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 2bim_1_B 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 GRDSFEVHVC 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 0.000 174.614 174.600 0.023 0.000 1.055 96 S CA 0.000 58.214 58.200 0.023 0.000 1.107 96 S CB 0.000 63.212 63.200 0.020 0.000 0.593 97 V N 3.746 123.668 119.914 0.014 0.000 2.488 97 V HA 0.533 4.653 4.120 -0.000 0.000 0.293 97 V C -2.701 173.395 176.094 0.003 0.000 1.027 97 V CA -1.394 60.914 62.300 0.014 0.000 0.862 97 V CB 1.169 33.004 31.823 0.020 0.000 1.008 97 V HN 0.382 nan 8.190 nan 0.000 0.428 98 P HA 0.124 nan 4.420 nan 0.000 0.266 98 P C 0.111 177.410 177.300 -0.003 0.000 1.195 98 P CA 0.382 63.477 63.100 -0.008 0.000 0.768 98 P CB 0.504 32.194 31.700 -0.016 0.000 0.838 99 S N 1.481 117.180 115.700 -0.002 0.000 2.572 99 S HA 0.025 4.495 4.470 -0.000 0.000 0.279 99 S C 0.724 175.335 174.600 0.019 0.000 1.341 99 S CA -0.163 58.040 58.200 0.006 0.000 1.043 99 S CB 0.149 63.347 63.200 -0.003 0.000 0.887 99 S HN 0.588 nan 8.310 nan 0.000 0.516 100 Q N 2.142 121.959 119.800 0.028 0.000 2.139 100 Q HA 0.298 4.638 4.340 -0.000 0.000 0.219 100 Q C -0.586 175.454 176.000 0.067 0.000 0.805 100 Q CA -0.688 55.140 55.803 0.042 0.000 1.024 100 Q CB 0.233 28.987 28.738 0.027 0.000 1.163 100 Q HN 0.338 nan 8.270 nan 0.000 0.485 101 K N 2.136 122.575 120.400 0.066 0.000 2.379 101 K HA 0.161 4.481 4.320 -0.000 0.000 0.284 101 K C -0.258 176.425 176.600 0.138 0.000 1.044 101 K CA 0.064 56.402 56.287 0.084 0.000 0.974 101 K CB 0.956 33.491 32.500 0.059 0.000 0.962 101 K HN 0.081 nan 8.250 nan 0.000 0.474 102 T N 3.279 117.920 114.554 0.145 0.000 2.902 102 T HA -0.002 4.348 4.350 -0.000 0.000 0.301 102 T C -0.445 174.406 174.700 0.252 0.000 1.012 102 T CA 0.464 62.672 62.100 0.180 0.000 1.151 102 T CB -0.187 68.761 68.868 0.134 0.000 0.946 102 T HN 0.383 nan 8.240 nan 0.000 0.542 103 Y N 2.566 122.938 120.300 0.120 0.000 2.301 103 Y HA 0.249 4.799 4.550 -0.000 0.000 0.325 103 Y C 0.769 176.767 175.900 0.163 0.000 1.103 103 Y CA -0.875 57.293 58.100 0.113 0.000 1.182 103 Y CB 0.873 39.391 38.460 0.097 0.000 1.139 103 Y HN 0.647 nan 8.280 nan 0.000 0.443 104 Q N 4.037 123.720 119.800 -0.195 0.000 2.172 104 Q HA 0.171 4.511 4.340 -0.000 0.000 0.200 104 Q C 1.166 176.953 176.000 -0.354 0.000 0.964 104 Q CA 1.036 56.747 55.803 -0.152 0.000 0.855 104 Q CB 0.114 28.802 28.738 -0.083 0.000 0.918 104 Q HN 1.046 nan 8.270 nan 0.000 0.444 105 G N 0.403 108.653 108.800 -0.917 0.000 2.752 105 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.234 105 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.234 105 G C 0.492 175.197 174.900 -0.324 0.000 1.367 105 G CA -0.018 44.597 45.100 -0.809 0.000 0.879 105 G HN 0.254 nan 8.290 nan 0.000 0.563 106 S N -0.814 114.722 115.700 -0.273 0.000 2.419 106 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 106 S C 1.656 175.949 174.600 -0.512 0.000 1.016 106 S CA 2.350 60.311 58.200 -0.399 0.000 0.974 106 S CB -0.234 62.639 63.200 -0.545 0.000 0.786 106 S HN 0.504 nan 8.310 nan 0.000 0.492 107 Y N 0.740 121.003 120.300 -0.061 0.000 2.468 107 Y HA 0.361 4.911 4.550 -0.000 0.000 0.268 107 Y C 1.567 177.472 175.900 0.007 0.000 1.177 107 Y CA -0.366 57.714 58.100 -0.033 0.000 1.265 107 Y CB -0.353 38.068 38.460 -0.066 0.000 1.103 107 Y HN 0.241 nan 8.280 nan 0.000 0.522 108 G N 1.264 110.104 108.800 0.067 0.000 2.350 108 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.298 108 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.298 108 G C -0.205 174.780 174.900 0.142 0.000 1.037 108 G CA -0.131 45.006 45.100 0.063 0.000 1.074 108 G HN 0.348 nan 8.290 nan 0.000 0.511 109 F N 2.400 122.356 119.950 0.009 0.000 2.456 109 F HA 0.713 5.240 4.527 -0.000 0.000 0.358 109 F C 0.681 176.517 175.800 0.059 0.000 1.095 109 F CA -0.787 57.236 58.000 0.039 0.000 1.216 109 F CB 0.665 39.673 39.000 0.013 0.000 1.125 109 F HN 0.595 nan 8.300 nan 0.000 0.549 110 R N 6.356 126.422 120.500 -0.724 0.000 2.692 110 R HA 0.447 4.787 4.340 -0.000 0.000 0.269 110 R C -2.185 173.801 176.300 -0.523 0.000 1.030 110 R CA -0.858 54.874 56.100 -0.612 0.000 0.882 110 R CB 0.593 30.767 30.300 -0.212 0.000 1.250 110 R HN 0.765 nan 8.270 nan 0.000 0.465 111 L N 0.239 121.250 121.223 -0.353 0.000 2.454 111 L HA 0.808 5.148 4.340 -0.000 0.000 0.256 111 L C 0.790 177.556 176.870 -0.172 0.000 1.136 111 L CA -0.536 54.151 54.840 -0.254 0.000 0.804 111 L CB 1.341 43.249 42.059 -0.251 0.000 1.181 111 L HN 0.945 nan 8.230 nan 0.000 0.469 112 G N 0.111 108.702 108.800 -0.349 0.000 2.706 112 G HA2 0.685 4.645 3.960 -0.000 0.000 0.297 112 G HA3 0.685 4.645 3.960 -0.000 0.000 0.297 112 G C -1.771 172.665 174.900 -0.774 0.000 1.403 112 G CA -0.317 44.636 45.100 -0.244 0.000 0.954 112 G HN 0.237 nan 8.290 nan 0.000 0.500 113 F N -0.066 119.733 119.950 -0.252 0.000 2.576 113 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 113 F C 0.499 176.143 175.800 -0.260 0.000 1.078 113 F CA -0.898 56.906 58.000 -0.326 0.000 0.921 113 F CB 1.991 40.593 39.000 -0.664 0.000 1.232 113 F HN 0.222 nan 8.300 nan 0.000 0.459 114 L N 2.319 123.552 121.223 0.017 0.000 2.476 114 L HA 0.183 4.523 4.340 -0.000 0.000 0.264 114 L C 0.055 176.840 176.870 -0.141 0.000 1.224 114 L CA -0.369 54.467 54.840 -0.008 0.000 0.821 114 L CB 0.252 42.355 42.059 0.073 0.000 1.101 114 L HN 0.521 nan 8.230 nan 0.000 0.488 115 H N 1.089 120.244 119.070 0.141 0.000 2.700 115 H HA 0.167 4.723 4.556 -0.000 0.000 0.269 115 H C 0.136 175.523 175.328 0.098 0.000 1.222 115 H CA -0.219 55.904 56.048 0.125 0.000 1.254 115 H CB 1.049 30.869 29.762 0.097 0.000 1.413 115 H HN 0.570 nan 8.280 nan 0.000 0.507 116 S N 1.682 117.465 115.700 0.139 0.000 2.548 116 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 116 S C 1.324 175.976 174.600 0.087 0.000 0.976 116 S CA 0.302 58.566 58.200 0.107 0.000 0.908 116 S CB 0.489 63.746 63.200 0.095 0.000 0.781 116 S HN 1.015 nan 8.310 nan 0.000 0.519 117 G N 1.579 110.433 108.800 0.090 0.000 2.828 117 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.463 117 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.463 117 G C 0.145 175.058 174.900 0.022 0.000 1.394 117 G CA -0.126 45.006 45.100 0.054 0.000 0.862 117 G HN 0.638 nan 8.290 nan 0.000 0.540 118 T N -2.360 112.193 114.554 -0.002 0.000 3.296 118 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 118 T C 0.851 175.536 174.700 -0.025 0.000 1.014 118 T CA 1.257 63.337 62.100 -0.034 0.000 0.920 118 T CB 0.416 69.242 68.868 -0.069 0.000 1.143 118 T HN 2.213 nan 8.240 nan 0.000 0.522 119 A N 1.537 124.355 122.820 -0.004 0.000 2.498 119 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 119 A C 1.463 179.048 177.584 0.001 0.000 1.068 119 A CA -0.338 51.699 52.037 0.000 0.000 0.766 119 A CB 0.251 19.258 19.000 0.010 0.000 1.003 119 A HN 0.479 nan 8.150 nan 0.000 0.497 120 K N 