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 2sec_1_I DATA FIRST_RESID 21 DATA SEQUENCE LKSFPEVVGK TVDQAREYFT LHYPQYNVYF LPEGSPVTLD LRYNRVRVFY DATA SEQUENCE NGTNVVNHVP HVG 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.766 176.870 -0.174 0.000 1.165 21 L CA 0.000 54.712 54.840 -0.213 0.000 0.813 21 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 22 K N 2.898 123.180 120.400 -0.196 0.000 2.543 22 K HA 0.298 4.613 4.320 -0.007 0.000 0.279 22 K C -0.058 176.334 176.600 -0.347 0.000 1.001 22 K CA 0.993 57.108 56.287 -0.287 0.000 1.088 22 K CB 0.204 32.511 32.500 -0.321 0.000 0.863 22 K HN 0.641 nan 8.250 nan 0.000 0.488 23 S N 3.248 118.686 115.700 -0.437 0.000 2.632 23 S HA 0.610 5.075 4.470 -0.007 0.000 0.289 23 S C -0.746 173.529 174.600 -0.541 0.000 1.115 23 S CA -1.015 57.009 58.200 -0.293 0.000 0.889 23 S CB 0.861 64.055 63.200 -0.009 0.000 1.116 23 S HN 0.462 nan 8.310 nan 0.000 0.486 24 F N 1.054 121.025 119.950 0.036 0.000 2.523 24 F HA 0.410 4.932 4.527 -0.008 0.000 0.322 24 F C -1.883 173.926 175.800 0.014 0.000 1.361 24 F CA -1.917 56.100 58.000 0.028 0.000 1.151 24 F CB 1.473 40.518 39.000 0.075 0.000 1.391 24 F HN 0.403 nan 8.300 nan 0.000 0.566 25 P HA -0.225 nan 4.420 nan 0.000 0.220 25 P C 1.272 178.588 177.300 0.027 0.000 1.148 25 P CA 1.484 64.625 63.100 0.069 0.000 0.803 25 P CB 0.239 31.960 31.700 0.034 0.000 0.782 26 E N 0.322 120.520 120.200 -0.003 0.000 2.401 26 E HA -0.076 4.270 4.350 -0.007 0.000 0.199 26 E C 1.682 178.160 176.600 -0.204 0.000 1.023 26 E CA 0.804 57.148 56.400 -0.093 0.000 0.859 26 E CB -1.206 28.428 29.700 -0.110 0.000 0.780 26 E HN 0.145 nan 8.360 nan 0.000 0.523 27 V N 1.319 121.131 119.914 -0.170 0.000 3.235 27 V HA -0.030 4.086 4.120 -0.007 0.000 0.259 27 V C 1.121 177.199 176.094 -0.027 0.000 1.133 27 V CA 0.322 62.514 62.300 -0.180 0.000 1.128 27 V CB 0.323 32.088 31.823 -0.097 0.000 0.757 27 V HN 0.048 nan 8.190 nan 0.000 0.469 28 V N 1.532 121.453 119.914 0.010 0.000 2.585 28 V HA 0.454 4.570 4.120 -0.007 0.000 0.296 28 V C 1.510 177.610 176.094 0.011 0.000 1.035 28 V CA 1.261 63.582 62.300 0.035 0.000 1.084 28 V CB 0.001 31.848 31.823 0.040 0.000 0.953 28 V HN 0.612 nan 8.190 nan 0.000 0.483 29 G N 3.776 112.590 108.800 0.023 0.000 2.217 29 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.246 29 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.246 29 G C 0.292 175.199 174.900 0.013 0.000 0.990 29 G CA 0.119 45.226 45.100 0.013 0.000 0.627 29 G HN 0.602 nan 8.290 nan 0.000 0.522 30 K N 1.457 121.866 120.400 0.013 0.000 2.126 30 K HA 0.507 4.823 4.320 -0.007 0.000 0.257 30 K C 1.223 177.841 176.600 0.030 0.000 1.007 30 K CA 0.297 56.590 56.287 0.010 0.000 0.928 30 K CB 0.622 33.122 32.500 -0.001 0.000 1.013 30 K HN 0.366 nan 8.250 nan 0.000 0.473 31 T N -2.292 112.269 114.554 0.012 0.000 2.788 31 T HA 