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 1ng0_1_B DATA FIRST_RESID 62 DATA SEQUENCE DWFDTGMITS YLGGFQRTAG TTDSQVFIVS PAALDRVGTI AKAYALWRPK DATA SEQUENCE HWEIVYLPRC STQTDGSIEM GFLLDYADSV PTNTRTMASS TSFTTSNVWG DATA SEQUENCE GGDGSSLLHT SMKSMGNAVT SALPCDEFSN KWFKLSWSTP EESENAHLTD DATA SEQUENCE TYVPARFVVR SDFPVVTADQ PGHLWLRSRI LLKGSVSPST NL 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 62 D HA 0.000 nan 4.640 nan 0.000 0.175 62 D C 0.000 176.027 176.300 -0.455 0.000 2.045 62 D CA 0.000 53.734 54.000 -0.444 0.000 0.868 62 D CB 0.000 40.540 40.800 -0.433 0.000 0.688 63 W N 0.821 121.850 121.300 -0.452 0.000 2.703 63 W HA 0.806 5.466 4.660 0.000 0.000 0.359 63 W C -1.206 174.838 176.519 -0.791 0.000 1.168 63 W CA -1.430 55.685 57.345 -0.383 0.000 1.177 63 W CB -0.068 29.425 29.460 0.054 0.000 1.434 63 W HN -0.184 nan 8.180 nan 0.000 0.618 64 F N 1.212 121.437 119.950 0.458 0.000 2.529 64 F HA 0.259 4.786 4.527 0.000 0.000 0.320 64 F C -0.143 175.802 175.800 0.243 0.000 1.118 64 F CA -0.983 57.183 58.000 0.276 0.000 0.915 64 F CB 1.587 40.634 39.000 0.078 0.000 1.161 64 F HN 0.245 nan 8.300 nan 0.000 0.445 65 D N 1.334 121.960 120.400 0.378 0.000 2.280 65 D HA 0.140 4.780 4.640 0.000 0.000 0.236 65 D C 1.042 177.464 176.300 0.203 0.000 1.082 65 D CA -0.010 54.148 54.000 0.262 0.000 0.834 65 D CB 1.865 42.816 40.800 0.251 0.000 1.100 65 D HN 0.724 nan 8.370 nan 0.000 0.486 66 T N 0.912 115.566 114.554 0.166 0.000 2.985 66 T HA 0.261 4.611 4.350 0.000 0.000 0.266 66 T C 1.162 175.931 174.700 0.114 0.000 1.076 66 T CA 0.728 62.910 62.100 0.138 0.000 1.135 66 T CB -0.221 68.725 68.868 0.131 0.000 0.890 66 T HN 0.721 nan 8.240 nan 0.000 0.480 67 G N 1.646 110.512 108.800 0.110 0.000 2.796 67 G HA2 -0.088 3.872 3.960 0.000 0.000 0.571 67 G HA3 -0.088 3.872 3.960 0.000 0.000 0.571 67 G C -0.421 174.519 174.900 0.067 0.000 1.370 67 G CA -0.477 44.672 45.100 0.080 0.000 0.856 67 G HN 0.448 nan 8.290 nan 0.000 0.538 68 M N 0.051 119.674 119.600 0.038 0.000 2.219 68 M HA 0.449 4.929 4.480 0.000 0.000 0.353 68 M C 0.615 176.932 176.300 0.028 0.000 1.304 68 M CA 0.594 55.910 55.300 0.026 0.000 1.115 68 M CB -0.006 32.587 32.600 -0.011 0.000 1.664 68 M HN 0.436 nan 8.290 nan 0.000 0.459 69 I N 1.820 122.402 120.570 0.022 0.000 2.619 69 I HA 0.278 4.448 4.170 0.000 0.000 0.292 69 I C -0.191 175.925 176.117 -0.001 0.000 1.100 69 I CA -0.595 60.717 61.300 0.019 0.000 1.043 69 I CB 2.648 40.667 38.000 0.032 0.000 1.239 69 I HN 0.496 nan 8.210 nan 0.000 0.420 70 T N 3.820 118.385 114.554 0.018 0.000 2.799 70 T HA 0.469 4.819 4.350 0.000 0.000 0.286 70 T C -0.290 174.470 174.700 0.100 0.000 0.973 70 T CA -0.383 61.741 62.100 0.040 0.000 1.035 70 T CB 1.116 69.995 68.868 0.019 0.000 0.932 70 T HN 0.504 nan 8.240 nan 0.000 0.469 71 S N 1.682 117.463 115.700 0.134 0.000 2.548 71 S HA 0.424 4.894 4.470 0.000 0.000 0.286 71 S C -1.418 173.346 174.600 0.272 0.000 1.098 71 S CA -0.755 57.541 58.200 0.160 0.000 0.930 71 S CB 1.148 64.354 63.200 0.010 0.000 1.070 71 S HN 0.658 nan 8.310 nan 0.000 0.480 72 Y N 2.845 123.187 120.300 0.069 0.000 2.393 72 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 72 Y C 0.535 176.279 175.900 -0.260 0.000 1.029 72 Y CA -0.750 57.167 58.100 -0.304 0.000 1.239 72 Y CB 0.488 38.743 38.460 -0.341 0.000 1.170 72 Y HN 0.602 nan 8.280 nan 0.000 0.515 73 L N 4.781 125.591 121.223 -0.688 0.000 2.307 73 L HA 0.439 4.779 4.340 0.000 0.000 0.211 73 L C 0.882 177.354 176.870 -0.664 0.000 1.099 73 L CA 1.422 55.923 54.840 -0.565 0.000 0.816 73 L CB -0.451 41.271 42.059 -0.562 0.000 0.952 73 L HN 0.941 nan 8.230 nan 0.000 0.455 74 G N -2.678 105.336 108.800 -1.310 0.000 2.359 74 G HA2 0.332 4.292 3.960 0.000 0.000 0.314 74 G HA3 0.332 4.292 3.960 0.000 0.000 0.314 74 G C -0.476 174.141 174.900 -0.473 0.000 1.364 74 G CA -0.622 43.943 45.100 -0.891 0.000 0.978 74 G HN 0.350 nan 8.290 nan 0.000 0.615 75 G N -1.280 107.529 108.800 0.015 0.000 2.504 75 G HA2 0.623 4.583 3.960 0.000 0.000 0.288 75 G HA3 0.623 4.583 3.960 0.000 0.000 0.288 75 G C -0.684 174.391 174.900 0.291 0.000 1.182 75 G CA -0.471 44.793 45.100 0.274 0.000 0.894 75 G HN 1.255 nan 8.290 nan 0.000 0.521 76 F N 1.460 121.502 119.950 0.154 0.000 2.375 76 F HA 0.390 4.917 4.527 0.000 0.000 0.362 76 F C 0.061 175.925 175.800 0.106 0.000 1.129 76 F CA -1.375 56.719 58.000 0.158 0.000 1.154 76 F CB 0.823 39.978 39.000 0.258 0.000 1.205 76 F HN 0.161 nan 8.300 nan 0.000 0.513 77 Q N 6.359 126.057 119.800 -0.170 0.000 2.241 77 Q HA 0.425 4.765 4.340 0.000 0.000 0.254 77 Q C -0.474 175.246 176.000 -0.467 0.000 0.917 77 Q CA -0.376 55.270 55.803 -0.260 0.000 0.919 77 Q CB 1.938 30.618 28.738 -0.097 0.000 1.237 77 Q HN 0.679 nan 8.270 nan 0.000 0.434 78 R N 1.160 121.432 120.500 -0.379 0.000 2.451 78 R HA 0.365 4.705 4.340 0.000 0.000 0.307 78 R C -0.517 175.683 176.300 -0.166 0.000 0.965 78 R CA -0.316 55.593 56.100 -0.318 0.000 0.865 78 R CB 1.393 31.498 30.300 -0.325 0.000 1.174 78 R HN 0.648 nan 8.270 nan 0.000 0.455 79 T N -0.169 114.308 114.554 -0.129 0.000 2.882 79 T HA 0.531 4.881 4.350 0.000 0.000 0.287 79 T C 0.634 175.288 174.700 -0.077 0.000 0.992 79 T CA -0.873 61.174 62.100 -0.088 0.000 1.076 79 T CB 1.829 70.652 68.868 -0.076 0.000 0.961 79 T HN 0.559 nan 8.240 nan 0.000 0.490 80 A N 1.602 124.387 122.820 -0.060 0.000 2.483 80 A HA 0.559 4.879 4.320 0.000 0.000 0.238 80 A C 1.742 179.289 177.584 -0.062 0.000 1.070 80 A CA 0.136 52.141 52.037 -0.052 0.000 0.770 80 A CB -1.122 17.856 19.000 -0.037 0.000 1.008 80 A HN 2.186 nan 8.150 nan 0.000 0.497 81 G N 0.575 109.332 108.800 -0.072 0.000 2.353 81 G HA2 -0.214 3.746 3.960 0.000 0.000 0.258 81 G HA3 -0.214 3.746 3.960 0.000 0.000 0.258 81 G C 0.574 175.407 174.900 -0.112 0.000 1.013 81 G CA 1.668 46.715 45.100 -0.089 0.000 0.622 81 G HN 2.373 nan 8.290 nan 0.000 0.535 82 T N -1.414 113.078 114.554 -0.103 0.000 2.900 82 T HA 0.628 4.978 4.350 0.000 0.000 0.295 82 T C -0.113 174.526 174.700 -0.102 0.000 1.044 82 T CA 0.411 62.448 62.100 -0.106 0.000 0.995 82 T CB 1.850 70.669 68.868 -0.082 0.000 1.072 82 T HN 1.173 nan 8.240 nan 0.000 0.473 83 T N 0.302 114.797 114.554 -0.100 0.000 2.799 83 T HA 0.289 4.639 4.350 0.000 0.000 0.296 83 T C 0.089 174.759 174.700 -0.048 0.000 0.947 83 T CA -0.627 61.433 62.100 -0.066 0.000 1.141 83 T CB 0.185 69.023 68.868 -0.050 0.000 0.891 83 T HN 0.779 nan 8.240 nan 0.000 0.533 84 D N 2.557 122.933 120.400 -0.041 0.000 2.406 84 D HA 0.209 4.849 4.640 0.000 0.000 0.234 84 D C -0.236 176.061 176.300 -0.006 0.000 1.196 84 D CA 0.300 54.278 54.000 -0.037 0.000 0.881 84 D CB 0.409 41.173 40.800 -0.060 0.000 1.205 84 D HN 0.757 nan 8.370 nan 0.000 