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 1tsr_1_C DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENL 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.594 174.600 -0.011 0.000 1.055 95 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 95 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 96 S N 0.755 116.455 115.700 0.001 0.000 2.517 96 S HA 0.298 4.768 4.470 -0.000 0.000 0.214 96 S C 0.531 175.140 174.600 0.015 0.000 0.991 96 S CA 0.504 58.710 58.200 0.010 0.000 0.906 96 S CB 0.446 63.656 63.200 0.016 0.000 0.789 96 S HN 1.679 nan 8.310 nan 0.000 0.513 97 V N 1.402 121.322 119.914 0.010 0.000 2.595 97 V HA 0.462 4.582 4.120 -0.000 0.000 0.269 97 V C -3.073 173.023 176.094 0.004 0.000 0.982 97 V CA -2.196 60.112 62.300 0.012 0.000 0.873 97 V CB 0.994 32.830 31.823 0.022 0.000 1.051 97 V HN 0.077 nan 8.190 nan 0.000 0.466 98 P HA 0.042 nan 4.420 nan 0.000 0.264 98 P C 0.430 177.729 177.300 -0.002 0.000 1.173 98 P CA 0.784 63.881 63.100 -0.005 0.000 0.761 98 P CB 0.635 32.331 31.700 -0.006 0.000 0.794 99 S N 1.717 117.414 115.700 -0.005 0.000 2.568 99 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 99 S C 0.978 175.584 174.600 0.009 0.000 1.338 99 S CA -0.337 57.863 58.200 -0.001 0.000 1.045 99 S CB 0.059 63.252 63.200 -0.011 0.000 0.873 99 S HN 0.512 nan 8.310 nan 0.000 0.516 100 Q N 2.401 122.210 119.800 0.015 0.000 2.155 100 Q HA 0.292 4.632 4.340 -0.000 0.000 0.220 100 Q C -0.175 175.851 176.000 0.044 0.000 0.819 100 Q CA -0.264 55.553 55.803 0.024 0.000 1.032 100 Q CB -0.284 28.459 28.738 0.008 0.000 1.151 100 Q HN 0.653 nan 8.270 nan 0.000 0.487 101 K N 1.844 122.271 120.400 0.045 0.000 2.401 101 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 101 K C -0.570 176.094 176.600 0.107 0.000 1.018 101 K CA 0.124 56.449 56.287 0.063 0.000 0.981 101 K CB 0.661 33.190 32.500 0.048 0.000 0.933 101 K HN -0.042 nan 8.250 nan 0.000 0.477 102 T N 3.783 118.404 114.554 0.111 0.000 2.870 102 T HA 0.045 4.395 4.350 -0.000 0.000 0.300 102 T C -0.933 173.898 174.700 0.219 0.000 0.989 102 T CA 0.310 62.492 62.100 0.136 0.000 1.139 102 T CB 0.076 68.996 68.868 0.086 0.000 0.920 102 T HN 0.485 nan 8.240 nan 0.000 0.537 103 Y N 2.230 122.575 120.300 0.076 0.000 2.325 103 Y HA 0.244 4.794 4.550 -0.000 0.000 0.336 103 Y C 0.898 176.879 175.900 0.135 0.000 1.130 103 Y CA -0.680 57.472 58.100 0.088 0.000 1.264 103 Y CB 0.635 39.148 38.460 0.088 0.000 1.128 103 Y HN 0.653 nan 8.280 nan 0.000 0.469 104 Q N 3.862 123.594 119.800 -0.113 0.000 2.226 104 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 104 Q C 1.442 177.306 176.000 -0.226 0.000 0.975 104 Q CA 1.011 56.766 55.803 -0.080 0.000 0.866 104 Q CB 0.027 28.726 28.738 -0.064 0.000 0.915 104 Q HN 1.004 nan 8.270 nan 0.000 0.440 105 G N 0.773 109.085 108.800 -0.813 0.000 2.668 105 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.266 105 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.266 105 G C 0.691 175.378 174.900 -0.355 0.000 1.328 105 G CA 0.433 44.981 45.100 -0.920 0.000 0.911 105 G HN 0.490 nan 8.290 nan 0.000 0.567 106 S N -1.624 113.907 115.700 -0.281 0.000 2.462 106 S HA -0.153 4.317 4.470 -0.000 0.000 0.243 106 S C 1.692 175.965 174.600 -0.546 0.000 1.003 106 S CA 2.486 60.444 58.200 -0.403 0.000 0.970 106 S CB -0.299 62.632 63.200 -0.449 0.000 0.762 106 S HN 0.772 nan 8.310 nan 0.000 0.510 107 Y N 1.300 121.559 120.300 -0.068 0.000 2.458 107 Y HA 0.459 5.009 4.550 -0.000 0.000 0.256 107 Y C 1.739 177.641 175.900 0.004 0.000 1.159 107 Y CA -0.431 57.641 58.100 -0.046 0.000 1.261 107 Y CB -0.115 38.284 38.460 -0.101 0.000 1.119 107 Y HN 0.343 nan 8.280 nan 0.000 0.524 108 G N 1.080 109.930 108.800 0.082 0.000 2.273 108 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 108 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 108 G C -0.111 174.891 174.900 0.171 0.000 1.047 108 G CA -0.199 44.951 45.100 0.083 0.000 0.869 108 G HN 0.293 nan 8.290 nan 0.000 0.502 109 F N 0.889 120.854 119.950 0.024 0.000 2.571 109 F HA 0.655 5.182 4.527 -0.000 0.000 0.384 109 F C 0.673 176.502 175.800 0.049 0.000 1.058 109 F CA -0.560 57.463 58.000 0.037 0.000 1.200 109 F CB 0.512 39.524 39.000 0.021 0.000 1.077 109 F HN 0.284 nan 8.300 nan 0.000 0.558 110 R N 4.297 124.622 120.500 -0.290 0.000 2.888 110 R HA 0.692 5.032 4.340 -0.000 0.000 0.264 110 R C -1.595 174.466 176.300 -0.397 0.000 1.045 110 R CA -0.873 55.037 56.100 -0.316 0.000 0.962 110 R CB 1.551 31.793 30.300 -0.097 0.000 1.210 110 R HN 0.701 nan 8.270 nan 0.000 0.479 111 L N 0.346 121.354 121.223 -0.359 0.000 2.354 111 L HA 0.794 5.134 4.340 -0.000 0.000 0.269 111 L C 0.202 176.765 176.870 -0.511 0.000 1.005 111 L CA -0.966 53.622 54.840 -0.419 0.000 0.819 111 L CB 2.332 44.102 42.059 -0.483 0.000 1.311 111 L HN 0.762 nan 8.230 nan 0.000 0.423 112 G N 0.992 109.444 108.800 -0.580 0.000 2.537 112 G HA2 0.795 4.755 3.960 -0.000 0.000 0.308 112 G HA3 0.795 4.755 3.960 -0.000 0.000 0.308 112 G C -1.727 172.595 174.900 -0.964 0.000 1.237 112 G CA -0.275 44.513 45.100 -0.519 0.000 0.968 112 G HN 0.256 nan 8.290 nan 0.000 0.481 113 F N -0.802 118.958 119.950 -0.316 0.000 2.619 113 F HA 0.479 5.006 4.527 -0.000 0.000 0.308 113 F C 0.073 175.688 175.800 -0.309 0.000 1.097 113 F CA -0.739 57.025 58.000 -0.393 0.000 0.953 113 F CB 1.935 40.423 39.000 -0.852 0.000 1.287 113 F HN 0.344 nan 8.300 nan 0.000 0.446 114 L N 2.237 123.491 121.223 0.051 0.000 2.444 114 L HA 0.128 4.468 4.340 -0.000 0.000 0.251 114 L C 0.205 177.005 176.870 -0.117 0.000 1.247 114 L CA 0.349 55.231 54.840 0.069 0.000 0.825 114 L CB 0.162 42.309 42.059 0.147 0.000 1.129 114 L HN 0.499 nan 8.230 nan 0.000 0.527 115 H N 0.027 119.169 119.070 0.120 0.000 2.791 115 H HA 0.414 4.970 4.556 -0.000 0.000 0.272 115 H C -1.002 174.370 175.328 0.072 0.000 1.188 115 H CA -0.574 55.534 56.048 0.100 0.000 1.436 115 H CB 0.614 30.424 29.762 0.081 0.000 1.467 115 H HN 0.451 nan 8.280 nan 0.000 0.500 116 S N 1.205 116.988 115.700 0.139 0.000 2.566 116 S HA 0.604 5.074 4.470 -0.000 0.000 0.298 116 S C 0.847 175.474 174.600 0.044 0.000 1.083 116 S CA -0.868 57.384 58.200 0.087 0.000 0.978 116 S CB 2.470 65.714 63.200 0.074 0.000 1.073 116 S HN 0.641 nan 8.310 nan 0.000 0.491 117 G N 0.407 109.220 108.800 0.021 0.000 2.509 117 G HA2 0.419 4.379 3.960 -0.000 0.000 0.269 117 G HA3 0.419 4.379 3.960 -0.000 0.000 0.269 117 G C 0.565 175.435 174.900 -0.050 0.000 1.416 117 G CA -0.115 44.977 45.100 -0.013 0.000 1.052 117 G HN 0.826 nan 8.290 nan 0.000 0.542 118 T N -2.042 112.468 114.554 -0.073 0.000 3.406 118 T HA 0.531 4.881 4.350 -0.000 0.000 0.244 118 T C 0.742 175.397 174.700 -0.075 0.000 0.949 118 T CA 0.273 62.309 62.100 -0.108 0.000 0.926 118 T CB -0.526 68.256 68.868 -0.142 0.000 1.089 118 T HN 0.768 nan 8.240 nan 0.000 0.604 119 A N 1.134 123.928 122.820 -0.045 