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 1zzi_1_A DATA FIRST_RESID 8 DATA SEQUENCE GAMGPIITTQ VTIPKDLAGS IIGKGGQRIK QIRHESGASI KIDEPLEGSE DATA SEQUENCE DRIITITGTQ DQIQNAQYLL QNSVKQYSGK FF 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.896 174.900 -0.006 0.000 0.946 8 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 9 A N 0.179 122.996 122.820 -0.006 0.000 2.451 9 A HA 0.543 4.863 4.320 -0.000 0.000 0.266 9 A C 1.047 178.627 177.584 -0.006 0.000 1.119 9 A CA 0.048 52.082 52.037 -0.005 0.000 0.786 9 A CB 0.206 19.204 19.000 -0.004 0.000 1.061 9 A HN 0.533 nan 8.150 nan 0.000 0.503 10 M N 2.070 121.667 119.600 -0.006 0.000 2.509 10 M HA 0.181 4.661 4.480 -0.000 0.000 0.250 10 M C 1.213 177.510 176.300 -0.005 0.000 1.132 10 M CA 1.091 56.387 55.300 -0.006 0.000 1.080 10 M CB -1.344 31.252 32.600 -0.006 0.000 1.408 10 M HN 1.288 nan 8.290 nan 0.000 0.484 11 G N 1.417 110.215 108.800 -0.004 0.000 2.741 11 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.222 11 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.222 11 G C -2.682 172.217 174.900 -0.002 0.000 1.364 11 G CA -1.171 43.928 45.100 -0.003 0.000 0.866 11 G HN 0.218 nan 8.290 nan 0.000 0.555 12 P HA 0.422 nan 4.420 nan 0.000 0.269 12 P C 0.412 177.712 177.300 -0.000 0.000 1.215 12 P CA -0.343 62.757 63.100 -0.000 0.000 0.780 12 P CB 0.384 32.084 31.700 -0.000 0.000 0.898 13 I N 3.111 123.682 120.570 0.001 0.000 2.496 13 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 13 I C 0.702 176.820 176.117 0.002 0.000 1.080 13 I CA 0.089 61.390 61.300 0.001 0.000 1.404 13 I CB -0.115 37.886 38.000 0.002 0.000 1.403 13 I HN 0.249 nan 8.210 nan 0.000 0.539 14 I N 2.042 122.613 120.570 0.002 0.000 3.042 14 I HA 0.607 4.777 4.170 -0.000 0.000 0.310 14 I C -0.696 175.423 176.117 0.004 0.000 1.117 14 I CA -0.637 60.665 61.300 0.003 0.000 1.003 14 I CB 2.405 40.406 38.000 0.002 0.000 1.228 14 I HN 0.224 nan 8.210 nan 0.000 0.443 15 T N 1.632 116.188 114.554 0.004 0.000 2.812 15 T HA 0.581 4.930 4.350 -0.000 0.000 0.282 15 T C -0.445 174.258 174.700 0.005 0.000 0.990 15 T CA -0.389 61.713 62.100 0.005 0.000 0.960 15 T CB 1.647 70.518 68.868 0.004 0.000 0.948 15 T HN 0.735 nan 8.240 nan 0.000 0.438 16 T N 3.548 118.106 114.554 0.006 0.000 2.908 16 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 16 T C -0.651 174.052 174.700 0.006 0.000 1.034 16 T CA -0.878 61.226 62.100 0.006 0.000 1.010 16 T CB 1.859 70.732 68.868 0.008 0.000 1.068 16 T HN 0.458 nan 8.240 nan 0.000 0.481 17 Q N 0.960 120.763 119.800 0.006 0.000 2.345 17 Q HA 0.787 5.127 4.340 -0.000 0.000 0.268 17 Q C -0.974 175.029 176.000 0.005 0.000 1.054 17 Q CA -1.059 54.747 55.803 0.005 0.000 0.835 17 Q CB 2.564 31.304 28.738 0.003 0.000 1.339 17 Q HN 0.596 nan 8.270 nan 0.000 0.447 18 V N -2.165 117.751 119.914 0.004 0.000 3.007 18 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 