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 2qxc_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 0.000 174.601 174.600 0.002 0.000 1.055 96 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 96 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 97 V N 5.449 125.363 119.914 0.000 0.000 2.638 97 V HA 0.561 4.672 4.120 -0.014 0.000 0.306 97 V C -2.132 173.955 176.094 -0.011 0.000 1.052 97 V CA -1.615 60.685 62.300 0.001 0.000 0.885 97 V CB 1.627 33.458 31.823 0.014 0.000 0.999 97 V HN 0.849 nan 8.190 nan 0.000 0.424 98 P HA 0.107 nan 4.420 nan 0.000 0.266 98 P C -0.129 177.157 177.300 -0.023 0.000 1.193 98 P CA 0.247 63.330 63.100 -0.028 0.000 0.770 98 P CB 0.412 32.091 31.700 -0.035 0.000 0.836 99 S N 1.083 116.765 115.700 -0.030 0.000 2.564 99 S HA 0.082 4.543 4.470 -0.014 0.000 0.278 99 S C 0.517 175.109 174.600 -0.013 0.000 1.333 99 S CA -0.371 57.814 58.200 -0.024 0.000 1.048 99 S CB 0.069 63.240 63.200 -0.048 0.000 0.900 99 S HN 0.510 nan 8.310 nan 0.000 0.505 100 Q N 2.520 122.325 119.800 0.007 0.000 2.135 100 Q HA 0.348 4.680 4.340 -0.014 0.000 0.231 100 Q C -0.216 175.817 176.000 0.054 0.000 0.817 100 Q CA -0.502 55.315 55.803 0.023 0.000 1.073 100 Q CB 0.107 28.854 28.738 0.015 0.000 1.176 100 Q HN 0.504 nan 8.270 nan 0.000 0.478 101 K N 1.608 122.046 120.400 0.063 0.000 2.249 101 K HA 0.197 4.508 4.320 -0.014 0.000 0.280 101 K C -0.623 176.089 176.600 0.188 0.000 1.033 101 K CA -0.157 56.200 56.287 0.117 0.000 0.946 101 K CB 0.929 33.509 32.500 0.132 0.000 1.005 101 K HN -0.017 nan 8.250 nan 0.000 0.469 102 T N 3.614 118.280 114.554 0.187 0.000 2.888 102 T HA 0.053 4.394 4.350 -0.014 0.000 0.301 102 T C -1.046 173.850 174.700 0.326 0.000 1.001 102 T CA 0.509 62.731 62.100 0.203 0.000 1.147 102 T CB 0.006 68.944 68.868 0.116 0.000 0.931 102 T HN 0.355 nan 8.240 nan 0.000 0.541 103 Y N 1.659 122.019 120.300 0.100 0.000 2.332 103 Y HA 0.238 4.780 4.550 -0.014 0.000 0.325 103 Y C 0.933 176.935 175.900 0.170 0.000 1.054 103 Y CA -0.761 57.410 58.100 0.117 0.000 1.119 103 Y CB 1.760 40.296 38.460 0.127 0.000 1.168 103 Y HN 0.647 nan 8.280 nan 0.000 0.439 104 Q N 2.856 122.717 119.800 0.102 0.000 2.376 104 Q HA 0.244 4.576 4.340 -0.014 0.000 0.206 104 Q C 1.123 177.247 176.000 0.206 0.000 0.921 104 Q CA 0.494 56.388 55.803 0.152 0.000 0.911 104 Q CB 0.544 29.308 28.738 0.043 0.000 1.032 104 Q HN 0.991 nan 8.270 nan 0.000 0.510 105 G N 1.316 110.185 108.800 0.114 0.000 2.806 105 G HA2 -0.334 3.618 3.960 -0.014 0.000 0.236 105 G HA3 -0.334 3.618 3.960 -0.014 0.000 0.236 105 G C 0.512 175.421 174.900 0.015 0.000 1.387 105 G CA 0.167 45.338 45.100 0.118 0.000 0.884 105 G HN 0.393 nan 8.290 nan 0.000 0.560 106 S N -1.547 114.098 115.700 -0.091 0.000 2.607 106 S HA 0.099 4.561 4.470 -0.014 0.000 0.224 106 S C 1.408 175.794 174.600 -0.358 0.000 0.969 106 S CA 1.707 59.754 58.200 -0.255 0.000 0.927 106 S CB -0.025 62.954 63.200 -0.369 0.000 0.772 106 S HN 0.652 nan 8.310 nan 0.000 0.533 107 Y N 1.646 121.969 120.300 0.037 0.000 2.458 107 Y HA 0.434 4.976 4.550 -0.014 0.000 0.256 107 Y C 1.613 177.563 175.900 0.083 0.000 1.159 107 Y CA -0.694 57.427 58.100 0.036 0.000 1.261 107 Y CB -0.162 38.289 38.460 -0.014 0.000 1.119 107 Y HN 0.353 nan 8.280 nan 0.000 0.524 108 G N 1.329 110.244 108.800 0.192 0.000 2.351 108 G HA2 -0.333 3.619 3.960 -0.014 0.000 0.297 108 G HA3 -0.333 3.619 3.960 -0.014 0.000 0.297 108 G C -0.298 174.751 174.900 0.248 0.000 1.054 108 G CA -0.200 45.001 45.100 0.168 0.000 1.123 108 G HN 0.273 nan 8.290 nan 0.000 0.512 109 F N 2.058 122.078 119.950 0.116 0.000 2.445 109 F HA 0.699 5.218 4.527 -0.014 0.000 0.359 109 F C 0.680 176.549 175.800 0.114 0.000 1.101 109 F CA -1.016 57.054 58.000 0.116 0.000 1.177 109 F CB 0.475 39.538 39.000 0.106 0.000 1.110 109 F HN 0.345 nan 8.300 nan 0.000 0.522 110 R N 5.869 126.148 120.500 -0.368 0.000 2.808 110 R HA 0.620 4.952 4.340 -0.014 0.000 0.272 110 R C -1.510 174.558 176.300 -0.385 0.000 0.995 110 R CA -1.191 54.653 56.100 -0.427 0.000 0.917 110 R CB 2.251 32.458 30.300 -0.154 0.000 1.217 110 R HN 0.601 nan 8.270 nan 0.000 0.471 111 L N 0.453 121.465 121.223 -0.352 0.000 2.331 111 L HA 0.732 5.064 4.340 -0.014 0.000 0.275 111 L C 0.467 177.101 176.870 -0.394 0.000 1.022 111 L CA -0.733 53.919 54.840 -0.313 0.000 0.812 111 L CB 1.980 43.838 42.059 -0.335 0.000 1.257 111 L HN 0.765 nan 8.230 nan 0.000 0.435 112 G N 1.061 109.576 108.800 -0.474 0.000 2.574 112 G HA2 0.792 4.744 3.960 -0.014 0.000 0.299 112 G HA3 0.792 4.744 3.960 -0.014 0.000 0.299 112 G C -1.625 172.776 174.900 -0.832 0.000 1.298 112 G CA -0.336 44.489 45.100 -0.458 0.000 0.952 112 G HN 0.288 nan 8.290 nan 0.000 0.477 113 F N -0.772 119.021 119.950 -0.262 0.000 2.599 113 F HA 0.509 5.028 4.527 -0.013 0.000 0.311 113 F C 0.274 175.878 175.800 -0.326 0.000 1.076 113 F CA -0.936 56.885 58.000 -0.298 0.000 0.937 113 F CB 1.821 40.511 39.000 -0.516 0.000 1.282 113 F HN 0.212 nan 8.300 nan 0.000 0.460 114 L N 2.539 123.747 121.223 -0.026 0.000 2.467 114 L HA 0.161 4.492 4.340 -0.014 0.000 0.270 114 L C 0.005 176.772 176.870 -0.171 0.000 1.205 114 L CA -0.308 54.445 54.840 -0.144 0.000 0.828 114 L CB 0.199 42.268 42.059 0.017 0.000 1.101 114 L HN 0.525 nan 8.230 nan 0.000 0.479 115 H N 1.832 120.990 119.070 0.148 0.000 2.702 115 H HA 0.168 4.715 4.556 -0.014 0.000 0.252 115 H C 0.415 175.800 175.328 0.095 0.000 1.493 115 H CA -0.286 55.837 56.048 0.125 0.000 1.273 115 H CB 0.558 30.378 29.762 0.097 0.000 1.537 115 H HN 0.566 nan 8.280 nan 0.000 0.547 116 S N 1.036 116.830 115.700 0.155 0.000 2.528 116 S HA 0.175 4.636 4.470 -0.014 0.000 0.219 116 S C 1.458 176.107 174.600 0.082 0.000 0.985 116 S CA 0.263 58.529 58.200 0.110 0.000 0.914 116 S CB 0.425 63.685 63.200 0.100 0.000 0.776 116 S HN 0.981 nan 8.310 nan 0.000 0.526 117 G N 1.668 110.513 108.800 0.076 0.000 2.693 117 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.226 117 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.226 117 G C 0.235 175.136 174.900 0.002 0.000 1.354 117 G CA 0.052 45.172 45.100 0.033 0.000 0.873 117 G HN 0.726 nan 8.290 nan 0.000 0.562 118 T N -2.366 112.175 114.554 -0.021 0.000 3.252 118 T HA 0.735 5.076 4.350 -0.014 0.000 0.286 118 T C 0.889 175.571 174.700 -0.029 0.000 1.013 118 T CA 1.287 63.358 62.100 -0.047 0.000 0.914 118 T CB 0.319 69.131 68.868 -0.093 0.000 1.131 118 T HN 2.226 nan 8.240 nan 0.000 0.529 119 A N 2.402 125.218 122.820 -0.007 0.000 2.483 119 A HA 0.350 4.662 4.320 -0.014 0.000 0.238 119 A C 1.654 179.240 177.584 0.003 0.000 1.070 119 A CA -0.049 51.988 52.037 -0.000 0.000 0.770 119 A CB 0.287 19.293 19.000 0.010 0.000 1.008 119 A HN 0.704 nan 8.150 nan 0.000 0.497 