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 1do5_1_B DATA FIRST_RESID 87 DATA SEQUENCE GAAVAILGGP GTVQGVVRFL QLTPERCLIE GTIDGLEPGL HGLHVHQYGD DATA SEQUENCE LTNNcNSCGN HFNPDGASHG GPQDSDRHRG DLGNVRADAD GRAIFRMEDE DATA SEQUENCE QLKVWDVIGR SLIIDEGEDD LGRGGHPLSK ITGNSGERLA cGIIARSA 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 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G C 0.000 174.966 174.900 0.110 0.000 0.946 87 G CA 0.000 45.177 45.100 0.128 0.000 0.502 88 A N -0.869 122.004 122.820 0.089 0.000 2.374 88 A HA 1.103 5.423 4.320 -0.000 0.000 0.317 88 A C 0.085 177.721 177.584 0.087 0.000 1.094 88 A CA 0.216 52.308 52.037 0.092 0.000 0.765 88 A CB 1.671 20.714 19.000 0.072 0.000 1.268 88 A HN 2.496 nan 8.150 nan 0.000 0.438 89 A N 0.356 123.255 122.820 0.132 0.000 2.593 89 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 89 A C -1.260 176.451 177.584 0.211 0.000 1.126 89 A CA -0.533 51.575 52.037 0.117 0.000 0.695 89 A CB 1.282 20.281 19.000 -0.002 0.000 1.290 89 A HN 1.664 nan 8.150 nan 0.000 0.414 90 V N -1.129 118.887 119.914 0.170 0.000 3.120 90 V HA 0.839 4.958 4.120 -0.000 0.000 0.303 90 V C -0.440 175.752 176.094 0.165 0.000 1.238 90 V CA -0.108 62.300 62.300 0.181 0.000 1.008 90 V CB 1.987 33.863 31.823 0.088 0.000 1.064 90 V HN 1.944 nan 8.190 nan 0.000 0.434 91 A N 3.234 126.161 122.820 0.178 0.000 2.414 91 A HA 0.823 5.143 4.320 -0.000 0.000 0.286 91 A C -1.073 176.563 177.584 0.086 0.000 1.073 91 A CA -0.334 51.786 52.037 0.139 0.000 0.727 91 A CB 0.890 20.025 19.000 0.225 0.000 1.215 91 A HN 0.748 nan 8.150 nan 0.000 0.430 92 I N 4.112 124.713 120.570 0.052 0.000 2.291 92 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 92 I C -0.122 176.012 176.117 0.029 0.000 1.064 92 I CA -0.060 61.258 61.300 0.031 0.000 1.269 92 I CB 0.566 38.578 38.000 0.019 0.000 1.418 92 I HN 0.552 nan 8.210 nan 0.000 0.485 93 L N 5.720 126.960 121.223 0.029 0.000 2.456 93 L HA 0.729 5.069 4.340 -0.000 0.000 0.257 93 L C 0.771 177.648 176.870 0.013 0.000 1.162 93 L CA -0.122 54.733 54.840 0.025 0.000 0.808 93 L CB 1.115 43.193 42.059 0.031 0.000 1.136 93 L HN 0.740 nan 8.230 nan 0.000 0.466 94 G N -0.545 108.261 108.800 0.011 0.000 2.322 94 G HA2 0.556 4.516 3.960 -0.000 0.000 0.295 94 G HA3 0.556 4.516 3.960 -0.000 0.000 0.295 94 G C -1.089 173.817 174.900 0.009 0.000 1.369 94 G CA 0.076 45.181 45.100 0.007 0.000 0.821 94 G HN 0.996 nan 8.290 nan 0.000 0.536 95 G N -1.103 107.702 108.800 0.009 0.000 2.336 95 G HA2 0.670 4.630 3.960 -0.000 0.000 0.286 95 G HA3 0.670 4.630 3.960 -0.000 0.000 0.286 95 G C -3.006 171.900 174.900 0.011 0.000 1.269 95 G CA 0.155 45.262 45.100 0.012 0.000 0.873 95 G HN 0.941 nan 8.290 nan 0.000 0.494 96 P HA 0.394 nan 4.420 nan 0.000 0.263 96 P C 1.056 178.364 177.300 0.013 0.000 1.247 96 P CA 1.786 64.895 63.100 0.014 0.000 0.876 96 P CB 0.393 32.103 31.700 0.017 0.000 0.928 97 G N 3.971 112.776 108.800 0.010 0.000 2.536 97 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.277 97 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.277 97 G C 0.254 175.158 174.900 0.006 0.000 1.155 97 G CA 0.256 45.361 45.100 0.008 0.000 0.960 97 G HN 0.800 nan 8.290 nan 0.000 0.544 98 T N -1.693 112.865 114.554 0.006 0.000 2.698 98 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 98 T C 0.646 175.346 174.700 -0.000 0.000 1.007 98 T CA 1.188 63.289 62.100 0.001 0.000 0.980 98 T CB 1.180 70.049 68.868 0.001 0.000 1.036 98 T HN 2.380 nan 8.240 nan 0.000 0.526 99 V N 0.893 120.801 119.914 -0.011 0.000 3.346 99 V HA 0.006 4.126 4.120 -0.000 0.000 0.477 99 V C -0.391 175.698 176.094 -0.010 0.000 0.682 99 V CA 0.540 62.829 62.300 -0.017 0.000 2.016 99 V CB -2.325 29.493 31.823 -0.009 0.000 2.468 99 V HN 1.511 nan 8.190 nan 0.000 0.500 100 Q N 2.946 122.737 119.800 -0.014 0.000 2.686 100 Q HA 0.733 5.073 4.340 -0.000 0.000 0.266 100 Q C -0.377 175.614 176.000 -0.015 0.000 0.965 100 Q CA -0.471 55.327 55.803 -0.008 0.000 0.894 100 Q CB 2.199 30.933 28.738 -0.007 0.000 1.583 100 Q HN 1.847 nan 8.270 nan 0.000 0.405 101 G N 0.271 109.065 108.800 -0.010 0.000 2.578 101 G HA2 0.604 4.564 3.960 -0.000 0.000 0.302 101 G HA3 0.604 4.564 3.960 -0.000 0.000 0.302 101 G C -1.724 173.164 174.900 -0.020 0.000 1.243 101 G CA -0.105 44.980 45.100 -0.025 0.000 0.843 101 G HN 0.684 nan 8.290 nan 0.000 0.486 102 V N -0.283 119.603 119.914 -0.046 0.000 2.808 102 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 102 V C -0.770 175.281 176.094 -0.072 0.000 1.099 102 V CA -0.611 61.667 62.300 -0.036 0.000 0.920 102 V CB 1.773 33.571 31.823 -0.042 0.000 1.014 102 V HN 0.738 nan 8.190 nan 0.000 0.425 103 V N 4.922 124.826 119.914 -0.018 0.000 2.577 103 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 103 V C -0.316 175.754 176.094 -0.039 0.000 1.042 103 V CA -0.812 61.440 62.300 -0.079 0.000 0.872 103 V CB 2.063 33.892 31.823 0.010 0.000 0.998 103 V HN 0.904 nan 8.190 nan 0.000 0.423 104 R N 3.673 124.080 120.500 -0.155 0.000 2.732 104 R HA 0.794 5.134 4.340 -0.000 0.000 0.278 104 R C -1.689 174.513 176.300 -0.164 0.000 0.976 104 R CA -0.585 55.506 56.100 -0.014 0.000 0.963 104 R CB 1.914 32.205 30.300 -0.015 0.000 1.150 104 R HN 0.480 nan 8.270 nan 0.000 0.478 105 F N 1.431 121.384 119.950 0.006 0.000 2.540 105 F HA 0.457 