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 3mlf_1_C DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAXK TLKELRTDYG LTQKELGDLF KVSSRTIQNX EKDSTNIKDS DATA SEQUENCE LLSKYXSAFN VKYDDIFLGN EYENFVFTND KKKSIILAFK EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.570 175.510 0.101 0.000 1.280 -7 N CA 0.000 53.069 53.050 0.031 0.000 0.885 -7 N CB 0.000 38.506 38.487 0.032 0.000 1.341 -6 L N 4.817 126.088 121.223 0.080 0.000 2.156 -6 L HA 0.114 4.454 4.340 0.000 0.000 0.208 -6 L C 1.841 178.852 176.870 0.235 0.000 1.095 -6 L CA 1.663 56.593 54.840 0.150 0.000 0.770 -6 L CB -0.817 41.316 42.059 0.124 0.000 0.914 -6 L HN 0.730 nan 8.230 nan 0.000 0.439 -5 Y N -1.298 118.977 120.300 -0.042 0.000 2.242 -5 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 -5 Y C 2.210 178.150 175.900 0.066 0.000 1.137 -5 Y CA 1.822 59.829 58.100 -0.156 0.000 1.181 -5 Y CB -0.331 37.822 38.460 -0.511 0.000 0.989 -5 Y HN 0.251 nan 8.280 nan 0.000 0.527 -4 F N -0.032 119.914 119.950 -0.007 0.000 2.234 -4 F HA -0.111 4.416 4.527 0.000 0.000 0.296 -4 F C 2.341 178.123 175.800 -0.030 0.000 1.089 -4 F CA 0.904 58.879 58.000 -0.042 0.000 1.343 -4 F CB -0.099 38.916 39.000 0.025 0.000 1.040 -4 F HN -0.049 nan 8.300 nan 0.000 0.498 -3 Q N 0.169 120.149 119.800 0.299 0.000 2.488 -3 Q HA -0.038 4.302 4.340 0.000 0.000 0.211 -3 Q C 0.590 176.671 176.000 0.135 0.000 0.967 -3 Q CA 0.560 56.492 55.803 0.214 0.000 0.926 -3 Q CB -0.014 28.821 28.738 0.161 0.000 0.992 -3 Q HN 0.295 nan 8.270 nan 0.000 0.506 -2 S N -1.473 114.292 115.700 0.108 0.000 2.677 -2 S HA 0.306 4.776 4.470 0.000 0.000 0.304 -2 S C 0.299 174.898 174.600 -0.002 0.000 1.108 -2 S CA -0.614 57.644 58.200 0.096 0.000 0.944 -2 S CB 1.384 64.729 63.200 0.242 0.000 1.127 -2 S HN 0.091 nan 8.310 nan 0.000 0.511 -1 N N 0.467 119.163 118.700 -0.007 0.000 2.405 -1 N HA 0.332 5.072 4.740 0.000 0.000 0.175 -1 N C 0.747 176.235 175.510 -0.038 0.000 1.051 -1 N CA 0.487 53.508 53.050 -0.049 0.000 0.899 -1 N CB -0.004 38.458 38.487 -0.042 0.000 1.000 -1 N HN 0.742 nan 8.380 nan 0.000 0.451 3 T N -0.929 113.718 114.554 0.154 0.000 2.754 3 T HA 0.287 4.638 4.350 0.000 0.000 0.286 3 T C 1.508 176.198 174.700 -0.017 0.000 0.997 3 T CA -0.640 61.501 62.100 0.068 0.000 0.982 3 T CB 0.448 69.379 68.868 0.105 0.000 1.027 3 T HN 0.488 nan 8.240 nan 0.000 0.529 4 L N 0.187 121.362 121.223 -0.080 0.000 2.046 4 L HA -0.029 4.311 4.340 0.000 0.000 0.208 4 L C 3.044 179.914 176.870 0.000 0.000 1.077 4 L CA 1.659 56.393 54.840 -0.177 0.000 0.747 4 L CB -0.610 41.261 42.059 -0.314 0.000 0.896 4 L HN 0.832 nan 8.230 nan 0.000 0.432 5 K N 0.516 120.935 120.400 0.031 0.000 2.057 5 K HA -0.217 4.103 4.320 0.000 0.000 0.207 5 K C 1.925 178.536 176.600 0.019 0.000 1.049 5 K CA 1.546 57.863 56.287 0.050 0.000 0.931 5 K CB 0.031 32.563 32.500 0.054 0.000 0.714 5 K HN 0.321 nan 8.250 nan 0.000 