0.000 2.386 119 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 119 A C 1.476 179.045 177.584 -0.025 0.000 1.082 119 A CA -0.590 51.431 52.037 -0.027 0.000 0.789 119 A CB 0.433 19.427 19.000 -0.009 0.000 1.025 119 A HN 0.468 nan 8.150 nan 0.000 0.490 120 K N 0.627 121.017 120.400 -0.016 0.000 2.097 120 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 120 K C 2.101 178.705 176.600 0.005 0.000 1.050 120 K CA 1.625 57.907 56.287 -0.008 0.000 0.938 120 K CB -0.085 32.413 32.500 -0.003 0.000 0.718 120 K HN 0.882 nan 8.250 nan 0.000 0.442 121 S N 0.729 116.434 115.700 0.008 0.000 2.595 121 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 121 S C 0.786 175.400 174.600 0.023 0.000 0.974 121 S CA 0.274 58.484 58.200 0.016 0.000 0.942 121 S CB -0.580 62.629 63.200 0.015 0.000 0.766 121 S HN 0.109 nan 8.310 nan 0.000 0.536 122 V N 0.158 120.083 119.914 0.017 0.000 2.320 122 V HA 0.441 4.561 4.120 -0.000 0.000 0.265 122 V C 1.094 177.210 176.094 0.036 0.000 1.048 122 V CA -0.125 62.191 62.300 0.026 0.000 0.865 122 V CB 0.143 31.974 31.823 0.014 0.000 1.043 122 V HN 0.266 nan 8.190 nan 0.000 0.474 123 T N 3.810 118.397 114.554 0.055 0.000 2.708 123 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 123 T C 0.780 175.538 174.700 0.097 0.000 1.037 123 T CA 2.039 64.182 62.100 0.073 0.000 1.146 123 T CB -0.044 68.869 68.868 0.075 0.000 0.865 123 T HN 0.923 nan 8.240 nan 0.000 0.435 124 C N 1.337 120.701 119.300 0.107 0.000 2.455 124 C HA 0.769 5.229 4.460 -0.000 0.000 0.320 124 C C -0.435 174.626 174.990 0.118 0.000 1.226 124 C CA -0.406 58.694 59.018 0.137 0.000 1.569 124 C CB 1.041 28.882 27.740 0.169 0.000 2.200 124 C HN 0.421 nan 8.230 nan 0.000 0.491 125 T N 4.099 118.734 114.554 0.134 0.000 3.193 125 T HA 0.443 4.793 4.350 -0.000 0.000 0.332 125 T C -1.959 172.830 174.700 0.149 0.000 1.208 125 T CA -0.220 61.940 62.100 0.099 0.000 1.080 125 T CB 0.970 69.840 68.868 0.003 0.000 1.180 125 T HN 0.746 nan 8.240 nan 0.000 0.469 126 Y N 3.744 123.999 120.300 -0.075 0.000 2.330 126 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 126 Y C 0.106 175.933 175.900 -0.121 0.000 1.036 126 Y CA -0.774 57.196 58.100 -0.216 0.000 1.125 126 Y CB 1.559 39.744 38.460 -0.458 0.000 1.194 126 Y HN 0.572 nan 8.280 nan 0.000 0.469 127 S N 8.547 123.735 115.700 -0.853 0.000 2.474 127 S HA 0.361 4.831 4.470 -0.000 0.000 0.320 127 S C -2.012 172.067 174.600 -0.868 0.000 1.067 127 S CA -1.693 56.153 58.200 -0.590 0.000 1.127 127 S CB 0.835 63.943 63.200 -0.154 0.000 0.971 127 S HN 0.625 nan 8.310 nan 0.000 0.472 128 P HA -0.082 nan 4.420 nan 0.000 0.218 128 P C 1.320 178.516 177.300 -0.174 0.000 1.148 128 P CA 1.422 64.335 63.100 -0.312 0.000 0.822 128 P CB 0.011 31.685 31.700 -0.043 0.000 0.784 129 A N -1.023 121.705 122.820 -0.152 0.000 1.929 129 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 129 A C 2.031 179.570 177.584 -0.075 0.000 1.176 129 A CA 1.206 53.194 52.037 -0.082 0.000 0.628 129 A CB -1.254 17.710 19.000 -0.060 0.000 0.816 129 A HN 0.124 nan 8.150 nan 0.000 0.444 130 L N -0.363 120.795 121.223 -0.109 0.000 2.554 130 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 130 L C 1.042 177.851 176.870 -0.102 0.000 1.104 130 L CA 0.635 55.430 54.840 -0.076 0.000 0.866 130 L CB -0.674 41.368 42.059 -0.027 0.000 1.047 130 L HN 0.655 nan 8.230 nan 0.000 0.468 131 N N 0.764 119.353 118.700 -0.185 0.000 2.710 131 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 131 N C 0.129 175.628 175.510 -0.018 0.000 1.059 131 N CA 0.483 53.481 53.050 -0.088 0.000 0.720 131 N CB -0.347 38.192 38.487 0.086 0.000 0.983 131 N HN 0.341 nan 8.380 nan 0.000 0.544 132 K N 0.957 121.236 120.400 -0.201 0.000 2.371 132 K HA 0.492 4.811 4.320 -0.000 0.000 0.251 132 K C -0.598 175.892 176.600 -0.183 0.000 0.934 132 K CA -0.823 55.373 56.287 -0.151 0.000 0.798 132 K CB 1.421 33.769 32.500 -0.253 0.000 1.204 132 K HN 0.238 nan 8.250 nan 0.000 0.427 133 M N 5.252 124.817 119.600 -0.057 0.000 2.294 133 M HA 0.453 4.933 4.480 -0.000 0.000 0.335 133 M C -1.738 174.533 176.300 -0.048 0.000 1.079 133 M CA -0.608 54.712 55.300 0.034 0.000 0.982 133 M CB 0.687 33.307 32.600 0.034 0.000 1.651 133 M HN 0.588 nan 8.290 nan 0.000 0.437 134 F N 4.065 123.986 119.950 -0.050 0.000 2.492 134 F HA 0.762 5.289 4.527 -0.000 0.000 0.327 134 F C 0.345 176.142 175.800 -0.006 0.000 1.079 134 F CA -0.790 57.186 58.000 -0.041 0.000 0.967 134 F CB 1.405 40.382 39.000 -0.040 0.000 1.169 134 F HN 0.896 nan 8.300 nan 0.000 0.472 135 C N 0.025 119.445 119.300 0.201 0.000 3.272 135 C HA 0.808 5.268 4.460 -0.000 0.000 0.363 135 C C -1.648 173.418 174.990 0.127 0.000 1.514 135 C CA -1.107 58.006 59.018 0.157 0.000 1.185 135 C CB 1.707 29.544 27.740 0.162 0.000 1.716 135 C HN 0.909 nan 8.230 nan 0.000 0.440 136 Q N 0.840 120.712 119.800 0.120 0.000 2.413 136 Q HA 0.696 5.035 4.340 -0.000 0.000 0.276 136 Q C -0.934 175.126 176.000 0.099 0.000 1.099 136 Q CA -0.836 55.026 55.803 0.097 0.000 0.814 136 Q CB 2.106 30.893 28.738 0.082 0.000 1.379 136 Q HN 0.793 nan 8.270 nan 0.000 0.436 137 L N 1.849 123.118 121.223 0.075 0.000 2.678 137 L HA -0.086 4.254 4.340 -0.000 0.000 0.285 137 L C 0.721 177.620 176.870 0.048 0.000 1.233 137 L CA 1.786 56.657 54.840 0.050 0.000 0.920 137 L CB 0.047 42.111 42.059 0.009 0.000 1.176 137 L HN 1.074 nan 8.230 nan 0.000 0.495 138 A N 1.924 124.776 122.820 0.053 0.000 3.661 138 A HA -0.283 4.037 4.320 -0.000 0.000 0.269 138 A C 1.022 178.650 177.584 0.073 0.000 1.056 138 A CA 1.721 53.786 52.037 0.046 0.000 1.159 138 A CB -1.807 17.197 19.000 0.007 0.000 1.105 138 A HN 0.719 nan 8.150 nan 0.000 0.907 139 K N -0.198 120.262 120.400 0.100 0.000 2.233 139 K HA 0.454 4.774 4.320 -0.000 0.000 0.239 139 K C 0.406 177.092 176.600 0.143 0.000 1.064 139 K CA 0.501 56.853 56.287 0.108 0.000 0.884 139 K CB 0.119 32.682 32.500 0.105 0.000 1.166 139 K HN 0.226 nan 8.250 nan 0.000 0.512 140 T N 0.859 115.497 114.554 0.139 0.000 2.743 140 T HA 0.203 4.552 4.350 -0.000 0.000 0.293 140 T C -0.838 174.000 174.700 0.229 0.000 0.945 140 T CA -0.294 61.908 62.100 0.170 0.000 1.030 140 T CB -0.064 68.879 68.868 0.125 0.000 0.912 140 T HN 0.416 nan 8.240 nan 0.000 0.483 141 C N 8.129 127.605 119.300 0.293 0.000 2.294 141 C HA 0.432 4.892 4.460 -0.000 0.000 0.319 141 C C -2.413 172.775 174.990 0.331 0.000 1.164 141 C CA -1.733 57.505 59.018 0.367 0.000 1.497 141 C CB 0.238 28.313 27.740 0.558 0.000 2.061 141 C HN 0.594 nan 8.230 nan 0.000 0.438 142 P HA 0.364 nan 4.420 nan 0.000 0.293 142 P C -0.711 176.659 177.300 0.117 0.000 1.313 142 P CA 0.007 63.185 63.100 0.130 0.000 0.787 142 P CB 1.129 32.909 31.700 0.132 0.000 0.910 143 V N 5.156 125.088 119.914 0.030 0.000 2.444 143 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 143 V C -0.004 176.016 176.094 -0.124 0.000 1.022 143 V CA -0.565 61.710 