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 2tec_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL RYNRVRVFYN DATA SEQUENCE PGTNVVNHVP 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.440 176.600 -0.267 0.000 0.988 8 K CA 0.000 56.209 56.287 -0.129 0.000 0.838 8 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 9 S N -0.376 115.072 115.700 -0.420 0.000 2.566 9 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 9 S C -1.556 172.679 174.600 -0.610 0.000 1.083 9 S CA -0.649 57.368 58.200 -0.306 0.000 0.978 9 S CB 0.683 63.879 63.200 -0.007 0.000 1.073 9 S HN 0.177 nan 8.310 nan 0.000 0.491 10 F N 3.602 123.587 119.950 0.059 0.000 2.531 10 F HA 0.387 4.914 4.527 -0.000 0.000 0.333 10 F C -2.009 173.814 175.800 0.040 0.000 1.292 10 F CA -1.707 56.328 58.000 0.058 0.000 1.184 10 F CB 1.293 40.370 39.000 0.128 0.000 1.426 10 F HN 0.388 nan 8.300 nan 0.000 0.559 11 P HA -0.191 nan 4.420 nan 0.000 0.220 11 P C 1.591 178.923 177.300 0.054 0.000 1.148 11 P CA 1.221 64.375 63.100 0.089 0.000 0.803 11 P CB 0.187 31.922 31.700 0.058 0.000 0.782 12 E N 0.044 120.265 120.200 0.036 0.000 2.265 12 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 12 E C 1.628 178.144 176.600 -0.139 0.000 0.996 12 E CA 1.155 57.522 56.400 -0.056 0.000 0.832 12 E CB -1.308 28.340 29.700 -0.087 0.000 0.756 12 E HN 0.120 nan 8.360 nan 0.000 0.491 13 V N 1.661 121.516 119.914 -0.098 0.000 2.871 13 V HA -0.076 4.044 4.120 -0.000 0.000 0.256 13 V C 1.361 177.447 176.094 -0.014 0.000 1.082 13 V CA 0.550 62.779 62.300 -0.117 0.000 1.105 13 V CB -0.062 31.764 31.823 0.006 0.000 0.713 13 V HN 0.051 nan 8.190 nan 0.000 0.473 14 V N 1.508 121.433 119.914 0.020 0.000 2.599 14 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 14 V C 1.553 177.648 176.094 0.001 0.000 1.034 14 V CA 1.375 63.692 62.300 0.027 0.000 1.115 14 V CB -0.094 31.747 31.823 0.030 0.000 0.934 14 V HN 0.642 nan 8.190 nan 0.000 0.485 15 G N 3.873 112.678 108.800 0.008 0.000 2.241 15 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 15 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 15 G C 0.302 175.199 174.900 -0.005 0.000 0.998 15 G CA 0.132 45.232 45.100 -0.001 0.000 0.621 15 G HN 0.609 nan 8.290 nan 0.000 0.519 16 K N 1.231 121.625 120.400 -0.011 0.000 2.237 16 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 16 K C 0.645 177.248 176.600 0.005 0.000 1.015 16 K CA -0.096 56.181 56.287 -0.018 0.000 0.949 16 K CB 0.636 33.110 32.500 -0.043 0.000 0.976 16 K HN 0.097 nan 8.250 nan 0.000 0.472 17 T N 1.166 115.710 114.554 -0.017 0.000 2.855 17 T HA -0.056 4.294 4.350 -0.000 0.000 0.322 17 T C 1.884 176.539 174.700 -0.075 0.000 1.088 17 T CA -0.404 61.670 62.100 -0.043 0.000 1.104 17 T CB 0.727 69.561 68.868 -0.056 0.000 0.996 17 T HN 0.323 nan 8.240 nan 0.000 0.549 18 V N 2.675 122.486 119.914 -0.173 0.000 2.250 18 