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 1ycs_1_A DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKMFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRVEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCNSSCMGGM DATA SEQUENCE NRRPILTIIT LEDSSGNLLG RNSFEVRVCA CPGRDRRTEE E 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.078 176.094 -0.027 0.000 1.182 97 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 97 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 98 P HA 0.349 nan 4.420 nan 0.000 0.271 98 P C -0.247 177.043 177.300 -0.017 0.000 1.216 98 P CA 0.120 63.204 63.100 -0.028 0.000 0.771 98 P CB 0.685 32.362 31.700 -0.037 0.000 0.864 99 S N 1.497 117.192 115.700 -0.009 0.000 2.549 99 S HA 0.024 4.494 4.470 -0.000 0.000 0.283 99 S C 0.710 175.319 174.600 0.016 0.000 1.320 99 S CA -0.328 57.874 58.200 0.003 0.000 1.058 99 S CB 0.110 63.312 63.200 0.003 0.000 0.882 99 S HN 0.557 nan 8.310 nan 0.000 0.498 100 Q N 2.135 121.948 119.800 0.021 0.000 2.175 100 Q HA 0.383 4.723 4.340 -0.000 0.000 0.225 100 Q C -0.662 175.373 176.000 0.058 0.000 0.837 100 Q CA -0.641 55.182 55.803 0.034 0.000 1.032 100 Q CB 0.143 28.892 28.738 0.019 0.000 1.137 100 Q HN 0.233 nan 8.270 nan 0.000 0.483 101 K N 2.052 122.489 120.400 0.062 0.000 2.312 101 K HA 0.231 4.551 4.320 -0.000 0.000 0.287 101 K C -0.489 176.187 176.600 0.127 0.000 1.062 101 K CA 0.006 56.339 56.287 0.077 0.000 0.934 101 K CB 1.156 33.687 32.500 0.052 0.000 1.027 101 K HN 0.106 nan 8.250 nan 0.000 0.478 102 T N 3.175 117.811 114.554 0.137 0.000 2.946 102 T HA -0.008 4.342 4.350 -0.000 0.000 0.311 102 T C -0.742 174.114 174.700 0.260 0.000 1.063 102 T CA 0.515 62.721 62.100 0.177 0.000 1.139 102 T CB 0.000 68.947 68.868 0.132 0.000 0.994 102 T HN 0.344 nan 8.240 nan 0.000 0.547 103 Y N 1.728 122.104 120.300 0.128 0.000 2.298 103 Y HA 0.266 4.816 4.550 0.000 0.000 0.322 103 Y C 0.509 176.518 175.900 0.182 0.000 1.138 103 Y CA -1.084 57.089 58.100 0.122 0.000 1.127 103 Y CB 0.979 39.500 38.460 0.102 0.000 1.178 103 Y HN 0.684 nan 8.280 nan 0.000 0.428 104 Q N 4.023 123.702 119.800 -0.202 0.000 2.302 104 Q HA 0.272 4.612 4.340 -0.000 0.000 0.202 104 Q C 1.149 176.925 176.000 -0.374 0.000 0.936 104 Q CA 0.589 56.292 55.803 -0.167 0.000 0.886 104 Q CB 0.350 29.059 28.738 -0.049 0.000 0.986 104 Q HN 1.022 nan 8.270 nan 0.000 0.487 105 G N 1.171 109.473 108.800 -0.831 0.000 2.806 105 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.236 105 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.236 105 G C 0.563 175.292 174.900 -0.286 0.000 1.387 105 G CA 0.146 44.846 45.100 -0.665 0.000 0.884 105 G HN 0.403 nan 8.290 nan 0.000 0.560 106 S N -1.455 114.056 115.700 -0.315 0.000 2.537 106 S HA -0.035 4.435 4.470 -0.000 0.000 0.240 106 S C 1.430 175.660 174.600 -0.617 0.000 0.981 106 S CA 2.166 60.096 58.200 -0.449 0.000 