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 1p9m_1_C DATA FIRST_RESID 96 DATA SEQUENCE EEPQLScFRK SPLSNVVcEW GPRSTPSLTT KAVLLVRKFQ NSPAEDFQEP DATA SEQUENCE cQYSQESQKF ScQLAVPEGD SSFYIVSMCV ASSVGSKFSK TQTFQGCGIL DATA SEQUENCE QPDPPANITV TAVARNPRWL SVTWQDPHSW NSSFYRLRFE LRYRAERSKT DATA SEQUENCE FTTWMVKDLQ HHCVIHDAWS GLRHVVQLRA QEEFGQGEWS EWSPEAMGTP DATA SEQUENCE W 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 E HA 0.000 nan 4.350 nan 0.000 0.291 96 E C 0.000 176.525 176.600 -0.125 0.000 1.382 96 E CA 0.000 56.413 56.400 0.022 0.000 0.976 96 E CB 0.000 29.836 29.700 0.227 0.000 0.812 97 E N 4.253 124.371 120.200 -0.136 0.000 2.292 97 E HA 0.110 4.460 4.350 -0.000 0.000 0.265 97 E C -2.243 174.163 176.600 -0.324 0.000 1.093 97 E CA -1.655 54.597 56.400 -0.246 0.000 0.922 97 E CB 0.368 29.967 29.700 -0.168 0.000 1.001 97 E HN 0.037 nan 8.360 nan 0.000 0.444 98 P HA -0.087 nan 4.420 nan 0.000 0.265 98 P C -1.000 176.015 177.300 -0.476 0.000 1.187 98 P CA 0.403 62.844 63.100 -1.098 0.000 0.766 98 P CB 0.465 31.531 31.700 -1.057 0.000 0.820 99 Q N 2.338 121.976 119.800 -0.270 0.000 2.907 99 Q HA 0.247 4.587 4.340 -0.000 0.000 0.262 99 Q C -0.264 175.850 176.000 0.189 0.000 0.997 99 Q CA -0.901 54.949 55.803 0.079 0.000 0.797 99 Q CB 0.694 29.557 28.738 0.209 0.000 1.228 99 Q HN 0.356 nan 8.270 nan 0.000 0.466 100 L N 1.110 122.376 121.223 0.073 0.000 2.489 100 L HA 0.197 4.537 4.340 -0.000 0.000 0.285 100 L C -0.063 176.869 176.870 0.104 0.000 1.259 100 L CA 0.949 55.851 54.840 0.103 0.000 0.828 100 L CB 0.682 42.756 42.059 0.025 0.000 1.094 100 L HN 0.469 nan 8.230 nan 0.000 0.524 101 S N 2.063 117.817 115.700 0.090 0.000 2.333 101 S HA 0.365 4.835 4.470 -0.000 0.000 0.250 101 S C -0.639 173.990 174.600 0.048 0.000 0.959 101 S CA -0.819 57.431 58.200 0.083 0.000 1.037 101 S CB -0.548 62.742 63.200 0.150 0.000 1.215 101 S HN 0.855 nan 8.310 nan 0.000 0.410 102 c N 3.908 122.449 118.600 -0.098 0.000 2.365 102 c HA 1.057 5.627 4.570 -0.000 0.000 0.374 102 c C -0.239 173.782 174.090 -0.114 0.000 1.318 102 c CA -0.386 55.766 56.329 -0.294 0.000 2.239 102 c CB -0.130 42.038 42.510 -0.571 0.000 2.144 102 c HN 0.980 nan 8.230 nan 0.000 0.581 103 F N -2.136 117.719 119.950 -0.158 0.000 3.069 103 F HA 0.558 5.085 4.527 -0.000 0.000 0.333 103 F C -1.114 174.670 175.800 -0.026 0.000 1.111 103 F CA -1.196 56.757 58.000 -0.078 0.000 0.868 103 F CB 0.830 39.810 39.000 -0.033 0.000 1.409 103 F HN 0.539 nan 8.300 nan 0.000 0.450 104 R N 1.587 122.325 120.500 0.396 0.000 2.921 104 R HA 0.339 4.679 4.340 -0.000 0.000 0.269 104 R C -0.117 176.329 176.300 0.244 0.000 1.696 104 R CA -0.649 55.607 56.100 0.260 0.000 1.161 104 R CB 0.895 31.270 30.300 0.126 0.000 1.337 104 R HN 0.647 nan 8.270 nan 0.000 0.496 105 K N 0.508 121.081 120.400 0.287 0.000 2.589 105 K HA -0.068 4.252 4.320 -0.000 0.000 0.195 105 K C 0.314 176.991 176.600 0.128 0.000 1.042 105 K CA 0.780 57.172 56.287 0.176 0.000 0.940 105 K CB -0.071 32.517 32.500 0.146 0.000 0.776 105 K HN 0.427 nan 8.250 nan 0.000 0.487 106 S N -2.064 113.634 115.700 -0.004 0.000 2.615 106 S HA 0.303 4.773 4.470 -0.000 0.000 0.268 106 S C -2.569 171.805 174.600 -0.377 0.000 1.146 106 S CA -1.028 56.980 58.200 -0.320 0.000 0.818 106 S CB 1.620 64.540 63.200 -0.466 0.000 1.111 106 S HN -0.257 nan 8.310 nan 0.000 0.465 107 P HA 0.054 nan 4.420 nan 0.000 0.215 107 P C 1.372 178.366 177.300 -0.510 0.000 1.157 107 P CA 0.668 63.429 63.100 -0.565 0.000 0.859 107 P CB 0.126 31.233 31.700 -0.989 0.000 0.786 108 L N -0.773 120.095 121.223 -0.590 0.000 2.131 108 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 108 L C 1.499 178.214 176.870 -0.258 0.000 1.087 108 L CA 1.192 55.788 54.840 -0.407 0.000 0.767 108 L CB -1.909 39.910 42.059 -0.399 0.000 0.917 108 L HN 0.065 nan 8.230 nan 0.000 0.441 109 S N 0.605 116.158 115.700 -0.244 0.000 2.592 109 S HA 0.050 4.520 4.470 -0.000 0.000 0.256 109 S C 0.412 174.957 174.600 -0.092 0.000 1.369 109 S CA -0.403 57.715 58.200 -0.138 0.000 0.984 109 S CB 0.619 63.760 63.200 -0.098 0.000 0.919 109 S HN 0.286 nan 8.310 nan 0.000 0.576 110 N N -0.524 118.145 118.700 -0.051 0.000 2.443 110 N HA 0.390 5.130 4.740 -0.000 0.000 0.293 110 N C -0.695 174.799 175.510 -0.027 0.000 1.159 110 N CA -0.623 52.410 53.050 -0.028 0.000 0.904 110 N CB 1.500 39.969 38.487 -0.030 0.000 1.214 110 N HN 0.483 nan 8.380 nan 0.000 0.513 111 V N 1.131 121.049 119.914 0.008 0.000 2.763 111 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 111 V C 0.463 176.433 176.094 -0.206 0.000 1.059 111 V CA 0.143 62.417 62.300 -0.045 0.000 1.138 111 V CB 0.829 32.734 31.823 0.137 0.000 0.940 111 V HN 0.363 nan 8.190 nan 0.000 0.489 112 V N 3.838 123.436 119.914 -0.526 0.000 2.384 112 V HA 0.163 4.283 4.120 -0.000 0.000 0.257 112 V C -0.018 175.666 176.094 -0.683 0.000 0.969 112 V CA -0.578 61.347 62.300 -0.625 0.000 0.910 112 V CB 0.648 32.006 31.823 -0.775 0.000 1.150 112 V HN 0.987 nan 8.190 nan 0.000 0.481 113 c N 3.654 122.042 118.600 -0.353 0.000 2.638 113 c HA 0.398 4.968 4.570 -0.000 0.000 0.410 113 c C 0.753 174.801 174.090 -0.069 0.000 1.404 113 c CA -0.204 55.997 56.329 -0.214 0.000 1.651 113 c CB -1.271 41.167 42.510 -0.120 0.000 2.495 113 c HN 0.942 nan 8.230 nan 0.000 0.606 114 E N 2.461 122.680 120.200 0.032 0.000 2.278 114 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 114 E C -1.403 175.365 176.600 0.280 0.000 0.890 114 E CA -0.668 55.836 56.400 0.173 0.000 0.770 114 E CB 0.955 30.762 29.700 0.178 0.000 1.212 114 E HN 0.665 nan 8.360 nan 0.000 0.415 115 W N 3.406 124.787 121.300 0.135 0.000 2.351 115 W HA 0.616 5.276 4.660 -0.000 0.000 0.311 115 W C -0.389 176.226 176.519 0.160 0.000 1.168 115 W CA -0.696 56.718 57.345 0.115 0.000 1.200 115 W CB 1.691 31.192 29.460 0.067 0.000 1.221 115 W HN 0.675 nan 8.180 nan 0.000 0.519 116 G N 6.764 115.447 108.800 -0.196 0.000 3.005 116 G HA2 0.444 4.404 3.960 -0.000 0.000 0.342 116 G HA3 0.444 4.404 3.960 -0.000 0.000 0.342 116 G C -2.591 171.942 174.900 -0.612 0.000 1.101 116 G CA -1.250 43.652 45.100 -0.331 0.000 1.225 116 G HN 0.296 nan 8.290 nan 0.000 0.462 117 P HA 0.141 nan 4.420 nan 0.000 0.271 117 P C 0.795 177.946 177.300 -0.247 0.000 1.238 117 P CA -0.180 62.438 63.100 -0.804 0.000 0.794 117 P CB 1.001 32.109 31.700 -0.987 0.000 0.959 118 R N -0.893 119.556 120.500 -0.084 0.000 2.373 118 R HA 0.275 4.615 4.340 -0.000 0.000 0.221 118 R C 0.061 176.355 176.300 -0.011 0.000 0.893 118 R CA 0.250 56.339 56.100 -0.019 0.000 1.049 118 R CB 0.419 30.737 30.300 0.030 0.000 1.119 118 R HN 0.364 nan 8.270 nan 0.000 0.535 119 S N -0.578 115.110 115.700 -0.021 0.000 2.627 119 S HA 0.330 4.800 4.470 -0.000 0.000 0.283 119 S C -0.645 173.950 174.600 -0.009 0.000 1.127 119 S CA -0.711 57.489 58.200 0.000 0.000 0.863 119 S CB 2.498 65.710 63.200 0.019 0.000 1.121 119 S HN -0.111 nan 8.310 nan 0.000 0.479 120 T N 3.808 118.376 114.554 0.024 0.000 2.747 120 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 120 T C -2.300 172.410 174.700 0.017 0.000 0.952 120 T CA -0.807 