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 3mqr_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAW 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.734 174.700 0.056 0.000 1.109 63 T CA 0.000 62.156 62.100 0.094 0.000 1.349 63 T CB 0.000 68.982 68.868 0.190 0.000 0.612 64 S N -1.074 114.592 115.700 -0.057 0.000 2.507 64 S HA -0.043 4.430 4.470 0.005 0.000 0.235 64 S C 1.058 175.518 174.600 -0.233 0.000 0.988 64 S CA 0.584 58.676 58.200 -0.180 0.000 0.944 64 S CB -0.904 62.046 63.200 -0.417 0.000 0.762 64 S HN 0.709 nan 8.310 nan 0.000 0.526 65 W N 3.487 124.806 121.300 0.031 0.000 3.180 65 W HA 0.266 4.928 4.660 0.004 0.000 0.254 65 W C 1.039 177.579 176.519 0.035 0.000 1.318 65 W CA -0.937 56.427 57.345 0.032 0.000 1.608 65 W CB -0.063 29.404 29.460 0.012 0.000 1.124 65 W HN 0.266 nan 8.180 nan 0.000 0.694 66 R N 1.026 121.637 120.500 0.186 0.000 2.619 66 R HA -0.056 4.287 4.340 0.005 0.000 0.268 66 R C 1.104 177.462 176.300 0.096 0.000 0.990 66 R CA 1.086 57.261 56.100 0.126 0.000 1.092 66 R CB 0.168 30.521 30.300 0.087 0.000 0.935 66 R HN 0.094 nan 8.270 nan 0.000 0.415 67 S N 0.423 116.168 115.700 0.075 0.000 2.527 67 S HA -0.056 4.418 4.470 0.005 0.000 0.222 67 S C 0.138 174.714 174.600 -0.039 0.000 0.985 67 S CA 0.344 58.566 58.200 0.038 0.000 0.921 67 S CB -0.322 62.906 63.200 0.046 0.000 0.772 67 S HN 0.830 nan 8.310 nan 0.000 0.529 68 E N -0.621 119.564 120.200 -0.024 0.000 2.423 68 E HA 0.769 5.122 4.350 0.005 0.000 0.280 68 E C -1.274 175.343 176.600 0.029 0.000 1.030 68 E CA -1.362 54.992 56.400 -0.077 0.000 0.812 68 E CB 1.385 31.057 29.700 -0.046 0.000 1.313 68 E HN 0.279 nan 8.360 nan 0.000 0.456 69 A N 0.767 123.622 122.820 0.058 0.000 2.597 69 A HA 0.655 4.978 4.320 0.005 0.000 0.292 69 A C -1.312 176.477 177.584 0.341 0.000 1.057 69 A CA -0.696 51.452 52.037 0.185 0.000 0.674 69 A CB 2.042 21.102 19.000 0.100 0.000 1.278 69 A HN 0.457 nan 8.150 nan 0.000 0.416 70 T N 1.810 116.576 114.554 0.354 0.000 2.812 70 T HA 0.703 5.056 4.350 0.005 0.000 0.282 70 T C -0.924 173.990 174.700 0.357 0.000 0.990 70 T CA -0.057 62.250 62.100 0.345 0.000 0.960 70 T CB 0.309 69.301 68.868 0.207 0.000 0.948 70 T HN 1.166 nan 8.240 nan 0.000 0.438 71 F N 0.562 120.592 119.950 0.132 0.000 2.613 71 F HA 0.810 5.339 4.527 0.005 0.000 0.314 71 F C -0.746 175.153 175.800 0.166 0.000 1.075 71 F CA -1.279 56.796 58.000 0.126 0.000 0.945 71 F CB 1.448 40.509 39.000 0.101 0.000 1.310 71 F HN 0.350 nan 8.300 nan 0.000 0.467 72 Q N 1.515 121.462 119.800 0.246 0.000 2.433 72 Q HA 0.640 4.983 4.340 0.005 0.000 0.279 72 Q C -2.117 174.094 176.000 0.352 0.000 1.105 72 Q CA -0.943 54.967 55.803 0.179 0.000 0.815 72 Q CB 3.404 32.220 28.738 0.131 0.000 1.403 72 Q HN 0.723 nan 8.270 nan 0.000 0.435 73 F N 0.350 120.379 119.950 0.132 0.000 2.573 73 F HA 0.380 4.910 4.527 0.005 0.000 0.316 73 F C -1.281 174.615 175.800 0.159 0.000 1.148 73 F CA -0.359 57.729 58.000 0.147 0.000 0.940 73 F CB 1.962 41.046 39.000 0.140 0.000 1.214 73 F HN 0.347 nan 8.300 nan 0.000 0.448 74 T N 5.923 120.230 114.554 -0.412 0.000 2.749 74 T HA 0.498 4.851 4.350 0.005 0.000 0.287 74 T C -0.655 173.669 174.700 -0.626 0.000 0.970 74 T CA -0.456 61.429 62.100 -0.357 0.000 0.980 74 T CB 1.200 69.959 68.868 -0.183 0.000 0.924 74 T HN 0.350 nan 8.240 nan 0.000 0.456 75 V N 4.736 124.460 119.914 -0.317 0.000 2.406 75 V HA 0.260 4.383 4.120 0.005 0.000 0.272 75 V C 0.556 176.661 176.094 0.019 0.000 1.043 75 V CA -0.559 61.648 62.300 -0.155 0.000 0.915 75 V CB 0.864 32.820 31.823 0.222 0.000 0.988 75 V HN 0.835 nan 8.190 nan 0.000 0.466 76 E N 3.568 123.766 120.200 -0.003 0.000 2.280 76 E HA 0.532 4.886 4.350 0.005 0.000 0.264 76 E C 0.042 176.703 176.600 0.102 0.000 1.064 76 E CA -0.852 55.572 56.400 0.040 0.000 0.900 76 E CB 0.684 30.387 29.700 0.005 0.000 1.123 76 E HN 0.452 nan 8.360 nan 0.000 0.418 77 R N 0.509 121.068 120.500 0.099 0.000 3.405 77 R HA -0.262 4.081 4.340 0.005 0.000 0.258 77 R C 0.638 177.034 176.300 0.159 0.000 1.030 77 R CA 0.097 56.263 56.100 0.109 0.000 0.691 77 R CB -1.834 28.510 30.300 0.074 0.000 1.093 77 R HN 0.566 nan 8.270 nan 0.000 0.448 78 F N 1.410 121.396 119.950 0.060 0.000 2.091 78 F HA -0.297 4.233 4.527 0.006 0.000 0.299 78 F C 2.568 178.498 175.800 0.216 0.000 1.103 78 F CA 2.270 60.327 58.000 0.095 0.000 1.228 78 F CB -0.223 38.771 39.000 -0.010 0.000 0.984 78 F HN 0.296 nan 8.300 nan 0.000 0.477 79 S N -0.030 115.852 115.700 0.304 0.000 2.440 79 S HA -0.224 4.250 4.470 0.005 0.000 0.238 79 S C 1.792 176.557 174.600 0.275 0.000 1.010 79 S CA 1.272 59.679 58.200 0.345 0.000 0.972 79 S CB -0.658 62.695 63.200 0.256 0.000 0.774 79 S