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_A DATA FIRST_RESID 30 DATA SEQUENCE SRTACKRCRL KKIKCDQEFP SCKRCAKLEV PCVSLDPATG KDVPRSYVFF DATA SEQUENCE LEDRLAVMMR VLKEYGVDPT KIRGNIPATS DDEPFDLK 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 0.327 30 S C 0.000 174.613 174.600 0.021 0.000 1.055 30 S CA 0.000 58.214 58.200 0.023 0.000 1.107 30 S CB 0.000 63.214 63.200 0.024 0.000 0.593 31 R N 1.149 121.665 120.500 0.026 0.000 2.334 31 R HA 0.176 4.516 4.340 0.000 0.000 0.220 31 R C -0.141 176.177 176.300 0.030 0.000 0.917 31 R CA 0.687 56.802 56.100 0.024 0.000 1.073 31 R CB -0.020 30.293 30.300 0.021 0.000 1.056 31 R HN 0.871 nan 8.270 nan 0.000 0.506 32 T N -0.686 113.890 114.554 0.037 0.000 2.770 32 T HA 0.733 5.083 4.350 0.000 0.000 0.283 32 T C -0.536 174.176 174.700 0.019 0.000 0.988 32 T CA -0.764 61.362 62.100 0.043 0.000 0.957 32 T CB 2.131 71.048 68.868 0.081 0.000 0.930 32 T HN 0.089 nan 8.240 nan 0.000 0.443 33 A N 2.143 124.968 122.820 0.009 0.000 2.480 33 A HA 0.594 4.914 4.320 0.000 0.000 0.289 33 A C 0.408 177.985 177.584 -0.011 0.000 1.044 33 A CA -1.147 50.885 52.037 -0.009 0.000 0.761 33 A CB 0.177 19.175 19.000 -0.003 0.000 1.289 33 A HN 1.485 nan 8.150 nan 0.000 0.401 34 C N 2.578 121.861 119.300 -0.029 0.000 2.634 34 C HA 0.248 4.708 4.460 0.000 0.000 0.417 34 C C 1.650 176.633 174.990 -0.013 0.000 1.334 34 C CA 0.031 59.033 59.018 -0.026 0.000 1.829 34 C CB -0.527 27.181 27.740 -0.053 0.000 2.665 34 C HN 0.987 nan 8.230 nan 0.000 0.614 35 K N 1.507 121.905 120.400 -0.003 0.000 2.207 35 K HA -0.258 4.062 4.320 0.000 0.000 0.208 35 K C 2.381 178.979 176.600 -0.004 0.000 1.046 35 K CA 2.413 58.700 56.287 0.001 0.000 0.929 35 K CB -0.249 32.255 32.500 0.007 0.000 0.720 35 K HN 0.825 nan 8.250 nan 0.000 0.463 36 R N 0.779 121.272 120.500 -0.011 0.000 2.089 36 R HA -0.136 4.204 4.340 0.000 0.000 0.222 36 R C 2.450 178.742 176.300 -0.013 0.000 1.151 36 R CA 1.974 58.066 56.100 -0.012 0.000 0.908 36 R CB -0.642 29.647 30.300 -0.019 0.000 0.813 36 R HN 0.245 nan 8.270 nan 0.000 0.440 37 C N 0.702 119.991 119.300 -0.018 0.000 2.326 37 C HA -0.216 4.244 4.460 0.000 0.000 0.269 37 C C 2.799 177.782 174.990 -0.011 0.000 1.140 37 C CA 1.368 60.375 59.018 -0.017 0.000 1.798 37 C CB -1.336 26.390 27.740 -0.024 0.000 2.053 37 C HN 0.606 nan 8.230 nan 0.000 0.438 38 R N -0.068 120.428 120.500 -0.008 0.000 2.112 38 R HA -0.176 4.164 4.340 0.000 0.000 0.242 38 R C 2.270 178.568 176.300 -0.003 0.000 1.137 38 R CA 1.694 57.792 56.100 -0.004 0.000 0.944 38 R CB -0.589 29.712 30.300 0.000 0.000 0.857 38 R HN 0.579 nan 8.270 nan 0.000 0.435 39 L N 0.801 122.022 121.223 -0.003 0.000 1.956 39 L HA -0.283 4.057 4.340 0.000 0.000 0.216 39 L C 2.219 179.087 176.870 -0.004 0.000 1.073 39 L CA 1.682 56.521 54.840 -0.003 0.000 0.762 39 L CB -0.341 41.716 42.059 -0.003 0.000 0.889 39 L HN 0.181 nan 8.230 nan 0.000 0.433 40 K N 0.541 120.938 120.400 -0.006 0.000 2.209 40 K HA -0.125 4.195 4.320 0.000 