4.984 4.527 -0.000 0.000 0.317 105 F C -0.552 175.252 175.800 0.006 0.000 1.104 105 F CA -1.189 56.815 58.000 0.006 0.000 0.913 105 F CB 1.787 40.782 39.000 -0.009 0.000 1.170 105 F HN 0.190 nan 8.300 nan 0.000 0.450 106 L N 3.125 124.447 121.223 0.164 0.000 2.446 106 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 106 L C -0.752 176.181 176.870 0.104 0.000 0.975 106 L CA -0.762 54.145 54.840 0.113 0.000 0.848 106 L CB 1.497 43.596 42.059 0.067 0.000 1.225 106 L HN 0.572 nan 8.230 nan 0.000 0.410 107 Q N 3.672 123.542 119.800 0.116 0.000 2.513 107 Q HA 0.269 4.609 4.340 -0.000 0.000 0.227 107 Q C 0.677 176.746 176.000 0.116 0.000 1.257 107 Q CA 0.419 56.296 55.803 0.123 0.000 0.915 107 Q CB 0.224 29.072 28.738 0.184 0.000 1.507 107 Q HN 0.819 nan 8.270 nan 0.000 0.543 108 L N 0.929 122.206 121.223 0.089 0.000 2.042 108 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 108 L C 1.191 178.110 176.870 0.083 0.000 1.076 108 L CA 1.499 56.382 54.840 0.073 0.000 0.749 108 L CB -0.507 41.584 42.059 0.055 0.000 0.893 108 L HN 0.628 nan 8.230 nan 0.000 0.432 109 T N -6.139 108.476 114.554 0.102 0.000 2.816 109 T HA 0.318 4.668 4.350 -0.000 0.000 0.299 109 T C -2.503 172.300 174.700 0.172 0.000 1.230 109 T CA -1.532 60.634 62.100 0.111 0.000 1.007 109 T CB 1.680 70.597 68.868 0.080 0.000 1.289 109 T HN -0.226 nan 8.240 nan 0.000 0.508 110 P HA 0.086 nan 4.420 nan 0.000 0.274 110 P C -0.323 177.152 177.300 0.292 0.000 1.370 110 P CA 0.715 63.963 63.100 0.247 0.000 0.760 110 P CB -0.561 31.206 31.700 0.111 0.000 1.308 111 E N -1.087 119.240 120.200 0.213 0.000 2.969 111 E HA 0.109 4.458 4.350 -0.000 0.000 0.120 111 E C 0.042 176.695 176.600 0.087 0.000 0.851 111 E CA -0.437 56.057 56.400 0.157 0.000 1.477 111 E CB -0.461 29.314 29.700 0.126 0.000 0.952 111 E HN 0.276 nan 8.360 nan 0.000 0.388 112 R N -0.575 119.971 120.500 0.076 0.000 2.563 112 R HA 0.731 5.071 4.340 -0.000 0.000 0.262 112 R C -1.602 174.724 176.300 0.044 0.000 1.128 112 R CA -0.727 55.401 56.100 0.047 0.000 0.969 112 R CB 1.054 31.381 30.300 0.046 0.000 1.251 112 R HN 0.167 nan 8.270 nan 0.000 0.442 113 C N 4.372 123.690 119.300 0.031 0.000 2.498 113 C HA 0.631 5.091 4.460 -0.000 0.000 0.316 113 C C -0.600 174.417 174.990 0.046 0.000 1.209 113 C CA -0.764 58.282 59.018 0.046 0.000 1.518 113 C CB 1.266 29.035 27.740 0.048 0.000 2.147 113 C HN 0.861 nan 8.230 nan 0.000 0.483 114 L N 6.604 127.853 121.223 0.043 0.000 2.292 114 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 114 L C -0.523 176.324 176.870 -0.038 0.000 1.065 114 L CA 0.221 55.066 54.840 0.010 0.000 0.806 114 L CB 0.797 42.861 42.059 0.008 0.000 1.175 114 L HN 0.644 nan 8.230 nan 0.000 0.431 115 I N 4.771 125.289 120.570 -0.086 0.000 2.468 115 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 115 I C -0.769 175.283 176.117 -0.109 0.000 1.038 115 I CA -0.435 60.718 61.300 -0.245 0.000 1.083 115 I CB 1.582 39.401 38.000 -0.302 0.000 1.223 115 I HN 0.595 nan 8.210 nan 0.000 0.443 116 E N 4.089 124.163 120.200 -0.210 0.000 2.222 116 E HA 0.834 5.184 4.350 -0.000 0.000 0.267 116 E C -0.355 175.969 176.600 -0.460 0.000 0.884 116 E CA -0.765 55.474 56.400 -0.269 0.000 0.764 116 E CB 2.813 32.400 29.700 -0.189 0.000 1.169 116 E HN 0.737 nan 8.360 nan 0.000 0.413 117 G N 0.729 108.991 108.800 -0.896 0.000 2.523 117 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 117 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 117 G C -1.228 173.131 174.900 -0.901 0.000 1.450 117 G CA -0.496 44.111 45.100 -0.821 0.000 0.790 117 G HN 0.315 nan 8.290 nan 0.000 0.496 118 T N 0.388 114.672 114.554 -0.450 0.000 2.886 118 T HA 0.647 4.996 4.350 -0.000 0.000 0.292 118 T C -0.680 173.938 174.700 -0.136 0.000 1.012 118 T CA -0.237 61.696 62.100 -0.279 0.000 0.982 118 T CB 1.188 69.943 68.868 -0.189 0.000 1.018 118 T HN 0.476 nan 8.240 nan 0.000 0.451 119 I N 3.193 123.723 120.570 -0.067 0.000 2.503 119 I HA 0.312 4.482 4.170 -0.000 0.000 0.282 119 I C -0.643 175.447 176.117 -0.045 0.000 1.059 119 I CA -0.884 60.400 61.300 -0.028 0.000 1.081 119 I CB 1.659 39.674 38.000 0.024 0.000 1.210 119 I HN 0.467 nan 8.210 nan 0.000 0.450 120 D N 4.000 124.373 120.400 -0.045 0.000 2.387 120 D HA 0.437 5.077 4.640 -0.000 0.000 0.251 120 D C 1.180 177.453 176.300 -0.046 0.000 1.141 120 D CA 0.405 54.378 54.000 -0.045 0.000 0.987 120 D CB 1.692 42.471 40.800 -0.036 0.000 1.116 120 D HN 0.827 nan 8.370 nan 0.000 0.491 121 G N -0.383 108.392 108.800 -0.043 0.000 2.176 121 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.253 121 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.253 121 G C 0.104 174.973 174.900 -0.052 0.000 0.979 121 G CA -0.023 45.056 45.100 -0.035 0.000 0.641 121 G HN 0.359 nan 8.290 nan 0.000 0.530 122 L N 1.113 122.273 121.223 -0.105 0.000 2.334 122 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 122 L C 0.590 177.400 176.870 -0.100 0.000 1.075 122 L CA -1.057 53.658 54.840 -0.208 0.000 0.804 122 L CB 0.847 42.616 42.059 -0.483 0.000 1.174 122 L HN 0.013 nan 8.230 nan 0.000 0.438 123 E N 2.867 123.088 120.200 0.035 0.000 2.415 123 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 123 E C -2.203 174.500 176.600 0.172 0.000 0.995 123 E CA -1.573 54.909 56.400 0.137 0.000 0.915 123 E CB 0.256 30.077 29.700 0.203 