HN 0.546 nan 8.310 nan 0.000 0.501 80 R N -0.014 120.578 120.500 0.153 0.000 2.334 80 R HA 0.411 4.755 4.340 0.005 0.000 0.216 80 R C -0.206 176.113 176.300 0.032 0.000 0.905 80 R CA -0.394 55.755 56.100 0.082 0.000 1.064 80 R CB -0.142 30.198 30.300 0.067 0.000 1.046 80 R HN 0.299 nan 8.270 nan 0.000 0.508 81 L N 1.581 122.813 121.223 0.015 0.000 2.601 81 L HA -0.084 4.259 4.340 0.005 0.000 0.277 81 L C 0.774 177.600 176.870 -0.073 0.000 1.219 81 L CA 0.973 55.791 54.840 -0.036 0.000 0.915 81 L CB 0.816 42.818 42.059 -0.095 0.000 1.160 81 L HN 0.167 nan 8.230 nan 0.000 0.494 82 S N 1.685 117.362 115.700 -0.038 0.000 2.817 82 S HA 0.424 4.897 4.470 0.005 0.000 0.262 82 S C 0.106 174.699 174.600 -0.011 0.000 1.051 82 S CA -0.620 57.559 58.200 -0.035 0.000 1.185 82 S CB 0.289 63.474 63.200 -0.024 0.000 1.152 82 S HN 0.626 nan 8.310 nan 0.000 0.653 83 E N 1.826 122.026 120.200 0.000 0.000 2.446 83 E HA 0.454 4.807 4.350 0.005 0.000 0.276 83 E C -1.002 175.612 176.600 0.024 0.000 0.969 83 E CA -0.558 55.848 56.400 0.010 0.000 0.800 83 E CB 1.752 31.458 29.700 0.009 0.000 1.341 83 E HN 0.296 nan 8.360 nan 0.000 0.460 84 S N -0.311 115.403 115.700 0.023 0.000 2.564 84 S HA 0.422 4.895 4.470 0.005 0.000 0.278 84 S C 0.434 175.058 174.600 0.040 0.000 1.333 84 S CA -0.711 57.509 58.200 0.033 0.000 1.048 84 S CB 0.477 63.684 63.200 0.012 0.000 0.900 84 S HN 0.417 nan 8.310 nan 0.000 0.505 85 V N 0.879 120.829 119.914 0.061 0.000 2.680 85 V HA 0.835 4.958 4.120 0.005 0.000 0.309 85 V C -0.784 175.335 176.094 0.042 0.000 1.052 85 V CA -1.074 61.282 62.300 0.094 0.000 0.908 85 V CB 1.294 33.235 31.823 0.196 0.000 1.001 85 V HN 0.830 nan 8.190 nan 0.000 0.431 86 L N 4.010 125.206 121.223 -0.045 0.000 2.346 86 L HA 0.805 5.149 4.340 0.005 0.000 0.274 86 L C 0.567 177.100 176.870 -0.561 0.000 1.007 86 L CA 0.304 55.020 54.840 -0.206 0.000 0.818 86 L CB 2.258 44.243 42.059 -0.123 0.000 1.284 86 L HN 1.165 nan 8.230 nan 0.000 0.424 87 S N 3.747 118.919 115.700 -0.879 0.000 2.645 87 S HA 0.703 5.176 4.470 0.005 0.000 0.266 87 S C -2.537 171.782 174.600 -0.468 0.000 1.258 87 S CA -1.056 56.378 58.200 -1.278 0.000 0.990 87 S CB 0.850 63.470 63.200 -0.966 0.000 0.967 87 S HN 0.465 nan 8.310 nan 0.000 0.556 88 P HA 0.334 nan 4.420 nan 0.000 0.273 88 P C -2.438 174.736 177.300 -0.209 0.000 1.250 88 P CA -1.334 61.677 63.100 -0.147 0.000 0.793 88 P CB -0.157 31.522 31.700 -0.034 0.000 1.011 89 P HA 0.080 nan 4.420 nan 0.000 0.278 89 P C -0.965 175.967 177.300 -0.613 0.000 1.238 89 P CA -0.065 62.730 63.100 -0.509 0.000 0.794 89 P CB 0.685 31.976 31.700 -0.683 0.000 0.955 90 C N 5.257 124.078 119.300 -0.798 0.000 2.319 90 C HA 0.587 5.050 4.460 0.005 0.000 0.323 90 C C -0.482 174.174 174.990 -0.558 0.000 1.277 90 C CA -0.744 57.848 59.018 -0.710 0.000 1.517 90 C CB -1.471 25.473 27.740 -1.327 0.000 2.206 90 C HN 0.414 nan 8.230 nan 0.000 0.486 91 F N 5.210 125.064 119.950 -0.160 0.000 2.420 91 F HA 0.582 5.112 4.527 0.005 0.000 0.352 91 F C 0.406 176.174 175.800 -0.054 0.000 1.108 91 F CA -0.114 57.834 58.000 -0.087 0.000 1.162 91 F CB 1.204 40.105 39.000 -0.165 0.000 1.118 91 F HN 0.305 nan 8.300 nan 0.000 0.510 92 V N 4.377 124.415 119.914 0.206 0.000 2.668 92 V HA 0.447 4.570 4.120 0.005 0.000 0.304 92 V C -0.061 176.167 176.094 0.223 0.000 1.071 92 V CA -1.302 61.052 62.300 0.089 0.000 0.894 92 V CB 1.835 33.506 31.823 -0.254 0.000 1.008 92 V HN 0.704 nan 8.190 nan 0.000 0.425 93 R N 3.489 124.062 120.500 0.123 0.000 3.758 93 R HA -0.218 4.125 4.340 0.005 0.000 0.299 93 R C 0.820 177.096 176.300 -0.040 0.000 1.182 93 R CA 1.026 57.216 56.100 0.150 0.000 0.809 93 R CB -2.147 28.285 30.300 0.220 0.000 1.249 93 R HN 1.145 nan 8.270 nan 0.000 0.497 94 N N -0.888 117.654 118.700 -0.264 0.000 2.741 94 N HA -0.235 4.509 4.740 0.005 0.000 0.251 94 N C -0.716 174.690 175.510 -0.174 0.000 1.112 94 N CA 1.070 53.809 53.050 -0.517 0.000 0.750 94 N CB -0.339 37.337 38.487 -1.352 0.000 1.119 94 N HN 0.359 nan 8.380 nan 0.000 0.561 95 L N 0.630 121.835 121.223 -0.030 0.000 2.333 95 L HA 0.613 4.956 4.340 0.005 0.000 0.269 95 L C -2.211 174.461 176.870 -0.330 0.000 1.010 95 L CA -1.779 52.931 54.840 -0.218 0.000 0.818 95 L CB 1.862 43.668 42.059 -0.421 0.000 1.306 95 L HN -0.100 nan 8.230 nan 0.000 0.430 96 P HA 0.136 nan 4.420 nan 0.000 0.292 96 P C -1.667 175.176 177.300 -0.762 0.000 1.326 96 P CA -0.350 62.248 63.100 -0.836 0.000 0.787 96 P CB 0.346 31.631 31.700 -0.692 0.000 0.903 97 W N 4.021 124.975 121.300 -0.576 0.000 2.551 97 W HA 0.521 5.186 4.660 0.008 0.000 0.330 97 W C 0.396 176.713 176.519 -0.336 0.000 1.063 97 W CA -0.308 56.812 57.345 -0.375 0.000 1.222 97 W CB 