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 1n69_1_B DATA FIRST_RESID -1 DATA SEQUENCE MDGDVcQDcI QMVTDIQTAV RTNSTFVQAL VEHVKEEcDR LGPGMADIcK DATA SEQUENCE NYISQYSEIA IQMMMHMQPK EIcALVGFcD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 -1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 -1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 0 D N 2.853 123.248 120.400 -0.008 0.000 2.427 0 D HA 0.578 5.218 4.640 0.000 0.000 0.226 0 D C 0.096 176.391 176.300 -0.008 0.000 1.076 0 D CA 0.283 54.279 54.000 -0.008 0.000 0.849 0 D CB 1.742 42.540 40.800 -0.004 0.000 1.052 0 D HN 0.744 nan 8.370 nan 0.000 0.515 1 G N 0.829 109.621 108.800 -0.013 0.000 2.795 1 G HA2 0.365 4.325 3.960 0.000 0.000 0.267 1 G HA3 0.365 4.325 3.960 0.000 0.000 0.267 1 G C -0.841 174.052 174.900 -0.012 0.000 1.362 1 G CA -0.557 44.535 45.100 -0.014 0.000 1.048 1 G HN 0.322 nan 8.290 nan 0.000 0.547 2 D N -1.488 118.905 120.400 -0.012 0.000 2.303 2 D HA 0.367 5.007 4.640 0.000 0.000 0.236 2 D C 1.335 177.624 176.300 -0.017 0.000 1.068 2 D CA -0.639 53.358 54.000 -0.006 0.000 0.830 2 D CB 1.877 42.679 40.800 0.002 0.000 1.109 2 D HN -0.000 nan 8.370 nan 0.000 0.496 3 V N 3.414 123.319 119.914 -0.014 0.000 2.324 3 V HA -0.319 3.801 4.120 0.000 0.000 0.250 3 V C 2.428 178.504 176.094 -0.031 0.000 1.060 3 V CA 1.852 64.122 62.300 -0.049 0.000 1.042 3 V CB -0.490 31.332 31.823 -0.001 0.000 0.650 3 V HN 0.927 nan 8.190 nan 0.000 0.450 4 c N -0.225 118.397 118.600 0.038 0.000 2.432 4 c HA -0.175 4.395 4.570 0.000 0.000 0.277 4 c C 2.876 176.982 174.090 0.027 0.000 1.249 4 c CA 1.277 57.645 56.329 0.064 0.000 1.725 4 c CB -0.976 41.575 42.510 0.069 0.000 2.028 4 c HN 0.582 nan 8.230 nan 0.000 0.477 5 Q N 0.699 120.504 119.800 0.009 0.000 2.119 5 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 5 Q C 1.837 177.826 176.000 -0.017 0.000 0.972 5 Q CA 1.757 57.560 55.803 0.000 0.000 0.847 5 Q CB -0.697 28.040 28.738 -0.002 0.000 0.903 5 Q HN 0.705 nan 8.270 nan 0.000 0.433 6 D N -0.031 120.345 120.400 -0.040 0.000 2.123 6 D HA -0.149 4.491 4.640 0.000 0.000 0.196 6 D C 1.993 178.247 176.300 -0.076 0.000 0.992 6 D CA 0.968 54.928 54.000 -0.066 0.000 0.833 6 D CB -0.474 40.263 40.800 -0.104 0.000 0.954 6 D HN 0.249 nan 8.370 nan 0.000 0.455 7 c N 0.629 119.174 118.600 -0.092 0.000 2.429 7 c HA -0.085 4.485 4.570 0.000 0.000 0.277 7 c C 2.854 176.947 174.090 0.005 0.000 1.262 7 c CA 0.185 56.475 56.329 -0.064 0.000 1.733 7 c CB -1.222 41.286 42.510 -0.003 0.000 2.010 7 c HN 0.244 nan 8.230 nan 0.000 0.483 8 I N 0.561 121.141 120.570 0.016 0.000 2.179 8 I HA -0.212 3.959 4.170 0.000 0.000 0.242 8 I C 2.703 178.826 176.117 0.010 0.000 1.088 8 I CA 1.912 63.225 61.300 0.022 0.000 1.357 8 I CB -0.658 