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 1rh7_1_F DATA FIRST_RESID 2 DATA SEQUENCE CSFESLVDQR IKEALSRQEP KTIScTSVTS SGRLAScPAG MVVTGcAcGY DATA SEQUENCE GcGSWDIRNG NTcHcQcSVM DWASARccRM A 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.003 174.990 0.021 0.000 1.270 2 C CA 0.000 59.019 59.018 0.001 0.000 1.963 2 C CB 0.000 27.741 27.740 0.001 0.000 2.134 3 S N -1.475 114.236 115.700 0.018 0.000 2.735 3 S HA 0.391 4.861 4.470 0.000 0.000 0.276 3 S C -0.442 174.202 174.600 0.074 0.000 0.957 3 S CA -0.349 57.902 58.200 0.085 0.000 0.933 3 S CB -0.580 62.685 63.200 0.108 0.000 1.182 3 S HN 0.086 nan 8.310 nan 0.000 0.459 4 F N 1.980 121.930 119.950 0.001 0.000 2.161 4 F HA 0.032 4.559 4.527 0.000 0.000 0.300 4 F C 2.904 178.704 175.800 0.001 0.000 1.089 4 F CA 2.354 60.355 58.000 0.001 0.000 1.282 4 F CB -0.988 38.012 39.000 0.001 0.000 1.010 4 F HN 0.922 nan 8.300 nan 0.000 0.485 5 E N 0.027 120.350 120.200 0.204 0.000 2.172 5 E HA -0.351 3.999 4.350 0.000 0.000 0.213 5 E C 2.049 178.690 176.600 0.069 0.000 1.051 5 E CA 2.322 58.786 56.400 0.106 0.000 0.860 5 E CB -1.551 28.196 29.700 0.077 0.000 0.755 5 E HN 0.554 nan 8.360 nan 0.000 0.462 6 S N -1.482 114.247 115.700 0.049 0.000 2.554 6 S HA 0.619 5.089 4.470 0.000 0.000 0.226 6 S C 2.078 176.683 174.600 0.008 0.000 0.980 6 S CA 1.010 59.224 58.200 0.023 0.000 0.939 6 S CB -0.260 62.948 63.200 0.013 0.000 0.832 6 S HN 1.218 nan 8.310 nan 0.000 0.486 7 L N 0.645 121.871 121.223 0.005 0.000 2.121 7 L HA 0.234 4.574 4.340 0.000 0.000 0.200 7 L C 2.790 179.667 176.870 0.011 0.000 1.077 7 L CA 1.676 56.510 54.840 -0.011 0.000 0.766 7 L CB -1.872 40.157 42.059 -0.050 0.000 0.931 7 L HN 0.686 nan 8.230 nan 0.000 0.452 8 V N -0.241 119.695 119.914 0.037 0.000 2.282 8 V HA -0.288 3.832 4.120 0.000 0.000 0.249 8 V C 2.428 178.539 176.094 0.028 0.000 1.057 8 V CA 2.984 65.308 62.300 0.041 0.000 1.032 8 V CB -2.316 29.544 31.823 0.061 0.000 0.645 8 V HN 0.730 nan 8.190 nan 0.000 0.447 9 D N -0.287 120.131 120.400 0.029 0.000 2.088 9 D HA -0.199 4.441 4.640 0.000 0.000 0.191 9 D C 2.376 178.684 176.300 0.013 0.000 0.992 9 D CA 3.585 57.597 54.000 0.021 0.000 0.831 9 D CB -0.988 39.825 40.800 0.022 0.000 0.973 9 D HN 0.802 nan 8.370 nan 0.000 0.447 10 Q N -0.615 119.191 119.800 0.009 0.000 2.020 10 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 10 Q C 2.568 178.569 176.000 0.003 0.000 0.982 10 Q CA 2.141 57.946 55.803 0.004 0.000 0.838 10 Q CB -0.967 27.771 28.738 -0.001 0.000 0.899 10 Q HN 0.532 nan 8.270 nan 0.000 0.423 11 R N -0.213 120.289 120.500 0.002 0.000 2.127 11 R HA -0.036 4.304 4.340 0.000 0.000 0.238 11 R C 2.418 178.721 176.300 0.005 0.000 1.134 11 R CA 1.339 57.440 56.100 0.002 0.000 0.975 11 R CB -0.962 29.338 30.300 0.001 0.000 