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_4 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVXSLV SQYFQTVTDY GKDLMEKVKS PXLQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ 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 0.000 177.583 177.584 -0.002 0.000 0.000 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 3 K N -0.841 119.558 120.400 -0.002 0.000 3.595 3 K HA -0.227 4.093 4.320 0.000 0.000 0.284 3 K C 0.055 176.653 176.600 -0.004 0.000 1.150 3 K CA 2.010 58.295 56.287 -0.003 0.000 1.056 3 K CB -1.103 31.394 32.500 -0.004 0.000 1.354 3 K HN 0.685 nan 8.250 nan 0.000 0.448 4 E N -0.035 120.164 120.200 -0.003 0.000 2.995 4 E HA 0.075 4.425 4.350 0.000 0.000 0.203 4 E C -2.103 174.496 176.600 -0.001 0.000 0.980 4 E CA -0.559 55.839 56.400 -0.003 0.000 1.172 4 E CB 0.800 30.498 29.700 -0.003 0.000 1.088 4 E HN 0.284 nan 8.360 nan 0.000 0.463 5 P HA 0.085 nan 4.420 nan 0.000 0.255 5 P C 0.297 177.597 177.300 0.001 0.000 1.427 5 P CA 0.167 63.268 63.100 0.001 0.000 0.863 5 P CB -0.083 31.617 31.700 0.000 0.000 1.444 6 C N 0.159 119.459 119.300 0.000 0.000 3.489 6 C HA 0.339 4.799 4.460 0.000 0.000 0.264 6 C C 0.356 175.347 174.990 0.001 0.000 2.026 6 C CA -0.223 58.795 59.018 0.001 0.000 1.705 6 C CB -0.927 26.812 27.740 -0.002 0.000 3.389 6 C HN 0.151 nan 8.230 nan 0.000 0.459 10 L N 2.129 123.376 121.223 0.040 0.000 2.156 10 L HA 0.126 4.466 4.340 0.000 0.000 0.208 10 L C 2.363 179.278 176.870 0.076 0.000 1.095 10 L CA 1.208 56.077 54.840 0.049 0.000 0.770 10 L CB -0.517 41.557 42.059 0.026 0.000 0.914 10 L HN 0.280 nan 8.230 nan 0.000 0.439 11 V N -0.384 119.570 119.914 0.066 0.000 2.453 11 V HA -0.205 3.915 4.120 0.000 0.000 0.247 11 V C 2.624 178.805 176.094 0.144 0.000 1.048 11 V CA 1.855 64.207 62.300 0.087 0.000 1.049 11 V CB -0.427 31.414 31.823 0.030 0.000 0.672 11 V HN 0.591 nan 8.190 nan 0.000 0.457 12 S N -0.355 115.419 115.700 0.122 0.000 2.428 12 S HA -0.220 4.250 4.470 0.000 0.000 0.230 12 S C 1.855 176.571 174.600 0.193 0.000 1.014 12 S CA 1.112 59.418 58.200 0.176 0.000 0.957 12 S CB -0.358 62.915 63.200 0.122 0.000 0.784 12 S HN 0.670 nan 8.310 nan 0.000 0.499 13 Q N -0.109 119.782 119.800 0.152 0.000 2.020 13 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 13 Q C 2.012 178.110 176.000 0.163 0.000 0.982 13 Q CA 1.782 57.663 55.803 0.131 0.000 0.838 13 Q CB -0.412 28.392 28.738 0.110 0.000 0.899 13 Q HN 0.724 nan 8.270 nan 0.000 0.423 14 Y N 0.203 120.552 120.300 0.082 0.000 2.293 14 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 14 Y C 1.860 177.835 175.900 0.126 0.000 1.137 14 Y CA 0.937 59.083 58.100 0.077 0.000 1.202 14 Y CB -0.201 38.297 38.460 0.063 0.000 0.990 14 Y HN 0.111 nan 8.280 nan 0.000 