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 1pyu_1_B DATA FIRST_RESID 25 DATA SEQUENCE CCAIDQDFLD AAGILENEAI DIWNVTNGKR FSTYAIAAER GSRIISVNGA DATA SEQUENCE AAHCASVGDI VIIASFVTMP DEEARTWRPN VAYFEGDNEM KR 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.855 174.990 -0.225 0.000 1.270 25 C CA 0.000 58.740 59.018 -0.463 0.000 1.963 25 C CB 0.000 27.135 27.740 -1.008 0.000 2.134 26 C N 2.324 121.484 119.300 -0.232 0.000 2.346 26 C HA 0.840 5.300 4.460 0.000 0.000 0.326 26 C C 0.481 175.406 174.990 -0.109 0.000 1.224 26 C CA 0.836 59.788 59.018 -0.110 0.000 1.408 26 C CB -0.257 27.440 27.740 -0.071 0.000 2.089 26 C HN 1.630 nan 8.230 nan 0.000 0.456 27 A N 6.657 129.431 122.820 -0.077 0.000 2.328 27 A HA 0.799 5.119 4.320 0.000 0.000 0.284 27 A C -0.619 176.935 177.584 -0.049 0.000 1.160 27 A CA -0.224 51.776 52.037 -0.061 0.000 0.818 27 A CB 0.225 19.193 19.000 -0.053 0.000 1.087 27 A HN 0.886 nan 8.150 nan 0.000 0.504 28 I N 2.034 122.575 120.570 -0.048 0.000 2.499 28 I HA 0.170 4.340 4.170 0.000 0.000 0.288 28 I C -0.488 175.558 176.117 -0.119 0.000 1.048 28 I CA -0.841 60.436 61.300 -0.037 0.000 1.062 28 I CB 1.953 39.965 38.000 0.021 0.000 1.238 28 I HN 0.671 nan 8.210 nan 0.000 0.426 29 D N 4.817 125.042 120.400 -0.293 0.000 2.752 29 D HA -0.169 4.472 4.640 0.000 0.000 0.225 29 D C 0.994 177.104 176.300 -0.317 0.000 1.104 29 D CA 0.744 54.452 54.000 -0.486 0.000 0.832 29 D CB 1.088 41.183 40.800 -1.175 0.000 1.161 29 D HN 0.579 nan 8.370 nan 0.000 0.505 30 Q N 3.045 122.737 119.800 -0.181 0.000 2.181 30 Q HA -0.189 4.152 4.340 0.000 0.000 0.205 30 Q C 0.992 176.971 176.000 -0.035 0.000 0.980 30 Q CA 1.852 57.610 55.803 -0.076 0.000 0.862 30 Q CB 0.063 28.769 28.738 -0.053 0.000 0.905 30 Q HN 0.512 nan 8.270 nan 0.000 0.429 31 D N -0.749 119.605 120.400 -0.076 0.000 2.123 31 D HA -0.157 4.484 4.640 0.000 0.000 0.196 31 D C 1.425 177.870 176.300 0.241 0.000 0.992 31 D CA 0.999 55.029 54.000 0.051 0.000 0.833 31 D CB -0.219 40.614 40.800 0.055 0.000 0.954 31 D HN 0.296 nan 8.370 nan 0.000 0.455 32 F N 0.807 120.807 119.950 0.084 0.000 2.146 32 F HA -0.007 4.520 4.527 0.000 0.000 0.298 32 F C 2.480 178.325 175.800 0.075 0.000 1.096 32 F CA 0.176 58.259 58.000 0.138 0.000 1.275 32 F CB -1.242 37.851 39.000 0.155 0.000 1.008 32 F HN -0.039 nan 8.300 nan 0.000 0.480 33 L N -0.267 121.089 121.223 0.222 0.000 2.012 33 L HA -0.241 4.099 4.340 0.000 0.000 0.210 33 L C 2.219 179.144 176.870 0.091 0.000 1.073 33 L CA 1.489 56.398 54.840 0.115 0.000 0.748 33 L CB -0.747 41.349 42.059 0.061 0.000 0.891 33 L HN 0.026 nan 8.230 nan 0.000 0.431 34 D N 0.255 120.706 120.400 0.085 0.000 2.104 34 D HA -0.179 4.461 4.640 0.000 0.000 0.194 34 D C 2.219 178.553 176.300 0.058 0.000 0.994 34 D CA 1.598 55.635 54.000 0.061 0.000 0.830 34 D CB -0.127 40.705 40.800 0.052 0.000 0.959 34 D HN 0.319 nan 8.370 nan 0.000 0.452 35 A N 0.556 123.424 122.820 0.079 0.000 1.933 35 A HA 0.009 4.329 4.320 0.000 0.000 0.218 35 A C 2.132 179.721 177.584 0.009 0.000 1.175 35 A CA 1.995 54.056 52.037 0.039 0.000 0.628 35 A CB -0.416 18.610 19.000 0.043 0.000 0.814 35 A HN 0.239 nan 8.150 nan 0.000 0.444 36 A N -2.034 120.806 