0.865 11 R HN 0.730 nan 8.270 nan 0.000 0.447 12 I N 1.003 121.578 120.570 0.009 0.000 2.110 12 I HA -0.171 3.999 4.170 0.000 0.000 0.236 12 I C 3.011 179.132 176.117 0.007 0.000 1.068 12 I CA 2.216 63.522 61.300 0.009 0.000 1.333 12 I CB -1.700 36.307 38.000 0.012 0.000 1.054 12 I HN 0.377 nan 8.210 nan 0.000 0.402 13 K N 0.939 121.344 120.400 0.007 0.000 2.052 13 K HA -0.297 4.023 4.320 0.000 0.000 0.215 13 K C 2.203 178.806 176.600 0.004 0.000 1.053 13 K CA 2.613 58.904 56.287 0.006 0.000 0.934 13 K CB -1.836 30.667 32.500 0.005 0.000 0.717 13 K HN 0.584 nan 8.250 nan 0.000 0.450 14 E N 0.103 120.305 120.200 0.003 0.000 2.204 14 E HA 0.279 4.629 4.350 0.000 0.000 0.194 14 E C 2.469 179.070 176.600 0.002 0.000 0.989 14 E CA 1.573 57.974 56.400 0.002 0.000 0.824 14 E CB -0.810 28.890 29.700 0.000 0.000 0.756 14 E HN 0.923 nan 8.360 nan 0.000 0.477 15 A N 0.070 122.892 122.820 0.003 0.000 1.898 15 A HA 0.172 4.492 4.320 0.000 0.000 0.216 15 A C 1.916 179.503 177.584 0.004 0.000 1.181 15 A CA 1.252 53.291 52.037 0.004 0.000 0.620 15 A CB -0.108 18.895 19.000 0.005 0.000 0.819 15 A HN 0.422 nan 8.150 nan 0.000 0.442 16 L N 0.565 121.790 121.223 0.005 0.000 2.798 16 L HA 0.136 4.476 4.340 0.000 0.000 0.254 16 L C 1.151 178.023 176.870 0.004 0.000 1.176 16 L CA 0.987 55.830 54.840 0.005 0.000 0.991 16 L CB -0.642 41.420 42.059 0.005 0.000 1.225 16 L HN 0.333 nan 8.230 nan 0.000 0.420 17 S N -2.141 113.561 115.700 0.003 0.000 3.084 17 S HA 0.091 4.562 4.470 0.000 0.000 0.262 17 S C 2.162 176.763 174.600 0.002 0.000 1.081 17 S CA 0.254 58.456 58.200 0.003 0.000 0.855 17 S CB 0.165 63.367 63.200 0.002 0.000 0.857 17 S HN 0.360 nan 8.310 nan 0.000 0.449 18 R N 2.317 122.818 120.500 0.002 0.000 2.261 18 R HA -0.047 4.293 4.340 0.000 0.000 0.236 18 R C 1.019 177.320 176.300 0.002 0.000 1.141 18 R CA 1.557 57.658 56.100 0.002 0.000 1.001 18 R CB -1.625 28.676 30.300 0.001 0.000 0.866 18 R HN 0.813 nan 8.270 nan 0.000 0.468 19 Q N 0.240 120.042 119.800 0.002 0.000 2.296 19 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 19 Q C -0.283 175.718 176.000 0.002 0.000 1.026 19 Q CA 0.280 56.085 55.803 0.003 0.000 0.912 19 Q CB 0.687 29.427 28.738 0.003 0.000 1.198 19 Q HN 0.519 nan 8.270 nan 0.000 0.407 20 E N 4.081 124.282 120.200 0.002 0.000 2.289 20 E HA 0.308 4.658 4.350 0.000 0.000 0.278 20 E C -2.247 174.354 176.600 0.003 0.000 1.032 20 E CA -1.948 54.453 56.400 0.002 0.000 0.854 20 E CB -0.232 29.469 29.700 0.002 0.000 1.046 20 E HN 0.690 nan 8.360 nan 0.000 0.409 21 P HA 0.283 nan 4.420 nan 0.000 0.274 21 P C -0.516 176.786 177.300 0.003 0.000 1.237 21 P CA -0.666 62.436 63.100 0.003 0.000 0.793 21 P CB 0.660 32.362 31.700 0.003 0.000 0.977 22 K N 0.337 120.739 120.400 0.004 0.000 2.168 22 K HA 0.452 4.772 4.320 