61.322 62.100 0.048 0.000 0.983 120 T CB 0.014 68.940 68.868 0.096 0.000 0.930 120 T HN 0.252 nan 8.240 nan 0.000 0.494 121 P HA 0.094 nan 4.420 nan 0.000 0.264 121 P C 0.584 177.901 177.300 0.027 0.000 1.183 121 P CA -0.110 62.976 63.100 -0.024 0.000 0.763 121 P CB 0.461 32.124 31.700 -0.061 0.000 0.807 122 S N 2.564 118.286 115.700 0.036 0.000 2.592 122 S HA 0.044 4.514 4.470 -0.000 0.000 0.247 122 S C 1.128 175.768 174.600 0.068 0.000 1.322 122 S CA -0.009 58.220 58.200 0.048 0.000 0.973 122 S CB -0.254 62.967 63.200 0.035 0.000 0.971 122 S HN 0.339 nan 8.310 nan 0.000 0.545 123 L N 0.526 121.787 121.223 0.063 0.000 2.585 123 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 123 L C 2.170 179.087 176.870 0.079 0.000 1.113 123 L CA 0.768 55.653 54.840 0.076 0.000 0.876 123 L CB -0.345 41.750 42.059 0.060 0.000 1.072 123 L HN 0.959 nan 8.230 nan 0.000 0.468 124 T N -5.713 108.881 114.554 0.066 0.000 3.069 124 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 124 T C 0.918 175.660 174.700 0.071 0.000 1.053 124 T CA -0.106 62.031 62.100 0.062 0.000 0.964 124 T CB -0.280 68.613 68.868 0.040 0.000 1.005 124 T HN -0.041 nan 8.240 nan 0.000 0.532 125 T N 4.133 118.739 114.554 0.087 0.000 4.219 125 T HA 0.191 4.541 4.350 -0.000 0.000 0.263 125 T C 0.402 175.195 174.700 0.155 0.000 1.217 125 T CA -0.343 61.800 62.100 0.071 0.000 1.145 125 T CB -0.149 68.742 68.868 0.038 0.000 1.298 125 T HN 0.231 nan 8.240 nan 0.000 0.999 126 K N 1.690 122.168 120.400 0.130 0.000 2.136 126 K HA 0.780 5.100 4.320 -0.000 0.000 0.237 126 K C 0.197 176.878 176.600 0.135 0.000 1.048 126 K CA -0.518 55.888 56.287 0.198 0.000 0.880 126 K CB 0.660 33.236 32.500 0.127 0.000 1.105 126 K HN 0.488 nan 8.250 nan 0.000 0.507 127 A N -0.459 122.484 122.820 0.206 0.000 2.605 127 A HA 0.558 4.878 4.320 -0.000 0.000 0.294 127 A C -1.207 176.461 177.584 0.140 0.000 1.062 127 A CA -0.631 51.476 52.037 0.116 0.000 0.682 127 A CB 1.137 20.181 19.000 0.073 0.000 1.278 127 A HN 0.453 nan 8.150 nan 0.000 0.410 128 V N -1.124 118.836 119.914 0.076 0.000 3.147 128 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 128 V C -1.306 174.808 176.094 0.033 0.000 1.209 128 V CA -0.887 61.451 62.300 0.064 0.000 1.023 128 V CB 1.670 33.518 31.823 0.041 0.000 1.059 128 V HN 1.484 nan 8.190 nan 0.000 0.435 129 L N 3.147 124.387 121.223 0.029 0.000 2.265 129 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 129 L C -0.499 176.334 176.870 -0.061 0.000 1.033 129 L CA -0.280 54.555 54.840 -0.008 0.000 0.814 129 L CB 0.885 42.950 42.059 0.010 0.000 1.203 129 L HN 0.731 nan 8.230 nan 0.000 0.423 130 L N 6.296 127.452 121.223 -0.111 0.000 2.313 130 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 130 L C -0.615 176.097 176.870 -0.263 0.000 1.092 130 L CA -0.438 54.292 54.840 -0.182 0.000 0.831 130 L CB 0.991 42.933 42.059 -0.195 0.000 1.159 130 L HN 0.357 nan 8.230 nan 0.000 0.442 131 V N 4.186 123.832 119.914 -0.446 0.000 2.656 131 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 131 V C -0.294 175.323 176.094 -0.795 0.000 1.051 131 V CA -0.774 61.127 62.300 -0.666 0.000 0.893 131 V CB 2.299 33.530 31.823 -0.986 0.000 0.999 131 V HN 0.728 nan 8.190 nan 0.000 0.426 132 R N 3.052 123.213 120.500 -0.566 0.000 2.483 132 R HA 0.505 4.845 4.340 -0.000 0.000 0.303 132 R C -0.664 175.428 176.300 -0.345 0.000 0.987 132 R CA -0.681 55.155 56.100 -0.440 0.000 0.881 132 R CB 1.567 31.656 30.300 -0.353 0.000 1.177 132 R HN 0.774 nan 8.270 nan 0.000 0.451 133 K N 3.301 123.613 120.400 -0.147 0.000 2.126 133 K HA 0.190 4.510 4.320 -0.000 0.000 0.257 133 K C -0.550 176.157 176.600 0.178 0.000 1.007 133 K CA -0.098 56.280 56.287 0.151 0.000 0.928 133 K CB 0.653 33.335 32.500 0.302 0.000 1.013 133 K HN 0.604 nan 8.250 nan 0.000 0.473 134 F N 1.725 121.729 119.950 0.090 0.000 2.814 134 F HA 0.087 4.614 4.527 -0.000 0.000 0.326 134 F C 0.957 176.685 175.800 -0.120 0.000 1.159 134 F CA -0.757 57.227 58.000 -0.026 0.000 1.234 134 F CB 1.084 40.065 39.000 -0.033 0.000 1.016 134 F HN 0.629 nan 8.300 nan 0.000 0.510 135 Q N 0.439 120.309 119.800 0.116 0.000 2.870 135 Q HA -0.019 4.321 4.340 -0.000 0.000 0.189 135 Q C 1.217 177.200 176.000 -0.028 0.000 1.161 135 Q CA 0.048 55.853 55.803 0.004 0.000 1.248 135 Q CB 0.503 29.265 28.738 0.041 0.000 1.302 135 Q HN 0.267 nan 8.270 nan 0.000 0.693 136 N N -0.099 118.576 118.700 -0.040 0.000 2.188 136 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 136 N C 0.606 176.103 175.510 -0.023 0.000 1.018 136 N CA 0.969 53.990 53.050 -0.047 0.000 0.858 136 N CB -0.301 38.160 38.487 -0.043 0.000 0.989 136 N HN 0.482 nan 8.380 nan 0.000 0.426 137 S N 2.082 117.784 115.700 0.003 0.000 2.608 137 S HA 0.260 4.730 4.470 -0.000 0.000 0.261 137 S C -2.183 172.436 174.600 0.030 0.000 1.314 137 S CA -1.188 57.021 58.200 0.016 0.000 0.992 137 S CB 0.542 63.759 63.200 0.029 0.000 0.935 137 S HN 0.057 nan 8.310 nan 0.000 0.564 138 P HA 0.141 nan 4.420 nan 0.000 0.271 138 P C -0.369 176.980 177.300 0.081 0.000 1.238 138 P CA -0.236 62.888 63.100 0.041 0.000 0.794 138 P CB 0.026 31.743 31.700 0.029 0.000 0.959 139 A N 1.086 123.969 122.820 0.104 0.000 2.515 139 A HA -0.078 4.242 4.320 -0.000 0.000 0.276 139 A C 0.633 178.272 177.584 0.091 0.000 1.104 139 A CA 0.371 52.496 52.037 0.147 0.000 0.822 139 A CB -1.191 17.898 19.000 0.148 0.000 1.016 139 A HN 0.576 nan 8.150 nan 0.000 0.530 140 E N 2.863 123.123 120.200 0.101 0.000 2.081 140 E HA 0.334 4.684 4.350 -0.000 0.000 0.281 140 E C -1.114 175.517 176.600 0.052 0.000 0.986 140 E CA -0.596 55.864 56.400 0.100 0.000 0.796 140 E CB 0.527 30.317 29.700 0.149 0.000 1.085 140 E HN 0.689 nan 8.360 nan 0.000 0.398 141 D N 3.527 123.935 120.400 0.012 0.000 2.228 141 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 141 D C -0.708 175.594 176.300 0.002 0.000 0.995 141 D CA -0.073 53.850 54.000 -0.129 0.000 0.903 141 D CB 0.902 41.630 40.800 -0.120 0.000 1.205 141 D HN 0.373 nan 8.370 nan 0.000 0.459 142 F N -2.040 117.863 119.950 -0.078 0.000 2.926 142 F HA 0.477 5.004 4.527 -0.000 0.000 0.321 142 F C -1.704 174.049 175.800 -0.078 0.000 1.168 142 F CA -1.110 56.847 58.000 -0.071 0.000 0.890 142 F CB 0.901 39.857 39.000 -0.074 0.000 1.357 142 F HN 0.137 nan 8.300 nan 0.000 0.468 143 Q N 0.218 120.206 119.800 0.313 0.000 2.399 143 Q HA 0.603 4.943 4.340 -0.000 0.000 0.276 143 Q C -1.545 174.591 176.000 0.227 0.000 1.098 143 Q CA -1.221 54.684 55.803 0.170 0.000 0.827 143 Q CB 2.883 31.662 28.738 0.068 0.000 1.386 143 Q HN 0.499 nan 8.270 nan 0.000 0.443 144 E N 2.187 122.469 120.200 0.137 0.000 2.256 144 E HA 0.349 4.699 4.350 -0.000 0.000 0.268 144 E C -2.544 174.099 176.600 0.071 0.000 0.877 144 E CA -1.942 54.519 56.400 0.103 0.000 0.757 144 E CB 2.030 31.797 29.700 0.112 0.000 1.183 144 E HN 0.366 nan 8.360 nan 0.000 0.418 145 P HA 0.153 nan 4.420 nan 0.000 0.271 145 P C -0.372 176.976 177.300 0.080 0.000 1.218 145 P CA -0.225 62.914 63.100 0.064 0.000 0.780 145 P CB 0.699 32.426 31.700 0.045 0.000 0.901 146 c N 2.397 121.068 118.600 0.119 0.000 2.561 