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 2j20_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVCVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.611 174.600 0.018 0.000 1.055 96 S CA 0.000 58.210 58.200 0.016 0.000 1.107 96 S CB 0.000 63.202 63.200 0.003 0.000 0.593 97 V N 1.885 121.805 119.914 0.010 0.000 2.668 97 V HA 0.581 4.700 4.120 -0.000 0.000 0.304 97 V C -2.722 173.373 176.094 0.002 0.000 1.071 97 V CA -1.240 61.066 62.300 0.011 0.000 0.894 97 V CB 1.308 33.141 31.823 0.016 0.000 1.008 97 V HN 0.889 nan 8.190 nan 0.000 0.425 98 P HA 0.206 nan 4.420 nan 0.000 0.268 98 P C -0.020 177.279 177.300 -0.002 0.000 1.205 98 P CA 0.249 63.345 63.100 -0.007 0.000 0.771 98 P CB 0.595 32.286 31.700 -0.015 0.000 0.858 99 S N 1.425 117.126 115.700 0.000 0.000 2.579 99 S HA 0.037 4.507 4.470 -0.000 0.000 0.275 99 S C 0.673 175.283 174.600 0.017 0.000 1.345 99 S CA -0.157 58.046 58.200 0.006 0.000 1.031 99 S CB 0.157 63.357 63.200 -0.000 0.000 0.892 99 S HN 0.597 nan 8.310 nan 0.000 0.529 100 Q N 2.051 121.865 119.800 0.024 0.000 2.112 100 Q HA 0.329 4.669 4.340 -0.000 0.000 0.222 100 Q C -0.153 175.882 176.000 0.059 0.000 0.798 100 Q CA -0.528 55.297 55.803 0.036 0.000 1.060 100 Q CB 0.061 28.812 28.738 0.022 0.000 1.184 100 Q HN 0.539 nan 8.270 nan 0.000 0.475 101 K N 1.978 122.412 120.400 0.057 0.000 2.379 101 K HA 0.125 4.445 4.320 -0.000 0.000 0.284 101 K C -0.707 175.968 176.600 0.124 0.000 1.044 101 K CA 0.069 56.399 56.287 0.071 0.000 0.974 101 K CB 0.749 33.273 32.500 0.041 0.000 0.962 101 K HN 0.036 nan 8.250 nan 0.000 0.474 102 T N 4.315 118.950 114.554 0.135 0.000 2.902 102 T HA -0.021 4.329 4.350 -0.000 0.000 0.301 102 T C -0.904 173.947 174.700 0.251 0.000 1.012 102 T CA 0.423 62.629 62.100 0.177 0.000 1.151 102 T CB -0.045 68.906 68.868 0.137 0.000 0.946 102 T HN 0.460 nan 8.240 nan 0.000 0.542 103 Y N 2.462 122.831 120.300 0.116 0.000 2.301 103 Y HA 0.260 4.809 4.550 -0.000 0.000 0.325 103 Y C 0.703 176.696 175.900 0.156 0.000 1.103 103 Y CA -1.005 57.160 58.100 0.107 0.000 1.182 103 Y CB 0.950 39.462 38.460 0.087 0.000 1.139 103 Y HN 0.646 nan 8.280 nan 0.000 0.443 104 Q N 4.126 123.857 119.800 -0.114 0.000 2.172 104 Q HA 0.181 4.521 4.340 -0.000 0.000 0.200 104 Q C 1.134 176.896 176.000 -0.397 0.000 0.964 104 Q CA 1.018 56.737 55.803 -0.139 0.000 0.855 104 Q CB 0.120 28.826 28.738 -0.055 0.000 0.918 104 Q HN 1.062 nan 8.270 nan 0.000 0.444 105 G N 0.458 108.698 108.800 -0.932 0.000 2.752 105 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.234 105 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.234 105 G C 0.509 175.198 174.900 -0.353 0.000 1.367 105 G CA 0.003 44.555 45.100 -0.915 0.000 0.879 105 G HN 0.264 nan 8.290 nan 0.000 0.563 106 S N -0.809 114.698 115.700 -0.321 0.000 2.419 106 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 106 S C 1.626 175.893 174.600 -0.555 0.000 1.019 106 S CA 2.376 60.313 58.200 -0.438 0.000 0.982 106 S CB -0.228 62.614 63.200 -0.596 0.000 0.789 106 S HN 0.513 nan 8.310 nan 0.000 0.490 107 Y N 0.668 120.916 120.300 -0.086 0.000 2.468 107 Y HA 0.373 4.923 4.550 -0.000 0.000 0.268 107 Y C 1.583 177.478 175.900 -0.009 0.000 1.177 107 Y CA -0.430 57.638 58.100 -0.053 0.000 1.265 107 Y CB -0.351 38.055 38.460 -0.091 0.000 1.103 107 Y HN 0.242 nan 8.280 nan 0.000 0.522 108 G N 1.170 110.000 108.800 0.050 0.000 2.314 108 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.292 108 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.292 108 G C -0.165 174.812 174.900 0.129 0.000 1.059 108 G CA -0.115 45.019 45.100 0.056 0.000 0.982 108 G HN 0.348 nan 8.290 nan 0.000 0.505 109 F N 2.292 122.232 119.950 -0.017 0.000 2.456 109 F HA 0.690 5.216 4.527 -0.000 0.000 0.358 109 F C 0.742 176.564 175.800 0.036 0.000 1.095 109 F CA -0.673 57.333 58.000 0.010 0.000 1.216 109 F CB 0.621 39.604 39.000 -0.029 0.000 1.125 109 F HN 0.570 nan 8.300 nan 0.000 0.549 110 R N 6.193 126.285 120.500 -0.679 0.000 2.716 110 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 110 R C -2.197 173.793 176.300 -0.517 0.000 1.028 110 R CA -0.881 54.889 56.100 -0.549 0.000 0.883 110 R CB 0.683 30.869 30.300 -0.190 0.000 1.250 110 R HN 0.750 nan 8.270 nan 0.000 0.465 111 L N 0.093 121.110 121.223 -0.343 0.000 2.431 111 L HA 0.832 5.172 4.340 -0.000 0.000 0.260 111 L C 0.765 177.521 176.870 -0.189 0.000 1.098 111 L CA -0.717 53.950 54.840 -0.287 0.000 0.800 111 L CB 1.528 43.396 42.059 -0.319 0.000 1.210 111 L HN 0.933 nan 8.230 nan 0.000 0.465 112 G N 0.037 108.628 108.800 -0.349 0.000 2.659 112 G HA2 0.714 4.674 3.960 -0.000 0.000 0.296 112 G HA3 0.714 4.674 3.960 -0.000 0.000 0.296 112 G C -1.759 172.697 174.900 -0.739 0.000 1.369 112 G CA -0.307 44.659 45.100 -0.224 0.000 0.937 112 G HN 0.251 nan 8.290 nan 0.000 0.485 113 F N -0.082 119.694 119.950 -0.290 0.000 2.576 113 F HA 0.541 5.068 4.527 -0.000 0.000 0.313 113 F C 0.502 176.117 175.800 -0.308 0.000 1.078 113 F CA -0.883 56.895 58.000 -0.370 0.000 0.921 113 F CB 2.031 40.606 39.000 -0.707 0.000 1.232 113 F HN 0.211 nan 8.300 nan 0.000 0.459 114 L N 2.329 123.534 121.223 -0.030 0.000 2.476 114 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 114 L C 0.023 176.777 176.870 -0.193 0.000 1.224 114 L CA -0.406 54.396 54.840 -0.063 0.000 0.821 114 L CB 0.233 42.319 42.059 0.045 0.000 1.101 114 L HN 0.522 nan 8.230 nan 0.000 0.488 115 H N 0.796 119.947 119.070 0.134 0.000 2.700 115 H HA 0.181 4.737 4.556 -0.000 0.000 0.269 115 H C 0.073 175.459 175.328 0.097 0.000 1.222 115 H CA -0.236 55.884 56.048 0.120 0.000 1.254 115 H CB 1.031 30.848 29.762 0.093 0.000 1.413 115 H HN 0.561 nan 8.280 nan 0.000 0.507 116 S N 1.593 117.382 115.700 0.148 0.000 2.535 116 S HA 0.202 4.672 4.470 -0.000 0.000 0.214 116 S C 1.349 176.004 174.600 0.093 0.000 0.980 116 S CA 0.217 58.487 58.200 0.116 0.000 0.907 116 S CB 0.647 63.910 63.200 0.107 0.000 0.790 116 S HN 1.000 nan 8.310 nan 0.000 0.510 117 G N 1.706 110.562 108.800 0.093 0.000 2.760 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 117 G C 0.165 175.078 174.900 0.022 0.000 1.359 117 G CA -0.060 45.073 45.100 0.055 0.000 0.861 117 G HN 0.686 nan 8.290 nan 0.000 0.541 118 T N -2.444 112.109 114.554 -0.003 0.000 3.288 118 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 118 T C 0.925 175.607 174.700 -0.029 0.000 1.008 118 T CA 1.293 63.371 62.100 -0.037 0.000 0.929 118 T CB 0.329 69.153 68.868 -0.073 0.000 1.152 118 T HN 2.265 nan 8.240 nan 0.000 0.517 119 A N 1.817 124.633 122.820 -0.006 0.000 2.520 119 A HA 0.311 4.631 4.320 -0.000 0.000 0.235 119 A C 1.664 179.246 177.584 -0.003 0.000 1.065 119 A CA -0.130 51.906 52.037 -0.001 0.000 0.764 119 A CB 0.221 19.228 19.000 0.012 0.000 1.002 119 A HN 0.490 nan 8.150 nan 0.000 0.502 120 K N 0.819 121.217 120.400 -0.003 0.000 2.218 120 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 