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 2qxb_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYK YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.611 174.600 0.019 0.000 1.055 96 S CA 0.000 58.209 58.200 0.015 0.000 1.107 96 S CB 0.000 63.206 63.200 0.009 0.000 0.593 97 V N 5.000 124.926 119.914 0.021 0.000 2.483 97 V HA 0.627 4.746 4.120 -0.002 0.000 0.295 97 V C -1.734 174.370 176.094 0.017 0.000 1.035 97 V CA -1.693 60.620 62.300 0.023 0.000 0.896 97 V CB 1.471 33.312 31.823 0.030 0.000 0.986 97 V HN 0.695 nan 8.190 nan 0.000 0.447 98 P HA 0.124 nan 4.420 nan 0.000 0.264 98 P C 0.037 177.348 177.300 0.019 0.000 1.193 98 P CA 0.046 63.153 63.100 0.011 0.000 0.763 98 P CB 0.522 32.225 31.700 0.004 0.000 0.810 99 S N 1.833 117.551 115.700 0.029 0.000 2.560 99 S HA -0.026 4.442 4.470 -0.002 0.000 0.276 99 S C 1.128 175.758 174.600 0.050 0.000 1.350 99 S CA -0.090 58.139 58.200 0.047 0.000 1.024 99 S CB 0.167 63.407 63.200 0.068 0.000 0.864 99 S HN 0.696 nan 8.310 nan 0.000 0.536 100 Q N -0.595 119.239 119.800 0.057 0.000 2.064 100 Q HA 0.325 4.664 4.340 -0.002 0.000 0.213 100 Q C -0.454 175.583 176.000 0.061 0.000 0.779 100 Q CA -0.516 55.316 55.803 0.048 0.000 1.032 100 Q CB 0.065 28.814 28.738 0.018 0.000 1.203 100 Q HN 0.323 nan 8.270 nan 0.000 0.457 101 K N 2.261 122.715 120.400 0.091 0.000 2.412 101 K HA 0.143 4.462 4.320 -0.002 0.000 0.281 101 K C -0.591 176.050 176.600 0.069 0.000 1.027 101 K CA 0.456 56.781 56.287 0.063 0.000 0.989 101 K CB 0.856 33.428 32.500 0.120 0.000 0.935 101 K HN 0.040 nan 8.250 nan 0.000 0.475 102 T N 4.345 118.859 114.554 -0.067 0.000 2.907 102 T HA 0.254 4.602 4.350 -0.002 0.000 0.298 102 T C -0.938 173.626 174.700 -0.226 0.000 1.017 102 T CA 0.306 62.373 62.100 -0.055 0.000 1.118 102 T CB 0.068 68.899 68.868 -0.062 0.000 0.948 102 T HN 0.399 nan 8.240 nan 0.000 0.531 103 Y N 0.827 121.166 120.300 0.065 0.000 2.358 103 Y HA 0.209 4.758 4.550 -0.002 0.000 0.324 103 Y C 1.021 176.990 175.900 0.116 0.000 1.123 103 Y CA -0.756 57.389 58.100 0.074 0.000 1.067 103 Y CB 1.808 40.312 38.460 0.073 0.000 1.230 103 Y HN 0.589 nan 8.280 nan 0.000 0.429 104 Q N 2.429 122.372 119.800 0.238 0.000 2.331 104 Q HA 0.214 4.553 4.340 -0.002 0.000 0.203 104 Q C 1.181 177.326 176.000 0.242 0.000 0.944 104 Q CA 0.646 56.585 55.803 0.228 0.000 0.892 104 Q CB 0.390 29.212 28.738 0.140 0.000 0.983 104 Q HN 1.015 nan 8.270 nan 0.000 0.482 105 G N 0.881 109.799 108.800 0.196 0.000 2.749 105 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.242 105 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.242 105 G C 0.603 175.495 174.900 -0.014 0.000 1.364 105 G CA 0.214 45.368 45.100 0.090 0.000 0.888 105 G HN 0.408 nan 8.290 nan 0.000 0.566 106 S N -1.644 113.945 115.700 -0.186 0.000 2.442 106 S HA -0.069 4.399 4.470 -0.002 0.000 0.236 106 S C 1.670 176.013 174.600 -0.428 0.000 1.007 106 S CA 2.271 60.254 58.200 -0.361 0.000 0.965 106 S CB -0.191 62.664 63.200 -0.574 0.000 0.773 106 S HN 0.764 nan 8.310 nan 0.000 0.504 107 Y N 1.945 122.257 120.300 0.019 0.000 2.468 107 Y HA 0.453 5.002 4.550 -0.002 0.000 0.268 107 Y C 1.640 177.590 175.900 0.084 0.000 1.177 107 Y CA -0.995 57.113 58.100 0.014 0.000 1.265 107 Y CB -0.547 37.872 38.460 -0.067 0.000 1.103 107 Y HN 0.336 nan 8.280 nan 0.000 0.522 108 G N 1.495 110.405 108.800 0.184 0.000 2.372 108 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.290 108 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.290 108 G C -0.258 174.816 174.900 0.290 0.000 0.965 108 G CA -0.148 45.067 45.100 0.192 0.000 1.263 108 G HN 0.283 nan 8.290 nan 0.000 0.498 109 F N 1.921 121.949 119.950 0.130 0.000 2.456 109 F HA 0.710 5.236 4.527 -0.002 0.000 0.358 109 F C 0.726 176.601 175.800 0.126 0.000 1.095 109 F CA -1.143 56.935 58.000 0.131 0.000 1.216 109 F CB 0.656 39.726 39.000 0.117 0.000 1.125 109 F HN 0.380 nan 8.300 nan 0.000 0.549 110 R N 5.693 126.117 120.500 -0.127 0.000 2.668 110 R HA 0.542 4.881 4.340 -0.002 0.000 0.272 110 R C -1.506 174.615 176.300 -0.299 0.000 1.019 110 R CA -1.045 54.899 56.100 -0.260 0.000 0.894 110 R CB 2.181 32.446 30.300 -0.059 0.000 1.228 110 R HN 0.623 nan 8.270 nan 0.000 0.460 111 L N 0.868 121.883 121.223 -0.347 0.000 2.343 111 L HA 0.717 5.056 4.340 -0.002 0.000 0.275 111 L C 0.628 177.265 176.870 -0.389 0.000 1.056 111 L CA -0.553 54.080 54.840 -0.345 0.000 0.804 111 L CB 1.762 43.597 42.059 -0.373 0.000 1.203 111 L HN 0.769 nan 8.230 nan 0.000 0.440 112 G N 0.981 109.478 108.800 -0.505 0.000 2.605 112 G HA2 0.783 4.742 3.960 -0.002 0.000 0.296 112 G HA3 0.783 4.742 3.960 -0.002 0.000 0.296 112 G C -1.643 172.688 174.900 -0.949 0.000 1.304 112 G CA -0.331 44.488 45.100 -0.468 0.000 0.941 112 G HN 0.301 nan 8.290 nan 0.000 0.475 113 F N -0.985 118.775 119.950 -0.318 0.000 2.645 113 F HA 0.484 5.010 4.527 -0.002 0.000 0.310 113 F C 0.145 175.755 175.800 -0.317 0.000 1.102 113 F CA -0.906 56.895 58.000 -0.331 0.000 0.952 113 F CB 1.835 40.505 39.000 -0.550 0.000 1.326 113 F HN 0.221 nan 8.300 nan 0.000 0.456 114 L N 2.586 123.807 121.223 -0.004 0.000 2.439 114 L HA 0.163 4.502 4.340 -0.002 0.000 0.269 114 L C 0.196 177.008 176.870 -0.096 0.000 1.179 114 L CA -0.363 54.423 54.840 -0.090 0.000 0.828 114 L CB 0.294 42.378 42.059 0.042 0.000 1.106 114 L HN 0.545 nan 8.230 nan 0.000 0.467 115 H N 2.335 121.488 119.070 0.138 0.000 2.680 115 H HA 0.112 4.667 4.556 -0.002 0.000 0.224 115 H C 0.767 176.153 175.328 0.095 0.000 1.866 115 H CA -0.191 55.928 56.048 0.119 0.000 1.302 115 H CB 0.220 30.038 29.762 0.093 0.000 1.709 115 H HN 0.579 nan 8.280 nan 0.000 0.537 116 S N 0.628 116.424 115.700 0.161 0.000 2.489 116 S HA 0.108 4.577 4.470 -0.002 0.000 0.228 116 S C 1.490 176.146 174.600 0.093 0.000 0.995 116 S CA 0.379 58.650 58.200 0.118 0.000 0.934 116 S CB 0.283 63.547 63.200 0.107 0.000 0.771 116 S HN 0.968 nan 8.310 nan 0.000 0.522 117 G N 1.399 110.255 108.800 0.093 0.000 2.741 117 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.222 117 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.222 117 G C 0.168 175.081 174.900 0.022 0.000 1.364 117 G CA -0.041 45.090 45.100 0.052 0.000 0.866 117 G HN 0.715 nan 8.290 nan 0.000 0.555 118 T N -2.255 112.296 114.554 -0.005 0.000 3.308 118 T HA 0.743 5.092 4.350 -0.002 0.000 0.270 118 T C 0.799 175.486 174.700 -0.023 0.000 0.992 118 T CA 1.214 63.295 62.100 -0.033 0.000 0.931 118 T CB 0.348 69.171 68.868 -0.074 0.000 1.142 118 T HN 2.181 nan 8.240 nan 0.000 0.525 119 A N 1.527 124.345 122.820 -0.002 0.000 2.466 119 A HA 0.380 4.699 4.320 -0.002 0.000 0.238 119 A C 1.538 179.122 177.584 0.000 0.000 1.074 119 A CA -0.400 51.638 52.037 0.001 0.000 0.774 119 A CB 0.312 19.319 19.000 0.012 0.000 1.015 119 A HN 0.518 nan 8.150 