0.000 0.951 123 E HN 0.257 nan 8.360 nan 0.000 0.449 124 P HA 0.026 nan 4.420 nan 0.000 0.264 124 P C 0.052 177.432 177.300 0.133 0.000 1.179 124 P CA 0.944 64.094 63.100 0.084 0.000 0.763 124 P CB 0.461 32.190 31.700 0.050 0.000 0.806 125 G N 1.035 109.912 108.800 0.129 0.000 2.423 125 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 125 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 125 G C -1.256 173.764 174.900 0.201 0.000 1.309 125 G CA -1.099 44.073 45.100 0.120 0.000 0.950 125 G HN 0.489 nan 8.290 nan 0.000 0.587 126 L N 0.687 121.968 121.223 0.097 0.000 2.453 126 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 126 L C 0.284 177.184 176.870 0.051 0.000 1.182 126 L CA -0.063 54.833 54.840 0.093 0.000 0.858 126 L CB 0.557 42.626 42.059 0.017 0.000 1.120 126 L HN 0.614 nan 8.230 nan 0.000 0.474 127 H N 1.001 120.059 119.070 -0.020 0.000 2.840 127 H HA 0.359 4.915 4.556 -0.000 0.000 0.340 127 H C 0.326 175.619 175.328 -0.058 0.000 1.004 127 H CA -0.421 55.617 56.048 -0.018 0.000 1.288 127 H CB 1.719 31.474 29.762 -0.011 0.000 1.607 127 H HN 0.684 nan 8.280 nan 0.000 0.522 128 G N 1.656 110.484 108.800 0.048 0.000 2.554 128 G HA2 0.335 4.294 3.960 -0.000 0.000 0.238 128 G HA3 0.335 4.294 3.960 -0.000 0.000 0.238 128 G C -0.860 173.850 174.900 -0.317 0.000 1.259 128 G CA -0.095 44.966 45.100 -0.064 0.000 0.843 128 G HN 0.470 nan 8.290 nan 0.000 0.582 129 L N 1.751 122.537 121.223 -0.728 0.000 2.436 129 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 129 L C -0.743 175.571 176.870 -0.926 0.000 0.974 129 L CA -0.669 53.784 54.840 -0.645 0.000 0.826 129 L CB 1.796 43.610 42.059 -0.408 0.000 1.291 129 L HN 0.746 nan 8.230 nan 0.000 0.406 130 H N 3.160 122.234 119.070 0.007 0.000 3.037 130 H HA 0.552 5.108 4.556 -0.000 0.000 0.355 130 H C -1.373 174.030 175.328 0.124 0.000 1.263 130 H CA -0.839 55.209 56.048 0.000 0.000 1.129 130 H CB 1.923 31.548 29.762 -0.228 0.000 1.861 130 H HN 0.294 nan 8.280 nan 0.000 0.546 131 V N 2.221 122.301 119.914 0.276 0.000 2.394 131 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 131 V C 0.260 176.569 176.094 0.359 0.000 1.031 131 V CA -0.441 62.001 62.300 0.236 0.000 0.881 131 V CB 0.994 32.894 31.823 0.129 0.000 0.982 131 V HN 0.654 nan 8.190 nan 0.000 0.451 132 H N 2.438 121.549 119.070 0.067 0.000 2.544 132 H HA 0.240 4.796 4.556 -0.000 0.000 0.342 132 H C 0.625 175.912 175.328 -0.067 0.000 1.185 132 H CA -0.630 55.462 56.048 0.073 0.000 1.264 132 H CB 2.064 31.888 29.762 0.102 0.000 1.607 132 H HN 0.649 nan 8.280 nan 0.000 0.550 133 Q N 1.398 121.169 119.800 -0.048 0.000 2.077 133 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 133 Q C -0.374 175.342 176.000 -0.473 0.000 0.989 133 Q CA 1.789 57.376 55.803 -0.360 0.000 0.853 133 Q CB 0.178 28.521 28.738 -0.658 0.000 0.907 133 Q HN 0.467 nan 8.270 nan 0.000 0.418 134 Y N -2.735 117.581 120.300 0.027 0.000 2.567 134 Y HA 0.503 5.053 4.550 0.000 0.000 0.333 134 Y C 1.004 176.901 175.900 -0.005 0.000 1.106 134 Y CA -0.698 57.399 58.100 -0.005 0.000 1.157 134 Y CB 1.354 39.822 38.460 0.014 0.000 1.277 134 Y HN -0.085 nan 8.280 nan 0.000 0.490 135 G N -0.584 108.307 108.800 0.152 0.000 3.277 135 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.243 135 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.243 135 G C -0.438 174.500 174.900 0.064 0.000 1.107 135 G CA -0.164 44.977 45.100 0.069 0.000 0.771 135 G HN 0.574 nan 8.290 nan 0.000 0.544 136 D N 1.316 121.768 120.400 0.087 0.000 2.346 136 D HA 0.054 4.694 4.640 -0.000 0.000 0.267 136 D C 1.179 177.496 176.300 0.030 0.000 1.320 136 D CA -0.141 53.877 54.000 0.030 0.000 0.951 136 D CB 0.332 41.116 40.800 -0.027 0.000 1.079 136 D HN 0.145 nan 8.370 nan 0.000 0.509 137 L N 3.206 124.441 121.223 0.019 0.000 2.629 137 L HA 0.031 4.370 4.340 -0.000 0.000 0.230 137 L C 2.181 179.056 176.870 0.008 0.000 1.151 137 L CA -0.195 54.656 54.840 0.017 0.000 0.924 137 L CB -0.182 41.886 42.059 0.014 0.000 1.137 137 L HN 0.297 nan 8.230 nan 0.000 0.457 138 T N 0.074 114.628 114.554 -0.000 0.000 2.649 138 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 138 T C 1.402 176.101 174.700 -0.001 0.000 1.036 138 T CA 1.865 63.962 62.100 -0.006 0.000 1.157 138 T CB -0.249 68.608 68.868 -0.017 0.000 0.861 138 T HN 0.462 nan 8.240 nan 0.000 0.445 139 N N 0.183 118.885 118.700 0.003 0.000 2.380 139 N HA 0.102 4.842 4.740 -0.000 0.000 0.255 139 N C -0.101 175.419 175.510 0.016 0.000 1.158 139 N CA -0.109 52.946 53.050 0.008 0.000 0.878 139 N CB -0.078 38.414 38.487 0.009 0.000 1.138 139 N HN 0.443 nan 8.380 nan 0.000 0.509 140 N N -1.249 117.460 118.700 0.015 0.000 1.259 140 N HA -0.270 4.470 4.740 -0.000 0.000 0.146 140 N C -0.064 175.460 175.510 0.024 0.000 0.871 140 N CA 1.207 54.267 53.050 0.017 0.000 0.962 140 N CB -1.014 37.483 38.487 0.017 0.000 1.203 140 N HN 0.132 nan 8.380 nan 0.000 0.552 141 c N 0.571 119.185 118.600 0.023 0.000 2.576 141 c HA 0.143 4.713 4.570 -0.000 0.000 0.267 141 c C 1.765 175.887 174.090 0.053 0.000 1.364 141 c CA 0.044 56.387 56.329 0.023 0.000 1.723 141 c CB -1.953 40.559 42.510 0.003 0.000 1.778 141 c HN 0.415 nan 8.230 nan 0.000 0.572 142 N N 1.304 120.036 118.700 0.053 0.000 2.409 142 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 142 N C 1.485 177.043 