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 3aqq_1_C DATA FIRST_RESID 43 DATA SEQUENCE LPTRRTRTFS ATVRASQGPV YKGVCKCFCR SKGHGFITPA DGGPDIFLHI DATA SEQUENCE SDVEGEYVPV EGDEVTYKMC SIXXKNEKLQ AVEVVITHLA PGTKHETWS 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.816 176.870 -0.090 0.000 1.165 43 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 43 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 44 P HA 0.524 nan 4.420 nan 0.000 0.279 44 P C -0.207 176.952 177.300 -0.236 0.000 1.239 44 P CA 0.155 63.181 63.100 -0.123 0.000 0.789 44 P CB 1.459 33.116 31.700 -0.072 0.000 0.933 45 T N -1.434 112.947 114.554 -0.288 0.000 2.693 45 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 45 T C 1.019 175.594 174.700 -0.208 0.000 0.994 45 T CA -0.813 61.019 62.100 -0.446 0.000 1.033 45 T CB 1.553 70.029 68.868 -0.653 0.000 1.342 45 T HN 0.249 nan 8.240 nan 0.000 0.538 46 R N -0.233 120.172 120.500 -0.158 0.000 2.090 46 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 46 R C 1.439 177.700 176.300 -0.064 0.000 1.110 46 R CA 0.764 56.816 56.100 -0.079 0.000 0.973 46 R CB 0.018 30.290 30.300 -0.047 0.000 0.869 46 R HN 0.521 nan 8.270 nan 0.000 0.440 47 R N -0.437 120.023 120.500 -0.068 0.000 3.351 47 R HA 0.108 4.447 4.340 -0.000 0.000 0.296 47 R C 0.034 176.307 176.300 -0.046 0.000 1.427 47 R CA 0.101 56.175 56.100 -0.044 0.000 1.257 47 R CB 0.761 31.039 30.300 -0.036 0.000 1.378 47 R HN 0.102 nan 8.270 nan 0.000 0.610 48 T N -1.031 113.490 114.554 -0.056 0.000 3.172 48 T HA 0.062 4.412 4.350 -0.000 0.000 0.261 48 T C 0.351 175.027 174.700 -0.040 0.000 0.854 48 T CA -0.361 61.708 62.100 -0.051 0.000 0.848 48 T CB 0.504 69.323 68.868 -0.083 0.000 1.267 48 T HN 0.179 nan 8.240 nan 0.000 0.581 49 R N 3.635 124.107 120.500 -0.048 0.000 2.538 49 R HA 0.220 4.559 4.340 -0.000 0.000 0.282 49 R C 0.484 176.780 176.300 -0.008 0.000 1.009 49 R CA 0.435 56.514 56.100 -0.034 0.000 1.063 49 R CB 0.433 30.707 30.300 -0.043 0.000 0.945 49 R HN 0.359 nan 8.270 nan 0.000 0.414 50 T N 1.531 116.090 114.554 0.009 0.000 2.855 50 T HA -0.065 4.285 4.350 -0.000 0.000 0.314 50 T C 1.150 175.891 174.700 0.068 0.000 1.077 50 T CA -0.413 61.719 62.100 0.053 0.000 1.095 50 T CB 0.422 69.325 68.868 0.059 0.000 0.987 50 T HN 0.591 nan 8.240 nan 0.000 0.546 51 F N 1.838 121.782 119.950 -0.010 0.000 2.063 51 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 51 F C 2.598 178.395 175.800 -0.005 0.000 1.109 51 F CA 2.460 60.455 58.000 -0.008 0.000 1.212 51 F CB -0.728 38.268 39.000 -0.007 0.000 0.973 51 F HN 0.663 nan 8.300 nan 0.000 0.480 52 S N 0.676 116.450 115.700 0.123 0.000 2.368 52 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 52 S C 2.317 176.880 174.600 -0.062 0.000 1.029 52 S CA 0.886 59.107 58.200 0.035 0.000 0.988 52 S CB -1.089 62.181 63.200 0.117 0.000 0.838 52 S HN 0.557 nan 8.310 nan 0.000 0.462 53 A N 2.069 124.869 122.820 -0.033 0.000 1.892 53 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 53 A C 2.379 179.917 177.584 -0.076 0.000 1.188 53 A CA 2.281 54.296 52.037 -0.037 0.000 0.631 53 A CB -1.666 17.325 19.000 -0.017 0.000 0.822 53 A HN 0.497 nan 8.150 nan 0.000 0.447 54 T N -0.117 114.362 114.554 -0.125 0.000 2.635 54 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 54 T C 1.886 176.480 174.700 -0.176 0.000 1.040 54 T CA 1.841 63.852 62.100 -0.149 0.000 1.156 54 T CB -0.749 68.005 68.868 -0.191 0.000 0.863 54 T HN 0.176 nan 8.240 nan 0.000 0.430 55 V N 1.810 121.555 119.914 -0.281 0.000 2.287 55 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 55 V C 2.664 178.686 176.094 -0.119 0.000 1.053 55 V CA 1.758 63.918 62.300 -0.233 0.000 1.027 55 V CB -0.669 30.978 31.823 -0.293 0.000 0.646 55 V HN 0.425 nan 8.190 nan 0.000 0.447 56 R N 0.164 120.610 120.500 -0.090 0.000 2.096 56 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 56 R C 2.430 178.714 176.300 -0.026 0.000 1.127 56 R CA 1.434 57.509 56.100 -0.041 0.000 0.968 56 R CB -0.595 29.693 30.300 -0.020 0.000 0.861 56 R HN 0.554 nan 8.270 nan 0.000 0.440 57 A N 1.091 123.895 122.820 -0.027 0.000 1.855 57 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 57 A C 2.171 179.743 177.584 -0.021 0.000 1.191 57 A CA 1.688 53.724 52.037 -0.003 0.000 0.613 57 A CB -0.755 18.252 19.000 0.011 0.000 0.829 57 A HN 0.352 nan 8.150 nan 0.000 0.442 58 S N -1.458 114.216 115.700 -0.043 0.000 2.488 58 S HA -0.213 4.256 4.470 -0.000 0.000 0.246 58 S C 1.643 176.211 174.600 -0.054 0.000 0.992 58 S CA 1.915 60.085 58.200 -0.051 0.000 0.963 58 S CB -0.239 62.920 63.200 -0.068 0.000 0.754 58 S HN 0.498 nan 8.310 nan 0.000 0.519 59 Q N -0.057 119.713 119.800 -0.051 0.000 2.189 59 Q HA 0.444 4.784 4.340 -0.000 0.000 0.223 59 Q C 0.588 176.557 176.000 -0.052 0.000 0.828 59 Q CA 0.354 56.127 55.803 -0.049 0.000 0.967 59 Q CB 0.868 29.581 28.738 -0.042 0.000 1.139 59 Q HN 0.573 nan 8.270 nan 0.000 0.497 60 G N 0.219 108.985 108.800 -0.056 0.000 2.557 60 G HA2 0.555 4.515 3.960 -0.000 0.000 0.302 60 G HA3 0.555 4.515 3.960 -0.000 0.000 0.302 60 G C -2.425 172.378 174.900 -0.162 0.000 1.311 60 G CA -1.225 43.832 45.100 -0.073 0.000 1.030 60 G HN 0.037 nan 8.290 nan 0.000 0.509 61 P HA 0.320 nan 4.420 nan 0.000 0.272 61 P C -0.669 176.247 177.300 -0.639 0.000 1.240 61 P CA -0.482 62.335 63.100 -0.473 0.000 0.791 61 P CB 0.965 32.264 31.700 -0.669 0.000 0.978 62 V N 2.058 121.639 119.914 -0.555 0.000 2.347 62 V HA 0.240 4.359 4.120 -0.000 0.000 0.280 62 V C -0.527 175.244 176.094 -0.539 0.000 1.021 62 V CA -0.277 61.740 62.300 -0.471 0.000 0.847 62 V CB -0.356 31.317 31.823 -0.250 0.000 0.990 62 V HN 0.369 nan 8.190 nan 0.000 0.444 63 Y N 3.409 123.417 120.300 -0.486 0.000 2.376 63 Y HA 0.529 5.079 4.550 -0.001 0.000 0.325 63 Y C 0.650 176.302 175.900 -0.413 0.000 1.199 63 Y CA -0.800 56.980 58.100 -0.534 0.000 1.206 63 Y CB 1.051 39.025 38.460 -0.811 0.000 1.229 63 Y HN 0.366 nan 8.280 nan 0.000 0.480 64 K N 0.963 121.406 120.400 0.073 0.000 2.095 64 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 64 K C -0.002 176.826 176.600 0.381 0.000 0.977 64 K CA -0.373 56.026 56.287 0.188 0.000 0.900 64 K CB 1.689 34.256 32.500 0.112 0.000 1.060 64 K HN 0.978 nan 8.250 nan 0.000 0.449 65 G N -0.520 108.490 108.800 0.349 0.000 2.561 65 G HA2 0.484 4.443 3.960 -0.000 0.000 0.310 65 G HA3 0.484 4.443 3.960 -0.000 0.000 0.310 65 G C -1.783 173.193 174.900 0.127 0.000 1.292 65 G CA -0.483 44.765 45.100 0.247 0.000 0.811 65 G HN 0.308 nan 8.290 nan 0.000 0.482 66 V N -0.319 119.635 119.914 0.068 0.000 2.733 66 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 66 V C 0.002 176.116 