0.453 85 S N 0.860 116.548 115.700 -0.021 0.000 2.612 85 S HA 0.194 4.664 4.470 0.000 0.000 0.167 85 S C -0.861 173.697 174.600 -0.071 0.000 0.961 85 S CA -0.971 57.206 58.200 -0.038 0.000 1.085 85 S CB 0.138 63.304 63.200 -0.057 0.000 1.477 85 S HN 0.510 nan 8.310 nan 0.000 0.413 86 Q N 1.324 121.092 119.800 -0.054 0.000 2.243 86 Q HA 0.677 5.017 4.340 0.000 0.000 0.252 86 Q C -0.764 175.107 176.000 -0.215 0.000 0.909 86 Q CA -0.706 55.004 55.803 -0.155 0.000 0.922 86 Q CB 1.805 30.506 28.738 -0.061 0.000 1.215 86 Q HN 0.552 nan 8.270 nan 0.000 0.427 87 V N 3.695 123.393 119.914 -0.360 0.000 2.487 87 V HA 0.450 4.570 4.120 0.000 0.000 0.298 87 V C -1.099 174.792 176.094 -0.339 0.000 1.028 87 V CA -0.674 61.486 62.300 -0.234 0.000 0.860 87 V CB 0.842 32.566 31.823 -0.164 0.000 0.991 87 V HN 0.569 nan 8.190 nan 0.000 0.427 88 F N 4.324 124.307 119.950 0.057 0.000 2.467 88 F HA 0.596 5.123 4.527 0.000 0.000 0.336 88 F C 0.318 176.207 175.800 0.148 0.000 1.123 88 F CA -0.758 57.322 58.000 0.133 0.000 0.964 88 F CB 1.375 40.520 39.000 0.242 0.000 1.136 88 F HN 0.237 nan 8.300 nan 0.000 0.447 89 I N 3.380 124.102 120.570 0.253 0.000 2.529 89 I HA 0.120 4.290 4.170 0.000 0.000 0.284 89 I C -0.173 176.025 176.117 0.136 0.000 1.082 89 I CA -0.655 60.749 61.300 0.173 0.000 1.406 89 I CB 1.086 39.156 38.000 0.116 0.000 1.405 89 I HN 0.230 nan 8.210 nan 0.000 0.548 90 V N 6.191 126.102 119.914 -0.005 0.000 2.364 90 V HA 0.125 4.245 4.120 0.000 0.000 0.252 90 V C 0.330 176.199 176.094 -0.375 0.000 1.075 90 V CA 0.520 62.620 62.300 -0.334 0.000 1.033 90 V CB -0.225 31.211 31.823 -0.645 0.000 1.116 90 V HN 0.800 nan 8.190 nan 0.000 0.488 91 S N 5.729 121.255 115.700 -0.290 0.000 2.537 91 S HA 0.577 5.047 4.470 0.000 0.000 0.271 91 S C -2.442 171.994 174.600 -0.273 0.000 1.148 91 S CA -0.863 57.055 58.200 -0.470 0.000 0.868 91 S CB 2.410 65.400 63.200 -0.349 0.000 1.115 91 S HN 0.350 nan 8.310 nan 0.000 0.461 92 P HA 0.206 nan 4.420 nan 0.000 0.227 92 P C 1.501 178.672 177.300 -0.215 0.000 1.161 92 P CA 1.054 64.012 63.100 -0.238 0.000 0.788 92 P CB -0.093 31.389 31.700 -0.363 0.000 0.822 93 A N 1.307 123.830 122.820 -0.495 0.000 1.916 93 A HA -0.323 3.997 4.320 0.000 0.000 0.224 93 A C 2.286 179.856 177.584 -0.023 0.000 1.366 93 A CA 2.997 54.715 52.037 -0.531 0.000 0.692 93 A CB -1.740 16.800 19.000 -0.766 0.000 0.841 93 A HN 0.274 nan 8.150 nan 0.000 0.480 94 A N -1.257 121.558 122.820 -0.007 0.000 2.238 94 A HA 0.451 4.771 4.320 0.000 0.000 0.208 94 A C 0.841 178.478 177.584 0.088 0.000 1.177 94 A CA -0.074 52.010 52.037 0.078 0.000 0.804 94 A CB -0.418 18.627 19.000 0.075 0.000 0.823 94 A HN 0.474 nan 8.150 nan 0.000 0.482 95 L N 0.180 121.449 121.223 0.076 0.000 2.410 95 L HA 0.086 4.426 4.340 0.000 0.000 0.273 95 L C 1.349 178.276 176.870 0.096 0.000 1.152 95 L CA -0.486 54.397 54.840 0.070 0.000 0.855 95 L CB 0.395 42.479 42.059 0.041 0.000 1.129 95 L HN 0.266 nan 8.230 nan 0.000 0.463 96 D N 2.158 122.614 120.400 0.094 0.000 2.127 96 D HA -0.209 4.431 4.640 0.000 0.000 0.190 96 D C 2.051 178.406 176.300 0.092 0.000 1.000 96 D CA 2.142 56.199 54.000 0.096 0.000 0.839 96 D CB 0.334 41.193 40.800 0.098 0.000 0.955 96 D HN 0.511 nan 8.370 nan 0.000 0.446 97 R N -0.668 119.883 120.500 0.086 0.000 2.074 97 R HA 0.099 4.439 4.340 0.000 0.000 0.218 97 R C 2.564 178.924 176.300 0.099 0.000 1.137 97 R CA 0.712 56.863 56.100 0.084 0.000 0.998 97 R CB -0.350 29.994 30.300 0.073 0.000 0.895 97 R HN 0.086 nan 8.270 nan 0.000 0.442 98 V N 0.972 120.940 119.914 0.091 0.000 2.332 98 V HA -0.200 3.920 4.120 0.000 0.000 0.248 98 V C 2.419 178.597 176.094 0.141 0.000 1.055 98 V CA 2.191 64.552 62.300 0.103 0.000 1.038 98 V CB -1.191 30.674 31.823 0.071 0.000 0.651 98 V HN 0.564 nan 8.190 nan 0.000 0.450 99 G N -0.347 108.542 108.800 0.147 0.000 2.469 99 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 99 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 99 G C 1.681 176.769 174.900 0.314 0.000 1.150 99 G CA 1.699 46.950 45.100 0.252 0.000 0.763 99 G HN 0.482 nan 8.290 nan 0.000 0.561 100 T N 1.263 115.929 114.554 0.186 0.000 2.701 100 T HA -0.031 4.319 4.350 0.000 0.000 0.263 100 T C 2.414 177.192 174.700 0.129 0.000 1.040 100 T CA 1.053 63.225 62.100 0.119 0.000 1.147 100 T CB -0.178 68.737 68.868 0.078 0.000 0.865 100 T HN 0.256 nan 8.240 nan 0.000 0.426 101 I N 1.540 122.204 120.570 0.158 0.000 2.163 101 I HA -0.212 3.958 4.170 0.000 0.000 0.243 101 I C 2.955 179.258 176.117 0.311 0.000 1.085 101 I CA 1.265 62.684 61.300 0.199 0.000 1.347 101 I CB -0.573 37.538 38.000 0.186 0.000 1.044 101 I HN 0.190 nan 8.210 nan 0.000 0.408 102 A N 0.475 123.491 122.820 0.326 0.000 2.024 102 A HA -0.270 4.050 4.320 0.000 0.000 0.220 102 A C 2.294 180.196 177.584 0.529 0.000 1.164 102 A CA 1.798 54.096 52.037 0.434 0.000 0.643 102 A CB -0.569 18.622 19.000 0.319 0.000 0.806 102 A HN 0.343 nan 8.150 nan 0.000 0.451 103 K N -0.439 120.145 120.400 0.307 0.000 2.280 103 K HA -0.023 4.297 4.320 0.000 0.000 0.202 103 K C 1.576 178.116 176.600 -0.101 0.000 1.047 103 K CA 0.964 57.154 56.287 -0.162 0.000 0.942 103 K CB -0.221 31.994 32.500 -0.476 0.000 0.739 103 K HN 0.433 nan 8.250 nan 0.000 0.457 104 A N -0.300 122.507 122.820 -0.022 0.000 2.278 104 A HA 0.102 4.422 4.320 0.000 0.000 0.212 104 A C -0.451 176.884 177.584 -0.415 0.000 1.213 104 A CA 0.140 52.034 52.037 -0.238 0.000 0.840 104 A CB -0.032 18.765 19.000 -0.338 0.000 0.866 104 A HN 0.180 nan 8.150 nan 0.000 0.489 105 Y N -3.170 117.187 120.300 0.095 0.000 2.536 105 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 105 Y C 1.114 177.118 175.900 0.173 0.000 1.000 105 Y CA -0.313 57.866 58.100 0.132 0.000 1.051 105 Y CB 1.909 40.479 38.460 0.183 0.000 1.259 105 Y HN -0.019 nan 8.280 nan 0.000 0.468 106 A N 1.425 124.424 122.820 0.298 0.000 1.997 106 A HA 0.336 4.657 4.320 0.000 0.000 0.212 106 A C 0.088 177.839 177.584 0.278 0.000 1.178 106 A CA 0.670 52.849 52.037 0.236 0.000 0.698 106 A CB 0.013 19.095 19.000 0.136 0.000 0.842 106 A HN 0.578 nan 8.150 nan 0.000 0.458 107 L N -0.762 120.624 121.223 0.272 0.000 2.323 107 L HA 0.646 4.986 4.340 0.000 0.000 0.265 107 L C -0.529 176.664 176.870 0.539 0.000 1.012 107 L CA -1.114 53.924 54.840 0.331 0.000 0.820 107 L CB 1.733 43.805 42.059 0.022 0.000 1.334 107 L HN 0.635 nan 8.230 nan 0.000 0.427 108 W N 1.195 122.752 121.300 0.429 0.000 3.074 108 W HA 0.715 5.375 4.660 0.000 0.000 0.332 108 W C -2.044 174.739 176.519 0.441 0.000 1.253 108 W CA -1.021 56.575 57.345 0.420 0.000 1.180 108 W CB 1.844 31.433 29.460 0.214 0.000 1.445 108 W HN 0.607 nan 8.180 nan 0.000 0.573 109 R N 2.769 123.281 120.500 0.022 0.000 2.548 109 R HA 