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 3mz1_1_A DATA FIRST_RESID 83 DATA SEQUENCE LPKGRLRVET ASAFANLVII PALPEFHKKY PDIQIDLGVS DRTXXYLAEN DATA SEQUENCE VDCAIRAGTL TDQSLIARRI TEXKFVACAS RDFLERHPVP QHPSDLEKNC DATA SEQUENCE YVVGYFLPKX XQQXPFHFRR GNEEIEVSGR YTXAANESTT YLAAARAGLG DATA SEQUENCE VIQAPLFXVR EDLRNGTXVP VLPDWQVEPX PIYLVYPPNR HLSSRLRVFA DATA SEQUENCE DWVVKVXAQS QN 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.915 176.870 0.074 0.000 1.165 83 L CA 0.000 54.905 54.840 0.108 0.000 0.813 83 L CB 0.000 42.110 42.059 0.085 0.000 0.961 84 P HA 0.399 nan 4.420 nan 0.000 0.271 84 P C -1.333 175.976 177.300 0.015 0.000 1.233 84 P CA -0.276 62.829 63.100 0.008 0.000 0.789 84 P CB 0.553 32.222 31.700 -0.051 0.000 0.951 85 K N 0.250 120.658 120.400 0.012 0.000 2.551 85 K HA 0.706 5.027 4.320 0.001 0.000 0.269 85 K C -0.452 176.158 176.600 0.017 0.000 0.949 85 K CA -0.823 55.475 56.287 0.019 0.000 0.849 85 K CB 2.449 34.959 32.500 0.016 0.000 1.411 85 K HN 0.800 nan 8.250 nan 0.000 0.432 86 G N 0.993 109.807 108.800 0.022 0.000 2.316 86 G HA2 -0.074 3.886 3.960 0.001 0.000 0.349 86 G HA3 -0.074 3.886 3.960 0.001 0.000 0.349 86 G C -1.736 173.172 174.900 0.013 0.000 1.274 86 G CA -0.993 44.116 45.100 0.016 0.000 1.018 86 G HN 0.535 nan 8.290 nan 0.000 0.486 87 R N -0.717 119.785 120.500 0.003 0.000 2.540 87 R HA 0.797 5.137 4.340 0.001 0.000 0.287 87 R C -0.614 175.666 176.300 -0.033 0.000 0.980 87 R CA -0.734 55.358 56.100 -0.013 0.000 0.966 87 R CB 0.776 31.069 30.300 -0.011 0.000 1.106 87 R HN 0.497 nan 8.270 nan 0.000 0.480 88 L N 3.130 124.305 121.223 -0.080 0.000 2.385 88 L HA 0.502 4.842 4.340 0.001 0.000 0.273 88 L C -0.636 176.153 176.870 -0.134 0.000 0.990 88 L CA -1.120 53.644 54.840 -0.128 0.000 0.821 88 L CB 1.991 43.887 42.059 -0.272 0.000 1.279 88 L HN 0.489 nan 8.230 nan 0.000 0.412 89 R N 2.545 122.992 120.500 -0.088 0.000 2.255 89 R HA 0.654 4.995 4.340 0.001 0.000 0.326 89 R C -1.632 174.624 176.300 -0.073 0.000 0.986 89 R CA -0.344 55.715 56.100 -0.068 0.000 0.847 89 R CB 1.188 31.473 30.300 -0.025 0.000 1.111 89 R HN 0.351 nan 8.270 nan 0.000 0.452 90 V N 4.547 124.414 119.914 -0.079 0.000 2.588 90 V HA 0.447 4.567 4.120 0.001 0.000 0.304 90 V C -0.532 175.566 176.094 0.007 0.000 1.042 90 V CA -0.863 61.408 62.300 -0.047 0.000 0.877 90 V CB 1.967 33.733 31.823 -0.095 0.000 0.996 90 V HN 0.724 nan 8.190 nan 0.000 0.425 91 E N 1.960 122.177 120.200 0.028 0.000 2.179 91 E HA 0.750 5.101 4.350 0.001 0.000 0.275 91 E C -0.425 176.218 176.600 0.072 0.000 0.945 91 E CA -0.166 56.259 56.400 0.042 0.000 0.792 91 E CB 2.446 32.165 29.700 0.032 0.000 1.125 91 E HN 0.747 nan 8.360 nan 0.000 0.397 92 T N -0.270 114.337 114.554 0.088 0.000 2.718 92 T HA 0.567 4.918 4.350 0.001 0.000 0.306 92 T C -1.463 173.302 174.700 0.107 0.000 1.485 92 T CA -0.335 61.849 62.100 0.140 0.000 0.997 92 T CB 1.181 70.170 68.868 0.202 0.000 1.504 92 T HN 0.446 nan 8.240 nan 0.000 0.497 93 A N 1.091 123.976 122.820 0.108 0.000 2.371 93 A HA 0.532 4.852 4.320 0.001 0.000 0.257 93 A C 1.674 179.242 177.584 -0.026 0.000 1.089 93 A CA 0.488 52.502 52.037 -0.038 0.000 0.794 93 A CB 0.140 18.993 19.000 -0.245 0.000 1.029 93 A HN 1.363 nan 8.150 nan 0.000 0.488 94 S N 1.774 117.454 115.700 -0.033 0.000 2.399 94 S HA -0.129 4.341 4.470 0.001 0.000 0.231 94 S C 1.894 176.495 174.600 0.003 0.000 1.022 94 S CA 1.430 59.631 58.200 0.002 0.000 0.983 94 S CB -0.707 62.491 63.200 -0.004 0.000 0.803 94 S HN 1.341 nan 8.310 nan 0.000 0.480 95 A N 1.467 124.238 122.820 -0.081 0.000 1.883 95 A HA 0.069 4.389 4.320 0.001 0.000 0.217 95 A C 1.927 179.586 177.584 0.127 0.000 1.186 95 A CA 1.581 53.588 52.037 -0.051 0.000 0.624 95 A CB -1.044 17.846 19.000 -0.183 0.000 0.822 95 A HN 0.524 nan 8.150 nan 0.000 0.444 96 F N 0.074 120.099 119.950 0.125 0.000 2.146 96 F HA 0.009 4.537 4.527 0.001 0.000 0.298 96 F C 2.832 178.665 175.800 0.053 0.000 1.096 96 F CA 0.253 58.291 58.000 0.064 0.000 1.275 96 F CB -1.228 37.768 39.000 -0.005 0.000 1.008 96 F HN 0.270 nan 8.300 nan 0.000 0.480 97 A N 0.547 123.512 122.820 0.241 0.000 1.858 97 A HA -0.229 4.091 4.320 0.001 0.000 0.216 97 A C 2.082 179.751 177.584 0.142 0.000 1.190 97 A CA 2.119 54.257 52.037 0.168 0.000 0.617 97 A CB -1.181 17.893 19.000 0.124 0.000 0.827 97 A HN 0.497 nan 8.150 nan 0.000 0.443 98 N N -0.516 118.257 118.700 0.121 0.000 2.216 98 N HA 0.022 4.763 4.740 0.001 0.000 0.183 98 N C 1.522 177.100 175.510 0.113 0.000 1.017 98 N CA 1.171 54.280 53.050 0.098 0.000 0.861 98 N CB -0.133 38.395 38.487 0.067 0.000 0.986 98 N HN 0.395 nan 8.380 nan 0.000 0.428 99 L N -0.048 121.268 121.223 0.155 0.000 2.416 99 L HA 0.108 4.449 4.340 0.001 0.000 0.216 99 L C 1.400 178.375 176.870 0.175 0.000 1.098 99 L CA 0.261 55.206 54.840 0.176 0.000 0.840 99 L CB 0.393 42.603 42.059 0.252 0.000 0.981 99 L HN 0.029 nan 8.230 nan 0.000 0.462 100 V N -1.292 118.716 119.914 0.158 0.000 3.161 100 V HA 0.062 4.182 4.120 0.001 0.000 0.221 100 V C 1.899 178.012 176.094 0.031 0.000 1.296 100 V CA 0.168 62.505 62.300 0.061 0.000 1.306 100 V CB 0.542 32.346 31.823 -0.032 0.000 1.171 100 V HN 0.064 nan 8.190 nan 0.000 0.513 101 I N 0.174 120.781 120.570 0.061 0.000 2.133 101 I HA -0.172 3.999 4.170 0.001 0.000 0.238 101 I C 2.356 178.613 176.117 0.233 0.000 1.074 101 I CA 1.550 62.916 61.300 0.111 0.000 1.342 101 I CB -0.270 37.816 38.000 0.144 0.000 1.053 101 I HN 0.229 nan 8.210 nan 0.000 0.404 102 I N 1.034 121.714 120.570 0.184 0.000 2.163 102 I HA -0.170 4.001 4.170 0.001 0.000 0.243 102 I C -0.400 175.818 176.117 0.167 0.000 1.085 102 I CA 1.834 63.236 61.300 0.170 0.000 1.347 102 I CB -2.008 36.064 38.000 0.121 0.000 1.044 102 I HN 0.112 nan 8.210 nan 0.000 0.408 103 P HA -0.082 nan 4.420 nan 0.000 0.222 103 P C 1.129 178.529 177.300 0.167 0.000 1.147 103 P CA 1.525 64.703 63.100 0.129 0.000 0.790 103 P CB 0.017 31.778 31.700 0.101 0.000 0.780 104 A N -1.537 121.424 122.820 0.235 0.000 2.169 104 A HA 0.065 4.386 4.320 0.001 0.000 0.210 104 A C 1.822 179.716 177.584 0.517 0.000 1.168 104 A CA 0.129 52.372 52.037 0.344 0.000 0.813 104 A CB -1.119 18.059 19.000 0.297 0.000 0.861 104 A HN 0.067 nan 8.150 nan 0.000 0.481 105 L N 0.680 122.160 121.223 0.427 0.000 2.127 105 L HA -0.042 4.298 4.340 0.001 0.000 0.211 105 L C -0.930 176.058 176.870 