nan 0.000 0.498 120 K N 0.648 121.047 120.400 -0.001 0.000 2.360 120 K HA -0.123 4.195 4.320 -0.002 0.000 0.201 120 K C 1.626 178.233 176.600 0.012 0.000 1.046 120 K CA 1.640 57.927 56.287 0.001 0.000 0.945 120 K CB -0.098 32.402 32.500 -0.000 0.000 0.750 120 K HN 0.837 nan 8.250 nan 0.000 0.464 121 S N -0.493 115.216 115.700 0.016 0.000 2.558 121 S HA 0.061 4.530 4.470 -0.002 0.000 0.217 121 S C 0.638 175.257 174.600 0.032 0.000 0.975 121 S CA -0.450 57.764 58.200 0.024 0.000 0.912 121 S CB 0.001 63.215 63.200 0.023 0.000 0.776 121 S HN -0.037 nan 8.310 nan 0.000 0.526 122 V N 3.651 123.585 119.914 0.033 0.000 2.673 122 V HA 0.140 4.259 4.120 -0.002 0.000 0.303 122 V C 1.733 177.861 176.094 0.057 0.000 1.046 122 V CA 0.918 63.245 62.300 0.046 0.000 1.126 122 V CB 0.804 32.652 31.823 0.043 0.000 0.934 122 V HN 0.718 nan 8.190 nan 0.000 0.487 123 T N -0.340 114.257 114.554 0.072 0.000 3.023 123 T HA 0.193 4.542 4.350 -0.002 0.000 0.253 123 T C 0.192 174.959 174.700 0.112 0.000 1.038 123 T CA 0.092 62.244 62.100 0.086 0.000 0.962 123 T CB 0.088 69.006 68.868 0.083 0.000 1.018 123 T HN 0.655 nan 8.240 nan 0.000 0.521 124 C N 1.218 120.589 119.300 0.119 0.000 2.931 124 C HA 0.741 5.200 4.460 -0.002 0.000 0.370 124 C C -1.149 173.927 174.990 0.142 0.000 1.071 124 C CA -0.045 59.061 59.018 0.146 0.000 1.266 124 C CB 0.794 28.637 27.740 0.170 0.000 1.691 124 C HN 0.501 nan 8.230 nan 0.000 0.511 125 T N 4.212 118.864 114.554 0.163 0.000 3.097 125 T HA 0.533 4.882 4.350 -0.002 0.000 0.332 125 T C -1.880 172.938 174.700 0.197 0.000 1.269 125 T CA -0.189 62.005 62.100 0.158 0.000 1.076 125 T CB 1.122 70.049 68.868 0.098 0.000 1.209 125 T HN 0.808 nan 8.240 nan 0.000 0.474 126 Y N 3.147 123.444 120.300 -0.004 0.000 2.387 126 Y HA 0.691 5.240 4.550 -0.002 0.000 0.330 126 Y C -0.027 175.856 175.900 -0.027 0.000 1.133 126 Y CA -0.633 57.383 58.100 -0.139 0.000 1.152 126 Y CB 1.781 40.007 38.460 -0.390 0.000 1.215 126 Y HN 0.537 nan 8.280 nan 0.000 0.466 127 S N 7.371 122.558 115.700 -0.855 0.000 2.520 127 S HA 0.392 4.861 4.470 -0.002 0.000 0.324 127 S C -2.199 171.846 174.600 -0.925 0.000 1.069 127 S CA -1.756 56.094 58.200 -0.582 0.000 1.121 127 S CB 1.028 64.123 63.200 -0.175 0.000 0.971 127 S HN 0.627 nan 8.310 nan 0.000 0.463 128 P HA -0.011 nan 4.420 nan 0.000 0.216 128 P C 1.314 178.542 177.300 -0.120 0.000 1.153 128 P CA 1.132 64.144 63.100 -0.147 0.000 0.848 128 P CB 0.111 31.853 31.700 0.069 0.000 0.787 129 A N -1.211 121.540 122.820 -0.115 0.000 2.067 129 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 129 A C 1.929 179.470 177.584 -0.072 0.000 1.158 129 A CA 1.343 53.339 52.037 -0.069 0.000 0.661 129 A CB -1.225 17.743 19.000 -0.054 0.000 0.801 129 A HN 0.175 nan 8.150 nan 0.000 0.452 130 L N -2.362 118.787 121.223 -0.124 0.000 2.781 130 L HA 0.176 4.515 4.340 -0.002 0.000 0.245 130 L C 0.591 177.393 176.870 -0.113 0.000 1.118 130 L CA 0.279 55.066 54.840 -0.087 0.000 0.918 130 L CB 0.034 42.070 42.059 -0.039 0.000 1.246 130 L HN 0.458 nan 8.230 nan 0.000 0.526 131 N N 2.089 120.657 118.700 -0.219 0.000 2.696 131 N HA -0.251 4.488 4.740 -0.002 0.000 0.256 131 N C -0.318 175.150 175.510 -0.070 0.000 1.031 131 N CA 0.790 53.786 53.050 -0.090 0.000 0.730 131 N CB -0.648 37.908 38.487 0.115 0.000 0.894 131 N HN 0.470 nan 8.380 nan 0.000 0.544 132 K N 0.723 120.921 120.400 -0.337 0.000 2.498 132 K HA 0.442 4.761 4.320 -0.002 0.000 0.254 132 K C -1.127 175.270 176.600 -0.338 0.000 0.933 132 K CA -0.861 55.272 56.287 -0.258 0.000 0.806 132 K CB 1.006 33.306 32.500 -0.333 0.000 1.301 132 K HN 0.226 nan 8.250 nan 0.000 0.432 133 M N 4.970 124.422 119.600 -0.246 0.000 2.294 133 M HA 0.407 4.886 4.480 -0.002 0.000 0.335 133 M C -1.785 174.334 176.300 -0.302 0.000 1.079 133 M CA -0.535 54.673 55.300 -0.154 0.000 0.982 133 M CB 0.663 33.206 32.600 -0.096 0.000 1.651 133 M HN 0.562 nan 8.290 nan 0.000 0.437 134 F N 4.324 124.242 119.950 -0.054 0.000 2.427 134 F HA 0.567 5.092 4.527 -0.002 0.000 0.346 134 F C 0.203 175.990 175.800 -0.023 0.000 1.120 134 F CA -0.507 57.463 58.000 -0.049 0.000 1.033 134 F CB 1.205 40.178 39.000 -0.045 0.000 1.126 134 F HN 0.702 nan 8.300 nan 0.000 0.462 135 C N 0.885 120.245 119.300 0.100 0.000 3.173 135 C HA 0.682 5.141 4.460 -0.002 0.000 0.310 135 C C -0.804 174.239 174.990 0.089 0.000 1.306 135 C CA -1.150 57.925 59.018 0.096 0.000 1.426 135 C CB 1.268 29.057 27.740 0.082 0.000 1.800 135 C HN 0.827 nan 8.230 nan 0.000 0.470 136 Q N 0.778 120.646 119.800 0.113 0.000 2.260 136 Q HA 0.440 4.779 4.340 -0.002 0.000 0.242 136 Q C -0.238 175.843 176.000 0.134 0.000 0.932 136 Q CA -0.499 55.370 55.803 0.109 0.000 0.891 136 Q CB 1.361 30.159 28.738 0.100 0.000 1.222 136 Q HN 0.758 nan 8.270 nan 0.000 0.453 137 L N 1.931 123.230 121.223 0.127 0.000 2.640 137 L HA -0.131 4.207 4.340 -0.002 0.000 0.280 137 L C 0.372 177.338 176.870 0.161 0.000 1.229 137 L CA 0.687 55.617 54.840 0.151 0.000 0.919 137 L CB 0.028 42.183 42.059 0.159 0.000 1.168 137 L HN 1.057 nan 8.230 nan 0.000 0.496 138 A N 3.298 126.227 122.820 0.181 0.000 2.771 138 A HA -0.204 4.115 4.320 -0.002 0.000 0.294 138 A C 0.222 177.890 177.584 0.140 0.000 1.500 138 A CA 1.166 53.299 52.037 0.159 0.000 0.829 138 A CB -1.428 17.654 19.000 0.136 0.000 0.998 138 A HN 0.620 nan 8.150 nan 0.000 0.526 139 K N 0.549 121.047 120.400 0.163 0.000 2.164 139 K HA 0.473 4.792 4.320 -0.002 0.000 0.258 139 K C 0.373 177.074 176.600 0.168 0.000 0.951 139 K CA -0.287 56.084 56.287 0.138 0.000 0.844 139 K CB 1.153 33.731 32.500 0.129 0.000 1.099 139 K HN 0.339 nan 8.250 nan 0.000 0.435 140 T N 1.329 115.955 114.554 0.119 0.000 2.923 140 T HA -0.058 4.291 4.350 -0.002 0.000 0.304 140 T C 0.050 174.885 174.700 0.224 0.000 1.044 140 T CA 0.366 62.546 62.100 0.133 0.000 1.141 140 T CB -0.084 68.784 68.868 0.001 0.000 1.023 140 T HN 0.457 nan 8.240 nan 0.000 0.533 141 C N 6.738 126.231 119.300 0.323 0.000 2.455 141 C HA 0.408 4.867 4.460 -0.002 0.000 0.321 141 C C -2.464 172.761 174.990 0.391 0.000 1.102 141 C CA -1.549 57.691 59.018 0.370 0.000 1.413 141 C CB 0.757 28.791 27.740 0.490 0.000 1.952 141 C HN 0.650 nan 8.230 nan 0.000 0.428 142 P HA 0.365 nan 4.420 nan 0.000 0.281 142 P C -0.874 176.523 177.300 0.163 0.000 1.252 142 P CA 0.052 63.275 63.100 0.205 0.000 0.778 142 P CB 0.854 32.657 31.700 0.171 0.000 0.895 143 V N 4.559 124.517 119.914 0.074 0.000 2.638 143 V HA 0.310 4.429 4.120 -0.002 0.000 0.306 143 V C -0.202 175.796 176.094 -0.159 0.000 1.052 143 V CA -0.600 61.647 62.300 -0.088 0.000 0.885 143 V CB 1.908 33.842 31.823 0.185 0.000 0.999 143 V HN 0.438 nan 8.190 nan 0.000 0.424 144 Q N 4.212 123.827 119.800 -0.307 0.000 2.282 144 Q HA 0.666 5.005 4.340 -0.002 0.000 0.260 144 Q C -1.178 174.810 176.000 -0.021 0.000 0.964 144 Q CA -0.516 55.201 55.803 -0.143 0.000 0.880 144 Q CB 2.465 31.195 28.738 -0.014 0.000 1.286 144 Q HN 0.603 nan 8.270 nan 0.000 0.445 145 L N 2.582 123.821 121.223 0.027 0.000 2.264 145 L HA 0.405 4.744 4.340 -0.002 0.000 0.287 145 L C -1.048 175.924 176.870 0.170 0.000 1.039 145 L CA -0.548 54.458 54.840 0.277 0.000 0.829 145 L CB 0.261 42.537 42.059 0.362 0.000 1.211 145 L HN 0.510 nan 8.230 nan 0.000 0.427 146 W N 4.162 125.554 121.300 0.153 0.000 2.361 146 W HA 0.570 5.229 4.660 -0.001 0.000 0.309 146 W C -0.176 176.470 176.519 0.212 0.000 1.122 146 W CA -0.542 56.875 57.345 0.120 0.000 1.208 146 W CB 1.759 31.230 29.460 0.019 0.000 1.246 146 W HN 0.197 nan 8.180 nan 0.000 0.490 147 V N 0.174 120.286 119.914 0.329 0.000 2.925 147 V HA 0.461 4.579 4.120 -0.002 0.000 0.311 147 V C 0.211 176.438 176.094 0.221 0.000 1.104 147 V CA -0.884 61.580 62.300 0.273 0.000 0.954 147 V CB 2.296 34.212 31.823 0.154 0.000 1.022 147 V HN 0.529 nan 8.190 nan 0.000 0.427 148 D N 2.129 122.655 120.400 0.209 0.000 2.084 148 D HA 0.005 4.644 4.640 -0.002 0.000 0.196 148 D C 1.068 177.454 176.300 0.143 0.000 0.985 148 D CA 2.033 56.132 54.000 0.164 0.000 0.826 148 D CB 0.151 41.032 40.800 0.135 0.000 0.978 148 D HN 0.850 nan 8.370 nan 0.000 0.456 149 S N -0.675 115.131 115.700 0.176 0.000 2.568 149 S HA 0.479 4.947 4.470 -0.002 0.000 0.302 149 S C -0.310 174.360 174.600 0.117 0.000 1.082 149 S CA -0.899 57.402 58.200 0.167 0.000 1.009 149 S CB 2.037 65.364 63.200 0.212 0.000 1.069 149 S HN -0.122 nan 8.310 nan 0.000 0.500 150 T N 4.393 118.968 114.554 0.035 0.000 2.752 150 T HA 0.340 4.689 4.350 -0.002 0.000 0.295 150 T C -2.148 172.365 174.700 -0.311 0.000 0.923 150 T CA -0.731 61.314 62.100 -0.092 0.000 1.112 150 T CB -0.040 68.824 68.868 -0.008 0.000 0.884 150 T HN 0.520 nan 8.240 nan 0.000 0.525 151 P HA 0.176 nan 4.420 nan 0.000 0.269 151 P C -2.507 174.492 177.300 -0.502 0.000 1.209 151 P CA -1.485 60.877 63.100 -1.229 0.000 0.776 151 P CB -0.218 30.588 31.700 -1.489 0.000 0.876 152 P HA 0.106 nan 4.420 nan 0.000 0.265 152 P C -2.432 174.808 177.300 -0.100 0.000 1.187 152 P CA -0.875 62.152 63.100 -0.122 0.000 0.766 152 P CB -1.063 30.605 31.700 -0.052 0.000 0.820 153 P HA 0.059 nan 4.420 nan 0.000 0.266 153 P C 1.090 178.374 177.300 -0.027 0.000 1.193 153 P CA 1.349 64.438 63.100 -0.019 0.000 0.770 153 P CB -0.088 31.603 31.700 -0.015 0.000 0.836 154 G N 0.650 109.440 108.800 -0.017 0.000 2.195 154 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.224 154 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.224 154 G C 0.361 175.242 174.900 -0.032 0.000 0.990 154 G CA -0.062 45.024 45.100 -0.024 0.000 0.639 154 G HN 0.616 nan 8.290 nan 0.000 0.514 155 T N 1.371 115.896 114.554 -0.047 0.000 2.926 155 T HA 0.530 4.879 4.350 -0.002 0.000 0.307 155 T C 0.582 175.266 174.700 -0.028 0.000 1.059 155 T CA 0.392 62.439 62.100 -0.089 0.000 1.122 155 T CB 0.944 69.670 68.868 -0.236 0.000 0.972 155 T HN 0.469 nan 8.240 nan 0.000 0.545 156 R N 0.846 121.315 120.500 -0.051 0.000 2.740 156 R HA 0.649 4.988 4.340 -0.002 0.000 0.282 156 R C -1.351 174.929 176.300 -0.034 0.000 0.969 156 R CA -0.766 55.319 56.100 -0.024 0.000 0.918 156 R CB 1.909 32.193 30.300 -0.027 0.000 1.175 156 R HN 0.363 nan 8.270 nan 0.000 0.464 157 V N 2.835 122.750 119.914 0.001 0.000 2.378 157 V HA 0.450 4.569 4.120 -0.002 0.000 0.288 157 V C -0.085 176.044 176.094 0.058 0.000 1.016 157 V CA -0.711 61.604 62.300 0.026 0.000 0.840 157 V CB 1.299 33.169 31.823 0.078 0.000 0.994 157 V HN 0.607 nan 8.190 nan 0.000 0.431 158 R N 3.287 123.826 120.500 0.064 0.000 2.598 158 R HA 0.855 5.194 4.340 -0.002 0.000 0.279 158 R C -0.593 175.768 176.300 0.102 0.000 0.984 158 R CA -0.364 55.776 56.100 0.066 0.000 0.999 158 R CB 1.747 32.067 30.300 0.034 0.000 1.114 158 R HN 0.794 nan 8.270 nan 0.000 0.493 159 A N 4.509 127.375 122.820 0.076 0.000 2.398 159 A HA 0.589 4.908 4.320 -0.002 0.000 0.301 159 A C -1.189 176.370 177.584 -0.040 0.000 1.041 159 A CA -0.729 51.315 52.037 0.011 0.000 0.711 159 A CB 1.556 20.556 19.000 0.000 0.000 1.240 159 A HN 0.786 nan 8.150 nan 0.000 0.420 160 M N 2.231 121.784 119.600 -0.078 0.000 2.520 160 M HA 0.731 5.210 4.480 -0.002 0.000 0.283 160 M C -1.418 174.808 176.300 -0.122 0.000 1.237 160 M CA -0.527 54.723 55.300 -0.083 0.000 0.885 160 M CB 2.181 34.750 32.600 -0.051 0.000 1.727 160 M HN 1.068 nan 8.290 nan 0.000 0.468 161 A N 4.365 127.109 122.820 -0.126 0.000 2.342 161 A HA 0.872 5.191 4.320 -0.002 0.000 0.323 161 A C -1.116 176.352 177.584 -0.194 0.000 1.125 161 A CA -0.759 51.180 52.037 -0.163 0.000 0.785 161 A CB 0.843 19.757 19.000 -0.143 0.000 1.221 161 A HN 0.923 nan 8.150 nan 0.000 0.463 162 I N -1.640 118.808 120.570 -0.204 0.000 2.828 162 I HA 0.622 4.791 4.170 -0.002 0.000 0.302 162 I C -1.228 174.761 176.117 -0.212 0.000 1.101 162 I CA -1.120 60.071 61.300 -0.182 0.000 1.031 162 I CB 1.677 39.637 38.000 -0.066 0.000 1.231 162 I HN 0.614 nan 8.210 nan 0.000 0.427 163 Y N 2.622 122.921 120.300 -0.003 0.000 2.497 163 Y HA 0.114 4.663 4.550 -0.002 0.000 0.334 163 Y C 1.533 177.442 175.900 0.016 0.000 1.199 163 Y CA 0.209 58.317 58.100 0.014 0.000 1.425 163 Y CB 1.085 39.584 38.460 0.065 0.000 1.291 163 Y HN 0.653 nan 8.280 nan 0.000 0.562 164 K N 1.487 121.992 120.400 0.175 0.000 2.103 164 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 164 K C -0.091 176.568 176.600 0.099 0.000 1.052 164 K CA 0.832 57.174 56.287 0.091 0.000 0.945 164 K CB 0.137 32.669 32.500 0.053 0.000 0.722 164 K HN 0.703 nan 8.250 nan 0.000 0.443 165 Q N 0.472 120.360 119.800 0.145 0.000 2.313 165 Q HA -0.000 4.339 4.340 -0.002 0.000 0.266 165 Q C 1.035 177.058 176.000 0.039 0.000 0.989 165 Q CA 0.034 55.887 55.803 0.083 0.000 0.890 165 Q CB 1.589 30.397 28.738 0.118 0.000 1.200 165 Q HN 0.285 nan 8.270 nan 0.000 0.396 166 S N 2.080 117.772 115.700 -0.013 0.000 2.400 166 S HA -0.272 4.197 4.470 -0.002 0.000 0.232 166 S C 1.187 175.741 174.600 -0.077 0.000 1.025 166 S CA 1.345 59.530 58.200 -0.026 0.000 0.993 166 S CB -0.122 63.061 63.200 -0.029 0.000 0.808 166 S HN 0.671 nan 8.310 nan 0.000 0.478 167 Q N 0.257 119.938 119.800 -0.199 0.000 2.515 167 Q HA 0.139 4.478 4.340 -0.002 0.000 0.212 167 Q C 1.034 176.804 176.000 -0.383 0.000 0.970 167 Q CA 1.008 56.626 55.803 -0.308 0.000 0.941 167 Q CB -0.367 28.120 28.738 -0.419 0.000 0.998 167 Q HN 0.722 nan 8.270 nan 0.000 0.518 168 H N -1.298 117.754 119.070 -0.030 0.000 3.170 168 H HA 0.303 4.858 4.556 -0.002 0.000 0.264 168 H C 1.268 176.645 175.328 0.081 0.000 1.113 168 H CA -0.030 55.978 56.048 -0.066 0.000 1.194 168 H CB 0.264 29.867 29.762 -0.265 0.000 1.553 168 H HN 0.220 nan 8.280 nan 0.000 0.538 169 M N 0.825 120.531 119.600 