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 3ohc_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.607 176.600 0.011 0.000 0.000 19 K CA 0.000 56.294 56.287 0.012 0.000 0.000 19 K CB 0.000 32.507 32.500 0.011 0.000 0.000 20 A N 1.566 124.395 122.820 0.015 0.000 1.757 20 A HA 0.205 4.525 4.320 0.000 0.000 0.239 20 A C -1.424 176.175 177.584 0.025 0.000 1.739 20 A CA -0.717 51.328 52.037 0.014 0.000 1.801 20 A CB -0.020 18.984 19.000 0.007 0.000 0.739 20 A HN -0.045 nan 8.150 nan 0.000 0.864 21 K N 1.626 122.045 120.400 0.032 0.000 2.307 21 K HA 0.159 4.479 4.320 0.000 0.000 0.285 21 K C 1.401 178.039 176.600 0.064 0.000 1.073 21 K CA 0.018 56.334 56.287 0.050 0.000 0.996 21 K CB 0.658 33.188 32.500 0.049 0.000 0.994 21 K HN 0.523 nan 8.250 nan 0.000 0.452 22 V N 2.609 122.572 119.914 0.083 0.000 3.244 22 V HA -0.266 3.854 4.120 0.000 0.000 0.273 22 V C 2.201 178.369 176.094 0.124 0.000 1.180 22 V CA 1.647 63.997 62.300 0.082 0.000 1.182 22 V CB -0.877 31.023 31.823 0.128 0.000 0.796 22 V HN 0.608 nan 8.190 nan 0.000 0.543 23 K N 2.244 122.741 120.400 0.161 0.000 2.007 23 K HA 0.019 4.339 4.320 0.000 0.000 0.206 23 K C 1.973 178.671 176.600 0.164 0.000 1.047 23 K CA 1.730 58.145 56.287 0.213 0.000 0.937 23 K CB -0.601 32.005 32.500 0.177 0.000 0.718 23 K HN 0.328 nan 8.250 nan 0.000 0.438 24 A N -0.048 122.831 122.820 0.099 0.000 2.239 24 A HA 0.001 4.321 4.320 0.000 0.000 0.209 24 A C 1.643 179.250 177.584 0.038 0.000 1.171 24 A CA 1.365 53.445 52.037 0.071 0.000 0.768 24 A CB -0.763 18.267 19.000 0.050 0.000 0.790 24 A HN 0.457 nan 8.150 nan 0.000 0.478 25 T N 0.130 114.692 114.554 0.013 0.000 3.118 25 T HA 0.274 4.624 4.350 0.000 0.000 0.260 25 T C 0.351 175.005 174.700 -0.076 0.000 1.139 25 T CA 0.667 62.742 62.100 -0.042 0.000 1.085 25 T CB -0.410 68.409 68.868 -0.081 0.000 0.934 25 T HN 0.349 nan 8.240 nan 0.000 0.518 26 L N -0.975 120.223 121.223 -0.042 0.000 2.376 26 L HA 0.690 5.031 4.340 0.000 0.000 0.258 26 L C 1.047 177.993 176.870 0.127 0.000 1.013 26 L CA -1.364 53.438 54.840 -0.064 0.000 0.822 26 L CB 1.604 43.432 42.059 -0.384 0.000 1.388 26 L HN 0.027 nan 8.230 nan 0.000 0.413 27 G N -0.264 108.628 108.800 0.154 0.000 3.229 27 G HA2 0.192 4.152 3.960 0.000 0.000 0.165 27 G HA3 0.192 4.152 3.960 0.000 0.000 0.165 27 G C -0.309 174.754 174.900 0.272 0.000 1.753 27 G CA -0.290 44.916 45.100 0.176 0.000 1.054 27 G HN 0.639 nan 8.290 nan 0.000 0.544 28 E N 1.018 121.323 120.200 0.176 0.000 1.998 28 E HA 0.334 4.684 4.350 0.000 0.000 0.257 28 E C -1.222 175.461 176.600 0.139 0.000 1.038 28 E CA -0.251 56.207 56.400 0.096 0.000 0.869 28 E CB 0.363 30.084 29.700 0.035 0.000 1.135 28 E HN 0.346 nan 8.360 nan 