0.197 0.000 1.089 105 L CA 2.079 57.079 54.840 0.266 0.000 0.757 105 L CB -1.013 41.170 42.059 0.206 0.000 0.899 105 L HN 0.150 nan 8.230 nan 0.000 0.434 106 P HA -0.204 nan 4.420 nan 0.000 0.216 106 P C 1.375 178.771 177.300 0.160 0.000 1.150 106 P CA 1.629 64.835 63.100 0.176 0.000 0.837 106 P CB -0.039 31.744 31.700 0.138 0.000 0.786 107 E N -1.102 119.205 120.200 0.180 0.000 2.077 107 E HA -0.232 4.118 4.350 0.001 0.000 0.193 107 E C 1.911 178.551 176.600 0.067 0.000 0.989 107 E CA 0.933 57.421 56.400 0.147 0.000 0.800 107 E CB -1.414 28.433 29.700 0.246 0.000 0.746 107 E HN 0.156 nan 8.360 nan 0.000 0.452 108 F N 1.569 121.400 119.950 -0.197 0.000 2.102 108 F HA -0.173 4.355 4.527 0.001 0.000 0.298 108 F C 2.487 178.199 175.800 -0.146 0.000 1.105 108 F CA 2.142 59.872 58.000 -0.451 0.000 1.239 108 F CB -0.489 37.763 39.000 -1.246 0.000 0.991 108 F HN 0.156 nan 8.300 nan 0.000 0.474 109 H N 0.347 119.392 119.070 -0.043 0.000 2.387 109 H HA -0.166 4.391 4.556 0.001 0.000 0.299 109 H C 2.301 177.542 175.328 -0.144 0.000 1.090 109 H CA 2.323 58.329 56.048 -0.070 0.000 1.332 109 H CB -0.352 29.424 29.762 0.023 0.000 1.386 109 H HN 0.332 nan 8.280 nan 0.000 0.516 110 K N 0.415 120.677 120.400 -0.231 0.000 2.097 110 K HA -0.124 4.196 4.320 0.001 0.000 0.206 110 K C 2.022 178.400 176.600 -0.370 0.000 1.049 110 K CA 1.478 57.591 56.287 -0.290 0.000 0.933 110 K CB 0.078 32.497 32.500 -0.136 0.000 0.717 110 K HN 0.257 nan 8.250 nan 0.000 0.442 111 K N -0.729 119.400 120.400 -0.451 0.000 2.031 111 K HA -0.095 4.225 4.320 0.001 0.000 0.205 111 K C 0.021 176.051 176.600 -0.949 0.000 1.049 111 K CA 1.047 56.898 56.287 -0.727 0.000 0.939 111 K CB 0.130 32.084 32.500 -0.910 0.000 0.717 111 K HN 0.130 nan 8.250 nan 0.000 0.438 112 Y N 0.019 120.006 120.300 -0.521 0.000 2.863 112 Y HA 0.234 4.785 4.550 0.001 0.000 0.348 112 Y C -2.143 173.540 175.900 -0.362 0.000 1.028 112 Y CA -2.532 55.287 58.100 -0.467 0.000 1.213 112 Y CB 1.158 39.210 38.460 -0.679 0.000 1.120 112 Y HN 0.036 nan 8.280 nan 0.000 0.598 113 P HA -0.107 nan 4.420 nan 0.000 0.222 113 P C 0.577 177.877 177.300 -0.000 0.000 1.147 113 P CA 1.506 64.438 63.100 -0.280 0.000 0.790 113 P CB 0.483 32.034 31.700 -0.249 0.000 0.780 114 D N -1.236 119.173 120.400 0.015 0.000 2.340 114 D HA 0.135 4.775 4.640 0.001 0.000 0.217 114 D C 0.652 176.992 176.300 0.066 0.000 1.081 114 D CA 0.151 54.179 54.000 0.047 0.000 0.842 114 D CB 0.359 41.172 40.800 0.023 0.000 0.934 114 D HN 0.247 nan 8.370 nan 0.000 0.511 115 I N 1.355 121.982 120.570 0.094 0.000 2.342 115 I HA 0.123 4.293 4.170 0.001 0.000 0.291 115 I C 0.447 176.641 176.117 0.128 0.000 1.010 115 I CA -0.313 61.053 61.300 0.110 0.000 1.308 115 I CB 1.241 39.337 38.000 0.159 0.000 1.400 115 I HN -0.381 nan 8.210 nan 0.000 0.488 116 Q N 6.071 125.908 119.800 0.062 0.000 2.274 116 Q HA 0.646 4.986 4.340 0.001 0.000 0.260 116 Q C -1.121 174.864 176.000 -0.024 0.000 0.974 116 Q CA -0.752 55.066 55.803 0.025 0.000 0.876 116 Q CB 2.866 31.609 28.738 0.009 0.000 1.297 116 Q HN 0.543 nan 8.270 nan 0.000 0.446 117 I N 2.197 122.739 120.570 -0.046 0.000 2.447 117 I HA 0.227 4.398 4.170 0.001 0.000 0.287 117 I C -1.044 175.029 176.117 -0.074 0.000 1.023 117 I CA -0.758 60.474 61.300 -0.113 0.000 1.083 117 I CB 1.897 39.792 38.000 -0.174 0.000 1.245 117 I HN 0.362 nan 8.210 nan 0.000 0.434 118 D N 6.691 127.046 120.400 -0.075 0.000 2.347 118 D HA 0.309 4.950 4.640 0.001 0.000 0.235 118 D C -0.650 175.625 176.300 -0.042 0.000 1.149 118 D CA -0.206 53.768 54.000 -0.044 0.000 0.850 118 D CB 1.829 42.609 40.800 -0.032 0.000 1.061 118 D HN 0.140 nan 8.370 nan 0.000 0.487 119 L N 2.764 123.976 121.223 -0.018 0.000 2.264 119 L HA 0.471 4.811 4.340 0.001 0.000 0.287 119 L C 0.380 177.259 176.870 0.015 0.000 1.039 119 L CA -0.472 54.370 54.840 0.004 0.000 0.829 119 L CB 1.207 43.284 42.059 0.029 0.000 1.211 119 L HN 0.302 nan 8.230 nan 0.000 0.427 120 G N 4.745 113.554 108.800 0.016 0.000 2.339 120 G HA2 0.523 4.483 3.960 0.001 0.000 0.287 120 G HA3 0.523 4.483 3.960 0.001 0.000 0.287 120 G C -1.059 173.859 174.900 0.030 0.000 1.163 120 G CA -0.330 44.781 45.100 0.019 0.000 0.872 120 G HN 0.431 nan 8.290 nan 0.000 0.464 121 V N 1.649 121.578 119.914 0.025 0.000 2.448 121 V HA 0.783 4.903 4.120 0.001 0.000 0.295 121 V C 0.140 176.242 176.094 0.013 0.000 1.025 121 V CA -0.514 61.802 62.300 0.027 0.000 0.859 121 V CB 1.259 33.098 31.823 0.026 0.000 0.988 121 V HN 0.900 nan 8.190 nan 0.000 0.431 122 S N 2.330 118.037 115.700 0.011 0.000 2.586 122 S HA 0.344 4.815 4.470 0.001 0.000 0.277 122 S C -0.523 174.075 174.600 -0.005 0.000 1.131 122 S CA -0.496 57.702 58.200 -0.004 0.000 0.848 122 S CB 1.926 65.126 63.200 -0.000 0.000 1.091 122 S HN 0.752 nan 8.310 nan 0.000 0.453 123 D N 1.524 121.913 120.400 -0.019 0.000 2.339 123 D HA 0.139 4.780 4.640 0.001 0.000 0.217 123 D C 1.060 177.366 176.300 0.011 0.000 1.050 123 D CA 0.071 54.071 54.000 -0.001 0.000 0.856 123 D CB 0.107 40.923 40.800 0.027 0.000 0.922 123 D HN 0.581 nan 8.370 nan 0.000 0.518 124 R N 0.513 121.011 120.500 -0.004 0.000 2.817 124 R HA 0.063 4.404 4.340 0.001 0.000 0.264 124 R C 0.811 177.125 176.300 0.022 0.000 1.009 124 R CA 0.183 56.285 56.100 0.002 0.000 1.133 124 R CB -0.352 29.950 30.300 0.002 0.000 1.013 124 R HN -0.027 nan 8.270 nan 0.000 0.453 129 L N 5.682 126.816 121.223 -0.149 0.000 2.698 129 L HA 0.542 4.882 4.340 0.001 0.000 0.272 129 L C 0.612 177.475 176.870 -0.011 0.000 1.154 129 L CA 0.729 55.528 54.840 -0.069 0.000 0.964 129 L CB -0.327 41.666 42.059 -0.110 0.000 1.272 129 L HN 0.677 nan 8.230 nan 0.000 0.483 130 A N 4.747 127.656 122.820 0.149 0.000 2.547 130 A HA 0.073 4.393 4.320 0.001 0.000 0.233 130 A C 1.245 178.904 177.584 0.125 0.000 1.067 130 A CA -0.090 52.074 52.037 0.211 0.000 0.763 130 A CB 0.121 19.201 19.000 0.135 0.000 1.007 130 A HN 0.811 nan 8.150 nan 0.000 0.506 131 E N 1.299 121.589 120.200 0.149 0.000 2.204 131 E HA -0.185 4.166 4.350 0.001 0.000 0.195 131 E C 1.617 178.249 176.600 0.053 0.000 0.990 131 E CA 1.296 57.745 56.400 0.081 0.000 0.821 131 E CB -0.234 29.514 29.700 0.080 0.000 0.750 131 E HN 0.898 nan 8.360 nan 0.000 0.477 132 N N 0.699 119.432 118.700 0.056 0.000 2.459 132 N HA -0.077 4.663 4.740 0.001 0.000 0.181 132 N C 0.452 175.981 175.510 0.030 0.000 1.046 