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 2ask_1_B DATA FIRST_RESID 13 DATA SEQUENCE ARGcRLRSQL VPVRALGLGH RSDELVRFRF cSGSCRRARS PHDLSLASLL DATA SEQUENCE GAGALRPPPG SRPVSQPCcR PTRYEAVSFM DVNSTWRTVD RLSATAcGCL DATA SEQUENCE G 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.582 177.584 -0.004 0.000 1.274 13 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 13 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 14 R N 0.927 121.428 120.500 0.002 0.000 2.275 14 R HA 0.166 4.506 4.340 0.000 0.000 0.199 14 R C 1.235 177.539 176.300 0.006 0.000 0.989 14 R CA 0.530 56.635 56.100 0.008 0.000 1.016 14 R CB 0.121 30.427 30.300 0.010 0.000 0.918 14 R HN 0.454 nan 8.270 nan 0.000 0.473 15 G N 0.462 109.262 108.800 -0.001 0.000 2.527 15 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 15 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 15 G C -0.281 174.615 174.900 -0.007 0.000 1.231 15 G CA -0.631 44.467 45.100 -0.003 0.000 0.838 15 G HN 0.299 nan 8.290 nan 0.000 0.570 16 c N 2.898 121.496 118.600 -0.004 0.000 2.419 16 c HA 0.458 5.029 4.570 0.000 0.000 0.398 16 c C 0.886 174.958 174.090 -0.029 0.000 1.498 16 c CA -0.201 56.123 56.329 -0.009 0.000 1.494 16 c CB -2.014 40.494 42.510 -0.004 0.000 2.485 16 c HN 0.985 nan 8.230 nan 0.000 0.608 17 R N 4.061 124.532 120.500 -0.048 0.000 2.728 17 R HA 0.594 4.934 4.340 0.000 0.000 0.274 17 R C -1.709 174.512 176.300 -0.132 0.000 1.030 17 R CA -1.150 54.903 56.100 -0.078 0.000 0.876 17 R CB 0.366 30.624 30.300 -0.070 0.000 1.259 17 R HN 0.485 nan 8.270 nan 0.000 0.468 18 L N 1.866 122.996 121.223 -0.155 0.000 2.410 18 L HA 0.356 4.696 4.340 0.000 0.000 0.273 18 L C -0.534 176.153 176.870 -0.305 0.000 1.152 18 L CA 0.385 55.087 54.840 -0.229 0.000 0.855 18 L CB 0.349 42.297 42.059 -0.184 0.000 1.129 18 L HN 0.526 nan 8.230 nan 0.000 0.463 19 R N 3.145 123.317 120.500 -0.547 0.000 2.832 19 R HA 0.684 5.025 4.340 0.000 0.000 0.271 19 R C -0.946 175.002 176.300 -0.586 0.000 0.996 19 R CA -0.785 54.916 56.100 -0.665 0.000 0.977 19 R CB 1.646 31.224 30.300 -1.203 0.000 1.168 19 R HN 0.638 nan 8.270 nan 0.000 0.482 20 S N 0.314 115.847 115.700 -0.279 0.000 2.536 20 S HA 0.442 4.913 4.470 0.000 0.000 0.271 20 S C -1.572 173.074 174.600 0.077 0.000 1.134 20 S CA -0.596 57.560 58.200 -0.074 0.000 0.897 20 S CB 1.658 64.818 63.200 -0.066 0.000 1.094 20 S HN 0.558 nan 8.310 nan 0.000 0.473 21 Q N 3.204 123.116 119.800 0.185 0.000 2.426 21 Q HA 0.456 4.796 4.340 0.000 0.000 0.278 21 Q C -1.851 174.256 176.000 0.179 0.000 1.007 21 Q CA -0.715 55.198 55.803 0.184 0.000 0.850 21 Q CB 1.373 30.253 28.738 0.237 0.000 1.427 21 Q HN 0.754 nan 8.270 nan 0.000 0.391 22 L N 3.303 124.598 121.223 0.120 0.000 2.331 22 L HA 0.564 4.904 4.340 0.000 0.000 0.278 22 L C -0.146 176.774 176.870 0.084 0.000 1.106 22 L CA -0.511 54.390 54.840 0.101 0.000 0.824 22 L CB 1.108 43.208 42.059 0.069 0.000 1.142 22 L HN 0.525 nan 8.230 nan 0.000 0.443 23 V N 1.760 121.716 119.914 0.071 0.000 3.078 23 V HA 0.659 4.779 4.120 0.000 0.000 0.311 23 V C -2.780 173.298 176.094 -0.027 0.000 1.138 23 V CA -2.590 59.718 62.300 0.013 0.000 1.007 23 V CB 1.939 33.749 31.823 -0.020 0.000 1.045 23 V HN 0.466 nan 8.190 nan 0.000 0.432 24 P HA 0.337 nan 4.420 nan 0.000 0.276 24 P C 0.936 178.149 177.300 -0.146 0.000 1.230 24 P CA -0.080 62.967 63.100 -0.088 0.000 0.776 24 P CB 1.418 33.070 31.700 -0.079 0.000 0.888 25 V N 4.551 