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_D DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQXXAKSY 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 0.000 177.581 177.584 -0.004 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 3 K N 1.694 122.091 120.400 -0.005 0.000 2.473 3 K HA 0.655 4.975 4.320 0.000 0.000 0.246 3 K C 0.225 176.821 176.600 -0.007 0.000 1.011 3 K CA 0.070 56.354 56.287 -0.006 0.000 0.984 3 K CB 1.290 33.787 32.500 -0.006 0.000 1.250 3 K HN 0.817 nan 8.250 nan 0.000 0.454 4 E N 1.282 121.478 120.200 -0.006 0.000 1.637 4 E HA -0.051 4.299 4.350 0.000 0.000 0.219 4 E C -1.282 175.314 176.600 -0.006 0.000 1.053 4 E CA 0.143 56.539 56.400 -0.007 0.000 1.275 4 E CB 0.074 29.769 29.700 -0.007 0.000 4.322 4 E HN 0.330 nan 8.360 nan 0.000 0.847 5 P HA -0.074 nan 4.420 nan 0.000 0.218 5 P C 0.862 178.160 177.300 -0.002 0.000 1.148 5 P CA 0.789 63.887 63.100 -0.003 0.000 0.822 5 P CB -0.176 31.523 31.700 -0.002 0.000 0.784 6 C N 0.688 119.987 119.300 -0.003 0.000 3.247 6 C HA 0.390 4.850 4.460 0.000 0.000 0.573 6 C C 1.435 176.422 174.990 -0.004 0.000 1.106 6 C CA 0.010 59.027 59.018 -0.002 0.000 1.209 6 C CB -2.478 25.260 27.740 -0.003 0.000 1.460 6 C HN 0.197 nan 8.230 nan 0.000 0.634 7 V N 0.957 120.869 119.914 -0.002 0.000 3.091 7 V HA 0.063 4.183 4.120 0.000 0.000 0.245 7 V C 1.752 177.846 176.094 0.000 0.000 1.769 7 V CA 0.506 62.804 62.300 -0.004 0.000 0.989 7 V CB -0.336 31.481 31.823 -0.011 0.000 0.961 7 V HN 0.471 nan 8.190 nan 0.000 0.382 8 E N 1.503 121.702 120.200 -0.001 0.000 2.077 8 E HA -0.133 4.217 4.350 0.000 0.000 0.193 8 E C 2.137 178.741 176.600 0.005 0.000 0.989 8 E CA 1.868 58.266 56.400 -0.003 0.000 0.800 8 E CB -0.348 29.349 29.700 -0.006 0.000 0.746 8 E HN 0.820 nan 8.360 nan 0.000 0.452 9 S N 0.034 115.742 115.700 0.012 0.000 2.527 9 S HA 0.069 4.539 4.470 0.000 0.000 0.222 9 S C 2.081 176.703 174.600 0.037 0.000 0.985 9 S CA 0.161 58.374 58.200 0.022 0.000 0.921 9 S CB -0.211 63.000 63.200 0.019 0.000 0.772 9 S HN 0.107 nan 8.310 nan 0.000 0.529 10 L N 1.582 122.826 121.223 0.035 0.000 2.202 10 L HA 0.070 4.410 4.340 0.000 0.000 0.205 10 L C 2.712 179.632 176.870 0.084 0.000 1.083 10 L CA 0.781 55.651 54.840 0.051 0.000 0.790 10 L CB -0.661 41.414 42.059 0.027 0.000 0.942 10 L HN 0.363 nan 8.230 nan 0.000 0.452 11 V N -2.925 117.028 119.914 0.065 0.000 2.626 11 V HA -0.176 3.944 4.120 0.000 0.000 0.252 11 V C 2.536 178.719 176.094 0.148 0.000 1.067 11 V CA 1.807 64.164 62.300 0.095 0.000 1.081 11 V CB -0.957 30.886 31.823 0.033 0.000 0.686 11 V HN 0.521 nan 8.190 nan 0.000 0.468 12 S N -0.164 115.599 115.700 0.106 0.000 2.406 12 S HA -0.171 4.299 4.470 0.000 0.000 0.228 12 S C 1.957 176.677 174.600 0.199 0.000 1.020 12 S CA 1.233 59.514 58.200 