0.788 121.188 120.400 -0.000 0.000 2.286 120 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 120 K C 1.834 178.445 176.600 0.018 0.000 1.045 120 K CA 1.722 58.012 56.287 0.005 0.000 0.935 120 K CB -0.058 32.445 32.500 0.004 0.000 0.737 120 K HN 0.880 nan 8.250 nan 0.000 0.460 121 S N -0.477 115.235 115.700 0.020 0.000 2.524 121 S HA 0.037 4.507 4.470 -0.000 0.000 0.216 121 S C 0.718 175.339 174.600 0.035 0.000 0.987 121 S CA -0.481 57.736 58.200 0.028 0.000 0.909 121 S CB 0.161 63.376 63.200 0.025 0.000 0.781 121 S HN 0.026 nan 8.310 nan 0.000 0.521 122 V N 3.990 123.925 119.914 0.034 0.000 2.694 122 V HA 0.120 4.240 4.120 -0.000 0.000 0.306 122 V C 1.734 177.863 176.094 0.058 0.000 1.054 122 V CA 1.234 63.561 62.300 0.044 0.000 1.161 122 V CB 0.973 32.821 31.823 0.042 0.000 0.916 122 V HN 0.727 nan 8.190 nan 0.000 0.490 123 T N 2.218 116.809 114.554 0.062 0.000 3.057 123 T HA 0.116 4.466 4.350 -0.000 0.000 0.254 123 T C 0.456 175.213 174.700 0.094 0.000 1.094 123 T CA 0.522 62.665 62.100 0.072 0.000 1.088 123 T CB -0.108 68.794 68.868 0.056 0.000 0.934 123 T HN 0.761 nan 8.240 nan 0.000 0.497 124 C N 1.243 120.604 119.300 0.100 0.000 2.871 124 C HA 0.721 5.181 4.460 -0.000 0.000 0.378 124 C C -0.963 174.109 174.990 0.137 0.000 1.052 124 C CA -0.179 58.919 59.018 0.132 0.000 1.250 124 C CB 0.832 28.650 27.740 0.131 0.000 1.689 124 C HN 0.510 nan 8.230 nan 0.000 0.506 125 T N 4.090 118.747 114.554 0.172 0.000 2.956 125 T HA 0.586 4.936 4.350 -0.000 0.000 0.312 125 T C -1.873 172.957 174.700 0.217 0.000 1.151 125 T CA -0.200 61.995 62.100 0.158 0.000 1.024 125 T CB 1.333 70.253 68.868 0.086 0.000 1.140 125 T HN 0.824 nan 8.240 nan 0.000 0.473 126 Y N 3.197 123.501 120.300 0.007 0.000 2.360 126 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 126 Y C -0.020 175.853 175.900 -0.044 0.000 1.039 126 Y CA -0.632 57.403 58.100 -0.109 0.000 1.109 126 Y CB 1.736 39.963 38.460 -0.388 0.000 1.201 126 Y HN 0.558 nan 8.280 nan 0.000 0.458 127 S N 8.088 123.334 115.700 -0.756 0.000 2.423 127 S HA 0.363 4.833 4.470 -0.000 0.000 0.317 127 S C -2.120 171.947 174.600 -0.888 0.000 1.065 127 S CA -1.668 56.199 58.200 -0.555 0.000 1.111 127 S CB 0.874 63.985 63.200 -0.148 0.000 0.968 127 S HN 0.664 nan 8.310 nan 0.000 0.474 128 P HA -0.017 nan 4.420 nan 0.000 0.217 128 P C 1.386 178.618 177.300 -0.114 0.000 1.150 128 P CA 1.107 64.104 63.100 -0.172 0.000 0.832 128 P CB 0.107 31.868 31.700 0.101 0.000 0.787 129 A N -0.767 121.993 122.820 -0.101 0.000 1.933 129 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 129 A C 2.018 179.568 177.584 -0.057 0.000 1.175 129 A CA 1.488 53.493 52.037 -0.052 0.000 0.628 129 A CB -1.491 17.485 19.000 -0.040 0.000 0.814 129 A HN 0.161 nan 8.150 nan 0.000 0.444 130 L N -1.336 119.827 121.223 -0.100 0.000 2.554 130 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 130 L C 0.877 177.692 176.870 -0.092 0.000 1.104 130 L CA 0.349 55.148 54.840 -0.069 0.000 0.866 130 L CB -0.343 41.706 42.059 -0.017 0.000 1.047 130 L HN 0.658 nan 8.230 nan 0.000 0.468 131 N N 1.714 120.311 118.700 -0.171 0.000 2.725 131 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 131 N C -0.097 175.381 175.510 -0.053 0.000 1.031 131 N CA 0.401 53.419 53.050 -0.053 0.000 0.720 131 N CB -0.324 38.230 38.487 0.112 0.000 0.930 131 N HN 0.331 nan 8.380 nan 0.000 0.543 132 K N 1.289 121.500 120.400 -0.316 0.000 2.482 132 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 132 K C -1.191 175.256 176.600 -0.255 0.000 0.936 132 K CA -0.781 55.374 56.287 -0.219 0.000 0.791 132 K CB 1.192 33.523 32.500 -0.283 0.000 1.213 132 K HN 0.163 nan 8.250 nan 0.000 0.428 133 L N 4.902 126.077 121.223 -0.081 0.000 2.275 133 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 133 L C -1.609 175.170 176.870 -0.153 0.000 1.046 133 L CA 0.060 54.903 54.840 0.005 0.000 0.805 133 L CB 0.418 42.532 42.059 0.093 0.000 1.193 133 L HN 0.491 nan 8.230 nan 0.000 0.426 134 F N 4.840 124.806 119.950 0.026 0.000 2.444 134 F HA 0.615 5.142 4.527 -0.000 0.000 0.342 134 F C 0.285 176.110 175.800 0.042 0.000 1.121 134 F CA -0.451 57.578 58.000 0.049 0.000 0.997 134 F CB 1.315 40.351 39.000 0.060 0.000 1.130 134 F HN 0.704 nan 8.300 nan 0.000 0.454 135 C N 0.999 120.391 119.300 0.153 0.000 3.288 135 C HA 0.668 5.128 4.460 -0.000 0.000 0.318 135 C C -0.894 174.158 174.990 0.103 0.000 1.356 135 C CA -1.130 57.963 59.018 0.125 0.000 1.359 135 C CB 1.316 29.120 27.740 0.108 0.000 1.688 135 C HN 0.834 nan 8.230 nan 0.000 0.467 136 Q N 0.722 120.586 119.800 0.106 0.000 2.260 136 Q HA 0.484 4.824 4.340 -0.000 0.000 0.238 136 Q C -0.368 175.641 176.000 0.015 0.000 0.948 136 Q CA -0.726 55.139 55.803 0.103 0.000 0.895 136 Q CB 1.133 29.936 28.738 0.109 0.000 1.218 136 Q HN 0.713 nan 8.270 nan 0.000 0.470 137 L N 1.685 122.838 121.223 -0.118 0.000 2.628 137 L HA 0.007 4.346 4.340 -0.000 0.000 0.274 137 L C 0.443 177.230 176.870 -0.138 0.000 1.209 137 L CA 1.607 56.248 54.840 -0.331 0.000 0.930 137 L CB -0.309 41.290 42.059 -0.766 0.000 1.183 137 L HN 0.882 nan 8.230 nan 0.000 0.492 138 A N 2.623 125.392 122.820 -0.085 0.000 2.910 138 A HA -0.224 4.096 4.320 -0.000 0.000 0.267 138 A C 0.838 178.432 177.584 0.016 0.000 1.310 138 A CA 1.460 53.481 52.037 -0.027 0.000 0.934 138 A CB -2.049 16.916 19.000 -0.058 0.000 1.057 138 A HN 0.653 nan 8.150 nan 0.000 0.742 139 K N 0.399 120.823 120.400 0.040 0.000 2.090 139 K HA 0.457 4.777 4.320 -0.000 0.000 0.250 139 K C 0.395 177.031 176.600 0.060 0.000 1.004 139 K CA -0.070 56.243 56.287 0.043 0.000 0.919 139 K CB 0.208 32.738 32.500 0.051 0.000 1.045 139 K HN 0.323 nan 8.250 nan 0.000 0.471 140 T N 1.272 115.830 114.554 0.007 0.000 2.867 140 T HA 0.056 4.406 4.350 -0.000 0.000 0.297 140 T C -0.023 174.682 174.700 0.007 0.000 0.989 140 T CA 0.046 62.115 62.100 -0.052 0.000 1.159 140 T CB -0.286 68.446 68.868 -0.226 0.000 0.928 140 T HN 0.398 nan 8.240 nan 0.000 0.538 141 C N 7.596 126.961 119.300 0.107 0.000 2.335 141 C HA 0.388 4.848 4.460 -0.000 0.000 0.318 141 C C -2.309 172.818 174.990 0.229 0.000 1.150 141 C CA -1.812 57.341 59.018 0.224 0.000 1.466 141 C CB 0.115 28.118 27.740 0.440 0.000 2.024 141 C HN 0.628 nan 8.230 nan 0.000 0.429 142 P HA 0.313 nan 4.420 nan 0.000 0.276 142 P C -0.683 176.689 177.300 0.120 0.000 1.243 142 P CA 0.136 63.350 63.100 0.190 0.000 0.768 142 P CB 0.782 32.558 31.700 0.127 0.000 0.856 143 V N 4.805 124.758 119.914 0.064 0.000 2.525 143 V HA 0.248 4.368 4.120 -0.000 0.000 0.299 143 V C 0.014 175.997 176.094 -0.185 0.000 1.034 143 V CA -0.581 61.630 62.300 -0.150 0.000 0.863 143 V CB 1.616 33.515 31.823 0.126 0.000 0.999 143 V HN 0.459 nan 8.190 nan 0.000 0.423 144 Q N 4.391 123.994 119.800 -0.329 0.000 2.230 144 Q HA 0.697 5.037 4.340 -0.000 0.000 0.248 144 Q C -1.145 174.725 176.000 -0.218 0.000 0.915 144 Q CA -0.495 55.154 55.803 -0.257 0.000 0.900 144 