0.000 0.204 40 K C 0.395 176.992 176.600 -0.006 0.000 1.048 40 K CA 0.667 56.950 56.287 -0.006 0.000 0.940 40 K CB -0.276 32.218 32.500 -0.009 0.000 0.729 40 K HN 0.366 nan 8.250 nan 0.000 0.451 41 K N 0.547 120.944 120.400 -0.006 0.000 3.239 41 K HA -0.170 4.150 4.320 0.000 0.000 0.270 41 K C 0.041 176.637 176.600 -0.006 0.000 1.083 41 K CA 0.654 56.938 56.287 -0.005 0.000 0.782 41 K CB -2.415 30.083 32.500 -0.004 0.000 1.290 41 K HN 0.455 nan 8.250 nan 0.000 0.474 42 I N -2.727 117.837 120.570 -0.009 0.000 3.108 42 I HA 0.433 4.603 4.170 0.000 0.000 0.312 42 I C -0.135 175.975 176.117 -0.013 0.000 1.095 42 I CA -1.461 59.832 61.300 -0.011 0.000 1.000 42 I CB 1.806 39.799 38.000 -0.012 0.000 1.229 42 I HN 0.143 nan 8.210 nan 0.000 0.454 43 K N 3.315 123.707 120.400 -0.013 0.000 2.150 43 K HA 0.291 4.611 4.320 0.000 0.000 0.261 43 K C -0.366 176.222 176.600 -0.021 0.000 1.127 43 K CA -0.415 55.864 56.287 -0.014 0.000 0.989 43 K CB 0.280 32.773 32.500 -0.011 0.000 1.475 43 K HN 0.655 nan 8.250 nan 0.000 0.391 44 C N 4.210 123.496 119.300 -0.025 0.000 1.912 44 C HA -0.092 4.368 4.460 0.000 0.000 0.414 44 C C 0.160 175.124 174.990 -0.043 0.000 1.545 44 C CA 0.246 59.241 59.018 -0.038 0.000 1.468 44 C CB -1.342 26.375 27.740 -0.039 0.000 2.697 44 C HN 0.781 nan 8.230 nan 0.000 0.597 45 D N 4.773 125.138 120.400 -0.058 0.000 2.741 45 D HA 0.033 4.673 4.640 0.000 0.000 0.233 45 D C 0.923 177.173 176.300 -0.084 0.000 1.160 45 D CA 0.193 54.158 54.000 -0.058 0.000 1.003 45 D CB 0.349 41.117 40.800 -0.053 0.000 1.064 45 D HN 0.717 nan 8.370 nan 0.000 0.503 46 Q N 1.232 120.990 119.800 -0.071 0.000 1.805 46 Q HA -0.221 4.119 4.340 0.000 0.000 0.216 46 Q C -0.582 175.388 176.000 -0.050 0.000 0.840 46 Q CA 1.022 56.789 55.803 -0.060 0.000 1.165 46 Q CB -0.620 28.134 28.738 0.026 0.000 1.385 46 Q HN 0.442 nan 8.270 nan 0.000 0.361 47 E N -1.096 119.001 120.200 -0.171 0.000 2.299 47 E HA 0.588 4.938 4.350 0.000 0.000 0.260 47 E C -0.997 175.406 176.600 -0.329 0.000 0.944 47 E CA -0.870 55.479 56.400 -0.086 0.000 0.815 47 E CB 1.060 30.719 29.700 -0.068 0.000 1.252 47 E HN 0.107 nan 8.360 nan 0.000 0.418 48 F N 0.726 120.607 119.950 -0.115 0.000 2.546 48 F HA 0.338 4.865 4.527 0.000 0.000 0.320 48 F C -1.624 173.888 175.800 -0.481 0.000 1.076 48 F CA -1.995 55.892 58.000 -0.188 0.000 0.928 48 F CB 1.521 40.492 39.000 -0.047 0.000 1.189 48 F HN 0.294 nan 8.300 nan 0.000 0.465 49 P HA 0.133 nan 4.420 nan 0.000 0.253 49 P C -0.592 176.609 177.300 -0.165 0.000 1.459 49 P CA 0.294 63.311 63.100 -0.138 0.000 0.908 49 P CB 0.676 32.323 31.700 -0.087 0.000 1.470 50 S N -0.063 115.483 115.700 -0.257 0.000 2.558 50 S HA 0.372 4.842 4.470 0.000 0.000 0.277 50 S C -0.626 173.829 174.600 -0.243 0.000 1.143 50 S CA -0.706 57.355 58.200 -0.232 0.000 0.865 50 S CB 0.327 63.447 63.200 -0.132 0.000 1.102 50 S HN 0.303 nan 8.310 nan 0.000 0.454 51 C N 4.027 123.192 119.300 -0.225 0.000 2.539 51 C HA 0.626 5.086 4.460 0.000 0.000 0.392 51 