122.820 0.033 0.000 2.275 36 A HA 0.437 4.757 4.320 0.000 0.000 0.212 36 A C 1.734 179.327 177.584 0.015 0.000 1.201 36 A CA 1.089 53.128 52.037 0.002 0.000 0.843 36 A CB -0.802 18.204 19.000 0.010 0.000 0.873 36 A HN 1.842 nan 8.150 nan 0.000 0.492 37 G N -0.383 108.437 108.800 0.033 0.000 2.168 37 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 37 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 37 G C 0.102 175.029 174.900 0.044 0.000 0.997 37 G CA 0.519 45.648 45.100 0.049 0.000 0.708 37 G HN 0.503 nan 8.290 nan 0.000 0.520 38 I N 0.658 121.248 120.570 0.034 0.000 2.428 38 I HA 0.410 4.581 4.170 0.000 0.000 0.289 38 I C 0.967 177.104 176.117 0.033 0.000 1.019 38 I CA -0.699 60.617 61.300 0.026 0.000 1.351 38 I CB 1.013 39.020 38.000 0.012 0.000 1.412 38 I HN -0.038 nan 8.210 nan 0.000 0.513 39 L N 4.885 126.127 121.223 0.033 0.000 2.360 39 L HA 0.374 4.715 4.340 0.000 0.000 0.271 39 L C 0.413 177.309 176.870 0.043 0.000 1.057 39 L CA -0.754 54.107 54.840 0.035 0.000 0.803 39 L CB 1.084 43.161 42.059 0.030 0.000 1.207 39 L HN 0.571 nan 8.230 nan 0.000 0.445 40 E N 2.202 122.427 120.200 0.043 0.000 2.529 40 E HA -0.113 4.237 4.350 0.000 0.000 0.259 40 E C 0.049 176.693 176.600 0.074 0.000 0.966 40 E CA 0.384 56.820 56.400 0.059 0.000 0.937 40 E CB 0.169 29.896 29.700 0.046 0.000 0.923 40 E HN 0.640 nan 8.360 nan 0.000 0.468 41 N N 1.773 120.554 118.700 0.134 0.000 2.948 41 N HA -0.222 4.518 4.740 0.000 0.000 0.239 41 N C -0.686 174.882 175.510 0.098 0.000 0.954 41 N CA 1.198 54.328 53.050 0.132 0.000 0.941 41 N CB -1.024 37.475 38.487 0.020 0.000 1.101 41 N HN 0.713 nan 8.380 nan 0.000 0.579 42 E N 0.778 121.038 120.200 0.100 0.000 2.354 42 E HA 0.472 4.822 4.350 0.000 0.000 0.269 42 E C 0.304 176.970 176.600 0.110 0.000 1.036 42 E CA -0.112 56.333 56.400 0.075 0.000 0.876 42 E CB 0.669 30.399 29.700 0.050 0.000 1.009 42 E HN 0.282 nan 8.360 nan 0.000 0.416 43 A N 4.979 127.853 122.820 0.090 0.000 2.511 43 A HA 0.306 4.626 4.320 0.000 0.000 0.242 43 A C 0.121 177.740 177.584 0.059 0.000 1.069 43 A CA 0.110 52.204 52.037 0.096 0.000 0.763 43 A CB -0.351 18.695 19.000 0.076 0.000 1.001 43 A HN 0.594 nan 8.150 nan 0.000 0.498 44 I N -0.964 119.621 120.570 0.024 0.000 2.828 44 I HA 0.621 4.791 4.170 0.000 0.000 0.302 44 I C -1.396 174.631 176.117 -0.150 0.000 1.101 44 I CA -1.124 60.136 61.300 -0.068 0.000 1.031 44 I CB 2.440 40.371 38.000 -0.116 0.000 1.231 44 I HN 0.311 nan 8.210 nan 0.000 0.427 45 D N 5.114 125.347 120.400 -0.278 0.000 2.168 45 D HA 0.598 5.239 4.640 0.000 0.000 0.246 45 D C -0.480 175.309 176.300 -0.852 0.000 1.050 45 D CA 0.011 53.707 54.000 -0.506 0.000 0.857 45 D CB 2.702 43.177 40.800 -0.542 0.000 1.169 45 D HN 0.446 nan 8.370 nan 0.000 0.453 46 I N 1.709 121.712 120.570 -0.945 0.000 2.389 46 I HA 0.282 4.452 4.170 0.000 0.000 0.288 46 I C -0.673 175.071 176.117 -0.621 0.000 0.999 46 I CA -0.842 59.912 61.300 -0.911 0.000 1.129 46 I CB 1.548 38.860 38.000 -1.147 0.000 1.288 46 I HN 0.095 nan 8.210 nan 0.000 0.444 47 W N 5.059 126.252 121.300 -0.177 0.000 2.361 47 W HA 0.308 4.968 4.660 0.000 0.000 0.314 47 W C 0.012 176.520 176.519 -0.018 0.000 1.041 47 W CA -0.985 