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 1vq3_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHLPLFKFAI DVQYRSNVRD PRGETIERVL REEKGLPVKK LRLGKSIHLE DATA SEQUENCE VEAENKEKAY EIVKKACEEL LVNPVVEEYE VREL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.397 175.328 0.115 0.000 0.993 -1 H CA 0.000 56.089 56.048 0.069 0.000 1.023 -1 H CB 0.000 29.799 29.762 0.062 0.000 1.292 0 H N 4.428 123.527 119.070 0.049 0.000 2.782 0 H HA 0.306 4.864 4.556 0.003 0.000 0.285 0 H C -0.570 174.796 175.328 0.062 0.000 1.093 0 H CA -0.060 56.012 56.048 0.039 0.000 1.410 0 H CB 0.135 29.894 29.762 -0.004 0.000 1.439 0 H HN 0.387 nan 8.280 nan 0.000 0.469 1 L N 7.306 128.696 121.223 0.279 0.000 2.360 1 L HA 0.377 4.719 4.340 0.003 0.000 0.271 1 L C -1.781 175.100 176.870 0.017 0.000 1.057 1 L CA -2.046 52.881 54.840 0.144 0.000 0.803 1 L CB 1.496 43.660 42.059 0.175 0.000 1.207 1 L HN 0.538 nan 8.230 nan 0.000 0.445 2 P HA 0.138 nan 4.420 nan 0.000 0.272 2 P C -0.885 176.239 177.300 -0.293 0.000 1.230 2 P CA -0.457 62.510 63.100 -0.222 0.000 0.788 2 P CB 0.932 32.466 31.700 -0.277 0.000 0.949 3 L N 2.204 123.156 121.223 -0.451 0.000 2.322 3 L HA 0.562 4.904 4.340 0.003 0.000 0.279 3 L C -1.073 175.374 176.870 -0.706 0.000 1.036 3 L CA -0.303 54.324 54.840 -0.355 0.000 0.807 3 L CB 0.298 42.234 42.059 -0.206 0.000 1.226 3 L HN 0.156 nan 8.230 nan 0.000 0.433 4 F N 3.299 123.179 119.950 -0.116 0.000 2.536 4 F HA 0.531 5.060 4.527 0.003 0.000 0.322 4 F C -0.241 175.289 175.800 -0.449 0.000 1.144 4 F CA -0.733 57.081 58.000 -0.309 0.000 0.924 4 F CB 1.646 40.521 39.000 -0.209 0.000 1.181 4 F HN 0.264 nan 8.300 nan 0.000 0.438 5 K N 3.530 123.633 120.400 -0.495 0.000 2.207 5 K HA 0.791 5.113 4.320 0.003 0.000 0.255 5 K C -1.525 174.660 176.600 -0.693 0.000 0.941 5 K CA -0.718 55.335 56.287 -0.390 0.000 0.825 5 K CB 2.077 34.445 32.500 -0.220 0.000 1.119 5 K HN 0.375 nan 8.250 nan 0.000 0.430 6 F N 0.255 120.148 119.950 -0.096 0.000 2.626 6 F HA 0.592 5.120 4.527 0.003 0.000 0.311 6 F C -0.641 175.046 175.800 -0.189 0.000 1.088 6 F CA -1.029 56.892 58.000 -0.131 0.000 0.949 6 F CB 2.115 41.033 39.000 -0.136 0.000 1.322 6 F HN 0.511 nan 8.300 nan 0.000 0.461 7 A N 2.314 125.148 122.820 0.023 0.000 2.343 7 A HA 0.846 5.167 4.320 0.003 0.000 0.308 7 A C -1.174 176.454 177.584 0.072 0.000 1.092 7 A CA -0.522 51.462 52.037 -0.087 0.000 0.751 7 A CB 0.658 19.467 19.000 -0.319 0.000 1.203 7 A HN 0.678 nan 8.150 nan 0.000 0.452 8 I N 2.001 122.626 120.570 0.091 0.000 2.336 8 I HA 0.265 4.437 4.170 0.003 0.000 0.292 8 I C -0.659 175.517 176.117 0.098 0.000 0.991 8 I CA -0.469 60.882 61.300 0.085 0.000 1.227 8 I CB 1.739 39.737 38.000 -0.004 0.000 1.366 8 I HN 0.543 nan 8.210 nan 0.000 0.466 9 D N 6.825 127.297 120.400 0.119 0.000 2.443 9 D HA 0.294 4.936 4.640 0.003 0.000 0.221 9 D C -0.822 175.535 