C C 1.873 176.796 174.990 -0.112 0.000 1.269 51 C CA -0.303 58.612 59.018 -0.172 0.000 2.250 51 C CB -0.154 27.496 27.740 -0.150 0.000 2.584 51 C HN 1.135 nan 8.230 nan 0.000 0.589 52 K N 1.200 121.547 120.400 -0.088 0.000 2.049 52 K HA -0.234 4.086 4.320 0.000 0.000 0.219 52 K C 2.321 178.890 176.600 -0.052 0.000 1.056 52 K CA 2.569 58.818 56.287 -0.063 0.000 0.946 52 K CB -0.211 32.260 32.500 -0.049 0.000 0.723 52 K HN 0.722 nan 8.250 nan 0.000 0.453 53 R N 0.154 120.625 120.500 -0.048 0.000 2.080 53 R HA -0.096 4.244 4.340 0.000 0.000 0.236 53 R C 2.442 178.718 176.300 -0.039 0.000 1.137 53 R CA 1.601 57.678 56.100 -0.038 0.000 0.943 53 R CB -1.134 29.146 30.300 -0.033 0.000 0.846 53 R HN 0.324 nan 8.270 nan 0.000 0.431 54 C N -0.219 119.052 119.300 -0.048 0.000 2.375 54 C HA -0.264 4.196 4.460 0.000 0.000 0.274 54 C C 2.692 177.658 174.990 -0.040 0.000 1.190 54 C CA 0.960 59.951 59.018 -0.045 0.000 1.775 54 C CB -1.289 26.417 27.740 -0.058 0.000 2.067 54 C HN 0.653 nan 8.230 nan 0.000 0.463 55 A N 0.356 123.147 122.820 -0.048 0.000 1.848 55 A HA -0.274 4.046 4.320 0.000 0.000 0.217 55 A C 2.095 179.660 177.584 -0.030 0.000 1.220 55 A CA 2.288 54.300 52.037 -0.042 0.000 0.645 55 A CB -0.753 18.217 19.000 -0.049 0.000 0.842 55 A HN 0.714 nan 8.150 nan 0.000 0.451 56 K N -0.671 119.711 120.400 -0.030 0.000 1.987 56 K HA -0.109 4.211 4.320 0.000 0.000 0.216 56 K C 1.746 178.335 176.600 -0.019 0.000 1.051 56 K CA 1.464 57.737 56.287 -0.023 0.000 0.942 56 K CB -0.521 31.966 32.500 -0.022 0.000 0.722 56 K HN 0.325 nan 8.250 nan 0.000 0.444 57 L N 1.057 122.268 121.223 -0.021 0.000 2.450 57 L HA -0.166 4.174 4.340 0.000 0.000 0.225 57 L C 0.810 177.671 176.870 -0.016 0.000 1.145 57 L CA 1.668 56.498 54.840 -0.017 0.000 0.801 57 L CB -1.310 40.738 42.059 -0.018 0.000 0.924 57 L HN 0.474 nan 8.230 nan 0.000 0.447 58 E N -2.659 117.530 120.200 -0.018 0.000 4.202 58 E HA -0.207 4.143 4.350 0.000 0.000 0.388 58 E C 0.561 177.152 176.600 -0.014 0.000 0.580 58 E CA 0.568 56.959 56.400 -0.015 0.000 1.386 58 E CB -0.964 28.729 29.700 -0.011 0.000 1.836 58 E HN 0.223 nan 8.360 nan 0.000 0.378 59 V N 1.506 121.410 119.914 -0.016 0.000 3.264 59 V HA 0.250 4.370 4.120 0.000 0.000 0.304 59 V C -1.999 174.087 176.094 -0.013 0.000 1.086 59 V CA -0.870 61.422 62.300 -0.013 0.000 1.090 59 V CB 0.818 32.633 31.823 -0.014 0.000 1.112 59 V HN -0.001 nan 8.190 nan 0.000 0.472 60 P HA 0.170 nan 4.420 nan 0.000 0.282 60 P C -0.959 176.338 177.300 -0.005 0.000 1.262 60 P CA -0.120 62.982 63.100 0.002 0.000 0.773 60 P CB 0.535 32.242 31.700 0.011 0.000 0.879 61 C N 5.051 124.344 119.300 -0.013 0.000 2.227 61 C HA 0.370 4.830 4.460 0.000 0.000 0.333 61 C C 0.267 175.252 174.990 -0.008 0.000 1.145 61 C CA -0.290 58.706 59.018 -0.036 0.000 1.643 61 C CB -1.302 26.383 27.740 -0.092 0.000 2.185 61 C HN 0.434 nan 8.230 nan 0.000 0.497 62 V N 7.400 127.316 119.914 0.003 0.000 2.448 62 V HA 0.642 4.762 4.120 0.000 0.000 0.295 62 V C 0.013 