0.537 15 F N 0.980 120.914 119.950 -0.027 0.000 2.269 15 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 15 F C 2.004 177.739 175.800 -0.110 0.000 1.082 15 F CA 1.804 59.750 58.000 -0.091 0.000 1.360 15 F CB -0.386 38.613 39.000 -0.003 0.000 1.041 15 F HN 0.175 nan 8.300 nan 0.000 0.512 16 Q N -1.276 118.437 119.800 -0.144 0.000 2.302 16 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 16 Q C 1.988 177.881 176.000 -0.179 0.000 0.936 16 Q CA 1.472 57.148 55.803 -0.211 0.000 0.886 16 Q CB -0.149 28.544 28.738 -0.076 0.000 0.986 16 Q HN 0.281 nan 8.270 nan 0.000 0.487 17 T N 0.755 115.219 114.554 -0.149 0.000 2.788 17 T HA -0.121 4.229 4.350 0.000 0.000 0.268 17 T C 1.891 176.497 174.700 -0.158 0.000 1.044 17 T CA 1.099 63.127 62.100 -0.119 0.000 1.139 17 T CB -0.235 68.592 68.868 -0.069 0.000 0.867 17 T HN 0.104 nan 8.240 nan 0.000 0.454 18 V N 1.476 121.204 119.914 -0.310 0.000 2.759 18 V HA -0.158 3.962 4.120 0.000 0.000 0.256 18 V C 2.330 178.376 176.094 -0.081 0.000 1.080 18 V CA 1.996 64.158 62.300 -0.230 0.000 1.101 18 V CB -0.882 30.722 31.823 -0.366 0.000 0.698 18 V HN 0.552 nan 8.190 nan 0.000 0.477 19 T N -0.276 114.171 114.554 -0.178 0.000 2.770 19 T HA -0.127 4.223 4.350 0.000 0.000 0.263 19 T C 1.584 176.235 174.700 -0.082 0.000 1.039 19 T CA 1.563 63.568 62.100 -0.158 0.000 1.142 19 T CB -0.331 68.394 68.868 -0.239 0.000 0.868 19 T HN 0.563 nan 8.240 nan 0.000 0.435 20 D N 0.282 120.645 120.400 -0.062 0.000 2.219 20 D HA -0.071 4.569 4.640 0.000 0.000 0.205 20 D C 1.766 178.066 176.300 0.001 0.000 0.970 20 D CA 0.717 54.697 54.000 -0.033 0.000 0.851 20 D CB -0.235 40.551 40.800 -0.023 0.000 0.943 20 D HN 0.432 nan 8.370 nan 0.000 0.488 21 Y N 2.007 122.256 120.300 -0.086 0.000 2.165 21 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 21 Y C 2.326 178.193 175.900 -0.054 0.000 1.155 21 Y CA 2.053 60.115 58.100 -0.064 0.000 1.164 21 Y CB -0.646 37.770 38.460 -0.073 0.000 0.978 21 Y HN -0.083 nan 8.280 nan 0.000 0.513 22 G N 0.077 108.695 108.800 -0.304 0.000 2.421 22 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 22 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 22 G C 1.625 176.378 174.900 -0.246 0.000 1.143 22 G CA 0.715 45.591 45.100 -0.374 0.000 0.784 22 G HN 0.423 nan 8.290 nan 0.000 0.541 23 K N 0.671 120.977 120.400 -0.158 0.000 2.026 23 K HA -0.070 4.250 4.320 0.000 0.000 0.208 23 K C 2.064 178.597 176.600 -0.112 0.000 1.048 23 K CA 1.392 57.612 56.287 -0.111 0.000 0.929 23 K CB -0.162 32.292 32.500 -0.077 0.000 0.713 23 K HN 0.201 nan 8.250 nan 0.000 0.439 24 D N 1.114 121.444 120.400 -0.118 0.000 2.123 24 D HA -0.161 4.479 4.640 0.000 0.000 0.196 24 D C 2.031 178.262 176.300 -0.115 0.000 0.992 24 D CA 1.158 