0.000 0.000 0.258 22 K C 0.484 177.086 176.600 0.004 0.000 1.010 22 K CA 0.034 56.324 56.287 0.004 0.000 0.929 22 K CB 0.626 33.129 32.500 0.004 0.000 0.998 22 K HN 0.702 nan 8.250 nan 0.000 0.479 23 T N -1.222 113.335 114.554 0.004 0.000 2.900 23 T HA 0.536 4.886 4.350 0.000 0.000 0.303 23 T C -0.197 174.505 174.700 0.004 0.000 1.142 23 T CA -0.874 61.228 62.100 0.004 0.000 1.007 23 T CB 0.694 69.564 68.868 0.003 0.000 1.156 23 T HN 0.360 nan 8.240 nan 0.000 0.490 24 I N 3.042 123.615 120.570 0.005 0.000 2.575 24 I HA 0.480 4.650 4.170 0.000 0.000 0.285 24 I C 0.595 176.714 176.117 0.003 0.000 1.085 24 I CA -0.226 61.077 61.300 0.005 0.000 1.403 24 I CB 1.350 39.354 38.000 0.007 0.000 1.409 24 I HN 0.689 nan 8.210 nan 0.000 0.557 25 S N 5.543 121.244 115.700 0.002 0.000 2.575 25 S HA 0.668 5.138 4.470 0.000 0.000 0.278 25 S C -0.883 173.716 174.600 -0.001 0.000 1.139 25 S CA -0.543 57.657 58.200 0.000 0.000 0.954 25 S CB 1.070 64.270 63.200 -0.001 0.000 1.054 25 S HN 0.725 nan 8.310 nan 0.000 0.483 26 c N 1.785 120.383 118.600 -0.003 0.000 2.973 26 c HA 1.025 5.595 4.570 0.000 0.000 0.329 26 c C 0.141 174.225 174.090 -0.009 0.000 1.327 26 c CA -0.444 55.882 56.329 -0.005 0.000 1.632 26 c CB 1.528 44.036 42.510 -0.004 0.000 2.098 26 c HN 0.998 nan 8.230 nan 0.000 0.469 27 T N -0.050 114.497 114.554 -0.012 0.000 2.893 27 T HA 0.495 4.845 4.350 0.000 0.000 0.337 27 T C -1.299 173.388 174.700 -0.021 0.000 1.587 27 T CA -0.119 61.971 62.100 -0.016 0.000 1.066 27 T CB 1.312 70.171 68.868 -0.014 0.000 1.414 27 T HN 0.710 nan 8.240 nan 0.000 0.488 28 S N 1.119 116.804 115.700 -0.025 0.000 2.651 28 S HA 0.876 5.346 4.470 0.000 0.000 0.291 28 S C -0.904 173.679 174.600 -0.029 0.000 1.141 28 S CA -0.627 57.555 58.200 -0.030 0.000 1.027 28 S CB 1.534 64.713 63.200 -0.036 0.000 1.043 28 S HN 0.697 nan 8.310 nan 0.000 0.530 29 V N 1.748 121.647 119.914 -0.025 0.000 2.668 29 V HA 0.647 4.767 4.120 0.000 0.000 0.304 29 V C -0.244 175.849 176.094 -0.001 0.000 1.071 29 V CA -0.808 61.482 62.300 -0.017 0.000 0.894 29 V CB 1.748 33.565 31.823 -0.010 0.000 1.008 29 V HN 0.971 nan 8.190 nan 0.000 0.425 30 T N 1.241 115.792 114.554 -0.005 0.000 2.876 30 T HA 0.799 5.149 4.350 0.000 0.000 0.289 30 T C -0.427 174.301 174.700 0.046 0.000 1.014 30 T CA -0.403 61.718 62.100 0.035 0.000 0.986 30 T CB 1.958 70.800 68.868 -0.044 0.000 1.021 30 T HN 0.618 nan 8.240 nan 0.000 0.458 31 S N 2.076 117.839 115.700 0.105 0.000 2.638 31 S HA 0.689 5.159 4.470 0.000 0.000 0.302 31 S C -0.101 174.595 174.600 0.159 0.000 1.096 31 S CA -0.941 57.316 58.200 0.096 0.000 0.953 31 S CB 1.727 64.975 63.200 0.081 0.000 1.107 31 S HN 0.884 nan 8.310 nan 0.000 0.503 32 S N 1.002 116.778 115.700 0.127 0.000 2.579 32 S HA 0.652 5.122 4.470 0.000 0.000 0.275 