18 V C -0.330 175.764 176.094 -0.000 0.000 1.120 18 V CA -0.963 61.339 62.300 0.003 0.000 0.980 18 V CB 1.613 33.439 31.823 0.005 0.000 1.033 18 V HN 0.904 nan 8.190 nan 0.000 0.429 19 T N 0.772 115.325 114.554 -0.002 0.000 2.925 19 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 19 T C -0.317 174.377 174.700 -0.010 0.000 1.021 19 T CA -0.563 61.533 62.100 -0.006 0.000 1.042 19 T CB 1.553 70.418 68.868 -0.004 0.000 1.037 19 T HN 1.428 nan 8.240 nan 0.000 0.481 20 I N -1.087 119.472 120.570 -0.018 0.000 2.569 20 I HA 0.639 4.809 4.170 -0.000 0.000 0.296 20 I C -3.078 173.018 176.117 -0.035 0.000 1.028 20 I CA -3.458 57.824 61.300 -0.030 0.000 1.082 20 I CB 1.970 39.944 38.000 -0.043 0.000 1.264 20 I HN 0.306 nan 8.210 nan 0.000 0.429 21 P HA -0.013 nan 4.420 nan 0.000 0.262 21 P C 0.322 177.585 177.300 -0.062 0.000 1.182 21 P CA -0.077 62.998 63.100 -0.040 0.000 0.761 21 P CB 0.581 32.257 31.700 -0.039 0.000 0.795 22 K N 2.778 123.155 120.400 -0.039 0.000 2.160 22 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 22 K C 0.552 177.120 176.600 -0.054 0.000 1.047 22 K CA 1.715 57.980 56.287 -0.036 0.000 0.930 22 K CB -0.435 32.055 32.500 -0.016 0.000 0.720 22 K HN 0.231 nan 8.250 nan 0.000 0.450 23 D N 1.055 121.413 120.400 -0.070 0.000 2.317 23 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 23 D C 1.740 177.903 176.300 -0.228 0.000 0.966 23 D CA 0.675 54.631 54.000 -0.074 0.000 0.876 23 D CB 0.113 40.897 40.800 -0.027 0.000 0.927 23 D HN 0.302 nan 8.370 nan 0.000 0.519 24 L N 0.061 121.079 121.223 -0.342 0.000 2.509 24 L HA 0.157 4.497 4.340 -0.000 0.000 0.222 24 L C 2.316 179.054 176.870 -0.221 0.000 1.123 24 L CA 0.111 54.639 54.840 -0.521 0.000 0.856 24 L CB -0.240 41.554 42.059 -0.441 0.000 0.985 24 L HN -0.080 nan 8.230 nan 0.000 0.456 25 A N 1.066 123.817 122.820 -0.114 0.000 1.940 25 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 25 A C 2.408 179.981 177.584 -0.017 0.000 1.176 25 A CA 1.731 53.737 52.037 -0.051 0.000 0.631 25 A CB -0.993 17.988 19.000 -0.031 0.000 0.814 25 A HN 0.421 nan 8.150 nan 0.000 0.446 26 G N -0.032 108.776 108.800 0.012 0.000 2.432 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 26 G C 1.946 176.879 174.900 0.055 0.000 1.135 26 G CA 1.733 46.858 45.100 0.041 0.000 0.767 26 G HN 0.870 nan 8.290 nan 0.000 0.550 27 S N 1.194 116.944 115.700 0.084 0.000 2.402 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 27 S C 2.365 176.986 174.600 0.035 0.000 1.021 27 S CA 1.435 59.690 58.200 0.092 0.000 0.974 27 S CB -0.350 62.939 63.200 0.149 0.000 0.800 27 S HN 0.636 nan 8.310 nan 0.000 0.484 28 I N -0.290 120.285 120.570 0.008 0.000 2.500 28 I HA 0.218 4.388 4.170 -0.000 0.000 0.252 28 I C 2.010 178.131 176.117 0.008 0.000 1.142 28 I CA 0.800 62.101 61.300 0.002 0.000 1.451 28 I CB -0.486 37.507 38.000 -0.011 0.000 1.093 28 I HN 0.251 nan 