124.340 119.914 -0.209 0.000 2.392 25 V HA -0.291 3.829 4.120 0.000 0.000 0.249 25 V C 2.389 178.315 176.094 -0.280 0.000 1.059 25 V CA 2.146 64.231 62.300 -0.359 0.000 1.051 25 V CB -1.104 30.312 31.823 -0.679 0.000 0.658 25 V HN 0.655 nan 8.190 nan 0.000 0.455 26 R N 1.668 122.049 120.500 -0.198 0.000 2.127 26 R HA -0.102 4.238 4.340 0.000 0.000 0.238 26 R C 1.984 178.209 176.300 -0.124 0.000 1.134 26 R CA 1.665 57.683 56.100 -0.137 0.000 0.975 26 R CB -0.760 29.482 30.300 -0.098 0.000 0.865 26 R HN 0.430 nan 8.270 nan 0.000 0.447 27 A N 1.249 123.987 122.820 -0.136 0.000 2.238 27 A HA 0.175 4.495 4.320 0.000 0.000 0.208 27 A C 1.877 179.360 177.584 -0.169 0.000 1.177 27 A CA 0.209 52.165 52.037 -0.136 0.000 0.804 27 A CB -0.162 18.758 19.000 -0.132 0.000 0.823 27 A HN 0.273 nan 8.150 nan 0.000 0.482 28 L N -1.253 119.865 121.223 -0.176 0.000 2.554 28 L HA 0.142 4.482 4.340 0.000 0.000 0.226 28 L C 1.692 178.496 176.870 -0.110 0.000 1.137 28 L CA 0.597 55.329 54.840 -0.181 0.000 0.863 28 L CB -0.205 41.763 42.059 -0.152 0.000 0.985 28 L HN 0.538 nan 8.230 nan 0.000 0.451 29 G N 0.412 109.158 108.800 -0.090 0.000 2.176 29 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 29 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 29 G C 0.675 175.557 174.900 -0.030 0.000 1.024 29 G CA 0.371 45.435 45.100 -0.060 0.000 0.755 29 G HN 0.371 nan 8.290 nan 0.000 0.507 30 L N -0.747 120.471 121.223 -0.010 0.000 2.509 30 L HA 0.377 4.717 4.340 0.000 0.000 0.222 30 L C 2.466 179.311 176.870 -0.041 0.000 1.123 30 L CA 0.854 55.721 54.840 0.045 0.000 0.856 30 L CB -0.132 42.042 42.059 0.191 0.000 0.985 30 L HN 0.956 nan 8.230 nan 0.000 0.456 31 G N -0.918 107.839 108.800 -0.071 0.000 2.320 31 G HA2 -0.248 3.713 3.960 0.000 0.000 0.242 31 G HA3 -0.248 3.713 3.960 0.000 0.000 0.242 31 G C 0.316 175.127 174.900 -0.147 0.000 1.033 31 G CA -0.191 44.826 45.100 -0.138 0.000 0.620 31 G HN 0.387 nan 8.290 nan 0.000 0.517 32 H N 1.593 120.702 119.070 0.065 0.000 2.580 32 H HA 0.465 5.021 4.556 0.000 0.000 0.322 32 H C 0.966 176.305 175.328 0.019 0.000 1.082 32 H CA 0.423 56.536 56.048 0.109 0.000 1.383 32 H CB 0.772 30.724 29.762 0.316 0.000 1.450 32 H HN 0.705 nan 8.280 nan 0.000 0.505 33 R N 1.477 122.054 120.500 0.129 0.000 2.343 33 R HA 0.538 4.879 4.340 0.000 0.000 0.320 33 R C -0.547 175.763 176.300 0.016 0.000 0.956 33 R CA -0.673 55.435 56.100 0.014 0.000 0.836 33 R CB 1.489 31.786 30.300 -0.005 0.000 1.151 33 R HN 0.436 nan 8.270 nan 0.000 0.450 34 S N 0.204 115.855 115.700 -0.083 0.000 2.759 34 S HA 0.226 4.696 4.470 0.000 0.000 0.310 34 S C -0.324 174.228 174.600 -0.080 0.000 1.123 34 S CA -0.649 57.512 58.200 -0.066 0.000 0.959 34 S CB 1.830 64.931 63.200 -0.164 0.000 1.172 34 S HN 0.808 nan 8.310 nan 0.000 0.539 35 D N -0.331 120.033 120.400 -0.060 0.000 2.514 35 D HA 0.199 4.839 4.640 0.000 0.000 0.225 35 D C 0.008 176.284 176.300 -0.041 0.000 1.159 35 D CA 0.065 54.035 54.000 -0.050 0.000 0.823 35 D CB 0.549 41.328 40.800 -0.037 0.000 1.097 35 D HN 0.500 nan 8.370 nan 0.000 0.519 36 E N 0.269 120.447 120.200 -0.036 0.000 2.280 36 E HA 0.403 4.753 4.350 0.000 0.000 0.261 36 E C -0.557 176.033 176.600 -0.016 0.000 1.088 36 E CA -0.436 55.960 56.400 -0.007 0.000 0.915 36 E CB 1.009 30.724 29.700 0.025 0.000 1.141 36 E HN 0.032 nan 8.360 nan 0.000 0.433 37 L N 1.145 122.375 121.223 0.013 0.000 2.375 37 L HA 0.612 4.952 4.340 0.000 0.000 0.268 37 L