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 3m05_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATKLVIAIVQ DKDANYLSDQ FIDQNVRATK LSTTGGFLQS GNTTFXIGIE DATA SEQUENCE EERVPEVLEI IKKASHTREE FXTPSXXXXX XXXXXXXYPI KVQVGGATVL DATA SEQUENCE VLPVDQFERF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.541 177.584 -0.071 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 3 T N 3.211 117.722 114.554 -0.071 0.000 2.882 3 T HA 0.543 4.893 4.350 0.000 0.000 0.287 3 T C -0.049 174.620 174.700 -0.051 0.000 0.992 3 T CA -0.155 61.883 62.100 -0.104 0.000 1.076 3 T CB 0.823 69.604 68.868 -0.145 0.000 0.961 3 T HN 0.495 nan 8.240 nan 0.000 0.490 4 K N 1.881 122.244 120.400 -0.061 0.000 2.340 4 K HA 0.562 4.882 4.320 0.000 0.000 0.244 4 K C -1.187 175.397 176.600 -0.028 0.000 0.973 4 K CA -1.017 55.251 56.287 -0.032 0.000 0.828 4 K CB 2.633 35.113 32.500 -0.033 0.000 1.226 4 K HN 0.339 nan 8.250 nan 0.000 0.437 5 L N 1.737 122.956 121.223 -0.006 0.000 2.305 5 L HA 0.369 4.709 4.340 0.000 0.000 0.284 5 L C -0.915 175.956 176.870 0.002 0.000 1.013 5 L CA -0.738 54.103 54.840 0.002 0.000 0.819 5 L CB 1.605 43.678 42.059 0.022 0.000 1.227 5 L HN 0.373 nan 8.230 nan 0.000 0.417 6 V N 6.425 126.335 119.914 -0.007 0.000 2.394 6 V HA 0.586 4.706 4.120 0.000 0.000 0.282 6 V C -0.233 175.886 176.094 0.041 0.000 1.031 6 V CA -0.343 61.963 62.300 0.011 0.000 0.881 6 V CB 1.221 33.043 31.823 -0.001 0.000 0.982 6 V HN 0.718 nan 8.190 nan 0.000 0.451 7 I N 6.709 127.313 120.570 0.057 0.000 2.331 7 I HA 0.716 4.886 4.170 0.000 0.000 0.292 7 I C 0.433 176.617 176.117 0.111 0.000 0.998 7 I CA -0.271 61.080 61.300 0.086 0.000 1.267 7 I CB 1.559 39.597 38.000 0.063 0.000 1.386 7 I HN 0.840 nan 8.210 nan 0.000 0.476 8 A N 7.730 130.657 122.820 0.180 0.000 2.335 8 A HA 0.812 5.132 4.320 0.000 0.000 0.304 8 A C -0.809 176.916 177.584 0.234 0.000 1.118 8 A CA -0.423 51.733 52.037 0.198 0.000 0.757 8 A CB 0.596 19.730 19.000 0.224 0.000 1.188 8 A HN 0.589 nan 8.150 nan 0.000 0.460 9 I N 2.074 122.738 120.570 0.157 0.000 2.412 9 I HA 0.679 4.849 4.170 0.000 0.000 0.296 9 I C -0.132 176.064 176.117 0.131 0.000 0.987 9 I CA -0.542 60.839 61.300 0.135 0.000 1.180 9 I CB 1.830 39.880 38.000 0.083 0.000 1.340 9 I HN 0.352 nan 8.210 nan 0.000 0.455 10 V N 4.668 124.664 119.914 0.137 0.000 3.147 10 V HA 0.300 4.420 4.120 0.000 0.000 0.299 10 V C -0.863 175.291 176.094 0.100 0.000 1.302 10 V CA -0.693 61.688 62.300 0.134 0.000 1.015 10 V CB 2.562 34.519 31.823 0.222 0.000 1.086 10 V HN 0.723 nan 8.190 nan 0.000 0.437 11 Q N 1.251 121.093 119.800 0.069 0.000 2.288 11 Q HA 0.211 4.551 4.340 0.000 0.000 0.254 11 Q C 0.492 176.522 176.000 0.050 0.000 0.932 11 Q CA -0.214 55.616 55.803 0.046 0.000 0.902 11 Q CB 1.162 29.913 28.738 0.022 0.000 1.203 11 Q HN 0.725 nan 8.270 nan 0.000 0.415 12 D N 2.363 122.785 120.400 0.037 0.000 2.191 12 D HA -0.265 4.375 4.640 0.000 0.000 0.195 12 D C 1.420 177.742 176.300 0.038 0.000 1.003 12 D CA 1.624 55.645 54.000 0.034 0.000 0.867 12 D CB 0.099 40.910 40.800 0.019 0.000 0.926 12 D HN 0.634 