32 S C 0.930 175.612 174.600 0.137 0.000 1.345 32 S CA 0.460 58.753 58.200 0.156 0.000 1.031 32 S CB 0.336 63.599 63.200 0.106 0.000 0.892 32 S HN 1.334 nan 8.310 nan 0.000 0.529 33 G N 1.904 110.788 108.800 0.140 0.000 2.466 33 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 33 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 33 G C -0.071 174.886 174.900 0.095 0.000 1.237 33 G CA -0.048 45.113 45.100 0.102 0.000 0.954 33 G HN 0.871 nan 8.290 nan 0.000 0.580 34 R N -0.708 119.848 120.500 0.093 0.000 2.600 34 R HA 0.601 4.941 4.340 0.000 0.000 0.392 34 R C -0.004 176.384 176.300 0.147 0.000 1.032 34 R CA -0.260 55.899 56.100 0.099 0.000 1.139 34 R CB 0.142 30.515 30.300 0.121 0.000 1.400 34 R HN 0.431 nan 8.270 nan 0.000 0.566 35 L N 1.419 122.710 121.223 0.115 0.000 2.406 35 L HA 0.784 5.124 4.340 0.000 0.000 0.272 35 L C -0.899 176.015 176.870 0.073 0.000 0.980 35 L CA -1.127 53.773 54.840 0.100 0.000 0.831 35 L CB 2.148 44.250 42.059 0.072 0.000 1.253 35 L HN 0.165 nan 8.230 nan 0.000 0.406 36 A N 2.212 125.066 122.820 0.056 0.000 2.356 36 A HA 0.842 5.162 4.320 0.000 0.000 0.310 36 A C -0.681 176.914 177.584 0.018 0.000 1.075 36 A CA -0.402 51.659 52.037 0.039 0.000 0.746 36 A CB 1.772 20.797 19.000 0.042 0.000 1.221 36 A HN 0.559 nan 8.150 nan 0.000 0.443 37 S N 0.249 115.958 115.700 0.015 0.000 2.537 37 S HA 0.538 5.008 4.470 0.000 0.000 0.301 37 S C -0.258 174.343 174.600 0.001 0.000 1.092 37 S CA -0.391 57.815 58.200 0.008 0.000 1.048 37 S CB 1.137 64.345 63.200 0.012 0.000 1.053 37 S HN 0.827 nan 8.310 nan 0.000 0.501 38 c N 3.296 121.895 118.600 -0.002 0.000 2.466 38 c HA 0.486 5.056 4.570 0.000 0.000 0.379 38 c C -1.955 172.135 174.090 -0.000 0.000 1.251 38 c CA -1.309 55.017 56.329 -0.004 0.000 2.263 38 c CB -0.057 42.450 42.510 -0.005 0.000 2.511 38 c HN 0.643 nan 8.230 nan 0.000 0.573 39 P HA 0.155 nan 4.420 nan 0.000 0.266 39 P C -0.532 176.769 177.300 0.002 0.000 1.193 39 P CA 0.328 63.428 63.100 0.000 0.000 0.770 39 P CB 0.348 32.047 31.700 -0.002 0.000 0.836 40 A N 2.299 125.121 122.820 0.003 0.000 2.477 40 A HA 0.456 4.776 4.320 0.000 0.000 0.246 40 A C 1.427 179.013 177.584 0.004 0.000 1.078 40 A CA 0.610 52.650 52.037 0.004 0.000 0.770 40 A CB -1.043 17.959 19.000 0.004 0.000 1.011 40 A HN 0.893 nan 8.150 nan 0.000 0.494 41 G N 0.825 109.628 108.800 0.005 0.000 2.157 41 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 41 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 41 G C 0.125 175.028 174.900 0.005 0.000 0.982 41 G CA 0.513 45.616 45.100 0.005 0.000 0.650 41 G HN 0.823 nan 8.290 nan 0.000 0.527 42 M N -0.495 119.108 119.600 0.005 0.000 2.852 42 M HA 0.790 5.270 4.480 0.000 0.000 0.301 42 M C -0.181 176.123 176.300 0.007 0.000 1.229 42 M CA -1.131 54.172 55.300 