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 3a2e_1_D DATA FIRST_RESID 1 DATA SEQUENCE ANTAFVSSAc NTQKIPSGSP FNRNLRAMLA DLRQNTAFSG YDYKTSRAGS DATA SEQUENCE GGAPTAYGRA TcKQSISQSD cTAcLSNLVN RIFSIcNNAI GARVQLVDcF DATA SEQUENCE IQYEQRSF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 N N 1.485 120.200 118.700 0.025 0.000 2.414 2 N HA 0.387 5.127 4.740 0.000 0.000 0.256 2 N C 0.596 176.124 175.510 0.031 0.000 1.029 2 N CA 0.694 53.760 53.050 0.026 0.000 0.948 2 N CB 1.083 39.584 38.487 0.023 0.000 1.102 2 N HN 0.825 nan 8.380 nan 0.000 0.496 3 T N 0.489 115.065 114.554 0.037 0.000 3.269 3 T HA 0.454 4.804 4.350 0.000 0.000 0.269 3 T C 0.369 175.110 174.700 0.068 0.000 0.993 3 T CA -0.698 61.430 62.100 0.047 0.000 0.909 3 T CB -0.235 68.660 68.868 0.044 0.000 1.115 3 T HN 0.427 nan 8.240 nan 0.000 0.543 4 A N 1.686 124.543 122.820 0.062 0.000 2.404 4 A HA 0.528 4.849 4.320 0.000 0.000 0.273 4 A C -0.045 177.603 177.584 0.107 0.000 1.144 4 A CA -0.655 51.434 52.037 0.086 0.000 0.806 4 A CB -0.484 18.552 19.000 0.060 0.000 1.080 4 A HN 0.665 nan 8.150 nan 0.000 0.509 5 F N 3.689 123.645 119.950 0.010 0.000 2.623 5 F HA 0.193 4.720 4.527 0.000 0.000 0.383 5 F C 0.846 176.655 175.800 0.015 0.000 1.077 5 F CA 0.739 58.744 58.000 0.010 0.000 1.268 5 F CB 0.666 39.668 39.000 0.003 0.000 1.053 5 F HN 0.275 nan 8.300 nan 0.000 0.571 6 V N 3.180 122.620 119.914 -0.790 0.000 2.996 6 V HA 0.184 4.304 4.120 0.000 0.000 0.235 6 V C 0.203 175.843 176.094 -0.756 0.000 1.205 6 V CA 1.015 62.990 62.300 -0.542 0.000 1.225 6 V CB 0.306 31.968 31.823 -0.270 0.000 0.995 6 V HN 0.887 nan 8.190 nan 0.000 0.484 7 S N -0.221 114.858 115.700 -1.034 0.000 2.587 7 S HA 0.722 5.192 4.470 0.000 0.000 0.269 7 S C -0.886 173.520 174.600 -0.322 0.000 1.154 7 S CA 0.069 57.937 58.200 -0.554 0.000 0.824 7 S CB 2.193 65.276 63.200 -0.195 0.000 1.118 7 S HN 0.763 nan 8.310 nan 0.000 0.462 8 S N -0.020 115.709 115.700 0.048 0.000 2.550 8 S HA 0.921 5.391 4.470 0.000 0.000 0.270 8 S C -0.940 173.694 174.600 0.057 0.000 1.145 8 S CA -0.562 57.711 58.200 0.122 0.000 0.852 8 S CB 1.232 64.622 63.200 0.316 0.000 1.119 8 S HN 2.188 nan 8.310 nan 0.000 0.465 9 A N 0.731 123.549 122.820 -0.003 0.000 2.437 9 A HA 0.731 5.051 4.320 0.000 0.000 0.293 9 A C -0.862 176.674 177.584 -0.079 0.000 1.038 9 A CA -0.697 51.324 52.037 -0.027 0.000 0.708 9 A CB 0.724 19.706 19.000 -0.030 0.000 1.251 9 A HN 1.133 nan 8.150 nan 0.000 0.409 10 c N 2.044 120.608 118.600 -0.060 0.000 2.441 10 c HA 0.499 5.069 4.570 0.000 0.000 0.318 10 c C 0.431 174.488 174.090 -0.056 0.000 1.222 10 c CA -1.062 55.219 56.329 -0.080 0.000 1.474 10 c CB 1.310 43.793 42.510 -0.045 0.000 2.125 10 c HN 0.936 nan 8.230 nan 0.000 0.479 11 N N 1.483 120.144 118.700 -0.066 0.000 2.353 11 N HA -0.041 4.699 4.740 0.000 0.000 0.248 11 N C 1.410 176.915 175.510 -0.009 0.000 1.240 11 N CA 0.705 53.734 53.050 -0.035 0.000 0.862 11 N CB 1.132 39.603 38.487 -0.027 0.000 1.086 11 N HN 0.911 nan 8.380 nan 0.000 0.453 12 T N 0.177 114.727 114.554 -0.006 0.000 3.072 12 T HA -0.115 4.235 4.350 0.000 0.000 0.266 12 T C 0.794 175.500 174.700 0.011 0.000 1.127 12 T CA 0.732 62.834 62.100 0.002 0.000 1.107 12 T CB 0.110 68.977 68.868 -0.001 0.000 0.910 12 T HN 0.595 nan 8.240 nan 0.000 0.513 13 Q N 1.114 120.920 119.800 0.011 0.000 2.278 13 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 13 Q C -0.834 175.190 176.000 0.040 0.000 0.928 13 Q CA -0.884 54.928 55.803 0.016 0.000 0.932 13 Q CB 0.667 29.405 28.738 0.000 0.000 1.221 13 Q HN 0.075 nan 8.270 nan 0.000 0.434 14 K N 3.413 123.841 120.400 0.047 0.000 2.123 14 K HA 0.431 4.751 4.320 0.000 0.000 0.248 14 K C -0.280 176.368 176.600 