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 1uhd_1_A DATA FIRST_RESID 26 DATA SEQUENCE ITIDEDLAKL AKLREGMKVE IVDVNNGERF STYVILGKKR GEICVNGAAA DATA SEQUENCE RKVAIGDVVI ILAYASMNED EINAHKPSIV LVDEKNEILE KGLEH 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 26 I HA 0.000 nan 4.170 nan 0.000 0.288 26 I C 0.000 176.077 176.117 -0.067 0.000 1.063 26 I CA 0.000 61.252 61.300 -0.079 0.000 1.566 26 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 27 T N 8.048 122.579 114.554 -0.039 0.000 2.729 27 T HA 0.571 4.921 4.350 -0.000 0.000 0.296 27 T C -0.117 174.579 174.700 -0.006 0.000 0.928 27 T CA 0.054 62.144 62.100 -0.017 0.000 1.045 27 T CB 0.292 69.154 68.868 -0.010 0.000 0.902 27 T HN 0.278 nan 8.240 nan 0.000 0.500 28 I N 2.359 122.929 120.570 -0.001 0.000 2.474 28 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 28 I C 0.236 176.356 176.117 0.005 0.000 1.005 28 I CA -1.155 60.145 61.300 0.001 0.000 1.113 28 I CB 1.752 39.752 38.000 0.000 0.000 1.289 28 I HN 0.447 nan 8.210 nan 0.000 0.436 29 D N 5.510 125.912 120.400 0.003 0.000 2.554 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.251 29 D C 1.411 177.714 176.300 0.005 0.000 1.213 29 D CA 0.455 54.457 54.000 0.004 0.000 0.900 29 D CB 0.796 41.597 40.800 0.001 0.000 1.135 29 D HN 0.689 nan 8.370 nan 0.000 0.522 30 E N 2.701 122.906 120.200 0.007 0.000 2.187 30 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 30 E C 0.651 177.255 176.600 0.006 0.000 1.004 30 E CA 1.304 57.709 56.400 0.009 0.000 0.813 30 E CB -0.006 29.700 29.700 0.011 0.000 0.736 30 E HN 0.458 nan 8.360 nan 0.000 0.468 31 D N 0.835 121.237 120.400 0.003 0.000 2.183 31 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 31 D C 2.057 178.356 176.300 -0.001 0.000 0.969 31 D CA 0.604 54.605 54.000 0.001 0.000 0.842 31 D CB -0.059 40.742 40.800 0.000 0.000 0.957 31 D HN 0.248 nan 8.370 nan 0.000 0.484 32 L N 0.592 121.814 121.223 -0.001 0.000 2.095 32 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 32 L C 2.307 179.174 176.870 -0.004 0.000 1.080 32 L CA 0.870 55.707 54.840 -0.004 0.000 0.759 32 L CB -0.154 41.903 42.059 -0.004 0.000 0.914 32 L HN -0.076 nan 8.230 nan 0.000 0.439 33 A N 0.292 123.112 122.820 -0.000 0.000 1.883 33 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 33 A C 2.204 179.789 177.584 0.001 0.000 1.186 33 A CA 2.159 54.198 52.037 0.002 0.000 0.624 33 A CB -0.531 18.474 19.000 0.009 0.000 0.822 33 A HN 0.351 nan 8.150 nan 0.000 0.444 34 K N 0.119 120.521 120.400 0.002 0.000 2.063 34 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 34 K C 1.699 178.297 176.600 -0.004 0.000 1.048 34 K CA 1.599 57.887 56.287 0.001 0.000 0.928 34 K CB -0.649 31.852 32.500 0.001 0.000 0.713 34 K HN 0.489 nan 8.250 nan 0.000 0.442 35 L N -0.411 120.808 121.223 -0.007 0.000 2.191 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 35 L C 1.943 178.803 176.870 -0.016 0.000 1.103 35 L CA 1.169 56.001 54.840 -0.012 0.000 0.769 35 L CB -0.390 41.661 42.059 -0.013 0.000 0.908 35 L HN 0.232 nan 8.230 nan 0.000 0.438 36 A N -1.029 121.783 122.820 -0.014 0.000 2.345 36 A HA 0.073 4.393 4.320 -0.000 0.000 0.225 36 A C 0.946 178.524 177.584 -0.011 0.000 1.243 36 A CA -0.212 51.814 52.037 -0.018 0.000 0.875 36 A CB -0.131 18.857 19.000 -0.020 0.000 0.929 36 A HN 0.337 nan 8.150 nan 0.000 0.502 37 K N -0.624 119.773 120.400 -0.005 0.000 3.035 37 K HA -0.171 4.149 4.320 -0.000 0.000 0.262 37 K C -0.710 175.895 176.600 0.008 0.000 1.024 37 K CA 0.601 56.890 56.287 0.003 0.000 0.748 37 K CB -1.980 30.523 32.500 0.006 0.000 1.247 37 K HN 0.543 nan 8.250 nan 0.000 0.482 38 L N 1.307 122.534 121.223 0.008 0.000 2.326 38 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 38 L C 0.907 177.791 176.870 0.022 0.000 1.092 38 L CA -0.700 54.150 54.840 0.016 0.000 0.810 38 L CB 0.710 42.777 42.059 0.014 0.000 1.153 38 L HN 0.014 nan 8.230 nan 0.000 0.439 39 R N 1.587 122.106 120.500 0.030 0.000 2.668 39 R HA 0.298 4.638 4.340 -0.000 0.000 0.279 39 R C -0.502 175.827 176.300 0.049 0.000 0.976 39 R CA -0.890 55.229 56.100 0.032 0.000 0.978 39 R CB 1.422 31.738 30.300 0.026 0.000 1.133 39 R HN 0.557 nan 8.270 nan 0.000 0.484 40 E N 0.006 120.236 120.200 0.050 0.000 2.376 40 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 40 E C 0.502 177.150 176.600 0.080 0.000 1.009 40 E CA 1.047 57.493 56.400 0.076 0.000 0.902 40 E CB 0.266 30.004 29.700 0.064 0.000 0.972 40 E HN 0.761 nan 8.360 nan 0.000 0.439 41 G N 3.980 112.868 108.800 0.147 0.000 2.175 41 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 41 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 41 G C 0.275 175.228 174.900 0.088 0.000 0.982 41 G CA 0.211 45.359 45.100 0.081 0.000 0.641 41 G HN 0.579 nan 8.290 nan 0.000 0.527 42 M N 1.570 121.235 119.600 0.108 0.000 2.217 42 M HA 0.415 4.895 4.480 -0.000 0.000 0.352 42 M C 0.734 177.110 176.300 0.126 0.000 1.376 42 M CA -0.205 55.148 55.300 0.088 0.000 1.107 42 M CB 0.441 33.079 32.600 0.064 0.000 1.723 42 M HN 0.182 nan 8.290 nan 0.000 0.461 43 K N 4.846 125.313 120.400 0.111 0.000 2.412 43 K HA 0.353 4.673 4.320 -0.000 0.000 0.281 43 K C -1.216 175.446 176.600 0.102 0.000 1.027 43 K CA -0.388 55.975 56.287 0.126 0.000 0.989 43 K CB 0.418 32.978 32.500 0.100 0.000 0.935 43 K HN 0.593 nan 8.250 nan 0.000 0.475 44 V N 0.428 120.395 119.914 0.089 0.000 3.007 44 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 44 V C -1.074 175.029 176.094 0.016 0.000 1.120 44 V CA -1.108 61.224 62.300 0.053 0.000 0.980 44 V CB 1.939 33.772 31.823 0.017 0.000 1.033 44 V HN 0.650 nan 8.190 nan 0.000 0.429 45 E N 3.143 123.352 120.200 0.015 0.000 2.216 45 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 45 E C -0.971 175.521 176.600 -0.180 0.000 0.997 45 E CA -0.538 55.831 56.400 -0.052 0.000 0.817 45 E CB 2.115 31.855 29.700 0.067 0.000 1.096 45 E HN 0.587 nan 8.360 nan 0.000 0.393 46 I N 2.672 122.983 120.570 -0.432 0.000 2.433 46 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 46 I C 0.000 175.821 176.117 -0.494 0.000 1.001 46 I CA -1.075 59.886 61.300 -0.566 0.000 1.119 46 I CB 1.388 38.726 38.000 -1.103 0.000 1.289 46 I HN 0.164 nan 8.210 nan 0.000 0.438 47 V N 1.808 121.580 119.914 -0.237 0.000 2.531 47 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 47 V C -0.562 175.503 176.094 -0.049 0.000 1.034 47 V CA -0.626 61.606 62.300 -0.113 0.000 0.865 47 V CB 2.338 34.131 31.823 -0.051 0.000 0.995 47 V HN 0.690 nan 8.190 nan 0.000 0.424 48 D N 3.432 123.840 120.400 0.014 0.000 2.347 48 D HA 0.341 4.981 4.640 -0.000 0.000 0.235 48 D C 0.965 177.285 176.300 0.033 0.000 1.149 48 D CA -0.083 53.945 54.000 0.046 0.000 0.850 48 D CB 2.144 43.008 40.800 0.106 0.000 1.061 48 D HN 0.393 nan 8.370 nan 0.000 0.487 49 V N 4.688 124.614 119.914 0.021 0.000 