120 K N 0.784 121.186 120.400 0.004 0.000 2.360 120 K HA -0.153 4.158 4.320 -0.014 0.000 0.201 120 K C 1.331 177.945 176.600 0.022 0.000 1.046 120 K CA 1.954 58.247 56.287 0.010 0.000 0.940 120 K CB -0.269 32.237 32.500 0.009 0.000 0.748 120 K HN 0.652 nan 8.250 nan 0.000 0.465 121 S N 0.947 116.661 115.700 0.024 0.000 2.527 121 S HA 0.014 4.476 4.470 -0.014 0.000 0.222 121 S C 0.984 175.608 174.600 0.040 0.000 0.985 121 S CA -0.100 58.119 58.200 0.031 0.000 0.921 121 S CB -0.657 62.559 63.200 0.027 0.000 0.772 121 S HN 0.297 nan 8.310 nan 0.000 0.529 122 V N 1.939 121.877 119.914 0.041 0.000 2.585 122 V HA 0.383 4.495 4.120 -0.014 0.000 0.296 122 V C 1.311 177.447 176.094 0.070 0.000 1.035 122 V CA 0.291 62.624 62.300 0.054 0.000 1.084 122 V CB 0.282 32.136 31.823 0.051 0.000 0.953 122 V HN 0.481 nan 8.190 nan 0.000 0.483 123 T N 0.394 114.995 114.554 0.080 0.000 3.051 123 T HA 0.169 4.510 4.350 -0.014 0.000 0.255 123 T C 0.585 175.357 174.700 0.120 0.000 1.085 123 T CA 0.637 62.794 62.100 0.095 0.000 1.109 123 T CB -0.019 68.899 68.868 0.084 0.000 0.921 123 T HN 1.011 nan 8.240 nan 0.000 0.488 124 C N 1.467 120.842 119.300 0.124 0.000 2.642 124 C HA 0.747 5.199 4.460 -0.014 0.000 0.344 124 C C -0.929 174.153 174.990 0.153 0.000 1.110 124 C CA -0.196 58.915 59.018 0.155 0.000 1.298 124 C CB 0.795 28.639 27.740 0.172 0.000 1.827 124 C HN 0.510 nan 8.230 nan 0.000 0.467 125 T N 4.311 118.973 114.554 0.180 0.000 2.993 125 T HA 0.547 4.889 4.350 -0.014 0.000 0.312 125 T C -1.816 173.025 174.700 0.234 0.000 1.115 125 T CA -0.194 62.006 62.100 0.167 0.000 1.027 125 T CB 1.146 70.063 68.868 0.082 0.000 1.116 125 T HN 0.748 nan 8.240 nan 0.000 0.464 126 Y N 3.381 123.698 120.300 0.028 0.000 2.342 126 Y HA 0.666 5.208 4.550 -0.015 0.000 0.334 126 Y C -0.017 175.882 175.900 -0.002 0.000 1.067 126 Y CA -0.734 57.322 58.100 -0.075 0.000 1.128 126 Y CB 1.718 39.959 38.460 -0.365 0.000 1.200 126 Y HN 0.537 nan 8.280 nan 0.000 0.464 127 S N 8.304 123.622 115.700 -0.637 0.000 2.461 127 S HA 0.344 4.806 4.470 -0.014 0.000 0.322 127 S C -1.854 172.207 174.600 -0.900 0.000 1.063 127 S CA -1.779 56.112 58.200 -0.515 0.000 1.120 127 S CB 0.770 63.895 63.200 -0.125 0.000 0.968 127 S HN 0.678 nan 8.310 nan 0.000 0.467 128 P HA -0.043 nan 4.420 nan 0.000 0.220 128 P C 1.242 178.436 177.300 -0.177 0.000 1.148 128 P CA 0.937 63.830 63.100 -0.346 0.000 0.803 128 P CB 0.071 31.758 31.700 -0.022 0.000 0.782 129 A N 0.063 122.791 122.820 -0.154 0.000 1.930 129 A HA -0.043 4.269 4.320 -0.014 0.000 0.217 129 A C 2.188 179.734 177.584 -0.064 0.000 1.175 129 A CA 1.150 53.139 52.037 -0.079 0.000 0.627 129 A CB -1.235 17.728 19.000 -0.063 0.000 0.815 129 A HN 0.192 nan 8.150 nan 0.000 0.443 130 L N -1.176 119.992 121.223 -0.091 0.000 2.693 130 L HA 0.152 4.483 4.340 -0.014 0.000 0.235 130 L C 0.643 177.481 176.870 -0.053 0.000 1.127 130 L CA 0.092 54.908 54.840 -0.040 0.000 0.914 130 L CB -0.207 41.864 42.059 0.020 0.000 1.193 130 L HN 0.458 nan 8.230 nan 0.000 0.502 131 N N 2.217 120.841 118.700 -0.127 0.000 2.699 131 N HA -0.268 4.464 4.740 -0.014 0.000 0.256 131 N C -0.208 175.347 175.510 0.076 0.000 0.993 131 N CA 0.866 53.925 53.050 0.016 0.000 0.759 131 N CB -0.650 37.932 38.487 0.158 0.000 0.906 131 N HN 0.471 nan 8.380 nan 0.000 0.541 132 K N 0.563 120.889 120.400 -0.124 0.000 2.427 132 K HA 0.395 4.707 4.320 -0.014 0.000 0.252 132 K C -0.656 175.916 176.600 -0.046 0.000 0.931 132 K CA -0.799 55.446 56.287 -0.069 0.000 0.793 132 K CB 0.957 33.357 32.500 -0.167 0.000 1.211 132 K HN 0.284 nan 8.250 nan 0.000 0.426 133 M N 5.082 124.676 119.600 -0.010 0.000 2.180 133 M HA 0.386 4.858 4.480 -0.014 0.000 0.350 133 M C -1.697 174.507 176.300 -0.161 0.000 1.125 133 M CA -0.557 54.771 55.300 0.047 0.000 1.031 133 M CB 0.456 33.131 32.600 0.124 0.000 1.623 133 M HN 0.506 nan 8.290 nan 0.000 0.451 134 F N 5.129 125.084 119.950 0.008 0.000 2.426 134 F HA 0.568 5.085 4.527 -0.017 0.000 0.348 134 F C 0.110 175.927 175.800 0.028 0.000 1.124 134 F CA -0.665 57.338 58.000 0.005 0.000 1.008 134 F CB 1.214 40.217 39.000 0.005 0.000 1.139 134 F HN 0.739 nan 8.300 nan 0.000 0.452 135 C N 1.120 120.509 119.300 0.148 0.000 3.173 135 C HA 0.678 5.130 4.460 -0.014 0.000 0.310 135 C C -0.798 174.267 174.990 0.126 0.000 1.306 135 C CA -1.106 57.994 59.018 0.136 0.000 1.426 135 C CB 1.256 29.070 27.740 0.122 0.000 1.800 135 C HN 0.838 nan 8.230 nan 0.000 0.470 136 Q N 0.775 120.656 119.800 0.134 0.000 2.312 136 Q HA 0.482 4.813 4.340 -0.014 0.000 0.236 136 Q C -0.342 175.685 176.000 0.044 0.000 0.965 136 Q CA -0.601 55.282 55.803 0.132 0.000 0.894 136 Q CB 1.188 30.008 28.738 0.138 0.000 1.225 136 Q HN 0.716 nan 8.270 nan 0.000 0.478 137 L N 1.396 122.567 121.223 -0.088 0.000 2.499 137 L HA 0.095 4.426 4.340 -0.014 0.000 0.273 137 L C 0.555 177.370 176.870 -0.090 0.000 1.195 137 L CA 1.523 56.198 54.840 -0.276 0.000 0.882 137 L CB 0.172 41.805 42.059 -0.709 0.000 1.133 137 L HN 0.905 nan 8.230 nan 0.000 0.483 138 A N 2.283 125.068 122.820 -0.059 0.000 3.420 138 A HA -0.232 4.079 4.320 -0.014 0.000 0.269 138 A C 0.883 178.491 177.584 0.039 0.000 1.122 138 A CA 1.491 53.524 52.037 -0.007 0.000 1.023 138 A CB -1.992 16.994 19.000 -0.024 0.000 1.099 138 A HN 0.634 nan 8.150 nan 0.000 0.860 139 K N 0.948 121.387 120.400 0.065 0.000 2.168 139 K HA 0.398 4.709 4.320 -0.014 0.000 0.258 139 K C 0.389 177.056 176.600 0.112 0.000 1.010 139 K CA 0.096 56.430 56.287 0.079 0.000 0.929 139 K CB 0.174 32.727 32.500 0.088 0.000 0.998 139 K HN 0.352 nan 8.250 nan 0.000 0.479 140 T N 1.494 116.094 114.554 0.076 0.000 2.831 140 T HA -0.000 4.341 4.350 -0.014 0.000 0.291 140 T C 0.012 174.823 174.700 0.184 0.000 0.981 140 T CA 0.222 62.373 62.100 0.084 0.000 1.174 140 T CB -0.236 68.603 68.868 -0.048 0.000 0.929 140 T HN 0.391 nan 8.240 nan 0.000 0.532 141 C N 7.921 127.390 119.300 0.281 0.000 2.409 141 C HA 0.360 4.811 4.460 -0.014 0.000 0.297 141 C C -2.297 172.911 174.990 0.363 0.000 1.083 141 C CA -1.754 57.476 59.018 0.354 0.000 1.515 141 C CB 0.094 28.139 27.740 0.508 0.000 1.869 141 C HN 0.641 nan 8.230 nan 0.000 0.413 142 P HA 0.221 nan 4.420 nan 0.000 0.271 142 P C -0.670 176.701 177.300 0.118 0.000 1.233 142 P CA 0.323 63.536 63.100 0.188 0.000 0.764 142 P CB 0.674 32.478 31.700 0.173 0.000 0.825 143 V N 5.267 125.197 119.914 0.027 0.000 2.483 143 V HA 0.242 4.353 4.120 -0.014 0.000 0.297 143 V C 0.004 175.990 176.094 -0.179 0.000 1.027 143 V CA -0.566 61.669 62.300 -0.109 0.000 0.855 143 V CB 1.599 33.552 31.823 0.216 0.000 0.995 143 V HN 0.438 nan 8.190 nan 0.000 0.424 144 Q N 4.938 124.558 119.800 -0.299 0.000 2.241 144 Q HA 0.650 4.982 4.340 -0.014 0.000 0.254 144 Q