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 3aai_1_B DATA FIRST_RESID 5 DATA SEQUENCE HLHLDPKVRE EARRRLLSAK GHLEGILRXL EDEKVYCVDV LKQLKAVEGA DATA SEQUENCE LDRVGEXVLR AHLKDHVAXX XXXXXXXXIV EELXEAL 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.367 175.328 0.064 0.000 0.993 5 H CA 0.000 56.084 56.048 0.060 0.000 1.023 5 H CB 0.000 29.818 29.762 0.094 0.000 1.292 6 L N 1.317 122.604 121.223 0.107 0.000 2.464 6 L HA 0.353 4.692 4.340 -0.001 0.000 0.266 6 L C -1.102 175.833 176.870 0.109 0.000 0.965 6 L CA -0.585 54.298 54.840 0.072 0.000 0.833 6 L CB 1.460 43.587 42.059 0.113 0.000 1.296 6 L HN 0.348 nan 8.230 nan 0.000 0.405 7 H N 4.743 123.811 119.070 -0.003 0.000 2.923 7 H HA 0.334 4.890 4.556 -0.001 0.000 0.251 7 H C -0.260 175.072 175.328 0.007 0.000 1.741 7 H CA -0.981 55.068 56.048 0.002 0.000 1.387 7 H CB 0.417 30.173 29.762 -0.010 0.000 1.740 7 H HN 0.642 nan 8.280 nan 0.000 0.544 8 L N 3.470 124.824 121.223 0.218 0.000 2.559 8 L HA -0.095 4.245 4.340 -0.001 0.000 0.282 8 L C 0.393 177.341 176.870 0.129 0.000 1.232 8 L CA 0.467 55.390 54.840 0.139 0.000 0.885 8 L CB 0.296 42.419 42.059 0.106 0.000 1.131 8 L HN 0.638 nan 8.230 nan 0.000 0.498 9 D N 6.545 126.977 120.400 0.054 0.000 2.472 9 D HA -0.004 4.636 4.640 -0.001 0.000 0.248 9 D C -1.679 174.645 176.300 0.040 0.000 1.174 9 D CA -1.347 52.663 54.000 0.018 0.000 0.883 9 D CB 1.293 42.095 40.800 0.003 0.000 1.149 9 D HN 0.390 nan 8.370 nan 0.000 0.488 10 P HA -0.223 nan 4.420 nan 0.000 0.218 10 P C 1.276 178.594 177.300 0.030 0.000 1.152 10 P CA 1.595 64.723 63.100 0.047 0.000 0.857 10 P CB 0.151 31.874 31.700 0.039 0.000 0.787 11 K N -0.133 120.279 120.400 0.019 0.000 2.032 11 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 11 K C 1.754 178.366 176.600 0.019 0.000 1.048 11 K CA 1.776 58.072 56.287 0.015 0.000 0.927 11 K CB -0.620 31.884 32.500 0.008 0.000 0.712 11 K HN -0.049 nan 8.250 nan 0.000 0.441 12 V N 1.388 121.317 119.914 0.024 0.000 2.379 12 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 12 V C 2.627 178.740 176.094 0.031 0.000 1.044 12 V CA 2.020 64.336 62.300 0.028 0.000 1.036 12 V CB -0.647 31.196 31.823 0.033 0.000 0.664 12 V HN 0.432 nan 8.190 nan 0.000 0.453 13 R N 0.323 120.846 120.500 0.038 0.000 2.080 13 R HA -0.204 4.136 4.340 -0.001 0.000 0.236 13 R C 2.284 178.602 176.300 0.029 0.000 1.137 13 R CA 1.969 58.093 56.100 0.039 0.000 0.943 13 R CB -0.266 30.064 30.300 0.050 0.000 0.846 13 R HN 0.428 nan 8.270 nan 0.000 0.431 14 E N 0.219 120.435 120.200 0.027 0.000 2.204 14 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 14 E C 1.800 178.410 176.600 0.017 0.000 0.989 14 E CA 1.039 57.452 56.400 0.021 0.000 0.824 14 E CB -0.048 29.663 29.700 0.018 0.000 0.756 14 E HN 0.383 nan 8.360 nan 0.000 0.477 15 E N 0.800 121.010 120.200 0.018 0.000 2.072 15 E HA -0.017 4.332 4.350 -0.001 0.000 0.190 15 E C 1.853 178.463 176.600 0.016 0.000 0.982 15 E CA 1.222 57.632 56.400 0.015 0.000 0.803 15 E CB -0.214 29.495 29.700 0.015 0.000 0.755 15 E HN 0.159 nan 8.360 nan 0.000 0.453 16 A N 0.658 123.490 122.820 0.020 0.000 1.930 16 