37.354 38.000 0.021 0.000 1.051 8 I HN 0.385 nan 8.210 nan 0.000 0.409 9 Q N 0.941 120.739 119.800 -0.002 0.000 2.050 9 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 9 Q C 2.163 178.161 176.000 -0.004 0.000 0.980 9 Q CA 1.972 57.771 55.803 -0.007 0.000 0.840 9 Q CB -0.333 28.397 28.738 -0.013 0.000 0.898 9 Q HN 0.436 nan 8.270 nan 0.000 0.424 10 M N -1.093 118.503 119.600 -0.006 0.000 2.080 10 M HA -0.141 4.339 4.480 0.000 0.000 0.260 10 M C 1.714 178.032 176.300 0.030 0.000 1.068 10 M CA 1.617 56.922 55.300 0.007 0.000 1.109 10 M CB -0.277 32.316 32.600 -0.012 0.000 1.342 10 M HN 0.107 nan 8.290 nan 0.000 0.405 11 V N -0.006 119.928 119.914 0.033 0.000 2.427 11 V HA -0.243 3.877 4.120 0.000 0.000 0.248 11 V C 2.259 178.370 176.094 0.028 0.000 1.051 11 V CA 2.233 64.561 62.300 0.047 0.000 1.048 11 V CB -1.303 30.554 31.823 0.056 0.000 0.666 11 V HN 0.608 nan 8.190 nan 0.000 0.456 12 T N -0.177 114.385 114.554 0.012 0.000 2.746 12 T HA -0.195 4.155 4.350 0.000 0.000 0.267 12 T C 1.628 176.315 174.700 -0.021 0.000 1.039 12 T CA 1.733 63.830 62.100 -0.004 0.000 1.142 12 T CB -0.363 68.500 68.868 -0.008 0.000 0.866 12 T HN 0.506 nan 8.240 nan 0.000 0.444 13 D N 0.975 121.363 120.400 -0.020 0.000 2.117 13 D HA 0.007 4.647 4.640 0.000 0.000 0.198 13 D C 2.110 178.360 176.300 -0.083 0.000 0.982 13 D CA 0.744 54.713 54.000 -0.051 0.000 0.828 13 D CB -0.356 40.426 40.800 -0.030 0.000 0.967 13 D HN 0.372 nan 8.370 nan 0.000 0.464 14 I N 0.980 121.551 120.570 0.001 0.000 2.226 14 I HA -0.275 3.895 4.170 0.000 0.000 0.245 14 I C 2.466 178.581 176.117 -0.004 0.000 1.100 14 I CA 1.086 62.420 61.300 0.058 0.000 1.374 14 I CB -0.265 37.838 38.000 0.173 0.000 1.057 14 I HN -0.029 nan 8.210 nan 0.000 0.413 15 Q N -0.020 119.776 119.800 -0.005 0.000 2.124 15 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 15 Q C 2.225 178.187 176.000 -0.063 0.000 0.977 15 Q CA 1.939 57.730 55.803 -0.020 0.000 0.850 15 Q CB -0.261 28.466 28.738 -0.018 0.000 0.901 15 Q HN 0.505 nan 8.270 nan 0.000 0.429 16 T N 0.819 115.319 114.554 -0.091 0.000 2.777 16 T HA -0.100 4.250 4.350 0.000 0.000 0.266 16 T C 1.912 176.504 174.700 -0.179 0.000 1.040 16 T CA 1.202 63.232 62.100 -0.116 0.000 1.141 16 T CB -0.202 68.600 68.868 -0.110 0.000 0.868 16 T HN 0.382 nan 8.240 nan 0.000 0.444 17 A N 0.841 123.474 122.820 -0.312 0.000 1.930 17 A HA -0.002 4.318 4.320 0.000 0.000 0.217 17 A C 2.531 179.927 177.584 -0.314 0.000 1.175 17 A CA 1.058 52.767 52.037 -0.547 0.000 0.627 17 A CB -0.853 17.283 19.000 -1.441 0.000 0.815 17 A HN 0.355 nan 8.150 nan 0.000 0.443 18 V N -0.042 119.790 119.914 -0.136 0.000 2.427 18 V HA -0.239 3.881 4.120 0.000 0.000 0.248 18 V C 2.599 178.686 176.094 -0.011 0.000 1.051 18 V CA 2.115 