nan 8.370 nan 0.000 0.450 13 K N 0.373 120.788 120.400 0.024 0.000 2.283 13 K HA -0.135 4.185 4.320 0.000 0.000 0.202 13 K C 0.618 177.229 176.600 0.018 0.000 1.048 13 K CA 1.322 57.617 56.287 0.014 0.000 0.948 13 K CB 0.171 32.669 32.500 -0.004 0.000 0.742 13 K HN -0.069 nan 8.250 nan 0.000 0.458 14 D N 0.486 120.905 120.400 0.031 0.000 2.367 14 D HA 0.138 4.778 4.640 0.000 0.000 0.207 14 D C 1.603 177.963 176.300 0.100 0.000 1.034 14 D CA 0.619 54.644 54.000 0.042 0.000 0.861 14 D CB 0.567 41.372 40.800 0.009 0.000 0.943 14 D HN 0.348 nan 8.370 nan 0.000 0.515 15 A N 0.892 123.788 122.820 0.127 0.000 1.969 15 A HA -0.167 4.153 4.320 0.000 0.000 0.218 15 A C 1.986 179.684 177.584 0.191 0.000 1.169 15 A CA 1.064 53.233 52.037 0.220 0.000 0.635 15 A CB -0.254 18.872 19.000 0.210 0.000 0.810 15 A HN 0.073 nan 8.150 nan 0.000 0.445 16 N N -0.987 117.791 118.700 0.129 0.000 2.039 16 N HA -0.189 4.551 4.740 0.000 0.000 0.193 16 N C 1.624 177.188 175.510 0.090 0.000 1.044 16 N CA 1.862 54.977 53.050 0.108 0.000 0.847 16 N CB -0.758 37.781 38.487 0.087 0.000 1.030 16 N HN 0.640 nan 8.380 nan 0.000 0.422 17 Y N 1.525 121.807 120.300 -0.030 0.000 2.207 17 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 17 Y C 2.309 178.120 175.900 -0.148 0.000 1.156 17 Y CA 1.204 59.261 58.100 -0.071 0.000 1.182 17 Y CB -0.426 37.991 38.460 -0.072 0.000 0.979 17 Y HN 0.053 nan 8.280 nan 0.000 0.521 18 L N -0.318 120.791 121.223 -0.191 0.000 2.017 18 L HA -0.218 4.122 4.340 0.000 0.000 0.208 18 L C 2.679 179.129 176.870 -0.700 0.000 1.073 18 L CA 2.052 56.558 54.840 -0.556 0.000 0.745 18 L CB -0.760 40.997 42.059 -0.503 0.000 0.894 18 L HN 0.514 nan 8.230 nan 0.000 0.432 19 S N -1.325 114.216 115.700 -0.266 0.000 2.382 19 S HA -0.200 4.270 4.470 0.000 0.000 0.228 19 S C 1.543 176.117 174.600 -0.045 0.000 1.027 19 S CA 1.252 59.444 58.200 -0.014 0.000 0.991 19 S CB -0.433 62.946 63.200 0.299 0.000 0.823 19 S HN 0.431 nan 8.310 nan 0.000 0.469 20 D N 1.141 121.468 120.400 -0.122 0.000 2.144 20 D HA -0.052 4.588 4.640 0.000 0.000 0.200 20 D C 2.152 178.334 176.300 -0.196 0.000 0.978 20 D CA 1.110 55.040 54.000 -0.117 0.000 0.833 20 D CB -0.461 40.267 40.800 -0.119 0.000 0.961 20 D HN 0.353 nan 8.370 nan 0.000 0.470 21 Q N 0.045 119.600 119.800 -0.410 0.000 2.096 21 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 21 Q C 2.067 177.962 176.000 -0.176 0.000 0.982 21 Q CA 1.276 56.821 55.803 -0.430 0.000 0.850 21 Q CB -0.600 27.716 28.738 -0.703 0.000 0.901 21 Q HN 0.401 nan 8.270 nan 0.000 0.422 22 F N -0.640 119.197 119.950 -0.188 0.000 2.102 22 F HA -0.189 4.338 4.527 0.000 0.000 0.298 22 F C 2.031 177.780 175.800 -0.085 0.000 1.105 22 F CA 0.503 58.421 58.000 -0.138 0.000 1.239 22 F CB -0.114 38.800 39.000 -0.143 0.000 0.991 22 F HN 0.080 nan 8.300 nan 0.000 0.474 23 I N 0.150 120.807 120.570 0.145 0.000 2.127 23 I HA -0.318 3.852 4.170 0.000 0.000 0.241 23 I C 1.582 177.719 176.117 0.033 0.000 1.075 23 I CA 1.441 62.784 61.300 0.072 0.000 1.334 23 I CB -0.642 37.390 38.000 0.054 0.000 1.040 23 I HN 0.070 nan 