1.952 31.233 29.460 -0.299 0.000 1.349 97 W HN 0.163 nan 8.180 nan 0.000 0.536 98 K N 2.536 123.016 120.400 0.134 0.000 2.477 98 K HA 0.582 4.905 4.320 0.005 0.000 0.255 98 K C -1.095 175.701 176.600 0.326 0.000 0.952 98 K CA -1.060 55.319 56.287 0.153 0.000 0.826 98 K CB 2.619 35.091 32.500 -0.048 0.000 1.331 98 K HN 0.324 nan 8.250 nan 0.000 0.437 99 I N 2.476 123.225 120.570 0.298 0.000 2.365 99 I HA 0.284 4.457 4.170 0.005 0.000 0.291 99 I C -0.264 175.912 176.117 0.099 0.000 1.004 99 I CA -0.333 61.122 61.300 0.258 0.000 1.311 99 I CB 1.042 39.175 38.000 0.222 0.000 1.401 99 I HN 0.427 nan 8.210 nan 0.000 0.491 100 M N 7.584 127.307 119.600 0.206 0.000 2.190 100 M HA 0.545 5.028 4.480 0.005 0.000 0.312 100 M C -1.866 174.534 176.300 0.166 0.000 0.990 100 M CA -0.573 54.817 55.300 0.149 0.000 0.927 100 M CB 1.522 34.236 32.600 0.190 0.000 1.571 100 M HN 0.280 nan 8.290 nan 0.000 0.427 101 V N 6.812 126.735 119.914 0.015 0.000 2.604 101 V HA 0.684 4.807 4.120 0.005 0.000 0.305 101 V C -0.433 175.708 176.094 0.078 0.000 1.043 101 V CA -0.640 61.618 62.300 -0.070 0.000 0.888 101 V CB 1.909 33.448 31.823 -0.473 0.000 0.995 101 V HN 1.024 nan 8.190 nan 0.000 0.429 102 M N 4.490 124.194 119.600 0.173 0.000 2.413 102 M HA 0.691 5.174 4.480 0.005 0.000 0.287 102 M C -3.244 173.169 176.300 0.190 0.000 1.186 102 M CA -1.686 53.708 55.300 0.157 0.000 0.927 102 M CB 2.933 35.619 32.600 0.143 0.000 1.715 102 M HN 0.312 nan 8.290 nan 0.000 0.478 103 P HA 0.378 nan 4.420 nan 0.000 0.275 103 P C -1.318 175.985 177.300 0.006 0.000 1.227 103 P CA -0.167 62.897 63.100 -0.060 0.000 0.781 103 P CB 0.915 32.387 31.700 -0.380 0.000 0.906 104 R N 1.874 122.321 120.500 -0.087 0.000 2.867 104 R HA 0.688 5.031 4.340 0.005 0.000 0.268 104 R C -0.361 175.819 176.300 -0.200 0.000 1.014 104 R CA -0.626 55.508 56.100 0.056 0.000 0.946 104 R CB 1.038 31.430 30.300 0.154 0.000 1.208 104 R HN 0.409 nan 8.270 nan 0.000 0.477 113 K N -0.109 119.938 120.400 -0.587 0.000 11.238 113 K HA -0.321 4.002 4.320 0.005 0.000 0.527 113 K C -0.431 176.140 176.600 -0.048 0.000 0.396 113 K CA 2.456 58.561 56.287 -0.303 0.000 1.912 113 K CB -1.483 30.739 32.500 -0.465 0.000 0.792 113 K HN 0.900 nan 8.250 nan 0.000 1.257 114 S N -1.450 114.217 115.700 -0.055 0.000 2.618 114 S HA 0.683 5.156 4.470 0.005 0.000 0.277 114 S C -0.720 174.091 174.600 0.352 0.000 1.138 114 S CA -0.598 57.710 58.200 0.180 0.000 0.844 114 S CB 2.327 65.598 63.200 0.118 0.000 1.127 114 S HN 0.328 nan 8.310 nan 0.000 0.474 115 V N 1.629 121.810 119.914 0.446 0.000 2.432 115 V HA 0.665 4.789 4.120 0.005 0.000 0.275 115 V C 1.034 177.385 176.094 0.429 0.000 1.043 115 V CA -0.039 62.578 62.300 0.528 0.000 0.925 115 V CB 0.870 32.997 31.823 0.507 0.000 0.985 115 V HN 1.113 nan 8.190 nan 0.000 0.466 116 G N 4.036 113.070 108.800 0.391 0.000 2.356 116 G HA2 0.561 4.524 3.960 0.005 0.000 0.298 116 G HA3 0.561 4.524 3.960 0.005 0.000 0.298 116 G C -1.180 173.946 174.900 0.375 0.000 1.145 116 G CA -0.126 45.214 45.100 0.400 0.000 0.850 116 G HN 0.442 nan 8.290 nan 0.000 0.487 117 F N 3.088 122.992 119.950 -0.076 0.000 2.579 117 F HA 0.712 5.243 4.527 0.006 0.000 0.325 117 F C -1.903 173.694 175.800 -0.339 0.000 1.162 117 F CA -2.495 55.418 58.000 -0.144 0.000 0.946 117 F CB 1.210 39.978 39.000 -0.387 0.000 1.211 117 F HN 0.331 nan 8.300 nan 0.000 0.447 118 F N 5.398 125.595 119.950 0.411 0.000 2.603 118 F HA 0.615 5.146 4.527 0.006 0.000 0.317 118 F C -1.040 174.915 175.800 0.259 0.000 1.066 118 F CA -1.252 56.871 58.000 0.205 0.000 0.941 118 F CB 1.766 40.852 39.000 0.144 0.000 1.291 118 F HN 0.263 nan 8.300 nan 0.000 0.472 119 L N 2.260 123.762 121.223 0.466 0.000 2.296 119 L HA 0.514 4.857 4.340 0.005 0.000 0.286 119 L C -0.692 176.515 176.870 0.562 0.000 1.023 119 L CA -0.233 54.896 54.840 0.482 0.000 0.812 119 L CB 1.359 43.703 42.059 0.476 0.000 1.223 119 L HN 0.710 nan 8.230 nan 0.000 0.421 120 Q N 4.351 124.389 119.800 0.396 0.000 2.309 120 Q HA 0.538 4.881 4.340 0.005 0.000 0.264 120 Q C -1.718 174.283 176.000 0.002 0.000 1.008 120 Q CA -0.677 55.285 55.803 0.265 0.000 0.853 120 Q CB 1.907 30.729 28.738 0.140 0.000 1.314 120 Q HN 0.854 nan 8.270 nan 0.000 0.448 121 C N 4.636 123.846 119.300 -0.150 0.000 2.431 121 C HA 0.414 4.877 4.460 0.005 0.000 0.321 121 C C 0.297 174.929 174.990 -0.597 0.000 1.202 121 C CA -0.201 58.361 59.018 -0.761 0.000 1.398 121 C CB -0.169 26.726 27.740 -1.410 0.000 2.047 121 C HN 1.181 nan 8.230 nan 0.000 0.465 122 N N 2.700 120.906 118.700 -0.823 0.000 2.716 122 N HA -0.249 4.494 4.740 0.005 0.000 0.250 122 N C 1.063 176.284 175.510 -0.481 0.000 1.033 122 N CA 0.566 53.105 53.050 -0.851 