175.510 0.080 0.000 1.032 142 N CA 1.143 54.232 53.050 0.065 0.000 0.898 142 N CB 0.059 38.573 38.487 0.044 0.000 0.971 142 N HN 0.563 nan 8.380 nan 0.000 0.441 143 S N -0.701 115.042 115.700 0.071 0.000 2.556 143 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 143 S C 1.550 176.237 174.600 0.145 0.000 0.970 143 S CA -0.287 57.954 58.200 0.068 0.000 0.912 143 S CB -0.151 63.059 63.200 0.016 0.000 0.790 143 S HN 0.321 nan 8.310 nan 0.000 0.504 144 C N 2.116 121.525 119.300 0.182 0.000 2.491 144 C HA 0.455 4.915 4.460 -0.000 0.000 0.277 144 C C 1.884 177.112 174.990 0.397 0.000 1.455 144 C CA 0.232 59.404 59.018 0.257 0.000 1.758 144 C CB -1.983 25.846 27.740 0.149 0.000 1.745 144 C HN 0.900 nan 8.230 nan 0.000 0.558 145 G N 1.206 110.238 108.800 0.387 0.000 2.693 145 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.226 145 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.226 145 G C -0.533 174.473 174.900 0.177 0.000 1.354 145 G CA -0.353 44.945 45.100 0.329 0.000 0.873 145 G HN 0.372 nan 8.290 nan 0.000 0.562 146 N N -0.444 118.240 118.700 -0.028 0.000 2.538 146 N HA 0.365 5.105 4.740 -0.000 0.000 0.292 146 N C 0.264 175.532 175.510 -0.404 0.000 1.262 146 N CA -0.475 52.422 53.050 -0.256 0.000 0.976 146 N CB 0.020 38.379 38.487 -0.214 0.000 1.161 146 N HN 0.664 nan 8.380 nan 0.000 0.598 147 H N 0.153 118.851 119.070 -0.619 0.000 3.157 147 H HA -0.077 4.479 4.556 0.000 0.000 0.299 147 H C -0.043 175.163 175.328 -0.204 0.000 0.961 147 H CA -0.225 55.578 56.048 -0.408 0.000 1.428 147 H CB 0.060 29.714 29.762 -0.180 0.000 1.459 147 H HN 0.283 nan 8.280 nan 0.000 0.566 148 F N 4.852 124.745 119.950 -0.095 0.000 2.539 148 F HA -0.085 4.441 4.527 -0.000 0.000 0.393 148 F C 0.317 176.053 175.800 -0.107 0.000 1.032 148 F CA 0.119 58.052 58.000 -0.111 0.000 1.120 148 F CB -0.267 38.695 39.000 -0.063 0.000 1.014 148 F HN 0.539 nan 8.300 nan 0.000 0.546 149 N N 7.623 126.075 118.700 -0.415 0.000 2.725 149 N HA 0.253 4.993 4.740 -0.000 0.000 0.248 149 N C -2.237 173.024 175.510 -0.415 0.000 1.402 149 N CA -1.288 51.486 53.050 -0.460 0.000 0.766 149 N CB 0.958 39.126 38.487 -0.530 0.000 1.223 149 N HN 0.258 nan 8.380 nan 0.000 0.515 150 P HA -0.056 nan 4.420 nan 0.000 0.215 150 P C 0.405 177.593 177.300 -0.187 0.000 1.157 150 P CA 0.958 63.849 63.100 -0.348 0.000 0.863 150 P CB 0.269 31.719 31.700 -0.416 0.000 0.787 151 D N -1.069 119.227 120.400 -0.172 0.000 2.392 151 D HA -0.006 4.634 4.640 -0.000 0.000 0.228 151 D C 1.251 177.518 176.300 -0.054 0.000 1.003 151 D CA 1.263 55.212 54.000 -0.085 0.000 0.917 151 D CB -0.710 40.052 40.800 -0.063 0.000 0.890 151 D HN 0.184 nan 8.370 nan 0.000 0.532 152 G N 0.846 109.604 108.800 -0.070 0.000 2.323 152 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.292 152 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.292 152 G C 0.572 175.481 174.900 0.015 0.000 1.040 152 G CA 0.426 45.504 45.100 -0.037 0.000 0.942 152 G HN 0.605 nan 8.290 nan 0.000 0.506 153 A N -0.514 122.345 122.820 0.065 0.000 2.388 153 A HA 0.942 5.262 4.320 -0.000 0.000 0.280 153 A C 1.008 178.701 177.584 0.181 0.000 1.377 153 A CA 0.694 52.789 52.037 0.096 0.000 0.863 153 A CB 0.546 19.592 19.000 0.077 0.000 1.416 153 A HN 1.967 nan 8.150 nan 0.000 0.517 154 S N -2.007 113.735 115.700 0.069 0.000 2.648 154 S HA 0.511 4.981 4.470 -0.000 0.000 0.305 154 S C -0.397 173.995 174.600 -0.347 0.000 1.094 154 S CA -0.536 57.681 58.200 0.027 0.000 0.983 154 S CB 0.716 63.924 63.200 0.012 0.000 1.101 154 S HN 0.853 nan 8.310 nan 0.000 0.514 155 H N -0.012 118.708 119.070 -0.583 0.000 2.972 155 H HA 0.491 5.047 4.556 0.000 0.000 0.343 155 H C 0.559 175.703 175.328 -0.307 0.000 1.054 155 H CA 1.862 57.499 56.048 -0.685 0.000 1.412 155 H CB -0.037 29.566 29.762 -0.265 0.000 1.385 155 H HN 0.995 nan 8.280 nan 0.000 0.600 156 G N 1.719 110.052 108.800 -0.777 0.000 2.815 156 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 156 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 156 G C -0.451 174.168 174.900 -0.468 0.000 1.277 156 G CA -0.426 44.394 45.100 -0.466 0.000 0.795 156 G HN 0.884 nan 8.290 nan 0.000 0.528 157 G N -0.965 107.689 108.800 -0.242 0.000 2.491 157 G HA2 0.568 4.528 3.960 -0.000 0.000 0.327 157 G HA3 0.568 4.528 3.960 -0.000 0.000 0.327 157 G C -1.626 173.201 174.900 -0.122 0.000 1.189 157 G CA -1.074 43.927 45.100 -0.165 0.000 0.956 157 G HN 0.288 nan 8.290 nan 0.000 0.491 158 P HA -0.148 nan 4.420 nan 0.000 0.214 158 P C 1.527 178.795 177.300 -0.055 0.000 1.163 158 P CA 1.484 64.545 63.100 -0.066 0.000 0.889 158 P CB 0.182 31.844 31.700 -0.063 0.000 0.790 159 Q N -1.200 118.569 119.800 -0.051 0.000 2.515 159 Q HA -0.006 4.334 4.340 -0.000 0.000 0.212 159 Q C 0.326 176.300 176.000 -0.044 0.000 0.970 159 Q CA 0.280 56.059 55.803 -0.040 0.000 0.941 159 Q CB -0.392 28.326 28.738 -0.033 0.000 0.998 159 Q HN 0.344 nan 8.270 nan 0.000 0.518 160 D N -0.352 120.011 120.400 -0.061 0.000 2.344 160 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 160 D C 0.929 177.196 176.300 -0.055 0.000 1.134 160 D CA 0.210 54.171 54.000 -0.065 0.000 0.930 160 D CB 1.482 42.224 40.800 -0.096 0.000 1.175 160 D HN 0.087 nan 8.370 nan 0.000 0.437 161 S N 0.580 116.252 115.700 -0.046 0.000 2.398 161 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 