0.004 0.000 0.832 42 M CB 1.984 34.585 32.600 0.001 0.000 1.726 42 M HN -0.066 nan 8.290 nan 0.000 0.497 43 V N 1.192 121.110 119.914 0.008 0.000 2.680 43 V HA 0.386 4.506 4.120 0.000 0.000 0.309 43 V C -0.347 175.752 176.094 0.009 0.000 1.052 43 V CA -0.924 61.384 62.300 0.013 0.000 0.908 43 V CB 2.131 33.965 31.823 0.017 0.000 1.001 43 V HN 0.616 nan 8.190 nan 0.000 0.431 44 V N 3.363 123.284 119.914 0.013 0.000 2.488 44 V HA 0.198 4.318 4.120 0.000 0.000 0.277 44 V C 1.055 177.159 176.094 0.016 0.000 1.046 44 V CA 0.417 62.716 62.300 -0.001 0.000 0.986 44 V CB 0.939 32.761 31.823 -0.002 0.000 0.989 44 V HN 1.057 nan 8.190 nan 0.000 0.475 45 T N 2.773 117.325 114.554 -0.003 0.000 2.971 45 T HA 0.449 4.799 4.350 0.000 0.000 0.252 45 T C 0.459 175.180 174.700 0.035 0.000 1.022 45 T CA 0.749 62.865 62.100 0.026 0.000 0.980 45 T CB 0.264 69.141 68.868 0.016 0.000 1.044 45 T HN 1.005 nan 8.240 nan 0.000 0.501 46 G N -0.548 108.207 108.800 -0.075 0.000 2.489 46 G HA2 0.470 4.430 3.960 0.000 0.000 0.291 46 G HA3 0.470 4.430 3.960 0.000 0.000 0.291 46 G C -1.553 173.013 174.900 -0.558 0.000 1.487 46 G CA -0.532 44.450 45.100 -0.196 0.000 0.795 46 G HN 0.269 nan 8.290 nan 0.000 0.513 47 c N -0.273 117.647 118.600 -1.133 0.000 2.779 47 c HA 1.011 5.581 4.570 0.000 0.000 0.314 47 c C 0.513 174.199 174.090 -0.673 0.000 1.231 47 c CA -0.076 55.601 56.329 -1.086 0.000 1.652 47 c CB 1.145 42.602 42.510 -1.757 0.000 2.198 47 c HN 1.390 nan 8.230 nan 0.000 0.483 48 A N 0.505 123.135 122.820 -0.317 0.000 2.454 48 A HA 0.909 5.229 4.320 0.000 0.000 0.302 48 A C -1.030 176.490 177.584 -0.107 0.000 1.079 48 A CA -0.297 51.692 52.037 -0.079 0.000 0.731 48 A CB 0.965 20.041 19.000 0.126 0.000 1.299 48 A HN 0.973 nan 8.150 nan 0.000 0.413 49 c N 0.234 118.693 118.600 -0.235 0.000 2.898 49 c HA 0.815 5.385 4.570 0.000 0.000 0.304 49 c C 1.136 174.633 174.090 -0.988 0.000 1.237 49 c CA -0.369 55.611 56.329 -0.581 0.000 1.529 49 c CB 1.453 43.807 42.510 -0.260 0.000 2.021 49 c HN 1.277 nan 8.230 nan 0.000 0.474 50 G N -0.373 107.492 108.800 -1.558 0.000 2.684 50 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 50 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 50 G C -0.384 174.353 174.900 -0.271 0.000 1.219 50 G CA 0.229 44.649 45.100 -1.132 0.000 0.901 50 G HN 0.982 nan 8.290 nan 0.000 0.548 51 Y N -1.250 118.916 120.300 -0.223 0.000 3.721 51 Y HA -0.251 4.299 4.550 0.000 0.000 0.218 51 Y C 1.975 177.828 175.900 -0.080 0.000 1.188 51 Y CA 1.596 59.634 58.100 -0.103 0.000 1.607 51 Y CB -1.443 36.955 38.460 -0.104 0.000 1.496 51 Y HN 1.730 nan 8.280 nan 0.000 0.626 52 G N -0.950 107.860 108.800 0.016 0.000 2.258 52 G HA2 -0.369 3.591 3.960 0.000 0.000 0.274 52 G HA3 -0.369 3.591 3.960 0.000 0.000 0.274 52 G C 0.317 175.230 