Q CB 2.120 30.765 28.738 -0.154 0.000 1.229 144 Q HN 0.582 nan 8.270 nan 0.000 0.439 145 L N 1.930 123.007 121.223 -0.243 0.000 2.325 145 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 145 L C -1.230 175.510 176.870 -0.216 0.000 1.004 145 L CA -0.644 54.167 54.840 -0.047 0.000 0.823 145 L CB 0.769 42.957 42.059 0.216 0.000 1.236 145 L HN 0.544 nan 8.230 nan 0.000 0.415 146 W N 3.664 124.928 121.300 -0.060 0.000 2.632 146 W HA 0.690 5.350 4.660 -0.000 0.000 0.328 146 W C -0.461 176.076 176.519 0.030 0.000 1.044 146 W CA -0.718 56.614 57.345 -0.021 0.000 1.225 146 W CB 2.094 31.504 29.460 -0.084 0.000 1.396 146 W HN 0.207 nan 8.180 nan 0.000 0.499 147 V N -0.852 119.231 119.914 0.282 0.000 3.007 147 V HA 0.484 4.604 4.120 -0.000 0.000 0.311 147 V C -0.126 176.088 176.094 0.200 0.000 1.120 147 V CA -0.848 61.590 62.300 0.229 0.000 0.980 147 V CB 2.412 34.337 31.823 0.169 0.000 1.033 147 V HN 0.559 nan 8.190 nan 0.000 0.429 148 D N 1.729 122.228 120.400 0.164 0.000 2.249 148 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 148 D C 0.913 177.287 176.300 0.124 0.000 0.962 148 D CA 1.672 55.746 54.000 0.125 0.000 0.860 148 D CB 0.474 41.321 40.800 0.079 0.000 0.955 148 D HN 0.891 nan 8.370 nan 0.000 0.505 149 S N -1.083 114.714 115.700 0.162 0.000 2.549 149 S HA 0.424 4.894 4.470 -0.000 0.000 0.280 149 S C -0.391 174.325 174.600 0.193 0.000 1.109 149 S CA -0.894 57.411 58.200 0.175 0.000 0.905 149 S CB 2.096 65.402 63.200 0.177 0.000 1.081 149 S HN -0.180 nan 8.310 nan 0.000 0.477 150 T N 4.877 119.503 114.554 0.121 0.000 2.799 150 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 150 T C -1.974 172.649 174.700 -0.128 0.000 0.947 150 T CA -0.409 61.710 62.100 0.033 0.000 1.141 150 T CB 0.006 68.917 68.868 0.071 0.000 0.891 150 T HN 0.554 nan 8.240 nan 0.000 0.533 151 P HA 0.321 nan 4.420 nan 0.000 0.274 151 P C -2.748 174.315 177.300 -0.394 0.000 1.256 151 P CA -1.823 60.691 63.100 -0.977 0.000 0.795 151 P CB -0.313 30.602 31.700 -1.308 0.000 1.038 152 P HA 0.215 nan 4.420 nan 0.000 0.269 152 P C -2.334 174.925 177.300 -0.068 0.000 1.215 152 P CA -0.869 62.166 63.100 -0.109 0.000 0.780 152 P CB -1.213 30.450 31.700 -0.062 0.000 0.898 153 P HA 0.120 nan 4.420 nan 0.000 0.268 153 P C 0.901 178.191 177.300 -0.017 0.000 1.204 153 P CA 1.083 64.179 63.100 -0.006 0.000 0.768 153 P CB 0.205 31.900 31.700 -0.008 0.000 0.842 154 G N 1.250 110.043 108.800 -0.012 0.000 2.213 154 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 154 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 154 G C 0.382 175.264 174.900 -0.029 0.000 0.992 154 G CA -0.137 44.951 45.100 -0.021 0.000 0.632 154 G HN 0.589 nan 8.290 nan 0.000 0.511 155 T N 2.546 117.076 114.554 -0.039 0.000 2.940 155 T HA 0.523 4.873 4.350 -0.000 0.000 0.309 155 T C 0.651 175.341 174.700 -0.017 0.000 1.056 155 T CA 0.328 62.378 62.100 -0.083 0.000 1.137 155 T CB 0.823 69.564 68.868 -0.211 0.000 0.976 155 T HN 0.445 nan 8.240 nan 0.000 0.547 156 R N 1.017 121.488 120.500 -0.049 0.000 2.888 156 R HA 0.722 5.062 4.340 -0.000 0.000 0.266 156 R C -1.439 174.837 176.300 -0.039 0.000 1.020 156 R CA -0.941 55.146 56.100 -0.021 0.000 0.963 156 R CB 1.946 32.225 30.300 -0.033 0.000 1.197 156 R HN 0.342 nan 8.270 nan 0.000 0.481 157 V N 1.758 121.671 119.914 -0.002 0.000 2.443 157 V HA 0.447 4.567 4.120 -0.000 0.000 0.293 157 V C -0.242 175.880 176.094 0.046 0.000 1.021 157 V CA -0.798 61.512 62.300 0.018 0.000 0.848 157 V CB 1.616 33.499 31.823 0.100 0.000 0.998 157 V HN 0.603 nan 8.190 nan 0.000 0.424 158 R N 3.080 123.602 120.500 0.038 0.000 2.589 158 R HA 0.861 5.201 4.340 -0.000 0.000 0.293 158 R C -0.650 175.690 176.300 0.066 0.000 0.963 158 R CA -0.389 55.736 56.100 0.041 0.000 0.905 158 R CB 1.928 32.230 30.300 0.004 0.000 1.144 158 R HN 0.825 nan 8.270 nan 0.000 0.459 159 A N 4.826 127.672 122.820 0.043 0.000 2.355 159 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 159 A C -1.038 176.504 177.584 -0.069 0.000 1.094 159 A CA -0.748 51.258 52.037 -0.051 0.000 0.764 159 A CB 1.496 20.356 19.000 -0.234 0.000 1.230 159 A HN 0.796 nan 8.150 nan 0.000 0.448 160 M N 2.385 121.930 119.600 -0.092 0.000 2.433 160 M HA 0.690 5.170 4.480 -0.000 0.000 0.290 160 M C -1.137 175.087 176.300 -0.126 0.000 1.173 160 M CA -0.506 54.741 55.300 -0.087 0.000 0.905 160 M CB 2.067 34.632 32.600 -0.059 0.000 1.692 160 M HN 0.936 nan 8.290 nan 0.000 0.462 161 A N 4.639 127.378 122.820 -0.135 0.000 2.324 161 A HA 0.893 5.213 4.320 -0.000 0.000 0.330 161 A C -0.961 176.497 177.584 -0.210 0.000 1.165 161 A CA -0.758 51.176 52.037 -0.171 0.000 0.813 161 A CB 0.733 19.642 19.000 -0.153 0.000 1.197 161 A HN 0.947 nan 8.150 nan 0.000 0.484 162 I N -1.979 118.458 120.570 -0.221 0.000 2.865 162 I HA 0.641 4.811 4.170 -0.000 0.000 0.302 162 I C -1.437 174.540 176.117 -0.233 0.000 1.140 162 I CA -1.076 60.098 61.300 -0.210 0.000 1.021 162 I CB 1.577 39.526 38.000 -0.085 0.000 1.233 162 I HN 0.540 nan 8.210 nan 0.000 0.427 163 Y N 2.792 123.093 120.300 0.002 0.000 2.411 163 Y HA 0.178 4.728 4.550 -0.000 0.000 0.333 163 Y C 1.515 177.432 175.900 0.029 0.000 1.186 163 Y CA 0.032 58.147 58.100 0.025 0.000 1.381 163 Y CB 0.980 39.486 38.460 0.077 0.000 1.273 163 Y HN 0.664 nan 8.280 nan 0.000 0.546 164 K N 1.543 122.063 120.400 0.199 0.000 2.062 164 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 164 K C -0.146 176.521 176.600 0.112 0.000 1.051 164 K CA 0.830 57.183 56.287 0.110 0.000 0.941 164 K CB 0.096 32.641 32.500 0.075 0.000 0.719 164 K HN 0.736 nan 8.250 nan 0.000 0.440 165 Q N 1.024 120.916 119.800 0.154 0.000 2.313 165 Q HA -0.009 4.331 4.340 -0.000 0.000 0.266 165 Q C 1.068 177.096 176.000 0.046 0.000 0.989 165 Q CA 0.032 55.890 55.803 0.092 0.000 0.890 165 Q CB 1.473 30.281 28.738 0.118 0.000 1.200 165 Q HN 0.352 nan 8.270 nan 0.000 0.396 166 S N 2.121 117.821 115.700 0.000 0.000 2.402 166 S HA -0.330 4.140 4.470 -0.000 0.000 0.233 166 S C 1.588 176.149 174.600 -0.066 0.000 1.030 166 S CA 1.767 59.957 58.200 -0.016 0.000 1.003 166 S CB -0.291 62.897 63.200 -0.021 0.000 0.813 166 S HN 0.800 nan 8.310 nan 0.000 0.477 167 Q N 0.042 119.737 119.800 -0.175 0.000 2.369 167 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 167 Q C 1.284 177.052 176.000 -0.386 0.000 0.963 167 Q CA 1.329 56.942 55.803 -0.317 0.000 0.894 167 Q CB -0.468 27.984 28.738 -0.476 0.000 0.965 167 Q HN 0.716 nan 8.270 nan 0.000 0.475 168 H N 0.366 119.421 119.070 -0.025 0.000 2.827 168 H HA 0.202 4.758 4.556 -0.000 0.000 0.269 168 H C 1.979 177.373 175.328 0.109 0.000 1.031 168 H CA 0.671 56.687 56.048 -0.054 0.000 1.202 168 H CB 0.189 29.792 29.762 -0.265 0.000 1.511 168 H HN 0.448 nan 8.280 nan 0.000 0.517 169 M N 0.559 120.280 119.600 0.201 0.000 2.346 169 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 169 M C 1.790 178.174 176.300 0.140 0.000 1.064 169 M CA 1.975 