0.440 6 E N 0.563 120.768 120.200 0.008 0.000 2.077 6 E HA -0.178 4.172 4.350 0.000 0.000 0.193 6 E C 2.095 178.650 176.600 -0.074 0.000 0.989 6 E CA 1.131 57.522 56.400 -0.015 0.000 0.800 6 E CB -0.057 29.654 29.700 0.019 0.000 0.746 6 E HN 0.309 nan 8.360 nan 0.000 0.452 7 L N 0.578 121.722 121.223 -0.132 0.000 2.079 7 L HA -0.215 4.125 4.340 0.000 0.000 0.210 7 L C 2.785 179.332 176.870 -0.539 0.000 1.081 7 L CA 1.235 55.833 54.840 -0.403 0.000 0.752 7 L CB -0.384 41.394 42.059 -0.467 0.000 0.896 7 L HN 0.102 nan 8.230 nan 0.000 0.433 8 R N 0.069 120.445 120.500 -0.207 0.000 2.075 8 R HA -0.128 4.212 4.340 0.000 0.000 0.226 8 R C 2.246 178.573 176.300 0.045 0.000 1.114 8 R CA 1.819 57.901 56.100 -0.029 0.000 0.972 8 R CB -0.193 30.155 30.300 0.079 0.000 0.869 8 R HN 0.444 nan 8.270 nan 0.000 0.437 9 T N -1.981 112.574 114.554 0.003 0.000 3.067 9 T HA 0.004 4.355 4.350 0.000 0.000 0.261 9 T C 1.046 175.721 174.700 -0.041 0.000 1.110 9 T CA 0.720 62.820 62.100 0.001 0.000 1.113 9 T CB -0.053 68.809 68.868 -0.010 0.000 0.917 9 T HN 0.107 nan 8.240 nan 0.000 0.499 10 D N 0.832 121.181 120.400 -0.086 0.000 2.311 10 D HA -0.055 4.586 4.640 0.000 0.000 0.212 10 D C 0.235 176.236 176.300 -0.498 0.000 0.972 10 D CA 1.058 54.892 54.000 -0.277 0.000 0.887 10 D CB -0.192 40.400 40.800 -0.347 0.000 0.915 10 D HN 0.633 nan 8.370 nan 0.000 0.497 11 Y N -1.316 118.996 120.300 0.020 0.000 2.707 11 Y HA 0.332 4.882 4.550 0.000 0.000 0.249 11 Y C 1.411 177.331 175.900 0.034 0.000 1.166 11 Y CA -0.392 57.741 58.100 0.054 0.000 1.184 11 Y CB 0.745 39.282 38.460 0.129 0.000 1.240 11 Y HN -0.109 nan 8.280 nan 0.000 0.547 12 G N 1.719 110.574 108.800 0.091 0.000 2.390 12 G HA2 -0.316 3.645 3.960 0.000 0.000 0.299 12 G HA3 -0.316 3.645 3.960 0.000 0.000 0.299 12 G C -0.201 174.743 174.900 0.074 0.000 1.002 12 G CA 0.168 45.303 45.100 0.059 0.000 0.979 12 G HN 0.335 nan 8.290 nan 0.000 0.513 13 L N 0.839 122.118 121.223 0.094 0.000 2.326 13 L HA 0.521 4.861 4.340 0.000 0.000 0.278 13 L C 1.566 178.457 176.870 0.034 0.000 1.092 13 L CA -0.169 54.706 54.840 0.059 0.000 0.810 13 L CB 1.208 43.304 42.059 0.062 0.000 1.153 13 L HN 0.427 nan 8.230 nan 0.000 0.439 14 T N -0.966 113.598 114.554 0.016 0.000 2.726 14 T HA 0.090 4.441 4.350 0.000 0.000 0.294 14 T C 0.764 175.469 174.700 0.008 0.000 1.013 14 T CA -0.401 61.707 62.100 0.013 0.000 0.996 14 T CB 0.699 69.572 68.868 0.008 0.000 1.016 14 T HN 0.648 nan 8.240 nan 0.000 0.529 15 Q N -0.204 119.606 119.800 0.017 0.000 2.297 15 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 15 Q C 2.230 178.234 176.000 0.006 0.000 0.962 15 Q CA 1.224 57.041 55.803 0.023 0.000 0.879 15 Q CB -0.138 28.624 28.738 0.039 0.000 0.947 15 Q HN 0.834 nan 8.270 nan 0.000 0.462 16 K N 1.396 121.796 120.400 0.001 0.000 2.076 16 K HA -0.122 4.198 4.320 0.000 0.000 0.204 16 K C 1.530 178.115 