176.125 176.094 0.030 0.000 1.025 62 V CA -0.087 62.233 62.300 0.034 0.000 0.859 62 V CB 2.389 34.235 31.823 0.039 0.000 0.988 62 V HN 0.946 nan 8.190 nan 0.000 0.431 63 S N 7.215 122.951 115.700 0.059 0.000 2.508 63 S HA 0.540 5.010 4.470 0.000 0.000 0.284 63 S C -0.321 174.317 174.600 0.064 0.000 1.192 63 S CA -0.625 57.611 58.200 0.060 0.000 1.070 63 S CB 1.576 64.829 63.200 0.088 0.000 1.004 63 S HN 0.780 nan 8.310 nan 0.000 0.493 64 L N 3.345 124.597 121.223 0.048 0.000 2.312 64 L HA 0.170 4.510 4.340 0.000 0.000 0.287 64 L C 0.052 176.952 176.870 0.050 0.000 1.091 64 L CA -0.358 54.509 54.840 0.045 0.000 0.846 64 L CB 0.157 42.236 42.059 0.032 0.000 1.219 64 L HN 0.776 nan 8.230 nan 0.000 0.439 65 D N 7.989 128.425 120.400 0.059 0.000 2.570 65 D HA -0.046 4.594 4.640 0.000 0.000 0.243 65 D C -1.446 174.879 176.300 0.042 0.000 1.171 65 D CA -1.241 52.792 54.000 0.055 0.000 0.879 65 D CB 1.305 42.140 40.800 0.059 0.000 1.143 65 D HN 0.353 nan 8.370 nan 0.000 0.511 66 P HA -0.271 nan 4.420 nan 0.000 0.208 66 P C 1.053 178.369 177.300 0.026 0.000 1.180 66 P CA 2.178 65.296 63.100 0.029 0.000 0.935 66 P CB -0.117 31.599 31.700 0.026 0.000 0.785 67 A N 0.187 123.021 122.820 0.024 0.000 1.844 67 A HA -0.229 4.091 4.320 0.000 0.000 0.214 67 A C 2.446 180.046 177.584 0.027 0.000 1.217 67 A CA 3.743 55.794 52.037 0.022 0.000 0.644 67 A CB -2.214 16.797 19.000 0.018 0.000 0.850 67 A HN 0.455 nan 8.150 nan 0.000 0.456 68 T N -2.933 111.640 114.554 0.031 0.000 2.918 68 T HA 0.176 4.526 4.350 0.000 0.000 0.271 68 T C 1.658 176.379 174.700 0.034 0.000 1.104 68 T CA 1.637 63.758 62.100 0.035 0.000 1.114 68 T CB -0.975 67.918 68.868 0.041 0.000 0.855 68 T HN 2.181 nan 8.240 nan 0.000 0.518 69 G N 1.126 109.946 108.800 0.033 0.000 2.155 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 69 G C 0.015 174.936 174.900 0.035 0.000 0.983 69 G CA 0.636 45.755 45.100 0.031 0.000 0.676 69 G HN 0.745 nan 8.290 nan 0.000 0.528 70 K N 0.147 120.572 120.400 0.042 0.000 2.132 70 K HA 0.526 4.846 4.320 0.000 0.000 0.241 70 K C -0.368 176.263 176.600 0.052 0.000 1.000 70 K CA -0.992 55.321 56.287 0.044 0.000 0.911 70 K CB 0.721 33.248 32.500 0.045 0.000 1.093 70 K HN 0.045 nan 8.250 nan 0.000 0.460 71 D N 0.493 120.922 120.400 0.048 0.000 2.362 71 D HA 0.210 4.850 4.640 0.000 0.000 0.242 71 D C -0.878 175.473 176.300 0.084 0.000 1.132 71 D CA 0.008 54.042 54.000 0.056 0.000 0.907 71 D CB 0.928 41.753 40.800 0.042 0.000 1.195 71 D HN 0.012 nan 8.370 nan 0.000 0.429 72 V N 3.117 123.096 119.914 0.109 0.000 2.555 72 V HA 0.216 4.336 4.120 0.000 0.000 0.283 72 V C -2.469 173.737 176.094 0.185 0.000 1.020 72 V CA -1.463 60.941 62.300 0.174 0.000 0.883 72 V CB 1.848 33.782 31.823 0.185 0.000 1.030 72 V HN 0.379 nan 8.190 nan 0.000 0.448 73 P HA 0.196 nan 4.420 nan 0.000 0.262 73 P C 0.976 178.435 177.300 0.264 0.000 1.199 73 P CA 0.183 63.396 63.100 0.188 0.000 0.763 73 P CB 0.529 32.338 31.700 0.180 0.000 0.790 74 R N 1.954 122.580 