0.054 4.400 4.350 -0.007 0.000 0.287 31 T C 1.513 176.197 174.700 -0.026 0.000 1.007 31 T CA -0.878 61.219 62.100 -0.006 0.000 1.005 31 T CB 0.851 69.704 68.868 -0.025 0.000 1.012 31 T HN 0.195 nan 8.240 nan 0.000 0.530 32 V N 1.291 121.142 119.914 -0.104 0.000 2.332 32 V HA -0.168 3.948 4.120 -0.007 0.000 0.248 32 V C 2.577 178.505 176.094 -0.275 0.000 1.055 32 V CA 2.197 64.357 62.300 -0.234 0.000 1.038 32 V CB -0.864 30.660 31.823 -0.499 0.000 0.651 32 V HN 0.881 nan 8.190 nan 0.000 0.450 33 D N -0.405 119.872 120.400 -0.206 0.000 2.123 33 D HA -0.199 4.437 4.640 -0.007 0.000 0.196 33 D C 2.356 178.602 176.300 -0.091 0.000 0.992 33 D CA 1.401 55.300 54.000 -0.168 0.000 0.833 33 D CB -0.235 40.496 40.800 -0.115 0.000 0.954 33 D HN 0.544 nan 8.370 nan 0.000 0.455 34 Q N 0.143 119.920 119.800 -0.039 0.000 2.084 34 Q HA -0.053 4.283 4.340 -0.007 0.000 0.202 34 Q C 2.191 178.244 176.000 0.087 0.000 0.978 34 Q CA 1.432 57.248 55.803 0.021 0.000 0.844 34 Q CB -0.091 28.658 28.738 0.019 0.000 0.898 34 Q HN 0.224 nan 8.270 nan 0.000 0.426 35 A N 1.041 123.926 122.820 0.108 0.000 1.930 35 A HA -0.168 4.147 4.320 -0.007 0.000 0.217 35 A C 1.963 179.825 177.584 0.463 0.000 1.175 35 A CA 1.084 53.304 52.037 0.304 0.000 0.627 35 A CB -0.319 18.950 19.000 0.448 0.000 0.815 35 A HN 0.188 nan 8.150 nan 0.000 0.443 36 R N -0.601 119.957 120.500 0.096 0.000 2.083 36 R HA -0.178 4.158 4.340 -0.007 0.000 0.237 36 R C 2.327 178.720 176.300 0.154 0.000 1.137 36 R CA 1.644 57.743 56.100 -0.001 0.000 0.951 36 R CB -0.330 29.761 30.300 -0.349 0.000 0.851 36 R HN 0.795 nan 8.270 nan 0.000 0.434 37 E N -0.028 120.224 120.200 0.087 0.000 2.077 37 E HA -0.253 4.092 4.350 -0.007 0.000 0.193 37 E C 1.817 178.478 176.600 0.102 0.000 0.989 37 E CA 1.231 57.670 56.400 0.066 0.000 0.800 37 E CB -0.175 29.549 29.700 0.039 0.000 0.746 37 E HN 0.336 nan 8.360 nan 0.000 0.452 38 Y N 0.141 120.473 120.300 0.054 0.000 2.097 38 Y HA -0.267 4.279 4.550 -0.008 0.000 0.282 38 Y C 1.873 177.801 175.900 0.046 0.000 1.152 38 Y CA 2.194 60.330 58.100 0.059 0.000 1.136 38 Y CB -0.569 37.879 38.460 -0.020 0.000 0.975 38 Y HN 0.062 nan 8.280 nan 0.000 0.498 39 F N -0.366 119.751 119.950 0.279 0.000 2.134 39 F HA -0.236 4.288 4.527 -0.005 0.000 0.299 39 F C 2.481 178.320 175.800 0.066 0.000 1.097 39 F CA 1.942 60.059 58.000 0.195 0.000 1.264 39 F CB -0.828 38.287 39.000 0.192 0.000 1.001 39 F HN -0.029 nan 8.300 nan 0.000 0.479 40 T N 0.698 115.367 114.554 0.192 0.000 2.708 40 T HA -0.172 4.174 4.350 -0.007 0.000 0.266 40 T C 2.112 176.758 174.700 -0.090 0.000 1.037 40 T CA 1.354 63.486 62.100 0.053 0.000 1.146 40 T CB -0.494 68.388 68.868 0.022 0.000 0.865 40 T HN 0.158 nan 8.240 nan 0.000 0.435 41 L N -0.198 120.878 121.223 -0.245 0.000 2.109 41 L HA -0.048 4.288 4.340 -0.007 0.000 0.207 41 L C 2.477 178.938 176.870 -0.681 0.000 