57.385 55.300 0.183 0.000 1.083 169 M CB -0.906 31.756 32.600 0.102 0.000 1.399 169 M HN -0.017 nan 8.290 nan 0.000 0.435 170 T N -2.152 112.468 114.554 0.111 0.000 3.113 170 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 170 T C 0.539 175.305 174.700 0.109 0.000 1.131 170 T CA 0.035 62.187 62.100 0.086 0.000 1.074 170 T CB -0.167 68.735 68.868 0.057 0.000 0.944 170 T HN 0.613 nan 8.240 nan 0.000 0.516 171 E N 1.544 121.847 120.200 0.171 0.000 2.259 171 E HA 0.365 4.715 4.350 -0.000 0.000 0.281 171 E C -0.703 176.019 176.600 0.203 0.000 1.027 171 E CA -0.645 55.866 56.400 0.185 0.000 0.838 171 E CB 1.163 30.982 29.700 0.198 0.000 1.066 171 E HN 0.086 nan 8.360 nan 0.000 0.401 172 V N 4.860 124.827 119.914 0.089 0.000 2.540 172 V HA -0.030 4.090 4.120 -0.000 0.000 0.297 172 V C 0.205 176.277 176.094 -0.036 0.000 1.024 172 V CA -0.190 62.093 62.300 -0.029 0.000 1.105 172 V CB 0.974 32.731 31.823 -0.109 0.000 0.938 172 V HN 0.465 nan 8.190 nan 0.000 0.482 173 V N 7.685 127.476 119.914 -0.205 0.000 2.455 173 V HA 0.425 4.545 4.120 -0.000 0.000 0.273 173 V C 0.475 176.477 176.094 -0.153 0.000 1.045 173 V CA -0.100 62.027 62.300 -0.288 0.000 0.976 173 V CB 0.426 31.941 31.823 -0.514 0.000 0.993 173 V HN 1.078 nan 8.190 nan 0.000 0.475 174 R N 4.023 124.517 120.500 -0.011 0.000 2.831 174 R HA 0.705 5.045 4.340 -0.000 0.000 0.266 174 R C -0.723 175.645 176.300 0.114 0.000 1.051 174 R CA -1.220 54.928 56.100 0.080 0.000 0.943 174 R CB 1.731 32.100 30.300 0.115 0.000 1.228 174 R HN 0.415 nan 8.270 nan 0.000 0.467 175 R N 0.205 120.788 120.500 0.139 0.000 2.582 175 R HA 0.213 4.553 4.340 -0.000 0.000 0.271 175 R C 0.370 176.756 176.300 0.142 0.000 1.078 175 R CA -0.235 55.944 56.100 0.132 0.000 1.127 175 R CB 0.495 30.868 30.300 0.121 0.000 1.038 175 R HN 0.797 nan 8.270 nan 0.000 0.500 176 C N 0.858 120.263 119.300 0.174 0.000 2.705 176 C HA 0.219 4.679 4.460 -0.000 0.000 0.365 176 C C -1.180 173.885 174.990 0.125 0.000 1.353 176 C CA -1.526 57.588 59.018 0.159 0.000 2.339 176 C CB 0.289 28.150 27.740 0.202 0.000 2.576 176 C HN 0.609 nan 8.230 nan 0.000 0.716 177 P HA -0.144 nan 4.420 nan 0.000 0.219 177 P C 1.290 178.634 177.300 0.073 0.000 1.146 177 P CA 2.063 65.208 63.100 0.075 0.000 0.808 177 P CB -0.248 31.491 31.700 0.066 0.000 0.779 178 H N -1.463 117.595 119.070 -0.019 0.000 2.329 178 H HA -0.032 4.524 4.556 -0.000 0.000 0.306 178 H C 1.873 177.125 175.328 -0.127 0.000 1.062 178 H CA 1.761 57.748 56.048 -0.103 0.000 1.364 178 H CB -0.769 28.876 29.762 -0.196 0.000 1.409 178 H HN 0.155 nan 8.280 nan 0.000 0.519 179 H N -0.097 118.854 119.070 -0.199 0.000 2.423 179 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 179 H C 1.921 177.157 175.328 -0.154 0.000 1.075 179 H CA 1.337 57.235 56.048 -0.249 0.000 1.342 179 H CB 0.130 29.852 29.762 -0.066 0.000 1.395 179 H HN 0.738 nan 8.280 nan 0.000 0.530 180 E N 1.058 121.274 120.200 0.026 0.000 2.409 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 180 E C 1.194 177.776 176.600 -0.031 0.000 1.024 180 E CA 0.733 57.142 56.400 0.015 0.000 0.861 180 E CB 0.106 29.832 29.700 0.044 0.000 0.788 180 E HN 0.416 nan 8.360 nan 0.000 0.521 181 R N 0.399 120.851 120.500 -0.079 0.000 2.509 181 R HA 0.179 4.519 4.340 -0.000 0.000 0.300 181 R C 0.958 177.191 176.300 -0.111 0.000 0.985 181 R CA 0.343 56.397 56.100 -0.076 0.000 1.092 181 R CB 0.513 30.785 30.300 -0.047 0.000 1.237 181 R HN 0.371 nan 8.270 nan 0.000 0.546 182 C N -1.039 118.165 119.300 -0.159 0.000 2.559 182 C HA 0.296 4.756 4.460 -0.000 0.000 0.300 182 C C 0.723 175.678 174.990 -0.058 0.000 1.288 182 C CA -0.705 58.231 59.018 -0.138 0.000 1.699 182 C CB -0.929 26.677 27.740 -0.223 0.000 1.819 182 C HN 0.341 nan 8.230 nan 0.000 0.600 183 S N 2.435 118.105 115.700 -0.050 0.000 3.631 183 S HA -0.169 4.301 4.470 -0.000 0.000 0.366 183 S C 0.166 174.746 174.600 -0.033 0.000 0.993 183 S CA 1.349 59.526 58.200 -0.037 0.000 1.167 183 S CB -1.425 61.760 63.200 -0.027 0.000 0.909 183 S HN 1.023 nan 8.310 nan 0.000 0.478 184 D N -0.616 119.762 120.400 -0.036 0.000 2.501 184 D HA 0.299 4.939 4.640 -0.000 0.000 0.226 184 D C 0.366 176.636 176.300 -0.051 0.000 1.198 184 D CA -0.045 53.937 54.000 -0.030 0.000 0.830 184 D CB 0.153 40.946 40.800 -0.012 0.000 1.014 184 D HN 0.294 nan 8.370 nan 0.000 0.496 185 S N 0.768 116.427 115.700 -0.070 0.000 2.572 185 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 185 S C 0.706 175.253 174.600 -0.089 0.000 1.341 185 S CA -0.269 57.868 58.200 -0.105 0.000 1.043 185 S CB 0.665 63.790 63.200 -0.125 0.000 0.887 185 S HN 0.303 nan 8.310 nan 0.000 0.516 186 D N 1.918 122.256 120.400 -0.105 0.000 2.358 186 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 186 D C 1.270 177.527 176.300 -0.072 0.000 1.123 186 D CA 0.513 54.470 54.000 -0.070 0.000 0.833 186 D CB -0.574 40.194 40.800 -0.052 0.000 0.946 186 D HN 0.851 nan 8.370 nan 0.000 0.505 187 G N 0.217 108.961 108.800 -0.093 0.000 2.320 187 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 187 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 187 G C 0.795 175.635 174.900 -0.100 0.000 1.033 187 G CA 0.417 45.469 45.100 -0.080 0.000 0.620 187 G HN 0.420 nan 8.290 nan 0.000 0.517 188 L N 0.560 121.706 121.223 -0.128 0.000 2.347 188 L HA 0.600 4.940 4.340 -0.000 0.000 0.196 188 L C 2.029 178.629 176.870 -0.450 0.000 1.072 188 L CA 0.781 55.540 54.840 -0.135 0.000 0.817 188 L CB -0.171 41.907 42.059 0.032 0.000 1.029 188 L HN 0.426 nan 8.230 nan 0.000 0.478 189 A N 1.153 123.534 122.820 -0.731 0.000 2.454 189 A HA 0.362 4.682 4.320 -0.000 0.000 0.260 189 A C -2.342 174.801 177.584 -0.736 0.000 1.106 189 A CA -1.052 50.203 52.037 -1.303 0.000 0.780 189 A CB -0.401 18.025 19.000 -0.956 0.000 1.044 189 A HN -0.010 nan 8.150 nan 0.000 0.498 190 P HA 0.105 nan 4.420 nan 0.000 0.269 190 P C -1.786 175.333 177.300 -0.301 0.000 1.209 190 P CA -1.107 61.712 63.100 -0.467 0.000 0.776 190 P CB 0.362 31.730 31.700 -0.552 0.000 0.876 191 P HA -0.130 nan 4.420 nan 0.000 0.226 191 P C 0.724 178.012 177.300 -0.019 0.000 1.153 191 P CA 1.412 64.459 63.100 -0.089 0.000 0.777 191 P CB 0.200 31.860 31.700 -0.066 0.000 0.794 192 Q N -1.408 118.396 119.800 0.007 0.000 2.389 192 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 192 Q C 0.881 176.975 176.000 0.158 0.000 0.944 192 Q CA 0.420 56.280 55.803 0.095 0.000 0.908 192 Q CB -0.600 28.209 28.738 0.118 0.000 1.002 192 Q HN 0.550 nan 8.270 nan 0.000 0.493 193 H N 0.465 119.467 119.070 -0.113 0.000 2.899 193 H HA -0.016 4.540 4.556 -0.000 0.000 0.303 193 H C 0.795 176.148 175.328 0.041 0.000 1.042 193 H CA -0.473 55.567 56.048 -0.013 0.000 1.479 193 H CB 1.202 30.932 29.762 -0.053 0.000 1.493 193 H HN 0.127 nan 8.280 nan 0.000 0.534 194 L N 5.343 126.648 121.223 0.137 0.000 2.027 194 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 194 L C 0.550 177.430 