120 K C 1.706 178.315 176.600 0.014 0.000 1.046 120 K CA 1.932 58.219 56.287 -0.000 0.000 0.933 120 K CB -0.134 32.366 32.500 0.001 0.000 0.728 120 K HN 0.865 nan 8.250 nan 0.000 0.454 121 S N -0.227 115.485 115.700 0.020 0.000 2.558 121 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 121 S C 0.754 175.379 174.600 0.042 0.000 0.975 121 S CA -0.363 57.855 58.200 0.031 0.000 0.912 121 S CB 0.046 63.263 63.200 0.029 0.000 0.776 121 S HN 0.085 nan 8.310 nan 0.000 0.526 122 V N 3.708 123.646 119.914 0.040 0.000 2.788 122 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 122 V C 1.738 177.876 176.094 0.072 0.000 1.069 122 V CA 1.246 63.579 62.300 0.054 0.000 1.173 122 V CB 1.105 32.956 31.823 0.047 0.000 0.925 122 V HN 0.727 nan 8.190 nan 0.000 0.492 123 T N 1.877 116.483 114.554 0.086 0.000 3.037 123 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 123 T C 0.400 175.176 174.700 0.127 0.000 1.073 123 T CA 0.462 62.624 62.100 0.103 0.000 1.091 123 T CB -0.023 68.903 68.868 0.097 0.000 0.935 123 T HN 0.718 nan 8.240 nan 0.000 0.488 124 C N 1.429 120.808 119.300 0.131 0.000 2.871 124 C HA 0.736 5.196 4.460 -0.000 0.000 0.378 124 C C -0.932 174.152 174.990 0.155 0.000 1.052 124 C CA -0.153 58.960 59.018 0.159 0.000 1.250 124 C CB 0.714 28.557 27.740 0.171 0.000 1.689 124 C HN 0.519 nan 8.230 nan 0.000 0.506 125 T N 4.206 118.870 114.554 0.182 0.000 2.956 125 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 125 T C -1.929 172.904 174.700 0.221 0.000 1.151 125 T CA -0.194 62.006 62.100 0.167 0.000 1.024 125 T CB 1.335 70.260 68.868 0.094 0.000 1.140 125 T HN 0.768 nan 8.240 nan 0.000 0.473 126 Y N 3.052 123.359 120.300 0.012 0.000 2.377 126 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 126 Y C -0.155 175.720 175.900 -0.041 0.000 1.011 126 Y CA -0.700 57.331 58.100 -0.115 0.000 1.093 126 Y CB 1.821 40.057 38.460 -0.374 0.000 1.201 126 Y HN 0.543 nan 8.280 nan 0.000 0.455 127 S N 7.971 123.204 115.700 -0.777 0.000 2.461 127 S HA 0.388 4.858 4.470 -0.000 0.000 0.322 127 S C -2.192 171.861 174.600 -0.912 0.000 1.063 127 S CA -1.711 56.158 58.200 -0.551 0.000 1.120 127 S CB 0.992 64.106 63.200 -0.142 0.000 0.968 127 S HN 0.647 nan 8.310 nan 0.000 0.467 128 P HA 0.031 nan 4.420 nan 0.000 0.219 128 P C 1.345 178.567 177.300 -0.130 0.000 1.150 128 P CA 0.924 63.889 63.100 -0.225 0.000 0.814 128 P CB 0.112 31.852 31.700 0.066 0.000 0.787 129 A N -0.684 122.068 122.820 -0.113 0.000 1.972 129 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 129 A C 1.941 179.493 177.584 -0.054 0.000 1.169 129 A CA 1.457 53.461 52.037 -0.055 0.000 0.635 129 A CB -1.442 17.534 19.000 -0.040 0.000 0.810 129 A HN 0.170 nan 8.150 nan 0.000 0.446 130 L N -1.257 119.910 121.223 -0.094 0.000 2.640 130 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 130 L C 0.785 177.604 176.870 -0.084 0.000 1.123 130 L CA 0.177 54.981 54.840 -0.060 0.000 0.900 130 L CB -0.336 41.716 42.059 -0.011 0.000 1.146 130 L HN 0.621 nan 8.230 nan 0.000 0.484 131 N N 1.928 120.539 118.700 -0.147 0.000 2.705 131 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 131 N C -0.120 175.365 175.510 -0.041 0.000 1.008 131 N CA 0.443 53.472 53.050 -0.035 0.000 0.742 131 N CB -0.284 38.267 38.487 0.107 0.000 0.906 131 N HN 0.356 nan 8.380 nan 0.000 0.541 132 K N 1.315 121.543 120.400 -0.286 0.000 2.482 132 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 132 K C -1.279 175.140 176.600 -0.302 0.000 0.936 132 K CA -0.790 55.350 56.287 -0.245 0.000 0.791 132 K CB 1.204 33.505 32.500 -0.332 0.000 1.213 132 K HN 0.156 nan 8.250 nan 0.000 0.428 133 L N 4.749 125.878 121.223 -0.157 0.000 2.289 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.285 133 L C -1.655 175.059 176.870 -0.260 0.000 1.049 133 L CA 0.022 54.825 54.840 -0.062 0.000 0.804 133 L CB 0.558 42.654 42.059 0.062 0.000 1.195 133 L HN 0.511 nan 8.230 nan 0.000 0.428 134 F N 4.657 124.600 119.950 -0.013 0.000 2.444 134 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 134 F C 0.201 176.014 175.800 0.021 0.000 1.121 134 F CA -0.495 57.499 58.000 -0.009 0.000 0.997 134 F CB 1.401 40.395 39.000 -0.010 0.000 1.130 134 F HN 0.696 nan 8.300 nan 0.000 0.454 135 C N 0.958 120.353 119.300 0.159 0.000 3.173 135 C HA 0.690 5.150 4.460 -0.000 0.000 0.310 135 C C -0.798 174.279 174.990 0.145 0.000 1.306 135 C CA -1.086 58.021 59.018 0.148 0.000 1.426 135 C CB 1.317 29.137 27.740 0.134 0.000 1.800 135 C HN 0.845 nan 8.230 nan 0.000 0.470 136 Q N 0.568 120.455 119.800 0.145 0.000 2.256 136 Q HA 0.493 4.833 4.340 -0.000 0.000 0.232 136 Q C -0.393 175.643 176.000 0.060 0.000 0.965 136 Q CA -0.719 55.172 55.803 0.146 0.000 0.908 136 Q CB 1.109 29.933 28.738 0.144 0.000 1.209 136 Q HN 0.716 nan 8.270 nan 0.000 0.489 137 L N 1.551 122.733 121.223 -0.068 0.000 2.584 137 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 137 L C 0.166 176.975 176.870 -0.101 0.000 1.195 137 L CA 1.420 56.090 54.840 -0.283 0.000 0.920 137 L CB -0.269 41.345 42.059 -0.742 0.000 1.173 137 L HN 0.839 nan 8.230 nan 0.000 0.489 138 A N 2.833 125.621 122.820 -0.054 0.000 2.832 138 A HA -0.194 4.126 4.320 -0.000 0.000 0.280 138 A C 0.526 178.139 177.584 0.048 0.000 1.464 138 A CA 1.179 53.217 52.037 0.001 0.000 0.804 138 A CB -2.061 16.920 19.000 -0.031 0.000 1.020 138 A HN 0.615 nan 8.150 nan 0.000 0.563 139 K N 0.140 120.592 120.400 0.087 0.000 2.166 139 K HA 0.556 4.876 4.320 -0.000 0.000 0.245 139 K C 0.296 176.981 176.600 0.143 0.000 0.967 139 K CA -0.356 55.992 56.287 0.102 0.000 0.863 139 K CB 0.900 33.464 32.500 0.106 0.000 1.107 139 K HN 0.302 nan 8.250 nan 0.000 0.436 140 T N 1.308 115.940 114.554 0.131 0.000 2.867 140 T HA 0.052 4.402 4.350 -0.000 0.000 0.297 140 T C -0.038 174.792 174.700 0.218 0.000 0.989 140 T CA 0.156 62.358 62.100 0.169 0.000 1.159 140 T CB -0.270 68.681 68.868 0.140 0.000 0.928 140 T HN 0.407 nan 8.240 nan 0.000 0.538 141 C N 7.576 127.036 119.300 0.268 0.000 2.362 141 C HA 0.386 4.846 4.460 -0.000 0.000 0.309 141 C C -2.318 172.802 174.990 0.217 0.000 1.110 141 C CA -1.825 57.369 59.018 0.293 0.000 1.485 141 C CB 0.109 28.117 27.740 0.447 0.000 1.949 141 C HN 0.627 nan 8.230 nan 0.000 0.419 142 P HA 0.302 nan 4.420 nan 0.000 0.276 142 P C -0.670 176.556 177.300 -0.124 0.000 1.243 142 P CA 0.147 63.187 63.100 -0.101 0.000 0.768 142 P CB 0.753 32.430 31.700 -0.039 0.000 0.856 143 V N 4.861 124.637 119.914 -0.230 0.000 2.483 143 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 143 V C 0.074 175.949 176.094 -0.364 0.000 1.027 143 V CA -0.592 61.502 62.300 -0.344 0.000 0.855 143 V CB 1.529 33.322 31.823 -0.051 0.000 0.995 143 V HN 0.458 nan 8.190 nan 0.000 0.424 144 Q N 4.457 123.990 119.800 -0.445 0.000 2.259 144 Q HA 0.665 5.005 4.340 -0.000 0.000 0.246 144 Q C -1.086 174.723 176.000 -0.319 0.000 0.920 144 Q CA -0.426 55.156 