0.081 0.000 0.969 14 K CA -0.754 55.580 56.287 0.080 0.000 0.882 14 K CB 1.039 33.581 32.500 0.070 0.000 1.080 14 K HN 0.700 nan 8.250 nan 0.000 0.441 15 I N 3.680 124.328 120.570 0.130 0.000 2.505 15 I HA 0.042 4.212 4.170 0.000 0.000 0.287 15 I C -1.788 174.378 176.117 0.082 0.000 1.104 15 I CA -1.701 59.682 61.300 0.137 0.000 1.387 15 I CB 0.224 38.364 38.000 0.233 0.000 1.404 15 I HN 0.153 nan 8.210 nan 0.000 0.528 16 P HA -0.080 nan 4.420 nan 0.000 0.263 16 P C -0.124 177.194 177.300 0.031 0.000 1.175 16 P CA 0.102 63.224 63.100 0.036 0.000 0.761 16 P CB 0.427 32.145 31.700 0.029 0.000 0.794 17 S N 2.723 118.433 115.700 0.017 0.000 2.546 17 S HA 0.300 4.770 4.470 0.000 0.000 0.290 17 S C 1.477 176.077 174.600 0.001 0.000 1.262 17 S CA 0.844 59.045 58.200 0.003 0.000 1.083 17 S CB -1.189 62.010 63.200 -0.001 0.000 0.859 17 S HN 0.907 nan 8.310 nan 0.000 0.495 18 G N 3.056 111.850 108.800 -0.010 0.000 2.175 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 18 G C 0.336 175.237 174.900 0.002 0.000 0.982 18 G CA 0.319 45.413 45.100 -0.011 0.000 0.641 18 G HN 1.324 nan 8.290 nan 0.000 0.527 19 S N 1.383 117.096 115.700 0.022 0.000 2.561 19 S HA 0.322 4.792 4.470 0.000 0.000 0.294 19 S C 0.269 174.898 174.600 0.048 0.000 1.294 19 S CA 0.172 58.405 58.200 0.055 0.000 1.055 19 S CB 0.995 64.260 63.200 0.109 0.000 0.819 19 S HN 0.237 nan 8.310 nan 0.000 0.503 20 P HA -0.062 nan 4.420 nan 0.000 0.221 20 P C 1.359 178.706 177.300 0.079 0.000 1.150 20 P CA 0.682 63.812 63.100 0.049 0.000 0.800 20 P CB -0.111 31.620 31.700 0.052 0.000 0.787 21 F N 2.532 122.472 119.950 -0.017 0.000 2.120 21 F HA -0.231 4.296 4.527 0.000 0.000 0.300 21 F C 1.745 177.523 175.800 -0.037 0.000 1.095 21 F CA 1.645 59.636 58.000 -0.014 0.000 1.249 21 F CB -1.491 37.513 39.000 0.008 0.000 0.995 21 F HN -0.122 nan 8.300 nan 0.000 0.480 22 N N -0.117 118.526 118.700 -0.095 0.000 2.133 22 N HA -0.317 4.423 4.740 0.000 0.000 0.193 22 N C 1.783 177.134 175.510 -0.265 0.000 1.012 22 N CA 2.029 54.943 53.050 -0.226 0.000 0.871 22 N CB -0.274 38.122 38.487 -0.151 0.000 1.011 22 N HN 0.501 nan 8.380 nan 0.000 0.435 23 R N 0.624 121.013 120.500 -0.186 0.000 2.112 23 R HA 0.064 4.404 4.340 0.000 0.000 0.216 23 R C 1.534 177.736 176.300 -0.163 0.000 1.080 23 R CA 1.319 57.330 56.100 -0.148 0.000 0.996 23 R CB -0.429 29.818 30.300 -0.087 0.000 0.902 23 R HN 0.314 nan 8.270 nan 0.000 0.449 24 N N 1.285 119.876 118.700 -0.182 0.000 2.463 24 N HA -0.109 4.632 4.740 0.000 0.000 0.181 24 N C 1.552 176.886 175.510 -0.294 0.000 1.078 24 N CA 0.596 53.542 53.050 -0.174 0.000 0.902 24 N CB 0.078 38.512 38.487 -0.088 0.000 0.970 24 N HN 0.291 nan 8.380 nan 0.000 0.451 25 L N 1.204 122.103 121.223 -0.540 0.000 2.049 25 L HA 0.105 4.446 4.340 0.000 0.000 0.203 25 L C 2.552 179.239 176.870 -0.305 0.000 1.074 25 L CA 1.417 55.878 54.840 -0.632 0.000 0.749 25 L CB -0.501 40.917 42.059 -1.069 0.000 0.907 25 L HN -0.093 nan 8.230 nan 0.000 0.439 26 R N -0.641 119.728 120.500 -0.219 0.000 2.115 26 R HA -0.020 4.320 4.340 0.000 0.000 0.230 26 R C 2.223 178.483 176.300 -0.067 0.000 1.111 26 R CA 1.099 57.149 56.100 -0.083 0.000 0.976 26 R CB -0.433 29.817 30.300 -0.083 0.000 0.870 26 R HN 0.559 nan 8.270 nan 0.000 0.445 27 A N 0.663 123.429 122.820 -0.091 0.000 1.930 27 A HA -0.138 4.183 4.320 0.000 0.000 0.217 27 A C 2.048 179.610 177.584 -0.036 0.000 1.175 27 A CA 1.043 53.047 52.037 -0.055 0.000 0.627 27 A CB -0.366 18.597 19.000 -0.060 0.000 0.815 27 A HN 0.215 nan 8.150 nan 0.000 0.443 28 M N -0.206 119.358 119.600 -0.059 0.000 2.229 28 M HA -0.021 4.459 4.480 0.000 0.000 0.264 28 M C 1.842 178.143 176.300 0.003 0.000 1.063 28 M CA 1.435 56.717 55.300 -0.031 0.000 1.114 28 M CB -0.800 31.767 32.600 -0.056 0.000 1.387 28 M HN 0.433 nan 8.290 nan 0.000 0.420 29 L N 0.121 121.333 121.223 -0.018 0.000 2.046 29 L HA -0.163 4.177 4.340 0.000 0.000 0.208 29 L C 2.655 179.548 176.870 0.037 0.000 1.077 29 L CA 1.244 56.088 54.840 0.007 0.000 0.747 29 L CB -0.912 41.139 42.059 -0.014 0.000 0.896 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 A N -0.694 122.144 122.820 0.031 0.000 1.930 30 A HA -0.254 4.066 4.320 0.000 0.000 0.217 30 A C 2.099 179.724 177.584 0.068 0.000 1.175 30 A CA 1.753 53.814 52.037 0.041 0.000 0.627 30 A CB -0.544 18.470 19.000 0.023 0.000 0.815 30 A HN 0.425 nan 8.150 nan 0.000 0.443 31 D N 0.178 120.627 120.400 0.082 0.000 2.104 31 D HA -0.153 4.488 4.640 0.000 0.000 0.194 31 D C 1.952 178.409 176.300 0.262 0.000 0.994 31 D CA 1.391 55.480 54.000 0.149 0.000 0.830 31 D CB -0.094 40.789 40.800 0.139 0.000 0.959 31 D HN 0.460 nan 8.370 nan 0.000 0.452 32 L N 0.403 121.761 121.223 0.225 0.000 1.994 32 L HA -0.158 4.183 4.340 0.000 0.000 0.208 32 L C 2.967 179.957 176.870 0.201 0.000 1.071 32 L CA 1.136 56.144 54.840 0.279 0.000 0.745 32 L CB -0.595 41.557 42.059 0.157 0.000 0.892 32 L HN 0.034 nan 8.230 nan 0.000 0.431 33 R N 0.003 120.573 120.500 0.117 0.000 2.112 33 R HA -0.237 4.103 4.340 0.000 0.000 0.242 33 R C 2.228 178.574 176.300 0.078 0.000 1.137 33 R CA 1.957 58.102 56.100 0.074 0.000 0.944 33 R CB -0.129 30.203 30.300 0.054 0.000 0.857 33 R HN 0.397 nan 8.270 nan 0.000 0.435 34 Q N -0.486 119.368 119.800 0.091 0.000 2.389 34 Q HA -0.007 4.334 4.340 0.000 0.000 0.204 34 Q C 0.971 177.062 176.000 0.151 0.000 0.944 34 Q CA 1.190 57.055 55.803 0.103 0.000 0.908 34 Q CB 0.173 28.944 28.738 0.056 0.000 1.002 34 Q HN 0.582 nan 8.270 nan 0.000 0.493 35 N N -0.902 117.843 118.700 0.075 0.000 2.407 35 N HA 0.009 4.749 4.740 0.000 0.000 0.182 35 N C 1.375 176.789 175.510 -0.160 0.000 1.079 35 N CA 0.434 53.446 53.050 -0.064 0.000 0.882 35 N CB 0.467 38.720 38.487 -0.390 0.000 1.106 35 N HN -0.033 nan 8.380 nan 0.000 0.461 36 T N 0.620 115.132 114.554 -0.070 0.000 2.759 36 T HA -0.168 4.182 4.350 0.000 0.000 0.269 36 T C 2.022 176.593 174.700 -0.214 0.000 1.042 36 T CA 1.386 63.464 62.100 -0.037 0.000 1.140 36 T CB -0.305 68.611 68.868 0.080 0.000 0.864 36 T HN 0.327 nan 8.240 nan 0.000 0.455 37 A N 0.704 123.280 122.820 -0.407 0.000 1.972 37 A HA 0.044 4.364 4.320 0.000 0.000 0.219 37 A C 1.461 178.656 177.584 -0.648 0.000 1.169 37 A CA 1.123 52.657 52.037 -0.838 0.000 0.635 37 A CB -0.663 17.691 19.000 -1.077 0.000 0.810 37 A HN 0.568 nan 8.150 nan 0.000 0.446 38 F N -0.537 119.350 119.950 -0.106 0.000 2.639 38 F HA 0.256 4.784 4.527 0.001 0.000 0.300 38 F C 0.894 176.651 175.800 -0.072 0.000 1.109 38 F CA 0.295 58.262 58.000 -0.055 0.000 1.335 38 F CB 0.493 39.445 39.000 -0.079 0.000 1.014 38 F HN 0.020 nan 8.300 nan 0.000 0.537 39 S N -0.271 115.443 115.700 0.024 0.000 3.021 39 S HA 0.433 4.903 4.470 0.000 0.000 0.252 39 S C 0.943 175.607 174.600 0.107 0.000 0.996 39 S CA -0.075 58.128 58.200 0.005 0.000 1.084 39 S CB 0.723 63.785 63.200 -0.230 0.000 1.021 39 S HN 0.450 nan 8.310 nan 0.000 0.566 40 G N 1.351 110.250 108.800 0.165 0.000 2.248 40 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 40 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 40 G C 0.086 175.168 174.900 0.304 0.000 1.085 40 G CA -0.270 44.956 45.100 0.209 0.000 0.845 40 G HN 0.420 nan 8.290 nan 0.000 0.494 41 Y N -1.780 118.524 120.300 0.006 0.000 4.317 41 Y HA -0.184 4.366 4.550 0.000 0.000 0.212 41 Y C 0.925 176.867 175.900 0.070 0.000 1.080 41 Y CA 1.782 59.894 58.100 0.019 0.000 1.735 41 Y CB -1.332 37.123 38.460 -0.008 0.000 1.567 41 Y HN 