55.101 54.000 -0.095 0.000 0.833 24 D CB -0.066 40.693 40.800 -0.068 0.000 0.954 24 D HN 0.178 nan 8.370 nan 0.000 0.455 25 L N 0.231 121.342 121.223 -0.187 0.000 2.072 25 L HA -0.088 4.252 4.340 0.000 0.000 0.205 25 L C 2.715 179.510 176.870 -0.124 0.000 1.079 25 L CA 0.650 55.386 54.840 -0.173 0.000 0.752 25 L CB -0.332 41.563 42.059 -0.272 0.000 0.906 25 L HN -0.020 nan 8.230 nan 0.000 0.436 26 M N -0.529 118.995 119.600 -0.126 0.000 2.213 26 M HA -0.204 4.276 4.480 0.000 0.000 0.263 26 M C 2.022 178.283 176.300 -0.066 0.000 1.062 26 M CA 1.660 56.906 55.300 -0.089 0.000 1.105 26 M CB -0.381 32.168 32.600 -0.085 0.000 1.385 26 M HN 0.251 nan 8.290 nan 0.000 0.417 27 E N 0.337 120.498 120.200 -0.065 0.000 2.107 27 E HA -0.147 4.203 4.350 0.000 0.000 0.191 27 E C 1.848 178.423 176.600 -0.042 0.000 0.982 27 E CA 0.900 57.271 56.400 -0.048 0.000 0.809 27 E CB 0.003 29.676 29.700 -0.045 0.000 0.756 27 E HN 0.503 nan 8.360 nan 0.000 0.459 28 K N 0.436 120.808 120.400 -0.047 0.000 2.217 28 K HA -0.028 4.292 4.320 0.000 0.000 0.202 28 K C 1.992 178.570 176.600 -0.036 0.000 1.051 28 K CA 0.584 56.848 56.287 -0.038 0.000 0.952 28 K CB 0.249 32.725 32.500 -0.040 0.000 0.736 28 K HN -0.016 nan 8.250 nan 0.000 0.453 29 V N 1.718 121.606 119.914 -0.042 0.000 2.667 29 V HA -0.138 3.982 4.120 0.000 0.000 0.252 29 V C 0.827 176.903 176.094 -0.031 0.000 1.065 29 V CA 1.300 63.578 62.300 -0.037 0.000 1.083 29 V CB -0.343 31.455 31.823 -0.043 0.000 0.692 29 V HN 0.205 nan 8.190 nan 0.000 0.468 30 K N 1.040 121.421 120.400 -0.031 0.000 2.502 30 K HA 0.227 4.547 4.320 0.000 0.000 0.244 30 K C 0.664 177.250 176.600 -0.022 0.000 1.249 30 K CA 0.617 56.889 56.287 -0.026 0.000 1.193 30 K CB 0.124 32.607 32.500 -0.027 0.000 1.674 30 K HN 0.602 nan 8.250 nan 0.000 0.302 31 S N -1.743 113.945 115.700 -0.020 0.000 2.138 31 S HA 0.055 4.525 4.470 0.000 0.000 0.214 31 S C -1.655 172.936 174.600 -0.015 0.000 0.829 31 S CA -0.530 57.660 58.200 -0.017 0.000 1.385 31 S CB -0.855 62.335 63.200 -0.017 0.000 0.905 31 S HN 0.256 nan 8.310 nan 0.000 0.374 35 Q N 1.372 121.174 119.800 0.003 0.000 2.451 35 Q HA 0.821 5.161 4.340 0.000 0.000 0.281 35 Q C 0.511 176.521 176.000 0.017 0.000 1.099 35 Q CA 0.452 56.259 55.803 0.007 0.000 0.806 35 Q CB 2.387 31.128 28.738 0.004 0.000 1.419 35 Q HN 0.612 nan 8.270 nan 0.000 0.427 36 A N 1.967 124.798 122.820 0.018 0.000 1.858 36 A HA -0.152 4.168 4.320 0.000 0.000 0.216 36 A C 1.232 178.840 177.584 0.041 0.000 1.190 36 A CA 1.873 53.926 52.037 0.026 0.000 0.617 36 A CB -0.680 18.331 19.000 0.020 0.000 0.827 36 A HN 0.818 nan 8.150 nan 0.000 0.443 37 E N 0.467 120.686 120.200 0.033 0.000 2.478 37 E HA 0.072 4.422 4.350 0.000 0.000 0.198 37 E C 1.669 178.316 