55.803 -0.368 0.000 0.895 144 Q CB 1.952 30.528 28.738 -0.270 0.000 1.220 144 Q HN 0.581 nan 8.270 nan 0.000 0.439 145 L N 2.057 123.085 121.223 -0.326 0.000 2.305 145 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 145 L C -1.169 175.529 176.870 -0.286 0.000 1.013 145 L CA -0.628 54.132 54.840 -0.135 0.000 0.819 145 L CB 0.721 42.876 42.059 0.161 0.000 1.227 145 L HN 0.550 nan 8.230 nan 0.000 0.417 146 W N 3.746 124.981 121.300 -0.109 0.000 2.632 146 W HA 0.677 5.337 4.660 -0.000 0.000 0.328 146 W C -0.470 176.047 176.519 -0.003 0.000 1.044 146 W CA -0.708 56.604 57.345 -0.054 0.000 1.225 146 W CB 2.099 31.494 29.460 -0.109 0.000 1.396 146 W HN 0.205 nan 8.180 nan 0.000 0.499 147 V N -0.796 119.281 119.914 0.272 0.000 3.049 147 V HA 0.483 4.603 4.120 -0.000 0.000 0.309 147 V C -0.143 176.068 176.094 0.194 0.000 1.148 147 V CA -0.837 61.591 62.300 0.215 0.000 0.990 147 V CB 2.418 34.328 31.823 0.145 0.000 1.039 147 V HN 0.560 nan 8.190 nan 0.000 0.430 148 D N 1.722 122.216 120.400 0.157 0.000 2.213 148 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 148 D C 0.926 177.298 176.300 0.121 0.000 0.961 148 D CA 1.727 55.800 54.000 0.121 0.000 0.853 148 D CB 0.528 41.374 40.800 0.076 0.000 0.967 148 D HN 0.899 nan 8.370 nan 0.000 0.496 149 S N -1.045 114.748 115.700 0.155 0.000 2.546 149 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 149 S C -0.415 174.293 174.600 0.181 0.000 1.121 149 S CA -0.890 57.410 58.200 0.167 0.000 0.887 149 S CB 2.078 65.381 63.200 0.171 0.000 1.094 149 S HN -0.166 nan 8.310 nan 0.000 0.474 150 T N 4.730 119.348 114.554 0.107 0.000 2.853 150 T HA 0.362 4.712 4.350 -0.000 0.000 0.298 150 T C -1.973 172.619 174.700 -0.180 0.000 0.978 150 T CA -0.401 61.703 62.100 0.007 0.000 1.152 150 T CB 0.002 68.904 68.868 0.057 0.000 0.914 150 T HN 0.578 nan 8.240 nan 0.000 0.539 151 P HA 0.332 nan 4.420 nan 0.000 0.276 151 P C -2.732 174.307 177.300 -0.434 0.000 1.261 151 P CA -1.791 60.682 63.100 -1.045 0.000 0.800 151 P CB -0.348 30.596 31.700 -1.258 0.000 1.066 152 P HA 0.218 nan 4.420 nan 0.000 0.269 152 P C -2.336 174.912 177.300 -0.086 0.000 1.215 152 P CA -0.911 62.113 63.100 -0.127 0.000 0.780 152 P CB -1.322 30.335 31.700 -0.072 0.000 0.898 153 P HA 0.116 nan 4.420 nan 0.000 0.268 153 P C 0.923 178.207 177.300 -0.026 0.000 1.205 153 P CA 1.082 64.171 63.100 -0.018 0.000 0.771 153 P CB 0.161 31.854 31.700 -0.013 0.000 0.858 154 G N 1.045 109.834 108.800 -0.019 0.000 2.213 154 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 154 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 154 G C 0.383 175.263 174.900 -0.035 0.000 0.991 154 G CA -0.022 45.063 45.100 -0.025 0.000 0.629 154 G HN 0.607 nan 8.290 nan 0.000 0.517 155 T N 2.240 116.764 114.554 -0.049 0.000 2.930 155 T HA 0.543 4.893 4.350 -0.000 0.000 0.306 155 T C 0.676 175.359 174.700 -0.028 0.000 1.045 155 T CA 0.315 62.362 62.100 -0.087 0.000 1.134 155 T CB 0.900 69.648 68.868 -0.201 0.000 0.961 155 T HN 0.468 nan 8.240 nan 0.000 0.545 156 R N 0.924 121.390 120.500 -0.056 0.000 2.912 156 R HA 0.736 5.076 4.340 -0.000 0.000 0.262 156 R C -1.483 174.789 176.300 -0.046 0.000 1.057 156 R CA -0.957 55.127 56.100 -0.025 0.000 0.981 156 R CB 1.931 32.211 30.300 -0.032 0.000 1.201 156 R HN 0.338 nan 8.270 nan 0.000 0.484 157 V N 1.659 121.570 119.914 -0.005 0.000 2.443 157 V HA 0.440 4.560 4.120 -0.000 0.000 0.293 157 V C -0.312 175.806 176.094 0.041 0.000 1.021 157 V CA -0.787 61.521 62.300 0.013 0.000 0.848 157 V CB 1.643 33.525 31.823 0.099 0.000 0.998 157 V HN 0.600 nan 8.190 nan 0.000 0.424 158 R N 3.144 123.664 120.500 0.033 0.000 2.589 158 R HA 0.860 5.200 4.340 -0.000 0.000 0.293 158 R C -0.617 175.719 176.300 0.060 0.000 0.963 158 R CA -0.365 55.757 56.100 0.036 0.000 0.905 158 R CB 1.852 32.154 30.300 0.003 0.000 1.144 158 R HN 0.824 nan 8.270 nan 0.000 0.459 159 A N 4.846 127.688 122.820 0.036 0.000 2.343 159 A HA 0.629 4.949 4.320 -0.000 0.000 0.316 159 A C -1.066 176.475 177.584 -0.071 0.000 1.104 159 A CA -0.750 51.253 52.037 -0.057 0.000 0.768 159 A CB 1.493 20.354 19.000 -0.232 0.000 1.213 159 A HN 0.793 nan 8.150 nan 0.000 0.456 160 M N 2.387 121.929 119.600 -0.097 0.000 2.421 160 M HA 0.680 5.160 4.480 -0.000 0.000 0.287 160 M C -1.199 175.025 176.300 -0.127 0.000 1.183 160 M CA -0.488 54.759 55.300 -0.088 0.000 0.916 160 M CB 2.066 34.631 32.600 -0.058 0.000 1.701 160 M HN 0.953 nan 8.290 nan 0.000 0.470 161 A N 4.701 127.441 122.820 -0.133 0.000 2.324 161 A HA 0.898 5.218 4.320 -0.000 0.000 0.330 161 A C -0.944 176.516 177.584 -0.206 0.000 1.165 161 A CA -0.752 51.183 52.037 -0.169 0.000 0.813 161 A CB 0.716 19.628 19.000 -0.146 0.000 1.197 161 A HN 0.921 nan 8.150 nan 0.000 0.484 162 I N -2.094 118.344 120.570 -0.220 0.000 2.969 162 I HA 0.633 4.803 4.170 -0.000 0.000 0.307 162 I C -1.346 174.623 176.117 -0.247 0.000 1.149 162 I CA -1.116 60.060 61.300 -0.207 0.000 1.008 162 I CB 1.557 39.505 38.000 -0.086 0.000 1.232 162 I HN 0.535 nan 8.210 nan 0.000 0.435 163 Y N 2.305 122.600 120.300 -0.008 0.000 2.411 163 Y HA 0.191 4.740 4.550 -0.000 0.000 0.333 163 Y C 1.492 177.400 175.900 0.013 0.000 1.186 163 Y CA 0.011 58.116 58.100 0.008 0.000 1.381 163 Y CB 1.029 39.523 38.460 0.055 0.000 1.273 163 Y HN 0.651 nan 8.280 nan 0.000 0.546 164 K N 1.402 121.904 120.400 0.169 0.000 2.116 164 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 164 K C -0.170 176.494 176.600 0.107 0.000 1.052 164 K CA 0.742 57.084 56.287 0.092 0.000 0.952 164 K CB 0.127 32.659 32.500 0.053 0.000 0.729 164 K HN 0.730 nan 8.250 nan 0.000 0.446 165 Q N 1.015 120.909 119.800 0.157 0.000 2.297 165 Q HA -0.003 4.337 4.340 -0.000 0.000 0.267 165 Q C 1.025 177.074 176.000 0.083 0.000 1.006 165 Q CA -0.045 55.830 55.803 0.119 0.000 0.896 165 Q CB 1.503 30.349 28.738 0.180 0.000 1.186 165 Q HN 0.329 nan 8.270 nan 0.000 0.392 166 S N 2.237 117.953 115.700 0.025 0.000 2.402 166 S HA -0.269 4.201 4.470 -0.000 0.000 0.233 166 S C 1.575 176.145 174.600 -0.049 0.000 1.030 166 S CA 1.445 59.646 58.200 0.002 0.000 1.003 166 S CB -0.142 63.053 63.200 -0.009 0.000 0.813 166 S HN 0.783 nan 8.310 nan 0.000 0.477 167 Q N 0.606 120.319 119.800 -0.145 0.000 2.436 167 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 167 Q C 0.810 176.564 176.000 -0.411 0.000 0.965 167 Q CA 1.254 56.884 55.803 -0.288 0.000 0.910 167 Q CB -0.612 27.887 28.738 -0.398 0.000 0.980 167 Q HN 0.764 nan 8.270 nan 0.000 0.491 168 H N -0.632 118.425 119.070 -0.022 0.000 2.986 168 H HA 0.315 4.871 4.556 -0.000 0.000 0.267 168 H C 1.750 177.135 175.328 0.094 0.000 1.072 168 H CA -0.121 55.897 56.048 -0.050 0.000 1.202 168 H CB 0.400 30.020 29.762 -0.237 0.000 1.535 168 H HN 0.161 nan 8.280 nan 0.000 0.522 169 M N 0.827 120.533 119.600 0.175 0.000 2.192 169 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 169 M C 2.117 178.497 