176.300 0.096 0.000 1.097 9 D CA -0.235 53.821 54.000 0.094 0.000 0.865 9 D CB 1.355 42.207 40.800 0.087 0.000 1.034 9 D HN 0.086 nan 8.370 nan 0.000 0.511 10 V N 4.722 124.663 119.914 0.046 0.000 2.394 10 V HA 0.371 4.492 4.120 0.003 0.000 0.282 10 V C 0.204 176.264 176.094 -0.057 0.000 1.031 10 V CA -0.574 61.736 62.300 0.016 0.000 0.881 10 V CB 1.447 33.248 31.823 -0.036 0.000 0.982 10 V HN 0.439 nan 8.190 nan 0.000 0.451 11 Q N 2.409 122.175 119.800 -0.056 0.000 2.423 11 Q HA 0.474 4.816 4.340 0.003 0.000 0.278 11 Q C -1.260 174.675 176.000 -0.109 0.000 1.097 11 Q CA -0.836 54.910 55.803 -0.095 0.000 0.809 11 Q CB 2.634 31.372 28.738 -0.000 0.000 1.391 11 Q HN 0.641 nan 8.270 nan 0.000 0.428 12 Y N 0.875 121.195 120.300 0.033 0.000 2.597 12 Y HA 0.043 4.594 4.550 0.002 0.000 0.336 12 Y C 1.267 177.181 175.900 0.024 0.000 1.216 12 Y CA 0.484 58.600 58.100 0.027 0.000 1.463 12 Y CB 0.352 38.825 38.460 0.020 0.000 1.303 12 Y HN 0.266 nan 8.280 nan 0.000 0.576 13 R N 0.582 121.204 120.500 0.204 0.000 2.827 13 R HA 0.010 4.352 4.340 0.003 0.000 0.269 13 R C 1.465 177.822 176.300 0.095 0.000 1.048 13 R CA 0.542 56.709 56.100 0.112 0.000 1.173 13 R CB 0.301 30.652 30.300 0.084 0.000 1.070 13 R HN 0.878 nan 8.270 nan 0.000 0.498 14 S N 0.588 116.323 115.700 0.058 0.000 2.469 14 S HA -0.137 4.335 4.470 0.003 0.000 0.238 14 S C 1.094 175.711 174.600 0.029 0.000 0.998 14 S CA 1.207 59.432 58.200 0.042 0.000 0.957 14 S CB -0.253 62.964 63.200 0.028 0.000 0.764 14 S HN 0.771 nan 8.310 nan 0.000 0.514 15 N N 1.029 119.745 118.700 0.027 0.000 2.268 15 N HA 0.102 4.844 4.740 0.003 0.000 0.204 15 N C -0.484 175.026 175.510 -0.001 0.000 1.124 15 N CA -0.165 52.892 53.050 0.012 0.000 0.838 15 N CB 0.082 38.576 38.487 0.011 0.000 0.994 15 N HN 0.333 nan 8.380 nan 0.000 0.489 16 V N 1.176 121.090 119.914 0.000 0.000 2.409 16 V HA 0.338 4.459 4.120 0.003 0.000 0.291 16 V C 0.506 176.553 176.094 -0.079 0.000 1.020 16 V CA -0.902 61.362 62.300 -0.059 0.000 0.848 16 V CB 1.492 33.268 31.823 -0.079 0.000 0.990 16 V HN 0.109 nan 8.190 nan 0.000 0.430 17 R N 2.309 122.750 120.500 -0.098 0.000 2.641 17 R HA 0.272 4.614 4.340 0.003 0.000 0.269 17 R C -0.471 175.740 176.300 -0.149 0.000 1.074 17 R CA -0.224 55.824 56.100 -0.086 0.000 1.133 17 R CB 0.548 30.809 30.300 -0.065 0.000 1.029 17 R HN 0.728 nan 8.270 nan 0.000 0.488 18 D N 2.460 122.814 120.400 -0.077 0.000 2.400 18 D HA 0.238 4.880 4.640 0.003 0.000 0.272 18 D C -2.059 174.229 176.300 -0.019 0.000 1.220 18 D CA -2.275 51.692 54.000 -0.055 0.000 0.897 18 D CB 1.410 42.250 40.800 0.066 0.000 1.134 18 D HN 0.120 nan 8.370 nan 0.000 0.507 19 P HA -0.035 nan 4.420 nan 0.000 0.218 19 P C 1.316 178.618 177.300 0.004 0.000 1.149 19 P CA 0.724 63.815 63.100 -0.017 0.000 0.817 19 P CB 0.378 32.062 31.700 -0.027 0.000 0.785 20 R N -0.557 119.953 120.500 0.016 