176.600 0.079 0.000 1.046 37 E CA 0.867 57.293 56.400 0.043 0.000 0.870 37 E CB -0.411 29.290 29.700 0.001 0.000 0.818 37 E HN 0.512 nan 8.360 nan 0.000 0.527 38 A N 2.540 125.401 122.820 0.068 0.000 1.831 38 A HA -0.099 4.221 4.320 0.000 0.000 0.213 38 A C 2.164 179.824 177.584 0.127 0.000 1.223 38 A CA 1.279 53.365 52.037 0.082 0.000 0.604 38 A CB -0.258 18.762 19.000 0.033 0.000 0.878 38 A HN 0.129 nan 8.150 nan 0.000 0.450 39 K N 0.629 121.089 120.400 0.100 0.000 2.211 39 K HA -0.087 4.233 4.320 0.000 0.000 0.203 39 K C 2.337 179.049 176.600 0.188 0.000 1.050 39 K CA 1.377 57.746 56.287 0.137 0.000 0.945 39 K CB -0.159 32.396 32.500 0.092 0.000 0.732 39 K HN 0.647 nan 8.250 nan 0.000 0.451 40 S N 0.338 116.129 115.700 0.153 0.000 2.383 40 S HA -0.214 4.256 4.470 0.000 0.000 0.227 40 S C 1.986 176.703 174.600 0.195 0.000 1.026 40 S CA 0.729 59.014 58.200 0.143 0.000 0.981 40 S CB -0.658 62.608 63.200 0.111 0.000 0.818 40 S HN 0.429 nan 8.310 nan 0.000 0.472 41 Y N 0.699 121.053 120.300 0.089 0.000 2.373 41 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 41 Y C 1.949 177.932 175.900 0.139 0.000 1.129 41 Y CA 0.852 59.005 58.100 0.088 0.000 1.226 41 Y CB -0.228 38.278 38.460 0.077 0.000 1.000 41 Y HN 0.354 nan 8.280 nan 0.000 0.549 42 F N 0.869 120.807 119.950 -0.020 0.000 2.293 42 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 42 F C 1.861 177.597 175.800 -0.106 0.000 1.086 42 F CA 1.533 59.478 58.000 -0.093 0.000 1.375 42 F CB 0.108 39.095 39.000 -0.022 0.000 1.045 42 F HN 0.123 nan 8.300 nan 0.000 0.516 43 E N 0.079 120.226 120.200 -0.088 0.000 2.086 43 E HA -0.134 4.216 4.350 0.000 0.000 0.190 43 E C 1.929 178.431 176.600 -0.163 0.000 0.975 43 E CA 0.728 57.030 56.400 -0.162 0.000 0.813 43 E CB -0.045 29.629 29.700 -0.044 0.000 0.768 43 E HN 0.397 nan 8.360 nan 0.000 0.457 44 K N 0.959 121.290 120.400 -0.114 0.000 2.147 44 K HA -0.099 4.221 4.320 0.000 0.000 0.205 44 K C 2.399 178.878 176.600 -0.201 0.000 1.049 44 K CA 1.450 57.677 56.287 -0.101 0.000 0.936 44 K CB -0.079 32.435 32.500 0.024 0.000 0.722 44 K HN 0.065 nan 8.250 nan 0.000 0.446 45 S N 1.353 116.840 115.700 -0.356 0.000 2.402 45 S HA -0.106 4.364 4.470 0.000 0.000 0.229 45 S C 1.751 176.207 174.600 -0.240 0.000 1.021 45 S CA 0.855 58.846 58.200 -0.348 0.000 0.974 45 S CB -0.077 62.875 63.200 -0.414 0.000 0.800 45 S HN 0.225 nan 8.310 nan 0.000 0.484 46 K N 1.143 121.381 120.400 -0.270 0.000 2.228 46 K HA 0.072 4.392 4.320 0.000 0.000 0.202 46 K C 2.103 178.616 176.600 -0.145 0.000 1.051 46 K CA 1.127 57.279 56.287 -0.225 0.000 0.960 46 K CB -0.110 32.218 32.500 -0.287 0.000 0.743 46 K HN 0.528 nan 8.250 nan 0.000 0.458 47 E N 0.870 120.994 120.200 -0.127 0.000 2.268 47 E HA -0.171 