2.407 49 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 49 V C 2.205 178.311 176.094 0.020 0.000 1.055 49 V CA 1.321 63.631 62.300 0.017 0.000 1.049 49 V CB -0.457 31.373 31.823 0.011 0.000 0.662 49 V HN 0.625 nan 8.190 nan 0.000 0.455 50 N N 1.709 120.423 118.700 0.024 0.000 2.058 50 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 50 N C 1.424 176.949 175.510 0.025 0.000 1.037 50 N CA 1.852 54.915 53.050 0.022 0.000 0.848 50 N CB -0.218 38.283 38.487 0.023 0.000 1.021 50 N HN 0.691 nan 8.380 nan 0.000 0.422 51 N N -0.896 117.825 118.700 0.034 0.000 2.205 51 N HA 0.109 4.849 4.740 -0.000 0.000 0.201 51 N C 1.026 176.559 175.510 0.039 0.000 1.128 51 N CA 0.750 53.821 53.050 0.034 0.000 0.867 51 N CB 0.414 38.923 38.487 0.038 0.000 0.996 51 N HN 0.204 nan 8.380 nan 0.000 0.503 52 G N -0.319 108.506 108.800 0.042 0.000 2.184 52 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 52 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 52 G C -0.351 174.584 174.900 0.059 0.000 0.975 52 G CA 0.228 45.353 45.100 0.041 0.000 0.642 52 G HN 0.381 nan 8.290 nan 0.000 0.536 53 E N 0.608 120.862 120.200 0.089 0.000 2.413 53 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 53 E C 0.803 177.500 176.600 0.162 0.000 1.015 53 E CA 0.340 56.826 56.400 0.144 0.000 0.916 53 E CB 0.446 30.265 29.700 0.198 0.000 0.947 53 E HN 0.568 nan 8.360 nan 0.000 0.440 54 R N 2.607 123.210 120.500 0.172 0.000 2.502 54 R HA 0.505 4.845 4.340 -0.000 0.000 0.300 54 R C -0.532 175.886 176.300 0.197 0.000 0.984 54 R CA -0.590 55.563 56.100 0.088 0.000 0.882 54 R CB 0.956 31.281 30.300 0.041 0.000 1.180 54 R HN 0.425 nan 8.270 nan 0.000 0.444 55 F N -1.686 118.275 119.950 0.018 0.000 2.711 55 F HA 0.696 5.223 4.527 0.000 0.000 0.313 55 F C -1.025 174.790 175.800 0.025 0.000 1.141 55 F CA -1.086 56.924 58.000 0.017 0.000 0.941 55 F CB 1.610 40.616 39.000 0.010 0.000 1.349 55 F HN 0.164 nan 8.300 nan 0.000 0.464 56 S N 0.341 116.170 115.700 0.215 0.000 2.532 56 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 56 S C -0.638 174.098 174.600 0.227 0.000 1.083 56 S CA -0.441 57.830 58.200 0.118 0.000 1.025 56 S CB 1.959 65.219 63.200 0.100 0.000 1.056 56 S HN 0.986 nan 8.310 nan 0.000 0.494 57 T N 0.529 115.175 114.554 0.154 0.000 2.649 57 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 57 T C -2.179 172.613 174.700 0.154 0.000 1.409 57 T CA -0.594 61.598 62.100 0.154 0.000 1.021 57 T CB 0.276 69.223 68.868 0.132 0.000 1.726 57 T HN 0.619 nan 8.240 nan 0.000 0.475 58 Y N -0.586 119.756 120.300 0.071 0.000 2.570 58 Y HA 0.845 5.395 4.550 0.000 0.000 0.345 58 Y C -0.864 175.061 175.900 0.042 0.000 1.014 58 Y CA -1.336 56.792 58.100 0.047 0.000 1.063 58 Y CB 0.620 39.103 38.460 0.039 0.000 1.272 58 Y HN 0.344 nan 8.280 nan 0.000 0.477 59 V N 3.915 123.941 119.914 0.186 0.000 2.583 59 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 59 V C 0.033 176.213 176.094 0.144 0.000 1.051 59 V CA -0.396 61.961 62.300 0.094 0.000 1.010 59 V CB 0.796 32.666 31.823 0.079 0.000 0.988 59 V HN 0.680 nan 8.190 nan 0.000 0.478 60 I N 5.164 125.767 120.570 0.055 0.000 2.418 60 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 60 I C -0.410 175.732 176.117 0.042 0.000 1.008 60 I CA -0.564 60.780 61.300 0.073 0.000 1.104 60 I CB 1.872 39.894 38.000 0.036 0.000 1.264 60 I HN 0.398 nan 8.210 nan 0.000 0.438 61 L N 6.070 127.322 