176.600 -0.026 0.000 1.051 16 K CA 1.269 57.553 56.287 -0.005 0.000 0.949 16 K CB 0.153 32.653 32.500 0.001 0.000 0.726 16 K HN 0.060 nan 8.250 nan 0.000 0.443 17 E N 0.268 120.448 120.200 -0.035 0.000 2.110 17 E HA -0.163 4.187 4.350 0.000 0.000 0.193 17 E C 1.867 178.395 176.600 -0.120 0.000 0.988 17 E CA 1.110 57.474 56.400 -0.059 0.000 0.804 17 E CB -0.047 29.626 29.700 -0.045 0.000 0.745 17 E HN 0.228 nan 8.360 nan 0.000 0.458 18 L N 0.165 121.298 121.223 -0.149 0.000 2.131 18 L HA 0.064 4.405 4.340 0.000 0.000 0.206 18 L C 2.127 178.823 176.870 -0.291 0.000 1.087 18 L CA 1.673 56.314 54.840 -0.332 0.000 0.767 18 L CB -0.615 41.263 42.059 -0.301 0.000 0.917 18 L HN 0.090 nan 8.230 nan 0.000 0.441 19 G N -0.950 107.792 108.800 -0.097 0.000 2.446 19 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 19 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 19 G C 1.273 176.175 174.900 0.004 0.000 1.168 19 G CA 0.905 46.005 45.100 -0.000 0.000 0.771 19 G HN 0.373 nan 8.290 nan 0.000 0.551 20 D N 0.095 120.478 120.400 -0.028 0.000 2.104 20 D HA -0.106 4.535 4.640 0.000 0.000 0.194 20 D C 2.390 178.678 176.300 -0.019 0.000 0.994 20 D CA 0.653 54.642 54.000 -0.017 0.000 0.830 20 D CB -0.416 40.368 40.800 -0.028 0.000 0.959 20 D HN 0.214 nan 8.370 nan 0.000 0.452 21 L N -0.242 120.926 121.223 -0.092 0.000 2.131 21 L HA -0.120 4.221 4.340 0.000 0.000 0.210 21 L C 1.370 178.326 176.870 0.143 0.000 1.092 21 L CA 1.493 56.276 54.840 -0.096 0.000 0.759 21 L CB -0.301 41.560 42.059 -0.330 0.000 0.903 21 L HN -0.073 nan 8.230 nan 0.000 0.435 22 F N -0.173 119.728 119.950 -0.081 0.000 2.664 22 F HA 0.253 4.781 4.527 0.000 0.000 0.303 22 F C 1.127 176.901 175.800 -0.045 0.000 1.092 22 F CA -0.721 57.228 58.000 -0.085 0.000 1.305 22 F CB -0.768 38.165 39.000 -0.112 0.000 1.054 22 F HN -0.029 nan 8.300 nan 0.000 0.565 23 K N 0.267 120.754 120.400 0.144 0.000 3.150 23 K HA -0.140 4.180 4.320 0.000 0.000 0.267 23 K C -0.915 175.731 176.600 0.077 0.000 1.028 23 K CA 0.240 56.574 56.287 0.079 0.000 0.753 23 K CB -1.257 31.274 32.500 0.051 0.000 1.288 23 K HN 0.083 nan 8.250 nan 0.000 0.473 24 V N 0.200 120.170 119.914 0.092 0.000 3.087 24 V HA 0.471 4.591 4.120 0.000 0.000 0.306 24 V C -0.202 175.936 176.094 0.073 0.000 1.187 24 V CA -0.303 62.051 62.300 0.090 0.000 0.999 24 V CB 2.232 34.136 31.823 0.135 0.000 1.049 24 V HN 0.380 nan 8.190 nan 0.000 0.431 25 S N 2.762 118.499 115.700 0.062 0.000 2.584 25 S HA 0.154 4.625 4.470 0.000 0.000 0.270 25 S C 1.329 175.962 174.600 0.056 0.000 1.346 25 S CA 0.596 58.825 58.200 0.050 0.000 1.018 25 S CB 1.296 64.521 63.200 0.042 0.000 0.899 25 S HN 0.757 nan 8.310 nan 0.000 0.542 26 S N 1.177 116.902 115.700 0.042 0.000 2.368 26 S HA -0.196 4.275 4.470 0.000 0.000 0.226 26 S C 2.039 176.671 174.600 0.053 0.000 1.044 26 S CA 1.798 60.024 58.200 0.043 0.000 1.062 26 S CB -0.704 