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 1l6l_1_6 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPAXQ 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 0.000 2 A C 0.000 177.586 177.584 0.003 0.000 0.000 2 A CA 0.000 52.039 52.037 0.003 0.000 0.000 2 A CB 0.000 19.002 19.000 0.003 0.000 0.000 3 K N -1.112 119.289 120.400 0.002 0.000 10.650 3 K HA -0.245 4.075 4.320 0.000 0.000 0.497 3 K C -0.413 176.189 176.600 0.003 0.000 0.451 3 K CA 2.140 58.428 56.287 0.002 0.000 1.788 3 K CB -1.270 31.231 32.500 0.002 0.000 0.796 3 K HN 0.470 nan 8.250 nan 0.000 1.210 4 E N 2.490 122.692 120.200 0.003 0.000 2.267 4 E HA 0.271 4.622 4.350 0.000 0.000 0.241 4 E C -1.799 174.804 176.600 0.006 0.000 0.950 4 E CA -1.343 55.060 56.400 0.005 0.000 0.776 4 E CB 1.162 30.865 29.700 0.004 0.000 1.207 4 E HN 0.237 nan 8.360 nan 0.000 0.436 5 P HA 0.061 nan 4.420 nan 0.000 0.331 5 P C -0.161 177.145 177.300 0.010 0.000 1.426 5 P CA -0.456 62.649 63.100 0.007 0.000 0.880 5 P CB 0.392 32.096 31.700 0.006 0.000 2.175 6 C N 0.423 119.729 119.300 0.010 0.000 2.663 6 C HA 0.245 4.705 4.460 0.000 0.000 0.379 6 C C 1.613 176.612 174.990 0.014 0.000 1.255 6 C CA 0.294 59.320 59.018 0.013 0.000 1.503 6 C CB -1.798 25.949 27.740 0.011 0.000 2.187 6 C HN 0.394 nan 8.230 nan 0.000 0.580 7 V N 2.039 121.963 119.914 0.018 0.000 3.051 7 V HA 0.025 4.145 4.120 0.000 0.000 0.244 7 V C 1.704 177.814 176.094 0.026 0.000 1.746 7 V CA 0.460 62.772 62.300 0.019 0.000 1.010 7 V CB -0.268 31.563 31.823 0.014 0.000 0.967 7 V HN 0.638 nan 8.190 nan 0.000 0.393 8 E N 0.851 121.064 120.200 0.023 0.000 2.150 8 E HA -0.064 4.287 4.350 0.000 0.000 0.193 8 E C 2.039 178.663 176.600 0.039 0.000 0.985 8 E CA 1.618 58.033 56.400 0.024 0.000 0.814 8 E CB -0.107 29.603 29.700 0.016 0.000 0.752 8 E HN 0.637 nan 8.360 nan 0.000 0.466 9 S N 0.613 116.339 115.700 0.043 0.000 2.470 9 S HA 0.033 4.503 4.470 0.000 0.000 0.225 9 S C 1.822 176.469 174.600 0.077 0.000 1.006 9 S CA 0.142 58.378 58.200 0.060 0.000 0.934 9 S CB 0.197 63.425 63.200 0.047 0.000 0.778 9 S HN 0.111 nan 8.310 nan 0.000 0.517 10 L N 0.723 121.985 121.223 0.065 0.000 2.068 10 L HA 0.101 4.441 4.340 0.000 0.000 0.204 10 L C 2.479 179.411 176.870 0.103 0.000 1.076 10 L CA 1.205 56.087 54.840 0.070 0.000 0.753 10 L CB -1.560 40.524 42.059 0.041 0.000 0.910 10 L HN 0.265 nan 8.230 nan 0.000 0.439 11 V N -0.699 119.271 119.914 0.092 0.000 2.358 11 V HA -0.126 3.994 4.120 0.000 0.000 0.246 11 V C 1.691 