0.948 106 S CB -0.158 62.709 63.200 -0.554 0.000 0.759 106 S HN 0.706 nan 8.310 nan 0.000 0.531 107 Y N 0.918 121.176 120.300 -0.070 0.000 2.445 107 Y HA 0.459 5.009 4.550 -0.000 0.000 0.247 107 Y C 1.592 177.492 175.900 -0.001 0.000 1.129 107 Y CA -0.672 57.400 58.100 -0.046 0.000 1.251 107 Y CB 0.010 38.416 38.460 -0.090 0.000 1.176 107 Y HN 0.315 nan 8.280 nan 0.000 0.522 108 G N 1.310 110.162 108.800 0.086 0.000 2.326 108 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.286 108 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.286 108 G C -0.306 174.698 174.900 0.174 0.000 1.096 108 G CA -0.294 44.860 45.100 0.090 0.000 1.003 108 G HN 0.244 nan 8.290 nan 0.000 0.503 109 F N 2.360 122.310 119.950 -0.001 0.000 2.467 109 F HA 0.660 5.187 4.527 -0.000 0.000 0.362 109 F C 0.938 176.764 175.800 0.043 0.000 1.090 109 F CA -0.653 57.362 58.000 0.025 0.000 1.202 109 F CB 0.499 39.491 39.000 -0.013 0.000 1.113 109 F HN 0.615 nan 8.300 nan 0.000 0.541 110 R N 5.647 125.855 120.500 -0.487 0.000 2.781 110 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 110 R C -2.138 173.854 176.300 -0.514 0.000 1.025 110 R CA -1.192 54.620 56.100 -0.482 0.000 0.914 110 R CB 1.491 31.687 30.300 -0.173 0.000 1.236 110 R HN 0.627 nan 8.270 nan 0.000 0.465 111 L N 0.446 121.441 121.223 -0.380 0.000 2.331 111 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 111 L C 0.201 176.857 176.870 -0.357 0.000 1.022 111 L CA -0.865 53.760 54.840 -0.358 0.000 0.812 111 L CB 2.126 43.961 42.059 -0.375 0.000 1.257 111 L HN 0.942 nan 8.230 nan 0.000 0.435 112 G N 1.220 109.777 108.800 -0.404 0.000 2.519 112 G HA2 0.767 4.727 3.960 -0.000 0.000 0.307 112 G HA3 0.767 4.727 3.960 -0.000 0.000 0.307 112 G C -1.588 172.846 174.900 -0.776 0.000 1.266 112 G CA -0.305 44.592 45.100 -0.338 0.000 0.970 112 G HN 0.284 nan 8.290 nan 0.000 0.481 113 F N -0.422 119.379 119.950 -0.248 0.000 2.588 113 F HA 0.504 5.031 4.527 -0.000 0.000 0.314 113 F C -0.066 175.546 175.800 -0.314 0.000 1.069 113 F CA -1.018 56.803 58.000 -0.299 0.000 0.931 113 F CB 1.983 40.674 39.000 -0.515 0.000 1.260 113 F HN 0.231 nan 8.300 nan 0.000 0.465 114 L N 2.535 123.738 121.223 -0.034 0.000 2.467 114 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 114 L C 0.385 177.142 176.870 -0.188 0.000 1.205 114 L CA 0.074 54.829 54.840 -0.142 0.000 0.828 114 L CB -0.011 42.051 42.059 0.005 0.000 1.101 114 L HN 0.446 nan 8.230 nan 0.000 0.479 115 H N 2.321 121.468 119.070 0.128 0.000 2.565 115 H HA 0.320 4.875 4.556 -0.000 0.000 0.231 115 H C 0.052 175.428 175.328 0.080 0.000 1.692 115 H CA -0.307 55.806 56.048 0.109 0.000 1.269 115 H CB -0.135 29.677 29.762 0.084 0.000 1.615 115 H HN 0.507 nan 8.280 nan 0.000 0.554 116 S N -0.005 115.777 115.700 0.137 0.000 2.661 116 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 116 S C 1.267 175.917 174.600 0.083 0.000 1.225 