132 N CA 0.281 53.353 53.050 0.037 0.000 0.904 132 N CB 0.162 38.669 38.487 0.033 0.000 0.964 132 N HN -0.115 nan 8.380 nan 0.000 0.444 133 V N 2.421 122.357 119.914 0.036 0.000 2.432 133 V HA 0.056 4.177 4.120 0.001 0.000 0.275 133 V C 0.779 176.894 176.094 0.036 0.000 1.043 133 V CA -0.457 61.859 62.300 0.027 0.000 0.925 133 V CB 1.574 33.412 31.823 0.025 0.000 0.985 133 V HN 0.099 nan 8.190 nan 0.000 0.466 134 D N 2.682 123.102 120.400 0.033 0.000 2.149 134 D HA 0.003 4.644 4.640 0.001 0.000 0.201 134 D C 0.619 176.997 176.300 0.131 0.000 0.972 134 D CA 1.403 55.448 54.000 0.075 0.000 0.835 134 D CB 0.429 41.258 40.800 0.048 0.000 0.966 134 D HN 0.760 nan 8.370 nan 0.000 0.476 135 C N -1.724 117.609 119.300 0.055 0.000 3.312 135 C HA 0.841 5.302 4.460 0.001 0.000 0.332 135 C C -1.380 173.593 174.990 -0.029 0.000 1.340 135 C CA -1.133 57.873 59.018 -0.020 0.000 1.265 135 C CB 1.426 29.126 27.740 -0.067 0.000 1.563 135 C HN 0.221 nan 8.230 nan 0.000 0.471 136 A N 0.883 123.655 122.820 -0.080 0.000 2.475 136 A HA 0.877 5.197 4.320 0.001 0.000 0.301 136 A C -1.462 176.101 177.584 -0.035 0.000 1.059 136 A CA -0.473 51.551 52.037 -0.022 0.000 0.710 136 A CB 0.930 19.923 19.000 -0.012 0.000 1.288 136 A HN 0.960 nan 8.150 nan 0.000 0.408 137 I N 2.325 122.908 120.570 0.022 0.000 2.330 137 I HA 0.538 4.709 4.170 0.001 0.000 0.289 137 I C 0.055 176.239 176.117 0.112 0.000 1.001 137 I CA -0.008 61.292 61.300 0.000 0.000 1.193 137 I CB 1.106 39.071 38.000 -0.058 0.000 1.345 137 I HN 0.459 nan 8.210 nan 0.000 0.461 138 R N 4.377 124.943 120.500 0.110 0.000 2.673 138 R HA 0.859 5.200 4.340 0.001 0.000 0.281 138 R C -1.016 175.419 176.300 0.225 0.000 0.991 138 R CA -1.107 55.105 56.100 0.187 0.000 0.896 138 R CB 2.128 32.497 30.300 0.116 0.000 1.201 138 R HN 0.607 nan 8.270 nan 0.000 0.457 139 A N 0.579 123.560 122.820 0.268 0.000 2.325 139 A HA 0.882 5.202 4.320 0.001 0.000 0.333 139 A C 0.191 177.882 177.584 0.179 0.000 1.155 139 A CA 0.095 52.269 52.037 0.228 0.000 0.814 139 A CB 1.262 20.439 19.000 0.295 0.000 1.206 139 A HN 0.902 nan 8.150 nan 0.000 0.482 140 G N -0.309 108.597 108.800 0.177 0.000 2.462 140 G HA2 0.400 4.361 3.960 0.001 0.000 0.685 140 G HA3 0.400 4.361 3.960 0.001 0.000 0.685 140 G C -0.022 174.981 174.900 0.170 0.000 1.295 140 G CA 0.035 45.214 45.100 0.131 0.000 0.941 140 G HN 2.176 nan 8.290 nan 0.000 0.554 141 T N -0.733 113.876 114.554 0.091 0.000 2.913 141 T HA 0.550 4.901 4.350 0.001 0.000 0.297 141 T C 0.707 175.407 174.700 -0.001 0.000 1.029 141 T CA -0.665 61.472 62.100 0.062 0.000 1.104 141 T CB 1.021 69.903 68.868 0.023 0.000 0.964 141 T HN 0.926 nan 8.240 nan 0.000 0.532 142 L N 3.440 124.613 121.223 -0.082 0.000 2.416 142 L HA 0.232 4.573 4.340 0.001 0.000 0.272 142 L C 1.410 178.237 176.870 -0.073 0.000 1.161 142 L CA 0.635 55.397 54.840 -0.130 0.000 0.845 142 L CB 0.776 42.692 42.059 -0.239 0.000 1.119 142 L HN 1.051 nan 8.230 nan 0.000 0.464 143 T N 0.617 115.136 114.554 -0.058 0.000 3.071 143 T HA 0.008 4.358 4.350 0.001 0.000 0.239 143 T C 0.244 174.921 174.700 -0.039 0.000 0.997 143 T CA 0.032 62.113 62.100 -0.032 0.000 1.134 143 T CB 0.178 69.039 68.868 -0.011 0.000 0.928 143 T HN 0.503 nan 8.240 nan 0.000 0.453 144 D N 2.233 122.598 120.400 -0.059 0.000 2.402 144 D HA 0.115 4.755 4.640 0.001 0.000 0.235 144 D C 0.799 177.045 176.300 -0.090 0.000 1.226 144 D CA 0.072 54.025 54.000 -0.078 0.000 0.918 144 D CB 0.750 41.477 40.800 -0.121 0.000 1.043 144 D HN 0.241 nan 8.370 nan 0.000 0.506 145 Q N 1.311 121.070 119.800 -0.068 0.000 2.472 145 Q HA -0.062 4.278 4.340 0.001 0.000 0.208 145 Q C 1.537 177.497 176.000 -0.066 0.000 0.958 145 Q CA 0.366 56.128 55.803 -0.068 0.000 0.932 145 Q CB 0.313 29.023 28.738 -0.048 0.000 1.007 145 Q HN 0.504 nan 8.270 nan 0.000 0.508 146 S N -0.752 114.904 115.700 -0.073 0.000 2.562 146 S HA 0.085 4.556 4.470 0.001 0.000 0.221 146 S C 0.793 175.346 174.600 -0.078 0.000 0.975 146 S CA -0.250 57.908 58.200 -0.070 0.000 0.918 146 S CB -0.047 63.108 63.200 -0.074 0.000 0.772 146 S HN 0.166 nan 8.310 nan 0.000 0.531 147 L N 1.777 122.945 121.223 -0.092 0.000 2.439 147 L HA 0.369 4.710 4.340 0.001 0.000 0.269 147 L C 0.241 177.089 176.870 -0.037 0.000 1.179 147 L CA -0.416 54.380 54.840 -0.073 0.000 0.828 147 L CB 0.460 42.461 42.059 -0.097 0.000 1.106 147 L HN 0.225 nan 8.230 nan 0.000 0.467 148 I N 2.227 122.816 120.570 0.033 0.000 2.441 148 I HA 0.334 4.505 4.170 0.001 0.000 0.287 148 I C 0.332 176.513 176.117 0.106 0.000 1.049 148 I CA 0.141 61.492 61.300 0.085 0.000 1.381 148 I CB 1.251 39.343 38.000 0.153 0.000 1.409 148 I HN 0.648 nan 8.210 nan 0.000 0.523 149 A N 7.110 129.954 122.820 0.041 0.000 2.386 149 A HA 0.745 5.066 4.320 0.001 0.000 0.311 149 A C -0.595 177.055 177.584 0.110 0.000 1.068 149 A CA -0.715 51.319 52.037 -0.004 0.000 0.743 149 A CB 1.487 20.340 19.000 -0.245 0.000 1.258 149 A HN 0.774 nan 8.150 nan 0.000 0.429 150 R N 2.100 122.696 120.500 0.160 0.000 2.388 150 R HA 0.389 4.729 4.340 0.001 0.000 0.314 150 R C -0.485 175.921 176.300 0.177 0.000 0.959 150 R CA -0.560 55.634 56.100 0.156 0.000 0.851 150 R CB 0.912 31.284 30.300 0.121 0.000 1.168 150 R HN 0.847 nan 8.270 nan 0.000 0.472 151 R N 4.890 125.489 120.500 0.165 0.000 2.449 151 R HA 0.067 4.407 4.340 0.001 0.000 0.296 151 R C 0.495 176.698 176.300 -0.161 0.000 1.047 151 R CA 0.217 56.269 56.100 -0.080 0.000 1.018 151 R CB 0.516 30.761 30.300 -0.092 0.000 0.962 151 R HN 0.742 nan 8.270 nan 0.000 0.428 152 I N 1.663 122.069 120.570 -0.272 0.000 2.499 152 I HA 0.017 4.188 4.170 0.001 0.000 0.243 152 I C 1.082 177.048 176.117 -0.252 0.000 1.085 152 I CA 0.705 61.855 61.300 -0.251 0.000 1.422 152 I CB 0.226 38.042 38.000 -0.306 0.000 1.165 152 I HN 0.630 nan 8.210 nan 0.000 0.440 153 T N -1.319 113.056 114.554 -0.298 0.000 2.663 153 T HA 0.221 4.572 4.350 0.001 0.000 0.305 153 T C -1.585 172.965 174.700 -0.250 0.000 1.660 153 T CA -0.632 61.320 62.100 -0.247 0.000 0.976 153 T CB 1.511 70.230 68.868 -0.250 0.000 1.705 153 T HN 0.140 nan 8.240 nan 0.000 0.494 157 F N 0.541 120.486 119.950 -0.008 0.000 2.579 157 F HA 0.630 5.157 4.527 0.001 0.000 0.324 157 F C -0.277 175.505 175.800 -0.029 0.000 1.058 157 F CA -0.830 57.150 58.000 -0.034 0.000 0.944 157 F CB 2.110 41.057 39.000 -0.088 0.000 1.245 157 F HN 0.027 nan 8.300 