56.321 57.345 -0.065 0.000 1.241 47 W CB 0.807 30.253 29.460 -0.022 0.000 1.279 47 W HN 0.412 nan 8.180 nan 0.000 0.436 48 N N 2.483 121.326 118.700 0.239 0.000 2.415 48 N HA 0.112 4.852 4.740 0.000 0.000 0.246 48 N C 0.733 176.328 175.510 0.143 0.000 1.078 48 N CA 0.056 53.210 53.050 0.174 0.000 0.942 48 N CB 1.484 40.092 38.487 0.201 0.000 1.140 48 N HN 0.122 nan 8.380 nan 0.000 0.501 49 V N 3.148 123.133 119.914 0.118 0.000 2.515 49 V HA -0.178 3.943 4.120 0.000 0.000 0.250 49 V C 2.077 178.214 176.094 0.071 0.000 1.058 49 V CA 1.686 64.041 62.300 0.091 0.000 1.064 49 V CB -0.703 31.169 31.823 0.082 0.000 0.675 49 V HN 0.622 nan 8.190 nan 0.000 0.461 50 T N 1.831 116.426 114.554 0.069 0.000 2.737 50 T HA -0.124 4.226 4.350 0.000 0.000 0.265 50 T C 1.529 176.263 174.700 0.055 0.000 1.038 50 T CA 1.918 64.051 62.100 0.055 0.000 1.144 50 T CB -0.323 68.575 68.868 0.050 0.000 0.866 50 T HN 0.751 nan 8.240 nan 0.000 0.434 51 N N -0.084 118.658 118.700 0.069 0.000 2.184 51 N HA 0.259 4.999 4.740 0.000 0.000 0.206 51 N C 1.228 176.782 175.510 0.073 0.000 1.151 51 N CA 0.711 53.800 53.050 0.065 0.000 0.878 51 N CB 0.000 38.526 38.487 0.064 0.000 1.014 51 N HN 0.415 nan 8.380 nan 0.000 0.512 52 G N 0.293 109.144 108.800 0.085 0.000 2.189 52 G HA2 -0.367 3.594 3.960 0.000 0.000 0.267 52 G HA3 -0.367 3.594 3.960 0.000 0.000 0.267 52 G C -0.184 174.785 174.900 0.116 0.000 0.975 52 G CA 0.565 45.716 45.100 0.084 0.000 0.644 52 G HN 0.497 nan 8.290 nan 0.000 0.537 53 K N 0.336 120.827 120.400 0.152 0.000 2.382 53 K HA 0.489 4.810 4.320 0.000 0.000 0.275 53 K C 0.587 177.370 176.600 0.304 0.000 1.009 53 K CA 0.118 56.530 56.287 0.207 0.000 0.970 53 K CB 0.471 33.096 32.500 0.208 0.000 0.934 53 K HN 0.322 nan 8.250 nan 0.000 0.479 54 R N 2.698 123.395 120.500 0.328 0.000 2.532 54 R HA 0.420 4.760 4.340 0.000 0.000 0.297 54 R C -1.009 175.541 176.300 0.417 0.000 0.984 54 R CA -0.716 55.615 56.100 0.384 0.000 0.884 54 R CB 0.926 31.416 30.300 0.316 0.000 1.182 54 R HN 0.534 nan 8.270 nan 0.000 0.442 55 F N -1.020 119.025 119.950 0.159 0.000 2.662 55 F HA 0.706 5.233 4.527 0.000 0.000 0.312 55 F C -0.910 174.919 175.800 0.049 0.000 1.113 55 F CA -1.172 56.882 58.000 0.089 0.000 0.951 55 F CB 1.578 40.613 39.000 0.058 0.000 1.344 55 F HN 0.385 nan 8.300 nan 0.000 0.462 56 S N 0.231 116.040 115.700 0.182 0.000 2.526 56 S HA 0.845 5.316 4.470 0.000 0.000 0.293 56 S C -0.760 173.935 174.600 0.159 0.000 1.092 56 S CA -0.027 58.207 58.200 0.058 0.000 0.980 56 S CB 1.942 65.181 63.200 0.064 0.000 1.048 56 S HN 1.236 nan 8.310 nan 0.000 0.483 57 T N 0.359 114.973 114.554 0.100 0.000 2.611 57 T HA 0.657 5.007 4.350 0.000 0.000 0.269 57 T C -2.019 172.785 174.700 0.172 0.000 1.032 57 T CA -0.425 61.767 62.100 0.153 0.000 1.178 57 T CB 0.057 69.004 68.868 0.131 0.000 1.651 57 T HN 1.063 nan 8.240 nan 0.000 0.456 58 Y N -0.116 120.203 120.300 0.031 0.000 2.609 58 Y HA 0.900 5.450 4.550 0.000 0.000 0.342 58 Y C -0.594 175.310 175.900 0.007 0.000 1.058 58 Y CA -1.480 56.626 58.100 0.011 0.000 1.055 58 Y CB 1.030 39.499 38.460 0.015 0.000 1.292 58 Y HN 0.705 nan 8.280 nan 0.000 0.476 59 A N 2.723 125.595 122.820 0.086 0.000 