176.300 0.134 0.000 1.071 169 M CA 2.143 57.538 55.300 0.159 0.000 1.082 169 M CB -0.629 32.020 32.600 0.082 0.000 1.373 169 M HN 0.228 nan 8.290 nan 0.000 0.408 170 T N -2.806 111.810 114.554 0.104 0.000 3.113 170 T HA 0.003 4.353 4.350 -0.000 0.000 0.256 170 T C 0.577 175.343 174.700 0.109 0.000 1.131 170 T CA 0.066 62.217 62.100 0.085 0.000 1.074 170 T CB -0.193 68.709 68.868 0.057 0.000 0.944 170 T HN 0.417 nan 8.240 nan 0.000 0.516 171 E N 1.534 121.836 120.200 0.169 0.000 2.259 171 E HA 0.331 4.681 4.350 -0.000 0.000 0.281 171 E C -0.699 176.017 176.600 0.193 0.000 1.037 171 E CA -0.595 55.915 56.400 0.183 0.000 0.854 171 E CB 1.011 30.833 29.700 0.204 0.000 1.051 171 E HN 0.090 nan 8.360 nan 0.000 0.409 172 V N 5.107 125.070 119.914 0.083 0.000 2.529 172 V HA -0.030 4.090 4.120 -0.000 0.000 0.292 172 V C 0.175 176.238 176.094 -0.051 0.000 1.028 172 V CA -0.181 62.097 62.300 -0.036 0.000 1.074 172 V CB 1.069 32.825 31.823 -0.112 0.000 0.958 172 V HN 0.479 nan 8.190 nan 0.000 0.481 173 V N 7.823 127.616 119.914 -0.202 0.000 2.455 173 V HA 0.440 4.560 4.120 -0.000 0.000 0.273 173 V C 0.436 176.427 176.094 -0.172 0.000 1.045 173 V CA -0.094 62.041 62.300 -0.275 0.000 0.976 173 V CB 0.478 32.029 31.823 -0.454 0.000 0.993 173 V HN 1.072 nan 8.190 nan 0.000 0.475 174 R N 3.855 124.332 120.500 -0.037 0.000 2.781 174 R HA 0.684 5.023 4.340 -0.000 0.000 0.269 174 R C -0.790 175.573 176.300 0.104 0.000 1.025 174 R CA -1.222 54.910 56.100 0.055 0.000 0.914 174 R CB 1.692 32.038 30.300 0.077 0.000 1.236 174 R HN 0.420 nan 8.270 nan 0.000 0.465 175 R N 0.311 120.893 120.500 0.137 0.000 2.641 175 R HA 0.173 4.513 4.340 -0.000 0.000 0.269 175 R C 0.451 176.838 176.300 0.145 0.000 1.074 175 R CA -0.138 56.044 56.100 0.136 0.000 1.133 175 R CB 0.339 30.715 30.300 0.127 0.000 1.029 175 R HN 0.797 nan 8.270 nan 0.000 0.488 176 C N 1.094 120.502 119.300 0.180 0.000 2.639 176 C HA 0.217 4.677 4.460 -0.000 0.000 0.360 176 C C -1.152 173.914 174.990 0.127 0.000 1.351 176 C CA -1.547 57.568 59.018 0.163 0.000 2.408 176 C CB 0.355 28.220 27.740 0.207 0.000 2.517 176 C HN 0.611 nan 8.230 nan 0.000 0.696 177 P HA -0.152 nan 4.420 nan 0.000 0.218 177 P C 1.323 178.668 177.300 0.075 0.000 1.146 177 P CA 2.144 65.291 63.100 0.077 0.000 0.813 177 P CB -0.258 31.482 31.700 0.068 0.000 0.778 178 H N -1.375 117.687 119.070 -0.014 0.000 2.317 178 H HA -0.044 4.512 4.556 -0.000 0.000 0.304 178 H C 1.844 177.109 175.328 -0.106 0.000 1.067 178 H CA 1.783 57.775 56.048 -0.093 0.000 1.352 178 H CB -0.818 28.830 29.762 -0.191 0.000 1.398 178 H HN 0.174 nan 8.280 nan 0.000 0.510 179 H N -0.206 118.723 119.070 -0.234 0.000 2.457 179 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 179 H C 1.950 177.184 175.328 -0.157 0.000 1.064 179 H CA 1.213 57.094 56.048 -0.278 0.000 1.330 179 H CB 0.147 29.863 29.762 -0.076 0.000 1.395 179 H HN 0.745 nan 8.280 nan 0.000 0.541 180 E N 1.168 121.385 120.200 0.028 0.000 2.409 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 180 E C 1.262 177.849 176.600 -0.022 0.000 1.024 180 E CA 0.735 57.148 56.400 0.022 0.000 0.861 180 E CB 0.114 29.844 29.700 0.051 0.000 0.788 180 E HN 0.411 nan 8.360 nan 0.000 0.521 181 R N -0.420 120.040 120.500 -0.067 0.000 2.509 181 R HA 0.261 4.601 4.340 -0.000 0.000 0.300 181 R C 0.807 177.053 176.300 -0.090 0.000 0.985 181 R CA -0.142 55.922 56.100 -0.060 0.000 1.092 181 R CB 0.304 30.585 30.300 -0.031 0.000 1.237 181 R HN 0.188 nan 8.270 nan 0.000 0.546 182 C N 0.719 119.934 119.300 -0.141 0.000 2.522 182 C HA 0.057 4.517 4.460 -0.000 0.000 0.271 182 C C 0.784 175.747 174.990 -0.044 0.000 1.425 182 C CA 0.323 59.270 59.018 -0.118 0.000 1.751 182 C CB -0.781 26.875 27.740 -0.141 0.000 1.775 182 C HN 0.518 nan 8.230 nan 0.000 0.557 183 S N 1.637 117.313 115.700 -0.040 0.000 3.608 183 S HA -0.170 4.300 4.470 -0.000 0.000 0.382 183 S C 0.013 174.599 174.600 -0.024 0.000 0.945 183 S CA 1.044 59.226 58.200 -0.030 0.000 1.256 183 S CB -1.093 62.095 63.200 -0.021 0.000 0.913 183 S HN 0.934 nan 8.310 nan 0.000 0.518 184 D N -0.901 119.483 120.400 -0.028 0.000 2.538 184 D HA 0.309 4.949 4.640 -0.000 0.000 0.231 184 D C 0.345 176.620 176.300 -0.041 0.000 1.229 184 D CA -0.119 53.868 54.000 -0.021 0.000 0.828 184 D CB 0.178 40.975 40.800 -0.005 0.000 1.035 184 D HN 0.308 nan 8.370 nan 0.000 0.495 185 S N 0.743 116.408 115.700 -0.058 0.000 2.573 185 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 185 S C 0.756 175.311 174.600 -0.075 0.000 1.346 185 S CA -0.103 58.044 58.200 -0.089 0.000 1.034 185 S CB 0.653 63.788 63.200 -0.107 0.000 0.879 185 S HN 0.323 nan 8.310 nan 0.000 0.528 186 D N 1.390 121.736 120.400 -0.090 0.000 2.342 186 D HA 0.221 4.861 4.640 -0.000 0.000 0.221 186 D C 1.162 177.423 176.300 -0.065 0.000 1.101 186 D CA 0.539 54.502 54.000 -0.062 0.000 0.837 186 D CB -0.536 40.236 40.800 -0.046 0.000 0.938 186 D HN 0.864 nan 8.370 nan 0.000 0.508 187 G N 0.024 108.773 108.800 -0.087 0.000 2.175 187 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 187 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 187 G C 0.456 175.301 174.900 -0.092 0.000 0.982 187 G CA 0.507 45.560 45.100 -0.077 0.000 0.641 187 G HN 0.448 nan 8.290 nan 0.000 0.527 188 L N -0.434 120.706 121.223 -0.138 0.000 2.746 188 L HA 0.841 5.181 4.340 -0.000 0.000 0.230 188 L C 1.507 178.107 176.870 -0.450 0.000 1.034 188 L CA 1.505 56.258 54.840 -0.146 0.000 0.922 188 L CB -0.122 41.942 42.059 0.008 0.000 1.496 188 L HN 0.849 nan 8.230 nan 0.000 0.498 189 A N 1.850 124.243 122.820 -0.711 0.000 2.409 189 A HA 0.612 4.931 4.320 -0.000 0.000 0.262 189 A C -2.381 174.751 177.584 -0.754 0.000 1.113 189 A CA -0.978 50.249 52.037 -1.350 0.000 0.790 189 A CB -0.653 17.760 19.000 -0.978 0.000 1.046 189 A HN 0.195 nan 8.150 nan 0.000 0.496 190 P HA 0.115 nan 4.420 nan 0.000 0.269 190 P C -1.760 175.363 177.300 -0.295 0.000 1.209 190 P CA -1.119 61.703 63.100 -0.463 0.000 0.776 190 P CB 0.386 31.765 31.700 -0.535 0.000 0.876 191 P HA -0.170 nan 4.420 nan 0.000 0.221 191 P C 0.744 178.038 177.300 -0.010 0.000 1.145 191 P CA 1.538 64.589 63.100 -0.082 0.000 0.795 191 P CB 0.192 31.856 31.700 -0.060 0.000 0.775 192 Q N -1.456 118.357 119.800 0.022 0.000 2.331 192 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 192 Q C 0.934 177.043 176.000 0.181 0.000 0.944 192 Q CA 0.399 56.270 55.803 0.113 0.000 0.892 192 Q CB -0.621 28.203 28.738 0.144 0.000 0.983 192 Q HN 0.559 nan 8.270 nan 0.000 0.482 193 H N 0.411 119.425 119.070 -0.093 0.000 2.848 193 H HA -0.024 4.532 4.556 -0.000 0.000 0.317 193 H C 0.792 176.152 175.328 0.054 0.000 1.046 193 H CA -0.474 55.580 56.048 0.011 0.000 1.470 193 H CB 1.210 30.956 29.762 -0.027 0.000 1.483 193 H HN 0.119 nan 8.280 nan 0.000 0.548 194 L N 5.089 126.405 121.223 0.154 0.000 2.027 194 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 