146 c HA 0.530 5.100 4.570 -0.000 0.000 0.319 146 c C 0.083 174.253 174.090 0.132 0.000 1.198 146 c CA -0.367 56.058 56.329 0.160 0.000 1.665 146 c CB 1.599 44.278 42.510 0.281 0.000 2.258 146 c HN 0.557 nan 8.230 nan 0.000 0.493 147 Q N 0.420 120.253 119.800 0.054 0.000 2.413 147 Q HA 0.494 4.834 4.340 -0.000 0.000 0.276 147 Q C -1.585 174.287 176.000 -0.213 0.000 1.099 147 Q CA -0.624 55.146 55.803 -0.055 0.000 0.814 147 Q CB 2.674 31.390 28.738 -0.037 0.000 1.379 147 Q HN 0.728 nan 8.270 nan 0.000 0.436 148 Y N 0.328 120.285 120.300 -0.572 0.000 2.419 148 Y HA 0.484 5.034 4.550 -0.000 0.000 0.328 148 Y C -0.681 175.011 175.900 -0.345 0.000 1.162 148 Y CA -0.950 56.696 58.100 -0.756 0.000 1.174 148 Y CB 1.963 39.778 38.460 -1.075 0.000 1.228 148 Y HN 0.532 nan 8.280 nan 0.000 0.473 149 S N 4.048 119.193 115.700 -0.924 0.000 2.733 149 S HA 0.250 4.720 4.470 -0.000 0.000 0.307 149 S C -0.031 174.032 174.600 -0.894 0.000 1.127 149 S CA -0.604 57.189 58.200 -0.677 0.000 1.097 149 S CB 0.729 63.718 63.200 -0.352 0.000 1.003 149 S HN 0.875 nan 8.310 nan 0.000 0.477 150 Q N 2.382 121.808 119.800 -0.624 0.000 2.508 150 Q HA -0.111 4.229 4.340 -0.000 0.000 0.214 150 Q C 1.207 177.049 176.000 -0.262 0.000 0.979 150 Q CA 1.149 56.705 55.803 -0.411 0.000 0.911 150 Q CB 0.180 28.797 28.738 -0.201 0.000 0.969 150 Q HN 0.764 nan 8.270 nan 0.000 0.504 151 E N 0.333 120.384 120.200 -0.250 0.000 2.008 151 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 151 E C 1.833 178.351 176.600 -0.136 0.000 0.986 151 E CA 1.493 57.801 56.400 -0.153 0.000 0.807 151 E CB 0.044 29.670 29.700 -0.124 0.000 0.766 151 E HN 0.261 nan 8.360 nan 0.000 0.450 152 S N 0.116 115.722 115.700 -0.157 0.000 2.575 152 S HA 0.015 4.485 4.470 -0.000 0.000 0.215 152 S C 0.476 175.013 174.600 -0.104 0.000 0.966 152 S CA -0.170 57.968 58.200 -0.103 0.000 0.911 152 S CB 0.372 63.531 63.200 -0.069 0.000 0.780 152 S HN 0.098 nan 8.310 nan 0.000 0.514 153 Q N 0.243 119.930 119.800 -0.189 0.000 2.461 153 Q HA -0.198 4.142 4.340 -0.000 0.000 0.273 153 Q C -0.320 175.767 176.000 0.144 0.000 1.163 153 Q CA 1.301 57.069 55.803 -0.057 0.000 0.929 153 Q CB -1.749 27.006 28.738 0.029 0.000 1.334 153 Q HN 0.857 nan 8.270 nan 0.000 0.499 154 K N -0.132 120.295 120.400 0.045 0.000 2.397 154 K HA 0.499 4.819 4.320 -0.000 0.000 0.253 154 K C -0.712 176.077 176.600 0.314 0.000 0.932 154 K CA -0.582 55.804 56.287 0.166 0.000 0.795 154 K CB 0.913 33.438 32.500 0.042 0.000 1.159 154 K HN -0.137 nan 8.250 nan 0.000 0.424 155 F N 1.467 121.561 119.950 0.240 0.000 2.450 155 F HA 0.241 4.768 4.527 -0.000 0.000 0.339 155 F C 0.751 176.672 175.800 0.202 0.000 1.146 155 F CA 0.935 59.117 58.000 0.303 0.000 1.267 155 F CB 1.598 40.741 39.000 0.239 0.000 1.178 155 F HN 0.456 nan 8.300 nan 0.000 0.585 156 S N 1.690 117.562 115.700 0.285 0.000 2.556 156 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 156 S C -1.614 173.075 174.600 0.148 0.000 1.135 156 S CA -0.583 57.727 58.200 0.183 0.000 0.858 156 S CB 0.768 64.025 63.200 0.095 0.000 1.114 156 S HN 0.720 nan 8.310 nan 0.000 0.468 157 c N 2.248 120.902 118.600 0.089 0.000 2.994 157 c HA 0.706 5.276 4.570 -0.000 0.000 0.305 157 c C -1.093 172.992 174.090 -0.008 0.000 1.251 157 c CA -0.859 55.505 56.329 0.058 0.000 1.478 157 c CB 1.486 44.040 42.510 0.073 0.000 1.922 157 c HN 0.898 nan 8.230 nan 0.000 0.472 158 Q N 1.161 120.957 119.800 -0.006 0.000 2.321 158 Q HA 0.663 5.003 4.340 -0.000 0.000 0.270 158 Q C -1.395 174.600 176.000 -0.008 0.000 1.032 158 Q CA -0.654 55.130 55.803 -0.032 0.000 0.784 158 Q CB 2.606 31.327 28.738 -0.028 0.000 1.264 158 Q HN 0.596 nan 8.270 nan 0.000 0.448 159 L N 1.825 123.046 121.223 -0.004 0.000 2.322 159 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 159 L C -1.136 175.754 176.870 0.033 0.000 1.014 159 L CA -0.336 54.526 54.840 0.037 0.000 0.815 159 L CB 1.529 43.642 42.059 0.090 0.000 1.247 159 L HN 0.710 nan 8.230 nan 0.000 0.421 160 A N 5.434 128.257 122.820 0.005 0.000 2.252 160 A HA 0.675 4.995 4.320 -0.000 0.000 0.309 160 A C -0.958 176.649 177.584 0.038 0.000 1.285 160 A CA -0.447 51.587 52.037 -0.004 0.000 0.900 160 A CB 0.403 19.373 19.000 -0.050 0.000 1.157 160 A HN 0.555 nan 8.150 nan 0.000 0.536 161 V N 6.160 126.119 119.914 0.076 0.000 2.376 161 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 161 V C -1.918 174.203 176.094 0.045 0.000 1.015 161 V CA -1.329 61.052 62.300 0.134 0.000 0.834 161 V CB 1.254 33.216 31.823 0.231 0.000 1.001 161 V HN 0.934 nan 8.190 nan 0.000 0.428 162 P HA 0.106 nan 4.420 nan 0.000 0.269 162 P C -0.225 177.062 177.300 -0.021 0.000 1.217 162 P CA -0.147 62.944 63.100 -0.016 0.000 0.783 162 P CB 1.071 32.763 31.700 -0.013 0.000 0.898 163 E N 0.311 120.485 120.200 -0.043 0.000 2.383 163 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 163 E C 1.331 177.926 176.600 -0.009 0.000 1.050 163 E CA 0.875 57.258 56.400 -0.029 0.000 0.896 163 E CB 0.189 29.868 29.700 -0.036 0.000 0.982 163 E HN 0.783 nan 8.360 nan 0.000 0.424 164 G N 3.535 112.340 108.800 0.008 0.000 2.153 164 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 164 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 164 G C 0.045 174.934 174.900 -0.019 0.000 0.994 164 G CA 0.529 45.629 45.100 -0.000 0.000 0.698 164 G HN 0.555 nan 8.290 nan 0.000 0.521 165 D N 0.993 121.377 120.400 -0.026 0.000 2.317 165 D HA 0.468 5.108 4.640 -0.000 0.000 0.234 165 D C 0.549 176.792 176.300 -0.095 0.000 1.112 165 D CA 0.382 54.353 54.000 -0.048 0.000 0.840 165 D CB 0.827 41.613 40.800 -0.023 0.000 1.078 165 D HN 0.336 nan 8.370 nan 0.000 0.486 166 S N 1.914 117.548 115.700 -0.110 0.000 2.457 166 S HA 0.502 4.972 4.470 -0.000 0.000 0.216 166 S C -0.560 173.903 174.600 -0.229 0.000 1.392 166 S CA -0.744 57.375 58.200 -0.135 0.000 1.102 166 S CB 0.435 63.580 63.200 -0.092 0.000 1.114 166 S HN 0.163 nan 8.310 nan 0.000 0.484 167 S N 2.389 117.889 115.700 -0.333 0.000 2.557 167 S HA 0.461 4.931 4.470 -0.000 0.000 0.291 167 S C -0.536 173.842 174.600 -0.369 0.000 1.116 167 S CA -0.739 57.238 58.200 -0.371 0.000 0.992 167 S CB 0.584 63.596 63.200 -0.313 0.000 1.028 167 S HN 0.700 nan 8.310 nan 0.000 0.484 168 F N 3.193 123.050 119.950 -0.155 0.000 2.494 168 F HA 0.177 4.704 4.527 -0.000 0.000 0.351 168 F C 0.194 175.867 175.800 -0.211 0.000 1.205 168 F CA -0.547 57.392 58.000 -0.102 0.000 1.125 168 F CB -0.110 39.076 39.000 0.310 0.000 1.268 168 F HN 0.521 nan 8.300 nan 0.000 0.593 169 Y N 3.900 124.061 120.300 -0.233 0.000 2.335 169 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 169 Y C 0.537 176.321 175.900 -0.195 0.000 1.094 169 Y CA -0.907 56.988 58.100 -0.342 0.000 1.253 169 Y CB 1.033 39.161 38.460 -0.553 0.000 1.203 169 Y HN 0.326 nan 8.280 nan 0.000 0.508 170 I N 5.649 126.170 120.570 -0.080 0.000 2.428 170 I HA 0.182 4.352 4.170 -0.000 0.000 0.279 170 I C -0.432 175.634 176.117 -0.086 0.000 1.040 170 I CA -0.729 60.519 61.300 -0.087 0.000 1.171 170 I CB 0.748 38.609 38.000 -0.232 0.000 1.312 170 I HN 0.342 nan 8.210 nan 0.000 0.470 171 