176.094 0.033 0.000 1.084 66 V CA -0.865 61.466 62.300 0.052 0.000 0.905 66 V CB 1.463 33.318 31.823 0.052 0.000 1.010 66 V HN 1.110 nan 8.190 nan 0.000 0.424 67 C N 5.262 124.581 119.300 0.031 0.000 2.677 67 C HA 0.102 4.562 4.460 -0.000 0.000 0.398 67 C C 1.909 176.937 174.990 0.063 0.000 1.378 67 C CA 0.230 59.271 59.018 0.039 0.000 1.543 67 C CB -1.131 26.624 27.740 0.026 0.000 2.356 67 C HN 1.074 nan 8.230 nan 0.000 0.609 68 K N 3.312 123.765 120.400 0.088 0.000 2.155 68 K HA 0.042 4.361 4.320 -0.000 0.000 0.203 68 K C 0.557 177.214 176.600 0.095 0.000 1.052 68 K CA 1.481 57.818 56.287 0.083 0.000 0.948 68 K CB 0.058 32.611 32.500 0.088 0.000 0.728 68 K HN 0.970 nan 8.250 nan 0.000 0.448 69 C N -3.609 115.781 119.300 0.151 0.000 3.231 69 C HA 0.626 5.085 4.460 -0.000 0.000 0.343 69 C C -1.490 173.649 174.990 0.248 0.000 1.349 69 C CA -1.628 57.481 59.018 0.150 0.000 1.209 69 C CB 0.598 28.399 27.740 0.102 0.000 1.475 69 C HN 0.267 nan 8.230 nan 0.000 0.460 70 F N 0.859 120.802 119.950 -0.012 0.000 3.306 70 F HA 0.498 5.024 4.527 -0.001 0.000 0.370 70 F C -0.598 175.161 175.800 -0.069 0.000 1.251 70 F CA -0.311 57.664 58.000 -0.041 0.000 1.276 70 F CB 0.460 39.452 39.000 -0.014 0.000 1.682 70 F HN 1.157 nan 8.300 nan 0.000 0.697 71 C N 7.542 126.518 119.300 -0.540 0.000 2.281 71 C HA 0.372 4.832 4.460 -0.000 0.000 0.336 71 C C 1.834 176.402 174.990 -0.703 0.000 1.217 71 C CA -0.302 58.439 59.018 -0.462 0.000 1.730 71 C CB -0.129 27.411 27.740 -0.333 0.000 2.338 71 C HN 1.112 nan 8.230 nan 0.000 0.521 72 R N 3.314 123.536 120.500 -0.463 0.000 2.083 72 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 72 R C 2.132 178.339 176.300 -0.155 0.000 1.137 72 R CA 2.671 58.611 56.100 -0.267 0.000 0.951 72 R CB -0.221 30.127 30.300 0.080 0.000 0.851 72 R HN 0.834 nan 8.270 nan 0.000 0.434 73 S N 0.475 116.110 115.700 -0.108 0.000 2.402 73 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 73 S C 1.758 176.314 174.600 -0.072 0.000 1.030 73 S CA 1.467 59.633 58.200 -0.057 0.000 1.003 73 S CB -0.234 62.941 63.200 -0.041 0.000 0.813 73 S HN 0.438 nan 8.310 nan 0.000 0.477 74 K N 0.805 121.117 120.400 -0.147 0.000 2.167 74 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 74 K C 1.297 177.881 176.600 -0.028 0.000 1.052 74 K CA 0.529 56.763 56.287 -0.089 0.000 0.956 74 K CB -0.377 32.005 32.500 -0.197 0.000 0.735 74 K HN 0.583 nan 8.250 nan 0.000 0.451 75 G N 2.860 111.527 108.800 -0.222 0.000 2.165 75 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 75 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 75 G C -0.221 174.520 174.900 -0.265 0.000 1.035 75 G CA 0.529 45.490 45.100 -0.232 0.000 0.744 75 G HN 0.577 nan 8.290 nan 0.000 0.501 76 H N -2.888 115.856 119.070 -0.544 0.000 2.876 76 H HA 0.758 5.314 4.556 -0.000 0.000 0.284 76 H C 0.272 175.443 175.328 -0.262 0.000 1.445 76 H CA -0.254 55.612 56.048 -0.304 0.000 1.141 76 H CB 1.159 30.794 29.762 -0.211 0.000 1.816 76 H HN 1.489 nan 8.280 nan 0.000 0.511 77 G N -0.434 108.376 108.800 0.016 0.000 2.510 77 G HA2 0.467 4.426 3.960 -0.000 0.000 0.277 77 G HA3 0.467 4.426 3.960 -0.000 0.000 0.277 77 G C -2.188 172.698 174.900 -0.024 0.000 1.223 77 G CA -0.708 44.445 45.100 0.089 0.000 0.887 77 G HN 0.364 nan 8.290 nan 0.000 0.485 78 F N -0.464 119.550 119.950 0.106 