0.000 0.727 122 N CB -0.201 37.303 38.487 -1.639 0.000 0.950 122 N HN 0.962 nan 8.380 nan 0.000 0.541 123 A N -0.166 122.519 122.820 -0.225 0.000 1.968 123 A HA -0.125 4.198 4.320 0.005 0.000 0.217 123 A C 1.856 179.417 177.584 -0.040 0.000 1.169 123 A CA 1.582 53.596 52.037 -0.039 0.000 0.638 123 A CB -0.154 18.835 19.000 -0.019 0.000 0.812 123 A HN 0.557 nan 8.150 nan 0.000 0.446 124 E N 0.515 120.653 120.200 -0.105 0.000 2.106 124 E HA -0.040 4.313 4.350 0.005 0.000 0.192 124 E C 1.136 177.706 176.600 -0.051 0.000 0.984 124 E CA 0.686 57.043 56.400 -0.072 0.000 0.806 124 E CB -0.178 29.466 29.700 -0.093 0.000 0.750 124 E HN 0.441 nan 8.360 nan 0.000 0.458 125 S N 0.803 116.445 115.700 -0.098 0.000 2.552 125 S HA -0.080 4.393 4.470 0.005 0.000 0.289 125 S C 0.663 175.293 174.600 0.049 0.000 1.304 125 S CA 0.227 58.390 58.200 -0.062 0.000 1.063 125 S CB 0.368 63.456 63.200 -0.187 0.000 0.848 125 S HN 0.368 nan 8.310 nan 0.000 0.499 126 D N 2.860 123.295 120.400 0.057 0.000 2.349 126 D HA -0.004 4.639 4.640 0.005 0.000 0.224 126 D C 0.695 177.066 176.300 0.117 0.000 1.029 126 D CA 0.014 54.064 54.000 0.083 0.000 0.879 126 D CB -0.219 40.612 40.800 0.053 0.000 0.906 126 D HN 0.330 nan 8.370 nan 0.000 0.528 127 S N 0.350 116.149 115.700 0.164 0.000 2.562 127 S HA 0.183 4.656 4.470 0.005 0.000 0.281 127 S C 1.028 175.775 174.600 0.245 0.000 1.333 127 S CA 0.180 58.517 58.200 0.229 0.000 1.052 127 S CB 0.817 64.203 63.200 0.310 0.000 0.884 127 S HN 0.348 nan 8.310 nan 0.000 0.506 128 T N -0.035 114.530 114.554 0.018 0.000 3.145 128 T HA 0.207 4.560 4.350 0.005 0.000 0.281 128 T C 1.037 175.577 174.700 -0.267 0.000 1.003 128 T CA 0.200 62.030 62.100 -0.450 0.000 0.901 128 T CB -0.222 68.257 68.868 -0.647 0.000 1.112 128 T HN 0.576 nan 8.240 nan 0.000 0.535 129 S N 0.084 115.813 115.700 0.049 0.000 2.524 129 S HA 0.216 4.689 4.470 0.005 0.000 0.215 129 S C 0.806 175.475 174.600 0.115 0.000 0.986 129 S CA -1.080 57.199 58.200 0.132 0.000 0.911 129 S CB -0.496 62.921 63.200 0.362 0.000 0.805 129 S HN 0.721 nan 8.310 nan 0.000 0.501 130 W N 2.944 124.278 121.300 0.057 0.000 2.303 130 W HA 0.726 5.388 4.660 0.004 0.000 0.334 130 W C -0.567 176.019 176.519 0.112 0.000 1.197 130 W CA -0.552 56.810 57.345 0.028 0.000 1.262 130 W CB 0.250 29.710 29.460 -0.001 0.000 1.153 130 W HN 0.300 nan 8.180 nan 0.000 0.596 131 S N 1.647 117.498 115.700 0.252 0.000 2.537 131 S HA 0.577 5.050 4.470 0.005 0.000 0.271 131 S C -1.584 173.222 174.600 0.343 0.000 1.148 131 S CA -0.815 57.461 58.200 0.127 0.000 0.868 131 S CB 1.344 64.514 63.200 -0.049 0.000 1.115 131 S HN 1.023 nan 8.310 nan 0.000 0.461 132 C N 3.753 123.278 119.300 0.375 0.000 2.832 132 C HA 0.567 5.030 4.460 0.005 0.000 0.383 132 C C -1.043 174.205 174.990 0.430 0.000 1.046 132 C CA -0.285 58.974 59.018 0.402 0.000 1.242 132 C CB 0.425 28.420 27.740 0.424 0.000 1.693 132 C HN 1.126 nan 8.230 nan 0.000 0.497 133 H N 3.667 122.897 119.070 0.267 0.000 2.502 133 H HA 0.727 5.286 4.556 0.005 0.000 0.327 133 H C -0.240 175.249 175.328 0.268 0.000 1.099 133 H CA 0.886 57.069 56.048 0.226 0.000 1.323 133 H CB 1.812 31.631 29.762 0.095 0.000 1.450 133 H HN 1.023 nan 8.280 nan 0.000 0.502 134 A N 4.553 127.398 122.820 0.042 0.000 2.587 134 A HA 0.437 4.760 4.320 0.005 0.000 0.293 134 A C -1.232 176.380 177.584 0.046 0.000 1.087 134 A CA -0.787 51.315 52.037 0.108 0.000 0.692 134 A CB 2.042 21.070 19.000 0.048 0.000 1.291 134 A HN 0.745 nan 8.150 nan 0.000 0.407 135 Q N -0.459 119.353 119.800 0.020 0.000 2.345 135 Q HA 0.763 5.106 4.340 0.005 0.000 0.268 135 Q C -0.609 175.357 176.000 -0.057 0.000 1.054 135 Q CA -0.745 55.079 55.803 0.035 0.000 0.835 135 Q CB 2.533 31.302 28.738 0.053 0.000 1.339 135 Q HN 1.262 nan 8.270 nan 0.000 0.447 136 A N 0.980 123.807 122.820 0.011 0.000 2.612 136 A HA 0.678 5.001 4.320 0.005 0.000 0.293 136 A C -1.552 176.065 177.584 0.055 0.000 1.075 136 A CA -0.518 51.497 52.037 -0.036 0.000 0.680 136 A CB 1.615 20.610 19.000 -0.008 0.000 1.279 136 A HN 0.384 nan 8.150 nan 0.000 0.411 137 V N 1.603 121.563 119.914 0.078 0.000 2.378 137 V HA 0.443 4.566 4.120 0.005 0.000 0.288 137 V C -1.031 175.107 176.094 0.073 0.000 1.016 137 V CA -0.353 62.016 62.300 0.115 0.000 0.840 137 V CB 1.004 32.943 31.823 0.194 0.000 0.994 137 V HN 0.652 nan 8.190 nan 0.000 0.431 138 L N 5.571 126.803 121.223 0.016 0.000 2.264 138 L HA 0.594 4.937 4.340 0.005 0.000 0.289 138 L C -0.066 176.894 176.870 0.149 0.000 1.044 138 L CA 0.235 54.971 54.840 -0.173 0.000 0.807 138 L CB 1.186 42.803 42.059 -0.737 0.000 1.192 138 L HN 0.621 nan 8.230 nan 0.000 0.425 139 K N 3.831 124.434 120.400 0.339 0.000 2.464 139 K HA 