nan 0.000 0.477 158 V N 1.742 121.746 119.914 0.150 0.000 2.623 158 V HA 0.632 4.753 4.120 0.001 0.000 0.304 158 V C -0.511 175.628 176.094 0.076 0.000 1.054 158 V CA -1.234 61.124 62.300 0.097 0.000 0.882 158 V CB 1.592 33.445 31.823 0.051 0.000 1.002 158 V HN 0.899 nan 8.190 nan 0.000 0.424 159 A N 3.993 126.871 122.820 0.098 0.000 2.451 159 A HA 0.665 4.985 4.320 0.001 0.000 0.266 159 A C 0.219 177.853 177.584 0.083 0.000 1.119 159 A CA 0.118 52.215 52.037 0.100 0.000 0.786 159 A CB -0.342 18.835 19.000 0.296 0.000 1.061 159 A HN 1.585 nan 8.150 nan 0.000 0.503 160 C N 0.050 119.370 119.300 0.035 0.000 3.332 160 C HA 1.002 5.462 4.460 0.001 0.000 0.329 160 C C -0.124 174.859 174.990 -0.013 0.000 1.434 160 C CA -0.148 58.885 59.018 0.026 0.000 1.314 160 C CB 1.044 28.789 27.740 0.009 0.000 1.664 160 C HN 1.948 nan 8.230 nan 0.000 0.457 161 A N 0.690 123.515 122.820 0.009 0.000 2.593 161 A HA 0.928 5.249 4.320 0.001 0.000 0.290 161 A C -0.201 177.410 177.584 0.046 0.000 1.126 161 A CA 0.367 52.387 52.037 -0.027 0.000 0.695 161 A CB 0.909 19.918 19.000 0.015 0.000 1.290 161 A HN 2.501 nan 8.150 nan 0.000 0.414 162 S N -0.151 115.585 115.700 0.059 0.000 2.593 162 S HA 0.263 4.733 4.470 0.001 0.000 0.269 162 S C 1.076 175.766 174.600 0.150 0.000 1.334 162 S CA 0.459 58.713 58.200 0.089 0.000 1.015 162 S CB 0.842 64.090 63.200 0.081 0.000 0.912 162 S HN 0.947 nan 8.310 nan 0.000 0.541 163 R N 0.954 121.515 120.500 0.103 0.000 2.091 163 R HA -0.164 4.177 4.340 0.001 0.000 0.238 163 R C 1.736 178.104 176.300 0.113 0.000 1.136 163 R CA 2.199 58.357 56.100 0.098 0.000 0.959 163 R CB -0.775 29.562 30.300 0.062 0.000 0.856 163 R HN 0.899 nan 8.270 nan 0.000 0.437 164 D N -0.736 119.733 120.400 0.116 0.000 2.117 164 D HA -0.211 4.430 4.640 0.001 0.000 0.197 164 D C 1.600 178.000 176.300 0.167 0.000 0.987 164 D CA 1.199 55.266 54.000 0.112 0.000 0.829 164 D CB -0.163 40.697 40.800 0.100 0.000 0.961 164 D HN 0.298 nan 8.370 nan 0.000 0.460 165 F N 0.623 120.641 119.950 0.114 0.000 2.095 165 F HA -0.078 4.449 4.527 0.001 0.000 0.298 165 F C 1.838 177.801 175.800 0.272 0.000 1.104 165 F CA 1.316 59.439 58.000 0.205 0.000 1.232 165 F CB -0.197 38.850 39.000 0.078 0.000 0.987 165 F HN -0.010 nan 8.300 nan 0.000 0.475 166 L N -0.142 121.211 121.223 0.216 0.000 2.376 166 L HA -0.087 4.253 4.340 0.001 0.000 0.219 166 L C 1.945 178.822 176.870 0.013 0.000 1.133 166 L CA 0.897 55.804 54.840 0.112 0.000 0.816 166 L CB -0.559 41.611 42.059 0.186 0.000 0.933 166 L HN 0.197 nan 8.230 nan 0.000 0.449 167 E N -0.057 120.148 120.200 0.007 0.000 2.371 167 E HA -0.050 4.301 4.350 0.001 0.000 0.194 167 E C 1.679 178.219 176.600 -0.099 0.000 1.012 167 E CA 0.364 56.747 56.400 -0.027 0.000 0.860 167 E CB 0.254 29.951 29.700 -0.005 0.000 0.811 167 E HN 0.426 nan 8.360 nan 0.000 0.502 168 R N -0.234 120.161 120.500 -0.174 0.000 2.397 168 R HA 0.181 4.521 4.340 0.001 0.000 0.241 168 R C -0.247 175.621 176.300 -0.720 0.000 0.914 168 R CA 0.108 55.981 56.100 -0.378 0.000 1.071 168 R CB 0.484 30.558 30.300 -0.378 0.000 1.116 168 R HN 0.126 nan 8.270 nan 0.000 0.524 169 H N -0.805 118.056 119.070 -0.348 0.000 2.961 169 H HA 0.317 4.873 4.556 0.001 0.000 0.371 169 H C -2.633 172.575 175.328 -0.200 0.000 1.190 169 H CA -2.301 53.545 56.048 -0.336 0.000 1.138 169 H CB 1.265 30.623 29.762 -0.673 0.000 1.816 169 H HN -0.196 nan 8.280 nan 0.000 0.551 170 P HA 0.006 nan 4.420 nan 0.000 0.268 170 P C -0.487 176.842 177.300 0.048 0.000 1.204 170 P CA -0.201 62.906 63.100 0.012 0.000 0.768 170 P CB 0.518 32.224 31.700 0.011 0.000 0.842 171 V N 6.304 126.248 119.914 0.050 0.000 2.508 171 V HA 0.144 4.265 4.120 0.001 0.000 0.281 171 V C -1.769 174.369 176.094 0.075 0.000 1.041 171 V CA -1.249 61.099 62.300 0.081 0.000 1.016 171 V CB 0.204 32.068 31.823 0.069 0.000 0.984 171 V HN 0.590 nan 8.190 nan 0.000 0.478 172 P HA 0.197 nan 4.420 nan 0.000 0.271 172 P C -0.086 177.238 177.300 0.039 0.000 1.216 172 P CA -0.211 62.919 63.100 0.050 0.000 0.776 172 P CB 0.686 32.407 31.700 0.035 0.000 0.881 173 Q N 0.323 120.148 119.800 0.043 0.000 2.280 173 Q HA 0.101 4.442 4.340 0.001 0.000 0.228 173 Q C 0.099 176.174 176.000 0.124 0.000 0.857 173 Q CA 0.762 56.612 55.803 0.079 0.000 0.939 173 Q CB 0.512 29.298 28.738 0.080 0.000 1.114 173 Q HN 0.645 nan 8.270 nan 0.000 0.514 174 H N -0.889 118.123 119.070 -0.097 0.000 3.079 174 H HA 0.158 4.715 4.556 0.001 0.000 0.356 174 H C -2.375 172.682 175.328 -0.451 0.000 1.221 174 H CA -1.403 54.518 56.048 -0.213 0.000 1.185 174 H CB 2.521 32.233 29.762 -0.084 0.000 1.882 174 H HN -0.318 nan 8.280 nan 0.000 0.543 175 P HA -0.122 nan 4.420 nan 0.000 0.216 175 P C 1.210 178.305 177.300 -0.342 0.000 1.150 175 P CA 1.608 64.110 63.100 -0.996 0.000 0.843 175 P CB 0.254 31.078 31.700 -1.460 0.000 0.787 176 S N -0.821 114.885 115.700 0.011 0.000 2.507 176 S HA -0.116 4.354 4.470 0.001 0.000 0.235 176 S C 1.318 175.915 174.600 -0.006 0.000 0.988 176 S CA 0.927 59.154 58.200 0.046 0.000 0.944 176 S CB -0.921 62.329 63.200 0.084 0.000 0.762 176 S HN 0.248 nan 8.310 nan 0.000 0.526 177 D N 1.761 122.158 120.400 -0.005 0.000 2.263 177 D HA -0.021 4.620 4.640 0.001 0.000 0.208 177 D C 1.450 177.730 176.300 -0.033 0.000 0.971 177 D CA 0.625 54.611 54.000 -0.023 0.000 0.867 177 D CB -0.188 40.607 40.800 -0.008 0.000 0.929 177 D HN 0.390 nan 8.370 nan 0.000 0.492 178 L N 0.600 121.797 121.223 -0.043 0.000 2.551 178 L HA -0.035 4.305 4.340 0.001 0.000 0.228 178 L C 2.069 178.909 176.870 -0.050 0.000 1.153 178 L CA 0.527 55.353 54.840 -0.024 0.000 0.851 178 L CB -0.210 41.853 42.059 0.005 0.000 0.959 178 L HN -0.030 nan 8.230 nan 0.000 0.451 179 E N 0.145 120.311 120.200 -0.057 0.000 2.107 179 E HA -0.120 4.230 4.350 0.001 0.000 0.191 179 E C 1.492 178.042 176.600 -0.083 0.000 0.982 179 E CA 0.775 57.136 56.400 -0.064 0.000 0.809 179 E CB 0.308 29.976 29.700 -0.053 0.000 0.756 179 E HN 0.293 nan 8.360 nan 0.000 0.459 180 K N -1.058 119.286 120.400 -0.092 0.000 2.658 180 K HA 0.103 4.423 4.320 0.001 0.000 0.202 180 K C 1.133 177.649 176.600 -0.140 0.000 1.563 180 K CA 0.041 56.259 56.287 -0.116 0.000 1.129 180 K CB 0.011 32.460 32.500 -0.084 0.000 1.507 180 K HN -0.049 nan 8.250 nan 0.000 0.581 181 N N 0.285 118.926 118.700 -0.099 0.000 2.412 181 N HA -0.012 4.729 4.740 0.001 0.000 0.184 