120.500 0.209 0.000 2.159 74 R HA -0.127 4.213 4.340 0.000 0.000 0.237 74 R C 1.912 178.488 176.300 0.459 0.000 1.131 74 R CA 1.893 58.190 56.100 0.328 0.000 0.982 74 R CB -0.674 29.602 30.300 -0.041 0.000 0.868 74 R HN 0.564 nan 8.270 nan 0.000 0.453 75 S N 0.411 116.311 115.700 0.333 0.000 2.371 75 S HA -0.195 4.275 4.470 0.000 0.000 0.224 75 S C 1.925 176.816 174.600 0.486 0.000 1.029 75 S CA 0.739 59.175 58.200 0.394 0.000 0.978 75 S CB -0.712 62.657 63.200 0.283 0.000 0.833 75 S HN 0.404 nan 8.310 nan 0.000 0.466 76 Y N 3.142 123.634 120.300 0.320 0.000 2.193 76 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 76 Y C 2.171 178.203 175.900 0.221 0.000 1.166 76 Y CA 1.070 59.383 58.100 0.355 0.000 1.181 76 Y CB -0.845 37.761 38.460 0.243 0.000 0.976 76 Y HN 0.146 nan 8.280 nan 0.000 0.520 77 V N -0.210 119.703 119.914 -0.002 0.000 2.427 77 V HA -0.241 3.879 4.120 0.000 0.000 0.248 77 V C 2.187 178.215 176.094 -0.111 0.000 1.051 77 V CA 1.676 63.852 62.300 -0.206 0.000 1.048 77 V CB -1.109 30.670 31.823 -0.073 0.000 0.666 77 V HN 0.427 nan 8.190 nan 0.000 0.456 78 F N 1.576 121.541 119.950 0.025 0.000 2.043 78 F HA -0.279 4.248 4.527 0.000 0.000 0.297 78 F C 2.231 178.022 175.800 -0.014 0.000 1.121 78 F CA 2.257 60.288 58.000 0.052 0.000 1.199 78 F CB -0.794 38.317 39.000 0.185 0.000 0.968 78 F HN 0.314 nan 8.300 nan 0.000 0.478 79 F N -0.112 119.820 119.950 -0.029 0.000 2.206 79 F HA -0.073 4.454 4.527 0.000 0.000 0.298 79 F C 1.796 177.482 175.800 -0.189 0.000 1.090 79 F CA 1.174 59.088 58.000 -0.144 0.000 1.323 79 F CB -1.188 37.829 39.000 0.029 0.000 1.028 79 F HN 0.006 nan 8.300 nan 0.000 0.492 80 L N 1.217 121.483 121.223 -1.594 0.000 2.187 80 L HA -0.154 4.186 4.340 0.000 0.000 0.213 80 L C 2.197 178.638 176.870 -0.716 0.000 1.100 80 L CA 1.804 55.819 54.840 -1.376 0.000 0.765 80 L CB -0.907 40.459 42.059 -1.156 0.000 0.904 80 L HN 0.297 nan 8.230 nan 0.000 0.437 81 E N -1.114 118.751 120.200 -0.558 0.000 2.152 81 E HA -0.234 4.116 4.350 0.000 0.000 0.192 81 E C 1.709 178.086 176.600 -0.371 0.000 0.983 81 E CA 1.073 57.230 56.400 -0.404 0.000 0.818 81 E CB -0.129 29.367 29.700 -0.340 0.000 0.758 81 E HN 0.692 nan 8.360 nan 0.000 0.467 82 D N 0.939 121.080 120.400 -0.432 0.000 2.104 82 D HA -0.235 4.405 4.640 0.000 0.000 0.194 82 D C 2.072 178.252 176.300 -0.200 0.000 0.994 82 D CA 1.127 54.939 54.000 -0.315 0.000 0.830 82 D CB 0.029 40.636 40.800 -0.321 0.000 0.959 82 D HN -0.140 nan 8.370 nan 0.000 0.452 83 R N -0.138 120.236 120.500 -0.210 0.000 2.139 83 R HA -0.033 4.307 4.340 0.000 0.000 0.243 83 R C 2.289 178.503 176.300 -0.143 0.000 1.145 83 R CA 0.942 56.959 56.100 -0.138 0.000 0.976 83 R CB -0.648 29.558 30.300 -0.157 0.000 0.866 83 R HN 0.378 nan 8.270 nan 0.000 0.449 84 L N -0.953 120.158 121.223 -0.185 0.000 2.093 84 L HA -0.095 4.245 4.340 0.000 0.000 0.208 84 L C 2.261 179.062 176.870 -0.115 0.000 1.085 84 L CA 1.278 56.032 54.840 -0.143 0.000 0.755 84 L CB -0.659 41.313 42.059 -0.146 0.000 0.904 84 L HN 0.332 nan 8.230 nan 0.000 0.435 85 A N -0.002 122.742 122.820 -0.127 0.000 1.883 85 A HA -0.186 4.134 4.320 0.000 0.000 0.217 85 A C 2.254 179.796 177.584 -0.069 0.000 1.186 85 A CA 2.069 54.047 52.037 -0.098 0.000 0.624 85 A CB -0.841 18.092 19.000 -0.111 0.000 0.822 85 A HN 0.236 nan 8.150 nan 0.000 0.444 86 V N -0.831 119.044 119.914 -0.065 0.000 2.255 86 V HA -0.321 3.799 4.120 0.000 0.000 0.247 86 V C 2.540 178.604 176.094 -0.049 0.000 1.051 86 V CA 2.309 64.583 62.300 -0.043 0.000 1.018 86 V CB -0.874 30.931 31.823 -0.030 0.000 0.641 86 V HN 0.490 nan 8.190 nan 0.000 0.445 87 M N -0.875 118.687 119.600 -0.064 0.000 2.195 87 M HA -0.179 4.301 4.480 0.000 0.000 0.260 87 M C 2.040 178.296 176.300 -0.073 0.000 1.066 87 M CA 1.974 57.229 55.300 -0.075 0.000 1.089 87 M CB -0.859 31.692 32.600 -0.081 0.000 1.377 87 M HN 0.268 nan 8.290 nan 0.000 0.411 88 M N -2.046 117.517 119.600 -0.063 0.000 2.334 88 M HA -0.080 4.400 4.480 0.000 0.000 0.266 88 M C 2.100 178.381 176.300 -0.033 0.000 1.082 88 M CA 1.019 56.288 55.300 -0.051 0.000 1.141 88 M CB -0.197 32.372 32.600 -0.052 0.000 1.380 88 M HN 0.170 nan 8.290 nan 0.000 0.440 89 R N 0.495 120.979 120.500 -0.027 0.000 2.070 89 R HA -0.121 4.219 4.340 0.000 0.000 0.227 89 R C 1.860 178.164 176.300 0.007 0.000 1.147 89 R CA 1.921 58.018 56.100 -0.006 0.000 0.924 89 R CB -0.634 29.665 30.300 -0.001 0.000 0.827 89 R HN 0.133 nan 8.270 nan 0.000 0.431 90 V N 1.650 121.558 119.914 -0.009 0.000 2.223 90 V HA -0.333 3.787 4.120 0.000 0.000 0.253 90 V C 2.397 178.464 176.094 -0.046 0.000 1.061 90 V CA 2.275 64.562 62.300 -0.022 0.000 1.035 90 V CB -0.800 30.967 31.823 -0.092 0.000 0.653 90 V HN 0.438 nan 8.190 nan 0.000 0.454 91 L N -0.622 120.532 121.223 -0.116 0.000 2.353 91 L HA -0.130 4.210 4.340 0.000 0.000 0.220 91 L C 2.276 179.147 176.870 0.003 0.000 1.133 91 L CA 1.866 56.638 54.840 -0.114 0.000 0.798 91 L CB -0.623 41.370 42.059 -0.110 0.000 0.922 91 L HN 0.274 nan 8.230 nan 0.000 0.445 92 K N -0.879 119.535 120.400 0.023 0.000 2.067 92 K HA -0.078 4.242 4.320 0.000 0.000 0.203 92 K C 1.860 178.509 176.600 0.082 0.000 1.048 92 K CA 0.939 57.249 56.287 0.039 0.000 0.954 92 K CB 0.071 32.581 32.500 0.016 0.000 0.737 92 K HN 0.348 nan 8.250 nan 0.000 0.444 93 E N -0.024 120.245 120.200 0.116 0.000 2.035 93 E HA -0.238 4.112 4.350 0.000 0.000 0.204 93 E C 1.594 178.312 176.600 0.198 0.000 1.025 93 E CA 1.692 58.181 56.400 0.149 0.000 0.835 93 E CB -0.273 29.551 29.700 0.207 0.000 0.764 93 E HN 0.305 nan 8.360 nan 0.000 0.457 94 Y N -0.161 120.134 120.300 -0.007 0.000 2.736 94 Y HA 0.012 4.562 4.550 0.000 0.000 0.298 94 Y C 1.405 177.301 175.900 -0.007 0.000 1.156 94 Y CA 1.058 59.154 58.100 -0.007 0.000 1.384 94 Y CB -0.356 38.100 38.460 -0.006 0.000 0.976 94 Y HN 0.240 nan 8.280 nan 0.000 0.556 95 G N -0.471 108.417 108.800 0.147 0.000 2.207 95 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 95 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 