0.000 0.430 29 F N -0.290 119.677 119.950 0.028 0.000 2.495 29 F HA 0.417 4.944 4.527 0.000 0.000 0.327 29 F C -0.170 175.655 175.800 0.041 0.000 1.103 29 F CA -1.700 56.320 58.000 0.033 0.000 0.949 29 F CB 1.001 40.028 39.000 0.045 0.000 1.142 29 F HN -0.022 nan 8.300 nan 0.000 0.457 30 D N 5.762 126.190 120.400 0.045 0.000 2.374 30 D HA 0.116 4.756 4.640 0.000 0.000 0.240 30 D C 0.316 176.666 176.300 0.083 0.000 1.229 30 D CA -0.460 53.530 54.000 -0.016 0.000 0.895 30 D CB 0.685 41.489 40.800 0.007 0.000 1.046 30 D HN 0.784 nan 8.370 nan 0.000 0.498 31 L N 2.123 123.364 121.223 0.030 0.000 2.672 31 L HA 0.459 4.799 4.340 0.000 0.000 0.238 31 L C 0.821 177.745 176.870 0.090 0.000 1.392 31 L CA -0.296 54.633 54.840 0.148 0.000 1.238 31 L CB -0.078 42.062 42.059 0.135 0.000 1.548 31 L HN 0.264 nan 8.230 nan 0.000 0.423 32 R N -0.614 119.944 120.500 0.096 0.000 2.702 32 R HA 0.133 4.473 4.340 0.000 0.000 0.223 32 R C 0.109 176.500 176.300 0.150 0.000 0.953 32 R CA -0.221 55.941 56.100 0.104 0.000 1.068 32 R CB 0.393 30.731 30.300 0.063 0.000 1.600 32 R HN 0.545 nan 8.270 nan 0.000 0.602 33 D N 0.329 120.779 120.400 0.083 0.000 2.389 33 D HA -0.051 4.589 4.640 0.000 0.000 0.247 33 D C -0.370 175.946 176.300 0.027 0.000 1.128 33 D CA -0.068 53.911 54.000 -0.034 0.000 0.884 33 D CB 0.685 41.436 40.800 -0.082 0.000 1.194 33 D HN 0.343 nan 8.370 nan 0.000 0.441 34 Y N 1.266 121.589 120.300 0.037 0.000 2.774 34 Y HA 0.505 5.055 4.550 0.000 0.000 0.305 34 Y C 1.017 176.930 175.900 0.021 0.000 1.067 34 Y CA -0.632 57.487 58.100 0.031 0.000 1.304 34 Y CB 0.251 38.724 38.460 0.020 0.000 1.209 34 Y HN 0.274 nan 8.280 nan 0.000 0.543 35 R N 0.211 120.643 120.500 -0.114 0.000 2.612 35 R HA 0.050 4.390 4.340 0.000 0.000 0.260 35 R C 0.307 176.583 176.300 -0.040 0.000 0.943 35 R CA 0.128 56.183 56.100 -0.076 0.000 1.036 35 R CB 0.222 30.430 30.300 -0.153 0.000 1.520 35 R HN 0.309 nan 8.270 nan 0.000 0.563 36 N N 2.608 121.290 118.700 -0.029 0.000 3.117 36 N HA -0.064 4.676 4.740 0.000 0.000 0.323 36 N C 1.281 176.784 175.510 -0.012 0.000 1.245 36 N CA 0.335 53.378 53.050 -0.013 0.000 1.191 36 N CB -0.275 38.219 38.487 0.013 0.000 1.451 36 N HN 0.041 nan 8.380 nan 0.000 0.555 37 V N -1.146 118.759 119.914 -0.015 0.000 2.236 37 V HA -0.377 3.743 4.120 0.000 0.000 0.255 37 V C 1.906 177.967 176.094 -0.055 0.000 1.068 37 V CA 1.911 64.198 62.300 -0.021 0.000 1.044 37 V CB -0.935 30.875 31.823 -0.022 0.000 0.653 37 V HN 0.419 nan 8.190 nan 0.000 0.448 38 E N 0.180 120.339 120.200 -0.068 0.000 2.219 38 E HA -0.158 4.192 4.350 0.000 0.000 0.198 38 E C 2.225 178.725 176.600 -0.167 0.000 0.998 38 E CA 1.674 58.013 56.400 -0.102 0.000 0.818 38 E CB -0.333 