0.464 4.804 4.340 0.000 0.000 0.280 109 R C -2.949 173.142 176.300 -0.348 0.000 1.061 109 R CA -1.496 54.331 56.100 -0.455 0.000 0.915 109 R CB 2.960 32.870 30.300 -0.651 0.000 1.210 109 R HN 0.066 nan 8.270 nan 0.000 0.442 110 P HA 0.219 nan 4.420 nan 0.000 0.282 110 P C -0.515 176.765 177.300 -0.033 0.000 1.262 110 P CA -0.487 62.501 63.100 -0.187 0.000 0.773 110 P CB 1.258 32.689 31.700 -0.447 0.000 0.879 111 K N 1.092 121.541 120.400 0.083 0.000 2.287 111 K HA 0.110 4.430 4.320 0.000 0.000 0.199 111 K C 0.155 176.865 176.600 0.184 0.000 1.061 111 K CA 0.851 57.186 56.287 0.079 0.000 0.976 111 K CB -0.009 32.526 32.500 0.058 0.000 0.898 111 K HN 0.555 nan 8.250 nan 0.000 0.492 112 H N -1.326 117.815 119.070 0.119 0.000 2.966 112 H HA 0.274 4.830 4.556 0.000 0.000 0.347 112 H C -1.952 173.502 175.328 0.210 0.000 1.048 112 H CA -0.715 55.403 56.048 0.115 0.000 1.295 112 H CB 1.029 30.823 29.762 0.054 0.000 1.744 112 H HN 0.042 nan 8.280 nan 0.000 0.513 113 W N 6.954 128.003 121.300 -0.417 0.000 2.538 113 W HA 0.275 4.935 4.660 0.000 0.000 0.291 113 W C -1.590 174.725 176.519 -0.341 0.000 1.020 113 W CA -0.393 56.796 57.345 -0.259 0.000 1.375 113 W CB 1.292 30.657 29.460 -0.158 0.000 1.247 113 W HN 0.745 nan 8.180 nan 0.000 0.377 114 E N 4.618 124.591 120.200 -0.377 0.000 2.234 114 E HA 0.444 4.794 4.350 0.000 0.000 0.266 114 E C -1.474 174.988 176.600 -0.230 0.000 0.877 114 E CA -0.672 55.593 56.400 -0.225 0.000 0.758 114 E CB 1.857 31.433 29.700 -0.206 0.000 1.170 114 E HN 0.249 nan 8.360 nan 0.000 0.415 115 I N 4.307 124.732 120.570 -0.240 0.000 2.359 115 I HA 0.229 4.399 4.170 0.000 0.000 0.294 115 I C -0.371 175.702 176.117 -0.074 0.000 0.987 115 I CA -0.634 60.491 61.300 -0.291 0.000 1.225 115 I CB 1.630 39.220 38.000 -0.684 0.000 1.366 115 I HN 0.373 nan 8.210 nan 0.000 0.466 116 V N 7.337 127.271 119.914 0.033 0.000 2.495 116 V HA 0.512 4.632 4.120 0.000 0.000 0.298 116 V C -1.429 174.808 176.094 0.237 0.000 1.031 116 V CA -0.647 61.724 62.300 0.119 0.000 0.871 116 V CB 1.404 33.282 31.823 0.092 0.000 0.988 116 V HN 0.616 nan 8.190 nan 0.000 0.432 117 Y N 6.548 126.899 120.300 0.085 0.000 2.313 117 Y HA 0.725 5.275 4.550 0.000 0.000 0.332 117 Y C -0.792 175.206 175.900 0.164 0.000 1.071 117 Y CA -0.743 57.417 58.100 0.101 0.000 1.169 117 Y CB 1.349 39.787 38.460 -0.037 0.000 1.192 117 Y HN 0.743 nan 8.280 nan 0.000 0.487 118 L N 9.462 130.471 121.223 -0.358 0.000 2.349 118 L HA 0.483 4.823 4.340 0.000 0.000 0.278 118 L C -2.323 174.217 176.870 -0.549 0.000 0.996 118 L CA -2.208 52.489 54.840 -0.238 0.000 0.825 118 L CB 2.220 44.356 42.059 0.128 0.000 1.243 118 L HN 0.552 nan 8.230 nan 0.000 0.412 119 P HA 0.179 nan 4.420 nan 0.000 0.274 119 P C -0.678 176.595 177.300 -0.046 0.000 1.246 119 P CA -0.410 62.590 63.100 -0.166 0.000 0.795 119 P CB 0.957 32.734 31.700 0.127 0.000 1.006 120 R N -0.516 119.986 120.500 0.002 0.000 2.518 120 R HA 0.289 4.629 4.340 0.000 0.000 0.419 120 R C 0.084 176.416 176.300 0.053 0.000 0.902 120 R CA -0.384 55.719 56.100 0.005 0.000 1.146 120 R CB -1.052 29.186 30.300 -0.103 0.000 1.652 120 R HN 0.512 nan 8.270 nan 0.000 0.555 121 C N -0.596 118.774 119.300 0.116 0.000 2.531 121 C HA 0.823 5.283 4.460 0.000 0.000 0.369 121 C C 0.896 175.969 174.990 0.138 0.000 1.258 121 C CA -0.878 58.221 59.018 0.134 0.000 1.876 121 C CB 1.675 29.526 27.740 0.185 0.000 2.256 121 C HN 0.347 nan 8.230 nan 0.000 0.510 122 S N -0.006 115.755 115.700 0.102 0.000 2.580 122 S HA 0.325 4.795 4.470 0.000 0.000 0.274 122 S C 1.321 175.916 174.600 -0.008 0.000 1.329 122 S CA 0.442 58.663 58.200 0.034 0.000 1.036 122 S CB 0.704 63.914 63.200 0.016 0.000 0.919 122 S HN 1.286 nan 8.310 nan 0.000 0.515 123 T N 1.705 116.127 114.554 -0.221 0.000 3.077 123 T HA -0.033 4.317 4.350 0.000 0.000 0.269 123 T C 1.258 175.709 174.700 -0.416 0.000 1.146 123 T CA 0.697 62.388 62.100 -0.682 0.000 1.091 123 T CB -0.228 68.192 68.868 -0.746 0.000 0.892 123 T HN 0.619 nan 8.240 nan 0.000 0.533 124 Q N 1.193 120.918 119.800 -0.124 0.000 2.354 124 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 124 Q C 0.790 176.849 176.000 0.099 0.000 0.933 124 Q CA 0.446 56.238 55.803 -0.018 0.000 0.901 124 Q CB -0.386 28.346 28.738 -0.011 0.000 1.007 124 Q HN 0.530 nan 8.270 nan 0.000 0.495 125 T N 2.723 117.380 114.554 0.171 0.000 2.933 125 T HA 0.006 4.356 4.350 0.000 0.000 0.306 125 T C 0.091 174.961 174.700 0.283 0.000 1.045 125 T CA 0.309 62.546 62.100 0.229 0.000 1.143 125 T CB 0.474 69.505 68.868 0.272 0.000 1.003 125 T HN 0.050 nan 8.240 nan 0.000 0.540 126 D N 0.868 121.379 120.400 0.185 0.000 2.387 126 D HA 0.591 5.231 4.640 0.000 0.000 0.255 126 D C 0.787 177.161 176.300 0.124 0.000 1.081 126 D CA 0.156 54.247 54.000 0.151 0.000 0.994 126 D CB 1.454 42.314 40.800 0.100 0.000 1.127 126 D HN 0.863 nan 8.370 nan 0.000 0.513 127 G N -0.107 108.738 108.800 0.076 0.000 2.746 127 G HA2 0.031 3.991 3.960 0.000 0.000 0.685 127 G HA3 0.031 3.991 3.960 0.000 0.000 0.685 127 G C -0.710 174.187 174.900 -0.005 0.000 1.350 127 G CA -0.459 44.677 45.100 0.061 0.000 0.837 127 G HN 0.518 nan 8.290 nan 0.000 0.564 128 S N -0.887 114.807 115.700 -0.010 0.000 2.704 128 S HA 0.819 5.289 4.470 0.000 0.000 0.296 128 S C -0.114 174.431 174.600 -0.092 0.000 1.138 128 S CA -0.312 57.822 58.200 -0.111 0.000 0.875 128 S CB 2.262 65.384 63.200 -0.130 0.000 1.151 128 S HN 1.318 nan 8.310 nan 0.000 0.500 129 I N 0.643 121.031 120.570 -0.303 0.000 2.603 129 I HA 0.554 4.724 4.170 0.000 0.000 0.300 129 I C -1.334 174.543 176.117 -0.400 0.000 1.017 129 I CA -0.583 60.426 61.300 -0.484 0.000 1.098 129 I CB 1.607 38.910 38.000 -1.162 0.000 1.279 129 I HN 0.696 nan 8.210 nan 0.000 0.437 130 E N 7.568 127.578 120.200 -0.317 0.000 2.272 130 E HA 0.554 4.904 4.350 0.000 0.000 0.269 130 E C -1.442 174.985 176.600 -0.289 0.000 0.877 130 E CA -0.774 55.478 56.400 -0.245 0.000 0.755 130 E CB 2.585 32.308 29.700 0.038 0.000 1.192 130 E HN 0.523 nan 8.360 nan 0.000 0.422 131 M N 1.149 120.550 119.600 -0.332 0.000 2.572 131 M HA 0.792 5.272 4.480 0.000 0.000 0.299 131 M C -0.162 176.041 176.300 -0.162 0.000 1.205 131 M CA -0.821 54.284 55.300 -0.325 0.000 0.876 131 M CB 2.705 35.200 32.600 -0.175 0.000 1.728 131 M HN 0.708 nan 8.290 nan 0.000 0.458 132 G N 0.843 109.496 108.800 -0.246 0.000 2.451 132 G HA2 0.684 4.644 3.960 0.000 0.000 0.292 132 G HA3 0.684 4.644 3.960 0.000 0.000 0.292 132 G C -2.402 172.407 174.900 -0.151 0.000 1.427 132 G CA -0.675 44.421 45.100 -0.007 0.000 0.792 132 G HN 0.485 nan 8.290 nan 0.000 0.498 133 F N -0.612 119.452 119.950 0.190 0.000 2.538 133 F HA 0.755 5.282 4.527 0.000 0.000 0.325 133 F C 0.210 176.065 175.800 0.092 