0.000 2.613 78 F HA 0.760 5.286 4.527 -0.001 0.000 0.314 78 F C -0.029 175.776 175.800 0.009 0.000 1.075 78 F CA -0.677 57.354 58.000 0.052 0.000 0.945 78 F CB 2.419 41.438 39.000 0.031 0.000 1.310 78 F HN 0.260 nan 8.300 nan 0.000 0.467 79 I N 1.009 121.652 120.570 0.122 0.000 2.530 79 I HA 0.371 4.541 4.170 -0.000 0.000 0.297 79 I C -0.572 175.558 176.117 0.023 0.000 1.011 79 I CA -0.575 60.720 61.300 -0.008 0.000 1.107 79 I CB 2.276 40.125 38.000 -0.251 0.000 1.285 79 I HN 0.442 nan 8.210 nan 0.000 0.436 80 T N 6.731 121.300 114.554 0.024 0.000 2.767 80 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 80 T C -2.467 172.259 174.700 0.044 0.000 0.963 80 T CA -1.196 60.924 62.100 0.034 0.000 1.019 80 T CB 1.114 70.002 68.868 0.034 0.000 0.923 80 T HN 0.232 nan 8.240 nan 0.000 0.468 81 P HA 0.174 nan 4.420 nan 0.000 0.264 81 P C -0.614 176.750 177.300 0.106 0.000 1.193 81 P CA -0.252 62.921 63.100 0.122 0.000 0.763 81 P CB 0.294 32.035 31.700 0.068 0.000 0.810 82 A N 3.140 126.045 122.820 0.141 0.000 2.445 82 A HA 0.246 4.566 4.320 -0.000 0.000 0.242 82 A C 0.674 178.309 177.584 0.085 0.000 1.075 82 A CA 0.325 52.424 52.037 0.103 0.000 0.777 82 A CB -0.605 18.463 19.000 0.113 0.000 1.013 82 A HN 0.655 nan 8.150 nan 0.000 0.493 83 D N -1.016 119.421 120.400 0.061 0.000 3.059 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 83 D C 0.610 176.931 176.300 0.035 0.000 1.079 83 D CA 2.581 56.611 54.000 0.049 0.000 0.986 83 D CB -1.760 39.076 40.800 0.059 0.000 1.090 83 D HN 2.104 nan 8.370 nan 0.000 0.428 84 G N -0.996 107.824 108.800 0.034 0.000 3.044 84 G HA2 0.385 4.345 3.960 -0.000 0.000 0.648 84 G HA3 0.385 4.345 3.960 -0.000 0.000 0.648 84 G C 0.494 175.402 174.900 0.015 0.000 1.620 84 G CA 0.398 45.511 45.100 0.022 0.000 1.109 84 G HN 1.418 nan 8.290 nan 0.000 0.587 85 G N 0.734 109.539 108.800 0.009 0.000 2.368 85 G HA2 0.627 4.586 3.960 -0.000 0.000 0.302 85 G HA3 0.627 4.586 3.960 -0.000 0.000 0.302 85 G C -2.729 172.174 174.900 0.005 0.000 1.329 85 G CA 0.134 45.235 45.100 0.002 0.000 0.935 85 G HN 1.310 nan 8.290 nan 0.000 0.590 86 P HA 0.317 nan 4.420 nan 0.000 0.269 86 P C -0.745 176.578 177.300 0.038 0.000 1.209 86 P CA -0.038 63.072 63.100 0.016 0.000 0.776 86 P CB 0.595 32.309 31.700 0.022 0.000 0.876 87 D N 1.225 121.657 120.400 0.052 0.000 2.382 87 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 87 D C 0.242 176.687 176.300 0.242 0.000 1.146 87 D CA 0.351 54.431 54.000 0.133 0.000 0.897 87 D CB 0.433 41.281 40.800 0.080 0.000 1.197 87 D HN 0.148 nan 8.370 nan 0.000 0.432 88 I N 1.236 121.939 120.570 0.221 0.000 2.378 88 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 88 I C 0.687 176.770 176.117 -0.058 0.000 0.992 88 I CA -0.752 60.595 61.300 0.078 0.000 1.154 88 I CB 0.036 37.991 38.000 -0.076 0.000 1.315 88 I HN 0.197 nan 8.210 nan 0.000 0.448 89 F N 6.222 126.066 119.950 -0.177 0.000 2.563 89 F HA 0.408 4.934 4.527 -0.000 0.000 0.363 89 F C -0.322 175.322 175.800 -0.260 0.000 1.123 89 F CA -0.369 57.344 58.000 -0.477 0.000 1.307 89 F CB 0.309 39.140 39.000 -0.283 0.000 1.115 89 F HN 0.522 nan 8.300 nan 0.000 0.592 90 L N 4.634 125.707 121.223 -0.249 0.000 2.446 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 90 L C -0.555 176.385 176.870 0.117 0.000 0.975 90 L CA -0.888 53.934 