0.637 4.960 4.320 0.005 0.000 0.253 139 K C -1.355 175.430 176.600 0.309 0.000 0.933 139 K CA -0.532 55.971 56.287 0.359 0.000 0.801 139 K CB 1.590 34.200 32.500 0.183 0.000 1.271 139 K HN 0.487 nan 8.250 nan 0.000 0.430 140 I N 5.445 126.158 120.570 0.239 0.000 2.330 140 I HA 0.226 4.399 4.170 0.005 0.000 0.289 140 I C 0.091 176.257 176.117 0.083 0.000 1.001 140 I CA -1.023 60.213 61.300 -0.106 0.000 1.193 140 I CB 1.116 38.963 38.000 -0.255 0.000 1.345 140 I HN 0.516 nan 8.210 nan 0.000 0.461 141 I N 6.019 126.578 120.570 -0.019 0.000 2.618 141 I HA -0.019 4.155 4.170 0.005 0.000 0.284 141 I C 0.533 176.696 176.117 0.075 0.000 1.146 141 I CA 0.401 61.725 61.300 0.039 0.000 1.425 141 I CB 0.047 38.039 38.000 -0.014 0.000 1.383 141 I HN 0.611 nan 8.210 nan 0.000 0.562 142 N N 6.359 125.038 118.700 -0.035 0.000 2.457 142 N HA 0.031 4.774 4.740 0.005 0.000 0.250 142 N C 0.587 175.958 175.510 -0.232 0.000 0.982 142 N CA -0.376 52.462 53.050 -0.353 0.000 0.941 142 N CB 0.957 39.094 38.487 -0.584 0.000 1.120 142 N HN 0.505 nan 8.380 nan 0.000 0.505 143 Y N 3.909 124.083 120.300 -0.210 0.000 2.509 143 Y HA 0.169 4.722 4.550 0.005 0.000 0.293 143 Y C 1.536 177.350 175.900 -0.142 0.000 1.133 143 Y CA 0.737 58.748 58.100 -0.148 0.000 1.283 143 Y CB -0.004 38.380 38.460 -0.127 0.000 1.001 143 Y HN 0.404 nan 8.280 nan 0.000 0.555 144 R N -0.080 119.988 120.500 -0.720 0.000 2.161 144 R HA 0.040 4.384 4.340 0.005 0.000 0.213 144 R C -0.379 175.754 176.300 -0.279 0.000 1.055 144 R CA 1.084 56.877 56.100 -0.513 0.000 0.996 144 R CB 0.162 30.074 30.300 -0.647 0.000 0.901 144 R HN 0.238 nan 8.270 nan 0.000 0.456 145 D N -0.507 119.726 120.400 -0.277 0.000 2.452 145 D HA -0.002 4.641 4.640 0.005 0.000 0.226 145 D C -0.672 175.537 176.300 -0.152 0.000 1.366 145 D CA -0.326 53.566 54.000 -0.180 0.000 0.986 145 D CB 1.242 41.935 40.800 -0.178 0.000 1.420 145 D HN -0.191 nan 8.370 nan 0.000 0.583 146 D N 2.264 122.607 120.400 -0.094 0.000 2.221 146 D HA -0.138 4.505 4.640 0.005 0.000 0.204 146 D C 1.188 177.462 176.300 -0.044 0.000 0.982 146 D CA 1.307 55.271 54.000 -0.060 0.000 0.857 146 D CB 0.480 41.257 40.800 -0.038 0.000 0.934 146 D HN 0.522 nan 8.370 nan 0.000 0.475 147 E N -0.653 119.517 120.200 -0.051 0.000 2.418 147 E HA -0.088 4.266 4.350 0.005 0.000 0.197 147 E C 1.312 177.900 176.600 -0.019 0.000 1.026 147 E CA 0.477 56.858 56.400 -0.032 0.000 0.862 147 E CB 0.204 29.883 29.700 -0.036 0.000 0.799 147 E HN 0.197 nan 8.360 nan 0.000 0.518 148 K N 0.546 120.915 120.400 -0.052 0.000 2.404 148 K HA 0.159 4.482 4.320 0.005 0.000 0.194 148 K C 0.475 177.114 176.600 0.064 0.000 1.023 148 K CA 0.045 56.306 56.287 -0.043 0.000 1.094 148 K CB 0.622 33.007 32.500 -0.192 0.000 0.841 148 K HN -0.106 nan 8.250 nan 0.000 0.523 149 S N 1.325 117.073 115.700 0.079 0.000 2.568 149 S HA 0.112 4.585 4.470 0.005 0.000 0.282 149 S C -0.309 174.488 174.600 0.329 0.000 1.338 149 S CA -0.271 58.068 58.200 0.230 0.000 1.045 149 S CB 0.205 63.476 63.200 0.118 0.000 0.873 149 S HN 0.165 nan 8.310 nan 0.000 0.516 150 F N 3.103 123.206 119.950 0.256 0.000 2.427 150 F HA 0.538 5.069 4.527 0.007 0.000 0.346 150 F C 0.251 176.160 175.800 0.182 0.000 1.120 150 F CA -0.502 57.575 58.000 0.129 0.000 1.033 150 F CB 0.903 39.911 39.000 0.015 0.000 1.126 150 F HN 0.553 nan 8.300 nan 0.000 0.462 151 S N 6.281 121.617 115.700 -0.606 0.000 2.570 151 S HA 0.848 5.321 4.470 0.005 0.000 0.286 151 S C -1.047 173.159 174.600 -0.656 0.000 1.099 151 S CA -1.026 56.969 58.200 -0.341 0.000 0.913 151 S CB 2.505 65.644 63.200 -0.103 0.000 1.085 151 S HN 0.762 nan 8.310 nan 0.000 0.480 152 R N 0.337 120.628 120.500 -0.348 0.000 2.771 152 R HA 0.580 4.924 4.340 0.005 0.000 0.274 152 R C -0.787 175.494 176.300 -0.031 0.000 0.987 152 R CA -0.953 54.913 56.100 -0.390 0.000 0.908 152 R CB 2.193 31.967 30.300 -0.877 0.000 1.213 152 R HN 0.873 nan 8.270 nan 0.000 0.468 153 R N 2.516 123.048 120.500 0.053 0.000 2.668 153 R HA 0.695 5.038 4.340 0.005 0.000 0.279 153 R C -0.263 176.200 176.300 0.271 0.000 0.976 153 R CA -0.750 55.439 56.100 0.148 0.000 0.978 153 R CB 1.164 31.522 30.300 0.096 0.000 1.133 153 R HN 0.642 nan 8.270 nan 0.000 0.484 154 I N -2.523 118.188 120.570 0.235 0.000 2.969 154 I HA 0.635 4.808 4.170 0.005 0.000 0.307 154 I C -1.010 175.231 176.117 0.207 0.000 1.149 154 I CA -0.978 60.480 61.300 0.262 0.000 1.008 154 I CB 2.666 40.851 38.000 0.308 0.000 1.232 154 I HN 0.622 nan 8.210 nan 0.000 0.435 155 S N 1.581 117.395 115.700 0.190 0.000 2.668 155 S HA 0.655 5.128 4.470 0.005 0.000 0.277 155 S C -1.476 173.083 174.600 -0.067 0.000 1.170 155 S CA -0.298 57.957 58.200 0.091 0.000 0.994 155 S