0.136 0.000 0.965 12 S CB -0.463 62.780 63.200 0.072 0.000 0.798 12 S HN 0.725 nan 8.310 nan 0.000 0.488 13 Q N -0.145 119.751 119.800 0.161 0.000 2.016 13 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 13 Q C 2.008 178.111 176.000 0.172 0.000 0.978 13 Q CA 1.641 57.530 55.803 0.143 0.000 0.833 13 Q CB -0.422 28.386 28.738 0.116 0.000 0.895 13 Q HN 0.699 nan 8.270 nan 0.000 0.427 14 Y N 0.360 120.714 120.300 0.089 0.000 2.274 14 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 14 Y C 1.919 177.887 175.900 0.113 0.000 1.145 14 Y CA 1.117 59.264 58.100 0.078 0.000 1.203 14 Y CB -0.159 38.340 38.460 0.065 0.000 0.984 14 Y HN 0.114 nan 8.280 nan 0.000 0.533 15 F N 0.882 120.879 119.950 0.078 0.000 2.171 15 F HA -0.237 4.290 4.527 0.000 0.000 0.300 15 F C 2.133 177.906 175.800 -0.046 0.000 1.090 15 F CA 2.056 60.065 58.000 0.016 0.000 1.293 15 F CB -0.415 38.615 39.000 0.050 0.000 1.013 15 F HN 0.126 nan 8.300 nan 0.000 0.486 16 Q N -1.046 118.733 119.800 -0.035 0.000 2.212 16 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 16 Q C 2.062 177.970 176.000 -0.153 0.000 0.950 16 Q CA 1.614 57.341 55.803 -0.126 0.000 0.863 16 Q CB -0.264 28.479 28.738 0.009 0.000 0.944 16 Q HN 0.323 nan 8.270 nan 0.000 0.465 17 T N 0.842 115.306 114.554 -0.149 0.000 2.684 17 T HA -0.148 4.202 4.350 0.000 0.000 0.267 17 T C 1.908 176.485 174.700 -0.206 0.000 1.036 17 T CA 1.348 63.350 62.100 -0.164 0.000 1.148 17 T CB -0.348 68.409 68.868 -0.184 0.000 0.863 17 T HN 0.132 nan 8.240 nan 0.000 0.436 18 V N 1.219 120.919 119.914 -0.357 0.000 2.515 18 V HA -0.160 3.960 4.120 0.000 0.000 0.250 18 V C 2.368 178.395 176.094 -0.113 0.000 1.058 18 V CA 2.171 64.313 62.300 -0.263 0.000 1.064 18 V CB -0.856 30.745 31.823 -0.369 0.000 0.675 18 V HN 0.558 nan 8.190 nan 0.000 0.461 19 T N -0.343 114.082 114.554 -0.215 0.000 2.812 19 T HA -0.111 4.239 4.350 0.000 0.000 0.264 19 T C 1.585 176.218 174.700 -0.112 0.000 1.042 19 T CA 1.454 63.436 62.100 -0.195 0.000 1.140 19 T CB -0.332 68.354 68.868 -0.303 0.000 0.870 19 T HN 0.541 nan 8.240 nan 0.000 0.445 20 D N 0.307 120.655 120.400 -0.087 0.000 2.178 20 D HA -0.066 4.574 4.640 0.000 0.000 0.202 20 D C 1.709 177.996 176.300 -0.021 0.000 0.974 20 D CA 0.777 54.746 54.000 -0.051 0.000 0.841 20 D CB -0.231 40.548 40.800 -0.035 0.000 0.953 20 D HN 0.447 nan 8.370 nan 0.000 0.478 21 Y N 1.664 121.897 120.300 -0.111 0.000 2.200 21 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 21 Y C 2.304 178.158 175.900 -0.077 0.000 1.137 21 Y CA 1.880 59.926 58.100 -0.090 0.000 1.163 21 Y CB -0.540 37.857 38.460 -0.105 0.000 0.988 21 Y HN -0.085 nan 8.280 nan 0.000 0.518 22 G N 0.245 108.897 108.800 -0.246 0.000 2.443 22 G HA2 -0.218 3.743 3.960 0.000 0.000 0.219 22 G HA3 -0.218 3.743 3.960 0.000 