161 S C 0.827 175.402 174.600 -0.042 0.000 1.046 161 S CA 0.067 58.246 58.200 -0.035 0.000 0.953 161 S CB -0.029 63.157 63.200 -0.025 0.000 0.856 161 S HN 0.426 nan 8.310 nan 0.000 0.506 162 D N 2.852 123.223 120.400 -0.048 0.000 2.545 162 D HA 0.281 4.921 4.640 -0.000 0.000 0.227 162 D C -0.068 176.179 176.300 -0.089 0.000 1.150 162 D CA -0.243 53.727 54.000 -0.050 0.000 1.046 162 D CB -0.374 40.401 40.800 -0.042 0.000 1.098 162 D HN 0.589 nan 8.370 nan 0.000 0.502 163 R N 0.264 120.711 120.500 -0.088 0.000 2.774 163 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 163 R C -0.715 175.558 176.300 -0.045 0.000 1.000 163 R CA -0.888 55.122 56.100 -0.151 0.000 0.906 163 R CB 0.506 30.709 30.300 -0.162 0.000 1.227 163 R HN 0.120 nan 8.270 nan 0.000 0.468 164 H N 1.315 120.367 119.070 -0.029 0.000 2.897 164 H HA 0.116 4.672 4.556 -0.000 0.000 0.347 164 H C 0.619 175.912 175.328 -0.058 0.000 1.068 164 H CA -0.558 55.471 56.048 -0.032 0.000 1.426 164 H CB 1.095 30.897 29.762 0.066 0.000 1.410 164 H HN 0.387 nan 8.280 nan 0.000 0.597 165 R N 2.646 123.140 120.500 -0.011 0.000 2.159 165 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 165 R C 1.786 178.137 176.300 0.086 0.000 1.131 165 R CA 1.214 57.290 56.100 -0.040 0.000 0.982 165 R CB -0.318 29.852 30.300 -0.217 0.000 0.868 165 R HN 0.753 nan 8.270 nan 0.000 0.453 166 G N 1.067 109.963 108.800 0.160 0.000 3.141 166 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 166 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 166 G C -0.347 174.650 174.900 0.162 0.000 1.170 166 G CA -0.287 44.947 45.100 0.223 0.000 0.769 166 G HN 0.103 nan 8.290 nan 0.000 0.546 167 D N 1.301 121.780 120.400 0.132 0.000 2.435 167 D HA 0.154 4.794 4.640 -0.000 0.000 0.230 167 D C 1.244 177.564 176.300 0.033 0.000 1.215 167 D CA -0.096 53.976 54.000 0.120 0.000 0.947 167 D CB 1.184 41.989 40.800 0.008 0.000 1.048 167 D HN 0.153 nan 8.370 nan 0.000 0.512 168 L N 1.247 122.467 121.223 -0.005 0.000 2.645 168 L HA 0.149 4.489 4.340 -0.000 0.000 0.235 168 L C 1.684 178.470 176.870 -0.141 0.000 1.150 168 L CA -0.218 54.569 54.840 -0.089 0.000 0.911 168 L CB -0.724 41.256 42.059 -0.132 0.000 1.077 168 L HN 0.472 nan 8.230 nan 0.000 0.438 169 G N 0.890 109.639 108.800 -0.085 0.000 2.574 169 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.286 169 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.286 169 G C 0.054 174.877 174.900 -0.128 0.000 1.212 169 G CA -0.068 44.990 45.100 -0.071 0.000 0.979 169 G HN 0.365 nan 8.290 nan 0.000 0.557 170 N N -0.971 117.663 118.700 -0.110 0.000 2.502 170 N HA 0.686 5.426 4.740 -0.000 0.000 0.280 170 N C -0.792 174.612 175.510 -0.178 0.000 1.223 170 N CA -0.075 52.907 53.050 -0.114 0.000 0.966 170 N CB 1.945 40.406 38.487 -0.044 0.000 1.203 170 N HN 0.608 nan 8.380 nan 0.000 0.565 171 V N 0.615 120.455 119.914 -0.124 0.000 2.777 171 V HA 0.301 4.420 4.120 -0.000 0.000 0.306 171 V C -0.503 175.601 176.094 0.017 0.000 1.112 171 V CA -0.767 61.457 62.300 -0.126 0.000 0.917 171 V CB 2.593 34.269 31.823 -0.245 0.000 1.018 171 V HN 0.602 nan 8.190 nan 0.000 0.426 172 R N 3.850 124.376 120.500 0.043 0.000 2.255 172 R HA 0.769 5.109 4.340 -0.000 0.000 0.326 172 R C -0.205 176.133 176.300 0.064 0.000 0.986 172 R CA -0.247 55.894 56.100 0.067 0.000 0.847 172 R CB 1.400 31.729 30.300 0.047 0.000 1.111 172 R HN 0.844 nan 8.270 nan 0.000 0.452 173 A N 5.017 127.874 122.820 0.062 0.000 2.316 173 A HA 0.182 4.502 4.320 -0.000 0.000 0.311 173 A C -0.470 177.131 177.584 0.029 0.000 1.339 173 A CA -0.832 51.214 52.037 0.013 0.000 0.960 173 A CB 0.050 19.013 19.000 -0.063 0.000 1.152 173 A HN 0.927 nan 8.150 nan 0.000 0.547 174 D N 2.612 123.023 120.400 0.019 0.000 2.352 174 D HA 0.203 4.843 4.640 -0.000 0.000 0.238 174 D C 1.349 177.658 176.300 0.013 0.000 1.286 174 D CA 0.209 54.219 54.000 0.017 0.000 0.923 174 D CB 0.411 41.217 40.800 0.009 0.000 1.146 174 D HN 0.425 nan 8.370 nan 0.000 0.471 175 A N 0.652 123.480 122.820 0.013 0.000 1.954 175 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 175 A C 1.698 179.286 177.584 0.007 0.000 1.199 175 A CA 2.178 54.222 52.037 0.011 0.000 0.657 175 A CB -0.845 18.160 19.000 0.008 0.000 0.823 175 A HN 0.692 nan 8.150 nan 0.000 0.463 176 D N -1.222 119.179 120.400 0.001 0.000 2.392 176 D HA 0.141 4.781 4.640 -0.000 0.000 0.228 176 D C 1.459 177.754 176.300 -0.009 0.000 1.003 176 D CA 1.173 55.171 54.000 -0.004 0.000 0.917 176 D CB -0.307 40.488 40.800 -0.009 0.000 0.890 176 D HN 0.735 nan 8.370 nan 0.000 0.532 177 G N 1.758 110.554 108.800 -0.008 0.000 2.168 177 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 177 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 177 G C 0.465 175.341 174.900 -0.040 0.000 0.977 177 G CA 0.187 45.275 45.100 -0.021 0.000 0.659 177 G HN 0.405 nan 8.290 nan 0.000 0.533 178 R N 0.329 120.812 120.500 -0.029 0.000 2.294 178 R HA 0.664 5.004 4.340 -0.000 0.000 0.319 178 R C 0.113 176.399 176.300 -0.023 0.000 0.984 178 R CA 0.123 56.203 56.100 -0.034 0.000 0.861 178 R CB 0.771 31.052 30.300 -0.031 0.000 1.104 178 R HN 0.532 nan 8.270 nan 0.000 0.451 179 A N 6.899 129.707 122.820 -0.021 0.000 2.256 179 A HA 0.466 4.785 4.320 -0.000 0.000 0.317 179 A C -0.523 177.079 177.584 0.031 0.000 1.318 179 A CA -0.651 51.408 52.037 0.037 0.000 0.894 179 A CB 0.338 19.372 19.000 0.058 0.000 1.165 179 A HN 0.737 nan 8.150 nan 0.000 0.525 180 I N 3.393 123.973 120.570 0.016 0.000 2.465 180 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 180 I C -0.733 175.368 176.117 -0.027 0.000 1.014 180 I CA -0.596 60.633 61.300 -0.120 0.000 1.093 180 I CB 1.708 39.646 38.000 -0.104 0.000 1.267 180 I HN 0.751 nan 8.210 nan 0.000 0.431 181 F N 4.144 124.054 119.950 -0.066 0.000 2.741 181 F HA 0.760 5.287 4.527 -0.000 0.000 0.313 181 F C -1.157 174.593 175.800 -0.083 0.000 1.153 181 F CA -1.217 56.742 58.000 -0.068 0.000 0.931 181 F CB 1.582 40.539 39.000 -0.072 0.000 1.335 181 F HN 0.409 nan 8.300 nan 0.000 0.460 182 R N 2.829 123.460 120.500 0.219 0.000 2.515 182 R HA 0.779 5.119 4.340 -0.000 0.000 0.278 182 R C -1.980 174.389 176.300 0.115 0.000 1.107 182 R CA -0.728 55.437 56.100 0.108 0.000 0.945 182 R CB 2.030 32.332 30.300 0.004 0.000 1.219 182 R HN 1.089 nan 8.270 nan 0.000 0.434 183 M N 0.812 120.461 119.600 0.083 0.000 2.569 183 M HA 0.467 4.947 4.480 -0.000 0.000 0.279 183 M C -1.326 174.979 176.300 0.009 0.000 1.253 183 M CA -0.860 54.458 55.300 0.030 0.000 0.867 183 M CB 2.535 35.135 32.600 0.000 0.000 1.727 183 M HN 0.582 nan 8.290 nan 0.000 0.467 184 E N 1.564 121.767 120.200 0.004 0.000 3.167 184 E HA 0.143 4.493 4.350 -0.000 0.000 0.212 184 E C -1.350 175.255 176.600 0.007 0.000 1.143 184 E CA -0.294 56.111 56.400 0.009 0.000 1.002 184 E CB 0.608 30.315 29.700 0.011 0.000 1.315 184 E HN 0.709 nan 8.360 nan 0.000 0.422 185 D N 2.510 122.915 120.400 0.008 0.000 2.425 185 D HA -0.066 4.574 4.640 -0.000 0.000 0.247 185 D C -0.086 176.220 176.300 0.010 0.000 1.147 185 D CA 0.385 54.389 54.000 0.007 0.000 0.879 185 D CB 0.903 41.713 40.800 0.016 0.000 1.179 185 D HN 0.567 nan 8.370 nan 0.000 0.456 186 E N 2.384 122.587 120.200 0.005 0.000 3.105 186 E HA 0.116 4.466 4.350 -0.000 0.000 0.219 186 E C 0.436 177.038 176.600 0.004 0.000 1.064 186 E CA -0.287 56.118 56.400 0.009 0.000 1.342 186 E CB 0.667 30.378 29.700 0.018 0.000 1.295 186 E HN 0.457 nan 8.360 nan 0.000 0.438 187 Q N 0.362 120.157 119.800 -0.009 0.000 1.985 187 Q HA 0.197 4.537 4.340 -0.000 0.000 0.221 187 Q C -0.690 175.290 176.000 -0.033 0.000 0.728 187 Q CA -0.166 55.630 55.803 -0.012 0.000 0.882 187 Q CB 0.894 29.627 28.738 -0.008 0.000 1.203 187 Q HN 0.385 nan 8.270 nan 0.000 0.441 188 L N 2.861 124.063 121.223 -0.034 0.000 2.262 188 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 188 L C -1.323 175.442 176.870 -0.175 0.000 1.035 188 L CA -0.166 54.648 54.840 -0.044 0.000 0.820 188 L CB 0.737 42.825 42.059 0.048 0.000 1.204 188 L HN -0.189 nan 8.230 nan 0.000 0.424 189 K N 3.945 124.095 120.400 -0.416 0.000 2.164 189 K HA 0.324 4.644 4.320 -0.000 0.000 0.258 189 K C 0.944 177.121 176.600 -0.706 0.000 0.951 189 K CA -0.678 55.112 56.287 -0.829 0.000 0.844 189 K CB 1.936 33.229 32.500 -2.012 0.000 1.099 189 K HN 0.351 nan 8.250 nan 0.000 0.435 190 V N 0.810 120.455 119.914 -0.448 0.000 2.453 190 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 190 V C 1.810 177.794 176.094 -0.184 0.000 1.068 190 V CA 2.174 64.329 62.300 -0.240 0.000 1.070 190 V CB -0.623 31.186 31.823 -0.023 0.000 0.664 190 V HN 0.916 nan 8.190 nan 0.000 0.461 191 W N 0.196 121.483 121.300 -0.022 0.000 2.800 191 W HA 0.078 4.738 4.660 -0.000 0.000 0.249 191 W C 1.528 178.031 176.519 -0.026 0.000 1.294 191 W CA 0.760 58.092 57.345 -0.022 0.000 1.402 191 W CB -0.521 28.941 29.460 0.002 0.000 1.126 191 W HN 0.237 nan 8.180 nan 0.000 0.652 192 D N 0.666 120.826 120.400 -0.400 0.000 2.366 192 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 192 D C 1.821 177.964 176.300 -0.262 0.000 1.022 192 D CA 1.452 55.356 54.000 -0.160 0.000 0.868 192 D CB 0.319 41.017 40.800 -0.169 0.000 0.953 192 D HN 0.128 nan 8.370 nan 0.000 0.514 193 V N -0.397 119.308 119.914 -0.348 0.000 3.380 193 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 193 V C 0.827 176.693 176.094 -0.379 0.000 1.434 193 V CA -0.596 61.429 62.300 -0.457 0.000 1.075 193 V CB -0.885 30.667 31.823 -0.452 0.000 0.954 193 V HN 0.117 nan 8.190 nan 0.000 0.444 194 I N -0.617 119.796 120.570 -0.262 0.000 2.696 194 I HA 0.731 4.901 4.170 -0.000 0.000 0.284 194 I C 1.369 177.396 176.117 -0.151 0.000 1.129 194 I CA 0.692 61.878 61.300 -0.189 0.000 1.410 194 I CB 0.522 38.463 38.000 -0.098 0.000 1.399 194 I HN 0.427 nan 8.210 nan 0.000 0.579 195 G N 4.171 112.903 108.800 -0.113 0.000 2.225 195 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 195 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 195 G C 0.617 175.470 174.900 -0.077 0.000 0.988 195 G CA 0.288 45.346 45.100 -0.070 0.000 0.625 195 G HN 0.790 nan 8.290 nan 0.000 0.527 196 R N 0.262 120.670 120.500 -0.153 0.000 2.515 196 R HA 0.751 5.091 4.340 -0.000 0.000 0.209 196 R C 0.574 176.821 176.300 -0.089 0.000 1.255 196 R CA 0.232 56.239 56.100 -0.155 0.000 1.006 196 R CB 0.443 30.547 30.300 -0.326 0.000 1.839 196 R HN 0.689 nan 8.270 nan 0.000 0.514 197 S N -0.320 115.343 115.700 -0.061 0.000 2.556 197 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 197 S C -1.446 173.160 174.600 0.011 0.000 1.135 197 S CA -0.943 57.247 58.200 -0.017 0.000 0.858 197 S CB 1.579 64.782 63.200 0.005 0.000 1.114 197 