CB 0.651 63.950 63.200 0.165 0.000 1.051 155 S HN 0.977 nan 8.310 nan 0.000 0.484 156 H N 3.218 121.982 119.070 -0.510 0.000 3.079 156 H HA 0.446 5.005 4.556 0.005 0.000 0.356 156 H C -1.746 173.125 175.328 -0.762 0.000 1.221 156 H CA -0.706 54.833 56.048 -0.848 0.000 1.185 156 H CB 1.034 29.922 29.762 -1.456 0.000 1.882 156 H HN 0.551 nan 8.280 nan 0.000 0.543 157 L N 5.759 126.294 121.223 -1.146 0.000 2.268 157 L HA 0.355 4.698 4.340 0.005 0.000 0.289 157 L C -1.147 175.209 176.870 -0.856 0.000 1.064 157 L CA -0.094 54.383 54.840 -0.606 0.000 0.824 157 L CB -1.262 40.613 42.059 -0.306 0.000 1.202 157 L HN 0.527 nan 8.230 nan 0.000 0.433 158 F N 6.812 126.569 119.950 -0.320 0.000 2.412 158 F HA 0.465 4.994 4.527 0.005 0.000 0.348 158 F C 0.413 176.155 175.800 -0.096 0.000 1.102 158 F CA -0.062 57.912 58.000 -0.043 0.000 1.196 158 F CB 0.776 39.931 39.000 0.258 0.000 1.144 158 F HN 0.481 nan 8.300 nan 0.000 0.541 159 F N 0.098 119.765 119.950 -0.472 0.000 2.779 159 F HA 0.285 4.815 4.527 0.005 0.000 0.316 159 F C 0.976 176.303 175.800 -0.789 0.000 1.164 159 F CA -1.270 56.028 58.000 -1.171 0.000 0.924 159 F CB 0.396 38.995 39.000 -0.669 0.000 1.348 159 F HN 0.474 nan 8.300 nan 0.000 0.467 160 H N 0.466 118.994 119.070 -0.903 0.000 2.394 160 H HA -0.083 4.477 4.556 0.005 0.000 0.297 160 H C 0.587 175.675 175.328 -0.400 0.000 1.113 160 H CA 2.455 58.319 56.048 -0.307 0.000 1.277 160 H CB -0.392 29.324 29.762 -0.075 0.000 1.370 160 H HN 0.748 nan 8.280 nan 0.000 0.506 161 K N 0.378 119.888 120.400 -1.484 0.000 2.400 161 K HA 0.074 4.397 4.320 0.005 0.000 0.194 161 K C 0.205 176.297 176.600 -0.847 0.000 1.033 161 K CA 0.477 56.107 56.287 -1.095 0.000 1.021 161 K CB 0.564 32.474 32.500 -0.985 0.000 0.808 161 K HN 0.441 nan 8.250 nan 0.000 0.505 162 E N 1.245 120.809 120.200 -1.060 0.000 3.666 162 E HA 0.016 4.369 4.350 0.005 0.000 0.230 162 E C -0.566 175.973 176.600 -0.103 0.000 1.235 162 E CA -0.160 56.003 56.400 -0.395 0.000 1.096 162 E CB 0.518 30.089 29.700 -0.215 0.000 1.287 162 E HN 0.220 nan 8.360 nan 0.000 0.406 163 N N 0.653 119.361 118.700 0.013 0.000 2.461 163 N HA -0.071 4.672 4.740 0.005 0.000 0.188 163 N C -0.274 175.524 175.510 0.480 0.000 1.134 163 N CA 0.260 53.511 53.050 0.334 0.000 0.878 163 N CB 0.221 38.906 38.487 0.330 0.000 0.972 163 N HN 0.248 nan 8.380 nan 0.000 0.456 164 D N -2.609 117.999 120.400 0.347 0.000 2.596 164 D HA 0.387 5.030 4.640 0.005 0.000 0.234 164 D C -1.526 175.011 176.300 0.395 0.000 1.181 164 D CA -0.797 53.465 54.000 0.436 0.000 0.856 164 D CB 0.973 41.913 40.800 0.233 0.000 1.498 164 D HN 0.157 nan 8.370 nan 0.000 0.446 165 W N 1.279 122.672 121.300 0.155 0.000 3.372 165 W HA 0.513 5.176 4.660 0.005 0.000 0.315 165 W C -0.798 175.757 176.519 0.059 0.000 1.223 165 W CA -0.361 56.920 57.345 -0.106 0.000 1.202 165 W CB 2.063 31.146 29.460 -0.627 0.000 1.367 165 W HN 0.930 nan 8.180 nan 0.000 0.531 166 G N 1.863 110.406 108.800 -0.428 0.000 2.392 166 G HA2 0.413 4.376 3.960 0.005 0.000 0.260 166 G HA3 0.413 4.376 3.960 0.005 0.000 0.260 166 G C -2.419 171.644 174.900 -1.394 0.000 1.226 166 G CA -0.790 43.792 45.100 -0.863 0.000 0.913 166 G HN 0.229 nan 8.290 nan 0.000 0.483 167 F N 1.090 120.518 119.950 -0.870 0.000 2.518 167 F HA 0.505 5.035 4.527 0.005 0.000 0.323 167 F C 1.414 176.961 175.800 -0.421 0.000 1.129 167 F CA -0.126 57.601 58.000 -0.455 0.000 0.920 167 F CB 2.389 41.335 39.000 -0.090 0.000 1.160 167 F HN 0.491 nan 8.300 nan 0.000 0.440 168 S N 0.736 116.475 115.700 0.065 0.000 2.428 168 S HA -0.085 4.388 4.470 0.005 0.000 0.230 168 S C 0.442 175.186 174.600 0.239 0.000 1.014 168 S CA 0.802 59.170 58.200 0.279 0.000 0.957 168 S CB -0.458 62.912 63.200 0.283 0.000 0.784 168 S HN 0.667 nan 8.310 nan 0.000 0.499 169 N N 0.561 119.390 118.700 0.215 0.000 2.818 169 N HA 0.426 5.169 4.740 0.005 0.000 0.301 169 N C -0.256 175.369 175.510 0.191 0.000 1.821 169 N CA -0.392 52.768 53.050 0.183 0.000 0.930 169 N CB 0.408 38.961 38.487 0.111 0.000 1.263 169 N HN 0.242 nan 8.380 nan 0.000 0.487 170 F N 0.946 120.978 119.950 0.136 0.000 2.102 170 F HA 0.168 4.698 4.527 0.005 0.000 0.298 170 F C 0.399 176.241 175.800 0.070 0.000 1.105 170 F CA 1.316 59.386 58.000 0.116 0.000 1.239 170 F CB 0.294 39.456 39.000 0.270 0.000 0.991 170 F HN 0.111 nan 8.300 nan 0.000 0.474 171 M N -0.926 118.808 119.600 0.224 0.000 2.520 171 M HA 0.421 4.904 4.480 0.005 0.000 0.283 171 M C -0.753 175.541 176.300 -0.009 0.000 1.237 171 M CA -0.889 54.370 55.300 -0.069 0.000 0.885 171 M CB 2.069 34.608 32.600 -0.102 0.000 1.727 171 M HN -0.128 nan 8.290 nan 0.000 0.468 172 A N 1.552 124.309 122.820 -0.104 0.000 2.477 172 A HA 