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 18 V C 2.342 178.164 176.094 -0.454 0.000 1.060 18 V CA 2.065 64.128 62.300 -0.395 0.000 1.030 18 V CB -0.490 30.944 31.823 -0.649 0.000 0.643 18 V HN 0.862 nan 8.190 nan 0.000 0.445 19 D N -0.595 119.619 120.400 -0.309 0.000 2.104 19 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 19 D C 2.283 178.506 176.300 -0.129 0.000 0.994 19 D CA 1.558 55.422 54.000 -0.226 0.000 0.830 19 D CB -0.221 40.488 40.800 -0.152 0.000 0.959 19 D HN 0.585 nan 8.370 nan 0.000 0.452 20 Q N 0.525 120.277 119.800 -0.081 0.000 2.084 20 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 20 Q C 2.258 178.279 176.000 0.034 0.000 0.978 20 Q CA 1.339 57.132 55.803 -0.017 0.000 0.844 20 Q CB -0.104 28.621 28.738 -0.021 0.000 0.898 20 Q HN 0.213 nan 8.270 nan 0.000 0.426 21 A N 1.157 124.003 122.820 0.043 0.000 1.930 21 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 21 A C 2.028 179.850 177.584 0.396 0.000 1.175 21 A CA 1.245 53.409 52.037 0.212 0.000 0.627 21 A CB -0.421 18.791 19.000 0.354 0.000 0.815 21 A HN 0.212 nan 8.150 nan 0.000 0.443 22 R N -0.244 120.329 120.500 0.122 0.000 2.081 22 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 22 R C 2.176 178.581 176.300 0.174 0.000 1.131 22 R CA 1.831 58.014 56.100 0.139 0.000 0.960 22 R CB -0.246 29.900 30.300 -0.258 0.000 0.856 22 R HN 0.703 nan 8.270 nan 0.000 0.436 23 E N -0.829 119.424 120.200 0.087 0.000 2.107 23 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 23 E C 1.692 178.340 176.600 0.080 0.000 0.982 23 E CA 0.813 57.247 56.400 0.056 0.000 0.809 23 E CB -0.167 29.547 29.700 0.025 0.000 0.756 23 E HN 0.424 nan 8.360 nan 0.000 0.459 24 Y N 0.150 120.447 120.300 -0.004 0.000 2.128 24 Y HA -0.253 4.296 4.550 -0.000 0.000 0.284 24 Y C 1.688 177.571 175.900 -0.029 0.000 1.154 24 Y CA 2.037 60.129 58.100 -0.014 0.000 1.149 24 Y CB -0.430 37.960 38.460 -0.118 0.000 0.976 24 Y HN 0.048 nan 8.280 nan 0.000 0.505 25 F N -0.132 119.965 119.950 0.245 0.000 2.146 25 F HA -0.214 4.313 4.527 0.000 0.000 0.298 25 F C 2.519 178.349 175.800 0.050 0.000 1.096 25 F CA 1.871 59.969 58.000 0.163 0.000 1.275 25 F CB -0.706 38.378 39.000 0.140 0.000 1.008 25 F HN 0.067 nan 8.300 nan 0.000 0.480 26 T N -1.319 113.335 114.554 0.167 0.000 2.951 26 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 26 T C 1.802 176.438 174.700 -0.107 0.000 1.073 26 T CA 0.622 62.746 62.100 0.039 0.000 1.134 26 T CB -0.367 68.516 68.868 0.025 0.000 0.884 26 T HN 0.010 nan 8.240 nan 0.000 0.479 27 L N 0.562 121.631 121.223 -0.256 0.000 2.095 27 L HA 0.112 4.452 4.340 -0.000 0.000 0.204 27 L C 2.238 178.694 176.870 -0.689 0.000 1.080 27 L CA 1.628 56.158 54.840 -0.516 0.000 0.759 27 L CB -0.812 40.802 42.059 -0.742 0.000 0.914 27 L HN 0.359 nan 8.230 nan 0.000 0.439 28 H N -3.613 115.267 119.070 -0.316 0.000 2.855 28 H HA 0.236 4.792 4.556 -0.000 0.000 0.259 28 H