177.891 176.094 0.177 0.000 1.047 11 V CA 1.335 63.704 62.300 0.114 0.000 1.035 11 V CB 0.132 31.995 31.823 0.067 0.000 0.658 11 V HN 0.405 nan 8.190 nan 0.000 0.452 12 S N -0.219 115.573 115.700 0.154 0.000 4.087 12 S HA 0.282 4.752 4.470 0.000 0.000 0.213 12 S C 0.502 175.346 174.600 0.406 0.000 1.415 12 S CA 0.499 58.827 58.200 0.213 0.000 0.893 12 S CB -0.127 63.110 63.200 0.062 0.000 1.529 12 S HN 0.764 nan 8.310 nan 0.000 0.457 13 Q N 1.766 121.856 119.800 0.484 0.000 2.135 13 Q HA 0.040 4.380 4.340 0.000 0.000 0.175 13 Q C 0.655 176.711 176.000 0.094 0.000 0.703 13 Q CA -0.203 55.739 55.803 0.232 0.000 0.834 13 Q CB -0.330 28.505 28.738 0.161 0.000 1.229 13 Q HN 0.709 nan 8.270 nan 0.000 0.388 14 Y N 1.198 121.551 120.300 0.089 0.000 2.561 14 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 14 Y C 1.535 177.445 175.900 0.017 0.000 1.141 14 Y CA 1.207 59.326 58.100 0.031 0.000 1.303 14 Y CB 0.173 38.678 38.460 0.074 0.000 1.015 14 Y HN 0.335 nan 8.280 nan 0.000 0.547 15 F N -0.654 119.266 119.950 -0.051 0.000 2.333 15 F HA -0.123 4.404 4.527 0.000 0.000 0.300 15 F C 1.783 177.469 175.800 -0.190 0.000 1.083 15 F CA 1.039 58.965 58.000 -0.124 0.000 1.395 15 F CB -0.695 38.279 39.000 -0.044 0.000 1.056 15 F HN 0.018 nan 8.300 nan 0.000 0.529 16 Q N 0.686 119.923 119.800 -0.938 0.000 2.061 16 Q HA -0.061 4.279 4.340 0.000 0.000 0.195 16 Q C 2.203 177.919 176.000 -0.474 0.000 0.967 16 Q CA 1.778 57.154 55.803 -0.712 0.000 0.829 16 Q CB -0.446 27.840 28.738 -0.754 0.000 0.900 16 Q HN 0.395 nan 8.270 nan 0.000 0.450 17 T N 1.019 115.306 114.554 -0.444 0.000 2.759 17 T HA -0.156 4.194 4.350 0.000 0.000 0.269 17 T C 1.902 176.274 174.700 -0.547 0.000 1.042 17 T CA 1.251 63.146 62.100 -0.342 0.000 1.140 17 T CB -0.375 68.416 68.868 -0.127 0.000 0.864 17 T HN 0.103 nan 8.240 nan 0.000 0.455 18 V N 1.316 120.726 119.914 -0.839 0.000 2.490 18 V HA -0.170 3.950 4.120 0.000 0.000 0.250 18 V C 2.255 177.758 176.094 -0.986 0.000 1.061 18 V CA 2.212 63.979 62.300 -0.888 0.000 1.064 18 V CB -0.687 30.755 31.823 -0.634 0.000 0.670 18 V HN 0.568 nan 8.190 nan 0.000 0.461 19 T N -1.001 113.178 114.554 -0.625 0.000 3.044 19 T HA -0.006 4.344 4.350 0.000 0.000 0.255 19 T C 1.454 175.905 174.700 -0.415 0.000 1.073 19 T CA 0.746 62.577 62.100 -0.449 0.000 1.125 19 T CB -0.186 68.530 68.868 -0.254 0.000 0.908 19 T HN 0.483 nan 8.240 nan 0.000 0.480 20 D N 1.838 121.998 120.400 -0.400 0.000 2.104 20 D HA -0.111 4.529 4.640 0.000 0.000 0.194 