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_P DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEXKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPA 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 0.000 177.585 177.584 0.002 0.000 0.000 2 A CA 0.000 52.038 52.037 0.002 0.000 0.000 2 A CB 0.000 19.002 19.000 0.003 0.000 0.000 3 K N -0.833 119.568 120.400 0.001 0.000 6.796 3 K HA -0.239 4.081 4.320 -0.000 0.000 0.469 3 K C 0.321 176.922 176.600 0.000 0.000 0.368 3 K CA 2.255 58.542 56.287 0.001 0.000 1.945 3 K CB -1.198 31.303 32.500 0.000 0.000 0.693 3 K HN 0.809 nan 8.250 nan 0.000 0.773 4 E N 2.189 122.390 120.200 0.001 0.000 3.651 4 E HA 0.231 4.581 4.350 -0.000 0.000 0.220 4 E C -2.404 174.197 176.600 0.001 0.000 1.222 4 E CA -1.080 55.321 56.400 0.000 0.000 1.114 4 E CB 0.882 30.581 29.700 -0.000 0.000 1.278 4 E HN 0.161 nan 8.360 nan 0.000 0.412 5 P HA 0.166 nan 4.420 nan 0.000 0.288 5 P C -0.191 177.111 177.300 0.003 0.000 1.267 5 P CA -0.548 62.554 63.100 0.004 0.000 0.815 5 P CB 1.489 33.193 31.700 0.006 0.000 0.989 6 C N 3.572 122.874 119.300 0.004 0.000 2.687 6 C HA 0.099 4.559 4.460 -0.000 0.000 0.465 6 C C 1.911 176.904 174.990 0.005 0.000 1.304 6 C CA -0.344 58.675 59.018 0.002 0.000 1.620 6 C CB -2.250 25.491 27.740 0.001 0.000 2.212 6 C HN 0.549 nan 8.230 nan 0.000 0.616 7 V N 1.712 121.632 119.914 0.009 0.000 2.759 7 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 7 V C 2.204 178.306 176.094 0.014 0.000 1.080 7 V CA 2.248 64.559 62.300 0.019 0.000 1.101 7 V CB -0.323 31.515 31.823 0.025 0.000 0.698 7 V HN 0.789 nan 8.190 nan 0.000 0.477 8 E N 0.591 120.789 120.200 -0.004 0.000 2.209 8 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 8 E C 2.295 178.874 176.600 -0.034 0.000 0.993 8 E CA 1.573 57.957 56.400 -0.026 0.000 0.819 8 E CB -0.217 29.463 29.700 -0.032 0.000 0.745 8 E HN 0.872 nan 8.360 nan 0.000 0.477 9 S N 0.915 116.606 115.700 -0.015 0.000 2.371 9 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 9 S C 2.072 176.669 174.600 -0.005 0.000 1.029 9 S CA 0.600 58.793 58.200 -0.012 0.000 0.978 9 S CB -0.440 62.759 63.200 -0.001 0.000 0.833 9 S HN 0.174 nan 8.310 nan 0.000 0.466 10 L N 1.232 122.467 121.223 0.020 0.000 2.141 10 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 10 L C 2.608 179.525 176.870 0.080 0.000 1.094 10 L CA 0.612 55.490 54.840 0.064 0.000 0.763 10 L CB -0.645 41.465 42.059 0.084 0.000 0.908 10 L HN 0.239 nan 8.230 nan 0.000 0.437 11 V N -0.277 119.643 119.914 0.011 0.000 2.358 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 11 V C 2.626 178.409 176.094 -0.519 0.000 1.047 11 V CA 1.969 64.191 62.300 -0.129 0.000 1.035 11 V CB -0.523 31.261 31.823 -0.066 0.000 0.658 11 V HN 0.609 nan 8.190 nan 0.000 0.452 12 S N -0.632 114.915 115.700 -0.255 0.000 2.453 12 