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 1r2m_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.585 177.584 0.001 0.000 0.000 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.000 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.000 2 V N -2.544 117.358 119.914 -0.021 0.000 2.809 2 V HA 0.112 4.229 4.120 -0.005 0.000 0.256 2 V C 0.875 177.009 176.094 0.067 0.000 1.080 2 V CA 0.840 63.158 62.300 0.030 0.000 1.102 2 V CB -1.117 30.696 31.823 -0.016 0.000 0.705 2 V HN 0.628 nan 8.190 nan 0.000 0.475 3 c N 1.483 120.099 118.600 0.026 0.000 2.614 3 c HA 0.709 5.276 4.570 -0.005 0.000 0.320 3 c C -2.062 172.062 174.090 0.057 0.000 1.200 3 c CA -1.095 55.273 56.329 0.064 0.000 1.700 3 c CB 1.620 44.166 42.510 0.060 0.000 2.275 3 c HN 0.455 nan 8.230 nan 0.000 0.492 4 P HA 0.264 nan 4.420 nan 0.000 0.274 4 P C -0.155 177.182 177.300 0.061 0.000 1.256 4 P CA 0.145 63.288 63.100 0.071 0.000 0.795 4 P CB 0.258 32.016 31.700 0.096 0.000 1.038 5 T N -3.288 111.291 114.554 0.041 0.000 2.766 5 T HA 0.479 4.826 4.350 -0.005 0.000 0.295 5 T C 0.867 175.581 174.700 0.024 0.000 1.024 5 T CA 0.376 62.491 62.100 0.026 0.000 1.018 5 T CB -0.001 68.874 68.868 0.013 0.000 1.002 5 T HN 0.911 nan 8.240 nan 0.000 0.532 6 G N 0.637 109.438 108.800 0.002 0.000 2.488 6 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.237 6 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.237 6 G C 0.420 175.288 174.900 -0.054 0.000 1.209 6 G CA 0.167 45.252 45.100 -0.026 0.000 0.929 6 G HN 1.253 nan 8.290 nan 0.000 0.578 7 L N 0.045 121.185 121.223 -0.137 0.000 2.012 7 L HA 0.293 4.630 4.340 -0.005 0.000 0.210 7 L C 1.865 178.600 176.870 -0.225 0.000 1.073 7 L CA 2.359 57.028 54.840 -0.285 0.000 0.748 7 L CB -0.408 41.311 42.059 -0.567 0.000 0.891 7 L HN 0.448 nan 8.230 nan 0.000 0.431 8 F N -0.486 119.474 119.950 0.017 0.000 2.759 8 F HA 0.153 4.678 4.527 -0.003 0.000 0.322 8 F C 1.479 177.294 175.800 0.024 0.000 1.199 8 F CA -0.092 57.923 58.000 0.025 0.000 1.272 8 F CB -0.209 38.810 39.000 0.031 0.000 1.467 8 F HN 0.141 nan 8.300 nan 0.000 0.561 9 S N -1.606 114.187 115.700 0.156 0.000 2.535 9 S HA 0.125 4.592 4.470 -0.005 0.000 0.214 9 S C 0.344 174.982 174.600 0.062 0.000 0.980 9 S CA -0.324 57.928 58.200 0.087 0.000 0.907 9 S CB -0.063 63.161 63.200 0.040 0.000 0.790 9 S HN 0.258 nan 8.310 nan 0.000 0.510 10 N N 3.690 122.442 118.700 0.086 0.000 2.446 10 N HA 0.368 5.105 4.740 -0.005 0.000 0.265 10 N C -3.217 172.325 175.510 0.054 0.000 0.975 10 N CA -1.397 51.681 53.050 0.047 0.000 0.928 10 N CB 1.735 40.255 38.487 0.055 0.000 1.160 10 N HN 0.226 nan 8.380 nan 0.000 0.495 11 P HA 0.231 nan 4.420 nan 0.000 0.276 11 P C -0.500 176.856 177.300 