0.176 0.000 2.106 169 M HA -0.157 4.321 4.480 -0.002 0.000 0.259 169 M C 2.239 178.624 176.300 0.141 0.000 1.068 169 M CA 2.392 57.790 55.300 0.162 0.000 1.100 169 M CB -0.421 32.230 32.600 0.085 0.000 1.351 169 M HN 0.227 nan 8.290 nan 0.000 0.404 170 T N -2.491 112.127 114.554 0.107 0.000 3.072 170 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 170 T C 0.612 175.381 174.700 0.115 0.000 1.127 170 T CA 0.290 62.445 62.100 0.092 0.000 1.107 170 T CB -0.287 68.620 68.868 0.066 0.000 0.910 170 T HN 0.395 nan 8.240 nan 0.000 0.513 171 E N 1.691 121.990 120.200 0.164 0.000 2.223 171 E HA 0.311 4.660 4.350 -0.002 0.000 0.282 171 E C -0.739 175.992 176.600 0.218 0.000 1.046 171 E CA -0.540 55.964 56.400 0.173 0.000 0.857 171 E CB 1.004 30.791 29.700 0.146 0.000 1.055 171 E HN 0.131 nan 8.360 nan 0.000 0.409 172 V N 5.535 125.513 119.914 0.106 0.000 2.458 172 V HA -0.052 4.067 4.120 -0.002 0.000 0.287 172 V C 0.312 176.417 176.094 0.019 0.000 1.009 172 V CA -0.116 62.190 62.300 0.010 0.000 1.091 172 V CB 0.650 32.421 31.823 -0.087 0.000 0.960 172 V HN 0.449 nan 8.190 nan 0.000 0.476 173 V N 7.768 127.626 119.914 -0.092 0.000 2.529 173 V HA 0.340 4.459 4.120 -0.002 0.000 0.292 173 V C 0.524 176.577 176.094 -0.069 0.000 1.028 173 V CA 0.050 62.248 62.300 -0.170 0.000 1.074 173 V CB 0.128 31.669 31.823 -0.470 0.000 0.958 173 V HN 1.090 nan 8.190 nan 0.000 0.481 174 R N 3.922 124.441 120.500 0.032 0.000 2.781 174 R HA 0.672 5.011 4.340 -0.002 0.000 0.269 174 R C -0.791 175.574 176.300 0.109 0.000 1.025 174 R CA -1.208 54.954 56.100 0.104 0.000 0.914 174 R CB 1.661 32.030 30.300 0.116 0.000 1.236 174 R HN 0.453 nan 8.270 nan 0.000 0.465 175 R N 0.263 120.843 120.500 0.132 0.000 2.679 175 R HA 0.211 4.550 4.340 -0.002 0.000 0.269 175 R C 0.383 176.750 176.300 0.111 0.000 1.076 175 R CA -0.178 55.985 56.100 0.104 0.000 1.160 175 R CB 0.431 30.804 30.300 0.121 0.000 1.054 175 R HN 0.797 nan 8.270 nan 0.000 0.507 176 C N 0.837 120.206 119.300 0.115 0.000 2.639 176 C HA 0.233 4.691 4.460 -0.002 0.000 0.360 176 C C -1.181 173.904 174.990 0.159 0.000 1.351 176 C CA -1.537 57.563 59.018 0.137 0.000 2.408 176 C CB 0.481 28.318 27.740 0.163 0.000 2.517 176 C HN 0.605 nan 8.230 nan 0.000 0.696 177 P HA -0.186 nan 4.420 nan 0.000 0.216 177 P C 1.667 179.045 177.300 0.129 0.000 1.150 177 P CA 1.891 65.057 63.100 0.111 0.000 0.837 177 P CB -0.404 31.350 31.700 0.090 0.000 0.786 178 H N -0.759 118.366 119.070 0.091 0.000 2.261 178 H HA -0.145 4.410 4.556 -0.002 0.000 0.301 178 H C 1.797 177.148 175.328 0.038 0.000 1.067 178 H CA 1.865 57.947 56.048 0.056 0.000 1.297 178 H CB -0.552 29.248 29.762 0.063 0.000 1.377 178 H HN 0.161 nan 8.280 nan 0.000 0.492 179 H N 0.451 119.527 119.070 0.009 0.000 2.421 179 H HA -0.065 4.489 4.556 -0.002 0.000 0.298 179 H C 2.307 177.604 175.328 -0.053 0.000 1.087 179 H CA 1.268 57.289 56.048 -0.044 0.000 1.330 179 H CB -0.075 29.737 29.762 0.084 0.000 1.388 179 H HN 0.519 nan 8.280 nan 0.000 0.526 180 E N 0.296 120.557 120.200 0.103 0.000 2.265 180 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 180 E C 1.576 178.169 176.600 -0.013 0.000 0.996 180 E CA 0.712 57.143 56.400 0.051 0.000 0.832 180 E CB 0.185 29.922 29.700 0.062 0.000 0.756 180 E HN 0.155 nan 8.360 nan 0.000 0.491 181 R N -0.927 119.536 120.500 -0.063 0.000 2.437 181 R HA 0.146 4.484 4.340 -0.002 0.000 0.257 181 R C 1.453 177.662 176.300 -0.151 0.000 0.927 181 R CA 0.133 56.179 56.100 -0.091 0.000 1.078 181 R CB -0.565 29.689 30.300 -0.078 0.000 1.161 181 R HN 0.097 nan 8.270 nan 0.000 0.529 182 C N 0.977 120.143 119.300 -0.223 0.000 2.399 182 C HA -0.013 4.445 4.460 -0.002 0.000 0.296 182 C C 0.407 175.314 174.990 -0.138 0.000 1.415 182 C CA 1.136 59.996 59.018 -0.263 0.000 1.798 182 C CB -1.494 26.062 27.740 -0.307 0.000 1.802 182 C HN 0.618 nan 8.230 nan 0.000 0.549 183 S N 1.031 116.674 115.700 -0.096 0.000 3.572 183 S HA -0.177 4.292 4.470 -0.002 0.000 0.394 183 S C 0.068 174.636 174.600 -0.053 0.000 0.923 183 S CA 1.014 59.174 58.200 -0.066 0.000 1.291 183 S CB -0.980 62.184 63.200 -0.061 0.000 0.914 183 S HN 0.944 nan 8.310 nan 0.000 0.545 184 D N -1.770 118.604 120.400 -0.043 0.000 2.563 184 D HA 0.281 4.920 4.640 -0.002 0.000 0.237 184 D C 0.331 176.620 176.300 -0.019 0.000 1.282 184 D CA -0.320 53.667 54.000 -0.021 0.000 0.816 184 D CB 0.012 40.812 40.800 -0.001 0.000 1.066 184 D HN 0.286 nan 8.370 nan 0.000 0.501 185 S N 0.775 116.451 115.700 -0.039 0.000 2.606 185 S HA 0.209 4.677 4.470 -0.002 0.000 0.257 185 S C 0.659 175.233 174.600 -0.044 0.000 1.327 185 S CA 0.146 58.312 58.200 -0.057 0.000 0.984 185 S CB 0.784 63.931 63.200 -0.088 0.000 0.941 185 S HN 0.437 nan 8.310 nan 0.000 0.576 186 D N -1.531 118.838 120.400 -0.052 0.000 2.433 186 D HA 0.266 4.905 4.640 -0.002 0.000 0.211 186 D C 0.987 177.265 176.300 -0.037 0.000 1.114 186 D CA 0.471 54.453 54.000 -0.031 0.000 0.837 186 D CB -0.217 40.578 40.800 -0.009 0.000 0.984 186 D HN 0.773 nan 8.370 nan 0.000 0.505 187 G N 0.324 109.085 108.800 -0.063 0.000 2.176 187 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.232 187 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.232 187 G C 0.672 175.531 174.900 -0.068 0.000 0.986 187 G CA 0.439 45.503 45.100 -0.060 0.000 0.643 187 G HN 0.390 nan 8.290 nan 0.000 0.522 188 L N -0.846 120.321 121.223 -0.093 0.000 2.758 188 L HA 0.622 4.960 4.340 -0.002 0.000 0.234 188 L C 1.507 178.183 176.870 -0.323 0.000 1.049 188 L CA 0.511 55.304 54.840 -0.079 0.000 0.908 188 L CB 0.053 42.147 42.059 0.059 0.000 1.362 188 L HN 0.356 nan 8.230 nan 0.000 0.499 189 A N 1.482 124.002 122.820 -0.499 0.000 2.320 189 A HA 0.572 4.891 4.320 -0.002 0.000 0.287 189 A C -2.401 174.772 177.584 -0.685 0.000 1.181 189 A CA -1.179 50.231 52.037 -1.045 0.000 0.831 189 A CB -0.319 18.267 19.000 -0.691 0.000 1.102 189 A HN -0.096 nan 8.150 nan 0.000 0.513 190 P HA 0.095 nan 4.420 nan 0.000 0.268 190 P C -1.741 175.337 177.300 -0.371 0.000 1.204 190 P CA -1.001 61.761 63.100 -0.563 0.000 0.768 190 P CB 0.407 31.627 31.700 -0.802 0.000 0.842 191 P HA -0.197 nan 4.420 nan 0.000 0.222 191 P C 0.807 178.085 177.300 -0.037 0.000 1.142 191 P CA 1.561 64.598 63.100 -0.105 0.000 0.788 191 P CB 0.229 31.884 31.700 -0.076 0.000 0.767 192 Q N -1.669 118.107 119.800 -0.040 0.000 2.302 192 Q HA 0.017 4.356 4.340 -0.002 0.000 0.202 192 Q C 0.887 177.001 176.000 0.191 0.000 0.936 192 Q CA 0.214 56.072 55.803 0.091 0.000 0.886 192 Q CB -0.434 28.397 28.738 0.155 0.000 0.986 192 Q HN 0.549 nan 8.270 nan 0.000 0.487 193 H N 0.465 119.475 119.070 -0.101 0.000 3.004 193 H HA -0.050 4.505 4.556 -0.002 0.000 0.316 193 H C 0.795 176.155 175.328 0.054 0.000 1.014 193 H CA -0.574 55.465 56.048 -0.014 0.000 1.454 193 H CB 1.083 30.811 