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 16 A C 2.247 179.841 177.584 0.018 0.000 1.175 16 A CA 1.574 53.623 52.037 0.020 0.000 0.627 16 A CB -0.510 18.504 19.000 0.024 0.000 0.815 16 A HN 0.216 nan 8.150 nan 0.000 0.443 17 R N -0.501 120.010 120.500 0.018 0.000 2.073 17 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 17 R C 2.449 178.757 176.300 0.014 0.000 1.134 17 R CA 1.653 57.763 56.100 0.016 0.000 0.952 17 R CB -0.292 30.018 30.300 0.016 0.000 0.850 17 R HN 0.528 nan 8.270 nan 0.000 0.433 18 R N 0.287 120.794 120.500 0.013 0.000 2.073 18 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 18 R C 2.297 178.603 176.300 0.010 0.000 1.134 18 R CA 1.820 57.926 56.100 0.010 0.000 0.952 18 R CB -0.073 30.232 30.300 0.008 0.000 0.850 18 R HN 0.227 nan 8.270 nan 0.000 0.433 19 R N 0.063 120.569 120.500 0.011 0.000 2.120 19 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 19 R C 2.340 178.651 176.300 0.018 0.000 1.123 19 R CA 1.215 57.323 56.100 0.012 0.000 0.975 19 R CB -0.214 30.093 30.300 0.013 0.000 0.866 19 R HN 0.287 nan 8.270 nan 0.000 0.446 20 L N 0.341 121.575 121.223 0.018 0.000 2.109 20 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 20 L C 2.284 179.167 176.870 0.022 0.000 1.086 20 L CA 0.913 55.765 54.840 0.021 0.000 0.760 20 L CB -0.317 41.753 42.059 0.017 0.000 0.910 20 L HN 0.209 nan 8.230 nan 0.000 0.437 21 L N -0.303 120.931 121.223 0.018 0.000 2.042 21 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 21 L C 2.882 179.766 176.870 0.023 0.000 1.076 21 L CA 1.702 56.553 54.840 0.018 0.000 0.749 21 L CB -0.509 41.558 42.059 0.013 0.000 0.893 21 L HN 0.401 nan 8.230 nan 0.000 0.432 22 S N -0.254 115.458 115.700 0.020 0.000 2.383 22 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 22 S C 2.168 176.798 174.600 0.050 0.000 1.026 22 S CA 0.722 58.934 58.200 0.019 0.000 0.981 22 S CB -0.463 62.737 63.200 -0.001 0.000 0.818 22 S HN 0.355 nan 8.310 nan 0.000 0.472 23 A N 2.450 125.303 122.820 0.055 0.000 1.877 23 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 23 A C 2.245 179.880 177.584 0.085 0.000 1.186 23 A CA 1.829 53.918 52.037 0.086 0.000 0.620 23 A CB -0.760 18.274 19.000 0.057 0.000 0.822 23 A HN 0.589 nan 8.150 nan 0.000 0.443 24 K N -0.720 119.711 120.400 0.052 0.000 2.057 24 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 24 K C 2.029 178.659 176.600 0.050 0.000 1.049 24 K CA 1.341 57.652 56.287 0.039 0.000 0.931 24 K CB -0.522 31.993 32.500 0.025 0.000 0.714 24 K HN 0.392 nan 8.250 nan 0.000 0.440 25 G N -0.313 108.522 108.800 0.059 0.000 2.418 25 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 25 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 25 G C 1.375 176.342 174.900 0.112 0.000 1.158 25 G CA 1.110 46.248 45.100 0.062 0.000 0.771 25 G HN 0.503 nan 8.290 nan 0.000 0.545 26 H N -0.691 118.379 119.070 0.001 0.000 2.389 26 H HA 0.015 4.571 4.556 -0.001 0.000 0.299 26 H C 2.447 177.775 175.328 0.000 0.000 1.081 26 H CA 0.768 56.817 56.048 0.001 0.000 1.345 26 H CB 0.175 29.938 29.762 0.002 0.000 1.393 26 H HN 0.283 nan 8.280 nan 0.000 0.520 27 L N 1.409 