116 S CA -0.299 57.957 58.200 0.094 0.000 0.986 116 S CB 1.798 65.045 63.200 0.079 0.000 1.008 116 S HN 0.645 nan 8.310 nan 0.000 0.565 117 G N -0.018 108.811 108.800 0.048 0.000 3.135 117 G HA2 0.477 4.437 3.960 -0.000 0.000 0.159 117 G HA3 0.477 4.437 3.960 -0.000 0.000 0.159 117 G C 0.016 174.911 174.900 -0.009 0.000 1.244 117 G CA -0.004 45.108 45.100 0.022 0.000 0.965 117 G HN 0.729 nan 8.290 nan 0.000 0.599 118 T N -2.074 112.461 114.554 -0.033 0.000 3.266 118 T HA 0.619 4.969 4.350 -0.000 0.000 0.278 118 T C 0.691 175.366 174.700 -0.043 0.000 1.010 118 T CA 0.475 62.538 62.100 -0.062 0.000 0.909 118 T CB 0.191 68.997 68.868 -0.103 0.000 1.122 118 T HN 0.825 nan 8.240 nan 0.000 0.536 119 A N 1.545 124.352 122.820 -0.021 0.000 2.483 119 A HA 0.417 4.737 4.320 -0.000 0.000 0.238 119 A C 1.497 179.072 177.584 -0.014 0.000 1.070 119 A CA -0.369 51.660 52.037 -0.013 0.000 0.770 119 A CB 0.286 19.285 19.000 -0.002 0.000 1.008 119 A HN 0.374 nan 8.150 nan 0.000 0.497 120 K N 1.013 121.406 120.400 -0.012 0.000 2.442 120 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 120 K C 1.811 178.412 176.600 0.002 0.000 1.044 120 K CA 1.680 57.962 56.287 -0.008 0.000 0.948 120 K CB -0.152 32.344 32.500 -0.007 0.000 0.762 120 K HN 0.802 nan 8.250 nan 0.000 0.472 121 S N -0.720 114.983 115.700 0.004 0.000 2.496 121 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 121 S C 0.779 175.389 174.600 0.016 0.000 0.996 121 S CA 0.002 58.209 58.200 0.010 0.000 0.927 121 S CB -0.753 62.453 63.200 0.010 0.000 0.774 121 S HN 0.125 nan 8.310 nan 0.000 0.524 122 V N 0.363 120.286 119.914 0.016 0.000 2.740 122 V HA 0.345 4.465 4.120 -0.000 0.000 0.303 122 V C 1.024 177.139 176.094 0.035 0.000 1.054 122 V CA 0.325 62.641 62.300 0.026 0.000 1.106 122 V CB 0.685 32.525 31.823 0.029 0.000 0.957 122 V HN 0.273 nan 8.190 nan 0.000 0.486 123 T N 3.017 117.597 114.554 0.042 0.000 3.044 123 T HA 0.163 4.512 4.350 -0.000 0.000 0.255 123 T C 0.365 175.108 174.700 0.071 0.000 1.073 123 T CA 1.138 63.268 62.100 0.050 0.000 1.125 123 T CB -0.004 68.888 68.868 0.040 0.000 0.908 123 T HN 0.986 nan 8.240 nan 0.000 0.480 124 C N 0.933 120.281 119.300 0.080 0.000 2.880 124 C HA 0.731 5.191 4.460 -0.000 0.000 0.320 124 C C -1.029 174.030 174.990 0.115 0.000 1.176 124 C CA -0.364 58.719 59.018 0.108 0.000 1.390 124 C CB 1.239 29.050 27.740 0.117 0.000 1.846 124 C HN 0.238 nan 8.230 nan 0.000 0.478 125 T N 3.849 118.493 114.554 0.149 0.000 3.295 125 T HA 0.481 4.831 4.350 -0.000 0.000 0.331 125 T C -1.885 172.935 174.700 0.199 0.000 1.142 125 T CA -0.191 61.994 62.100 0.141 0.000 1.078 125 T CB 0.865 69.772 68.868 0.066 0.000 1.150 125 T HN 0.737 nan 8.240 nan 0.000 0.465 126 Y N 3.542 123.840 120.300 -0.004 0.000 2.361 126 Y HA 0.687 5.237 4.550 -0.000 0.000 0.332 126 Y C -0.022 175.855 175.900 -0.039 0.000 1.101 126 Y CA -0.610 57.414 58.100 -0.125 0.000 1.137 126 Y CB 1.625 39.822 38.460 -0.438 0.000 1.207 126 Y HN 0.518 nan 8.280 nan 0.000 0.463 127 S N 7.520 122.757 115.700 -0.772 0.000 2.498 127 S HA 0.409 4.879 4.470 -0.000 0.000 0.324 127 S C -2.230 171.833 174.600 -0.895 0.000 1.071 127 S CA -1.733 56.130 58.200 -0.563 0.000 1.113 127 S CB 1.174 64.261 63.200 -0.189 0.000 0.976 127 S HN 0.643 nan 8.310 nan 0.000 0.462 128 P HA 0.041 nan 4.420 nan 0.000 0.217 128 P C 1.393 178.602 177.300 -0.152 0.000 1.151 128 P CA 1.029 63.974 63.100 -0.258 0.000 0.828 128 P CB 0.102 31.799 31.700 -0.006 0.000 0.788 129 A N -0.652 122.089 122.820 -0.131 0.000 1.902 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 129 A C 1.855 179.400 177.584 -0.064 0.000 1.181 129 A CA 1.619 53.613 52.037 -0.072 0.000 0.623 129 A CB -1.513 17.451 19.000 -0.059 0.000 0.818 129 A HN 0.102 nan 8.150 nan 0.000 0.443 130 L N -0.035 121.130 121.223 -0.095 0.000 2.592 130 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 130 L C 0.961 177.790 176.870 -0.067 0.000 1.127 130 L CA 0.578 55.388 54.840 -0.051 0.000 0.884 130 L CB -1.356 40.708 42.059 0.010 0.000 1.065 130 L HN 0.679 nan 8.230 nan 0.000 0.457 131 N N 1.078 119.694 118.700 -0.139 0.000 2.707 131 N HA -0.268 4.471 4.740 -0.000 0.000 0.253 131 N C 0.075 175.597 175.510 0.021 0.000 0.998 131 N CA 0.446 53.483 53.050 -0.021 0.000 0.751 131 N CB -0.369 38.197 38.487 0.132 0.000 0.920 131 N HN 0.359 nan 8.380 nan 0.000 0.539 132 K N 1.213 121.496 120.400 -0.195 0.000 2.482 132 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 132 K C -0.789 175.732 176.600 -0.132 0.000 0.936 132 K CA -0.751 55.467 56.287 -0.116 0.000 0.791 132 K CB 1.366 33.777 32.500 -0.149 0.000 1.213 132 K HN 0.255 nan 8.250 nan 0.000 0.428 133 M N 4.112 123.671 119.600 -0.069 0.000 2.264 133 M HA 0.458 4.938 4.480 -0.000 0.000 0.352 133 M C -1.782 174.370 176.300 -0.247 0.000 1.173 133 M CA -0.089 55.200 55.300 -0.018 0.000 1.075 133 M CB 0.616 33.247 32.600 0.052 0.000 1.621 133 M HN 0.467 nan 8.290 nan 0.000 0.457 134 F N 5.280 125.207 119.950 -0.038 0.000 2.477 134 F HA 0.637 5.164 4.527 0.000 0.000 0.335 134 F C -0.190 175.593 175.800 -0.028 0.000 1.130 134 F CA -0.539 57.435 58.000 -0.043 0.000 0.948 134 F CB 1.380 40.356 39.000 -0.040 0.000 1.154 134 F HN 0.900 nan 8.300 nan 0.000 0.439 135 C N 0.781 120.127 119.300 0.077 0.000 3.236 135 C HA 0.732 5.192 4.460 -0.000 0.000 0.312 135 C C -0.974 174.050 174.990 0.056 0.000 1.374 135 C CA -1.087 57.969 59.018 0.064 0.000 1.455 135 C CB 1.558 29.319 27.740 0.034 0.000 1.834 135 C HN 0.793 nan 8.230 nan 0.000 0.460 136 Q N 0.905 120.748 119.800 0.071 0.000 2.230 136 Q HA 0.503 4.843 4.340 -0.000 0.000 0.253 136 Q C -0.435 175.611 176.000 0.076 0.000 0.919 136 Q CA -0.726 55.116 55.803 0.066 0.000 0.908 136 Q CB 1.681 30.456 28.738 0.061 0.000 1.245 136 Q HN 0.716 nan 8.270 nan 