95 G C -0.455 174.484 174.900 0.064 0.000 1.053 95 G CA -0.010 45.137 45.100 0.079 0.000 0.764 95 G HN 0.244 nan 8.290 nan 0.000 0.495 96 V N -1.656 118.291 119.914 0.056 0.000 3.156 96 V HA 0.947 5.067 4.120 0.000 0.000 0.310 96 V C 0.301 176.399 176.094 0.007 0.000 1.234 96 V CA -0.100 62.214 62.300 0.023 0.000 1.065 96 V CB 2.114 33.944 31.823 0.011 0.000 1.088 96 V HN 0.420 nan 8.190 nan 0.000 0.451 97 D N -0.452 119.944 120.400 -0.007 0.000 2.640 97 D HA 0.254 4.894 4.640 0.000 0.000 0.120 97 D C -2.630 173.655 176.300 -0.025 0.000 1.354 97 D CA -0.020 53.971 54.000 -0.014 0.000 1.528 97 D CB -0.885 39.909 40.800 -0.011 0.000 1.963 97 D HN 0.457 nan 8.370 nan 0.000 0.191 98 P HA 0.322 nan 4.420 nan 0.000 0.279 98 P C -0.762 176.522 177.300 -0.028 0.000 1.318 98 P CA 0.327 63.410 63.100 -0.028 0.000 0.819 98 P CB 0.533 32.218 31.700 -0.026 0.000 0.927 99 T N 0.927 115.461 114.554 -0.034 0.000 2.889 99 T HA 0.286 4.636 4.350 0.000 0.000 0.291 99 T C 0.199 174.880 174.700 -0.032 0.000 0.995 99 T CA -0.940 61.141 62.100 -0.033 0.000 1.092 99 T CB 1.332 70.178 68.868 -0.037 0.000 0.954 99 T HN 0.150 nan 8.240 nan 0.000 0.506 100 K N 1.898 122.281 120.400 -0.028 0.000 2.382 100 K HA 0.323 4.643 4.320 0.000 0.000 0.275 100 K C 0.480 177.061 176.600 -0.031 0.000 1.009 100 K CA -0.356 55.914 56.287 -0.028 0.000 0.970 100 K CB 0.184 32.670 32.500 -0.023 0.000 0.934 100 K HN 0.738 nan 8.250 nan 0.000 0.479 101 I N -0.127 120.423 120.570 -0.034 0.000 5.090 101 I HA 0.442 4.612 4.170 0.000 0.000 0.236 101 I C 1.199 177.294 176.117 -0.037 0.000 0.676 101 I CA -0.931 60.347 61.300 -0.037 0.000 2.675 101 I CB 0.503 38.478 38.000 -0.042 0.000 1.445 101 I HN 0.643 nan 8.210 nan 0.000 0.516 102 R N 0.184 120.659 120.500 -0.043 0.000 3.602 102 R HA 0.137 4.477 4.340 0.000 0.000 0.030 102 R C 0.771 177.036 176.300 -0.058 0.000 0.816 102 R CA 0.560 56.630 56.100 -0.050 0.000 2.885 102 R CB -0.545 29.728 30.300 -0.046 0.000 1.029 102 R HN 0.675 nan 8.270 nan 0.000 0.515 103 G N 1.509 110.277 108.800 -0.053 0.000 2.651 103 G HA2 0.383 4.343 3.960 0.000 0.000 0.260 103 G HA3 0.383 4.343 3.960 0.000 0.000 0.260 103 G C -0.431 174.439 174.900 -0.049 0.000 1.216 103 G CA 0.138 45.206 45.100 -0.053 0.000 0.913 103 G HN 0.569 nan 8.290 nan 0.000 0.535 104 N N -1.823 116.850 118.700 -0.046 0.000 3.046 104 N HA 0.207 4.947 4.740 0.000 0.000 0.243 104 N C 0.317 175.804 175.510 -0.038 0.000 1.452 104 N CA -0.747 52.277 53.050 -0.042 0.000 0.882 104 N CB 1.347 39.809 38.487 -0.041 0.000 1.425 104 N HN 0.430 nan 8.380 nan 0.000 0.517 105 I N -1.189 119.359 120.570 -0.036 0.000 2.522 105 I HA 0.350 4.520 4.170 0.000 0.000 0.240 105 I C -1.488 174.612 176.117 -0.028 0.000 1.078 105 I CA 0.312 61.592 61.300 -0.033 0.000 1.422 105 I CB -0.418 37.559 38.000 -0.037 0.000 1.188 105 I HN 0.535 nan 8.210 nan 0.000 0.442 106 P HA 0.367 nan 4.420 nan 0.000 0.287 106 P C -0.190 177.097 177.300 -0.021 0.000 1.279 106 P CA -0.413 62.674 63.100 -0.022 0.000 0.867 106 P CB 1.387 33.075 31.700 -0.020 0.000 1.127 107 A N 0.523 123.333 122.820 -0.017 0.000 2.277 107 A HA -0.033 4.287 4.320 0.000 0.000 0.208 107 A C 1.347 178.922 177.584 -0.016 0.000 1.202 107 A CA 1.634 53.661 52.037 -0.016 0.000 0.762 107 A CB -1.263 17.729 19.000 -0.013 0.000 0.770 107 A HN 0.654 nan 8.150 nan 0.000 0.487 108 T N -4.176 110.368 114.554 -0.017 0.000 3.084 108 T HA 0.324 4.674 4.350 0.000 0.000 0.270 108 T C 0.652 175.341 174.700 -0.019 0.000 1.008 108 T CA 0.457 62.547 62.100 -0.017 0.000 0.900 108 T CB -0.091 68.769 68.868 -0.014 0.000 1.084 108 T HN 0.156 nan 8.240 nan 0.000 0.538 109 S N 1.422 117.108 115.700 -0.023 0.000 2.666 109 S HA 0.514 4.984 4.470 0.000 0.000 0.279 109 S C -0.358 174.226 174.600 -0.026 0.000 1.149 109 S CA -0.745 57.440 58.200 -0.025 0.000 1.020 109 S CB 0.594 63.777 63.200 -0.029 0.000 1.127 109 S HN 0.491 nan 8.310 nan 0.000 0.537 110 D N 0.455 120.838 120.400 -0.028 0.000 2.388 110 D HA 0.426 5.066 4.640 0.000 0.000 0.254 110 D C -0.624 175.653 176.300 -0.038 0.000 1.111 110 D CA -0.454 53.529 54.000 -0.029 0.000 0.993 110 D CB 0.556 41.339 40.800 -0.027 0.000 1.118 110 D HN 0.553 nan 8.370 nan 0.000 0.502 111 D N -1.138 119.236 120.400 -0.044 0.000 2.478 111 D HA 0.210 4.850 4.640 0.000 0.000 0.263 111 D C -0.171 176.080 176.300 -0.082 0.000 1.153 111 D CA -0.753 53.212 54.000 -0.059 0.000 1.038 111 D CB 0.572 41.337 40.800 -0.059 0.000 1.120 111 D HN 0.122 nan 8.370 nan 0.000 0.564 112 E N -0.278 119.853 120.200 -0.115 0.000 2.374 112 E HA 0.350 4.700 4.350 0.000 0.000 0.260 112 E C -2.217 174.254 176.600 -0.216 0.000 1.101 112 E CA -1.389 54.913 56.400 -0.164 0.000 0.907 112 E CB 0.860 30.434 29.700 -0.211 0.000 1.014 112 E HN 0.386 nan 8.360 nan 0.000 0.427 113 P HA 0.253 nan 4.420 nan 0.000 0.322 113 P C -1.240 175.940 177.300 -0.200 0.000 1.829 113 P CA -0.631 62.314 63.100 -0.258 0.000 1.441 113 P CB 0.288 31.936 31.700 -0.087 0.000 1.444 114 F N 2.327 122.277 119.950 0.001 0.000 2.484 114 F HA -0.061 4.466 4.527 0.000 0.000 0.387 114 F C 1.984 177.785 175.800 0.001 0.000 0.994 114 F CA 1.921 59.922 58.000 0.001 0.000 1.223 114 F CB -0.272 38.729 39.000 0.002 0.000 0.917 114 F HN 0.631 nan 8.300 nan 0.000 0.572 115 D N 1.576 122.077 120.400 0.167 0.000 4.365 115 D HA -0.334 4.306 4.640 0.000 0.000 0.198 115 D C 1.091 177.418 176.300 0.046 0.000 0.997 115 D CA 2.421 56.477 54.000 0.093 0.000 2.182 115 D CB -1.234 39.621 40.800 0.092 0.000 1.147 115 D HN 0.508 nan 8.370 nan 0.000 0.409 116 L N -0.460 120.786 121.223 0.039 0.000 2.456 116 L HA 0.329 4.669 4.340 0.000 0.000 0.224 116 L C 1.409 178.279 176.870 -0.001 0.000 1.148 116 L CA 1.309 56.160 54.840 0.019 0.000 0.825 116 L CB -0.988 41.087 42.059 0.026 0.000 0.937 116 L HN 0.678 nan 8.230 nan 0.000 0.450 117 K N 0.000 120.390 120.400 -0.017 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 117 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543