0.000 1.066 133 F CA -0.799 57.312 58.000 0.185 0.000 0.946 133 F CB 2.393 41.513 39.000 0.200 0.000 1.199 133 F HN 0.176 nan 8.300 nan 0.000 0.473 134 L N 3.662 125.046 121.223 0.269 0.000 2.349 134 L HA 0.403 4.743 4.340 0.000 0.000 0.278 134 L C 0.227 177.185 176.870 0.147 0.000 0.996 134 L CA -0.413 54.506 54.840 0.132 0.000 0.825 134 L CB 1.774 43.849 42.059 0.027 0.000 1.243 134 L HN 0.693 nan 8.230 nan 0.000 0.412 135 L N 0.807 122.101 121.223 0.118 0.000 2.567 135 L HA 0.195 4.535 4.340 0.000 0.000 0.225 135 L C 0.076 177.011 176.870 0.110 0.000 1.119 135 L CA 0.395 55.305 54.840 0.117 0.000 0.871 135 L CB -0.055 42.051 42.059 0.079 0.000 1.036 135 L HN 0.564 nan 8.230 nan 0.000 0.459 136 D N -1.409 119.042 120.400 0.084 0.000 2.481 136 D HA 0.063 4.703 4.640 0.000 0.000 0.246 136 D C 0.408 176.754 176.300 0.078 0.000 1.109 136 D CA -0.654 53.403 54.000 0.096 0.000 0.845 136 D CB 1.228 42.074 40.800 0.076 0.000 1.160 136 D HN -0.021 nan 8.370 nan 0.000 0.534 137 Y N 3.176 123.474 120.300 -0.003 0.000 2.384 137 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 137 Y C 1.998 177.862 175.900 -0.061 0.000 1.152 137 Y CA 1.879 59.954 58.100 -0.041 0.000 1.258 137 Y CB 0.251 38.665 38.460 -0.077 0.000 0.979 137 Y HN 0.585 nan 8.280 nan 0.000 0.549 138 A N -0.801 122.043 122.820 0.040 0.000 2.016 138 A HA -0.041 4.279 4.320 0.000 0.000 0.217 138 A C 0.746 178.290 177.584 -0.066 0.000 1.162 138 A CA 0.534 52.538 52.037 -0.054 0.000 0.662 138 A CB -0.398 18.538 19.000 -0.107 0.000 0.812 138 A HN 0.227 nan 8.150 nan 0.000 0.450 139 D N 1.485 121.855 120.400 -0.050 0.000 2.443 139 D HA 0.238 4.878 4.640 0.000 0.000 0.239 139 D C 0.654 176.899 176.300 -0.092 0.000 1.136 139 D CA 0.672 54.641 54.000 -0.052 0.000 0.879 139 D CB 0.862 41.643 40.800 -0.031 0.000 1.195 139 D HN 0.410 nan 8.370 nan 0.000 0.443 140 S N 0.018 115.673 115.700 -0.075 0.000 2.617 140 S HA 0.349 4.819 4.470 0.000 0.000 0.269 140 S C 0.178 174.725 174.600 -0.089 0.000 1.292 140 S CA -1.031 57.118 58.200 -0.086 0.000 1.010 140 S CB 1.100 64.261 63.200 -0.065 0.000 0.944 140 S HN 0.195 nan 8.310 nan 0.000 0.536 141 V N 3.095 122.950 119.914 -0.099 0.000 2.530 141 V HA 0.261 4.381 4.120 0.000 0.000 0.282 141 V C -1.993 174.057 176.094 -0.074 0.000 1.048 141 V CA -1.484 60.760 62.300 -0.095 0.000 0.997 141 V CB 0.072 31.831 31.823 -0.107 0.000 0.987 141 V HN 0.781 nan 8.190 nan 0.000 0.477 142 P HA 0.062 nan 4.420 nan 0.000 0.264 142 P C 0.811 178.079 177.300 -0.054 0.000 1.183 142 P CA 0.301 63.366 63.100 -0.059 0.000 0.763 142 P CB 0.497 32.163 31.700 -0.058 0.000 0.807 143 T N -1.441 113.084 114.554 -0.048 0.000 3.001 143 T HA 0.121 4.471 4.350 0.000 0.000 0.251 143 T C 0.503 175.183 174.700 -0.033 0.000 1.040 143 T CA -0.027 62.048 62.100 -0.042 0.000 0.985 143 T CB -0.369 68.474 68.868 -0.042 0.000 1.011 143 T HN 0.499 nan 8.240 nan 0.000 0.509 144 N N -0.493 118.187 118.700 -0.033 0.000 2.697 144 N HA 0.399 5.139 4.740 0.000 0.000 0.272 144 N C 0.476 175.969 175.510 -0.028 0.000 1.381 144 N CA -0.646 52.391 53.050 -0.021 0.000 0.797 144 N CB 0.740 39.214 38.487 -0.021 0.000 1.523 144 N HN -0.191 nan 8.380 nan 0.000 0.518 145 T N -0.633 113.913 114.554 -0.014 0.000 2.737 145 T HA -0.074 4.276 4.350 0.000 0.000 0.265 145 T C 1.534 176.164 174.700 -0.117 0.000 1.038 145 T CA 1.293 63.376 62.100 -0.028 0.000 1.144 145 T CB -0.298 68.580 68.868 0.017 0.000 0.866 145 T HN 0.542 nan 8.240 nan 0.000 0.434 146 R N 0.469 120.912 120.500 -0.095 0.000 2.103 146 R HA -0.143 4.197 4.340 0.000 0.000 0.242 146 R C 2.372 178.574 176.300 -0.163 0.000 1.142 146 R CA 1.782 57.805 56.100 -0.128 0.000 0.960 146 R CB -0.507 29.746 30.300 -0.079 0.000 0.858 146 R HN 0.261 nan 8.270 nan 0.000 0.439 147 T N 0.637 115.117 114.554 -0.124 0.000 2.777 147 T HA -0.140 4.210 4.350 0.000 0.000 0.266 147 T C 1.555 176.162 174.700 -0.156 0.000 1.040 147 T CA 1.459 63.489 62.100 -0.117 0.000 1.141 147 T CB -0.121 68.701 68.868 -0.078 0.000 0.868 147 T HN 0.190 nan 8.240 nan 0.000 0.444 148 M N 1.744 121.245 119.600 -0.166 0.000 2.159 148 M HA 0.114 4.594 4.480 0.000 0.000 0.263 148 M C 2.071 178.095 176.300 -0.459 0.000 1.063 148 M CA 1.232 56.435 55.300 -0.163 0.000 1.110 148 M CB -0.519 32.059 32.600 -0.035 0.000 1.374 148 M HN 0.168 nan 8.290 nan 0.000 0.411 149 A N -1.577 120.756 122.820 -0.812 0.000 2.248 149 A HA 0.007 4.327 4.320 0.000 0.000 0.210 149 A C 1.956 179.158 177.584 -0.636 0.000 1.174 149 A CA 1.534 52.727 52.037 -1.407 0.000 0.750 149 A CB -0.668 17.760 19.000 -0.953 0.000 0.780 149 A HN 0.522 nan 8.150 nan 0.000 0.478 150 S N -0.203 115.297 115.700 -0.334 0.000 2.539 150 S HA 0.116 4.586 4.470 0.000 0.000 0.221 150 S C 0.904 175.467 174.600 -0.061 0.000 0.987 150 S CA 0.243 58.352 58.200 -0.152 0.000 0.929 150 S CB -0.011 63.122 63.200 -0.112 0.000 0.832 150 S HN 0.743 nan 8.310 nan 0.000 0.492 151 S N 1.160 116.838 115.700 -0.037 0.000 2.645 151 S HA 0.351 4.821 4.470 0.000 0.000 0.266 151 S C 0.184 174.870 174.600 0.144 0.000 1.258 151 S CA -0.455 57.783 58.200 0.063 0.000 0.990 151 S CB 0.280 63.531 63.200 0.085 0.000 0.967 151 S HN 0.095 nan 8.310 nan 0.000 0.556 152 T N 2.471 117.132 114.554 0.179 0.000 2.834 152 T HA 0.302 4.652 4.350 0.000 0.000 0.298 152 T C 0.395 175.288 174.700 0.321 0.000 0.966 152 T CA 0.411 62.637 62.100 0.211 0.000 1.141 152 T CB 0.029 69.010 68.868 0.189 0.000 0.905 152 T HN 0.876 nan 8.240 nan 0.000 0.535 153 S N 1.292 117.147 115.700 0.259 0.000 3.698 153 S HA -0.177 4.293 4.470 0.000 0.000 0.338 153 S C 0.075 174.833 174.600 0.263 0.000 1.089 153 S CA -0.035 58.328 58.200 0.271 0.000 0.991 153 S CB -1.867 61.562 63.200 0.380 0.000 0.909 153 S HN 0.712 nan 8.310 nan 0.000 0.485 154 F N 2.395 122.402 119.950 0.095 0.000 2.607 154 F HA 0.428 4.955 4.527 0.000 0.000 0.374 154 F C 0.711 176.527 175.800 0.027 0.000 1.104 154 F CA 0.753 58.777 58.000 0.041 0.000 1.296 154 F CB 0.614 39.622 39.000 0.013 0.000 1.085 154 F HN 0.124 nan 8.300 nan 0.000 0.584 155 T N 4.427 118.406 114.554 -0.958 0.000 2.956 155 T HA 0.467 4.817 4.350 0.000 0.000 0.312 155 T C -0.940 173.181 174.700 -0.965 0.000 1.151 155 T CA -0.746 60.903 62.100 -0.752 0.000 1.024 155 T CB 1.680 70.359 68.868 -0.316 0.000 1.140 155 T HN 0.783 nan 8.240 nan 0.000 0.473 156 T N 0.762 114.903 114.554 -0.688 0.000 2.956 156 T HA 0.760 5.110 4.350 0.000 0.000 0.312 156 T C -1.571 172.938 174.700 -0.318 0.000 1.151 156 T CA -0.395 61.412 62.100 -0.487 0.000 1.024 156 T CB 1.645 70.306 68.868 -0.345 0.000 1.140 156 T HN 0.746 nan 8.240 nan 0.000 0.473 157 S N 3.087 118.593 115.700 -0.324 0.000 2.587 157 S HA 0.523 4.993 4.470 0.000 0.000 0.269 157 S C -1.250 