V N 2.252 122.182 119.914 0.026 0.000 2.973 171 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 171 V C -0.014 176.041 176.094 -0.066 0.000 1.066 171 V CA -0.378 61.903 62.300 -0.031 0.000 1.021 171 V CB 1.833 33.683 31.823 0.044 0.000 1.076 171 V HN 0.689 nan 8.190 nan 0.000 0.462 172 S N 2.988 118.631 115.700 -0.094 0.000 2.561 172 S HA 0.356 4.826 4.470 -0.000 0.000 0.292 172 S C -0.842 173.701 174.600 -0.095 0.000 1.107 172 S CA -0.643 57.495 58.200 -0.103 0.000 0.969 172 S CB 1.004 64.097 63.200 -0.177 0.000 1.150 172 S HN 1.135 nan 8.310 nan 0.000 0.451 173 M N 3.280 122.846 119.600 -0.057 0.000 2.113 173 M HA 0.521 5.001 4.480 -0.000 0.000 0.288 173 M C -0.373 175.905 176.300 -0.037 0.000 1.225 173 M CA 0.157 55.431 55.300 -0.044 0.000 1.148 173 M CB 0.764 33.336 32.600 -0.046 0.000 1.388 173 M HN 0.811 nan 8.290 nan 0.000 0.469 174 C N 2.822 122.097 119.300 -0.042 0.000 3.171 174 C HA 0.427 4.887 4.460 -0.000 0.000 0.336 174 C C -0.779 174.165 174.990 -0.076 0.000 1.035 174 C CA -0.815 58.193 59.018 -0.017 0.000 1.361 174 C CB -0.419 27.319 27.740 -0.004 0.000 1.804 174 C HN 0.602 nan 8.230 nan 0.000 0.535 175 V N 5.793 125.603 119.914 -0.173 0.000 2.266 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.240 175 V C 1.258 177.275 176.094 -0.128 0.000 1.225 175 V CA 0.912 63.076 62.300 -0.226 0.000 1.237 175 V CB -0.627 30.982 31.823 -0.356 0.000 1.343 175 V HN 0.984 nan 8.190 nan 0.000 0.496 176 A N 4.368 127.148 122.820 -0.067 0.000 2.304 176 A HA 0.905 5.225 4.320 -0.000 0.000 0.301 176 A C 0.425 177.999 177.584 -0.018 0.000 1.132 176 A CA 0.325 52.344 52.037 -0.030 0.000 0.819 176 A CB 0.991 19.988 19.000 -0.004 0.000 1.094 176 A HN 1.051 nan 8.150 nan 0.000 0.492 177 S N -0.754 114.939 115.700 -0.013 0.000 2.654 177 S HA 0.316 4.786 4.470 -0.000 0.000 0.267 177 S C 0.548 175.147 174.600 -0.002 0.000 1.151 177 S CA 0.178 58.378 58.200 -0.000 0.000 0.873 177 S CB 0.085 63.283 63.200 -0.004 0.000 1.181 177 S HN 1.747 nan 8.310 nan 0.000 0.489 178 S N -0.295 115.407 115.700 0.003 0.000 2.603 178 S HA 0.107 4.577 4.470 -0.000 0.000 0.229 178 S C 1.322 175.919 174.600 -0.005 0.000 0.972 178 S CA 0.803 59.004 58.200 0.002 0.000 0.935 178 S CB -0.714 62.489 63.200 0.006 0.000 0.769 178 S HN 0.694 nan 8.310 nan 0.000 0.536 179 V N 1.002 120.910 119.914 -0.011 0.000 2.450 179 V HA 0.433 4.553 4.120 -0.000 0.000 0.222 179 V C 1.953 178.031 176.094 -0.026 0.000 1.102 179 V CA 1.129 63.419 62.300 -0.018 0.000 1.102 179 V CB -0.985 30.824 31.823 -0.022 0.000 0.715 179 V HN 0.596 nan 8.190 nan 0.000 0.491 180 G N -1.581 107.196 108.800 -0.039 0.000 3.359 180 G HA2 0.489 4.449 3.960 -0.000 0.000 0.187 180 G HA3 0.489 4.449 3.960 -0.000 0.000 0.187 180 G C -0.464 174.405 174.900 -0.051 0.000 1.294 180 G CA 0.630 45.702 45.100 -0.048 0.000 0.769 180 G HN 0.555 nan 8.290 nan 0.000 0.733 181 S N 0.099 115.753 115.700 -0.078 0.000 2.666 181 S HA 0.319 4.789 4.470 -0.000 0.000 0.165 181 S C -1.214 173.301 174.600 -0.141 0.000 0.865 181 S CA -0.581 57.580 58.200 -0.066 0.000 1.038 181 S CB -0.177 63.023 63.200 0.000 0.000 1.507 181 S HN 0.349 nan 8.310 nan 0.000 0.422 182 K N 2.807 123.070 120.400 -0.228 0.000 2.118 182 K HA 0.689 5.009 4.320 -0.000 0.000 0.267 182 K C -0.374 176.011 176.600 -0.359 0.000 0.991 182 K CA -0.368 55.672 56.287 -0.413 0.000 0.916 182 K CB 0.751 33.019 32.500 -0.386 0.000 1.041 182 K HN 0.518 nan 8.250 nan 0.000 0.455 183 F N -2.290 117.501 119.950 -0.266 0.000 2.613 183 F HA 0.436 4.963 4.527 -0.000 0.000 0.310 183 F C 0.199 175.829 175.800 -0.284 0.000 1.085 183 F CA -1.376 56.455 58.000 -0.282 0.000 0.945 183 F CB 0.442 39.329 39.000 -0.189 0.000 1.298 183 F HN 0.462 nan 8.300 nan 0.000 0.455 184 S N 0.361 116.052 115.700 -0.014 0.000 2.626 184 S HA 0.401 4.871 4.470 -0.000 0.000 0.257 184 S C -0.406 174.239 174.600 0.075 0.000 1.288 184 S CA -0.979 57.183 58.200 -0.064 0.000 0.980 184 S CB 0.414 63.543 63.200 -0.119 0.000 0.975 184 S HN 0.679 nan 8.310 nan 0.000 0.577 185 K N 1.284 121.698 120.400 0.024 0.000 2.322 185 K HA 0.201 4.521 4.320 -0.000 0.000 0.283 185 K C -0.102 176.509 176.600 0.018 0.000 1.042 185 K CA -0.120 56.191 56.287 0.040 0.000 0.958 185 K CB 0.293 32.807 32.500 0.024 0.000 0.984 185 K HN 0.585 nan 8.250 nan 0.000 0.473 186 T N 3.112 117.671 114.554 0.008 0.000 2.777 186 T HA -0.147 4.203 4.350 -0.000 0.000 0.273 186 T C 0.103 174.805 174.700 0.004 0.000 1.016 186 T CA 0.633 62.723 62.100 -0.016 0.000 1.156 186 T CB 0.091 68.947 68.868 -0.020 0.000 1.019 186 T HN 0.410 nan 8.240 nan 0.000 0.503 187 Q N 2.296 122.101 119.800 0.008 0.000 2.340 187 Q HA 0.530 4.870 4.340 -0.000 0.000 0.268 187 Q C -0.898 175.165 176.000 0.106 0.000 1.031 187 Q CA -0.427 55.395 55.803 0.031 0.000 0.804 187 Q CB 1.603 30.337 28.738 -0.008 0.000 1.286 187 Q HN 0.667 nan 8.270 nan 0.000 0.448 188 T N 4.474 119.115 114.554 0.145 0.000 2.907 188 T HA 0.871 5.221 4.350 -0.000 0.000 0.292 188 T C -1.123 173.805 174.700 0.379 0.000 1.043 188 T CA -0.428 61.815 62.100 0.238 0.000 1.003 188 T CB 0.588 69.510 68.868 0.089 0.000 1.084 188 T HN 0.579 nan 8.240 nan 0.000 0.483 189 F N -0.717 119.228 119.950 -0.008 0.000 2.900 189 F HA 0.644 5.171 4.527 -0.000 0.000 0.321 189 F C -1.350 174.442 175.800 -0.015 0.000 1.160 189 F CA -1.440 56.547 58.000 -0.022 0.000 0.890 189 F CB 1.465 40.482 39.000 0.028 0.000 1.334 189 F HN 0.574 nan 8.300 nan 0.000 0.459 190 Q N 0.513 120.229 119.800 -0.140 0.000 2.333 190 Q HA 0.592 4.932 4.340 -0.000 0.000 0.266 190 Q C 0.791 176.628 176.000 -0.271 0.000 1.053 190 Q CA -0.165 55.511 55.803 -0.212 0.000 0.890 190 Q CB 2.138 30.891 28.738 0.025 0.000 1.337 190 Q HN 0.984 nan 8.270 nan 0.000 0.474 191 G N 0.277 108.915 108.800 -0.271 0.000 2.575 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 191 G C 0.962 175.874 174.900 0.020 0.000 1.262 191 G CA 0.958 45.969 45.100 -0.147 0.000 0.807 191 G HN 0.835 nan 8.290 nan 0.000 0.567 192 C N 0.345 119.659 119.300 0.024 0.000 2.289 192 C HA 0.663 5.123 4.460 -0.000 0.000 0.391 192 C C 1.473 176.512 174.990 0.082 0.000 1.304 192 C CA -0.634 58.422 59.018 0.063 0.000 1.679 192 C CB -1.081 26.693 27.740 0.057 0.000 1.885 192 C HN 0.448 nan 8.230 nan 0.000 0.587 193 G N -0.105 108.760 108.800 0.107 0.000 4.683 193 G HA2 0.467 4.427 3.960 -0.000 0.000 0.273 193 G HA3 0.467 4.427 3.960 -0.000 0.000 0.273 193 G C 0.095 175.101 174.900 0.178 0.000 1.065 193 G CA 0.130 45.299 45.100 0.116 0.000 0.837 193 G HN 0.648 nan 8.290 nan 0.000 0.526 194 I N -0.501 120.189 120.570 0.201 0.000 4.827 194 I HA 0.320 4.490 4.170 -0.000 0.000 0.362 194 I C 0.259 176.468 176.117 0.154 0.000 1.237 194 I CA -0.251 61.169 61.300 0.200 0.000 1.366 194 I CB 0.457 38.637 38.000 0.299 0.000 1.742 194 I HN 0.110 nan 8.210 nan 0.000 0.588 195 L N 2.485 123.794 121.223 0.143 0.000 2.498 195 L HA 0.033 4.373 4.340 -0.000 0.000 0.293 195 L C 0.056 176.994 176.870 0.113 0.000 1.271 195 L CA 1.529 56.451 54.840 0.138 0.000 0.831 195 L CB 0.093 42.237 42.059 0.142 0.000 1.091 195 L HN 0.478 nan 