62.300 -0.041 0.000 0.850 143 V CB 1.592 33.538 31.823 0.204 0.000 0.992 143 V HN 0.401 nan 8.190 nan 0.000 0.426 144 Q N 4.465 124.136 119.800 -0.214 0.000 2.322 144 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 144 Q C -0.841 175.193 176.000 0.057 0.000 0.960 144 Q CA -0.389 55.390 55.803 -0.041 0.000 0.934 144 Q CB 1.309 30.155 28.738 0.182 0.000 1.200 144 Q HN 0.477 nan 8.270 nan 0.000 0.435 145 L N 3.553 124.824 121.223 0.081 0.000 2.328 145 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 145 L C -0.875 176.105 176.870 0.183 0.000 1.111 145 L CA 0.113 55.093 54.840 0.234 0.000 0.909 145 L CB -0.234 41.999 42.059 0.289 0.000 1.277 145 L HN 0.585 nan 8.230 nan 0.000 0.433 146 W N 3.825 125.160 121.300 0.059 0.000 2.375 146 W HA 0.623 5.283 4.660 -0.000 0.000 0.336 146 W C -0.548 176.044 176.519 0.122 0.000 1.160 146 W CA -0.405 56.971 57.345 0.052 0.000 1.266 146 W CB 2.080 31.520 29.460 -0.032 0.000 1.195 146 W HN 0.036 nan 8.180 nan 0.000 0.599 147 V N 2.944 123.026 119.914 0.280 0.000 3.147 147 V HA 0.097 4.217 4.120 -0.000 0.000 0.299 147 V C -0.178 176.032 176.094 0.193 0.000 1.302 147 V CA -0.373 62.063 62.300 0.226 0.000 1.015 147 V CB 2.548 34.430 31.823 0.099 0.000 1.086 147 V HN 0.486 nan 8.190 nan 0.000 0.437 148 D N 0.711 121.211 120.400 0.166 0.000 2.380 148 D HA 0.222 4.862 4.640 -0.000 0.000 0.212 148 D C 0.333 176.694 176.300 0.103 0.000 1.021 148 D CA 0.744 54.819 54.000 0.125 0.000 0.884 148 D CB 0.983 41.836 40.800 0.087 0.000 1.001 148 D HN 0.349 nan 8.370 nan 0.000 0.506 149 S N -0.496 115.285 115.700 0.136 0.000 2.521 149 S HA 0.303 4.773 4.470 -0.000 0.000 0.295 149 S C -0.432 174.311 174.600 0.239 0.000 1.098 149 S CA -0.469 57.830 58.200 0.165 0.000 0.999 149 S CB 2.093 65.359 63.200 0.111 0.000 1.034 149 S HN -0.164 nan 8.310 nan 0.000 0.483 150 T N 6.057 120.710 114.554 0.165 0.000 2.750 150 T HA 0.245 4.594 4.350 -0.000 0.000 0.286 150 T C -2.333 172.395 174.700 0.046 0.000 0.911 150 T CA -0.738 61.422 62.100 0.099 0.000 1.130 150 T CB -0.029 68.895 68.868 0.094 0.000 0.873 150 T HN 0.302 nan 8.240 nan 0.000 0.536 151 P HA 0.249 nan 4.420 nan 0.000 0.271 151 P C -2.506 174.643 177.300 -0.251 0.000 1.216 151 P CA -1.681 60.977 63.100 -0.737 0.000 0.776 151 P CB -0.268 30.709 31.700 -1.204 0.000 0.881 152 P HA 0.140 nan 4.420 nan 0.000 0.269 152 P C -2.413 174.862 177.300 -0.040 0.000 1.209 152 P CA -1.460 61.613 63.100 -0.044 0.000 0.776 152 P CB -1.148 30.548 31.700 -0.006 0.000 0.876 153 P HA 0.056 nan 4.420 nan 0.000 0.264 153 P C 0.933 178.222 177.300 -0.017 0.000 1.193 153 P CA 0.969 64.066 63.100 -0.006 0.000 0.763 153 P CB -0.022 31.674 31.700 -0.007 0.000 0.810 154 G N 1.474 110.264 108.800 -0.018 0.000 2.316 154 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 154 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 154 G C 0.370 175.251 174.900 -0.031 0.000 0.999 154 G CA -0.049 45.037 45.100 -0.023 0.000 0.649 154 G HN 0.647 nan 8.290 nan 0.000 0.489 155 T N 2.430 116.959 114.554 -0.042 0.000 2.908 155 T HA 0.476 4.826 4.350 -0.000 0.000 0.325 155 T C 0.507 175.190 174.700 -0.029 0.000 1.092 155 T CA 0.426 62.480 62.100 -0.076 0.000 1.125 155 T CB 0.659 69.418 68.868 -0.182 0.000 1.016 155 T HN 0.410 nan 8.240 nan 0.000 0.550 156 R N 0.473 120.938 120.500 -0.059 0.000 2.771 156 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 156 R C -1.626 174.644 176.300 -0.051 0.000 0.987 156 R CA -0.763 55.317 56.100 -0.033 0.000 0.908 156 R CB 2.217 32.495 30.300 -0.035 0.000 1.213 156 R HN 0.370 nan 8.270 nan 0.000 0.468 157 V N 2.586 122.497 119.914 -0.006 0.000 2.325 157 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 157 V C -0.015 176.115 176.094 0.060 0.000 1.016 157 V CA -0.804 61.511 62.300 0.024 0.000 0.818 157 V CB 1.216 33.096 31.823 0.095 0.000 1.019 157 V HN 0.600 nan 8.190 nan 0.000 0.434 158 R N 3.740 124.271 120.500 0.050 0.000 2.368 158 R HA 0.820 5.160 4.340 -0.000 0.000 0.302 158 R C -0.346 176.002 176.300 0.079 0.000 1.002 158 R CA -0.146 55.986 56.100 0.053 0.000 0.929 158 R CB 1.531 31.846 30.300 0.025 0.000 1.073 158 R HN 0.753 nan 8.270 nan 0.000 0.464 159 A N 4.941 127.797 122.820 0.061 0.000 2.355 159 A HA 0.693 5.013 4.320 -0.000 0.000 0.324 159 A C -1.024 176.543 177.584 -0.028 0.000 1.117 159 A CA -0.869 51.155 52.037 -0.022 0.000 0.785 159 A CB 1.646 20.527 19.000 -0.199 0.000 1.254 159 A HN 0.813 nan 8.150 nan 0.000 0.453 160 M N 1.704 121.268 119.600 -0.059 0.000 2.365 160 M HA 0.606 5.086 4.480 -0.000 0.000 0.287 160 M C -1.088 175.156 176.300 -0.093 0.000 1.154 160 M CA -0.399 54.871 55.300 -0.049 0.000 0.941 160 M CB 1.956 34.540 32.600 -0.027 0.000 1.704 160 M HN 1.001 nan 8.290 nan 0.000 0.479 161 A N 4.699 127.459 122.820 -0.100 0.000 2.303 161 A HA 0.897 5.217 4.320 -0.000 0.000 0.317 161 A C -0.900 176.572 177.584 -0.187 0.000 1.149 161 A CA -0.731 51.213 52.037 -0.155 0.000 0.822 161 A CB 0.705 19.615 19.000 -0.149 0.000 1.131 161 A HN 0.940 nan 8.150 nan 0.000 0.493 162 I N -1.432 119.006 120.570 -0.218 0.000 2.865 162 I HA 0.651 4.821 4.170 -0.000 0.000 0.302 162 I C -1.478 174.496 176.117 -0.238 0.000 1.140 162 I CA -0.975 60.218 61.300 -0.178 0.000 1.021 162 I CB 1.657 39.617 38.000 -0.067 0.000 1.233 162 I HN 0.611 nan 8.210 nan 0.000 0.427 163 Y N 3.465 123.754 120.300 -0.017 0.000 2.379 163 Y HA 0.199 4.749 4.550 -0.000 0.000 0.337 163 Y C 1.510 177.411 175.900 0.001 0.000 1.238 163 Y CA 0.147 58.244 58.100 -0.005 0.000 1.405 163 Y CB 0.958 39.444 38.460 0.044 0.000 1.310 163 Y HN 0.616 nan 8.280 nan 0.000 0.569 164 K N 0.952 121.453 120.400 0.169 0.000 2.044 164 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 164 K C -0.143 176.519 176.600 0.105 0.000 1.049 164 K CA 0.754 57.092 56.287 0.086 0.000 0.945 164 K CB 0.110 32.634 32.500 0.039 0.000 0.724 164 K HN 0.746 nan 8.250 nan 0.000 0.440 165 Q N 0.532 120.426 119.800 0.156 0.000 2.337 165 Q HA 0.017 4.357 4.340 -0.000 0.000 0.270 165 Q C 0.856 176.895 176.000 0.066 0.000 1.002 165 Q CA -0.146 55.721 55.803 0.108 0.000 0.888 165 Q CB 1.588 30.411 28.738 0.141 0.000 1.222 165 Q HN 0.032 nan 8.270 nan 0.000 0.400 166 S N 1.693 117.399 115.700 0.010 0.000 2.359 166 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 166 S C 1.692 176.257 174.600 -0.059 0.000 1.035 166 S CA 1.646 59.840 58.200 -0.010 0.000 1.018 166 S CB -0.112 63.078 63.200 -0.015 0.000 0.876 166 S HN 0.849 nan 8.310 nan 0.000 0.448 167 Q N -0.113 119.597 119.800 -0.150 0.000 2.376 167 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 167 Q C 0.724 176.456 176.000 -0.447 0.000 0.986 167 Q CA 1.583 57.209 55.803 -0.295 0.000 0.886 167 Q CB -0.357 28.175 28.738 -0.343 0.000 0.927 167 Q HN 0.667 nan 8.270 nan 0.000 0.457 168 H N -0.991 118.050 119.070 -0.048 0.000 2.827 168 H HA 0.260 4.816 4.556 -0.000 0.000 0.269 