4.179 4.350 0.000 0.000 0.195 47 E C 1.592 178.155 176.600 -0.062 0.000 0.995 47 E CA 0.876 57.228 56.400 -0.080 0.000 0.836 47 E CB 0.151 29.815 29.700 -0.060 0.000 0.763 47 E HN 0.356 nan 8.360 nan 0.000 0.491 48 Q N -0.158 119.598 119.800 -0.072 0.000 2.378 48 Q HA 0.125 4.465 4.340 0.000 0.000 0.216 48 Q C 2.063 178.032 176.000 -0.052 0.000 0.892 48 Q CA -0.075 55.698 55.803 -0.050 0.000 0.931 48 Q CB 0.421 29.133 28.738 -0.043 0.000 1.086 48 Q HN 0.242 nan 8.270 nan 0.000 0.528 49 L N 0.307 121.487 121.223 -0.073 0.000 2.109 49 L HA -0.096 4.244 4.340 0.000 0.000 0.207 49 L C 1.928 178.768 176.870 -0.051 0.000 1.086 49 L CA 1.216 56.016 54.840 -0.066 0.000 0.760 49 L CB -0.092 41.913 42.059 -0.090 0.000 0.910 49 L HN 0.120 nan 8.230 nan 0.000 0.437 50 T N 1.040 115.562 114.554 -0.054 0.000 2.674 50 T HA -0.040 4.310 4.350 0.000 0.000 0.265 50 T C -1.170 173.513 174.700 -0.028 0.000 1.039 50 T CA 1.422 63.497 62.100 -0.041 0.000 1.150 50 T CB -1.235 67.607 68.868 -0.044 0.000 0.864 50 T HN 0.389 nan 8.240 nan 0.000 0.427 51 P HA 0.183 nan 4.420 nan 0.000 0.263 51 P C 1.108 178.402 177.300 -0.010 0.000 1.386 51 P CA 0.247 63.339 63.100 -0.014 0.000 0.797 51 P CB -0.359 31.333 31.700 -0.012 0.000 1.381 52 L N 0.426 121.640 121.223 -0.014 0.000 2.049 52 L HA -0.045 4.295 4.340 0.000 0.000 0.203 52 L C 2.367 179.234 176.870 -0.005 0.000 1.074 52 L CA 1.387 56.220 54.840 -0.010 0.000 0.749 52 L CB -0.213 41.837 42.059 -0.015 0.000 0.907 52 L HN -0.095 nan 8.230 nan 0.000 0.439 53 I N -4.630 115.936 120.570 -0.007 0.000 3.462 53 I HA 0.013 4.183 4.170 0.000 0.000 0.290 53 I C 2.009 178.127 176.117 0.001 0.000 1.236 53 I CA 0.233 61.531 61.300 -0.003 0.000 1.418 53 I CB -0.152 37.845 38.000 -0.006 0.000 1.102 53 I HN -0.013 nan 8.210 nan 0.000 0.441 54 K N 2.040 122.438 120.400 -0.003 0.000 2.097 54 K HA -0.072 4.248 4.320 0.000 0.000 0.205 54 K C 2.116 178.720 176.600 0.006 0.000 1.050 54 K CA 1.270 57.556 56.287 -0.001 0.000 0.938 54 K CB -0.287 32.209 32.500 -0.007 0.000 0.718 54 K HN 0.317 nan 8.250 nan 0.000 0.442 55 K N 0.191 120.596 120.400 0.008 0.000 2.148 55 K HA -0.013 4.307 4.320 0.000 0.000 0.204 55 K C 1.694 178.313 176.600 0.031 0.000 1.050 55 K CA 1.167 57.465 56.287 0.018 0.000 0.942 55 K CB -0.044 32.465 32.500 0.016 0.000 0.724 55 K HN 0.125 nan 8.250 nan 0.000 0.446 56 A N 0.500 123.336 122.820 0.027 0.000 2.209 56 A HA 0.043 4.363 4.320 0.000 0.000 0.212 56 A C 2.036 179.648 177.584 0.047 0.000 1.158 56 A CA 1.105 53.165 52.037 0.039 0.000 0.742 56 A CB -0.607 18.407 19.000 0.023 0.000 0.790 56 A HN 0.521 nan 8.150 nan 0.000 0.472 57 G N -0.947 107.873 108.800 0.032 0.000 2.418 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 57 G C 