64.425 62.300 0.016 0.000 1.048 18 V CB -0.786 31.078 31.823 0.068 0.000 0.666 18 V HN 0.526 nan 8.190 nan 0.000 0.456 19 R N -0.286 120.188 120.500 -0.045 0.000 2.096 19 R HA -0.132 4.208 4.340 0.000 0.000 0.235 19 R C 2.407 178.684 176.300 -0.037 0.000 1.127 19 R CA 1.917 57.994 56.100 -0.039 0.000 0.968 19 R CB -0.674 29.595 30.300 -0.052 0.000 0.861 19 R HN 0.493 nan 8.270 nan 0.000 0.440 20 T N 0.314 114.831 114.554 -0.061 0.000 2.737 20 T HA -0.095 4.255 4.350 0.000 0.000 0.265 20 T C 0.846 175.531 174.700 -0.024 0.000 1.038 20 T CA 1.094 63.163 62.100 -0.053 0.000 1.144 20 T CB -0.080 68.735 68.868 -0.088 0.000 0.866 20 T HN 0.120 nan 8.240 nan 0.000 0.434 21 N N 0.342 119.035 118.700 -0.011 0.000 2.558 21 N HA 0.127 4.867 4.740 0.000 0.000 0.285 21 N C 0.619 176.174 175.510 0.076 0.000 1.112 21 N CA -0.016 53.056 53.050 0.037 0.000 0.857 21 N CB 1.667 40.191 38.487 0.062 0.000 1.376 21 N HN 0.128 nan 8.380 nan 0.000 0.526 22 S N 0.986 116.723 115.700 0.061 0.000 2.528 22 S HA -0.129 4.341 4.470 0.000 0.000 0.244 22 S C 1.401 176.058 174.600 0.094 0.000 0.982 22 S CA 1.363 59.607 58.200 0.073 0.000 0.953 22 S CB -0.162 63.067 63.200 0.049 0.000 0.754 22 S HN 0.530 nan 8.310 nan 0.000 0.529 23 T N 0.049 114.665 114.554 0.103 0.000 3.107 23 T HA 0.212 4.562 4.350 0.000 0.000 0.249 23 T C 0.860 175.630 174.700 0.116 0.000 1.096 23 T CA -0.290 61.863 62.100 0.088 0.000 1.012 23 T CB -0.755 68.150 68.868 0.062 0.000 0.977 23 T HN 0.408 nan 8.240 nan 0.000 0.527 24 F N 2.234 122.190 119.950 0.011 0.000 2.154 24 F HA -0.089 4.439 4.527 0.001 0.000 0.301 24 F C 1.893 177.703 175.800 0.016 0.000 1.087 24 F CA 1.769 59.775 58.000 0.011 0.000 1.274 24 F CB -0.159 38.845 39.000 0.008 0.000 1.009 24 F HN 0.174 nan 8.300 nan 0.000 0.485 25 V N -1.265 118.663 119.914 0.023 0.000 3.646 25 V HA -0.025 4.095 4.120 0.000 0.000 0.277 25 V C 1.884 177.944 176.094 -0.056 0.000 1.274 25 V CA 0.848 63.114 62.300 -0.057 0.000 1.164 25 V CB -0.880 30.979 31.823 0.060 0.000 0.926 25 V HN 0.514 nan 8.190 nan 0.000 0.442 26 Q N 1.594 121.362 119.800 -0.054 0.000 2.045 26 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 26 Q C 2.275 178.252 176.000 -0.037 0.000 0.991 26 Q CA 2.815 58.601 55.803 -0.030 0.000 0.851 26 Q CB -0.345 28.379 28.738 -0.023 0.000 0.911 26 Q HN 0.710 nan 8.270 nan 0.000 0.418 27 A N 0.684 123.456 122.820 -0.079 0.000 1.940 27 A HA -0.203 4.117 4.320 0.000 0.000 0.219 27 A C 1.984 179.561 177.584 -0.012 0.000 1.176 27 A CA 1.513 53.515 52.037 -0.058 0.000 0.631 27 A CB -0.786 18.149 19.000 -0.109 0.000 0.814 27 A HN 0.512 nan 8.150 nan 0.000 0.446 28 L N -0.080 121.123 121.223 -0.033 0.000 2.046 28 L HA -0.091 4.249 4.340 0.000 0.000 0.208 28 L C 2.356 179.279 176.870 