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 12 S C 1.844 176.377 174.600 -0.110 0.000 1.005 12 S CA 0.951 59.042 58.200 -0.182 0.000 0.949 12 S CB -0.318 62.831 63.200 -0.086 0.000 0.774 12 S HN 0.658 nan 8.310 nan 0.000 0.510 13 Q N 0.725 120.471 119.800 -0.089 0.000 2.020 13 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 13 Q C 2.125 178.150 176.000 0.043 0.000 0.982 13 Q CA 2.023 57.828 55.803 0.003 0.000 0.838 13 Q CB -0.498 28.271 28.738 0.052 0.000 0.899 13 Q HN 1.013 nan 8.270 nan 0.000 0.423 14 Y N -2.277 118.075 120.300 0.087 0.000 2.439 14 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 14 Y C 1.758 177.727 175.900 0.115 0.000 1.130 14 Y CA 0.279 58.425 58.100 0.076 0.000 1.254 14 Y CB -0.541 37.956 38.460 0.061 0.000 1.000 14 Y HN 0.024 nan 8.280 nan 0.000 0.554 15 F N 1.596 121.331 119.950 -0.358 0.000 2.293 15 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 15 F C 2.215 177.976 175.800 -0.064 0.000 1.089 15 F CA 1.253 59.131 58.000 -0.204 0.000 1.377 15 F CB -0.071 38.729 39.000 -0.333 0.000 1.051 15 F HN 0.050 nan 8.300 nan 0.000 0.511 16 Q N -0.640 119.163 119.800 0.005 0.000 2.167 16 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 16 Q C 1.938 177.911 176.000 -0.045 0.000 0.970 16 Q CA 1.879 57.665 55.803 -0.028 0.000 0.855 16 Q CB -0.271 28.478 28.738 0.018 0.000 0.911 16 Q HN 0.330 nan 8.270 nan 0.000 0.438 17 T N 0.309 114.858 114.554 -0.008 0.000 2.867 17 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 17 T C 1.965 176.667 174.700 0.004 0.000 1.057 17 T CA 1.041 63.149 62.100 0.014 0.000 1.136 17 T CB -0.078 68.817 68.868 0.044 0.000 0.874 17 T HN 0.064 nan 8.240 nan 0.000 0.466 18 V N 1.760 121.636 119.914 -0.063 0.000 2.515 18 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 18 V C 2.735 178.785 176.094 -0.074 0.000 1.058 18 V CA 1.769 64.030 62.300 -0.064 0.000 1.064 18 V CB -1.188 30.503 31.823 -0.219 0.000 0.675 18 V HN 0.518 nan 8.190 nan 0.000 0.461 19 T N -0.248 114.205 114.554 -0.168 0.000 2.746 19 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 19 T C 1.629 176.300 174.700 -0.048 0.000 1.039 19 T CA 1.673 63.695 62.100 -0.129 0.000 1.142 19 T CB -0.325 68.469 68.868 -0.123 0.000 0.866 19 T HN 0.520 nan 8.240 nan 0.000 0.444 20 D N -0.042 120.351 120.400 -0.011 0.000 2.183 20 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 20 D C 1.725 178.054 176.300 0.048 0.000 0.969 20 D CA 0.763 54.771 54.000 0.014 0.000 0.842 20 D CB -0.254 40.562 40.800 0.026 0.000 0.957 20 D HN 0.490 nan 8.370 nan 0.000 0.484 21 Y N 1.734 122.003 120.300 -0.052 0.000 2.224 21 Y HA -0.121 4.429 4.550 -0.000 0.000 0.289 21 Y C 2.385 178.260 175.900 -0.042 0.000 1.146 21 Y CA 1.699 59.774 58.100 -0.042 0.000 1.182 21 Y CB -0.162 38.273 38.460 -0.041 0.000 0.983 21 Y HN -0.075 nan 8.280 nan 0.000 0.524 22 G N 0.098 108.811 108.800 -0.145 0.000 2.422 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 22 G C 1.541 176.333 174.900 -0.181 0.000 1.140 22 G CA 0.712 45.683 45.100 -0.215 0.000 0.775 22 G HN 0.368 nan 8.290 nan 0.000 0.545 23 K N 0.430 120.759 120.400 -0.118 0.000 2.217 23 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 23 K C 1.924 178.466 176.600 -0.096 0.000 1.051 23 K CA 0.979 57.214 56.287 -0.087 0.000 0.952 23 K CB 0.001 32.470 32.500 -0.051 0.000 0.736 23 K HN 0.160 nan 8.250 nan 0.000 0.453 24 D N 1.402 121.729 120.400 -0.121 0.000 2.092 24 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 24 D C 1.896 178.121 176.300 -0.124 0.000 0.994 24 D CA 1.108 55.045 54.000 -0.105 0.000 0.828 24 D CB -0.154 40.590 40.800 -0.094 0.000 0.963 24 D HN 0.117 nan 8.370 nan 0.000 0.450 25 L N 0.177 121.281 121.223 -0.197 0.000 2.240 25 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 25 L C 2.383 179.185 176.870 -0.114 0.000 1.106 25 L CA 0.498 55.242 54.840 -0.160 0.000 0.793 25 L CB -0.042 41.888 42.059 -0.216 0.000 0.927 25 L HN -0.026 nan 8.230 nan 0.000 0.446 26 M N -0.377 119.153 119.600 -0.116 0.000 2.117 26 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 26 M C 1.873 178.136 176.300 -0.060 0.000 1.065 26 M CA 1.946 57.197 55.300 -0.082 0.000 1.114 26 M CB -0.099 32.455 32.600 -0.077 0.000 1.361 26 M HN 0.265 nan 8.290 nan 0.000 0.408 27 E N -0.093 120.073 120.200 -0.058 0.000 2.268 27 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 27 E C 1.792 178.370 176.600 -0.038 0.000 0.995 27 E CA 0.952 57.327 56.400 -0.042 0.000 0.836 27 E CB 0.019 29.697 29.700 -0.037 0.000 0.763 27 E HN 0.586 nan 8.360 nan 0.000 0.491 28 K N 0.349 120.723 120.400 -0.045 0.000 2.155 28 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 28 K C 1.912 178.491 176.600 -0.035 0.000 1.052 28 K CA 0.777 57.041 56.287 -0.038 0.000 0.948 28 K CB 0.235 32.710 32.500 -0.042 0.000 0.728 28 K HN -0.010 nan 8.250 nan 0.000 0.448 29 V N 1.663 121.553 119.914 -0.039 0.000 3.217 29 V HA -0.106 4.014 4.120 -0.000 0.000 0.264 29 V C 1.377 177.454 176.094 -0.030 0.000 1.135 29 V CA 1.241 63.520 62.300 -0.035 0.000 1.142 29 V CB -0.433 31.367 31.823 -0.038 0.000 0.754 29 V HN 0.216 nan 8.190 nan 0.000 0.484 30 K N 0.163 120.545 120.400 -0.029 0.000 2.525 30 K HA 0.066 4.386 4.320 -0.000 0.000 0.192 30 K C 1.759 178.346 176.600 -0.022 0.000 1.029 30 K CA 0.642 56.915 56.287 -0.025 0.000 1.029 30 K CB 0.098 32.584 32.500 -0.024 0.000 0.814 30 K HN 0.420 nan 8.250 nan 0.000 0.503 31 S N 0.594 116.281 115.700 -0.022 0.000 2.591 31 S HA 0.077 4.547 4.470 -0.000 0.000 0.235 31 S C -2.093 172.495 174.600 -0.020 0.000 1.074 31 S CA -0.245 57.943 58.200 -0.020 0.000 0.925 31 S CB -0.299 62.890 63.200 -0.018 0.000 0.818 31 S HN 0.248 nan 8.310 nan 0.000 0.535 32 P HA 0.262 nan 4.420 nan 0.000 0.271 32 P C -0.484 176.801 177.300 -0.026 0.000 1.233 32 P CA 0.478 63.564 63.100 -0.023 0.000 0.764 32 P CB 1.211 32.896 31.700 -0.024 0.000 0.825 33 E N 2.374 122.558 120.200 -0.027 0.000 2.940 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.203 33 E C 0.138 176.715 176.600 -0.038 0.000 0.995 33 E CA -0.018 56.364 56.400 -0.030 0.000 1.396 33 E CB 0.295 29.979 29.700 -0.025 0.000 1.310 33 E HN 0.437 nan 8.360 nan 0.000 0.613 34 L N -0.341 120.860 121.223 -0.036 0.000 2.482 34 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 34 L C -0.550 176.298 176.870 -0.038 0.000 0.967 34 L CA -0.635 54.178 54.840 -0.045 0.000 0.851 34 L CB 1.960 43.990 42.059 -0.048 0.000 1.242 34 L HN -0.116 nan 8.230 nan 0.000 0.404 35 Q N 2.772 122.548 119.800 -0.040 0.000 2.579 35 Q HA 0.474 4.814 4.340 -0.000 0.000 0.198 35 Q C 1.765 177.745 176.000 -0.033 0.000 0.769 35 Q CA 1.276 57.060 55.803 -0.032 0.000 0.861 35 Q CB -0.057 28.665 28.738 -0.026 0.000 1.227 35 Q HN 0.856 nan 8.270 nan 0.000 0.615 36 A N 1.357 124.157 122.820 -0.034 0.000 1.889 36 A HA -0.051 4.269 4.320 -0.000 0.000 0.209 36 A C 0.704 178.263 177.584 -0.042 0.000 1.315 36 A CA 0.610 52.629 52.037 -0.031 0.000 0.611 36 A CB -0.961 18.024 19.000 -0.024 0.000 0.950 36 A HN 0.323 nan 8.150 nan 0.000 0.477 40 S N 0.518 116.106 115.700 -0.188 0.000 2.447 40 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 40 S C 1.576 176.119 174.600 -0.095 0.000 1.006 40 S CA 0.839 58.984 58.200 -0.092 0.000 0.957 40 S CB -0.147 63.022 63.200 -0.052 0.000 0.773 40 S HN 0.397 nan 8.310 nan 0.000 0.507 41 Y N 0.889 120.979 120.300 -0.349 0.000 2.333 41 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 41 Y C 1.384 177.221 175.900 -0.105 0.000 1.144 41 Y CA 1.720 59.659 58.100 -0.267 0.000 1.228 41 Y CB -0.288 37.958 38.460 -0.356 0.000 0.985 41 Y HN 0.430 nan 8.280 nan 0.000 0.542 42 F N -0.221 119.773 119.950 0.073 0.000 2.367 42 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 42 F C 2.097 177.869 175.800 -0.048 0.000 1.094 42 F CA 0.593 58.596 58.000 0.005 0.000 1.409 42 F CB -0.136 38.894 39.000 0.051 0.000 1.064 42 F HN 0.062 nan 8.300 nan 0.000 0.528 43 E N 0.981 121.244 120.200 0.105 0.000 2.016 43 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 43 E C 1.967 178.560 176.600 -0.012 0.000 0.985 43 E CA 1.005 57.431 56.400 0.043 0.000 0.802 43 E CB -0.196 29.518 29.700 0.024 0.000 0.762 43 E HN 0.254 nan 8.360 nan 0.000 0.448 44 K N 1.048 121.413 120.400 -0.058 0.000 2.211 44 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 44 K C 2.263 178.793 176.600 -0.116 0.000 1.050 44 K CA 1.292 57.530 56.287 -0.083 0.000 0.945 44 K CB 0.058 32.502 32.500 -0.094 0.000 0.732 44 K HN 0.089 nan 8.250 nan 0.000 0.451 45 S N 0.598 116.198 115.700 -0.166 0.000 2.383 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 45 S C 1.636 