54.840 -0.030 0.000 0.848 90 L CB 1.080 43.137 42.059 -0.004 0.000 1.225 90 L HN 0.887 nan 8.230 nan 0.000 0.410 91 H N 4.355 123.466 119.070 0.070 0.000 2.472 91 H HA 0.272 4.828 4.556 -0.000 0.000 0.335 91 H C 0.905 176.358 175.328 0.208 0.000 1.136 91 H CA 0.074 56.197 56.048 0.124 0.000 1.264 91 H CB 1.888 31.667 29.762 0.029 0.000 1.486 91 H HN 0.935 nan 8.280 nan 0.000 0.517 92 I N 3.063 123.547 120.570 -0.142 0.000 2.361 92 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 92 I C 1.819 178.065 176.117 0.216 0.000 1.133 92 I CA 1.700 63.136 61.300 0.227 0.000 1.413 92 I CB -0.077 38.044 38.000 0.203 0.000 1.073 92 I HN 0.598 nan 8.210 nan 0.000 0.424 93 S N -0.600 115.356 115.700 0.428 0.000 2.507 93 S HA -0.128 4.341 4.470 -0.000 0.000 0.235 93 S C 1.343 176.000 174.600 0.095 0.000 0.988 93 S CA 1.022 59.335 58.200 0.188 0.000 0.944 93 S CB -0.394 62.891 63.200 0.142 0.000 0.762 93 S HN 0.525 nan 8.310 nan 0.000 0.526 94 D N 0.916 121.403 120.400 0.146 0.000 2.349 94 D HA 0.264 4.904 4.640 -0.000 0.000 0.214 94 D C 0.671 177.013 176.300 0.070 0.000 1.063 94 D CA 0.373 54.425 54.000 0.086 0.000 0.847 94 D CB 0.686 41.545 40.800 0.099 0.000 0.933 94 D HN 0.551 nan 8.370 nan 0.000 0.513 95 V N 1.227 121.185 119.914 0.074 0.000 2.488 95 V HA 0.512 4.631 4.120 -0.000 0.000 0.277 95 V C 0.489 176.622 176.094 0.065 0.000 1.046 95 V CA -0.276 62.074 62.300 0.083 0.000 0.986 95 V CB 0.245 32.154 31.823 0.143 0.000 0.989 95 V HN 0.043 nan 8.190 nan 0.000 0.475 96 E N 3.934 124.181 120.200 0.078 0.000 2.113 96 E HA 0.783 5.133 4.350 -0.000 0.000 0.273 96 E C 0.258 176.929 176.600 0.119 0.000 0.924 96 E CA 0.010 56.449 56.400 0.065 0.000 0.764 96 E CB 1.204 30.929 29.700 0.042 0.000 1.104 96 E HN 2.701 nan 8.360 nan 0.000 0.406 97 G N 0.809 109.697 108.800 0.146 0.000 2.351 97 G HA2 0.095 4.055 3.960 -0.000 0.000 0.353 97 G HA3 0.095 4.055 3.960 -0.000 0.000 0.353 97 G C 0.432 175.510 174.900 0.297 0.000 1.358 97 G CA 0.146 45.354 45.100 0.180 0.000 0.995 97 G HN 0.824 nan 8.290 nan 0.000 0.611 98 E N -1.268 119.023 120.200 0.152 0.000 2.347 98 E HA 0.052 4.401 4.350 -0.000 0.000 0.196 98 E C -0.043 176.494 176.600 -0.106 0.000 1.008 98 E CA 0.554 57.006 56.400 0.087 0.000 0.852 98 E CB 0.096 29.692 29.700 -0.172 0.000 0.783 98 E HN 0.404 nan 8.360 nan 0.000 0.505 99 Y N 1.449 121.746 120.300 -0.005 0.000 2.320 99 Y HA 0.240 4.790 4.550 -0.001 0.000 0.334 99 Y C 0.286 175.868 175.900 -0.530 0.000 1.055 99 Y CA -1.276 56.681 58.100 -0.239 0.000 1.143 99 Y CB 1.373 39.746 38.460 -0.145 0.000 1.193 99 Y HN -0.217 nan 8.280 nan 0.000 0.477 100 V N 5.825 125.340 119.914 -0.666 0.000 2.740 100 V HA 0.142 4.261 4.120 -0.000 0.000 0.303 100 V C -2.121 173.797 176.094 -0.294 0.000 1.054 100 V CA -1.602 60.218 62.300 -0.801 0.000 1.106 100 V CB 0.310 31.736 31.823 -0.662 0.000 0.957 100 V HN 0.609 nan 8.190 nan 0.000 0.486 101 P HA 0.518 nan 4.420 nan 0.000 0.281 101 P C -1.001 176.244 177.300 -0.091 0.000 1.249 101 P CA -0.328 62.614 63.100 -0.264 0.000 0.810 101 P CB 1.181 32.549 31.700 -0.553 0.000 1.008 102 V N 1.520 121.435 119.914 0.002 0.000 2.841 102 V HA 0.189 4.309 4.120 -0.000 0.000 0.310 102 V C -0.396 175.717 176.094 0.031 0.000 1.090 102 V CA -0.894 61.411 62.300 0.009 0.000 0.930 102 V CB 2.000 33.759 31.823 -0.106 0.000 1.014 102 V HN 0.455 nan 8.190 nan 0.000 0.425 103 E N 2.514 122.731 120.200 0.029 0.000 2.820 103 E HA 0.320 4.670 4.350 -0.000 0.000 0.251 103 E C 1.097 177.709 176.600 0.021 0.000 0.944 103 E CA 1.666 58.083 56.400 0.028 0.000 0.955 103 E CB -0.134 29.575 29.700 0.015 0.000 0.904 103 E HN 1.109 nan 8.360 nan 0.000 0.513 104 G N 3.009 111.830 108.800 0.034 0.000 2.232 104 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 104 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 104 G C -0.282 174.650 174.900 0.054 0.000 0.996 104 G CA -0.222 44.900 45.100 0.037 0.000 0.626 104 G HN 0.556 nan 8.290 nan 0.000 0.509 105 D N 2.115 122.552 120.400 0.062 0.000 2.450 105 D HA 0.336 4.976 4.640 -0.000 0.000 0.247 105 D C 0.769 177.096 176.300 0.045 0.000 1.162 105 D CA 0.459 54.492 54.000 0.054 0.000 0.879 105 D CB 0.590 41.412 40.800 0.037 0.000 1.163 105 D HN 0.498 nan 8.370 nan 0.000 0.472 106 E N 0.689 120.922 120.200 0.056 0.000 2.360 106 E HA 0.307 4.657 4.350 -0.000 0.000 0.269 106 E C -0.160 176.467 176.600 0.045 0.000 1.022 106 E CA -0.375 56.063 56.400 0.063 0.000 0.887 106 E CB 1.220 30.971 29.700 0.085 0.000 0.990 106 E HN 0.287 nan 8.360 nan 0.000 0.426 107 V N -0.382 119.580 119.914 0.080 0.000 3.087 107 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 107 V C -0.333 175.878 176.094 0.195 0.000 1.187 107 V CA -0.960 61.404 62.300 0.107 0.000 0.999 107 V CB 1.772 33.653 31.823 0.097 0.000 1.049 107 V HN 0.752 nan 8.190 nan 0.000 0.431 108 T N 1.076 115.736 114.554 0.177 0.000 2.918 108 T HA 0.936 5.286 4.350 -0.000 0.000 0.286 108 T C -0.838 174.037 174.700 0.291 0.000 1.026 108 T CA -0.392 61.818 62.100 0.183 0.000 1.031 108 T CB 1.764 70.654 68.868 0.037 0.000 1.046 108 T HN 2.070 nan 8.240 nan 0.000 0.479 109 Y N -1.659 118.683 120.300 0.071 0.000 2.677 109 Y HA 0.717 5.267 4.550 -0.000 0.000 0.334 109 Y C -1.395 174.571 175.900 0.109 0.000 1.196 109 Y CA -1.527 56.622 58.100 0.082 0.000 1.059 109 Y CB 1.007 39.524 38.460 0.095 0.000 1.315 109 Y HN 0.666 nan 8.280 nan 0.000 0.455 110 K N 2.069 122.559 120.400 0.151 0.000 2.156 110 K HA 0.631 4.951 4.320 -0.000 0.000 0.250 110 K C -1.024 175.742 176.600 0.278 0.000 0.955 110 K CA -0.933 55.416 56.287 0.104 0.000 0.855 110 K CB 2.419 34.941 32.500 0.036 0.000 1.101 110 K HN 0.793 nan 8.250 nan 0.000 0.434 111 M N 0.656 120.427 119.600 0.284 0.000 2.654 111 M HA 0.389 4.869 4.480 -0.000 0.000 0.310 111 M C -0.777 175.612 176.300 0.148 0.000 1.211 111 M CA -0.803 54.655 55.300 0.263 0.000 0.947 111 M CB 1.887 34.649 32.600 0.269 0.000 1.647 111 M HN 0.677 nan 8.290 nan 0.000 0.481 112 C N 1.892 121.256 119.300 0.107 0.000 2.968 112 C HA 0.431 4.891 4.460 -0.000 0.000 0.389 112 C C -0.089 174.929 174.990 0.047 0.000 1.068 112 C CA -0.782 58.274 59.018 0.063 0.000 1.272 112 C CB 0.036 27.803 27.740 0.046 0.000 1.711 112 C HN 0.991 nan 8.230 nan 0.000 0.501 113 S N 5.748 121.472 115.700 0.041 0.000 2.568 113 S HA 0.560 5.029 4.470 -0.000 0.000 0.282 113 S C 0.168 174.781 174.600 0.021 0.000 1.338 113 S CA -0.271 57.948 58.200 0.031 0.000 1.045 113 S CB 0.555 63.773 63.200 0.030 0.000 0.873 113 S HN 0.746 nan 8.310 nan 0.000 0.516 118 N N 0.507 119.214 118.700 0.012 0.000 2.429 118 N HA 0.045 4.785 4.740 -0.000 0.000 0.220 118 N C -0.802 174.718 