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 1cm9_1_A DATA FIRST_RESID 7 DATA SEQUENCE SWHRPDKccL GYQKRPLPQV LLSSWYPTSQ LcSKPGVIFL TKRGRQVcAD DATA SEQUENCE KSKDWVKKLX QQLPVTAR 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.641 174.600 0.069 0.000 1.055 7 S CA 0.000 58.221 58.200 0.035 0.000 1.107 7 S CB 0.000 63.212 63.200 0.020 0.000 0.593 8 W N 1.872 123.205 121.300 0.055 0.000 2.846 8 W HA 0.417 5.075 4.660 -0.003 0.000 0.421 8 W C 0.321 176.895 176.519 0.092 0.000 1.103 8 W CA 1.180 58.556 57.345 0.052 0.000 1.239 8 W CB -0.988 28.484 29.460 0.020 0.000 1.314 8 W HN 0.990 nan 8.180 nan 0.000 0.590 9 H N 2.313 121.380 119.070 -0.005 0.000 3.007 9 H HA 0.401 4.955 4.556 -0.004 0.000 0.251 9 H C 1.521 176.847 175.328 -0.003 0.000 1.188 9 H CA 0.445 56.490 56.048 -0.004 0.000 1.017 9 H CB -0.084 29.676 29.762 -0.003 0.000 1.805 9 H HN 0.875 nan 8.280 nan 0.000 0.659 10 R N 1.801 122.319 120.500 0.030 0.000 2.442 10 R HA -0.016 4.322 4.340 -0.003 0.000 0.274 10 R C -1.985 174.316 176.300 0.001 0.000 0.944 10 R CA 0.438 56.545 56.100 0.012 0.000 1.097 10 R CB -1.802 28.492 30.300 -0.010 0.000 0.847 10 R HN 0.430 nan 8.270 nan 0.000 0.430 11 P HA 0.463 nan 4.420 nan 0.000 0.274 11 P C -0.509 176.795 177.300 0.006 0.000 1.231 11 P CA 0.337 63.447 63.100 0.017 0.000 0.790 11 P CB 0.746 32.459 31.700 0.023 0.000 0.951 12 D N 1.762 122.167 120.400 0.008 0.000 2.272 12 D HA 0.285 4.923 4.640 -0.003 0.000 0.247 12 D C -0.070 176.247 176.300 0.028 0.000 0.990 12 D CA -0.720 53.288 54.000 0.013 0.000 0.931 12 D CB 0.848 41.652 40.800 0.007 0.000 1.195 12 D HN 0.178 nan 8.370 nan 0.000 0.477 13 K N 0.223 120.654 120.400 0.052 0.000 2.312 13 K HA 0.485 4.803 4.320 -0.003 0.000 0.287 13 K C -0.986 175.639 176.600 0.043 0.000 1.062 13 K CA -0.266 56.059 56.287 0.064 0.000 0.934 13 K CB 0.776 33.354 32.500 0.129 0.000 1.027 13 K HN 0.609 nan 8.250 nan 0.000 0.478 14 c N 1.831 120.441 118.600 0.015 0.000 2.779 14 c HA 0.420 4.989 4.570 -0.003 0.000 0.314 14 c C 0.049 174.119 174.090 -0.033 0.000 1.231 14 c CA -0.863 55.462 56.329 -0.007 0.000 1.652 14 c CB 1.658 44.161 42.510 -0.012 0.000 2.198 14 c HN 0.767 nan 8.230 nan 0.000 0.483 15 c N 2.605 121.169 118.600 -0.060 0.000 2.223 15 c HA 0.333 4.901 4.570 -0.003 0.000 0.324 15 c C 1.501 175.465 174.090 -0.210 0.000 1.196 15 c CA -0.334 55.925 56.329 -0.116 0.000 1.628 15 c CB -1.358 41.093 42.510 -0.099 0.000 2.229 15 c HN 0.846 nan 8.230 nan 0.000 0.486 16 L N 2.388 123.507 121.223 -0.173 