8.210 nan 0.000 0.405 24 D N 0.137 120.539 120.400 0.004 0.000 2.378 24 D HA -0.162 4.479 4.640 0.000 0.000 0.222 24 D C 1.784 178.084 176.300 -0.002 0.000 0.980 24 D CA 0.927 54.922 54.000 -0.009 0.000 0.907 24 D CB -0.091 40.687 40.800 -0.035 0.000 0.899 24 D HN 0.288 nan 8.370 nan 0.000 0.527 25 Q N -0.198 119.612 119.800 0.018 0.000 2.194 25 Q HA 0.135 4.475 4.340 0.000 0.000 0.214 25 Q C -0.250 175.761 176.000 0.018 0.000 0.838 25 Q CA -0.071 55.745 55.803 0.022 0.000 0.972 25 Q CB 0.124 28.887 28.738 0.043 0.000 1.131 25 Q HN 0.031 nan 8.270 nan 0.000 0.498 26 N N -1.229 117.480 118.700 0.016 0.000 2.776 26 N HA -0.152 4.588 4.740 0.000 0.000 0.249 26 N C -1.767 173.729 175.510 -0.025 0.000 1.111 26 N CA 0.673 53.722 53.050 -0.002 0.000 0.711 26 N CB -1.242 37.240 38.487 -0.009 0.000 1.065 26 N HN 0.055 nan 8.380 nan 0.000 0.556 27 V N 1.719 121.618 119.914 -0.024 0.000 2.370 27 V HA 0.377 4.497 4.120 0.000 0.000 0.283 27 V C 0.765 176.775 176.094 -0.139 0.000 1.023 27 V CA -0.598 61.628 62.300 -0.124 0.000 0.857 27 V CB 1.513 33.197 31.823 -0.232 0.000 0.985 27 V HN 0.144 nan 8.190 nan 0.000 0.443 28 R N 3.780 124.201 120.500 -0.131 0.000 2.308 28 R HA 0.618 4.958 4.340 0.000 0.000 0.325 28 R C 0.009 176.243 176.300 -0.110 0.000 1.161 28 R CA -0.059 55.997 56.100 -0.073 0.000 1.022 28 R CB 0.932 31.219 30.300 -0.022 0.000 1.091 28 R HN 0.778 nan 8.270 nan 0.000 0.497 29 A N 2.048 124.818 122.820 -0.084 0.000 2.312 29 A HA 0.469 4.789 4.320 0.000 0.000 0.328 29 A C 0.003 177.671 177.584 0.140 0.000 1.158 29 A CA -0.534 51.499 52.037 -0.007 0.000 0.821 29 A CB 1.659 20.681 19.000 0.035 0.000 1.170 29 A HN 0.521 nan 8.150 nan 0.000 0.490 30 T N 0.418 115.056 114.554 0.140 0.000 2.856 30 T HA 0.596 4.946 4.350 0.000 0.000 0.283 30 T C -0.598 174.129 174.700 0.045 0.000 1.008 30 T CA -0.668 61.487 62.100 0.093 0.000 0.997 30 T CB 0.779 69.673 68.868 0.042 0.000 0.992 30 T HN 0.817 nan 8.240 nan 0.000 0.454 31 K N 4.484 124.844 120.400 -0.067 0.000 2.376 31 K HA 0.637 4.957 4.320 0.000 0.000 0.257 31 K C -1.538 174.925 176.600 -0.228 0.000 0.939 31 K CA -0.870 55.219 56.287 -0.330 0.000 0.809 31 K CB 0.973 33.163 32.500 -0.516 0.000 1.121 31 K HN 0.409 nan 8.250 nan 0.000 0.425 32 L N 2.295 123.372 121.223 -0.243 0.000 2.334 32 L HA 0.472 4.812 4.340 0.000 0.000 0.272 32 L C -0.177 176.598 176.870 -0.158 0.000 1.020 32 L CA -0.612 54.141 54.840 -0.145 0.000 0.812 32 L CB 1.725 43.729 42.059 -0.092 0.000 1.264 32 L HN 0.772 nan 8.230 nan 0.000 0.439 33 S N -0.618 115.023 115.700 -0.100 0.000 2.437 33 S HA 0.902 5.372 4.470 0.000 0.000 0.305 33 S C -0.093 174.477 174.600 -0.051 0.000 1.109 33 S CA -0.425 57.728 58.200 -0.078 0.000 1.099 33 S CB 1.103 64.268 63.200 -0.058 0.000 1.004 33 S HN 0.788 nan 8.310 nan 0.000 0.475 34 T N -0.789 113.741 114.554 -0.040 0.000 2.693 34 T HA 0.866 5.216 4.350 0.000 0.000 0.278 34 T C -0.091 174.601 174.700 -0.014 0.000 0.994 34 T CA -0.534 61.551 62.100 -0.024 0.000 1.033 34 T CB 1.144 70.000 68.868 -0.020 0.000 1.342 34 T HN 0.968 nan 8.240 nan 0.000 0.538 