29.315 29.700 -0.086 0.000 0.741 38 E HN 0.673 nan 8.360 nan 0.000 0.477 39 V N 1.393 121.208 119.914 -0.164 0.000 2.223 39 V HA -0.277 3.843 4.120 0.000 0.000 0.244 39 V C 2.373 178.253 176.094 -0.355 0.000 1.045 39 V CA 1.603 63.735 62.300 -0.280 0.000 1.000 39 V CB -0.572 31.154 31.823 -0.162 0.000 0.635 39 V HN 0.254 nan 8.190 nan 0.000 0.445 40 L N -0.116 121.037 121.223 -0.116 0.000 2.012 40 L HA -0.221 4.119 4.340 0.000 0.000 0.210 40 L C 2.599 179.432 176.870 -0.060 0.000 1.073 40 L CA 1.880 56.750 54.840 0.049 0.000 0.748 40 L CB -0.783 41.355 42.059 0.131 0.000 0.891 40 L HN 0.291 nan 8.230 nan 0.000 0.431 41 K N 0.959 121.301 120.400 -0.096 0.000 2.228 41 K HA -0.221 4.099 4.320 0.000 0.000 0.205 41 K C 1.877 178.390 176.600 -0.144 0.000 1.045 41 K CA 1.364 57.599 56.287 -0.087 0.000 0.931 41 K CB -0.290 32.161 32.500 -0.083 0.000 0.727 41 K HN 0.065 nan 8.250 nan 0.000 0.458 42 R N -0.780 119.522 120.500 -0.330 0.000 2.404 42 R HA 0.074 4.414 4.340 0.000 0.000 0.236 42 R C -0.148 175.904 176.300 -0.412 0.000 1.044 42 R CA 0.126 55.989 56.100 -0.395 0.000 1.133 42 R CB -0.214 29.775 30.300 -0.518 0.000 1.142 42 R HN 0.200 nan 8.270 nan 0.000 0.512 43 F N -0.487 119.434 119.950 -0.047 0.000 2.791 43 F HA 0.219 4.746 4.527 0.000 0.000 0.316 43 F C -0.380 175.411 175.800 -0.016 0.000 1.134 43 F CA -0.549 57.435 58.000 -0.027 0.000 1.222 43 F CB 1.111 40.100 39.000 -0.017 0.000 1.034 43 F HN -0.031 nan 8.300 nan 0.000 0.516 44 L N 0.219 121.518 121.223 0.126 0.000 2.928 44 L HA 0.199 4.539 4.340 0.000 0.000 0.318 44 L C 0.784 177.681 176.870 0.044 0.000 1.305 44 L CA -0.469 54.418 54.840 0.078 0.000 0.756 44 L CB -0.084 42.007 42.059 0.053 0.000 1.155 44 L HN 0.207 nan 8.230 nan 0.000 0.561 45 S N -0.688 115.039 115.700 0.045 0.000 2.743 45 S HA -0.296 4.174 4.470 0.000 0.000 0.629 45 S C 0.759 175.369 174.600 0.017 0.000 3.251 45 S CA 1.217 59.435 58.200 0.030 0.000 3.727 45 S CB -0.272 62.947 63.200 0.032 0.000 0.334 45 S HN 0.454 nan 8.310 nan 0.000 1.636 46 E N 1.078 121.288 120.200 0.016 0.000 2.734 46 E HA 0.247 4.597 4.350 0.000 0.000 0.211 46 E C 1.011 177.621 176.600 0.016 0.000 0.991 46 E CA 0.688 57.095 56.400 0.011 0.000 1.065 46 E CB 0.572 30.276 29.700 0.008 0.000 1.047 46 E HN 0.776 nan 8.360 nan 0.000 0.470 47 T N -3.389 111.178 114.554 0.022 0.000 2.964 47 T HA 0.316 4.666 4.350 0.000 0.000 0.250 47 T C 1.429 176.150 174.700 0.036 0.000 0.982 47 T CA 0.379 62.496 62.100 0.028 0.000 0.959 47 T CB 1.207 70.093 68.868 0.029 0.000 1.141 47 T HN 0.170 nan 8.240 nan 0.000 0.494 48 G N 1.927 110.748 108.800 0.034 0.000 2.205 48 G HA2 -0.144 3.816 3.960 0.000 0.000 0.180 48 G HA3 -0.144 3.816 3.960 0.000 0.000 0.180 