174.900 0.022 0.000 1.021 52 G CA 0.004 45.121 45.100 0.028 0.000 0.798 52 G HN 0.859 nan 8.290 nan 0.000 0.507 53 c N 1.080 119.674 118.600 -0.010 0.000 2.442 53 c HA 0.599 5.169 4.570 0.000 0.000 0.362 53 c C 1.941 176.070 174.090 0.065 0.000 1.242 53 c CA 0.463 56.793 56.329 0.003 0.000 1.741 53 c CB -0.352 42.137 42.510 -0.036 0.000 2.378 53 c HN 0.804 nan 8.230 nan 0.000 0.549 54 G N 3.982 112.822 108.800 0.068 0.000 2.985 54 G HA2 0.111 4.071 3.960 0.000 0.000 0.209 54 G HA3 0.111 4.071 3.960 0.000 0.000 0.209 54 G C 0.503 175.418 174.900 0.025 0.000 1.165 54 G CA 0.148 45.314 45.100 0.111 0.000 0.776 54 G HN 0.676 nan 8.290 nan 0.000 0.541 55 S N 1.767 117.470 115.700 0.006 0.000 2.420 55 S HA 0.566 5.036 4.470 0.000 0.000 0.313 55 S C -0.706 173.886 174.600 -0.013 0.000 1.079 55 S CA -0.824 57.307 58.200 -0.116 0.000 1.104 55 S CB 0.419 63.561 63.200 -0.096 0.000 0.969 55 S HN 0.492 nan 8.310 nan 0.000 0.471 56 W N 2.530 123.771 121.300 -0.099 0.000 3.025 56 W HA 0.626 5.286 4.660 0.000 0.000 0.343 56 W C -1.610 174.873 176.519 -0.060 0.000 1.246 56 W CA -0.939 56.334 57.345 -0.121 0.000 1.178 56 W CB 0.693 30.097 29.460 -0.092 0.000 1.463 56 W HN 0.541 nan 8.180 nan 0.000 0.578 57 D N -0.093 120.541 120.400 0.391 0.000 2.570 57 D HA 0.663 5.303 4.640 0.000 0.000 0.244 57 D C -1.173 175.376 176.300 0.416 0.000 1.178 57 D CA -0.574 53.622 54.000 0.327 0.000 0.881 57 D CB 2.667 43.575 40.800 0.178 0.000 1.453 57 D HN 0.316 nan 8.370 nan 0.000 0.447 58 I N 0.409 121.171 120.570 0.320 0.000 2.607 58 I HA 0.300 4.471 4.170 0.000 0.000 0.305 58 I C 1.342 177.550 176.117 0.152 0.000 0.995 58 I CA -0.861 60.578 61.300 0.231 0.000 1.148 58 I CB 2.128 40.260 38.000 0.219 0.000 1.323 58 I HN 0.206 nan 8.210 nan 0.000 0.461 59 R N 2.298 122.863 120.500 0.109 0.000 2.049 59 R HA 0.241 4.581 4.340 0.000 0.000 0.202 59 R C 0.271 176.599 176.300 0.046 0.000 1.306 59 R CA 0.717 56.859 56.100 0.070 0.000 1.107 59 R CB -0.110 30.219 30.300 0.049 0.000 0.996 59 R HN 0.560 nan 8.270 nan 0.000 0.469 60 N N 0.585 119.308 118.700 0.038 0.000 2.598 60 N HA 0.117 4.857 4.740 0.000 0.000 0.309 60 N C -0.023 175.505 175.510 0.031 0.000 1.645 60 N CA 0.444 53.511 53.050 0.029 0.000 0.936 60 N CB 1.484 39.982 38.487 0.018 0.000 1.323 60 N HN 0.459 nan 8.380 nan 0.000 0.497 61 G N 2.337 111.163 108.800 0.042 0.000 2.233 61 G HA2 -0.327 3.634 3.960 0.000 0.000 0.270 61 G HA3 -0.327 3.634 3.960 0.000 0.000 0.270 61 G C 0.467 175.387 174.900 0.033 0.000 1.011 61 G CA 0.990 46.115 45.100 0.041 0.000 0.762 61 G HN 0.728 nan 8.290 nan 0.000 0.511 62 N N -2.452 116.267 118.700 0.031 0.000 1.997 62 N HA 0.086 4.826 4.740 0.000 0.000 0.225 62 N C -0.400 175.122 175.510 0.019 0.000 1.383 62 N CA 0.069 53.131 53.050 0.020 0.000 0.770 62 