168 H C 1.765 177.105 175.328 0.020 0.000 1.031 168 H CA 0.069 56.054 56.048 -0.106 0.000 1.202 168 H CB 0.223 29.826 29.762 -0.266 0.000 1.511 168 H HN 0.226 nan 8.280 nan 0.000 0.517 169 M N 0.782 120.470 119.600 0.147 0.000 2.082 169 M HA -0.169 4.311 4.480 -0.000 0.000 0.258 169 M C 2.376 178.749 176.300 0.121 0.000 1.069 169 M CA 2.450 57.837 55.300 0.145 0.000 1.102 169 M CB -0.389 32.257 32.600 0.076 0.000 1.336 169 M HN 0.249 nan 8.290 nan 0.000 0.404 170 T N -2.336 112.263 114.554 0.076 0.000 3.007 170 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 170 T C 0.678 175.427 174.700 0.081 0.000 1.107 170 T CA 0.411 62.549 62.100 0.063 0.000 1.118 170 T CB -0.299 68.590 68.868 0.036 0.000 0.889 170 T HN 0.415 nan 8.240 nan 0.000 0.506 171 E N 1.611 121.876 120.200 0.109 0.000 2.259 171 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 171 E C -0.611 176.095 176.600 0.177 0.000 1.037 171 E CA -0.557 55.910 56.400 0.113 0.000 0.854 171 E CB 1.128 30.870 29.700 0.070 0.000 1.051 171 E HN 0.143 nan 8.360 nan 0.000 0.409 172 V N 4.456 124.426 119.914 0.094 0.000 2.673 172 V HA -0.035 4.084 4.120 -0.000 0.000 0.303 172 V C 0.267 176.394 176.094 0.054 0.000 1.046 172 V CA -0.254 62.058 62.300 0.019 0.000 1.126 172 V CB 1.114 32.888 31.823 -0.081 0.000 0.934 172 V HN 0.451 nan 8.190 nan 0.000 0.487 173 V N 7.290 127.167 119.914 -0.062 0.000 2.427 173 V HA 0.407 4.527 4.120 -0.000 0.000 0.268 173 V C 0.459 176.494 176.094 -0.098 0.000 1.046 173 V CA -0.212 62.023 62.300 -0.109 0.000 0.970 173 V CB 0.023 31.644 31.823 -0.336 0.000 1.001 173 V HN 1.034 nan 8.190 nan 0.000 0.476 174 R N 3.909 124.415 120.500 0.009 0.000 2.855 174 R HA 0.737 5.077 4.340 -0.000 0.000 0.266 174 R C -0.817 175.549 176.300 0.110 0.000 1.034 174 R CA -1.246 54.891 56.100 0.063 0.000 0.944 174 R CB 1.938 32.281 30.300 0.070 0.000 1.219 174 R HN 0.453 nan 8.270 nan 0.000 0.474 175 R N 0.247 120.832 120.500 0.142 0.000 2.615 175 R HA 0.242 4.582 4.340 -0.000 0.000 0.270 175 R C 0.450 176.836 176.300 0.142 0.000 1.081 175 R CA -0.496 55.688 56.100 0.140 0.000 1.154 175 R CB 0.339 30.723 30.300 0.140 0.000 1.063 175 R HN 0.802 nan 8.270 nan 0.000 0.519 176 C N 0.557 119.954 119.300 0.161 0.000 2.745 176 C HA 0.157 4.617 4.460 -0.000 0.000 0.387 176 C C -1.109 173.960 174.990 0.132 0.000 1.312 176 C CA -1.396 57.703 59.018 0.136 0.000 2.204 176 C CB 0.084 27.910 27.740 0.143 0.000 2.686 176 C HN 0.612 nan 8.230 nan 0.000 0.705 177 P HA -0.119 nan 4.420 nan 0.000 0.218 177 P C 1.492 178.876 177.300 0.140 0.000 1.149 177 P CA 1.831 64.989 63.100 0.097 0.000 0.817 177 P CB -0.406 31.330 31.700 0.060 0.000 0.785 178 H N -0.469 118.589 119.070 -0.020 0.000 2.280 178 H HA -0.192 4.364 4.556 -0.000 0.000 0.294 178 H C 1.883 177.181 175.328 -0.049 0.000 1.064 178 H CA 1.740 57.741 56.048 -0.079 0.000 1.208 178 H CB -0.503 29.141 29.762 -0.196 0.000 1.365 178 H HN 0.164 nan 8.280 nan 0.000 0.511 179 H N -0.406 118.627 119.070 -0.063 0.000 2.518 179 H HA -0.097 4.459 4.556 -0.000 0.000 0.292 179 H C 2.247 177.550 175.328 -0.042 0.000 1.068 179 H CA 0.879 56.836 56.048 -0.153 0.000 1.275 179 H CB 0.230 29.943 29.762 -0.083 0.000 1.375 179 H HN 0.483 nan 8.280 nan 0.000 0.563 180 E N 1.205 121.491 120.200 0.143 0.000 2.285 180 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 180 E C 0.874 177.519 176.600 0.075 0.000 0.997 180 E CA 0.268 56.730 56.400 0.103 0.000 0.845 180 E CB 0.255 30.018 29.700 0.104 0.000 0.782 180 E HN 0.608 nan 8.360 nan 0.000 0.491 181 R N -0.315 120.237 120.500 0.086 0.000 3.351 181 R HA 0.160 4.500 4.340 -0.000 0.000 0.296 181 R C 1.047 177.382 176.300 0.060 0.000 1.427 181 R CA 0.310 56.453 56.100 0.072 0.000 1.257 181 R CB -0.545 29.806 30.300 0.086 0.000 1.378 181 R HN 0.173 nan 8.270 nan 0.000 0.610 182 C N -4.764 114.562 119.300 0.043 0.000 4.712 182 C HA 0.186 4.646 4.460 -0.000 0.000 0.413 182 C C 0.383 175.383 174.990 0.017 0.000 0.881 182 C CA -0.496 58.541 59.018 0.031 0.000 2.306 182 C CB -0.101 27.660 27.740 0.035 0.000 2.657 182 C HN 0.270 nan 8.230 nan 0.000 0.360 183 S N 3.737 119.450 115.700 0.022 0.000 2.503 183 S HA 0.393 4.863 4.470 -0.000 0.000 0.317 183 S C 0.306 174.892 174.600 -0.023 0.000 1.162 183 S CA 1.002 59.201 58.200 -0.002 0.000 1.124 183 S CB -0.181 63.011 63.200 -0.014 0.000 1.207 183 S HN 0.818 nan 8.310 nan 0.000 0.538 184 D N -0.028 120.351 120.400 -0.034 0.000 2.523 184 D HA -0.010 4.630 4.640 -0.000 0.000 0.269 184 D C -0.017 176.246 176.300 -0.062 0.000 1.374 184 D CA -0.286 53.676 54.000 -0.062 0.000 0.820 184 D CB -0.699 40.063 40.800 -0.064 0.000 1.211 184 D HN 0.410 nan 8.370 nan 0.000 0.502 185 S N 1.719 117.394 115.700 -0.042 0.000 2.566 185 S HA 0.292 4.762 4.470 -0.000 0.000 0.280 185 S C 0.126 174.701 174.600 -0.041 0.000 1.343 185 S CA 0.236 58.416 58.200 -0.033 0.000 1.036 185 S CB 0.381 63.569 63.200 -0.019 0.000 0.866 185 S HN 0.428 nan 8.310 nan 0.000 0.526 186 D N -0.796 119.585 120.400 -0.031 0.000 3.061 186 D HA -0.083 4.557 4.640 -0.000 0.000 0.252 186 D C 0.783 177.057 176.300 -0.042 0.000 1.080 186 D CA 0.838 54.823 54.000 -0.025 0.000 0.871 186 D CB -1.720 39.075 40.800 -0.007 0.000 1.018 186 D HN 0.876 nan 8.370 nan 0.000 0.425 187 G N 0.506 109.281 108.800 -0.041 0.000 4.025 187 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.226 187 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.226 187 G C 1.368 176.229 174.900 -0.065 0.000 1.040 187 G CA 1.640 46.711 45.100 -0.048 0.000 0.662 187 G HN 0.661 nan 8.290 nan 0.000 0.766 188 L N -0.437 120.758 121.223 -0.046 0.000 2.162 188 L HA 0.404 4.744 4.340 -0.000 0.000 0.205 188 L C 1.853 178.537 176.870 -0.310 0.000 1.086 188 L CA 0.934 55.761 54.840 -0.022 0.000 0.778 188 L CB -1.908 40.250 42.059 0.164 0.000 0.928 188 L HN 0.253 nan 8.230 nan 0.000 0.446 189 A N 3.161 125.727 122.820 -0.423 0.000 2.410 189 A HA 0.473 4.793 4.320 -0.000 0.000 0.292 189 A C -2.089 175.112 177.584 -0.639 0.000 1.232 189 A CA -1.067 50.431 52.037 -0.898 0.000 0.893 189 A CB -0.789 17.922 19.000 -0.482 0.000 1.131 189 A HN 0.092 nan 8.150 nan 0.000 0.530 190 P HA 0.069 nan 4.420 nan 0.000 0.265 190 P C -1.855 175.280 177.300 -0.275 0.000 1.193 190 P CA -1.147 61.677 63.100 -0.460 0.000 0.765 190 P CB 0.262 31.633 31.700 -0.548 0.000 0.823 191 P HA -0.217 nan 4.420 nan 0.000 0.217 191 P C 1.481 178.794 177.300 0.022 0.000 1.148 191 P CA 1.568 64.640 63.100 -0.047 0.000 0.834 191 P CB 0.049 31.737 31.700 -0.021 0.000 0.783 192 Q N -1.300 118.532 119.800 0.053 0.000 2.187 192 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 192 Q C 0.736 176.849 176.000 0.188 0.000 0.957 192 Q CA 0.309 56.191 55.803 0.133 0.000 0.857 192 Q CB -0.178 28.663 28.738 0.171 0.000 0.929 192 Q HN 0.461 nan 8.270 nan 0.000 0.453 193 H N 0.841 119.867 119.070 -0.072 0.000 3.070 193 H