181 N C -0.696 174.774 175.510 -0.066 0.000 1.101 181 N CA 0.251 53.254 53.050 -0.078 0.000 0.881 181 N CB 0.732 39.195 38.487 -0.041 0.000 0.969 181 N HN 0.050 nan 8.380 nan 0.000 0.459 182 C N 0.672 119.927 119.300 -0.076 0.000 2.989 182 C HA 0.356 4.816 4.460 0.001 0.000 0.397 182 C C -1.197 173.827 174.990 0.058 0.000 1.022 182 C CA -0.965 58.076 59.018 0.038 0.000 1.232 182 C CB -0.511 27.309 27.740 0.132 0.000 1.638 182 C HN 0.214 nan 8.230 nan 0.000 0.534 183 Y N 3.997 124.424 120.300 0.212 0.000 2.397 183 Y HA 0.435 4.986 4.550 0.001 0.000 0.335 183 Y C 1.022 176.900 175.900 -0.037 0.000 1.213 183 Y CA 0.592 58.746 58.100 0.090 0.000 1.391 183 Y CB 0.792 39.312 38.460 0.099 0.000 1.293 183 Y HN 0.686 nan 8.280 nan 0.000 0.557 184 V N 0.338 120.352 119.914 0.166 0.000 2.994 184 V HA 0.704 4.824 4.120 0.001 0.000 0.318 184 V C -0.595 175.554 176.094 0.091 0.000 1.085 184 V CA -1.232 61.116 62.300 0.080 0.000 0.998 184 V CB 1.567 33.383 31.823 -0.012 0.000 1.063 184 V HN 0.407 nan 8.190 nan 0.000 0.447 185 V N 2.384 122.332 119.914 0.057 0.000 2.432 185 V HA 0.596 4.716 4.120 0.001 0.000 0.271 185 V C 1.203 177.412 176.094 0.191 0.000 1.046 185 V CA 0.573 62.910 62.300 0.061 0.000 0.945 185 V CB 0.630 32.399 31.823 -0.090 0.000 0.992 185 V HN 1.262 nan 8.190 nan 0.000 0.471 186 G N 3.298 112.083 108.800 -0.025 0.000 2.539 186 G HA2 0.354 4.314 3.960 0.001 0.000 0.258 186 G HA3 0.354 4.314 3.960 0.001 0.000 0.258 186 G C -1.286 173.710 174.900 0.161 0.000 1.202 186 G CA -0.104 44.913 45.100 -0.139 0.000 0.851 186 G HN 0.668 nan 8.290 nan 0.000 0.556 187 Y N 1.322 121.641 120.300 0.032 0.000 2.373 187 Y HA 0.590 5.141 4.550 0.001 0.000 0.336 187 Y C -0.901 175.014 175.900 0.026 0.000 0.979 187 Y CA -1.520 56.546 58.100 -0.056 0.000 1.080 187 Y CB 1.513 39.784 38.460 -0.315 0.000 1.190 187 Y HN 0.597 nan 8.280 nan 0.000 0.446 188 F N 5.378 125.022 119.950 -0.509 0.000 2.532 188 F HA 0.712 5.240 4.527 0.000 0.000 0.321 188 F C -1.932 173.623 175.800 -0.408 0.000 1.089 188 F CA -1.403 56.416 58.000 -0.301 0.000 0.926 188 F CB 0.920 39.797 39.000 -0.205 0.000 1.168 188 F HN 0.351 nan 8.300 nan 0.000 0.459 189 L N 4.136 125.291 121.223 -0.113 0.000 2.395 189 L HA 0.463 4.803 4.340 0.001 0.000 0.269 189 L C -2.183 174.596 176.870 -0.151 0.000 1.133 189 L CA -1.824 52.938 54.840 -0.130 0.000 0.812 189 L CB 0.535 42.625 42.059 0.052 0.000 1.125 189 L HN 0.476 nan 8.230 nan 0.000 0.452 190 P HA 0.300 nan 4.420 nan 0.000 0.263 190 P C -0.831 176.458 177.300 -0.018 0.000 1.276 190 P CA 0.442 63.479 63.100 -0.106 0.000 0.986 190 P CB 0.048 31.689 31.700 -0.099 0.000 1.105 198 F N 0.746 120.571 119.950 -0.209 0.000 2.410 198 F HA 0.283 4.810 4.527 0.001 0.000 0.348 198 F C 0.757 176.314 175.800 -0.405 0.000 1.106 198 F CA -0.375 57.457 58.000 -0.280 0.000 1.163 198 F CB 0.898 39.817 39.000 -0.135 0.000 1.129 198 F HN 0.267 nan 8.300 nan 0.000 0.516 199 H N 2.888 121.861 119.070 -0.160 0.000 2.467 199 H HA 0.421 4.977 4.556 0.001 0.000 0.326 199 H C -1.059 174.080 175.328 -0.314 0.000 1.094 199 H CA -0.284 55.690 56.048 -0.124 0.000 1.253 199 H CB 1.322 31.028 29.762 -0.093 0.000 1.439 199 H HN 0.369 nan 8.280 nan 0.000 0.479 200 F N 1.170 121.202 119.950 0.136 0.000 2.563 200 F HA 0.512 5.039 4.527 0.001 0.000 0.316 200 F C 0.043 176.041 175.800 0.331 0.000 1.076 200 F CA -0.876 57.224 58.000 0.166 0.000 0.921 200 F CB 1.930 40.914 39.000 -0.027 0.000 1.209 200 F HN 0.287 nan 8.300 nan 0.000 0.462 201 R N 2.002 122.848 120.500 0.577 0.000 2.686 201 R HA 0.634 4.974 4.340 0.001 0.000 0.283 201 R C -1.416 175.039 176.300 0.259 0.000 0.978 201 R CA -0.913 55.430 56.100 0.405 0.000 0.897 201 R CB 2.048 32.466 30.300 0.197 0.000 1.192 201 R HN 0.840 nan 8.270 nan 0.000 0.457 202 R N 3.125 123.608 120.500 -0.029 0.000 2.507 202 R HA 0.308 4.648 4.340 0.001 0.000 0.298 202 R C 0.108 176.290 176.300 -0.197 0.000 1.087 202 R CA 0.500 56.376 56.100 -0.373 0.000 0.917 202 R CB 1.242 30.849 30.300 -1.155 0.000 1.173 202 R HN 0.912 nan 8.270 nan 0.000 0.472 203 G N 3.848 112.578 108.800 -0.116 0.000 2.660 203 G HA2 -0.442 3.519 3.960 0.001 0.000 0.321 203 G HA3 -0.442 3.519 3.960 0.001 0.000 0.321 203 G C 0.355 175.244 174.900 -0.018 0.000 1.246 203 G CA 0.550 45.613 45.100 -0.062 0.000 1.000 203 G HN 0.676 nan 8.290 nan 0.000 0.550 204 N N 2.628 121.323 118.700 -0.009 0.000 2.412 204 N HA 0.099 4.839 4.740 0.001 0.000 0.184 204 N C 0.964 176.504 175.510 0.051 0.000 1.101 204 N CA 1.275 54.337 53.050 0.020 0.000 0.881 204 N CB 0.181 38.678 38.487 0.016 0.000 0.969 204 N HN 0.919 nan 8.380 nan 0.000 0.459 205 E N 1.089 121.325 120.200 0.060 0.000 2.231 205 E HA 0.325 4.676 4.350 0.001 0.000 0.277 205 E C -0.986 175.751 176.600 0.228 0.000 0.999 205 E CA -0.502 55.978 56.400 0.133 0.000 0.827 205 E CB 1.279 31.069 29.700 0.151 0.000 1.101 205 E HN 0.025 nan 8.360 nan 0.000 0.393 206 E N 3.340 123.685 120.200 0.241 0.000 2.234 206 E HA 0.408 4.758 4.350 0.001 0.000 0.266 206 E C -0.642 176.123 176.600 0.275 0.000 0.877 206 E CA -0.843 55.725 56.400 0.282 0.000 0.758 206 E CB 1.929 31.748 29.700 0.198 0.000 1.170 206 E HN 0.460 nan 8.360 nan 0.000 0.415 207 I N 2.538 123.277 120.570 0.283 0.000 2.465 207 I HA 0.204 4.374 4.170 0.001 0.000 0.291 207 I C -0.126 176.085 176.117 0.157 0.000 1.014 207 I CA -0.607 60.784 61.300 0.152 0.000 1.093 207 I CB 1.764 39.720 38.000 -0.073 0.000 1.267 207 I HN 0.663 nan 8.210 nan 0.000 0.431 208 E N 6.479 126.726 120.200 0.079 0.000 2.187 208 E HA 0.621 4.971 4.350 0.001 0.000 0.268 208 E C -1.851 174.713 176.600 -0.059 0.000 0.896 208 E CA -0.649 55.698 56.400 -0.089 0.000 0.766 208 E CB 2.804 32.362 29.700 -0.237 0.000 1.142 208 E HN 0.340 nan 8.360 nan 0.000 0.408 209 V N 2.845 122.730 119.914 -0.049 0.000 2.709 209 V HA 0.489 4.610 4.120 0.001 0.000 0.308 209 V C -1.332 174.691 176.094 -0.118 0.000 1.062 209 V CA -0.440 61.834 62.300 -0.043 0.000 0.901 209 V CB 2.326 34.151 31.823 0.003 0.000 1.003 209 V HN 0.785 nan 8.190 nan 0.000 0.425 210 S N 5.420 121.050 115.700 -0.116 0.000 2.461 210 S HA 0.662 5.132 4.470 0.001 0.000 0.322 210 S C 0.332 174.861 174.600 -0.118 0.000 1.063 210 S CA -0.006 58.107 58.200 -0.146 0.000 1.120 210 S CB 1.085 64.244 63.200 -0.068 0.000 0.968 210 S HN 1.254 nan 8.310 nan 0.000 0.467 211 G N 2.160 110.846 