0.000 2.081 20 R HA -0.032 4.310 4.340 0.003 0.000 0.235 20 R C 2.570 178.891 176.300 0.035 0.000 1.131 20 R CA 1.612 57.730 56.100 0.030 0.000 0.960 20 R CB -1.452 28.878 30.300 0.050 0.000 0.856 20 R HN 0.233 nan 8.270 nan 0.000 0.436 21 G N 1.222 110.050 108.800 0.046 0.000 2.418 21 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 21 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 21 G C 1.125 176.043 174.900 0.029 0.000 1.158 21 G CA 0.608 45.735 45.100 0.045 0.000 0.771 21 G HN 0.339 nan 8.290 nan 0.000 0.545 22 E N -0.197 120.015 120.200 0.021 0.000 2.077 22 E HA -0.095 4.257 4.350 0.003 0.000 0.193 22 E C 2.766 179.373 176.600 0.012 0.000 0.989 22 E CA 1.394 57.802 56.400 0.014 0.000 0.800 22 E CB -0.182 29.521 29.700 0.006 0.000 0.746 22 E HN 0.334 nan 8.360 nan 0.000 0.452 23 T N 1.393 115.954 114.554 0.012 0.000 2.708 23 T HA -0.125 4.227 4.350 0.003 0.000 0.266 23 T C 1.991 176.699 174.700 0.012 0.000 1.037 23 T CA 0.909 63.015 62.100 0.010 0.000 1.146 23 T CB -0.216 68.659 68.868 0.010 0.000 0.865 23 T HN 0.103 nan 8.240 nan 0.000 0.435 24 I N 1.007 121.587 120.570 0.016 0.000 2.151 24 I HA -0.228 3.944 4.170 0.003 0.000 0.243 24 I C 2.756 178.882 176.117 0.014 0.000 1.080 24 I CA 1.596 62.906 61.300 0.016 0.000 1.339 24 I CB -0.384 37.629 38.000 0.020 0.000 1.039 24 I HN 0.372 nan 8.210 nan 0.000 0.409 25 E N 1.224 121.433 120.200 0.016 0.000 2.077 25 E HA -0.288 4.064 4.350 0.003 0.000 0.193 25 E C 2.372 178.979 176.600 0.011 0.000 0.989 25 E CA 1.161 57.569 56.400 0.014 0.000 0.800 25 E CB -0.039 29.670 29.700 0.015 0.000 0.746 25 E HN 0.305 nan 8.360 nan 0.000 0.452 26 R N 0.147 120.653 120.500 0.010 0.000 2.091 26 R HA -0.142 4.199 4.340 0.003 0.000 0.238 26 R C 2.248 178.552 176.300 0.007 0.000 1.136 26 R CA 1.554 57.659 56.100 0.008 0.000 0.959 26 R CB -0.184 30.120 30.300 0.006 0.000 0.856 26 R HN 0.105 nan 8.270 nan 0.000 0.437 27 V N 1.360 121.278 119.914 0.008 0.000 2.255 27 V HA -0.282 3.840 4.120 0.003 0.000 0.247 27 V C 2.407 178.505 176.094 0.007 0.000 1.051 27 V CA 1.950 64.254 62.300 0.007 0.000 1.018 27 V CB -0.507 31.321 31.823 0.008 0.000 0.641 27 V HN 0.348 nan 8.190 nan 0.000 0.445 28 L N -0.657 120.571 121.223 0.009 0.000 2.042 28 L HA -0.208 4.134 4.340 0.003 0.000 0.210 28 L C 2.813 179.687 176.870 0.008 0.000 1.076 28 L CA 1.799 56.644 54.840 0.008 0.000 0.749 28 L CB -0.562 41.503 42.059 0.010 0.000 0.893 28 L HN 0.274 nan 8.230 nan 0.000 0.432 29 R N -0.401 120.104 120.500 0.008 0.000 2.062 29 R HA -0.074 4.268 4.340 0.003 0.000 0.226 29 R C 2.160 178.463 176.300 0.006 0.000 1.125 29 R CA 1.143 57.247 56.100 0.007 0.000 0.966 29 R CB -0.111 30.193 30.300 0.007 0.000 0.861 29 R HN 0.423 nan 8.270 nan 0.000 0.433 30 E N 0.282 120.485 120.200 0.005 0.000 2.102 30 E HA -0.080 4.272 4.350 0.003 0.000 0.190 30 E C 1.800 178.403 176.600 