121.223 0.047 0.000 2.433 61 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 61 L C 0.944 177.828 176.870 0.023 0.000 1.128 61 L CA -0.125 54.733 54.840 0.030 0.000 0.875 61 L CB 0.202 42.279 42.059 0.030 0.000 1.171 61 L HN 0.657 nan 8.230 nan 0.000 0.463 62 G N 2.402 111.211 108.800 0.015 0.000 2.451 62 G HA2 0.314 4.274 3.960 -0.000 0.000 0.303 62 G HA3 0.314 4.274 3.960 -0.000 0.000 0.303 62 G C 0.485 175.391 174.900 0.010 0.000 1.166 62 G CA -0.503 44.604 45.100 0.012 0.000 0.884 62 G HN 0.556 nan 8.290 nan 0.000 0.514 63 K N -0.411 119.995 120.400 0.009 0.000 2.354 63 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 63 K C 0.655 177.259 176.600 0.006 0.000 1.038 63 K CA -0.122 56.170 56.287 0.008 0.000 1.052 63 K CB 0.586 33.092 32.500 0.008 0.000 0.861 63 K HN 0.361 nan 8.250 nan 0.000 0.535 64 K N 2.364 122.768 120.400 0.005 0.000 2.234 64 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 64 K C -0.274 176.328 176.600 0.003 0.000 1.039 64 K CA -0.450 55.840 56.287 0.004 0.000 0.928 64 K CB 0.790 33.292 32.500 0.004 0.000 1.039 64 K HN -0.118 nan 8.250 nan 0.000 0.470 65 R N 2.926 123.428 120.500 0.002 0.000 2.522 65 R HA 0.170 4.510 4.340 -0.000 0.000 0.284 65 R C 0.410 176.711 176.300 0.001 0.000 1.032 65 R CA 1.400 57.501 56.100 0.002 0.000 1.049 65 R CB -0.171 30.130 30.300 0.001 0.000 0.956 65 R HN 0.919 nan 8.270 nan 0.000 0.422 66 G N 2.736 111.536 108.800 0.001 0.000 2.166 66 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 66 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 66 G C -0.035 174.866 174.900 0.001 0.000 0.986 66 G CA 0.615 45.715 45.100 0.000 0.000 0.683 66 G HN 0.727 nan 8.290 nan 0.000 0.527 67 E N -0.113 120.088 120.200 0.002 0.000 2.313 67 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 67 E C -0.055 176.547 176.600 0.002 0.000 1.031 67 E CA -0.666 55.736 56.400 0.002 0.000 0.857 67 E CB 0.347 30.049 29.700 0.003 0.000 1.040 67 E HN 0.306 nan 8.360 nan 0.000 0.408 68 I N 5.453 126.025 120.570 0.003 0.000 2.560 68 I HA 0.169 4.339 4.170 -0.000 0.000 0.278 68 I C -1.005 175.117 176.117 0.008 0.000 1.089 68 I CA -0.693 60.609 61.300 0.005 0.000 1.086 68 I CB 1.418 39.422 38.000 0.006 0.000 1.202 68 I HN 0.519 nan 8.210 nan 0.000 0.471 69 C N 7.215 126.518 119.300 0.005 0.000 2.322 69 C HA 0.651 5.111 4.460 -0.000 0.000 0.324 69 C C 0.052 175.043 174.990 0.003 0.000 1.284 69 C CA -0.228 58.792 59.018 0.004 0.000 1.606 69 C CB 0.957 28.696 27.740 -0.002 0.000 2.251 69 C HN 0.488 nan 8.230 nan 0.000 0.502 70 V N 8.592 128.514 119.914 0.013 0.000 2.406 70 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 70 V C 0.064 176.147 176.094 -0.018 0.000 1.043 70 V CA -0.082 62.228 62.300 0.017 0.000 0.915 70 V CB 0.831 32.687 31.823 0.056 0.000 0.988 70 V HN 0.869 nan 8.190 nan 0.000 0.466 71 N N 3.347 122.023 118.700 -0.040 0.000 2.404 71 N HA 0.723 5.463 4.740 -0.000 0.000 0.297 71 N C 0.420 175.893 175.510 -0.062 0.000 1.163 71 N CA 0.497 53.517 53.050 -0.049 0.000 0.864 71 N CB 2.094 40.551 38.487 -0.050 0.000 1.247 71 N HN 0.929 nan 8.380 nan 0.000 0.510 72 G N 0.383 109.155 108.800 -0.048 0.000 2.593 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 72 G C 0.763 175.621 174.900 -0.071 0.000 1.312 72 G CA 0.317 45.389 45.100 -0.047 0.000 0.896 72 G HN 0.714 nan 8.290 nan 0.000 0.574 73 A N -0.745 122.031 122.820 -0.073 0.000 2.024 73 