0.088 0.000 1.077 28 L CA 1.937 56.801 54.840 0.041 0.000 0.747 28 L CB -0.624 41.441 42.059 0.010 0.000 0.896 28 L HN 0.145 nan 8.230 nan 0.000 0.432 29 V N -0.054 119.888 119.914 0.046 0.000 2.343 29 V HA -0.274 3.846 4.120 0.000 0.000 0.247 29 V C 2.506 178.626 176.094 0.043 0.000 1.051 29 V CA 2.030 64.358 62.300 0.045 0.000 1.036 29 V CB -0.709 31.134 31.823 0.034 0.000 0.654 29 V HN 0.509 nan 8.190 nan 0.000 0.451 30 E N -0.465 119.760 120.200 0.043 0.000 2.110 30 E HA -0.281 4.069 4.350 0.000 0.000 0.193 30 E C 2.147 178.783 176.600 0.060 0.000 0.988 30 E CA 1.559 57.984 56.400 0.041 0.000 0.804 30 E CB -0.270 29.450 29.700 0.033 0.000 0.745 30 E HN 0.789 nan 8.360 nan 0.000 0.458 31 H N 0.617 119.685 119.070 -0.004 0.000 2.357 31 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 31 H C 1.893 177.228 175.328 0.012 0.000 1.082 31 H CA 1.512 57.560 56.048 0.001 0.000 1.342 31 H CB -0.178 29.581 29.762 -0.006 0.000 1.389 31 H HN -0.059 nan 8.280 nan 0.000 0.511 32 V N 0.836 120.653 119.914 -0.162 0.000 2.343 32 V HA -0.221 3.900 4.120 0.000 0.000 0.247 32 V C 2.559 178.581 176.094 -0.119 0.000 1.051 32 V CA 2.204 64.394 62.300 -0.183 0.000 1.036 32 V CB -0.572 31.232 31.823 -0.032 0.000 0.654 32 V HN 0.408 nan 8.190 nan 0.000 0.451 33 K N 0.028 120.398 120.400 -0.050 0.000 2.057 33 K HA -0.213 4.108 4.320 0.000 0.000 0.207 33 K C 2.134 178.713 176.600 -0.034 0.000 1.049 33 K CA 1.747 58.024 56.287 -0.018 0.000 0.931 33 K CB -0.102 32.403 32.500 0.008 0.000 0.714 33 K HN 0.576 nan 8.250 nan 0.000 0.440 34 E N 0.239 120.409 120.200 -0.050 0.000 2.110 34 E HA -0.153 4.197 4.350 0.000 0.000 0.193 34 E C 1.489 178.053 176.600 -0.059 0.000 0.988 34 E CA 0.775 57.153 56.400 -0.037 0.000 0.804 34 E CB 0.107 29.803 29.700 -0.007 0.000 0.745 34 E HN 0.272 nan 8.360 nan 0.000 0.458 35 E N 0.115 120.238 120.200 -0.127 0.000 2.516 35 E HA -0.081 4.269 4.350 0.000 0.000 0.199 35 E C 1.686 178.247 176.600 -0.066 0.000 1.069 35 E CA 0.153 56.486 56.400 -0.112 0.000 0.876 35 E CB -0.298 29.286 29.700 -0.195 0.000 0.843 35 E HN 0.297 nan 8.360 nan 0.000 0.530 36 c N 1.252 119.822 118.600 -0.050 0.000 2.419 36 c HA -0.099 4.471 4.570 0.000 0.000 0.281 36 c C 1.910 175.989 174.090 -0.019 0.000 1.336 36 c CA 0.328 56.641 56.329 -0.027 0.000 1.770 36 c CB -0.574 41.931 42.510 -0.008 0.000 1.929 36 c HN 0.392 nan 8.230 nan 0.000 0.509 37 D N 0.712 121.102 120.400 -0.018 0.000 2.263 37 D HA -0.089 4.551 4.640 0.000 0.000 0.208 37 D C 2.070 178.364 176.300 -0.011 0.000 0.971 37 D CA 0.776 54.770 54.000 -0.010 0.000 0.867 37 D CB -0.398 40.398 40.800 -0.006 0.000 0.929 37 D HN 0.447 nan 8.370 nan 0.000 0.492 38 R N 0.353 120.843 120.500 -0.016 0.000 2.285 38 R HA 0.042 4.382 4.340 0.000 0.000 