48 G C -0.086 174.840 174.900 0.044 0.000 1.004 48 G CA -0.582 44.539 45.100 0.036 0.000 0.670 48 G HN 0.532 nan 8.290 nan 0.000 0.496 49 K N 0.586 121.014 120.400 0.047 0.000 2.202 49 K HA 0.516 4.836 4.320 0.000 0.000 0.264 49 K C 0.419 177.050 176.600 0.052 0.000 1.010 49 K CA -0.732 55.585 56.287 0.051 0.000 0.940 49 K CB 1.198 33.725 32.500 0.045 0.000 0.983 49 K HN 0.011 nan 8.250 nan 0.000 0.475 50 I N 3.069 123.667 120.570 0.046 0.000 2.598 50 I HA -0.012 4.158 4.170 0.000 0.000 0.284 50 I C 0.603 176.741 176.117 0.035 0.000 1.140 50 I CA 0.062 61.385 61.300 0.038 0.000 1.420 50 I CB -0.457 37.553 38.000 0.017 0.000 1.387 50 I HN 0.396 nan 8.210 nan 0.000 0.553 51 L N 8.845 130.098 121.223 0.051 0.000 2.397 51 L HA 0.301 4.641 4.340 0.000 0.000 0.271 51 L C -1.852 175.027 176.870 0.016 0.000 1.148 51 L CA -1.606 53.265 54.840 0.052 0.000 0.825 51 L CB 0.509 42.633 42.059 0.108 0.000 1.117 51 L HN 0.386 nan 8.230 nan 0.000 0.456 52 P HA 0.162 nan 4.420 nan 0.000 0.274 52 P C -0.040 177.263 177.300 0.004 0.000 1.237 52 P CA -0.440 62.663 63.100 0.006 0.000 0.793 52 P CB 0.774 32.482 31.700 0.013 0.000 0.977 53 R N 0.698 121.195 120.500 -0.005 0.000 2.127 53 R HA -0.126 4.214 4.340 0.000 0.000 0.238 53 R C 2.379 178.688 176.300 0.015 0.000 1.134 53 R CA 1.436 57.536 56.100 0.001 0.000 0.975 53 R CB -0.370 29.928 30.300 -0.004 0.000 0.865 53 R HN 0.466 nan 8.270 nan 0.000 0.447 54 R N -0.213 120.296 120.500 0.015 0.000 2.185 54 R HA -0.158 4.182 4.340 0.000 0.000 0.247 54 R C 1.715 178.032 176.300 0.028 0.000 1.159 54 R CA 1.296 57.407 56.100 0.019 0.000 0.988 54 R CB 0.008 30.318 30.300 0.016 0.000 0.871 54 R HN 0.166 nan 8.270 nan 0.000 0.458 55 R N -1.501 119.021 120.500 0.036 0.000 2.580 55 R HA 0.040 4.380 4.340 0.000 0.000 0.169 55 R C 2.386 178.733 176.300 0.078 0.000 1.399 55 R CA 1.397 57.529 56.100 0.052 0.000 1.206 55 R CB -1.201 29.132 30.300 0.056 0.000 1.215 55 R HN 0.258 nan 8.270 nan 0.000 0.486 56 T N -0.533 114.078 114.554 0.096 0.000 2.721 56 T HA -0.135 4.215 4.350 0.000 0.000 0.268 56 T C 1.160 175.931 174.700 0.117 0.000 1.038 56 T CA 1.462 63.651 62.100 0.148 0.000 1.145 56 T CB -0.740 68.143 68.868 0.025 0.000 0.858 56 T HN 0.606 nan 8.240 nan 0.000 0.459 57 G N 1.332 110.169 108.800 0.063 0.000 2.392 57 G HA2 0.056 4.016 3.960 0.000 0.000 0.256 57 G HA3 0.056 4.016 3.960 0.000 0.000 0.256 57 G C -0.630 174.300 174.900 0.051 0.000 0.920 57 G CA 0.055 45.187 45.100 0.053 0.000 1.316 57 G HN 0.704 nan 8.290 nan 0.000 0.416 58 L N 0.636 121.869 121.223 0.017 0.000 2.322 58 L HA 0.865 5.205 4.340 0.000 0.000 0.252 58 L C 0.906 177.772 176.870 -0.006 0.000 1.055 58 L CA -0.189 54.654 54.840 0.005 0.000 0.849 