HA -0.087 4.469 4.556 -0.000 0.000 0.313 193 H C 1.071 176.449 175.328 0.083 0.000 0.997 193 H CA -0.283 55.786 56.048 0.035 0.000 1.438 193 H CB 1.191 30.936 29.762 -0.028 0.000 1.455 193 H HN 0.229 nan 8.280 nan 0.000 0.575 194 L N 5.555 126.882 121.223 0.173 0.000 2.068 194 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 194 L C 0.571 177.490 176.870 0.082 0.000 1.076 194 L CA 1.462 56.372 54.840 0.117 0.000 0.753 194 L CB 0.223 42.339 42.059 0.095 0.000 0.910 194 L HN 0.449 nan 8.230 nan 0.000 0.439 195 I N 1.008 121.621 120.570 0.071 0.000 2.331 195 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 195 I C -0.410 175.797 176.117 0.149 0.000 0.998 195 I CA -0.576 60.691 61.300 -0.055 0.000 1.267 195 I CB 1.044 38.950 38.000 -0.157 0.000 1.386 195 I HN 0.157 nan 8.210 nan 0.000 0.476 196 R N 4.884 125.455 120.500 0.117 0.000 2.837 196 R HA 0.790 5.130 4.340 -0.000 0.000 0.271 196 R C -1.097 175.320 176.300 0.194 0.000 0.993 196 R CA -1.063 55.193 56.100 0.260 0.000 0.931 196 R CB 2.130 32.586 30.300 0.260 0.000 1.206 196 R HN 0.480 nan 8.270 nan 0.000 0.474 197 V N -1.574 118.431 119.914 0.151 0.000 2.459 197 V HA 0.589 4.708 4.120 -0.000 0.000 0.295 197 V C -0.546 175.561 176.094 0.021 0.000 1.029 197 V CA -0.799 61.497 62.300 -0.008 0.000 0.874 197 V CB 1.378 33.100 31.823 -0.168 0.000 0.985 197 V HN 0.918 nan 8.190 nan 0.000 0.438 198 E N 3.257 123.467 120.200 0.017 0.000 2.207 198 E HA 0.815 5.165 4.350 -0.000 0.000 0.270 198 E C 0.597 177.199 176.600 0.004 0.000 0.927 198 E CA -0.625 55.786 56.400 0.017 0.000 0.799 198 E CB 1.627 31.332 29.700 0.009 0.000 1.172 198 E HN 1.703 nan 8.360 nan 0.000 0.404 199 G N 1.933 110.723 108.800 -0.016 0.000 2.141 199 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 199 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 199 G C -0.483 174.412 174.900 -0.008 0.000 0.984 199 G CA 0.010 45.093 45.100 -0.028 0.000 0.660 199 G HN 0.598 nan 8.290 nan 0.000 0.525 200 N N 0.128 118.821 118.700 -0.013 0.000 2.540 200 N HA 0.486 5.226 4.740 -0.000 0.000 0.275 200 N C 1.267 176.764 175.510 -0.022 0.000 1.053 200 N CA -0.775 52.258 53.050 -0.028 0.000 0.876 200 N CB 1.228 39.683 38.487 -0.053 0.000 1.284 200 N HN -0.084 nan 8.380 nan 0.000 0.518 201 L N 3.323 124.533 121.223 -0.023 0.000 2.079 201 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 201 L C 1.597 178.458 176.870 -0.016 0.000 1.081 201 L CA 1.619 56.450 54.840 -0.016 0.000 0.752 201 L CB -0.189 41.858 42.059 -0.019 0.000 0.896 201 L HN 0.522 nan 8.230 nan 0.000 0.433 202 R N -0.792 119.689 120.500 -0.030 0.000 2.404 202 R HA 0.150 4.490 4.340 -0.000 0.000 0.236 202 R C 0.016 176.286 176.300 -0.050 0.000 1.044 202 R CA -0.202 55.877 56.100 -0.036 0.000 1.133 202 R CB -0.984 29.291 30.300 -0.042 0.000 1.142 202 R HN 0.063 nan 8.270 nan 0.000 0.512 203 V N 0.482 120.366 119.914 -0.051 0.000 3.139 203 V HA 0.022 4.142 4.120 -0.000 0.000 0.307 203 V C 0.656 176.680 176.094 -0.117 0.000 1.095 203 V CA -0.127 62.100 62.300 -0.122 0.000 1.160 203 V CB 0.751 32.486 31.823 -0.146 0.000 1.003 203 V HN 0.292 nan 8.190 nan 0.000 0.489 204 E N 1.247 121.303 120.200 -0.239 0.000 2.361 204 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 204 E C -1.908 174.543 176.600 -0.249 0.000 0.911 204 E CA -0.548 55.767 56.400 -0.142 0.000 0.818 204 E CB 1.361 31.021 29.700 -0.066 0.000 1.332 204 E HN 0.678 nan 8.360 nan 0.000 0.402 205 Y N 2.737 123.016 120.300 -0.036 0.000 2.319 205 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 205 Y C 0.515 176.424 175.900 0.015 0.000 1.133 205 Y CA -0.221 57.849 58.100 -0.050 0.000 1.265 205 Y CB 0.793 39.092 38.460 -0.269 0.000 1.218 205 Y HN 0.361 nan 8.280 nan 0.000 0.508 206 L N 2.484 123.871 121.223 0.273 0.000 2.271 206 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 206 L C -1.027 176.041 176.870 0.330 0.000 1.013 206 L CA -0.570 54.403 54.840 0.220 0.000 0.820 206 L CB 2.216 44.363 42.059 0.147 0.000 1.352 206 L HN 0.659 nan 8.230 nan 0.000 0.443 207 D N 0.876 121.413 120.400 0.228 0.000 2.300 207 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 207 D C -1.295 175.078 176.300 0.122 0.000 1.326 207 D CA -0.382 53.779 54.000 0.269 0.000 0.942 207 D CB 1.436 42.410 40.800 0.290 0.000 1.495 207 D HN 0.451 nan 8.370 nan 0.000 0.545 208 D N 1.900 122.330 120.400 0.050 0.000 2.472 208 D HA -0.010 4.630 4.640 -0.000 0.000 0.248 208 D C 1.284 177.400 176.300 -0.307 0.000 1.174 208 D CA 0.221 54.163 54.000 -0.096 0.000 0.883 208 D CB 0.899 41.630 40.800 -0.115 0.000 1.149 208 D HN 0.336 nan 8.370 nan 0.000 0.488 209 R N 2.916 123.260 120.500 -0.260 0.000 2.285 209 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 209 R C 1.033 176.911 176.300 -0.704 0.000 1.068 209 R CA 0.678 56.559 56.100 -0.364 0.000 1.004 209 R CB 0.186 30.415 30.300 -0.118 0.000 0.873 209 R HN 0.329 nan 8.270 nan 0.000 0.467 210 N N -1.344 117.016 118.700 -0.567 0.000 2.171 210 N HA -0.016 4.724 4.740 -0.000 0.000 0.212 210 N C 0.077 175.336 175.510 -0.418 0.000 1.184 210 N CA 0.480 53.260 53.050 -0.450 0.000 0.888 210 N CB 0.941 39.310 38.487 -0.197 0.000 1.038 210 N HN 0.117 nan 8.380 nan 0.000 0.517 211 T N -4.776 109.464 114.554 -0.524 0.000 3.092 211 T HA 0.194 4.544 4.350 -0.000 0.000 0.273 211 T C 0.306 174.975 174.700 -0.051 0.000 0.898 211 T CA -0.177 61.808 62.100 -0.192 0.000 0.868 211 T CB -0.262 68.554 68.868 -0.087 0.000 1.228 211 T HN -0.054 nan 8.240 nan 0.000 0.555 212 F N 1.717 121.685 119.950 0.030 0.000 2.935 212 F HA -0.227 4.300 4.527 -0.000 0.000 0.317 212 F C 0.580 176.373 175.800 -0.011 0.000 0.699 212 F CA 0.320 58.343 58.000 0.038 0.000 1.127 212 F CB -1.867 37.143 39.000 0.017 0.000 1.491 212 F HN 0.352 nan 8.300 nan 0.000 0.337 213 R N 0.665 121.203 120.500 0.064 0.000 2.543 213 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 213 R C -0.246 176.110 176.300 0.094 0.000 1.074 213 R CA -0.260 55.834 56.100 -0.010 0.000 1.076 213 R CB 0.267 30.550 30.300 -0.028 0.000 0.993 213 R HN 0.402 nan 8.270 nan 0.000 0.459 214 H N 0.537 119.556 119.070 -0.085 0.000 2.489 214 H HA 0.270 4.826 4.556 -0.000 0.000 0.322 214 H C -0.237 175.043 175.328 -0.079 0.000 1.091 214 H CA -0.722 55.193 56.048 -0.221 0.000 1.291 214 H CB 1.454 30.773 29.762 -0.738 0.000 1.436 214 H HN 0.671 nan 8.280 nan 0.000 0.480 215 S N 2.175 118.002 115.700 0.212 0.000 2.549 215 S HA 0.391 4.861 4.470 -0.000 0.000 0.280 215 S C -0.885 173.827 174.600 0.187 0.000 1.109 215 S CA -0.972 57.324 58.200 0.159 0.000 0.905 215 S CB 2.143 65.393 63.200 0.084 0.000 1.081 215 S HN 0.388 nan 8.310 nan 0.000 0.477 216 V N 2.604 122.553 119.914 0.058 0.000 2.378 216 V HA 0.672 4.792 4.120 -0.000 0.000 0.288 216 V C -0.828 175.198 176.094 -0.112 0.000 1.016 216 V CA -0.384 61.807 62.300 -0.182 0.000 0.840 216 V CB 0.899 32.615 31.823 -0.180 0.000 