1.599 176.519 174.900 0.034 0.000 1.158 57 G CA 1.606 46.721 45.100 0.026 0.000 0.771 57 G HN 0.458 nan 8.290 nan 0.000 0.545 58 T N 0.086 114.664 114.554 0.041 0.000 2.995 58 T HA -0.006 4.344 4.350 0.000 0.000 0.269 58 T C 2.136 176.905 174.700 0.115 0.000 1.091 58 T CA 1.563 63.679 62.100 0.028 0.000 1.128 58 T CB -0.184 68.695 68.868 0.020 0.000 0.891 58 T HN 0.516 nan 8.240 nan 0.000 0.492 59 E N 0.055 120.383 120.200 0.214 0.000 2.216 59 E HA 0.069 4.419 4.350 0.000 0.000 0.192 59 E C 1.936 178.744 176.600 0.347 0.000 0.988 59 E CA 0.603 57.243 56.400 0.400 0.000 0.834 59 E CB 0.098 29.912 29.700 0.191 0.000 0.772 59 E HN 0.479 nan 8.360 nan 0.000 0.479 60 L N -0.090 121.234 121.223 0.168 0.000 2.194 60 L HA -0.047 4.293 4.340 0.000 0.000 0.197 60 L C 2.397 179.321 176.870 0.089 0.000 1.106 60 L CA 0.330 55.234 54.840 0.106 0.000 0.785 60 L CB -0.602 41.485 42.059 0.047 0.000 0.960 60 L HN -0.027 nan 8.230 nan 0.000 0.465 61 V N 0.833 120.769 119.914 0.038 0.000 2.255 61 V HA -0.302 3.818 4.120 0.000 0.000 0.247 61 V C 2.242 178.307 176.094 -0.050 0.000 1.051 61 V CA 2.318 64.616 62.300 -0.004 0.000 1.018 61 V CB -0.945 30.864 31.823 -0.023 0.000 0.641 61 V HN 0.453 nan 8.190 nan 0.000 0.445 62 N N 0.170 118.805 118.700 -0.108 0.000 2.084 62 N HA -0.122 4.618 4.740 0.000 0.000 0.190 62 N C 1.558 176.905 175.510 -0.271 0.000 1.030 62 N CA 1.691 54.583 53.050 -0.264 0.000 0.849 62 N CB -0.566 37.678 38.487 -0.406 0.000 1.012 62 N HN 0.534 nan 8.380 nan 0.000 0.423 63 F N -0.118 119.903 119.950 0.117 0.000 2.661 63 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 63 F C 1.827 177.732 175.800 0.174 0.000 1.137 63 F CA -0.199 57.955 58.000 0.257 0.000 1.454 63 F CB -0.016 39.100 39.000 0.193 0.000 1.103 63 F HN 0.013 nan 8.300 nan 0.000 0.577 64 L N -0.675 120.669 121.223 0.201 0.000 2.156 64 L HA -0.132 4.208 4.340 0.000 0.000 0.208 64 L C 2.497 179.463 176.870 0.159 0.000 1.095 64 L CA 1.438 56.385 54.840 0.178 0.000 0.770 64 L CB -0.886 41.231 42.059 0.096 0.000 0.914 64 L HN 0.071 nan 8.230 nan 0.000 0.439 65 S N -1.419 114.266 115.700 -0.025 0.000 2.368 65 S HA -0.218 4.252 4.470 0.000 0.000 0.225 65 S C 2.035 176.594 174.600 -0.068 0.000 1.030 65 S CA 1.342 59.463 58.200 -0.132 0.000 0.999 65 S CB -0.478 62.513 63.200 -0.347 0.000 0.844 65 S HN 0.610 nan 8.310 nan 0.000 0.459 66 Y N -0.119 120.263 120.300 0.138 0.000 2.333 66 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 66 Y C 2.104 178.111 175.900 0.178 0.000 1.144 66 Y CA 1.034 59.222 58.100 0.148 0.000 1.228 66 Y CB -0.368 38.211 38.460 0.199 0.000 0.985 66 Y HN 0.389 nan 8.280 nan 0.000 0.542 67 F N 0.005 120.073 119.950 0.197 0.000 2.146 67 F HA -0.160 4.367 4.527 0.000 0.000 0.298 67 