176.189 174.600 -0.077 0.000 1.026 45 S CA 0.911 59.008 58.200 -0.172 0.000 0.981 45 S CB -0.150 62.914 63.200 -0.227 0.000 0.818 45 S HN 0.282 nan 8.310 nan 0.000 0.472 46 K N 1.064 121.441 120.400 -0.040 0.000 2.432 46 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 46 K C 1.524 178.109 176.600 -0.025 0.000 1.038 46 K CA 0.814 57.088 56.287 -0.022 0.000 0.986 46 K CB -0.042 32.456 32.500 -0.002 0.000 0.782 46 K HN 0.563 nan 8.250 nan 0.000 0.485 47 E N 0.527 120.708 120.200 -0.033 0.000 2.502 47 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 47 E C 0.936 177.517 176.600 -0.033 0.000 1.062 47 E CA 0.401 56.783 56.400 -0.030 0.000 0.867 47 E CB 0.326 30.008 29.700 -0.030 0.000 0.888 47 E HN 0.324 nan 8.360 nan 0.000 0.510 48 Q N -0.695 119.082 119.800 -0.037 0.000 2.171 48 Q HA 0.177 4.517 4.340 -0.000 0.000 0.250 48 Q C 1.762 177.744 176.000 -0.029 0.000 0.791 48 Q CA -0.142 55.641 55.803 -0.035 0.000 0.950 48 Q CB 0.608 29.321 28.738 -0.042 0.000 1.151 48 Q HN 0.185 nan 8.270 nan 0.000 0.480 49 L N 0.993 122.199 121.223 -0.029 0.000 1.982 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 49 L C 2.466 179.324 176.870 -0.020 0.000 1.078 49 L CA 2.090 56.916 54.840 -0.023 0.000 0.749 49 L CB -0.262 41.784 42.059 -0.021 0.000 0.894 49 L HN 0.292 nan 8.230 nan 0.000 0.436 50 T N -2.958 111.584 114.554 -0.020 0.000 2.821 50 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 50 T C -0.587 174.100 174.700 -0.022 0.000 1.046 50 T CA 0.670 62.758 62.100 -0.019 0.000 1.139 50 T CB -1.812 67.046 68.868 -0.018 0.000 0.871 50 T HN 0.245 nan 8.240 nan 0.000 0.454 51 P HA 0.036 nan 4.420 nan 0.000 0.226 51 P C 1.468 178.751 177.300 -0.029 0.000 1.146 51 P CA 0.234 63.318 63.100 -0.027 0.000 0.773 51 P CB -0.239 31.445 31.700 -0.027 0.000 0.772 52 L N -0.610 120.598 121.223 -0.026 0.000 2.046 52 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 52 L C 1.966 178.818 176.870 -0.029 0.000 1.077 52 L CA 1.903 56.728 54.840 -0.025 0.000 0.747 52 L CB -0.966 41.082 42.059 -0.019 0.000 0.896 52 L HN -0.078 nan 8.230 nan 0.000 0.432 53 I N -0.789 119.765 120.570 -0.027 0.000 2.500 53 I HA -0.152 4.018 4.170 -0.000 0.000 0.252 53 I C 1.868 177.963 176.117 -0.036 0.000 1.142 53 I CA 0.533 61.816 61.300 -0.028 0.000 1.451 53 I CB -0.434 37.553 38.000 -0.023 0.000 1.093 53 I HN 0.150 nan 8.210 nan 0.000 0.430 54 K N 1.155 121.533 120.400 -0.036 0.000 2.432 54 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 54 K C 1.801 178.370 176.600 -0.051 0.000 1.038 54 K CA 0.607 56.870 56.287 -0.040 0.000 0.986 54 K CB -0.258 32.222 32.500 -0.033 0.000 0.782 54 K HN 0.300 nan 8.250 nan 0.000 0.485 55 K N 1.169 121.537 120.400 -0.054 0.000 2.288 55 K HA 0.012 4.331 4.320 -0.000 0.000 0.201 55 K C 1.774 178.314 176.600 -0.099 0.000 1.048 55 K CA 0.728 56.974 56.287 -0.068 0.000 