29.762 -0.056 0.000 1.472 193 H HN 0.124 nan 8.280 nan 0.000 0.571 194 L N 5.265 126.586 121.223 0.163 0.000 2.072 194 L HA 0.065 4.404 4.340 -0.002 0.000 0.205 194 L C 0.475 177.359 176.870 0.023 0.000 1.079 194 L CA 1.512 56.409 54.840 0.095 0.000 0.752 194 L CB 0.208 42.314 42.059 0.077 0.000 0.906 194 L HN 0.478 nan 8.230 nan 0.000 0.436 195 I N 1.017 121.579 120.570 -0.013 0.000 2.321 195 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 195 I C 0.165 176.367 176.117 0.141 0.000 0.998 195 I CA -0.296 60.932 61.300 -0.121 0.000 1.227 195 I CB 0.928 38.807 38.000 -0.201 0.000 1.368 195 I HN 0.105 nan 8.210 nan 0.000 0.466 196 R N 4.161 124.744 120.500 0.138 0.000 2.902 196 R HA 0.831 5.170 4.340 -0.002 0.000 0.258 196 R C -1.278 175.130 176.300 0.179 0.000 1.071 196 R CA -1.001 55.269 56.100 0.283 0.000 1.024 196 R CB 2.614 33.045 30.300 0.219 0.000 1.184 196 R HN 0.305 nan 8.270 nan 0.000 0.492 197 V N 1.096 121.088 119.914 0.130 0.000 2.483 197 V HA 0.192 4.311 4.120 -0.002 0.000 0.297 197 V C -0.494 175.615 176.094 0.023 0.000 1.027 197 V CA -0.725 61.558 62.300 -0.029 0.000 0.855 197 V CB 1.577 33.300 31.823 -0.165 0.000 0.995 197 V HN 0.713 nan 8.190 nan 0.000 0.424 198 E N 3.344 123.558 120.200 0.022 0.000 2.259 198 E HA 0.517 4.866 4.350 -0.002 0.000 0.281 198 E C 1.142 177.757 176.600 0.025 0.000 1.027 198 E CA 0.717 57.140 56.400 0.037 0.000 0.838 198 E CB 1.176 30.902 29.700 0.043 0.000 1.066 198 E HN 0.959 nan 8.360 nan 0.000 0.401 199 G N 4.680 113.490 108.800 0.017 0.000 2.383 199 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.229 199 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.229 199 G C 0.396 175.294 174.900 -0.003 0.000 1.089 199 G CA 0.056 45.161 45.100 0.008 0.000 0.640 199 G HN 0.619 nan 8.290 nan 0.000 0.510 200 N N 1.441 120.132 118.700 -0.015 0.000 2.452 200 N HA 0.217 4.955 4.740 -0.002 0.000 0.266 200 N C 0.989 176.491 175.510 -0.013 0.000 1.209 200 N CA -0.235 52.796 53.050 -0.030 0.000 0.929 200 N CB 0.810 39.259 38.487 -0.062 0.000 1.063 200 N HN 0.149 nan 8.380 nan 0.000 0.472 201 L N 3.886 125.101 121.223 -0.014 0.000 2.612 201 L HA 0.120 4.458 4.340 -0.002 0.000 0.230 201 L C 0.811 177.677 176.870 -0.007 0.000 1.140 201 L CA 0.730 55.567 54.840 -0.004 0.000 0.896 201 L CB -0.298 41.757 42.059 -0.007 0.000 1.065 201 L HN 0.468 nan 8.230 nan 0.000 0.447 202 R N -1.394 119.093 120.500 -0.021 0.000 2.613 202 R HA 0.197 4.536 4.340 -0.002 0.000 0.361 202 R C 0.188 176.464 176.300 -0.040 0.000 1.072 202 R CA -0.204 55.880 56.100 -0.027 0.000 1.089 202 R CB 1.108 31.386 30.300 -0.037 0.000 1.343 202 R HN -0.017 nan 8.270 nan 0.000 0.571 203 V N 1.345 121.236 119.914 -0.037 0.000 2.811 203 V HA 0.103 4.222 4.120 -0.002 0.000 0.302 203 V C -0.165 175.878 176.094 -0.085 0.000 1.063 203 V CA 0.242 62.486 62.300 -0.094 0.000 1.088 203 V CB 1.444 33.221 31.823 -0.077 0.000 0.982 203 V HN 0.306 nan 8.190 nan 0.000 0.485 204 E N 4.141 124.222 120.200 -0.199 0.000 2.275 204 E HA 0.415 4.763 4.350 -0.002 0.000 0.270 204 E C -2.082 174.379 176.600 -0.232 0.000 0.882 204 E CA -0.646 55.692 56.400 -0.103 0.000 0.758 204 E CB 1.680 31.352 29.700 -0.048 0.000 1.195 204 E HN 0.704 nan 8.360 nan 0.000 0.419 205 Y N 2.666 122.995 120.300 0.049 0.000 2.377 205 Y HA 0.483 5.032 4.550 -0.002 0.000 0.339 205 Y C -0.333 175.644 175.900 0.127 0.000 1.011 205 Y CA -0.866 57.304 58.100 0.117 0.000 1.093 205 Y CB 1.631 40.111 38.460 0.032 0.000 1.201 205 Y HN 0.441 nan 8.280 nan 0.000 0.455 206 L N 3.262 124.680 121.223 0.325 0.000 2.386 206 L HA 0.630 4.969 4.340 -0.002 0.000 0.271 206 L C -1.539 175.503 176.870 0.286 0.000 0.993 206 L CA -0.500 54.476 54.840 0.226 0.000 0.819 206 L CB 1.690 43.824 42.059 0.125 0.000 1.294 206 L HN 0.499 nan 8.230 nan 0.000 0.414 207 D N 2.845 123.390 120.400 0.242 0.000 2.425 207 D HA 0.226 4.865 4.640 -0.002 0.000 0.240 207 D C -1.131 175.276 176.300 0.179 0.000 1.080 207 D CA -0.031 54.147 54.000 0.296 0.000 0.836 207 D CB 1.546 42.514 40.800 0.279 0.000 1.125 207 D HN 0.594 nan 8.370 nan 0.000 0.525 208 D N 0.610 121.092 120.400 0.138 0.000 2.417 208 D HA -0.008 4.631 4.640 -0.002 0.000 0.250 208 D C 1.698 177.959 176.300 -0.064 0.000 1.166 208 D CA -0.119 53.893 54.000 0.019 0.000 0.881 208 D CB 0.798 41.583 40.800 -0.026 0.000 1.164 208 D HN 0.303 nan 8.370 nan 0.000 0.467 209 R N 2.500 122.955 120.500 -0.074 0.000 2.237 209 R HA -0.100 4.239 4.340 -0.002 0.000 0.219 209 R C 0.291 176.396 176.300 -0.326 0.000 1.080 209 R CA 1.133 57.163 56.100 -0.117 0.000 0.995 209 R CB -0.132 30.139 30.300 -0.049 0.000 0.875 209 R HN 0.343 nan 8.270 nan 0.000 0.462 210 N N 0.107 118.586 118.700 -0.368 0.000 2.646 210 N HA -0.063 4.676 4.740 -0.002 0.000 0.214 210 N C 1.360 176.484 175.510 -0.643 0.000 1.042 210 N CA 1.300 54.075 53.050 -0.460 0.000 0.925 210 N CB 0.235 38.589 38.487 -0.221 0.000 1.383 210 N HN 0.297 nan 8.380 nan 0.000 0.439 211 T N -2.234 112.098 114.554 -0.371 0.000 3.088 211 T HA 0.085 4.434 4.350 -0.002 0.000 0.259 211 T C 0.291 174.937 174.700 -0.090 0.000 1.122 211 T CA 0.307 62.287 62.100 -0.201 0.000 1.095 211 T CB -0.369 68.458 68.868 -0.067 0.000 0.930 211 T HN 0.177 nan 8.240 nan 0.000 0.508 212 F N -0.861 119.102 119.950 0.022 0.000 2.705 212 F HA -0.167 4.359 4.527 -0.002 0.000 0.413 212 F C 0.760 176.552 175.800 -0.013 0.000 0.588 212 F CA -0.077 57.937 58.000 0.024 0.000 1.187 212 F CB -1.965 37.036 39.000 0.002 0.000 1.737 212 F HN 0.195 nan 8.300 nan 0.000 0.285 213 R N 0.713 121.268 120.500 0.093 0.000 2.697 213 R HA 0.222 4.561 4.340 -0.002 0.000 0.265 213 R C 0.005 176.364 176.300 0.098 0.000 1.009 213 R CA 0.653 56.759 56.100 0.011 0.000 1.099 213 R CB -0.012 30.290 30.300 0.003 0.000 0.965 213 R HN 0.361 nan 8.270 nan 0.000 0.428 214 H N -0.193 118.837 119.070 -0.066 0.000 2.457 214 H HA 0.517 5.072 4.556 -0.002 0.000 0.335 214 H C -0.288 174.883 175.328 -0.262 0.000 1.115 214 H CA -0.625 55.264 56.048 -0.266 0.000 1.219 214 H CB 1.628 31.040 29.762 -0.583 0.000 1.471 214 H HN 0.709 nan 8.280 nan 0.000 0.491 215 S N 1.941 117.597 115.700 -0.072 0.000 2.565 215 S HA 0.469 4.938 4.470 -0.002 0.000 0.269 215 S C -1.501 173.124 174.600 0.040 0.000 1.153 215 S CA -0.900 57.288 58.200 -0.020 0.000 0.835 215 S CB 1.883 65.089 63.200 0.009 0.000 1.122 215 S HN 0.429 nan 8.310 nan 0.000 0.462 216 V N 1.507 121.409 119.914 -0.021 0.000 2.638 216 V HA 0.912 5.030 4.120 -0.002 0.000 0.306 216 V C -0.881 175.145 176.094 -0.113 0.000 1.052 216 V CA -0.257 61.927 62.300 -0.194 0.000 0.885 216 V CB 1.364 32.986 31.823 -0.334 0.000 0.999 216 V HN 1.477 nan 8.190 nan 0.000 0.424 217 V N 7.341 127.159 119.914 -0.161 0.000 2.914 217 V HA 0.956 5.074 4.120 -0.002 0.000 0.314 217 V C -1.035 174.993 