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 1nz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPEKLKILEW IEGKERNIRA LLSTXHTVLW AGETKWKPVG XADLVTPEQV DATA SEQUENCE KKVYRKAVLV VHPDKATGQP YEQYAKXIFX ELNDAWSEFE NQGQKPLY 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.057 0.000 2.045 1 D CA 0.000 54.049 54.000 0.082 0.000 0.868 1 D CB 0.000 40.883 40.800 0.139 0.000 0.688 2 P HA -0.164 nan 4.420 nan 0.000 0.213 2 P C 1.165 178.436 177.300 -0.048 0.000 1.170 2 P CA 1.358 64.456 63.100 -0.003 0.000 0.902 2 P CB 0.147 31.844 31.700 -0.004 0.000 0.789 3 E N 0.135 120.269 120.200 -0.110 0.000 2.108 3 E HA -0.267 4.080 4.350 -0.005 0.000 0.203 3 E C 2.000 178.417 176.600 -0.304 0.000 1.022 3 E CA 1.764 57.980 56.400 -0.306 0.000 0.823 3 E CB -0.569 28.758 29.700 -0.622 0.000 0.744 3 E HN 0.119 nan 8.360 nan 0.000 0.456 4 K N -0.500 119.816 120.400 -0.140 0.000 2.063 4 K HA -0.188 4.128 4.320 -0.005 0.000 0.208 4 K C 2.103 178.723 176.600 0.033 0.000 1.048 4 K CA 1.395 57.708 56.287 0.043 0.000 0.928 4 K CB -0.286 32.332 32.500 0.195 0.000 0.713 4 K HN 0.200 nan 8.250 nan 0.000 0.442 5 L N 1.891 123.124 121.223 0.017 0.000 2.056 5 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 5 L C 2.218 179.101 176.870 0.023 0.000 1.078 5 L CA 1.788 56.644 54.840 0.027 0.000 0.749 5 L CB -0.511 41.560 42.059 0.020 0.000 0.901 5 L HN 0.115 nan 8.230 nan 0.000 0.433 6 K N -0.512 119.878 120.400 -0.016 0.000 2.103 6 K HA -0.179 4.138 4.320 -0.005 0.000 0.207 6 K C 1.967 178.590 176.600 0.037 0.000 1.048 6 K CA 1.509 57.786 56.287 -0.017 0.000 0.930 6 K CB -0.057 32.391 32.500 -0.086 0.000 0.716 6 K HN 0.318 nan 8.250 nan 0.000 0.444 7 I N 1.532 122.119 120.570 0.028 0.000 2.202 7 I HA -0.257 3.910 4.170 -0.005 0.000 0.242 7 I C 2.350 178.610 176.117 0.238 0.000 1.091 7 I CA 1.141 62.529 61.300 0.147 0.000 1.368 7 I CB -1.089 36.988 38.000 0.129 0.000 1.058 7 I HN 0.206 nan 8.210 nan 0.000 0.410 8 L N 0.318 121.627 121.223 0.144 0.000 2.046 8 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 8 L C 2.639 179.569 176.870 0.100 0.000 1.077 8 L CA 1.235 56.142 54.840 0.113 0.000 0.747 8 L CB -0.572 41.533 42.059 0.077 0.000 0.896 8 L HN 0.254 nan 8.230 nan 0.000 0.432 9 E N -0.674 119.589 120.200 0.104 0.000 2.110 9 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 9 E C 1.814 178.491 176.600 0.128 0.000 0.988 9 E CA 1.395 57.848 56.400 0.088 0.000 0.804 9 E CB -0.306 29.439 29.700 0.075 0.000 0.745 9 E HN 0.595 nan 8.360 nan 0.000 0.458 10 W N 1.867 123.148 121.300 -0.031 0.000 2.379 10 W HA -0.095 4.562 4.660 -0.005 0.000 0.307 10 W C 2.007 178.510 176.519 -0.028 0.000 1.200 10 W CA 1.198 58.519 57.345 -0.040 0.000 1.297 10 W CB -0.462 28.964 29.460 -0.057 0.000 1.140 10 W HN -0.096 nan 8.180 nan 0.000 0.507 11 I N 0.620 121.141 120.570 -0.082 0.000 2.163 11 I HA -0.244 3.923 4.170 -0.005 0.000 0.243 11 I C 0.977 176.957 176.117 -0.229 0.000 1.085 11 I CA 1.298 62.417 