0.956 55 K CB 0.048 32.513 32.500 -0.058 0.000 0.746 55 K HN 0.044 nan 8.250 nan 0.000 0.461 56 A N 0.697 123.460 122.820 -0.095 0.000 2.070 56 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 56 A C 2.182 179.681 177.584 -0.142 0.000 1.159 56 A CA 1.575 53.537 52.037 -0.126 0.000 0.656 56 A CB -0.851 18.095 19.000 -0.089 0.000 0.800 56 A HN 0.510 nan 8.150 nan 0.000 0.453 57 G N -1.519 107.217 108.800 -0.106 0.000 2.432 57 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 57 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 57 G C 1.463 176.294 174.900 -0.115 0.000 1.135 57 G CA 1.632 46.675 45.100 -0.095 0.000 0.767 57 G HN 0.498 nan 8.290 nan 0.000 0.550 58 T N -1.372 113.103 114.554 -0.131 0.000 3.054 58 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 58 T C 1.389 175.951 174.700 -0.229 0.000 1.035 58 T CA 0.739 62.756 62.100 -0.138 0.000 0.941 58 T CB 0.225 69.036 68.868 -0.096 0.000 1.026 58 T HN 0.482 nan 8.240 nan 0.000 0.533 59 E N -0.283 119.716 120.200 -0.336 0.000 2.941 59 E HA 0.239 4.589 4.350 -0.000 0.000 0.180 59 E C 1.691 177.660 176.600 -1.052 0.000 1.130 59 E CA -0.120 55.891 56.400 -0.648 0.000 1.243 59 E CB -0.115 29.308 29.700 -0.462 0.000 1.582 59 E HN 0.314 nan 8.360 nan 0.000 0.499 60 L N 1.430 122.275 121.223 -0.629 0.000 2.083 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 60 L C 2.490 179.218 176.870 -0.236 0.000 1.083 60 L CA 0.645 55.250 54.840 -0.392 0.000 0.752 60 L CB -0.199 41.769 42.059 -0.152 0.000 0.899 60 L HN 0.147 nan 8.230 nan 0.000 0.433 61 V N -0.057 119.730 119.914 -0.212 0.000 2.515 61 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 61 V C 1.965 177.999 176.094 -0.101 0.000 1.058 61 V CA 1.515 63.738 62.300 -0.128 0.000 1.064 61 V CB -0.628 31.134 31.823 -0.102 0.000 0.675 61 V HN 0.486 nan 8.190 nan 0.000 0.461 62 N N -0.277 118.335 118.700 -0.146 0.000 2.409 62 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 62 N C 1.653 177.240 175.510 0.129 0.000 1.032 62 N CA 1.004 54.030 53.050 -0.040 0.000 0.898 62 N CB -0.281 38.158 38.487 -0.079 0.000 0.971 62 N HN 0.511 nan 8.380 nan 0.000 0.441 63 F N 0.732 120.646 119.950 -0.060 0.000 2.163 63 F HA -0.090 4.436 4.527 -0.000 0.000 0.297 63 F C 1.788 177.477 175.800 -0.186 0.000 1.094 63 F CA 0.260 58.220 58.000 -0.067 0.000 1.290 63 F CB -0.052 38.897 39.000 -0.085 0.000 1.017 63 F HN 0.036 nan 8.300 nan 0.000 0.483 64 L N -1.935 119.206 121.223 -0.136 0.000 2.376 64 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 64 L C 2.048 178.849 176.870 -0.114 0.000 1.133 64 L CA 1.435 56.006 54.840 -0.447 0.000 0.816 64 L CB -1.527 40.335 42.059 -0.328 0.000 0.933 64 L HN -0.070 nan 8.230 nan 0.000 0.449 65 S N -1.157 114.570 115.700 0.045 0.000 2.428 65 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 65 S C 2.002 176.737 174.600 0.224 