176.094 -0.109 0.000 1.084 217 V CA 0.222 62.475 62.300 -0.078 0.000 0.963 217 V CB 2.309 34.108 31.823 -0.041 0.000 1.025 217 V HN 1.667 nan 8.190 nan 0.000 0.432 218 V N 2.714 122.586 119.914 -0.071 0.000 2.971 218 V HA 0.799 4.918 4.120 -0.002 0.000 0.309 218 V C -2.882 173.180 176.094 -0.054 0.000 1.130 218 V CA -2.104 60.145 62.300 -0.083 0.000 0.964 218 V CB 1.936 33.688 31.823 -0.117 0.000 1.029 218 V HN 0.835 nan 8.190 nan 0.000 0.427 219 P HA 0.119 nan 4.420 nan 0.000 0.271 219 P C -1.098 176.179 177.300 -0.038 0.000 1.218 219 P CA 0.162 63.241 63.100 -0.034 0.000 0.780 219 P CB 0.458 32.130 31.700 -0.045 0.000 0.901 220 Y N 2.561 122.791 120.300 -0.117 0.000 2.425 220 Y HA 0.131 4.680 4.550 -0.002 0.000 0.331 220 Y C 0.262 176.086 175.900 -0.127 0.000 1.157 220 Y CA 0.505 58.523 58.100 -0.136 0.000 1.372 220 Y CB 0.515 38.870 38.460 -0.174 0.000 1.253 220 Y HN 0.291 nan 8.280 nan 0.000 0.536 221 E N 7.450 127.042 120.200 -1.013 0.000 2.238 221 E HA 0.352 4.701 4.350 -0.002 0.000 0.267 221 E C -2.656 173.382 176.600 -0.938 0.000 0.887 221 E CA -2.352 53.614 56.400 -0.723 0.000 0.769 221 E CB 1.575 31.024 29.700 -0.420 0.000 1.187 221 E HN 0.499 nan 8.360 nan 0.000 0.416 222 P HA 0.142 nan 4.420 nan 0.000 0.270 222 P C -2.461 174.670 177.300 -0.281 0.000 1.223 222 P CA -1.054 61.870 63.100 -0.292 0.000 0.785 222 P CB -0.258 31.365 31.700 -0.129 0.000 0.923 223 P HA -0.059 nan 4.420 nan 0.000 0.261 223 P C 0.021 177.217 177.300 -0.175 0.000 1.173 223 P CA 0.480 63.449 63.100 -0.218 0.000 0.760 223 P CB 0.088 31.663 31.700 -0.209 0.000 0.783 224 E N 3.205 123.302 120.200 -0.172 0.000 2.404 224 E HA 0.074 4.422 4.350 -0.002 0.000 0.261 224 E C 0.054 176.596 176.600 -0.096 0.000 1.074 224 E CA -0.654 55.670 56.400 -0.126 0.000 0.917 224 E CB 0.173 29.804 29.700 -0.115 0.000 0.965 224 E HN 0.294 nan 8.360 nan 0.000 0.433 225 V N -0.319 119.552 119.914 -0.071 0.000 2.726 225 V HA 0.258 4.376 4.120 -0.002 0.000 0.304 225 V C 1.248 177.316 176.094 -0.043 0.000 1.115 225 V CA 0.799 63.068 62.300 -0.051 0.000 1.264 225 V CB -0.505 31.296 31.823 -0.037 0.000 0.867 225 V HN 1.124 nan 8.190 nan 0.000 0.498 226 G N 3.243 112.021 108.800 -0.036 0.000 4.677 226 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.215 226 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.215 226 G C 0.513 175.394 174.900 -0.031 0.000 1.506 226 G CA 0.556 45.643 45.100 -0.022 0.000 1.016 226 G HN 2.246 nan 8.290 nan 0.000 0.653 227 S N 1.622 117.290 115.700 -0.053 0.000 2.572 227 S HA 0.495 4.964 4.470 -0.002 0.000 0.279 227 S C 0.090 174.596 174.600 -0.158 0.000 1.341 227 S CA 0.548 58.697 58.200 -0.084 0.000 1.043 227 S CB 1.498 64.635 63.200 -0.104 0.000 0.887 227 S HN 0.399 nan 8.310 nan 0.000 0.516 228 D N 0.877 121.143 120.400 -0.223 0.000 2.460 228 D HA 0.240 4.879 4.640 -0.002 0.000 0.229 228 D C 0.454 176.321 176.300 -0.721 0.000 1.170 228 D CA -0.045 53.758 54.000 -0.328 0.000 0.827 228 D CB -0.612 40.089 40.800 -0.164 0.000 0.973 228 D HN 0.685 nan 8.370 nan 0.000 0.496 229 C N -2.141 116.740 119.300 -0.698 0.000 3.335 229 C HA 0.748 5.207 4.460 -0.002 0.000 0.356 229 C C -0.177 174.544 174.990 -0.448 0.000 1.570 229 C CA -0.679 57.834 59.018 -0.842 0.000 1.271 229 C CB 1.529 28.425 27.740 -1.407 0.000 1.873 229 C HN 0.010 nan 8.230 nan 0.000 0.439 230 T N 1.625 115.964 114.554 -0.358 0.000 2.797 230 T HA 0.676 5.025 4.350 -0.002 0.000 0.279 230 T C -0.342 174.217 174.700 -0.234 0.000 0.991 230 T CA 0.064 61.996 62.100 -0.279 0.000 0.979 230 T CB 1.446 70.140 68.868 -0.291 0.000 0.943 230 T HN 0.872 nan 8.240 nan 0.000 0.444 231 T N 3.553 117.956 114.554 -0.251 0.000 2.823 231 T HA 0.634 4.983 4.350 -0.002 0.000 0.279 231 T C -0.230 174.258 174.700 -0.354 0.000 0.998 231 T CA -0.543 61.394 62.100 -0.272 0.000 0.994 231 T CB 0.760 69.452 68.868 -0.293 0.000 0.960 231 T HN 0.410 nan 8.240 nan 0.000 0.448 232 I N 2.663 123.037 120.570 -0.327 0.000 2.433 232 I HA 0.276 4.445 4.170 -0.002 0.000 0.292 232 I C -0.226 175.619 176.117 -0.453 0.000 1.001 232 I CA -0.970 60.078 61.300 -0.420 0.000 1.119 232 I CB 1.496 39.237 38.000 -0.433 0.000 1.289 232 I HN 0.559 nan 8.210 nan 0.000 0.438 233 H N 6.476 125.403 119.070 -0.239 0.000 2.914 233 H HA 0.244 4.799 4.556 -0.002 0.000 0.264 233 H C -0.812 174.432 175.328 -0.139 0.000 1.433 233 H CA -0.229 55.752 56.048 -0.112 0.000 1.342 233 H CB -0.164 29.564 29.762 -0.056 0.000 1.582 233 H HN 0.333 nan 8.280 nan 0.000 0.525 234 Y N 1.467 121.876 120.300 0.182 0.000 2.326 234 Y HA 0.188 4.737 4.550 -0.002 0.000 0.333 234 Y C 0.984 176.962 175.900 0.130 0.000 1.240 234 Y CA 0.230 58.399 58.100 0.114 0.000 1.365 234 Y CB 1.067 39.607 38.460 0.134 0.000 1.289 234 Y HN 0.306 nan 8.280 nan 0.000 0.548 235 K N 1.926 122.438 120.400 0.187 0.000 2.482 235 K HA 0.369 4.688 4.320 -0.002 0.000 0.251 235 K C -2.192 174.410 176.600 0.004 0.000 0.936 235 K CA -0.721 55.665 56.287 0.164 0.000 0.791 235 K CB 1.000 33.580 32.500 0.135 0.000 1.213 235 K HN 0.587 nan 8.250 nan 0.000 0.428 236 Y N 3.950 124.345 120.300 0.158 0.000 2.353 236 Y HA 0.244 4.793 4.550 -0.002 0.000 0.340 236 Y C 0.615 176.568 175.900 0.089 0.000 0.972 236 Y CA -0.802 57.366 58.100 0.114 0.000 1.157 236 Y CB 1.438 39.951 38.460 0.088 0.000 1.157 236 Y HN 0.391 nan 8.280 nan 0.000 0.495 237 M N 3.143 122.839 119.600 0.160 0.000 2.854 237 M HA 0.220 4.699 4.480 -0.002 0.000 0.251 237 M C -0.649 175.659 176.300 0.014 0.000 1.301 237 M CA 0.138 55.516 55.300 0.130 0.000 1.059 237 M CB -0.675 32.000 32.600 0.125 0.000 1.419 237 M HN 0.591 nan 8.290 nan 0.000 0.467 238 C N 1.017 120.293 119.300 -0.040 0.000 3.218 238 C HA 0.344 4.802 4.460 -0.002 0.000 0.420 238 C C -0.845 174.078 174.990 -0.113 0.000 0.987 238 C CA -1.093 57.760 59.018 -0.276 0.000 1.196 238 C CB 1.303 28.941 27.740 -0.170 0.000 1.576 238 C HN 0.523 nan 8.230 nan 0.000 0.594 239 N N 2.500 121.117 118.700 -0.138 0.000 2.518 239 N HA 0.125 4.864 4.740 -0.002 0.000 0.266 239 N C 1.114 176.615 175.510 -0.016 0.000 1.196 239 N CA 0.185 53.219 53.050 -0.026 0.000 0.947 239 N CB 1.605 40.100 38.487 0.013 0.000 1.098 239 N HN 0.747 nan 8.380 nan 0.000 0.450 240 S N 0.534 116.231 115.700 -0.005 0.000 2.440 240 S HA -0.153 4.316 4.470 -0.002 0.000 0.240 240 S C 1.733 176.342 174.600 0.015 0.000 1.014 240 S CA 1.403 59.604 58.200 0.001 0.000 0.980 240 S CB -0.093 63.099 63.200 -0.013 0.000 0.775 240 S HN 0.760 nan 8.310 nan 0.000 0.499 241 S N -0.622 115.087 115.700 0.016 0.000 2.548 241 S HA 0.130 4.599 4.470 -0.002 0.000 0.215 241 S C 0.636 175.247 174.600 0.018 0.000 0.976 241 S CA -0.420 57.791 58.200 0.018 0.000 0.908 241 S CB -0.647 62.565 63.200 0.021 0.000 0.781 241 S HN 0.379 nan 8.310 nan 0.000 0.519 242 C N 5.013 124.324 119.300 