62.514 63.200 0.031 0.000 0.931 26 S HN 0.818 nan 8.310 nan 0.000 0.440 27 R N 1.101 121.629 120.500 0.047 0.000 2.117 27 R HA -0.071 4.269 4.340 0.000 0.000 0.243 27 R C 2.162 178.499 176.300 0.060 0.000 1.143 27 R CA 2.289 58.417 56.100 0.047 0.000 0.968 27 R CB -1.359 28.964 30.300 0.038 0.000 0.863 27 R HN 0.346 nan 8.270 nan 0.000 0.444 28 T N 1.231 115.827 114.554 0.070 0.000 2.746 28 T HA -0.038 4.312 4.350 0.000 0.000 0.267 28 T C 1.678 176.448 174.700 0.117 0.000 1.039 28 T CA 1.353 63.506 62.100 0.088 0.000 1.142 28 T CB -0.110 68.813 68.868 0.092 0.000 0.866 28 T HN 0.088 nan 8.240 nan 0.000 0.444 29 I N 1.500 122.147 120.570 0.129 0.000 2.179 29 I HA -0.184 3.986 4.170 0.000 0.000 0.242 29 I C 2.560 178.755 176.117 0.129 0.000 1.088 29 I CA 1.526 62.924 61.300 0.164 0.000 1.357 29 I CB -1.213 36.874 38.000 0.146 0.000 1.051 29 I HN 0.398 nan 8.210 nan 0.000 0.409 30 Q N 0.588 120.443 119.800 0.092 0.000 2.045 30 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 30 Q C 0.919 176.963 176.000 0.072 0.000 0.991 30 Q CA 1.056 56.902 55.803 0.073 0.000 0.851 30 Q CB -0.211 28.559 28.738 0.055 0.000 0.911 30 Q HN 0.534 nan 8.270 nan 0.000 0.418 34 K N 0.711 121.151 120.400 0.067 0.000 2.002 34 K HA -0.089 4.232 4.320 0.000 0.000 0.209 34 K C 0.176 176.821 176.600 0.075 0.000 1.048 34 K CA 1.601 57.929 56.287 0.068 0.000 0.930 34 K CB 0.150 32.684 32.500 0.056 0.000 0.714 34 K HN -0.080 nan 8.250 nan 0.000 0.438 35 D N -1.286 119.151 120.400 0.061 0.000 2.478 35 D HA 0.105 4.745 4.640 0.000 0.000 0.240 35 D C -0.706 175.612 176.300 0.031 0.000 1.364 35 D CA -0.284 53.748 54.000 0.054 0.000 0.987 35 D CB 1.415 42.246 40.800 0.052 0.000 1.328 35 D HN -0.025 nan 8.370 nan 0.000 0.584 36 S N 1.150 116.854 115.700 0.007 0.000 2.540 36 S HA 0.027 4.497 4.470 0.000 0.000 0.218 36 S C 1.641 176.219 174.600 -0.036 0.000 0.977 36 S CA -0.222 57.963 58.200 -0.024 0.000 0.918 36 S CB 0.206 63.362 63.200 -0.073 0.000 0.806 36 S HN 0.473 nan 8.310 nan 0.000 0.496 37 T N 3.405 117.944 114.554 -0.025 0.000 2.751 37 T HA -0.176 4.174 4.350 0.000 0.000 0.268 37 T C 0.928 175.618 174.700 -0.015 0.000 1.045 37 T CA 1.945 64.028 62.100 -0.029 0.000 1.142 37 T CB -0.464 68.400 68.868 -0.006 0.000 0.851 37 T HN 0.641 nan 8.240 nan 0.000 0.474 38 N N -0.220 118.479 118.700 -0.001 0.000 2.282 38 N HA 0.351 5.091 4.740 0.000 0.000 0.240 38 N C -0.170 175.349 175.510 0.013 0.000 1.182 38 N CA -0.254 52.800 53.050 0.007 0.000 0.874 38 N CB 0.451 38.945 38.487 0.011 0.000 1.126 38 N HN 0.369 nan 8.380 nan 0.000 0.516 39 I N 1.708 122.285 120.570 0.011 0.000 2.845 39 I HA -0.127 4.044 4.170 0.000 0.000 0.296 39 I C -0.111 176.023 176.117 0.029 0.000 1.216 39 I CA 0.281 61.595 61.300 0.024 0.000 1.438 39 I CB 0.427 38.435 38.000 0.012 0.000 1.342 39 I HN 0.031 nan 8.210 nan 0.000 0.577 40 K N 5.775 126.196 120.400 0.035 