0.994 216 V HN 0.875 nan 8.190 nan 0.000 0.431 217 V N 6.756 126.563 119.914 -0.178 0.000 2.850 217 V HA 0.757 4.877 4.120 -0.000 0.000 0.315 217 V C -0.020 176.011 176.094 -0.104 0.000 1.064 217 V CA -0.435 61.812 62.300 -0.087 0.000 0.979 217 V CB 1.759 33.544 31.823 -0.063 0.000 1.039 217 V HN 0.691 nan 8.190 nan 0.000 0.452 218 V N 2.546 122.428 119.914 -0.054 0.000 3.202 218 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 218 V C -2.713 173.354 176.094 -0.045 0.000 1.283 218 V CA -1.786 60.476 62.300 -0.064 0.000 1.065 218 V CB 3.493 35.273 31.823 -0.071 0.000 1.079 218 V HN 0.799 nan 8.190 nan 0.000 0.448 219 P HA 0.333 nan 4.420 nan 0.000 0.296 219 P C -1.544 175.723 177.300 -0.055 0.000 1.301 219 P CA -0.442 62.629 63.100 -0.048 0.000 0.862 219 P CB 0.607 32.271 31.700 -0.059 0.000 1.046 220 Y N 2.131 122.364 120.300 -0.111 0.000 2.597 220 Y HA 0.224 4.774 4.550 -0.000 0.000 0.336 220 Y C 0.251 176.085 175.900 -0.109 0.000 1.216 220 Y CA 0.919 58.942 58.100 -0.128 0.000 1.463 220 Y CB 0.465 38.818 38.460 -0.179 0.000 1.303 220 Y HN 0.366 nan 8.280 nan 0.000 0.576 221 E N 6.921 126.359 120.200 -1.270 0.000 2.304 221 E HA 0.434 4.784 4.350 -0.000 0.000 0.277 221 E C -2.872 173.036 176.600 -1.154 0.000 0.898 221 E CA -2.462 53.414 56.400 -0.873 0.000 0.764 221 E CB 1.824 31.245 29.700 -0.465 0.000 1.216 221 E HN 0.280 nan 8.360 nan 0.000 0.419 222 P HA 0.140 nan 4.420 nan 0.000 0.269 222 P C -2.459 174.689 177.300 -0.252 0.000 1.209 222 P CA -1.004 61.926 63.100 -0.284 0.000 0.776 222 P CB -0.092 31.535 31.700 -0.121 0.000 0.876 223 P HA 0.023 nan 4.420 nan 0.000 0.269 223 P C -0.064 177.153 177.300 -0.139 0.000 1.215 223 P CA -0.022 62.970 63.100 -0.180 0.000 0.780 223 P CB 0.188 31.768 31.700 -0.200 0.000 0.898 224 E N 2.525 122.647 120.200 -0.130 0.000 2.606 224 E HA -0.062 4.288 4.350 -0.000 0.000 0.248 224 E C 0.911 177.467 176.600 -0.072 0.000 1.005 224 E CA -0.174 56.170 56.400 -0.093 0.000 0.946 224 E CB 0.113 29.768 29.700 -0.076 0.000 0.928 224 E HN 0.144 nan 8.360 nan 0.000 0.494 225 V N 4.549 124.427 119.914 -0.060 0.000 2.552 225 V HA -0.414 3.706 4.120 -0.000 0.000 0.203 225 V C 1.522 177.593 176.094 -0.039 0.000 1.029 225 V CA 2.683 64.956 62.300 -0.045 0.000 1.065 225 V CB -0.747 31.054 31.823 -0.036 0.000 1.088 225 V HN 0.934 nan 8.190 nan 0.000 0.478 226 G N -1.521 107.256 108.800 -0.037 0.000 3.605 226 G HA2 0.418 4.378 3.960 -0.000 0.000 0.277 226 G HA3 0.418 4.378 3.960 -0.000 0.000 0.277 226 G C 0.113 174.991 174.900 -0.038 0.000 1.093 226 G CA 0.666 45.748 45.100 -0.030 0.000 0.821 226 G HN 0.539 nan 8.290 nan 0.000 0.532 227 S N 0.001 115.664 115.700 -0.063 0.000 2.651 227 S HA 0.336 4.806 4.470 -0.000 0.000 0.291 227 S C 0.312 174.833 174.600 -0.131 0.000 1.141 227 S CA -0.657 57.485 58.200 -0.097 0.000 1.027 227 S CB 1.960 65.086 63.200 -0.124 0.000 1.043 227 S HN 0.431 nan 8.310 nan 0.000 0.530 228 D N -0.494 119.787 120.400 -0.198 0.000 2.479 228 D HA 0.135 4.775 4.640 -0.000 0.000 0.218 228 D C -0.228 175.645 176.300 -0.712 0.000 1.177 228 D CA -0.235 53.602 54.000 -0.271 0.000 0.830 228 D CB 0.166 40.926 40.800 -0.067 0.000 1.014 228 D HN 0.572 nan 8.370 nan 0.000 0.503 229 C N -0.793 118.098 119.300 -0.682 0.000 3.247 229 C HA 0.567 5.027 4.460 -0.000 0.000 0.375 229 C C -0.461 174.268 174.990 -0.434 0.000 1.102 229 C CA -0.674 57.829 59.018 -0.859 0.000 1.227 229 C CB 0.826 27.524 27.740 -1.737 0.000 1.586 229 C HN 0.018 nan 8.230 nan 0.000 0.544 230 T N 2.838 117.215 114.554 -0.296 0.000 2.806 230 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 230 T C 0.130 174.718 174.700 -0.187 0.000 0.966 230 T CA 0.336 62.306 62.100 -0.217 0.000 1.060 230 T CB 1.225 69.963 68.868 -0.215 0.000 0.927 230 T HN 1.015 nan 8.240 nan 0.000 0.485 231 T N 3.963 118.392 114.554 -0.210 0.000 2.823 231 T HA 0.679 5.029 4.350 -0.000 0.000 0.279 231 T C -0.468 173.988 174.700 -0.407 0.000 0.998 231 T CA -0.831 61.111 62.100 -0.264 0.000 0.994 231 T CB 0.158 68.866 68.868 -0.266 0.000 0.960 231 T HN 0.432 nan 8.240 nan 0.000 0.448 232 I N 4.760 125.078 120.570 -0.420 0.000 2.441 232 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 232 I C -0.038 175.664 176.117 -0.692 0.000 0.994 232 I CA -1.124 59.849 61.300 -0.545 0.000 1.144 232 I CB 1.577 39.284 38.000 -0.489 0.000 1.314 232 I HN 0.598 nan 8.210 nan 0.000 0.445 233 H N 5.921 124.795 119.070 -0.327 0.000 2.597 233 H HA 0.360 4.916 4.556 -0.000 0.000 0.303 233 H C -1.285 173.880 175.328 -0.271 0.000 1.057 233 H CA -0.355 55.579 56.048 -0.190 0.000 1.261 233 H CB 0.725 30.432 29.762 -0.092 0.000 1.397 233 H HN 0.405 nan 8.280 nan 0.000 0.461 234 Y N 1.732 122.116 120.300 0.140 0.000 2.387 234 Y HA 0.201 4.751 4.550 -0.000 0.000 0.336 234 Y C 0.380 176.290 175.900 0.017 0.000 1.067 234 Y CA -0.701 57.421 58.100 0.037 0.000 1.114 234 Y CB 1.408 39.870 38.460 0.003 0.000 1.208 234 Y HN 0.523 nan 8.280 nan 0.000 0.458 235 N N 1.488 120.236 118.700 0.080 0.000 2.342 235 N HA 0.362 5.102 4.740 -0.000 0.000 0.293 235 N C -1.941 173.479 175.510 -0.151 0.000 1.026 235 N CA -0.782 52.297 53.050 0.048 0.000 0.857 235 N CB 1.270 39.794 38.487 0.061 0.000 1.256 235 N HN 0.420 nan 8.380 nan 0.000 0.484 236 Y N 2.084 122.456 120.300 0.120 0.000 2.434 236 Y HA 0.203 4.753 4.550 -0.000 0.000 0.341 236 Y C 0.940 176.853 175.900 0.021 0.000 0.965 236 Y CA -0.814 57.328 58.100 0.071 0.000 1.205 236 Y CB 0.933 39.425 38.460 0.053 0.000 1.121 236 Y HN 0.504 nan 8.280 nan 0.000 0.507 237 M N 0.745 120.393 119.600 0.081 0.000 2.539 237 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 237 M C 0.052 176.282 176.300 -0.116 0.000 1.069 237 M CA 0.545 55.837 55.300 -0.013 0.000 1.081 237 M CB -1.084 31.512 32.600 -0.007 0.000 1.412 237 M HN 0.515 nan 8.290 nan 0.000 0.482 238 C N -0.118 119.162 119.300 -0.033 0.000 2.898 238 C HA 0.429 4.889 4.460 -0.000 0.000 0.304 238 C C -0.021 174.983 174.990 0.023 0.000 1.237 238 C CA -1.392 57.589 59.018 -0.062 0.000 1.529 238 C CB 1.782 29.564 27.740 0.070 0.000 2.021 238 C HN 0.406 nan 8.230 nan 0.000 0.474 239 N N 0.579 119.318 118.700 0.065 0.000 2.525 239 N HA 0.159 4.899 4.740 -0.000 0.000 0.271 239 N C 0.739 176.287 175.510 0.064 0.000 1.194 239 N CA -0.071 53.020 53.050 0.069 0.000 0.964 239 N CB 0.747 39.286 38.487 0.087 0.000 1.126 239 N HN 0.608 nan 8.380 nan 0.000 0.452 240 S N 0.014 115.733 115.700 0.032 0.000 2.537 240 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 240 S C 1.637 176.263 174.600 0.043 0.000 0.981 240 S CA 0.643 58.857 58.200 0.023 0.000 0.948 240 S CB -0.229 62.957 63.200 -0.022 0.000 0.759 240 S HN 0.542 nan 8.310 nan 0.000 0.531 241 S N -0.111 115.622 115.700 0.055 0.000 2.446 241 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 241 S C 0.769 175.409 174.600 0.067 0.000 1.016 241 S CA -0.093 58.141 58.200 