0.004 0.000 0.971 30 E CA 0.699 57.102 56.400 0.005 0.000 0.821 30 E CB 0.276 29.978 29.700 0.004 0.000 0.777 30 E HN 0.375 nan 8.360 nan 0.000 0.460 31 E N 0.579 120.781 120.200 0.005 0.000 2.102 31 E HA -0.021 4.331 4.350 0.003 0.000 0.190 31 E C 1.549 178.152 176.600 0.005 0.000 0.971 31 E CA 0.540 56.943 56.400 0.004 0.000 0.821 31 E CB 0.275 29.978 29.700 0.005 0.000 0.777 31 E HN -0.037 nan 8.360 nan 0.000 0.460 32 K N -0.187 120.216 120.400 0.005 0.000 2.374 32 K HA 0.132 4.454 4.320 0.003 0.000 0.196 32 K C 0.990 177.594 176.600 0.005 0.000 1.023 32 K CA 0.625 56.915 56.287 0.005 0.000 1.103 32 K CB 0.973 33.477 32.500 0.006 0.000 0.848 32 K HN 0.244 nan 8.250 nan 0.000 0.528 33 G N 2.186 110.989 108.800 0.005 0.000 2.225 33 G HA2 -0.265 3.697 3.960 0.003 0.000 0.267 33 G HA3 -0.265 3.697 3.960 0.003 0.000 0.267 33 G C -0.103 174.801 174.900 0.005 0.000 1.024 33 G CA 0.164 45.267 45.100 0.005 0.000 0.784 33 G HN 0.239 nan 8.290 nan 0.000 0.507 34 L N 0.803 122.030 121.223 0.006 0.000 2.289 34 L HA 0.410 4.752 4.340 0.003 0.000 0.285 34 L C -1.491 175.383 176.870 0.007 0.000 1.049 34 L CA -2.269 52.575 54.840 0.007 0.000 0.804 34 L CB 1.564 43.627 42.059 0.008 0.000 1.195 34 L HN -0.085 nan 8.230 nan 0.000 0.428 35 P HA 0.053 nan 4.420 nan 0.000 0.230 35 P C -0.479 176.826 177.300 0.008 0.000 1.791 35 P CA -0.004 63.100 63.100 0.007 0.000 1.020 35 P CB -0.124 31.580 31.700 0.007 0.000 1.977 36 V N -1.022 118.898 119.914 0.009 0.000 2.630 36 V HA 0.772 4.894 4.120 0.003 0.000 0.305 36 V C -0.052 176.049 176.094 0.011 0.000 1.046 36 V CA -0.762 61.544 62.300 0.011 0.000 0.934 36 V CB 2.227 34.057 31.823 0.012 0.000 1.003 36 V HN -0.028 nan 8.190 nan 0.000 0.451 37 K N 1.415 121.822 120.400 0.013 0.000 2.480 37 K HA 0.612 4.934 4.320 0.003 0.000 0.258 37 K C -0.568 176.041 176.600 0.016 0.000 0.990 37 K CA -0.979 55.316 56.287 0.013 0.000 0.857 37 K CB 1.813 34.320 32.500 0.011 0.000 1.384 37 K HN 0.897 nan 8.250 nan 0.000 0.446 38 K N 0.310 120.720 120.400 0.017 0.000 3.071 38 K HA -0.212 4.110 4.320 0.003 0.000 0.262 38 K C -0.111 176.505 176.600 0.026 0.000 0.977 38 K CA 0.236 56.536 56.287 0.021 0.000 0.721 38 K CB -1.644 30.868 32.500 0.020 0.000 1.293 38 K HN 0.644 nan 8.250 nan 0.000 0.475 39 L N 1.023 122.262 121.223 0.026 0.000 2.410 39 L HA 0.082 4.424 4.340 0.003 0.000 0.273 39 L C 0.396 177.291 176.870 0.042 0.000 1.144 39 L CA 0.227 55.086 54.840 0.031 0.000 0.863 39 L CB 0.284 42.359 42.059 0.026 0.000 1.140 39 L HN 0.153 nan 8.230 nan 0.000 0.463 40 R N 4.868 125.397 120.500 0.049 0.000 2.561 40 R HA 0.477 4.818 4.340 0.003 0.000 0.297 40 R C -1.530 174.809 176.300 0.065 0.000 0.969 40 R CA -0.962 55.180 56.100 0.071 0.000 0.879 40 R CB 2.069 32.415 30.300 0.078 0.000 1.178 40 R HN 0.427 nan 8.270 nan 0.000 0.445 41 L N 2.620 123.894 121.223 0.085 0.000 2.276 