0.000 2.307 16 L HA 0.243 4.581 4.340 -0.003 0.000 0.211 16 L C 1.442 178.152 176.870 -0.266 0.000 1.099 16 L CA 0.546 55.277 54.840 -0.182 0.000 0.816 16 L CB -0.314 41.686 42.059 -0.098 0.000 0.952 16 L HN 0.790 nan 8.230 nan 0.000 0.455 17 G N -1.938 106.698 108.800 -0.274 0.000 2.658 17 G HA2 0.568 4.527 3.960 -0.003 0.000 0.292 17 G HA3 0.568 4.527 3.960 -0.003 0.000 0.292 17 G C -2.006 172.728 174.900 -0.277 0.000 1.320 17 G CA -0.276 44.672 45.100 -0.253 0.000 0.933 17 G HN -0.220 nan 8.290 nan 0.000 0.476 18 Y N -0.718 119.609 120.300 0.045 0.000 2.485 18 Y HA 0.502 5.050 4.550 -0.003 0.000 0.345 18 Y C 0.298 176.260 175.900 0.105 0.000 0.998 18 Y CA -1.103 57.038 58.100 0.068 0.000 1.059 18 Y CB 2.390 40.888 38.460 0.062 0.000 1.234 18 Y HN 0.510 nan 8.280 nan 0.000 0.461 19 Q N 2.249 122.257 119.800 0.346 0.000 2.271 19 Q HA 0.136 4.474 4.340 -0.003 0.000 0.273 19 Q C 0.088 176.285 176.000 0.329 0.000 1.051 19 Q CA -0.099 55.880 55.803 0.294 0.000 0.901 19 Q CB 0.849 29.792 28.738 0.343 0.000 1.174 19 Q HN 0.604 nan 8.270 nan 0.000 0.385 20 K N 3.273 123.795 120.400 0.203 0.000 1.995 20 K HA 0.013 4.331 4.320 -0.003 0.000 0.207 20 K C -0.094 176.533 176.600 0.046 0.000 1.041 20 K CA 1.046 57.426 56.287 0.155 0.000 0.942 20 K CB -0.647 31.903 32.500 0.084 0.000 0.731 20 K HN 0.607 nan 8.250 nan 0.000 0.439 21 R N 2.770 123.228 120.500 -0.069 0.000 2.538 21 R HA 0.160 4.498 4.340 -0.003 0.000 0.282 21 R C -2.332 173.600 176.300 -0.614 0.000 1.009 21 R CA -1.417 54.529 56.100 -0.256 0.000 1.063 21 R CB -1.188 29.002 30.300 -0.182 0.000 0.945 21 R HN 0.110 nan 8.270 nan 0.000 0.414 22 P HA -0.041 nan 4.420 nan 0.000 0.269 22 P C -0.573 176.169 177.300 -0.929 0.000 1.217 22 P CA -0.019 61.883 63.100 -1.996 0.000 0.783 22 P CB 0.522 31.268 31.700 -1.591 0.000 0.898 23 L N 3.455 124.271 121.223 -0.679 0.000 2.309 23 L HA 0.413 4.751 4.340 -0.003 0.000 0.282 23 L C -1.819 174.952 176.870 -0.164 0.000 1.036 23 L CA -2.063 52.644 54.840 -0.221 0.000 0.806 23 L CB 1.411 43.428 42.059 -0.070 0.000 1.220 23 L HN 0.260 nan 8.230 nan 0.000 0.429 24 P HA 0.030 nan 4.420 nan 0.000 0.282 24 P C -0.061 177.201 177.300 -0.063 0.000 1.274 24 P CA -0.304 62.743 63.100 -0.089 0.000 0.770 24 P CB 1.393 33.049 31.700 -0.073 0.000 0.867 25 Q N 2.780 122.549 119.800 -0.052 0.000 2.197 25 Q HA -0.148 4.190 4.340 -0.003 0.000 0.207 25 Q C 1.520 177.518 176.000 -0.003 0.000 0.984 25 Q CA 2.220 58.005 55.803 -0.030 0.000 0.869 25 Q CB -0.144 28.587 28.738 -0.011 