0.056 0.000 0.943 241 S CB -0.221 63.015 63.200 0.060 0.000 0.786 241 S HN 0.583 nan 8.310 nan 0.000 0.508 242 C N 4.819 124.177 119.300 0.098 0.000 2.040 242 C HA -0.035 4.425 4.460 -0.000 0.000 0.431 242 C C 0.944 175.979 174.990 0.074 0.000 1.468 242 C CA -0.135 58.950 59.018 0.112 0.000 1.473 242 C CB -2.427 25.417 27.740 0.173 0.000 2.716 242 C HN 0.628 nan 8.230 nan 0.000 0.621 243 M N 3.469 123.100 119.600 0.052 0.000 2.260 243 M HA 0.409 4.889 4.480 -0.000 0.000 0.348 243 M C 1.123 177.443 176.300 0.033 0.000 1.342 243 M CA 1.515 56.833 55.300 0.029 0.000 1.040 243 M CB 0.075 32.686 32.600 0.018 0.000 1.810 243 M HN 0.863 nan 8.290 nan 0.000 0.453 244 G N 1.948 110.761 108.800 0.022 0.000 2.217 244 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.246 244 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.246 244 G C 0.157 175.089 174.900 0.053 0.000 0.990 244 G CA 0.026 45.144 45.100 0.030 0.000 0.627 244 G HN 1.302 nan 8.290 nan 0.000 0.522 245 G N -0.910 107.932 108.800 0.069 0.000 3.356 245 G HA2 0.561 4.521 3.960 -0.000 0.000 0.178 245 G HA3 0.561 4.521 3.960 -0.000 0.000 0.178 245 G C 1.240 176.205 174.900 0.110 0.000 1.175 245 G CA 0.283 45.445 45.100 0.103 0.000 0.840 245 G HN 0.238 nan 8.290 nan 0.000 0.658 246 M N 1.770 121.456 119.600 0.144 0.000 2.446 246 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 246 M C 1.155 177.501 176.300 0.077 0.000 1.066 246 M CA 1.152 56.575 55.300 0.205 0.000 1.087 246 M CB -0.529 32.169 32.600 0.163 0.000 1.406 246 M HN 0.703 nan 8.290 nan 0.000 0.459 247 N N 1.874 120.591 118.700 0.029 0.000 2.707 247 N HA -0.281 4.458 4.740 -0.000 0.000 0.253 247 N C -0.544 174.949 175.510 -0.029 0.000 0.998 247 N CA 1.561 54.601 53.050 -0.017 0.000 0.751 247 N CB -1.287 37.184 38.487 -0.025 0.000 0.920 247 N HN 0.644 nan 8.380 nan 0.000 0.539 248 R N -3.830 116.672 120.500 0.003 0.000 3.892 248 R HA -0.182 4.158 4.340 -0.000 0.000 0.441 248 R C -0.249 176.047 176.300 -0.007 0.000 1.052 248 R CA 1.554 57.654 56.100 -0.001 0.000 1.190 248 R CB -1.534 28.765 30.300 -0.002 0.000 1.808 248 R HN 0.558 nan 8.270 nan 0.000 0.538 249 R N 1.506 122.006 120.500 -0.001 0.000 2.254 249 R HA 0.294 4.634 4.340 -0.000 0.000 0.318 249 R C -2.221 174.148 176.300 0.116 0.000 1.031 249 R CA -1.869 54.246 56.100 0.025 0.000 0.905 249 R CB 0.741 30.993 30.300 -0.079 0.000 1.050 249 R HN -0.111 nan 8.270 nan 0.000 0.456 250 P HA 0.115 nan 4.420 nan 0.000 0.275 250 P C -0.673 176.633 177.300 0.011 0.000 1.228 250 P CA -0.128 62.975 63.100 0.006 0.000 0.786 250 P CB 0.611 32.298 31.700 -0.023 0.000 0.927 251 I N -0.966 119.529 120.570 -0.126 0.000 3.002 251 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 251 I C -1.341 174.641 176.117 -0.226 0.000 1.087 251 I CA -1.411 59.753 61.300 -0.226 0.000 1.017 251 I CB 1.823 39.614 38.000 -0.347 0.000 1.226 251 I HN -0.061 nan 8.210 nan 0.000 0.443 252 L N 2.091 123.173 121.223 -0.235 0.000 2.362 252 L HA 0.627 4.966 4.340 -0.000 0.000 0.271 252 L C -0.399 176.282 176.870 -0.315 0.000 1.002 252 L CA -0.107 54.577 54.840 -0.260 0.000 0.818 252 L CB 2.155 44.119 42.059 -0.158 0.000 1.298 252 L HN 0.736 nan 8.230 nan 0.000 0.420 253 T N 4.262 118.516 114.554 -0.500 0.000 2.770 253 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 253 T C -0.049 174.441 174.700 -0.349 0.000 0.988 253 T CA -0.152 61.671 62.100 -0.461 0.000 0.957 253 T CB 0.569 69.038 68.868 -0.664 0.000 0.930 253 T HN 0.251 nan 8.240 nan 0.000 0.443 254 I N 4.158 124.633 120.570 -0.159 0.000 2.321 254 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 254 I C -0.089 176.045 176.117 0.029 0.000 0.998 254 I CA -0.626 60.652 61.300 -0.038 0.000 1.227 254 I CB 1.052 39.045 38.000 -0.011 0.000 1.368 254 I HN 0.432 nan 8.210 nan 0.000 0.466 255 I N 6.250 126.901 120.570 0.136 0.000 2.330 255 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 255 I C 0.161 176.483 176.117 0.342 0.000 1.001 255 I CA -0.280 61.163 61.300 0.238 0.000 1.193 255 I CB 1.488 39.693 38.000 0.342 0.000 1.345 255 I HN 0.579 nan 8.210 nan 0.000 0.461 256 T N 3.919 118.602 114.554 0.216 0.000 2.885 256 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 256 T C -0.693 173.962 174.700 -0.075 0.000 1.019 256 T CA -0.801 61.389 62.100 0.150 0.000 1.010 256 T CB 2.404 71.326 68.868 0.091 0.000 1.022 256 T HN 0.244 nan 8.240 nan 0.000 0.466 257 L N 2.609 123.649 121.223 -0.305 0.000 2.282 257 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 257 L C -0.112 176.624 176.870 -0.224 0.000 1.033 257 L CA 0.005 54.541 54.840 -0.506 0.000 0.807 257 L CB 0.721 42.185 42.059 -0.992 0.000 1.209 257 L HN 0.966 nan 8.230 nan 0.000 0.423 258 E N 1.563 121.659 120.200 -0.173 0.000 2.446 258 E HA 0.527 4.877 4.350 -0.000 0.000 0.276 258 E C -1.637 174.906 176.600 -0.094 0.000 0.969 258 E CA -1.047 55.298 56.400 -0.090 0.000 0.800 258 E CB 1.286 30.958 29.700 -0.046 0.000 1.341 258 E HN 0.474 nan 8.360 nan 0.000 0.460 259 D N -0.103 120.266 120.400 -0.052 0.000 2.432 259 D HA 0.149 4.789 4.640 -0.000 0.000 0.258 259 D C 0.420 176.700 176.300 -0.033 0.000 1.146 259 D CA -0.705 53.267 54.000 -0.046 0.000 1.015 259 D CB 1.143 41.933 40.800 -0.017 0.000 1.107 259 D HN 0.254 nan 8.370 nan 0.000 0.529 260 S N -0.800 114.883 115.700 -0.027 0.000 2.402 260 S HA -0.142 4.327 4.470 -0.000 0.000 0.233 260 S C 1.775 176.367 174.600 -0.014 0.000 1.030 260 S CA 1.474 59.662 58.200 -0.020 0.000 1.003 260 S CB -0.355 62.835 63.200 -0.017 0.000 0.813 260 S HN 0.554 nan 8.310 nan 0.000 0.477 261 S N -0.272 115.422 115.700 -0.011 0.000 2.461 261 S HA 0.282 4.752 4.470 -0.000 0.000 0.228 261 S C 1.616 176.211 174.600 -0.008 0.000 1.005 261 S CA 0.602 58.798 58.200 -0.007 0.000 0.942 261 S CB 0.018 63.216 63.200 -0.003 0.000 0.776 261 S HN 0.737 nan 8.310 nan 0.000 0.514 262 G N 1.559 110.352 108.800 -0.011 0.000 2.144 262 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 262 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 262 G C -0.384 174.511 174.900 -0.007 0.000 0.988 262 G CA -0.418 44.675 45.100 -0.011 0.000 0.659 262 G HN 0.509 nan 8.290 nan 0.000 0.522 263 N N -0.096 118.602 118.700 -0.003 0.000 2.530 263 N HA 0.513 5.253 4.740 -0.000 0.000 0.273 263 N C 0.349 175.866 175.510 0.012 0.000 1.173 263 N CA -0.432 52.621 53.050 0.004 0.000 0.967 263 N CB 1.291 39.785 38.487 0.013 0.000 1.109 263 N HN 0.357 nan 8.380 nan 0.000 0.453 264 L N 2.356 123.588 121.223 0.015 0.000 2.485 264 L HA 0.057 4.397 4.340 -0.000 0.000 0.275 264 L C 0.352 177.283 176.870 0.102 0.000 1.207 264 L CA 0.485 55.348 54.840 0.038 0.000 0.855 264 L CB 0.360 42.429 42.059 0.017 0.000 1.114 264 L HN 0.660 nan 8.230 nan 0.000 0.485 265 L N 3.507 124.801 121.223 0.119 0.000 2.526 265 L HA 0.489 4.828 4.340 -0.000 0.000 0.210 265 L C 0.857 177.911 176.870 0.306 0.000 1.048 265 L CA 0.316 55.273 