61.300 -0.302 0.000 1.347 11 I CB -1.164 36.791 38.000 -0.077 0.000 1.044 11 I HN -0.108 nan 8.210 nan 0.000 0.408 12 E N 1.284 121.424 120.200 -0.100 0.000 2.694 12 E HA 0.029 4.376 4.350 -0.005 0.000 0.250 12 E C 0.901 177.437 176.600 -0.106 0.000 0.963 12 E CA 1.191 57.546 56.400 -0.075 0.000 0.949 12 E CB 0.022 29.706 29.700 -0.027 0.000 0.911 12 E HN 0.473 nan 8.360 nan 0.000 0.500 13 G N 4.638 113.378 108.800 -0.101 0.000 2.258 13 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.233 13 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.233 13 G C 0.729 175.550 174.900 -0.131 0.000 1.006 13 G CA 0.475 45.516 45.100 -0.097 0.000 0.620 13 G HN 0.549 nan 8.290 nan 0.000 0.511 14 K N 1.165 121.442 120.400 -0.206 0.000 2.402 14 K HA 0.203 4.520 4.320 -0.005 0.000 0.204 14 K C 0.415 176.881 176.600 -0.223 0.000 1.056 14 K CA 0.039 56.183 56.287 -0.238 0.000 1.069 14 K CB 0.555 32.820 32.500 -0.392 0.000 0.888 14 K HN 0.601 nan 8.250 nan 0.000 0.546 15 E N 2.835 122.924 120.200 -0.185 0.000 2.765 15 E HA -0.141 4.206 4.350 -0.005 0.000 0.256 15 E C -0.241 176.293 176.600 -0.110 0.000 0.935 15 E CA 0.505 56.819 56.400 -0.143 0.000 0.954 15 E CB 0.119 29.760 29.700 -0.098 0.000 0.908 15 E HN 0.166 nan 8.360 nan 0.000 0.500 16 R N 0.515 120.953 120.500 -0.102 0.000 3.953 16 R HA -0.193 4.144 4.340 -0.005 0.000 0.340 16 R C -0.074 176.182 176.300 -0.073 0.000 1.195 16 R CA 1.012 57.067 56.100 -0.075 0.000 0.929 16 R CB -1.592 28.674 30.300 -0.057 0.000 1.402 16 R HN 0.607 nan 8.270 nan 0.000 0.540 17 N N 1.135 119.776 118.700 -0.098 0.000 2.699 17 N HA 0.089 4.825 4.740 -0.005 0.000 0.232 17 N C 0.784 176.238 175.510 -0.093 0.000 1.027 17 N CA -0.186 52.813 53.050 -0.084 0.000 0.920 17 N CB 0.809 39.242 38.487 -0.089 0.000 1.148 17 N HN 0.080 nan 8.380 nan 0.000 0.509 18 I N 3.898 124.412 120.570 -0.094 0.000 2.194 18 I HA -0.194 3.973 4.170 -0.005 0.000 0.246 18 I C 2.145 178.223 176.117 -0.065 0.000 1.093 18 I CA 1.561 62.803 61.300 -0.096 0.000 1.355 18 I CB 0.071 37.962 38.000 -0.183 0.000 1.046 18 I HN 0.485 nan 8.210 nan 0.000 0.413 19 R N -0.166 120.278 120.500 -0.093 0.000 2.092 19 R HA -0.069 4.268 4.340 -0.005 0.000 0.231 19 R C 2.269 178.578 176.300 0.016 0.000 1.119 19 R CA 1.255 57.333 56.100 -0.037 0.000 0.970 19 R CB -0.462 29.807 30.300 -0.053 0.000 0.864 19 R HN 0.491 nan 8.270 nan 0.000 0.440 20 A N 0.827 123.638 122.820 -0.016 0.000 1.930 20 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 20 A C 2.079 179.665 177.584 0.005 0.000 1.175 20 A CA 1.043 53.071 52.037 -0.015 0.000 0.627 20 A CB -0.342 18.613 19.000 -0.074 0.000 0.815 20 A HN 0.174 nan 8.150 nan 0.000 0.443 21 L N -0.850 120.357 121.223 -0.027 0.000 2.072 21 L HA -0.088 4.249 4.340 -0.005 0.000 0.205 21 L C 2.495 179.539 176.870 0.291 0.000 1.079 21 L CA 0.799 55.672 54.840 0.055 0.000 0.752 21 L CB -0.490 41.538 42.059 -0.052 0.000 0.906 21 L HN 0.335 nan 8.230 nan 0.000 0.436 22 L