0.000 2.249 40 K HA 0.045 4.365 4.320 0.000 0.000 0.280 40 K C 0.603 177.220 176.600 0.028 0.000 1.033 40 K CA -0.182 56.120 56.287 0.025 0.000 0.946 40 K CB 0.868 33.381 32.500 0.022 0.000 1.005 40 K HN 0.616 nan 8.250 nan 0.000 0.469 41 D N 1.355 121.765 120.400 0.017 0.000 2.190 41 D HA -0.189 4.451 4.640 0.000 0.000 0.200 41 D C 1.416 177.718 176.300 0.002 0.000 0.992 41 D CA 1.950 55.959 54.000 0.015 0.000 0.854 41 D CB 0.246 41.041 40.800 -0.007 0.000 0.936 41 D HN 0.544 nan 8.370 nan 0.000 0.462 42 S N -0.829 114.865 115.700 -0.010 0.000 2.423 42 S HA -0.126 4.345 4.470 0.000 0.000 0.231 42 S C 1.859 176.423 174.600 -0.060 0.000 1.014 42 S CA 0.456 58.636 58.200 -0.034 0.000 0.965 42 S CB -0.303 62.879 63.200 -0.029 0.000 0.785 42 S HN 0.287 nan 8.310 nan 0.000 0.495 43 L N 1.113 122.326 121.223 -0.016 0.000 2.127 43 L HA 0.349 4.689 4.340 0.000 0.000 0.203 43 L C 2.235 179.138 176.870 0.054 0.000 1.080 43 L CA 1.175 56.010 54.840 -0.008 0.000 0.768 43 L CB -0.690 41.430 42.059 0.102 0.000 0.924 43 L HN 0.318 nan 8.230 nan 0.000 0.444 44 L N -0.666 120.617 121.223 0.100 0.000 2.081 44 L HA -0.242 4.098 4.340 0.000 0.000 0.212 44 L C 2.525 179.469 176.870 0.124 0.000 1.080 44 L CA 1.850 56.778 54.840 0.147 0.000 0.754 44 L CB -0.313 41.814 42.059 0.114 0.000 0.893 44 L HN 0.600 nan 8.230 nan 0.000 0.433 45 S N -1.545 114.169 115.700 0.022 0.000 2.496 45 S HA -0.100 4.370 4.470 0.000 0.000 0.224 45 S C 1.793 176.335 174.600 -0.098 0.000 0.996 45 S CA 0.234 58.431 58.200 -0.005 0.000 0.927 45 S CB -0.004 63.184 63.200 -0.021 0.000 0.774 45 S HN 0.387 nan 8.310 nan 0.000 0.524 46 K N -0.148 120.090 120.400 -0.271 0.000 2.062 46 K HA 0.082 4.402 4.320 0.000 0.000 0.205 46 K C 0.332 176.619 176.600 -0.520 0.000 1.051 46 K CA 0.622 56.539 56.287 -0.618 0.000 0.941 46 K CB -0.271 31.442 32.500 -1.310 0.000 0.719 46 K HN 0.398 nan 8.250 nan 0.000 0.440 50 A N 0.569 123.256 122.820 -0.222 0.000 1.972 50 A HA 0.217 4.537 4.320 0.000 0.000 0.219 50 A C 1.136 178.345 177.584 -0.625 0.000 1.169 50 A CA 1.592 53.335 52.037 -0.490 0.000 0.635 50 A CB -0.647 17.931 19.000 -0.703 0.000 0.810 50 A HN 0.579 nan 8.150 nan 0.000 0.446 51 F N -1.172 118.817 119.950 0.065 0.000 2.639 51 F HA 0.262 4.789 4.527 0.000 0.000 0.302 51 F C 0.752 176.603 175.800 0.084 0.000 1.097 51 F CA -0.560 57.475 58.000 0.059 0.000 1.294 51 F CB -0.753 38.342 39.000 0.160 0.000 1.027 51 F HN 0.266 nan 8.300 nan 0.000 0.550 52 N N 1.469 120.263 118.700 0.157 0.000 2.699 52 N HA -0.190 4.551 4.740 0.000 0.000 0.256 52 N C -0.842 174.764 175.510 0.160 0.000 0.993 52 N CA 0.771 53.896 53.050 0.126 0.000 0.759 52 N CB -0.805 37.738 38.487 0.093 0.000 0.906 52 N HN 0.210 nan 8.380 nan 0.000 0.541 53 V N -2.341 117.685 119.914 0.188 0.000 2.815 53 V HA 0.628 4.748 4.120 0.000 0.000 0.314 53 V C 0.604 176.773 176.094 0.125 0.000 1.064 53 V