0.000 0.437 137 L N 2.536 123.796 121.223 0.062 0.000 2.667 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.278 137 L C 0.546 177.457 176.870 0.068 0.000 1.217 137 L CA 1.781 56.657 54.840 0.059 0.000 0.935 137 L CB -0.602 41.469 42.059 0.020 0.000 1.193 137 L HN 0.904 nan 8.230 nan 0.000 0.493 138 A N 2.387 125.264 122.820 0.094 0.000 3.153 138 A HA -0.211 4.109 4.320 -0.000 0.000 0.265 138 A C 0.915 178.554 177.584 0.091 0.000 1.212 138 A CA 1.532 53.622 52.037 0.089 0.000 1.018 138 A CB -2.056 16.976 19.000 0.054 0.000 1.130 138 A HN 0.711 nan 8.150 nan 0.000 0.873 139 K N 0.338 120.800 120.400 0.102 0.000 2.098 139 K HA 0.516 4.836 4.320 -0.000 0.000 0.244 139 K C 0.464 177.120 176.600 0.093 0.000 1.014 139 K CA -0.026 56.308 56.287 0.078 0.000 0.917 139 K CB 0.155 32.695 32.500 0.067 0.000 1.072 139 K HN 0.321 nan 8.250 nan 0.000 0.477 140 T N 0.815 115.387 114.554 0.030 0.000 2.916 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.303 140 T C -0.067 174.677 174.700 0.073 0.000 1.025 140 T CA 0.048 62.139 62.100 -0.015 0.000 1.142 140 T CB -0.020 68.708 68.868 -0.234 0.000 0.947 140 T HN 0.412 nan 8.240 nan 0.000 0.544 141 C N 6.507 125.914 119.300 0.179 0.000 2.521 141 C HA 0.373 4.833 4.460 -0.000 0.000 0.291 141 C C -2.431 172.741 174.990 0.304 0.000 1.074 141 C CA -1.638 57.550 59.018 0.283 0.000 1.495 141 C CB 0.117 28.145 27.740 0.480 0.000 1.862 141 C HN 0.645 nan 8.230 nan 0.000 0.418 142 P HA 0.265 nan 4.420 nan 0.000 0.276 142 P C -0.655 176.747 177.300 0.169 0.000 1.235 142 P CA 0.225 63.474 63.100 0.248 0.000 0.772 142 P CB 0.767 32.579 31.700 0.187 0.000 0.871 143 V N 4.994 124.978 119.914 0.117 0.000 2.487 143 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 143 V C 0.000 176.021 176.094 -0.122 0.000 1.028 143 V CA -0.529 61.750 62.300 -0.034 0.000 0.860 143 V CB 1.568 33.556 31.823 0.276 0.000 0.991 143 V HN 0.458 nan 8.190 nan 0.000 0.427 144 Q N 4.048 123.689 119.800 -0.264 0.000 2.235 144 Q HA 0.664 5.004 4.340 -0.000 0.000 0.256 144 Q C -1.481 174.455 176.000 -0.106 0.000 0.951 144 Q CA -0.944 54.756 55.803 -0.172 0.000 0.890 144 Q CB 2.271 30.947 28.738 -0.102 0.000 1.279 144 Q HN 0.394 nan 8.270 nan 0.000 0.444 145 L N 2.053 123.221 121.223 -0.092 0.000 2.287 145 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 145 L C -1.256 175.594 176.870 -0.034 0.000 1.022 145 L CA -0.303 54.584 54.840 0.078 0.000 0.814 145 L CB 0.398 42.622 42.059 0.275 0.000 1.217 145 L HN 0.596 nan 8.230 nan 0.000 0.420 146 W N 3.795 125.078 121.300 -0.028 0.000 2.529 146 W HA 0.770 5.429 4.660 -0.000 0.000 0.321 146 W C -0.393 176.168 176.519 0.070 0.000 1.047 146 W CA -0.529 56.815 57.345 -0.002 0.000 1.216 146 W CB 1.904 31.324 29.460 -0.066 0.000 1.357 146 W HN 0.144 nan 8.180 nan 0.000 0.489 147 V N 3.079 123.170 119.914 0.294 0.000 3.049 147 V HA 0.201 4.321 4.120 -0.000 