122.645 121.223 0.022 0.000 2.156 27 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 27 L C 1.855 178.706 176.870 -0.032 0.000 1.095 27 L CA 1.562 56.369 54.840 -0.055 0.000 0.770 27 L CB -0.334 41.710 42.059 -0.025 0.000 0.914 27 L HN 0.259 nan 8.230 nan 0.000 0.439 28 E N -0.998 119.204 120.200 0.003 0.000 2.204 28 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 28 E C 2.052 178.655 176.600 0.004 0.000 0.989 28 E CA 0.745 57.148 56.400 0.004 0.000 0.824 28 E CB -0.332 29.376 29.700 0.014 0.000 0.756 28 E HN 0.648 nan 8.360 nan 0.000 0.477 29 G N 1.343 110.154 108.800 0.018 0.000 2.394 29 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.215 29 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.215 29 G C 1.596 176.489 174.900 -0.011 0.000 1.165 29 G CA 0.261 45.377 45.100 0.026 0.000 0.784 29 G HN 0.101 nan 8.290 nan 0.000 0.535 30 I N 0.403 120.939 120.570 -0.057 0.000 2.226 30 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 30 I C 2.687 178.776 176.117 -0.047 0.000 1.100 30 I CA 0.663 61.918 61.300 -0.076 0.000 1.374 30 I CB -0.263 37.662 38.000 -0.126 0.000 1.057 30 I HN 0.114 nan 8.210 nan 0.000 0.413 31 L N 0.282 121.482 121.223 -0.038 0.000 2.079 31 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 31 L C 1.776 178.633 176.870 -0.021 0.000 1.081 31 L CA 1.112 55.936 54.840 -0.027 0.000 0.752 31 L CB -0.477 41.570 42.059 -0.020 0.000 0.896 31 L HN 0.210 nan 8.230 nan 0.000 0.433 35 E N 0.335 120.519 120.200 -0.027 0.000 2.400 35 E HA 0.034 4.384 4.350 -0.001 0.000 0.195 35 E C -0.160 176.423 176.600 -0.029 0.000 1.012 35 E CA 0.065 56.451 56.400 -0.024 0.000 0.875 35 E CB 0.504 30.192 29.700 -0.019 0.000 0.859 35 E HN 0.347 nan 8.360 nan 0.000 0.498 36 D N 0.354 120.731 120.400 -0.039 0.000 2.344 36 D HA 0.057 4.696 4.640 -0.001 0.000 0.244 36 D C 1.107 177.377 176.300 -0.051 0.000 1.134 36 D CA 0.433 54.404 54.000 -0.048 0.000 0.930 36 D CB 0.967 41.727 40.800 -0.067 0.000 1.175 36 D HN 0.185 nan 8.370 nan 0.000 0.437 37 E N 0.107 120.277 120.200 -0.051 0.000 2.340 37 E HA 0.056 4.405 4.350 -0.001 0.000 0.194 37 E C 1.432 177.996 176.600 -0.060 0.000 0.996 37 E CA 0.901 57.275 56.400 -0.043 0.000 0.869 37 E CB -0.473 29.210 29.700 -0.028 0.000 0.835 37 E HN 0.423 nan 8.360 nan 0.000 0.493 38 K N 0.472 120.808 120.400 -0.106 0.000 2.675 38 K HA 0.630 4.950 4.320 -0.001 0.000 0.213 38 K C 0.492 176.875 176.600 -0.362 0.000 1.074 38 K CA 0.349 56.531 56.287 -0.175 0.000 1.172 38 K CB -0.557 31.839 32.500 -0.173 0.000 0.927 38 K HN 0.517 nan 8.250 nan 0.000 0.471 39 V N 1.480 121.257 119.914 -0.228 0.000 2.637 39 V HA 0.430 4.550 4.120 -0.001 0.000 0.296 39 V C -0.745 175.266 176.094 -0.139 0.000 1.046 39 V CA -0.520 61.640 62.300 -0.233 0.000 1.066 39 V CB 0.176 31.939 31.823 -0.100 0.000 0.968 39 V HN 0.544 nan 8.190 nan 0.000 0.483 40 Y N 4.894 125.193 120.300 -0.002 0.000 2.334 40 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 40 Y C 1.430 177.327 175.900 -0.004 0.000 1.130 40 Y CA -1.069 57.030 58.100 -0.002 0.000 1.163 40 Y CB 0.797 39.257 38.460 0.000 0.000 1.207 40 Y HN 0.737 nan 8.280 