0.000 0.219 22 G C 1.615 176.369 174.900 -0.243 0.000 1.131 22 G CA 0.793 45.710 45.100 -0.306 0.000 0.775 22 G HN 0.422 nan 8.290 nan 0.000 0.547 23 K N 0.456 120.753 120.400 -0.171 0.000 2.103 23 K HA -0.019 4.301 4.320 0.000 0.000 0.204 23 K C 1.992 178.513 176.600 -0.131 0.000 1.052 23 K CA 1.140 57.352 56.287 -0.124 0.000 0.945 23 K CB -0.042 32.407 32.500 -0.085 0.000 0.722 23 K HN 0.138 nan 8.250 nan 0.000 0.443 24 D N 1.061 121.368 120.400 -0.155 0.000 2.144 24 D HA -0.135 4.505 4.640 0.000 0.000 0.199 24 D C 1.782 177.986 176.300 -0.159 0.000 0.984 24 D CA 1.117 55.038 54.000 -0.132 0.000 0.834 24 D CB 0.067 40.801 40.800 -0.109 0.000 0.955 24 D HN 0.184 nan 8.370 nan 0.000 0.465 25 L N -0.036 121.035 121.223 -0.254 0.000 2.477 25 L HA 0.067 4.407 4.340 0.000 0.000 0.220 25 L C 2.107 178.883 176.870 -0.158 0.000 1.106 25 L CA -0.063 54.643 54.840 -0.222 0.000 0.851 25 L CB -0.061 41.798 42.059 -0.333 0.000 0.994 25 L HN -0.031 nan 8.230 nan 0.000 0.462 26 M N 0.601 120.111 119.600 -0.151 0.000 2.213 26 M HA -0.182 4.298 4.480 0.000 0.000 0.263 26 M C 1.875 178.129 176.300 -0.076 0.000 1.062 26 M CA 1.792 57.029 55.300 -0.104 0.000 1.105 26 M CB -0.299 32.244 32.600 -0.095 0.000 1.385 26 M HN 0.137 nan 8.290 nan 0.000 0.417 27 E N -0.391 119.764 120.200 -0.074 0.000 2.150 27 E HA -0.180 4.170 4.350 0.000 0.000 0.193 27 E C 1.638 178.210 176.600 -0.048 0.000 0.985 27 E CA 1.102 57.470 56.400 -0.053 0.000 0.814 27 E CB -0.183 29.488 29.700 -0.049 0.000 0.752 27 E HN 0.568 nan 8.360 nan 0.000 0.466 28 K N 0.479 120.844 120.400 -0.057 0.000 2.486 28 K HA 0.011 4.331 4.320 0.000 0.000 0.194 28 K C 1.773 178.347 176.600 -0.043 0.000 1.033 28 K CA 0.255 56.514 56.287 -0.047 0.000 1.004 28 K CB 0.491 32.960 32.500 -0.052 0.000 0.798 28 K HN -0.004 nan 8.250 nan 0.000 0.495 29 V N 1.175 121.060 119.914 -0.049 0.000 2.500 29 V HA -0.120 4.000 4.120 0.000 0.000 0.243 29 V C 1.636 177.710 176.094 -0.033 0.000 1.039 29 V CA 1.402 63.677 62.300 -0.042 0.000 1.053 29 V CB -0.142 31.652 31.823 -0.048 0.000 0.695 29 V HN 0.202 nan 8.190 nan 0.000 0.463 30 K N 0.943 121.324 120.400 -0.033 0.000 2.400 30 K HA 0.025 4.345 4.320 0.000 0.000 0.194 30 K C 2.230 178.817 176.600 -0.022 0.000 1.033 30 K CA 0.999 57.270 56.287 -0.026 0.000 1.021 30 K CB -0.009 32.475 32.500 -0.026 0.000 0.808 30 K HN 0.583 nan 8.250 nan 0.000 0.505 31 S N 1.340 117.027 115.700 -0.022 0.000 2.387 31 S HA -0.008 4.462 4.470 0.000 0.000 0.226 31 S C -1.032 173.560 174.600 -0.013 0.000 1.026 31 S CA 0.393 58.583 58.200 -0.017 0.000 0.972 31 S CB -1.140 62.049 63.200 -0.018 0.000 0.814 31 S HN 0.022 nan 8.310 nan 0.000 0.477 32 P HA -0.059 nan 4.420 nan 0.000 0.221 32 P C 0.839 178.130 177.300 -0.014 0.000 1.145 32 P CA 1.186 64.277 63.100 -0.014 