20 D C 1.871 178.085 176.300 -0.145 0.000 0.994 20 D CA 1.335 55.199 54.000 -0.228 0.000 0.830 20 D CB -0.479 40.224 40.800 -0.162 0.000 0.959 20 D HN 0.700 nan 8.370 nan 0.000 0.452 21 Y N -0.627 119.636 120.300 -0.063 0.000 2.509 21 Y HA 0.208 4.758 4.550 0.000 0.000 0.293 21 Y C 2.184 178.067 175.900 -0.029 0.000 1.133 21 Y CA 0.760 58.839 58.100 -0.035 0.000 1.283 21 Y CB -0.677 37.770 38.460 -0.021 0.000 1.001 21 Y HN -0.127 nan 8.280 nan 0.000 0.555 22 G N 0.946 109.680 108.800 -0.110 0.000 2.511 22 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 22 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 22 G C 1.490 176.380 174.900 -0.017 0.000 1.133 22 G CA 0.070 45.158 45.100 -0.018 0.000 0.792 22 G HN 0.384 nan 8.290 nan 0.000 0.539 23 K N 0.600 120.970 120.400 -0.050 0.000 2.365 23 K HA -0.000 4.320 4.320 0.000 0.000 0.199 23 K C 1.520 178.118 176.600 -0.002 0.000 1.045 23 K CA 0.791 57.059 56.287 -0.032 0.000 0.962 23 K CB 0.121 32.591 32.500 -0.051 0.000 0.759 23 K HN 0.143 nan 8.250 nan 0.000 0.469 24 D N 1.175 121.588 120.400 0.022 0.000 2.178 24 D HA -0.117 4.523 4.640 0.000 0.000 0.202 24 D C 1.749 178.064 176.300 0.026 0.000 0.974 24 D CA 0.979 54.996 54.000 0.030 0.000 0.841 24 D CB 0.012 40.843 40.800 0.052 0.000 0.953 24 D HN 0.181 nan 8.370 nan 0.000 0.478 25 L N -0.041 121.202 121.223 0.032 0.000 2.313 25 L HA -0.016 4.324 4.340 0.000 0.000 0.214 25 L C 2.202 179.082 176.870 0.015 0.000 1.119 25 L CA 0.183 55.039 54.840 0.027 0.000 0.809 25 L CB -0.184 41.896 42.059 0.035 0.000 0.933 25 L HN -0.006 nan 8.230 nan 0.000 0.449 26 M N 0.276 119.882 119.600 0.009 0.000 2.229 26 M HA -0.164 4.316 4.480 0.000 0.000 0.264 26 M C 1.888 178.190 176.300 0.004 0.000 1.063 26 M CA 1.773 57.074 55.300 0.002 0.000 1.114 26 M CB -0.229 32.368 32.600 -0.006 0.000 1.387 26 M HN 0.138 nan 8.290 nan 0.000 0.420 27 E N -0.994 119.209 120.200 0.005 0.000 2.170 27 E HA -0.073 4.278 4.350 0.000 0.000 0.191 27 E C 1.539 178.144 176.600 0.008 0.000 0.981 27 E CA 0.460 56.863 56.400 0.006 0.000 0.830 27 E CB 0.036 29.739 29.700 0.005 0.000 0.775 27 E HN 0.306 nan 8.360 nan 0.000 0.470 28 K N 0.749 121.156 120.400 0.011 0.000 2.486 28 K HA 0.011 4.331 4.320 0.000 0.000 0.194 28 K C 1.797 178.404 176.600 0.011 0.000 1.033 28 K CA 0.285 56.579 56.287 0.012 0.000 1.004 28 K CB 0.383 32.891 32.500 0.014 0.000 0.798 28 K HN 0.067 nan 8.250 nan 0.000 0.495 29 V N 0.573 120.493 119.914 0.010 0.000 2.949 29 V HA 0.020 4.140 4.120 