173.122 174.600 -0.381 0.000 1.154 157 S CA -0.780 57.234 58.200 -0.310 0.000 0.824 157 S CB 1.078 64.114 63.200 -0.273 0.000 1.118 157 S HN 0.846 nan 8.310 nan 0.000 0.462 158 N N 1.086 119.480 118.700 -0.510 0.000 2.353 158 N HA 0.033 4.773 4.740 0.000 0.000 0.248 158 N C 1.123 176.274 175.510 -0.598 0.000 1.240 158 N CA 0.253 52.867 53.050 -0.726 0.000 0.862 158 N CB 0.553 38.094 38.487 -1.576 0.000 1.086 158 N HN 0.404 nan 8.380 nan 0.000 0.453 159 V N 2.298 121.993 119.914 -0.365 0.000 2.828 159 V HA -0.138 3.982 4.120 0.000 0.000 0.260 159 V C 0.946 177.138 176.094 0.164 0.000 1.101 159 V CA 1.269 63.545 62.300 -0.039 0.000 1.123 159 V CB -0.490 31.422 31.823 0.149 0.000 0.704 159 V HN 0.823 nan 8.190 nan 0.000 0.493 160 W N -0.811 120.598 121.300 0.181 0.000 3.239 160 W HA 0.504 5.164 4.660 0.000 0.000 0.348 160 W C 0.459 177.063 176.519 0.142 0.000 1.183 160 W CA 0.093 57.532 57.345 0.156 0.000 1.819 160 W CB -0.720 28.798 29.460 0.096 0.000 1.091 160 W HN 0.225 nan 8.180 nan 0.000 0.629 161 G N 0.463 109.283 108.800 0.034 0.000 2.511 161 G HA2 0.445 4.405 3.960 0.000 0.000 0.316 161 G HA3 0.445 4.405 3.960 0.000 0.000 0.316 161 G C 0.804 175.815 174.900 0.185 0.000 1.210 161 G CA 0.117 45.278 45.100 0.103 0.000 0.969 161 G HN 0.489 nan 8.290 nan 0.000 0.492 162 G N -1.880 107.007 108.800 0.145 0.000 2.179 162 G HA2 -0.063 3.897 3.960 0.000 0.000 0.220 162 G HA3 -0.063 3.897 3.960 0.000 0.000 0.220 162 G C 1.425 176.382 174.900 0.095 0.000 0.990 162 G CA 0.790 45.971 45.100 0.135 0.000 0.646 162 G HN 1.689 nan 8.290 nan 0.000 0.517 163 G N 0.567 109.430 108.800 0.106 0.000 2.499 163 G HA2 -0.074 3.886 3.960 0.000 0.000 0.221 163 G HA3 -0.074 3.886 3.960 0.000 0.000 0.221 163 G C 1.092 176.019 174.900 0.045 0.000 1.109 163 G CA 1.646 46.790 45.100 0.072 0.000 0.749 163 G HN 0.490 nan 8.290 nan 0.000 0.568 164 D N 0.347 120.776 120.400 0.049 0.000 2.363 164 D HA 0.022 4.662 4.640 0.000 0.000 0.220 164 D C 2.399 178.704 176.300 0.008 0.000 0.994 164 D CA 0.777 54.794 54.000 0.028 0.000 0.890 164 D CB -0.261 40.558 40.800 0.033 0.000 0.906 164 D HN 0.339 nan 8.370 nan 0.000 0.530 165 G N 0.219 109.025 108.800 0.010 0.000 2.813 165 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 165 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 165 G C 1.574 176.444 174.900 -0.051 0.000 1.150 165 G CA 0.562 45.657 45.100 -0.009 0.000 0.785 165 G HN 0.255 nan 8.290 nan 0.000 0.535 166 S N 1.849 117.519 115.700 -0.050 0.000 2.378 166 S HA -0.280 4.190 4.470 0.000 0.000 0.229 166 S C 2.786 177.322 174.600 -0.107 0.000 1.052 166 S CA 2.699 60.849 58.200 -0.083 0.000 1.084 166 S CB -0.584 62.591 63.200 -0.042 0.000 0.950 166 S HN 0.624 nan 8.310 nan 0.000 0.440 167 S N 1.698 117.336 115.700 -0.104 0.000 2.419 167 S HA -0.021 4.449 4.470 0.000 0.000 0.235 167 S C 1.853 176.192 174.600 -0.435 0.000 1.019 167 S CA 1.360 59.407 58.200 -0.255 0.000 0.982 167 S CB -0.957 62.145 63.200 -0.162 0.000 0.789 167 S HN 0.608 nan 8.310 nan 0.000 0.490 168 L N 0.693 121.774 121.223 -0.237 0.000 2.349 168 L HA -0.016 4.324 4.340 0.000 0.000 0.220 168 L C 2.258 179.006 176.870 -0.204 0.000 1.130 168 L CA 0.837 55.560 54.840 -0.195 0.000 0.791 168 L CB -0.741 41.261 42.059 -0.094 0.000 0.918 168 L HN 0.361 nan 8.230 nan 0.000 0.444 169 L N -0.267 120.823 121.223 -0.223 0.000 2.376 169 L HA -0.135 4.205 4.340 0.000 0.000 0.219 169 L C 2.110 178.924 176.870 -0.093 0.000 1.133 169 L CA 0.780 55.520 54.840 -0.168 0.000 0.816 169 L CB -0.542 41.369 42.059 -0.246 0.000 0.933 169 L HN 0.565 nan 8.230 nan 0.000 0.449 170 H N -3.735 115.279 119.070 -0.094 0.000 2.923 170 H HA 0.248 4.804 4.556 0.000 0.000 0.268 170 H C 0.558 175.855 175.328 -0.052 0.000 1.148 170 H CA -0.057 55.949 56.048 -0.071 0.000 1.146 170 H CB 0.428 30.145 29.762 -0.074 0.000 1.607 170 H HN -0.001 nan 8.280 nan 0.000 0.566 171 T N -0.303 114.079 114.554 -0.287 0.000 2.804 171 T HA 0.426 4.776 4.350 0.000 0.000 0.272 171 T C 0.261 174.888 174.700 -0.121 0.000 0.986 171 T CA -0.309 61.681 62.100 -0.183 0.000 0.999 171 T CB 1.803 70.519 68.868 -0.254 0.000 1.307 171 T HN 0.164 nan 8.240 nan 0.000 0.586 172 S N 0.178 115.817 115.700 -0.101 0.000 2.900 172 S HA 0.349 4.819 4.470 0.000 0.000 0.253 172 S C 0.324 174.859 174.600 -0.107 0.000 1.029 172 S CA -0.452 57.683 58.200 -0.109 0.000 1.096 172 S CB -0.070 63.075 63.200 -0.091 0.000 1.067 172 S HN 0.592 nan 8.310 nan 0.000 0.610 173 M N 1.724 121.269 119.600 -0.091 0.000 2.219 173 M HA 0.157 4.637 4.480 0.000 0.000 0.307 173 M C 0.428 176.693 176.300 -0.059 0.000 1.116 173 M CA 0.560 55.819 55.300 -0.069 0.000 1.181 173 M CB 0.311 32.872 32.600 -0.064 0.000 1.410 173 M HN -0.058 nan 8.290 nan 0.000 0.454 174 K N 0.622 121.001 120.400 -0.035 0.000 2.144 174 K HA 0.187 4.507 4.320 0.000 0.000 0.270 174 K C -0.170 176.430 176.600 -0.001 0.000 1.005 174 K CA -0.312 55.969 56.287 -0.009 0.000 0.932 174 K CB 1.226 33.727 32.500 0.001 0.000 1.021 174 K HN 0.635 nan 8.250 nan 0.000 0.462 175 S N 3.661 119.373 115.700 0.020 0.000 2.575 175 S HA 0.094 4.564 4.470 0.000 0.000 0.295 175 S C -0.180 174.427 174.600 0.011 0.000 1.267 175 S CA -0.029 58.181 58.200 0.017 0.000 1.074 175 S CB -0.229 62.991 63.200 0.033 0.000 0.829 175 S HN 0.570 nan 8.310 nan 0.000 0.497 176 M N 3.597 123.200 119.600 0.004 0.000 2.644 176 M HA 0.752 5.232 4.480 0.000 0.000 0.273 176 M C 0.242 176.546 176.300 0.006 0.000 1.253 176 M CA -0.236 55.067 55.300 0.005 0.000 0.852 176 M CB 1.127 33.728 32.600 0.001 0.000 1.708 176 M HN 1.059 nan 8.290 nan 0.000 0.471 177 G N 1.733 110.539 108.800 0.009 0.000 2.525 177 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 177 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 177 G C -0.449 174.461 174.900 0.017 0.000 1.238 177 G CA 0.284 45.392 45.100 0.014 0.000 0.926 177 G HN 1.042 nan 8.290 nan 0.000 0.574 178 N N 1.834 120.549 118.700 0.025 0.000 2.413 178 N HA 0.431 5.171 4.740 0.000 0.000 0.207 178 N C 0.724 176.253 175.510 0.031 0.000 1.206 178 N CA 0.183 53.252 53.050 0.031 0.000 0.832 178 N CB 0.256 38.775 38.487 0.053 0.000 1.037 178 N HN 0.883 nan 8.380 nan 0.000 0.467 179 A N 0.743 123.577 122.820 0.024 0.000 2.440 179 A HA 0.255 4.575 4.320 0.000 0.000 0.251 179 A C 0.256 177.856 177.584 0.026 0.000 1.089 179 A CA -0.163 51.892 52.037 0.029 0.000 0.779 179 A CB 0.521 19.533 19.000 0.019 0.000 1.022 179 A HN 0.073 nan 8.150 nan 0.000 0.492 180 V N 3.965 123.910 119.914 0.051 0.000 2.277 180 V HA 0.482 4.602 4.120 0.000 0.000 0.269 180 V C 0.518 176.643 176.094 0.052 0.000 1.036 180 V CA 0.358 62.678 62.300 0.034 0.000 0.821 180 V CB 0.242 32.106 31.823 0.069 0.000 1.052 180 V HN 1.136 nan 