0.000 0.795 32 P CB -0.219 31.471 31.700 -0.016 0.000 0.775 33 E N -0.977 119.214 120.200 -0.016 0.000 2.511 33 E HA 0.017 4.367 4.350 0.000 0.000 0.196 33 E C 0.284 176.875 176.600 -0.015 0.000 1.066 33 E CA 0.490 56.879 56.400 -0.019 0.000 0.871 33 E CB -0.156 29.530 29.700 -0.022 0.000 0.863 33 E HN 0.284 nan 8.360 nan 0.000 0.520 34 L N -2.614 118.605 121.223 -0.006 0.000 3.443 34 L HA 0.306 4.646 4.340 0.000 0.000 0.358 34 L C -0.402 176.475 176.870 0.011 0.000 1.338 34 L CA -0.281 54.562 54.840 0.005 0.000 0.905 34 L CB -0.448 41.615 42.059 0.007 0.000 1.317 34 L HN -0.187 nan 8.230 nan 0.000 0.602 39 K N 1.808 122.281 120.400 0.122 0.000 1.984 39 K HA -0.095 4.225 4.320 0.000 0.000 0.209 39 K C 2.137 178.852 176.600 0.192 0.000 1.046 39 K CA 2.252 58.619 56.287 0.134 0.000 0.934 39 K CB -0.413 32.128 32.500 0.069 0.000 0.717 39 K HN 0.607 nan 8.250 nan 0.000 0.438 40 S N -0.358 115.429 115.700 0.146 0.000 2.419 40 S HA -0.160 4.310 4.470 0.000 0.000 0.233 40 S C 2.071 176.761 174.600 0.149 0.000 1.016 40 S CA 0.823 59.097 58.200 0.123 0.000 0.974 40 S CB -0.637 62.617 63.200 0.091 0.000 0.786 40 S HN 0.419 nan 8.310 nan 0.000 0.492 41 Y N 1.170 121.521 120.300 0.085 0.000 2.337 41 Y HA 0.177 4.728 4.550 0.000 0.000 0.293 41 Y C 1.808 177.778 175.900 0.118 0.000 1.123 41 Y CA 0.427 58.575 58.100 0.079 0.000 1.201 41 Y CB -0.393 38.111 38.460 0.073 0.000 1.011 41 Y HN 0.312 nan 8.280 nan 0.000 0.545 42 F N 0.770 120.753 119.950 0.054 0.000 2.293 42 F HA -0.130 4.397 4.527 0.000 0.000 0.300 42 F C 1.931 177.686 175.800 -0.075 0.000 1.086 42 F CA 1.577 59.571 58.000 -0.010 0.000 1.375 42 F CB 0.068 39.090 39.000 0.037 0.000 1.045 42 F HN 0.094 nan 8.300 nan 0.000 0.516 43 E N -0.062 120.110 120.200 -0.046 0.000 2.122 43 E HA -0.139 4.212 4.350 0.000 0.000 0.190 43 E C 1.942 178.427 176.600 -0.190 0.000 0.977 43 E CA 0.706 57.028 56.400 -0.129 0.000 0.820 43 E CB -0.038 29.647 29.700 -0.025 0.000 0.770 43 E HN 0.410 nan 8.360 nan 0.000 0.462 44 K N 0.810 121.087 120.400 -0.204 0.000 2.217 44 K HA -0.066 4.254 4.320 0.000 0.000 0.202 44 K C 2.401 178.795 176.600 -0.344 0.000 1.051 44 K CA 1.248 57.387 56.287 -0.247 0.000 0.952 44 K CB 0.017 32.374 32.500 -0.239 0.000 0.736 44 K HN 0.052 nan 8.250 nan 0.000 0.453 45 S N 1.352 116.773 115.700 -0.465 0.000 2.402 45 S HA -0.116 4.354 4.470 0.000 0.000 0.229 45 S C 1.727 176.149 174.600 -0.296 0.000 1.021 45 S CA 0.898 58.851 58.200 -0.412 0.000 0.974 45 S CB -0.097 62.870 63.200 -0.388 0.000 0.800 45 S HN 0.214 nan 8.310 nan 0.000 0.484 46 K N 1.161 121.367 120.400 -0.324 0.000 2.217 46 K HA 0.047 4.368 4.320 0.000 0.000 0.202 46 K C 1.737 178.230 176.600 -0.178 0.000 1.051 46 K CA 1.195 57.327 56.287 -0.258 0.000 0.952 46 K CB -0.112 32.216 32.500 -0.286 