0.018 0.000 2.517 242 C HA 0.203 4.662 4.460 -0.002 0.000 0.403 242 C C 1.065 176.074 174.990 0.033 0.000 1.467 242 C CA -0.523 58.514 59.018 0.032 0.000 1.542 242 C CB -1.551 26.203 27.740 0.023 0.000 2.482 242 C HN 0.669 nan 8.230 nan 0.000 0.610 243 M N 3.622 123.241 119.600 0.031 0.000 2.185 243 M HA 0.506 4.985 4.480 -0.002 0.000 0.357 243 M C 1.005 177.328 176.300 0.039 0.000 1.260 243 M CA 0.783 56.096 55.300 0.022 0.000 1.124 243 M CB 0.121 32.729 32.600 0.012 0.000 1.600 243 M HN 0.879 nan 8.290 nan 0.000 0.467 244 G N 1.562 110.379 108.800 0.029 0.000 2.184 244 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.206 244 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.206 244 G C 0.100 175.031 174.900 0.052 0.000 0.995 244 G CA -0.147 44.977 45.100 0.041 0.000 0.651 244 G HN 1.145 nan 8.290 nan 0.000 0.511 245 G N -0.558 108.273 108.800 0.051 0.000 2.710 245 G HA2 0.515 4.474 3.960 -0.002 0.000 0.198 245 G HA3 0.515 4.474 3.960 -0.002 0.000 0.198 245 G C 1.287 176.240 174.900 0.087 0.000 1.797 245 G CA 0.567 45.710 45.100 0.071 0.000 0.759 245 G HN 0.230 nan 8.290 nan 0.000 0.808 246 M N 0.328 119.987 119.600 0.097 0.000 2.447 246 M HA 0.171 4.650 4.480 -0.002 0.000 0.264 246 M C 0.978 177.303 176.300 0.042 0.000 1.095 246 M CA 0.386 55.779 55.300 0.155 0.000 1.125 246 M CB -0.070 32.614 32.600 0.140 0.000 1.389 246 M HN 0.393 nan 8.290 nan 0.000 0.459 247 N N 2.265 120.972 118.700 0.012 0.000 2.698 247 N HA -0.237 4.502 4.740 -0.002 0.000 0.258 247 N C -0.470 175.027 175.510 -0.022 0.000 0.978 247 N CA 0.934 53.975 53.050 -0.015 0.000 0.777 247 N CB -0.503 37.957 38.487 -0.045 0.000 0.907 247 N HN 0.460 nan 8.380 nan 0.000 0.543 248 R N -3.024 117.478 120.500 0.004 0.000 3.954 248 R HA -0.250 4.089 4.340 -0.002 0.000 0.422 248 R C -0.549 175.758 176.300 0.012 0.000 1.091 248 R CA 1.382 57.487 56.100 0.008 0.000 1.168 248 R CB -1.395 28.907 30.300 0.003 0.000 1.752 248 R HN 0.496 nan 8.270 nan 0.000 0.547 249 R N 1.480 121.989 120.500 0.014 0.000 2.265 249 R HA 0.231 4.569 4.340 -0.002 0.000 0.314 249 R C -2.279 174.103 176.300 0.137 0.000 1.053 249 R CA -1.790 54.331 56.100 0.036 0.000 0.931 249 R CB 0.575 30.794 30.300 -0.135 0.000 1.024 249 R HN -0.130 nan 8.270 nan 0.000 0.457 250 P HA -0.020 nan 4.420 nan 0.000 0.266 250 P C -0.545 176.806 177.300 0.084 0.000 1.195 250 P CA 0.234 63.366 63.100 0.054 0.000 0.768 250 P CB 0.465 32.184 31.700 0.032 0.000 0.838 251 I N -0.698 119.850 120.570 -0.036 0.000 2.865 251 I HA 0.582 4.750 4.170 -0.002 0.000 0.302 251 I C -1.394 174.628 176.117 -0.159 0.000 1.140 251 I CA -1.264 59.964 61.300 -0.120 0.000 1.021 251 I CB 1.988 39.850 38.000 -0.231 0.000 1.233 251 I HN 0.056 nan 8.210 nan 0.000 0.427 252 L N 3.061 124.177 121.223 -0.177 0.000 2.322 252 L HA 0.666 5.005 4.340 -0.002 0.000 0.269 252 L C -0.249 176.437 176.870 -0.308 0.000 1.012 252 L CA -0.672 54.028 54.840 -0.233 0.000 0.815 252 L CB 2.255 44.218 42.059 -0.161 0.000 1.295 252 L HN 0.662 nan 8.230 nan 0.000 0.438 253 T N 2.171 116.409 114.554 -0.527 0.000 2.823 253 T HA 0.614 4.962 4.350 -0.002 0.000 0.279 253 T C -0.352 174.084 174.700 -0.441 0.000 0.998 253 T CA -0.292 61.492 62.100 -0.527 0.000 0.994 253 T CB 1.398 69.793 68.868 -0.788 0.000 0.960 253 T HN 0.253 nan 8.240 nan 0.000 0.448 254 I N 4.012 124.447 120.570 -0.225 0.000 2.355 254 I HA 0.376 4.545 4.170 -0.002 0.000 0.288 254 I C -0.613 175.498 176.117 -0.010 0.000 0.999 254 I CA -0.900 60.346 61.300 -0.090 0.000 1.163 254 I CB 1.283 39.258 38.000 -0.041 0.000 1.316 254 I HN 0.344 nan 8.210 nan 0.000 0.454 255 I N 5.627 126.252 120.570 0.092 0.000 2.321 255 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 255 I C 0.193 176.494 176.117 0.307 0.000 0.998 255 I CA -0.156 61.271 61.300 0.212 0.000 1.227 255 I CB 1.109 39.303 38.000 0.324 0.000 1.368 255 I HN 0.479 nan 8.210 nan 0.000 0.466 256 T N 6.883 121.572 114.554 0.225 0.000 2.856 256 T HA 0.552 4.901 4.350 -0.002 0.000 0.283 256 T C -0.480 174.249 174.700 0.047 0.000 1.008 256 T CA -0.529 61.680 62.100 0.180 0.000 0.997 256 T CB 2.277 71.202 68.868 0.095 0.000 0.992 256 T HN 0.266 nan 8.240 nan 0.000 0.454 257 L N 3.801 124.974 121.223 -0.083 0.000 2.296 257 L HA 0.592 4.931 4.340 -0.002 0.000 0.286 257 L C -0.265 176.520 176.870 -0.141 0.000 1.023 257 L CA -0.130 54.535 54.840 -0.292 0.000 0.812 257 L CB 0.629 42.289 42.059 -0.666 0.000 1.223 257 L HN 0.800 nan 8.230 nan 0.000 0.421 258 E N 1.915 122.041 120.200 -0.124 0.000 2.366 258 E HA 0.442 4.791 4.350 -0.002 0.000 0.278 258 E C -1.538 175.013 176.600 -0.081 0.000 0.923 258 E CA -0.973 55.383 56.400 -0.074 0.000 0.761 258 E CB 1.530 31.206 29.700 -0.040 0.000 1.231 258 E HN 0.548 nan 8.360 nan 0.000 0.443 259 D N 1.142 121.508 120.400 -0.057 0.000 2.356 259 D HA -0.003 4.636 4.640 -0.002 0.000 0.258 259 D C 1.005 177.281 176.300 -0.040 0.000 1.279 259 D CA -0.038 53.930 54.000 -0.054 0.000 1.016 259 D CB 0.303 41.087 40.800 -0.027 0.000 1.107 259 D HN 0.416 nan 8.370 nan 0.000 0.544 260 S N -1.793 113.887 115.700 -0.033 0.000 2.555 260 S HA -0.046 4.422 4.470 -0.002 0.000 0.230 260 S C 1.332 175.920 174.600 -0.019 0.000 0.978 260 S CA 0.250 58.435 58.200 -0.025 0.000 0.934 260 S CB -0.394 62.793 63.200 -0.022 0.000 0.766 260 S HN 0.358 nan 8.310 nan 0.000 0.533 261 S N 0.235 115.924 115.700 -0.018 0.000 2.524 261 S HA 0.508 4.976 4.470 -0.002 0.000 0.215 261 S C 1.457 176.048 174.600 -0.015 0.000 0.986 261 S CA 0.239 58.431 58.200 -0.015 0.000 0.911 261 S CB 0.471 63.663 63.200 -0.013 0.000 0.805 261 S HN 0.915 nan 8.310 nan 0.000 0.501 262 G N 1.931 110.721 108.800 -0.018 0.000 2.195 262 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.224 262 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.224 262 G C -0.237 174.651 174.900 -0.020 0.000 0.990 262 G CA -0.535 44.554 45.100 -0.017 0.000 0.639 262 G HN 0.519 nan 8.290 nan 0.000 0.514 263 N N 0.530 119.217 118.700 -0.021 0.000 2.483 263 N HA 0.484 5.222 4.740 -0.002 0.000 0.264 263 N C 0.448 175.943 175.510 -0.026 0.000 1.197 263 N CA -0.249 52.786 53.050 -0.024 0.000 0.927 263 N CB 0.999 39.473 38.487 -0.021 0.000 1.065 263 N HN 0.332 nan 8.380 nan 0.000 0.461 264 L N 2.616 123.819 121.223 -0.033 0.000 2.456 264 L HA 0.002 4.341 4.340 -0.002 0.000 0.272 264 L C 0.926 177.780 176.870 -0.026 0.000 1.189 264 L CA 0.297 55.118 54.840 -0.032 0.000 0.846 264 L CB 0.496 42.523 42.059 -0.053 0.000 1.111 264 L HN 0.638 nan 8.230 nan 0.000 0.475 265 L N 2.351 123.572 121.223 -0.004 0.000 2.766 265 L HA 0.448 4.787 4.340 -0.002 0.000 0.241 265 L C 0.634 177.552 176.870 0.080 0.000 1.080 265 L CA 0.116 54.977 54.840 0.035 0.000 0.909 265 L CB 0.595 42.700 42.059 0.077 0.000 1.277 265 L HN 0.727 nan 8.230 nan 0.000 