0.000 0.000 0.245 29 V C 0.675 176.774 176.094 0.009 0.000 1.086 29 V CA 0.783 63.088 62.300 0.010 0.000 1.097 29 V CB 0.049 31.877 31.823 0.009 0.000 0.762 29 V HN 0.109 nan 8.190 nan 0.000 0.470 30 K N 0.733 121.138 120.400 0.008 0.000 2.862 30 K HA 0.206 4.526 4.320 0.000 0.000 0.229 30 K C 0.844 177.449 176.600 0.009 0.000 1.107 30 K CA 0.645 56.937 56.287 0.008 0.000 1.222 30 K CB 0.164 32.668 32.500 0.006 0.000 1.067 30 K HN 0.668 nan 8.250 nan 0.000 0.464 31 S N -1.491 114.216 115.700 0.011 0.000 3.102 31 S HA 0.076 4.546 4.470 0.000 0.000 0.265 31 S C -1.224 173.384 174.600 0.014 0.000 1.072 31 S CA -0.301 57.906 58.200 0.012 0.000 0.946 31 S CB -0.390 62.816 63.200 0.010 0.000 0.901 31 S HN 0.064 nan 8.310 nan 0.000 0.437 32 P HA 0.097 nan 4.420 nan 0.000 0.226 32 P C -0.224 177.088 177.300 0.019 0.000 1.153 32 P CA 0.659 63.768 63.100 0.016 0.000 0.777 32 P CB -0.334 31.375 31.700 0.013 0.000 0.794 33 E N 1.853 122.064 120.200 0.018 0.000 2.480 33 E HA 0.064 4.414 4.350 0.000 0.000 0.258 33 E C 0.712 177.330 176.600 0.031 0.000 0.984 33 E CA -0.113 56.300 56.400 0.022 0.000 0.930 33 E CB -0.196 29.516 29.700 0.019 0.000 0.936 33 E HN 0.194 nan 8.360 nan 0.000 0.466 34 L N 0.405 121.652 121.223 0.041 0.000 3.833 34 L HA -0.322 4.018 4.340 0.000 0.000 0.447 34 L C 0.218 177.121 176.870 0.055 0.000 1.213 34 L CA 0.609 55.486 54.840 0.061 0.000 0.801 34 L CB -1.699 40.400 42.059 0.067 0.000 1.676 34 L HN 0.614 nan 8.230 nan 0.000 0.883 35 Q N 0.132 119.958 119.800 0.044 0.000 2.544 35 Q HA 0.507 4.847 4.340 0.000 0.000 0.194 35 Q C 1.557 177.585 176.000 0.047 0.000 1.104 35 Q CA 0.461 56.287 55.803 0.038 0.000 1.131 35 Q CB 1.127 29.882 28.738 0.028 0.000 1.210 35 Q HN 0.554 nan 8.270 nan 0.000 0.639 36 A N 0.897 123.739 122.820 0.038 0.000 1.841 36 A HA -0.238 4.082 4.320 0.000 0.000 0.216 36 A C 1.663 179.273 177.584 0.045 0.000 1.199 36 A CA 2.077 54.138 52.037 0.040 0.000 0.621 36 A CB -0.967 18.049 19.000 0.027 0.000 0.835 36 A HN 0.893 nan 8.150 nan 0.000 0.445 37 E N 0.679 120.898 120.200 0.031 0.000 2.333 37 E HA -0.044 4.306 4.350 0.000 0.000 0.198 37 E C 1.743 178.370 176.600 0.045 0.000 1.007 37 E CA 1.224 57.639 56.400 0.025 0.000 0.845 37 E CB -0.652 29.052 29.700 0.007 0.000 0.766 37 E HN 0.523 nan 8.360 nan 0.000 0.507 38 A N 1.563 124.413 122.820 0.050 0.000 2.014 38 A HA -0.081 4.239 4.320 0.000 0.000 0.218 38 A C 2.092 179.691 177.584 0.025 0.000 1.163 38 A CA 1.183 53.239 52.037 0.032 0.000 0.652 