0.000 0.736 46 K HN 0.558 nan 8.250 nan 0.000 0.453 47 E N 0.542 120.639 120.200 -0.172 0.000 2.502 47 E HA -0.083 4.267 4.350 0.000 0.000 0.194 47 E C 1.238 177.772 176.600 -0.110 0.000 1.062 47 E CA 0.375 56.701 56.400 -0.124 0.000 0.867 47 E CB 0.290 29.924 29.700 -0.111 0.000 0.888 47 E HN 0.342 nan 8.360 nan 0.000 0.510 48 Q N -0.691 119.033 119.800 -0.126 0.000 2.477 48 Q HA 0.153 4.493 4.340 0.000 0.000 0.252 48 Q C 1.956 177.906 176.000 -0.083 0.000 0.869 48 Q CA 0.038 55.783 55.803 -0.098 0.000 0.969 48 Q CB 0.568 29.241 28.738 -0.109 0.000 1.144 48 Q HN 0.203 nan 8.270 nan 0.000 0.577 49 L N 0.014 121.177 121.223 -0.099 0.000 2.102 49 L HA -0.017 4.323 4.340 0.000 0.000 0.202 49 L C 2.189 179.015 176.870 -0.073 0.000 1.076 49 L CA 1.150 55.942 54.840 -0.081 0.000 0.761 49 L CB -0.388 41.616 42.059 -0.092 0.000 0.921 49 L HN 0.170 nan 8.230 nan 0.000 0.444 50 T N 0.342 114.845 114.554 -0.085 0.000 2.674 50 T HA -0.093 4.257 4.350 0.000 0.000 0.265 50 T C -0.571 174.092 174.700 -0.062 0.000 1.039 50 T CA 1.392 63.448 62.100 -0.073 0.000 1.150 50 T CB -1.139 67.680 68.868 -0.080 0.000 0.864 50 T HN 0.177 nan 8.240 nan 0.000 0.427 51 P HA 0.027 nan 4.420 nan 0.000 0.222 51 P C 1.435 178.705 177.300 -0.049 0.000 1.147 51 P CA 0.410 63.477 63.100 -0.054 0.000 0.790 51 P CB -0.107 31.561 31.700 -0.053 0.000 0.780 52 L N -0.864 120.330 121.223 -0.048 0.000 2.093 52 L HA -0.081 4.259 4.340 0.000 0.000 0.208 52 L C 1.984 178.830 176.870 -0.040 0.000 1.085 52 L CA 1.746 56.562 54.840 -0.040 0.000 0.755 52 L CB -0.838 41.200 42.059 -0.036 0.000 0.904 52 L HN -0.100 nan 8.230 nan 0.000 0.435 53 I N -1.082 119.462 120.570 -0.043 0.000 2.333 53 I HA -0.178 3.992 4.170 0.000 0.000 0.246 53 I C 1.936 178.024 176.117 -0.049 0.000 1.106 53 I CA 0.658 61.932 61.300 -0.043 0.000 1.411 53 I CB -0.271 37.704 38.000 -0.041 0.000 1.082 53 I HN 0.078 nan 8.210 nan 0.000 0.420 54 K N 1.001 121.371 120.400 -0.051 0.000 2.439 54 K HA -0.086 4.234 4.320 0.000 0.000 0.197 54 K C 1.840 178.404 176.600 -0.061 0.000 1.041 54 K CA 0.683 56.937 56.287 -0.054 0.000 0.970 54 K CB -0.201 32.269 32.500 -0.050 0.000 0.773 54 K HN 0.119 nan 8.250 nan 0.000 0.479 55 K N 0.165 120.530 120.400 -0.059 0.000 2.283 55 K HA 0.000 4.320 4.320 0.000 0.000 0.202 55 K C 1.644 178.188 176.600 -0.093 0.000 1.048 55 K CA 0.870 57.117 56.287 -0.066 0.000 0.948 55 K CB 0.007 32.477 32.500 -0.051 0.000 0.742 55 K HN 0.136 nan 8.250 nan 0.000 0.458 56 A N 0.484 123.249 122.820 -0.092 0.000 2.125 56 A HA -0.047 4.273 4.320 0.000 0.000 0.219 56 A C 2.112 179.605 177.584 -0.152 0.000 1.156 56 A CA 1.501 53.464 52.037 -0.123 0.000 0.671 56 A CB -0.735 18.213 19.000 -0.087 0.000 0.794 56 A HN 0.492 nan 8.150 nan 0.000 0.459 57 G N -1.648 107.081 108.800 -0.118 