108.800 -0.189 0.000 2.537 211 G HA2 0.437 4.398 3.960 0.001 0.000 0.273 211 G HA3 0.437 4.398 3.960 0.001 0.000 0.273 211 G C 0.002 174.909 174.900 0.013 0.000 1.189 211 G CA -1.003 44.038 45.100 -0.098 0.000 0.881 211 G HN 0.747 nan 8.290 nan 0.000 0.535 212 R N -0.913 119.581 120.500 -0.009 0.000 2.543 212 R HA 0.486 4.826 4.340 0.001 0.000 0.277 212 R C -0.921 175.486 176.300 0.178 0.000 1.074 212 R CA -0.405 55.685 56.100 -0.017 0.000 1.076 212 R CB 0.457 30.692 30.300 -0.108 0.000 0.993 212 R HN 0.651 nan 8.270 nan 0.000 0.459 213 Y N -1.592 118.811 120.300 0.171 0.000 2.553 213 Y HA 0.518 5.068 4.550 0.001 0.000 0.347 213 Y C -0.673 175.321 175.900 0.158 0.000 1.019 213 Y CA -1.368 56.854 58.100 0.203 0.000 1.032 213 Y CB 1.213 39.719 38.460 0.076 0.000 1.284 213 Y HN 0.577 nan 8.280 nan 0.000 0.466 217 A N 0.692 123.566 122.820 0.091 0.000 2.527 217 A HA 0.792 5.112 4.320 0.001 0.000 0.293 217 A C -0.212 176.920 177.584 -0.754 0.000 1.117 217 A CA -0.068 51.917 52.037 -0.086 0.000 0.723 217 A CB 1.086 20.084 19.000 -0.003 0.000 1.313 217 A HN 1.749 nan 8.150 nan 0.000 0.411 218 N N 0.600 118.686 118.700 -1.024 0.000 2.328 218 N HA 0.156 4.896 4.740 0.001 0.000 0.247 218 N C -0.501 174.583 175.510 -0.710 0.000 1.165 218 N CA -0.065 52.171 53.050 -1.357 0.000 0.873 218 N CB 0.903 38.485 38.487 -1.507 0.000 1.125 218 N HN 0.629 nan 8.380 nan 0.000 0.513 219 E N 0.044 120.015 120.200 -0.381 0.000 2.321 219 E HA 0.127 4.478 4.350 0.001 0.000 0.281 219 E C -0.107 176.555 176.600 0.103 0.000 0.910 219 E CA -0.136 56.218 56.400 -0.076 0.000 0.770 219 E CB 1.756 31.402 29.700 -0.089 0.000 1.225 219 E HN 0.116 nan 8.360 nan 0.000 0.417 220 S N 1.601 117.379 115.700 0.131 0.000 2.402 220 S HA -0.169 4.301 4.470 0.001 0.000 0.229 220 S C 1.725 176.402 174.600 0.128 0.000 1.021 220 S CA 1.883 60.161 58.200 0.130 0.000 0.974 220 S CB -0.509 62.672 63.200 -0.032 0.000 0.800 220 S HN 0.630 nan 8.310 nan 0.000 0.484 221 T N -0.962 113.620 114.554 0.048 0.000 2.904 221 T HA -0.054 4.297 4.350 0.001 0.000 0.267 221 T C 1.817 176.545 174.700 0.046 0.000 1.059 221 T CA 1.672 63.788 62.100 0.026 0.000 1.137 221 T CB -1.247 67.621 68.868 0.000 0.000 0.879 221 T HN 0.403 nan 8.240 nan 0.000 0.467 222 T N 0.631 115.224 114.554 0.064 0.000 2.857 222 T HA 0.035 4.385 4.350 0.001 0.000 0.266 222 T C 1.408 176.172 174.700 0.107 0.000 1.048 222 T CA 1.029 63.164 62.100 0.058 0.000 1.139 222 T CB -0.561 68.325 68.868 0.030 0.000 0.874 222 T HN 0.503 nan 8.240 nan 0.000 0.455 223 Y N 1.923 122.234 120.300 0.018 0.000 2.097 223 Y HA -0.157 4.393 4.550 0.001 0.000 0.282 223 Y C 2.125 178.031 175.900 0.011 0.000 1.152 223 Y CA 1.089 59.218 58.100 0.049 0.000 1.136 223 Y CB -0.662 37.883 38.460 0.140 0.000 0.975 223 Y HN 0.101 nan 8.280 nan 0.000 0.498 224 L N 0.571 121.813 121.223 0.033 0.000 2.083 224 L HA -0.057 4.284 4.340 0.001 0.000 0.209 224 L C 2.458 179.274 176.870 -0.090 0.000 1.083 224 L CA 2.067 56.847 54.840 -0.099 0.000 0.752 224 L CB -1.330 40.698 42.059 -0.052 0.000 0.899 224 L HN 0.293 nan 8.230 nan 0.000 0.433 225 A N -0.519 122.278 122.820 -0.039 0.000 1.902 225 A HA -0.131 4.189 4.320 0.001 0.000 0.217 225 A C 2.455 180.012 177.584 -0.045 0.000 1.181 225 A CA 1.817 53.834 52.037 -0.034 0.000 0.623 225 A CB -1.133 17.861 19.000 -0.010 0.000 0.818 225 A HN 0.560 nan 8.150 nan 0.000 0.443 226 A N -0.162 122.627 122.820 -0.052 0.000 1.902 226 A HA 0.164 4.484 4.320 0.001 0.000 0.217 226 A C 2.509 180.028 177.584 -0.109 0.000 1.181 226 A CA 2.077 54.077 52.037 -0.063 0.000 0.623 226 A CB -1.014 17.956 19.000 -0.049 0.000 0.818 226 A HN 1.066 nan 8.150 nan 0.000 0.443 227 A N -0.240 122.475 122.820 -0.175 0.000 1.902 227 A HA -0.169 4.151 4.320 0.001 0.000 0.217 227 A C 2.240 179.757 177.584 -0.112 0.000 1.181 227 A CA 1.533 53.451 52.037 -0.198 0.000 0.623 227 A CB -0.467 18.373 19.000 -0.268 0.000 0.818 227 A HN 0.543 nan 8.150 nan 0.000 0.443 228 R N -0.663 119.786 120.500 -0.085 0.000 2.115 228 R HA -0.040 4.300 4.340 0.001 0.000 0.230 228 R C 2.164 178.455 176.300 -0.015 0.000 1.111 228 R CA 1.040 57.114 56.100 -0.044 0.000 0.976 228 R CB -0.364 29.911 30.300 -0.041 0.000 0.870 228 R HN 0.495 nan 8.270 nan 0.000 0.445 229 A N 0.115 122.925 122.820 -0.018 0.000 2.206 229 A HA 0.147 4.467 4.320 0.001 0.000 0.211 229 A C 1.290 178.894 177.584 0.034 0.000 1.158 229 A CA 0.886 52.926 52.037 0.006 0.000 0.761 229 A CB -0.117 18.882 19.000 -0.000 0.000 0.801 229 A HN 0.458 nan 8.150 nan 0.000 0.473 230 G N -1.349 107.471 108.800 0.033 0.000 2.142 230 G HA2 -0.203 3.757 3.960 0.001 0.000 0.225 230 G HA3 -0.203 3.757 3.960 0.001 0.000 0.225 230 G C 0.477 175.459 174.900 0.137 0.000 1.015 230 G CA 0.308 45.482 45.100 0.124 0.000 0.716 230 G HN 0.451 nan 8.290 nan 0.000 0.508 231 L N -0.274 120.929 121.223 -0.035 0.000 2.567 231 L HA 0.525 4.866 4.340 0.001 0.000 0.225 231 L C 1.518 178.205 176.870 -0.305 0.000 1.119 231 L CA 0.855 55.639 54.840 -0.093 0.000 0.871 231 L CB 0.114 42.122 42.059 -0.085 0.000 1.036 231 L HN 0.839 nan 8.230 nan 0.000 0.459 232 G N -1.148 107.261 108.800 -0.652 0.000 2.341 232 G HA2 0.172 4.133 3.960 0.001 0.000 0.293 232 G HA3 0.172 4.133 3.960 0.001 0.000 0.293 232 G C -1.510 172.919 174.900 -0.785 0.000 1.298 232 G CA -0.864 43.584 45.100 -1.086 0.000 0.868 232 G HN -0.337 nan 8.290 nan 0.000 0.540 233 V N 0.937 120.532 119.914 -0.532 0.000 2.614 233 V HA 0.565 4.685 4.120 0.001 0.000 0.291 233 V C 0.863 176.968 176.094 0.019 0.000 1.049 233 V CA 0.350 62.550 62.300 -0.166 0.000 1.038 233 V CB 0.635 32.484 31.823 0.042 0.000 0.980 233 V HN 0.864 nan 8.190 nan 0.000 0.481 234 I N 1.756 122.293 120.570 -0.055 0.000 3.042 234 I HA 0.594 4.765 4.170 0.001 0.000 0.310 234 I C -0.627 175.355 176.117 -0.224 0.000 1.117 234 I CA -1.100 60.134 61.300 -0.110 0.000 1.003 234 I CB 2.286 39.988 38.000 -0.497 0.000 1.228 234 I HN 0.408 nan 8.210 nan 0.000 0.443 235 Q N 2.654 122.195 119.800 -0.433 0.000 2.421 235 Q HA 0.604 4.944 4.340 0.001 0.000 0.242 235 Q C -0.568 175.496 176.000 0.107 0.000 1.024 235 Q CA -0.629 54.978 55.803 -0.327 0.000 0.891 235 Q CB 1.618 29.898 28.738 -0.762 0.000 1.222 235 Q HN 0.766 nan 8.270 nan 0.000 0.483 236 A N 4.517 127.411 122.820 0.123 0.000 2.305 236 A HA 0.610 4.930 4.320 0.001 0.000 0.322 236 A C -2.418 