N CB 0.996 39.492 38.487 0.015 0.000 1.178 62 N HN 0.139 nan 8.380 nan 0.000 0.515 63 T N 1.237 115.810 114.554 0.032 0.000 2.965 63 T HA 0.283 4.633 4.350 0.000 0.000 0.306 63 T C -0.471 174.264 174.700 0.058 0.000 0.991 63 T CA -0.249 61.873 62.100 0.036 0.000 1.001 63 T CB 1.295 70.186 68.868 0.038 0.000 0.984 63 T HN 0.136 nan 8.240 nan 0.000 0.446 64 c N 3.768 122.378 118.600 0.017 0.000 2.634 64 c HA 0.162 4.732 4.570 0.000 0.000 0.418 64 c C 0.911 175.074 174.090 0.121 0.000 1.373 64 c CA -0.310 56.021 56.329 0.003 0.000 1.756 64 c CB -1.236 41.181 42.510 -0.154 0.000 2.589 64 c HN 0.891 nan 8.230 nan 0.000 0.602 65 H N 3.164 122.284 119.070 0.084 0.000 2.786 65 H HA 0.282 4.838 4.556 0.000 0.000 0.284 65 H C -0.614 174.793 175.328 0.131 0.000 1.104 65 H CA -0.690 55.410 56.048 0.087 0.000 1.339 65 H CB 0.442 30.254 29.762 0.084 0.000 1.427 65 H HN 0.735 nan 8.280 nan 0.000 0.497 66 c N 4.701 123.244 118.600 -0.095 0.000 2.648 66 c HA 0.004 4.574 4.570 0.000 0.000 0.415 66 c C 1.065 174.909 174.090 -0.411 0.000 1.366 66 c CA -0.084 56.150 56.329 -0.159 0.000 1.756 66 c CB -0.462 41.981 42.510 -0.111 0.000 2.549 66 c HN 0.809 nan 8.230 nan 0.000 0.597 67 Q N 2.492 122.077 119.800 -0.359 0.000 2.628 67 Q HA 0.354 4.694 4.340 0.000 0.000 0.397 67 Q C 0.002 175.908 176.000 -0.158 0.000 0.916 67 Q CA -0.406 55.173 55.803 -0.372 0.000 1.071 67 Q CB 0.005 28.533 28.738 -0.351 0.000 1.367 67 Q HN 0.739 nan 8.270 nan 0.000 0.404 68 c N 0.016 118.539 118.600 -0.129 0.000 1.822 68 c HA 0.382 4.952 4.570 0.000 0.000 0.085 68 c C 2.003 176.032 174.090 -0.102 0.000 2.775 68 c CA 0.705 56.968 56.329 -0.110 0.000 1.806 68 c CB 0.971 43.410 42.510 -0.119 0.000 2.480 68 c HN 0.875 nan 8.230 nan 0.000 0.258 69 S N -1.274 114.342 115.700 -0.140 0.000 2.930 69 S HA 0.231 4.701 4.470 0.000 0.000 0.253 69 S C -0.334 174.167 174.600 -0.165 0.000 1.083 69 S CA 0.052 58.177 58.200 -0.125 0.000 0.836 69 S CB -0.168 62.961 63.200 -0.119 0.000 0.814 69 S HN 0.357 nan 8.310 nan 0.000 0.467 70 V N 3.621 123.358 119.914 -0.295 0.000 2.409 70 V HA 0.660 4.781 4.120 0.000 0.000 0.291 70 V C -1.031 174.786 176.094 -0.462 0.000 1.020 70 V CA -0.253 61.801 62.300 -0.411 0.000 0.848 70 V CB 1.350 32.804 31.823 -0.615 0.000 0.990 70 V HN 0.444 nan 8.190 nan 0.000 0.430 71 M N 3.153 122.655 119.600 -0.162 0.000 2.090 71 M HA 0.387 4.867 4.480 0.000 0.000 0.277 71 M C 0.415 176.779 176.300 0.108 0.000 0.935 71 M CA -0.603 54.687 55.300 -0.016 0.000 0.966 71 M CB 1.396 33.969 32.600 -0.045 0.000 1.635 71 M HN 0.565 nan 8.290 nan 0.000 0.446 72 D N 3.566 124.098 120.400 0.221 0.000 2.137 72 D HA -0.064 4.576 4.640 0.000 0.000 0.193 72 D C 0.003 176.439 176.300 0.226 0.000 0.993 72 D CA 2.094 56.218 54.000 0.207 0.000 0.846 72 D CB 0.243 41.055 