0.213 38 R C 2.084 178.376 176.300 -0.014 0.000 1.068 38 R CA 0.051 56.143 56.100 -0.013 0.000 1.004 38 R CB -0.710 29.581 30.300 -0.015 0.000 0.873 38 R HN 0.335 nan 8.270 nan 0.000 0.467 39 L N -0.235 120.979 121.223 -0.016 0.000 2.554 39 L HA 0.126 4.466 4.340 0.000 0.000 0.226 39 L C 0.927 177.789 176.870 -0.013 0.000 1.137 39 L CA 0.407 55.236 54.840 -0.018 0.000 0.863 39 L CB -0.452 41.594 42.059 -0.022 0.000 0.985 39 L HN 0.311 nan 8.230 nan 0.000 0.451 40 G N 0.585 109.379 108.800 -0.010 0.000 2.728 40 G HA2 -0.173 3.787 3.960 0.000 0.000 0.294 40 G HA3 -0.173 3.787 3.960 0.000 0.000 0.294 40 G C -2.736 172.161 174.900 -0.005 0.000 1.342 40 G CA -0.850 44.246 45.100 -0.007 0.000 0.866 40 G HN 0.024 nan 8.290 nan 0.000 0.534 41 P HA 0.413 nan 4.420 nan 0.000 0.271 41 P C 1.175 178.473 177.300 -0.002 0.000 1.216 41 P CA 1.745 64.844 63.100 -0.002 0.000 0.771 41 P CB 0.974 32.674 31.700 -0.001 0.000 0.864 42 G N 3.143 111.943 108.800 0.000 0.000 4.165 42 G HA2 -0.317 3.643 3.960 0.000 0.000 0.211 42 G HA3 -0.317 3.643 3.960 0.000 0.000 0.211 42 G C 1.116 176.017 174.900 0.000 0.000 1.469 42 G CA 0.352 45.453 45.100 0.001 0.000 0.964 42 G HN 0.395 nan 8.290 nan 0.000 0.613 43 M N 1.474 121.071 119.600 -0.005 0.000 2.175 43 M HA 0.197 4.677 4.480 0.000 0.000 0.264 43 M C 3.016 179.314 176.300 -0.004 0.000 1.063 43 M CA 2.218 57.513 55.300 -0.009 0.000 1.119 43 M CB -1.726 30.863 32.600 -0.019 0.000 1.377 43 M HN 0.888 nan 8.290 nan 0.000 0.415 44 A N 0.793 123.612 122.820 -0.002 0.000 1.986 44 A HA -0.210 4.110 4.320 0.000 0.000 0.220 44 A C 1.885 179.477 177.584 0.012 0.000 1.171 44 A CA 2.046 54.084 52.037 0.001 0.000 0.640 44 A CB -0.734 18.266 19.000 -0.000 0.000 0.811 44 A HN 0.511 nan 8.150 nan 0.000 0.451 45 D N -0.373 120.036 120.400 0.014 0.000 2.162 45 D HA -0.022 4.618 4.640 0.000 0.000 0.203 45 D C 1.914 178.237 176.300 0.039 0.000 0.967 45 D CA 0.968 54.982 54.000 0.023 0.000 0.840 45 D CB -0.198 40.612 40.800 0.018 0.000 0.972 45 D HN 0.538 nan 8.370 nan 0.000 0.482 46 I N 0.848 121.439 120.570 0.035 0.000 2.252 46 I HA -0.227 3.943 4.170 0.000 0.000 0.245 46 I C 2.826 178.996 176.117 0.088 0.000 1.102 46 I CA 0.487 61.819 61.300 0.054 0.000 1.385 46 I CB -0.166 37.846 38.000 0.020 0.000 1.064 46 I HN 0.120 nan 8.210 nan 0.000 0.414 47 c N 1.718 120.350 118.600 0.053 0.000 2.462 47 c HA -0.155 4.415 4.570 0.000 0.000 0.278 47 c C 2.847 177.007 174.090 0.117 0.000 1.253 47 c CA 1.087 57.457 56.329 0.068 0.000 1.713 47 c CB -0.788 41.731 42.510 0.015 0.000 2.049 47 c HN 0.367 nan 8.230 nan 0.000 0.477 48 K N 0.493 120.936 120.400 0.072 0.000 2.074 48 K HA -0.206 4.114 4.320 0.000 0.000 0.209 48 K C 2.126 178.774 176.600 0.080 0.000 1.048 48 K CA 1.978 58.302 