0.093 0.000 1.243 11 P CA 0.015 63.076 63.100 -0.066 0.000 0.768 11 P CB 1.061 32.363 31.700 -0.664 0.000 0.856 12 L N 2.974 124.381 121.223 0.306 0.000 2.327 12 L HA 0.534 4.871 4.340 -0.005 0.000 0.258 12 L C -0.324 176.732 176.870 0.309 0.000 1.024 12 L CA -0.978 54.011 54.840 0.247 0.000 0.825 12 L CB 2.346 44.493 42.059 0.146 0.000 1.386 12 L HN 0.303 nan 8.230 nan 0.000 0.417 13 c N 0.965 119.689 118.600 0.207 0.000 2.264 13 c HA 0.624 5.191 4.570 -0.005 0.000 0.324 13 c C 0.055 174.174 174.090 0.049 0.000 1.267 13 c CA -0.781 55.616 56.329 0.113 0.000 1.618 13 c CB -0.069 42.504 42.510 0.104 0.000 2.278 13 c HN 0.698 nan 8.230 nan 0.000 0.499 14 c N 1.726 120.332 118.600 0.009 0.000 2.614 14 c HA 0.683 5.250 4.570 -0.005 0.000 0.320 14 c C 1.635 175.714 174.090 -0.018 0.000 1.200 14 c CA -0.439 55.891 56.329 0.002 0.000 1.700 14 c CB 1.204 43.715 42.510 0.001 0.000 2.275 14 c HN 1.041 nan 8.230 nan 0.000 0.492 15 A N 1.146 123.958 122.820 -0.013 0.000 1.873 15 A HA 0.167 4.484 4.320 -0.005 0.000 0.215 15 A C 1.032 178.601 177.584 -0.025 0.000 1.186 15 A CA 1.838 53.864 52.037 -0.019 0.000 0.616 15 A CB -0.251 18.742 19.000 -0.012 0.000 0.823 15 A HN 0.813 nan 8.150 nan 0.000 0.442 16 T N -0.995 113.547 114.554 -0.020 0.000 2.956 16 T HA 0.406 4.753 4.350 -0.005 0.000 0.312 16 T C -1.705 172.980 174.700 -0.025 0.000 1.151 16 T CA -0.686 61.399 62.100 -0.025 0.000 1.024 16 T CB 1.073 69.930 68.868 -0.019 0.000 1.140 16 T HN 0.230 nan 8.240 nan 0.000 0.473 17 N N 3.225 121.903 118.700 -0.036 0.000 2.439 17 N HA 0.364 5.101 4.740 -0.005 0.000 0.249 17 N C -0.819 174.674 175.510 -0.029 0.000 1.003 17 N CA -0.281 52.745 53.050 -0.039 0.000 0.942 17 N CB 0.806 39.258 38.487 -0.057 0.000 1.115 17 N HN 0.341 nan 8.380 nan 0.000 0.505 18 V N 5.947 125.849 119.914 -0.020 0.000 2.364 18 V HA 0.245 4.362 4.120 -0.005 0.000 0.272 18 V C 1.169 177.257 176.094 -0.011 0.000 1.036 18 V CA -0.665 61.628 62.300 -0.012 0.000 0.880 18 V CB 0.414 32.234 31.823 -0.004 0.000 0.991 18 V HN 0.757 nan 8.190 nan 0.000 0.460 19 L N 4.971 126.187 121.223 -0.012 0.000 3.737 19 L HA -0.249 4.088 4.340 -0.005 0.000 0.418 19 L C 0.649 177.513 176.870 -0.011 0.000 1.216 19 L CA 0.465 55.300 54.840 -0.008 0.000 0.915 19 L CB -1.516 40.542 42.059 -0.001 0.000 1.834 19 L HN 0.876 nan 8.230 nan 0.000 0.943 20 D N -2.041 118.345 120.400 -0.024 0.000 2.983 20 D HA -0.241 4.396 4.640 -0.005 0.000 0.225 20 D C 0.887 177.165 176.300 -0.036 0.000 1.174 20 D CA 1.555 55.532 54.000 -0.037 0.000 0.831 20 D CB -0.921 39.862 40.800 -0.029 0.000 1.104 20 D HN 0.600 nan 8.370 nan 0.000 0.421 21 L N -1.324 119.888 121.223 -0.018 0.000 2.688 21 L HA 0.199 4.536 4.340 -0.005 0.000 