H C -0.352 174.591 175.328 -0.641 0.000 1.160 91 H CA -0.382 55.117 56.048 -0.916 0.000 0.981 91 H CB 0.284 29.829 29.762 -0.362 0.000 1.665 91 H HN 0.593 nan 8.280 nan 0.000 0.554 92 Y N 0.789 120.895 120.300 -0.324 0.000 2.662 92 Y HA 0.346 4.896 4.550 -0.000 0.000 0.205 92 Y C 1.392 177.332 175.900 0.067 0.000 0.979 92 Y CA 0.164 58.229 58.100 -0.058 0.000 1.320 92 Y CB -0.101 38.468 38.460 0.181 0.000 1.075 92 Y HN 0.121 nan 8.280 nan 0.000 0.472 93 G N 1.495 110.407 108.800 0.188 0.000 2.320 93 G HA2 0.399 4.359 3.960 -0.000 0.000 0.300 93 G HA3 0.399 4.359 3.960 -0.000 0.000 0.300 93 G C -0.479 174.689 174.900 0.447 0.000 1.126 93 G CA -0.004 45.178 45.100 0.136 0.000 0.896 93 G HN 0.501 nan 8.290 nan 0.000 0.436 94 T N 1.860 116.648 114.554 0.390 0.000 2.937 94 T HA 0.321 4.671 4.350 -0.000 0.000 0.316 94 T C -2.093 172.706 174.700 0.165 0.000 1.079 94 T CA -0.809 61.419 62.100 0.214 0.000 1.131 94 T CB 0.864 69.661 68.868 -0.119 0.000 1.000 94 T HN 0.286 nan 8.240 nan 0.000 0.549 95 P HA 0.401 nan 4.420 nan 0.000 0.281 95 P C -0.615 176.860 177.300 0.292 0.000 1.249 95 P CA -0.845 62.289 63.100 0.057 0.000 0.810 95 P CB 0.300 32.008 31.700 0.014 0.000 1.008 96 F N 0.805 120.687 119.950 -0.114 0.000 2.467 96 F HA 0.338 4.865 4.527 -0.000 0.000 0.362 96 F C 1.243 176.924 175.800 -0.198 0.000 1.090 96 F CA -0.624 57.160 58.000 -0.359 0.000 1.202 96 F CB -0.361 38.434 39.000 -0.342 0.000 1.113 96 F HN 0.186 nan 8.300 nan 0.000 0.541 97 T N 0.183 114.726 114.554 -0.019 0.000 2.916 97 T HA 0.754 5.103 4.350 -0.000 0.000 0.292 97 T C -0.583 174.165 174.700 0.080 0.000 1.055 97 T CA -0.724 61.479 62.100 0.171 0.000 1.009 97 T CB 1.654 70.681 68.868 0.265 0.000 1.118 97 T HN 0.086 nan 8.240 nan 0.000 0.497 98 F N 0.276 120.233 119.950 0.012 0.000 2.410 98 F HA 0.721 5.247 4.527 -0.000 0.000 0.324 98 F C 1.369 177.195 175.800 0.043 0.000 1.093 98 F CA -0.376 57.623 58.000 -0.001 0.000 1.028 98 F CB 0.676 39.619 39.000 -0.095 0.000 1.309 98 F HN 0.976 nan 8.300 nan 0.000 0.499 99 G N -0.533 108.447 108.800 0.300 0.000 2.522 99 G HA2 0.363 4.323 3.960 -0.000 0.000 0.304 99 G HA3 0.363 4.323 3.960 -0.000 0.000 0.304 99 G C 0.353 175.426 174.900 0.289 0.000 1.210 99 G CA -0.518 44.718 45.100 0.227 0.000 0.960 99 G HN 0.587 nan 8.290 nan 0.000 0.497 100 S N -0.671 115.165 115.700 0.227 0.000 2.419 100 S HA 0.232 4.702 4.470 -0.000 0.000 0.235 100 S C 1.341 176.142 174.600 0.335 0.000 1.019 100 S CA 1.001 59.333 58.200 0.220 0.000 0.982 100 S CB -0.661 62.634 63.200 0.158 0.000 0.789 100 S HN 2.028 nan 8.310 nan 0.000 0.490 101 G N -0.116 108.914 108.800 0.383 0.000 2.619 101 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 101 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 101 G C -0.820 174.170 174.900 0.150 0.000 1.256 101 G CA -0.662 44.621 45.100 0.306 0.000 0.826 101 G HN 0.266 nan 8.290 nan 0.000 0.619 102 T N 0.978 115.562 114.554 0.050 0.000 2.937 102 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 102 T C -0.104 174.648 174.700 0.087 0.000 0.991 102 T CA -0.665 61.493 62.100 0.098 0.000 0.990 102 T CB 1.802 70.750 68.868 0.134 0.000 0.991 102 T HN 0.685 nan 8.240 nan 0.000 0.440 103 K N 3.508 123.964 120.400 0.093 0.000 2.248 103 K HA 0.535 4.855 4.320 -0.000 0.000 0.281 103 K C -0.920 175.766 176.600 0.144 0.000 1.054 103 K CA -0.661 55.692 56.287 0.110 0.000 0.903 103 K CB 0.747 33.305 32.500 0.096 0.000 1.077 103 K HN 0.511 nan 8.250 nan 0.000 0.474 104 L N 5.545 126.892 121.223 0.206 0.000 2.305 104 L HA 0.377 4.716 4.340 -0.000 0.000 0.284 104 L C -0.979 176.139 176.870 0.412 0.000 1.013 104 L CA -0.180 54.794 54.840 0.223 0.000 0.819 104 L CB 0.785 42.931 42.059 0.145 0.000 1.227 104 L HN 0.787 nan 8.230 nan 0.000 0.417 105 E N 4.130 124.581 120.200 0.419 0.000 2.383 105 E HA 0.334 4.683 4.350 -0.000 0.000 0.275 105 E C -0.903 175.798 176.600 0.170 0.000 0.918 105 E CA -0.983 55.637 56.400 0.368 0.000 0.764 105 E CB 2.642 32.422 29.700 0.132 0.000 1.252 105 E HN 0.441 nan 8.360 nan 0.000 0.449 106 I N 0.000 120.314 120.570 -0.427 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.058 61.300 -0.403 0.000 1.566 106 I CB 0.000 37.547 38.000 -0.755 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494