1.086 41 L CA 1.200 55.743 54.840 -0.495 0.000 0.760 41 L CB -0.452 41.206 42.059 -0.668 0.000 0.910 41 L HN 0.393 nan 8.230 nan 0.000 0.437 42 H N -2.665 116.194 119.070 -0.352 0.000 2.750 42 H HA 0.162 4.713 4.556 -0.007 0.000 0.263 42 H C -0.154 174.728 175.328 -0.744 0.000 0.964 42 H CA 0.299 55.983 56.048 -0.606 0.000 1.205 42 H CB 0.723 29.910 29.762 -0.957 0.000 1.454 42 H HN 0.218 nan 8.280 nan 0.000 0.503 43 Y N 1.344 121.689 120.300 0.075 0.000 2.477 43 Y HA 0.231 4.778 4.550 -0.006 0.000 0.340 43 Y C -1.855 174.141 175.900 0.160 0.000 0.987 43 Y CA -2.130 56.106 58.100 0.227 0.000 1.127 43 Y CB 1.190 39.977 38.460 0.545 0.000 1.139 43 Y HN 0.033 nan 8.280 nan 0.000 0.637 44 P HA -0.194 nan 4.420 nan 0.000 0.228 44 P C 1.038 178.359 177.300 0.036 0.000 1.151 44 P CA 1.215 64.352 63.100 0.062 0.000 0.770 44 P CB 0.456 32.154 31.700 -0.004 0.000 0.786 45 Q N -0.770 119.028 119.800 -0.003 0.000 2.389 45 Q HA -0.073 4.263 4.340 -0.007 0.000 0.204 45 Q C 0.188 176.104 176.000 -0.140 0.000 0.944 45 Q CA 0.493 56.223 55.803 -0.122 0.000 0.908 45 Q CB -0.761 27.839 28.738 -0.230 0.000 1.002 45 Q HN 0.300 nan 8.270 nan 0.000 0.493 46 Y N 1.680 122.052 120.300 0.119 0.000 2.310 46 Y HA 0.247 4.793 4.550 -0.008 0.000 0.326 46 Y C 0.335 176.204 175.900 -0.051 0.000 1.151 46 Y CA -1.082 57.049 58.100 0.052 0.000 1.195 46 Y CB 0.890 39.380 38.460 0.050 0.000 1.210 46 Y HN 0.003 nan 8.280 nan 0.000 0.483 47 N N 2.519 121.289 118.700 0.116 0.000 2.555 47 N HA 0.169 4.905 4.740 -0.007 0.000 0.244 47 N C -1.486 173.842 175.510 -0.304 0.000 1.114 47 N CA -0.049 52.946 53.050 -0.092 0.000 0.963 47 N CB 0.204 38.713 38.487 0.036 0.000 1.276 47 N HN 0.328 nan 8.380 nan 0.000 0.510 48 V N 4.242 123.885 119.914 -0.452 0.000 2.509 48 V HA 0.356 4.471 4.120 -0.007 0.000 0.284 48 V C -0.575 175.058 176.094 -0.767 0.000 1.047 48 V CA -0.445 61.487 62.300 -0.614 0.000 0.952 48 V CB 0.364 31.815 31.823 -0.620 0.000 0.988 48 V HN 0.398 nan 8.190 nan 0.000 0.469 49 Y N 3.309 123.358 120.300 -0.418 0.000 2.391 49 Y HA 0.607 5.156 4.550 -0.002 0.000 0.341 49 Y C -0.544 175.065 175.900 -0.485 0.000 0.965 49 Y CA -0.688 57.245 58.100 -0.278 0.000 1.067 49 Y CB 1.868 40.181 38.460 -0.245 0.000 1.199 49 Y HN 0.498 nan 8.280 nan 0.000 0.450 50 F N 4.401 124.345 119.950 -0.010 0.000 2.385 50 F HA 0.631 5.155 4.527 -0.006 0.000 0.360 50 F C -0.563 175.330 175.800 0.154 0.000 1.122 50 F CA -0.622 57.407 58.000 0.048 0.000 1.090 50 F CB 0.791 39.819 39.000 0.048 0.000 1.150 50 F HN 0.188 nan 8.300 nan 0.000 0.472 51 L N 5.005 126.295 121.223 0.112 0.000 2.388 51 L HA 0.582 4.917 4.340 -0.007 0.000 0.264 51 L C -2.601 174.097 176.870 -0.288 0.000 0.998 51 L CA -2.453 52.375 54.840 -0.020 0.000 0.817 51 L CB 2.321 44.271 42.059 -0.182 0.000 1.338 51 L HN 0.296 nan 8.230 nan 0.000 0.414 52 P HA 0.050 nan 4.420 