2.309 59 A HA 0.744 5.064 4.320 0.000 0.000 0.298 59 A C -0.556 177.061 177.584 0.055 0.000 1.165 59 A CA -0.541 51.496 52.037 0.000 0.000 0.821 59 A CB -0.143 18.871 19.000 0.023 0.000 1.102 59 A HN 0.976 nan 8.150 nan 0.000 0.500 60 I N -0.873 119.685 120.570 -0.021 0.000 2.892 60 I HA 0.845 5.016 4.170 0.000 0.000 0.306 60 I C 0.122 176.237 176.117 -0.002 0.000 1.078 60 I CA -1.098 60.218 61.300 0.027 0.000 1.032 60 I CB 2.234 40.255 38.000 0.035 0.000 1.229 60 I HN 0.618 nan 8.210 nan 0.000 0.435 61 A N 3.355 126.178 122.820 0.006 0.000 2.366 61 A HA 0.816 5.136 4.320 0.000 0.000 0.272 61 A C 0.196 177.759 177.584 -0.034 0.000 1.135 61 A CA -0.037 51.990 52.037 -0.016 0.000 0.804 61 A CB 0.185 19.180 19.000 -0.009 0.000 1.064 61 A HN 1.144 nan 8.150 nan 0.000 0.499 62 A N 1.816 124.598 122.820 -0.063 0.000 2.269 62 A HA 0.749 5.069 4.320 0.000 0.000 0.327 62 A C 0.548 178.079 177.584 -0.089 0.000 1.112 62 A CA 0.132 52.124 52.037 -0.075 0.000 0.865 62 A CB 0.112 19.055 19.000 -0.095 0.000 1.227 62 A HN 1.527 nan 8.150 nan 0.000 0.498 63 E N 0.699 120.852 120.200 -0.079 0.000 2.452 63 E HA 0.222 4.572 4.350 0.000 0.000 0.261 63 E C 0.183 176.720 176.600 -0.105 0.000 0.987 63 E CA 0.045 56.401 56.400 -0.073 0.000 0.926 63 E CB -0.071 29.596 29.700 -0.055 0.000 0.934 63 E HN 0.609 nan 8.360 nan 0.000 0.452 64 R N 0.589 121.036 120.500 -0.087 0.000 2.538 64 R HA 0.325 4.665 4.340 0.000 0.000 0.282 64 R C 1.472 177.715 176.300 -0.094 0.000 1.009 64 R CA 1.534 57.574 56.100 -0.099 0.000 1.063 64 R CB 0.278 30.544 30.300 -0.056 0.000 0.945 64 R HN 1.198 nan 8.270 nan 0.000 0.414 65 G N 1.182 109.908 108.800 -0.123 0.000 2.179 65 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 65 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 65 G C 0.873 175.725 174.900 -0.080 0.000 0.977 65 G CA 0.659 45.713 45.100 -0.075 0.000 0.641 65 G HN 0.686 nan 8.290 nan 0.000 0.533 66 S N 0.136 115.761 115.700 -0.125 0.000 2.428 66 S HA 0.063 4.533 4.470 0.000 0.000 0.230 66 S C 1.524 176.070 174.600 -0.090 0.000 1.014 66 S CA 1.200 59.343 58.200 -0.096 0.000 0.957 66 S CB -0.274 62.866 63.200 -0.101 0.000 0.784 66 S HN 1.059 nan 8.310 nan 0.000 0.499 67 R N -0.026 120.361 120.500 -0.188 0.000 3.758 67 R HA -0.124 4.216 4.340 0.000 0.000 0.299 67 R C -0.743 175.553 176.300 -0.006 0.000 1.182 67 R CA 0.859 56.904 56.100 -0.092 0.000 0.809 67 R CB -2.485 27.930 30.300 0.192 0.000 1.249 67 R HN 0.526 nan 8.270 nan 0.000 0.497 68 I N 1.725 122.229 120.570 -0.110 0.000 2.588 68 I HA 0.059 4.229 4.170 0.000 0.000 0.283 68 I C 0.867 176.979 176.117 -0.008 0.000 1.119 68 I CA 0.193 61.467 61.300 -0.045 0.000 1.419 68 I CB 0.642 38.601 38.000 -0.068 0.000 1.394 68 I HN 0.022 nan 8.210 nan 0.000 0.562 69 I N 5.808 126.387 120.570 0.015 0.000 2.495 69 I HA 0.158 4.328 4.170 0.000 0.000 0.277 69 I C -0.185 175.926 176.117 -0.010 0.000 1.045 69 I CA -0.025 61.278 61.300 0.004 0.000 1.135 69 I CB 1.100 39.094 38.000 -0.010 0.000 1.241 69 I HN 0.403 nan 8.210 nan 0.000 0.469 70 S N 5.732 121.420 115.700 -0.020 0.000 2.438 70 S HA 0.561 5.031 4.470 0.000 0.000 0.316 70 S C -0.427 174.161 174.600 -0.020 0.000 1.084 70 S CA -0.368 