N -0.358 120.990 121.223 0.208 0.000 2.056 22 L HA -0.148 4.189 4.340 -0.005 0.000 0.207 22 L C 2.675 179.762 176.870 0.362 0.000 1.078 22 L CA 1.415 56.423 54.840 0.280 0.000 0.749 22 L CB -0.555 41.669 42.059 0.275 0.000 0.901 22 L HN 0.354 nan 8.230 nan 0.000 0.433 23 S N -1.809 114.055 115.700 0.274 0.000 2.603 23 S HA -0.023 4.444 4.470 -0.005 0.000 0.229 23 S C 0.865 175.673 174.600 0.347 0.000 0.972 23 S CA 0.406 58.776 58.200 0.284 0.000 0.935 23 S CB -0.830 62.479 63.200 0.182 0.000 0.769 23 S HN 0.569 nan 8.310 nan 0.000 0.536 27 T N 1.979 116.115 114.554 -0.698 0.000 3.148 27 T HA 0.169 4.516 4.350 -0.005 0.000 0.253 27 T C 1.376 175.787 174.700 -0.482 0.000 1.134 27 T CA 1.262 63.065 62.100 -0.495 0.000 1.051 27 T CB -0.240 68.363 68.868 -0.441 0.000 0.959 27 T HN 0.404 nan 8.240 nan 0.000 0.525 28 V N -1.971 117.556 119.914 -0.645 0.000 3.411 28 V HA 0.503 4.620 4.120 -0.005 0.000 0.287 28 V C 0.664 176.449 176.094 -0.516 0.000 1.543 28 V CA -0.499 61.425 62.300 -0.627 0.000 1.028 28 V CB -0.388 30.846 31.823 -0.982 0.000 0.840 28 V HN 0.159 nan 8.190 nan 0.000 0.435 29 L N 1.798 122.681 121.223 -0.568 0.000 2.473 29 L HA 0.239 4.576 4.340 -0.005 0.000 0.268 29 L C 0.674 177.254 176.870 -0.483 0.000 1.215 29 L CA -0.254 54.158 54.840 -0.713 0.000 0.823 29 L CB 0.315 41.861 42.059 -0.854 0.000 1.099 29 L HN 0.660 nan 8.230 nan 0.000 0.483 30 W N 1.025 122.208 121.300 -0.195 0.000 2.161 30 W HA 0.573 5.231 4.660 -0.003 0.000 0.344 30 W C -0.016 176.455 176.519 -0.081 0.000 1.262 30 W CA -1.102 56.177 57.345 -0.111 0.000 1.270 30 W CB -0.021 29.406 29.460 -0.055 0.000 1.126 30 W HN 0.522 nan 8.180 nan 0.000 0.598 31 A N 2.222 125.161 122.820 0.199 0.000 2.488 31 A HA 0.534 4.851 4.320 -0.005 0.000 0.249 31 A C 1.325 179.038 177.584 0.215 0.000 1.083 31 A CA 0.653 52.765 52.037 0.125 0.000 0.768 31 A CB -0.492 18.573 19.000 0.108 0.000 1.017 31 A HN 2.083 nan 8.150 nan 0.000 0.496 32 G N 0.646 109.521 108.800 0.126 0.000 2.259 32 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.217 32 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.217 32 G C 0.292 175.272 174.900 0.133 0.000 1.001 32 G CA 0.176 45.371 45.100 0.158 0.000 0.627 32 G HN 0.887 nan 8.290 nan 0.000 0.501 33 E N 1.889 122.110 120.200 0.036 0.000 2.417 33 E HA 0.355 4.702 4.350 -0.005 0.000 0.261 33 E C 1.567 178.144 176.600 -0.038 0.000 1.000 33 E CA 1.019 57.367 56.400 -0.087 0.000 0.919 33 E CB 0.843 30.175 29.700 -0.614 0.000 0.955 33 E HN 0.582 nan 8.360 nan 0.000 0.455 34 T N 1.209 115.776 114.554 0.022 0.000 2.987 34 T HA 0.137 4.484 4.350 -0.005 0.000 0.248 34 T C 1.403 176.120 174.700 0.028 0.000 0.997 34 T CA -0.150 61.964 62.100 0.023 0.000 1.013 34 T CB 0.127 69.016 68.868 0.034 0.000 1.077 34 T HN 0.295 nan 8.240 nan 0.000 0.483 35 K N 0.309 120.741 120.400 0.053 0.000 2.063 35 K HA -0.005 4.312 4.320 -0.005 0.000 0.208 35 K C 0.957 177.606 176.600 0.080 0.000 1.048 35 K CA 0.727 