C -1.094 174.903 176.000 -0.005 0.000 0.917 144 Q CA -0.507 55.216 55.803 -0.134 0.000 0.919 144 Q CB 2.191 30.947 28.738 0.030 0.000 1.237 144 Q HN 0.597 nan 8.270 nan 0.000 0.434 145 L N 2.627 123.854 121.223 0.006 0.000 2.262 145 L HA 0.425 4.757 4.340 -0.014 0.000 0.288 145 L C -1.062 175.878 176.870 0.117 0.000 1.035 145 L CA -0.545 54.419 54.840 0.206 0.000 0.820 145 L CB 0.317 42.552 42.059 0.293 0.000 1.204 145 L HN 0.531 nan 8.230 nan 0.000 0.424 146 W N 4.056 125.401 121.300 0.075 0.000 2.529 146 W HA 0.641 5.292 4.660 -0.015 0.000 0.321 146 W C -0.412 176.186 176.519 0.130 0.000 1.047 146 W CA -0.675 56.707 57.345 0.062 0.000 1.216 146 W CB 1.966 31.416 29.460 -0.017 0.000 1.357 146 W HN 0.188 nan 8.180 nan 0.000 0.489 147 V N -0.505 119.607 119.914 0.329 0.000 3.049 147 V HA 0.489 4.601 4.120 -0.014 0.000 0.309 147 V C 0.081 176.310 176.094 0.225 0.000 1.148 147 V CA -0.873 61.594 62.300 0.279 0.000 0.990 147 V CB 2.410 34.367 31.823 0.224 0.000 1.039 147 V HN 0.549 nan 8.190 nan 0.000 0.430 148 D N 1.853 122.372 120.400 0.199 0.000 2.137 148 D HA 0.036 4.668 4.640 -0.014 0.000 0.202 148 D C 1.016 177.403 176.300 0.145 0.000 0.970 148 D CA 1.886 55.979 54.000 0.154 0.000 0.837 148 D CB 0.307 41.177 40.800 0.116 0.000 0.981 148 D HN 0.869 nan 8.370 nan 0.000 0.475 149 S N -0.516 115.296 115.700 0.186 0.000 2.536 149 S HA 0.415 4.877 4.470 -0.014 0.000 0.287 149 S C -0.321 174.411 174.600 0.220 0.000 1.101 149 S CA -0.866 57.452 58.200 0.197 0.000 0.950 149 S CB 2.143 65.465 63.200 0.202 0.000 1.056 149 S HN -0.163 nan 8.310 nan 0.000 0.481 150 T N 4.746 119.379 114.554 0.132 0.000 2.817 150 T HA 0.293 4.634 4.350 -0.014 0.000 0.295 150 T C -2.292 172.327 174.700 -0.135 0.000 0.958 150 T CA -0.208 61.919 62.100 0.045 0.000 1.157 150 T CB -0.174 68.740 68.868 0.076 0.000 0.898 150 T HN 0.472 nan 8.240 nan 0.000 0.536 151 P HA 0.184 nan 4.420 nan 0.000 0.269 151 P C -2.153 174.916 177.300 -0.386 0.000 1.215 151 P CA -1.238 61.264 63.100 -0.997 0.000 0.780 151 P CB -0.140 30.849 31.700 -1.184 0.000 0.898 152 P HA 0.132 nan 4.420 nan 0.000 0.272 152 P C -2.443 174.819 177.300 -0.064 0.000 1.230 152 P CA -1.380 61.668 63.100 -0.087 0.000 0.788 152 P CB -0.709 30.975 31.700 -0.026 0.000 0.949 153 P HA -0.041 nan 4.420 nan 0.000 0.267 153 P C 0.926 178.216 177.300 -0.018 0.000 1.201 153 P CA 1.041 64.137 63.100 -0.007 0.000 0.775 153 P CB -0.075 31.621 31.700 -0.007 0.000 0.854 154 G N 0.851 109.644 108.800 -0.012 0.000 2.217 154 G HA2 -0.211 3.740 3.960 -0.014 0.000 0.246 154 G HA3 -0.211 3.740 3.960 -0.014 0.000 0.246 154 G C 0.375 175.257 174.900 -0.030 0.000 0.990 154 G CA 0.228 45.315 45.100 -0.021 0.000 0.627 154 G HN 0.699 nan 8.290 nan 0.000 0.522 155 T N 1.479 116.009 114.554 -0.041 0.000 2.940 155 T HA 0.510 4.851 4.350 -0.014 0.000 0.309 155 T C 0.670 175.353 174.700 -0.028 0.000 1.056 155 T CA 0.486 62.533 62.100 -0.088 0.000 1.137 155 T CB 0.776 69.508 68.868 -0.226 0.000 0.976 155 T HN 0.507 nan 8.240 nan 0.000 0.547 156 R N 0.969 121.431 120.500 -0.064 0.000 2.854 156 R HA 0.753 5.084 4.340 -0.014 0.000 0.271 156 R C -1.335 174.929 176.300 -0.060 0.000 0.994 156 R CA -0.785 55.294 56.100 -0.036 0.000 0.945 156 R CB 2.094 32.368 30.300 -0.043 0.000 1.194 156 R HN 0.396 nan 8.270 nan 0.000 0.476 157 V N 2.083 121.984 119.914 -0.022 0.000 2.487 157 V HA 0.521 4.632 4.120 -0.014 0.000 0.298 157 V C -0.905 175.199 176.094 0.018 0.000 1.028 157 V CA -0.570 61.721 62.300 -0.015 0.000 0.860 157 V CB 1.605 33.458 31.823 0.050 0.000 0.991 157 V HN 0.632 nan 8.190 nan 0.000 0.427 158 R N 4.779 125.288 120.500 0.016 0.000 2.711 158 R HA 0.885 5.216 4.340 -0.014 0.000 0.284 158 R C -0.874 175.454 176.300 0.047 0.000 0.968 158 R CA -0.284 55.831 56.100 0.024 0.000 0.924 158 R CB 1.997 32.291 30.300 -0.009 0.000 1.162 158 R HN 0.783 nan 8.270 nan 0.000 0.465 159 A N 4.400 127.235 122.820 0.026 0.000 2.365 159 A HA 0.700 5.012 4.320 -0.014 0.000 0.318 159 A C -1.096 176.443 177.584 -0.076 0.000 1.091 159 A CA -0.801 51.201 52.037 -0.059 0.000 0.763 159 A CB 1.660 20.544 19.000 -0.193 0.000 1.248 159 A HN 0.809 nan 8.150 nan 0.000 0.442 160 M N 2.091 121.624 119.600 -0.111 0.000 2.365 160 M HA 0.640 5.112 4.480 -0.014 0.000 0.288 160 M C -1.460 174.752 176.300 -0.147 0.000 1.152 160 M CA -0.399 54.837 55.300 -0.106 0.000 0.948 160 M CB 1.927 34.483 32.600 -0.072 0.000 1.729 160 M HN 1.057 nan 8.290 nan 0.000 0.487 161 A N 5.261 127.984 122.820 -0.162 0.000 2.324 161 A HA 0.914 5.225 4.320 -0.014 0.000 0.330 161 A C -0.939 176.500 177.584 -0.242 0.000 1.165 161 A CA -0.732 51.186 52.037 -0.198 0.000 0.813 161 A CB 0.677 19.567 19.000 -0.182 0.000 1.197 161 A HN 0.924 nan 8.150 nan 0.000 0.484 162 I N -1.812 118.608 120.570 -0.250 0.000 2.894 162 I HA 0.535 4.697 4.170 -0.014 0.000 0.302 162 I C -1.255 174.708 176.117 -0.258 0.000 1.188 162 I CA -1.106 60.046 61.300 -0.247 0.000 1.014 162 I CB 1.673 39.607 38.000 -0.110 0.000 1.242 162 I HN 0.611 nan 8.210 nan 0.000 0.430 163 Y N 2.518 122.801 120.300 -0.028 0.000 2.425 163 Y HA 0.124 4.665 4.550 -0.015 0.000 0.331 163 Y C 1.573 177.473 175.900 0.001 0.000 1.157 163 Y CA 0.072 58.162 58.100 -0.016 0.000 1.372 163 Y CB 1.080 39.548 38.460 0.014 0.000 1.253 163 Y HN 0.637 nan 8.280 nan 0.000 0.536 164 K N 1.916 122.414 120.400 0.163 0.000 2.155 164 K HA -0.089 4.223 4.320 -0.014 0.000 0.203 164 K C -0.134 176.529 176.600 0.105 0.000 1.052 164 K CA 0.743 57.084 56.287 0.089 0.000 0.948 164 K CB 0.160 32.691 32.500 0.052 0.000 0.728 164 K HN 0.716 nan 8.250 nan 0.000 0.448 165 Q N 1.021 120.913 119.800 0.153 0.000 2.286 165 Q HA 0.014 4.345 4.340 -0.014 0.000 0.267 165 Q C 0.669 176.733 176.000 0.108 0.000 1.028 165 Q CA -0.366 55.517 55.803 0.133 0.000 0.901 165 Q CB 1.591 30.453 28.738 0.206 0.000 1.183 165 Q HN 0.107 nan 8.270 nan 0.000 0.392 166 S N 2.740 118.468 115.700 0.046 0.000 2.372 166 S HA -0.236 4.226 4.470 -0.014 0.000 0.227 166 S C 1.720 176.308 174.600 -0.021 0.000 1.044 166 S CA 1.924 60.135 58.200 0.019 0.000 1.050 166 S CB 0.029 63.229 63.200 0.001 0.000 0.901 166 S HN 0.760 nan 8.310 nan 0.000 0.447 167 Q N -0.637 119.099 119.800 -0.106 0.000 2.439 167 Q HA -0.126 4.205 4.340 -0.014 0.000 0.211 167 Q C 0.673 176.475 176.000 -0.330 0.000 0.978 167 Q CA 1.616 57.272 55.803 -0.245 0.000 0.897 167 Q CB -0.491 28.019 28.738 -0.380 0.000 0.956 167 Q HN 0.764 nan 8.270 nan 0.000 0.483 168 H N -0.951 118.108 119.070 -0.018 0.000 3.241 168 H HA 0.308 4.856 4.556 -0.014 0.000 0.260 168 H C 1.634 177.026 175.328 0.107 0.000 1.084 168 H CA -0.129 55.899 56.048 -0.033 0.000 1.203 168 H CB 0.428 30.067 29.762 -0.205 0.000 1.524 168 H HN 0.048 nan 8.280 nan 