0.040 4.363 4.320 0.005 0.000 0.246 172 A C 0.605 178.218 177.584 0.049 0.000 1.078 172 A CA -0.135 51.895 52.037 -0.011 0.000 0.770 172 A CB 0.037 19.005 19.000 -0.053 0.000 1.011 172 A HN 1.094 nan 8.150 nan 0.000 0.494 173 W N 2.653 123.931 121.300 -0.038 0.000 2.363 173 W HA -0.219 4.445 4.660 0.006 0.000 0.296 173 W C 2.006 178.535 176.519 0.018 0.000 1.212 173 W CA 2.345 59.695 57.345 0.010 0.000 1.260 173 W CB -0.304 29.126 29.460 -0.049 0.000 1.131 173 W HN 0.895 nan 8.180 nan 0.000 0.530 174 S N -0.310 115.491 115.700 0.169 0.000 2.399 174 S HA -0.267 4.206 4.470 0.005 0.000 0.231 174 S C 1.678 176.270 174.600 -0.013 0.000 1.022 174 S CA 1.536 59.789 58.200 0.089 0.000 0.983 174 S CB -0.578 62.672 63.200 0.083 0.000 0.803 174 S HN 0.516 nan 8.310 nan 0.000 0.480 175 E N 0.970 121.130 120.200 -0.066 0.000 2.051 175 E HA -0.071 4.282 4.350 0.005 0.000 0.189 175 E C 1.916 178.432 176.600 -0.139 0.000 0.979 175 E CA 1.138 57.479 56.400 -0.099 0.000 0.803 175 E CB -0.119 29.479 29.700 -0.171 0.000 0.761 175 E HN 0.417 nan 8.360 nan 0.000 0.451 176 V N 1.268 121.004 119.914 -0.296 0.000 2.407 176 V HA -0.223 3.900 4.120 0.005 0.000 0.248 176 V C 2.535 178.466 176.094 -0.272 0.000 1.055 176 V CA 2.149 64.206 62.300 -0.405 0.000 1.049 176 V CB -0.848 30.648 31.823 -0.544 0.000 0.662 176 V HN 0.538 nan 8.190 nan 0.000 0.455 177 T N -3.038 111.358 114.554 -0.264 0.000 3.129 177 T HA 0.009 4.362 4.350 0.005 0.000 0.251 177 T C 0.705 175.384 174.700 -0.034 0.000 1.117 177 T CA -0.039 61.970 62.100 -0.151 0.000 1.034 177 T CB -0.306 68.474 68.868 -0.148 0.000 0.968 177 T HN 0.381 nan 8.240 nan 0.000 0.526 178 D N 3.774 124.164 120.400 -0.016 0.000 2.363 178 D HA 0.081 4.724 4.640 0.005 0.000 0.263 178 D C -1.060 175.250 176.300 0.016 0.000 1.258 178 D CA -1.950 52.058 54.000 0.013 0.000 0.907 178 D CB 1.653 42.464 40.800 0.018 0.000 1.107 178 D HN 0.135 nan 8.370 nan 0.000 0.495 179 P HA -0.114 nan 4.420 nan 0.000 0.226 179 P C 0.355 177.658 177.300 0.005 0.000 1.146 179 P CA 0.817 63.931 63.100 0.023 0.000 0.773 179 P CB 0.550 32.267 31.700 0.027 0.000 0.772 180 E N -0.734 119.457 120.200 -0.014 0.000 2.501 180 E HA 0.081 4.434 4.350 0.005 0.000 0.201 180 E C 1.468 178.015 176.600 -0.089 0.000 1.016 180 E CA 0.049 56.423 56.400 -0.044 0.000 0.920 180 E CB 0.262 29.944 29.700 -0.031 0.000 1.023 180 E HN 0.268 nan 8.360 nan 0.000 0.474 181 K N -0.357 119.991 120.400 -0.087 0.000 2.284 181 K HA 0.113 4.436 4.320 0.005 0.000 0.198 181 K C 1.300 177.654 176.600 -0.411 0.000 1.048 181 K CA 0.878 57.079 56.287 -0.145 0.000 0.987 181 K CB 0.706 33.239 32.500 0.054 0.000 0.800 181 K HN 0.230 nan 8.250 nan 0.000 0.486 182 G N 0.595 109.142 108.800 -0.422 0.000 2.179 182 G HA2 -0.227 3.736 3.960 0.005 0.000 0.220 182 G HA3 -0.227 3.736 3.960 0.005 0.000 0.220 182 G C 0.722 175.215 174.900 -0.678 0.000 0.990 182 G CA -0.052 44.593 45.100 -0.758 0.000 0.646 182 G HN 0.250 nan 8.290 nan 0.000 0.517 183 F N 0.037 119.880 119.950 -0.178 0.000 2.619 183 F HA 0.537 5.067 4.527 0.005 0.000 0.293 183 F C 1.380 177.094 175.800 -0.144 0.000 1.119 183 F CA 0.293 58.189 58.000 -0.174 0.000 1.445 183 F CB 0.537 39.378 39.000 -0.264 0.000 1.119 183 F HN 0.239 nan 8.300 nan 0.000 0.573 184 I N 0.013 120.638 120.570 0.092 0.000 2.530 184 I HA 0.367 4.540 4.170 0.005 0.000 0.297 184 I C -1.582 174.589 176.117 0.090 0.000 1.011 184 I CA -0.593 60.709 61.300 0.003 0.000 1.107 184 I CB 1.815 39.770 38.000 -0.076 0.000 1.285 184 I HN -0.140 nan 8.210 nan 0.000 0.436 185 D N 5.281 125.652 120.400 -0.049 0.000 2.891 185 D HA 0.212 4.855 4.640 0.005 0.000 0.224 185 D C -0.612 175.615 176.300 -0.122 0.000 1.321 185 D CA -0.016 53.900 54.000 -0.140 0.000 0.929 185 D CB 1.146 41.642 40.800 -0.507 0.000 1.551 185 D HN 0.572 nan 8.370 nan 0.000 0.574 186 D N 3.463 123.818 120.400 -0.074 0.000 2.772 186 D HA -0.224 4.419 4.640 0.005 0.000 0.233 186 D C -0.208 176.081 176.300 -0.018 0.000 1.143 186 D CA 1.550 55.522 54.000 -0.048 0.000 0.700 186 D CB -0.913 39.844 40.800 -0.072 0.000 1.076 186 D HN 0.686 nan 8.370 nan 0.000 0.430 187 D N -1.078 119.324 120.400 0.004 0.000 2.837 187 D HA -0.231 4.412 4.640 0.005 0.000 0.230 187 D C -0.706 175.627 176.300 0.055 0.000 1.152 187 D CA 1.318 55.350 54.000 0.054 0.000 0.736 187 D CB -0.617 40.231 40.800 0.080 0.000 1.084 187 D HN 0.652 nan 8.370 nan 0.000 0.429 188 K N -0.626 119.759 120.400 -0.025 0.000 2.324 188 K HA 0.696 5.019 4.320 0.005 0.000 0.253 188 K C -0.602 175.901 176.600 -0.162 0.000 0.932 188 K CA -0.946 55.305 56.287 -0.060 0.000 0.799 188 K CB 2.833 35.281 32.500 -0.086 0.000 1.154 188 K HN -0.136 nan 8.250 nan 0.000 0.425 189 