8.230 nan 0.000 0.535 196 Q N 2.887 122.761 119.800 0.123 0.000 3.671 196 Q HA 0.266 4.606 4.340 -0.000 0.000 0.165 196 Q C -2.612 173.428 176.000 0.067 0.000 0.812 196 Q CA -1.018 54.820 55.803 0.058 0.000 1.026 196 Q CB 0.465 29.228 28.738 0.041 0.000 1.549 196 Q HN 0.526 nan 8.270 nan 0.000 0.526 197 P HA -0.029 nan 4.420 nan 0.000 0.271 197 P C -0.731 176.581 177.300 0.019 0.000 1.228 197 P CA 0.285 63.451 63.100 0.111 0.000 0.797 197 P CB 0.559 32.210 31.700 -0.082 0.000 0.914 198 D N 0.696 121.126 120.400 0.051 0.000 2.175 198 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 198 D C -2.180 174.121 176.300 0.002 0.000 1.047 198 D CA -1.444 52.567 54.000 0.018 0.000 0.883 198 D CB 0.198 41.032 40.800 0.057 0.000 1.180 198 D HN 0.116 nan 8.370 nan 0.000 0.438 199 P HA -0.013 nan 4.420 nan 0.000 0.266 199 P C -2.412 174.910 177.300 0.036 0.000 1.180 199 P CA -0.443 62.641 63.100 -0.027 0.000 0.765 199 P CB -0.154 31.537 31.700 -0.015 0.000 0.806 200 P HA 0.152 nan 4.420 nan 0.000 0.270 200 P C -0.732 176.660 177.300 0.153 0.000 1.227 200 P CA 0.405 63.598 63.100 0.155 0.000 0.788 200 P CB 0.444 32.191 31.700 0.078 0.000 0.926 201 A N 1.363 124.311 122.820 0.215 0.000 2.387 201 A HA 0.575 4.895 4.320 -0.000 0.000 0.303 201 A C -0.255 177.443 177.584 0.190 0.000 1.145 201 A CA -0.574 51.565 52.037 0.170 0.000 0.801 201 A CB 0.435 19.523 19.000 0.147 0.000 1.342 201 A HN 0.642 nan 8.150 nan 0.000 0.440 202 N N -0.386 118.396 118.700 0.137 0.000 2.738 202 N HA -0.118 4.622 4.740 -0.000 0.000 0.249 202 N C -0.447 175.158 175.510 0.157 0.000 1.047 202 N CA 0.603 53.727 53.050 0.122 0.000 0.707 202 N CB -0.933 37.617 38.487 0.104 0.000 0.937 202 N HN 0.534 nan 8.380 nan 0.000 0.545 203 I N 1.416 122.082 120.570 0.159 0.000 2.505 203 I HA 0.051 4.221 4.170 -0.000 0.000 0.287 203 I C 1.398 177.595 176.117 0.134 0.000 1.104 203 I CA 0.522 61.930 61.300 0.181 0.000 1.387 203 I CB 0.021 38.105 38.000 0.139 0.000 1.404 203 I HN 0.170 nan 8.210 nan 0.000 0.528 204 T N 3.628 118.265 114.554 0.139 0.000 2.863 204 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 204 T C -0.504 174.251 174.700 0.093 0.000 1.009 204 T CA -0.728 61.429 62.100 0.096 0.000 0.989 204 T CB 2.227 71.139 68.868 0.073 0.000 1.004 204 T HN 0.150 nan 8.240 nan 0.000 0.455 205 V N 3.457 123.416 119.914 0.074 0.000 2.340 205 V HA 0.443 4.563 4.120 -0.000 0.000 0.277 205 V C 0.254 176.386 176.094 0.064 0.000 1.017 205 V CA -0.580 61.759 62.300 0.064 0.000 0.820 205 V CB 0.805 32.666 31.823 0.062 0.000 1.028 205 V HN 1.172 nan 8.190 nan 0.000 0.436 206 T N 2.864 117.456 114.554 0.063 0.000 2.910 206 T HA 0.904 5.254 4.350 -0.000 0.000 0.279 206 T C 0.100 174.858 174.700 0.097 0.000 0.989 206 T CA -0.237 61.909 62.100 0.076 0.000 0.968 206 T CB 2.101 71.009 68.868 0.067 0.000 1.135 206 T HN 0.859 nan 8.240 nan 0.000 0.562 207 A N 0.278 123.174 122.820 0.125 0.000 2.527 207 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 207 A C -1.296 176.382 177.584 0.155 0.000 1.117 207 A CA -0.656 51.484 52.037 0.171 0.000 0.723 207 A CB 1.331 20.459 19.000 0.214 0.000 1.313 207 A HN 0.597 nan 8.150 nan 0.000 0.411 208 V N 0.632 120.631 119.914 0.142 0.000 2.628 208 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 208 V C 0.846 176.774 176.094 -0.276 0.000 1.045 208 V CA -0.348 61.948 62.300 -0.007 0.000 0.905 208 V CB 1.429 33.270 31.823 0.029 0.000 0.997 208 V HN 1.412 nan 8.190 nan 0.000 0.436 209 A N 3.353 125.880 122.820 -0.488 0.000 2.448 209 A HA 0.549 4.869 4.320 -0.000 0.000 0.239 209 A C 1.190 177.911 177.584 -1.438 0.000 1.080 209 A CA 0.241 51.515 52.037 -1.271 0.000 0.779 209 A CB -0.218 18.394 19.000 -0.647 0.000 1.026 209 A HN 1.052 nan 8.150 nan 0.000 0.499 210 R N -0.980 118.017 120.500 -2.504 0.000 4.021 210 R HA -0.158 4.182 4.340 -0.000 0.000 0.448 210 R C -0.383 175.470 176.300 -0.745 0.000 0.916 210 R CA 2.070 57.321 56.100 -1.415 0.000 1.618 210 R CB -1.708 28.150 30.300 -0.735 0.000 2.271 210 R HN 0.775 nan 8.270 nan 0.000 0.507 211 N N 0.887 119.165 118.700 -0.703 0.000 2.817 211 N HA 0.180 4.920 4.740 -0.000 0.000 0.234 211 N C -2.020 173.439 175.510 -0.085 0.000 1.066 211 N CA -1.227 51.491 53.050 -0.553 0.000 0.926 211 N CB 1.384 39.213 38.487 -1.096 0.000 1.176 211 N HN 0.150 nan 8.380 nan 0.000 0.506 212 P HA 0.022 nan 4.420 nan 0.000 0.237 212 P C 0.480 177.935 177.300 0.259 0.000 1.178 212 P CA 0.537 63.822 63.100 0.309 0.000 0.766 212 P CB 0.594 32.475 31.700 0.301 0.000 0.876 213 R N -1.125 119.534 120.500 0.266 0.000 2.586 213 R HA 0.197 4.537 4.340 -0.000 0.000 0.336 213 R C -0.394 176.281 176.300 0.625 0.000 1.060 213 R CA -0.053 56.282 56.100 0.392 0.000 1.079 213 R CB -0.226 30.301 30.300 0.378 0.000 1.317 213 R HN 0.193 nan 8.270 nan 0.000 0.568 214 W N 0.417 121.779 121.300 0.104 0.000 2.799 214 W HA 0.624 5.284 4.660 -0.000 0.000 0.349 214 W C -0.321 176.190 176.519 -0.014 0.000 1.100 214 W CA -0.820 56.544 57.345 0.032 0.000 1.174 214 W CB 1.007 30.503 29.460 0.060 0.000 1.427 214 W HN -0.217 nan 8.180 nan 0.000 0.547 215 L N 2.275 123.550 121.223 0.085 0.000 2.588 215 L HA 0.238 4.578 4.340 -0.000 0.000 0.263 215 L C -0.445 176.377 176.870 -0.081 0.000 0.935 215 L CA -0.581 54.257 54.840 -0.004 0.000 0.891 215 L CB 2.093 44.081 42.059 -0.117 0.000 1.318 215 L HN 0.300 nan 8.230 nan 0.000 0.409 216 S N 2.621 118.318 115.700 -0.005 0.000 2.448 216 S HA 0.644 5.114 4.470 -0.000 0.000 0.320 216 S C -0.535 174.063 174.600 -0.003 0.000 1.071 216 S CA -0.433 57.754 58.200 -0.023 0.000 1.113 216 S CB 0.748 63.972 63.200 0.040 0.000 0.972 216 S HN 0.288 nan 8.310 nan 0.000 0.465 217 V N 5.096 125.001 119.914 -0.014 0.000 2.539 217 V HA 0.723 4.843 4.120 -0.000 0.000 0.292 217 V C 0.669 176.818 176.094 0.092 0.000 1.045 217 V CA -0.460 61.896 62.300 0.094 0.000 0.945 217 V CB 1.683 33.605 31.823 0.166 0.000 0.993 217 V HN 0.990 nan 8.190 nan 0.000 0.464 218 T N 0.538 115.176 114.554 0.140 0.000 2.865 218 T HA 0.882 5.232 4.350 -0.000 0.000 0.294 218 T C -1.161 173.661 174.700 0.203 0.000 1.119 218 T CA -0.640 61.418 62.100 -0.071 0.000 1.007 218 T CB 2.455 71.271 68.868 -0.087 0.000 1.225 218 T HN 1.266 nan 8.240 nan 0.000 0.515 219 W N -0.289 121.018 121.300 0.011 0.000 2.988 219 W HA 0.581 5.241 4.660 -0.000 0.000 0.379 219 W C -2.356 174.178 176.519 0.025 0.000 1.002 219 W CA -0.909 56.450 57.345 0.022 0.000 1.053 219 W CB 0.166 29.643 29.460 0.028 0.000 1.492 219 W HN 1.020 nan 8.180 nan 0.000 0.554 220 Q N 0.432 120.453 119.800 0.368 0.000 2.418 220 Q HA 0.407 4.747 4.340 -0.000 0.000 0.282 220 Q C -1.098 175.166 176.000 0.440 0.000 1.044 220 Q CA -1.080 54.866 55.803 0.238 0.000 0.813 220 Q CB 2.484 31.253 28.738 0.052 0.000 1.428 220 Q HN 0.333 nan 8.270 nan 0.000 0.402 221 D N 3.412 124.073 120.400 0.434 0.000 2.629 221 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 221 D C -1.862 174.636 176.300 0.330 0.000 1.127 221 D CA -0.153 54.104 54.000 0.428 0.000 0.855 221 D CB 0.061 41.085 40.800 0.374 0.000 1.180 221 D HN 0.341 nan 8.370 nan 0.000 0.484 