57.051 56.287 0.062 0.000 0.928 35 K CB -0.061 32.494 32.500 0.091 0.000 0.713 35 K HN 0.462 nan 8.250 nan 0.000 0.442 36 W N 2.982 124.224 121.300 -0.097 0.000 2.190 36 W HA 0.059 4.716 4.660 -0.005 0.000 0.330 36 W C -0.796 175.667 176.519 -0.094 0.000 1.299 36 W CA 0.218 57.503 57.345 -0.100 0.000 1.215 36 W CB 0.554 29.927 29.460 -0.145 0.000 1.147 36 W HN -0.056 nan 8.180 nan 0.000 0.563 37 K N 6.032 125.856 120.400 -0.960 0.000 2.397 37 K HA 0.345 4.662 4.320 -0.005 0.000 0.253 37 K C -2.452 173.639 176.600 -0.848 0.000 0.932 37 K CA -1.906 53.980 56.287 -0.669 0.000 0.795 37 K CB 1.704 33.919 32.500 -0.475 0.000 1.159 37 K HN 0.116 nan 8.250 nan 0.000 0.424 38 P HA -0.097 nan 4.420 nan 0.000 0.264 38 P C -0.888 176.254 177.300 -0.264 0.000 1.173 38 P CA 0.019 62.900 63.100 -0.367 0.000 0.761 38 P CB 0.448 31.804 31.700 -0.573 0.000 0.794 39 V N 2.869 122.756 119.914 -0.045 0.000 2.735 39 V HA 0.721 4.838 4.120 -0.005 0.000 0.310 39 V C 0.688 176.822 176.094 0.066 0.000 1.061 39 V CA -0.387 61.901 62.300 -0.020 0.000 0.913 39 V CB 2.165 34.006 31.823 0.030 0.000 1.005 39 V HN 0.732 nan 8.190 nan 0.000 0.428 43 D N 0.207 120.618 120.400 0.019 0.000 2.395 43 D HA 0.303 4.940 4.640 -0.005 0.000 0.213 43 D C 0.511 176.814 176.300 0.004 0.000 1.110 43 D CA 0.319 54.321 54.000 0.003 0.000 0.835 43 D CB 0.640 41.432 40.800 -0.012 0.000 0.965 43 D HN 0.471 nan 8.370 nan 0.000 0.505 44 L N 0.668 121.892 121.223 0.001 0.000 3.288 44 L HA 0.191 4.528 4.340 -0.005 0.000 0.293 44 L C 1.504 178.345 176.870 -0.047 0.000 1.294 44 L CA -0.133 54.701 54.840 -0.010 0.000 1.006 44 L CB 1.014 43.073 42.059 -0.000 0.000 1.407 44 L HN -0.210 nan 8.230 nan 0.000 0.592 45 V N -0.908 118.957 119.914 -0.082 0.000 2.232 45 V HA -0.118 3.999 4.120 -0.005 0.000 0.239 45 V C 1.612 177.627 176.094 -0.131 0.000 1.040 45 V CA 1.940 64.121 62.300 -0.199 0.000 0.996 45 V CB -0.486 31.148 31.823 -0.315 0.000 0.638 45 V HN 0.680 nan 8.190 nan 0.000 0.453 46 T N -1.648 112.863 114.554 -0.073 0.000 2.898 46 T HA 0.150 4.497 4.350 -0.005 0.000 0.301 46 T C -1.639 173.110 174.700 0.081 0.000 1.049 46 T CA -1.235 60.863 62.100 -0.003 0.000 1.095 46 T CB 1.074 69.947 68.868 0.009 0.000 0.976 46 T HN 0.099 nan 8.240 nan 0.000 0.539 47 P HA -0.066 nan 4.420 nan 0.000 0.216 47 P C 1.244 178.702 177.300 0.263 0.000 1.150 47 P CA 0.930 64.207 63.100 0.295 0.000 0.837 47 P CB 0.071 31.920 31.700 0.248 0.000 0.786 48 E N -0.385 119.916 120.200 0.168 0.000 2.077 48 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 48 E C 2.145 178.816 176.600 0.119 0.000 0.989 48 E CA 1.238 57.723 56.400 0.141 0.000 0.800 48 E CB -0.864 28.890 29.700 0.090 0.000 0.746 48 E HN 0.389 nan 8.360 nan 0.000 0.452 49 Q N -0.011 119.842 119.800 0.088 0.000 2.050 49 Q HA -0.135 4.202 4.340 -0.005 0.000 0.202 49 Q C 2.288 178.336 176.000 0.080 0.000 0.980 49 Q CA 1.595 57.434 55.803 0.060 0.000 0.840 49 Q CB -0.160 28.595 28.738 0.028 