38 A CB -0.184 18.834 19.000 0.030 0.000 0.808 38 A HN 0.193 nan 8.150 nan 0.000 0.449 39 K N 0.324 120.802 120.400 0.129 0.000 2.186 39 K HA -0.045 4.275 4.320 0.000 0.000 0.202 39 K C 2.159 178.914 176.600 0.257 0.000 1.052 39 K CA 1.200 57.658 56.287 0.284 0.000 0.965 39 K CB -0.075 32.554 32.500 0.216 0.000 0.746 39 K HN 0.593 nan 8.250 nan 0.000 0.457 40 S N 0.211 115.992 115.700 0.135 0.000 2.474 40 S HA -0.155 4.315 4.470 0.000 0.000 0.235 40 S C 1.843 176.502 174.600 0.099 0.000 0.997 40 S CA 0.430 58.691 58.200 0.101 0.000 0.949 40 S CB -0.528 62.696 63.200 0.041 0.000 0.766 40 S HN 0.359 nan 8.310 nan 0.000 0.517 41 Y N 0.932 121.176 120.300 -0.093 0.000 2.242 41 Y HA -0.103 4.448 4.550 0.000 0.000 0.291 41 Y C 1.692 177.503 175.900 -0.148 0.000 1.137 41 Y CA 1.174 59.169 58.100 -0.175 0.000 1.181 41 Y CB -0.204 38.066 38.460 -0.317 0.000 0.989 41 Y HN 0.232 nan 8.280 nan 0.000 0.527 42 F N 0.783 120.861 119.950 0.214 0.000 2.161 42 F HA -0.229 4.298 4.527 0.000 0.000 0.300 42 F C 2.185 178.041 175.800 0.094 0.000 1.089 42 F CA 1.784 59.851 58.000 0.112 0.000 1.282 42 F CB -0.679 38.354 39.000 0.054 0.000 1.010 42 F HN 0.129 nan 8.300 nan 0.000 0.485 43 E N 0.227 120.583 120.200 0.260 0.000 2.047 43 E HA -0.191 4.159 4.350 0.000 0.000 0.191 43 E C 2.080 178.745 176.600 0.108 0.000 0.987 43 E CA 1.236 57.726 56.400 0.150 0.000 0.799 43 E CB -0.242 29.522 29.700 0.106 0.000 0.752 43 E HN 0.397 nan 8.360 nan 0.000 0.449 44 K N 0.780 121.233 120.400 0.088 0.000 2.147 44 K HA -0.096 4.224 4.320 0.000 0.000 0.205 44 K C 2.445 179.089 176.600 0.074 0.000 1.049 44 K CA 1.423 57.734 56.287 0.040 0.000 0.936 44 K CB -0.087 32.386 32.500 -0.045 0.000 0.722 44 K HN 0.085 nan 8.250 nan 0.000 0.446 45 S N 1.353 117.143 115.700 0.149 0.000 2.406 45 S HA -0.095 4.375 4.470 0.000 0.000 0.228 45 S C 1.732 176.395 174.600 0.106 0.000 1.020 45 S CA 0.837 59.129 58.200 0.154 0.000 0.965 45 S CB -0.079 63.239 63.200 0.196 0.000 0.798 45 S HN 0.217 nan 8.310 nan 0.000 0.488 46 K N 1.123 121.587 120.400 0.107 0.000 2.296 46 K HA 0.093 4.413 4.320 0.000 0.000 0.200 46 K C 1.672 178.303 176.600 0.052 0.000 1.048 46 K CA 0.954 57.287 56.287 0.077 0.000 0.966 46 K CB -0.070 32.478 32.500 0.080 0.000 0.754 46 K HN 0.533 nan 8.250 nan 0.000 0.466 47 E N 0.612 120.842 120.200 0.049 0.000 2.511 47 E HA -0.100 4.250 4.350 0.000 0.000 0.196 47 E C 1.150 177.764 176.600 0.023 0.000 1.066 47 E CA 0.498 56.916 56.400 0.030 0.000 0.871 47 E CB 0.262 