C -0.016 174.827 175.328 -0.808 0.000 0.972 28 H CA 0.145 55.838 56.048 -0.591 0.000 1.213 28 H CB 0.463 29.689 29.762 -0.893 0.000 1.451 28 H HN 0.222 nan 8.280 nan 0.000 0.484 29 Y N 1.631 121.943 120.300 0.020 0.000 2.473 29 Y HA 0.232 4.782 4.550 -0.000 0.000 0.345 29 Y C -1.772 174.178 175.900 0.083 0.000 0.932 29 Y CA -1.662 56.526 58.100 0.147 0.000 1.124 29 Y CB 1.258 40.007 38.460 0.482 0.000 1.162 29 Y HN 0.054 nan 8.280 nan 0.000 0.629 30 P HA -0.197 nan 4.420 nan 0.000 0.231 30 P C 0.987 178.280 177.300 -0.011 0.000 1.158 30 P CA 1.167 64.279 63.100 0.020 0.000 0.763 30 P CB 0.430 32.108 31.700 -0.036 0.000 0.805 31 Q N -0.883 118.863 119.800 -0.089 0.000 2.432 31 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 31 Q C 0.204 176.103 176.000 -0.169 0.000 0.945 31 Q CA 0.438 56.138 55.803 -0.172 0.000 0.924 31 Q CB -0.816 27.765 28.738 -0.261 0.000 1.016 31 Q HN 0.326 nan 8.270 nan 0.000 0.503 32 Y N 1.163 121.513 120.300 0.082 0.000 2.320 32 Y HA 0.275 4.825 4.550 -0.000 0.000 0.324 32 Y C -0.190 175.660 175.900 -0.083 0.000 1.190 32 Y CA -1.191 56.914 58.100 0.007 0.000 1.215 32 Y CB 1.204 39.646 38.460 -0.031 0.000 1.221 32 Y HN -0.055 nan 8.280 nan 0.000 0.486 33 D N 2.583 123.030 120.400 0.078 0.000 2.359 33 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 33 D C -1.341 174.769 176.300 -0.317 0.000 1.118 33 D CA -0.052 53.870 54.000 -0.129 0.000 0.844 33 D CB 1.085 41.868 40.800 -0.030 0.000 1.059 33 D HN 0.273 nan 8.370 nan 0.000 0.493 34 V N 5.453 125.087 119.914 -0.467 0.000 2.513 34 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 34 V C -1.598 174.065 176.094 -0.719 0.000 1.035 34 V CA -0.443 61.502 62.300 -0.592 0.000 0.889 34 V CB 0.960 32.367 31.823 -0.693 0.000 0.988 34 V HN 0.415 nan 8.190 nan 0.000 0.440 35 Y N 5.699 125.716 120.300 -0.472 0.000 2.376 35 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 35 Y C -0.522 174.995 175.900 -0.639 0.000 0.965 35 Y CA -0.697 57.182 58.100 -0.368 0.000 1.078 35 Y CB 2.022 40.316 38.460 -0.277 0.000 1.193 35 Y HN 0.606 nan 8.280 nan 0.000 0.452 36 F N 4.098 124.073 119.950 0.043 0.000 2.427 36 F HA 0.642 5.169 4.527 0.000 0.000 0.346 36 F C -0.499 175.401 175.800 0.166 0.000 1.120 36 F CA -0.650 57.395 58.000 0.074 0.000 1.033 36 F CB 1.030 40.063 39.000 0.054 0.000 1.126 36 F HN 0.180 nan 8.300 nan 0.000 0.462 37 L N 4.645 125.934 121.223 0.111 0.000 2.401 37 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 37 L C -2.573 174.137 176.870 -0.266 0.000 0.991 37 L CA -2.436 52.373 54.840 -0.051 0.000 0.818 37 L CB 2.671 44.527 42.059 -0.338 0.000 1.321 37 L HN 0.297 nan 8.230 nan 0.000 0.413 38 P HA -0.017 nan 4.420 nan 0.000 0.264 38 P C -0.783 176.491 177.300 -0.043 0.000 1.193 38 P CA -0.218 62.591 63.100 -0.485 0.000 0.763 38 P CB 0.238 31.800 31.700 -0.230 0.000 0.810 39 E N 2.541 122.756 120.200 0.025 0.000 2.508 