0.000 0.898 49 Q HN 0.174 nan 8.270 nan 0.000 0.424 50 V N 1.455 121.427 119.914 0.096 0.000 2.255 50 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 50 V C 2.318 178.529 176.094 0.195 0.000 1.051 50 V CA 2.179 64.535 62.300 0.093 0.000 1.018 50 V CB -0.649 31.140 31.823 -0.056 0.000 0.641 50 V HN 0.361 nan 8.190 nan 0.000 0.445 51 K N 0.493 121.058 120.400 0.275 0.000 2.032 51 K HA -0.288 4.029 4.320 -0.005 0.000 0.209 51 K C 2.313 178.949 176.600 0.061 0.000 1.048 51 K CA 2.199 58.560 56.287 0.124 0.000 0.927 51 K CB -0.249 32.370 32.500 0.198 0.000 0.712 51 K HN 0.422 nan 8.250 nan 0.000 0.441 52 K N 0.343 120.789 120.400 0.077 0.000 2.063 52 K HA -0.132 4.185 4.320 -0.005 0.000 0.208 52 K C 1.840 178.471 176.600 0.051 0.000 1.048 52 K CA 1.671 57.982 56.287 0.040 0.000 0.928 52 K CB 0.017 32.537 32.500 0.034 0.000 0.713 52 K HN 0.060 nan 8.250 nan 0.000 0.442 53 V N 0.720 120.691 119.914 0.094 0.000 2.453 53 V HA -0.215 3.902 4.120 -0.005 0.000 0.247 53 V C 2.136 178.380 176.094 0.250 0.000 1.048 53 V CA 1.688 64.079 62.300 0.150 0.000 1.049 53 V CB -0.711 31.206 31.823 0.157 0.000 0.672 53 V HN 0.401 nan 8.190 nan 0.000 0.457 54 Y N 1.743 122.075 120.300 0.053 0.000 2.181 54 Y HA -0.234 4.313 4.550 -0.005 0.000 0.288 54 Y C 2.741 178.625 175.900 -0.027 0.000 1.146 54 Y CA 2.155 60.252 58.100 -0.004 0.000 1.164 54 Y CB -0.441 37.927 38.460 -0.153 0.000 0.982 54 Y HN 0.107 nan 8.280 nan 0.000 0.515 55 R N 0.868 121.210 120.500 -0.264 0.000 2.091 55 R HA -0.214 4.123 4.340 -0.005 0.000 0.238 55 R C 2.426 178.657 176.300 -0.116 0.000 1.136 55 R CA 2.047 57.960 56.100 -0.312 0.000 0.959 55 R CB -0.376 29.823 30.300 -0.169 0.000 0.856 55 R HN 0.413 nan 8.270 nan 0.000 0.437 56 K N -0.258 120.158 120.400 0.027 0.000 2.148 56 K HA -0.053 4.264 4.320 -0.005 0.000 0.204 56 K C 1.850 178.606 176.600 0.260 0.000 1.050 56 K CA 1.132 57.499 56.287 0.133 0.000 0.942 56 K CB -0.051 32.528 32.500 0.133 0.000 0.724 56 K HN 0.261 nan 8.250 nan 0.000 0.446 57 A N 0.595 123.584 122.820 0.281 0.000 1.897 57 A HA -0.066 4.251 4.320 -0.005 0.000 0.215 57 A C 2.175 179.768 177.584 0.015 0.000 1.181 57 A CA 1.210 53.298 52.037 0.085 0.000 0.620 57 A CB -0.561 18.412 19.000 -0.044 0.000 0.821 57 A HN 0.153 nan 8.150 nan 0.000 0.443 58 V N 0.169 120.056 119.914 -0.045 0.000 2.490 58 V HA -0.227 3.890 4.120 -0.005 0.000 0.250 58 V C 2.465 178.667 176.094 0.182 0.000 1.061 58 V CA 1.846 64.180 62.300 0.056 0.000 1.064 58 V CB -0.557 31.157 31.823 -0.182 0.000 0.670 58 V HN 0.566 nan 8.190 nan 0.000 0.461 59 L N -1.088 120.205 121.223 0.116 0.000 2.217 59 L HA -0.070 4.267 4.340 -0.005 0.000 0.211 59 L C 2.293 179.255 176.870 0.154 0.000 1.107 59 L CA 0.647 55.569 54.840 0.136 0.000 0.783 59 L CB -0.335 41.768 42.059 0.072 0.000 0.919 59 L HN 0.200 nan 8.230 nan 0.000 0.442 60 V N -0.344 119.658 119.914 0.146 0.000 2.407 60 V HA -0.141 3.975 4.120 -0.005 0.000 0.245 60 V C 1.954 178.174 176.094 