0.714 nan 8.280 nan 0.000 0.619 42 D N -0.736 119.804 120.400 0.233 0.000 2.362 42 D HA 0.215 4.855 4.640 0.000 0.000 0.232 42 D C -1.658 174.789 176.300 0.245 0.000 1.329 42 D CA -0.436 53.686 54.000 0.204 0.000 0.944 42 D CB -0.141 40.747 40.800 0.145 0.000 1.471 42 D HN 0.035 nan 8.370 nan 0.000 0.533 43 Y N 2.247 122.608 120.300 0.101 0.000 2.462 43 Y HA 0.629 5.180 4.550 0.000 0.000 0.346 43 Y C -1.151 174.808 175.900 0.098 0.000 0.976 43 Y CA -0.603 57.550 58.100 0.088 0.000 1.044 43 Y CB 1.368 39.875 38.460 0.078 0.000 1.230 43 Y HN 0.056 nan 8.280 nan 0.000 0.455 44 K N 3.413 123.491 120.400 -0.537 0.000 2.375 44 K HA 0.738 5.059 4.320 0.000 0.000 0.249 44 K C -1.124 175.030 176.600 -0.743 0.000 0.942 44 K CA -1.034 54.951 56.287 -0.503 0.000 0.806 44 K CB 2.480 34.850 32.500 -0.217 0.000 1.227 44 K HN 0.750 nan 8.250 nan 0.000 0.430 45 T N -0.356 113.932 114.554 -0.442 0.000 2.693 45 T HA 0.535 4.885 4.350 0.000 0.000 0.304 45 T C -1.845 172.789 174.700 -0.110 0.000 1.471 45 T CA -0.496 61.446 62.100 -0.264 0.000 0.993 45 T CB 1.481 70.197 68.868 -0.253 0.000 1.554 45 T HN 0.777 nan 8.240 nan 0.000 0.496 46 S N 0.951 116.594 115.700 -0.094 0.000 2.625 46 S HA 0.845 5.315 4.470 0.000 0.000 0.271 46 S C -2.038 172.490 174.600 -0.119 0.000 1.161 46 S CA -0.979 57.134 58.200 -0.145 0.000 0.820 46 S CB 1.967 64.979 63.200 -0.314 0.000 1.137 46 S HN 0.644 nan 8.310 nan 0.000 0.470 47 R N 1.080 121.494 120.500 -0.143 0.000 2.507 47 R HA 0.636 4.976 4.340 0.000 0.000 0.298 47 R C 0.088 176.328 176.300 -0.100 0.000 1.087 47 R CA -0.260 55.781 56.100 -0.099 0.000 0.917 47 R CB 1.030 31.281 30.300 -0.081 0.000 1.173 47 R HN 1.020 nan 8.270 nan 0.000 0.472 48 A N 1.625 124.395 122.820 -0.084 0.000 2.577 48 A HA 0.365 4.685 4.320 0.000 0.000 0.233 48 A C 0.669 178.246 177.584 -0.012 0.000 1.076 48 A CA 0.653 52.656 52.037 -0.055 0.000 0.767 48 A CB 0.159 19.140 19.000 -0.033 0.000 1.017 48 A HN 0.681 nan 8.150 nan 0.000 0.511 49 G N 0.044 108.858 108.800 0.024 0.000 2.377 49 G HA2 0.533 4.493 3.960 0.000 0.000 0.299 49 G HA3 0.533 4.493 3.960 0.000 0.000 0.299 49 G C -0.054 174.869 174.900 0.039 0.000 1.150 49 G CA 0.421 45.557 45.100 0.060 0.000 0.847 49 G HN 1.596 nan 8.290 nan 0.000 0.501 50 S N -0.002 115.720 115.700 0.037 0.000 2.548 50 S HA 0.698 5.168 4.470 0.000 0.000 0.286 50 S C 0.638 175.255 174.600 0.028 0.000 1.098 50 S CA 0.112 58.327 58.200 0.025 0.000 0.930 50 S CB 1.821 65.028 63.200 0.011 0.000 1.070 50 S HN 2.358 nan 8.310 nan 0.000 0.480 51 G N 0.439 109.252 108.800 0.023 0.000 2.143 51 G HA2 0.210 4.170 3.960 0.000 0.000 0.249 51 G HA3 0.210 4.170 3.960 0.000 0.000 0.249 51 G C 1.220 176.137 174.900 0.027 0.000 0.981 51 G CA 0.795 45.908 45.100 0.021 0.000 0.665 51 G HN 2.425 nan 8.290 nan 0.000 0.528 52 G N -0.977 107.842 108.800 0.032 0.000 2.436 52 G HA2 0.295 4.255 3.960 0.000 0.000 0.204 52 G HA3 0.295 4.255 3.960 0.000 0.000 0.204 52 G C 1.095 176.021 174.900 0.043 0.000 1.026 52 G CA 1.119 46.238 45.100 0.032 0.000 0.658 52 G HN 2.227 nan 8.290 nan 0.000 0.499 53 A N 2.163 125.024 122.820 0.068 0.000 2.555 53 A HA 0.574 4.894 4.320 0.000 0.000 0.233 53 A C -1.122 176.527 177.584 0.107 0.000 1.060 53 A CA 0.520 52.621 52.037 0.108 0.000 0.759 53 A CB -0.230 18.893 19.000 0.204 0.000 0.995 53 A HN 0.336 nan 8.150 nan 0.000 0.506 54 P HA 0.239 nan 4.420 nan 0.000 0.275 54 P C 0.050 177.468 177.300 0.196 0.000 1.266 54 P CA -0.278 62.880 63.100 0.096 0.000 0.793 54 P CB 0.227 31.927 31.700 -0.001 0.000 1.074 55 T N 0.420 115.067 114.554 0.156 0.000 2.919 55 T HA 0.402 4.752 4.350 0.000 0.000 0.302 55 T C 0.118 174.916 174.700 0.164 0.000 1.031 55 T CA 0.073 62.199 62.100 