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 1pyi_1_B DATA FIRST_RESID 30 DATA SEQUENCE SRTACKRCRL KKIKCDQEFP SCKRCAKLEV PCVSLDPATG KDVPRSYVFF DATA SEQUENCE LEDRLAVMMR VLKEYGVDPT 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 30 S HA 0.000 nan 4.470 nan 0.000 0.000 30 S C 0.000 174.605 174.600 0.008 0.000 0.000 30 S CA 0.000 58.205 58.200 0.008 0.000 0.000 30 S CB 0.000 63.203 63.200 0.005 0.000 0.000 31 R N 2.065 122.570 120.500 0.008 0.000 2.115 31 R HA 0.234 4.574 4.340 -0.000 0.000 0.230 31 R C -0.335 175.971 176.300 0.010 0.000 1.111 31 R CA 2.045 58.149 56.100 0.007 0.000 0.976 31 R CB -0.131 30.170 30.300 0.003 0.000 0.870 31 R HN 0.383 nan 8.270 nan 0.000 0.445 32 T N -0.308 114.256 114.554 0.016 0.000 3.798 32 T HA 0.508 4.858 4.350 -0.000 0.000 0.339 32 T C -1.756 172.959 174.700 0.024 0.000 0.967 32 T CA -0.285 61.826 62.100 0.019 0.000 1.046 32 T CB 1.296 70.177 68.868 0.021 0.000 1.092 32 T HN 0.289 nan 8.240 nan 0.000 0.465 33 A N 2.300 125.130 122.820 0.017 0.000 2.310 33 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 33 A C 1.116 178.708 177.584 0.014 0.000 1.147 33 A CA -0.713 51.334 52.037 0.016 0.000 0.818 33 A CB -0.156 18.850 19.000 0.010 0.000 1.096 33 A HN 1.207 nan 8.150 nan 0.000 0.495 34 C N 1.844 121.153 119.300 0.015 0.000 2.767 34 C HA 0.286 4.746 4.460 -0.000 0.000 0.353 34 C C 1.842 176.835 174.990 0.005 0.000 1.376 34 C CA -0.302 58.723 59.018 0.011 0.000 2.284 34 C CB -0.223 27.522 27.740 0.009 0.000 2.535 34 C HN 1.075 nan 8.230 nan 0.000 0.745 35 K N 1.154 121.555 120.400 0.002 0.000 1.970 35 K HA -0.231 4.089 4.320 -0.000 0.000 0.225 35 K C 2.542 179.141 176.600 -0.002 0.000 1.045 35 K CA 2.520 58.806 56.287 -0.002 0.000 1.002 35 K CB -0.496 32.002 32.500 -0.004 0.000 0.743 35 K HN 0.897 nan 8.250 nan 0.000 0.445 36 R N 0.697 121.196 120.500 -0.002 0.000 2.179 36 R HA -0.266 4.074 4.340 -0.000 0.000 0.238 36 R C 2.361 178.660 176.300 -0.001 0.000 1.119 36 R CA 2.860 58.959 56.100 -0.002 0.000 0.915 36 R CB -1.657 28.641 30.300 -0.003 0.000 0.870 36 R HN 0.491 nan 8.270 nan 0.000 0.432 37 C N 0.680 119.980 119.300 -0.000 0.000 2.401 37 C HA -0.077 4.383 4.460 -0.000 0.000 0.276 37 C C 2.932 177.922 174.990 0.000 0.000 1.233 37 C CA 1.084 60.102 59.018 0.001 0.000 1.753 37 C CB -1.531 26.210 27.740 0.002 0.000 2.029 37 C HN 0.714 nan 8.230 nan 0.000 0.478 38 R N 1.392 121.892 120.500 0.001 0.000 2.096 38 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 38 R C 1.965 178.264 176.300 -0.001 0.000 1.127 38 R CA 1.589 57.689 56.100 -0.000 0.000 0.968 38 R CB -0.363 29.937 30.300 -0.000 0.000 0.861 38 R HN 0.560 nan 8.270 nan 0.000 0.440 39 L N 0.078 121.299 121.223 -0.002 0.000 2.179 39 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 39 L C 2.262 