S HN 0.266 nan 8.310 nan 0.000 0.468 198 L N 2.064 123.310 121.223 0.038 0.000 2.317 198 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 198 L C -1.218 175.660 176.870 0.012 0.000 1.024 198 L CA -0.808 54.082 54.840 0.084 0.000 0.810 198 L CB 0.944 43.117 42.059 0.190 0.000 1.240 198 L HN 0.833 nan 8.230 nan 0.000 0.427 199 I N 5.665 126.223 120.570 -0.020 0.000 2.607 199 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 199 I C -0.716 175.400 176.117 -0.002 0.000 1.129 199 I CA -0.653 60.614 61.300 -0.056 0.000 1.042 199 I CB 2.019 39.874 38.000 -0.241 0.000 1.242 199 I HN 0.476 nan 8.210 nan 0.000 0.421 200 I N 2.281 122.863 120.570 0.020 0.000 2.498 200 I HA 0.550 4.719 4.170 -0.000 0.000 0.301 200 I C -0.633 175.549 176.117 0.108 0.000 0.984 200 I CA -0.714 60.611 61.300 0.042 0.000 1.204 200 I CB 1.196 39.222 38.000 0.042 0.000 1.362 200 I HN 0.376 nan 8.210 nan 0.000 0.471 201 D N 2.799 123.292 120.400 0.157 0.000 2.487 201 D HA 0.156 4.796 4.640 -0.000 0.000 0.262 201 D C 0.731 177.132 176.300 0.167 0.000 1.130 201 D CA -0.551 53.548 54.000 0.165 0.000 1.038 201 D CB 1.394 42.309 40.800 0.192 0.000 1.142 201 D HN 0.681 nan 8.370 nan 0.000 0.575 202 E N -0.208 120.043 120.200 0.085 0.000 2.021 202 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 202 E C 0.726 177.208 176.600 -0.197 0.000 1.015 202 E CA 1.317 57.731 56.400 0.025 0.000 0.824 202 E CB 0.051 29.752 29.700 0.003 0.000 0.762 202 E HN 0.476 nan 8.360 nan 0.000 0.454 203 G N -0.458 108.223 108.800 -0.199 0.000 3.176 203 G HA2 0.219 4.179 3.960 -0.000 0.000 0.272 203 G HA3 0.219 4.179 3.960 -0.000 0.000 0.272 203 G C -1.342 173.441 174.900 -0.194 0.000 1.349 203 G CA -0.620 44.286 45.100 -0.323 0.000 0.953 203 G HN 0.244 nan 8.290 nan 0.000 0.559 204 E N 0.284 120.393 120.200 -0.152 0.000 2.452 204 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 204 E C -0.757 175.845 176.600 0.002 0.000 0.987 204 E CA -0.165 56.200 56.400 -0.058 0.000 0.926 204 E CB 0.524 30.197 29.700 -0.044 0.000 0.934 204 E HN 0.306 nan 8.360 nan 0.000 0.452 205 D N 3.477 123.913 120.400 0.061 0.000 2.312 205 D HA -0.030 4.610 4.640 -0.000 0.000 0.252 205 D C -0.173 176.193 176.300 0.110 0.000 1.150 205 D CA -0.389 53.702 54.000 0.152 0.000 0.870 205 D CB 0.960 41.915 40.800 0.258 0.000 1.153 205 D HN 0.509 nan 8.370 nan 0.000 0.457 206 D N 3.567 124.029 120.400 0.103 0.000 2.413 206 D HA 0.002 4.642 4.640 -0.000 0.000 0.237 206 D C 0.862 177.216 176.300 0.091 0.000 1.171 206 D CA -0.330 53.712 54.000 0.070 0.000 0.839 206 D CB -0.761 40.060 40.800 0.035 0.000 0.950 206 D HN 0.504 nan 8.370 nan 0.000 0.499 207 L N -0.421 120.877 121.223 0.126 0.000 3.936 207 L HA -0.272 4.068 4.340 -0.000 0.000 0.453 207 L C 1.464 178.337 176.870 0.004 0.000 1.158 207 L CA 0.350 55.202 54.840 0.019 0.000 0.831 207 L CB -2.239 39.804 42.059 -0.027 0.000 1.746 207 L HN 0.498 nan 8.230 nan 0.000 0.912 208 G N -0.072 108.831 108.800 0.171 0.000 2.180 208 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 208 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 208 G C 0.841 175.775 174.900 0.057 0.000 0.989 208 G CA 0.863 46.041 45.100 0.131 0.000 0.692 208 G HN 0.649 nan 8.290 nan 0.000 0.526 209 R N -0.380 120.149 120.500 0.048 0.000 2.577 209 R HA 0.327 4.667 4.340 -0.000 0.000 0.344 209 R C 2.083 178.405 176.300 0.037 0.000 1.037 209 R CA 0.363 56.480 56.100 0.030 0.000 1.102 209 R CB 0.593 30.900 30.300 0.012 0.000 1.313 209 R HN 0.241 nan 8.270 nan 0.000 0.561 210 G N 0.184 109.016 108.800 0.053 0.000 2.985 210 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 210 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 210 G C 0.970 175.916 174.900 0.077 0.000 1.165 210 G CA 0.320 45.453 45.100 0.055 0.000 0.776 210 G HN 0.372 nan 8.290 nan 0.000 0.541 211 G N 0.227 109.069 108.800 0.070 0.000 2.341 211 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 211 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 211 G C 0.099 175.052 174.900 0.088 0.000 1.021 211 G CA 0.565 45.700 45.100 0.060 0.000 0.905 211 G HN 0.780 nan 8.290 nan 0.000 0.508 212 H N -0.397 118.673 119.070 0.000 0.000 2.529 212 H HA 0.405 4.961 4.556 -0.000 0.000 0.348 212 H C -1.546 173.776 175.328 -0.010 0.000 1.152 212 H CA -1.691 54.354 56.048 -0.005 0.000 1.202 212 H CB 2.144 31.902 29.762 -0.006 0.000 1.562 212 H HN -0.034 nan 8.280 nan 0.000 0.515 213 P HA -0.156 nan 4.420 nan 0.000 0.218 213 P C 1.146 178.466 177.300 0.033 0.000 1.147 213 P CA 1.369 64.377 63.100 -0.153 0.000 0.827 213 P CB 0.229 31.769 31.700 -0.267 0.000 0.778 214 L N -2.628 118.772 121.223 0.294 0.000 2.616 214 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 214 L C 2.144 179.062 176.870 0.080 0.000 1.110 214 L CA 0.199 55.145 54.840 0.176 0.000 0.884 214 L CB -0.488 41.675 42.059 0.173 0.000 1.115 214 L HN -0.109 nan 8.230 nan 0.000 0.481 215 S N 0.558 116.340 115.700 0.136 0.000 2.368 215 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 215 S C 1.842 176.502 174.600 0.099 0.000 1.044 215 S CA 1.484 59.741 58.200 0.095 0.000 1.062 215 S CB -0.132 63.132 63.200 0.107 0.000 0.931 215 S HN 0.312 nan 8.310 nan 0.000 0.440 216 K N 0.667 121.113 120.400 0.076 0.000 2.486 216 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 216 K C 1.665 