35 T N -2.876 111.673 114.554 -0.008 0.000 2.906 35 T HA 0.863 5.213 4.350 0.000 0.000 0.295 35 T C -0.086 174.616 174.700 0.002 0.000 1.075 35 T CA -0.205 61.894 62.100 -0.003 0.000 1.005 35 T CB 1.506 70.369 68.868 -0.007 0.000 1.136 35 T HN 1.532 nan 8.240 nan 0.000 0.498 36 G N -1.178 107.628 108.800 0.009 0.000 2.488 36 G HA2 0.788 4.748 3.960 0.000 0.000 0.301 36 G HA3 0.788 4.748 3.960 0.000 0.000 0.301 36 G C -0.001 174.916 174.900 0.029 0.000 1.339 36 G CA 0.017 45.126 45.100 0.016 0.000 0.803 36 G HN 2.138 nan 8.290 nan 0.000 0.482 37 G N -1.816 107.010 108.800 0.044 0.000 2.795 37 G HA2 0.152 4.112 3.960 0.000 0.000 0.664 37 G HA3 0.152 4.112 3.960 0.000 0.000 0.664 37 G C 0.582 175.543 174.900 0.102 0.000 1.381 37 G CA 0.438 45.588 45.100 0.083 0.000 0.853 37 G HN 1.698 nan 8.290 nan 0.000 0.545 38 F N -0.081 119.872 119.950 0.005 0.000 2.161 38 F HA 0.005 4.532 4.527 0.000 0.000 0.300 38 F C 2.421 178.223 175.800 0.003 0.000 1.089 38 F CA 2.274 60.276 58.000 0.004 0.000 1.282 38 F CB 0.030 39.032 39.000 0.003 0.000 1.010 38 F HN 0.277 nan 8.300 nan 0.000 0.485 39 L N 0.070 121.376 121.223 0.138 0.000 2.567 39 L HA 0.111 4.451 4.340 0.000 0.000 0.225 39 L C 0.800 177.668 176.870 -0.004 0.000 1.119 39 L CA 0.736 55.613 54.840 0.062 0.000 0.871 39 L CB -1.341 40.784 42.059 0.111 0.000 1.036 39 L HN 0.264 nan 8.230 nan 0.000 0.459 40 Q N -0.090 119.704 119.800 -0.010 0.000 2.459 40 Q HA -0.173 4.167 4.340 0.000 0.000 0.314 40 Q C -0.326 175.671 176.000 -0.004 0.000 1.432 40 Q CA 0.380 56.172 55.803 -0.020 0.000 0.823 40 Q CB -1.022 27.687 28.738 -0.049 0.000 1.124 40 Q HN 0.377 nan 8.270 nan 0.000 0.392 41 S N -1.135 114.571 115.700 0.011 0.000 2.664 41 S HA 0.736 5.206 4.470 0.000 0.000 0.304 41 S C 0.326 174.932 174.600 0.010 0.000 1.099 41 S CA -0.308 57.899 58.200 0.012 0.000 1.003 41 S CB 1.789 65.002 63.200 0.022 0.000 1.092 41 S HN 0.507 nan 8.310 nan 0.000 0.525 42 G N 1.891 110.695 108.800 0.007 0.000 2.340 42 G HA2 0.356 4.316 3.960 0.000 0.000 0.245 42 G HA3 0.356 4.316 3.960 0.000 0.000 0.245 42 G C -0.070 174.835 174.900 0.008 0.000 1.294 42 G CA -0.213 44.889 45.100 0.003 0.000 0.896 42 G HN 0.706 nan 8.290 nan 0.000 0.522 43 N N -0.413 118.291 118.700 0.006 0.000 3.439 43 N HA 0.714 5.455 4.740 0.000 0.000 0.343 43 N C -0.604 174.903 175.510 -0.004 0.000 1.597 43 N CA -0.448 52.610 53.050 0.013 0.000 0.733 43 N CB 1.505 40.008 38.487 0.026 0.000 1.973 43 N HN 0.589 nan 8.380 nan 0.000 0.646 44 T N -2.439 112.115 114.554 0.001 0.000 2.916 44 T HA 0.662 5.012 4.350 0.000 0.000 0.305 44 T C -1.265 173.405 174.700 -0.050 0.000 1.119 44 T CA -0.486 61.574 62.100 -0.067 0.000 1.008 44 T CB 1.045 69.832 68.868 -0.134 0.000 1.129 44 T HN 0.515 nan 8.240 nan 0.000 0.480 45 T N 3.453 117.932 114.554 -0.125 0.000 2.895 45 T HA 0.728 5.078 4.350 0.000 0.000 0.283 45 T C -0.957 173.636 174.700 -0.179 0.000 1.014 45 T CA -0.349 61.726 62.100 -0.042 0.000 1.037 45 T CB 0.761 69.619 68.868 -0.018 0.000 1.006 45 T HN 0.536 nan 8.240 nan 0.000 0.468 49 G N 6.883 115.674 108.800 -0.014 