56.287 0.063 0.000 0.926 48 K CB -0.534 31.987 32.500 0.035 0.000 0.713 48 K HN 0.687 nan 8.250 nan 0.000 0.444 49 N N -0.279 118.476 118.700 0.091 0.000 2.216 49 N HA -0.172 4.568 4.740 0.000 0.000 0.183 49 N C 1.843 177.424 175.510 0.118 0.000 1.017 49 N CA 0.672 53.770 53.050 0.080 0.000 0.861 49 N CB 0.032 38.564 38.487 0.075 0.000 0.986 49 N HN 0.169 nan 8.380 nan 0.000 0.428 50 Y N 1.860 122.207 120.300 0.079 0.000 2.109 50 Y HA -0.093 4.457 4.550 -0.000 0.000 0.285 50 Y C 2.224 178.247 175.900 0.205 0.000 1.131 50 Y CA 1.504 59.706 58.100 0.169 0.000 1.121 50 Y CB -0.329 38.206 38.460 0.126 0.000 0.987 50 Y HN 0.012 nan 8.280 nan 0.000 0.495 51 I N -1.049 119.684 120.570 0.271 0.000 2.163 51 I HA -0.380 3.790 4.170 0.000 0.000 0.243 51 I C 2.743 178.901 176.117 0.068 0.000 1.085 51 I CA 1.845 63.245 61.300 0.167 0.000 1.347 51 I CB -0.752 37.325 38.000 0.129 0.000 1.044 51 I HN 0.213 nan 8.210 nan 0.000 0.408 52 S N 0.005 115.730 115.700 0.041 0.000 2.400 52 S HA -0.250 4.220 4.470 0.000 0.000 0.232 52 S C 1.977 176.533 174.600 -0.073 0.000 1.025 52 S CA 1.612 59.808 58.200 -0.007 0.000 0.993 52 S CB -0.142 63.056 63.200 -0.004 0.000 0.808 52 S HN 0.457 nan 8.310 nan 0.000 0.478 53 Q N -1.352 118.364 119.800 -0.140 0.000 2.096 53 Q HA -0.001 4.339 4.340 0.000 0.000 0.197 53 Q C 1.007 176.710 176.000 -0.494 0.000 0.964 53 Q CA 1.348 56.930 55.803 -0.368 0.000 0.838 53 Q CB -0.056 28.338 28.738 -0.574 0.000 0.906 53 Q HN 0.745 nan 8.270 nan 0.000 0.444 54 Y N -0.440 119.733 120.300 -0.213 0.000 2.467 54 Y HA 0.084 4.634 4.550 -0.000 0.000 0.250 54 Y C 2.311 178.162 175.900 -0.082 0.000 1.155 54 Y CA 0.225 58.221 58.100 -0.174 0.000 1.249 54 Y CB 0.229 38.526 38.460 -0.272 0.000 1.146 54 Y HN 0.121 nan 8.280 nan 0.000 0.524 55 S N 0.115 115.851 115.700 0.060 0.000 2.365 55 S HA -0.240 4.230 4.470 0.000 0.000 0.225 55 S C 1.781 176.411 174.600 0.050 0.000 1.039 55 S CA 1.567 59.802 58.200 0.059 0.000 1.033 55 S CB -0.287 62.936 63.200 0.040 0.000 0.887 55 S HN 0.399 nan 8.310 nan 0.000 0.447 56 E N 1.315 121.529 120.200 0.024 0.000 2.085 56 E HA -0.071 4.279 4.350 0.000 0.000 0.194 56 E C 2.179 178.804 176.600 0.040 0.000 0.994 56 E CA 1.384 57.799 56.400 0.024 0.000 0.801 56 E CB -0.407 29.292 29.700 -0.001 0.000 0.743 56 E HN 0.660 nan 8.360 nan 0.000 0.453 57 I N 0.770 121.367 120.570 0.044 0.000 2.315 57 I HA -0.215 3.955 4.170 0.000 0.000 0.248 57 I C 2.522 178.685 176.117 0.076 0.000 1.117 57 I CA 0.839 62.177 61.300 0.062 0.000 1.404 57 I CB -0.324 37.735 38.000 0.099 0.000 1.071 57 I HN -0.008 nan 8.210 nan 0.000 0.419 58 A N 1.321 124.193 122.820 0.087 0.000 1.898 58 A HA -0.152 4.168 4.320 0.000 0.000 0.216 58 A C 2.205 179.837 177.584 0.080 0.000 1.181 58 A CA 