222 P HA -0.083 nan 4.420 nan 0.000 0.272 222 P C 0.508 177.986 177.300 0.295 0.000 1.248 222 P CA -0.041 63.214 63.100 0.257 0.000 0.799 222 P CB 0.702 32.522 31.700 0.199 0.000 0.997 223 H N 0.490 119.655 119.070 0.159 0.000 2.363 223 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 223 H C 1.946 177.363 175.328 0.148 0.000 1.074 223 H CA 2.403 58.534 56.048 0.137 0.000 1.354 223 H CB -0.557 29.261 29.762 0.093 0.000 1.397 223 H HN 0.352 nan 8.280 nan 0.000 0.516 224 S N -1.035 114.759 115.700 0.157 0.000 2.537 224 S HA -0.142 4.328 4.470 -0.000 0.000 0.240 224 S C 0.664 175.334 174.600 0.117 0.000 0.981 224 S CA 0.216 58.471 58.200 0.091 0.000 0.948 224 S CB -0.239 63.041 63.200 0.134 0.000 0.759 224 S HN 0.446 nan 8.310 nan 0.000 0.531 225 W N 3.439 124.733 121.300 -0.011 0.000 2.393 225 W HA 0.411 5.071 4.660 -0.000 0.000 0.315 225 W C -0.358 176.169 176.519 0.012 0.000 1.009 225 W CA -0.779 56.573 57.345 0.012 0.000 1.313 225 W CB 1.193 30.688 29.460 0.058 0.000 1.269 225 W HN 0.437 nan 8.180 nan 0.000 0.420 226 N N 1.613 120.297 118.700 -0.028 0.000 2.382 226 N HA -0.019 4.721 4.740 -0.000 0.000 0.200 226 N C 0.198 175.739 175.510 0.051 0.000 1.122 226 N CA 0.036 53.102 53.050 0.027 0.000 0.870 226 N CB -0.073 38.373 38.487 -0.068 0.000 1.176 226 N HN 0.008 nan 8.380 nan 0.000 0.474 227 S N -0.012 115.638 115.700 -0.082 0.000 2.523 227 S HA 0.284 4.754 4.470 -0.000 0.000 0.275 227 S C 0.911 175.670 174.600 0.265 0.000 1.281 227 S CA -0.265 57.957 58.200 0.037 0.000 1.050 227 S CB 1.261 64.410 63.200 -0.084 0.000 0.937 227 S HN 0.371 nan 8.310 nan 0.000 0.492 228 S N 2.373 118.257 115.700 0.308 0.000 2.558 228 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 228 S C 1.027 175.843 174.600 0.360 0.000 0.975 228 S CA -0.352 58.057 58.200 0.347 0.000 0.912 228 S CB -0.744 62.597 63.200 0.235 0.000 0.776 228 S HN 0.682 nan 8.310 nan 0.000 0.526 229 F N 2.102 122.212 119.950 0.266 0.000 2.408 229 F HA 0.178 4.705 4.527 -0.000 0.000 0.300 229 F C -0.297 175.618 175.800 0.191 0.000 1.090 229 F CA 0.291 58.429 58.000 0.230 0.000 1.427 229 F CB 0.008 39.188 39.000 0.301 0.000 1.070 229 F HN 0.182 nan 8.300 nan 0.000 0.549 230 Y N 1.107 121.636 120.300 0.382 0.000 2.594 230 Y HA 0.361 4.911 4.550 -0.000 0.000 0.338 230 Y C 0.447 176.713 175.900 0.610 0.000 1.019 230 Y CA -1.680 56.675 58.100 0.425 0.000 1.306 230 Y CB 0.026 38.697 38.460 0.352 0.000 1.094 230 Y HN -0.319 nan 8.280 nan 0.000 0.534 231 R N 1.015 121.788 120.500 0.456 0.000 3.160 231 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 231 R C -0.824 175.545 176.300 0.116 0.000 1.167 231 R CA -0.495 55.799 56.100 0.324 0.000 1.124 231 R CB 0.258 30.691 30.300 0.221 0.000 1.034 231 R HN 0.496 nan 8.270 nan 0.000 0.536 232 L N -0.414 120.777 121.223 -0.053 0.000 2.472 232 L HA 0.378 4.718 4.340 -0.000 0.000 0.260 232 L C -0.498 176.169 176.870 -0.338 0.000 0.963 232 L CA -0.399 54.191 54.840 -0.416 0.000 0.829 232 L CB 1.802 43.324 42.059 -0.894 0.000 1.348 232 L HN 0.455 nan 8.230 nan 0.000 0.408 233 R N 2.237 122.450 120.500 -0.477 0.000 2.428 233 R HA 0.640 4.980 4.340 -0.000 0.000 0.294 233 R C -1.680 174.340 176.300 -0.467 0.000 1.000 233 R CA -0.288 55.654 56.100 -0.263 0.000 0.960 233 R CB 0.743 30.911 30.300 -0.220 0.000 1.076 233 R HN 0.439 nan 8.270 nan 0.000 0.475 234 F N 1.453 121.408 119.950 0.008 0.000 2.520 234 F HA 0.354 4.881 4.527 -0.000 0.000 0.322 234 F C 0.065 175.937 175.800 0.121 0.000 1.103 234 F CA -0.762 57.250 58.000 0.020 0.000 0.926 234 F CB 1.969 40.957 39.000 -0.021 0.000 1.154 234 F HN 0.460 nan 8.300 nan 0.000 0.453 235 E N 3.677 124.044 120.200 0.278 0.000 2.199 235 E HA 0.533 4.883 4.350 -0.000 0.000 0.265 235 E C -1.711 175.022 176.600 0.221 0.000 0.882 235 E CA -0.647 55.890 56.400 0.229 0.000 0.759 235 E CB 1.961 31.693 29.700 0.054 0.000 1.148 235 E HN 0.736 nan 8.360 nan 0.000 0.412 236 L N 4.471 125.808 121.223 0.190 0.000 2.334 236 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 236 L C -1.040 175.757 176.870 -0.121 0.000 1.018 236 L CA -0.730 54.135 54.840 0.041 0.000 0.811 236 L CB 0.966 42.962 42.059 -0.104 0.000 1.271 236 L HN 0.681 nan 8.230 nan 0.000 0.443 237 R N 2.184 122.463 120.500 -0.369 0.000 2.522 237 R HA 0.440 4.780 4.340 -0.000 0.000 0.273 237 R C -2.085 173.925 176.300 -0.484 0.000 1.133 237 R CA -0.810 54.878 56.100 -0.686 0.000 0.969 237 R CB 0.862 30.400 30.300 -1.270 0.000 1.235 237 R HN 0.545 nan 8.270 nan 0.000 0.433 238 Y N 0.203 120.428 120.300 -0.125 0.000 2.693 238 Y HA 0.803 5.353 4.550 -0.000 0.000 0.331 238 Y C -0.653 175.333 175.900 0.142 0.000 1.092 238 Y CA -1.545 56.557 58.100 0.004 0.000 1.131 238 Y CB 1.428 39.795 38.460 -0.155 0.000 1.318 238 Y HN 1.005 nan 8.280 nan 0.000 0.510 239 R N 0.146 120.835 120.500 0.314 0.000 2.825 239 R HA 0.751 5.091 4.340 -0.000 0.000 0.274 239 R C -2.050 174.249 176.300 -0.001 0.000 1.026 239 R CA -0.679 55.419 56.100 -0.003 0.000 0.867 239 R CB 0.727 30.819 30.300 -0.347 0.000 1.268 239 R HN 1.208 nan 8.270 nan 0.000 0.491 240 A N 1.455 124.105 122.820 -0.284 0.000 2.409 240 A HA 0.134 4.454 4.320 -0.000 0.000 0.267 240 A C 1.055 178.479 177.584 -0.267 0.000 1.127 240 A CA 0.123 51.963 52.037 -0.328 0.000 0.795 240 A CB 0.644 19.259 19.000 -0.643 0.000 1.061 240 A HN 1.014 nan 8.150 nan 0.000 0.502 241 E N 2.086 122.174 120.200 -0.187 0.000 2.164 241 E HA -0.296 4.054 4.350 -0.000 0.000 0.206 241 E C 1.564 178.081 176.600 -0.139 0.000 1.032 241 E CA 2.081 58.398 56.400 -0.140 0.000 0.832 241 E CB -0.054 29.588 29.700 -0.097 0.000 0.742 241 E HN 0.807 nan 8.360 nan 0.000 0.460 242 R N 0.212 120.641 120.500 -0.118 0.000 2.363 242 R HA 0.196 4.536 4.340 -0.000 0.000 0.236 242 R C 0.361 176.614 176.300 -0.079 0.000 0.966 242 R CA 0.018 56.075 56.100 -0.072 0.000 1.100 242 R CB 0.350 30.640 30.300 -0.016 0.000 1.125 242 R HN -0.124 nan 8.270 nan 0.000 0.514 243 S N 0.056 115.648 115.700 -0.180 0.000 2.689 243 S HA 0.403 4.873 4.470 -0.000 0.000 0.306 243 S C 0.040 174.487 174.600 -0.255 0.000 1.104 243 S CA -0.910 57.165 58.200 -0.209 0.000 0.973 243 S CB 1.715 64.653 63.200 -0.436 0.000 1.121 243 S HN 0.334 nan 8.310 nan 0.000 0.523 244 K N 0.305 120.577 120.400 -0.214 0.000 2.481 244 K HA 0.141 4.461 4.320 -0.000 0.000 0.210 244 K C -0.338 176.113 176.600 -0.249 0.000 1.161 244 K CA 0.085 56.225 56.287 -0.246 0.000 1.023 244 K CB 0.821 33.241 32.500 -0.133 0.000 0.971 244 K HN 0.721 nan 8.250 nan 0.000 0.577 245 T N -0.561 113.880 114.554 -0.187 0.000 2.747 245 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 245 T C -0.161 174.478 174.700 -0.103 0.000 0.952 245 T CA -0.487 61.560 62.100 -0.090 0.000 0.983 245 T CB -0.284 68.600 68.868 0.026 0.000 0.930 245 T HN -0.053 nan 8.240 nan 0.000 0.494 246 F N 2.456 122.327 119.950 -0.132 0.000 2.412 246 F HA 0.332 4.859 4.527 -0.000 0.000 0.348 246 F C 1.079 176.755 175.800 -0.206 0.000 1.102 246 F CA -0.736 57.142 58.000 -0.203 0.000 1.196 246 F CB 1.169 40.007 39.000 -0.271 0.000 1.144 246 F HN 0.508 nan 8.300 nan 0.000 0.541 