194 L C 0.552 177.437 176.870 0.025 0.000 1.074 194 L CA 1.621 56.510 54.840 0.082 0.000 0.745 194 L CB 0.139 42.238 42.059 0.066 0.000 0.898 194 L HN 0.487 nan 8.230 nan 0.000 0.433 195 I N 0.788 121.364 120.570 0.009 0.000 2.331 195 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 195 I C -0.008 176.193 176.117 0.141 0.000 0.998 195 I CA -0.309 60.925 61.300 -0.110 0.000 1.267 195 I CB 0.945 38.807 38.000 -0.231 0.000 1.386 195 I HN 0.109 nan 8.210 nan 0.000 0.476 196 R N 4.362 124.939 120.500 0.128 0.000 2.854 196 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 196 R C -1.270 175.170 176.300 0.234 0.000 0.996 196 R CA -0.999 55.273 56.100 0.288 0.000 0.961 196 R CB 2.700 33.104 30.300 0.174 0.000 1.182 196 R HN 0.294 nan 8.270 nan 0.000 0.479 197 V N 1.790 121.823 119.914 0.199 0.000 2.435 197 V HA 0.219 4.339 4.120 -0.000 0.000 0.290 197 V C -0.047 176.069 176.094 0.037 0.000 1.030 197 V CA -0.593 61.718 62.300 0.019 0.000 0.881 197 V CB 1.664 33.429 31.823 -0.097 0.000 0.983 197 V HN 0.673 nan 8.190 nan 0.000 0.445 198 E N 2.475 122.677 120.200 0.004 0.000 2.277 198 E HA 0.456 4.806 4.350 -0.000 0.000 0.274 198 E C 0.945 177.535 176.600 -0.017 0.000 1.022 198 E CA 0.188 56.594 56.400 0.010 0.000 0.853 198 E CB 1.281 30.989 29.700 0.014 0.000 1.086 198 E HN 1.029 nan 8.360 nan 0.000 0.397 199 G N 3.012 111.796 108.800 -0.026 0.000 2.390 199 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 199 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 199 G C -0.125 174.752 174.900 -0.039 0.000 1.002 199 G CA 0.599 45.674 45.100 -0.041 0.000 0.979 199 G HN 0.420 nan 8.290 nan 0.000 0.513 200 N N -0.456 118.227 118.700 -0.030 0.000 2.581 200 N HA 0.269 5.009 4.740 -0.000 0.000 0.279 200 N C 1.256 176.753 175.510 -0.023 0.000 1.124 200 N CA -0.702 52.324 53.050 -0.040 0.000 0.833 200 N CB 0.838 39.287 38.487 -0.064 0.000 1.338 200 N HN 0.045 nan 8.380 nan 0.000 0.533 201 L N 1.895 123.105 121.223 -0.022 0.000 2.549 201 L HA 0.046 4.386 4.340 -0.000 0.000 0.229 201 L C 1.669 178.532 176.870 -0.012 0.000 1.158 201 L CA 0.747 55.581 54.840 -0.010 0.000 0.842 201 L CB 0.030 42.079 42.059 -0.015 0.000 0.952 201 L HN 0.284 nan 8.230 nan 0.000 0.452 202 R N 0.114 120.598 120.500 -0.028 0.000 2.359 202 R HA 0.262 4.602 4.340 -0.000 0.000 0.231 202 R C 0.684 176.956 176.300 -0.047 0.000 0.913 202 R CA -0.170 55.910 56.100 -0.034 0.000 1.075 202 R CB 0.294 30.568 30.300 -0.043 0.000 1.087 202 R HN 0.145 nan 8.270 nan 0.000 0.515 203 A N 1.866 124.656 122.820 -0.050 0.000 2.477 203 A HA 0.109 4.429 4.320 -0.000 0.000 0.246 203 A C -0.220 177.298 177.584 -0.110 0.000 1.078 203 A CA 0.166 52.134 52.037 -0.115 0.000 0.770 203 A CB 0.308 19.230 19.000 -0.129 0.000 1.011 203 A HN 0.205 nan 8.150 nan 0.000 0.494 204 E N 0.518 120.602 120.200 -0.194 0.000 2.222 204 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 204 E C -1.821 174.629 176.600 -0.250 0.000 0.884 204 E CA -0.279 56.055 56.400 -0.110 0.000 0.764 204 E CB 1.794 31.462 29.700 -0.054 0.000 1.169 204 E HN 0.655 nan 8.360 nan 0.000 0.413 205 Y N 1.686 121.968 120.300 -0.030 0.000 2.331 205 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 205 Y C -0.340 175.578 175.900 0.029 0.000 0.992 205 Y CA -0.919 57.165 58.100 -0.026 0.000 1.121 205 Y CB 1.215 39.526 38.460 -0.248 0.000 1.184 205 Y HN 0.360 nan 8.280 nan 0.000 0.469 206 L N 3.488 124.860 121.223 0.248 0.000 2.329 206 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 206 L C -1.358 175.685 176.870 0.287 0.000 1.014 206 L CA -0.427 54.534 54.840 0.200 0.000 0.814 206 L CB 1.578 43.702 42.059 0.108 0.000 1.257 206 L HN 0.549 nan 8.230 nan 0.000 0.424 207 D N 3.438 123.971 120.400 0.222 0.000 2.461 207 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 207 D C -0.959 175.426 176.300 0.142 0.000 1.094 207 D CA -0.187 53.967 54.000 0.256 0.000 0.868 207 D CB 0.792 41.744 40.800 0.253 0.000 1.062 207 D HN 0.483 nan 8.370 nan 0.000 0.530 208 D N 1.872 122.328 120.400 0.094 0.000 2.472 208 D HA -0.067 4.573 4.640 -0.000 0.000 0.248 208 D C 1.325 177.549 176.300 -0.127 0.000 1.174 208 D CA 0.167 54.156 54.000 -0.018 0.000 0.883 208 D CB 0.821 41.593 40.800 -0.046 0.000 1.149 208 D HN 0.510 nan 8.370 nan 0.000 0.488 209 R N 2.987 123.408 120.500 -0.131 0.000 2.285 209 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 209 R C 0.907 176.946 176.300 -0.435 0.000 1.068 209 R CA 0.857 56.835 56.100 -0.203 0.000 1.004 209 R CB -0.079 30.169 30.300 -0.087 0.000 0.873 209 R HN 0.419 nan 8.270 nan 0.000 0.467 210 N N 0.316 118.775 118.700 -0.401 0.000 2.508 210 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 210 N C 1.212 176.389 175.510 -0.554 0.000 1.034 210 N CA 1.208 54.008 53.050 -0.417 0.000 0.885 210 N CB 0.361 38.728 38.487 -0.200 0.000 1.135 210 N HN 0.300 nan 8.380 nan 0.000 0.435 211 T N -2.302 112.025 114.554 -0.379 0.000 3.065 211 T HA 0.130 4.480 4.350 -0.000 0.000 0.252 211 T C 0.446 175.104 174.700 -0.070 0.000 1.099 211 T CA 0.004 61.991 62.100 -0.189 0.000 1.063 211 T CB -0.213 68.616 68.868 -0.066 0.000 0.948 211 T HN 0.208 nan 8.240 nan 0.000 0.506 212 F N 0.267 120.228 119.950 0.018 0.000 2.825 212 F HA -0.186 4.341 4.527 -0.000 0.000 0.358 212 F C 0.716 176.503 175.800 -0.022 0.000 0.639 212 F CA 0.030 58.045 58.000 0.025 0.000 1.153 212 F CB -2.083 36.924 39.000 0.011 0.000 1.610 212 F HN 0.232 nan 8.300 nan 0.000 0.305 213 R N 0.177 120.714 120.500 0.061 0.000 2.582 213 R HA 0.436 4.776 4.340 -0.000 0.000 0.271 213 R C 0.141 176.466 176.300 0.041 0.000 1.078 213 R CA -0.251 55.820 56.100 -0.048 0.000 1.127 213 R CB 0.446 30.718 30.300 -0.046 0.000 1.038 213 R HN 0.373 nan 8.270 nan 0.000 0.500 214 H N -0.392 118.598 119.070 -0.132 0.000 2.479 214 H HA 0.387 4.943 4.556 -0.000 0.000 0.335 214 H C -0.170 175.065 175.328 -0.155 0.000 1.142 214 H CA -0.745 55.127 56.048 -0.294 0.000 1.234 214 H CB 1.745 31.012 29.762 -0.824 0.000 1.503 214 H HN 0.666 nan 8.280 nan 0.000 0.510 215 S N 1.086 116.858 115.700 0.120 0.000 2.587 215 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 215 S C -1.548 173.126 174.600 0.124 0.000 1.154 215 S CA -0.935 57.319 58.200 0.090 0.000 0.824 215 S CB 1.780 65.003 63.200 0.040 0.000 1.118 215 S HN 0.449 nan 8.310 nan 0.000 0.462 216 V N 1.109 121.023 119.914 0.000 0.000 2.638 216 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 216 V C -1.105 174.913 176.094 -0.128 0.000 1.052 216 V CA -0.425 61.739 62.300 -0.227 0.000 0.885 216 V CB 1.408 33.011 31.823 -0.367 0.000 0.999 216 V HN 1.251 nan 8.190 nan 0.000 0.424 217 V N 7.539 127.349 119.914 -0.172 0.000 2.735 217 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 217 V C -0.817 175.216 176.094 -0.102 0.000 1.061 217 V CA 0.186 62.436 62.300 -0.084 0.000 0.913 217 V CB 2.249 34.040 31.823 -0.053 0.000 1.005 217 V HN 1.311 nan 8.190 