175.510 0.016 0.000 1.024 118 N CA -0.092 52.966 53.050 0.014 0.000 1.105 118 N CB 0.164 38.660 38.487 0.014 0.000 1.376 118 N HN 0.197 nan 8.380 nan 0.000 0.565 119 E N 0.138 120.348 120.200 0.018 0.000 2.670 119 E HA 0.322 4.672 4.350 -0.000 0.000 0.349 119 E C -1.729 174.887 176.600 0.025 0.000 0.918 119 E CA -0.306 56.107 56.400 0.021 0.000 0.774 119 E CB 1.736 31.449 29.700 0.022 0.000 1.409 119 E HN 0.158 nan 8.360 nan 0.000 0.397 120 K N 1.881 122.297 120.400 0.027 0.000 2.258 120 K HA 0.587 4.907 4.320 -0.000 0.000 0.236 120 K C -0.634 175.986 176.600 0.034 0.000 1.008 120 K CA -0.891 55.418 56.287 0.036 0.000 0.869 120 K CB 1.338 33.863 32.500 0.041 0.000 1.171 120 K HN 0.298 nan 8.250 nan 0.000 0.447 121 L N 2.005 123.253 121.223 0.041 0.000 2.317 121 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 121 L C -0.399 176.488 176.870 0.029 0.000 1.024 121 L CA -0.567 54.297 54.840 0.040 0.000 0.810 121 L CB 1.602 43.688 42.059 0.045 0.000 1.240 121 L HN 0.672 nan 8.230 nan 0.000 0.427 122 Q N 1.460 121.280 119.800 0.033 0.000 2.377 122 Q HA 0.701 5.040 4.340 -0.000 0.000 0.271 122 Q C -0.996 175.040 176.000 0.060 0.000 1.077 122 Q CA -0.619 55.196 55.803 0.019 0.000 0.820 122 Q CB 2.633 31.378 28.738 0.011 0.000 1.347 122 Q HN 0.783 nan 8.270 nan 0.000 0.444 123 A N 2.323 125.164 122.820 0.035 0.000 2.309 123 A HA 0.657 4.976 4.320 -0.000 0.000 0.298 123 A C -0.595 177.055 177.584 0.110 0.000 1.165 123 A CA -0.369 51.725 52.037 0.095 0.000 0.821 123 A CB 0.535 19.476 19.000 -0.097 0.000 1.102 123 A HN 0.651 nan 8.150 nan 0.000 0.500 124 V N -0.597 119.416 119.914 0.165 0.000 3.130 124 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 124 V C -0.186 175.978 176.094 0.117 0.000 1.158 124 V CA -0.833 61.533 62.300 0.109 0.000 1.029 124 V CB 1.075 32.938 31.823 0.067 0.000 1.057 124 V HN 1.041 nan 8.190 nan 0.000 0.436 125 E N -0.270 119.974 120.200 0.073 0.000 2.240 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 125 E C -0.609 176.044 176.600 0.089 0.000 1.385 125 E CA 0.555 56.990 56.400 0.059 0.000 0.686 125 E CB -0.729 28.992 29.700 0.035 0.000 1.125 125 E HN 0.692 nan 8.360 nan 0.000 0.359 126 V N 1.857 121.828 119.914 0.094 0.000 2.350 126 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 126 V C 0.375 176.520 176.094 0.086 0.000 1.028 126 V CA -0.601 61.769 62.300 0.117 0.000 0.860 126 V CB 1.705 33.585 31.823 0.095 0.000 0.990 126 V HN 0.124 nan 8.190 nan 0.000 0.453 127 V N 6.715 126.681 119.914 0.087 0.000 2.417 127 V HA 0.445 4.564 4.120 -0.000 0.000 0.291 127 V C 0.134 176.253 176.094 0.042 0.000 1.024 127 V CA -0.557 61.777 62.300 0.057 0.000 0.861 127 V CB 1.869 33.713 31.823 0.035 0.000 0.985 127 V HN 0.670 nan 8.190 nan 0.000 0.436 128 I N 4.958 125.544 120.570 0.026 0.000 2.436 128 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 128 I C 1.494 177.588 176.117 -0.039 0.000 1.083 128 I CA 0.281 61.576 61.300 -0.008 0.000 1.372 128 I CB 1.272 39.254 38.000 -0.030 0.000 1.408 128 I HN 0.863 nan 8.210 nan 0.000 0.516 129 T N 1.685 116.198 114.554 -0.069 0.000 3.046 129 T HA 0.130 4.480 4.350 -0.000 0.000 0.242 129 T C 0.551 175.074 174.700 -0.295 0.000 1.018 129 T CA 0.326 62.321 62.100 -0.175 0.000 1.131 129 T CB -0.024 68.736 68.868 -0.181 0.000 0.904 129 T HN 0.520 nan 8.240 