0.000 0.521 169 M N 0.574 120.302 119.600 0.213 0.000 2.337 169 M HA -0.153 4.319 4.480 -0.014 0.000 0.261 169 M C 1.955 178.340 176.300 0.142 0.000 1.067 169 M CA 1.935 57.342 55.300 0.178 0.000 1.074 169 M CB -0.346 32.313 32.600 0.099 0.000 1.395 169 M HN 0.356 nan 8.290 nan 0.000 0.431 170 T N -2.730 111.898 114.554 0.124 0.000 3.088 170 T HA 0.019 4.360 4.350 -0.014 0.000 0.259 170 T C 0.545 175.319 174.700 0.124 0.000 1.122 170 T CA 0.047 62.206 62.100 0.098 0.000 1.095 170 T CB -0.119 68.791 68.868 0.070 0.000 0.930 170 T HN 0.411 nan 8.240 nan 0.000 0.508 171 E N 1.375 121.686 120.200 0.185 0.000 2.259 171 E HA 0.373 4.714 4.350 -0.014 0.000 0.281 171 E C -0.767 175.944 176.600 0.186 0.000 1.027 171 E CA -0.617 55.901 56.400 0.197 0.000 0.838 171 E CB 1.175 31.012 29.700 0.228 0.000 1.066 171 E HN 0.088 nan 8.360 nan 0.000 0.401 172 V N 4.935 124.902 119.914 0.088 0.000 2.585 172 V HA -0.020 4.092 4.120 -0.014 0.000 0.296 172 V C 0.150 176.185 176.094 -0.098 0.000 1.035 172 V CA -0.205 62.072 62.300 -0.038 0.000 1.084 172 V CB 1.206 32.985 31.823 -0.073 0.000 0.953 172 V HN 0.485 nan 8.190 nan 0.000 0.483 173 V N 7.879 127.630 119.914 -0.271 0.000 2.455 173 V HA 0.435 4.547 4.120 -0.014 0.000 0.273 173 V C 0.394 176.310 176.094 -0.298 0.000 1.045 173 V CA -0.051 62.031 62.300 -0.363 0.000 0.976 173 V CB 0.442 31.928 31.823 -0.563 0.000 0.993 173 V HN 1.070 nan 8.190 nan 0.000 0.475 174 R N 3.880 124.292 120.500 -0.146 0.000 2.781 174 R HA 0.706 5.038 4.340 -0.014 0.000 0.269 174 R C -0.816 175.504 176.300 0.033 0.000 1.025 174 R CA -1.242 54.812 56.100 -0.077 0.000 0.914 174 R CB 1.593 31.855 30.300 -0.063 0.000 1.236 174 R HN 0.415 nan 8.270 nan 0.000 0.465 175 R N 0.265 120.813 120.500 0.079 0.000 2.641 175 R HA 0.215 4.547 4.340 -0.014 0.000 0.269 175 R C 0.307 176.681 176.300 0.124 0.000 1.074 175 R CA -0.270 55.894 56.100 0.107 0.000 1.133 175 R CB 0.249 30.616 30.300 0.112 0.000 1.029 175 R HN 0.796 nan 8.270 nan 0.000 0.488 176 C N 0.792 120.191 119.300 0.164 0.000 2.649 176 C HA 0.248 4.700 4.460 -0.014 0.000 0.377 176 C C -1.199 173.869 174.990 0.131 0.000 1.321 176 C CA -1.638 57.469 59.018 0.149 0.000 2.368 176 C CB 0.607 28.459 27.740 0.186 0.000 2.597 176 C HN 0.611 nan 8.230 nan 0.000 0.678 177 P HA -0.188 nan 4.420 nan 0.000 0.216 177 P C 1.475 178.824 177.300 0.082 0.000 1.150 177 P CA 2.226 65.374 63.100 0.081 0.000 0.843 177 P CB -0.294 31.447 31.700 0.067 0.000 0.787 178 H N -0.706 118.362 119.070 -0.004 0.000 2.267 178 H HA -0.187 4.366 4.556 -0.006 0.000 0.297 178 H C 1.898 177.181 175.328 -0.075 0.000 1.080 178 H CA 2.123 58.127 56.048 -0.073 0.000 1.278 178 H CB -1.040 28.625 29.762 -0.161 0.000 1.365 178 H HN 0.240 nan 8.280 nan 0.000 0.489 179 H N -0.520 118.408 119.070 -0.237 0.000 2.389 179 H HA -0.032 4.515 4.556 -0.014 0.000 0.299 179 H C 2.351 177.598 175.328 -0.136 0.000 1.081 179 H CA 1.038 56.926 56.048 -0.267 0.000 1.345 179 H CB 0.089 29.797 29.762 -0.091 0.000 1.393 179 H HN 0.545 nan 8.280 nan 0.000 0.520 180 E N 1.134 121.370 120.200 0.060 0.000 2.130 180 E HA -0.224 4.118 4.350 -0.014 0.000 0.196 180 E C 1.830 178.429 176.600 -0.001 0.000 0.998 180 E CA 1.089 57.513 56.400 0.040 0.000 0.806 180 E CB 0.115 29.850 29.700 0.057 0.000 0.738 180 E HN 0.457 nan 8.360 nan 0.000 0.459 181 R N -0.497 119.987 120.500 -0.026 0.000 2.210 181 R HA 0.104 4.435 4.340 -0.014 0.000 0.203 181 R C 1.062 177.329 176.300 -0.055 0.000 1.010 181 R CA -0.092 55.991 56.100 -0.030 0.000 1.008 181 R CB 0.010 30.306 30.300 -0.008 0.000 0.923 181 R HN 0.153 nan 8.270 nan 0.000 0.469 182 C N 1.288 120.517 119.300 -0.118 0.000 2.796 182 C HA -0.007 4.445 4.460 -0.014 0.000 0.394 182 C C 1.064 176.028 174.990 -0.043 0.000 1.276 182 C CA -0.033 58.921 59.018 -0.106 0.000 2.038 182 C CB 0.488 28.134 27.740 -0.155 0.000 2.709 182 C HN 0.375 nan 8.230 nan 0.000 0.709 183 S N 1.093 116.779 115.700 -0.024 0.000 3.315 183 S HA 0.243 4.705 4.470 -0.014 0.000 0.195 183 S C -0.124 174.471 174.600 -0.008 0.000 1.394 183 S CA -0.460 57.731 58.200 -0.014 0.000 0.983 183 S CB -0.300 62.896 63.200 -0.007 0.000 1.370 183 S HN 0.873 nan 8.310 nan 0.000 0.491 184 D N -0.609 119.784 120.400 -0.012 0.000 2.513 184 D HA 0.114 4.746 4.640 -0.014 0.000 0.222 184 D C 0.469 176.755 176.300 -0.023 0.000 1.210 184 D CA -0.373 53.622 54.000 -0.008 0.000 0.825 184 D CB 0.106 40.908 40.800 0.003 0.000 1.037 184 D HN 0.322 nan 8.370 nan 0.000 0.506 185 S N 1.005 116.684 115.700 -0.034 0.000 2.563 185 S HA 0.063 4.524 4.470 -0.014 0.000 0.284 185 S C 0.720 175.294 174.600 -0.044 0.000 1.331 185 S CA -0.011 58.157 58.200 -0.053 0.000 1.047 185 S CB 0.621 63.785 63.200 -0.060 0.000 0.859 185 S HN 0.329 nan 8.310 nan 0.000 0.514 186 D N 1.794 122.160 120.400 -0.055 0.000 2.395 186 D HA 0.230 4.862 4.640 -0.014 0.000 0.213 186 D C 1.286 177.562 176.300 -0.039 0.000 1.110 186 D CA 0.522 54.500 54.000 -0.036 0.000 0.835 186 D CB -0.493 40.294 40.800 -0.021 0.000 0.965 186 D HN 0.890 nan 8.370 nan 0.000 0.505 187 G N 0.459 109.224 108.800 -0.059 0.000 2.267 187 G HA2 -0.349 3.602 3.960 -0.014 0.000 0.257 187 G HA3 -0.349 3.602 3.960 -0.014 0.000 0.257 187 G C 0.873 175.733 174.900 -0.067 0.000 0.998 187 G CA 0.633 45.700 45.100 -0.055 0.000 0.620 187 G HN 0.414 nan 8.290 nan 0.000 0.529 188 L N 0.286 121.463 121.223 -0.077 0.000 2.356 188 L HA 0.599 4.931 4.340 -0.014 0.000 0.193 188 L C 2.041 178.735 176.870 -0.293 0.000 1.087 188 L CA 0.593 55.394 54.840 -0.066 0.000 0.817 188 L CB -0.568 41.537 42.059 0.077 0.000 1.035 188 L HN 0.392 nan 8.230 nan 0.000 0.482 189 A N 0.964 123.450 122.820 -0.556 0.000 2.477 189 A HA 0.358 4.669 4.320 -0.014 0.000 0.246 189 A C -2.240 174.915 177.584 -0.714 0.000 1.078 189 A CA -0.900 50.399 52.037 -1.230 0.000 0.770 189 A CB -0.601 17.811 19.000 -0.981 0.000 1.011 189 A HN 0.001 nan 8.150 nan 0.000 0.494 190 P HA 0.098 nan 4.420 nan 0.000 0.270 190 P C -1.731 175.397 177.300 -0.287 0.000 1.223 190 P CA -0.965 61.838 63.100 -0.494 0.000 0.785 190 P CB 0.215 31.495 31.700 -0.699 0.000 0.923 191 P HA -0.098 nan 4.420 nan 0.000 0.222 191 P C 0.814 178.126 177.300 0.021 0.000 1.153 191 P CA 1.540 64.603 63.100 -0.061 0.000 0.798 191 P CB 0.217 31.890 31.700 -0.044 0.000 0.796 192 Q N -1.420 118.428 119.800 0.080 0.000 2.432 192 Q HA 0.008 4.339 4.340 -0.014 0.000 0.205 192 Q C 0.649 176.841 176.000 0.321 0.000 0.945 192 Q CA 0.135 56.058 55.803 0.200 0.000 0.924 192 Q CB -0.260 28.640 28.738 0.271 0.000 1.016 192 Q HN 0.565 nan 8.270 nan 0.000 0.503 193 H N 0.639 119.751 119.070 0.070 0.000 2.767 193 H HA -0.018 4.529 4.556 -0.015 0.000 0.316 193 H C 0.846 176.213 175.328 0.065 0.000 1.059 193 H CA -0.540 55.587 56.048 0.131 0.000 1.461 193 H CB 1.473 31.258 29.762 0.038 0.000 1.475 193 H HN 0.109 nan 8.280 nan 0.000 0.531 194 L N 5.132 126.421 121.223 0.110 0.000 2.044 194 L HA 0.051 4.382 4.340 -0.014 0.000 0.205 194 L C 0.522 177.388 176.870 -0.007 0.000 1.075 194 L CA 1.564 56.427 54.840 0.039 0.000 0.747 194 L CB 0.145 42.209 42.059 0.008 0.000 0.903 194 L HN 0.481 nan 8.230 nan 0.000 0.435 195 I N 0.954 121.506 120.570 -0.029 0.000 2.331 195 I HA 0.281 4.443 4.170 -0.014 0.000 0.292 195 I C 0.046 176.240 176.117 0.128 0.000 0.998 195 I CA -0.268 60.953 61.300 -0.133 0.000 1.267 195 I CB 0.883 38.736 38.000 -0.247 0.000 1.386 195 I HN 0.146 nan 8.210 nan 0.000 0.476 196 R N 4.239 124.806 120.500 0.113 0.000 2.892 196 R HA 0.803 5.134 4.340 -0.014 0.000 0.265 196 R C -1.371 175.067 176.300 0.230 0.000 1.025 196 R CA -0.992 55.272 56.100 0.273 0.000 0.982 196 R CB 2.726 33.124 30.300 0.163 0.000 1.185 196 R HN 0.297 nan 8.270 nan 0.000 0.484 197 V N 1.639 121.672 119.914 0.197 0.000 2.540 197 V HA 0.233 4.345 4.120 -0.014 0.000 0.302 197 V C -0.326 175.796 176.094 0.047 0.000 1.035 197 V CA -0.696 61.624 62.300 0.034 0.000 0.873 197 V CB 1.632 33.406 31.823 -0.083 0.000 0.992 197 V HN 0.815 nan 8.190 nan 0.000 0.428 198 E N 3.144 123.360 120.200 0.026 0.000 2.202 198 E HA 0.645 4.986 4.350 -0.014 0.000 0.272 198 E C 0.573 177.189 176.600 0.026 0.000 0.951 198 E CA -0.197 56.223 56.400 0.034 0.000 0.813 198 E CB 1.774 31.491 29.700 0.029 0.000 1.151 198 E HN 1.050 nan 8.360 nan 0.000 0.398 199 G N 2.522 111.331 108.800 0.015 0.000 2.246 199 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.273 199 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.273 199 G C -0.458 174.438 174.900 -0.007 0.000 1.055 199 G CA 0.326 45.432 45.100 0.010 0.000 0.851 199 G HN 0.628 nan 8.290 nan 0.000 0.500 200 N N -0.596 118.095 118.700 -0.016 0.000 2.629 200 N HA 0.284 5.016 4.740 -0.014 0.000 0.277 200 N C 0.898 176.394 175.510 -0.024 0.000 1.188 200 N CA -0.711 52.317 53.050 -0.037 0.000 0.835 200 N CB 0.923 39.368 38.487 -0.069 0.000 1.420 200 N HN -0.051 nan 8.380 nan 0.000 0.542 201 L N 2.445 123.655 121.223 -0.021 0.000 2.633 201 L HA 0.127 4.458 4.340 -0.014 0.000 0.235 201 L C 1.753 178.613 176.870 -0.017 0.000 1.163 201 L CA 0.996 55.829 54.840 -0.011 0.000 0.859 201 L CB -0.093 41.959 42.059 -0.013 0.000 0.973 201 L HN 0.359 nan 8.230 nan 0.000 0.451 202 R N -1.540 118.939 120.500 -0.035 0.000 2.427 202 R HA 0.193 4.524 4.340 -0.014 0.000 0.262 202 R C 0.126 176.390 176.300 -0.060 0.000 0.943 202 R CA -0.230 55.844 56.100 -0.043 0.000 1.081 202 R CB 0.485 30.754 30.300 -0.051 0.000 1.166 202 R HN 0.042 nan 8.270 nan 0.000 0.534 203 V N 1.628 121.504 119.914 -0.063 0.000 2.655 203 V HA 0.023 4.135 4.120 -0.014 0.000 0.300 203 V C -0.082 175.919 176.094 -0.156 0.000 1.044 203 V CA 0.285 62.503 62.300 -0.136 0.000 1.095 203 V CB 1.149 32.901 31.823 -0.118 0.000 0.952 203 V HN 0.239 nan 8.190 nan 0.000 0.485 204 E N 5.172 125.212 120.200 -0.268 0.000 2.222 204 E HA 0.434 4.775 4.350 -0.014 0.000 0.267 204 E C -1.910 174.472 176.600 -0.364 0.000 0.884 204 E CA -0.670 55.618 56.400 -0.187 0.000 0.764 204 E CB 1.617 31.258 29.700 -0.098 0.000 1.169 204 E HN 0.723 nan 8.360 nan 0.000 0.413 205 Y N 2.613 122.902 120.300 -0.018 0.000 2.409 205 Y HA 0.494 5.035 4.550 -0.014 0.000 0.339 205 Y C -0.382 175.527 175.900 0.015 0.000 1.033 205 Y CA -0.880 57.215 58.100 -0.007 0.000 1.094 205 Y CB 1.678 40.038 38.460 -0.166 0.000 1.210 205 Y HN 0.426 nan 8.280 nan 0.000 0.456 206 L N 2.822 124.194 121.223 0.248 0.000 2.408 206 L HA 0.598 4.929 4.340 -0.014 0.000 0.268 206 L C -1.614 175.389 176.870 0.221 0.000 0.986 206 L CA -0.493 54.449 54.840 0.170 0.000 0.820 206 L CB 1.868 43.984 42.059 0.095 0.000 1.303 206 L HN 0.517 nan 8.230 nan 0.000 0.411 207 D N 3.164 123.651 120.400 0.144 0.000 2.461 207 D HA 0.201 4.833 4.640 -0.014 0.000 0.240 207 D C -0.903 175.474 176.300 0.129 0.000 1.094 207 D CA -0.065 54.023 54.000 0.145 0.000 0.868 207 D CB 1.025 41.884 40.800 0.098 0.000 1.062 207 D HN 0.491 nan 8.370 nan 0.000 0.530 208 D N 1.653 122.125 120.400 0.120 0.000 2.472 208 D HA -0.053 4.578 4.640 -0.014 0.000 0.248 208 D C 1.328 177.630 176.300 0.002 0.000 1.174 208 D CA 0.094 54.115 54.000 0.035 0.000 0.883 208 D CB 0.874 41.668 40.800 -0.010 0.000 1.149 208 D HN 0.445 nan 8.370 nan 0.000 0.488 209 R N 2.915 123.405 120.500 -0.017 0.000 2.328 209 R HA -0.047 4.284 4.340 -0.014 0.000 0.207 209 R C 0.553 176.724 176.300 -0.215 0.000 1.056 209 R CA 0.483 56.571 56.100 -0.021 0.000 1.016 209 R CB 0.075 30.383 30.300 0.013 0.000 0.872 209 R HN 0.309 nan 8.270 nan 0.000 0.471 210 N N 0.496 118.988 118.700 -0.346 0.000 2.606 210 N HA -0.059 4.673 4.740 -0.014 0.000 0.208 210 N C 1.615 176.634 175.510 -0.819 0.000 1.046 210 N CA 1.685 54.440 53.050 -0.491 0.000 0.891 210 N CB 0.183 38.525 38.487 -0.243 0.000 1.344 210 N HN 0.333 nan 8.380 nan 0.000 0.437 211 T N -2.053 112.182 114.554 -0.533 0.000 3.057 211 T HA 0.123 4.464 4.350 -0.014 0.000 0.254 211 T C 0.423 174.965 174.700 -0.264 0.000 1.094 211 T CA 0.140 62.013 62.100 -0.378 0.000 1.088 211 T CB -0.191 68.595 68.868 -0.136 0.000 0.934 211 T HN 0.099 nan 8.240 nan 0.000 0.497 212 F N -0.882 119.102 119.950 0.056 0.000 2.748 212 F HA -0.130 4.389 4.527 -0.014 0.000 0.370 212 F C 0.608 176.489 175.800 0.135 0.000 0.620 212 F CA -0.394 57.663 58.000 0.096 0.000 1.233 212 F CB -2.212 36.834 39.000 0.076 0.000 1.708 212 F HN 0.192 nan 8.300 nan 0.000 0.298 213 R N 1.081 121.686 120.500 0.176 0.000 2.679 213 R HA 0.317 4.649 4.340 -0.014 0.000 0.268 213 R C 0.180 176.615 176.300 0.226 0.000 1.044 213 R CA 0.436 56.594 56.100 0.097 0.000 1.105 213 R CB 0.136 30.448 30.300 0.019 0.000 0.989 213 R HN 0.391 nan 8.270 nan 0.000 0.447 214 H N -0.146 118.855 119.070 -0.115 0.000 2.533 214 H HA 0.575 5.122 4.556 -0.014 0.000 0.343 214 H C -0.271 174.952 175.328 -0.175 0.000 1.160 214 H CA -0.760 55.128 56.048 -0.267 0.000 1.218 214 H CB 1.825 31.121 29.762 -0.777 0.000 1.566 214 H HN 0.705 nan 8.280 nan 0.000 0.522 215 S N 1.141 116.889 115.700 0.080 0.000 2.567 215 S HA 0.400 4.862 4.470 -0.014 0.000 0.270 215 S C -1.608 173.074 174.600 0.137 0.000 1.152 215 S CA -0.912 57.331 58.200 0.072 0.000 0.835 215 S CB 1.791 65.010 63.200 0.032 0.000 1.115 215 S HN 0.431 nan 8.310 nan 0.000 0.459 216 V N 1.553 121.492 119.914 0.042 0.000 2.588 216 V HA 0.911 5.023 4.120 -0.014 0.000 0.304 216 V C -1.008 175.028 176.094 -0.095 0.000 1.042 216 V CA -0.360 61.863 62.300 -0.129 0.000 0.877 216 V CB 1.421 33.148 31.823 -0.161 0.000 0.996 216 V HN 1.353 nan 8.190 nan 0.000 0.425 217 V N 7.420 127.235 