0.000 2.364 49 G HA2 0.636 4.596 3.960 0.000 0.000 0.267 49 G HA3 0.636 4.596 3.960 0.000 0.000 0.267 49 G C -0.652 174.173 174.900 -0.126 0.000 1.233 49 G CA -0.039 45.058 45.100 -0.004 0.000 0.885 49 G HN 0.402 nan 8.290 nan 0.000 0.490 50 I N 0.910 121.377 120.570 -0.173 0.000 2.842 50 I HA 0.210 4.380 4.170 0.000 0.000 0.297 50 I C -0.462 175.537 176.117 -0.198 0.000 1.380 50 I CA -0.880 60.304 61.300 -0.194 0.000 1.018 50 I CB 2.341 40.252 38.000 -0.149 0.000 1.311 50 I HN 0.677 nan 8.210 nan 0.000 0.439 51 E N 5.442 125.524 120.200 -0.197 0.000 2.376 51 E HA 0.001 4.351 4.350 0.000 0.000 0.266 51 E C 0.483 177.019 176.600 -0.107 0.000 1.009 51 E CA -0.127 56.176 56.400 -0.161 0.000 0.902 51 E CB 1.016 30.629 29.700 -0.145 0.000 0.972 51 E HN 0.666 nan 8.360 nan 0.000 0.439 52 E N 2.478 122.626 120.200 -0.086 0.000 2.136 52 E HA -0.304 4.046 4.350 0.000 0.000 0.202 52 E C 0.933 177.503 176.600 -0.050 0.000 1.019 52 E CA 2.188 58.552 56.400 -0.059 0.000 0.819 52 E CB 0.168 29.840 29.700 -0.046 0.000 0.739 52 E HN 0.555 nan 8.360 nan 0.000 0.458 53 E N -0.135 120.034 120.200 -0.053 0.000 2.209 53 E HA -0.149 4.201 4.350 0.000 0.000 0.196 53 E C 1.834 178.409 176.600 -0.041 0.000 0.993 53 E CA 1.048 57.423 56.400 -0.042 0.000 0.819 53 E CB -0.044 29.631 29.700 -0.042 0.000 0.745 53 E HN 0.236 nan 8.360 nan 0.000 0.477 54 R N -0.201 120.267 120.500 -0.052 0.000 2.312 54 R HA 0.139 4.479 4.340 0.000 0.000 0.205 54 R C 1.868 178.142 176.300 -0.043 0.000 0.904 54 R CA 0.011 56.082 56.100 -0.049 0.000 1.052 54 R CB 0.227 30.488 30.300 -0.064 0.000 1.014 54 R HN 0.028 nan 8.270 nan 0.000 0.503 55 V N 2.267 122.156 119.914 -0.043 0.000 2.250 55 V HA -0.234 3.886 4.120 0.000 0.000 0.250 55 V C -0.876 175.209 176.094 -0.016 0.000 1.060 55 V CA 2.161 64.441 62.300 -0.033 0.000 1.030 55 V CB -1.024 30.782 31.823 -0.028 0.000 0.643 55 V HN 0.235 nan 8.190 nan 0.000 0.445 56 P HA -0.167 nan 4.420 nan 0.000 0.218 56 P C 1.603 178.905 177.300 0.003 0.000 1.148 56 P CA 1.592 64.691 63.100 -0.002 0.000 0.822 56 P CB 0.006 31.703 31.700 -0.005 0.000 0.784 57 E N 0.105 120.304 120.200 -0.002 0.000 2.023 57 E HA -0.167 4.183 4.350 0.000 0.000 0.196 57 E C 1.857 178.471 176.600 0.023 0.000 1.003 57 E CA 1.594 57.997 56.400 0.005 0.000 0.809 57 E CB -0.591 29.106 29.700 -0.005 0.000 0.755 57 E HN -0.088 nan 8.360 nan 0.000 0.449 58 V N 1.078 121.002 119.914 0.017 0.000 2.278 58 V HA -0.298 3.822 4.120 0.000 0.000 0.251 58 V C 2.576 178.719 176.094 0.080 0.000 1.062 58 V CA 1.703 64.034 62.300 0.052 0.000 1.038 58 V CB -0.556 31.256 31.823 -0.019 0.000 0.646 58 V HN 0.309 nan 8.190 nan 0.000 0.447 59 L N -0.278 120.971 121.223 0.043 0.000 2.042 59 L HA -0.176 4.164 4.340 0.000 0.000 0.210 59 L C 2.492 179.390 176.870 0.047 0.000 1.076 59 L CA 2.033 56.901 54.840 0.046 0.000 0.749 59 L CB -0.899 41.177 42.059 0.028 0.000 0.893 59 L HN 0.363 nan 8.230 nan 0.000 0.432 60 E N -0.109 120.113 120.200 0.037 0.000 2.077 60 E HA -0.194 4.156 4.350 0.000 0.000 0.193 60 E C 2.193 178.816 176.600 0.039 0.000 0.989 60 E CA 1.316 