57.819 58.200 -0.022 0.000 1.107 70 S CB 0.987 64.169 63.200 -0.031 0.000 0.981 70 S HN 0.270 nan 8.310 nan 0.000 0.466 71 V N 7.211 127.121 119.914 -0.007 0.000 2.348 71 V HA 0.401 4.521 4.120 0.000 0.000 0.270 71 V C -0.039 176.037 176.094 -0.030 0.000 1.037 71 V CA -0.757 61.547 62.300 0.006 0.000 0.872 71 V CB 0.568 32.422 31.823 0.052 0.000 1.002 71 V HN 0.778 nan 8.190 nan 0.000 0.464 72 N N 3.221 121.896 118.700 -0.042 0.000 2.459 72 N HA 0.704 5.444 4.740 0.000 0.000 0.288 72 N C 0.665 176.146 175.510 -0.049 0.000 1.186 72 N CA 0.506 53.526 53.050 -0.050 0.000 0.917 72 N CB 1.791 40.246 38.487 -0.053 0.000 1.219 72 N HN 0.829 nan 8.380 nan 0.000 0.525 73 G N 0.641 109.418 108.800 -0.038 0.000 2.566 73 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 73 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 73 G C 0.933 175.825 174.900 -0.014 0.000 1.225 73 G CA 0.986 46.075 45.100 -0.017 0.000 0.966 73 G HN 0.780 nan 8.290 nan 0.000 0.560 74 A N -0.644 122.189 122.820 0.022 0.000 1.978 74 A HA 0.220 4.541 4.320 0.000 0.000 0.220 74 A C 2.995 180.581 177.584 0.004 0.000 1.170 74 A CA 3.482 55.563 52.037 0.074 0.000 0.636 74 A CB -0.992 18.032 19.000 0.040 0.000 0.810 74 A HN 2.357 nan 8.150 nan 0.000 0.448 75 A N -0.287 122.466 122.820 -0.112 0.000 2.070 75 A HA 0.189 4.509 4.320 0.000 0.000 0.220 75 A C 2.313 179.729 177.584 -0.280 0.000 1.159 75 A CA 1.667 53.507 52.037 -0.327 0.000 0.656 75 A CB -0.793 18.089 19.000 -0.197 0.000 0.800 75 A HN 1.120 nan 8.150 nan 0.000 0.453 76 A N -1.261 121.462 122.820 -0.162 0.000 2.125 76 A HA -0.175 4.145 4.320 0.000 0.000 0.219 76 A C 1.781 179.237 177.584 -0.215 0.000 1.156 76 A CA 1.271 53.205 52.037 -0.172 0.000 0.671 76 A CB -0.869 18.025 19.000 -0.178 0.000 0.794 76 A HN 0.693 nan 8.150 nan 0.000 0.459 77 H N -1.949 117.031 119.070 -0.151 0.000 2.547 77 H HA -0.000 4.556 4.556 0.000 0.000 0.272 77 H C 1.241 176.480 175.328 -0.149 0.000 0.989 77 H CA 1.220 57.193 56.048 -0.126 0.000 1.214 77 H CB 0.153 29.845 29.762 -0.117 0.000 1.389 77 H HN 0.571 nan 8.280 nan 0.000 0.577 78 C N -0.005 119.207 119.300 -0.148 0.000 3.228 78 C HA 0.650 5.110 4.460 0.000 0.000 0.290 78 C C 1.233 176.205 174.990 -0.030 0.000 1.301 78 C CA -0.068 58.844 59.018 -0.176 0.000 1.703 78 C CB -0.047 27.334 27.740 -0.598 0.000 2.141 78 C HN 0.488 nan 8.230 nan 0.000 0.656 79 A N 0.141 122.943 122.820 -0.030 0.000 2.594 79 A HA 0.774 5.094 4.320 0.000 0.000 0.295 79 A C -0.763 176.824 177.584 0.005 0.000 1.071 79 A CA -0.069 51.996 52.037 0.046 0.000 0.685 79 A CB 1.002 20.079 19.000 0.129 0.000 1.285 79 A HN 0.165 nan 8.150 nan 0.000 0.405 80 S N -0.454 115.256 115.700 0.016 0.000 2.599 80 S HA 0.616 5.086 4.470 0.000 0.000 0.294 80 S C -0.297 174.306 174.600 0.006 0.000 1.094 80 S CA -0.640 57.559 58.200 -0.001 0.000 0.931 80 S CB 1.710 64.910 63.200 -0.001 0.000 1.093 80 S HN 0.876 nan 8.310 nan 0.000 0.488 81 V N 2.153 122.065 119.914 -0.002 0.000 2.617 81 V HA 0.368 4.488 4.120 0.000 0.000 0.304 81 V C 1.480 177.578 176.094 0.006 0.000 1.040 81 V CA 1.851 64.152 62.300 0.000 0.000 1.149 81 V CB -0.076 31.744 31.823 -0.004 0.000 0.914 81 V HN 1.343 nan 8.190 nan 