nan 0.000 0.471 41 C N 0.492 119.895 119.300 0.171 0.000 2.398 41 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 41 C C 2.598 177.630 174.990 0.070 0.000 1.222 41 C CA 1.064 60.133 59.018 0.085 0.000 1.746 41 C CB -0.979 26.794 27.740 0.055 0.000 2.039 41 C HN 0.844 nan 8.230 nan 0.000 0.470 42 V N 1.208 121.167 119.914 0.075 0.000 2.392 42 V HA -0.226 3.894 4.120 -0.001 0.000 0.249 42 V C 2.159 178.291 176.094 0.064 0.000 1.059 42 V CA 2.203 64.534 62.300 0.052 0.000 1.051 42 V CB -0.677 31.165 31.823 0.031 0.000 0.658 42 V HN 0.552 nan 8.190 nan 0.000 0.455 43 D N -0.040 120.421 120.400 0.101 0.000 2.117 43 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 43 D C 2.211 178.534 176.300 0.039 0.000 0.982 43 D CA 1.348 55.396 54.000 0.080 0.000 0.828 43 D CB -0.125 40.734 40.800 0.097 0.000 0.967 43 D HN 0.353 nan 8.370 nan 0.000 0.464 44 V N 1.655 121.587 119.914 0.030 0.000 2.295 44 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 44 V C 2.733 178.824 176.094 -0.005 0.000 1.049 44 V CA 1.193 63.493 62.300 -0.000 0.000 1.024 44 V CB -0.569 31.255 31.823 0.002 0.000 0.648 44 V HN 0.189 nan 8.190 nan 0.000 0.447 45 L N -0.577 120.652 121.223 0.010 0.000 2.042 45 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 45 L C 2.618 179.494 176.870 0.009 0.000 1.076 45 L CA 1.766 56.610 54.840 0.007 0.000 0.749 45 L CB -0.692 41.375 42.059 0.012 0.000 0.893 45 L HN 0.313 nan 8.230 nan 0.000 0.432 46 K N -0.544 119.868 120.400 0.020 0.000 2.025 46 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 46 K C 2.244 178.864 176.600 0.033 0.000 1.049 46 K CA 1.017 57.322 56.287 0.030 0.000 0.933 46 K CB -0.073 32.452 32.500 0.042 0.000 0.714 46 K HN 0.235 nan 8.250 nan 0.000 0.438 47 Q N 0.788 120.596 119.800 0.012 0.000 2.167 47 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 47 Q C 2.208 178.147 176.000 -0.101 0.000 0.970 47 Q CA 1.096 56.878 55.803 -0.034 0.000 0.855 47 Q CB -0.205 28.464 28.738 -0.114 0.000 0.911 47 Q HN 0.351 nan 8.270 nan 0.000 0.438 48 L N 0.539 121.720 121.223 -0.070 0.000 2.056 48 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 48 L C 2.270 179.129 176.870 -0.018 0.000 1.078 48 L CA 0.979 55.783 54.840 -0.060 0.000 0.749 48 L CB -0.349 41.687 42.059 -0.038 0.000 0.901 48 L HN 0.082 nan 8.230 nan 0.000 0.433 49 K N 0.182 120.584 120.400 0.004 0.000 2.147 49 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 49 K C 2.118 178.744 176.600 0.042 0.000 1.049 49 K CA 1.434 57.733 56.287 0.020 0.000 0.936 49 K CB -0.434 32.080 32.500 0.023 0.000 0.722 49 K HN 0.301 nan 8.250 nan 0.000 0.446 50 A N 0.851 123.715 122.820 0.074 0.000 1.898 50 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 50 A C 2.488 180.160 177.584 0.148 0.000 1.181 50 A CA 1.288 53.408 52.037 0.138 0.000 0.620 50 A CB -0.534 18.642 19.000 0.294 0.000 0.819 50 A HN 0.050 nan 8.150 nan 0.000 0.442 51 V N 0.393 120.375 119.914 0.113 0.000 2.343 51 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 51 V C 2.394 178.520 176.094 0.053 0.000 1.051 51 V CA 2.287 64.642 62.300 0.092 0.000 1.036 51 V CB -0.878 30.944 31.823 -0.002 