0.000 0.906 25 Q HN 0.438 nan 8.270 nan 0.000 0.426 26 V N -1.746 118.164 119.914 -0.006 0.000 3.026 26 V HA -0.178 3.940 4.120 -0.003 0.000 0.265 26 V C 1.603 177.705 176.094 0.013 0.000 1.121 26 V CA 0.978 63.281 62.300 0.006 0.000 1.142 26 V CB -0.483 31.340 31.823 -0.000 0.000 0.730 26 V HN 0.169 nan 8.190 nan 0.000 0.503 27 L N -0.455 120.772 121.223 0.007 0.000 2.616 27 L HA 0.387 4.725 4.340 -0.003 0.000 0.229 27 L C 0.601 177.497 176.870 0.043 0.000 1.110 27 L CA 0.447 55.299 54.840 0.019 0.000 0.884 27 L CB -0.141 41.921 42.059 0.006 0.000 1.115 27 L HN 0.206 nan 8.230 nan 0.000 0.481 28 L N -1.777 119.475 121.223 0.049 0.000 2.344 28 L HA 0.422 4.760 4.340 -0.003 0.000 0.272 28 L C 1.306 178.252 176.870 0.126 0.000 1.035 28 L CA 0.314 55.215 54.840 0.102 0.000 0.807 28 L CB 1.198 43.317 42.059 0.100 0.000 1.237 28 L HN -0.072 nan 8.230 nan 0.000 0.442 29 S N 0.196 115.996 115.700 0.166 0.000 2.591 29 S HA 0.242 4.710 4.470 -0.003 0.000 0.235 29 S C 0.614 175.329 174.600 0.192 0.000 1.074 29 S CA 0.730 59.019 58.200 0.148 0.000 0.925 29 S CB 0.350 63.622 63.200 0.120 0.000 0.818 29 S HN 0.887 nan 8.310 nan 0.000 0.535 30 S N -0.415 115.444 115.700 0.264 0.000 2.755 30 S HA 0.665 5.133 4.470 -0.003 0.000 0.286 30 S C -1.782 173.095 174.600 0.461 0.000 1.207 30 S CA -0.513 57.872 58.200 0.309 0.000 0.892 30 S CB 0.623 63.898 63.200 0.124 0.000 1.240 30 S HN 0.871 nan 8.310 nan 0.000 0.525 31 W N -0.583 120.800 121.300 0.139 0.000 3.005 31 W HA 0.734 5.394 4.660 -0.001 0.000 0.343 31 W C -2.605 173.964 176.519 0.082 0.000 1.243 31 W CA -1.287 56.053 57.345 -0.008 0.000 1.186 31 W CB 0.186 29.480 29.460 -0.277 0.000 1.453 31 W HN 1.131 nan 8.180 nan 0.000 0.575 32 Y N -1.456 118.793 120.300 -0.085 0.000 2.521 32 Y HA 0.698 5.247 4.550 -0.001 0.000 0.332 32 Y C -3.009 172.905 175.900 0.022 0.000 1.121 32 Y CA -2.719 55.226 58.100 -0.258 0.000 1.037 32 Y CB 1.262 39.591 38.460 -0.217 0.000 1.330 32 Y HN 0.135 nan 8.280 nan 0.000 0.452 33 P HA 0.217 nan 4.420 nan 0.000 0.274 33 P C -0.330 177.019 177.300 0.081 0.000 1.246 33 P CA -0.086 63.084 63.100 0.117 0.000 0.795 33 P CB 1.663 33.460 31.700 0.161 0.000 1.006 34 T N -2.374 112.197 114.554 0.029 0.000 2.936 34 T HA 0.314 4.662 4.350 -0.003 0.000 0.282 34 T C 0.504 175.232 174.700 0.046 0.000 1.003 34 T CA -0.696 61.433 62.100 0.048 0.000 1.005 34 T CB 0.490 69.363 68.868 0.008 0.000 1.097 34 T HN 0.371 nan 8.240 nan 0.000 0.532 35 S N -0.155 115.570 115.700 0.041 0.000 2.566 35 S