8.190 nan 0.000 0.462 181 T N 0.840 115.408 114.554 0.023 0.000 2.901 181 T HA 0.752 5.102 4.350 0.000 0.000 0.293 181 T C -0.561 174.164 174.700 0.042 0.000 1.084 181 T CA -0.847 61.277 62.100 0.039 0.000 1.008 181 T CB 2.199 71.093 68.868 0.042 0.000 1.170 181 T HN 0.438 nan 8.240 nan 0.000 0.509 182 S N 0.018 115.764 115.700 0.077 0.000 2.720 182 S HA 0.678 5.148 4.470 0.000 0.000 0.278 182 S C -0.936 173.827 174.600 0.272 0.000 1.172 182 S CA -0.464 57.845 58.200 0.183 0.000 1.019 182 S CB 0.363 63.708 63.200 0.242 0.000 1.049 182 S HN 1.289 nan 8.310 nan 0.000 0.483 183 A N 4.005 126.961 122.820 0.226 0.000 2.318 183 A HA 0.754 5.074 4.320 0.000 0.000 0.324 183 A C -0.607 176.925 177.584 -0.087 0.000 1.170 183 A CA -0.685 51.395 52.037 0.071 0.000 0.810 183 A CB 0.923 19.902 19.000 -0.035 0.000 1.198 183 A HN 0.953 nan 8.150 nan 0.000 0.484 184 L N 4.036 124.996 121.223 -0.438 0.000 2.360 184 L HA 0.445 4.785 4.340 0.000 0.000 0.276 184 L C -2.282 174.409 176.870 -0.299 0.000 1.121 184 L CA -1.404 52.969 54.840 -0.779 0.000 0.845 184 L CB 0.474 41.969 42.059 -0.940 0.000 1.143 184 L HN 0.360 nan 8.230 nan 0.000 0.452 185 P HA 0.117 nan 4.420 nan 0.000 0.268 185 P C 0.013 177.221 177.300 -0.154 0.000 1.282 185 P CA -0.000 63.015 63.100 -0.141 0.000 0.880 185 P CB 0.227 31.847 31.700 -0.134 0.000 0.971 186 C N 1.675 120.937 119.300 -0.063 0.000 2.576 186 C HA -0.061 4.399 4.460 0.000 0.000 0.267 186 C C 2.041 176.964 174.990 -0.111 0.000 1.364 186 C CA 0.200 59.235 59.018 0.028 0.000 1.723 186 C CB -1.173 26.642 27.740 0.124 0.000 1.778 186 C HN 0.592 nan 8.230 nan 0.000 0.572 187 D N 1.618 121.920 120.400 -0.164 0.000 2.182 187 D HA -0.257 4.383 4.640 0.000 0.000 0.201 187 D C 1.785 177.913 176.300 -0.288 0.000 0.986 187 D CA 1.036 54.932 54.000 -0.173 0.000 0.847 187 D CB -0.573 40.145 40.800 -0.137 0.000 0.942 187 D HN 0.632 nan 8.370 nan 0.000 0.467 188 E N 0.215 120.112 120.200 -0.505 0.000 2.209 188 E HA -0.181 4.169 4.350 0.000 0.000 0.196 188 E C 0.858 177.036 176.600 -0.704 0.000 0.993 188 E CA 0.814 56.792 56.400 -0.702 0.000 0.819 188 E CB -0.129 28.937 29.700 -1.057 0.000 0.745 188 E HN 0.423 nan 8.360 nan 0.000 0.477 189 F N -0.232 119.639 119.950 -0.132 0.000 2.653 189 F HA 0.157 4.684 4.527 0.000 0.000 0.304 189 F C 2.067 177.714 175.800 -0.256 0.000 1.092 189 F CA 0.051 57.958 58.000 -0.154 0.000 1.279 189 F CB 0.395 39.336 39.000 -0.098 0.000 1.044 189 F HN -0.045 nan 8.300 nan 0.000 0.564 190 S N -0.212 115.407 115.700 -0.134 0.000 2.465 190 S HA -0.175 4.295 4.470 0.000 0.000 0.241 190 S C 1.292 175.728 174.600 -0.273 0.000 1.000 190 S CA 1.335 59.415 58.200 -0.200 0.000 0.964 190 S CB -0.328 62.779 63.200 -0.155 0.000 0.763 190 S HN 0.421 nan 8.310 nan 0.000 0.512 191 N N 0.428 118.980 118.700 -0.248 0.000 2.171 191 N HA 0.249 4.989 4.740 0.000 0.000 0.212 191 N C -0.211 175.105 175.510 -0.323 0.000 1.184 191 N CA 0.026 52.921 53.050 -0.259 0.000 0.888 191 N CB 0.691 39.086 38.487 -0.153 0.000 1.038 191 N HN 0.528 nan 8.380 nan 0.000 0.517 192 K N -0.278 119.897 120.400 -0.375 0.000 2.123 192 K HA 0.309 4.629 4.320 0.000 0.000 0.248 192 K C -1.359 174.885 176.600 -0.592 0.000 0.969 192 K CA -0.463 55.571 56.287 -0.422 0.000 0.882 192 K CB 1.360 33.595 32.500 -0.441 0.000 1.080 192 K HN -0.121 nan 8.250 nan 0.000 0.441 193 W N 3.311 124.410 121.300 -0.335 0.000 2.554 193 W HA 0.369 5.029 4.660 0.000 0.000 0.324 193 W C -1.121 175.220 176.519 -0.297 0.000 1.018 193 W CA -0.738 56.474 57.345 -0.222 0.000 1.243 193 W CB 0.986 30.395 29.460 -0.084 0.000 1.345 193 W HN 0.366 nan 8.180 nan 0.000 0.441 194 F N 3.436 123.413 119.950 0.046 0.000 2.377 194 F HA 0.398 4.925 4.527 0.000 0.000 0.328 194 F C 0.750 176.736 175.800 0.310 0.000 1.094 194 F CA -0.831 57.205 58.000 0.060 0.000 1.093 194 F CB 0.885 39.767 39.000 -0.198 0.000 1.214 194 F HN -0.097 nan 8.300 nan 0.000 0.518 195 K N 3.391 124.072 120.400 0.468 0.000 2.258 195 K HA 0.326 4.646 4.320 0.000 0.000 0.284 195 K C -0.587 176.245 176.600 0.387 0.000 1.051 195 K CA -0.319 56.185 56.287 0.363 0.000 0.923 195 K CB 0.963 33.585 32.500 0.204 0.000 1.046 195 K HN 0.579 nan 8.250 nan 0.000 0.474 196 L N 1.888 123.314 121.223 0.339 0.000 2.477 196 L HA 0.022 4.362 4.340 0.000 0.000 0.272 196 L C 0.773 177.661 176.870 0.030 0.000 1.157 196 L CA 0.265 55.149 54.840 0.073 0.000 0.889 196 L CB 0.451 42.588 42.059 0.131 0.000 1.158 196 L HN 0.538 nan 8.230 nan 0.000 0.473 197 S N 3.281 118.862 115.700 -0.198 0.000 2.500 197 S HA 0.392 4.862 4.470 0.000 0.000 0.301 197 S C 0.013 174.442 174.600 -0.284 0.000 1.092 197 S CA -0.664 57.474 58.200 -0.104 0.000 1.030 197 S CB 0.913 64.045 63.200 -0.114 0.000 1.031 197 S HN 0.637 nan 8.310 nan 0.000 0.483 198 W N 3.184 124.473 121.300 -0.019 0.000 3.132 198 W HA 0.223 4.883 4.660 0.000 0.000 0.364 198 W C 0.575 177.096 176.519 0.004 0.000 1.129 198 W CA -0.331 57.009 57.345 -0.009 0.000 1.815 198 W CB 0.159 29.612 29.460 -0.012 0.000 1.099 198 W HN 0.773 nan 8.180 nan 0.000 0.605 199 S N -0.558 115.216 115.700 0.123 0.000 2.621 199 S HA 0.573 5.043 4.470 0.000 0.000 0.302 199 S C -0.024 174.619 174.600 0.071 0.000 1.093 199 S CA -0.300 57.955 58.200 0.093 0.000 1.017 199 S CB 2.441 65.683 63.200 0.069 0.000 1.077 199 S HN -0.146 nan 8.310 nan 0.000 0.517 200 T N 3.520 118.116 114.554 0.069 0.000 2.897 200 T HA 0.446 4.796 4.350 0.000 0.000 0.294 200 T C -2.396 172.353 174.700 0.082 0.000 1.004 200 T CA -0.629 61.514 62.100 0.070 0.000 1.106 200 T CB 0.309 69.210 68.868 0.054 0.000 0.949 200 T HN 0.517 nan 8.240 nan 0.000 0.520 201 P HA 0.141 nan 4.420 nan 0.000 0.268 201 P C 0.129 177.471 177.300 0.071 0.000 1.204 201 P CA -0.300 62.857 63.100 0.095 0.000 0.768 201 P CB 0.449 32.168 31.700 0.032 0.000 0.842 202 E N 2.522 122.760 120.200 0.065 0.000 2.418 202 E HA -0.053 4.297 4.350 0.000 0.000 0.261 202 E C 1.256 177.885 176.600 0.048 0.000 1.070 202 E CA 0.140 56.570 56.400 0.050 0.000 0.931 202 E CB 0.508 30.234 29.700 0.044 0.000 0.954 202 E HN 0.434 nan 8.360 nan 0.000 0.439 203 E N 0.814 121.038 120.200 0.039 0.000 2.072 203 E HA -0.130 4.220 4.350 0.000 0.000 0.191 203 E C 1.803 178.424 176.600 0.035 0.000 0.985 203 E CA 1.363 57.784 56.400 0.036 0.000 0.801 203 E CB -0.172 29.543 29.700 0.024 0.000 0.750 203 E HN 0.512 nan 8.360 nan 0.000 0.452 204 S N 0.377 116.096 115.700 0.031 0.000 2.481 204 S HA -0.075 4.395 4.470 0.000 0.000 0.231 204 S C 0.998 175.618 174.600 0.034 0.000 0.996 204 S CA 0.072 58.289 58.200 0.029 0.000 0.942 204 S CB -0.127 63.089 63.200 0.026 0.000 0.768 204 S HN 0.146 nan 8.310 nan 0.000 0.520 205 E N 2.653 122.876 120.200 0.040 0.000 2.415 205 E HA 0.015 4.365 