C -0.263 176.641 176.870 0.057 0.000 1.058 37 L CA -1.323 53.527 54.840 0.016 0.000 0.803 37 L CB 1.396 43.471 42.059 0.027 0.000 1.212 37 L HN 0.466 nan 8.230 nan 0.000 0.451 38 V N -0.887 119.069 119.914 0.069 0.000 2.914 38 V HA 0.629 4.749 4.120 0.000 0.000 0.314 38 V C -0.499 175.687 176.094 0.153 0.000 1.084 38 V CA -1.134 61.243 62.300 0.129 0.000 0.963 38 V CB 1.798 33.719 31.823 0.164 0.000 1.025 38 V HN 0.735 nan 8.190 nan 0.000 0.432 39 R N 2.420 123.016 120.500 0.160 0.000 2.248 39 R HA 0.489 4.829 4.340 0.000 0.000 0.328 39 R C -1.384 175.051 176.300 0.226 0.000 1.067 39 R CA -0.360 55.835 56.100 0.158 0.000 0.924 39 R CB 0.167 30.529 30.300 0.103 0.000 1.013 39 R HN 0.806 nan 8.270 nan 0.000 0.454 40 F N 4.660 124.676 119.950 0.110 0.000 2.449 40 F HA 0.526 5.053 4.527 0.000 0.000 0.342 40 F C -0.428 175.491 175.800 0.199 0.000 1.127 40 F CA -0.647 57.443 58.000 0.150 0.000 0.975 40 F CB 1.071 40.158 39.000 0.145 0.000 1.146 40 F HN 0.478 nan 8.300 nan 0.000 0.444 41 R N 6.275 126.539 120.500 -0.394 0.000 2.664 41 R HA 0.698 5.038 4.340 0.000 0.000 0.286 41 R C -1.398 174.694 176.300 -0.347 0.000 0.967 41 R CA -0.752 55.179 56.100 -0.283 0.000 0.933 41 R CB 2.007 32.168 30.300 -0.233 0.000 1.146 41 R HN 0.705 nan 8.270 nan 0.000 0.468 42 F N -1.865 117.949 119.950 -0.226 0.000 2.789 42 F HA 0.656 5.183 4.527 0.000 0.000 0.319 42 F C -1.351 174.410 175.800 -0.066 0.000 1.168 42 F CA -1.270 56.652 58.000 -0.130 0.000 0.934 42 F CB 0.975 40.009 39.000 0.056 0.000 1.375 42 F HN 0.299 nan 8.300 nan 0.000 0.480 43 c N 1.702 120.378 118.600 0.126 0.000 2.417 43 c HA 0.908 5.478 4.570 0.000 0.000 0.324 43 c C -0.510 173.680 174.090 0.166 0.000 1.240 43 c CA -0.346 55.992 56.329 0.015 0.000 1.632 43 c CB 0.688 43.194 42.510 -0.006 0.000 2.241 43 c HN 0.988 nan 8.230 nan 0.000 0.499 44 S N 1.541 117.289 115.700 0.079 0.000 2.547 44 S HA 0.950 5.420 4.470 0.000 0.000 0.270 44 S C -0.741 173.892 174.600 0.056 0.000 1.150 44 S CA 0.184 58.460 58.200 0.128 0.000 0.850 44 S CB 1.523 64.874 63.200 0.251 0.000 1.118 44 S HN 2.413 nan 8.310 nan 0.000 0.461 45 G N 0.948 109.781 108.800 0.055 0.000 2.351 45 G HA2 0.420 4.380 3.960 0.000 0.000 0.353 45 G HA3 0.420 4.380 3.960 0.000 0.000 0.353 45 G C -0.538 174.378 174.900 0.027 0.000 1.358 45 G CA -0.254 44.865 45.100 0.032 0.000 0.995 45 G HN 1.981 nan 8.290 nan 0.000 0.611 46 S N -1.958 113.754 115.700 0.019 0.000 2.617 46 S HA 0.589 5.059 4.470 0.000 0.000 0.269 46 S C 0.420 175.027 174.600 0.012 0.000 1.292 46 S CA 0.129 58.339 58.200 0.016 0.000 1.010 46 S CB 1.701 64.909 63.200 0.013 0.000 0.944 46 S HN 1.500 nan 8.310 nan 0.000 0.536 47 C N 1.634 120.941 119.300 0.013 0.000 3.144 47 C HA 0.425 4.886 4.460 0.000 0.000 0.253 47 C C 1.897 176.894 174.990 0.011 0.000 2.010 47 C CA -0.753 58.272 59.018 0.011 0.000 1.698 47 C CB -1.399 26.350 27.740 0.015 0.000 3.346 47 C HN 0.986 nan 8.230 nan 0.000 0.449 48 R N 1.265 121.770 120.500 0.009 0.000 2.091 48 R HA -0.111 4.229 4.340 0.000 0.000 0.238 48 R C 1.959 178.263 176.300 0.007 0.000 1.136 48 R CA 1.307 57.412 56.100 0.008 0.000 0.959 48 R CB -0.102 30.201 30.300 0.006 0.000 0.856 48 R HN 0.540 nan 8.270 nan 0.000 0.437 49 R N 0.141 120.644 120.500 0.006 0.000 2.285 49 R HA -0.006 4.335 4.340 0.000 0.000 0.213 49 R C 1.590 177.895 176.300 0.007 0.000 1.068 49 R CA 0.855 56.958 56.100 0.005 0.000 1.004 49 R CB 0.068 30.370 30.300 0.003 0.000 