nan 0.000 0.428 218 V N 3.574 123.451 119.914 -0.061 0.000 3.040 218 V HA 0.810 4.929 4.120 -0.000 0.000 0.312 218 V C -2.932 173.137 176.094 -0.042 0.000 1.115 218 V CA -2.754 59.504 62.300 -0.069 0.000 0.998 218 V CB 1.824 33.594 31.823 -0.089 0.000 1.042 218 V HN 0.740 nan 8.190 nan 0.000 0.433 219 P HA 0.227 nan 4.420 nan 0.000 0.275 219 P C -1.339 175.948 177.300 -0.022 0.000 1.227 219 P CA 0.111 63.193 63.100 -0.029 0.000 0.781 219 P CB 0.102 31.774 31.700 -0.047 0.000 0.906 220 Y N 2.496 122.740 120.300 -0.094 0.000 2.377 220 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 220 Y C 0.066 175.910 175.900 -0.094 0.000 1.108 220 Y CA 0.177 58.218 58.100 -0.098 0.000 1.308 220 Y CB 0.516 38.902 38.460 -0.124 0.000 1.216 220 Y HN 0.368 nan 8.280 nan 0.000 0.518 221 E N 8.483 128.142 120.200 -0.901 0.000 2.176 221 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 221 E C -2.603 173.394 176.600 -1.005 0.000 0.893 221 E CA -2.323 53.666 56.400 -0.685 0.000 0.761 221 E CB 1.420 30.886 29.700 -0.390 0.000 1.133 221 E HN 0.515 nan 8.360 nan 0.000 0.409 222 P HA 0.075 nan 4.420 nan 0.000 0.270 222 P C -2.487 174.667 177.300 -0.243 0.000 1.223 222 P CA -1.054 61.876 63.100 -0.284 0.000 0.785 222 P CB -0.064 31.613 31.700 -0.039 0.000 0.923 223 P HA 0.012 nan 4.420 nan 0.000 0.267 223 P C -0.130 177.101 177.300 -0.115 0.000 1.200 223 P CA 0.181 63.186 63.100 -0.159 0.000 0.772 223 P CB 0.331 31.947 31.700 -0.140 0.000 0.855 224 E N 0.768 120.902 120.200 -0.111 0.000 2.292 224 E HA 0.302 4.652 4.350 -0.000 0.000 0.258 224 E C -0.598 175.969 176.600 -0.056 0.000 1.115 224 E CA -1.060 55.293 56.400 -0.079 0.000 0.929 224 E CB 0.283 29.936 29.700 -0.078 0.000 1.161 224 E HN 0.011 nan 8.360 nan 0.000 0.453 225 V N 1.318 121.207 119.914 -0.041 0.000 2.539 225 V HA 0.130 4.250 4.120 -0.000 0.000 0.300 225 V C 1.411 177.490 176.094 -0.024 0.000 1.019 225 V CA 1.764 64.048 62.300 -0.027 0.000 1.160 225 V CB -0.407 31.403 31.823 -0.021 0.000 0.901 225 V HN 1.054 nan 8.190 nan 0.000 0.481 226 G N 3.570 112.361 108.800 -0.015 0.000 2.195 226 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 226 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 226 G C 0.322 175.215 174.900 -0.012 0.000 0.984 226 G CA 0.268 45.363 45.100 -0.008 0.000 0.633 226 G HN 1.058 nan 8.290 nan 0.000 0.525 227 S N -0.422 115.259 115.700 -0.032 0.000 2.537 227 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 227 S C 0.341 174.901 174.600 -0.066 0.000 1.092 227 S CA -0.059 58.107 58.200 -0.056 0.000 1.048 227 S CB 1.446 64.590 63.200 -0.094 0.000 1.053 227 S HN 0.127 nan 8.310 nan 0.000 0.501 228 D N 1.120 121.467 120.400 -0.089 0.000 2.407 228 D HA 0.203 4.843 4.640 -0.000 0.000 0.208 228 D C 0.508 176.574 176.300 -0.390 0.000 1.083 228 D CA 0.341 54.294 54.000 -0.078 0.000 0.844 228 D CB 0.288 41.187 40.800 0.164 0.000 0.967 228 D HN 0.612 nan 8.370 nan 0.000 0.506 229 C N -1.403 117.538 119.300 -0.599 0.000 3.285 229 C HA 0.775 5.235 4.460 -0.000 0.000 0.320 229 C C -0.247 174.439 174.990 -0.508 0.000 1.411 229 C CA -0.626 57.872 59.018 -0.867 0.000 1.429 229 C CB 1.557 28.166 27.740 -1.886 0.000 1.812 229 C HN -0.057 nan 8.230 nan 0.000 0.454 230 T N 1.676 115.961 114.554 -0.449 0.000 2.855 230 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 230 T C -0.334 174.170 174.700 -0.327 0.000 1.007 230 T CA 0.024 61.926 62.100 -0.330 0.000 1.009 230 T CB 1.554 70.231 68.868 -0.319 0.000 0.983 230 T HN 0.886 nan 8.240 nan 0.000 0.455 231 T N 3.250 117.628 114.554 -0.293 0.000 2.829 231 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 231 T C -0.242 174.225 174.700 -0.389 0.000 0.999 231 T CA -0.499 61.393 62.100 -0.347 0.000 0.983 231 T CB 0.719 69.378 68.868 -0.349 0.000 0.968 231 T HN 0.397 nan 8.240 nan 0.000 0.446 232 I N 2.493 122.797 120.570 -0.444 0.000 2.441 232 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 232 I C -0.492 175.219 176.117 -0.677 0.000 0.994 232 I CA -0.928 60.070 61.300 -0.504 0.000 1.144 232 I CB 1.502 39.177 38.000 -0.541 0.000 1.314 232 I HN 0.655 nan 8.210 nan 0.000 0.445 233 H N 5.202 124.059 119.070 -0.356 0.000 2.581 233 H HA 0.408 4.964 4.556 -0.000 0.000 0.308 233 H C -1.220 173.961 175.328 -0.246 0.000 1.040 233 H CA -0.204 55.720 56.048 -0.206 0.000 1.231 233 H CB 0.560 30.256 29.762 -0.109 0.000 1.396 233 H HN 0.309 nan 8.280 nan 0.000 0.467 234 Y N 1.330 121.682 120.300 0.087 0.000 2.453 234 Y HA 0.335 4.885 4.550 -0.000 0.000 0.326 234 Y C 0.397 176.324 175.900 0.045 0.000 1.186 234 Y CA -0.675 57.443 58.100 0.030 0.000 1.200 234 Y CB 1.263 39.721 38.460 -0.003 0.000 1.247 234 Y HN 0.600 nan 8.280 nan 0.000 0.482 235 N N 0.205 118.985 118.700 0.133 0.000 2.249 235 N HA 0.356 5.096 4.740 -0.000 0.000 0.296 235 N C -2.073 173.386 175.510 -0.084 0.000 1.051 235 N CA -0.801 52.304 53.050 0.091 0.000 0.815 235 N CB 1.665 40.193 38.487 0.069 0.000 1.487 235 N HN 0.410 nan 8.380 nan 0.000 0.475 236 Y N 1.651 121.992 120.300 0.069 0.000 2.331 236 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 236 Y C 0.682 176.540 175.900 -0.070 0.000 0.992 236 Y CA -0.752 57.357 58.100 0.014 0.000 1.121 236 Y CB 1.293 39.758 38.460 0.008 0.000 1.184 236 Y HN 0.432 nan 8.280 nan 0.000 0.469 237 M N 2.086 121.691 119.600 0.008 0.000 2.493 237 M HA 0.206 4.686 4.480 -0.000 0.000 0.244 237 M C -0.592 175.534 176.300 -0.291 0.000 1.182 237 M CA 0.236 55.463 55.300 -0.121 0.000 0.981 237 M CB -0.628 31.930 32.600 -0.070 0.000 1.551 237 M HN 0.537 nan 8.290 nan 0.000 0.476 238 C N -0.586 118.575 119.300 -0.232 0.000 3.170 238 C HA 0.555 5.015 4.460 -0.000 0.000 0.319 238 C C -0.722 174.179 174.990 -0.148 0.000 1.260 238 C CA -0.898 57.966 59.018 -0.256 0.000 1.374 238 C CB 1.646 29.385 27.740 -0.000 0.000 1.739 238 C HN 0.415 nan 8.230 nan 0.000 0.479 239 Y N 1.442 121.763 120.300 0.034 0.000 2.304 239 Y HA 0.191 4.741 4.550 -0.000 0.000 0.327 239 Y C 1.721 177.663 175.900 0.069 0.000 1.209 239 Y CA 0.411 58.550 58.100 0.065 0.000 1.299 239 Y CB 1.006 39.526 38.460 0.099 0.000 1.249 239 Y HN 0.741 nan 8.280 nan 0.000 0.519 240 S N 0.343 116.181 115.700 0.231 0.000 2.400 240 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 240 S C 1.836 176.519 174.600 0.138 0.000 1.025 240 S CA 1.604 59.888 58.200 0.139 0.000 0.993 240 S CB -0.377 62.874 63.200 0.084 0.000 0.808 240 S HN 0.776 nan 8.310 nan 0.000 0.478 241 S N -0.290 115.501 115.700 0.152 0.000 2.603 241 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 241 S C 0.620 175.292 174.600 0.118 0.000 0.967 241 S CA -0.379 57.879 58.200 0.096 0.000 0.920 241 S CB -0.853 62.369 63.200 0.036 0.000 0.773 241 S HN 0.381 nan 8.310 nan 0.000 0.529 242 C N 4.536 123.954 119.300 0.197 0.000 2.590 242 C HA 0.235 4.695 4.460 -0.000 0.000 0.411 242 C C 0.908 175.977 174.990 0.132 0.000 1.420 242 C CA -0.438 58.705 