41 L HA 0.606 4.948 4.340 0.003 0.000 0.286 41 L C -0.250 176.642 176.870 0.037 0.000 1.024 41 L CA 0.234 55.110 54.840 0.061 0.000 0.826 41 L CB 1.248 43.347 42.059 0.066 0.000 1.211 41 L HN 0.769 nan 8.230 nan 0.000 0.422 42 G N 3.913 112.708 108.800 -0.009 0.000 3.209 42 G HA2 0.575 4.537 3.960 0.003 0.000 0.236 42 G HA3 0.575 4.537 3.960 0.003 0.000 0.236 42 G C -1.244 173.626 174.900 -0.051 0.000 1.329 42 G CA -0.764 44.289 45.100 -0.078 0.000 1.015 42 G HN 0.457 nan 8.290 nan 0.000 0.571 43 K N -0.341 120.024 120.400 -0.059 0.000 2.316 43 K HA 0.600 4.922 4.320 0.003 0.000 0.251 43 K C -1.151 175.450 176.600 0.002 0.000 0.934 43 K CA -0.525 55.742 56.287 -0.034 0.000 0.802 43 K CB 2.139 34.607 32.500 -0.053 0.000 1.171 43 K HN 0.342 nan 8.250 nan 0.000 0.426 44 S N 2.935 118.646 115.700 0.019 0.000 2.669 44 S HA 0.467 4.939 4.470 0.003 0.000 0.315 44 S C -0.883 173.770 174.600 0.089 0.000 1.106 44 S CA -0.713 57.533 58.200 0.077 0.000 1.107 44 S CB 0.072 63.322 63.200 0.083 0.000 0.990 44 S HN 0.447 nan 8.310 nan 0.000 0.471 45 I N 5.801 126.444 120.570 0.122 0.000 2.330 45 I HA 0.347 4.519 4.170 0.003 0.000 0.289 45 I C 0.346 176.613 176.117 0.249 0.000 1.001 45 I CA -0.378 60.994 61.300 0.119 0.000 1.193 45 I CB 1.000 39.021 38.000 0.036 0.000 1.345 45 I HN 0.609 nan 8.210 nan 0.000 0.461 46 H N 7.132 126.216 119.070 0.024 0.000 2.527 46 H HA 0.672 5.230 4.556 0.003 0.000 0.321 46 H C -0.684 174.670 175.328 0.044 0.000 1.087 46 H CA -0.901 55.172 56.048 0.042 0.000 1.337 46 H CB 1.530 31.310 29.762 0.030 0.000 1.440 46 H HN 0.414 nan 8.280 nan 0.000 0.490 47 L N -0.084 121.236 121.223 0.161 0.000 2.671 47 L HA 0.504 4.846 4.340 0.003 0.000 0.259 47 L C -1.109 175.850 176.870 0.148 0.000 1.021 47 L CA -1.029 53.887 54.840 0.126 0.000 0.871 47 L CB 2.117 44.230 42.059 0.090 0.000 1.472 47 L HN 0.689 nan 8.230 nan 0.000 0.410 48 E N 0.172 120.447 120.200 0.124 0.000 2.416 48 E HA 0.842 5.194 4.350 0.003 0.000 0.273 48 E C -1.651 175.039 176.600 0.150 0.000 0.935 48 E CA -1.223 55.257 56.400 0.133 0.000 0.784 48 E CB 3.073 32.802 29.700 0.049 0.000 1.301 48 E HN 0.621 nan 8.360 nan 0.000 0.454 49 V N 0.414 120.447 119.914 0.199 0.000 3.012 49 V HA 0.281 4.403 4.120 0.003 0.000 0.307 49 V C -1.551 174.685 176.094 0.237 0.000 1.166 49 V CA -0.564 61.851 62.300 0.192 0.000 0.974 49 V CB 2.145 34.083 31.823 0.190 0.000 1.040 49 V HN 0.779 nan 8.190 nan 0.000 0.428 50 E N 3.650 123.960 120.200 0.183 0.000 2.200 50 E HA 0.729 5.081 4.350 0.003 0.000 0.283 50 E C -0.369 176.372 176.600 0.235 0.000 1.015 50 E CA -0.117 56.403 56.400 0.200 0.000 0.819 50 E CB 1.857 31.642 29.700 0.141 0.000 1.081 50 E HN 0.949 nan 8.360 nan 0.000 0.397 51 A N 2.765 125.792 122.820 0.345 0.000 2.602 51 A HA 0.268 4.590 4.320 0.003 0.000 0.290 51 A C 0.257 178.004 177.584 0.272 0.000 1.114 51 A CA -0.647 