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 73 A C 2.956 180.433 177.584 -0.178 0.000 1.164 73 A CA 3.415 55.393 52.037 -0.099 0.000 0.643 73 A CB -0.942 18.012 19.000 -0.078 0.000 0.806 73 A HN 2.435 nan 8.150 nan 0.000 0.451 74 A N -0.246 122.431 122.820 -0.239 0.000 2.070 74 A HA 0.182 4.502 4.320 -0.000 0.000 0.220 74 A C 2.361 179.735 177.584 -0.350 0.000 1.159 74 A CA 1.697 53.450 52.037 -0.473 0.000 0.656 74 A CB -0.808 17.904 19.000 -0.480 0.000 0.800 74 A HN 1.099 nan 8.150 nan 0.000 0.453 75 A N 0.073 122.785 122.820 -0.180 0.000 2.024 75 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 75 A C 2.133 179.651 177.584 -0.111 0.000 1.164 75 A CA 1.462 53.433 52.037 -0.110 0.000 0.643 75 A CB -0.433 18.526 19.000 -0.068 0.000 0.806 75 A HN 0.577 nan 8.150 nan 0.000 0.451 76 R N -0.798 119.621 120.500 -0.136 0.000 2.307 76 R HA 0.024 4.364 4.340 -0.000 0.000 0.199 76 R C 0.807 177.036 176.300 -0.118 0.000 1.000 76 R CA 0.643 56.679 56.100 -0.106 0.000 1.023 76 R CB 0.064 30.307 30.300 -0.095 0.000 0.908 76 R HN 0.236 nan 8.270 nan 0.000 0.473 77 K N 0.391 120.674 120.400 -0.195 0.000 2.374 77 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 77 K C 0.640 177.222 176.600 -0.031 0.000 1.023 77 K CA 0.284 56.472 56.287 -0.165 0.000 1.103 77 K CB 0.726 32.976 32.500 -0.417 0.000 0.848 77 K HN 0.076 nan 8.250 nan 0.000 0.528 78 V N -3.880 116.019 119.914 -0.025 0.000 3.182 78 V HA 0.899 5.019 4.120 -0.000 0.000 0.308 78 V C -1.367 174.735 176.094 0.014 0.000 1.240 78 V CA -1.457 60.865 62.300 0.037 0.000 1.063 78 V CB 1.903 33.779 31.823 0.089 0.000 1.076 78 V HN -0.069 nan 8.190 nan 0.000 0.446 79 A N 1.441 124.275 122.820 0.024 0.000 2.386 79 A HA 0.861 5.181 4.320 -0.000 0.000 0.311 79 A C -0.458 177.136 177.584 0.016 0.000 1.068 79 A CA -0.901 51.144 52.037 0.013 0.000 0.743 79 A CB 1.149 20.155 19.000 0.011 0.000 1.258 79 A HN 1.006 nan 8.150 nan 0.000 0.429 80 I N 1.643 122.220 120.570 0.010 0.000 2.752 80 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 80 I C 1.496 177.619 176.117 0.011 0.000 1.197 80 I CA 1.968 63.274 61.300 0.011 0.000 1.432 80 I CB 0.399 38.403 38.000 0.006 0.000 1.359 80 I HN 1.157 nan 8.210 nan 0.000 0.571 81 G N 3.890 112.698 108.800 0.013 0.000 2.213 81 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 81 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 81 G C -0.000 174.908 174.900 0.014 0.000 0.992 81 G CA -0.451 44.656 45.100 0.011 0.000 0.632 81 G HN 0.583 nan 8.290 nan 0.000 0.511 82 D N 0.405 120.817 120.400 0.020 0.000 2.382 82 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 82 D C 0.696 177.008 176.300 0.021 0.000 1.146 82 D CA 0.027 54.041 54.000 0.024 0.000 0.897 82 D CB 1.656 42.478 40.800 0.036 0.000 1.197 82 D HN 0.169 nan 8.370 nan 0.000 0.432 83 V N 2.094 122.019 119.914 0.018 0.000 2.465 83 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 83 V C 0.439 176.540 176.094 0.012 0.000 1.045 83 V CA -0.471 61.836 62.300 0.012 0.000 0.938 83 V CB 1.259 33.087 31.823 0.008 0.000 0.986 83 V HN 0.395 nan 8.190 nan 0.000 0.467 84 V N 3.402 123.319 119.914 0.004 0.000 3.102 84 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 84 V C -0.731 175.350 176.094 -0.022 0.000 1.135 84 V CA -0.946 61.349 62.300 -0.008 0.000 1.022 84 V CB 2.376 34.194 31.823 -0.009 0.000 1.056 84 V HN 0.616 nan 8.190 nan 0.000 0.436 85 I N 2.421 