57.735 56.400 0.032 0.000 0.800 60 E CB -0.254 29.459 29.700 0.022 0.000 0.746 60 E HN 0.478 nan 8.360 nan 0.000 0.452 61 I N 0.211 120.809 120.570 0.045 0.000 2.208 61 I HA -0.300 3.870 4.170 0.000 0.000 0.245 61 I C 2.241 178.345 176.117 -0.023 0.000 1.097 61 I CA 1.111 62.422 61.300 0.019 0.000 1.363 61 I CB -0.404 37.636 38.000 0.066 0.000 1.051 61 I HN 0.152 nan 8.210 nan 0.000 0.413 62 I N 0.733 121.310 120.570 0.012 0.000 2.163 62 I HA -0.288 3.882 4.170 0.000 0.000 0.240 62 I C 2.688 178.825 176.117 0.033 0.000 1.081 62 I CA 1.353 62.645 61.300 -0.014 0.000 1.353 62 I CB -0.486 37.541 38.000 0.045 0.000 1.054 62 I HN 0.174 nan 8.210 nan 0.000 0.407 63 K N 1.746 122.184 120.400 0.062 0.000 2.089 63 K HA -0.245 4.076 4.320 0.000 0.000 0.210 63 K C 2.090 178.806 176.600 0.193 0.000 1.048 63 K CA 1.815 58.162 56.287 0.101 0.000 0.926 63 K CB -0.014 32.524 32.500 0.064 0.000 0.714 63 K HN 0.217 nan 8.250 nan 0.000 0.448 64 K N -0.448 120.043 120.400 0.152 0.000 2.097 64 K HA -0.078 4.242 4.320 0.000 0.000 0.205 64 K C 2.076 178.815 176.600 0.231 0.000 1.050 64 K CA 1.165 57.582 56.287 0.217 0.000 0.938 64 K CB -0.043 32.532 32.500 0.125 0.000 0.718 64 K HN 0.233 nan 8.250 nan 0.000 0.442 65 A N 0.884 123.788 122.820 0.140 0.000 2.072 65 A HA -0.041 4.279 4.320 0.000 0.000 0.216 65 A C 1.725 179.301 177.584 -0.014 0.000 1.156 65 A CA 1.393 53.522 52.037 0.154 0.000 0.701 65 A CB 0.075 19.127 19.000 0.088 0.000 0.816 65 A HN 0.311 nan 8.150 nan 0.000 0.458 66 S N -0.806 114.860 115.700 -0.056 0.000 2.911 66 S HA 0.117 4.587 4.470 0.000 0.000 0.261 66 S C 0.380 174.904 174.600 -0.125 0.000 1.021 66 S CA -0.228 57.910 58.200 -0.102 0.000 1.222 66 S CB -0.911 62.275 63.200 -0.023 0.000 1.171 66 S HN 0.746 nan 8.310 nan 0.000 0.669 67 H N 1.430 120.499 119.070 -0.003 0.000 2.913 67 H HA 0.227 4.783 4.556 0.000 0.000 0.365 67 H C -0.513 174.807 175.328 -0.013 0.000 1.155 67 H CA 0.435 56.480 56.048 -0.005 0.000 1.417 67 H CB -0.219 29.538 29.762 -0.009 0.000 1.386 67 H HN 0.022 nan 8.280 nan 0.000 0.614 68 T N 3.330 117.954 114.554 0.118 0.000 2.916 68 T HA 0.390 4.740 4.350 0.000 0.000 0.303 68 T C 0.411 175.180 174.700 0.115 0.000 1.025 68 T CA -0.331 61.803 62.100 0.056 0.000 1.142 68 T CB 0.276 69.173 68.868 0.048 0.000 0.947 68 T HN 0.656 nan 8.240 nan 0.000 0.544 69 R N 1.245 121.760 120.500 0.024 0.000 2.829 69 R HA 0.658 4.998 4.340 0.000 0.000 0.267 69 R C -1.455 174.820 176.300 -0.043 0.000 1.051 69 R CA -1.054 55.061 56.100 0.025 0.000 0.927 69 R CB 1.066 31.404 30.300 0.064 0.000 1.292 69 R HN 0.456 nan 8.270 nan 0.000 0.445 70 E N 0.070 120.225 120.200 -0.076 0.000 2.195 70 E HA 0.380 4.730 4.350 0.000 0.000 0.271 70 E C -0.989 175.493 176.600 -0.197 0.000 0.923 70 E CA -0.643 55.672 56.400 -0.142 0.000 0.790 70 E CB 1.752 31.345 29.700 -0.179 0.000 1.155 70 E HN 0.393 nan 8.360 nan 0.000 0.402 71 E N 1.401 121.470 120.200 -0.217 0.000 2.423 71 E HA 0.388 4.738 4.350 0.000 0.000 0.269 71 E C -0.982 175.446 176.600 -0.287 0.000 0.948 71 E CA -0.809 55.459 56.400 -0.220 0.000 0.802 71 