119.914 -0.164 0.000 2.789 217 V HA 0.905 5.017 4.120 -0.014 0.000 0.311 217 V C -0.843 175.181 176.094 -0.117 0.000 1.073 217 V CA 0.239 62.485 62.300 -0.090 0.000 0.921 217 V CB 2.259 34.042 31.823 -0.065 0.000 1.009 217 V HN 1.370 nan 8.190 nan 0.000 0.426 218 V N 3.365 123.235 119.914 -0.074 0.000 3.102 218 V HA 0.821 4.932 4.120 -0.014 0.000 0.312 218 V C -2.955 173.106 176.094 -0.054 0.000 1.135 218 V CA -2.744 59.505 62.300 -0.084 0.000 1.022 218 V CB 1.860 33.621 31.823 -0.103 0.000 1.056 218 V HN 0.746 nan 8.190 nan 0.000 0.436 219 P HA 0.264 nan 4.420 nan 0.000 0.276 219 P C -1.428 175.851 177.300 -0.035 0.000 1.230 219 P CA 0.120 63.196 63.100 -0.040 0.000 0.776 219 P CB 0.115 31.782 31.700 -0.055 0.000 0.888 220 Y N 3.575 123.808 120.300 -0.113 0.000 2.335 220 Y HA 0.215 4.756 4.550 -0.014 0.000 0.331 220 Y C 0.258 176.087 175.900 -0.118 0.000 1.094 220 Y CA -0.016 58.009 58.100 -0.126 0.000 1.253 220 Y CB 0.626 38.993 38.460 -0.154 0.000 1.203 220 Y HN 0.405 nan 8.280 nan 0.000 0.508 221 E N 7.030 126.671 120.200 -0.932 0.000 2.263 221 E HA 0.436 4.778 4.350 -0.014 0.000 0.268 221 E C -3.067 173.011 176.600 -0.870 0.000 0.884 221 E CA -2.630 53.354 56.400 -0.694 0.000 0.766 221 E CB 1.751 31.239 29.700 -0.354 0.000 1.196 221 E HN 0.367 nan 8.360 nan 0.000 0.416 222 P HA 0.010 nan 4.420 nan 0.000 0.267 222 P C -2.395 174.739 177.300 -0.277 0.000 1.195 222 P CA -0.466 62.447 63.100 -0.312 0.000 0.773 222 P CB -0.212 31.420 31.700 -0.114 0.000 0.837 223 P HA 0.148 nan 4.420 nan 0.000 0.272 223 P C -0.417 176.791 177.300 -0.154 0.000 1.223 223 P CA -0.044 62.929 63.100 -0.210 0.000 0.784 223 P CB 0.387 31.951 31.700 -0.227 0.000 0.923 224 E N 0.526 120.642 120.200 -0.139 0.000 2.413 224 E HA -0.052 4.289 4.350 -0.014 0.000 0.263 224 E C 1.254 177.803 176.600 -0.085 0.000 1.015 224 E CA 0.251 56.590 56.400 -0.101 0.000 0.916 224 E CB 0.139 29.787 29.700 -0.087 0.000 0.947 224 E HN 0.123 nan 8.360 nan 0.000 0.440 225 V N 4.101 123.977 119.914 -0.064 0.000 2.418 225 V HA -0.292 3.820 4.120 -0.014 0.000 0.258 225 V C 1.535 177.603 176.094 -0.044 0.000 1.088 225 V CA 2.798 65.070 62.300 -0.047 0.000 1.091 225 V CB -0.541 31.263 31.823 -0.033 0.000 0.669 225 V HN 0.823 nan 8.190 nan 0.000 0.461 226 G N -1.388 107.385 108.800 -0.046 0.000 2.813 226 G HA2 0.084 4.036 3.960 -0.014 0.000 0.209 226 G HA3 0.084 4.036 3.960 -0.014 0.000 0.209 226 G C 0.699 175.569 174.900 -0.050 0.000 1.150 226 G CA 0.658 45.736 45.100 -0.037 0.000 0.785 226 G HN 0.579 nan 8.290 nan 0.000 0.535 227 S N 0.145 115.796 115.700 -0.082 0.000 2.722 227 S HA 0.408 4.869 4.470 -0.014 0.000 0.292 227 S C 0.040 174.542 174.600 -0.164 0.000 1.135 227 S CA -0.670 57.456 58.200 -0.124 0.000 1.003 227 S CB 1.674 64.779 63.200 -0.159 0.000 1.067 227 S HN 0.205 nan 8.310 nan 0.000 0.546 228 D N -0.098 120.139 120.400 -0.271 0.000 2.441 228 D HA 0.197 4.829 4.640 -0.014 0.000 0.210 228 D C 0.525 176.386 176.300 -0.731 0.000 1.102 228 D CA 0.252 54.033 54.000 -0.365 0.000 0.840 228 D CB 0.095 40.745 40.800 -0.251 0.000 0.990 228 D HN 0.565 nan 8.370 nan 0.000 0.505 229 C N -1.079 117.751 119.300 -0.785 0.000 3.318 229 C HA 0.740 5.191 4.460 -0.014 0.000 0.322 229 C C -0.374 174.322 174.990 -0.489 0.000 1.398 229 C CA -0.709 57.789 59.018 -0.867 0.000 1.339 229 C CB 1.418 28.116 27.740 -1.736 0.000 1.668 229 C HN -0.045 nan 8.230 nan 0.000 0.462 230 T N 2.146 116.478 114.554 -0.369 0.000 2.795 230 T HA 0.611 4.953 4.350 -0.014 0.000 0.282 230 T C -0.056 174.488 174.700 -0.260 0.000 0.980 230 T CA 0.127 62.053 62.100 -0.291 0.000 1.012 230 T CB 1.248 69.943 68.868 -0.290 0.000 0.936 230 T HN 0.861 nan 8.240 nan 0.000 0.457 231 T N 3.913 118.299 114.554 -0.281 0.000 2.824 231 T HA 0.597 4.939 4.350 -0.014 0.000 0.280 231 T C -0.063 174.388 174.700 -0.415 0.000 0.995 231 T CA -0.472 61.438 62.100 -0.317 0.000 1.009 231 T CB 0.505 69.173 68.868 -0.333 0.000 0.955 231 T HN 0.406 nan 8.240 nan 0.000 0.452 232 I N 3.065 123.389 120.570 -0.410 0.000 2.433 232 I HA 0.287 4.448 4.170 -0.014 0.000 0.292 232 I C -0.217 175.551 176.117 -0.583 0.000 1.001 232 I CA -0.976 60.011 61.300 -0.522 0.000 1.119 232 I CB 1.424 39.107 38.000 -0.527 0.000 1.289 232 I HN 0.534 nan 8.210 nan 0.000 0.438 233 H N 6.445 125.321 119.070 -0.323 0.000 2.787 233 H HA 0.276 4.823 4.556 -0.014 0.000 0.275 233 H C -0.931 174.275 175.328 -0.204 0.000 1.183 233 H CA -0.288 55.653 56.048 -0.179 0.000 1.290 233 H CB 0.065 29.772 29.762 -0.091 0.000 1.438 233 H HN 0.336 nan 8.280 nan 0.000 0.487 234 Y N 1.394 121.789 120.300 0.158 0.000 2.307 234 Y HA 0.170 4.711 4.550 -0.015 0.000 0.324 234 Y C 0.956 176.895 175.900 0.065 0.000 1.238 234 Y CA -0.189 57.950 58.100 0.064 0.000 1.280 234 Y CB 1.012 39.494 38.460 0.037 0.000 1.248 234 Y HN 0.445 nan 8.280 nan 0.000 0.508 235 N N 1.176 119.955 118.700 0.132 0.000 2.346 235 N HA 0.275 5.007 4.740 -0.014 0.000 0.289 235 N C -1.994 173.481 175.510 -0.059 0.000 1.027 235 N CA -0.742 52.362 53.050 0.090 0.000 0.864 235 N CB 1.301 39.825 38.487 0.061 0.000 1.370 235 N HN 0.432 nan 8.380 nan 0.000 0.481 236 Y N 2.027 122.359 120.300 0.053 0.000 2.335 236 Y HA 0.259 4.800 4.550 -0.014 0.000 0.339 236 Y C 0.807 176.642 175.900 -0.109 0.000 0.987 236 Y CA -0.734 57.358 58.100 -0.013 0.000 1.140 236 Y CB 1.097 39.543 38.460 -0.024 0.000 1.173 236 Y HN 0.436 nan 8.280 nan 0.000 0.486 237 M N 2.507 122.088 119.600 -0.031 0.000 2.571 237 M HA 0.186 4.657 4.480 -0.014 0.000 0.235 237 M C -0.560 175.526 176.300 -0.356 0.000 1.216 237 M CA 0.175 55.375 55.300 -0.166 0.000 0.979 237 M CB -0.701 31.840 32.600 -0.099 0.000 1.616 237 M HN 0.560 nan 8.290 nan 0.000 0.469 238 C N -0.540 118.574 119.300 -0.309 0.000 3.082 238 C HA 0.527 4.979 4.460 -0.014 0.000 0.324 238 C C -0.780 174.085 174.990 -0.208 0.000 1.210 238 C CA -0.926 57.903 59.018 -0.314 0.000 1.366 238 C CB 1.385 29.101 27.740 -0.039 0.000 1.756 238 C HN 0.497 nan 8.230 nan 0.000 0.485 239 Y N 1.930 122.246 120.300 0.028 0.000 2.307 239 Y HA 0.190 4.738 4.550 -0.003 0.000 0.324 239 Y C 1.718 177.655 175.900 0.062 0.000 1.238 239 Y CA 0.347 58.486 58.100 0.064 0.000 1.280 239 Y CB 1.220 39.747 38.460 0.113 0.000 1.248 239 Y HN 0.748 nan 8.280 nan 0.000 0.508 240 S N 0.250 116.079 115.700 0.215 0.000 2.442 240 S HA -0.160 4.302 4.470 -0.014 0.000 0.236 240 S C 1.637 176.312 174.600 0.124 0.000 1.007 240 S CA 1.464 59.737 58.200 0.121 0.000 0.965 240 S CB -0.310 62.929 63.200 0.064 0.000 0.773 240 S HN 0.748 nan 8.310 nan 0.000 0.504 241 S N -0.482 115.310 115.700 0.154 0.000 2.634 241 S HA 0.183 4.644 4.470 -0.014 0.000 0.221 241 S C 0.375 175.045 174.600 0.117 0.000 0.952 241 S CA -0.528 57.731 