0.873 49 R HN 0.188 nan 8.270 nan 0.000 0.467 50 A N 0.735 123.561 122.820 0.009 0.000 2.275 50 A HA 0.093 4.414 4.320 0.000 0.000 0.212 50 A C 0.286 177.881 177.584 0.018 0.000 1.201 50 A CA -0.263 51.782 52.037 0.012 0.000 0.843 50 A CB 0.057 19.064 19.000 0.012 0.000 0.873 50 A HN 0.109 nan 8.150 nan 0.000 0.492 51 R N 1.393 121.903 120.500 0.017 0.000 2.570 51 R HA 0.221 4.562 4.340 0.000 0.000 0.277 51 R C 0.614 176.930 176.300 0.027 0.000 1.039 51 R CA 0.562 56.675 56.100 0.022 0.000 1.065 51 R CB 0.489 30.797 30.300 0.013 0.000 0.964 51 R HN 0.548 nan 8.270 nan 0.000 0.428 52 S N 2.953 118.679 115.700 0.043 0.000 2.707 52 S HA 0.280 4.750 4.470 0.000 0.000 0.276 52 S C -1.849 172.784 174.600 0.053 0.000 1.179 52 S CA -1.398 56.834 58.200 0.052 0.000 0.992 52 S CB 1.539 64.784 63.200 0.076 0.000 1.030 52 S HN 0.283 nan 8.310 nan 0.000 0.554 53 P HA -0.124 nan 4.420 nan 0.000 0.216 53 P C 1.295 178.630 177.300 0.058 0.000 1.150 53 P CA 1.612 64.740 63.100 0.046 0.000 0.837 53 P CB -0.184 31.543 31.700 0.046 0.000 0.786 54 H N -0.048 119.024 119.070 0.004 0.000 2.319 54 H HA -0.139 4.417 4.556 0.000 0.000 0.299 54 H C 1.511 176.842 175.328 0.005 0.000 1.092 54 H CA 2.082 58.132 56.048 0.005 0.000 1.302 54 H CB -0.644 29.121 29.762 0.005 0.000 1.373 54 H HN -0.024 nan 8.280 nan 0.000 0.497 55 D N 0.221 120.613 120.400 -0.013 0.000 2.117 55 D HA -0.142 4.499 4.640 0.000 0.000 0.197 55 D C 2.448 178.694 176.300 -0.090 0.000 0.987 55 D CA 1.199 55.160 54.000 -0.065 0.000 0.829 55 D CB -0.297 40.519 40.800 0.026 0.000 0.961 55 D HN 0.420 nan 8.370 nan 0.000 0.460 56 L N 0.416 121.608 121.223 -0.052 0.000 2.046 56 L HA -0.137 4.203 4.340 0.000 0.000 0.208 56 L C 2.516 179.346 176.870 -0.066 0.000 1.077 56 L CA 0.887 55.701 54.840 -0.043 0.000 0.747 56 L CB -0.311 41.737 42.059 -0.018 0.000 0.896 56 L HN -0.071 nan 8.230 nan 0.000 0.432 57 S N -0.116 115.530 115.700 -0.091 0.000 2.368 57 S HA -0.129 4.341 4.470 0.000 0.000 0.224 57 S C 1.821 176.345 174.600 -0.128 0.000 1.029 57 S CA 0.969 59.114 58.200 -0.093 0.000 0.988 57 S CB -0.245 62.907 63.200 -0.081 0.000 0.838 57 S HN 0.235 nan 8.310 nan 0.000 0.462 58 L N 2.106 123.195 121.223 -0.224 0.000 2.046 58 L HA -0.001 4.339 4.340 0.000 0.000 0.208 58 L C 2.290 179.096 176.870 -0.106 0.000 1.077 58 L CA 1.955 56.673 54.840 -0.204 0.000 0.747 58 L CB -1.085 40.788 42.059 -0.310 0.000 0.896 58 L HN 0.243 nan 8.230 nan 0.000 0.432 59 A N -1.707 121.060 122.820 -0.088 0.000 1.930 59 A HA -0.158 4.162 4.320 0.000 0.000 0.217 59 A C 2.399 179.960 177.584 -0.039 0.000 1.175 59 A CA 1.830 53.838 52.037 -0.050 0.000 0.627 59 A CB -0.864 18.114 19.000 -0.037 0.000 0.815 59 A HN 0.518 nan 8.150 nan 0.000 0.443 60 S N -0.226 115.448 115.700 -0.043 0.000 2.368 60 S HA -0.072 4.398 4.470 0.000 0.000 0.225 60 S C 1.837 176.420 174.600 -0.028 0.000 1.030 60 S CA 1.394 59.575 58.200 -0.031 0.000 0.999 60 S CB -0.407 62.775 63.200 -0.030 0.000 0.844 60 S HN 0.517 nan 8.310 nan 0.000 0.459 61 L N 0.948 122.149 121.223 -0.037 0.000 2.027 61 L HA -0.073 4.267 4.340 0.000 0.000 0.206 61 L C 2.219 179.076 176.870 -0.023 0.000 1.074 61 L CA 1.037 55.860 54.840 -0.029 0.000 0.745 61 L CB -0.545 41.493 42.059 -0.035 0.000 0.898 61 L HN 0.284 nan 8.230 nan 0.000 0.433 62 L N -0.556 120.652 121.223 -0.026 0.000 2.083 62 L HA -0.123 4.217 4.340 0.000 0.000 0.209 62 L C 2.618 179.480 176.870 -0.013 0.000 1.083 62 L CA 