176.870 0.018 0.000 1.074 194 L CA 1.618 56.500 54.840 0.070 0.000 0.745 194 L CB 0.130 42.222 42.059 0.054 0.000 0.898 194 L HN 0.485 nan 8.230 nan 0.000 0.433 195 I N 0.961 121.534 120.570 0.005 0.000 2.331 195 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 195 I C -0.002 176.197 176.117 0.137 0.000 0.998 195 I CA -0.319 60.916 61.300 -0.108 0.000 1.267 195 I CB 0.876 38.747 38.000 -0.214 0.000 1.386 195 I HN 0.126 nan 8.210 nan 0.000 0.476 196 R N 4.322 124.893 120.500 0.119 0.000 2.854 196 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 196 R C -1.241 175.199 176.300 0.233 0.000 0.996 196 R CA -0.992 55.280 56.100 0.286 0.000 0.961 196 R CB 2.765 33.167 30.300 0.170 0.000 1.182 196 R HN 0.304 nan 8.270 nan 0.000 0.479 197 V N 1.455 121.488 119.914 0.199 0.000 2.427 197 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 197 V C 0.001 176.118 176.094 0.039 0.000 1.034 197 V CA -0.512 61.803 62.300 0.025 0.000 0.893 197 V CB 1.507 33.271 31.823 -0.098 0.000 0.982 197 V HN 0.684 nan 8.190 nan 0.000 0.452 198 E N 3.250 123.456 120.200 0.010 0.000 2.227 198 E HA 0.481 4.831 4.350 -0.000 0.000 0.282 198 E C 0.825 177.434 176.600 0.015 0.000 1.015 198 E CA 0.375 56.800 56.400 0.041 0.000 0.823 198 E CB 1.113 30.860 29.700 0.079 0.000 1.081 198 E HN 1.024 nan 8.360 nan 0.000 0.396 199 G N 4.295 113.103 108.800 0.013 0.000 2.295 199 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 199 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 199 G C -0.326 174.544 174.900 -0.050 0.000 1.055 199 G CA 0.482 45.575 45.100 -0.012 0.000 0.922 199 G HN 0.522 nan 8.290 nan 0.000 0.503 200 N N -0.358 118.315 118.700 -0.044 0.000 2.581 200 N HA 0.285 5.025 4.740 -0.000 0.000 0.279 200 N C 1.218 176.707 175.510 -0.035 0.000 1.124 200 N CA -0.716 52.295 53.050 -0.065 0.000 0.833 200 N CB 0.992 39.417 38.487 -0.103 0.000 1.338 200 N HN 0.041 nan 8.380 nan 0.000 0.533 201 L N 2.112 123.316 121.223 -0.032 0.000 2.456 201 L HA 0.045 4.385 4.340 -0.000 0.000 0.224 201 L C 1.597 178.455 176.870 -0.019 0.000 1.148 201 L CA 0.788 55.618 54.840 -0.016 0.000 0.825 201 L CB 0.074 42.121 42.059 -0.020 0.000 0.937 201 L HN 0.313 nan 8.230 nan 0.000 0.450 202 R N 0.026 120.503 120.500 -0.039 0.000 2.334 202 R HA 0.239 4.579 4.340 -0.000 0.000 0.220 202 R C 0.689 176.956 176.300 -0.055 0.000 0.917 202 R CA -0.174 55.900 56.100 -0.043 0.000 1.073 202 R CB 0.191 30.458 30.300 -0.055 0.000 1.056 202 R HN 0.117 nan 8.270 nan 0.000 0.506 203 A N 1.982 124.768 122.820 -0.056 0.000 2.488 203 A HA 0.091 4.411 4.320 -0.000 0.000 0.249 203 A C -0.223 177.293 177.584 -0.112 0.000 1.083 203 A CA 0.208 52.175 52.037 -0.117 0.000 0.768 203 A CB 0.247 19.184 19.000 -0.104 0.000 1.017 203 A HN 0.224 nan 8.150 nan 0.000 0.496 204 E N 0.600 120.675 120.200 -0.208 0.000 2.238 204 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 204 E C -1.840 174.595 176.600 -0.276 0.000 0.887 204 E CA -0.354 55.975 56.400 -0.120 0.000 0.769 204 E CB 1.833 31.499 29.700 -0.056 0.000 1.187 204 E HN 0.647 nan 8.360 nan 0.000 0.416 205 Y N 1.481 121.767 120.300 -0.023 0.000 2.335 205 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 205 Y C -0.419 175.506 175.900 0.042 0.000 0.977 205 Y CA -0.899 57.197 58.100 -0.008 0.000 1.114 205 Y CB 1.205 39.531 38.460 -0.224 0.000 1.182 205 Y HN 0.357 nan 8.280 nan 0.000 0.463 206 L N 3.343 124.722 121.223 0.261 0.000 2.329 206 L HA 0.571 4.911 4.340 -0.000 0.000 0.279 206 L C -1.271 175.775 176.870 0.294 0.000 1.014 206 L CA -0.432 54.529 54.840 0.202 0.000 0.814 206 L CB 1.593 43.717 42.059 0.109 0.000 1.257 206 L HN 0.564 nan 8.230 nan 0.000 0.424 207 D N 3.136 123.671 120.400 0.224 0.000 2.461 207 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 207 D C -1.034 175.349 176.300 0.138 0.000 1.094 207 D CA -0.197 53.962 54.000 0.265 0.000 0.868 207 D CB 0.805 41.758 40.800 0.255 0.000 1.062 207 D HN 0.470 nan 8.370 nan 0.000 0.530 208 D N 1.825 122.278 120.400 0.087 0.000 2.412 208 D HA -0.046 4.594 4.640 -0.000 0.000 0.257 208 D C 1.199 177.408 176.300 -0.153 0.000 1.217 208 D CA 0.031 54.013 54.000 -0.030 0.000 0.897 208 D CB 0.809 41.575 40.800 -0.057 0.000 1.132 208 D HN 0.383 nan 8.370 nan 0.000 0.493 209 R N 3.138 123.549 120.500 -0.147 0.000 2.237 209 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 209 R C 1.116 177.141 176.300 -0.459 0.000 1.080 209 R CA 1.245 57.213 56.100 -0.221 0.000 0.995 209 R CB -0.337 29.907 30.300 -0.094 0.000 0.875 209 R HN 0.399 nan 8.270 nan 0.000 0.462 210 N N -0.439 118.014 118.700 -0.412 0.000 2.428 210 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 210 N C 1.039 176.205 175.510 -0.572 0.000 1.028 210 N CA 1.136 53.934 53.050 -0.420 0.000 0.877 210 N CB 0.237 38.603 38.487 -0.200 0.000 1.064 210 N HN 0.399 nan 8.380 nan 0.000 0.434 211 T N -2.476 111.831 114.554 -0.412 0.000 3.057 211 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 211 T C 0.433 175.073 174.700 -0.099 0.000 1.094 211 T CA 0.002 61.975 62.100 -0.213 0.000 1.088 211 T CB -0.218 68.602 68.868 -0.079 0.000 0.934 211 T HN 0.203 nan 8.240 nan 0.000 0.497 212 F N 0.246 120.204 119.950 0.013 0.000 2.748 212 F HA -0.189 4.338 4.527 -0.000 0.000 0.370 212 F C 0.715 176.491 175.800 -0.039 0.000 0.620 212 F CA 0.071 58.081 58.000 0.017 0.000 1.233 212 F CB -2.044 36.958 39.000 0.004 0.000 1.708 212 F HN 0.232 nan 8.300 nan 0.000 0.298 213 R N 0.242 120.764 120.500 0.037 0.000 2.582 213 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 213 R C 0.089 176.393 176.300 0.007 0.000 1.078 213 R CA -0.265 55.789 56.100 -0.077 0.000 1.127 213 R CB 0.432 30.694 30.300 -0.062 0.000 1.038 213 R HN 0.371 nan 8.270 nan 0.000 0.500 214 H N -0.370 118.618 119.070 -0.137 0.000 2.479 214 H HA 0.378 4.934 4.556 -0.000 0.000 0.335 214 H C -0.185 175.038 175.328 -0.174 0.000 1.142 214 H CA -0.734 55.130 56.048 -0.306 0.000 1.234 214 H CB 1.722 30.972 29.762 -0.853 0.000 1.503 214 H HN 0.663 nan 8.280 nan 0.000 0.510 215 S N 1.177 116.939 115.700 0.104 0.000 2.565 215 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 215 S C -1.507 173.163 174.600 0.116 0.000 1.153 215 S CA -0.940 57.306 58.200 0.078 0.000 0.835 215 S CB 1.766 64.985 63.200 0.032 0.000 1.122 215 S HN 0.450 nan 8.310 nan 0.000 0.462 216 V N 1.197 121.107 119.914 -0.007 0.000 2.588 216 V HA 0.896 5.016 4.120 -0.000 0.000 0.304 216 V C -1.054 174.955 176.094 -0.142 0.000 1.042 216 V CA -0.451 61.697 62.300 -0.252 0.000 0.877 216 V CB 1.428 33.014 31.823 -0.394 0.000 0.996 216 V HN 1.223 nan 8.190 nan 0.000 0.425 217 V N 7.391 127.193 119.914 -0.187 0.000 2.789 217 V HA 0.910 5.030 4.120 -0.000 0.000 0.311 217 V C -0.839 175.189 176.094 -0.110 0.000 1.073 217 V CA 0.236 62.481 62.300 -0.090 0.000 0.921 217 V CB 2.276 34.064 31.823 -0.059 0.000 1.009 217 V HN 1.353 nan 8.190 nan 0.000 0.426 218 V N 3.316 123.189 119.914 -0.069 0.000 3.130 218 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 218 V C -2.972 173.090 176.094 -0.053 0.000 1.158 218 V CA -2.745 59.508 62.300 -0.080 0.000 1.029 218 V CB 1.878 33.638 31.823 -0.106 0.000 1.057 218 V HN 0.733 nan 8.190 nan 0.000 0.436 219 P HA 0.222 nan 4.420 nan 0.000 0.271 219 P C -1.363 175.909 177.300 -0.045 0.000 1.216 219 P CA 0.189 63.263 63.100 -0.044 0.000 0.776 219 P CB 0.058 31.721 31.700 -0.062 0.000 0.881 220 Y N 3.118 123.354 120.300 -0.106 0.000 2.377 220 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 220 Y C 0.070 175.904 175.900 -0.111 0.000 1.108 220 Y CA 0.301 58.333 58.100 -0.113 0.000 1.308 220 Y CB 0.535 38.913 38.460 -0.136 0.000 1.216 220 Y HN 0.302 nan 8.280 nan 0.000 0.518 221 E N 8.040 127.685 120.200 -0.925 0.000 2.222 221 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 221 E C -2.610 173.411 176.600 -0.965 0.000 0.884 221 E CA -2.294 53.692 56.400 -0.690 0.000 0.764 221 E CB 1.702 31.167 29.700 -0.391 0.000 1.169 221 E HN 0.537 nan 8.360 nan 0.000 0.413 222 P HA 0.140 nan 4.420 nan 0.000 0.271 222 P C -2.461 174.676 177.300 -0.271 0.000 1.233 222 P CA -0.988 61.933 63.100 -0.298 0.000 0.789 222 P CB -0.244 31.411 31.700 -0.076 0.000 0.951 223 P HA 0.053 nan 4.420 nan 0.000 0.269 223 P C -0.188 177.027 177.300 -0.141 0.000 1.209 223 P CA 0.019 63.007 63.100 -0.187 0.000 0.776 223 P CB 0.256 31.855 31.700 -0.168 0.000 0.876 224 E N 1.293 121.409 120.200 -0.139 0.000 2.342 224 E HA 0.244 4.594 4.350 -0.000 0.000 0.257 224 E C -0.558 175.996 176.600 -0.076 0.000 1.150 224 E CA -0.954 55.384 56.400 -0.103 0.000 0.926 224 E CB 0.314 29.952 29.700 -0.104 0.000 1.074 224 E HN 0.038 nan 8.360 nan 0.000 0.449 225 V N 1.354 121.234 119.914 -0.057 0.000 2.720 225 V HA 0.137 4.257 4.120 -0.000 0.000 0.307 225 V C 1.484 177.556 176.094 -0.037 0.000 1.071 225 V CA 1.676 63.953 62.300 -0.039 0.000 1.199 225 V CB -0.130 31.674 31.823 -0.031 0.000 0.900 225 V HN 1.064 nan 8.190 nan 0.000 0.494 226 G N 3.266 112.051 108.800 -0.025 0.000 2.176 226 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 226 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 226 G C 0.247 175.134 174.900 -0.023 0.000 0.979 226 G CA 0.296 45.385 45.100 -0.018 0.000 0.641 226 G HN 1.141 nan 8.290 nan 0.000 0.530 227 S N -0.827 114.846 115.700 -0.044 0.000 2.568 227 S HA 0.635 5.105 4.470 -0.000 0.000 0.293 227 S C -0.013 174.536 174.600 -0.085 0.000 1.089 227 S CA -0.115 58.043 58.200 -0.069 0.000 0.945 227 S CB 1.633 64.766 63.200 -0.113 0.000 1.077 227 S HN 0.056 nan 8.310 nan 0.000 0.485 228 D N 1.084 121.418 120.400 -0.109 0.000 2.398 228 D HA 0.230 4.870 4.640 -0.000 0.000 0.210 228 D C 0.442 176.473 176.300 -0.449 0.000 1.094 228 D CA 0.384 54.317 54.000 -0.112 0.000 0.839 228 D CB 0.199 41.082 40.800 0.138 0.000 0.963 228 D HN 0.615 nan 8.370 nan 0.000 0.506 229 C N -1.771 117.144 119.300 -0.643 0.000 3.323 229 C HA 0.779 5.238 4.460 -0.000 0.000 0.324 229 C C -0.203 174.471 174.990 -0.528 0.000 1.428 229 C CA -0.688 57.783 59.018 -0.912 0.000 1.368 229 C CB 1.498 28.054 27.740 -1.973 0.000 1.731 229 C HN -0.021 nan 8.230 nan 0.000 0.455 230 T N 1.842 116.127 114.554 -0.448 0.000 2.824 230 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 230 T C -0.255 174.269 174.700 -0.292 0.000 0.995 230 T CA 0.006 61.908 62.100 -0.329 0.000 1.009 230 T CB 1.436 70.112 68.868 -0.320 0.000 0.955 230 T HN 0.882 nan 8.240 nan 0.000 0.452 231 T N 3.327 117.721 114.554 -0.267 0.000 2.829 231 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 231 T C -0.246 174.288 174.700 -0.277 0.000 0.999 231 T CA -0.520 61.443 62.100 -0.228 0.000 0.983 231 T CB 0.739 69.498 68.868 -0.182 0.000 0.968 231 T HN 0.409 nan 8.240 nan 0.000 0.446 232 I N 2.111 122.543 120.570 -0.231 0.000 2.530 232 I HA 0.363 4.533 4.170 -0.000 0.000 0.297 232 I C -0.141 175.813 176.117 -0.272 0.000 1.011 232 I CA -0.925 60.163 61.300 -0.354 0.000 1.107 232 I CB 1.828 39.573 38.000 -0.425 0.000 1.285 232 I HN 0.616 nan 8.210 nan 0.000 0.436 233 H N 5.027 123.881 119.070 -0.361 0.000 2.504 233 H HA 0.396 4.952 4.556 -0.000 0.000 0.322 233 H C -1.358 173.789 175.328 -0.302 0.000 1.055 233 H CA -0.611 55.305 56.048 -0.220 0.000 1.231 233 H CB 1.222 30.918 29.762 -0.111 0.000 1.417 233 H HN 0.368 nan 8.280 nan 0.000 0.472 234 Y N 1.551 121.946 120.300 0.159 0.000 2.487 234 Y HA 0.261 4.811 4.550 -0.000 0.000 0.337 234 Y C 0.116 176.035 175.900 0.033 0.000 1.076 234 Y CA -0.803 57.330 58.100 0.056 0.000 1.115 234 Y CB 1.468 39.960 38.460 0.053 0.000 1.235 234 Y HN 0.600 nan 8.280 nan 0.000 0.468 235 N N 0.789 119.555 118.700 0.111 0.000 2.258 235 N HA 0.383 5.122 4.740 -0.000 0.000 0.299 235 N C -2.041 173.409 175.510 -0.100 0.000 1.047 235 N CA -0.816 52.275 53.050 0.068 0.000 0.814 235 N CB 1.679 40.195 38.487 0.048 0.000 1.413 235 N HN 0.408 nan 8.380 nan 0.000 0.478 236 Y N 1.637 121.965 120.300 0.047 0.000 2.331 236 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 236 Y C 0.719 176.563 175.900 -0.093 0.000 0.976 236 Y CA -0.794 57.303 58.100 -0.005 0.000 1.137 236 Y CB 1.262 39.714 38.460 -0.014 0.000 1.172 236 Y HN 0.450 nan 8.280 nan 0.000 0.478 237 M N 1.925 121.517 119.600 -0.014 0.000 2.505 237 M HA 0.184 4.664 4.480 -0.000 0.000 0.230 237 M C -0.561 175.550 176.300 -0.314 0.000 1.153 237 M CA 0.268 55.481 55.300 -0.145 0.000 0.997 237 M CB -0.894 31.650 32.600 -0.094 0.000 1.606 237 M HN 0.502 nan 8.290 nan 0.000 0.481 238 C N -0.725 118.431 119.300 -0.240 0.000 3.086 238 C HA 0.548 5.008 4.460 -0.000 0.000 0.311 238 C C -0.382 174.500 174.990 -0.180 0.000 1.260 238 C CA -1.055 57.810 59.018 -0.256 0.000 1.426 238 C CB 1.665 29.400 27.740 -0.010 0.000 1.826 238 C HN 0.372 nan 8.230 nan 0.000 0.474 239 Y N 1.017 121.308 120.300 -0.015 0.000 2.326 239 Y HA 0.144 4.694 4.550 -0.000 0.000 0.333 239 Y C 1.785 177.672 175.900 -0.023 0.000 1.240 239 Y CA 0.479 58.564 58.100 -0.025 0.000 1.365 239 Y CB 0.787 39.258 38.460 0.017 0.000 1.289 239 Y HN 0.745 nan 8.280 nan 0.000 0.548 240 S N 0.188 115.936 115.700 0.080 0.000 2.419 240 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 240 S C 1.820 176.489 174.600 0.116 0.000 1.016 240 S CA 1.496 59.727 58.200 0.051 0.000 0.974 240 S CB -0.366 62.812 63.200 -0.037 0.000 0.786 240 S HN 0.763 nan 8.310 nan 0.000 0.492 241 S N -0.394 115.383 115.700 0.128 0.000 2.593 241 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 241 S C 0.636 175.309 174.600 0.121 0.000 0.966 241 S CA -0.388 57.875 58.200 0.105 0.000 0.914 241 S CB -0.800 62.434 63.200 0.056 0.000 0.776 241 S HN 0.376 nan 8.310 nan 0.000 0.523 242 C N 4.610 124.022 119.300 0.187 0.000 2.517 242 C HA 0.183 4.643 4.460 -0.000 0.000 0.403 242 C C 0.904 175.973 174.990 0.132 0.000 1.467 242 C CA -0.282 58.858 59.018 0.204 0.000 1.542 242 C CB -1.359 26.551 27.740 0.283 0.000 2.482 242 