58 L CB 1.644 43.686 42.059 -0.028 0.000 1.446 58 L HN 0.779 nan 8.230 nan 0.000 0.416 59 S N -0.217 115.476 115.700 -0.012 0.000 2.655 59 S HA 0.576 5.046 4.470 0.000 0.000 0.265 59 S C 1.167 175.755 174.600 -0.020 0.000 1.240 59 S CA 0.111 58.303 58.200 -0.013 0.000 0.986 59 S CB 1.019 64.210 63.200 -0.015 0.000 0.985 59 S HN 0.784 nan 8.310 nan 0.000 0.562 60 A N 1.546 124.356 122.820 -0.016 0.000 1.842 60 A HA -0.144 4.176 4.320 0.000 0.000 0.217 60 A C 2.132 179.703 177.584 -0.022 0.000 1.206 60 A CA 2.053 54.080 52.037 -0.017 0.000 0.630 60 A CB -1.394 17.598 19.000 -0.013 0.000 0.839 60 A HN 0.967 nan 8.150 nan 0.000 0.447 61 K N -0.220 120.168 120.400 -0.021 0.000 2.286 61 K HA -0.224 4.096 4.320 0.000 0.000 0.203 61 K C 1.784 178.366 176.600 -0.030 0.000 1.045 61 K CA 1.828 58.101 56.287 -0.022 0.000 0.935 61 K CB -0.129 32.358 32.500 -0.021 0.000 0.737 61 K HN 0.739 nan 8.250 nan 0.000 0.460 62 E N -0.322 119.856 120.200 -0.035 0.000 2.057 62 E HA -0.161 4.189 4.350 0.000 0.000 0.190 62 E C 2.005 178.571 176.600 -0.058 0.000 0.969 62 E CA 0.538 56.910 56.400 -0.047 0.000 0.812 62 E CB -0.062 29.610 29.700 -0.047 0.000 0.777 62 E HN 0.161 nan 8.360 nan 0.000 0.455 63 Q N 1.329 121.093 119.800 -0.059 0.000 2.297 63 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 63 Q C 1.814 177.777 176.000 -0.061 0.000 0.981 63 Q CA 1.290 57.048 55.803 -0.076 0.000 0.876 63 Q CB 0.096 28.798 28.738 -0.059 0.000 0.921 63 Q HN 0.101 nan 8.270 nan 0.000 0.446 64 R N -0.407 120.068 120.500 -0.041 0.000 2.060 64 R HA -0.070 4.270 4.340 0.000 0.000 0.225 64 R C 2.179 178.462 176.300 -0.027 0.000 1.155 64 R CA 1.556 57.638 56.100 -0.029 0.000 0.930 64 R CB -0.718 29.570 30.300 -0.021 0.000 0.829 64 R HN 0.411 nan 8.270 nan 0.000 0.433 65 I N 0.660 121.216 120.570 -0.024 0.000 2.800 65 I HA -0.170 4.000 4.170 0.000 0.000 0.266 65 I C 2.081 178.192 176.117 -0.011 0.000 1.249 65 I CA 0.960 62.252 61.300 -0.012 0.000 1.458 65 I CB -0.641 37.354 38.000 -0.009 0.000 1.093 65 I HN 0.070 nan 8.210 nan 0.000 0.466 66 L N 2.055 123.254 121.223 -0.040 0.000 1.950 66 L HA 0.025 4.365 4.340 0.000 0.000 0.210 66 L C 2.567 179.411 176.870 -0.043 0.000 1.079 66 L CA 2.322 57.122 54.840 -0.066 0.000 0.754 66 L CB -1.411 40.543 42.059 -0.175 0.000 0.889 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 A N -1.041 121.746 122.820 -0.055 0.000 1.972 67 A HA -0.182 4.138 4.320 0.000 0.000 0.219 67 A C 2.202 179.784 177.584 -0.003 0.000 1.169 67 A CA 1.664 53.684 52.037 -0.028 0.000 0.635 67 A CB -0.538 18.445 19.000 -0.028 0.000 0.810 67 A HN 0.472 nan 8.150 nan 0.000 0.446 68 K N 0.114 120.512 120.400 -0.003 0.000 1.987 68 K HA -0.146 4.174 4.320 0.000 