8.210 nan 0.000 0.430 29 I N 1.118 121.694 120.570 0.009 0.000 2.339 29 I HA 0.266 4.436 4.170 -0.000 0.000 0.245 29 I C 1.473 177.597 176.117 0.012 0.000 1.096 29 I CA 0.827 62.133 61.300 0.009 0.000 1.408 29 I CB -0.993 37.011 38.000 0.007 0.000 1.092 29 I HN 0.512 nan 8.210 nan 0.000 0.423 30 G N 1.735 110.543 108.800 0.014 0.000 2.758 30 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.686 30 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.686 30 G C -0.476 174.428 174.900 0.006 0.000 1.389 30 G CA -0.893 44.214 45.100 0.012 0.000 0.845 30 G HN 0.061 nan 8.290 nan 0.000 0.572 31 K N 0.896 121.297 120.400 0.002 0.000 2.484 31 K HA 0.390 4.710 4.320 -0.000 0.000 0.280 31 K C 1.665 178.264 176.600 -0.001 0.000 1.013 31 K CA 1.283 57.569 56.287 -0.001 0.000 1.029 31 K CB 0.337 32.834 32.500 -0.005 0.000 0.902 31 K HN 2.278 nan 8.250 nan 0.000 0.481 32 G N 2.117 110.916 108.800 -0.001 0.000 2.180 32 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 32 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 32 G C 0.789 175.689 174.900 0.000 0.000 0.989 32 G CA 1.049 46.148 45.100 -0.001 0.000 0.692 32 G HN 1.177 nan 8.290 nan 0.000 0.526 33 G N -0.658 108.143 108.800 0.003 0.000 2.153 33 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.252 33 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.252 33 G C 1.181 176.086 174.900 0.007 0.000 0.994 33 G CA 1.491 46.594 45.100 0.006 0.000 0.698 33 G HN 1.852 nan 8.290 nan 0.000 0.521 34 Q N -0.644 119.159 119.800 0.005 0.000 2.167 34 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 34 Q C 2.278 178.286 176.000 0.013 0.000 0.970 34 Q CA 1.505 57.312 55.803 0.006 0.000 0.855 34 Q CB -0.151 28.589 28.738 0.002 0.000 0.911 34 Q HN 0.423 nan 8.270 nan 0.000 0.438 35 R N 1.047 121.556 120.500 0.015 0.000 2.057 35 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 35 R C 1.994 178.308 176.300 0.024 0.000 1.136 35 R CA 1.383 57.494 56.100 0.019 0.000 0.952 35 R CB -0.834 29.476 30.300 0.017 0.000 0.848 35 R HN 0.438 nan 8.270 nan 0.000 0.430 36 I N 0.987 121.569 120.570 0.020 0.000 2.394 36 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 36 I C 1.538 177.674 176.117 0.032 0.000 1.136 36 I CA 1.523 62.837 61.300 0.022 0.000 1.425 36 I CB -0.148 37.861 38.000 0.016 0.000 1.079 36 I HN 0.142 nan 8.210 nan 0.000 0.425 37 K N -0.254 120.164 120.400 0.030 0.000 2.063 37 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 37 K C 2.124 178.766 176.600 0.071 0.000 1.048 37 K CA 1.736 58.046 56.287 0.038 0.000 0.928 37 K CB -0.259 32.252 32.500 0.018 0.000 0.713 37 K HN 0.328 nan 8.250 nan 0.000 0.442 38 Q N 1.425 121.263 119.800 0.065 0.000 2.079 38 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 38 Q C 1.788 177.855 176.000 0.110 0.000 0.974 38 Q CA 1.459 57.325 55.803 0.104 0.000 0.840 38 Q CB -0.175 28.607 28.738 0.072 0.000 0.898 38 Q