C HN 0.545 nan 8.230 nan 0.000 0.610 243 M N 3.283 122.943 119.600 0.099 0.000 2.238 243 M HA 0.237 4.717 4.480 -0.000 0.000 0.347 243 M C 1.426 177.767 176.300 0.069 0.000 1.173 243 M CA 0.853 56.190 55.300 0.062 0.000 1.147 243 M CB -0.418 32.205 32.600 0.037 0.000 1.547 243 M HN 1.066 nan 8.290 nan 0.000 0.455 244 G N 2.082 110.910 108.800 0.047 0.000 2.184 244 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 244 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 244 G C 0.459 175.401 174.900 0.070 0.000 0.975 244 G CA 0.527 45.656 45.100 0.048 0.000 0.642 244 G HN 1.055 nan 8.290 nan 0.000 0.536 245 G N -1.218 107.636 108.800 0.091 0.000 3.387 245 G HA2 0.548 4.508 3.960 -0.000 0.000 0.194 245 G HA3 0.548 4.508 3.960 -0.000 0.000 0.194 245 G C 1.288 176.272 174.900 0.140 0.000 1.417 245 G CA 0.372 45.548 45.100 0.126 0.000 0.777 245 G HN 0.218 nan 8.290 nan 0.000 0.721 246 M N -0.123 119.586 119.600 0.182 0.000 2.267 246 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 246 M C 1.072 177.417 176.300 0.076 0.000 1.063 246 M CA 1.304 56.745 55.300 0.233 0.000 1.090 246 M CB -0.393 32.338 32.600 0.219 0.000 1.392 246 M HN 0.521 nan 8.290 nan 0.000 0.422 247 N N 0.990 119.725 118.700 0.058 0.000 2.727 247 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 247 N C -0.540 174.968 175.510 -0.003 0.000 1.048 247 N CA 0.892 53.946 53.050 0.007 0.000 0.714 247 N CB -0.511 37.939 38.487 -0.062 0.000 0.959 247 N HN 0.458 nan 8.380 nan 0.000 0.544 248 R N -3.435 117.095 120.500 0.051 0.000 3.963 248 R HA -0.244 4.096 4.340 -0.000 0.000 0.394 248 R C -0.594 175.738 176.300 0.054 0.000 1.131 248 R CA 1.388 57.529 56.100 0.069 0.000 1.059 248 R CB -1.445 28.884 30.300 0.049 0.000 1.614 248 R HN 0.436 nan 8.270 nan 0.000 0.546 249 R N 1.989 122.502 120.500 0.020 0.000 2.297 249 R HA 0.267 4.607 4.340 -0.000 0.000 0.308 249 R C -2.028 174.371 176.300 0.165 0.000 1.029 249 R CA -1.687 54.416 56.100 0.005 0.000 0.929 249 R CB 0.676 30.789 30.300 -0.312 0.000 1.046 249 R HN -0.054 nan 8.270 nan 0.000 0.461 250 P HA 0.085 nan 4.420 nan 0.000 0.271 250 P C -0.523 176.871 177.300 0.158 0.000 1.218 250 P CA 0.023 63.199 63.100 0.127 0.000 0.780 250 P CB 0.737 32.477 31.700 0.067 0.000 0.901 251 I N -0.542 120.053 120.570 0.042 0.000 2.957 251 I HA 0.633 4.803 4.170 -0.000 0.000 0.310 251 I C -0.902 175.152 176.117 -0.105 0.000 1.063 251 I CA -1.647 59.619 61.300 -0.057 0.000 1.033 251 I CB 1.931 39.831 38.000 -0.167 0.000 1.230 251 I HN 0.099 nan 8.210 nan 0.000 0.447 252 L N 1.659 122.796 121.223 -0.144 0.000 2.354 252 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 252 L C -0.474 176.226 176.870 -0.284 0.000 1.005 252 L CA -0.576 54.148 54.840 -0.192 0.000 0.819 252 L CB 2.281 44.272 42.059 -0.114 0.000 1.311 252 L HN 0.643 nan 8.230 nan 0.000 0.423 253 T N 3.163 117.404 114.554 -0.522 0.000 2.771 253 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 253 T C -0.199 174.239 174.700 -0.437 0.000 0.982 253 T CA -0.226 61.547 62.100 -0.546 0.000 0.978 253 T CB 0.915 69.251 68.868 -0.885 0.000 0.930 253 T HN 0.249 nan 8.240 nan 0.000 0.447 254 I N 4.534 124.980 120.570 -0.205 0.000 2.339 254 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 254 I C -0.432 175.691 176.117 0.010 0.000 0.994 254 I CA -0.830 60.433 61.300 -0.061 0.000 1.191 254 I CB 1.149 39.134 38.000 -0.025 0.000 1.343 254 I HN 0.324 nan 8.210 nan 0.000 0.458 255 I N 5.696 126.349 120.570 0.140 0.000 2.354 255 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 255 I C 0.268 176.536 176.117 0.252 0.000 0.989 255 I CA -0.335 61.098 61.300 0.223 0.000 1.188 255 I CB 1.558 39.792 38.000 0.390 0.000 1.342 255 I HN 0.541 nan 8.210 nan 0.000 0.457 256 T N 4.154 118.780 114.554 0.119 0.000 2.841 256 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 256 T C -0.626 173.969 174.700 -0.176 0.000 1.000 256 T CA -0.770 61.339 62.100 0.015 0.000 0.977 256 T CB 2.230 71.107 68.868 0.016 0.000 0.979 256 T HN 0.268 nan 8.240 nan 0.000 0.446 257 L N 2.463 123.425 121.223 -0.435 0.000 2.275 257 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 257 L C -0.329 176.386 176.870 -0.259 0.000 1.046 257 L CA 0.056 54.564 54.840 -0.552 0.000 0.805 257 L CB 0.530 41.976 42.059 -1.022 0.000 1.193 257 L HN 0.821 nan 8.230 nan 0.000 0.426 258 E N 2.051 122.142 120.200 -0.181 0.000 2.336 258 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 258 E C -1.293 175.250 176.600 -0.095 0.000 0.906 258 E CA -0.942 55.399 56.400 -0.098 0.000 0.781 258 E CB 1.540 31.202 29.700 -0.063 0.000 1.261 258 E HN 0.670 nan 8.360 nan 0.000 0.436 259 D N -0.203 120.163 120.400 -0.056 0.000 2.447 259 D HA -0.018 4.622 4.640 -0.000 0.000 0.265 259 D C 0.979 177.254 176.300 -0.041 0.000 1.250 259 D CA -0.415 53.555 54.000 -0.050 0.000 1.046 259 D CB 0.330 41.120 40.800 -0.017 0.000 1.095 259 D HN 0.343 nan 8.370 nan 0.000 0.555 260 S N -1.282 114.398 115.700 -0.033 0.000 2.469 260 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 260 S C 1.532 176.119 174.600 -0.020 0.000 0.998 260 S CA 0.783 58.967 58.200 -0.026 0.000 0.957 260 S CB -0.560 62.627 63.200 -0.021 0.000 0.764 260 S HN 0.369 nan 8.310 nan 0.000 0.514 261 S N 0.281 115.970 115.700 -0.017 0.000 2.524 261 S HA 0.461 4.931 4.470 -0.000 0.000 0.216 261 S C 1.442 176.032 174.600 -0.016 0.000 0.987 261 S CA 0.365 58.557 58.200 -0.014 0.000 0.909 261 S CB 0.199 63.393 63.200 -0.009 0.000 0.781 261 S HN 1.035 nan 8.310 nan 0.000 0.521 262 G N 2.058 110.846 108.800 -0.020 0.000 2.159 262 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 262 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 262 G C -0.247 174.643 174.900 -0.018 0.000 0.986 262 G CA -0.561 44.526 45.100 -0.021 0.000 0.651 262 G HN 0.420 nan 8.290 nan 0.000 0.523 263 N N 0.191 118.883 118.700 -0.013 0.000 2.508 263 N HA 0.376 5.116 4.740 -0.000 0.000 0.264 263 N C 0.309 175.820 175.510 0.002 0.000 1.216 263 N CA -0.347 52.701 53.050 -0.004 0.000 0.943 263 N CB 1.524 40.013 38.487 0.004 0.000 1.113 263 N HN 0.337 nan 8.380 nan 0.000 0.447 264 L N 1.931 123.162 121.223 0.012 0.000 2.462 264 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 264 L C 0.698 177.633 176.870 0.109 0.000 1.166 264 L CA 0.513 55.378 54.840 0.042 0.000 0.880 264 L CB 0.142 42.218 42.059 0.029 0.000 1.142 264 L HN 0.550 nan 8.230 nan 0.000 0.473 265 L N 4.401 125.681 121.223 0.096 0.000 2.685 265 L HA 0.517 4.857 4.340 -0.000 0.000 0.235 265 L C 0.823 177.785 176.870 0.152 0.000 1.070 265 L CA 0.294 55.217 54.840 0.139 0.000 0.888 265 L CB 0.286 42.370 42.059 0.042 0.000 1.203 265 L HN 0.797 nan 8.230 nan 0.000 0.499 266 G N 0.013 108.875 108.800 0.102 0.000 2.579 266 G HA2 0.541 4.501 3.960 -0.000 0.000 0.292 266 G HA3 0.541 4.501 3.960 -0.000 0.000 0.292 266 G C -1.947 173.108 174.900 0.258 0.000 1.484 266 G CA -0.490 44.714 45.100 0.173 0.000 