0.000 0.309 147 V C -0.186 176.027 176.094 0.198 0.000 1.148 147 V CA -0.521 61.922 62.300 0.238 0.000 0.990 147 V CB 2.577 34.507 31.823 0.179 0.000 1.039 147 V HN 0.549 nan 8.190 nan 0.000 0.430 148 D N 0.860 121.363 120.400 0.172 0.000 2.262 148 D HA 0.091 4.731 4.640 -0.000 0.000 0.212 148 D C 0.602 176.976 176.300 0.124 0.000 0.964 148 D CA 0.925 55.007 54.000 0.136 0.000 0.875 148 D CB 0.503 41.363 40.800 0.100 0.000 0.996 148 D HN 0.606 nan 8.370 nan 0.000 0.497 149 S N -0.503 115.292 115.700 0.159 0.000 2.542 149 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 149 S C -0.260 174.430 174.600 0.150 0.000 1.089 149 S CA -0.857 57.439 58.200 0.159 0.000 0.961 149 S CB 2.103 65.412 63.200 0.181 0.000 1.062 149 S HN -0.176 nan 8.310 nan 0.000 0.483 150 T N 4.268 118.867 114.554 0.075 0.000 2.799 150 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 150 T C -2.280 172.303 174.700 -0.196 0.000 0.947 150 T CA -0.390 61.699 62.100 -0.019 0.000 1.141 150 T CB -0.178 68.711 68.868 0.034 0.000 0.891 150 T HN 0.413 nan 8.240 nan 0.000 0.533 151 P HA 0.146 nan 4.420 nan 0.000 0.267 151 P C -2.160 174.869 177.300 -0.451 0.000 1.200 151 P CA -1.096 61.401 63.100 -1.005 0.000 0.772 151 P CB -0.157 30.817 31.700 -1.210 0.000 0.855 152 P HA 0.131 nan 4.420 nan 0.000 0.272 152 P C -2.446 174.794 177.300 -0.099 0.000 1.223 152 P CA -1.400 61.624 63.100 -0.128 0.000 0.784 152 P CB -0.678 30.988 31.700 -0.057 0.000 0.923 153 P HA -0.049 nan 4.420 nan 0.000 0.265 153 P C 0.937 178.222 177.300 -0.025 0.000 1.187 153 P CA 1.091 64.180 63.100 -0.018 0.000 0.766 153 P CB -0.111 31.583 31.700 -0.011 0.000 0.820 154 G N 1.199 109.990 108.800 -0.014 0.000 2.175 154 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 154 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 154 G C 0.305 175.187 174.900 -0.030 0.000 0.982 154 G CA 0.143 45.231 45.100 -0.019 0.000 0.641 154 G HN 0.671 nan 8.290 nan 0.000 0.527 155 T N 0.963 115.490 114.554 -0.045 0.000 2.926 155 T HA 0.562 4.912 4.350 -0.000 0.000 0.307 155 T C 0.639 175.329 174.700 -0.016 0.000 1.059 155 T CA 0.356 62.403 62.100 -0.088 0.000 1.122 155 T CB 1.095 69.821 68.868 -0.238 0.000 0.972 155 T HN 0.490 nan 8.240 nan 0.000 0.545 156 R N 0.690 121.165 120.500 -0.042 0.000 2.854 156 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 156 R C -1.474 174.808 176.300 -0.030 0.000 0.994 156 R CA -0.811 55.279 56.100 -0.016 0.000 0.945 156 R CB 1.960 32.245 30.300 -0.025 0.000 1.194 156 R HN 0.383 nan 8.270 nan 0.000 0.476 157 V N 1.945 121.859 119.914 0.001 0.000 2.483 157 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 157 V C -0.492 175.629 176.094 0.045 0.000 1.027 157 V CA -0.834 61.477 62.300 0.018 0.000 0.855 157 V CB 1.450 33.321 31.823 0.081 0.000 0.995 157 V HN 0.672 nan 8.190 nan 0.000 0.424 158 R N 3.637 124.163 120.500 0.044 0.000 2.664 158 R