HA -0.002 4.466 4.470 -0.003 0.000 0.280 35 S C 1.318 175.930 174.600 0.020 0.000 1.343 35 S CA -0.236 57.979 58.200 0.025 0.000 1.036 35 S CB 0.103 63.312 63.200 0.014 0.000 0.866 35 S HN 0.771 nan 8.310 nan 0.000 0.526 36 Q N 2.352 122.161 119.800 0.016 0.000 2.311 36 Q HA 0.075 4.413 4.340 -0.003 0.000 0.203 36 Q C 1.564 177.571 176.000 0.012 0.000 0.954 36 Q CA 0.808 56.620 55.803 0.015 0.000 0.885 36 Q CB -0.172 28.573 28.738 0.013 0.000 0.963 36 Q HN 0.710 nan 8.270 nan 0.000 0.471 37 L N 0.088 121.317 121.223 0.009 0.000 2.610 37 L HA -0.003 4.335 4.340 -0.003 0.000 0.232 37 L C 0.877 177.752 176.870 0.008 0.000 1.149 37 L CA -0.418 54.427 54.840 0.008 0.000 0.872 37 L CB -0.227 41.835 42.059 0.006 0.000 0.992 37 L HN 0.202 nan 8.230 nan 0.000 0.447 38 c N -0.768 117.837 118.600 0.009 0.000 2.656 38 c HA 0.016 4.584 4.570 -0.003 0.000 0.391 38 c C 2.465 176.556 174.090 0.003 0.000 1.300 38 c CA 0.113 56.445 56.329 0.004 0.000 2.302 38 c CB 1.408 43.920 42.510 0.004 0.000 2.655 38 c HN 0.443 nan 8.230 nan 0.000 0.656 39 S N 1.068 116.764 115.700 -0.007 0.000 2.377 39 S HA -0.126 4.342 4.470 -0.003 0.000 0.224 39 S C 0.644 175.244 174.600 -0.001 0.000 1.042 39 S CA 1.573 59.768 58.200 -0.009 0.000 1.086 39 S CB -0.131 63.054 63.200 -0.026 0.000 0.995 39 S HN 0.769 nan 8.310 nan 0.000 0.428 40 K N 1.376 121.773 120.400 -0.006 0.000 2.267 40 K HA 0.479 4.798 4.320 -0.003 0.000 0.246 40 K C -2.742 173.900 176.600 0.070 0.000 0.954 40 K CA -2.351 53.958 56.287 0.036 0.000 0.824 40 K CB 1.539 34.054 32.500 0.024 0.000 1.167 40 K HN 0.250 nan 8.250 nan 0.000 0.431 41 P HA 0.178 nan 4.420 nan 0.000 0.271 41 P C -0.502 176.887 177.300 0.148 0.000 1.218 41 P CA -0.145 63.005 63.100 0.083 0.000 0.780 41 P CB 1.094 32.822 31.700 0.046 0.000 0.901 42 G N 0.219 109.066 108.800 0.079 0.000 2.547 42 G HA2 0.514 4.472 3.960 -0.003 0.000 0.291 42 G HA3 0.514 4.472 3.960 -0.003 0.000 0.291 42 G C -1.284 173.591 174.900 -0.040 0.000 1.471 42 G CA -0.538 44.615 45.100 0.089 0.000 0.798 42 G HN 0.550 nan 8.290 nan 0.000 0.504 43 V N -1.758 118.075 119.914 -0.133 0.000 3.001 43 V HA 0.880 4.998 4.120 -0.003 0.000 0.314 43 V C -0.463 175.390 176.094 -0.402 0.000 1.099 43 V CA -1.260 60.875 62.300 -0.274 0.000 0.989 43 V CB 1.871 33.440 31.823 -0.424 0.000 1.040 43 V HN 0.767 nan 8.190 nan 0.000 0.434 44 I N 2.535 122.754 120.570 -0.585 0.000 2.433 44 I HA 0.513 4.681 4.170 -0.003 0.000 0.292 44 I C -1.032 174.768 176.117 -0.528 0.000 1.001 44 I CA -0.243 