122.968 120.570 -0.039 0.000 2.436 85 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 85 I C -0.844 175.234 176.117 -0.065 0.000 1.010 85 I CA -0.439 60.837 61.300 -0.040 0.000 1.098 85 I CB 1.916 39.899 38.000 -0.028 0.000 1.266 85 I HN 0.512 nan 8.210 nan 0.000 0.434 86 I N 7.318 127.853 120.570 -0.059 0.000 2.339 86 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 86 I C -0.849 175.230 176.117 -0.064 0.000 0.994 86 I CA -0.540 60.718 61.300 -0.069 0.000 1.191 86 I CB 1.185 39.153 38.000 -0.054 0.000 1.343 86 I HN 0.294 nan 8.210 nan 0.000 0.458 87 L N 6.232 127.418 121.223 -0.063 0.000 2.362 87 L HA 0.836 5.176 4.340 -0.000 0.000 0.271 87 L C -0.117 176.704 176.870 -0.082 0.000 1.002 87 L CA -0.425 54.355 54.840 -0.102 0.000 0.818 87 L CB 1.929 43.921 42.059 -0.110 0.000 1.298 87 L HN 0.636 nan 8.230 nan 0.000 0.420 88 A N 1.984 124.706 122.820 -0.162 0.000 2.343 88 A HA 0.822 5.142 4.320 -0.000 0.000 0.316 88 A C -1.600 175.870 177.584 -0.189 0.000 1.104 88 A CA -0.363 51.629 52.037 -0.075 0.000 0.768 88 A CB 0.592 19.571 19.000 -0.036 0.000 1.213 88 A HN 0.545 nan 8.150 nan 0.000 0.456 89 Y N 0.561 120.864 120.300 0.005 0.000 2.509 89 Y HA 0.689 5.239 4.550 -0.000 0.000 0.341 89 Y C 0.518 176.405 175.900 -0.022 0.000 1.038 89 Y CA -0.167 57.930 58.100 -0.005 0.000 1.089 89 Y CB 2.444 40.900 38.460 -0.005 0.000 1.241 89 Y HN 0.914 nan 8.280 nan 0.000 0.468 90 A N 0.780 123.667 122.820 0.112 0.000 2.475 90 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 90 A C -1.148 176.442 177.584 0.009 0.000 1.059 90 A CA -0.856 51.197 52.037 0.026 0.000 0.710 90 A CB 1.074 20.046 19.000 -0.047 0.000 1.288 90 A HN 0.584 nan 8.150 nan 0.000 0.408 91 S N 1.829 117.530 115.700 0.001 0.000 2.439 91 S HA 0.530 5.000 4.470 -0.000 0.000 0.282 91 S C -0.113 174.471 174.600 -0.026 0.000 1.170 91 S CA 0.038 58.233 58.200 -0.007 0.000 1.054 91 S CB -0.137 63.061 63.200 -0.004 0.000 0.956 91 S HN 0.592 nan 8.310 nan 0.000 0.490 92 M N 3.308 122.888 119.600 -0.033 0.000 2.602 92 M HA 0.404 4.884 4.480 -0.000 0.000 0.312 92 M C -0.127 176.163 176.300 -0.016 0.000 1.181 92 M CA -0.992 54.284 55.300 -0.039 0.000 0.910 92 M CB 1.675 34.230 32.600 -0.075 0.000 1.723 92 M HN 0.629 nan 8.290 nan 0.000 0.459 93 N N -0.253 118.441 118.700 -0.009 0.000 2.447 93 N HA 0.175 4.915 4.740 -0.000 0.000 0.271 93 N C 0.416 175.929 175.510 0.006 0.000 1.226 93 N CA -0.649 52.401 53.050 -0.001 0.000 0.980 93 N CB 0.271 38.759 38.487 0.001 0.000 1.206 93 N HN 0.776 nan 8.380 nan 0.000 0.558 94 E N -0.901 119.304 120.200 0.010 0.000 2.118 94 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 94 E C 0.227 176.839 176.600 0.021 0.000 0.992 94 E CA 1.474 57.883 56.400 0.016 0.000 0.804 94 E CB -0.328 29.380 29.700 0.013 0.000 0.741 94 E HN 0.549 nan 8.360 nan 0.000 0.458 95 D N 1.176 121.586 120.400 0.017 0.000 2.117 95 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 95 D C 1.856 178.174 176.300 0.029 0.000 0.982 95 D CA 1.222 55.235 54.000 0.021 0.000 0.828 95 D CB -0.118 40.692 40.800 0.016 0.000 0.967 95 D HN 0.399 nan 8.370 nan 0.000 0.464 96 E N 0.446 120.660 120.200 0.024 0.000 2.110 96 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 96 E C 2.343 178.979 176.600 0.061 0.000 0.988 96 E CA 0.416 56.834 56.400 0.031 0.000 0.804 96 E CB 0.025 29.726 29.700 0.002 0.000 0.745 96 E HN 0.301 nan 8.360 nan 0.000 0.458 