0.000 0.487 82 G N 3.938 112.743 108.800 0.008 0.000 2.254 82 G HA2 -0.186 3.775 3.960 0.000 0.000 0.225 82 G HA3 -0.186 3.775 3.960 0.000 0.000 0.225 82 G C -0.030 174.880 174.900 0.016 0.000 1.003 82 G CA -0.009 45.098 45.100 0.012 0.000 0.622 82 G HN 0.664 nan 8.290 nan 0.000 0.507 83 D N 1.281 121.693 120.400 0.020 0.000 2.414 83 D HA 0.416 5.057 4.640 0.000 0.000 0.242 83 D C 0.841 177.156 176.300 0.024 0.000 1.129 83 D CA 0.048 54.066 54.000 0.031 0.000 0.885 83 D CB 0.702 41.530 40.800 0.046 0.000 1.198 83 D HN 0.140 nan 8.370 nan 0.000 0.437 84 I N 2.630 123.218 120.570 0.031 0.000 2.342 84 I HA 0.183 4.354 4.170 0.000 0.000 0.291 84 I C 0.456 176.595 176.117 0.036 0.000 1.010 84 I CA -0.631 60.683 61.300 0.024 0.000 1.308 84 I CB 0.580 38.601 38.000 0.035 0.000 1.400 84 I HN 0.084 nan 8.210 nan 0.000 0.488 85 V N 5.398 125.317 119.914 0.008 0.000 3.074 85 V HA 0.686 4.807 4.120 0.000 0.000 0.314 85 V C -0.489 175.599 176.094 -0.010 0.000 1.117 85 V CA -0.882 61.426 62.300 0.013 0.000 1.014 85 V CB 2.625 34.440 31.823 -0.014 0.000 1.057 85 V HN 0.450 nan 8.190 nan 0.000 0.438 86 I N 2.724 123.304 120.570 0.017 0.000 2.404 86 I HA 0.537 4.707 4.170 0.000 0.000 0.293 86 I C -0.665 175.323 176.117 -0.216 0.000 0.992 86 I CA -0.422 60.871 61.300 -0.011 0.000 1.149 86 I CB 1.788 39.909 38.000 0.202 0.000 1.315 86 I HN 0.507 nan 8.210 nan 0.000 0.446 87 I N 5.863 126.284 120.570 -0.248 0.000 2.389 87 I HA 0.654 4.824 4.170 0.000 0.000 0.288 87 I C -0.116 175.799 176.117 -0.338 0.000 0.999 87 I CA -0.357 60.740 61.300 -0.338 0.000 1.129 87 I CB 1.684 39.547 38.000 -0.228 0.000 1.288 87 I HN 0.607 nan 8.210 nan 0.000 0.444 88 A N 4.531 127.064 122.820 -0.479 0.000 2.401 88 A HA 0.856 5.177 4.320 0.000 0.000 0.310 88 A C -0.475 176.948 177.584 -0.267 0.000 1.075 88 A CA -0.533 51.263 52.037 -0.402 0.000 0.746 88 A CB 1.898 20.574 19.000 -0.540 0.000 1.277 88 A HN 0.664 nan 8.150 nan 0.000 0.425 89 S N 0.529 116.078 115.700 -0.251 0.000 2.566 89 S HA 0.898 5.368 4.470 0.000 0.000 0.298 89 S C -1.124 173.310 174.600 -0.278 0.000 1.083 89 S CA -0.457 57.676 58.200 -0.111 0.000 0.978 89 S CB 0.941 64.110 63.200 -0.051 0.000 1.073 89 S HN 0.519 nan 8.310 nan 0.000 0.491 90 F N 0.992 120.936 119.950 -0.009 0.000 2.551 90 F HA 0.687 5.215 4.527 0.000 0.000 0.316 90 F C 0.049 175.822 175.800 -0.044 0.000 1.089 90 F CA -0.714 57.284 58.000 -0.004 0.000 0.915 90 F CB 2.455 41.465 39.000 0.016 0.000 1.186 90 F HN 0.697 nan 8.300 nan 0.000 0.456 91 V N -1.220 118.723 119.914 0.048 0.000 3.074 91 V HA 0.910 5.031 4.120 0.000 0.000 0.314 91 V C -0.473 175.571 176.094 -0.084 0.000 1.117 91 V CA -0.893 61.369 62.300 -0.064 0.000 1.014 91 V CB 1.487 33.187 31.823 -0.205 0.000 1.057 91 V HN 0.822 nan 8.190 nan 0.000 0.438 92 T N 1.092 115.590 114.554 -0.093 0.000 2.895 92 T HA 0.866 5.216 4.350 0.000 0.000 0.283 92 T C -0.469 174.150 174.700 -0.134 0.000 1.014 92 T CA -0.573 61.473 62.100 -0.091 0.000 1.037 92 T CB 1.592 70.432 68.868 -0.046 0.000 1.006 92 T HN 1.670 nan 8.240 nan 0.000 0.468 93 M N -0.068 119.460 119.600 -0.120 0.000 2.732 93 M HA 0.628 5.108 4.480 0.000 0.000 0.272 93 M C -3.158 173.104 176.300 -0.063 0.000 1.203 93 M CA -1.914 53.319 55.300 -0.112 0.000 0.841 93 M CB 0.775 33.263 32.600 -0.187 0.000 1.685 93 M HN 0.353 nan 8.290 nan 0.000 0.492 94 P HA 0.198 nan 4.420 nan 0.000 0.271 94 P C -0.348 176.948 177.300 -0.005 0.000 1.233 94 P CA 0.027 63.117 63.100 -0.017 0.000 0.789 94 P CB 0.445 32.140 31.700 -0.009 0.000 0.951 95 D N 0.019 120.422 120.400 0.005 0.000 2.104 95 D HA -0.212 4.428 4.640 0.000 0.000 0.194 95 D C 1.666 177.984 176.300 0.029 0.000 0.994 95 D CA 1.474 55.485 54.000 0.017 0.000 0.830 95 D CB -0.060 40.749 40.800 0.016 0.000 0.959 95 D HN 0.599 nan 8.370 nan 0.000 0.452 96 E N -0.248 119.968 120.200 0.027 0.000 2.077 96 E HA -0.219 4.131 4.350 0.000 0.000 0.193 96 E C 1.899 178.532 176.600 0.053 0.000 0.989 96 E CA 1.015 57.437 56.400 0.037 0.000 0.800 96 E CB 0.018 29.736 29.700 0.030 0.000 0.746 96 E HN 0.352 nan 8.360 nan 0.000 0.452 97 E N 0.002 120.232 120.200 0.050 0.000 2.077 97 E HA -0.161 4.189 4.350 0.000 0.000 0.193 97 E C 1.934 178.605 176.600 0.120 0.000 0.989 97 E CA 1.075 57.521 56.400 0.077 0.000 0.800 97 E CB -0.119 29.605 29.700 0.041 0.000 0.746 97 E HN 0.357 nan 8.360 nan 0.000 0.452 98 A N 0.987 123.851 122.820 0.074 0.000 1.972 98 A HA -0.186 4.135 4.320 0.000 0.000 0.219 98 A C 1.968 179.645 177.584 0.156 0.000 1.169 98 A CA 1.273 53.371 52.037 0.103 0.000 0.635 98 A CB -0.335 18.692 19.000 0.045 0.000 0.810 98 A HN 0.074 nan 8.150 nan 0.000 0.446 99 R N -0.742 119.824 120.500 0.110 0.000 2.235 99 R HA -0.049 4.292 4.340 0.000 0.000 0.213 99 R C 1.446 177.807 176.300 0.103 0.000 1.059 99 R CA 1.475 57.632 56.100 0.095 0.000 0.997 99 R CB -0.176 30.162 30.300 0.064 0.000 0.884 99 R HN 0.715 nan 8.270 nan 0.000 0.462 100 T N -3.837 110.794 114.554 0.129 0.000 3.084 100 T HA 0.039 4.389 4.350 0.000 0.000 0.270 100 T C 0.144 174.929 174.700 0.140 0.000 1.008 100 T CA -0.651 61.513 62.100 0.107 0.000 0.900 100 T CB 0.035 68.952 68.868 0.082 0.000 1.084 100 T HN 0.236 nan 8.240 nan 0.000 0.538 101 W N 2.992 124.298 121.300 0.011 0.000 2.210 101 W HA 0.387 5.047 4.660 0.000 0.000 0.330 101 W C -0.978 175.544 176.519 0.005 0.000 1.334 101 W CA -0.513 56.836 57.345 0.008 0.000 1.227 101 W CB 0.498 29.964 29.460 0.011 0.000 1.178 101 W HN 0.112 nan 8.180 nan 0.000 0.560 102 R N 6.161 126.061 120.500 -1.001 0.000 2.388 102 R HA 0.311 4.651 4.340 0.000 0.000 0.314 102 R C -2.254 173.360 176.300 -1.144 0.000 0.959 102 R CA -1.714 53.916 56.100 -0.784 0.000 0.851 102 R CB 1.320 31.348 30.300 -0.454 0.000 1.168 102 R HN 0.202 nan 8.270 nan 0.000 0.472 103 P HA 0.013 nan 4.420 nan 0.000 0.269 103 P C -0.853 176.294 177.300 -0.255 0.000 1.215 103 P CA -0.348 62.571 63.100 -0.302 0.000 0.780 103 P CB 0.595 32.268 31.700 -0.045 0.000 0.898 104 N N 1.200 119.813 118.700 -0.144 0.000 2.415 104 N HA 0.196 4.936 4.740 0.000 0.000 0.246 104 N C -0.930 174.502 175.510 -0.131 0.000 1.078 104 N CA -0.062 52.914 53.050 -0.122 0.000 0.942 104 N CB 0.555 39.006 38.487 -0.059 0.000 1.140 104 N HN 0.087 nan 8.380 nan 0.000 0.501 105 V N 1.295 121.101 119.914 -0.179 0.000 2.448 105 V HA 0.627 4.747 4.120 0.000 0.000 0.295 105 V C 0.067 175.925 176.094 -0.393 0.000 1.025 105 V