F C 1.978 177.824 175.800 0.077 0.000 1.096 67 F CA 1.038 59.113 58.000 0.124 0.000 1.275 67 F CB -0.610 38.452 39.000 0.102 0.000 1.008 67 F HN -0.205 nan 8.300 nan 0.000 0.480 68 V N 0.073 119.976 119.914 -0.017 0.000 2.548 68 V HA -0.160 3.960 4.120 0.000 0.000 0.249 68 V C 0.589 176.624 176.094 -0.098 0.000 1.055 68 V CA 0.927 63.148 62.300 -0.133 0.000 1.065 68 V CB -0.794 31.014 31.823 -0.024 0.000 0.681 68 V HN 0.164 nan 8.190 nan 0.000 0.462 69 E N 0.993 121.183 120.200 -0.016 0.000 2.265 69 E HA 0.394 4.744 4.350 0.000 0.000 0.272 69 E C -0.744 175.856 176.600 -0.001 0.000 1.067 69 E CA -0.002 56.403 56.400 0.009 0.000 0.900 69 E CB 0.825 30.569 29.700 0.072 0.000 1.017 69 E HN 0.137 nan 8.360 nan 0.000 0.431 70 L N 2.151 123.359 121.223 -0.024 0.000 2.582 70 L HA 0.536 4.876 4.340 0.000 0.000 0.257 70 L C -0.321 176.537 176.870 -0.020 0.000 0.974 70 L CA -0.358 54.465 54.840 -0.027 0.000 0.851 70 L CB 1.990 44.008 42.059 -0.068 0.000 1.424 70 L HN 0.484 nan 8.230 nan 0.000 0.412 71 G N 0.338 109.131 108.800 -0.012 0.000 2.537 71 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 71 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 71 G C -0.654 174.238 174.900 -0.013 0.000 1.310 71 G CA 0.139 45.233 45.100 -0.009 0.000 1.027 71 G HN 0.706 nan 8.290 nan 0.000 0.505 72 T N -1.606 112.942 114.554 -0.010 0.000 2.876 72 T HA 0.420 4.770 4.350 0.000 0.000 0.277 72 T C -0.005 174.691 174.700 -0.007 0.000 0.997 72 T CA -0.416 61.678 62.100 -0.010 0.000 0.966 72 T CB 0.873 69.736 68.868 -0.009 0.000 1.312 72 T HN 0.609 nan 8.240 nan 0.000 0.598 73 Q N 2.042 121.838 119.800 -0.006 0.000 2.337 73 Q HA 0.514 4.854 4.340 0.000 0.000 0.255 73 Q C -2.192 173.806 176.000 -0.003 0.000 0.997 73 Q CA -1.329 54.471 55.803 -0.004 0.000 0.925 73 Q CB 0.431 29.167 28.738 -0.004 0.000 1.212 73 Q HN 0.394 nan 8.270 nan 0.000 0.436 74 P HA 0.580 nan 4.420 nan 0.000 0.325 74 P C -1.025 176.274 177.300 -0.001 0.000 1.298 74 P CA -0.457 62.642 63.100 -0.001 0.000 0.771 74 P CB 0.511 32.211 31.700 -0.000 0.000 1.389 75 A N -0.269 122.551 122.820 -0.000 0.000 1.822 75 A HA 0.171 4.491 4.320 0.000 0.000 0.430 75 A C 0.166 177.750 177.584 -0.000 0.000 0.670 75 A CA 0.488 52.525 52.037 -0.000 0.000 0.445 75 A CB -2.626 16.374 19.000 -0.000 0.000 2.517 75 A HN 0.949 nan 8.150 nan 0.000 0.345 76 T N 1.325 115.879 114.554 -0.000 0.000 2.930 76 T HA 0.706 5.056 4.350 0.000 0.000 0.313 76 T C -0.497 174.203 174.700 -0.000 0.000 1.019 76 T CA -0.551 61.549 62.100 -0.000 0.000 1.004 76 T CB 1.490 70.358 68.868 -0.001 0.000 0.987 76 T HN 0.926 nan 8.240 nan 0.000 0.456 77 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 77 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481