58.200 0.099 0.000 0.930 241 S CB -0.761 62.468 63.200 0.049 0.000 0.780 241 S HN 0.331 nan 8.310 nan 0.000 0.498 242 C N 5.750 125.160 119.300 0.182 0.000 2.627 242 C HA 0.371 4.822 4.460 -0.014 0.000 0.404 242 C C 1.022 176.082 174.990 0.117 0.000 1.340 242 C CA -0.957 58.176 59.018 0.192 0.000 1.758 242 C CB -0.963 26.950 27.740 0.289 0.000 2.501 242 C HN 0.625 nan 8.230 nan 0.000 0.588 243 M N 3.430 123.079 119.600 0.081 0.000 2.228 243 M HA 0.366 4.837 4.480 -0.014 0.000 0.351 243 M C 1.030 177.365 176.300 0.058 0.000 1.233 243 M CA 0.394 55.722 55.300 0.047 0.000 1.129 243 M CB -1.235 31.378 32.600 0.021 0.000 1.604 243 M HN 1.019 nan 8.290 nan 0.000 0.457 244 G N 1.624 110.450 108.800 0.043 0.000 2.179 244 G HA2 -0.146 3.806 3.960 -0.014 0.000 0.260 244 G HA3 -0.146 3.806 3.960 -0.014 0.000 0.260 244 G C 0.235 175.178 174.900 0.070 0.000 0.977 244 G CA 0.300 45.429 45.100 0.048 0.000 0.641 244 G HN 1.232 nan 8.290 nan 0.000 0.533 245 G N -1.284 107.567 108.800 0.085 0.000 3.356 245 G HA2 0.573 4.525 3.960 -0.014 0.000 0.178 245 G HA3 0.573 4.525 3.960 -0.014 0.000 0.178 245 G C 1.237 176.207 174.900 0.117 0.000 1.130 245 G CA 0.321 45.490 45.100 0.115 0.000 0.800 245 G HN 0.193 nan 8.290 nan 0.000 0.669 246 M N 0.083 119.776 119.600 0.156 0.000 2.213 246 M HA -0.001 4.470 4.480 -0.014 0.000 0.263 246 M C 0.948 177.273 176.300 0.041 0.000 1.062 246 M CA 0.906 56.328 55.300 0.205 0.000 1.105 246 M CB -0.206 32.522 32.600 0.214 0.000 1.385 246 M HN 0.508 nan 8.290 nan 0.000 0.417 247 N N 1.735 120.460 118.700 0.042 0.000 2.688 247 N HA -0.224 4.507 4.740 -0.014 0.000 0.258 247 N C -0.298 175.197 175.510 -0.026 0.000 1.016 247 N CA 1.087 54.137 53.050 0.000 0.000 0.747 247 N CB -0.575 37.889 38.487 -0.039 0.000 0.895 247 N HN 0.557 nan 8.380 nan 0.000 0.543 248 R N -2.703 117.804 120.500 0.011 0.000 3.884 248 R HA -0.251 4.081 4.340 -0.014 0.000 0.464 248 R C -0.228 176.063 176.300 -0.015 0.000 0.963 248 R CA 1.602 57.704 56.100 0.004 0.000 1.408 248 R CB -1.168 29.130 30.300 -0.004 0.000 2.054 248 R HN 0.509 nan 8.270 nan 0.000 0.522 249 R N 1.771 122.238 120.500 -0.055 0.000 2.347 249 R HA 0.198 4.529 4.340 -0.014 0.000 0.304 249 R C -2.284 174.056 176.300 0.067 0.000 1.072 249 R CA -1.552 54.499 56.100 -0.082 0.000 0.980 249 R CB 0.435 30.488 30.300 -0.410 0.000 0.986 249 R HN -0.096 nan 8.270 nan 0.000 0.448 250 P HA 0.025 nan 4.420 nan 0.000 0.269 250 P C -0.489 176.871 177.300 0.099 0.000 1.209 250 P CA 0.118 63.245 63.100 0.044 0.000 0.776 250 P CB 0.564 32.274 31.700 0.016 0.000 0.876 251 I N -0.838 119.733 120.570 0.002 0.000 3.002 251 I HA 0.629 4.791 4.170 -0.014 0.000 0.310 251 I C -1.273 174.770 176.117 -0.124 0.000 1.087 251 I CA -1.313 59.948 61.300 -0.066 0.000 1.017 251 I CB 1.935 39.833 38.000 -0.170 0.000 1.226 251 I HN 0.042 nan 8.210 nan 0.000 0.443 252 L N 1.569 122.699 121.223 -0.155 0.000 2.341 252 L HA 0.621 4.953 4.340 -0.014 0.000 0.267 252 L C -0.563 176.138 176.870 -0.280 0.000 1.009 252 L CA -0.624 54.099 54.840 -0.195 0.000 0.819 252 L CB 2.349 44.337 42.059 -0.118 0.000 1.323 252 L HN 0.653 nan 8.230 nan 0.000 0.425 253 T N 2.841 117.110 114.554 -0.475 0.000 2.792 253 T HA 0.609 4.950 4.350 -0.014 0.000 0.280 253 T C -0.293 174.159 174.700 -0.414 0.000 0.990 253 T CA -0.260 61.524 62.100 -0.527 0.000 0.960 253 T CB 1.096 69.430 68.868 -0.889 0.000 0.939 253 T HN 0.252 nan 8.240 nan 0.000 0.439 254 I N 4.338 124.783 120.570 -0.207 0.000 2.362 254 I HA 0.413 4.574 4.170 -0.014 0.000 0.289 254 I C -0.551 175.568 176.117 0.004 0.000 0.994 254 I CA -0.965 60.296 61.300 -0.066 0.000 1.158 254 I CB 1.347 39.324 38.000 -0.039 0.000 1.315 254 I HN 0.336 nan 8.210 nan 0.000 0.451 255 I N 5.681 126.332 120.570 0.135 0.000 2.330 255 I HA 0.291 4.452 4.170 -0.014 0.000 0.289 255 I C 0.445 176.721 176.117 0.266 0.000 1.001 255 I CA -0.329 61.106 61.300 0.225 0.000 1.193 255 I CB 1.230 39.467 38.000 0.396 0.000 1.345 255 I HN 0.560 nan 8.210 nan 0.000 0.461 256 T N 4.212 118.833 114.554 0.112 0.000 2.918 256 T HA 0.721 5.062 4.350 -0.014 0.000 0.286 256 T C -0.591 174.016 174.700 -0.156 0.000 1.026 256 T CA -0.794 61.317 62.100 0.018 0.000 1.031 256 T CB 2.373 71.235 68.868 -0.010 0.000 1.046 256 T HN 0.237 nan 8.240 nan 0.000 0.479 257 L N 2.472 123.510 121.223 -0.308 0.000 2.313 257 L HA 0.592 4.923 4.340 -0.014 0.000 0.283 257 L C -0.270 176.467 176.870 -0.223 0.000 1.013 257 L CA -0.305 54.283 54.840 -0.421 0.000 0.816 257 L CB 1.127 42.723 42.059 -0.773 0.000 1.236 257 L HN 0.988 nan 8.230 nan 0.000 0.419 258 E N 1.438 121.532 120.200 -0.176 0.000 2.393 258 E HA 0.565 4.906 4.350 -0.014 0.000 0.273 258 E C -1.475 175.063 176.600 -0.105 0.000 0.918 258 E CA -1.012 55.322 56.400 -0.109 0.000 0.773 258 E CB 1.619 31.273 29.700 -0.077 0.000 1.275 258 E HN 0.521 nan 8.360 nan 0.000 0.451 259 D N 0.264 120.623 120.400 -0.067 0.000 2.447 259 D HA 0.050 4.682 4.640 -0.014 0.000 0.265 259 D C 1.120 177.392 176.300 -0.046 0.000 1.250 259 D CA -0.057 53.908 54.000 -0.058 0.000 1.046 259 D CB 0.535 41.319 40.800 -0.027 0.000 1.095 259 D HN 0.425 nan 8.370 nan 0.000 0.555 260 S N -0.925 114.753 115.700 -0.036 0.000 2.400 260 S HA -0.183 4.279 4.470 -0.014 0.000 0.232 260 S C 1.692 176.278 174.600 -0.024 0.000 1.025 260 S CA 1.079 59.262 58.200 -0.029 0.000 0.993 260 S CB -0.800 62.386 63.200 -0.022 0.000 0.808 260 S HN 0.388 nan 8.310 nan 0.000 0.478 261 S N 0.562 116.249 115.700 -0.021 0.000 2.603 261 S HA 0.431 4.893 4.470 -0.014 0.000 0.220 261 S C 1.385 175.972 174.600 -0.021 0.000 0.967 261 S CA 0.424 58.613 58.200 -0.018 0.000 0.920 261 S CB -0.059 63.134 63.200 -0.012 0.000 0.773 261 S HN 1.127 nan 8.310 nan 0.000 0.529 262 G N 2.137 110.920 108.800 -0.027 0.000 2.131 262 G HA2 -0.199 3.753 3.960 -0.014 0.000 0.223 262 G HA3 -0.199 3.753 3.960 -0.014 0.000 0.223 262 G C -0.325 174.556 174.900 -0.032 0.000 0.990 262 G CA -0.576 44.505 45.100 -0.031 0.000 0.671 262 G HN 0.438 nan 8.290 nan 0.000 0.521 263 N N 0.172 118.856 118.700 -0.027 0.000 2.529 263 N HA 0.417 5.149 4.740 -0.014 0.000 0.278 263 N C 0.357 175.851 175.510 -0.027 0.000 1.146 263 N CA -0.479 52.558 53.050 -0.022 0.000 0.980 263 N CB 1.784 40.267 38.487 -0.008 0.000 1.124 263 N HN 0.313 nan 8.380 nan 0.000 0.458 264 L N 2.218 123.420 121.223 -0.034 0.000 2.490 264 L HA 0.030 4.361 4.340 -0.014 0.000 0.274 264 L C 0.680 177.555 176.870 0.009 0.000 1.201 264 L CA 0.721 55.537 54.840 -0.040 0.000 0.869 264 L CB 0.181 42.188 42.059 -0.087 0.000 1.123 264 L HN 0.576 nan 8.230 nan 0.000 0.484 265 L N 4.008 125.239 121.223 0.013 0.000 2.902 265 L HA 0.512 4.844 4.340 -0.014 0.000 0.254 265 L C 0.715 177.676 176.870 0.151 0.000 1.115 265 