0.043 0.000 1.127 55 T CB 0.041 68.794 68.868 -0.192 0.000 0.952 55 T HN 0.398 nan 8.240 nan 0.000 0.540 56 A N 3.727 126.598 122.820 0.085 0.000 2.269 56 A HA 0.611 4.932 4.320 0.000 0.000 0.302 56 A C -0.922 176.644 177.584 -0.031 0.000 1.266 56 A CA -0.509 51.636 52.037 0.180 0.000 0.894 56 A CB -0.070 18.902 19.000 -0.046 0.000 1.147 56 A HN 0.827 nan 8.150 nan 0.000 0.537 57 Y N 1.207 121.672 120.300 0.276 0.000 2.496 57 Y HA 0.701 5.251 4.550 0.000 0.000 0.331 57 Y C 1.011 177.141 175.900 0.383 0.000 1.140 57 Y CA 0.181 58.450 58.100 0.283 0.000 1.166 57 Y CB 2.408 41.085 38.460 0.362 0.000 1.249 57 Y HN 0.918 nan 8.280 nan 0.000 0.479 58 G N 0.821 109.934 108.800 0.521 0.000 2.559 58 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 58 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 58 G C -2.199 172.942 174.900 0.401 0.000 1.424 58 G CA -1.154 44.234 45.100 0.480 0.000 0.786 58 G HN 0.642 nan 8.290 nan 0.000 0.485 59 R N -0.585 120.134 120.500 0.364 0.000 2.522 59 R HA 0.676 5.016 4.340 0.000 0.000 0.273 59 R C -1.197 175.250 176.300 0.245 0.000 1.133 59 R CA -0.335 55.929 56.100 0.275 0.000 0.969 59 R CB 1.527 32.086 30.300 0.431 0.000 1.235 59 R HN 1.263 nan 8.270 nan 0.000 0.433 60 A N 2.527 125.471 122.820 0.207 0.000 2.350 60 A HA 0.774 5.094 4.320 0.000 0.000 0.324 60 A C -0.896 176.833 177.584 0.242 0.000 1.118 60 A CA -0.554 51.611 52.037 0.213 0.000 0.783 60 A CB 2.122 21.228 19.000 0.176 0.000 1.236 60 A HN 0.642 nan 8.150 nan 0.000 0.457 61 T N 0.606 115.312 114.554 0.254 0.000 2.900 61 T HA 0.573 4.923 4.350 0.000 0.000 0.295 61 T C -1.002 173.788 174.700 0.149 0.000 1.044 61 T CA -0.193 62.033 62.100 0.209 0.000 0.995 61 T CB 1.119 70.110 68.868 0.204 0.000 1.072 61 T HN 0.795 nan 8.240 nan 0.000 0.473 62 c N 1.847 120.530 118.600 0.138 0.000 2.712 62 c HA 0.582 5.152 4.570 0.000 0.000 0.308 62 c C 0.091 174.326 174.090 0.241 0.000 1.201 62 c CA -1.167 55.234 56.329 0.120 0.000 1.554 62 c CB 1.754 44.198 42.510 -0.110 0.000 2.117 62 c HN 0.963 nan 8.230 nan 0.000 0.480 63 K N 1.577 122.082 120.400 0.175 0.000 2.447 63 K HA 0.025 4.345 4.320 0.000 0.000 0.281 63 K C 1.148 177.860 176.600 0.188 0.000 1.031 63 K CA 0.414 56.784 56.287 0.138 0.000 1.019 63 K CB 0.490 33.039 32.500 0.081 0.000 0.918 63 K HN 0.683 nan 8.250 nan 0.000 0.476 64 Q N 1.153 120.987 119.800 0.055 0.000 2.297 64 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 64 Q C 1.286 177.216 176.000 -0.117 0.000 0.981 64 Q CA 1.715 57.428 55.803 -0.149 0.000 0.876 64 Q CB 0.070 28.698 28.738 -0.183 0.000 0.921 64 Q HN 0.755 nan 8.270 nan 0.000 0.446 65 S N -0.044 115.651 115.700 -0.008 0.000 2.593 65 S HA 0.108 4.578 4.470 0.000 0.000 0.217 65 S C 0.882 175.507 174.600 0.040 0.000 0.966 65 S CA -0.443 57.755 58.200 -0.003 0.000 0.914 65 S CB -0.467 62.732 63.200 -0.002 0.000 0.776 65 S HN 0.379 nan 8.310 nan 0.000 0.523 66 I N 0.248 120.884 120.570 0.110 0.000 2.676 66 I HA 0.655 4.826 4.170 0.000 0.000 0.309 66 I C 0.191 176.399 176.117 0.153 0.000 0.990 66 I CA -1.045 60.321 61.300 0.110 0.000 1.168 66 I CB 1.738 39.792 38.000 0.090 0.000 1.343 66 I HN 0.122 nan 8.210 nan 0.000 0.482 67 S N 3.186 118.936 115.700 0.083 0.000 2.600 67 S HA 0.139 4.609 4.470 0.000 0.000 0.265 67 S C 0.726 175.345 174.600 0.031 0.000 1.325 67 S CA -0.322 57.921 58.200 0.072 0.000 1.002 67 S CB 1.267 64.489 63.200 0.036 0.000 0.921 67 S HN 0.840 nan 8.310 nan 0.000 0.554 68 Q N 0.771 120.558 119.800 -0.021 0.000 2.135 68 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 68 Q C 2.487 178.356 176.000 -0.218 0.000 0.981 68 Q CA 1.717 57.366 55.803 -0.256 0.000 0.856 68 Q CB -0.367 28.124 28.738 -0.411 0.000 0.902 68 Q HN 