39 E HA 0.071 4.421 4.350 -0.000 0.000 0.266 39 E C 1.013 177.615 176.600 0.003 0.000 1.010 39 E CA 0.101 56.599 56.400 0.162 0.000 0.955 39 E CB -0.553 29.311 29.700 0.273 0.000 0.946 39 E HN 0.732 nan 8.360 nan 0.000 0.454 40 G N 2.414 111.106 108.800 -0.180 0.000 2.253 40 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.251 40 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.251 40 G C 0.282 175.123 174.900 -0.098 0.000 0.998 40 G CA 0.181 45.180 45.100 -0.167 0.000 0.621 40 G HN 0.637 nan 8.290 nan 0.000 0.524 41 S N 3.220 118.935 115.700 0.024 0.000 2.558 41 S HA 0.408 4.878 4.470 -0.000 0.000 0.293 41 S C -1.389 173.239 174.600 0.046 0.000 1.292 41 S CA 0.111 58.355 58.200 0.073 0.000 1.063 41 S CB 0.978 64.270 63.200 0.152 0.000 0.831 41 S HN 0.534 nan 8.310 nan 0.000 0.499 42 P HA 0.276 nan 4.420 nan 0.000 0.271 42 P C -0.787 176.520 177.300 0.012 0.000 1.216 42 P CA -0.336 62.761 63.100 -0.005 0.000 0.771 42 P CB 0.483 32.174 31.700 -0.015 0.000 0.864 43 V N -0.468 119.451 119.914 0.007 0.000 3.007 43 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 43 V C 0.244 176.324 176.094 -0.024 0.000 1.120 43 V CA -1.053 61.249 62.300 0.003 0.000 0.980 43 V CB 1.200 33.062 31.823 0.066 0.000 1.033 43 V HN 0.662 nan 8.190 nan 0.000 0.429 44 T N 0.568 115.094 114.554 -0.046 0.000 2.940 44 T HA 0.402 4.752 4.350 -0.000 0.000 0.309 44 T C 0.273 174.947 174.700 -0.043 0.000 1.056 44 T CA -0.075 61.996 62.100 -0.048 0.000 1.137 44 T CB 0.343 69.173 68.868 -0.063 0.000 0.976 44 T HN 0.703 nan 8.240 nan 0.000 0.547 45 L N 2.571 123.770 121.223 -0.040 0.000 3.036 45 L HA 0.268 4.608 4.340 -0.000 0.000 0.237 45 L C 0.353 177.196 176.870 -0.046 0.000 1.319 45 L CA -0.795 54.021 54.840 -0.040 0.000 1.112 45 L CB -0.521 41.517 42.059 -0.035 0.000 1.480 45 L HN 0.772 nan 8.230 nan 0.000 0.506 46 D N 0.023 120.390 120.400 -0.055 0.000 2.348 46 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 46 D C -0.370 175.869 176.300 -0.101 0.000 1.110 46 D CA -0.567 53.392 54.000 -0.067 0.000 0.967 46 D CB 1.976 42.739 40.800 -0.062 0.000 1.139 46 D HN -0.160 nan 8.370 nan 0.000 0.466 47 L N 0.726 121.860 121.223 -0.148 0.000 2.295 47 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 47 L C -0.854 175.773 176.870 -0.406 0.000 1.018 47 L CA -0.480 54.192 54.840 -0.280 0.000 0.841 47 L CB 0.532 42.398 42.059 -0.321 0.000 1.218 47 L HN 0.228 nan 8.230 nan 0.000 0.424 48 R N 4.516 124.829 120.500 -0.311 0.000 2.310 48 R HA 0.210 4.550 4.340 -0.000 0.000 0.324 48 R C 0.010 176.199 176.300 -0.185 0.000 0.955 48 R CA -0.342 55.635 56.100 -0.206 0.000 0.830 48 R CB 0.569 30.840 30.300 -0.047 0.000 1.154 48 R HN 0.595 nan 8.270 nan 0.000 0.458 49 Y N 1.047 121.401 120.300 0.089 0.000 2.583 49 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 49 Y C 1.652 177.672 175.900 0.200 0.000 1.157 49 Y CA 0.620 58.793 58.100 