60.714 61.300 -0.570 0.000 1.119 44 I CB 1.866 39.371 38.000 -0.825 0.000 1.289 44 I HN 0.558 nan 8.210 nan 0.000 0.438 45 F N 5.984 125.926 119.950 -0.014 0.000 2.421 45 F HA 0.478 5.003 4.527 -0.003 0.000 0.337 45 F C -0.049 175.820 175.800 0.116 0.000 1.105 45 F CA -0.604 57.455 58.000 0.099 0.000 1.049 45 F CB 1.377 40.435 39.000 0.098 0.000 1.139 45 F HN 0.160 nan 8.300 nan 0.000 0.479 46 L N 3.417 124.854 121.223 0.357 0.000 2.265 46 L HA 0.362 4.700 4.340 -0.003 0.000 0.289 46 L C 0.333 177.338 176.870 0.225 0.000 1.033 46 L CA -0.636 54.360 54.840 0.260 0.000 0.814 46 L CB 1.548 43.751 42.059 0.239 0.000 1.203 46 L HN 0.708 nan 8.230 nan 0.000 0.423 47 T N -0.714 113.943 114.554 0.172 0.000 2.849 47 T HA 0.197 4.545 4.350 -0.003 0.000 0.284 47 T C 0.988 175.750 174.700 0.103 0.000 1.004 47 T CA -0.650 61.527 62.100 0.128 0.000 1.021 47 T CB 1.141 70.068 68.868 0.098 0.000 1.013 47 T HN 0.540 nan 8.240 nan 0.000 0.527 48 K N 0.018 120.467 120.400 0.081 0.000 2.280 48 K HA -0.060 4.258 4.320 -0.003 0.000 0.202 48 K C 2.284 178.917 176.600 0.055 0.000 1.047 48 K CA 0.843 57.169 56.287 0.065 0.000 0.942 48 K CB -0.109 32.422 32.500 0.052 0.000 0.739 48 K HN 0.474 nan 8.250 nan 0.000 0.457 49 R N -0.066 120.467 120.500 0.055 0.000 2.275 49 R HA -0.031 4.307 4.340 -0.003 0.000 0.199 49 R C 0.844 177.175 176.300 0.051 0.000 0.989 49 R CA 1.043 57.170 56.100 0.046 0.000 1.016 49 R CB 0.227 30.553 30.300 0.042 0.000 0.918 49 R HN 0.322 nan 8.270 nan 0.000 0.473 50 G N -0.012 108.828 108.800 0.066 0.000 2.163 50 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.213 50 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.213 50 G C -0.504 174.444 174.900 0.080 0.000 0.991 50 G CA -0.051 45.091 45.100 0.070 0.000 0.653 50 G HN 0.225 nan 8.290 nan 0.000 0.518 51 R N 0.426 120.978 120.500 0.086 0.000 2.459 51 R HA 0.672 5.010 4.340 -0.003 0.000 0.281 51 R C 0.413 176.785 176.300 0.120 0.000 1.050 51 R CA -0.078 56.077 56.100 0.090 0.000 1.055 51 R CB 0.595 30.942 30.300 0.080 0.000 1.045 51 R HN 0.432 nan 8.270 nan 0.000 0.495 52 Q N 0.796 120.666 119.800 0.117 0.000 2.271 52 Q HA 0.507 4.845 4.340 -0.003 0.000 0.258 52 Q C -1.086 174.985 176.000 0.119 0.000 0.936 52 Q CA -0.641 55.240 55.803 0.131 0.000 0.909 52 Q CB 2.024 30.839 28.738 0.129 0.000 1.253 52 Q HN 0.254 nan 8.270 nan 0.000 0.440 53 V N 2.193 122.196 119.914 0.149 0.000 2.531 53 V HA 0.286 4.404 4.120 -0.003 0.000 0.301 53 V C -0.418 175.780 176.094 0.173 0.000 1.034 53 V CA -0.950 61.455 62.300 0.176 0.000 0.865 53 V CB 1.764 33.729 31.823 0.237 0.000 0.995 53 V HN 0.906 nan 8.190 nan 0.000 0.424 54 c N 4.458 123.142 118.600 0.139 0.000 2.527 54 c HA 0.805 5.373 4.570 -0.003 0.000 0.396 54 c C 0.776 175.020 174.090 0.257 0.000 1.289 54 c CA -0.009 56.398 56.329 0.131 0.000 2.047 54 c CB -0.132 42.427 42.510 0.081 0.000 2.568 54 c HN 1.051 nan 8.230 nan 0.000 0.573 55 A N 2.748 125.697 122.820 0.214 0.000 2.515 55 A HA 0.582 4.900 4.320 -0.003 0.000 0.298 55 A C -1.037 176.496 177.584 -0.084 0.000 1.059 55 A CA -0.362 51.760 52.037 0.141 0.000 0.698 55 A CB 0.904 19.986 19.000 0.136 0.000 1.289 55 A HN 0.750 nan 8.150 nan 0.000 0.404 56 D N 1.710 121.784 120.400 -0.542 0.000 2.344 56 D HA 0.079 4.717 4.640 -0.003 0.000 0.253 56 D C 1.236 177.223 176.300 -0.522 0.000 1.255 56 D CA -0.129 53.320 54.000 -0.918 0.000 0.894 56 D CB 0.931 40.993 40.800 -1.229 0.000 1.067 56 D HN 0.580 nan 8.370 nan 0.000 0.492 57 K N 1.548 121.738 120.400 -0.350 0.000 2.585 57 K HA -0.106 4.213 4.320 -0.003 0.000 0.194 57 K C 1.034 177.475 176.600 -0.266 0.000 1.037 57 K CA 0.764 56.872 56.287 -0.298 0.000 0.964 57 K CB -0.032 32.344 32.500 -0.207 0.000 0.787 57 K HN 0.227 nan 8.250 nan 0.000 0.488 58 S N -0.155 115.381 115.700 -0.275 0.000 2.478 58 S HA 0.070 4.538 4.470 -0.003 0.000 0.222 58 S C 0.340 174.817 174.600 -0.204 0.000 1.008 58 S CA -0.206 57.874 58.200 -0.200 0.000 0.928 58 S CB 0.046 63.149 63.200 -0.161 0.000 0.781 58 S HN 0.098 nan 8.310 nan 0.000 0.518 59 K N 2.699 122.924 120.400 -0.291 0.000 2.350 59 K HA 0.290 4.608 4.320 -0.003 0.000 0.279 59 K C 0.444 176.888 176.600 -0.260 0.000 1.027 59 K CA -0.096 56.036 56.287 -0.259 0.000 0.969 59 K CB 0.402 32.679 32.500 -0.372 0.000 0.954 59 K HN 0.006 nan 8.250 nan 0.000 0.474 60 D N 1.948 122.290 120.400 -0.096 0.000 2.117 60 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 60 D C 1.620 177.905 176.300 -0.026 0.000 0.987 60 D CA 1.048 55.017 54.000 -0.052 0.000 0.829 60 D CB -0.081 40.727 40.800 0.014 0.000 0.961 60 D HN 0.750 nan 8.370 nan 0.000 0.460 61 W N 1.912 123.168 121.300 -0.073 0.000 2.392 61 W HA -0.112 4.547 4.660 -0.003 0.000 0.279 61 W C 1.588 178.050 176.519 -0.095 0.000 1.225 61 W CA 1.355 58.650 57.345 -0.084 0.000 1.233 61 W CB -0.997 28.411 29.460 -0.087 0.000 1.122 61 W HN -0.032 nan 8.180 nan 0.000 0.561 62 V N 0.387 119.837 119.914 -0.774 0.000 2.649 62 V HA -0.023 4.095 4.120 -0.003 0.000 0.248 62 V C 2.341 178.227 176.094 -0.347 0.000 1.054 62 