247 T N 2.487 117.033 114.554 -0.013 0.000 2.824 247 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 247 T C -0.153 174.340 174.700 -0.344 0.000 0.995 247 T CA -0.642 61.343 62.100 -0.193 0.000 1.009 247 T CB 1.476 70.175 68.868 -0.280 0.000 0.955 247 T HN 0.435 nan 8.240 nan 0.000 0.452 248 T N 1.990 116.432 114.554 -0.185 0.000 2.945 248 T HA 0.530 4.880 4.350 -0.000 0.000 0.286 248 T C -1.090 173.637 174.700 0.045 0.000 1.025 248 T CA -0.570 61.451 62.100 -0.131 0.000 1.039 248 T CB 0.927 69.720 68.868 -0.125 0.000 1.068 248 T HN 0.703 nan 8.240 nan 0.000 0.497 249 W N 2.115 123.329 121.300 -0.143 0.000 1.582 249 W HA 0.395 5.055 4.660 -0.000 0.000 0.315 249 W C -1.056 175.472 176.519 0.015 0.000 0.995 249 W CA -0.504 56.802 57.345 -0.064 0.000 1.145 249 W CB 0.292 29.709 29.460 -0.071 0.000 1.208 249 W HN 0.462 nan 8.180 nan 0.000 0.346 250 M N 2.238 121.979 119.600 0.236 0.000 2.251 250 M HA 0.109 4.589 4.480 -0.000 0.000 0.346 250 M C 0.706 177.204 176.300 0.328 0.000 1.499 250 M CA 0.041 55.511 55.300 0.282 0.000 1.128 250 M CB 0.439 33.171 32.600 0.220 0.000 1.809 250 M HN -0.124 nan 8.290 nan 0.000 0.464 251 V N 6.658 126.817 119.914 0.409 0.000 2.596 251 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 251 V C 1.394 177.632 176.094 0.240 0.000 0.968 251 V CA 0.440 62.968 62.300 0.380 0.000 1.172 251 V CB -1.818 30.235 31.823 0.382 0.000 1.014 251 V HN 0.952 nan 8.190 nan 0.000 0.468 252 K N 3.340 123.848 120.400 0.179 0.000 2.057 252 K HA -0.285 4.035 4.320 -0.000 0.000 0.230 252 K C 0.693 177.341 176.600 0.080 0.000 0.885 252 K CA 2.058 58.400 56.287 0.093 0.000 1.000 252 K CB -0.598 31.935 32.500 0.055 0.000 0.664 252 K HN 0.531 nan 8.250 nan 0.000 0.621 253 D N 0.652 121.091 120.400 0.065 0.000 2.058 253 D HA 0.046 4.686 4.640 -0.000 0.000 0.258 253 D C 1.161 177.504 176.300 0.072 0.000 1.192 253 D CA 0.345 54.377 54.000 0.053 0.000 0.967 253 D CB 0.085 40.913 40.800 0.046 0.000 1.217 253 D HN 0.352 nan 8.370 nan 0.000 0.515 254 L N 0.046 121.305 121.223 0.060 0.000 2.928 254 L HA 0.180 4.520 4.340 -0.000 0.000 0.246 254 L C 0.829 177.661 176.870 -0.064 0.000 1.239 254 L CA -0.187 54.688 54.840 0.059 0.000 1.035 254 L CB -0.238 41.880 42.059 0.099 0.000 1.360 254 L HN 0.086 nan 8.230 nan 0.000 0.529 255 Q N -0.582 119.185 119.800 -0.056 0.000 2.700 255 Q HA 0.065 4.405 4.340 -0.000 0.000 0.191 255 Q C 0.133 175.844 176.000 -0.480 0.000 1.134 255 Q CA 0.327 56.096 55.803 -0.056 0.000 1.193 255 Q CB 0.465 29.234 28.738 0.052 0.000 1.250 255 Q HN 0.265 nan 8.270 nan 0.000 0.670 256 H N -1.795 116.991 119.070 -0.473 0.000 3.398 256 H HA 0.105 4.661 4.556 -0.000 0.000 0.260 256 H C -0.722 173.626 175.328 -1.634 0.000 1.189 256 H CA -0.101 55.144 56.048 -1.339 0.000 1.145 256 H CB 0.502 29.558 29.762 -1.175 0.000 1.599 256 H HN 0.452 nan 8.280 nan 0.000 0.615 257 H N 0.419 119.038 119.070 -0.751 0.000 2.524 257 H HA 0.677 5.233 4.556 -0.000 0.000 0.353 257 H C -0.605 174.554 175.328 -0.281 0.000 1.136 257 H CA -1.367 54.373 56.048 -0.513 0.000 1.193 257 H CB 1.163 30.749 29.762 -0.293 0.000 1.558 257 H HN 0.239 nan 8.280 nan 0.000 0.515 258 C N 1.445 120.525 119.300 -0.366 0.000 2.931 258 C HA 0.619 5.079 4.460 -0.000 0.000 0.370 258 C C -0.928 173.851 174.990 -0.351 0.000 1.071 258 C CA -0.897 57.898 59.018 -0.371 0.000 1.266 258 C CB 0.501 28.085 27.740 -0.259 0.000 1.691 258 C HN 0.652 nan 8.230 nan 0.000 0.511 259 V N 4.067 123.747 119.914 -0.391 0.000 2.481 259 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 259 V C 0.539 176.150 176.094 -0.805 0.000 1.042 259 V CA -0.237 61.761 62.300 -0.502 0.000 0.928 259 V CB 1.462 32.985 31.823 -0.500 0.000 0.986 259 V HN 0.854 nan 8.190 nan 0.000 0.462 260 I N 3.530 123.651 120.570 -0.748 0.000 2.970 260 I HA 0.388 4.558 4.170 -0.000 0.000 0.310 260 I C 0.890 176.433 176.117 -0.958 0.000 1.010 260 I CA -0.416 60.464 61.300 -0.700 0.000 1.228 260 I CB 0.713 38.343 38.000 -0.617 0.000 1.433 260 I HN 0.699 nan 8.210 nan 0.000 0.573 261 H N 0.689 119.652 119.070 -0.178 0.000 3.412 261 H HA 0.027 4.583 4.556 -0.000 0.000 0.233 261 H C 0.019 175.415 175.328 0.113 0.000 0.953 261 H CA 0.033 56.004 56.048 -0.127 0.000 1.049 261 H CB 0.234 29.924 29.762 -0.120 0.000 1.406 261 H HN 0.643 nan 8.280 nan 0.000 0.557 262 D N 1.258 121.786 120.400 0.213 0.000 2.538 262 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 262 D C 0.493 176.924 176.300 0.218 0.000 1.191 262 D CA -0.318 53.831 54.000 0.250 0.000 0.828 262 D CB -0.305 40.677 40.800 0.303 0.000 0.981 262 D HN 0.175 nan 8.370 nan 0.000 0.490 263 A N 0.496 123.370 122.820 0.090 0.000 2.454 263 A HA 0.257 4.577 4.320 -0.000 0.000 0.260 263 A C -0.188 177.685 177.584 0.481 0.000 1.106 263 A CA -0.616 51.430 52.037 0.015 0.000 0.780 263 A CB -0.033 18.914 19.000 -0.089 0.000 1.044 263 A HN 0.257 nan 8.150 nan 0.000 0.498 264 W N 2.997 124.522 121.300 0.376 0.000 2.774 264 W HA 0.208 4.868 4.660 -0.000 0.000 0.353 264 W C 1.220 177.855 176.519 0.193 0.000 1.373 264 W CA -0.057 57.447 57.345 0.265 0.000 1.432 264 W CB -0.845 28.740 29.460 0.209 0.000 1.545 264 W HN 0.783 nan 8.180 nan 0.000 0.531 265 S N 3.015 118.899 115.700 0.306 0.000 3.129 265 S HA 0.092 4.562 4.470 -0.000 0.000 0.371 265 S C 1.298 175.980 174.600 0.138 0.000 1.196 265 S CA 1.144 59.462 58.200 0.196 0.000 0.989 265 S CB -0.062 63.210 63.200 0.119 0.000 0.695 265 S HN 1.347 nan 8.310 nan 0.000 0.499 266 G N 4.404 113.270 108.800 0.109 0.000 2.306 266 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.274 266 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.274 266 G C -0.379 174.526 174.900 0.008 0.000 0.890 266 G CA 0.773 45.897 45.100 0.039 0.000 1.298 266 G HN 0.928 nan 8.290 nan 0.000 0.445 267 L N -0.134 121.066 121.223 -0.038 0.000 2.505 267 L HA 0.440 4.780 4.340 -0.000 0.000 0.259 267 L C 0.527 177.217 176.870 -0.301 0.000 0.952 267 L CA -1.257 53.487 54.840 -0.159 0.000 0.840 267 L CB 1.889 43.849 42.059 -0.165 0.000 1.358 267 L HN 0.270 nan 8.230 nan 0.000 0.409 268 R N 2.305 122.679 120.500 -0.210 0.000 2.399 268 R HA 0.210 4.550 4.340 -0.000 0.000 0.324 268 R C -0.629 175.533 176.300 -0.231 0.000 1.030 268 R CA -0.228 55.780 56.100 -0.153 0.000 0.984 268 R CB -0.118 30.132 30.300 -0.084 0.000 0.961 268 R HN 0.359 nan 8.270 nan 0.000 0.433 269 H N 1.120 120.170 119.070 -0.032 0.000 2.525 269 H HA 0.339 4.895 4.556 -0.000 0.000 0.340 269 H C -0.176 175.136 175.328 -0.027 0.000 1.168 269 H CA -0.682 55.330 56.048 -0.060 0.000 1.247 269 H CB 1.807 31.521 29.762 -0.080 0.000 1.568 269 H HN 0.177 nan 8.280 nan 0.000 0.536 270 V N 2.783 122.786 119.914 0.149 0.000 2.513 270 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 270 V C 0.004 176.192 176.094 0.156 0.000 1.035 270 V CA -0.662 61.708 62.300 0.117 0.000 0.889 270 V CB 1.806 33.682 31.823 0.088 0.000 0.988 270 V HN 0.414 nan 8.190 nan 0.000 0.440 271 V N 4.221 124.202 119.914 0.111 0.000 2.876 271 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 271 V C -0.728 175.387 176.094 0.035 0.000 1.085 271 