175.178 177.584 0.020 0.000 1.187 236 A CA -1.826 50.273 52.037 0.103 0.000 0.825 236 A CB 0.511 19.485 19.000 -0.043 0.000 1.164 236 A HN 0.386 nan 8.150 nan 0.000 0.498 237 P HA 0.026 nan 4.420 nan 0.000 0.267 237 P C 0.955 178.073 177.300 -0.303 0.000 1.209 237 P CA -0.238 62.526 63.100 -0.561 0.000 0.763 237 P CB 0.536 32.026 31.700 -0.349 0.000 0.816 238 L N 5.936 127.033 121.223 -0.210 0.000 2.081 238 L HA -0.088 4.253 4.340 0.001 0.000 0.212 238 L C 0.984 177.818 176.870 -0.060 0.000 1.080 238 L CA 1.409 56.193 54.840 -0.092 0.000 0.754 238 L CB -1.235 40.799 42.059 -0.042 0.000 0.893 238 L HN 0.355 nan 8.230 nan 0.000 0.433 242 R N 1.234 121.695 120.500 -0.065 0.000 2.133 242 R HA -0.269 4.071 4.340 0.001 0.000 0.245 242 R C 2.084 178.372 176.300 -0.020 0.000 1.137 242 R CA 2.752 58.836 56.100 -0.028 0.000 0.947 242 R CB -0.208 30.087 30.300 -0.007 0.000 0.865 242 R HN 0.860 nan 8.270 nan 0.000 0.437 243 E N 0.434 120.620 120.200 -0.024 0.000 2.047 243 E HA -0.181 4.170 4.350 0.001 0.000 0.191 243 E C 1.310 177.901 176.600 -0.015 0.000 0.987 243 E CA 1.825 58.217 56.400 -0.015 0.000 0.799 243 E CB 0.024 29.715 29.700 -0.014 0.000 0.752 243 E HN 0.315 nan 8.360 nan 0.000 0.449 244 D N 0.607 120.992 120.400 -0.024 0.000 2.133 244 D HA -0.208 4.433 4.640 0.001 0.000 0.195 244 D C 1.976 178.270 176.300 -0.010 0.000 0.997 244 D CA 1.212 55.200 54.000 -0.019 0.000 0.840 244 D CB -0.129 40.652 40.800 -0.032 0.000 0.947 244 D HN 0.218 nan 8.370 nan 0.000 0.452 245 L N 0.066 121.282 121.223 -0.012 0.000 2.027 245 L HA -0.112 4.229 4.340 0.001 0.000 0.206 245 L C 2.589 179.462 176.870 0.004 0.000 1.074 245 L CA 0.970 55.809 54.840 -0.001 0.000 0.745 245 L CB -0.364 41.693 42.059 -0.002 0.000 0.898 245 L HN 0.012 nan 8.230 nan 0.000 0.433 246 R N 0.495 120.995 120.500 0.001 0.000 2.083 246 R HA -0.179 4.162 4.340 0.001 0.000 0.237 246 R C 1.928 178.232 176.300 0.006 0.000 1.137 246 R CA 1.902 58.004 56.100 0.004 0.000 0.951 246 R CB -0.160 30.141 30.300 0.002 0.000 0.851 246 R HN 0.389 nan 8.270 nan 0.000 0.434 247 N N -0.469 118.234 118.700 0.004 0.000 2.396 247 N HA -0.039 4.702 4.740 0.001 0.000 0.180 247 N C 1.110 176.625 175.510 0.010 0.000 1.028 247 N CA 1.383 54.437 53.050 0.006 0.000 0.893 247 N CB 0.088 38.577 38.487 0.004 0.000 0.967 247 N HN 0.564 nan 8.380 nan 0.000 0.440 248 G N -0.023 108.784 108.800 0.011 0.000 2.157 248 G HA2 -0.300 3.661 3.960 0.001 0.000 0.248 248 G HA3 -0.300 3.661 3.960 0.001 0.000 0.248 248 G C 0.458 175.370 174.900 0.020 0.000 0.979 248 G CA 0.862 45.972 45.100 0.017 0.000 0.650 248 G HN 0.554 nan 8.290 nan 0.000 0.529 252 P HA 0.490 nan 4.420 nan 0.000 0.274 252 P C -0.687 176.664 177.300 0.086 0.000 1.231 252 P CA -0.118 63.024 63.100 0.069 0.000 0.790 252 P CB 1.053 32.793 31.700 0.066 0.000 0.951 253 V N -0.685 119.290 119.914 0.102 0.000 3.126 253 V HA 0.523 4.644 4.120 0.001 0.000 0.314 253 V C -0.029 176.133 176.094 0.115 0.000 1.138 253 V CA -1.405 60.958 62.300 0.104 0.000 1.034 253 V CB 1.092 32.978 31.823 0.105 0.000 1.075 253 V HN 0.454 nan 8.190 nan 0.000 0.442 254 L N -0.716 120.564 121.223 0.096 0.000 3.632 254 L HA -0.126 4.215 4.340 0.001 0.000 0.510 254 L C -1.546 175.456 176.870 0.221 0.000 1.299 254 L CA 0.028 54.943 54.840 0.126 0.000 0.829 254 L CB -1.481 40.551 42.059 -0.045 0.000 1.559 254 L HN 0.606 nan 8.230 nan 0.000 0.857 255 P HA -0.161 nan 4.420 nan 0.000 0.216 255 P C 1.207 178.567 177.300 0.100 0.000 1.150 255 P CA 1.357 64.529 63.100 0.121 0.000 0.843 255 P CB 0.187 31.936 31.700 0.082 0.000 0.787 256 D N -2.443 118.012 120.400 0.090 0.000 2.363 256 D HA -0.044 4.597 4.640 0.001 0.000 0.226 256 D C -0.352 175.754 176.300 -0.322 0.000 1.020 256 D CA 0.281 54.206 54.000 -0.125 0.000 0.892 256 D CB -0.105 40.579 40.800 -0.193 0.000 0.900 256 D HN 0.130 nan 8.370 nan 0.000 0.531 257 W N 0.930 122.246 121.300 0.028 0.000 2.702 257 W HA 0.439 5.100 4.660 0.001 0.000 0.331 257 W C -0.181 176.432 176.519 0.156 0.000 1.049 257 W CA -0.929 56.464 57.345 0.080 0.000 1.230 257 W CB 1.120 30.598 29.460 0.031 0.000 1.408 257 W HN -0.344 nan 8.180 nan 0.000 0.492 258 Q N 1.815 121.834 119.800 0.366 0.000 2.274 258 Q HA 0.552 4.892 4.340 0.001 0.000 0.260 258 Q C -0.685 175.454 176.000 0.231 0.000 0.974 258 Q CA -1.076 54.873 55.803 0.243 0.000 0.876 258 Q CB 2.118 30.936 28.738 0.133 0.000 1.297 258 Q HN 0.300 nan 8.270 nan 0.000 0.446 259 V N 2.302 122.284 119.914 0.113 0.000 2.394 259 V HA 0.156 4.277 4.120 0.001 0.000 0.282 259 V C 0.429 176.523 176.094 0.001 0.000 1.031 259 V CA -0.797 61.469 62.300 -0.057 0.000 0.881 259 V CB 1.339 33.067 31.823 -0.158 0.000 0.982 259 V HN 0.590 nan 8.190 nan 0.000 0.451 260 E N 5.213 125.384 120.200 -0.048 0.000 2.414 260 E HA 0.194 4.545 4.350 0.001 0.000 0.263 260 E C -2.090 174.546 176.600 0.060 0.000 1.000 260 E CA -1.162 55.237 56.400 -0.003 0.000 0.914 260 E CB 0.592 30.267 29.700 -0.041 0.000 0.948 260 E HN 0.482 nan 8.360 nan 0.000 0.444 264 I N 1.603 121.924 120.570 -0.415 0.000 2.404 264 I HA 0.487 4.657 4.170 0.001 0.000 0.293 264 I C -0.769 175.024 176.117 -0.540 0.000 0.992 264 I CA -0.729 60.359 61.300 -0.353 0.000 1.149 264 I CB 1.113 38.886 38.000 -0.377 0.000 1.315 264 I HN 0.299 nan 8.210 nan 0.000 0.446 265 Y N 4.934 125.161 120.300 -0.122 0.000 2.536 265 Y HA 0.539 5.089 4.550 0.001 0.000 0.347 265 Y C -0.448 175.352 175.900 -0.166 0.000 1.000 265 Y CA -0.990 57.034 58.100 -0.126 0.000 1.051 265 Y CB 1.942 40.350 38.460 -0.086 0.000 1.259 265 Y HN 0.363 nan 8.280 nan 0.000 0.468 266 L N 4.136 125.348 121.223 -0.018 0.000 2.275 266 L HA 0.778 5.118 4.340 0.001 0.000 0.288 266 L C -0.735 175.993 176.870 -0.236 0.000 1.046 266 L CA -0.553 54.188 54.840 -0.165 0.000 0.805 266 L CB 0.759 42.683 42.059 -0.225 0.000 1.193 266 L HN 0.485 nan 8.230 nan 0.000 0.426 267 V N 2.239 121.966 119.914 -0.311 0.000 2.914 267 V HA 0.699 4.819 4.120 0.001 0.000 0.314 267 V C -1.215 174.628 176.094 -0.418 0.000 1.084 267 V CA -0.703 61.420 62.300 -0.294 0.000 0.963 267 V CB 1.538 33.279 31.823 -0.136 0.000 1.025 267 V HN 0.724 nan 8.190 nan 0.000 0.432 268 Y N 0.901 121.186 120.300 -0.024 0.000 2.581 268 Y HA 0.755 5.306 4.550 0.001 0.000 0.345 268 Y C -2.692 173.170 175.900 -0.064 0.000 1.036 268 Y CA -3.042 55.040 58.100 -0.029 0.000 1.042 268 Y CB 1.893 