1.287 56.116 54.840 -0.018 0.000 0.752 62 L CB -1.092 40.956 42.059 -0.019 0.000 0.899 62 L HN 0.324 nan 8.230 nan 0.000 0.433 63 G N -0.563 108.228 108.800 -0.015 0.000 2.443 63 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 63 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 63 G C 1.480 176.375 174.900 -0.009 0.000 1.131 63 G CA 0.721 45.814 45.100 -0.011 0.000 0.775 63 G HN 0.467 nan 8.290 nan 0.000 0.547 64 A N -0.467 122.347 122.820 -0.010 0.000 2.308 64 A HA 0.511 4.832 4.320 0.000 0.000 0.217 64 A C 1.842 179.422 177.584 -0.006 0.000 1.216 64 A CA 1.088 53.120 52.037 -0.008 0.000 0.864 64 A CB -0.250 18.745 19.000 -0.008 0.000 0.902 64 A HN 1.485 nan 8.150 nan 0.000 0.499 65 G N -1.176 107.620 108.800 -0.007 0.000 2.221 65 G HA2 -0.069 3.891 3.960 0.000 0.000 0.265 65 G HA3 -0.069 3.891 3.960 0.000 0.000 0.265 65 G C 0.857 175.755 174.900 -0.005 0.000 1.041 65 G CA 0.514 45.611 45.100 -0.005 0.000 0.807 65 G HN 1.416 nan 8.290 nan 0.000 0.502 66 A N -1.076 121.740 122.820 -0.007 0.000 2.218 66 A HA 0.648 4.968 4.320 0.000 0.000 0.209 66 A C 1.044 178.625 177.584 -0.004 0.000 1.168 66 A CA 0.653 52.687 52.037 -0.006 0.000 0.804 66 A CB 0.229 19.224 19.000 -0.008 0.000 0.834 66 A HN 0.685 nan 8.150 nan 0.000 0.482 67 L N 0.715 121.935 121.223 -0.005 0.000 2.346 67 L HA 0.409 4.749 4.340 0.000 0.000 0.276 67 L C 0.385 177.255 176.870 0.000 0.000 1.006 67 L CA -1.083 53.756 54.840 -0.002 0.000 0.817 67 L CB 1.796 43.853 42.059 -0.003 0.000 1.272 67 L HN 0.439 nan 8.230 nan 0.000 0.421 68 R N 2.166 122.667 120.500 0.002 0.000 2.641 68 R HA 0.402 4.742 4.340 0.000 0.000 0.269 68 R C -2.547 173.755 176.300 0.004 0.000 1.074 68 R CA -1.352 54.750 56.100 0.003 0.000 1.133 68 R CB -0.243 30.059 30.300 0.004 0.000 1.029 68 R HN 0.217 nan 8.270 nan 0.000 0.488 69 P HA 0.197 nan 4.420 nan 0.000 0.276 69 P C -2.280 175.023 177.300 0.006 0.000 1.243 69 P CA -1.193 61.910 63.100 0.005 0.000 0.768 69 P CB 0.520 32.223 31.700 0.004 0.000 0.856 70 P HA 0.246 nan 4.420 nan 0.000 0.277 70 P C -2.411 174.894 177.300 0.008 0.000 1.240 70 P CA -1.570 61.536 63.100 0.009 0.000 0.798 70 P CB -0.473 31.234 31.700 0.013 0.000 0.979 71 P HA 0.130 nan 4.420 nan 0.000 0.265 71 P C 0.722 178.027 177.300 0.007 0.000 1.193 71 P CA 0.859 63.963 63.100 0.007 0.000 0.765 71 P CB 0.069 31.772 31.700 0.006 0.000 0.823 72 G N 2.614 111.418 108.800 0.006 0.000 2.503 72 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 72 G HA3 -0.171 3.789 3.960 0.000 0.000 0.235 72 G C -0.190 174.715 174.900 0.008 0.000 1.179 72 G CA 0.029 45.133 45.100 0.007 0.000 0.944 72 G HN 0.916 nan 8.290 nan 0.000 0.580 73 S N 0.394 116.100 115.700 0.010 0.000 2.610 73 S HA 0.615 5.086 4.470 0.000 0.000 0.273 73 S C 0.475 175.083 174.600 0.012 0.000 1.274 73 S CA 0.506 58.712 58.200 0.011 0.000 1.023 73 S CB 1.793 65.001 63.200 0.012 0.000 0.962 73 S HN 1.037 nan 8.310 nan 0.000 0.523 74 R N 1.814 122.321 120.500 0.012 0.000 2.694 74 R HA 0.281 4.621 4.340 0.000 0.000 0.268 74 R C -2.145 174.164 176.300 0.016 0.000 1.061 74 R CA -1.242 54.865 56.100 0.012 0.000 1.133 74 R CB -0.101 30.204 30.300 0.009 0.000 1.020 74 R HN 0.546 nan 8.270 nan 0.000 0.475 75 P HA 0.028 nan 4.420 nan 0.000 0.271 75 P C -0.756 176.559 177.300 0.024 0.000 1.218 75 P CA -0.302 62.814 63.100 0.027 0.000 0.780 75 P CB 0.918 32.638 31.700 0.033 0.000 0.901 76 V N 2.409 122.343 119.914 0.033 0.000 2.649 76 