V CA 1.407 63.279 62.300 -0.715 0.000 1.073 62 V CB -0.679 30.619 31.823 -0.875 0.000 0.699 62 V HN 0.024 nan 8.190 nan 0.000 0.463 63 K N 0.455 120.674 120.400 -0.303 0.000 2.211 63 K HA -0.087 4.232 4.320 -0.003 0.000 0.203 63 K C 2.179 178.681 176.600 -0.164 0.000 1.050 63 K CA 1.459 57.606 56.287 -0.232 0.000 0.945 63 K CB -0.174 32.224 32.500 -0.171 0.000 0.732 63 K HN 0.338 nan 8.250 nan 0.000 0.451 64 K N 0.972 121.308 120.400 -0.106 0.000 2.062 64 K HA 0.040 4.358 4.320 -0.003 0.000 0.205 64 K C 0.925 177.491 176.600 -0.057 0.000 1.051 64 K CA 0.622 56.880 56.287 -0.049 0.000 0.941 64 K CB -0.139 32.364 32.500 0.006 0.000 0.719 64 K HN -0.016 nan 8.250 nan 0.000 0.440 68 Q N 0.571 120.407 119.800 0.060 0.000 2.167 68 Q HA 0.040 4.379 4.340 -0.003 0.000 0.202 68 Q C 0.330 176.413 176.000 0.138 0.000 0.970 68 Q CA 0.798 56.650 55.803 0.081 0.000 0.855 68 Q CB 0.283 29.051 28.738 0.050 0.000 0.911 68 Q HN 0.263 nan 8.270 nan 0.000 0.438 69 L N 2.054 123.402 121.223 0.209 0.000 2.379 69 L HA 0.359 4.697 4.340 -0.003 0.000 0.269 69 L C -2.062 175.082 176.870 0.456 0.000 1.084 69 L CA -2.193 52.844 54.840 0.329 0.000 0.802 69 L CB 0.737 43.063 42.059 0.445 0.000 1.175 69 L HN -0.020 nan 8.230 nan 0.000 0.448 70 P HA 0.223 nan 4.420 nan 0.000 0.281 70 P C -0.896 176.377 177.300 -0.044 0.000 1.264 70 P CA -0.443 62.756 63.100 0.165 0.000 0.824 70 P CB 1.637 33.386 31.700 0.082 0.000 1.092 71 V N 1.185 120.916 119.914 -0.304 0.000 2.649 71 V HA 0.128 4.246 4.120 -0.003 0.000 0.292 71 V C 0.966 176.857 176.094 -0.339 0.000 1.055 71 V CA -0.011 61.867 62.300 -0.703 0.000 1.023 71 V CB 0.569 31.956 31.823 -0.727 0.000 0.992 71 V HN 0.597 nan 8.190 nan 0.000 0.480 72 T N 3.939 118.322 114.554 -0.285 0.000 2.928 72 T HA 0.182 4.531 4.350 -0.003 0.000 0.305 72 T C 1.414 176.010 174.700 -0.173 0.000 1.035 72 T CA 0.332 62.344 62.100 -0.147 0.000 1.145 72 T CB 1.216 70.027 68.868 -0.095 0.000 0.963 72 T HN 0.927 nan 8.240 nan 0.000 0.545 73 A N 3.618 126.362 122.820 -0.126 0.000 1.892 73 A HA 0.042 4.360 4.320 -0.003 0.000 0.218 73 A C 1.817 179.316 177.584 -0.143 0.000 1.188 73 A CA 1.944 53.911 52.037 -0.115 0.000 0.631 73 A CB -0.962 17.989 19.000 -0.082 0.000 0.822 73 A HN 0.965 nan 8.150 nan 0.000 0.447 74 R N 0.000 120.394 120.500 -0.177 0.000 0.000 74 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 74 R CA 0.000 55.972 56.100 -0.213 0.000 0.000 74 R CB 0.000 30.163 30.300 -0.228 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000