97 I N 1.609 122.208 120.570 0.049 0.000 2.179 97 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 97 I C 1.969 178.150 176.117 0.106 0.000 1.088 97 I CA 0.836 62.185 61.300 0.081 0.000 1.357 97 I CB -0.323 37.710 38.000 0.054 0.000 1.051 97 I HN 0.126 nan 8.210 nan 0.000 0.409 98 N N 1.073 119.815 118.700 0.068 0.000 2.223 98 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 98 N C 1.670 177.213 175.510 0.055 0.000 1.016 98 N CA 1.623 54.706 53.050 0.055 0.000 0.863 98 N CB -0.201 38.308 38.487 0.036 0.000 0.983 98 N HN 0.362 nan 8.380 nan 0.000 0.429 99 A N -0.038 122.821 122.820 0.065 0.000 2.195 99 A HA -0.010 4.310 4.320 -0.000 0.000 0.210 99 A C 0.634 178.263 177.584 0.076 0.000 1.165 99 A CA -0.037 52.032 52.037 0.054 0.000 0.806 99 A CB -0.414 18.613 19.000 0.044 0.000 0.847 99 A HN 0.306 nan 8.150 nan 0.000 0.482 100 H N 1.064 120.137 119.070 0.005 0.000 2.815 100 H HA 0.446 5.002 4.556 0.000 0.000 0.350 100 H C -0.173 175.149 175.328 -0.011 0.000 1.080 100 H CA 0.745 56.793 56.048 -0.000 0.000 1.433 100 H CB 0.327 30.095 29.762 0.010 0.000 1.432 100 H HN 0.177 nan 8.280 nan 0.000 0.592 101 K N 6.810 126.771 120.400 -0.731 0.000 2.640 101 K HA 0.302 4.622 4.320 -0.000 0.000 0.245 101 K C -2.943 173.210 176.600 -0.745 0.000 0.962 101 K CA -2.027 53.902 56.287 -0.596 0.000 0.896 101 K CB 1.270 33.612 32.500 -0.262 0.000 1.147 101 K HN 0.510 nan 8.250 nan 0.000 0.445 102 P HA 0.077 nan 4.420 nan 0.000 0.271 102 P C -0.914 176.248 177.300 -0.230 0.000 1.218 102 P CA -0.382 62.509 63.100 -0.348 0.000 0.780 102 P CB 1.239 32.780 31.700 -0.264 0.000 0.901 103 S N 2.585 118.211 115.700 -0.124 0.000 2.404 103 S HA 0.382 4.852 4.470 -0.000 0.000 0.309 103 S C 0.400 174.945 174.600 -0.092 0.000 1.076 103 S CA -0.502 57.639 58.200 -0.098 0.000 1.095 103 S CB -0.408 62.758 63.200 -0.056 0.000 0.972 103 S HN 0.293 nan 8.310 nan 0.000 0.484 104 I N 3.755 124.262 120.570 -0.105 0.000 2.307 104 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 104 I C -0.551 175.532 176.117 -0.056 0.000 1.021 104 I CA -0.674 60.578 61.300 -0.081 0.000 1.224 104 I CB 1.169 39.114 38.000 -0.093 0.000 1.376 104 I HN 0.216 nan 8.210 nan 0.000 0.470 105 V N 7.209 127.097 119.914 -0.043 0.000 2.435 105 V HA 0.391 4.511 4.120 -0.000 0.000 0.290 105 V C -0.260 175.819 176.094 -0.025 0.000 1.030 105 V CA -0.673 61.608 62.300 -0.032 0.000 0.881 105 V CB 2.054 33.860 31.823 -0.029 0.000 0.983 105 V HN 0.425 nan 8.190 nan 0.000 0.445 106 L N 7.301 128.512 121.223 -0.021 0.000 2.329 106 L HA 0.870 5.210 4.340 -0.000 0.000 0.279 106 L C -0.266 176.597 176.870 -0.013 0.000 1.014 106 L CA -0.055 54.776 54.840 -0.015 0.000 0.814 106 L CB 1.847 43.898 42.059 -0.013 0.000 1.257 106 L HN 0.584 nan 8.230 nan 0.000 0.424 107 V N 0.925 120.833 119.914 -0.010 0.000 3.158 107 V HA 0.839 4.959 4.120 -0.000 0.000 0.315 107 V C -0.714 175.376 176.094 -0.006 0.000 1.148 107 V CA -0.607 61.688 62.300 -0.008 0.000 1.042 107 V CB 1.806 33.624 31.823 -0.008 0.000 1.101 107 V HN 0.896 nan 8.190 nan 0.000 0.448 108 D N -0.063 120.334 120.400 -0.005 0.000 2.529 108 D HA 0.279 4.919 4.640 -0.000 0.000 0.273 108 D C 1.041 177.340 176.300 -0.002 0.000 1.197 108 D CA -0.004 53.994 54.000 -0.003 0.000 1.070 108 D CB 0.349 41.147 40.800 -0.003 0.000 1.134 108 D HN 0.708 nan 8.370 nan 0.000 0.590 109 E N 0.168 120.367 120.200 -0.001 0.000 2.331 109 