0.000 0.216 68 K C 2.303 178.907 176.600 0.006 0.000 1.051 68 K CA 2.319 58.606 56.287 0.001 0.000 0.942 68 K CB -1.159 31.340 32.500 -0.002 0.000 0.722 68 K HN 0.683 nan 8.250 nan 0.000 0.444 69 T N -0.271 114.299 114.554 0.026 0.000 2.788 69 T HA -0.107 4.243 4.350 0.000 0.000 0.268 69 T C 1.947 176.687 174.700 0.067 0.000 1.044 69 T CA 1.321 63.458 62.100 0.061 0.000 1.139 69 T CB -0.480 68.465 68.868 0.127 0.000 0.867 69 T HN 0.061 nan 8.240 nan 0.000 0.454 70 I N 1.699 122.303 120.570 0.055 0.000 2.069 70 I HA -0.255 3.915 4.170 0.000 0.000 0.237 70 I C 2.787 178.908 176.117 0.007 0.000 1.053 70 I CA 1.912 63.241 61.300 0.048 0.000 1.311 70 I CB -0.665 37.357 38.000 0.037 0.000 1.030 70 I HN 0.314 nan 8.210 nan 0.000 0.398 71 K N 0.561 120.961 120.400 0.002 0.000 2.049 71 K HA -0.272 4.049 4.320 0.000 0.000 0.219 71 K C 2.193 178.779 176.600 -0.024 0.000 1.056 71 K CA 1.959 58.245 56.287 -0.002 0.000 0.946 71 K CB -0.355 32.165 32.500 0.033 0.000 0.723 71 K HN 0.284 nan 8.250 nan 0.000 0.453 72 R N 0.094 120.572 120.500 -0.036 0.000 2.136 72 R HA -0.256 4.084 4.340 0.000 0.000 0.242 72 R C 2.473 178.738 176.300 -0.059 0.000 1.131 72 R CA 1.805 57.849 56.100 -0.093 0.000 0.937 72 R CB -0.720 29.438 30.300 -0.238 0.000 0.863 72 R HN 0.335 nan 8.270 nan 0.000 0.435 73 A N 0.994 123.814 122.820 -0.000 0.000 1.892 73 A HA -0.255 4.065 4.320 0.000 0.000 0.218 73 A C 2.151 179.696 177.584 -0.066 0.000 1.188 73 A CA 1.843 53.899 52.037 0.031 0.000 0.631 73 A CB -0.600 18.439 19.000 0.065 0.000 0.822 73 A HN 0.290 nan 8.150 nan 0.000 0.447 74 R N -0.706 119.696 120.500 -0.165 0.000 2.133 74 R HA -0.161 4.179 4.340 0.000 0.000 0.247 74 R C 1.945 178.067 176.300 -0.297 0.000 1.151 74 R CA 1.921 57.760 56.100 -0.434 0.000 0.971 74 R CB -0.463 29.432 30.300 -0.675 0.000 0.866 74 R HN 0.666 nan 8.270 nan 0.000 0.447 75 I N 0.159 120.701 120.570 -0.047 0.000 2.315 75 I HA -0.214 3.956 4.170 0.000 0.000 0.248 75 I C 0.938 177.087 176.117 0.053 0.000 1.117 75 I CA 0.558 61.914 61.300 0.093 0.000 1.404 75 I CB -0.052 37.995 38.000 0.079 0.000 1.071 75 I HN 0.126 nan 8.210 nan 0.000 0.419 76 L N 1.249 122.482 121.223 0.017 0.000 2.713 76 L HA 0.132 4.473 4.340 0.000 0.000 0.245 76 L C 1.719 178.602 176.870 0.022 0.000 1.169 76 L CA 0.852 55.712 54.840 0.032 0.000 0.962 76 L CB -1.818 40.276 42.059 0.058 0.000 1.161 76 L HN 0.476 nan 8.230 nan 0.000 0.427 77 G N -0.690 108.115 108.800 0.008 0.000 2.205 77 G HA2 -0.362 3.598 3.960 0.000 0.000 0.269 77 G HA3 -0.362 3.598 3.960 0.000 0.000 0.269 77 G C 1.203 176.089 174.900 -0.023 0.000 0.977 77 G CA 0.998 46.100 45.100 0.004 0.000 0.652 77 G HN 0.438 nan 8.290 nan 0.000 0.539 78 L N -0.642 120.561 