1.270 53.355 52.037 0.080 0.000 0.620 58 A CB -0.507 18.543 19.000 0.083 0.000 0.819 58 A HN 0.279 nan 8.150 nan 0.000 0.442 59 I N 0.203 120.820 120.570 0.079 0.000 2.226 59 I HA -0.255 3.915 4.170 0.000 0.000 0.245 59 I C 2.544 178.722 176.117 0.102 0.000 1.100 59 I CA 1.425 62.775 61.300 0.084 0.000 1.374 59 I CB -1.744 36.301 38.000 0.075 0.000 1.057 59 I HN 0.488 nan 8.210 nan 0.000 0.413 60 Q N -0.087 119.776 119.800 0.105 0.000 2.084 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 60 Q C 2.378 178.506 176.000 0.214 0.000 0.978 60 Q CA 1.353 57.248 55.803 0.153 0.000 0.844 60 Q CB -0.130 28.664 28.738 0.093 0.000 0.898 60 Q HN 0.483 nan 8.270 nan 0.000 0.426 61 M N -0.019 119.652 119.600 0.118 0.000 2.067 61 M HA -0.181 4.299 4.480 0.000 0.000 0.260 61 M C 2.292 178.678 176.300 0.143 0.000 1.069 61 M CA 1.545 56.907 55.300 0.102 0.000 1.117 61 M CB -0.325 32.310 32.600 0.058 0.000 1.334 61 M HN 0.290 nan 8.290 nan 0.000 0.407 62 M N -0.701 118.968 119.600 0.115 0.000 2.279 62 M HA -0.166 4.314 4.480 0.000 0.000 0.264 62 M C 1.878 178.232 176.300 0.091 0.000 1.062 62 M CA 1.054 56.412 55.300 0.096 0.000 1.099 62 M CB -0.429 32.221 32.600 0.083 0.000 1.394 62 M HN 0.278 nan 8.290 nan 0.000 0.426 63 M N -0.941 118.723 119.600 0.108 0.000 2.557 63 M HA -0.094 4.386 4.480 0.000 0.000 0.259 63 M C 0.819 177.049 176.300 -0.118 0.000 1.086 63 M CA 1.617 56.923 55.300 0.011 0.000 1.096 63 M CB -1.188 31.411 32.600 -0.002 0.000 1.424 63 M HN 0.276 nan 8.290 nan 0.000 0.488 64 H N -2.011 117.073 119.070 0.023 0.000 2.652 64 H HA 0.371 4.927 4.556 0.000 0.000 0.274 64 H C 0.067 175.406 175.328 0.019 0.000 1.021 64 H CA -0.020 56.039 56.048 0.019 0.000 1.187 64 H CB 0.360 30.133 29.762 0.017 0.000 1.505 64 H HN 0.201 nan 8.280 nan 0.000 0.530 65 M N 0.622 120.286 119.600 0.107 0.000 2.409 65 M HA 0.223 4.703 4.480 0.000 0.000 0.329 65 M C -0.138 176.188 176.300 0.043 0.000 1.180 65 M CA -0.767 54.576 55.300 0.072 0.000 1.053 65 M CB 1.342 33.983 32.600 0.068 0.000 1.586 65 M HN -0.002 nan 8.290 nan 0.000 0.461 66 Q N 1.729 121.551 119.800 0.037 0.000 2.314 66 Q HA 0.186 4.526 4.340 0.000 0.000 0.258 66 Q C -1.795 174.224 176.000 0.032 0.000 0.954 66 Q CA -1.500 54.319 55.803 0.027 0.000 0.890 66 Q CB 0.826 29.578 28.738 0.024 0.000 1.210 66 Q HN 0.354 nan 8.270 nan 0.000 0.410 67 P HA -0.221 nan 4.420 nan 0.000 0.216 67 P C 0.662 177.989 177.300 0.045 0.000 1.154 67 P CA 1.782 64.904 63.100 0.037 0.000 0.865 67 P CB 0.320 32.036 31.700 0.027 0.000 0.789 68 K N -0.500 119.923 120.400 0.038 0.000 2.097 68 K HA -0.188 4.132 4.320 0.000 0.000 0.206 68 K C 2.209 178.835 176.600 0.043 0.000 1.049 68 K CA 1.228 57.540 56.287 0.041 0.000 0.933 68 K CB -0.358 32.161 32.500 0.031 0.000 