0.813 266 G HN -0.105 nan 8.290 nan 0.000 0.515 267 R N 0.398 121.185 120.500 0.479 0.000 2.604 267 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 267 R C -2.286 174.263 176.300 0.415 0.000 1.052 267 R CA -0.613 55.741 56.100 0.424 0.000 0.902 267 R CB 2.563 33.039 30.300 0.292 0.000 1.233 267 R HN 0.602 nan 8.270 nan 0.000 0.455 268 D N 0.252 120.877 120.400 0.375 0.000 2.643 268 D HA 0.538 5.178 4.640 -0.000 0.000 0.283 268 D C -1.724 174.729 176.300 0.255 0.000 1.242 268 D CA 0.051 54.204 54.000 0.256 0.000 0.863 268 D CB 2.432 43.316 40.800 0.140 0.000 1.382 268 D HN 0.608 nan 8.370 nan 0.000 0.444 269 S N -0.478 115.383 115.700 0.268 0.000 2.587 269 S HA 0.821 5.291 4.470 -0.000 0.000 0.269 269 S C -1.438 173.382 174.600 0.366 0.000 1.154 269 S CA -0.962 57.369 58.200 0.218 0.000 0.824 269 S CB 1.320 64.567 63.200 0.080 0.000 1.118 269 S HN 0.600 nan 8.310 nan 0.000 0.462 270 F N -1.279 118.752 119.950 0.135 0.000 2.678 270 F HA 0.782 5.309 4.527 -0.000 0.000 0.308 270 F C -0.724 175.098 175.800 0.036 0.000 1.118 270 F CA -0.969 57.102 58.000 0.118 0.000 0.959 270 F CB 1.014 40.121 39.000 0.179 0.000 1.305 270 F HN 0.852 nan 8.300 nan 0.000 0.443 271 E N 1.316 121.586 120.200 0.116 0.000 2.349 271 E HA 0.666 5.016 4.350 -0.000 0.000 0.262 271 E C -1.557 175.019 176.600 -0.040 0.000 1.088 271 E CA -0.701 55.674 56.400 -0.042 0.000 0.899 271 E CB 1.625 31.289 29.700 -0.060 0.000 1.044 271 E HN 0.619 nan 8.360 nan 0.000 0.420 272 V N 2.614 122.431 119.914 -0.162 0.000 2.760 272 V HA 0.262 4.382 4.120 -0.000 0.000 0.309 272 V C -1.283 174.673 176.094 -0.230 0.000 1.077 272 V CA -0.781 61.373 62.300 -0.243 0.000 0.910 272 V CB 1.753 33.314 31.823 -0.437 0.000 1.008 272 V HN 0.732 nan 8.190 nan 0.000 0.424 273 H N 2.599 121.425 119.070 -0.407 0.000 2.906 273 H HA 0.654 5.210 4.556 -0.000 0.000 0.324 273 H C -1.284 173.962 175.328 -0.138 0.000 0.973 273 H CA -0.393 55.489 56.048 -0.277 0.000 1.321 273 H CB 1.729 31.258 29.762 -0.388 0.000 1.535 273 H HN 0.396 nan 8.280 nan 0.000 0.518 274 V N 6.418 126.091 119.914 -0.402 0.000 2.348 274 V HA 0.330 4.450 4.120 -0.000 0.000 0.270 274 V C 0.346 176.361 176.094 -0.132 0.000 1.037 274 V CA -0.233 61.949 62.300 -0.198 0.000 0.872 274 V CB -0.315 31.434 31.823 -0.124 0.000 1.002 274 V HN 0.991 nan 8.190 nan 0.000 0.464 275 C N 2.709 122.032 119.300 0.038 0.000 3.318 275 C HA 0.913 5.373 4.460 -0.000 0.000 0.329 275 C C 1.511 176.651 174.990 0.249 0.000 1.449 275 C CA -0.117 58.978 59.018 0.128 0.000 1.397 275 C CB 1.358 29.149 27.740 0.085 0.000 1.810 275 C HN 0.790 nan 8.230 nan 0.000 0.449 276 A N -0.648 122.246 122.820 0.123 0.000 1.897 276 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 276 A C 1.207 178.857 177.584 0.110 0.000 1.181 276 A CA 1.755 53.861 52.037 0.115 0.000 0.620 276 A CB -0.627 18.371 19.000 -0.004 0.000 0.821 276 A HN 1.385 nan 8.150 nan 0.000 0.443 277 C N 0.207 119.565 119.300 0.097 0.000 3.003 277 C HA 0.565 5.025 4.460 -0.000 0.000 0.241 277 C C -1.699 173.342 174.990 0.085 0.000 1.224 277 C CA -1.743 57.321 59.018 0.077 0.000 1.560 277 C CB -0.080 27.686 27.740 0.043 0.000 1.768 277 C HN 0.314 nan 8.230 nan 0.000 0.440 278 P HA -0.115 nan 4.420 nan 0.000 0.216 278 P C 1.671 178.947 177.300 -0.040 0.000 1.157 278 P CA 2.329 65.511 63.100 0.137 0.000 0.880 278 P CB 0.119 31.922 31.700 0.172 0.000 0.791 279 G N -0.350 108.433 108.800 -0.029 0.000 2.446 279 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 279 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 279 G C 1.734 176.560 174.900 -0.125 0.000 1.168 279 G CA 0.937 45.990 45.100 -0.079 0.000 0.771 279 G HN 0.237 nan 8.290 nan 0.000 0.551 280 R N 0.301 120.754 120.500 -0.079 0.000 2.066 280 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 280 R C 2.095 178.319 176.300 -0.127 0.000 1.131 280 R CA 1.740 57.793 56.100 -0.078 0.000 0.955 280 R CB -0.329 29.952 30.300 -0.031 0.000 0.851 280 R HN 0.203 nan 8.270 nan 0.000 0.432 281 D N -0.030 120.294 120.400 -0.127 0.000 2.117 281 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 281 D C 1.921 177.906 176.300 -0.525 0.000 0.987 281 D CA 1.183 55.088 54.000 -0.158 0.000 0.829 281 D CB -0.214 40.651 40.800 0.110 0.000 0.961 281 D HN 0.268 nan 8.370 nan 0.000 0.460 282 R N 0.636 120.587 120.500 -0.915 0.000 2.073 282 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 282 R C 2.207 178.227 176.300 -0.465 0.000 1.134 282 R CA 1.009 56.435 56.100 -1.123 0.000 0.952 282 R CB 0.064 29.807 30.300 -0.929 0.000 0.850 282 R HN 0.052 nan 8.270 nan 0.000 0.433 283 R N -0.448 119.873 120.500 -0.298 0.000 2.083 283 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 283 R C 2.294 178.513 176.300 -0.135 0.000 1.137 283 R CA 2.201 58.199 56.100 -0.169 0.000 0.951 283 R CB -0.430 29.800 30.300 -0.117 0.000 0.851 283 R HN 0.303 nan 8.270 nan 0.000 0.434 284 T N 0.754 115.228 114.554 -0.134 0.000 2.622 284 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 284 T C 1.567 176.222 174.700 -0.075 0.000 1.047 284 T CA 1.567 63.616 62.100 -0.086 0.000 1.159 284 T CB -0.199 68.629 68.868 -0.066 0.000 0.863 284 T HN 0.385 nan 8.240 nan 0.000 0.422 285 E N 0.727 120.875 120.200 -0.088 0.000 2.118 285 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 285 E C 2.338 178.916 176.600 -0.037 0.000 0.992 285 E CA 0.993 57.373 56.400 -0.032 0.000 0.804 285 E CB -0.110 29.625 29.700 0.059 0.000 0.741 285 E HN 0.596 nan 8.360 nan 0.000 0.458 286 E N 0.374 120.529 120.200 -0.075 0.000 2.208 286 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 286 E C 1.940 178.512 176.600 -0.046 0.000 0.988 286 E CA 0.652 57.017 56.400 -0.059 0.000 0.828 286 E CB 0.101 29.753 29.700 -0.082 0.000 0.763 286 E HN 0.090 nan 8.360 nan 0.000 0.478 287 E N 1.467 121.637 120.200 -0.050 0.000 2.072 287 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 287 E C 1.614 178.198 176.600 -0.028 0.000 0.982 287 E CA 1.164 57.541 56.400 -0.038 0.000 0.803 287 E CB -0.121 29.555 29.700 -0.039 0.000 0.755 287 E HN 0.100 nan 8.360 nan 0.000 0.453 288 N N 0.586 119.270 118.700 -0.026 0.000 2.166 288 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 288 N C 1.924 177.425 175.510 -0.015 0.000 1.019 288 N CA 0.922 53.961 53.050 -0.018 0.000 0.856 288 N CB -0.426 38.051 38.487 -0.016 0.000 0.993 288 N HN 0.247 nan 8.380 nan 0.000 0.426 289 L N 0.919 122.133 121.223 -0.015 0.000 2.042 289 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 289 L C 1.602 178.465 176.870 -0.012 0.000 1.076 289 L CA 0.797 55.630 54.840 -0.012 0.000 0.749 289 L CB -0.034 42.017 42.059 -0.013 0.000 0.893 289 L HN 0.179 nan 8.230 nan 0.000 0.432 290 R N 0.000 120.491 120.500 -0.015 0.000 2.786 290 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 290 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 290 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535