0.000 1.014 65 S CA 0.678 58.946 58.200 0.114 0.000 0.957 65 S CB -0.565 62.696 63.200 0.103 0.000 0.784 65 S HN 0.680 nan 8.310 nan 0.000 0.499 66 Y N 0.266 120.670 120.300 0.173 0.000 2.439 66 Y HA -0.024 4.525 4.550 -0.000 0.000 0.292 66 Y C 1.438 177.536 175.900 0.331 0.000 1.130 66 Y CA 1.132 59.369 58.100 0.228 0.000 1.254 66 Y CB -0.103 38.501 38.460 0.241 0.000 1.000 66 Y HN 0.297 nan 8.280 nan 0.000 0.554 67 F N -1.142 118.847 119.950 0.065 0.000 2.186 67 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 67 F C 2.204 177.971 175.800 -0.056 0.000 1.090 67 F CA 0.919 58.912 58.000 -0.012 0.000 1.307 67 F CB -1.159 37.862 39.000 0.036 0.000 1.019 67 F HN -0.146 nan 8.300 nan 0.000 0.489 68 V N -0.711 119.312 119.914 0.182 0.000 2.871 68 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 68 V C 2.200 178.302 176.094 0.014 0.000 1.082 68 V CA 1.292 63.639 62.300 0.078 0.000 1.105 68 V CB -0.480 31.387 31.823 0.072 0.000 0.713 68 V HN 0.142 nan 8.190 nan 0.000 0.473 69 E N 0.985 121.177 120.200 -0.013 0.000 2.031 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 69 E C 1.850 178.372 176.600 -0.130 0.000 0.994 69 E CA 1.593 57.950 56.400 -0.071 0.000 0.800 69 E CB -0.261 29.373 29.700 -0.111 0.000 0.752 69 E HN 0.430 nan 8.360 nan 0.000 0.447 70 L N -0.161 120.929 121.223 -0.221 0.000 2.313 70 L HA 0.199 4.539 4.340 -0.000 0.000 0.214 70 L C 1.380 178.184 176.870 -0.110 0.000 1.119 70 L CA 0.998 55.722 54.840 -0.193 0.000 0.809 70 L CB -0.817 41.081 42.059 -0.268 0.000 0.933 70 L HN 0.091 nan 8.230 nan 0.000 0.449 71 G N -2.240 106.513 108.800 -0.078 0.000 2.569 71 G HA2 0.370 4.329 3.960 -0.000 0.000 0.249 71 G HA3 0.370 4.329 3.960 -0.000 0.000 0.249 71 G C 0.674 175.558 174.900 -0.027 0.000 1.216 71 G CA 0.556 45.631 45.100 -0.041 0.000 0.845 71 G HN 0.196 nan 8.290 nan 0.000 0.568 72 T N -0.508 114.034 114.554 -0.019 0.000 10.665 72 T HA -0.290 4.060 4.350 -0.000 0.000 0.384 72 T C 1.864 176.554 174.700 -0.017 0.000 1.689 72 T CA 1.750 63.842 62.100 -0.013 0.000 2.678 72 T CB -1.013 67.852 68.868 -0.005 0.000 2.663 72 T HN 0.572 nan 8.240 nan 0.000 0.987 73 Q N 0.468 120.254 119.800 -0.024 0.000 2.030 73 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 73 Q C 0.022 176.009 176.000 -0.022 0.000 0.986 73 Q CA 2.232 58.020 55.803 -0.024 0.000 0.843 73 Q CB -1.296 27.422 28.738 -0.033 0.000 0.904 73 Q HN 0.606 nan 8.270 nan 0.000 0.420 74 P HA 0.100 nan 4.420 nan 0.000 0.233 74 P C -0.090 177.200 177.300 -0.018 0.000 1.167 74 P CA 0.716 63.802 63.100 -0.023 0.000 0.770 74 P CB 0.251 31.934 31.700 -0.029 0.000 0.837 75 A N 0.000 122.810 122.820 -0.016 0.000 0.000 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 A CA 0.000 52.030 52.037 -0.012 0.000 0.000 75 A CB 0.000 18.993 19.000 -0.011 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000