nan 0.000 0.268 52 P C -0.975 176.256 177.300 -0.114 0.000 1.204 52 P CA -0.414 62.328 63.100 -0.596 0.000 0.768 52 P CB 0.268 31.786 31.700 -0.304 0.000 0.842 53 E N 1.830 121.989 120.200 -0.068 0.000 2.442 53 E HA 0.221 4.567 4.350 -0.007 0.000 0.262 53 E C 0.947 177.489 176.600 -0.097 0.000 1.004 53 E CA -0.098 56.297 56.400 -0.008 0.000 0.928 53 E CB -0.534 29.207 29.700 0.069 0.000 0.937 53 E HN 0.737 nan 8.360 nan 0.000 0.446 54 G N 2.404 111.057 108.800 -0.245 0.000 2.199 54 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.254 54 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.254 54 G C 0.227 175.065 174.900 -0.103 0.000 0.982 54 G CA 0.140 45.131 45.100 -0.181 0.000 0.632 54 G HN 0.580 nan 8.290 nan 0.000 0.529 55 S N 2.884 118.576 115.700 -0.014 0.000 2.560 55 S HA 0.462 4.928 4.470 -0.007 0.000 0.284 55 S C -1.447 173.174 174.600 0.034 0.000 1.327 55 S CA -0.131 58.097 58.200 0.045 0.000 1.055 55 S CB 1.203 64.477 63.200 0.123 0.000 0.868 55 S HN 0.483 nan 8.310 nan 0.000 0.506 56 P HA 0.379 nan 4.420 nan 0.000 0.280 56 P C -0.776 176.531 177.300 0.012 0.000 1.244 56 P CA -0.396 62.702 63.100 -0.004 0.000 0.784 56 P CB 0.701 32.392 31.700 -0.014 0.000 0.913 57 V N -0.784 119.136 119.914 0.010 0.000 3.159 57 V HA 0.669 4.785 4.120 -0.007 0.000 0.308 57 V C 0.087 176.173 176.094 -0.013 0.000 1.190 57 V CA -1.022 61.278 62.300 0.001 0.000 1.037 57 V CB 1.163 33.015 31.823 0.048 0.000 1.060 57 V HN 0.661 nan 8.190 nan 0.000 0.437 58 T N 0.114 114.650 114.554 -0.031 0.000 2.900 58 T HA 0.464 4.810 4.350 -0.007 0.000 0.307 58 T C 0.287 174.983 174.700 -0.007 0.000 1.065 58 T CA -0.174 61.911 62.100 -0.025 0.000 1.105 58 T CB 0.420 69.265 68.868 -0.038 0.000 0.979 58 T HN 0.750 nan 8.240 nan 0.000 0.544 59 L N 2.079 123.301 121.223 -0.003 0.000 3.108 59 L HA 0.297 4.633 4.340 -0.007 0.000 0.251 59 L C 0.154 177.030 176.870 0.011 0.000 1.315 59 L CA -0.787 54.059 54.840 0.009 0.000 1.048 59 L CB -0.462 41.599 42.059 0.003 0.000 1.432 59 L HN 0.767 nan 8.230 nan 0.000 0.543 60 D N 0.113 120.517 120.400 0.006 0.000 2.478 60 D HA 0.443 5.079 4.640 -0.007 0.000 0.263 60 D C -0.203 176.111 176.300 0.024 0.000 1.153 60 D CA -0.526 53.475 54.000 0.002 0.000 1.038 60 D CB 1.529 42.320 40.800 -0.015 0.000 1.120 60 D HN -0.073 nan 8.370 nan 0.000 0.564 61 L N -0.108 121.118 121.223 0.006 0.000 2.342 61 L HA 0.431 4.766 4.340 -0.007 0.000 0.276 61 L C -0.064 176.769 176.870 -0.062 0.000 0.997 61 L CA -0.639 54.227 54.840 0.044 0.000 0.838 61 L CB 1.097 43.206 42.059 0.084 0.000 1.224 61 L HN 0.131 nan 8.230 nan 0.000 0.416 62 R N 3.114 123.648 120.500 0.057 0.000 2.337 62 R HA 0.276 4.612 4.340 -0.007 0.000 0.319 62 R C -0.477 175.985 176.300 0.271 0.000 0.954 62 R CA -0.796 55.333 56.100 0.049 0.000 0.840 62 R CB 1.492 31.828 30.300 0.061 0.000 1.164 62 R HN 0.454 nan 8.270 nan 