0.000 2.443 57 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 57 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 57 G C 1.432 176.250 174.900 -0.135 0.000 1.131 57 G CA 1.597 46.630 45.100 -0.112 0.000 0.775 57 G HN 0.485 nan 8.290 nan 0.000 0.547 58 T N -1.144 113.320 114.554 -0.149 0.000 3.023 58 T HA 0.255 4.605 4.350 0.000 0.000 0.253 58 T C 1.732 176.272 174.700 -0.267 0.000 1.038 58 T CA 0.506 62.513 62.100 -0.156 0.000 0.962 58 T CB 0.226 69.036 68.868 -0.098 0.000 1.018 58 T HN 0.423 nan 8.240 nan 0.000 0.521 59 E N 0.379 120.359 120.200 -0.367 0.000 2.098 59 E HA 0.253 4.603 4.350 0.000 0.000 0.196 59 E C 1.974 177.840 176.600 -1.223 0.000 0.955 59 E CA 0.098 56.081 56.400 -0.696 0.000 0.936 59 E CB -0.027 29.440 29.700 -0.389 0.000 1.054 59 E HN 0.248 nan 8.360 nan 0.000 0.482 60 L N 1.438 122.267 121.223 -0.657 0.000 2.046 60 L HA -0.163 4.177 4.340 0.000 0.000 0.208 60 L C 2.540 179.223 176.870 -0.311 0.000 1.077 60 L CA 0.772 55.381 54.840 -0.385 0.000 0.747 60 L CB -0.458 41.520 42.059 -0.134 0.000 0.896 60 L HN 0.060 nan 8.230 nan 0.000 0.432 61 V N 0.043 119.793 119.914 -0.273 0.000 2.407 61 V HA -0.247 3.873 4.120 0.000 0.000 0.248 61 V C 2.074 178.044 176.094 -0.208 0.000 1.055 61 V CA 1.835 64.021 62.300 -0.190 0.000 1.049 61 V CB -0.743 30.995 31.823 -0.141 0.000 0.662 61 V HN 0.470 nan 8.190 nan 0.000 0.455 62 N N -0.012 118.514 118.700 -0.289 0.000 2.270 62 N HA -0.024 4.716 4.740 0.000 0.000 0.181 62 N C 1.655 177.002 175.510 -0.270 0.000 1.016 62 N CA 1.272 54.199 53.050 -0.205 0.000 0.870 62 N CB -0.385 38.006 38.487 -0.160 0.000 0.979 62 N HN 0.545 nan 8.380 nan 0.000 0.431 63 F N -0.143 119.602 119.950 -0.342 0.000 2.146 63 F HA -0.064 4.463 4.527 0.000 0.000 0.298 63 F C 1.409 176.775 175.800 -0.723 0.000 1.096 63 F CA 0.161 57.791 58.000 -0.617 0.000 1.275 63 F CB -0.001 38.878 39.000 -0.202 0.000 1.008 63 F HN 0.001 nan 8.300 nan 0.000 0.480 64 L N -0.643 120.459 121.223 -0.203 0.000 2.478 64 L HA -0.073 4.267 4.340 0.000 0.000 0.223 64 L C 2.401 179.222 176.870 -0.082 0.000 1.140 64 L CA 0.914 55.677 54.840 -0.129 0.000 0.842 64 L CB -0.930 41.051 42.059 -0.130 0.000 0.953 64 L HN 0.003 nan 8.230 nan 0.000 0.452 65 S N -0.173 115.427 115.700 -0.167 0.000 2.345 65 S HA -0.208 4.262 4.470 0.000 0.000 0.220 65 S C 2.117 176.735 174.600 0.030 0.000 1.031 65 S CA 1.615 59.781 58.200 -0.056 0.000 0.996 65 S CB -0.246 62.935 63.200 -0.033 0.000 0.882 65 S HN 0.580 nan 8.310 nan 0.000 0.445 66 Y N -0.735 119.653 120.300 0.146 0.000 2.516 66 Y HA 0.314 4.864 4.550 0.000 0.000 0.291 66 Y C 1.839 177.814 175.900 0.124 0.000 1.131 66 Y CA -0.074 58.094 58.100 0.114 0.000 1.281 66 Y CB -1.074 37.446 38.460 0.101 0.000 1.013 66 Y HN 0.315 nan 8.280 nan 0.000 0.554 67 F N 0.879 