179.131 176.870 -0.002 0.000 1.096 39 L CA 0.909 55.748 54.840 -0.002 0.000 0.779 39 L CB -0.243 41.814 42.059 -0.003 0.000 0.922 39 L HN 0.075 nan 8.230 nan 0.000 0.443 40 K N 0.718 121.117 120.400 -0.002 0.000 2.365 40 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 40 K C 0.177 176.777 176.600 -0.001 0.000 1.045 40 K CA 0.332 56.618 56.287 -0.001 0.000 0.962 40 K CB 0.044 32.544 32.500 -0.001 0.000 0.759 40 K HN 0.005 nan 8.250 nan 0.000 0.469 41 K N 0.365 120.764 120.400 -0.001 0.000 3.239 41 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 41 K C -0.730 175.870 176.600 -0.000 0.000 1.049 41 K CA 1.051 57.338 56.287 -0.001 0.000 0.769 41 K CB -2.190 30.310 32.500 -0.001 0.000 1.305 41 K HN 0.436 nan 8.250 nan 0.000 0.469 42 I N -3.710 116.860 120.570 0.000 0.000 2.913 42 I HA 0.401 4.571 4.170 -0.000 0.000 0.302 42 I C -0.158 175.960 176.117 0.001 0.000 1.246 42 I CA -1.394 59.906 61.300 0.000 0.000 1.010 42 I CB 1.947 39.947 38.000 -0.000 0.000 1.259 42 I HN -0.134 nan 8.210 nan 0.000 0.434 43 K N 2.917 123.318 120.400 0.001 0.000 2.472 43 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 43 K C -0.915 175.687 176.600 0.003 0.000 1.028 43 K CA 0.065 56.353 56.287 0.002 0.000 1.045 43 K CB 0.577 33.078 32.500 0.002 0.000 0.902 43 K HN 0.808 nan 8.250 nan 0.000 0.478 44 C N 5.694 124.997 119.300 0.005 0.000 2.239 44 C HA 0.178 4.638 4.460 -0.000 0.000 0.323 44 C C 1.039 176.035 174.990 0.010 0.000 1.205 44 C CA -0.781 58.241 59.018 0.007 0.000 1.584 44 C CB -1.040 26.706 27.740 0.009 0.000 2.201 44 C HN 0.935 nan 8.230 nan 0.000 0.475 45 D N 2.626 123.031 120.400 0.009 0.000 2.420 45 D HA -0.100 4.540 4.640 -0.000 0.000 0.233 45 D C 0.723 177.034 176.300 0.019 0.000 1.017 45 D CA 0.433 54.439 54.000 0.011 0.000 0.951 45 D CB -0.290 40.515 40.800 0.007 0.000 0.877 45 D HN 0.747 nan 8.370 nan 0.000 0.528 46 Q N -0.223 119.592 119.800 0.025 0.000 2.437 46 Q HA -0.195 4.145 4.340 -0.000 0.000 0.354 46 Q C -1.073 174.963 176.000 0.059 0.000 1.402 46 Q CA 0.807 56.635 55.803 0.041 0.000 1.020 46 Q CB -0.653 28.105 28.738 0.033 0.000 1.220 46 Q HN 0.463 nan 8.270 nan 0.000 0.368 47 E N -0.014 120.223 120.200 0.062 0.000 2.256 47 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 47 E C -1.066 175.601 176.600 0.110 0.000 0.892 47 E CA -0.865 55.583 56.400 0.079 0.000 0.775 47 E CB 1.064 30.787 29.700 0.037 0.000 1.207 47 E HN 0.167 nan 8.360 nan 0.000 0.420 48 F N 2.849 122.756 119.950 -0.071 0.000 2.410 48 F HA 0.364 4.891 4.527 -0.000 0.000 0.349 48 F C -1.441 174.274 175.800 -0.141 0.000 1.117 48 F CA -1.975 55.954 58.000 -0.118 0.000 1.104 48 F CB 1.202 40.112 39.000 -0.151 0.000 1.122 48 F HN 0.209 nan 8.300 nan 0.000 0.483 49 P HA 0.290 nan 4.420 nan 0.000 0.266 49 P C -1.390 175.499 177.300 -0.685 0.000 1.561 49 P CA 0.160 62.275 63.100 -1.641 0.000 1.089 49 P CB 0.631 31.436 31.700 -1.491 0.000 1.534 50 S N 0.131 115.634 115.700 -0.329 0.000 2.550 50 S HA 0.161 4.631 4.470 -0.000 0.000 0.274 50 S C -0.138 174.407 174.600 -0.093 0.000 1.110 50 S CA -0.934 57.166 58.200 -0.167 0.000 1.013 50 S CB -0.111 63.010 63.200 -0.132 0.000 1.152 50 S HN 0.384 nan 8.310 nan 0.000 0.450 51 C N 3.397 122.670 119.300 -0.044 0.000 2.502 51 C HA 0.234 4.694 4.460 -0.000 0.000 0.404 51 C C 2.085 177.062 174.990 -0.022 0.000 1.409 51 C CA -0.095 58.913 59.018 -0.018 0.000 1.648 51 C CB -0.688 27.051 27.740 -0.000 0.000 2.571 51 C HN 1.113 nan 8.230 nan 0.000 0.601 52 K N 1.908 122.298 120.400 -0.016 0.000 2.127 52 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 52 K C 2.565 179.157 176.600 -0.013 0.000 1.050 52 K CA 2.461 58.739 56.287 -0.015 0.000 0.929 52 K CB -0.297 32.197 32.500 -0.009 0.000 0.715 52 K HN 0.893 nan 8.250 nan 0.000 0.457 53 R N 0.355 120.850 120.500 -0.009 0.000 2.103 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 53 R C 2.243 178.537 176.300 -0.010 0.000 1.132 53 R CA 2.347 58.443 56.100 -0.008 0.000 0.925 53 R CB -0.721 29.576 30.300 -0.005 0.000 0.842 53 R HN 0.412 nan 8.270 nan 0.000 0.430 54 C N 0.380 119.673 119.300 -0.013 0.000 2.419 54 C HA -0.008 4.452 4.460 -0.000 0.000 0.281 54 C C 2.890 177.868 174.990 -0.020 0.000 1.336 54 C CA 0.429 59.437 59.018 -0.016 0.000 1.770 54 C CB -1.296 26.433 27.740 -0.019 0.000 1.929 54 C HN 0.687 nan 8.230 nan 0.000 0.509 55 A N 0.918 123.723 122.820 -0.025 0.000 1.841 55 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 55 A C 2.209 179.782 177.584 -0.019 0.000 1.195 55 A CA 1.665 53.686 52.037 -0.028 0.000 0.611 55 A CB -0.565 18.417 19.000 -0.031 0.000 0.835 55 A HN 0.619 nan 8.150 nan 0.000 0.443 56 K N -0.839 119.552 120.400 -0.015 0.000 2.001 56 K HA -0.187 4.133 4.320 -0.000 0.000 0.223 56 K C 1.868 178.462 176.600 -0.010 0.000 1.055 56 K CA 1.962 58.243 56.287 -0.011 0.000 0.965 56 K CB -0.521 31.974 32.500 -0.009 0.000 0.730 56 K HN 0.450 nan 8.250 nan 0.000 0.449 57 L N 1.051 122.269 121.223 -0.009 0.000 2.549 57 L HA -0.110 4.230 4.340 -0.000 0.000 0.229 57 L C -0.055 176.810 176.870 -0.008 0.000 1.158 57 L CA 0.940 55.776 54.840 -0.008 0.000 0.842 57 L CB -0.133 41.922 42.059 -0.007 0.000 0.952 57 L HN 0.353 nan 8.230 nan 0.000 0.452 58 E N -1.022 119.172 120.200 -0.011 0.000 2.513 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.257 58 E C -0.254 176.341 176.600 -0.009 0.000 1.098 58 E CA 0.324 56.717 56.400 -0.011 0.000 0.752 58 E CB -1.631 28.065 29.700 -0.008 0.000 1.324 58 E HN 0.210 nan 8.360 nan 0.000 0.403 59 V N 1.351 121.259 119.914 -0.010 0.000 2.398 59 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 