HN 0.309 nan 8.270 nan 0.000 0.430 39 I N -0.115 120.494 120.570 0.066 0.000 2.226 39 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 39 I C 2.420 178.566 176.117 0.047 0.000 1.100 39 I CA 1.294 62.623 61.300 0.048 0.000 1.374 39 I CB -0.245 37.774 38.000 0.032 0.000 1.057 39 I HN 0.185 nan 8.210 nan 0.000 0.413 40 R N -0.389 120.145 120.500 0.057 0.000 2.083 40 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 40 R C 2.423 178.764 176.300 0.067 0.000 1.137 40 R CA 1.979 58.112 56.100 0.054 0.000 0.951 40 R CB -0.720 29.614 30.300 0.057 0.000 0.851 40 R HN 0.409 nan 8.270 nan 0.000 0.434 41 H N 0.754 119.832 119.070 0.013 0.000 2.319 41 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 41 H C 1.987 177.325 175.328 0.016 0.000 1.092 41 H CA 2.189 58.245 56.048 0.012 0.000 1.302 41 H CB -0.026 29.742 29.762 0.011 0.000 1.373 41 H HN 0.287 nan 8.280 nan 0.000 0.497 42 E N -0.375 119.726 120.200 -0.164 0.000 2.047 42 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 42 E C 2.347 178.869 176.600 -0.130 0.000 0.987 42 E CA 1.468 57.749 56.400 -0.197 0.000 0.799 42 E CB -0.128 29.556 29.700 -0.027 0.000 0.752 42 E HN 0.605 nan 8.360 nan 0.000 0.449 43 S N -0.992 114.675 115.700 -0.055 0.000 2.428 43 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 43 S C 1.811 176.388 174.600 -0.039 0.000 1.014 43 S CA 0.984 59.168 58.200 -0.027 0.000 0.957 43 S CB -0.078 63.125 63.200 0.006 0.000 0.784 43 S HN 0.575 nan 8.310 nan 0.000 0.499 44 G N 0.999 109.768 108.800 -0.052 0.000 2.184 44 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.264 44 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.264 44 G C 0.255 175.150 174.900 -0.008 0.000 0.975 44 G CA 0.222 45.301 45.100 -0.035 0.000 0.642 44 G HN 1.367 nan 8.290 nan 0.000 0.536 45 A N 0.120 122.939 122.820 -0.001 0.000 2.340 45 A HA 0.765 5.085 4.320 -0.000 0.000 0.268 45 A C 0.726 178.318 177.584 0.013 0.000 1.100 45 A CA 0.732 52.773 52.037 0.007 0.000 0.803 45 A CB 0.698 19.703 19.000 0.010 0.000 1.043 45 A HN 0.970 nan 8.150 nan 0.000 0.488 46 S N 0.386 116.093 115.700 0.012 0.000 2.565 46 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 46 S C -0.312 174.296 174.600 0.014 0.000 1.309 46 S CA 0.031 58.240 58.200 0.014 0.000 1.043 46 S CB 0.158 63.365 63.200 0.012 0.000 0.939 46 S HN 0.473 nan 8.310 nan 0.000 0.504 47 I N 2.430 123.008 120.570 0.015 0.000 2.534 47 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 47 I C -0.461 175.662 176.117 0.011 0.000 1.077 47 I CA -0.526 60.782 61.300 0.013 0.000 1.051 47 I CB 2.060 40.069 38.000 0.015 0.000 1.234 47 I HN 0.411 nan 8.210 nan 0.000 0.425 48 K N 6.866 127.271 120.400 0.008 0.000 2.345 48 K HA 0.639 4.958 4.320 -0.000 0.000 0.255 48 K C -1.426 175.176 176.600 0.004 0.000 0.934 48 K CA -0.580 55.711 56.287 0.006 0.000 0.801 48 K CB 1.492 33.995 32.500 0.005 0.000 1.137 48 K HN 