4.350 0.000 0.000 0.263 205 E C -0.139 176.481 176.600 0.033 0.000 0.995 205 E CA -0.342 56.083 56.400 0.042 0.000 0.915 205 E CB 0.299 30.029 29.700 0.048 0.000 0.951 205 E HN 0.306 nan 8.360 nan 0.000 0.449 206 N N 3.245 121.967 118.700 0.037 0.000 2.483 206 N HA -0.057 4.683 4.740 0.000 0.000 0.264 206 N C 0.517 176.028 175.510 0.003 0.000 1.197 206 N CA 0.638 53.705 53.050 0.029 0.000 0.927 206 N CB 1.290 39.815 38.487 0.064 0.000 1.065 206 N HN 0.591 nan 8.380 nan 0.000 0.461 207 A N 5.061 127.860 122.820 -0.035 0.000 1.917 207 A HA -0.222 4.098 4.320 0.000 0.000 0.219 207 A C 1.715 179.276 177.584 -0.039 0.000 1.182 207 A CA 1.443 53.475 52.037 -0.008 0.000 0.633 207 A CB -0.810 18.159 19.000 -0.053 0.000 0.819 207 A HN 0.874 nan 8.150 nan 0.000 0.448 208 H N -0.808 118.294 119.070 0.053 0.000 2.422 208 H HA -0.073 4.483 4.556 0.000 0.000 0.298 208 H C 2.078 177.414 175.328 0.014 0.000 1.098 208 H CA 1.421 57.492 56.048 0.038 0.000 1.315 208 H CB -0.440 29.344 29.762 0.037 0.000 1.382 208 H HN 0.450 nan 8.280 nan 0.000 0.523 209 L N 0.273 121.565 121.223 0.115 0.000 2.023 209 L HA -0.139 4.201 4.340 0.000 0.000 0.205 209 L C 2.178 179.045 176.870 -0.005 0.000 1.073 209 L CA 1.368 56.263 54.840 0.091 0.000 0.745 209 L CB -0.387 41.735 42.059 0.105 0.000 0.900 209 L HN 0.212 nan 8.230 nan 0.000 0.435 210 T N -0.911 113.524 114.554 -0.199 0.000 2.699 210 T HA -0.277 4.073 4.350 0.000 0.000 0.268 210 T C 1.361 175.593 174.700 -0.781 0.000 1.036 210 T CA 1.840 63.509 62.100 -0.718 0.000 1.147 210 T CB -0.430 67.800 68.868 -1.064 0.000 0.862 210 T HN 0.402 nan 8.240 nan 0.000 0.446 211 D N 0.984 121.181 120.400 -0.338 0.000 2.228 211 D HA -0.132 4.508 4.640 0.000 0.000 0.203 211 D C 2.240 178.525 176.300 -0.025 0.000 0.988 211 D CA 1.664 55.608 54.000 -0.093 0.000 0.864 211 D CB -0.191 40.668 40.800 0.097 0.000 0.928 211 D HN 0.564 nan 8.370 nan 0.000 0.469 212 T N -2.505 112.048 114.554 -0.002 0.000 2.995 212 T HA -0.176 4.174 4.350 0.000 0.000 0.269 212 T C 1.519 176.378 174.700 0.265 0.000 1.091 212 T CA 1.115 63.294 62.100 0.131 0.000 1.128 212 T CB -0.536 68.426 68.868 0.157 0.000 0.891 212 T HN 0.491 nan 8.240 nan 0.000 0.492 213 Y N -0.628 119.770 120.300 0.163 0.000 2.641 213 Y HA 0.744 5.294 4.550 0.000 0.000 0.248 213 Y C -0.333 175.658 175.900 0.152 0.000 1.170 213 Y CA -1.313 56.946 58.100 0.264 0.000 1.201 213 Y CB 0.272 38.828 38.460 0.160 0.000 1.232 213 Y HN -0.005 nan 8.280 nan 0.000 0.537 214 V N 3.485 123.287 119.914 -0.186 0.000 2.304 214 V HA 0.276 4.396 4.120 0.000 0.000 0.278 214 V C -1.666 174.286 176.094 -0.237 0.000 1.018 214 V CA -1.788 60.365 62.300 -0.244 0.000 0.814 214 V CB 1.656 33.305 31.823 -0.291 0.000 1.021 214 V HN -0.007 nan 8.190 nan 0.000 0.440 215 P HA -0.093 nan 4.420 nan 0.000 0.216 215 P C 0.392 177.562 177.300 -0.217 0.000 1.157 215 P CA 1.880 64.487 63.100 -0.823 0.000 0.880 215 P CB 0.365 31.110 31.700 -1.592 0.000 0.791 216 A N -3.085 119.639 122.820 -0.160 0.000 2.456 216 A HA 0.622 4.942 4.320 0.000 0.000 0.294 216 A C -1.351 176.308 177.584 0.124 0.000 1.057 216 A CA -0.723 51.351 52.037 0.062 0.000 0.623 216 A CB 0.659 19.734 19.000 0.126 0.000 1.338 216 A HN -0.163 nan 8.150 nan 0.000 0.464 217 R N -0.515 120.112 120.500 0.212 0.000 2.599 217 R HA 0.607 4.947 4.340 0.000 0.000 0.295 217 R C -1.698 174.790 176.300 0.313 0.000 0.963 217 R CA -0.436 55.788 56.100 0.206 0.000 0.883 217 R CB 1.988 32.308 30.300 0.035 0.000 1.171 217 R HN 0.611 nan 8.270 nan 0.000 0.450 218 F N 3.202 123.219 119.950 0.112 0.000 2.420 218 F HA 0.455 4.982 4.527 0.000 0.000 0.342 218 F C -0.834 174.957 175.800 -0.016 0.000 1.113 218 F CA -0.774 57.133 58.000 -0.155 0.000 1.059 218 F CB 1.197 40.110 39.000 -0.144 0.000 1.128 218 F HN 0.091 nan 8.300 nan 0.000 0.475 219 V N 6.519 125.979 119.914 -0.756 0.000 2.555 219 V HA 0.600 4.720 4.120 0.000 0.000 0.302 219 V C -0.806 174.838 176.094 -0.750 0.000 1.038 219 V CA -0.861 61.117 62.300 -0.536 0.000 0.887 219 V CB 1.736 33.391 31.823 -0.280 0.000 0.991 219 V HN 0.595 nan 8.190 nan 0.000 0.434 220 V N 5.253 124.926 119.914 -0.402 0.000 2.540 220 V HA 0.645 4.765 4.120 0.000 0.000 0.302 220 V C -0.142 175.909 176.094 -0.072 0.000 1.035 220 V CA -0.651 61.477 62.300 -0.286 0.000 0.873 220 V CB 2.037 33.799 31.823 -0.101 0.000 0.992 220 V HN 0.871 nan 8.190 nan 0.000 0.428 221 R N 1.475 121.945 120.500 -0.051 0.000 2.808 221 R HA 0.698 5.038 4.340 0.000 0.000 0.272 221 R C -0.878 175.509 176.300 0.145 0.000 0.995 221 R CA -0.451 55.678 56.100 0.050 0.000 0.917 221 R CB 2.282 32.585 30.300 0.005 0.000 1.217 221 R HN 0.712 nan 8.270 nan 0.000 0.471 222 S N -0.224 115.578 115.700 0.169 0.000 2.509 222 S HA 0.096 4.566 4.470 0.000 0.000 0.297 222 S C 0.532 175.205 174.600 0.122 0.000 1.118 222 S CA -0.737 57.586 58.200 0.206 0.000 1.074 222 S CB 1.123 64.400 63.200 0.128 0.000 1.038 222 S HN 0.726 nan 8.310 nan 0.000 0.498 223 D N 2.607 123.087 120.400 0.133 0.000 2.289 223 D HA 0.027 4.667 4.640 0.000 0.000 0.207 223 D C 0.144 176.589 176.300 0.241 0.000 0.966 223 D CA 0.547 54.632 54.000 0.142 0.000 0.868 223 D CB 0.044 40.911 40.800 0.112 0.000 0.943 223 D HN 0.370 nan 8.370 nan 0.000 0.514 224 F N 0.193 120.154 119.950 0.018 0.000 2.654 224 F HA 0.428 4.955 4.527 0.000 0.000 0.308 224 F C -2.662 173.140 175.800 0.004 0.000 1.108 224 F CA -2.322 55.683 58.000 0.009 0.000 0.957 224 F CB 1.957 40.964 39.000 0.012 0.000 1.309 224 F HN -0.381 nan 8.300 nan 0.000 0.446 225 P HA 0.259 nan 4.420 nan 0.000 0.271 225 P C -1.147 176.109 177.300 -0.074 0.000 1.216 225 P CA -0.184 62.754 63.100 -0.271 0.000 0.771 225 P CB 0.769 32.218 31.700 -0.419 0.000 0.864 226 V N 1.357 121.258 119.914 -0.022 0.000 2.837 226 V HA 0.248 4.368 4.120 0.000 0.000 0.310 226 V C 1.182 177.277 176.094 0.002 0.000 1.059 226 V CA -0.405 61.912 62.300 0.029 0.000 1.004 226 V CB 1.345 33.179 31.823 0.017 0.000 1.045 226 V HN 0.284 nan 8.190 nan 0.000 0.465 227 V N 1.375 121.303 119.914 0.024 0.000 2.346 227 V HA -0.006 4.114 4.120 0.000 0.000 0.244 227 V C 1.164 177.258 176.094 -0.000 0.000 1.037 227 V CA 1.985 64.292 62.300 0.011 0.000 1.029 227 V CB -0.504 31.334 31.823 0.026 0.000 0.663 227 V HN 1.037 nan 8.190 nan 0.000 0.454 228 T N 0.865 115.421 114.554 0.004 0.000 2.807 228 T HA 0.714 5.064 4.350 0.000 0.000 0.279 228 T C -0.073 174.618 174.700 -0.015 0.000 0.993 228 T CA -0.119 61.978 62.100 -0.004 0.000 0.970 228 T CB 1.627 70.498 68.868 0.005 0.000 0.950 228 T HN 0.425 nan 8.240 nan 0.000 0.441 229 A N 3.281 126.086 122.820 -0.025 0.000 2.483 229 A HA 0.556 4.876 4.320 0.000 0.000 0.238 229 A C 0.197 177.759 177.584 -0.036 0.000 1.070 229 A CA -0.209 