V HA 0.102 4.222 4.120 0.000 0.000 0.292 76 V C 1.414 177.527 176.094 0.032 0.000 1.055 76 V CA 0.431 62.749 62.300 0.031 0.000 1.023 76 V CB 0.968 32.812 31.823 0.036 0.000 0.992 76 V HN 0.790 nan 8.190 nan 0.000 0.480 77 S N 2.938 118.649 115.700 0.018 0.000 2.651 77 S HA 0.385 4.855 4.470 0.000 0.000 0.246 77 S C -0.074 174.535 174.600 0.015 0.000 1.039 77 S CA -0.614 57.589 58.200 0.005 0.000 1.013 77 S CB -0.171 63.016 63.200 -0.021 0.000 0.861 77 S HN 0.899 nan 8.310 nan 0.000 0.485 78 Q N -1.214 118.604 119.800 0.029 0.000 2.578 78 Q HA 0.586 4.926 4.340 0.000 0.000 0.284 78 Q C -3.537 172.484 176.000 0.036 0.000 0.960 78 Q CA -2.175 53.645 55.803 0.030 0.000 0.809 78 Q CB 0.139 28.890 28.738 0.020 0.000 1.462 78 Q HN -0.026 nan 8.270 nan 0.000 0.392 79 P HA 0.086 nan 4.420 nan 0.000 0.268 79 P C -0.724 176.595 177.300 0.031 0.000 1.208 79 P CA -0.123 62.996 63.100 0.033 0.000 0.777 79 P CB 0.484 32.200 31.700 0.026 0.000 0.875 80 C N 1.744 121.064 119.300 0.034 0.000 2.405 80 C HA 0.264 4.724 4.460 0.000 0.000 0.365 80 C C 0.932 175.942 174.990 0.035 0.000 1.233 80 C CA -0.396 58.645 59.018 0.037 0.000 2.230 80 C CB 0.581 28.347 27.740 0.043 0.000 2.443 80 C HN 0.630 nan 8.230 nan 0.000 0.556 81 c N 5.836 124.459 118.600 0.038 0.000 2.416 81 c HA 0.483 5.053 4.570 0.000 0.000 0.355 81 c C 0.145 174.261 174.090 0.044 0.000 1.211 81 c CA 0.025 56.374 56.329 0.033 0.000 1.699 81 c CB -1.798 40.735 42.510 0.038 0.000 2.310 81 c HN 0.830 nan 8.230 nan 0.000 0.539 82 R N 5.089 125.605 120.500 0.027 0.000 2.808 82 R HA 0.540 4.880 4.340 0.000 0.000 0.272 82 R C -2.923 173.364 176.300 -0.021 0.000 0.995 82 R CA -2.072 54.049 56.100 0.035 0.000 0.917 82 R CB 1.283 31.616 30.300 0.056 0.000 1.217 82 R HN 0.369 nan 8.270 nan 0.000 0.471 83 P HA 0.113 nan 4.420 nan 0.000 0.272 83 P C 0.358 177.527 177.300 -0.218 0.000 1.223 83 P CA 0.123 63.065 63.100 -0.263 0.000 0.784 83 P CB 0.775 32.095 31.700 -0.634 0.000 0.923 84 T N 1.293 115.704 114.554 -0.239 0.000 2.971 84 T HA 0.193 4.543 4.350 0.000 0.000 0.252 84 T C 0.333 174.954 174.700 -0.130 0.000 1.022 84 T CA 0.299 62.328 62.100 -0.119 0.000 0.980 84 T CB -0.025 68.798 68.868 -0.076 0.000 1.044 84 T HN 0.144 nan 8.240 nan 0.000 0.501 85 R N 0.085 120.406 120.500 -0.299 0.000 2.668 85 R HA 0.525 4.865 4.340 0.000 0.000 0.272 85 R C -1.945 174.123 176.300 -0.387 0.000 1.019 85 R CA -0.522 55.467 56.100 -0.185 0.000 0.894 85 R CB 1.347 31.589 30.300 -0.097 0.000 1.228 85 R HN 0.243 nan 8.270 nan 0.000 0.460 86 Y N -0.220 120.072 120.300 -0.014 0.000 2.634 86 Y HA 0.464 5.015 4.550 0.000 0.000 0.340 86 Y C 0.287 176.180 175.900 -0.012 0.000 1.058 86 Y CA -0.899 57.191 58.100 -0.017 0.000 1.081 86 Y CB 2.077 40.536 38.460 -0.001 0.000 1.295 86 Y HN 0.570 nan 8.280 nan 0.000 0.487 87 E N 0.551 120.855 120.200 0.174 0.000 2.408 87 E HA 0.845 5.195 4.350 0.000 0.000 0.275 87 E C -1.580 175.081 176.600 0.101 0.000 0.935 87 E CA -1.415 55.044 56.400 0.098 0.000 0.775 87 E CB 2.080 31.809 29.700 0.049 0.000 1.277 87 E HN 0.704 nan 8.360 nan 0.000 0.455 88 A N 1.290 124.155 122.820 0.076 0.000 2.366 88 A HA 0.506 4.826 4.320 0.000 0.000 0.249 88 A C -0.359 177.287 177.584 0.104 0.000 1.084 88 A CA -0.471 51.615 52.037 0.081 0.000 0.794 88 A CB 0.716 19.746 19.000 0.051 0.000 1.034 88 A HN 0.361 nan 8.150 nan 0.000 0.491 89 V N 1.320 121.319 119.914 0.141 0.000 2.588 89 V HA 0.569 4.690 4.120 0.000 0.000 