54.840 0.195 0.000 0.852 265 L CB 0.025 42.125 42.059 0.069 0.000 1.128 265 L HN 0.748 nan 8.230 nan 0.000 0.482 266 G N -0.183 108.766 108.800 0.248 0.000 2.682 266 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 266 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 266 G C -1.786 173.432 174.900 0.529 0.000 1.425 266 G CA -0.449 44.905 45.100 0.423 0.000 0.807 266 G HN -0.050 nan 8.290 nan 0.000 0.482 267 R N 0.319 121.197 120.500 0.630 0.000 2.633 267 R HA 0.365 4.705 4.340 -0.000 0.000 0.256 267 R C -1.670 174.799 176.300 0.281 0.000 1.131 267 R CA -0.634 55.745 56.100 0.464 0.000 0.994 267 R CB 1.212 31.690 30.300 0.297 0.000 1.261 267 R HN 0.628 nan 8.270 nan 0.000 0.446 268 N N 0.508 119.333 118.700 0.209 0.000 3.102 268 N HA 0.553 5.293 4.740 -0.000 0.000 0.299 268 N C -1.511 174.087 175.510 0.146 0.000 1.482 268 N CA -0.450 52.650 53.050 0.083 0.000 0.785 268 N CB 2.096 40.518 38.487 -0.108 0.000 1.680 268 N HN 0.680 nan 8.380 nan 0.000 0.594 269 S N -0.641 115.171 115.700 0.187 0.000 2.633 269 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 269 S C -2.023 172.760 174.600 0.306 0.000 1.112 269 S CA -0.954 57.343 58.200 0.161 0.000 0.828 269 S CB 0.513 63.739 63.200 0.043 0.000 1.086 269 S HN 0.558 nan 8.310 nan 0.000 0.461 270 F N -0.758 119.242 119.950 0.082 0.000 2.719 270 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 270 F C -0.927 174.866 175.800 -0.011 0.000 1.138 270 F CA -0.887 57.155 58.000 0.071 0.000 0.943 270 F CB 0.914 40.004 39.000 0.149 0.000 1.304 270 F HN 0.854 nan 8.300 nan 0.000 0.445 271 E N 1.508 121.734 120.200 0.043 0.000 2.354 271 E HA 0.614 4.964 4.350 -0.000 0.000 0.269 271 E C -1.510 175.032 176.600 -0.095 0.000 1.036 271 E CA -0.640 55.694 56.400 -0.110 0.000 0.876 271 E CB 1.417 31.061 29.700 -0.093 0.000 1.009 271 E HN 0.612 nan 8.360 nan 0.000 0.416 272 V N 4.586 124.338 119.914 -0.270 0.000 2.656 272 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 272 V C -0.426 175.441 176.094 -0.378 0.000 1.051 272 V CA -0.834 61.259 62.300 -0.344 0.000 0.893 272 V CB 1.723 33.195 31.823 -0.585 0.000 0.999 272 V HN 0.688 nan 8.190 nan 0.000 0.426 273 R N 3.205 123.455 120.500 -0.416 0.000 2.407 273 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 273 R C -1.539 174.660 176.300 -0.168 0.000 1.166 273 R CA -0.371 55.525 56.100 -0.339 0.000 1.006 273 R CB 1.532 31.519 30.300 -0.522 0.000 1.145 273 R HN 0.598 nan 8.270 nan 0.000 0.538 274 V N 5.359 125.203 119.914 -0.118 0.000 2.427 274 V HA 0.222 4.342 4.120 -0.000 0.000 0.268 274 V C 0.801 176.911 176.094 0.027 0.000 1.046 274 V CA -0.350 61.935 62.300 -0.025 0.000 0.970 274 V CB -0.105 31.714 31.823 -0.006 0.000 1.001 274 V HN 0.979 nan 8.190 nan 0.000 0.476 275 C N 2.691 122.032 119.300 0.068 0.000 3.418 275 C HA 0.976 5.436 4.460 -0.000 0.000 0.354 275 C C 0.195 175.231 174.990 0.077 0.000 3.807 275 C CA -0.534 58.532 59.018 0.079 0.000 1.406 275 C CB 1.486 29.290 27.740 0.106 0.000 4.287 275 C HN 0.922 nan 8.230 nan 0.000 0.497 276 A N -0.552 122.311 122.820 0.072 0.000 2.511 276 A HA 0.602 4.922 4.320 -0.000 0.000 0.340 276 A C 0.063 177.677 177.584 0.050 0.000 1.396 276 A CA -0.044 52.028 52.037 0.058 0.000 0.887 276 A CB -0.945 18.085 19.000 0.051 0.000 1.145 276 A HN 1.963 nan 8.150 nan 0.000 0.497 277 C N 2.816 122.145 119.300 0.048 0.000 3.756 277 C HA -0.097 4.363 4.460 -0.000 0.000 0.306 277 C C -0.564 174.439 174.990 0.023 0.000 1.131 277 C CA -0.208 58.828 59.018 0.031 0.000 2.333 277 C CB -1.977 25.775 27.740 0.019 0.000 1.414 277 C HN 0.823 nan 8.230 nan 0.000 0.576 278 P HA -0.186 nan 4.420 nan 0.000 0.217 278 P C 1.742 178.960 177.300 -0.136 0.000 1.162 278 P CA 2.539 65.666 63.100 0.045 0.000 0.901 278 P CB -0.074 31.690 31.700 0.106 0.000 0.793 279 G N 0.573 109.295 108.800 -0.131 0.000 2.703 279 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.222 279 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.222 279 G C 1.833 176.586 174.900 -0.244 0.000 1.183 279 G CA 1.437 46.423 45.100 -0.190 0.000 0.775 279 G HN 0.254 nan 8.290 nan 0.000 0.615 280 R N 0.554 120.962 120.500 -0.154 0.000 2.083 280 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 280 R C 2.195 178.399 176.300 -0.161 0.000 1.137 280 R CA 1.994 58.018 56.100 -0.127 0.000 0.951 280 R CB -0.685 29.578 30.300 -0.062 0.000 0.851 280 R HN 0.277 nan 8.270 nan 0.000 0.434 281 D N 0.092 120.397 120.400 -0.159 0.000 2.133 281 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 281 D C 1.975 178.128 176.300 -0.245 0.000 0.997 281 D CA 1.381 55.339 54.000 -0.070 0.000 0.840 281 D CB -0.271 40.641 40.800 0.186 0.000 0.947 281 D HN 0.325 nan 8.370 nan 0.000 0.452 282 R N 0.853 120.818 120.500 -0.893 0.000 2.062 282 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 282 R C 2.269 178.372 176.300 -0.328 0.000 1.136 282 R CA 1.126 56.674 56.100 -0.919 0.000 0.948 282 R CB -0.217 29.289 30.300 -1.322 0.000 0.845 282 R HN 0.056 nan 8.270 nan 0.000 0.430 283 R N -0.089 120.242 120.500 -0.282 0.000 2.119 283 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 283 R C 1.630 177.873 176.300 -0.095 0.000 1.146 283 R CA 2.396 58.404 56.100 -0.154 0.000 0.962 283 R CB -0.396 29.825 30.300 -0.131 0.000 0.863 283 R HN 0.310 nan 8.270 nan 0.000 0.442 284 T N 0.148 114.653 114.554 -0.083 0.000 2.735 284 T HA -0.067 4.283 4.350 -0.000 0.000 0.256 284 T C 1.509 176.203 174.700 -0.010 0.000 1.042 284 T CA 1.107 63.186 62.100 -0.035 0.000 1.147 284 T CB -0.160 68.697 68.868 -0.018 0.000 0.865 284 T HN 0.375 nan 8.240 nan 0.000 0.421 285 E N 0.722 120.932 120.200 0.017 0.000 2.187 285 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 285 E C 1.965 178.583 176.600 0.031 0.000 1.004 285 E CA 1.199 57.640 56.400 0.069 0.000 0.813 285 E CB 0.003 29.831 29.700 0.213 0.000 0.736 285 E HN 0.512 nan 8.360 nan 0.000 0.468 286 E N -0.610 119.587 120.200 -0.006 0.000 2.371 286 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 286 E C 1.454 178.042 176.600 -0.020 0.000 1.012 286 E CA 0.332 56.719 56.400 -0.021 0.000 0.860 286 E CB 0.296 29.966 29.700 -0.051 0.000 0.811 286 E HN 0.089 nan 8.360 nan 0.000 0.502 287 E N 0.336 120.524 120.200 -0.019 0.000 2.190 287 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 287 E C 1.560 178.155 176.600 -0.008 0.000 0.978 287 E CA 0.583 56.974 56.400 -0.016 0.000 0.839 287 E CB -0.067 29.621 29.700 -0.020 0.000 0.787 287 E HN 0.293 nan 8.360 nan 0.000 0.473 288 N N 0.863 119.561 118.700 -0.003 0.000 2.289 288 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 288 N C 0.932 176.441 175.510 -0.001 0.000 1.016 288 N CA 0.301 53.351 53.050 0.000 0.000 0.872 288 N CB -0.323 38.167 38.487 0.005 0.000 0.973 288 N HN 0.089 nan 8.380 nan 0.000 0.433 289 L N 0.000 121.222 121.223 -0.002 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502