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 109 E C 0.550 177.150 176.600 0.000 0.000 1.008 109 E CA 1.172 57.572 56.400 0.000 0.000 0.843 109 E CB -0.398 29.302 29.700 0.001 0.000 0.761 109 E HN 0.572 nan 8.360 nan 0.000 0.507 110 K N 0.343 120.743 120.400 -0.000 0.000 2.372 110 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 110 K C -0.311 176.288 176.600 -0.001 0.000 1.022 110 K CA 0.154 56.440 56.287 -0.000 0.000 1.125 110 K CB 0.048 32.547 32.500 -0.001 0.000 0.855 110 K HN 0.112 nan 8.250 nan 0.000 0.524 111 N N 1.900 120.599 118.700 -0.002 0.000 2.741 111 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 111 N C -1.069 174.438 175.510 -0.004 0.000 1.115 111 N CA 0.347 53.396 53.050 -0.003 0.000 0.724 111 N CB -0.421 38.065 38.487 -0.002 0.000 1.090 111 N HN 0.249 nan 8.380 nan 0.000 0.558 112 E N 0.825 121.023 120.200 -0.004 0.000 2.266 112 E HA 0.229 4.579 4.350 -0.000 0.000 0.277 112 E C 0.749 177.346 176.600 -0.006 0.000 1.018 112 E CA -0.575 55.822 56.400 -0.004 0.000 0.840 112 E CB 1.255 30.953 29.700 -0.004 0.000 1.082 112 E HN 0.114 nan 8.360 nan 0.000 0.395 113 I N 3.262 123.827 120.570 -0.007 0.000 2.683 113 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 113 I C 1.474 177.586 176.117 -0.009 0.000 1.175 113 I CA 0.543 61.837 61.300 -0.009 0.000 1.429 113 I CB -0.037 37.957 38.000 -0.011 0.000 1.371 113 I HN 0.532 nan 8.210 nan 0.000 0.569 114 L N 4.494 125.711 121.223 -0.010 0.000 2.526 114 L HA 0.268 4.608 4.340 -0.000 0.000 0.210 114 L C 0.511 177.374 176.870 -0.012 0.000 1.048 114 L CA 0.405 55.239 54.840 -0.010 0.000 0.852 114 L CB 0.334 42.388 42.059 -0.008 0.000 1.128 114 L HN 0.623 nan 8.230 nan 0.000 0.482 115 E N -0.407 119.784 120.200 -0.015 0.000 2.412 115 E HA 0.319 4.669 4.350 -0.000 0.000 0.279 115 E C -1.198 175.387 176.600 -0.024 0.000 0.984 115 E CA -0.680 55.709 56.400 -0.018 0.000 0.788 115 E CB 2.868 32.557 29.700 -0.018 0.000 1.277 115 E HN -0.155 nan 8.360 nan 0.000 0.455 116 K N 1.192 121.575 120.400 -0.029 0.000 2.764 116 K HA 0.396 4.716 4.320 -0.000 0.000 0.239 116 K C -1.037 175.534 176.600 -0.047 0.000 1.048 116 K CA -0.297 55.968 56.287 -0.037 0.000 1.057 116 K CB 0.987 33.467 32.500 -0.033 0.000 1.251 116 K HN 0.641 nan 8.250 nan 0.000 0.524 117 G N 2.310 111.075 108.800 -0.058 0.000 2.437 117 G HA2 0.419 4.379 3.960 -0.000 0.000 0.319 117 G HA3 0.419 4.379 3.960 -0.000 0.000 0.319 117 G C 0.119 174.956 174.900 -0.105 0.000 1.158 117 G CA -0.725 44.331 45.100 -0.072 0.000 0.899 117 G HN 0.573 nan 8.290 nan 0.000 0.502 118 L N 0.305 121.460 121.223 -0.113 0.000 3.017 118 L HA 0.422 4.762 4.340 -0.000 0.000 0.255 118 L C 0.461 177.216 176.870 -0.193 0.000 1.247 118 L CA 0.252 55.002 54.840 -0.150 0.000 1.038 118 L CB 0.004 41.993 42.059 -0.116 0.000 1.380 118 L HN 0.535 nan 8.230 nan 0.000 0.548 119 E N -1.557 118.521 120.200 -0.205 0.000 2.423 119 E HA 0.348 4.698 4.350 -0.000 0.000 0.280 119 E C -0.915 175.539 176.600 -0.244 0.000 1.030 119 E CA -0.783 55.483 56.400 -0.224 0.000 0.812 119 E CB 1.903 31.543 29.700 -0.101 0.000 1.313 119 E HN 0.074 nan 8.360 nan 0.000 0.456 120 H N 0.000 119.049 119.070 -0.036 0.000 2.539 120 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 120 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 120 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 120 H HN 0.000 nan 8.280 nan 0.000 0.496