178.313 176.600 0.080 0.000 1.033 216 K CA 0.380 56.714 56.287 0.077 0.000 1.004 216 K CB -0.214 32.313 32.500 0.044 0.000 0.798 216 K HN 0.469 nan 8.250 nan 0.000 0.495 217 I N -0.138 120.441 120.570 0.016 0.000 2.726 217 I HA -0.114 4.055 4.170 -0.000 0.000 0.243 217 I C 1.969 177.956 176.117 -0.217 0.000 1.082 217 I CA 1.329 62.612 61.300 -0.028 0.000 1.447 217 I CB -0.154 37.806 38.000 -0.067 0.000 1.250 217 I HN 0.071 nan 8.210 nan 0.000 0.453 218 T N -3.144 111.164 114.554 -0.410 0.000 2.955 218 T HA 0.376 4.726 4.350 -0.000 0.000 0.251 218 T C 1.433 175.586 174.700 -0.911 0.000 1.002 218 T CA 0.549 62.205 62.100 -0.740 0.000 0.970 218 T CB 1.127 69.688 68.868 -0.510 0.000 1.091 218 T HN 0.496 nan 8.240 nan 0.000 0.495 219 G N 2.068 110.567 108.800 -0.501 0.000 2.159 219 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 219 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 219 G C 0.320 175.170 174.900 -0.083 0.000 0.986 219 G CA 0.179 45.200 45.100 -0.131 0.000 0.651 219 G HN 0.859 nan 8.290 nan 0.000 0.523 220 N N -0.630 117.975 118.700 -0.157 0.000 2.721 220 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 220 N C 1.184 176.616 175.510 -0.130 0.000 1.072 220 N CA 1.551 54.477 53.050 -0.207 0.000 0.710 220 N CB -1.291 36.953 38.487 -0.405 0.000 0.993 220 N HN 0.612 nan 8.380 nan 0.000 0.547 221 S N -0.855 114.815 115.700 -0.049 0.000 2.555 221 S HA 0.314 4.784 4.470 -0.000 0.000 0.230 221 S C 1.397 176.000 174.600 0.004 0.000 0.978 221 S CA 0.736 58.953 58.200 0.029 0.000 0.934 221 S CB -0.305 63.009 63.200 0.191 0.000 0.766 221 S HN 1.091 nan 8.310 nan 0.000 0.533 222 G N 1.580 110.364 108.800 -0.027 0.000 2.527 222 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 222 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 222 G C -0.451 174.462 174.900 0.022 0.000 1.291 222 G CA -0.282 44.808 45.100 -0.017 0.000 0.904 222 G HN 0.418 nan 8.290 nan 0.000 0.577 223 E N 0.523 120.740 120.200 0.028 0.000 2.354 223 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 223 E C 0.650 177.293 176.600 0.071 0.000 1.036 223 E CA -0.532 55.895 56.400 0.046 0.000 0.876 223 E CB 0.344 30.065 29.700 0.035 0.000 1.009 223 E HN 0.465 nan 8.360 nan 0.000 0.416 224 R N 3.860 124.406 120.500 0.077 0.000 2.296 224 R HA 0.096 4.436 4.340 -0.000 0.000 0.323 224 R C 0.201 176.535 176.300 0.057 0.000 1.067 224 R CA -0.149 55.997 56.100 0.076 0.000 0.946 224 R CB 0.107 30.443 30.300 0.059 0.000 0.991 224 R HN 0.439 nan 8.270 nan 0.000 0.448 225 L N -0.310 120.952 121.223 0.065 0.000 2.808 225 L HA 0.574 4.914 4.340 -0.000 0.000 0.246 225 L C 0.139 177.031 176.870 0.037 0.000 1.153 225 L CA -0.186 54.686 54.840 0.054 0.000 0.956 225 L CB 0.518 42.620 42.059 0.072 0.000 1.270 225 L HN 0.510 nan 8.230 nan 0.000 0.528 226 A N 0.074 122.911 122.820 0.029 0.000 2.547 226 A HA 0.678 4.998 4.320 -0.000 0.000 0.300 226 A C -0.729 176.858 177.584 0.005 0.000 1.061 226 A CA -0.249 51.798 52.037 0.017 0.000 0.808 226 A CB 0.213 19.224 19.000 0.017 0.000 1.304 226 A HN 0.547 nan 8.150 nan 0.000 0.393 227 c N 0.237 118.837 118.600 0.000 0.000 3.086 227 c HA 1.047 5.617 4.570 -0.000 0.000 0.311 227 c C 0.217 174.311 174.090 0.007 0.000 1.260 227 c CA -0.011 56.312 56.329 -0.010 0.000 1.426 227 c CB 1.226 43.711 42.510 -0.041 0.000 1.826 227 c HN 2.203 nan 8.230 nan 0.000 0.474 228 G N 1.126 109.936 108.800 0.017 0.000 2.667 228 G HA2 0.676 4.636 3.960 -0.000 0.000 0.298 228 G HA3 0.676 4.636 3.960 -0.000 0.000 0.298 228 G C -1.171 173.743 174.900 0.022 0.000 1.377 228 G CA -0.867 44.249 45.100 0.026 0.000 0.964 228 G HN 0.985 nan 8.290 nan 0.000 0.493 229 I N 1.864 122.443 120.570 0.015 0.000 2.452 229 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 229 I C 0.338 176.449 176.117 -0.011 0.000 1.079 229 I CA -0.197 61.102 61.300 -0.001 0.000 1.387 229 I CB 0.949 38.949 38.000 0.001 0.000 1.404 229 I HN 0.221 nan 8.210 nan 0.000 0.522 230 I N 6.807 127.344 120.570 -0.055 0.000 2.574 230 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 230 I C 0.814 176.872 176.117 -0.097 0.000 1.131 230 I CA 0.222 61.455 61.300 -0.113 0.000 1.352 230 I CB -0.045 37.777 38.000 -0.297 0.000 1.431 230 I HN 0.648 nan 8.210 nan 0.000 0.543 231 A N 7.451 130.247 122.820 -0.040 0.000 2.281 231 A HA 0.662 4.982 4.320 -0.000 0.000 0.329 231 A C 0.084 177.660 177.584 -0.014 0.000 1.122 231 A CA -0.825 51.198 52.037 -0.024 0.000 0.850 231 A CB 0.815 19.814 19.000 -0.001 0.000 1.207 231 A HN 0.683 nan 8.150 nan 0.000 0.495 232 R N 0.665 121.162 120.500 -0.006 0.000 2.389 232 R HA 0.456 4.796 4.340 -0.000 0.000 0.295 232 R C -0.153 176.160 176.300 0.022 0.000 1.075 232 R CA 0.173 56.279 56.100 0.009 0.000 1.005 232 R CB 0.938 31.245 30.300 0.013 0.000 0.987 232 R HN 0.621 nan 8.270 nan 0.000 0.452 233 S N 0.598 116.318 115.700 0.034 0.000 2.704 233 S HA 0.744 5.214 4.470 -0.000 0.000 0.296 233 S C -0.739 173.882 174.600 0.035 0.000 1.138 233 S CA -0.587 57.634 58.200 0.035 0.000 0.875 233 S CB 1.638 64.864 63.200 0.044 0.000 1.151 233 S HN 0.669 nan 8.310 nan 0.000 0.500 234 A N 0.000 122.837 122.820 0.029 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 52.053 52.037 0.027 0.000 0.836 234 A CB 0.000 19.012 19.000 0.020 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486