59.018 0.207 0.000 1.643 242 C CB -1.185 26.737 27.740 0.304 0.000 2.528 242 C HN 0.541 nan 8.230 nan 0.000 0.606 243 M N 3.230 122.889 119.600 0.098 0.000 2.245 243 M HA 0.238 4.718 4.480 -0.000 0.000 0.344 243 M C 1.417 177.759 176.300 0.069 0.000 1.170 243 M CA 0.821 56.157 55.300 0.061 0.000 1.135 243 M CB -0.593 32.029 32.600 0.036 0.000 1.574 243 M HN 1.080 nan 8.290 nan 0.000 0.452 244 G N 2.055 110.883 108.800 0.048 0.000 2.184 244 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 244 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 244 G C 0.463 175.405 174.900 0.070 0.000 0.975 244 G CA 0.500 45.629 45.100 0.049 0.000 0.642 244 G HN 1.058 nan 8.290 nan 0.000 0.536 245 G N -1.164 107.692 108.800 0.092 0.000 3.407 245 G HA2 0.556 4.515 3.960 -0.000 0.000 0.187 245 G HA3 0.556 4.515 3.960 -0.000 0.000 0.187 245 G C 1.287 176.271 174.900 0.140 0.000 1.262 245 G CA 0.349 45.525 45.100 0.127 0.000 0.808 245 G HN 0.218 nan 8.290 nan 0.000 0.687 246 M N 0.222 119.932 119.600 0.184 0.000 2.267 246 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 246 M C 1.157 177.508 176.300 0.086 0.000 1.063 246 M CA 1.169 56.614 55.300 0.241 0.000 1.090 246 M CB -0.328 32.405 32.600 0.222 0.000 1.392 246 M HN 0.526 nan 8.290 nan 0.000 0.422 247 N N 1.780 120.517 118.700 0.061 0.000 2.705 247 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 247 N C -0.408 175.094 175.510 -0.014 0.000 1.008 247 N CA 1.209 54.264 53.050 0.009 0.000 0.742 247 N CB -0.612 37.849 38.487 -0.043 0.000 0.906 247 N HN 0.557 nan 8.380 nan 0.000 0.541 248 R N -3.293 117.223 120.500 0.026 0.000 3.922 248 R HA -0.257 4.083 4.340 -0.000 0.000 0.447 248 R C -0.395 175.911 176.300 0.010 0.000 1.035 248 R CA 1.485 57.598 56.100 0.021 0.000 1.289 248 R CB -1.602 28.703 30.300 0.007 0.000 1.906 248 R HN 0.530 nan 8.270 nan 0.000 0.540 249 R N 2.484 122.979 120.500 -0.008 0.000 2.298 249 R HA 0.219 4.559 4.340 -0.000 0.000 0.310 249 R C -1.932 174.439 176.300 0.117 0.000 1.068 249 R CA -1.483 54.609 56.100 -0.012 0.000 0.957 249 R CB 0.503 30.652 30.300 -0.251 0.000 1.003 249 R HN -0.011 nan 8.270 nan 0.000 0.454 250 P HA 0.071 nan 4.420 nan 0.000 0.271 250 P C -0.484 176.872 177.300 0.093 0.000 1.218 250 P CA 0.024 63.160 63.100 0.059 0.000 0.780 250 P CB 0.726 32.438 31.700 0.022 0.000 0.901 251 I N -1.115 119.444 120.570 -0.019 0.000 2.957 251 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 251 I C -1.182 174.852 176.117 -0.139 0.000 1.063 251 I CA -1.534 59.706 61.300 -0.099 0.000 1.033 251 I CB 1.768 39.650 38.000 -0.196 0.000 1.230 251 I HN -0.013 nan 8.210 nan 0.000 0.447 252 L N 1.953 123.077 121.223 -0.165 0.000 2.362 252 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 252 L C -0.237 176.458 176.870 -0.291 0.000 1.002 252 L CA -0.087 54.628 54.840 -0.208 0.000 0.818 252 L CB 2.008 43.990 42.059 -0.129 0.000 1.298 252 L HN 0.715 nan 8.230 nan 0.000 0.420 253 T N 4.369 118.611 114.554 -0.520 0.000 2.771 253 T HA 0.649 4.999 4.350 -0.000 0.000 0.281 253 T C -0.044 174.381 174.700 -0.460 0.000 0.982 253 T CA -0.161 61.613 62.100 -0.545 0.000 0.978 253 T CB 0.617 68.969 68.868 -0.861 0.000 0.930 253 T HN 0.258 nan 8.240 nan 0.000 0.447 254 I N 4.386 124.823 120.570 -0.222 0.000 2.354 254 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 254 I C -0.479 175.635 176.117 -0.006 0.000 0.989 254 I CA -0.900 60.355 61.300 -0.076 0.000 1.188 254 I CB 1.283 39.262 38.000 -0.035 0.000 1.342 254 I HN 0.329 nan 8.210 nan 0.000 0.457 255 I N 4.979 125.620 120.570 0.118 0.000 2.362 255 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 255 I C 0.223 176.481 176.117 0.235 0.000 0.994 255 I CA -0.220 61.202 61.300 0.204 0.000 1.158 255 I CB 1.429 39.643 38.000 0.357 0.000 1.315 255 I HN 0.478 nan 8.210 nan 0.000 0.451 256 T N 6.993 121.614 114.554 0.111 0.000 2.829 256 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 256 T C -0.917 173.679 174.700 -0.174 0.000 0.999 256 T CA -0.498 61.611 62.100 0.014 0.000 0.983 256 T CB 1.178 70.054 68.868 0.014 0.000 0.968 256 T HN 0.360 nan 8.240 nan 0.000 0.446 257 L N 4.943 125.901 121.223 -0.443 0.000 2.275 257 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 257 L C -0.304 176.399 176.870 -0.278 0.000 1.046 257 L CA 0.217 54.700 54.840 -0.595 0.000 0.805 257 L CB 0.735 42.119 42.059 -1.124 0.000 1.193 257 L HN 0.740 nan 8.230 nan 0.000 0.426 258 E N 2.125 122.212 120.200 -0.188 0.000 2.336 258 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 258 E C -1.283 175.261 176.600 -0.093 0.000 0.906 258 E CA -0.932 55.408 56.400 -0.100 0.000 0.781 258 E CB 1.580 31.243 29.700 -0.062 0.000 1.261 258 E HN 0.685 nan 8.360 nan 0.000 0.436 259 D N -0.227 120.141 120.400 -0.053 0.000 2.447 259 D HA -0.022 4.618 4.640 -0.000 0.000 0.265 259 D C 0.979 177.257 176.300 -0.038 0.000 1.250 259 D CA -0.402 53.570 54.000 -0.047 0.000 1.046 259 D CB 0.355 41.146 40.800 -0.015 0.000 1.095 259 D HN 0.341 nan 8.370 nan 0.000 0.555 260 S N -1.231 114.451 115.700 -0.031 0.000 2.469 260 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 260 S C 1.515 176.104 174.600 -0.018 0.000 0.998 260 S CA 0.812 58.997 58.200 -0.024 0.000 0.957 260 S CB -0.547 62.641 63.200 -0.020 0.000 0.764 260 S HN 0.370 nan 8.310 nan 0.000 0.514 261 S N 0.208 115.899 115.700 -0.015 0.000 2.548 261 S HA 0.475 4.945 4.470 -0.000 0.000 0.215 261 S C 1.417 176.009 174.600 -0.013 0.000 0.976 261 S CA 0.322 58.515 58.200 -0.011 0.000 0.908 261 S CB 0.249 63.445 63.200 -0.007 0.000 0.781 261 S HN 1.029 nan 8.310 nan 0.000 0.519 262 G N 2.067 110.857 108.800 -0.016 0.000 2.159 262 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 262 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 262 G C -0.221 174.671 174.900 -0.012 0.000 0.986 262 G CA -0.548 44.542 45.100 -0.017 0.000 0.651 262 G HN 0.419 nan 8.290 nan 0.000 0.523 263 N N 0.250 118.946 118.700 -0.007 0.000 2.508 263 N HA 0.359 5.099 4.740 -0.000 0.000 0.264 263 N C 0.354 175.871 175.510 0.013 0.000 1.216 263 N CA -0.321 52.732 53.050 0.004 0.000 0.943 263 N CB 1.454 39.947 38.487 0.011 0.000 1.113 263 N HN 0.354 nan 8.380 nan 0.000 0.447 264 L N 2.313 123.554 121.223 0.030 0.000 2.462 264 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 264 L C 0.659 177.610 176.870 0.134 0.000 1.166 264 L CA 0.606 55.487 54.840 0.068 0.000 0.880 264 L CB 0.120 42.224 42.059 0.074 0.000 1.142 264 L HN 0.558 nan 8.230 nan 0.000 0.473 265 L N 4.427 125.711 121.223 0.101 0.000 2.685 265 L HA 0.522 4.862 4.340 -0.000 0.000 0.235 265 L C 0.814 177.697 176.870 0.022 0.000 1.070 265 L CA 0.274 55.177 54.840 0.105 0.000 0.888 265 L CB 0.320 42.390 42.059 0.018 0.000 1.203 265 L HN 0.793 nan 8.230 nan 0.000 0.499 266 G N 0.132 108.932 108.800 0.001 0.000 2.632 266 G HA2 0.562 4.522 3.960 -0.000 0.000 0.292 266 G HA3 0.562 4.522 3.960 -0.000 0.000 0.292 