0.000 0.654 51 V HN 0.638 nan 8.190 nan 0.000 0.451 52 E N 0.363 120.582 120.200 0.032 0.000 2.077 52 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 52 E C 2.346 178.963 176.600 0.027 0.000 0.989 52 E CA 1.234 57.648 56.400 0.022 0.000 0.800 52 E CB -0.505 29.203 29.700 0.014 0.000 0.746 52 E HN 0.652 nan 8.360 nan 0.000 0.452 53 G N 1.275 110.096 108.800 0.035 0.000 2.422 53 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 53 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 53 G C 1.680 176.599 174.900 0.030 0.000 1.146 53 G CA 0.866 45.985 45.100 0.031 0.000 0.769 53 G HN 0.344 nan 8.290 nan 0.000 0.547 54 A N 0.384 123.228 122.820 0.040 0.000 1.968 54 A HA 0.209 4.529 4.320 -0.001 0.000 0.217 54 A C 2.395 179.995 177.584 0.028 0.000 1.169 54 A CA 0.932 52.990 52.037 0.035 0.000 0.638 54 A CB -0.272 18.756 19.000 0.048 0.000 0.812 54 A HN 0.350 nan 8.150 nan 0.000 0.446 55 L N -0.571 120.668 121.223 0.027 0.000 2.093 55 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 55 L C 1.942 178.821 176.870 0.015 0.000 1.085 55 L CA 1.221 56.073 54.840 0.019 0.000 0.755 55 L CB -0.672 41.397 42.059 0.016 0.000 0.904 55 L HN 0.269 nan 8.230 nan 0.000 0.435 56 D N 0.330 120.740 120.400 0.016 0.000 2.144 56 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 56 D C 2.336 178.645 176.300 0.014 0.000 0.984 56 D CA 1.107 55.115 54.000 0.013 0.000 0.834 56 D CB -0.055 40.753 40.800 0.013 0.000 0.955 56 D HN 0.285 nan 8.370 nan 0.000 0.465 57 R N 0.228 120.737 120.500 0.016 0.000 2.081 57 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 57 R C 2.381 178.691 176.300 0.017 0.000 1.131 57 R CA 0.675 56.785 56.100 0.016 0.000 0.960 57 R CB -0.420 29.889 30.300 0.015 0.000 0.856 57 R HN 0.087 nan 8.270 nan 0.000 0.436 58 V N 0.468 120.393 119.914 0.017 0.000 2.515 58 V HA -0.116 4.003 4.120 -0.001 0.000 0.250 58 V C 2.347 178.451 176.094 0.018 0.000 1.058 58 V CA 2.030 64.340 62.300 0.018 0.000 1.064 58 V CB -0.675 31.159 31.823 0.017 0.000 0.675 58 V HN 0.549 nan 8.190 nan 0.000 0.461 59 G N -0.403 108.405 108.800 0.014 0.000 2.402 59 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.216 59 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.216 59 G C 0.745 175.655 174.900 0.018 0.000 1.162 59 G CA 0.118 45.225 45.100 0.011 0.000 0.777 59 G HN 0.552 nan 8.290 nan 0.000 0.539 63 L N 1.573 122.837 121.223 0.067 0.000 2.027 63 L HA 0.040 4.379 4.340 -0.001 0.000 0.206 63 L C 2.364 179.308 176.870 0.123 0.000 1.074 63 L CA 2.885 57.781 54.840 0.094 0.000 0.745 63 L CB -0.701 41.391 42.059 0.055 0.000 0.898 63 L HN 0.361 nan 8.230 nan 0.000 0.433 64 R N -0.488 120.061 120.500 0.082 0.000 2.091 64 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 64 R C 2.107 178.455 176.300 0.079 0.000 1.136 64 R CA 1.559 57.701 56.100 0.069 0.000 0.959 64 R CB -0.408 29.920 30.300 0.047 0.000 0.856 64 R HN 0.526 nan 8.270 nan 0.000 0.437 65 A N -0.269 122.606 122.820 0.091 0.000 1.930 65 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 65 A C 1.944 179.605 177.584 0.128 0.000 1.175 65 A CA 1.736 53.827 52.037 0.090 0.000 0.627 