59 V C -1.942 174.146 176.094 -0.011 0.000 1.026 59 V CA -2.115 60.180 62.300 -0.008 0.000 0.868 59 V CB 1.300 33.120 31.823 -0.006 0.000 0.982 59 V HN -0.001 nan 8.190 nan 0.000 0.443 60 P HA 0.018 nan 4.420 nan 0.000 0.265 60 P C -0.530 176.762 177.300 -0.014 0.000 1.187 60 P CA 0.163 63.257 63.100 -0.009 0.000 0.766 60 P CB 0.248 31.949 31.700 0.002 0.000 0.820 61 C N 5.168 124.453 119.300 -0.026 0.000 2.264 61 C HA 0.698 5.158 4.460 -0.000 0.000 0.324 61 C C -0.049 174.930 174.990 -0.018 0.000 1.267 61 C CA -0.371 58.632 59.018 -0.026 0.000 1.618 61 C CB -0.637 27.082 27.740 -0.034 0.000 2.278 61 C HN 0.539 nan 8.230 nan 0.000 0.499 62 V N 3.664 123.576 119.914 -0.003 0.000 3.102 62 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 62 V C -0.082 176.018 176.094 0.010 0.000 1.135 62 V CA -0.229 62.076 62.300 0.007 0.000 1.022 62 V CB 1.430 33.256 31.823 0.005 0.000 1.056 62 V HN 0.934 nan 8.190 nan 0.000 0.436 63 S N 1.083 116.793 115.700 0.017 0.000 2.694 63 S HA 0.847 5.317 4.470 -0.000 0.000 0.278 63 S C -0.772 173.825 174.600 -0.006 0.000 1.152 63 S CA -0.477 57.730 58.200 0.013 0.000 1.010 63 S CB 1.233 64.451 63.200 0.029 0.000 1.104 63 S HN 1.341 nan 8.310 nan 0.000 0.547 64 L N 1.888 123.106 121.223 -0.009 0.000 2.438 64 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 64 L C -1.092 175.762 176.870 -0.026 0.000 0.972 64 L CA -0.338 54.491 54.840 -0.019 0.000 0.831 64 L CB 1.927 43.978 42.059 -0.013 0.000 1.273 64 L HN 0.597 nan 8.230 nan 0.000 0.405 65 D N 7.044 127.420 120.400 -0.039 0.000 2.342 65 D HA 0.157 4.797 4.640 -0.000 0.000 0.260 65 D C -1.721 174.558 176.300 -0.035 0.000 1.278 65 D CA -1.222 52.750 54.000 -0.046 0.000 0.910 65 D CB 1.704 42.467 40.800 -0.063 0.000 1.079 65 D HN 0.468 nan 8.370 nan 0.000 0.496 66 P HA -0.145 nan 4.420 nan 0.000 0.217 66 P C 1.072 178.358 177.300 -0.023 0.000 1.150 66 P CA 0.843 63.930 63.100 -0.022 0.000 0.832 66 P CB 0.291 31.980 31.700 -0.019 0.000 0.787 67 A N 0.420 123.223 122.820 -0.028 0.000 1.841 67 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 67 A C 2.440 180.008 177.584 -0.028 0.000 1.195 67 A CA 2.964 54.985 52.037 -0.027 0.000 0.611 67 A CB -1.880 17.101 19.000 -0.032 0.000 0.835 67 A HN 0.386 nan 8.150 nan 0.000 0.443 68 T N -4.481 110.053 114.554 -0.034 0.000 2.978 68 T HA 0.342 4.692 4.350 -0.000 0.000 0.262 68 T C 1.617 176.300 174.700 -0.027 0.000 1.063 68 T CA 1.453 63.533 62.100 -0.033 0.000 1.140 68 T CB -0.212 68.631 68.868 -0.042 0.000 0.886 68 T HN 1.839 nan 8.240 nan 0.000 0.470 69 G N 1.068 109.851 108.800 -0.028 0.000 2.179 69 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 69 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 69 G C 0.136 175.021 174.900 -0.025 0.000 0.977 69 G CA 0.322 45.408 45.100 -0.023 0.000 0.641 69 G HN 0.783 nan 8.290 nan 0.000 0.533 70 K N 1.618 121.999 120.400 -0.032 0.000 2.258 70 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 70 K C 0.282 176.860 176.600 -0.037 0.000 1.007 70 K CA -0.645 55.621 56.287 -0.034 0.000 0.941 70 K CB 0.259 32.734 32.500 -0.042 0.000 0.966 70 K HN 0.162 nan 8.250 nan 0.000 0.480 71 D N 0.478 120.859 120.400 -0.032 0.000 2.357 71 D HA 0.309 4.949 4.640 -0.000 0.000 0.242 71 D C -0.564 175.706 176.300 -0.050 0.000 1.153 71 D CA -0.033 53.949 54.000 -0.031 0.000 0.918 71 D CB 0.879 41.667 40.800 -0.020 0.000 1.181 71 D HN 0.099 nan 8.370 nan 0.000 0.435 72 V N 1.865 121.748 119.914 -0.051 0.000 3.036 72 V HA 0.214 4.334 4.120 -0.000 0.000 0.288 72 V C -2.600 173.464 176.094 -0.050 0.000 1.407 72 V CA -1.419 60.829 62.300 -0.086 0.000 0.983 72 V CB 2.688 34.450 31.823 -0.102 0.000 1.128 72 V HN 0.439 nan 8.190 nan 0.000 0.439 73 P HA 0.261 nan 4.420 nan 0.000 0.276 73 P C 0.403 177.765 177.300 0.103 0.000 1.230 73 P CA -0.293 62.831 63.100 0.040 0.000 0.776 73 P CB 0.643 32.379 31.700 0.060 0.000 0.888 74 R N 0.839 121.417 120.500 0.129 0.000 2.185 74 R HA -0.087 4.253 4.340 -0.000 0.000 0.247 74 R C 0.775 177.255 176.300 0.300 0.000 1.159 74 R CA 1.067 57.281 56.100 0.190 0.000 0.988 74 R CB -1.236 29.185 30.300 0.202 0.000 0.871 74 R HN 0.551 nan 8.270 nan 0.000 0.458 75 S N -0.534 115.393 115.700 0.378 0.000 2.609 75 S HA 0.174 4.644 4.470 -0.000 0.000 0.250 75 S C 0.212 175.076 174.600 0.439 0.000 1.112 75 S CA -0.772 57.667 58.200 0.397 0.000 1.102 75 S CB 0.185 63.593 63.200 0.346 0.000 1.124 75 S HN 0.154 nan 8.310 nan 0.000 0.460 76 Y N 4.867 125.272 120.300 0.175 0.000 1.977 76 Y HA -0.294 4.256 4.550 -0.000 0.000 0.264 76 Y C 2.391 178.442 175.900 0.251 0.000 1.167 76 Y CA 3.094 61.300 58.100 0.177 0.000 1.102 76 Y CB -0.954 37.558 38.460 0.086 0.000 0.948 76 Y HN 0.639 nan 8.280 nan 0.000 0.489 77 V N -2.011 118.006 119.914 0.172 0.000 2.392 77 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 77 V C 2.227 178.361 176.094 0.065 0.000 1.059 77 V CA 1.931 64.249 62.300 0.029 0.000 1.051 77 V CB -1.663 30.190 31.823 0.050 0.000 0.658 77 V HN 0.355 nan 8.190 nan 0.000 0.455 78 F N 1.114 121.145 119.950 0.135 0.000 2.250 78 F HA -0.116 4.411 4.527 -0.000 0.000 0.301 78 F C 2.048 177.966 175.800 0.196 0.000 1.077 78 F CA 1.763 59.878 58.000 0.192 0.000 1.348 78 F CB -0.307 38.926 39.000 0.389 0.000 1.040 78 F HN 0.260 nan 8.300 nan 0.000 0.509 79 F N -0.427 119.582 119.950 0.098 0.000 2.416 79 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 79 F C 1.559 177.268 175.800 -0.151 0.000 1.099 79 F CA 1.072 59.086 58.000 0.023 0.000 1.427 79 F CB -0.372 38.707 39.000 0.132 0.000 1.079 79 F HN -0.119 nan 8.300 nan 0.000 0.536 80 L N 0.379 