51.533 52.037 0.239 0.000 0.683 51 A CB 1.117 20.191 19.000 0.124 0.000 1.281 51 A HN 0.670 nan 8.150 nan 0.000 0.416 52 E N -0.062 120.226 120.200 0.146 0.000 2.268 52 E HA -0.089 4.263 4.350 0.003 0.000 0.195 52 E C 0.021 176.713 176.600 0.154 0.000 0.995 52 E CA 1.494 57.972 56.400 0.131 0.000 0.836 52 E CB -0.118 29.619 29.700 0.062 0.000 0.763 52 E HN 0.671 nan 8.360 nan 0.000 0.491 53 N N -3.464 115.299 118.700 0.105 0.000 3.227 53 N HA 0.149 4.891 4.740 0.003 0.000 0.241 53 N C 0.216 175.559 175.510 -0.277 0.000 1.480 53 N CA 0.016 53.119 53.050 0.087 0.000 0.886 53 N CB 0.514 39.038 38.487 0.062 0.000 1.406 53 N HN -0.200 nan 8.380 nan 0.000 0.514 54 K N -0.363 119.904 120.400 -0.223 0.000 2.097 54 K HA -0.058 4.264 4.320 0.003 0.000 0.206 54 K C 1.441 177.962 176.600 -0.131 0.000 1.049 54 K CA 1.818 57.866 56.287 -0.399 0.000 0.933 54 K CB -1.111 31.433 32.500 0.073 0.000 0.717 54 K HN 0.642 nan 8.250 nan 0.000 0.442 55 E N 0.700 120.881 120.200 -0.031 0.000 2.072 55 E HA -0.116 4.236 4.350 0.003 0.000 0.191 55 E C 2.077 178.678 176.600 0.000 0.000 0.985 55 E CA 0.960 57.374 56.400 0.024 0.000 0.801 55 E CB -0.002 29.699 29.700 0.001 0.000 0.750 55 E HN 0.501 nan 8.360 nan 0.000 0.452 56 K N 0.678 121.043 120.400 -0.058 0.000 2.057 56 K HA -0.056 4.266 4.320 0.003 0.000 0.207 56 K C 2.131 178.673 176.600 -0.095 0.000 1.049 56 K CA 1.036 57.287 56.287 -0.060 0.000 0.931 56 K CB -0.349 32.123 32.500 -0.047 0.000 0.714 56 K HN 0.072 nan 8.250 nan 0.000 0.440 57 A N 0.833 123.519 122.820 -0.223 0.000 1.883 57 A HA -0.204 4.118 4.320 0.003 0.000 0.217 57 A C 2.109 179.561 177.584 -0.220 0.000 1.186 57 A CA 1.472 53.378 52.037 -0.218 0.000 0.624 57 A CB -0.914 17.774 19.000 -0.519 0.000 0.822 57 A HN 0.271 nan 8.150 nan 0.000 0.444 58 Y N -0.154 120.043 120.300 -0.172 0.000 2.165 58 Y HA -0.131 4.421 4.550 0.003 0.000 0.286 58 Y C 3.120 178.911 175.900 -0.181 0.000 1.155 58 Y CA 2.206 60.172 58.100 -0.222 0.000 1.164 58 Y CB -0.744 37.653 38.460 -0.107 0.000 0.978 58 Y HN 0.529 nan 8.280 nan 0.000 0.513 59 E N 0.601 120.817 120.200 0.026 0.000 2.085 59 E HA -0.199 4.153 4.350 0.003 0.000 0.194 59 E C 1.943 178.513 176.600 -0.051 0.000 0.994 59 E CA 1.858 58.254 56.400 -0.007 0.000 0.801 59 E CB -1.131 28.565 29.700 -0.007 0.000 0.743 59 E HN 0.613 nan 8.360 nan 0.000 0.453 60 I N 0.271 120.792 120.570 -0.082 0.000 2.179 60 I HA -0.228 3.943 4.170 0.003 0.000 0.242 60 I C 2.628 178.655 176.117 -0.151 0.000 1.088 60 I CA 1.152 62.396 61.300 -0.094 0.000 1.357 60 I CB -0.188 37.770 38.000 -0.070 0.000 1.051 60 I HN 0.223 nan 8.210 nan 0.000 0.409 61 V N 1.050 120.803 119.914 -0.268 0.000 2.287 61 V HA -0.322 3.800 4.120 0.003 0.000 0.248 61 V C 2.439 178.392 176.094 -0.235 0.000 1.053 61 V CA 1.917 64.005 62.300 -0.352 0.000 1.027 61 V CB -0.743 30.664 31.823 -0.693 0.000 0.646 61 