29.976 29.700 0.023 0.000 0.863 47 E HN 0.340 nan 8.360 nan 0.000 0.520 48 Q N -0.735 119.083 119.800 0.030 0.000 2.313 48 Q HA 0.112 4.452 4.340 0.000 0.000 0.263 48 Q C 1.840 177.854 176.000 0.024 0.000 0.820 48 Q CA -0.221 55.596 55.803 0.024 0.000 0.974 48 Q CB 0.401 29.155 28.738 0.028 0.000 1.156 48 Q HN 0.158 nan 8.270 nan 0.000 0.517 49 L N 0.946 122.188 121.223 0.031 0.000 2.007 49 L HA -0.058 4.282 4.340 0.000 0.000 0.205 49 L C 1.773 178.654 176.870 0.018 0.000 1.073 49 L CA 2.032 56.888 54.840 0.027 0.000 0.744 49 L CB -0.716 41.365 42.059 0.036 0.000 0.898 49 L HN 0.196 nan 8.230 nan 0.000 0.435 50 T N 1.154 115.719 114.554 0.019 0.000 2.701 50 T HA -0.060 4.290 4.350 0.000 0.000 0.263 50 T C -0.594 174.109 174.700 0.005 0.000 1.040 50 T CA 1.536 63.643 62.100 0.012 0.000 1.147 50 T CB -1.115 67.761 68.868 0.013 0.000 0.865 50 T HN 0.262 nan 8.240 nan 0.000 0.426 51 P HA -0.006 nan 4.420 nan 0.000 0.223 51 P C 1.441 178.738 177.300 -0.005 0.000 1.144 51 P CA 0.431 63.531 63.100 -0.000 0.000 0.783 51 P CB -0.120 31.581 31.700 0.002 0.000 0.771 52 L N -0.837 120.385 121.223 -0.002 0.000 2.017 52 L HA -0.141 4.199 4.340 0.000 0.000 0.208 52 L C 1.861 178.724 176.870 -0.012 0.000 1.073 52 L CA 2.089 56.926 54.840 -0.005 0.000 0.745 52 L CB -1.003 41.057 42.059 0.001 0.000 0.894 52 L HN -0.138 nan 8.230 nan 0.000 0.432 53 I N -0.984 119.580 120.570 -0.010 0.000 2.716 53 I HA -0.085 4.085 4.170 0.000 0.000 0.259 53 I C 2.204 178.309 176.117 -0.021 0.000 1.172 53 I CA 0.696 61.987 61.300 -0.015 0.000 1.478 53 I CB -0.484 37.511 38.000 -0.010 0.000 1.104 53 I HN 0.086 nan 8.210 nan 0.000 0.439 54 K N 1.146 121.536 120.400 -0.017 0.000 2.283 54 K HA -0.131 4.189 4.320 0.000 0.000 0.202 54 K C 2.003 178.585 176.600 -0.030 0.000 1.048 54 K CA 0.992 57.267 56.287 -0.020 0.000 0.948 54 K CB -0.170 32.323 32.500 -0.012 0.000 0.742 54 K HN 0.150 nan 8.250 nan 0.000 0.458 55 K N -0.272 120.108 120.400 -0.033 0.000 2.362 55 K HA -0.050 4.270 4.320 0.000 0.000 0.200 55 K C 1.613 178.168 176.600 -0.075 0.000 1.046 55 K CA 0.966 57.225 56.287 -0.047 0.000 0.952 55 K CB -0.075 32.401 32.500 -0.040 0.000 0.753 55 K HN 0.153 nan 8.250 nan 0.000 0.466 56 A N 0.777 123.555 122.820 -0.070 0.000 2.076 56 A HA -0.097 4.223 4.320 0.000 0.000 0.220 56 A C 2.170 179.688 177.584 -0.110 0.000 1.160 56 A CA 1.705 53.688 52.037 -0.091 0.000 0.653 56 A CB -0.976 17.986 19.000 -0.063 0.000 0.801 56 A HN 0.547 nan 8.150 nan 0.000 0.455 57 G N -1.332 