0.452 nan 8.250 nan 0.000 0.424 49 I N 3.703 124.275 120.570 0.003 0.000 2.355 49 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 49 I C -0.219 175.897 176.117 -0.001 0.000 0.999 49 I CA -0.749 60.551 61.300 -0.000 0.000 1.163 49 I CB 1.192 39.191 38.000 -0.002 0.000 1.316 49 I HN 0.668 nan 8.210 nan 0.000 0.454 50 D N 4.760 125.159 120.400 -0.001 0.000 2.377 50 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 50 D C 0.547 176.846 176.300 -0.002 0.000 1.196 50 D CA -0.286 53.713 54.000 -0.001 0.000 0.962 50 D CB 1.135 41.934 40.800 -0.001 0.000 1.127 50 D HN 0.328 nan 8.370 nan 0.000 0.471 51 E N 0.976 121.176 120.200 -0.001 0.000 2.408 51 E HA 0.136 4.486 4.350 -0.000 0.000 0.259 51 E C -1.947 174.652 176.600 -0.002 0.000 1.110 51 E CA -1.147 55.252 56.400 -0.002 0.000 0.929 51 E CB -0.137 29.563 29.700 -0.001 0.000 0.971 51 E HN 0.237 nan 8.360 nan 0.000 0.438 52 P HA 0.036 nan 4.420 nan 0.000 0.269 52 P C 0.124 177.424 177.300 -0.001 0.000 1.209 52 P CA 0.157 63.256 63.100 -0.002 0.000 0.776 52 P CB 0.525 32.224 31.700 -0.002 0.000 0.876 53 L N 0.935 122.158 121.223 -0.001 0.000 2.476 53 L HA 0.114 4.454 4.340 -0.000 0.000 0.264 53 L C 1.209 178.079 176.870 0.001 0.000 1.224 53 L CA -0.281 54.559 54.840 0.000 0.000 0.821 53 L CB -0.429 41.630 42.059 0.000 0.000 1.101 53 L HN 0.410 nan 8.230 nan 0.000 0.488 54 E N 1.111 121.311 120.200 0.001 0.000 2.752 54 E HA -0.003 4.347 4.350 -0.000 0.000 0.241 54 E C 0.827 177.428 176.600 0.002 0.000 1.016 54 E CA 0.871 57.272 56.400 0.001 0.000 0.952 54 E CB -0.074 29.627 29.700 0.001 0.000 0.921 54 E HN 0.804 nan 8.360 nan 0.000 0.515 55 G N 3.232 112.033 108.800 0.002 0.000 2.246 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 55 G C 0.083 174.985 174.900 0.003 0.000 1.055 55 G CA 0.509 45.611 45.100 0.003 0.000 0.851 55 G HN 0.499 nan 8.290 nan 0.000 0.500 56 S N -1.378 114.324 115.700 0.002 0.000 2.549 56 S HA 0.587 5.057 4.470 -0.000 0.000 0.297 56 S C 1.094 175.695 174.600 0.002 0.000 1.115 56 S CA -0.097 58.104 58.200 0.002 0.000 1.059 56 S CB 1.426 64.626 63.200 0.000 0.000 1.046 56 S HN 0.325 nan 8.310 nan 0.000 0.506 57 E N 1.357 121.558 120.200 0.002 0.000 2.478 57 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 57 E C -0.500 176.098 176.600 -0.003 0.000 1.045 57 E CA 0.346 56.748 56.400 0.002 0.000 0.868 57 E CB 0.277 29.980 29.700 0.006 0.000 0.885 57 E HN 0.590 nan 8.360 nan 0.000 0.505 58 D N 0.299 120.697 120.400 -0.004 0.000 2.269 58 D HA 0.315 4.955 4.640 -0.000 0.000 0.244 58 D C -0.208 176.086 176.300 -0.009 0.000 0.992 58 D CA -0.423 53.572 54.000 -0.008 0.000 0.894 58 D CB 1.481 42.278 40.800 -0.006 0.000 1.248 58 D HN -0.120 nan 8.370 nan 0.000 0.468 59 R N 0.684 121.176 120.500 -0.013 0.000 2.589 59 R HA 0.594 4.934 4.340 -0.000 0.000 0.293 59 R C -0.260 176.034 176.300 -0.009 0.000 0.963 59 R CA -0.764 55.330 56.100 -0.010 0.000 0.905 59 R CB 1.926 32.218 30.300 -0.013 0.000 1.144 59 R HN 0.305 nan 8.270 nan 0.000 0.459 60 I N 4.030 124.596 120.570 -0.005 0.000 2.331 60 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 60 I C 0.007 176.122 176.117 -0.003 0.000 0.998 60 I CA -0.383 60.915 61.300 -0.003 0.000 1.267 60 I CB 1.048 39.047 38.000 -0.001 0.000 1.386 60 I HN 0.349 nan 8.210 nan 0.000 0.476 61 I N 5.472 126.041 120.570 -0.002 0.000 2.359 61 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 61 I C -0.207 175.911 176.117 0.003 0.000 0.987 61 I CA -0.356 60.944 61.300 -0.000 0.000 1.225 61 I CB 1.690 39.689 38.000 -0.001 0.000 1.366 61 I HN 0.480 nan 8.210 nan 0.000 0.466 62 T N 6.940 121.496 114.554 0.004 0.000 2.792 62 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 62 T C -0.214 174.490 174.700 0.007 0.000 0.990 62 T CA -0.353 61.750 62.100 0.005 0.000 0.960 62 T CB 1.236 70.107 68.868 0.004 0.000 0.939 62 T HN 0.284 nan 8.240 nan 0.000 0.439 63 I N 2.675 123.250 120.570 0.008 0.000 2.436 63 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 63 I C -0.113 176.010 176.117 0.009 0.000 1.010 63 I CA -0.688 60.618 61.300 0.010 0.000 1.098 63 I CB 2.090 40.098 38.000 0.012 0.000 1.266 63 I HN 0.486 nan 8.210 nan 0.000 0.434 64 T N 4.170 118.729 114.554 0.008 0.000 2.841 64 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 64 T C -0.042 174.662 174.700 0.007 0.000 0.991 64 T CA -0.674 61.431 62.100 0.007 0.000 0.966 64 T CB 1.899 70.771 68.868 0.007 0.000 0.962 64 T HN 0.991 nan 8.240 nan 0.000 0.438 65 G N 1.596 110.399 108.800 0.005 0.000 2.340 65 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 65 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 65 G C -0.307 174.595 174.900 0.002 0.000 1.291 65 G CA -0.365 44.737 45.100 0.003 0.000 0.841 65 G HN 0.825 nan 8.290 nan 0.000 0.500 66 T N -1.629 112.925 114.554 -0.000 0.000 2.795 66 T HA 0.265 4.615 4.350 -0.000 0.000 0.314 66 T C 1.406 176.106 174.700 -0.001 0.000 1.069 66 T CA 0.872 62.971 62.100 -0.001 0.000 1.071 66 T CB 1.292 70.158 68.868 -0.004 0.000 0.988 66 T HN 0.676 nan 8.240 nan 0.000 0.543 67 Q N 0.623 120.422 119.800 -0.002 0.000 2.077 67 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 67 Q C 1.770 177.769 176.000 -0.002 0.000 0.989 67 Q CA 2.259 58.061 55.803 -0.001 0.000 0.853 67 Q CB -0.819 27.918 28.738 -0.003 0.000 0.907 67 Q HN 0.797 nan 8.270 nan 0.000 0.418 68 D N -0.353 120.043 120.400 -0.006 0.000 2.149 68 D HA -0.166 4.473 4.640 -0.000 0.000 0.198 68 D C 1.851 178.148 176.300 -0.006 0.000 0.990 68 D CA 1.178 55.172 54.000 -0.010 0.000 0.839 68 D CB -0.047 40.744 40.800 -0.014 0.000 0.948 68 D HN 0.493 nan 8.370 nan 0.000 0.460 69 Q N -0.067 119.731 119.800 -0.004 0.000 2.079 69 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 69 Q C 2.470 178.475 176.000 0.009 0.000 0.974 69 Q CA 0.596 56.398 55.803 -0.001 0.000 0.840 69 Q CB 0.124 28.860 28.738 -0.003 0.000 0.898 69 Q HN 0.320 nan 8.270 nan 0.000 0.430 70 I N 0.642 121.218 120.570 0.010 0.000 2.252 70 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 70 I C 2.336 178.469 176.117 0.026 0.000 1.102 70 I CA 1.203 62.513 61.300 0.016 0.000 1.385 70 I CB -0.150 37.857 38.000 0.012 0.000 1.064 70 I HN 0.278 nan 8.210 nan 0.000 0.414 71 Q N 0.260 120.072 119.800 0.021 0.000 2.061 71 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 71 Q C 2.025 178.057 176.000 0.053 0.000 0.984 71 Q CA 2.033 57.852 55.803 0.027 0.000 0.846 71 Q CB -0.365 28.374 28.738 0.002 0.000 0.902 71 Q HN 0.553 nan 8.270 nan 0.000 0.421 72 N N -0.221 118.503 118.700 0.041 0.000 2.084 72 N HA -0.185 4.554 4.740 -0.000 0.000 0.190 72 N C 1.812 177.384 175.510 0.103 0.000 1.030 72 N CA 0.906 53.999 53.050 0.071 0.000 0.849 72 N CB -0.029 38.477 38.487 0.033 0.000 1.012 72 N HN 0.216 nan 8.380 nan 0.000 0.423 73 A N 1.005 123.863 122.820 0.062 0.000 1.883 73 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 73 A C 2.096 179.718 177.584 0.063 0.000 1.186 73 A CA 1.377 53.446 52.037 0.053 0.000 0.624 73 A CB -0.769 18.250 19.000 0.032 0.000 0.822 73 A HN 0.472 nan 8.150 nan 0.000 0.444 74 Q N -2.053 117.790 119.800 0.071 0.000 2.061 74 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 74 Q C 2.078 178.138 176.000 0.101 0.000 0.984 74 Q CA 1.967 57.813 55.803 0.071 0.000 0.846 74 Q CB -0.417 28.363 28.738 0.070 0.000 0.902 74 Q HN 0.814 nan 8.270 nan 0.000 0.421 75 Y N 1.319 121.623 120.300 0.005 0.000 2.128 75 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 75 Y C 1.889 177.796 175.900 0.012 0.000 1.154 75 Y CA 1.466 59.571 58.100 0.008 0.000 1.149 75 Y CB -0.290 38.173 38.460 0.006 0.000 0.976 75 Y HN 0.028 nan 8.280 nan 0.000 0.505 76 L N -0.867 120.372 121.223 0.027 0.000 2.141 76 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 76 L C 2.379 179.209 176.870 -0.067 0.000 1.094 76 L CA 0.899 55.707 54.840 -0.054 0.000 0.763 76 L CB -0.527 41.550 42.059 0.030 0.000 0.908 76 L HN 0.273 nan 8.230 nan 0.000 0.437 77 L N -0.834 120.370 121.223 -0.031 0.000 2.056 77 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 77 L C 2.659 179.498 176.870 -0.051 0.000 1.078 77 L CA 0.933 55.757 54.840 -0.028 0.000 0.749 77 L CB -0.339 41.716 42.059 -0.007 0.000 0.901 77 L HN 0.240 nan 8.230 nan 0.000 0.433 78 Q N 0.386 120.142 119.800 -0.074 0.000 2.050 78 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 78 Q C 1.995 177.921 176.000 -0.123 0.000 0.980 78 Q CA 1.709 57.462 55.803 -0.084 0.000 0.840 78 Q CB -0.076 28.611 28.738 -0.085 0.000 0.898 78 Q HN 0.353 nan 8.270 nan 0.000 0.424 79 N N -0.553 118.004 118.700 -0.238 0.000 2.137 79 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 79 N C 1.717 177.174 175.510 -0.088 0.000 1.017 79 N CA 1.403 54.320 53.050 -0.223 0.000 