V HN 0.406 nan 8.190 nan 0.000 0.447 62 K N -0.173 120.155 120.400 -0.120 0.000 2.097 62 K HA -0.157 4.165 4.320 0.003 0.000 0.206 62 K C 2.448 179.007 176.600 -0.068 0.000 1.049 62 K CA 1.388 57.656 56.287 -0.030 0.000 0.933 62 K CB -0.277 32.264 32.500 0.070 0.000 0.717 62 K HN 0.291 nan 8.250 nan 0.000 0.442 63 K N 0.548 120.907 120.400 -0.068 0.000 2.057 63 K HA -0.052 4.270 4.320 0.003 0.000 0.207 63 K C 2.255 178.804 176.600 -0.085 0.000 1.049 63 K CA 1.087 57.339 56.287 -0.059 0.000 0.931 63 K CB -0.633 31.839 32.500 -0.046 0.000 0.714 63 K HN 0.396 nan 8.250 nan 0.000 0.440 64 A N 0.155 122.906 122.820 -0.115 0.000 1.940 64 A HA -0.203 4.119 4.320 0.003 0.000 0.219 64 A C 2.513 180.000 177.584 -0.161 0.000 1.176 64 A CA 1.940 53.903 52.037 -0.123 0.000 0.631 64 A CB -1.157 17.763 19.000 -0.132 0.000 0.814 64 A HN 0.585 nan 8.150 nan 0.000 0.446 65 C N -0.919 118.232 119.300 -0.249 0.000 2.453 65 C HA -0.064 4.398 4.460 0.003 0.000 0.277 65 C C 2.657 177.543 174.990 -0.173 0.000 1.262 65 C CA 1.155 59.969 59.018 -0.340 0.000 1.718 65 C CB -1.255 26.012 27.740 -0.788 0.000 2.031 65 C HN 0.694 nan 8.230 nan 0.000 0.480 66 E N 0.400 120.538 120.200 -0.103 0.000 2.106 66 E HA -0.151 4.201 4.350 0.003 0.000 0.192 66 E C 2.050 178.630 176.600 -0.033 0.000 0.984 66 E CA 0.868 57.249 56.400 -0.032 0.000 0.806 66 E CB -0.066 29.631 29.700 -0.006 0.000 0.750 66 E HN 0.590 nan 8.360 nan 0.000 0.458 67 E N -0.480 119.691 120.200 -0.047 0.000 2.318 67 E HA -0.001 4.351 4.350 0.003 0.000 0.193 67 E C 1.408 177.986 176.600 -0.037 0.000 0.998 67 E CA 0.472 56.851 56.400 -0.036 0.000 0.859 67 E CB 0.693 30.372 29.700 -0.034 0.000 0.812 67 E HN 0.147 nan 8.360 nan 0.000 0.492 68 L N -1.668 119.522 121.223 -0.054 0.000 1.998 68 L HA 0.148 4.490 4.340 0.003 0.000 0.194 68 L C 1.469 178.303 176.870 -0.060 0.000 1.198 68 L CA 0.405 55.216 54.840 -0.049 0.000 1.134 68 L CB -0.257 41.774 42.059 -0.046 0.000 2.366 68 L HN -0.077 nan 8.230 nan 0.000 0.504 69 L N -0.107 121.059 121.223 -0.095 0.000 2.217 69 L HA 0.125 4.467 4.340 0.003 0.000 0.211 69 L C -0.014 176.795 176.870 -0.102 0.000 1.107 69 L CA 0.376 55.152 54.840 -0.107 0.000 0.783 69 L CB -0.047 41.920 42.059 -0.153 0.000 0.919 69 L HN -0.031 nan 8.230 nan 0.000 0.442 70 V N 0.186 120.040 119.914 -0.101 0.000 2.588 70 V HA 0.246 4.368 4.120 0.003 0.000 0.304 70 V C -0.362 175.732 176.094 -0.000 0.000 1.042 70 V CA -0.881 61.390 62.300 -0.048 0.000 0.877 70 V CB 1.857 33.663 31.823 -0.030 0.000 0.996 70 V HN 0.126 nan 8.190 nan 0.000 0.425 71 N N 6.944 125.656 118.700 0.021 0.000 2.406 71 N HA 0.266 5.008 4.740 0.003 0.000 0.251 71 N C -1.525 174.020 175.510 0.059 0.000 1.069 71 N CA -1.860 51.214 53.050 0.040 0.000 0.947 71 N CB 2.105 40.627 38.487 0.057 0.000 1.111 71 N HN 0.321 nan 8.380 nan 0.000 0.497 72 P HA -0.067 nan 4.420 nan 0.000 