0.216 21 L C 0.427 177.310 176.870 0.023 0.000 1.036 21 L CA 0.122 54.970 54.840 0.014 0.000 0.906 21 L CB 0.671 42.752 42.059 0.035 0.000 1.501 21 L HN -0.092 nan 8.230 nan 0.000 0.489 22 I N 0.934 121.511 120.570 0.012 0.000 2.418 22 I HA 0.360 4.527 4.170 -0.005 0.000 0.287 22 I C 0.257 176.377 176.117 0.006 0.000 1.008 22 I CA -0.369 60.944 61.300 0.023 0.000 1.104 22 I CB 1.175 39.190 38.000 0.025 0.000 1.264 22 I HN -0.038 nan 8.210 nan 0.000 0.438 23 G N 5.998 114.805 108.800 0.012 0.000 2.355 23 G HA2 0.444 4.401 3.960 -0.005 0.000 0.276 23 G HA3 0.444 4.401 3.960 -0.005 0.000 0.276 23 G C -0.361 174.547 174.900 0.013 0.000 1.198 23 G CA -0.170 44.933 45.100 0.005 0.000 0.876 23 G HN 0.347 nan 8.290 nan 0.000 0.478 24 V N 3.597 123.514 119.914 0.005 0.000 2.427 24 V HA 0.269 4.386 4.120 -0.005 0.000 0.286 24 V C 0.338 176.436 176.094 0.006 0.000 1.034 24 V CA -0.238 62.066 62.300 0.006 0.000 0.893 24 V CB 1.388 33.212 31.823 0.002 0.000 0.982 24 V HN 0.967 nan 8.190 nan 0.000 0.452 25 D N 3.177 123.584 120.400 0.011 0.000 3.133 25 D HA -0.184 4.453 4.640 -0.005 0.000 0.239 25 D C -0.417 175.893 176.300 0.016 0.000 1.136 25 D CA 0.328 54.335 54.000 0.011 0.000 0.898 25 D CB -0.815 39.988 40.800 0.005 0.000 0.959 25 D HN 0.608 nan 8.370 nan 0.000 0.415 26 c N 3.025 121.640 118.600 0.025 0.000 2.350 26 c HA 0.688 5.255 4.570 -0.005 0.000 0.348 26 c C 0.787 174.902 174.090 0.041 0.000 1.260 26 c CA -0.562 55.789 56.329 0.037 0.000 1.966 26 c CB 1.076 43.614 42.510 0.047 0.000 2.380 26 c HN 0.324 nan 8.230 nan 0.000 0.535 27 K N 0.806 121.237 120.400 0.051 0.000 2.443 27 K HA 0.567 4.884 4.320 -0.005 0.000 0.251 27 K C -0.315 176.332 176.600 0.078 0.000 0.972 27 K CA -0.392 55.927 56.287 0.054 0.000 0.833 27 K CB 1.856 34.381 32.500 0.042 0.000 1.317 27 K HN 0.746 nan 8.250 nan 0.000 0.441 28 T N -0.318 114.279 114.554 0.072 0.000 2.918 28 T HA 0.267 4.614 4.350 -0.005 0.000 0.302 28 T C -2.329 172.446 174.700 0.125 0.000 1.045 28 T CA -1.494 60.655 62.100 0.082 0.000 1.114 28 T CB 0.384 69.282 68.868 0.051 0.000 0.965 28 T HN 0.163 nan 8.240 nan 0.000 0.540 29 P HA 0.169 nan 4.420 nan 0.000 0.269 29 P C 0.960 178.347 177.300 0.145 0.000 1.209 29 P CA -0.379 62.863 63.100 0.236 0.000 0.776 29 P CB 0.388 32.143 31.700 0.091 0.000 0.876 30 T N -0.911 113.803 114.554 0.267 0.000 3.122 30 T HA 0.315 4.661 4.350 -0.005 0.000 0.250 30 T C 0.724 175.409 174.700 -0.025 0.000 1.067 30 T CA -0.089 62.081 62.100 0.115 0.000 0.966 30 T CB -0.844 68.127 68.868 0.171 0.000 1.002 30 T HN 0.437 nan 8.240 nan 0.000 0.542 31 I N -2.279 118.150 120.570 -0.235 0.000 3.042 31 I HA 0.890 5.057 4.170 -0.005 0.000 0.310 31 I C -0.351 175.627 176.117 -0.231 