L CA 0.255 55.149 54.840 0.089 0.000 0.947 265 L CB 0.436 42.522 42.059 0.046 0.000 1.369 265 L HN 0.791 nan 8.230 nan 0.000 0.538 266 G N 0.311 109.169 108.800 0.096 0.000 2.579 266 G HA2 0.528 4.480 3.960 -0.014 0.000 0.292 266 G HA3 0.528 4.480 3.960 -0.014 0.000 0.292 266 G C -1.973 173.120 174.900 0.323 0.000 1.484 266 G CA -0.492 44.788 45.100 0.299 0.000 0.813 266 G HN -0.088 nan 8.290 nan 0.000 0.515 267 R N 0.619 121.462 120.500 0.572 0.000 2.604 267 R HA 0.544 4.875 4.340 -0.014 0.000 0.270 267 R C -1.609 174.926 176.300 0.391 0.000 1.052 267 R CA -0.744 55.627 56.100 0.451 0.000 0.902 267 R CB 1.722 32.143 30.300 0.201 0.000 1.233 267 R HN 0.613 nan 8.270 nan 0.000 0.455 268 N N 0.093 118.989 118.700 0.327 0.000 2.853 268 N HA 0.472 5.204 4.740 -0.014 0.000 0.258 268 N C -1.767 173.863 175.510 0.201 0.000 1.444 268 N CA -0.447 52.705 53.050 0.169 0.000 0.837 268 N CB 2.365 40.834 38.487 -0.029 0.000 1.489 268 N HN 0.720 nan 8.380 nan 0.000 0.529 269 S N -0.603 115.229 115.700 0.220 0.000 2.578 269 S HA 0.781 5.243 4.470 -0.014 0.000 0.272 269 S C -1.713 173.088 174.600 0.334 0.000 1.145 269 S CA -0.950 57.363 58.200 0.187 0.000 0.835 269 S CB 1.198 64.434 63.200 0.061 0.000 1.104 269 S HN 0.479 nan 8.310 nan 0.000 0.458 270 F N -1.051 118.966 119.950 0.111 0.000 2.628 270 F HA 0.780 5.297 4.527 -0.015 0.000 0.309 270 F C -0.576 175.240 175.800 0.026 0.000 1.108 270 F CA -0.983 57.079 58.000 0.103 0.000 0.971 270 F CB 1.063 40.155 39.000 0.154 0.000 1.279 270 F HN 0.858 nan 8.300 nan 0.000 0.441 271 E N 1.377 121.635 120.200 0.097 0.000 2.390 271 E HA 0.566 4.908 4.350 -0.014 0.000 0.261 271 E C -1.642 174.917 176.600 -0.069 0.000 1.076 271 E CA -0.651 55.717 56.400 -0.053 0.000 0.905 271 E CB 1.722 31.389 29.700 -0.056 0.000 0.984 271 E HN 0.719 nan 8.360 nan 0.000 0.427 272 V N 3.732 123.527 119.914 -0.199 0.000 2.888 272 V HA 0.489 4.600 4.120 -0.014 0.000 0.309 272 V C -1.428 174.465 176.094 -0.335 0.000 1.114 272 V CA -0.685 61.449 62.300 -0.277 0.000 0.940 272 V CB 2.040 33.637 31.823 -0.377 0.000 1.021 272 V HN 0.774 nan 8.190 nan 0.000 0.426 273 R N 4.560 124.815 120.500 -0.408 0.000 2.476 273 R HA 0.714 5.045 4.340 -0.014 0.000 0.305 273 R C -1.901 174.296 176.300 -0.172 0.000 0.965 273 R CA -0.464 55.458 56.100 -0.296 0.000 0.867 273 R CB 1.996 32.055 30.300 -0.402 0.000 1.176 273 R HN 0.574 nan 8.270 nan 0.000 0.447 274 V N 5.317 125.181 119.914 -0.082 0.000 2.348 274 V HA 0.359 4.470 4.120 -0.014 0.000 0.270 274 V C 0.292 176.522 176.094 0.226 0.000 1.037 274 V CA -0.560 61.745 62.300 0.008 0.000 0.872 274 V CB 0.180 31.972 31.823 -0.052 0.000 1.002 274 V HN 0.934 nan 8.190 nan 0.000 0.464 275 C N 2.457 121.922 119.300 0.275 0.000 3.285 275 C HA 0.909 5.361 4.460 -0.014 0.000 0.320 275 C C 1.444 176.648 174.990 0.356 0.000 1.411 275 C CA -0.155 59.063 59.018 0.333 0.000 1.429 275 C CB 1.421 29.286 27.740 0.207 0.000 1.812 275 C HN 0.825 nan 8.230 nan 0.000 0.454 276 A N -0.846 122.103 122.820 0.214 0.000 1.970 276 A HA 0.189 4.501 4.320 -0.014 0.000 0.216 276 A C 0.922 178.585 177.584 0.131 0.000 1.170 276 A CA 1.253 53.395 52.037 0.175 0.000 0.645 276 A CB -0.543 18.473 19.000 0.026 0.000 0.816 276 A HN 0.990 nan 8.150 nan 0.000 0.447 277 C N -0.181 119.183 119.300 0.106 0.000 2.816 277 C HA 0.403 4.854 4.460 -0.014 0.000 0.255 277 C C -1.646 173.395 174.990 0.085 0.000 1.141 277 C CA -0.904 58.162 59.018 0.079 0.000 1.554 277 C CB 0.502 28.268 27.740 0.043 0.000 1.778 277 C HN 0.361 nan 8.230 nan 0.000 0.429 278 P HA -0.128 nan 4.420 nan 0.000 0.215 278 P C 1.756 179.039 177.300 -0.028 0.000 1.157 278 P CA 1.960 65.137 63.100 0.129 0.000 0.874 278 P CB 0.206 32.001 31.700 0.158 0.000 0.790 279 G N -0.129 108.655 108.800 -0.028 0.000 2.459 279 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.217 279 G HA3 -0.305 3.646 3.960 -0.014 0.000 0.217 279 G C 1.750 176.574 174.900 -0.127 0.000 1.183 279 G CA 0.949 45.999 45.100 -0.084 0.000 0.776 279 G HN 0.220 nan 8.290 nan 0.000 0.552 280 R N 0.311 120.766 120.500 -0.074 0.000 2.081 280 R HA -0.088 4.243 4.340 -0.014 0.000 0.235 280 R C 2.068 178.306 176.300 -0.104 0.000 1.131 280 R CA 1.854 57.912 56.100 -0.071 0.000 0.960 280 R CB -0.350 29.933 30.300 -0.028 0.000 0.856 280 R HN 0.224 nan 8.270 nan 0.000 0.436 281 D N -0.266 120.077 120.400 -0.095 0.000 2.144 281 D HA -0.149 4.482 4.640 -0.014 0.000 0.200 281 D C 1.929 178.013 176.300 -0.360 0.000 0.978 281 D CA 1.032 54.987 54.000 -0.075 0.000 0.833 281 D CB -0.135 40.749 40.800 0.141 0.000 0.961 281 D HN 0.244 nan 8.370 nan 0.000 0.470 282 R N 0.585 120.583 120.500 -0.836 0.000 2.062 282 R HA -0.042 4.289 4.340 -0.014 0.000 0.231 282 R C 2.275 178.268 176.300 -0.512 0.000 1.136 282 R CA 0.997 56.327 56.100 -1.284 0.000 0.948 282 R CB -0.025 29.532 30.300 -1.237 0.000 0.845 282 R HN 0.020 nan 8.270 nan 0.000 0.430 283 R N -0.270 120.035 120.500 -0.324 0.000 2.103 283 R HA -0.127 4.205 4.340 -0.014 0.000 0.242 283 R C 1.867 178.089 176.300 -0.130 0.000 1.142 283 R CA 2.276 58.267 56.100 -0.181 0.000 0.960 283 R CB -0.333 29.891 30.300 -0.125 0.000 0.858 283 R HN 0.281 nan 8.270 nan 0.000 0.439 284 T N 0.660 115.143 114.554 -0.119 0.000 2.737 284 T HA -0.107 4.235 4.350 -0.014 0.000 0.265 284 T C 1.416 176.091 174.700 -0.042 0.000 1.038 284 T CA 1.514 63.576 62.100 -0.062 0.000 1.144 284 T CB -0.120 68.725 68.868 -0.037 0.000 0.866 284 T HN 0.429 nan 8.240 nan 0.000 0.434 285 E N 0.838 121.014 120.200 -0.040 0.000 2.204 285 E HA -0.110 4.231 4.350 -0.014 0.000 0.194 285 E C 2.106 178.705 176.600 -0.001 0.000 0.989 285 E CA 0.783 57.197 56.400 0.023 0.000 0.824 285 E CB -0.057 29.728 29.700 0.142 0.000 0.756 285 E HN 0.610 nan 8.360 nan 0.000 0.477 286 E N 0.543 120.712 120.200 -0.051 0.000 2.371 286 E HA -0.141 4.201 4.350 -0.014 0.000 0.194 286 E C 1.814 178.391 176.600 -0.038 0.000 1.012 286 E CA 0.321 56.692 56.400 -0.048 0.000 0.860 286 E CB 0.140 29.790 29.700 -0.084 0.000 0.811 286 E HN 0.170 nan 8.360 nan 0.000 0.502 287 E N 1.554 121.731 120.200 -0.037 0.000 2.153 287 E HA -0.164 4.178 4.350 -0.014 0.000 0.194 287 E C 1.407 177.997 176.600 -0.017 0.000 0.988 287 E CA 1.025 57.408 56.400 -0.028 0.000 0.811 287 E CB 0.034 29.718 29.700 -0.027 0.000 0.746 287 E HN 0.071 nan 8.360 nan 0.000 0.466 288 N N 0.115 118.809 118.700 -0.011 0.000 2.609 288 N HA -0.011 4.720 4.740 -0.014 0.000 0.190 288 N C -0.191 175.317 175.510 -0.004 0.000 1.157 288 N CA 0.576 53.624 53.050 -0.003 0.000 0.918 288 N CB 0.001 38.492 38.487 0.006 0.000 0.978 288 N HN 0.217 nan 8.380 nan 0.000 0.448 289 L N 0.000 121.217 121.223 -0.009 0.000 2.949 289 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502