0.510 266 G N 0.297 109.166 108.800 0.114 0.000 2.489 266 G HA2 0.503 4.462 3.960 -0.002 0.000 0.291 266 G HA3 0.503 4.462 3.960 -0.002 0.000 0.291 266 G C -2.013 173.115 174.900 0.380 0.000 1.487 266 G CA -0.513 44.765 45.100 0.297 0.000 0.795 266 G HN -0.082 nan 8.290 nan 0.000 0.513 267 R N 0.379 121.136 120.500 0.428 0.000 2.668 267 R HA 0.590 4.929 4.340 -0.002 0.000 0.272 267 R C -1.710 174.718 176.300 0.213 0.000 1.019 267 R CA -0.787 55.516 56.100 0.339 0.000 0.894 267 R CB 1.861 32.316 30.300 0.259 0.000 1.228 267 R HN 0.616 nan 8.270 nan 0.000 0.460 268 N N 0.369 119.159 118.700 0.150 0.000 2.591 268 N HA 0.369 5.108 4.740 -0.002 0.000 0.263 268 N C -1.835 173.738 175.510 0.105 0.000 1.308 268 N CA -0.452 52.630 53.050 0.053 0.000 0.837 268 N CB 2.504 40.911 38.487 -0.134 0.000 1.548 268 N HN 0.738 nan 8.380 nan 0.000 0.493 269 S N -0.208 115.567 115.700 0.125 0.000 2.625 269 S HA 0.864 5.333 4.470 -0.002 0.000 0.271 269 S C -1.349 173.389 174.600 0.230 0.000 1.161 269 S CA -0.846 57.405 58.200 0.085 0.000 0.820 269 S CB 1.852 65.039 63.200 -0.021 0.000 1.137 269 S HN 0.510 nan 8.310 nan 0.000 0.470 270 F N -1.543 118.445 119.950 0.063 0.000 2.693 270 F HA 0.751 5.277 4.527 -0.002 0.000 0.309 270 F C -0.780 175.006 175.800 -0.023 0.000 1.129 270 F CA -1.010 57.021 58.000 0.052 0.000 0.948 270 F CB 1.018 40.087 39.000 0.114 0.000 1.315 270 F HN 0.796 nan 8.300 nan 0.000 0.447 271 E N 1.270 121.516 120.200 0.076 0.000 2.349 271 E HA 0.577 4.925 4.350 -0.002 0.000 0.265 271 E C -1.608 174.954 176.600 -0.063 0.000 1.064 271 E CA -0.826 55.526 56.400 -0.079 0.000 0.886 271 E CB 1.943 31.584 29.700 -0.099 0.000 1.036 271 E HN 0.751 nan 8.360 nan 0.000 0.413 272 V N 3.990 123.784 119.914 -0.199 0.000 2.925 272 V HA 0.587 4.706 4.120 -0.002 0.000 0.311 272 V C -1.518 174.361 176.094 -0.358 0.000 1.104 272 V CA -0.771 61.366 62.300 -0.270 0.000 0.954 272 V CB 1.951 33.592 31.823 -0.304 0.000 1.022 272 V HN 0.798 nan 8.190 nan 0.000 0.427 273 R N 4.834 125.071 120.500 -0.438 0.000 2.521 273 R HA 0.633 4.972 4.340 -0.002 0.000 0.295 273 R C -1.948 174.245 176.300 -0.178 0.000 1.183 273 R CA -0.454 55.464 56.100 -0.304 0.000 0.957 273 R CB 1.773 31.860 30.300 -0.356 0.000 1.171 273 R HN 0.659 nan 8.270 nan 0.000 0.494 274 V N 5.157 124.982 119.914 -0.147 0.000 2.488 274 V HA 0.334 4.453 4.120 -0.002 0.000 0.277 274 V C 0.411 176.511 176.094 0.010 0.000 1.046 274 V CA -0.214 62.044 62.300 -0.070 0.000 0.986 274 V CB 0.326 32.119 31.823 -0.049 0.000 0.989 274 V HN 0.991 nan 8.190 nan 0.000 0.475 275 C N 2.854 122.185 119.300 0.052 0.000 3.306 275 C HA 0.885 5.344 4.460 -0.002 0.000 0.335 275 C C -0.052 174.982 174.990 0.074 0.000 1.382 275 C CA -0.924 58.135 59.018 0.068 0.000 1.254 275 C CB 1.171 28.965 27.740 0.090 0.000 1.555 275 C HN 1.155 nan 8.230 nan 0.000 0.463 276 A N -0.140 122.718 122.820 0.063 0.000 2.366 276 A HA 0.588 4.907 4.320 -0.002 0.000 0.272 276 A C 0.638 178.251 177.584 0.048 0.000 1.135 276 A CA 0.655 52.726 52.037 0.056 0.000 0.804 276 A CB -0.408 18.620 19.000 0.048 0.000 1.064 276 A HN 2.746 nan 8.150 nan 0.000 0.499 277 C N 3.457 122.783 119.300 0.043 0.000 3.547 277 C HA -0.072 4.387 4.460 -0.002 0.000 0.299 277 C C -1.141 173.860 174.990 0.019 0.000 1.148 277 C CA -0.296 58.737 59.018 0.026 0.000 2.364 277 C CB -1.958 25.789 27.740 0.011 0.000 1.453 277 C HN 0.862 nan 8.230 nan 0.000 0.549 278 P HA -0.031 nan 4.420 nan 0.000 0.217 278 P C 1.594 178.838 177.300 -0.093 0.000 1.150 278 P CA 2.206 65.335 63.100 0.049 0.000 0.832 278 P CB -0.035 31.735 31.700 0.117 0.000 0.787 279 G N 0.158 108.917 108.800 -0.068 0.000 2.446 279 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.217 279 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.217 279 G C 1.747 176.552 174.900 -0.159 0.000 1.168 279 G CA 0.942 45.977 45.100 -0.109 0.000 0.771 279 G HN 0.230 nan 8.290 nan 0.000 0.551 280 R N 0.386 120.817 120.500 -0.116 0.000 2.075 280 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 280 R C 2.124 178.321 176.300 -0.171 0.000 1.126 280 R CA 1.775 57.806 56.100 -0.113 0.000 0.963 280 R CB -0.372 29.890 30.300 -0.063 0.000 0.858 280 R HN 0.250 nan 8.270 nan 0.000 0.435 281 D N -0.225 120.060 120.400 -0.191 0.000 2.149 281 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 281 D C 1.911 177.864 176.300 -0.579 0.000 0.990 281 D CA 1.233 55.093 54.000 -0.232 0.000 0.839 281 D CB -0.099 40.663 40.800 -0.065 0.000 0.948 281 D HN 0.249 nan 8.370 nan 0.000 0.460 282 R N 0.532 120.474 120.500 -0.929 0.000 2.066 282 R HA -0.012 4.327 4.340 -0.002 0.000 0.232 282 R C 2.118 178.118 176.300 -0.500 0.000 1.131 282 R CA 0.921 56.306 56.100 -1.191 0.000 0.955 282 R CB 0.090 29.813 30.300 -0.963 0.000 0.851 282 R HN 0.075 nan 8.270 nan 0.000 0.432 283 R N -0.452 119.857 120.500 -0.318 0.000 2.083 283 R HA -0.093 4.246 4.340 -0.002 0.000 0.237 283 R C 2.283 178.498 176.300 -0.141 0.000 1.137 283 R CA 2.179 58.171 56.100 -0.181 0.000 0.951 283 R CB -0.481 29.741 30.300 -0.129 0.000 0.851 283 R HN 0.287 nan 8.270 nan 0.000 0.434 284 T N 0.839 115.309 114.554 -0.140 0.000 2.746 284 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 284 T C 1.546 176.207 174.700 -0.066 0.000 1.039 284 T CA 1.239 63.288 62.100 -0.085 0.000 1.142 284 T CB -0.108 68.721 68.868 -0.065 0.000 0.866 284 T HN 0.359 nan 8.240 nan 0.000 0.444 285 E N 0.701 120.853 120.200 -0.080 0.000 2.204 285 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 285 E C 2.205 178.796 176.600 -0.015 0.000 0.989 285 E CA 0.833 57.231 56.400 -0.003 0.000 0.824 285 E CB -0.024 29.747 29.700 0.118 0.000 0.756 285 E HN 0.609 nan 8.360 nan 0.000 0.477 286 E N 0.558 120.720 120.200 -0.062 0.000 2.170 286 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 286 E C 1.925 178.500 176.600 -0.042 0.000 0.981 286 E CA 0.245 56.615 56.400 -0.051 0.000 0.830 286 E CB 0.108 29.763 29.700 -0.076 0.000 0.775 286 E HN 0.215 nan 8.360 nan 0.000 0.470 287 E N 1.335 121.506 120.200 -0.049 0.000 2.265 287 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 287 E C 0.542 177.127 176.600 -0.025 0.000 0.996 287 E CA 0.502 56.880 56.400 -0.037 0.000 0.832 287 E CB 0.056 29.732 29.700 -0.040 0.000 0.756 287 E HN 0.024 nan 8.360 nan 0.000 0.491 288 N N 1.911 120.598 118.700 -0.021 0.000 2.938 288 N HA 0.048 4.786 4.740 -0.002 0.000 0.286 288 N C -0.180 175.325 175.510 -0.010 0.000 1.316 288 N CA 0.352 53.396 53.050 -0.011 0.000 1.063 288 N CB -0.407 38.079 38.487 -0.002 0.000 1.388 288 N HN 0.253 nan 8.380 nan 0.000 0.545 289 L N 0.000 121.215 121.223 -0.013 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 289 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 289 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502