V N 1.913 121.691 119.914 -0.228 0.000 2.638 189 V HA 0.321 4.444 4.120 0.005 0.000 0.306 189 V C -0.588 175.308 176.094 -0.330 0.000 1.052 189 V CA -0.786 61.255 62.300 -0.432 0.000 0.885 189 V CB 2.161 33.395 31.823 -0.980 0.000 0.999 189 V HN 0.788 nan 8.190 nan 0.000 0.424 190 T N 5.330 119.672 114.554 -0.353 0.000 2.795 190 T HA 0.673 5.027 4.350 0.005 0.000 0.282 190 T C -0.669 173.786 174.700 -0.408 0.000 0.980 190 T CA -0.015 61.949 62.100 -0.227 0.000 1.012 190 T CB 0.533 69.334 68.868 -0.112 0.000 0.936 190 T HN 0.301 nan 8.240 nan 0.000 0.457 191 F N 1.721 121.566 119.950 -0.176 0.000 2.458 191 F HA 0.566 5.096 4.527 0.005 0.000 0.330 191 F C 0.681 176.445 175.800 -0.060 0.000 1.082 191 F CA -0.913 56.944 58.000 -0.237 0.000 0.995 191 F CB 1.578 40.265 39.000 -0.522 0.000 1.170 191 F HN 0.464 nan 8.300 nan 0.000 0.478 192 E N 1.671 121.984 120.200 0.189 0.000 2.314 192 E HA 0.697 5.050 4.350 0.005 0.000 0.272 192 E C -2.070 174.588 176.600 0.097 0.000 0.884 192 E CA -0.690 55.762 56.400 0.085 0.000 0.753 192 E CB 2.554 32.293 29.700 0.064 0.000 1.213 192 E HN 0.444 nan 8.360 nan 0.000 0.432 193 V N 4.279 124.080 119.914 -0.189 0.000 2.638 193 V HA 0.410 4.533 4.120 0.005 0.000 0.306 193 V C -1.211 174.866 176.094 -0.029 0.000 1.052 193 V CA -0.784 61.411 62.300 -0.175 0.000 0.885 193 V CB 1.603 33.178 31.823 -0.415 0.000 0.999 193 V HN 0.624 nan 8.190 nan 0.000 0.424 194 F N 6.421 126.332 119.950 -0.065 0.000 2.347 194 F HA 0.743 5.272 4.527 0.003 0.000 0.366 194 F C -0.628 175.149 175.800 -0.039 0.000 1.107 194 F CA -1.024 56.963 58.000 -0.022 0.000 1.058 194 F CB 1.506 40.502 39.000 -0.007 0.000 1.236 194 F HN 0.310 nan 8.300 nan 0.000 0.456 195 V N 7.022 126.682 119.914 -0.424 0.000 2.513 195 V HA 0.527 4.650 4.120 0.005 0.000 0.299 195 V C -1.127 174.536 176.094 -0.718 0.000 1.035 195 V CA -0.243 61.710 62.300 -0.579 0.000 0.889 195 V CB 1.854 33.309 31.823 -0.613 0.000 0.988 195 V HN 0.785 nan 8.190 nan 0.000 0.440 196 Q N 5.554 124.989 119.800 -0.608 0.000 2.363 196 Q HA 0.728 5.071 4.340 0.005 0.000 0.265 196 Q C -0.643 175.208 176.000 -0.248 0.000 1.032 196 Q CA -0.398 55.157 55.803 -0.413 0.000 0.746 196 Q CB 2.037 30.564 28.738 -0.352 0.000 1.237 196 Q HN 0.933 nan 8.270 nan 0.000 0.475 197 A N 2.716 125.413 122.820 -0.206 0.000 2.340 197 A HA 0.589 4.912 4.320 0.005 0.000 0.331 197 A C -0.670 176.953 177.584 0.064 0.000 1.140 197 A CA -0.712 51.294 52.037 -0.052 0.000 0.801 197 A CB 0.982 19.948 19.000 -0.055 0.000 1.234 197 A HN 0.565 nan 8.150 nan 0.000 0.469 198 D N 0.806 121.295 120.400 0.148 0.000 2.383 198 D HA 0.471 5.114 4.640 0.005 0.000 0.248 198 D C 0.635 177.019 176.300 0.139 0.000 1.170 198 D CA 0.376 54.458 54.000 0.137 0.000 0.977 198 D CB 1.008 41.906 40.800 0.163 0.000 1.120 198 D HN 0.712 nan 8.370 nan 0.000 0.481 199 A N 1.267 124.141 122.820 0.090 0.000 2.520 199 A HA 0.342 4.665 4.320 0.005 0.000 0.245 199 A C -2.092 175.506 177.584 0.023 0.000 1.072 199 A CA -0.614 51.453 52.037 0.049 0.000 0.761 199 A CB -0.481 18.504 19.000 -0.026 0.000 1.004 199 A HN 0.270 nan 8.150 nan 0.000 0.499 200 P HA 0.422 nan 4.420 nan 0.000 0.274 200 P C -0.621 176.607 177.300 -0.120 0.000 1.246 200 P CA 0.030 63.176 63.100 0.077 0.000 0.795 200 P CB 0.521 32.291 31.700 0.117 0.000 1.006 201 H N -1.143 117.936 119.070 0.015 0.000 2.679 201 H HA 0.531 5.090 4.556 0.005 0.000 0.367 201 H C 0.873 176.076 175.328 -0.208 0.000 1.162 201 H CA 0.198 56.187 56.048 -0.098 0.000 1.181 201 H CB 1.338 31.061 29.762 -0.064 0.000 1.693 201 H HN 0.657 nan 8.280 nan 0.000 0.538 202 G N 0.673 109.218 108.800 -0.425 0.000 2.249 202 G HA2 -0.253 3.710 3.960 0.005 0.000 0.273 202 G HA3 -0.253 3.710 3.960 0.005 0.000 0.273 202 G C 0.084 174.521 174.900 -0.772 0.000 1.036 202 G CA 0.930 45.495 45.100 -0.892 0.000 0.824 202 G HN 0.390 nan 8.290 nan 0.000 0.504 203 V N -0.571 118.890 119.914 -0.756 0.000 4.535 203 V HA 0.688 4.811 4.120 0.005 0.000 0.173 203 V C 1.882 177.745 176.094 -0.385 0.000 1.036 203 V CA 0.931 63.010 62.300 -0.370 0.000 1.412 203 V CB -0.286 31.458 31.823 -0.132 0.000 1.991 203 V HN 1.066 nan 8.190 nan 0.000 0.469 204 A N 0.681 123.401 122.820 -0.167 0.000 3.056 204 A HA 0.323 4.646 4.320 0.005 0.000 0.274 204 A C -0.173 177.426 177.584 0.024 0.000 1.661 204 A CA -0.533 51.526 52.037 0.036 0.000 1.363 204 A CB -1.326 17.792 19.000 0.196 0.000 1.139 204 A HN 0.443 nan 8.150 nan 0.000 0.598 205 W N 0.000 121.344 121.300 0.074 0.000 2.388 205 W HA 0.000 4.664 4.660 0.006 0.000 0.303 205 W CA 0.000 57.377 57.345 0.054 0.000 1.226 205 W CB 0.000 29.490 29.460 0.050 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535