0.000 1.117 31 I CA -2.136 59.020 61.300 -0.241 0.000 1.003 31 I CB 1.665 39.477 38.000 -0.314 0.000 1.228 31 I HN -0.064 nan 8.210 nan 0.000 0.443 32 A N 2.736 125.461 122.820 -0.159 0.000 2.477 32 A HA 0.526 4.843 4.320 -0.005 0.000 0.246 32 A C 0.039 177.520 177.584 -0.172 0.000 1.078 32 A CA -0.220 51.728 52.037 -0.148 0.000 0.770 32 A CB 0.188 19.128 19.000 -0.099 0.000 1.011 32 A HN 1.140 nan 8.150 nan 0.000 0.494 33 V N 0.886 120.684 119.914 -0.193 0.000 2.313 33 V HA 0.393 4.510 4.120 -0.005 0.000 0.278 33 V C -0.252 175.772 176.094 -0.116 0.000 1.017 33 V CA -0.554 61.647 62.300 -0.164 0.000 0.823 33 V CB 0.963 32.644 31.823 -0.236 0.000 1.010 33 V HN 0.741 nan 8.190 nan 0.000 0.443 34 D N 3.150 123.515 120.400 -0.058 0.000 2.234 34 D HA 0.063 4.700 4.640 -0.005 0.000 0.205 34 D C 1.222 177.515 176.300 -0.012 0.000 0.962 34 D CA 1.816 55.793 54.000 -0.038 0.000 0.855 34 D CB 0.459 41.245 40.800 -0.023 0.000 0.951 34 D HN 0.891 nan 8.370 nan 0.000 0.500 35 T N -4.869 109.696 114.554 0.019 0.000 2.865 35 T HA 0.536 4.883 4.350 -0.005 0.000 0.294 35 T C 1.337 176.103 174.700 0.109 0.000 1.119 35 T CA -0.407 61.722 62.100 0.048 0.000 1.007 35 T CB 1.593 70.485 68.868 0.041 0.000 1.225 35 T HN -0.108 nan 8.240 nan 0.000 0.515 36 G N 0.260 109.130 108.800 0.117 0.000 2.440 36 G HA2 0.004 3.961 3.960 -0.005 0.000 0.218 36 G HA3 0.004 3.961 3.960 -0.005 0.000 0.218 36 G C 1.646 176.624 174.900 0.130 0.000 1.154 36 G CA 1.018 46.214 45.100 0.160 0.000 0.767 36 G HN 1.193 nan 8.290 nan 0.000 0.552 37 A N 0.650 123.521 122.820 0.084 0.000 1.902 37 A HA 0.074 4.391 4.320 -0.005 0.000 0.217 37 A C 2.405 180.042 177.584 0.088 0.000 1.181 37 A CA 1.260 53.335 52.037 0.062 0.000 0.623 37 A CB -0.340 18.686 19.000 0.042 0.000 0.818 37 A HN 0.373 nan 8.150 nan 0.000 0.443 38 I N -1.628 119.005 120.570 0.104 0.000 2.226 38 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 38 I C 2.356 178.600 176.117 0.212 0.000 1.100 38 I CA 1.213 62.583 61.300 0.118 0.000 1.374 38 I CB -0.310 37.733 38.000 0.072 0.000 1.057 38 I HN 0.413 nan 8.210 nan 0.000 0.413 39 F N 1.927 121.898 119.950 0.035 0.000 2.102 39 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 39 F C 2.598 178.441 175.800 0.072 0.000 1.105 39 F CA 2.090 60.122 58.000 0.054 0.000 1.239 39 F CB -0.898 38.118 39.000 0.027 0.000 0.991 39 F HN 0.081 nan 8.300 nan 0.000 0.474 40 Q N 0.803 120.631 119.800 0.046 0.000 2.061 40 Q HA -0.121 4.216 4.340 -0.005 0.000 0.204 40 Q C 2.203 178.202 176.000 -0.001 0.000 0.984 40 Q CA 2.440 58.194 55.803 -0.082 0.000 0.846 40 Q CB -0.855 27.843 28.738 -0.067 0.000 0.902 40 Q HN 0.387 nan 8.270 nan 0.000 0.421 41 A N -0.691 122.165 122.820 0.060 0.000 1.933 