266 G C -1.933 173.068 174.900 0.169 0.000 1.465 266 G CA -0.479 44.622 45.100 0.001 0.000 0.824 266 G HN -0.093 nan 8.290 nan 0.000 0.509 267 R N 0.493 121.228 120.500 0.390 0.000 2.604 267 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 267 R C -2.381 174.145 176.300 0.376 0.000 1.052 267 R CA -0.611 55.713 56.100 0.374 0.000 0.902 267 R CB 2.512 32.975 30.300 0.272 0.000 1.233 267 R HN 0.600 nan 8.270 nan 0.000 0.455 268 D N 0.470 121.078 120.400 0.348 0.000 2.596 268 D HA 0.560 5.200 4.640 -0.000 0.000 0.262 268 D C -1.664 174.782 176.300 0.243 0.000 1.210 268 D CA 0.044 54.191 54.000 0.246 0.000 0.873 268 D CB 2.470 43.360 40.800 0.149 0.000 1.408 268 D HN 0.607 nan 8.370 nan 0.000 0.441 269 S N -0.417 115.437 115.700 0.258 0.000 2.611 269 S HA 0.846 5.316 4.470 -0.000 0.000 0.268 269 S C -1.429 173.381 174.600 0.350 0.000 1.156 269 S CA -0.937 57.384 58.200 0.200 0.000 0.817 269 S CB 1.382 64.620 63.200 0.063 0.000 1.122 269 S HN 0.569 nan 8.310 nan 0.000 0.466 270 F N -1.367 118.649 119.950 0.109 0.000 2.678 270 F HA 0.768 5.295 4.527 -0.000 0.000 0.308 270 F C -0.721 175.082 175.800 0.006 0.000 1.118 270 F CA -0.989 57.063 58.000 0.086 0.000 0.959 270 F CB 0.961 40.040 39.000 0.132 0.000 1.305 270 F HN 0.851 nan 8.300 nan 0.000 0.443 271 E N 1.287 121.531 120.200 0.073 0.000 2.373 271 E HA 0.660 5.009 4.350 -0.000 0.000 0.263 271 E C -1.533 175.008 176.600 -0.098 0.000 1.073 271 E CA -0.662 55.690 56.400 -0.081 0.000 0.894 271 E CB 1.556 31.201 29.700 -0.091 0.000 1.008 271 E HN 0.612 nan 8.360 nan 0.000 0.420 272 V N 2.916 122.699 119.914 -0.218 0.000 2.841 272 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 272 V C -0.963 174.931 176.094 -0.334 0.000 1.090 272 V CA -0.973 61.142 62.300 -0.308 0.000 0.930 272 V CB 1.704 33.251 31.823 -0.460 0.000 1.014 272 V HN 0.866 nan 8.190 nan 0.000 0.425 273 C N 5.173 124.238 119.300 -0.391 0.000 2.383 273 C HA 0.736 5.196 4.460 -0.000 0.000 0.330 273 C C -0.450 174.471 174.990 -0.115 0.000 1.168 273 C CA -0.268 58.608 59.018 -0.236 0.000 1.374 273 C CB 0.326 27.909 27.740 -0.262 0.000 2.014 273 C HN 0.713 nan 8.230 nan 0.000 0.439 274 V N 6.908 126.799 119.914 -0.039 0.000 2.385 274 V HA 0.543 4.663 4.120 -0.000 0.000 0.269 274 V C 0.639 176.884 176.094 0.252 0.000 1.043 274 V CA -0.051 62.282 62.300 0.055 0.000 0.906 274 V CB 0.086 31.918 31.823 0.014 0.000 0.995 274 V HN 1.095 nan 8.190 nan 0.000 0.467 275 C N 2.579 122.056 119.300 0.293 0.000 3.291 275 C HA 0.882 5.342 4.460 -0.000 0.000 0.316 275 C C 1.481 176.654 174.990 0.305 0.000 1.391 275 C CA -0.230 58.970 59.018 0.304 0.000 1.394 275 C CB 1.337 29.197 27.740 0.201 0.000 1.744 275 C HN 0.833 nan 8.230 nan 0.000 0.461 276 A N -0.508 122.403 122.820 0.152 0.000 1.930 276 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 276 A C 1.159 178.810 177.584 0.113 0.000 1.175 276 A CA 1.917 54.030 52.037 0.127 0.000 0.627 276 A CB -0.559 18.437 19.000 -0.007 0.000 0.815 276 A HN 1.418 nan 8.150 nan 0.000 0.443 277 C N -0.041 119.310 119.300 0.085 0.000 3.002 277 C HA 0.575 5.035 4.460 -0.000 0.000 0.248 277 C C -1.798 173.221 174.990 0.048 0.000 1.153 277 C CA -1.638 57.415 59.018 0.058 0.000 1.502 277 C CB 0.103 27.857 27.740 0.024 0.000 1.805 277 C HN 0.316 nan 8.230 nan 0.000 0.450 278 P HA -0.065 nan 4.420 nan 0.000 0.216 278 P C 1.626 178.864 177.300 -0.104 0.000 1.150 278 P CA 1.970 65.116 63.100 0.076 0.000 0.843 278 P CB 0.165 31.956 31.700 0.153 0.000 0.787 279 G N -0.245 108.518 108.800 -0.063 0.000 2.421 279 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 279 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 279 G C 1.665 176.474 174.900 -0.152 0.000 1.171 279 G CA 0.560 45.599 45.100 -0.102 0.000 0.775 279 G HN 0.219 nan 8.290 nan 0.000 0.543 280 R N 0.116 120.550 120.500 -0.109 0.000 2.073 280 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 280 R C 2.240 178.443 176.300 -0.162 0.000 1.120 280 R CA 1.314 57.349 56.100 -0.107 0.000 0.967 280 R CB -0.193 30.073 30.300 -0.057 0.000 0.862 280 R HN 0.219 nan 8.270 nan 0.000 0.436 281 D N 0.038 120.326 120.400 -0.186 0.000 2.144 281 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 281 D C 1.817 177.783 176.300 -0.557 0.000 0.978 281 D CA 0.991 54.862 54.000 -0.215 0.000 0.833 281 D CB -0.151 40.639 40.800 -0.018 0.000 0.961 281 D HN 0.153 nan 8.370 nan 0.000 0.470 282 R N 0.801 120.677 120.500 -1.040 0.000 2.073 282 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 282 R C 2.213 178.223 176.300 -0.484 0.000 1.134 282 R CA 1.042 56.387 56.100 -1.257 0.000 0.952 282 R CB 0.061 29.743 30.300 -1.030 0.000 0.850 282 R HN 0.045 nan 8.270 nan 0.000 0.433 283 R N -0.565 119.745 120.500 -0.318 0.000 2.081 283 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 283 R C 2.239 178.462 176.300 -0.129 0.000 1.131 283 R CA 2.106 58.102 56.100 -0.174 0.000 0.960 283 R CB -0.312 29.914 30.300 -0.124 0.000 0.856 283 R HN 0.304 nan 8.270 nan 0.000 0.436 284 T N 0.621 115.098 114.554 -0.128 0.000 2.708 284 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 284 T C 1.502 176.173 174.700 -0.048 0.000 1.037 284 T CA 1.285 63.343 62.100 -0.071 0.000 1.146 284 T CB -0.077 68.759 68.868 -0.052 0.000 0.865 284 T HN 0.372 nan 8.240 nan 0.000 0.435 285 E N 0.838 121.007 120.200 -0.052 0.000 2.106 285 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 285 E C 2.288 178.888 176.600 0.001 0.000 0.984 285 E CA 0.850 57.260 56.400 0.017 0.000 0.806 285 E CB -0.059 29.723 29.700 0.136 0.000 0.750 285 E HN 0.600 nan 8.360 nan 0.000 0.458 286 E N 0.554 120.730 120.200 -0.040 0.000 2.208 286 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 286 E C 1.893 178.476 176.600 -0.028 0.000 0.988 286 E CA 0.657 57.037 56.400 -0.034 0.000 0.828 286 E CB 0.098 29.762 29.700 -0.059 0.000 0.763 286 E HN 0.097 nan 8.360 nan 0.000 0.478 287 E N 1.606 121.786 120.200 -0.033 0.000 2.046 287 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 287 E C 1.582 178.174 176.600 -0.013 0.000 0.982 287 E CA 1.189 57.575 56.400 -0.025 0.000 0.800 287 E CB -0.144 29.539 29.700 -0.029 0.000 0.756 287 E HN 0.063 nan 8.360 nan 0.000 0.449 288 N N 0.151 118.846 118.700 -0.009 0.000 2.348 288 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 288 N C 1.532 177.043 175.510 0.002 0.000 1.019 288 N CA 0.863 53.913 53.050 -0.001 0.000 0.880 288 N CB -0.245 38.246 38.487 0.007 0.000 0.965 288 N HN 0.230 nan 8.380 nan 0.000 0.437 289 L N 0.346 121.570 121.223 0.001 0.000 2.162 289 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 289 L C 1.228 178.097 176.870 -0.002 0.000 1.086 289 L CA 0.848 55.690 54.840 0.002 0.000 0.778 289 L CB -0.120 41.940 42.059 0.002 0.000 0.928 289 L HN -0.003 nan 8.230 nan 0.000 0.446 290 R N 0.000 120.496 120.500 -0.006 0.000 2.786 290 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535