CA -1.177 61.217 62.300 0.158 0.000 0.952 53 V CB 1.984 33.913 31.823 0.177 0.000 1.020 53 V HN 0.146 nan 8.190 nan 0.000 0.439 54 K N 1.151 121.609 120.400 0.097 0.000 2.098 54 K HA 0.298 4.619 4.320 0.000 0.000 0.257 54 K C 0.541 177.200 176.600 0.099 0.000 0.999 54 K CA -0.383 55.964 56.287 0.100 0.000 0.924 54 K CB 0.896 33.447 32.500 0.084 0.000 1.028 54 K HN 0.824 nan 8.250 nan 0.000 0.466 55 Y N 2.072 122.381 120.300 0.015 0.000 2.062 55 Y HA -0.360 4.190 4.550 0.000 0.000 0.276 55 Y C 1.365 177.252 175.900 -0.023 0.000 1.189 55 Y CA 2.190 60.286 58.100 -0.007 0.000 1.130 55 Y CB -0.026 38.423 38.460 -0.018 0.000 0.959 55 Y HN 0.675 nan 8.280 nan 0.000 0.499 56 D N -0.178 120.223 120.400 0.001 0.000 2.310 56 D HA -0.137 4.503 4.640 0.000 0.000 0.212 56 D C 1.475 177.711 176.300 -0.107 0.000 0.965 56 D CA 1.313 55.264 54.000 -0.082 0.000 0.879 56 D CB -0.323 40.493 40.800 0.026 0.000 0.921 56 D HN 0.501 nan 8.370 nan 0.000 0.510 57 D N -0.048 120.316 120.400 -0.060 0.000 2.317 57 D HA 0.028 4.668 4.640 0.000 0.000 0.211 57 D C 0.801 177.070 176.300 -0.051 0.000 0.966 57 D CA 0.265 54.252 54.000 -0.021 0.000 0.876 57 D CB 0.598 41.418 40.800 0.034 0.000 0.927 57 D HN 0.290 nan 8.370 nan 0.000 0.519 58 I N 0.748 121.224 120.570 -0.158 0.000 2.353 58 I HA 0.156 4.327 4.170 0.000 0.000 0.293 58 I C -0.177 175.774 176.117 -0.276 0.000 0.992 58 I CA -0.958 60.233 61.300 -0.180 0.000 1.268 58 I CB 1.184 39.052 38.000 -0.219 0.000 1.387 58 I HN -0.243 nan 8.210 nan 0.000 0.478 59 F N 7.479 127.192 119.950 -0.394 0.000 2.420 59 F HA 0.425 4.952 4.527 0.000 0.000 0.352 59 F C -0.889 174.675 175.800 -0.394 0.000 1.108 59 F CA -0.348 57.321 58.000 -0.553 0.000 1.162 59 F CB 0.547 38.922 39.000 -1.041 0.000 1.118 59 F HN 0.163 nan 8.300 nan 0.000 0.510 60 L N 5.376 125.972 121.223 -1.045 0.000 2.346 60 L HA 0.892 5.233 4.340 0.000 0.000 0.274 60 L C 0.207 176.612 176.870 -0.774 0.000 1.007 60 L CA -0.640 53.808 54.840 -0.652 0.000 0.818 60 L CB 0.951 42.745 42.059 -0.443 0.000 1.284 60 L HN 0.846 nan 8.230 nan 0.000 0.424 61 G N 1.988 110.607 108.800 -0.302 0.000 2.333 61 G HA2 0.191 4.151 3.960 0.000 0.000 0.288 61 G HA3 0.191 4.151 3.960 0.000 0.000 0.288 61 G C -1.233 173.700 174.900 0.055 0.000 1.286 61 G CA -0.548 44.482 45.100 -0.117 0.000 0.865 61 G HN 0.730 nan 8.290 nan 0.000 0.506 62 N N -0.446 118.321 118.700 0.112 0.000 2.418 62 N HA 0.321 5.061 4.740 0.000 0.000 0.283 62 N C 0.992 176.608 175.510 0.177 0.000 1.267 62 N CA 0.200 53.327 53.050 0.127 0.000 0.975 62 N CB 0.890 39.449 38.487 0.119 0.000 1.167 62 N HN 0.719 nan 8.380 nan 0.000 0.581 63 E N -1.774 118.523 120.200 0.162 0.000 2.153 63 E HA -0.245 4.106 4.350 0.000 0.000 0.194 63 E C 0.990 177.738 176.600 0.247 0.000 0.988 63 E CA 0.867 57.368 56.400 0.169 0.000 0.811 63 E CB -0.145 29.626 29.700 0.118 0.000 0.746 63 E HN 0.642 nan 