41 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 41 A C 2.021 179.659 177.584 0.090 0.000 1.175 41 A CA 1.795 53.868 52.037 0.061 0.000 0.628 41 A CB -1.028 18.014 19.000 0.069 0.000 0.814 41 A HN 0.693 nan 8.150 nan 0.000 0.444 42 H N -0.646 118.462 119.070 0.063 0.000 2.293 42 H HA -0.145 4.408 4.556 -0.005 0.000 0.300 42 H C 2.052 177.415 175.328 0.059 0.000 1.082 42 H CA 2.248 58.341 56.048 0.075 0.000 1.308 42 H CB -0.640 29.195 29.762 0.122 0.000 1.375 42 H HN 0.420 nan 8.280 nan 0.000 0.495 43 c N 0.530 119.151 118.600 0.035 0.000 2.425 43 c HA 0.008 4.575 4.570 -0.005 0.000 0.277 43 c C 3.092 177.123 174.090 -0.098 0.000 1.280 43 c CA 0.945 57.236 56.329 -0.063 0.000 1.744 43 c CB -1.324 41.148 42.510 -0.062 0.000 1.989 43 c HN 0.777 nan 8.230 nan 0.000 0.491 44 A N 1.144 123.921 122.820 -0.072 0.000 1.969 44 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 44 A C 2.285 179.830 177.584 -0.065 0.000 1.169 44 A CA 2.081 54.080 52.037 -0.063 0.000 0.635 44 A CB -0.751 18.222 19.000 -0.045 0.000 0.810 44 A HN 0.706 nan 8.150 nan 0.000 0.445 45 S N -0.553 115.099 115.700 -0.080 0.000 2.447 45 S HA -0.059 4.408 4.470 -0.005 0.000 0.233 45 S C 1.334 175.872 174.600 -0.103 0.000 1.006 45 S CA 1.102 59.253 58.200 -0.081 0.000 0.957 45 S CB -0.121 63.035 63.200 -0.073 0.000 0.773 45 S HN 0.426 nan 8.310 nan 0.000 0.507 46 K N 0.913 121.228 120.400 -0.142 0.000 2.387 46 K HA 0.291 4.608 4.320 -0.005 0.000 0.198 46 K C 1.183 177.740 176.600 -0.072 0.000 1.022 46 K CA 0.511 56.728 56.287 -0.117 0.000 1.128 46 K CB -0.241 32.166 32.500 -0.154 0.000 0.853 46 K HN 0.563 nan 8.250 nan 0.000 0.523 47 G N 1.474 110.237 108.800 -0.063 0.000 2.176 47 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.252 47 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.252 47 G C -0.068 174.804 174.900 -0.046 0.000 1.024 47 G CA 0.559 45.631 45.100 -0.047 0.000 0.755 47 G HN 0.311 nan 8.290 nan 0.000 0.507 48 S N -1.179 114.487 115.700 -0.057 0.000 2.806 48 S HA 0.820 5.287 4.470 -0.005 0.000 0.306 48 S C -0.401 174.153 174.600 -0.076 0.000 1.167 48 S CA -0.952 57.215 58.200 -0.055 0.000 0.847 48 S CB 1.909 65.082 63.200 -0.044 0.000 1.216 48 S HN 0.440 nan 8.310 nan 0.000 0.532 49 K N 1.626 121.975 120.400 -0.086 0.000 2.422 49 K HA 0.501 4.818 4.320 -0.005 0.000 0.251 49 K C -3.022 173.457 176.600 -0.202 0.000 0.933 49 K CA -2.165 54.041 56.287 -0.136 0.000 0.798 49 K CB 1.910 34.345 32.500 -0.109 0.000 1.238 49 K HN 0.296 nan 8.250 nan 0.000 0.428 50 P HA 0.255 nan 4.420 nan 0.000 0.287 50 P C -0.966 176.065 177.300 -0.448 0.000 1.281 50 P CA -0.198 62.428 63.100 -0.789 0.000 0.781 50 P CB 0.759 31.499 31.700 -1.600 0.000 0.903 51 L N 3.092 