0.304 89 V C -0.053 176.164 176.094 0.206 0.000 1.042 89 V CA -0.330 62.089 62.300 0.197 0.000 0.877 89 V CB 1.904 33.892 31.823 0.275 0.000 0.996 89 V HN 0.938 nan 8.190 nan 0.000 0.425 90 S N 4.352 120.182 115.700 0.217 0.000 2.568 90 S HA 0.949 5.419 4.470 0.000 0.000 0.293 90 S C -0.987 173.850 174.600 0.396 0.000 1.089 90 S CA -0.543 57.767 58.200 0.183 0.000 0.945 90 S CB 1.867 65.133 63.200 0.110 0.000 1.077 90 S HN 0.719 nan 8.310 nan 0.000 0.485 91 F N -0.805 119.342 119.950 0.329 0.000 2.693 91 F HA 0.657 5.184 4.527 0.000 0.000 0.309 91 F C -1.031 174.679 175.800 -0.150 0.000 1.129 91 F CA -1.319 56.789 58.000 0.179 0.000 0.948 91 F CB 1.360 40.395 39.000 0.058 0.000 1.315 91 F HN 0.487 nan 8.300 nan 0.000 0.447 92 M N 3.508 122.816 119.600 -0.487 0.000 2.157 92 M HA 0.289 4.769 4.480 0.000 0.000 0.354 92 M C -0.877 175.283 176.300 -0.233 0.000 1.170 92 M CA -0.553 54.189 55.300 -0.930 0.000 1.060 92 M CB 0.724 32.374 32.600 -1.583 0.000 1.615 92 M HN 0.873 nan 8.290 nan 0.000 0.460 93 D N 3.443 123.745 120.400 -0.162 0.000 2.398 93 D HA 0.054 4.694 4.640 0.000 0.000 0.247 93 D C 1.150 177.422 176.300 -0.047 0.000 1.227 93 D CA -0.488 53.532 54.000 0.033 0.000 0.980 93 D CB 0.457 41.299 40.800 0.070 0.000 1.106 93 D HN 0.464 nan 8.370 nan 0.000 0.493 94 V N -2.020 117.894 119.914 -0.001 0.000 3.026 94 V HA -0.136 3.984 4.120 0.000 0.000 0.265 94 V C 1.202 177.277 176.094 -0.031 0.000 1.121 94 V CA 1.723 64.010 62.300 -0.022 0.000 1.142 94 V CB -1.096 30.724 31.823 -0.004 0.000 0.730 94 V HN 0.703 nan 8.190 nan 0.000 0.503 95 N N -0.003 118.679 118.700 -0.030 0.000 2.251 95 N HA 0.059 4.800 4.740 0.000 0.000 0.217 95 N C 0.214 175.689 175.510 -0.059 0.000 1.124 95 N CA 0.612 53.644 53.050 -0.030 0.000 0.843 95 N CB 0.311 38.793 38.487 -0.008 0.000 1.024 95 N HN 0.511 nan 8.380 nan 0.000 0.501 96 S N -0.167 115.468 115.700 -0.108 0.000 3.635 96 S HA -0.119 4.351 4.470 0.000 0.000 0.328 96 S C -0.398 174.101 174.600 -0.168 0.000 1.135 96 S CA 0.720 58.827 58.200 -0.156 0.000 0.942 96 S CB -1.572 61.577 63.200 -0.084 0.000 0.930 96 S HN 0.402 nan 8.310 nan 0.000 0.512 97 T N 0.895 115.336 114.554 -0.187 0.000 2.807 97 T HA 0.463 4.813 4.350 0.000 0.000 0.279 97 T C -0.079 174.474 174.700 -0.244 0.000 0.993 97 T CA -0.403 61.617 62.100 -0.133 0.000 0.970 97 T CB 0.590 69.415 68.868 -0.072 0.000 0.950 97 T HN 0.339 nan 8.240 nan 0.000 0.441 98 W N 3.449 124.667 121.300 -0.135 0.000 2.238 98 W HA 0.473 5.133 4.660 0.000 0.000 0.321 98 W C 0.771 177.089 176.519 -0.335 0.000 1.293 98 W CA -0.639 56.578 57.345 -0.213 0.000 1.204 98 W CB 0.620 29.991 29.460 -0.148 0.000 1.167 98 W HN 0.179 nan 8.180 nan 0.000 0.553 99 R N 1.630 121.913 120.500 -0.362 0.000 2.803 99 R HA 0.688 5.028 4.340 0.000 0.000 0.276 99 R C -0.729 175.275 176.300 -0.492 0.000 0.978 99 R CA -0.997 54.750 56.100 -0.588 0.000 0.939 99 R CB 1.807 31.422 30.300 -1.142 0.000 1.179 99 R HN 0.396 nan 8.270 nan 0.000 0.472 100 T N -0.246 114.149 114.554 -0.265 0.000 2.894 100 T HA 0.529 4.880 4.350 0.000 0.000 0.309 100 T C -1.637 173.061 174.700 -0.004 0.000 1.208 100 T CA -0.456 61.584 62.100 -0.100 0.000 1.016 100 T CB 1.470 70.311 68.868 -0.046 0.000 1.192 100 T HN 0.156 nan 8.240 nan 0.000 0.491 101 V N 4.246 124.204 119.914 0.073 0.000 2.482 101 V HA 0.403 4.523 4.120 0.000 0.000 0.295 101 V C -0.638 175.505 176.094 0.082 0.000 1.026 101 V CA -1.023 61.334 62.300 0.097 