0.000 0.472 63 Y N 1.555 121.921 120.300 0.109 0.000 2.632 63 Y HA -0.088 4.458 4.550 -0.006 0.000 0.301 63 Y C 1.652 177.692 175.900 0.234 0.000 1.172 63 Y CA 0.230 58.419 58.100 0.148 0.000 1.328 63 Y CB -0.364 38.172 38.460 0.127 0.000 1.016 63 Y HN 0.549 nan 8.280 nan 0.000 0.529 64 N N 0.148 119.063 118.700 0.358 0.000 2.203 64 N HA 0.015 4.750 4.740 -0.007 0.000 0.207 64 N C 0.215 175.948 175.510 0.371 0.000 1.130 64 N CA -0.083 53.192 53.050 0.375 0.000 0.861 64 N CB 0.275 38.886 38.487 0.208 0.000 1.005 64 N HN 0.202 nan 8.380 nan 0.000 0.507 65 R N 0.356 121.016 120.500 0.268 0.000 2.589 65 R HA 0.572 4.908 4.340 -0.007 0.000 0.293 65 R C -1.530 174.785 176.300 0.026 0.000 0.963 65 R CA -0.544 55.656 56.100 0.168 0.000 0.905 65 R CB 1.587 31.988 30.300 0.168 0.000 1.144 65 R HN -0.114 nan 8.270 nan 0.000 0.459 66 V N 4.939 124.782 119.914 -0.118 0.000 2.447 66 V HA 0.423 4.539 4.120 -0.007 0.000 0.292 66 V C -0.470 175.390 176.094 -0.390 0.000 1.021 66 V CA -0.809 61.287 62.300 -0.340 0.000 0.850 66 V CB 1.539 32.954 31.823 -0.681 0.000 1.005 66 V HN 0.773 nan 8.190 nan 0.000 0.426 67 R N 3.115 123.403 120.500 -0.353 0.000 2.229 67 R HA 0.673 5.009 4.340 -0.007 0.000 0.328 67 R C -0.946 174.936 176.300 -0.697 0.000 1.009 67 R CA -0.458 55.336 56.100 -0.510 0.000 0.864 67 R CB 1.877 31.890 30.300 -0.478 0.000 1.085 67 R HN 0.536 nan 8.270 nan 0.000 0.453 68 V N 5.191 124.604 119.914 -0.836 0.000 2.370 68 V HA 0.359 4.475 4.120 -0.007 0.000 0.283 68 V C -0.541 175.263 176.094 -0.483 0.000 1.023 68 V CA -0.622 61.301 62.300 -0.628 0.000 0.857 68 V CB 0.779 32.053 31.823 -0.914 0.000 0.985 68 V HN 0.523 nan 8.190 nan 0.000 0.443 69 F N 5.529 125.491 119.950 0.020 0.000 2.420 69 F HA 0.705 5.226 4.527 -0.009 0.000 0.342 69 F C 0.009 175.983 175.800 0.291 0.000 1.113 69 F CA -0.577 57.461 58.000 0.064 0.000 1.059 69 F CB 1.281 40.215 39.000 -0.111 0.000 1.128 69 F HN 0.607 nan 8.300 nan 0.000 0.475 70 Y N 0.669 121.179 120.300 0.351 0.000 2.609 70 Y HA 0.564 5.110 4.550 -0.006 0.000 0.342 70 Y C -0.755 175.286 175.900 0.234 0.000 1.058 70 Y CA -1.551 56.716 58.100 0.279 0.000 1.055 70 Y CB 0.738 39.337 38.460 0.230 0.000 1.292 70 Y HN 0.518 nan 8.280 nan 0.000 0.476 71 N N -0.095 118.804 118.700 0.332 0.000 2.418 71 N HA 0.279 5.015 4.740 -0.007 0.000 0.283 71 N C 1.466 177.156 175.510 0.300 0.000 1.267 71 N CA 0.929 54.099 53.050 0.199 0.000 0.975 71 N CB 1.064 39.636 38.487 0.143 0.000 1.167 71 N HN 1.227 nan 8.380 nan 0.000 0.581 72 G N -0.627 108.250 108.800 0.128 0.000 3.230 72 G HA2 -0.430 3.526 3.960 -0.007 0.000 0.229 72 G HA3 -0.430 3.526 3.960 -0.007 0.000 0.229 72 G C 1.032 175.984 174.900 0.087 0.000 1.302 72 G CA 2.530 47.684 45.100 0.089 0.000 1.195 72 G HN 0.876 nan 8.290 nan 0.000 0.646 73 T N -3.068 111.547 114.554 0.103 0.000 3.022 73 T HA 0.252 4.598 4.350 -0.007 0.000 0.250 73 T C 1.141 175.892 174.700 0.085 0.000 1.060 73 T CA 0.912 63.060 62.100 0.081 0.000 1.013 73 T CB 0.040 68.950 68.868 0.069 0.000 0.982 73 T HN 0.634 nan 8.240 nan 0.000 0.508 74 N N 0.632 119.414 118.700 0.137 0.000 2.735 74 N HA -0.112 4.624 4.740 -0.007 0.000 0.248 74 N C -0.923 174.624 175.510 0.063 0.000 1.083 74 N CA 0.466 53.567 53.050 0.086 0.000 0.703 74 N CB -1.723 36.762 38.487 -0.003 0.000 1.005 74 N HN 0.456 nan 8.380 nan 0.000 0.550 75 V N 0.466 120.462 119.914 0.137 0.000 2.555 75 V HA 0.373 4.489 4.120 -0.007 0.000 0.302 75 V C 0.634 176.841 176.094 0.189 0.000 1.038 75 V CA -0.889 61.479 62.300 0.113 0.000 0.887 75 V CB 2.408 34.274 31.823 0.073 0.000 0.991 75 V HN -0.048 nan 8.190 nan 0.000 0.434 76 V N 5.026 125.047 119.914 0.178 0.000 2.415 76 V HA 0.113 4.229 4.120 -0.007 0.000 0.267 76 V C 1.049 177.222 176.094 0.132 0.000 1.042 76 V CA 0.315 62.757 62.300 0.237 0.000 1.000 76 V CB 0.217 32.183 31.823 0.239 0.000 1.015 76 V HN 1.094 nan 8.190 nan 0.000 0.478 77 N N 2.757 121.507 118.700 0.083 0.000 2.204 77 N HA 0.144 4.880 4.740 -0.007 0.000 0.219 77 N C 0.060 175.333 175.510 -0.395 0.000 1.151 77 N CA -0.557 52.407 53.050 -0.143 0.000 0.867 77 N CB 0.451 38.830 38.487 -0.181 0.000 1.043 77 N HN 0.679 nan 8.380 nan 0.000 0.516 78 H N 0.135 119.286 119.070 0.135 0.000 2.679 78 H HA 0.238 4.792 4.556 -0.005 0.000 0.360 78 H C -0.741 174.674 175.328 0.144 0.000 1.105 78 H CA -0.823 55.303 56.048 0.130 0.000 1.196 78 H CB 2.542 32.397 29.762 0.154 0.000 1.636 78 H HN -0.157 nan 8.280 nan 0.000 0.531 79 V N 5.164 125.224 119.914 0.244 0.000 2.446 79 V HA 0.058 4.174 4.120 -0.007 0.000 0.276 79 V C -1.875 174.374 176.094 0.257 0.000 1.030 79 V CA -0.966 61.466 62.300 0.219 0.000 1.033 79 V CB 0.046 31.977 31.823 0.180 0.000 0.993 79 V HN 0.548 nan 8.190 nan 0.000 0.477 80 P HA 0.460 nan 4.420 nan 0.000 0.278 80 P C -1.022 176.415 177.300 0.229 0.000 1.238 80 P CA -0.119 63.050 63.100 0.116 0.000 0.794 80 P CB 0.636 32.378 31.700 0.070 0.000 0.955 81 H N -1.811 117.377 119.070 0.197 0.000 3.008 81 H HA 0.595 5.146 4.556 -0.009 0.000 0.354 81 H C -0.922 174.465 175.328 0.099 0.000 1.252 81 H CA -1.294 54.846 56.048 0.152 0.000 1.117 81 H CB -0.069 29.715 29.762 0.037 0.000 1.857 81 H HN -0.011 nan 8.280 nan 0.000 0.547 82 V N 0.960 120.987 119.914 0.188 0.000 2.843 82 V HA 0.539 4.655 4.120 -0.007 0.000 0.305 82 V C 1.084 177.314 176.094 0.228 0.000 1.065 82 V CA 1.321 63.679 62.300 0.097 0.000 1.116 82 V CB 0.581 32.417 31.823 0.022 0.000 0.968 82 V HN 1.301 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.933 108.800 0.222 0.000 5.446 83 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 83 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 83 G CA 0.000 45.271 45.100 0.285 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925