0.968 nan 8.270 nan 0.000 0.425 69 S N 0.146 115.808 115.700 -0.064 0.000 2.453 69 S HA -0.140 4.331 4.470 0.000 0.000 0.231 69 S C 1.321 175.906 174.600 -0.024 0.000 1.005 69 S CA 1.269 59.464 58.200 -0.008 0.000 0.949 69 S CB 0.055 63.275 63.200 0.033 0.000 0.774 69 S HN 0.203 nan 8.310 nan 0.000 0.510 70 D N 0.583 120.962 120.400 -0.034 0.000 2.213 70 D HA 0.053 4.693 4.640 0.000 0.000 0.205 70 D C 2.125 178.394 176.300 -0.051 0.000 0.961 70 D CA 0.713 54.701 54.000 -0.021 0.000 0.853 70 D CB -0.336 40.466 40.800 0.004 0.000 0.967 70 D HN 0.488 nan 8.370 nan 0.000 0.496 71 c N 0.098 118.624 118.600 -0.122 0.000 2.442 71 c HA -0.163 4.408 4.570 0.000 0.000 0.279 71 c C 2.677 176.682 174.090 -0.140 0.000 1.237 71 c CA 1.836 58.044 56.329 -0.202 0.000 1.722 71 c CB -1.052 41.151 42.510 -0.512 0.000 2.056 71 c HN 0.307 nan 8.230 nan 0.000 0.469 72 T N 1.289 115.762 114.554 -0.135 0.000 2.597 72 T HA -0.205 4.145 4.350 0.000 0.000 0.267 72 T C 2.118 176.809 174.700 -0.016 0.000 1.053 72 T CA 2.453 64.525 62.100 -0.048 0.000 1.165 72 T CB -0.906 67.970 68.868 0.013 0.000 0.863 72 T HN 0.768 nan 8.240 nan 0.000 0.427 73 A N 0.360 123.174 122.820 -0.009 0.000 1.917 73 A HA -0.197 4.123 4.320 0.000 0.000 0.219 73 A C 2.757 180.344 177.584 0.004 0.000 1.182 73 A CA 1.945 53.985 52.037 0.004 0.000 0.633 73 A CB -1.543 17.462 19.000 0.007 0.000 0.819 73 A HN 0.660 nan 8.150 nan 0.000 0.448 74 c N -0.498 118.099 118.600 -0.005 0.000 2.388 74 c HA -0.123 4.447 4.570 0.000 0.000 0.277 74 c C 2.621 176.714 174.090 0.004 0.000 1.210 74 c CA 1.348 57.678 56.329 0.002 0.000 1.743 74 c CB -1.550 40.959 42.510 -0.002 0.000 2.047 74 c HN 0.611 nan 8.230 nan 0.000 0.458 75 L N 0.558 121.779 121.223 -0.005 0.000 2.265 75 L HA -0.104 4.236 4.340 0.000 0.000 0.215 75 L C 2.659 179.536 176.870 0.011 0.000 1.117 75 L CA 1.370 56.213 54.840 0.004 0.000 0.782 75 L CB -0.525 41.537 42.059 0.005 0.000 0.914 75 L HN 0.393 nan 8.230 nan 0.000 0.441 76 S N -0.376 115.332 115.700 0.014 0.000 2.371 76 S HA -0.143 4.327 4.470 0.000 0.000 0.224 76 S C 1.838 176.451 174.600 0.021 0.000 1.029 76 S CA 0.990 59.202 58.200 0.021 0.000 0.978 76 S CB -0.310 62.904 63.200 0.022 0.000 0.833 76 S HN 0.492 nan 8.310 nan 0.000 0.466 77 N N 1.805 120.517 118.700 0.020 0.000 2.069 77 N HA -0.116 4.625 4.740 0.000 0.000 0.191 77 N C 1.839 177.361 175.510 0.021 0.000 1.031 77 N CA 1.223 54.286 53.050 0.023 0.000 0.852 77 N CB -0.415 38.087 38.487 0.025 0.000 1.018 77 N HN 0.366 nan 8.380 nan 0.000 0.423 78 L N 0.899 122.130 121.223 0.013 0.000 2.017 78 L HA -0.146 4.195 4.340 0.000 0.000 0.208 78 L C 2.444 179.299 176.870 -0.024 0.000 1.073 78 L CA 0.942 55.780 54.840 -0.003 0.000 0.745 78 L CB -0.326 41.721 42.059 -0.020 0.000 0.894 78 L HN -0.011 nan 8.230 nan 0.000 0.432 79 V N 0.219 120.123 119.914 -0.018 0.000 2.453 79 V HA -0.306 3.814 4.120 0.000 0.000 0.252 79 V C 1.446 177.555 176.094 0.024 0.000 1.068 79 V CA 1.762 64.048 62.300 -0.024 0.000 1.070 79 V CB -0.674 31.160 31.823 0.018 0.000 0.664 79 V HN 0.532 nan 8.190 nan 0.000 0.461 80 N N -0.472 118.257 118.700 0.048 0.000 2.295 80 N HA 0.162 4.902 4.740 0.000 0.000 0.221 80 N C 1.270 176.821 175.510 0.069 0.000 1.129 80 N CA 0.146 53.248 53.050 0.087 0.000 0.836 80 N CB 0.509 39.036 38.487 0.067 0.000 1.040 80 N HN 0.523 nan 8.380 nan 0.000 0.494 81 R N -0.654 119.867 120.500 0.035 0.000 2.573 81 R HA 0.212 4.553 4.340 0.000 0.000 0.224 81 R C 1.421 177.719 176.300 -0.005 0.000 0.904 81 R CA -0.439 55.676 56.100 0.025 0.000 0.995 81 R CB 0.191 30.504 30.300 0.021 0.000 1.430 81 R HN 0.002 nan 8.270 nan 0.000 0.631 82 I N 1.409 121.929 120.570 -0.083 0.000 2.163 82 I HA -0.232 3.938 