0.210 0.000 1.041 60 V CA 1.510 63.898 62.300 0.146 0.000 1.040 60 V CB 0.227 32.101 31.823 0.085 0.000 0.671 60 V HN 0.438 nan 8.190 nan 0.000 0.455 61 V N -2.381 117.645 119.914 0.188 0.000 3.421 61 V HA 0.306 4.423 4.120 -0.005 0.000 0.316 61 V C 0.819 176.999 176.094 0.143 0.000 1.347 61 V CA -0.387 62.087 62.300 0.290 0.000 1.183 61 V CB -1.476 30.493 31.823 0.243 0.000 1.092 61 V HN 0.565 nan 8.190 nan 0.000 0.433 62 H N 2.337 121.407 119.070 0.000 0.000 3.070 62 H HA 0.149 4.702 4.556 -0.005 0.000 0.313 62 H C -1.432 173.714 175.328 -0.303 0.000 0.997 62 H CA -0.353 55.527 56.048 -0.280 0.000 1.438 62 H CB 1.283 30.952 29.762 -0.155 0.000 1.455 62 H HN 0.177 nan 8.280 nan 0.000 0.575 63 P HA -0.195 nan 4.420 nan 0.000 0.214 63 P C 1.009 178.264 177.300 -0.076 0.000 1.163 63 P CA 1.415 64.321 63.100 -0.323 0.000 0.883 63 P CB 0.294 31.705 31.700 -0.481 0.000 0.788 64 D N -0.527 119.939 120.400 0.109 0.000 2.265 64 D HA -0.159 4.478 4.640 -0.005 0.000 0.208 64 D C 1.473 177.782 176.300 0.015 0.000 0.977 64 D CA 1.191 55.236 54.000 0.075 0.000 0.871 64 D CB -0.263 40.590 40.800 0.089 0.000 0.925 64 D HN 0.331 nan 8.370 nan 0.000 0.485 65 K N -0.139 120.289 120.400 0.047 0.000 2.379 65 K HA 0.206 4.523 4.320 -0.005 0.000 0.194 65 K C 1.636 178.239 176.600 0.005 0.000 1.031 65 K CA 0.330 56.628 56.287 0.018 0.000 1.037 65 K CB 0.618 33.150 32.500 0.054 0.000 0.824 65 K HN -0.030 nan 8.250 nan 0.000 0.516 66 A N 0.925 123.730 122.820 -0.024 0.000 2.220 66 A HA 0.070 4.387 4.320 -0.005 0.000 0.211 66 A C 0.569 178.006 177.584 -0.245 0.000 1.176 66 A CA 0.013 51.969 52.037 -0.136 0.000 0.834 66 A CB 0.026 18.983 19.000 -0.072 0.000 0.868 66 A HN 0.062 nan 8.150 nan 0.000 0.488 67 T N 1.253 115.713 114.554 -0.156 0.000 2.778 67 T HA 0.376 4.723 4.350 -0.005 0.000 0.282 67 T C 1.222 175.815 174.700 -0.179 0.000 0.983 67 T CA 1.329 63.336 62.100 -0.155 0.000 1.193 67 T CB 0.059 68.867 68.868 -0.100 0.000 0.938 67 T HN 1.363 nan 8.240 nan 0.000 0.523 68 G N 2.831 111.504 108.800 -0.211 0.000 2.134 68 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.209 68 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.209 68 G C -0.171 174.559 174.900 -0.285 0.000 0.993 68 G CA -0.559 44.419 45.100 -0.204 0.000 0.669 68 G HN 0.612 nan 8.290 nan 0.000 0.519 69 Q N -1.122 118.418 119.800 -0.433 0.000 2.348 69 Q HA 0.456 4.793 4.340 -0.005 0.000 0.271 69 Q C -1.842 173.766 176.000 -0.653 0.000 1.067 69 Q CA -1.790 53.617 55.803 -0.661 0.000 0.839 69 Q CB 2.116 30.130 28.738 -1.206 0.000 1.354 69 Q HN 0.050 nan 8.270 nan 0.000 0.447 70 P HA -0.133 nan 4.420 nan 0.000 0.219 70 P C 0.603 177.659 177.300 -0.406 0.000 1.146 70 P CA 1.403 64.291 63.100 -0.353 0.000 0.808 70 P CB 0.013 31.613 31.700 -0.167 0.000 0.779 71 Y N -1.957 118.093 120.300 -0.415 0.000 2.468 71 Y HA 0.351 4.899 4.550 -0.004 0.000 0.268 71 Y C 1.839 177.398 175.900 -0.569 0.000 1.177 71 Y CA -0.841 56.971 58.100 -0.481 0.000 1.265 71 Y CB -1.348 36.714 38.460 -0.663 0.000 1.103 71 Y HN -0.035 nan 8.280 nan 0.000 0.522 72 E N 1.360 121.211 120.200 -0.583 0.000 2.086 72 E HA -0.387 3.959 4.350 -0.005 0.000 0.200 72 E C 2.160 178.612 176.600 -0.247 0.000 1.012 72 E CA 2.153 58.327 56.400 -0.377 0.000 0.812 72 E CB -0.100 29.383 29.700 -0.360 0.000 0.743 72 E HN 0.757 nan 8.360 nan 0.000 0.453 73 Q N -0.752 118.827 119.800 -0.368 0.000 2.119 73 Q HA -0.188 4.149 4.340 -0.005 0.000 0.201 73 Q C 1.946 177.909 176.000 -0.061 0.000 0.972 73 Q CA 1.648 57.301 55.803 -0.251 0.000 0.847 73 Q CB -0.177 28.358 28.738 -0.338 0.000 0.903 73 Q HN 0.552 nan 8.270 nan 0.000 0.433 74 Y N -0.344 120.011 120.300 0.091 0.000 2.200 74 Y HA -0.152 4.395 4.550 -0.004 0.000 0.290 74 Y C 2.536 178.568 175.900 0.221 0.000 1.137 74 Y CA 0.227 58.425 58.100 0.163 0.000 1.163 74 Y CB -0.251 38.345 38.460 0.228 0.000 0.988 74 Y HN 0.256 nan 8.280 nan 0.000 0.518 75 A N 0.701 123.732 122.820 0.352 0.000 1.908 75 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 75 A C 1.393 179.116 177.584 0.232 0.000 1.181 75 A CA 0.901 53.145 52.037 0.344 0.000 0.627 75 A CB -0.514 18.609 19.000 0.206 0.000 0.818 75 A HN 0.292 nan 8.150 nan 0.000 0.445 82 L N 1.198 122.469 121.223 0.081 0.000 2.056 82 L HA -0.074 4.263 4.340 -0.005 0.000 0.207 82 L C 1.641 178.589 176.870 0.129 0.000 1.078 82 L CA 1.388 56.312 54.840 0.140 0.000 0.749 82 L CB -0.466 41.737 42.059 0.240 0.000 0.901 82 L HN 0.164 nan 8.230 nan 0.000 0.433 83 N N 0.168 118.882 118.700 0.023 0.000 2.120 83 N HA -0.181 4.556 4.740 -0.005 0.000 0.188 83 N C 1.442 176.981 175.510 0.047 0.000 1.024 83 N CA 1.458 54.528 53.050 0.034 0.000 0.852 83 N CB -0.366 38.009 38.487 -0.187 0.000 1.003 83 N HN 0.294 nan 8.380 nan 0.000 0.424 84 D N 0.612 121.013 120.400 0.002 0.000 2.144 84 D HA -0.001 4.636 4.640 -0.005 0.000 0.199 84 D C 1.829 178.121 176.300 -0.013 0.000 0.984 84 D CA 1.100 55.098 54.000 -0.003 0.000 0.834 84 D CB -0.140 40.652 40.800 -0.013 0.000 0.955 84 D HN 0.260 nan 8.370 nan 0.000 0.465 85 A N 0.237 123.048 122.820 -0.015 0.000 1.930 85 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 85 A C 2.051 179.610 177.584 -0.042 0.000 1.175 85 A CA 0.876 52.891 52.037 -0.037 0.000 0.627 85 A CB -1.027 17.946 19.000 -0.045 0.000 0.815 85 A HN 0.494 nan 8.150 nan 0.000 0.443 86 W N 0.909 122.050 121.300 -0.265 0.000 2.378 86 W HA -0.174 4.483 4.660 -0.005 0.000 0.313 86 W C 2.464 178.923 176.519 -0.099 0.000 1.197 86 W CA 2.021 59.161 57.345 -0.342 0.000 1.304 86 W CB -0.554 28.400 29.460 -0.843 0.000 1.148 86 W HN 0.421 nan 8.180 nan 0.000 0.494 87 S N 0.717 116.370 115.700 -0.079 0.000 2.372 87 S HA -0.333 4.134 4.470 -0.005 0.000 0.227 87 S C 1.750 176.241 174.600 -0.182 0.000 1.044 87 S CA 2.256 60.386 58.200 -0.117 0.000 1.050 87 S CB -0.607 62.589 63.200 -0.007 0.000 0.901 87 S HN 0.362 nan 8.310 nan 0.000 0.447 88 E N 0.297 120.423 120.200 -0.123 0.000 