121.495 121.223 -0.178 0.000 2.007 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 80 L C 2.360 178.999 176.870 -0.385 0.000 1.073 80 L CA 1.634 56.245 54.840 -0.381 0.000 0.744 80 L CB -1.009 40.847 42.059 -0.339 0.000 0.898 80 L HN 0.109 nan 8.230 nan 0.000 0.435 81 E N 0.146 120.140 120.200 -0.344 0.000 2.187 81 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 81 E C 1.578 177.930 176.600 -0.413 0.000 1.004 81 E CA 1.862 58.047 56.400 -0.358 0.000 0.813 81 E CB -0.170 29.306 29.700 -0.374 0.000 0.736 81 E HN 0.463 nan 8.360 nan 0.000 0.468 82 D N -0.029 120.064 120.400 -0.511 0.000 2.137 82 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 82 D C 1.982 178.082 176.300 -0.333 0.000 0.970 82 D CA 0.751 54.511 54.000 -0.400 0.000 0.837 82 D CB 0.175 40.792 40.800 -0.305 0.000 0.981 82 D HN -0.110 nan 8.370 nan 0.000 0.475 83 R N 0.057 120.279 120.500 -0.463 0.000 2.082 83 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 83 R C 2.370 178.499 176.300 -0.285 0.000 1.136 83 R CA 1.213 57.046 56.100 -0.445 0.000 0.935 83 R CB -0.694 29.191 30.300 -0.691 0.000 0.842 83 R HN 0.221 nan 8.270 nan 0.000 0.430 84 L N -0.163 120.901 121.223 -0.265 0.000 2.129 84 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 84 L C 2.468 179.246 176.870 -0.152 0.000 1.087 84 L CA 1.444 56.174 54.840 -0.183 0.000 0.757 84 L CB -0.923 41.042 42.059 -0.155 0.000 0.896 84 L HN 0.328 nan 8.230 nan 0.000 0.434 85 A N 0.338 123.059 122.820 -0.164 0.000 1.851 85 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 85 A C 2.373 179.898 177.584 -0.098 0.000 1.195 85 A CA 2.098 54.062 52.037 -0.121 0.000 0.622 85 A CB -0.970 17.958 19.000 -0.119 0.000 0.831 85 A HN 0.176 nan 8.150 nan 0.000 0.444 86 V N 0.479 120.329 119.914 -0.106 0.000 2.332 86 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 86 V C 2.737 178.780 176.094 -0.085 0.000 1.055 86 V CA 2.128 64.378 62.300 -0.083 0.000 1.038 86 V CB -0.804 30.966 31.823 -0.087 0.000 0.651 86 V HN 0.525 nan 8.190 nan 0.000 0.450 87 M N -1.086 118.449 119.600 -0.108 0.000 2.082 87 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 87 M C 2.262 178.507 176.300 -0.091 0.000 1.069 87 M CA 2.126 57.362 55.300 -0.106 0.000 1.102 87 M CB -1.057 31.475 32.600 -0.114 0.000 1.336 87 M HN 0.336 nan 8.290 nan 0.000 0.404 88 M N -0.769 118.782 119.600 -0.082 0.000 2.065 88 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 88 M C 2.393 178.667 176.300 -0.044 0.000 1.069 88 M CA 1.751 57.014 55.300 -0.062 0.000 1.110 88 M CB -0.597 31.967 32.600 -0.060 0.000 1.328 88 M HN 0.181 nan 8.290 nan 0.000 0.405 89 R N -0.156 120.320 120.500 -0.039 0.000 2.103 89 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 89 R C 2.111 178.410 176.300 -0.002 0.000 1.142 89 R CA 1.485 57.574 56.100 -0.017 0.000 0.960 89 R CB -0.548 29.742 30.300 -0.015 0.000 0.858 89 R HN 0.236 nan 8.270 nan 0.000 0.439 90 V N 1.076 120.976 119.914 -0.022 0.000 2.307 90 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 90 V C 2.285 178.371 176.094 -0.014 0.000 1.045 90 V CA 1.625 63.919 62.300 -0.011 0.000 1.024 90 V CB -0.408 31.372 31.823 -0.072 0.000 0.651 90 V HN 0.320 nan 8.190 nan 0.000 0.449 91 L N -0.496 120.685 121.223 -0.071 0.000 2.013 91 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 91 L C 2.614 179.509 176.870 0.041 0.000 1.073 91 L CA 1.940 56.744 54.840 -0.060 0.000 0.753 91 L CB -0.638 41.376 42.059 -0.074 0.000 0.890 91 L HN 0.314 nan 8.230 nan 0.000 0.432 92 K N 0.141 120.559 120.400 0.031 0.000 2.000 92 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 92 K C 1.896 178.546 176.600 0.083 0.000 1.053 92 K CA 1.827 58.140 56.287 0.044 0.000 0.946 92 K CB -0.232 32.279 32.500 0.019 0.000 0.723 92 K HN 0.043 nan 8.250 nan 0.000 0.446 93 E N -0.546 119.717 120.200 0.106 0.000 2.448 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.203 93 E C 0.526 177.235 176.600 0.181 0.000 1.046 93 E CA 1.027 57.501 56.400 0.123 0.000 0.871 93 E CB -0.028 29.746 29.700 0.124 0.000 0.790 93 E HN 0.346 nan 8.360 nan 0.000 0.545 94 Y N -1.749 118.545 120.300 -0.011 0.000 2.507 94 Y HA 0.322 4.872 4.550 -0.000 0.000 0.254 94 Y C 1.618 177.513 175.900 -0.009 0.000 1.171 94 Y CA 0.269 58.363 58.100 -0.009 0.000 1.238 94 Y CB 0.980 39.434 38.460 -0.010 0.000 1.148 94 Y HN 0.064 nan 8.280 nan 0.000 0.525 95 G N -0.776 108.101 108.800 0.129 0.000 2.234 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 95 G C 0.588 175.518 174.900 0.050 0.000 0.997 95 G CA 0.310 45.451 45.100 0.068 0.000 0.623 95 G HN 0.229 nan 8.290 nan 0.000 0.514 96 V N -0.023 119.923 119.914 0.053 0.000 4.872 96 V HA 0.700 4.820 4.120 -0.000 0.000 0.269 96 V C 1.058 177.158 176.094 0.009 0.000 1.201 96 V CA 1.510 63.825 62.300 0.025 0.000 0.682 96 V CB 1.369 33.203 31.823 0.018 0.000 1.200 96 V HN 0.452 nan 8.190 nan 0.000 0.366 97 D N -2.410 117.988 120.400 -0.004 0.000 4.630 97 D HA 0.315 4.955 4.640 -0.000 0.000 0.339 97 D C -2.837 173.451 176.300 -0.020 0.000 1.710 97 D CA 0.069 54.063 54.000 -0.011 0.000 0.986 97 D CB -0.107 40.689 40.800 -0.007 0.000 1.495 97 D HN 0.335 nan 8.370 nan 0.000 0.670 98 P HA 0.224 nan 4.420 nan 0.000 0.232 98 P C -0.195 177.094 177.300 -0.018 0.000 1.814 98 P CA 0.059 63.146 63.100 -0.022 0.000 1.085 98 P CB -0.483 31.205 31.700 -0.019 0.000 1.901 99 T N 0.000 114.541 114.554 -0.021 0.000 3.816 99 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 99 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 99 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 99 T HN 0.000 nan 8.240 nan 0.000 0.658