V CA -0.631 61.717 62.300 0.079 0.000 0.945 271 V CB 2.092 33.954 31.823 0.066 0.000 1.017 271 V HN 0.962 nan 8.190 nan 0.000 0.428 272 Q N 3.068 122.850 119.800 -0.030 0.000 2.327 272 Q HA 0.558 4.898 4.340 -0.000 0.000 0.265 272 Q C -1.799 174.243 176.000 0.070 0.000 0.993 272 Q CA -0.696 55.113 55.803 0.011 0.000 0.885 272 Q CB 2.791 31.505 28.738 -0.040 0.000 1.379 272 Q HN 0.406 nan 8.270 nan 0.000 0.408 273 L N 1.461 122.717 121.223 0.055 0.000 2.391 273 L HA 0.731 5.071 4.340 -0.000 0.000 0.266 273 L C -0.181 176.674 176.870 -0.025 0.000 1.035 273 L CA -0.592 54.204 54.840 -0.072 0.000 0.877 273 L CB 1.300 43.017 42.059 -0.569 0.000 1.504 273 L HN 0.837 nan 8.230 nan 0.000 0.503 274 R N -0.726 119.668 120.500 -0.177 0.000 4.106 274 R HA 0.640 4.980 4.340 -0.000 0.000 0.252 274 R C -1.957 174.232 176.300 -0.185 0.000 0.977 274 R CA -0.594 55.350 56.100 -0.261 0.000 1.118 274 R CB 0.448 30.352 30.300 -0.658 0.000 1.237 274 R HN 0.619 nan 8.270 nan 0.000 0.587 275 A N 1.749 124.371 122.820 -0.330 0.000 2.313 275 A HA 0.801 5.121 4.320 -0.000 0.000 0.323 275 A C -1.076 176.091 177.584 -0.694 0.000 1.133 275 A CA -0.651 50.977 52.037 -0.682 0.000 0.847 275 A CB 2.156 20.460 19.000 -1.160 0.000 1.308 275 A HN 0.767 nan 8.150 nan 0.000 0.475 276 Q N 0.192 119.431 119.800 -0.935 0.000 2.377 276 Q HA 0.265 4.605 4.340 -0.000 0.000 0.279 276 Q C -1.151 174.448 176.000 -0.669 0.000 1.049 276 Q CA -0.691 54.520 55.803 -0.987 0.000 0.825 276 Q CB 1.641 29.352 28.738 -1.711 0.000 1.401 276 Q HN 0.746 nan 8.270 nan 0.000 0.404 277 E N 2.771 122.718 120.200 -0.422 0.000 2.606 277 E HA -0.145 4.205 4.350 -0.000 0.000 0.248 277 E C 0.606 177.162 176.600 -0.073 0.000 1.005 277 E CA 0.608 56.920 56.400 -0.146 0.000 0.946 277 E CB 0.704 30.459 29.700 0.091 0.000 0.928 277 E HN 0.815 nan 8.360 nan 0.000 0.494 278 E N 4.257 124.447 120.200 -0.016 0.000 2.689 278 E HA -0.293 4.057 4.350 -0.000 0.000 0.247 278 E C 0.242 176.955 176.600 0.189 0.000 1.031 278 E CA 2.310 58.786 56.400 0.127 0.000 1.400 278 E CB -0.679 29.222 29.700 0.334 0.000 1.296 278 E HN 0.572 nan 8.360 nan 0.000 0.475 279 F N 0.220 120.144 119.950 -0.042 0.000 2.873 279 F HA 0.405 4.932 4.527 -0.000 0.000 0.289 279 F C 1.229 176.993 175.800 -0.060 0.000 1.206 279 F CA 0.188 58.165 58.000 -0.038 0.000 1.401 279 F CB 0.302 39.296 39.000 -0.011 0.000 0.996 279 F HN 0.306 nan 8.300 nan 0.000 0.511 280 G N 1.795 110.599 108.800 0.006 0.000 2.370 280 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.293 280 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.293 280 G C 0.010 174.890 174.900 -0.033 0.000 0.992 280 G CA 0.119 45.163 45.100 -0.093 0.000 1.247 280 G HN 0.517 nan 8.290 nan 0.000 0.505 281 Q N 0.132 119.916 119.800 -0.026 0.000 2.333 281 Q HA 0.582 4.922 4.340 -0.000 0.000 0.268 281 Q C 0.767 176.760 176.000 -0.011 0.000 1.007 281 Q CA 0.301 56.116 55.803 0.021 0.000 0.810 281 Q CB 1.301 30.089 28.738 0.084 0.000 1.264 281 Q HN 1.924 nan 8.270 nan 0.000 0.452 282 G N 2.888 111.686 108.800 -0.004 0.000 2.482 282 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 282 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 282 G C -0.888 173.986 174.900 -0.045 0.000 1.271 282 G CA -0.509 44.593 45.100 0.003 0.000 0.944 282 G HN 0.596 nan 8.290 nan 0.000 0.568 283 E N -0.926 119.253 120.200 -0.035 0.000 2.254 283 E HA 0.550 4.900 4.350 -0.000 0.000 0.258 283 E C -0.721 175.808 176.600 -0.119 0.000 1.033 283 E CA -0.565 55.822 56.400 -0.022 0.000 0.893 283 E CB 1.062 30.785 29.700 0.038 0.000 1.204 283 E HN 0.430 nan 8.360 nan 0.000 0.425 284 W N 1.064 122.297 121.300 -0.112 0.000 2.376 284 W HA 0.149 4.809 4.660 -0.000 0.000 0.322 284 W C 0.960 177.339 176.519 -0.233 0.000 1.160 284 W CA -0.269 56.953 57.345 -0.204 0.000 1.218 284 W CB 0.951 30.258 29.460 -0.254 0.000 1.205 284 W HN 0.357 nan 8.180 nan 0.000 0.559 285 S N 1.383 117.076 115.700 -0.011 0.000 2.612 285 S HA 0.201 4.671 4.470 -0.000 0.000 0.253 285 S C 0.009 174.506 174.600 -0.171 0.000 1.346 285 S CA -0.682 57.460 58.200 -0.098 0.000 0.976 285 S CB 0.611 63.725 63.200 -0.144 0.000 0.949 285 S HN 0.449 nan 8.310 nan 0.000 0.584 286 E N -0.440 119.663 120.200 -0.162 0.000 2.283 286 E HA 0.218 4.568 4.350 -0.000 0.000 0.267 286 E C -0.958 175.512 176.600 -0.217 0.000 1.045 286 E CA -0.475 55.819 56.400 -0.176 0.000 0.884 286 E CB 0.608 30.277 29.700 -0.052 0.000 1.106 286 E HN 0.716 nan 8.360 nan 0.000 0.408 287 W N 2.157 123.417 121.300 -0.067 0.000 2.591 287 W HA -0.018 4.642 4.660 -0.000 0.000 0.330 287 W C 1.010 177.489 176.519 -0.068 0.000 1.435 287 W CA -0.166 57.119 57.345 -0.101 0.000 1.350 287 W CB 0.041 29.408 29.460 -0.154 0.000 1.434 287 W HN 0.273 nan 8.180 nan 0.000 0.553 288 S N 4.167 119.947 115.700 0.134 0.000 2.571 288 S HA 0.011 4.481 4.470 -0.000 0.000 0.298 288 S C -2.140 172.521 174.600 0.101 0.000 1.280 288 S CA -1.322 56.929 58.200 0.084 0.000 1.052 288 S CB 0.127 63.358 63.200 0.053 0.000 0.799 288 S HN 0.229 nan 8.310 nan 0.000 0.501 289 P HA -0.001 nan 4.420 nan 0.000 0.261 289 P C 0.006 177.348 177.300 0.070 0.000 1.165 289 P CA 0.351 63.492 63.100 0.068 0.000 0.759 289 P CB 0.166 31.898 31.700 0.053 0.000 0.772 290 E N 1.345 121.586 120.200 0.069 0.000 2.534 290 E HA 0.181 4.531 4.350 -0.000 0.000 0.264 290 E C 0.180 176.816 176.600 0.060 0.000 0.981 290 E CA 0.268 56.708 56.400 0.068 0.000 0.948 290 E CB 0.326 30.065 29.700 0.065 0.000 0.934 290 E HN 0.436 nan 8.360 nan 0.000 0.459 291 A N 2.944 125.802 122.820 0.064 0.000 2.389 291 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 291 A C -0.529 177.090 177.584 0.060 0.000 1.186 291 A CA -0.814 51.260 52.037 0.061 0.000 0.828 291 A CB 1.233 20.275 19.000 0.069 0.000 1.369 291 A HN 0.634 nan 8.150 nan 0.000 0.446 292 M N -1.438 118.196 119.600 0.056 0.000 2.664 292 M HA 0.882 5.362 4.480 -0.000 0.000 0.279 292 M C -0.316 176.019 176.300 0.059 0.000 1.275 292 M CA -0.352 54.980 55.300 0.054 0.000 0.829 292 M CB 2.149 34.770 32.600 0.035 0.000 1.727 292 M HN 1.814 nan 8.290 nan 0.000 0.459 293 G N 0.495 109.333 108.800 0.062 0.000 2.402 293 G HA2 0.478 4.438 3.960 -0.000 0.000 0.301 293 G HA3 0.478 4.438 3.960 -0.000 0.000 0.301 293 G C -1.526 173.424 174.900 0.082 0.000 1.615 293 G CA -0.231 44.910 45.100 0.069 0.000 0.889 293 G HN 1.090 nan 8.290 nan 0.000 0.647 294 T N 0.152 114.750 114.554 0.073 0.000 2.863 294 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 294 T C -2.459 172.313 174.700 0.121 0.000 1.009 294 T CA -1.670 60.473 62.100 0.072 0.000 0.989 294 T CB 2.373 71.252 68.868 0.018 0.000 1.004 294 T HN 0.366 nan 8.240 nan 0.000 0.455 295 P HA 0.103 nan 4.420 nan 0.000 0.273 295 P C -0.332 177.093 177.300 0.209 0.000 1.252 295 P CA -0.569 62.661 63.100 0.216 0.000 0.809 295 P CB 0.347 32.194 31.700 0.244 0.000 1.017 296 W N 0.000 121.337 121.300 0.061 0.000 2.388 296 W HA 0.000 4.660 4.660 0.000 0.000 0.303 296 W CA 0.000 57.362 57.345 0.028 0.000 1.226 296 W CB 0.000 29.460 29.460 0.000 0.000 1.126 296 W HN 0.000 nan 8.180 nan 0.000 0.535