0.121 0.000 1.315 49 Y CB 0.232 38.754 38.460 0.103 0.000 1.021 49 Y HN 0.506 nan 8.280 nan 0.000 0.536 50 N N 0.063 118.945 118.700 0.304 0.000 2.204 50 N HA 0.055 4.795 4.740 -0.000 0.000 0.219 50 N C -0.013 175.685 175.510 0.315 0.000 1.151 50 N CA -0.142 53.123 53.050 0.358 0.000 0.867 50 N CB 0.295 38.915 38.487 0.221 0.000 1.043 50 N HN 0.223 nan 8.380 nan 0.000 0.516 51 R N 0.644 121.244 120.500 0.168 0.000 2.532 51 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 51 R C -1.468 174.789 176.300 -0.073 0.000 0.968 51 R CA -0.467 55.681 56.100 0.080 0.000 0.916 51 R CB 1.597 31.949 30.300 0.087 0.000 1.124 51 R HN -0.130 nan 8.270 nan 0.000 0.463 52 V N 5.078 124.880 119.914 -0.187 0.000 2.447 52 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 52 V C -0.419 175.460 176.094 -0.359 0.000 1.021 52 V CA -0.776 61.293 62.300 -0.384 0.000 0.850 52 V CB 1.593 32.943 31.823 -0.789 0.000 1.005 52 V HN 0.778 nan 8.190 nan 0.000 0.426 53 R N 3.116 123.448 120.500 -0.280 0.000 2.265 53 R HA 0.703 5.043 4.340 -0.000 0.000 0.319 53 R C -1.037 174.936 176.300 -0.545 0.000 1.006 53 R CA -0.433 55.426 56.100 -0.402 0.000 0.880 53 R CB 1.925 32.021 30.300 -0.339 0.000 1.077 53 R HN 0.528 nan 8.270 nan 0.000 0.454 54 V N 5.243 124.733 119.914 -0.707 0.000 2.357 54 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 54 V C -0.680 175.164 176.094 -0.417 0.000 1.018 54 V CA -0.666 61.346 62.300 -0.481 0.000 0.841 54 V CB 1.027 32.477 31.823 -0.622 0.000 0.991 54 V HN 0.544 nan 8.190 nan 0.000 0.437 55 F N 5.637 125.640 119.950 0.089 0.000 2.410 55 F HA 0.633 5.160 4.527 -0.000 0.000 0.349 55 F C 0.133 176.107 175.800 0.290 0.000 1.117 55 F CA -0.569 57.520 58.000 0.149 0.000 1.104 55 F CB 0.958 40.018 39.000 0.100 0.000 1.122 55 F HN 0.587 nan 8.300 nan 0.000 0.483 56 Y N 0.446 120.927 120.300 0.302 0.000 2.598 56 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 56 Y C -0.441 175.568 175.900 0.182 0.000 1.038 56 Y CA -1.682 56.550 58.100 0.219 0.000 1.100 56 Y CB 0.736 39.311 38.460 0.192 0.000 1.281 56 Y HN 0.497 nan 8.280 nan 0.000 0.488 57 N N 2.420 121.271 118.700 0.252 0.000 2.411 57 N HA 0.198 4.938 4.740 -0.000 0.000 0.259 57 N C -2.131 173.513 175.510 0.224 0.000 1.103 57 N CA -2.045 51.090 53.050 0.141 0.000 0.954 57 N CB 1.380 39.927 38.487 0.100 0.000 1.085 57 N HN 0.491 nan 8.380 nan 0.000 0.485 58 P HA 0.034 nan 4.420 nan 0.000 0.221 58 P C 1.134 178.533 177.300 0.165 0.000 1.150 58 P CA 0.695 63.905 63.100 0.184 0.000 0.800 58 P CB 0.172 31.902 31.700 0.049 0.000 0.787 59 G N -0.095 108.768 108.800 0.106 0.000 2.394 59 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 59 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 59 G C 1.451 176.398 174.900 0.077 0.000 1.165 59 G CA 1.570 46.716 45.100 0.077 0.000 0.784 59 G HN 0.388 nan 8.290 nan 0.000 0.535 60 T N -2.911 111.697 114.554 