107.418 108.800 -0.084 0.000 2.421 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 57 G C 1.625 176.460 174.900 -0.109 0.000 1.171 57 G CA 1.631 46.685 45.100 -0.076 0.000 0.775 57 G HN 0.486 nan 8.290 nan 0.000 0.543 58 T N -0.317 114.162 114.554 -0.125 0.000 3.113 58 T HA 0.148 4.498 4.350 0.000 0.000 0.256 58 T C 1.783 176.246 174.700 -0.395 0.000 1.131 58 T CA 1.086 63.093 62.100 -0.154 0.000 1.074 58 T CB -0.033 68.787 68.868 -0.079 0.000 0.944 58 T HN 0.505 nan 8.240 nan 0.000 0.516 59 E N 0.780 120.718 120.200 -0.436 0.000 2.551 59 E HA 0.128 4.478 4.350 0.000 0.000 0.286 59 E C 2.201 178.282 176.600 -0.864 0.000 0.719 59 E CA 0.739 56.711 56.400 -0.713 0.000 1.509 59 E CB -0.247 29.239 29.700 -0.357 0.000 1.531 59 E HN 0.429 nan 8.360 nan 0.000 0.526 60 L N -0.189 120.795 121.223 -0.400 0.000 2.093 60 L HA -0.064 4.276 4.340 0.000 0.000 0.208 60 L C 2.312 179.113 176.870 -0.116 0.000 1.085 60 L CA 0.876 55.593 54.840 -0.205 0.000 0.755 60 L CB -0.654 41.353 42.059 -0.087 0.000 0.904 60 L HN -0.014 nan 8.230 nan 0.000 0.435 61 V N 1.218 121.060 119.914 -0.120 0.000 2.343 61 V HA -0.255 3.865 4.120 0.000 0.000 0.247 61 V C 2.504 178.593 176.094 -0.008 0.000 1.051 61 V CA 2.302 64.573 62.300 -0.050 0.000 1.036 61 V CB -1.112 30.681 31.823 -0.051 0.000 0.654 61 V HN 0.598 nan 8.190 nan 0.000 0.451 62 N N -0.011 118.664 118.700 -0.041 0.000 2.216 62 N HA -0.117 4.623 4.740 0.000 0.000 0.183 62 N C 1.497 177.244 175.510 0.396 0.000 1.017 62 N CA 1.282 54.399 53.050 0.111 0.000 0.861 62 N CB -0.162 38.375 38.487 0.084 0.000 0.986 62 N HN 0.335 nan 8.380 nan 0.000 0.428 63 F N 0.347 120.353 119.950 0.094 0.000 2.502 63 F HA 0.105 4.632 4.527 0.000 0.000 0.298 63 F C 1.820 177.679 175.800 0.098 0.000 1.111 63 F CA 0.011 58.058 58.000 0.077 0.000 1.445 63 F CB -1.069 37.847 39.000 -0.140 0.000 1.081 63 F HN 0.125 nan 8.300 nan 0.000 0.558 64 L N -0.207 121.155 121.223 0.231 0.000 2.046 64 L HA -0.181 4.159 4.340 0.000 0.000 0.208 64 L C 2.498 179.436 176.870 0.112 0.000 1.077 64 L CA 1.712 56.631 54.840 0.132 0.000 0.747 64 L CB -1.076 41.028 42.059 0.075 0.000 0.896 64 L HN 0.060 nan 8.230 nan 0.000 0.432 65 S N -2.160 113.584 115.700 0.073 0.000 2.500 65 S HA -0.146 4.324 4.470 0.000 0.000 0.239 65 S C 1.672 176.208 174.600 -0.106 0.000 0.989 65 S CA 0.795 58.966 58.200 -0.048 0.000 0.951 65 S CB -0.338 62.775 63.200 -0.145 0.000 0.759 65 S HN 0.580 nan 8.310 nan 0.000 0.523 66 Y N 0.390 120.674 120.300 -0.027 0.000 