0.223 72 P C 1.242 178.577 177.300 0.057 0.000 1.151 72 P CA 0.537 63.675 63.100 0.064 0.000 0.787 72 P CB 0.616 32.348 31.700 0.053 0.000 0.788 73 V N 0.444 120.391 119.914 0.054 0.000 2.407 73 V HA -0.107 4.015 4.120 0.003 0.000 0.245 73 V C 2.587 178.721 176.094 0.067 0.000 1.041 73 V CA 1.964 64.294 62.300 0.050 0.000 1.040 73 V CB -0.664 31.183 31.823 0.040 0.000 0.671 73 V HN 0.054 nan 8.190 nan 0.000 0.455 74 V N -3.127 116.844 119.914 0.095 0.000 3.661 74 V HA 0.368 4.490 4.120 0.003 0.000 0.271 74 V C 0.563 176.779 176.094 0.203 0.000 1.315 74 V CA 0.209 62.599 62.300 0.150 0.000 1.072 74 V CB 0.071 32.006 31.823 0.188 0.000 0.830 74 V HN 0.500 nan 8.190 nan 0.000 0.443 75 E N 0.914 121.190 120.200 0.128 0.000 2.369 75 E HA 0.637 4.989 4.350 0.003 0.000 0.270 75 E C -1.016 175.635 176.600 0.086 0.000 0.909 75 E CA -0.657 55.793 56.400 0.084 0.000 0.775 75 E CB 2.289 31.998 29.700 0.016 0.000 1.270 75 E HN 0.706 nan 8.360 nan 0.000 0.445 76 E N 0.848 121.094 120.200 0.076 0.000 2.416 76 E HA 0.542 4.894 4.350 0.003 0.000 0.273 76 E C -1.377 175.299 176.600 0.127 0.000 0.935 76 E CA -0.955 55.489 56.400 0.072 0.000 0.784 76 E CB 1.817 31.523 29.700 0.010 0.000 1.301 76 E HN 0.499 nan 8.360 nan 0.000 0.454 77 Y N -1.480 118.814 120.300 -0.010 0.000 2.588 77 Y HA 0.682 5.234 4.550 0.003 0.000 0.343 77 Y C -1.142 174.761 175.900 0.004 0.000 1.065 77 Y CA -1.015 57.080 58.100 -0.009 0.000 1.038 77 Y CB 1.897 40.347 38.460 -0.017 0.000 1.297 77 Y HN 0.537 nan 8.280 nan 0.000 0.467 78 E N 1.490 121.767 120.200 0.128 0.000 2.312 78 E HA 0.719 5.071 4.350 0.003 0.000 0.267 78 E C -1.622 175.104 176.600 0.211 0.000 0.894 78 E CA -1.367 55.081 56.400 0.079 0.000 0.773 78 E CB 3.211 32.937 29.700 0.044 0.000 1.241 78 E HN 0.524 nan 8.360 nan 0.000 0.432 79 V N 1.968 122.003 119.914 0.200 0.000 2.656 79 V HA 0.533 4.655 4.120 0.003 0.000 0.307 79 V C -0.389 175.846 176.094 0.236 0.000 1.051 79 V CA -0.831 61.611 62.300 0.237 0.000 0.893 79 V CB 1.751 33.748 31.823 0.291 0.000 0.999 79 V HN 0.672 nan 8.190 nan 0.000 0.426 80 R N 2.290 122.919 120.500 0.214 0.000 2.837 80 R HA 0.738 5.080 4.340 0.003 0.000 0.271 80 R C -1.052 175.357 176.300 0.182 0.000 0.993 80 R CA -0.873 55.337 56.100 0.183 0.000 0.931 80 R CB 2.479 32.836 30.300 0.095 0.000 1.206 80 R HN 0.634 nan 8.270 nan 0.000 0.474 81 E N 1.937 122.205 120.200 0.113 0.000 2.266 81 E HA 0.353 4.705 4.350 0.003 0.000 0.277 81 E C -0.450 176.093 176.600 -0.096 0.000 1.018 81 E CA -0.651 55.720 56.400 -0.048 0.000 0.840 81 E CB 1.655 31.345 29.700 -0.016 0.000 1.082 81 E HN 0.329 nan 8.360 nan 0.000 0.395 82 L N 0.000 121.112 121.223 -0.186 0.000 2.949 82 L HA 0.000 4.342 4.340 0.003 0.000 0.249 82 L CA 0.000 54.752 54.840 -0.146 0.000 0.813 82 L CB 0.000 41.957 42.059 -0.170 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502