65 A CB -0.769 18.284 19.000 0.088 0.000 0.815 65 A HN 0.614 nan 8.150 nan 0.000 0.443 66 H N -0.057 119.064 119.070 0.084 0.000 2.321 66 H HA -0.002 4.554 4.556 -0.001 0.000 0.300 66 H C 1.765 177.194 175.328 0.169 0.000 1.087 66 H CA 1.967 58.100 56.048 0.142 0.000 1.319 66 H CB -0.248 29.583 29.762 0.116 0.000 1.379 66 H HN 0.355 nan 8.280 nan 0.000 0.501 67 L N 0.225 121.519 121.223 0.117 0.000 1.994 67 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 67 L C 2.583 179.463 176.870 0.016 0.000 1.071 67 L CA 1.705 56.576 54.840 0.051 0.000 0.745 67 L CB -0.429 41.676 42.059 0.076 0.000 0.892 67 L HN 0.271 nan 8.230 nan 0.000 0.431 68 K N -0.157 120.255 120.400 0.019 0.000 2.089 68 K HA -0.281 4.039 4.320 -0.001 0.000 0.210 68 K C 1.725 178.304 176.600 -0.035 0.000 1.048 68 K CA 2.097 58.383 56.287 -0.002 0.000 0.926 68 K CB -0.310 32.192 32.500 0.003 0.000 0.714 68 K HN 0.314 nan 8.250 nan 0.000 0.448 69 D N 0.390 120.753 120.400 -0.061 0.000 2.088 69 D HA -0.195 4.444 4.640 -0.001 0.000 0.191 69 D C 1.802 177.974 176.300 -0.213 0.000 0.992 69 D CA 1.512 55.422 54.000 -0.149 0.000 0.831 69 D CB -0.099 40.587 40.800 -0.190 0.000 0.973 69 D HN 0.255 nan 8.370 nan 0.000 0.447 70 H N -0.728 118.237 119.070 -0.174 0.000 2.521 70 H HA -0.014 4.541 4.556 -0.000 0.000 0.286 70 H C 2.161 177.441 175.328 -0.080 0.000 1.034 70 H CA 0.707 56.669 56.048 -0.142 0.000 1.278 70 H CB 0.242 29.874 29.762 -0.218 0.000 1.386 70 H HN 0.140 nan 8.280 nan 0.000 0.567 71 V N 1.035 120.962 119.914 0.021 0.000 2.407 71 V HA -0.072 4.047 4.120 -0.001 0.000 0.245 71 V C 1.825 177.914 176.094 -0.008 0.000 1.041 71 V CA 0.815 63.123 62.300 0.014 0.000 1.040 71 V CB -0.622 31.206 31.823 0.009 0.000 0.671 71 V HN 0.371 nan 8.190 nan 0.000 0.455 84 V N 1.793 121.691 119.914 -0.027 0.000 2.332 84 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 84 V C 2.919 179.005 176.094 -0.014 0.000 1.055 84 V CA 2.949 65.241 62.300 -0.013 0.000 1.038 84 V CB -1.268 30.553 31.823 -0.004 0.000 0.651 84 V HN 0.653 nan 8.190 nan 0.000 0.450 85 E N 0.050 120.241 120.200 -0.015 0.000 2.051 85 E HA -0.285 4.065 4.350 -0.001 0.000 0.192 85 E C 2.168 178.753 176.600 -0.025 0.000 0.991 85 E CA 2.106 58.496 56.400 -0.016 0.000 0.799 85 E CB -0.998 28.694 29.700 -0.013 0.000 0.748 85 E HN 0.812 nan 8.360 nan 0.000 0.449 86 E N 0.004 120.184 120.200 -0.033 0.000 2.077 86 E HA 0.192 4.542 4.350 -0.001 0.000 0.193 86 E C 1.561 178.125 176.600 -0.060 0.000 0.989 86 E CA 1.036 57.406 56.400 -0.049 0.000 0.800 86 E CB -0.712 28.953 29.700 -0.059 0.000 0.746 86 E HN 0.533 nan 8.360 nan 0.000 0.452 90 A N 1.795 124.587 122.820 -0.047 0.000 2.016 90 A HA 0.226 4.545 4.320 -0.001 0.000 0.217 90 A C 1.256 178.815 177.584 -0.040 0.000 1.162 90 A CA 0.303 52.308 52.037 -0.053 0.000 0.662 90 A CB -0.303 18.646 19.000 -0.085 0.000 0.812 90 A HN 0.198 nan 8.150 nan 0.000 0.450 91 L N 0.000 121.203 121.223 -0.033 0.000 2.949 91 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 91 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 91 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502