124.236 121.223 -0.132 0.000 2.393 51 L HA 0.511 4.848 4.340 -0.005 0.000 0.260 51 L C -0.344 176.636 176.870 0.184 0.000 1.002 51 L CA -0.943 53.892 54.840 -0.009 0.000 0.818 51 L CB 2.430 44.468 42.059 -0.035 0.000 1.369 51 L HN 0.304 nan 8.230 nan 0.000 0.412 52 c N 1.148 119.800 118.600 0.087 0.000 2.273 52 c HA 0.659 5.226 4.570 -0.005 0.000 0.328 52 c C 0.197 174.353 174.090 0.110 0.000 1.275 52 c CA -0.646 55.760 56.329 0.128 0.000 1.704 52 c CB -0.138 42.440 42.510 0.114 0.000 2.326 52 c HN 0.743 nan 8.230 nan 0.000 0.517 53 c N 1.669 120.395 118.600 0.209 0.000 2.913 53 c HA 0.511 5.078 4.570 -0.005 0.000 0.322 53 c C 1.648 175.905 174.090 0.278 0.000 1.292 53 c CA -0.625 55.867 56.329 0.272 0.000 1.649 53 c CB 1.462 44.066 42.510 0.158 0.000 2.139 53 c HN 0.787 nan 8.230 nan 0.000 0.475 54 V N -0.968 119.087 119.914 0.235 0.000 3.217 54 V HA 0.358 4.475 4.120 -0.005 0.000 0.264 54 V C 0.607 176.737 176.094 0.060 0.000 1.135 54 V CA 1.412 63.772 62.300 0.101 0.000 1.142 54 V CB -1.113 30.733 31.823 0.038 0.000 0.754 54 V HN 1.023 nan 8.190 nan 0.000 0.484 55 A N 0.932 123.795 122.820 0.072 0.000 2.475 55 A HA 0.842 5.159 4.320 -0.005 0.000 0.301 55 A C -2.768 174.846 177.584 0.049 0.000 1.059 55 A CA -1.428 50.637 52.037 0.047 0.000 0.710 55 A CB 1.639 20.662 19.000 0.039 0.000 1.288 55 A HN 0.113 nan 8.150 nan 0.000 0.408 56 P HA 0.249 nan 4.420 nan 0.000 0.254 56 P C -0.398 176.918 177.300 0.027 0.000 1.620 56 P CA 0.191 63.308 63.100 0.029 0.000 1.050 56 P CB 0.272 31.980 31.700 0.014 0.000 1.539 57 V N -0.061 119.872 119.914 0.032 0.000 3.001 57 V HA 0.755 4.872 4.120 -0.005 0.000 0.314 57 V C -0.431 175.684 176.094 0.035 0.000 1.099 57 V CA -1.300 61.017 62.300 0.029 0.000 0.989 57 V CB 2.197 34.034 31.823 0.023 0.000 1.040 57 V HN 0.178 nan 8.190 nan 0.000 0.434 58 A N 3.507 126.347 122.820 0.032 0.000 2.498 58 A HA 0.473 4.790 4.320 -0.005 0.000 0.239 58 A C -0.118 177.484 177.584 0.029 0.000 1.068 58 A CA 0.443 52.500 52.037 0.033 0.000 0.766 58 A CB 0.004 19.021 19.000 0.028 0.000 1.003 58 A HN 0.927 nan 8.150 nan 0.000 0.497 59 D N 0.667 121.086 120.400 0.031 0.000 2.886 59 D HA 0.135 4.772 4.640 -0.005 0.000 0.216 59 D C 0.011 176.326 176.300 0.025 0.000 1.256 59 D CA -0.473 53.544 54.000 0.028 0.000 0.844 59 D CB 1.352 42.172 40.800 0.033 0.000 1.669 59 D HN 0.396 nan 8.370 nan 0.000 0.513 60 Q N 0.483 120.295 119.800 0.020 0.000 2.369 60 Q HA 0.137 4.474 4.340 -0.005 0.000 0.206 60 Q C -0.049 175.962 176.000 0.018 0.000 0.963 60 Q CA 0.665 56.478 55.803 0.017 0.000 0.894 60 Q CB 0.378 29.124 28.738 0.013 0.000 0.965 60 Q HN 0.463 nan 8.270 nan 0.000 0.475 61 A N 0.270 123.104 122.820 0.023 0.000 2.550 61 A HA 0.585 