0.717 68 K HN 0.263 nan 8.250 nan 0.000 0.442 69 E N 1.293 121.516 120.200 0.038 0.000 2.077 69 E HA -0.186 4.164 4.350 0.000 0.000 0.193 69 E C 1.992 178.616 176.600 0.041 0.000 0.989 69 E CA 0.996 57.417 56.400 0.035 0.000 0.800 69 E CB 0.006 29.726 29.700 0.033 0.000 0.746 69 E HN 0.249 nan 8.360 nan 0.000 0.452 70 I N 0.550 121.150 120.570 0.051 0.000 2.179 70 I HA -0.327 3.843 4.170 0.000 0.000 0.242 70 I C 2.544 178.706 176.117 0.075 0.000 1.088 70 I CA 0.804 62.140 61.300 0.061 0.000 1.357 70 I CB -0.228 37.813 38.000 0.070 0.000 1.051 70 I HN 0.322 nan 8.210 nan 0.000 0.409 71 c N 0.623 119.279 118.600 0.094 0.000 2.432 71 c HA -0.030 4.540 4.570 0.000 0.000 0.280 71 c C 3.103 177.247 174.090 0.091 0.000 1.353 71 c CA 0.719 57.132 56.329 0.140 0.000 1.766 71 c CB -1.240 41.361 42.510 0.152 0.000 1.924 71 c HN 0.578 nan 8.230 nan 0.000 0.509 72 A N 0.291 123.143 122.820 0.054 0.000 1.897 72 A HA -0.065 4.255 4.320 0.000 0.000 0.215 72 A C 2.009 179.592 177.584 -0.002 0.000 1.181 72 A CA 1.317 53.369 52.037 0.025 0.000 0.620 72 A CB -0.619 18.395 19.000 0.023 0.000 0.821 72 A HN 0.460 nan 8.150 nan 0.000 0.443 73 L N 0.267 121.493 121.223 0.004 0.000 1.989 73 L HA -0.145 4.195 4.340 0.000 0.000 0.211 73 L C 2.205 179.048 176.870 -0.046 0.000 1.071 73 L CA 2.255 57.088 54.840 -0.011 0.000 0.749 73 L CB -0.453 41.609 42.059 0.006 0.000 0.890 73 L HN 0.157 nan 8.230 nan 0.000 0.431 74 V N 0.034 119.916 119.914 -0.054 0.000 3.141 74 V HA 0.150 4.270 4.120 0.000 0.000 0.265 74 V C 1.813 177.714 176.094 -0.322 0.000 1.126 74 V CA 1.009 63.221 62.300 -0.146 0.000 1.141 74 V CB -1.002 30.767 31.823 -0.089 0.000 0.743 74 V HN 0.803 nan 8.190 nan 0.000 0.492 75 G N -0.684 107.974 108.800 -0.237 0.000 2.159 75 G HA2 -0.283 3.677 3.960 0.000 0.000 0.227 75 G HA3 -0.283 3.677 3.960 0.000 0.000 0.227 75 G C 0.491 175.230 174.900 -0.268 0.000 0.986 75 G CA 0.240 45.182 45.100 -0.263 0.000 0.651 75 G HN 0.480 nan 8.290 nan 0.000 0.523 76 F N 0.215 120.172 119.950 0.012 0.000 2.664 76 F HA 0.309 4.836 4.527 -0.001 0.000 0.296 76 F C 1.633 177.440 175.800 0.011 0.000 1.125 76 F CA 0.168 58.175 58.000 0.012 0.000 1.444 76 F CB 0.445 39.453 39.000 0.015 0.000 1.114 76 F HN 0.258 nan 8.300 nan 0.000 0.576 77 c N 0.626 119.317 118.600 0.151 0.000 2.614 77 c HA 0.594 5.164 4.570 0.000 0.000 0.320 77 c C -0.807 173.314 174.090 0.051 0.000 1.200 77 c CA -0.837 55.550 56.329 0.096 0.000 1.700 77 c CB 1.094 43.655 42.510 0.085 0.000 2.275 77 c HN 0.456 nan 8.230 nan 0.000 0.492 78 D N 0.000 120.424 120.400 0.041 0.000 6.856 78 D HA 0.000 4.640 4.640 0.000 0.000 0.175 78 D CA 0.000 54.015 54.000 0.024 0.000 0.868 78 D CB 0.000 40.809 40.800 0.015 0.000 0.688 78 D HN 0.000 nan 8.370 nan 0.000 0.683