CA -1.004 61.107 62.300 -0.316 0.000 0.859 105 V CB 1.443 33.018 31.823 -0.413 0.000 0.988 105 V HN 0.642 nan 8.190 nan 0.000 0.431 106 A N 4.702 127.283 122.820 -0.397 0.000 2.318 106 A HA 0.853 5.173 4.320 0.000 0.000 0.324 106 A C -1.316 175.934 177.584 -0.557 0.000 1.170 106 A CA -0.399 51.391 52.037 -0.411 0.000 0.810 106 A CB 0.600 19.433 19.000 -0.277 0.000 1.198 106 A HN 0.706 nan 8.150 nan 0.000 0.484 107 Y N 0.675 120.746 120.300 -0.381 0.000 2.420 107 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 107 Y C -0.459 175.102 175.900 -0.566 0.000 1.094 107 Y CA -0.361 57.581 58.100 -0.265 0.000 1.126 107 Y CB 1.661 40.029 38.460 -0.152 0.000 1.217 107 Y HN 0.595 nan 8.280 nan 0.000 0.462 108 F N 0.784 120.759 119.950 0.041 0.000 2.577 108 F HA 0.565 5.092 4.527 0.000 0.000 0.318 108 F C -0.378 175.418 175.800 -0.007 0.000 1.065 108 F CA -1.011 56.959 58.000 -0.050 0.000 0.929 108 F CB 2.257 41.172 39.000 -0.142 0.000 1.237 108 F HN 0.522 nan 8.300 nan 0.000 0.468 109 E N 0.189 120.492 120.200 0.171 0.000 2.433 109 E HA 0.682 5.032 4.350 0.000 0.000 0.278 109 E C 0.161 176.821 176.600 0.101 0.000 0.976 109 E CA -0.879 55.585 56.400 0.107 0.000 0.793 109 E CB 1.827 31.559 29.700 0.054 0.000 1.311 109 E HN 0.845 nan 8.360 nan 0.000 0.460 110 G N 2.003 110.846 108.800 0.072 0.000 2.622 110 G HA2 -0.393 3.567 3.960 0.000 0.000 0.307 110 G HA3 -0.393 3.567 3.960 0.000 0.000 0.307 110 G C 0.113 175.056 174.900 0.072 0.000 1.226 110 G CA 0.700 45.837 45.100 0.061 0.000 0.997 110 G HN 0.799 nan 8.290 nan 0.000 0.551 111 D N 2.240 122.687 120.400 0.078 0.000 2.934 111 D HA 0.263 4.903 4.640 0.000 0.000 0.237 111 D C 0.946 177.327 176.300 0.136 0.000 1.158 111 D CA 0.332 54.385 54.000 0.087 0.000 0.971 111 D CB -1.280 39.565 40.800 0.075 0.000 1.123 111 D HN 0.436 nan 8.370 nan 0.000 0.467 112 N N 1.304 120.088 118.700 0.141 0.000 2.707 112 N HA -0.279 4.462 4.740 0.000 0.000 0.253 112 N C -0.596 175.122 175.510 0.347 0.000 0.998 112 N CA 0.690 53.863 53.050 0.205 0.000 0.751 112 N CB -0.984 37.602 38.487 0.164 0.000 0.920 112 N HN 0.608 nan 8.380 nan 0.000 0.539 113 E N 0.143 120.489 120.200 0.242 0.000 2.223 113 E HA 0.228 4.578 4.350 0.000 0.000 0.282 113 E C 0.203 176.802 176.600 -0.001 0.000 1.046 113 E CA -0.315 56.171 56.400 0.145 0.000 0.857 113 E CB 0.543 30.292 29.700 0.081 0.000 1.055 113 E HN 0.201 nan 8.360 nan 0.000 0.409 114 M N 4.443 123.957 119.600 -0.143 0.000 2.184 114 M HA 0.121 4.601 4.480 0.000 0.000 0.351 114 M C -0.334 175.803 176.300 -0.272 0.000 1.395 114 M CA -0.098 54.890 55.300 -0.519 0.000 1.117 114 M CB 0.417 32.773 32.600 -0.408 0.000 1.708 114 M HN 0.396 nan 8.290 nan 0.000 0.468 115 K N 3.250 123.488 120.400 -0.270 0.000 2.379 115 K HA 0.245 4.566 4.320 0.000 0.000 0.284 115 K C 0.352 176.896 176.600 -0.093 0.000 1.044 115 K CA -0.024 56.189 56.287 -0.123 0.000 0.974 115 K CB 0.580 33.033 32.500 -0.079 0.000 0.962 115 K HN 0.722 nan 8.250 nan 0.000 0.474 116 R N 0.000 120.461 120.500 -0.065 0.000 2.786 116 R HA 0.000 4.340 4.340 0.000 0.000 0.208 116 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 116 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535