120.829 119.950 -0.000 0.000 2.113 67 F HA -0.119 4.408 4.527 0.000 0.000 0.297 67 F C 2.172 178.002 175.800 0.050 0.000 1.103 67 F CA 1.619 59.656 58.000 0.061 0.000 1.248 67 F CB -0.269 38.703 39.000 -0.047 0.000 0.999 67 F HN -0.073 nan 8.300 nan 0.000 0.475 68 V N -0.279 119.797 119.914 0.271 0.000 2.427 68 V HA -0.260 3.860 4.120 0.000 0.000 0.248 68 V C 1.254 177.400 176.094 0.087 0.000 1.051 68 V CA 1.773 64.175 62.300 0.169 0.000 1.048 68 V CB -0.667 31.225 31.823 0.115 0.000 0.666 68 V HN 0.248 nan 8.190 nan 0.000 0.456 69 E N 0.446 120.699 120.200 0.088 0.000 2.261 69 E HA 0.265 4.616 4.350 0.000 0.000 0.308 69 E C -0.724 175.902 176.600 0.044 0.000 1.400 69 E CA -0.112 56.325 56.400 0.063 0.000 1.542 69 E CB -0.103 29.643 29.700 0.077 0.000 1.369 69 E HN 0.305 nan 8.360 nan 0.000 0.493 70 L N 1.300 122.522 121.223 -0.002 0.000 2.662 70 L HA 0.299 4.640 4.340 0.000 0.000 0.237 70 L C -0.386 176.422 176.870 -0.104 0.000 1.158 70 L CA 0.095 54.899 54.840 -0.060 0.000 1.000 70 L CB 0.604 42.607 42.059 -0.094 0.000 1.182 70 L HN 0.282 nan 8.230 nan 0.000 0.598 71 G N -0.082 108.685 108.800 -0.054 0.000 3.249 71 G HA2 0.388 4.348 3.960 0.000 0.000 0.143 71 G HA3 0.388 4.348 3.960 0.000 0.000 0.143 71 G C -0.589 174.296 174.900 -0.025 0.000 1.393 71 G CA 0.429 45.501 45.100 -0.046 0.000 1.216 71 G HN 0.202 nan 8.290 nan 0.000 0.728 72 T N 0.894 115.442 114.554 -0.009 0.000 2.841 72 T HA 0.641 4.991 4.350 0.000 0.000 0.285 72 T C 0.076 174.775 174.700 -0.002 0.000 0.991 72 T CA -0.166 61.930 62.100 -0.005 0.000 0.966 72 T CB 2.305 71.173 68.868 0.000 0.000 0.962 72 T HN 0.525 nan 8.240 nan 0.000 0.438 73 Q N 2.302 122.101 119.800 -0.003 0.000 2.273 73 Q HA 0.120 4.460 4.340 0.000 0.000 0.167 73 Q C -1.892 174.107 176.000 -0.002 0.000 0.686 73 Q CA -0.214 55.589 55.803 -0.001 0.000 0.898 73 Q CB -0.154 28.584 28.738 -0.000 0.000 1.202 73 Q HN 0.409 nan 8.270 nan 0.000 0.365 74 P HA 0.345 nan 4.420 nan 0.000 0.225 74 P C -1.443 175.855 177.300 -0.004 0.000 1.768 74 P CA 0.965 64.063 63.100 -0.004 0.000 0.943 74 P CB 0.098 31.794 31.700 -0.007 0.000 1.936 75 A N 0.758 123.577 122.820 -0.002 0.000 2.089 75 A HA -0.083 4.237 4.320 0.000 0.000 0.260 75 A C 0.692 178.274 177.584 -0.003 0.000 1.378 75 A CA 0.478 52.514 52.037 -0.002 0.000 0.714 75 A CB -2.475 16.523 19.000 -0.002 0.000 1.180 75 A HN 0.519 nan 8.150 nan 0.000 0.304 76 T N 0.584 115.137 114.554 -0.002 0.000 1.861 76 T HA 0.057 4.407 4.350 0.000 0.000 0.607 76 T C 0.160 174.858 174.700 -0.004 0.000 0.930 76 T CA 2.337 64.435 62.100 -0.002 0.000 3.333 76 T CB -0.810 68.057 68.868 -0.000 0.000 1.727 76 T HN 2.609 nan 8.240 nan 0.000 0.336 77 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 77 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481