0.089 0.000 3.037 60 T HA 0.114 4.464 4.350 -0.000 0.000 0.251 60 T C 1.239 175.984 174.700 0.075 0.000 1.079 60 T CA 0.652 62.794 62.100 0.069 0.000 1.067 60 T CB -0.058 68.844 68.868 0.057 0.000 0.948 60 T HN 0.230 nan 8.240 nan 0.000 0.496 61 N N 0.353 119.133 118.700 0.133 0.000 2.741 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 61 N C -0.324 175.215 175.510 0.049 0.000 1.112 61 N CA 0.874 53.976 53.050 0.086 0.000 0.750 61 N CB -1.766 36.710 38.487 -0.019 0.000 1.119 61 N HN 0.787 nan 8.380 nan 0.000 0.561 62 V N -2.393 117.592 119.914 0.117 0.000 2.581 62 V HA 0.719 4.839 4.120 -0.000 0.000 0.303 62 V C 0.573 176.765 176.094 0.163 0.000 1.041 62 V CA -0.872 61.483 62.300 0.092 0.000 0.907 62 V CB 1.984 33.835 31.823 0.047 0.000 0.994 62 V HN -0.053 nan 8.190 nan 0.000 0.442 63 V N 6.348 126.357 119.914 0.158 0.000 2.529 63 V HA 0.230 4.350 4.120 -0.000 0.000 0.292 63 V C 0.924 177.068 176.094 0.085 0.000 1.028 63 V CA 0.573 62.989 62.300 0.193 0.000 1.074 63 V CB 0.408 32.352 31.823 0.203 0.000 0.958 63 V HN 1.137 nan 8.190 nan 0.000 0.481 64 N N 2.644 121.356 118.700 0.019 0.000 2.184 64 N HA 0.094 4.834 4.740 -0.000 0.000 0.234 64 N C -0.079 175.148 175.510 -0.472 0.000 1.282 64 N CA -0.308 52.630 53.050 -0.186 0.000 0.877 64 N CB 0.396 38.757 38.487 -0.210 0.000 1.184 64 N HN 0.679 nan 8.380 nan 0.000 0.510 65 H N -0.466 118.677 119.070 0.122 0.000 2.821 65 H HA 0.399 4.955 4.556 0.000 0.000 0.373 65 H C -0.690 174.697 175.328 0.098 0.000 1.165 65 H CA -0.718 55.391 56.048 0.102 0.000 1.154 65 H CB 2.658 32.490 29.762 0.116 0.000 1.765 65 H HN -0.222 nan 8.280 nan 0.000 0.549 66 V N 4.229 124.262 119.914 0.199 0.000 2.455 66 V HA 0.117 4.237 4.120 -0.000 0.000 0.273 66 V C -1.990 174.073 176.094 -0.051 0.000 1.045 66 V CA -1.235 61.139 62.300 0.125 0.000 0.976 66 V CB 0.537 32.459 31.823 0.165 0.000 0.993 66 V HN 0.518 nan 8.190 nan 0.000 0.475 67 P HA 0.358 nan 4.420 nan 0.000 0.275 67 P C -0.992 176.175 177.300 -0.222 0.000 1.227 67 P CA -0.041 62.997 63.100 -0.105 0.000 0.781 67 P CB 0.428 32.185 31.700 0.094 0.000 0.906 68 H N -1.115 118.056 119.070 0.168 0.000 2.797 68 H HA 0.452 5.008 4.556 -0.000 0.000 0.372 68 H C -0.479 174.879 175.328 0.051 0.000 1.168 68 H CA -1.359 54.753 56.048 0.106 0.000 1.163 68 H CB 0.698 30.486 29.762 0.043 0.000 1.778 68 H HN 0.000 nan 8.280 nan 0.000 0.551 69 V N 1.515 121.501 119.914 0.121 0.000 2.740 69 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 69 V C 0.955 177.077 176.094 0.048 0.000 1.054 69 V CA 1.220 63.527 62.300 0.011 0.000 1.106 69 V CB 0.571 32.410 31.823 0.027 0.000 0.957 69 V HN 1.115 nan 8.190 nan 0.000 0.486 70 G N 0.000 108.795 108.800 -0.008 0.000 5.446 70 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 70 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 70 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925