2.144 66 Y HA 0.240 4.790 4.550 0.000 0.000 0.279 66 Y C 0.743 176.755 175.900 0.186 0.000 1.099 66 Y CA 0.589 58.667 58.100 -0.036 0.000 1.087 66 Y CB -0.320 37.938 38.460 -0.337 0.000 1.007 66 Y HN 0.159 nan 8.280 nan 0.000 0.482 67 F N 0.761 120.834 119.950 0.205 0.000 2.462 67 F HA 0.257 4.784 4.527 0.000 0.000 0.354 67 F C 0.215 176.061 175.800 0.077 0.000 1.192 67 F CA -0.596 57.469 58.000 0.109 0.000 1.173 67 F CB 0.265 39.316 39.000 0.084 0.000 1.402 67 F HN -0.081 nan 8.300 nan 0.000 0.595 68 V N 0.629 120.684 119.914 0.235 0.000 3.151 68 V HA -0.029 4.091 4.120 0.000 0.000 0.235 68 V C 0.459 176.606 176.094 0.089 0.000 1.501 68 V CA -0.183 62.197 62.300 0.132 0.000 1.211 68 V CB 0.254 32.133 31.823 0.093 0.000 1.049 68 V HN 0.484 nan 8.190 nan 0.000 0.455 69 E N 1.657 121.909 120.200 0.086 0.000 2.465 69 E HA 0.321 4.671 4.350 0.000 0.000 0.260 69 E C -0.832 175.785 176.600 0.029 0.000 0.980 69 E CA 0.463 56.892 56.400 0.050 0.000 0.927 69 E CB 0.633 30.362 29.700 0.048 0.000 0.934 69 E HN 0.337 nan 8.360 nan 0.000 0.459 70 L N 0.956 122.190 121.223 0.019 0.000 2.161 70 L HA 0.768 5.108 4.340 0.000 0.000 0.248 70 L C 0.291 177.162 176.870 0.003 0.000 1.088 70 L CA -1.079 53.765 54.840 0.007 0.000 0.987 70 L CB 1.884 43.950 42.059 0.011 0.000 1.563 70 L HN 0.607 nan 8.230 nan 0.000 0.472 71 G N -0.927 107.873 108.800 -0.001 0.000 2.696 71 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 71 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 71 G C -1.716 173.183 174.900 -0.001 0.000 1.398 71 G CA -0.249 44.851 45.100 -0.001 0.000 0.920 71 G HN 0.364 nan 8.290 nan 0.000 0.492 72 T N 0.302 114.856 114.554 0.000 0.000 3.548 72 T HA 0.477 4.827 4.350 0.000 0.000 0.329 72 T C -1.143 173.557 174.700 0.000 0.000 0.960 72 T CA -0.498 61.603 62.100 0.000 0.000 1.041 72 T CB 0.859 69.728 68.868 0.002 0.000 1.065 72 T HN 0.927 nan 8.240 nan 0.000 0.459 73 Q N 4.097 123.896 119.800 -0.001 0.000 3.311 73 Q HA 0.246 4.586 4.340 0.000 0.000 0.254 73 Q C -2.770 173.230 176.000 -0.001 0.000 0.716 73 Q CA -1.024 54.778 55.803 -0.001 0.000 0.965 73 Q CB -0.397 28.341 28.738 -0.001 0.000 1.538 73 Q HN 0.652 nan 8.270 nan 0.000 0.372 74 P HA 0.718 nan 4.420 nan 0.000 0.282 74 P C -0.900 176.400 177.300 -0.001 0.000 1.262 74 P CA 0.009 63.108 63.100 -0.001 0.000 0.773 74 P CB 1.446 33.146 31.700 -0.001 0.000 0.879 77 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 77 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481