nan 0.000 0.459 130 H N -0.115 118.926 119.070 -0.048 0.000 2.600 130 H HA 0.578 5.134 4.556 -0.000 0.000 0.357 130 H C -0.837 174.418 175.328 -0.120 0.000 1.106 130 H CA -1.065 54.937 56.048 -0.076 0.000 1.193 130 H CB 1.755 31.492 29.762 -0.042 0.000 1.594 130 H HN 0.061 nan 8.280 nan 0.000 0.526 131 L N 1.955 123.142 121.223 -0.060 0.000 2.417 131 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 131 L C 0.490 177.375 176.870 0.026 0.000 1.158 131 L CA -0.754 53.935 54.840 -0.253 0.000 0.819 131 L CB 0.714 42.345 42.059 -0.714 0.000 1.112 131 L HN 0.690 nan 8.230 nan 0.000 0.458 132 A N 4.200 127.180 122.820 0.266 0.000 2.484 132 A HA 0.258 4.578 4.320 -0.000 0.000 0.268 132 A C -1.604 176.058 177.584 0.130 0.000 1.114 132 A CA -1.048 51.096 52.037 0.178 0.000 0.780 132 A CB -0.083 18.983 19.000 0.110 0.000 1.061 132 A HN 0.590 nan 8.150 nan 0.000 0.505 133 P HA -0.152 nan 4.420 nan 0.000 0.215 133 P C 1.812 179.110 177.300 -0.004 0.000 1.157 133 P CA 1.887 64.992 63.100 0.009 0.000 0.868 133 P CB 0.138 31.830 31.700 -0.014 0.000 0.788 134 G N -0.802 107.988 108.800 -0.017 0.000 2.480 134 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 134 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 134 G C 0.601 175.467 174.900 -0.056 0.000 1.200 134 G CA 1.124 46.205 45.100 -0.032 0.000 0.782 134 G HN 0.261 nan 8.290 nan 0.000 0.554 135 T N 0.374 114.868 114.554 -0.101 0.000 2.701 135 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 135 T C 0.095 174.668 174.700 -0.212 0.000 1.030 135 T CA -0.204 61.789 62.100 -0.179 0.000 1.010 135 T CB 1.162 69.862 68.868 -0.280 0.000 1.007 135 T HN 0.001 nan 8.240 nan 0.000 0.532 136 K N 1.112 121.382 120.400 -0.217 0.000 2.185 136 K HA 0.254 4.574 4.320 -0.000 0.000 0.269 136 K C -0.727 175.719 176.600 -0.257 0.000 0.987 136 K CA -0.578 55.617 56.287 -0.154 0.000 0.865 136 K CB 0.466 32.923 32.500 -0.072 0.000 1.090 136 K HN 0.615 nan 8.250 nan 0.000 0.450 137 H N 2.802 121.847 119.070 -0.041 0.000 2.467 137 H HA 0.260 4.816 4.556 -0.000 0.000 0.326 137 H C -0.017 175.357 175.328 0.076 0.000 1.094 137 H CA -0.361 55.667 56.048 -0.035 0.000 1.253 137 H CB 1.378 31.024 29.762 -0.193 0.000 1.439 137 H HN 0.518 nan 8.280 nan 0.000 0.479 138 E N 1.632 121.923 120.200 0.152 0.000 2.254 138 E HA 0.233 4.582 4.350 -0.000 0.000 0.261 138 E C 0.346 176.971 176.600 0.041 0.000 1.051 138 E CA -0.759 55.684 56.400 0.071 0.000 0.902 138 E CB 1.494 31.172 29.700 -0.036 0.000 1.168 138 E HN 0.612 nan 8.360 nan 0.000 0.423 139 T N -3.194 111.309 114.554 -0.085 0.000 2.923 139 T HA 0.217 4.567 4.350 -0.000 0.000 0.281 139 T C 0.602 175.188 174.700 -0.190 0.000 0.995 139 T CA -0.729 61.242 62.100 -0.216 0.000 0.985 139 T CB 0.550 69.316 68.868 -0.169 0.000 1.114 139 T HN 0.586 nan 8.240 nan 0.000 0.548 140 W N 1.273 122.561 121.300 -0.019 0.000 2.402 140 W HA 0.052 4.712 4.660 -0.000 0.000 0.286 140 W C 1.994 178.521 176.519 0.013 0.000 1.221 140 W CA 0.654 58.008 57.345 0.014 0.000 1.257 140 W CB -0.324 29.142 29.460 0.010 0.000 1.120 140 W HN 0.859 nan 8.180 nan 0.000 0.551 141 S N 0.000 115.811 115.700 0.185 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.270 58.200 0.116 0.000 1.107 141 S CB 0.000 63.241 63.200 0.069 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517