E CB 1.304 30.949 29.700 -0.090 0.000 1.339 71 E HN 0.217 nan 8.360 nan 0.000 0.445 75 P HA 0.589 nan 4.420 nan 0.000 0.271 75 P C -0.430 176.878 177.300 0.013 0.000 1.220 75 P CA -0.274 62.837 63.100 0.018 0.000 0.768 75 P CB 0.600 32.310 31.700 0.017 0.000 0.848 90 P HA 0.498 nan 4.420 nan 0.000 0.267 90 P C -0.445 176.913 177.300 0.096 0.000 1.195 90 P CA 0.314 63.424 63.100 0.017 0.000 0.773 90 P CB 1.295 32.945 31.700 -0.084 0.000 0.837 91 I N 0.065 120.765 120.570 0.218 0.000 2.894 91 I HA 0.297 4.467 4.170 0.000 0.000 0.302 91 I C -0.778 175.516 176.117 0.295 0.000 1.188 91 I CA -1.017 60.429 61.300 0.244 0.000 1.014 91 I CB 2.077 40.143 38.000 0.110 0.000 1.242 91 I HN 0.092 nan 8.210 nan 0.000 0.430 92 K N 4.815 125.301 120.400 0.143 0.000 2.316 92 K HA 0.569 4.889 4.320 0.000 0.000 0.289 92 K C -1.365 175.173 176.600 -0.103 0.000 1.070 92 K CA -0.313 55.859 56.287 -0.191 0.000 0.928 92 K CB 0.809 33.139 32.500 -0.283 0.000 1.039 92 K HN 0.450 nan 8.250 nan 0.000 0.480 93 V N 3.608 123.453 119.914 -0.115 0.000 2.680 93 V HA 0.210 4.330 4.120 0.000 0.000 0.309 93 V C -0.195 175.849 176.094 -0.083 0.000 1.052 93 V CA -0.970 61.289 62.300 -0.068 0.000 0.908 93 V CB 1.747 33.552 31.823 -0.030 0.000 1.001 93 V HN 0.722 nan 8.190 nan 0.000 0.431 94 Q N 2.939 122.703 119.800 -0.060 0.000 2.259 94 Q HA 0.694 5.034 4.340 0.000 0.000 0.249 94 Q C -0.948 175.027 176.000 -0.043 0.000 0.914 94 Q CA -0.339 55.431 55.803 -0.054 0.000 0.904 94 Q CB 1.792 30.506 28.738 -0.041 0.000 1.213 94 Q HN 0.805 nan 8.270 nan 0.000 0.428 95 V N 0.044 119.930 119.914 -0.047 0.000 3.188 95 V HA 0.923 5.043 4.120 0.000 0.000 0.305 95 V C 0.187 176.249 176.094 -0.052 0.000 1.232 95 V CA 0.020 62.293 62.300 -0.045 0.000 1.043 95 V CB 0.882 32.671 31.823 -0.056 0.000 1.068 95 V HN 1.155 nan 8.190 nan 0.000 0.439 96 G N 0.229 109.000 108.800 -0.048 0.000 2.539 96 G HA2 0.455 4.415 3.960 0.000 0.000 0.256 96 G HA3 0.455 4.415 3.960 0.000 0.000 0.256 96 G C 0.999 175.884 174.900 -0.025 0.000 1.233 96 G CA 0.482 45.547 45.100 -0.057 0.000 0.936 96 G HN 3.374 nan 8.290 nan 0.000 0.571 97 G N -2.062 106.725 108.800 -0.022 0.000 3.055 97 G HA2 0.569 4.529 3.960 0.000 0.000 0.686 97 G HA3 0.569 4.529 3.960 0.000 0.000 0.686 97 G C -0.130 174.787 174.900 0.027 0.000 1.087 97 G CA 0.830 45.938 45.100 0.015 0.000 0.779 97 G HN 2.734 nan 8.290 nan 0.000 0.599 98 A N 1.035 123.881 122.820 0.042 0.000 2.435 98 A HA 1.103 5.424 4.320 0.000 0.000 0.296 98 A C 0.229 177.847 177.584 0.056 0.000 1.147 98 A CA 0.240 52.310 52.037 0.055 0.000 0.775 98 A CB 2.334 21.369 19.000 0.058 0.000 1.340 98 A HN 2.510 nan 8.150 nan 0.000 0.427 99 T N -1.017 113.575 114.554 0.064 0.000 3.032 99 T HA 0.598 4.948 4.350 0.000 0.000 0.312 99 T C -1.354 173.385 174.700 0.066 0.000 1.078 99 T CA 0.041 62.175 62.100 0.057 0.000 1.028 99 T CB 0.800 69.698 68.868 0.050 0.000 1.091 99 T HN 2.264 nan 8.240 nan 0.000 0.457 100 V N 5.603 125.551 119.914 0.058 0.000 3.012 100 V HA 0.890 5.010 4.120 0.000 0.000 0.307 100 V C -1.916 174.206 176.094 0.047 0.000 1.166 