2.110 88 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 88 E C 1.669 178.190 176.600 -0.133 0.000 0.988 88 E CA 1.360 57.697 56.400 -0.106 0.000 0.804 88 E CB -0.818 28.845 29.700 -0.062 0.000 0.745 88 E HN 0.625 nan 8.360 nan 0.000 0.458 89 F N 1.553 121.282 119.950 -0.369 0.000 2.161 89 F HA -0.109 4.415 4.527 -0.005 0.000 0.300 89 F C 1.782 177.288 175.800 -0.490 0.000 1.089 89 F CA 1.821 59.557 58.000 -0.439 0.000 1.282 89 F CB -0.145 38.499 39.000 -0.593 0.000 1.010 89 F HN 0.101 nan 8.300 nan 0.000 0.485 90 E N -0.280 119.545 120.200 -0.624 0.000 2.072 90 E HA -0.192 4.155 4.350 -0.005 0.000 0.191 90 E C 1.581 177.953 176.600 -0.380 0.000 0.985 90 E CA 1.093 57.148 56.400 -0.575 0.000 0.801 90 E CB -0.336 29.100 29.700 -0.439 0.000 0.750 90 E HN 0.369 nan 8.360 nan 0.000 0.452 91 N N 1.063 119.599 118.700 -0.274 0.000 2.635 91 N HA -0.121 4.615 4.740 -0.005 0.000 0.191 91 N C 0.878 176.272 175.510 -0.193 0.000 1.155 91 N CA 0.823 53.760 53.050 -0.188 0.000 0.927 91 N CB 0.055 38.463 38.487 -0.132 0.000 0.976 91 N HN 0.346 nan 8.380 nan 0.000 0.448 92 Q N -1.250 118.389 119.800 -0.268 0.000 2.247 92 Q HA 0.273 4.610 4.340 -0.005 0.000 0.211 92 Q C 0.672 176.497 176.000 -0.291 0.000 0.861 92 Q CA 0.178 55.838 55.803 -0.238 0.000 0.949 92 Q CB 0.849 29.462 28.738 -0.208 0.000 1.115 92 Q HN 0.301 nan 8.270 nan 0.000 0.507 93 G N 1.452 110.040 108.800 -0.353 0.000 2.157 93 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.248 93 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.248 93 G C 0.130 174.749 174.900 -0.467 0.000 0.979 93 G CA 0.077 44.983 45.100 -0.323 0.000 0.650 93 G HN 0.376 nan 8.290 nan 0.000 0.529 94 Q N -0.934 118.345 119.800 -0.869 0.000 2.451 94 Q HA -0.183 4.154 4.340 -0.005 0.000 0.305 94 Q C 0.262 175.908 176.000 -0.591 0.000 1.345 94 Q CA 1.146 56.096 55.803 -1.422 0.000 0.854 94 Q CB -0.613 27.555 28.738 -0.950 0.000 1.162 94 Q HN 0.597 nan 8.270 nan 0.000 0.440 95 K N 0.711 120.891 120.400 -0.366 0.000 2.401 95 K HA 0.214 4.531 4.320 -0.005 0.000 0.278 95 K C -2.005 174.617 176.600 0.037 0.000 1.018 95 K CA -1.417 54.806 56.287 -0.107 0.000 0.981 95 K CB -0.093 32.364 32.500 -0.073 0.000 0.933 95 K HN 0.058 nan 8.250 nan 0.000 0.477 96 P HA 0.019 nan 4.420 nan 0.000 0.271 96 P C 0.963 178.255 177.300 -0.013 0.000 1.244 96 P CA -0.538 62.567 63.100 0.008 0.000 0.793 96 P CB 0.476 32.156 31.700 -0.034 0.000 0.984 97 L N 0.725 121.879 121.223 -0.114 0.000 2.056 97 L HA 0.013 4.350 4.340 -0.005 0.000 0.207 97 L C 0.498 177.365 176.870 -0.005 0.000 1.078 97 L CA 1.926 56.706 54.840 -0.100 0.000 0.749 97 L CB -0.880 41.051 42.059 -0.213 0.000 0.901 97 L HN 0.520 nan 8.230 nan 0.000 0.433 98 Y N 0.000 120.322 120.300 0.036 0.000 2.660 98 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 98 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 98 Y CB 0.000 38.472 38.460 0.021 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758