8.360 nan 0.000 0.466 64 Y N 1.159 121.543 120.300 0.140 0.000 2.231 64 Y HA -0.014 4.537 4.550 0.000 0.000 0.294 64 Y C 1.799 177.843 175.900 0.240 0.000 1.120 64 Y CA 1.539 59.753 58.100 0.190 0.000 1.141 64 Y CB -0.032 38.511 38.460 0.140 0.000 1.022 64 Y HN -0.009 nan 8.280 nan 0.000 0.523 65 E N 0.158 120.480 120.200 0.204 0.000 2.114 65 E HA -0.288 4.062 4.350 0.000 0.000 0.199 65 E C 1.980 178.662 176.600 0.137 0.000 1.008 65 E CA 1.523 58.039 56.400 0.193 0.000 0.810 65 E CB -0.219 29.692 29.700 0.352 0.000 0.739 65 E HN 0.511 nan 8.360 nan 0.000 0.456 66 N N -0.099 118.720 118.700 0.198 0.000 2.084 66 N HA -0.160 4.580 4.740 0.000 0.000 0.190 66 N C 1.740 177.282 175.510 0.053 0.000 1.030 66 N CA 0.927 54.041 53.050 0.106 0.000 0.849 66 N CB -0.265 38.325 38.487 0.172 0.000 1.012 66 N HN 0.111 nan 8.380 nan 0.000 0.423 67 F N 2.125 122.024 119.950 -0.085 0.000 2.134 67 F HA -0.109 4.419 4.527 0.000 0.000 0.299 67 F C 2.209 177.885 175.800 -0.205 0.000 1.097 67 F CA 0.881 58.808 58.000 -0.121 0.000 1.264 67 F CB -0.492 38.456 39.000 -0.087 0.000 1.001 67 F HN -0.245 nan 8.300 nan 0.000 0.479 68 V N 0.140 119.797 119.914 -0.428 0.000 2.427 68 V HA -0.268 3.852 4.120 0.000 0.000 0.248 68 V C 2.198 178.083 176.094 -0.347 0.000 1.051 68 V CA 1.938 63.945 62.300 -0.488 0.000 1.048 68 V CB -1.018 30.562 31.823 -0.405 0.000 0.666 68 V HN 0.477 nan 8.190 nan 0.000 0.456 69 F N 1.270 120.952 119.950 -0.446 0.000 2.098 69 F HA -0.156 4.372 4.527 0.000 0.000 0.294 69 F C 2.441 178.030 175.800 -0.352 0.000 1.107 69 F CA 2.236 59.952 58.000 -0.473 0.000 1.234 69 F CB -0.663 37.684 39.000 -1.088 0.000 1.002 69 F HN 0.068 nan 8.300 nan 0.000 0.472 70 T N 0.586 114.937 114.554 -0.338 0.000 2.635 70 T HA -0.275 4.076 4.350 0.000 0.000 0.267 70 T C 1.701 176.137 174.700 -0.439 0.000 1.040 70 T CA 1.925 63.815 62.100 -0.351 0.000 1.156 70 T CB -0.663 68.111 68.868 -0.156 0.000 0.863 70 T HN 0.301 nan 8.240 nan 0.000 0.430 71 N N 1.024 119.434 118.700 -0.483 0.000 2.061 71 N HA -0.134 4.606 4.740 0.000 0.000 0.193 71 N C 1.467 176.750 175.510 -0.380 0.000 1.030 71 N CA 1.517 54.288 53.050 -0.464 0.000 0.856 71 N CB -0.341 37.759 38.487 -0.646 0.000 1.023 71 N HN 0.220 nan 8.380 nan 0.000 0.424 72 D N -0.170 120.004 120.400 -0.377 0.000 2.178 72 D HA -0.101 4.540 4.640 0.000 0.000 0.202 72 D C 1.719 177.822 176.300 -0.329 0.000 0.974 72 D CA 0.677 54.514 54.000 -0.272 0.000 0.841 72 D CB -0.102 40.593 40.800 -0.175 0.000 0.953 72 D HN 0.355 nan 8.370 nan 0.000 0.478 73 K N 0.767 120.801 120.400 -0.610 0.000 1.991 73 K HA -0.191 4.130 4.320 0.000 0.000 0.212 73 K C 2.011 178.230 176.600 -0.635 0.000 1.049 73 K CA 1.393 57.038 56.287 -1.070 0.000 0.932 73 K CB 0.002 31.793 32.500 -1.182 0.000 0.717 73 K HN -0.031 nan 8.250 nan 0.000 0.441 74 K N 0.969 121.093 120.400 -0.460 0.000 2.103 74 K HA -0.181 4.139 4.320 