0.859 79 N CB -0.477 37.821 38.487 -0.314 0.000 1.002 79 N HN 0.139 nan 8.380 nan 0.000 0.428 80 S N 0.248 115.912 115.700 -0.060 0.000 2.368 80 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 80 S C 2.213 176.834 174.600 0.034 0.000 1.030 80 S CA 0.824 59.018 58.200 -0.009 0.000 0.999 80 S CB -0.258 62.937 63.200 -0.009 0.000 0.844 80 S HN 0.124 nan 8.310 nan 0.000 0.459 81 V N 2.783 122.717 119.914 0.033 0.000 2.277 81 V HA -0.339 3.780 4.120 -0.000 0.000 0.253 81 V C 2.275 178.484 176.094 0.192 0.000 1.067 81 V CA 1.926 64.289 62.300 0.106 0.000 1.047 81 V CB -0.857 31.024 31.823 0.096 0.000 0.649 81 V HN 0.514 nan 8.190 nan 0.000 0.447 82 K N -0.086 120.385 120.400 0.118 0.000 2.107 82 K HA -0.311 4.009 4.320 -0.000 0.000 0.211 82 K C 2.073 178.748 176.600 0.126 0.000 1.049 82 K CA 2.127 58.487 56.287 0.122 0.000 0.927 82 K CB -0.345 32.185 32.500 0.050 0.000 0.714 82 K HN 0.537 nan 8.250 nan 0.000 0.452 83 Q N 0.030 119.885 119.800 0.092 0.000 2.482 83 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 83 Q C -0.239 175.809 176.000 0.080 0.000 0.961 83 Q CA -0.097 55.747 55.803 0.068 0.000 0.945 83 Q CB -0.006 28.756 28.738 0.040 0.000 1.012 83 Q HN 0.237 nan 8.270 nan 0.000 0.515 84 Y N 0.469 120.760 120.300 -0.015 0.000 2.620 84 Y HA -0.060 4.489 4.550 -0.000 0.000 0.330 84 Y C 0.907 176.728 175.900 -0.133 0.000 1.186 84 Y CA 0.163 58.201 58.100 -0.102 0.000 1.467 84 Y CB 0.715 39.057 38.460 -0.196 0.000 1.262 84 Y HN -0.008 nan 8.280 nan 0.000 0.550 85 S N 2.742 118.073 115.700 -0.614 0.000 2.524 85 S HA 0.354 4.824 4.470 -0.000 0.000 0.215 85 S C 0.847 175.006 174.600 -0.736 0.000 0.986 85 S CA 0.002 57.893 58.200 -0.515 0.000 0.911 85 S CB -0.161 62.889 63.200 -0.250 0.000 0.805 85 S HN 0.861 nan 8.310 nan 0.000 0.501 86 G N 1.151 109.079 108.800 -1.454 0.000 2.531 86 G HA2 0.501 4.460 3.960 -0.000 0.000 0.281 86 G HA3 0.501 4.460 3.960 -0.000 0.000 0.281 86 G C -0.897 173.546 174.900 -0.762 0.000 1.382 86 G CA -1.114 43.429 45.100 -0.929 0.000 1.045 86 G HN 0.333 nan 8.290 nan 0.000 0.533 87 K N -0.483 119.746 120.400 -0.284 0.000 2.276 87 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 87 K C 0.203 176.821 176.600 0.030 0.000 1.044 87 K CA -0.266 55.941 56.287 -0.132 0.000 0.944 87 K CB 1.285 33.736 32.500 -0.081 0.000 1.012 87 K HN 0.338 nan 8.250 nan 0.000 0.472 88 F N 2.127 122.136 119.950 0.098 0.000 2.367 88 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 88 F C 0.673 176.634 175.800 0.267 0.000 1.094 88 F CA 0.684 58.819 58.000 0.225 0.000 1.409 88 F CB 0.117 39.251 39.000 0.223 0.000 1.064 88 F HN 0.532 nan 8.300 nan 0.000 0.528 89 F N 0.000 120.097 119.950 0.245 0.000 2.286 89 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 89 F CA 0.000 58.084 58.000 0.139 0.000 1.383 89 F CB 0.000 39.071 39.000 0.119 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574