4.170 0.000 0.000 0.243 82 I C 1.565 177.585 176.117 -0.161 0.000 1.085 82 I CA 1.675 62.871 61.300 -0.174 0.000 1.347 82 I CB -0.557 37.271 38.000 -0.287 0.000 1.044 82 I HN -0.008 nan 8.210 nan 0.000 0.408 83 F N -0.000 119.999 119.950 0.082 0.000 2.408 83 F HA -0.119 4.408 4.527 0.001 0.000 0.300 83 F C 2.810 178.635 175.800 0.043 0.000 1.090 83 F CA 1.081 59.125 58.000 0.073 0.000 1.427 83 F CB -1.011 38.010 39.000 0.034 0.000 1.070 83 F HN 0.024 nan 8.300 nan 0.000 0.549 84 S N 0.009 115.795 115.700 0.143 0.000 2.371 84 S HA 0.020 4.491 4.470 0.000 0.000 0.219 84 S C 2.101 176.710 174.600 0.014 0.000 1.040 84 S CA 0.471 58.713 58.200 0.069 0.000 0.958 84 S CB -0.261 62.962 63.200 0.039 0.000 0.860 84 S HN 0.228 nan 8.310 nan 0.000 0.487 85 I N 0.778 121.337 120.570 -0.018 0.000 2.264 85 I HA -0.198 3.972 4.170 0.000 0.000 0.248 85 I C 1.509 177.610 176.117 -0.027 0.000 1.111 85 I CA 0.909 62.172 61.300 -0.061 0.000 1.382 85 I CB -0.223 37.755 38.000 -0.036 0.000 1.060 85 I HN 0.364 nan 8.210 nan 0.000 0.418 86 c N 0.013 118.617 118.600 0.006 0.000 3.104 86 c HA 0.217 4.787 4.570 0.000 0.000 0.284 86 c C 1.036 175.169 174.090 0.073 0.000 1.326 86 c CA -0.644 55.696 56.329 0.017 0.000 1.725 86 c CB -1.866 40.628 42.510 -0.027 0.000 2.156 86 c HN 0.604 nan 8.230 nan 0.000 0.638 87 N N 3.117 121.871 118.700 0.090 0.000 2.696 87 N HA -0.205 4.535 4.740 0.000 0.000 0.256 87 N C -0.573 175.031 175.510 0.156 0.000 1.031 87 N CA 0.591 53.705 53.050 0.106 0.000 0.730 87 N CB -0.773 37.749 38.487 0.060 0.000 0.894 87 N HN 0.696 nan 8.380 nan 0.000 0.544 88 N N -2.945 115.914 118.700 0.265 0.000 2.754 88 N HA -0.193 4.547 4.740 0.000 0.000 0.248 88 N C 0.016 175.711 175.510 0.309 0.000 1.093 88 N CA 1.179 54.416 53.050 0.312 0.000 0.699 88 N CB -1.545 37.035 38.487 0.154 0.000 1.016 88 N HN 0.650 nan 8.380 nan 0.000 0.552 89 A N 0.520 123.540 122.820 0.335 0.000 2.351 89 A HA 0.492 4.812 4.320 0.000 0.000 0.257 89 A C 1.799 179.633 177.584 0.418 0.000 1.087 89 A CA -0.080 52.117 52.037 0.267 0.000 0.798 89 A CB 0.231 19.311 19.000 0.134 0.000 1.033 89 A HN 0.415 nan 8.150 nan 0.000 0.488 90 I N -0.881 119.849 120.570 0.266 0.000 3.111 90 I HA 0.385 4.555 4.170 0.000 0.000 0.272 90 I C 0.741 177.060 176.117 0.336 0.000 1.268 90 I CA 0.672 62.131 61.300 0.265 0.000 1.467 90 I CB -0.149 37.861 38.000 0.017 0.000 1.087 90 I HN 0.524 nan 8.210 nan 0.000 0.467 91 G N 0.724 109.621 108.800 0.161 0.000 2.768 91 G HA2 0.743 4.704 3.960 0.000 0.000 0.297 91 G HA3 0.743 4.704 3.960 0.000 0.000 0.297 91 G C -1.724 172.895 174.900 -0.467 0.000 1.430 91 G CA -0.095 44.916 45.100 -0.148 0.000 1.030 91 G HN 0.459 nan 8.290 nan 0.000 0.553 92 A N 1.878 124.158 122.820 -0.900 0.000 2.574 92 A HA 0.910 5.230 4.320 0.000 0.000 0.297 92 A C -0.736 176.486 177.584 -0.604 0.000 1.062 92 A CA -0.827 50.781 52.037 -0.715 0.000 0.686 92 A CB 1.719 20.233 19.000 -0.810 0.000 1.285 92 A HN 0.711 nan 8.150 nan 0.000 0.403 93 R N 0.572 120.843 120.500 -0.381 0.000 2.534 93 R HA 0.676 5.016 4.340 0.000 0.000 0.301 93 R C -1.492 174.623 176.300 -0.309 0.000 0.961 93 R CA -0.594 55.275 56.100 -0.384 0.000 0.871 93 R CB 2.345 32.577 30.300 -0.113 0.000 1.170 93 R HN 0.435 nan 8.270 nan 0.000 0.446 94 V N 2.805 122.442 119.914 -0.462 0.000 2.588 94 V HA 0.266 4.386 4.120 0.000 0.000 0.304 94 V C -0.859 175.098 176.094 -0.228 0.000 1.042 94 V CA -0.776 61.390 62.300 -0.223 0.000 0.877 94 V CB 2.016 33.780 31.823 -0.098 0.000 0.996 94 V HN 0.622 nan 8.190 nan 0.000 0.425 95 Q N 4.168 123.918 119.800 -0.083 0.000 2.333 95 Q HA 0.685 5.026 4.340 0.000 0.000 0.265 95 Q C -1.256 174.652 176.000 -0.155 0.000 0.989 95 Q CA -0.157 55.660 55.803 