40.800 0.021 0.000 0.990 72 D HN 0.682 nan 8.370 nan 0.000 0.448 73 W N -1.370 119.980 121.300 0.083 0.000 3.296 73 W HA 0.707 5.367 4.660 0.000 0.000 0.314 73 W C -1.387 175.153 176.519 0.034 0.000 1.238 73 W CA -1.283 56.089 57.345 0.044 0.000 1.193 73 W CB 0.557 30.026 29.460 0.015 0.000 1.383 73 W HN 0.010 nan 8.180 nan 0.000 0.545 74 A N 1.503 124.488 122.820 0.275 0.000 2.309 74 A HA 0.841 5.161 4.320 0.000 0.000 0.317 74 A C -0.780 176.998 177.584 0.323 0.000 1.134 74 A CA -0.704 51.431 52.037 0.162 0.000 0.866 74 A CB 1.712 20.747 19.000 0.059 0.000 1.329 74 A HN 0.962 nan 8.150 nan 0.000 0.477 75 S N -0.933 114.872 115.700 0.175 0.000 2.605 75 S HA 0.595 5.065 4.470 0.000 0.000 0.279 75 S C -0.867 173.717 174.600 -0.026 0.000 1.166 75 S CA 0.199 58.486 58.200 0.144 0.000 0.975 75 S CB 0.690 64.080 63.200 0.315 0.000 1.111 75 S HN 2.047 nan 8.310 nan 0.000 0.465 76 A N 3.446 126.238 122.820 -0.046 0.000 2.325 76 A HA 0.909 5.229 4.320 0.000 0.000 0.333 76 A C -0.345 177.190 177.584 -0.081 0.000 1.155 76 A CA -0.777 51.196 52.037 -0.106 0.000 0.814 76 A CB 1.237 20.191 19.000 -0.077 0.000 1.206 76 A HN 0.758 nan 8.150 nan 0.000 0.482 77 R N 0.589 121.027 120.500 -0.102 0.000 2.393 77 R HA 0.633 4.973 4.340 0.000 0.000 0.310 77 R C -1.653 174.621 176.300 -0.044 0.000 0.968 77 R CA -0.185 55.878 56.100 -0.062 0.000 0.867 77 R CB 0.670 30.934 30.300 -0.060 0.000 1.124 77 R HN 0.720 nan 8.270 nan 0.000 0.450 78 c N 3.821 122.405 118.600 -0.026 0.000 2.431 78 c HA 0.600 5.170 4.570 0.000 0.000 0.321 78 c C -0.760 173.325 174.090 -0.008 0.000 1.202 78 c CA -0.927 55.392 56.329 -0.016 0.000 1.398 78 c CB 0.501 43.002 42.510 -0.015 0.000 2.047 78 c HN 0.792 nan 8.230 nan 0.000 0.465 79 c N 2.601 121.200 118.600 -0.002 0.000 2.396 79 c HA 0.955 5.525 4.570 0.000 0.000 0.321 79 c C 0.688 174.781 174.090 0.004 0.000 1.233 79 c CA -0.461 55.868 56.329 0.002 0.000 1.440 79 c CB 0.324 42.837 42.510 0.005 0.000 2.110 79 c HN 1.130 nan 8.230 nan 0.000 0.473 80 R N 2.108 122.610 120.500 0.002 0.000 2.691 80 R HA 0.899 5.239 4.340 0.000 0.000 0.259 80 R C -0.602 175.700 176.300 0.004 0.000 1.048 80 R CA -0.608 55.495 56.100 0.004 0.000 1.086 80 R CB 0.540 30.842 30.300 0.002 0.000 1.166 80 R HN 0.717 nan 8.270 nan 0.000 0.526 81 M N 1.248 120.851 119.600 0.005 0.000 2.113 81 M HA 0.699 5.179 4.480 0.000 0.000 0.352 81 M C -0.416 175.886 176.300 0.004 0.000 1.170 81 M CA -1.340 53.963 55.300 0.005 0.000 1.053 81 M CB 0.959 33.562 32.600 0.006 0.000 1.601 81 M HN 1.055 nan 8.290 nan 0.000 0.459 82 A N 0.000 122.822 122.820 0.003 0.000 0.000 82 A HA 0.000 4.320 4.320 0.000 0.000 0.000 82 A CA 0.000 52.038 52.037 0.002 0.000 0.000 82 A CB 0.000 19.001 19.000 0.001 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000