51.803 52.037 -0.042 0.000 0.770 229 A CB -0.116 18.858 19.000 -0.042 0.000 1.008 229 A HN 0.970 nan 8.150 nan 0.000 0.497 230 D N -0.808 119.556 120.400 -0.060 0.000 2.713 230 D HA 0.359 4.999 4.640 0.000 0.000 0.306 230 D C -0.881 175.371 176.300 -0.079 0.000 1.299 230 D CA -0.512 53.461 54.000 -0.044 0.000 0.823 230 D CB 0.685 41.475 40.800 -0.017 0.000 1.353 230 D HN 0.445 nan 8.370 nan 0.000 0.447 231 Q N -0.003 119.775 119.800 -0.037 0.000 2.771 231 Q HA 0.361 4.701 4.340 0.000 0.000 0.247 231 Q C -2.168 173.848 176.000 0.027 0.000 0.986 231 Q CA -1.739 54.048 55.803 -0.027 0.000 0.713 231 Q CB 1.547 30.294 28.738 0.014 0.000 1.241 231 Q HN 0.125 nan 8.270 nan 0.000 0.488 232 P HA 0.002 nan 4.420 nan 0.000 0.222 232 P C 0.117 177.569 177.300 0.253 0.000 1.147 232 P CA 0.875 64.111 63.100 0.227 0.000 0.790 232 P CB 0.363 32.279 31.700 0.359 0.000 0.780 233 G N -2.871 106.091 108.800 0.271 0.000 2.548 233 G HA2 0.358 4.318 3.960 0.000 0.000 0.301 233 G HA3 0.358 4.318 3.960 0.000 0.000 0.301 233 G C -1.904 172.961 174.900 -0.058 0.000 1.349 233 G CA -0.450 44.627 45.100 -0.038 0.000 0.792 233 G HN -0.167 nan 8.290 nan 0.000 0.481 234 H N -0.579 118.471 119.070 -0.032 0.000 2.529 234 H HA 0.571 5.127 4.556 0.000 0.000 0.348 234 H C -0.522 174.715 175.328 -0.152 0.000 1.152 234 H CA -0.464 55.578 56.048 -0.010 0.000 1.202 234 H CB 1.975 31.777 29.762 0.068 0.000 1.562 234 H HN 0.217 nan 8.280 nan 0.000 0.515 235 L N 2.758 123.883 121.223 -0.164 0.000 2.280 235 L HA 0.273 4.613 4.340 0.000 0.000 0.287 235 L C -0.771 175.797 176.870 -0.504 0.000 1.023 235 L CA -0.549 54.168 54.840 -0.206 0.000 0.819 235 L CB 0.791 42.734 42.059 -0.193 0.000 1.212 235 L HN 0.389 nan 8.230 nan 0.000 0.420 236 W N 4.288 125.575 121.300 -0.022 0.000 2.627 236 W HA 0.622 5.282 4.660 0.000 0.000 0.339 236 W C -0.641 175.774 176.519 -0.173 0.000 1.058 236 W CA -0.642 56.671 57.345 -0.052 0.000 1.223 236 W CB 1.719 31.177 29.460 -0.003 0.000 1.389 236 W HN 0.167 nan 8.180 nan 0.000 0.541 237 L N 3.122 124.369 121.223 0.039 0.000 2.341 237 L HA 0.610 4.950 4.340 0.000 0.000 0.278 237 L C -0.729 176.043 176.870 -0.164 0.000 1.005 237 L CA -1.027 53.683 54.840 -0.216 0.000 0.818 237 L CB 1.098 42.890 42.059 -0.445 0.000 1.259 237 L HN 0.412 nan 8.230 nan 0.000 0.418 238 R N 3.365 123.754 120.500 -0.185 0.000 2.295 238 R HA 0.713 5.053 4.340 0.000 0.000 0.324 238 R C -0.806 175.413 176.300 -0.135 0.000 0.968 238 R CA -0.421 55.632 56.100 -0.078 0.000 0.837 238 R CB 1.509 31.835 30.300 0.043 0.000 1.133 238 R HN 0.806 nan 8.270 nan 0.000 0.450 239 S N 2.411 118.035 115.700 -0.127 0.000 2.595 239 S HA 0.640 5.110 4.470 0.000 0.000 0.281 239 S C -0.762 173.884 174.600 0.076 0.000 1.117 239 S CA -1.085 57.054 58.200 -0.102 0.000 0.873 239 S CB 2.645 65.596 63.200 -0.416 0.000 1.108 239 S HN 0.636 nan 8.310 nan 0.000 0.477 240 R N 1.008 121.620 120.500 0.187 0.000 2.533 240 R HA 0.684 5.024 4.340 0.000 0.000 0.288 240 R C -1.275 175.163 176.300 0.230 0.000 1.039 240 R CA -0.667 55.538 56.100 0.177 0.000 0.909 240 R CB 1.139 31.528 30.300 0.148 0.000 1.195 240 R HN 0.934 nan 8.270 nan 0.000 0.438 241 I N 0.814 121.522 120.570 0.230 0.000 3.074 241 I HA 0.545 4.715 4.170 0.000 0.000 0.310 241 I C -1.467 174.771 176.117 0.202 0.000 1.153 241 I CA -1.320 60.143 61.300 0.272 0.000 0.993 241 I CB 2.349 40.643 38.000 0.490 0.000 1.237 241 I HN 0.382 nan 8.210 nan 0.000 0.443 242 L N 3.781 125.109 121.223 0.174 0.000 2.317 242 L HA 0.610 4.950 4.340 0.000 0.000 0.281 242 L C -0.882 176.193 176.870 0.341 0.000 1.024 242 L CA -0.693 54.242 54.840 0.158 0.000 0.810 242 L CB 1.842 43.831 42.059 -0.117 0.000 1.240 242 L HN 0.484 nan 8.230 nan 0.000 0.427 243 L N 3.736 125.094 121.223 0.225 0.000 2.346 243 L HA 0.642 4.982 4.340 0.000 0.000 0.276 243 L C -0.422 176.509 176.870 0.102 0.000 1.006 243 L CA -0.499 54.383 54.840 0.070 0.000 0.817 243 L CB 2.091 43.844 42.059 -0.508 0.000 1.272 243 L HN 0.541 nan 8.230 nan 0.000 0.421 244 K N 1.742 122.210 120.400 0.113 0.000 2.546 244 K HA 0.711 5.031 4.320 0.000 0.000 0.264 244 K C -0.856 175.842 176.600 0.164 0.000 0.937 244 K CA -0.200 56.139 56.287 0.086 0.000 0.833 244 K CB 2.371 34.539 32.500 -0.553 0.000 1.378 244 K HN 0.747 nan 8.250 nan 0.000 0.432 245 G N 1.356 110.285 108.800 0.217 0.000 3.172 245 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 245 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 245 G C -0.876 174.119 174.900 0.157 0.000 1.009 245 G CA -0.174 45.008 45.100 0.137 0.000 0.787 245 G HN 0.498 nan 8.290 nan 0.000 0.559 246 S N 0.304 116.039 115.700 0.058 0.000 2.525 246 S HA 0.858 5.328 4.470 0.000 0.000 0.278 246 S C 0.473 175.043 174.600 -0.049 0.000 1.234 246 S CA 0.382 58.552 58.200 -0.050 0.000 1.058 246 S CB 1.011 64.181 63.200 -0.050 0.000 0.983 246 S HN 2.077 nan 8.310 nan 0.000 0.495 247 V N 1.630 121.485 119.914 -0.097 0.000 3.204 247 V HA 0.680 4.800 4.120 0.000 0.000 0.298 247 V C -0.197 175.831 176.094 -0.109 0.000 1.328 247 V CA -1.085 61.174 62.300 -0.069 0.000 1.035 247 V CB 1.245 33.054 31.823 -0.024 0.000 1.095 247 V HN 0.735 nan 8.190 nan 0.000 0.442 248 S N 2.025 117.670 115.700 -0.092 0.000 2.499 248 S HA 0.473 4.943 4.470 0.000 0.000 0.275 248 S C -1.341 173.180 174.600 -0.133 0.000 1.257 248 S CA -0.788 57.348 58.200 -0.108 0.000 1.050 248 S CB 1.159 64.309 63.200 -0.084 0.000 0.937 248 S HN 0.746 nan 8.310 nan 0.000 0.490 249 P HA -0.166 nan 4.420 nan 0.000 0.216 249 P C 1.613 178.773 177.300 -0.234 0.000 1.154 249 P CA 1.672 64.635 63.100 -0.229 0.000 0.865 249 P CB -0.067 31.508 31.700 -0.208 0.000 0.789 250 S N -1.697 113.905 115.700 -0.163 0.000 2.447 250 S HA -0.116 4.354 4.470 0.000 0.000 0.233 250 S C 1.734 176.267 174.600 -0.113 0.000 1.006 250 S CA 1.690 59.808 58.200 -0.137 0.000 0.957 250 S CB -1.799 61.342 63.200 -0.097 0.000 0.773 250 S HN 0.313 nan 8.310 nan 0.000 0.507 251 T N -1.473 113.022 114.554 -0.099 0.000 3.086 251 T HA 0.227 4.577 4.350 0.000 0.000 0.250 251 T C 0.384 175.052 174.700 -0.053 0.000 1.074 251 T CA -0.448 61.614 62.100 -0.064 0.000 0.988 251 T CB -0.476 68.364 68.868 -0.046 0.000 0.988 251 T HN 0.241 nan 8.240 nan 0.000 0.530 252 N N 1.909 120.550 118.700 -0.098 0.000 2.402 252 N HA 0.365 5.105 4.740 0.000 0.000 0.252 252 N C -0.639 174.872 175.510 0.001 0.000 1.118 252 N CA -0.281 52.737 53.050 -0.053 0.000 0.945 252 N CB 0.133 38.525 38.487 -0.158 0.000 1.147 252 N HN 0.474 nan 8.380 nan 0.000 0.495 253 L N 0.000 121.292 121.223 0.115 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.941 54.840 0.168 0.000 0.813 253 L CB 0.000 42.102 42.059 0.072 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502