0.000 0.856 101 V CB 1.836 33.755 31.823 0.160 0.000 1.001 101 V HN 0.901 nan 8.190 nan 0.000 0.424 102 D N 3.720 124.149 120.400 0.048 0.000 2.399 102 D HA 0.249 4.889 4.640 0.000 0.000 0.241 102 D C 0.910 177.227 176.300 0.028 0.000 1.133 102 D CA 0.022 54.043 54.000 0.035 0.000 0.890 102 D CB 0.458 41.267 40.800 0.014 0.000 1.201 102 D HN 0.509 nan 8.370 nan 0.000 0.432 103 R N 0.149 120.674 120.500 0.041 0.000 3.502 103 R HA -0.237 4.103 4.340 0.000 0.000 0.266 103 R C 0.944 177.265 176.300 0.036 0.000 1.077 103 R CA -0.083 56.035 56.100 0.030 0.000 0.718 103 R CB -1.552 28.665 30.300 -0.137 0.000 1.120 103 R HN 0.312 nan 8.270 nan 0.000 0.457 104 L N -0.608 120.690 121.223 0.126 0.000 2.209 104 L HA 0.149 4.489 4.340 0.000 0.000 0.207 104 L C 0.753 177.761 176.870 0.230 0.000 1.094 104 L CA 1.610 56.570 54.840 0.200 0.000 0.790 104 L CB 0.411 42.621 42.059 0.252 0.000 0.932 104 L HN 0.202 nan 8.230 nan 0.000 0.447 105 S N -0.594 115.188 115.700 0.137 0.000 2.501 105 S HA 0.766 5.236 4.470 0.000 0.000 0.301 105 S C -0.145 174.439 174.600 -0.028 0.000 1.096 105 S CA -0.557 57.583 58.200 -0.100 0.000 1.063 105 S CB 1.122 64.257 63.200 -0.108 0.000 1.042 105 S HN 0.398 nan 8.310 nan 0.000 0.494 106 A N 2.402 125.107 122.820 -0.192 0.000 2.386 106 A HA 0.518 4.838 4.320 0.000 0.000 0.248 106 A C 1.184 178.635 177.584 -0.222 0.000 1.082 106 A CA 0.234 52.100 52.037 -0.285 0.000 0.789 106 A CB 0.066 18.883 19.000 -0.305 0.000 1.025 106 A HN 1.072 nan 8.150 nan 0.000 0.490 107 T N -2.300 112.116 114.554 -0.230 0.000 3.016 107 T HA 0.597 4.947 4.350 0.000 0.000 0.271 107 T C 0.178 174.787 174.700 -0.151 0.000 0.968 107 T CA 0.647 62.656 62.100 -0.151 0.000 0.891 107 T CB -0.017 68.794 68.868 -0.094 0.000 1.149 107 T HN 1.956 nan 8.240 nan 0.000 0.524 108 A N -0.067 122.637 122.820 -0.194 0.000 2.605 108 A HA 0.684 5.004 4.320 0.000 0.000 0.294 108 A C -1.046 176.435 177.584 -0.173 0.000 1.062 108 A CA -0.891 51.053 52.037 -0.154 0.000 0.682 108 A CB 0.882 19.811 19.000 -0.118 0.000 1.278 108 A HN 0.426 nan 8.150 nan 0.000 0.410 109 c N -0.213 118.312 118.600 -0.125 0.000 2.719 109 c HA 1.057 5.627 4.570 0.000 0.000 0.327 109 c C 0.707 174.757 174.090 -0.068 0.000 1.238 109 c CA 0.022 56.289 56.329 -0.103 0.000 1.727 109 c CB 1.623 44.080 42.510 -0.089 0.000 2.256 109 c HN 1.641 nan 8.230 nan 0.000 0.489 110 G N -0.682 108.090 108.800 -0.047 0.000 2.698 110 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 110 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 110 G C -1.557 173.337 174.900 -0.010 0.000 1.437 110 G CA -0.316 44.768 45.100 -0.027 0.000 0.852 110 G HN 0.826 nan 8.290 nan 0.000 0.499 111 C N 1.851 121.149 119.300 -0.004 0.000 2.158 111 C HA 0.432 4.892 4.460 0.000 0.000 0.350 111 C C 0.642 175.639 174.990 0.011 0.000 1.064 111 C CA -0.558 58.464 59.018 0.006 0.000 1.507 111 C CB -1.810 25.933 27.740 0.006 0.000 1.934 111 C HN 0.451 nan 8.230 nan 0.000 0.479 112 L N 3.765 124.999 121.223 0.017 0.000 2.282 112 L HA 0.499 4.840 4.340 0.000 0.000 0.287 112 L C 0.873 177.758 176.870 0.026 0.000 1.075 112 L CA 0.451 55.303 54.840 0.021 0.000 0.839 112 L CB 0.326 42.401 42.059 0.027 0.000 1.219 112 L HN 0.858 nan 8.230 nan 0.000 0.434 113 G N 0.000 108.814 108.800 0.023 0.000 5.446 113 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 113 G CA 0.000 45.117 45.100 0.029 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925