0.023 0.000 0.842 95 Q CB 1.523 30.319 28.738 0.096 0.000 1.262 95 Q HN 0.698 nan 8.270 nan 0.000 0.451 96 L N 2.673 123.873 121.223 -0.038 0.000 2.635 96 L HA 0.437 4.777 4.340 0.000 0.000 0.250 96 L C 1.007 177.864 176.870 -0.021 0.000 1.117 96 L CA -0.870 53.952 54.840 -0.030 0.000 0.834 96 L CB 0.383 42.462 42.059 0.033 0.000 1.544 96 L HN 0.466 nan 8.230 nan 0.000 0.511 97 V N -0.518 119.395 119.914 -0.002 0.000 2.667 97 V HA -0.144 3.976 4.120 0.000 0.000 0.252 97 V C 0.660 176.765 176.094 0.018 0.000 1.065 97 V CA 1.629 63.929 62.300 0.001 0.000 1.083 97 V CB -0.443 31.385 31.823 0.008 0.000 0.692 97 V HN 0.720 nan 8.190 nan 0.000 0.468 98 D N -1.449 118.970 120.400 0.031 0.000 2.500 98 D HA 0.232 4.872 4.640 0.000 0.000 0.217 98 D C 0.120 176.454 176.300 0.057 0.000 1.159 98 D CA 0.500 54.525 54.000 0.042 0.000 0.828 98 D CB 0.685 41.506 40.800 0.036 0.000 1.039 98 D HN 0.621 nan 8.370 nan 0.000 0.512 99 c N -1.474 117.167 118.600 0.067 0.000 3.285 99 c HA 0.802 5.372 4.570 0.000 0.000 0.325 99 c C -1.222 172.959 174.090 0.152 0.000 1.304 99 c CA -1.531 54.856 56.329 0.097 0.000 1.319 99 c CB 0.698 43.240 42.510 0.054 0.000 1.640 99 c HN 0.052 nan 8.230 nan 0.000 0.477 100 F N 1.805 121.756 119.950 0.002 0.000 2.578 100 F HA 0.901 5.428 4.527 0.000 0.000 0.311 100 F C -1.377 174.432 175.800 0.015 0.000 1.094 100 F CA -1.062 56.935 58.000 -0.005 0.000 0.923 100 F CB 1.262 40.259 39.000 -0.004 0.000 1.230 100 F HN 0.676 nan 8.300 nan 0.000 0.450 101 I N 4.845 124.964 120.570 -0.752 0.000 2.569 101 I HA 0.320 4.491 4.170 0.000 0.000 0.290 101 I C -1.222 174.418 176.117 -0.795 0.000 1.088 101 I CA -0.428 60.571 61.300 -0.502 0.000 1.047 101 I CB 1.965 39.834 38.000 -0.218 0.000 1.237 101 I HN 0.714 nan 8.210 nan 0.000 0.421 102 Q N 6.447 126.009 119.800 -0.398 0.000 2.353 102 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 102 Q C -1.956 173.984 176.000 -0.100 0.000 1.045 102 Q CA -0.624 54.975 55.803 -0.340 0.000 0.811 102 Q CB 2.499 31.102 28.738 -0.225 0.000 1.305 102 Q HN 0.529 nan 8.270 nan 0.000 0.447 103 Y N 0.893 121.079 120.300 -0.190 0.000 2.512 103 Y HA 0.777 5.327 4.550 0.000 0.000 0.348 103 Y C -1.212 174.658 175.900 -0.049 0.000 0.990 103 Y CA -0.897 57.176 58.100 -0.043 0.000 1.033 103 Y CB 1.769 40.241 38.460 0.021 0.000 1.259 103 Y HN 0.519 nan 8.280 nan 0.000 0.461 104 E N 1.600 121.995 120.200 0.325 0.000 2.456 104 E HA 0.249 4.599 4.350 0.000 0.000 0.276 104 E C -1.008 175.857 176.600 0.442 0.000 0.981 104 E CA -0.913 55.633 56.400 0.245 0.000 0.814 104 E CB 1.921 31.645 29.700 0.040 0.000 1.382 104 E HN 0.881 nan 8.360 nan 0.000 0.459 105 Q N 0.417 120.372 119.800 0.258 0.000 2.188 105 Q HA 0.210 4.550 4.340 0.000 0.000 0.212 105 Q C 0.081 176.236 176.000 0.259 0.000 0.846 105 Q CA 0.065 56.003 55.803 0.225 0.000 0.989 105 Q CB 1.073 29.751 28.738 -0.101 0.000 1.114 105 Q HN 0.177 nan 8.270 nan 0.000 0.488 106 R N 0.509 121.117 120.500 0.180 0.000 2.604 106 R HA 0.237 4.577 4.340 0.000 0.000 0.270 106 R C -1.069 174.958 176.300 -0.454 0.000 1.052 106 R CA -0.291 55.741 56.100 -0.113 0.000 0.902 106 R CB 1.484 31.763 30.300 -0.034 0.000 1.233 106 R HN 0.117 nan 8.270 nan 0.000 0.455 107 S N 3.381 118.521 115.700 -0.933 0.000 2.560 107 S HA 0.354 4.824 4.470 0.000 0.000 0.284 107 S C 0.074 174.563 174.600 -0.185 0.000 1.327 107 S CA -0.367 57.343 58.200 -0.818 0.000 1.055 107 S CB 0.005 62.827 63.200 -0.631 0.000 0.868 107 S HN 0.432 nan 8.310 nan 0.000 0.506 108 F N 0.000 119.829 119.950 -0.202 0.000 2.286 108 F HA 0.000 4.527 4.527 0.000 0.000 0.279 108 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 108 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574