HA 0.899 5.239 4.340 -0.000 0.000 0.286 158 R C -0.769 175.574 176.300 0.072 0.000 0.967 158 R CA -0.337 55.791 56.100 0.048 0.000 0.933 158 R CB 2.021 32.329 30.300 0.013 0.000 1.146 158 R HN 0.820 nan 8.270 nan 0.000 0.468 159 A N 4.586 127.428 122.820 0.037 0.000 2.386 159 A HA 0.664 4.984 4.320 -0.000 0.000 0.311 159 A C -1.169 176.359 177.584 -0.092 0.000 1.068 159 A CA -0.868 51.137 52.037 -0.053 0.000 0.743 159 A CB 1.779 20.653 19.000 -0.211 0.000 1.258 159 A HN 0.814 nan 8.150 nan 0.000 0.429 160 M N 2.143 121.670 119.600 -0.122 0.000 2.421 160 M HA 0.660 5.140 4.480 -0.000 0.000 0.287 160 M C -1.178 175.027 176.300 -0.159 0.000 1.183 160 M CA -0.475 54.751 55.300 -0.123 0.000 0.916 160 M CB 2.003 34.553 32.600 -0.084 0.000 1.701 160 M HN 1.014 nan 8.290 nan 0.000 0.470 161 A N 4.957 127.675 122.820 -0.171 0.000 2.312 161 A HA 0.878 5.198 4.320 -0.000 0.000 0.326 161 A C -0.889 176.556 177.584 -0.232 0.000 1.172 161 A CA -0.710 51.211 52.037 -0.194 0.000 0.821 161 A CB 0.539 19.434 19.000 -0.175 0.000 1.166 161 A HN 0.905 nan 8.150 nan 0.000 0.493 162 I N -1.953 118.475 120.570 -0.237 0.000 2.865 162 I HA 0.615 4.785 4.170 -0.000 0.000 0.302 162 I C -1.331 174.635 176.117 -0.252 0.000 1.140 162 I CA -1.118 60.043 61.300 -0.230 0.000 1.021 162 I CB 1.524 39.457 38.000 -0.111 0.000 1.233 162 I HN 0.518 nan 8.210 nan 0.000 0.427 163 Y N 2.606 122.899 120.300 -0.011 0.000 2.411 163 Y HA 0.186 4.736 4.550 -0.000 0.000 0.333 163 Y C 1.495 177.405 175.900 0.017 0.000 1.186 163 Y CA -0.037 58.072 58.100 0.014 0.000 1.381 163 Y CB 0.965 39.462 38.460 0.063 0.000 1.273 163 Y HN 0.658 nan 8.280 nan 0.000 0.546 164 K N 1.568 122.073 120.400 0.175 0.000 2.062 164 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 164 K C -0.165 176.493 176.600 0.097 0.000 1.051 164 K CA 0.783 57.127 56.287 0.095 0.000 0.941 164 K CB 0.132 32.670 32.500 0.063 0.000 0.719 164 K HN 0.752 nan 8.250 nan 0.000 0.440 165 Q N 0.754 120.633 119.800 0.131 0.000 2.332 165 Q HA -0.002 4.338 4.340 -0.000 0.000 0.263 165 Q C 1.078 177.092 176.000 0.023 0.000 0.979 165 Q CA 0.026 55.864 55.803 0.059 0.000 0.885 165 Q CB 1.539 30.303 28.738 0.043 0.000 1.218 165 Q HN 0.301 nan 8.270 nan 0.000 0.405 166 S N 1.794 117.483 115.700 -0.019 0.000 2.400 166 S HA -0.268 4.202 4.470 -0.000 0.000 0.232 166 S C 1.547 176.105 174.600 -0.070 0.000 1.025 166 S CA 1.441 59.624 58.200 -0.027 0.000 0.993 166 S CB -0.186 62.996 63.200 -0.030 0.000 0.808 166 S HN 0.791 nan 8.310 nan 0.000 0.478 167 Q N 0.864 120.559 119.800 -0.174 0.000 2.369 167 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 167 Q C 0.900 176.710 176.000 -0.316 0.000 0.963 167 Q CA 1.545 57.183 55.803 -0.275 0.000 0.894 167 Q CB -0.608 27.886 28.738 -0.406 0.000 0.965 167 Q HN 0.877 nan 8.270 nan 0.000 0.475 168 H N -0.966 118.092 119.070 -0.020 0.000 3.046 168 H HA 0.310 4.866 