40.344 38.460 -0.015 0.000 1.289 268 Y HN 0.410 nan 8.280 nan 0.000 0.471 269 P HA 0.033 nan 4.420 nan 0.000 0.266 269 P C -2.086 175.212 177.300 -0.003 0.000 1.195 269 P CA -1.010 62.086 63.100 -0.007 0.000 0.768 269 P CB 0.385 32.071 31.700 -0.024 0.000 0.838 270 P HA -0.120 nan 4.420 nan 0.000 0.222 270 P C 0.366 177.627 177.300 -0.065 0.000 1.147 270 P CA 1.424 64.498 63.100 -0.043 0.000 0.790 270 P CB -0.246 31.427 31.700 -0.046 0.000 0.780 271 N N -1.353 117.301 118.700 -0.077 0.000 2.321 271 N HA 0.098 4.838 4.740 0.001 0.000 0.242 271 N C 0.211 175.602 175.510 -0.198 0.000 1.141 271 N CA -0.400 52.582 53.050 -0.112 0.000 0.864 271 N CB 0.477 38.915 38.487 -0.082 0.000 1.100 271 N HN 0.034 nan 8.380 nan 0.000 0.510 272 R N 1.291 121.686 120.500 -0.176 0.000 2.368 272 R HA 0.168 4.509 4.340 0.001 0.000 0.302 272 R C -0.311 175.856 176.300 -0.222 0.000 1.002 272 R CA -0.428 55.547 56.100 -0.207 0.000 0.929 272 R CB 0.617 30.870 30.300 -0.078 0.000 1.073 272 R HN 0.173 nan 8.270 nan 0.000 0.464 273 H N 3.991 123.035 119.070 -0.043 0.000 2.848 273 H HA -0.016 4.540 4.556 0.001 0.000 0.341 273 H C 0.052 175.336 175.328 -0.074 0.000 1.060 273 H CA -0.108 55.910 56.048 -0.051 0.000 1.444 273 H CB 0.950 30.697 29.762 -0.026 0.000 1.446 273 H HN 0.347 nan 8.280 nan 0.000 0.583 274 L N 3.736 124.980 121.223 0.035 0.000 2.511 274 L HA 0.014 4.355 4.340 0.001 0.000 0.239 274 L C 0.616 177.497 176.870 0.019 0.000 1.400 274 L CA -0.131 54.690 54.840 -0.032 0.000 1.226 274 L CB -1.247 40.775 42.059 -0.062 0.000 1.475 274 L HN 0.567 nan 8.230 nan 0.000 0.428 275 S N -0.936 114.795 115.700 0.052 0.000 2.569 275 S HA -0.019 4.452 4.470 0.001 0.000 0.274 275 S C 1.464 176.084 174.600 0.033 0.000 1.353 275 S CA 0.405 58.630 58.200 0.042 0.000 1.023 275 S CB 0.982 64.214 63.200 0.053 0.000 0.876 275 S HN 0.532 nan 8.310 nan 0.000 0.540 276 S N 1.699 117.409 115.700 0.018 0.000 2.359 276 S HA -0.215 4.256 4.470 0.001 0.000 0.224 276 S C 2.205 176.810 174.600 0.008 0.000 1.035 276 S CA 1.610 59.817 58.200 0.011 0.000 1.018 276 S CB -0.746 62.456 63.200 0.003 0.000 0.876 276 S HN 0.871 nan 8.310 nan 0.000 0.448 277 R N 0.346 120.853 120.500 0.012 0.000 2.096 277 R HA -0.025 4.315 4.340 0.001 0.000 0.235 277 R C 2.276 178.633 176.300 0.095 0.000 1.127 277 R CA 1.531 57.640 56.100 0.015 0.000 0.968 277 R CB -0.789 29.524 30.300 0.021 0.000 0.861 277 R HN 0.458 nan 8.270 nan 0.000 0.440 278 L N 1.436 122.723 121.223 0.106 0.000 2.056 278 L HA -0.007 4.334 4.340 0.001 0.000 0.207 278 L C 2.378 179.378 176.870 0.217 0.000 1.078 278 L CA 1.465 56.414 54.840 0.183 0.000 0.749 278 L CB -0.386 41.769 42.059 0.160 0.000 0.901 278 L HN 0.083 nan 8.230 nan 0.000 0.433 279 R N -0.579 119.999 120.500 0.131 0.000 2.083 279 R HA -0.159 4.182 4.340 0.001 0.000 0.237 279 R C 2.208 178.584 176.300 0.127 0.000 1.137 279 R CA 2.023 58.191 56.100 0.114 0.000 0.951 279 R CB -0.862 29.475 30.300 0.061 0.000 0.851 279 R HN 0.542 nan 8.270 nan 0.000 0.434 280 V N -1.801 118.166 119.914 0.089 0.000 2.453 280 V HA -0.155 3.965 4.120 0.001 0.000 0.247 280 V C 1.973 178.230 176.094 0.272 0.000 1.048 280 V CA 1.408 63.751 62.300 0.071 0.000 1.049 280 V CB -0.883 30.760 31.823 -0.300 0.000 0.672 280 V HN 0.129 nan 8.190 nan 0.000 0.457 281 F N 2.352 122.408 119.950 0.178 0.000 2.102 281 F HA 0.026 4.553 4.527 0.001 0.000 0.298 281 F C 2.482 178.374 175.800 0.154 0.000 1.105 281 F CA 1.871 59.944 58.000 0.121 0.000 1.239 281 F CB -0.766 38.238 39.000 0.007 0.000 0.991 281 F HN 0.216 nan 8.300 nan 0.000 0.474 282 A N 0.050 122.969 122.820 0.165 0.000 1.883 282 A HA -0.212 4.109 4.320 0.001 0.000 0.217 282 A C 2.004 179.571 177.584 -0.029 0.000 1.186 282 A CA 2.067 54.140 52.037 0.060 0.000 0.624 282 A CB -1.104 18.041 19.000 0.243 0.000 0.822 282 A HN 0.450 nan 8.150 nan 0.000 0.444 283 D N -1.548 118.887 120.400 0.058 0.000 2.117 283 D HA -0.177 4.464 4.640 0.001 0.000 0.197 283 D C 1.577 177.889 176.300 0.021 0.000 0.987 283 D CA 1.383 55.412 54.000 0.047 0.000 0.829 283 D CB -0.469 40.392 40.800 0.101 0.000 0.961 283 D HN 0.763 nan 8.370 nan 0.000 0.460 284 W N 1.229 122.463 121.300 -0.110 0.000 2.355 284 W HA -0.164 4.496 4.660 0.001 0.000 0.309 284 W C 2.173 178.508 176.519 -0.306 0.000 1.206 284 W CA 1.150 58.422 57.345 -0.123 0.000 1.284 284 W CB -0.511 28.961 29.460 0.020 0.000 1.145 284 W HN -0.165 nan 8.180 nan 0.000 0.502 285 V N 0.323 119.888 119.914 -0.582 0.000 2.548 285 V HA -0.213 3.907 4.120 0.001 0.000 0.249 285 V C 2.005 177.716 176.094 -0.638 0.000 1.055 285 V CA 2.027 63.788 62.300 -0.899 0.000 1.065 285 V CB -0.645 30.648 31.823 -0.884 0.000 0.681 285 V HN 0.105 nan 8.190 nan 0.000 0.462 286 V N 0.355 120.015 119.914 -0.423 0.000 2.343 286 V HA -0.280 3.841 4.120 0.001 0.000 0.247 286 V C 2.457 178.345 176.094 -0.343 0.000 1.051 286 V CA 2.546 64.650 62.300 -0.325 0.000 1.036 286 V CB -0.767 30.938 31.823 -0.197 0.000 0.654 286 V HN 0.599 nan 8.190 nan 0.000 0.451 287 K N 0.533 120.726 120.400 -0.347 0.000 2.026 287 K HA -0.119 4.202 4.320 0.001 0.000 0.208 287 K C 1.244 177.607 176.600 -0.395 0.000 1.048 287 K CA 1.579 57.680 56.287 -0.309 0.000 0.929 287 K CB -0.199 32.159 32.500 -0.236 0.000 0.713 287 K HN 0.470 nan 8.250 nan 0.000 0.439 291 Q N 1.133 120.793 119.800 -0.233 0.000 2.181 291 Q HA -0.152 4.189 4.340 0.001 0.000 0.205 291 Q C 2.138 178.035 176.000 -0.172 0.000 0.980 291 Q CA 2.009 57.705 55.803 -0.178 0.000 0.862 291 Q CB -0.223 28.418 28.738 -0.163 0.000 0.905 291 Q HN 0.863 nan 8.270 nan 0.000 0.429 292 S N 0.150 115.709 115.700 -0.234 0.000 2.447 292 S HA -0.095 4.376 4.470 0.001 0.000 0.233 292 S C 1.489 175.963 174.600 -0.211 0.000 1.006 292 S CA 0.645 58.710 58.200 -0.226 0.000 0.957 292 S CB 0.135 63.118 63.200 -0.361 0.000 0.773 292 S HN 0.245 nan 8.310 nan 0.000 0.507 293 Q N 1.065 120.725 119.800 -0.232 0.000 2.220 293 Q HA 0.395 4.736 4.340 0.001 0.000 0.205 293 Q C -0.494 175.441 176.000 -0.109 0.000 0.865 293 Q CA -0.077 55.621 55.803 -0.176 0.000 0.960 293 Q CB -0.109 28.494 28.738 -0.225 0.000 1.097 293 Q HN 0.508 nan 8.270 nan 0.000 0.493 294 N N 0.000 118.643 118.700 -0.096 0.000 1.763 294 N HA 0.000 4.741 4.740 0.001 0.000 0.220 294 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 294 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667