0.000 0.000 0.207 74 K C 1.669 178.135 176.600 -0.224 0.000 1.048 74 K CA 1.637 57.740 56.287 -0.307 0.000 0.930 74 K CB 0.063 32.414 32.500 -0.248 0.000 0.716 74 K HN 0.059 nan 8.250 nan 0.000 0.444 75 K N 0.291 120.565 120.400 -0.210 0.000 2.103 75 K HA -0.023 4.297 4.320 0.000 0.000 0.204 75 K C 2.238 178.788 176.600 -0.083 0.000 1.052 75 K CA 1.241 57.451 56.287 -0.129 0.000 0.945 75 K CB 0.020 32.450 32.500 -0.116 0.000 0.722 75 K HN 0.097 nan 8.250 nan 0.000 0.443 76 S N 1.641 117.287 115.700 -0.090 0.000 2.359 76 S HA -0.159 4.311 4.470 0.000 0.000 0.222 76 S C 1.960 176.558 174.600 -0.004 0.000 1.038 76 S CA 1.143 59.345 58.200 0.003 0.000 1.051 76 S CB -0.224 63.003 63.200 0.046 0.000 0.944 76 S HN 0.130 nan 8.310 nan 0.000 0.433 77 I N 1.757 122.275 120.570 -0.086 0.000 2.151 77 I HA -0.184 3.987 4.170 0.000 0.000 0.243 77 I C 2.170 178.294 176.117 0.012 0.000 1.080 77 I CA 1.320 62.589 61.300 -0.051 0.000 1.339 77 I CB -1.289 36.636 38.000 -0.124 0.000 1.039 77 I HN 0.284 nan 8.210 nan 0.000 0.409 78 I N -0.716 119.845 120.570 -0.015 0.000 2.315 78 I HA -0.272 3.898 4.170 0.000 0.000 0.248 78 I C 2.365 178.530 176.117 0.080 0.000 1.117 78 I CA 0.611 61.928 61.300 0.028 0.000 1.404 78 I CB -0.233 37.756 38.000 -0.018 0.000 1.071 78 I HN 0.160 nan 8.210 nan 0.000 0.419 79 L N 0.963 122.211 121.223 0.042 0.000 1.976 79 L HA -0.161 4.179 4.340 0.000 0.000 0.209 79 L C 2.768 179.674 176.870 0.060 0.000 1.071 79 L CA 2.281 57.145 54.840 0.040 0.000 0.746 79 L CB -1.509 40.561 42.059 0.019 0.000 0.890 79 L HN 0.216 nan 8.230 nan 0.000 0.432 80 A N -1.105 121.764 122.820 0.082 0.000 1.892 80 A HA -0.323 3.997 4.320 0.000 0.000 0.218 80 A C 2.312 179.950 177.584 0.090 0.000 1.188 80 A CA 2.080 54.170 52.037 0.089 0.000 0.631 80 A CB -1.159 17.907 19.000 0.109 0.000 0.822 80 A HN 0.413 nan 8.150 nan 0.000 0.447 81 F N 1.056 121.002 119.950 -0.006 0.000 2.065 81 F HA -0.213 4.315 4.527 0.000 0.000 0.298 81 F C 2.240 178.034 175.800 -0.009 0.000 1.112 81 F CA 2.322 60.315 58.000 -0.010 0.000 1.212 81 F CB -0.090 38.898 39.000 -0.020 0.000 0.975 81 F HN 0.112 nan 8.300 nan 0.000 0.476 82 K N 0.147 120.555 120.400 0.014 0.000 2.209 82 K HA -0.204 4.116 4.320 0.000 0.000 0.204 82 K C 1.907 178.429 176.600 -0.129 0.000 1.048 82 K CA 1.526 57.767 56.287 -0.076 0.000 0.940 82 K CB -0.459 32.051 32.500 0.016 0.000 0.729 82 K HN 0.426 nan 8.250 nan 0.000 0.451 83 E N 1.380 121.522 120.200 -0.097 0.000 2.051 83 E HA -0.106 4.245 4.350 0.000 0.000 0.192 83 E C 0.348 176.873 176.600 -0.125 0.000 0.991 83 E CA 1.305 57.655 56.400 -0.082 0.000 0.799 83 E CB 0.174 29.849 29.700 -0.041 0.000 0.748 83 E HN 0.281 nan 8.360 nan 0.000 0.449 84 K N 0.000 120.284 120.400 -0.193 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 84 K CB 0.000 32.359 32.500 -0.236 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543