4.902 4.320 -0.005 0.000 0.282 61 A C -1.264 176.341 177.584 0.035 0.000 1.071 61 A CA -0.512 51.540 52.037 0.025 0.000 0.838 61 A CB 0.640 19.652 19.000 0.021 0.000 1.361 61 A HN 0.152 nan 8.150 nan 0.000 0.408 62 L N 2.145 123.395 121.223 0.045 0.000 2.381 62 L HA 0.527 4.864 4.340 -0.005 0.000 0.268 62 L C -0.579 176.344 176.870 0.088 0.000 0.997 62 L CA -1.225 53.654 54.840 0.064 0.000 0.818 62 L CB 2.065 44.166 42.059 0.071 0.000 1.310 62 L HN 0.725 nan 8.230 nan 0.000 0.416 63 L N 2.660 123.956 121.223 0.122 0.000 2.462 63 L HA 0.252 4.589 4.340 -0.005 0.000 0.272 63 L C -0.654 176.418 176.870 0.336 0.000 1.166 63 L CA 0.677 55.640 54.840 0.205 0.000 0.880 63 L CB 0.077 42.253 42.059 0.195 0.000 1.142 63 L HN 0.621 nan 8.230 nan 0.000 0.473 64 c N 3.645 122.368 118.600 0.206 0.000 3.285 64 c HA 0.656 5.223 4.570 -0.005 0.000 0.320 64 c C -0.529 173.157 174.090 -0.672 0.000 1.411 64 c CA -0.849 55.419 56.329 -0.101 0.000 1.429 64 c CB 2.039 44.513 42.510 -0.060 0.000 1.812 64 c HN 0.821 nan 8.230 nan 0.000 0.454 65 Q N 0.926 120.197 119.800 -0.882 0.000 2.345 65 Q HA 0.431 4.768 4.340 -0.005 0.000 0.275 65 Q C -1.203 174.584 176.000 -0.355 0.000 1.063 65 Q CA -0.475 54.865 55.803 -0.771 0.000 0.819 65 Q CB 1.535 29.534 28.738 -1.232 0.000 1.356 65 Q HN 0.783 nan 8.270 nan 0.000 0.418 66 K N 1.103 121.369 120.400 -0.225 0.000 2.436 66 K HA 0.448 4.765 4.320 -0.005 0.000 0.275 66 K C -0.475 176.065 176.600 -0.101 0.000 0.999 66 K CA -0.057 56.145 56.287 -0.143 0.000 0.980 66 K CB 0.615 33.048 32.500 -0.112 0.000 0.919 66 K HN 0.469 nan 8.250 nan 0.000 0.484 67 A N 4.617 127.395 122.820 -0.070 0.000 2.409 67 A HA 0.276 4.593 4.320 -0.005 0.000 0.262 67 A C 0.523 178.109 177.584 0.003 0.000 1.113 67 A CA -0.978 51.071 52.037 0.019 0.000 0.790 67 A CB -0.295 18.758 19.000 0.087 0.000 1.046 67 A HN 0.859 nan 8.150 nan 0.000 0.496 68 I N 0.294 120.882 120.570 0.031 0.000 2.754 68 I HA 0.502 4.669 4.170 -0.005 0.000 0.285 68 I C 1.040 177.175 176.117 0.029 0.000 1.166 68 I CA 0.595 61.907 61.300 0.021 0.000 1.417 68 I CB 0.395 38.411 38.000 0.027 0.000 1.382 68 I HN 1.229 nan 8.210 nan 0.000 0.588 69 G N 3.027 111.835 108.800 0.013 0.000 2.160 69 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.251 69 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.251 69 G C 0.137 175.039 174.900 0.004 0.000 1.008 69 G CA 0.449 45.558 45.100 0.015 0.000 0.724 69 G HN 1.327 nan 8.290 nan 0.000 0.514 70 T N 0.000 114.540 114.554 -0.023 0.000 3.816 70 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 70 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 70 T CB 0.000 68.791 68.868 -0.128 0.000 0.612 70 T HN 0.000 nan 8.240 nan 0.000 0.658