121.223 -0.032 0.000 1.938 78 L HA 0.223 4.563 4.340 0.000 0.000 0.212 78 L C 1.955 178.785 176.870 -0.067 0.000 1.085 78 L CA 0.733 55.555 54.840 -0.030 0.000 0.760 78 L CB -0.740 41.316 42.059 -0.005 0.000 0.888 78 L HN 0.164 nan 8.230 nan 0.000 0.433 79 L N 0.599 121.758 121.223 -0.106 0.000 2.426 79 L HA 0.150 4.490 4.340 0.000 0.000 0.271 79 L C -2.078 174.655 176.870 -0.228 0.000 1.169 79 L CA -1.715 53.041 54.840 -0.140 0.000 0.836 79 L CB -0.025 41.950 42.059 -0.141 0.000 1.112 79 L HN -0.068 nan 8.230 nan 0.000 0.465 80 P HA 0.065 nan 4.420 nan 0.000 0.272 80 P C -0.122 177.064 177.300 -0.191 0.000 1.230 80 P CA 0.031 63.062 63.100 -0.114 0.000 0.788 80 P CB 0.466 32.150 31.700 -0.027 0.000 0.949 81 F N -0.819 119.141 119.950 0.016 0.000 2.582 81 F HA 0.149 4.676 4.527 0.000 0.000 0.290 81 F C 0.724 176.533 175.800 0.014 0.000 1.115 81 F CA 0.911 58.920 58.000 0.015 0.000 1.445 81 F CB 0.668 39.675 39.000 0.011 0.000 1.126 81 F HN 0.188 nan 8.300 nan 0.000 0.574 82 T N -0.194 114.468 114.554 0.181 0.000 3.128 82 T HA 0.207 4.557 4.350 0.000 0.000 0.363 82 T C -1.436 173.307 174.700 0.072 0.000 1.610 82 T CA -1.013 61.151 62.100 0.105 0.000 1.126 82 T CB 2.054 70.980 68.868 0.098 0.000 1.416 82 T HN 0.159 nan 8.240 nan 0.000 0.480 83 E N 1.323 121.551 120.200 0.047 0.000 2.359 83 E HA 0.744 5.094 4.350 0.000 0.000 0.266 83 E C -1.218 175.399 176.600 0.028 0.000 0.920 83 E CA -1.275 55.145 56.400 0.034 0.000 0.788 83 E CB 1.565 31.279 29.700 0.024 0.000 1.279 83 E HN 0.017 nan 8.360 nan 0.000 0.438 84 K N 1.413 121.826 120.400 0.022 0.000 2.156 84 K HA 0.288 4.608 4.320 0.000 0.000 0.271 84 K C -0.252 176.357 176.600 0.014 0.000 0.995 84 K CA -1.030 55.268 56.287 0.018 0.000 0.890 84 K CB 1.184 33.694 32.500 0.016 0.000 1.073 84 K HN 0.526 nan 8.250 nan 0.000 0.454 85 L N 2.863 124.094 121.223 0.013 0.000 2.543 85 L HA -0.029 4.311 4.340 0.000 0.000 0.285 85 L C -0.520 176.355 176.870 0.008 0.000 1.236 85 L CA 0.502 55.349 54.840 0.011 0.000 0.871 85 L CB 0.475 42.540 42.059 0.011 0.000 1.121 85 L HN 0.301 nan 8.230 nan 0.000 0.501 86 V N 7.240 127.158 119.914 0.006 0.000 2.270 86 V HA 0.424 4.544 4.120 0.000 0.000 0.263 86 V C 0.072 176.168 176.094 0.004 0.000 1.066 86 V CA -0.309 61.993 62.300 0.005 0.000 0.857 86 V CB -0.405 31.420 31.823 0.003 0.000 1.099 86 V HN 0.967 nan 8.190 nan 0.000 0.476 87 R N 3.344 123.846 120.500 0.004 0.000 1.046 87 R HA -0.127 4.213 4.340 0.000 0.000 0.427 87 R C -1.521 174.781 176.300 0.004 0.000 1.360 87 R CA 0.418 56.520 56.100 0.003 0.000 1.198 87 R CB -0.231 30.071 30.300 0.002 0.000 3.457 87 R HN 0.611 nan 8.270 nan 0.000 0.507 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543