100 V CA -1.133 61.205 62.300 0.063 0.000 0.974 100 V CB 1.842 33.706 31.823 0.069 0.000 1.040 100 V HN 1.162 nan 8.190 nan 0.000 0.428 101 L N 4.351 125.601 121.223 0.045 0.000 2.431 101 L HA 0.944 5.284 4.340 0.000 0.000 0.266 101 L C -0.697 176.191 176.870 0.029 0.000 0.978 101 L CA -0.968 53.892 54.840 0.033 0.000 0.822 101 L CB 1.742 43.819 42.059 0.031 0.000 1.310 101 L HN 0.764 nan 8.230 nan 0.000 0.409 102 V N 4.593 124.519 119.914 0.020 0.000 2.417 102 V HA 0.636 4.756 4.120 0.000 0.000 0.291 102 V C -0.411 175.689 176.094 0.010 0.000 1.024 102 V CA -0.286 62.021 62.300 0.012 0.000 0.861 102 V CB 1.549 33.375 31.823 0.004 0.000 0.985 102 V HN 0.755 nan 8.190 nan 0.000 0.436 103 L N 6.703 127.932 121.223 0.010 0.000 2.322 103 L HA 0.737 5.077 4.340 0.000 0.000 0.269 103 L C -2.323 174.551 176.870 0.007 0.000 1.012 103 L CA -2.236 52.610 54.840 0.010 0.000 0.815 103 L CB 1.914 43.981 42.059 0.014 0.000 1.295 103 L HN 0.400 nan 8.230 nan 0.000 0.438 104 P HA 0.118 nan 4.420 nan 0.000 0.272 104 P C -0.952 176.356 177.300 0.013 0.000 1.230 104 P CA -0.151 62.953 63.100 0.006 0.000 0.788 104 P CB 1.924 33.628 31.700 0.007 0.000 0.949 105 V N 0.008 119.932 119.914 0.017 0.000 2.709 105 V HA 0.323 4.443 4.120 0.000 0.000 0.308 105 V C 0.433 176.546 176.094 0.031 0.000 1.062 105 V CA -0.487 61.832 62.300 0.031 0.000 0.901 105 V CB 1.834 33.690 31.823 0.055 0.000 1.003 105 V HN 0.272 nan 8.190 nan 0.000 0.425 106 D N 2.618 123.036 120.400 0.030 0.000 2.149 106 D HA 0.058 4.698 4.640 0.000 0.000 0.201 106 D C 0.683 177.006 176.300 0.037 0.000 0.972 106 D CA 1.517 55.533 54.000 0.027 0.000 0.835 106 D CB 0.356 41.169 40.800 0.020 0.000 0.966 106 D HN 0.793 nan 8.370 nan 0.000 0.476 107 Q N -0.906 118.923 119.800 0.049 0.000 2.353 107 Q HA 0.342 4.682 4.340 0.000 0.000 0.275 107 Q C -2.026 174.029 176.000 0.092 0.000 1.029 107 Q CA -0.679 55.161 55.803 0.061 0.000 0.848 107 Q CB 1.712 30.467 28.738 0.029 0.000 1.390 107 Q HN 0.026 nan 8.270 nan 0.000 0.401 108 F N 2.701 122.615 119.950 -0.060 0.000 2.547 108 F HA 0.578 5.105 4.527 0.000 0.000 0.316 108 F C -1.288 174.432 175.800 -0.132 0.000 1.121 108 F CA -0.301 57.643 58.000 -0.092 0.000 0.911 108 F CB 1.701 40.654 39.000 -0.077 0.000 1.179 108 F HN 0.448 nan 8.300 nan 0.000 0.443 109 E N 5.302 124.933 120.200 -0.949 0.000 2.293 109 E HA 0.341 4.691 4.350 0.000 0.000 0.270 109 E C -1.343 174.582 176.600 -1.124 0.000 0.879 109 E CA -0.890 55.016 56.400 -0.824 0.000 0.756 109 E CB 2.807 32.001 29.700 -0.844 0.000 1.208 109 E HN 0.631 nan 8.360 nan 0.000 0.428 110 R N 2.687 122.798 120.500 -0.649 0.000 2.514 110 R HA 0.518 4.858 4.340 0.000 0.000 0.301 110 R C -1.052 175.081 176.300 -0.279 0.000 0.962 110 R CA -0.331 55.501 56.100 -0.448 0.000 0.882 110 R CB 0.646 30.884 30.300 -0.103 0.000 1.143 110 R HN 0.259 nan 8.270 nan 0.000 0.452 111 F N 0.000 119.904 119.950 -0.076 0.000 2.286 111 F HA 0.000 4.527 4.527 0.000 0.000 0.279 111 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 111 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574