4.556 -0.000 0.000 0.262 168 H C 1.635 177.017 175.328 0.091 0.000 1.044 168 H CA -0.207 55.816 56.048 -0.042 0.000 1.209 168 H CB 0.454 30.096 29.762 -0.200 0.000 1.507 168 H HN 0.036 nan 8.280 nan 0.000 0.507 169 M N 0.909 120.619 119.600 0.183 0.000 2.331 169 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 169 M C 1.866 178.240 176.300 0.122 0.000 1.072 169 M CA 1.915 57.308 55.300 0.154 0.000 1.065 169 M CB -0.040 32.604 32.600 0.074 0.000 1.392 169 M HN 0.392 nan 8.290 nan 0.000 0.427 170 T N -3.438 111.179 114.554 0.106 0.000 3.081 170 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 170 T C 0.559 175.317 174.700 0.097 0.000 1.113 170 T CA -0.105 62.038 62.100 0.072 0.000 1.082 170 T CB -0.114 68.778 68.868 0.040 0.000 0.939 170 T HN 0.385 nan 8.240 nan 0.000 0.506 171 E N 1.940 122.242 120.200 0.170 0.000 2.180 171 E HA 0.339 4.689 4.350 -0.000 0.000 0.283 171 E C -0.625 176.108 176.600 0.221 0.000 1.061 171 E CA -0.519 55.995 56.400 0.190 0.000 0.861 171 E CB 0.933 30.737 29.700 0.172 0.000 1.056 171 E HN 0.123 nan 8.360 nan 0.000 0.407 172 V N 4.864 124.833 119.914 0.093 0.000 2.617 172 V HA -0.070 4.050 4.120 -0.000 0.000 0.304 172 V C 0.324 176.389 176.094 -0.049 0.000 1.040 172 V CA -0.007 62.272 62.300 -0.035 0.000 1.149 172 V CB 1.065 32.832 31.823 -0.094 0.000 0.914 172 V HN 0.470 nan 8.190 nan 0.000 0.487 173 V N 7.908 127.684 119.914 -0.230 0.000 2.455 173 V HA 0.420 4.540 4.120 -0.000 0.000 0.273 173 V C 0.506 176.499 176.094 -0.169 0.000 1.045 173 V CA -0.037 62.084 62.300 -0.300 0.000 0.976 173 V CB 0.358 31.869 31.823 -0.520 0.000 0.993 173 V HN 1.053 nan 8.190 nan 0.000 0.475 174 R N 4.095 124.589 120.500 -0.010 0.000 2.795 174 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 174 R C -0.886 175.496 176.300 0.137 0.000 1.041 174 R CA -1.223 54.942 56.100 0.108 0.000 0.927 174 R CB 1.789 32.195 30.300 0.177 0.000 1.235 174 R HN 0.417 nan 8.270 nan 0.000 0.463 175 R N 0.327 120.928 120.500 0.168 0.000 2.641 175 R HA 0.196 4.536 4.340 -0.000 0.000 0.269 175 R C 0.453 176.855 176.300 0.169 0.000 1.074 175 R CA -0.196 56.005 56.100 0.168 0.000 1.133 175 R CB 0.375 30.780 30.300 0.176 0.000 1.029 175 R HN 0.781 nan 8.270 nan 0.000 0.488 176 C N 1.326 120.744 119.300 0.196 0.000 2.700 176 C HA 0.189 4.649 4.460 -0.000 0.000 0.397 176 C C -1.103 173.965 174.990 0.131 0.000 1.301 176 C CA -1.567 57.547 59.018 0.160 0.000 2.219 176 C CB 0.485 28.330 27.740 0.175 0.000 2.699 176 C HN 0.626 nan 8.230 nan 0.000 0.669 177 P HA -0.177 nan 4.420 nan 0.000 0.217 177 P C 1.226 178.507 177.300 -0.032 0.000 1.158 177 P CA 2.160 65.273 63.100 0.021 0.000 0.887 177 P CB -0.185 31.517 31.700 0.004 0.000 0.792 178 H N -2.734 116.307 119.070 -0.049 0.000 2.326 178 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 178 H C 2.102 177.351 175.328 -0.132 0.000 1.081 178 H CA 1.739 57.717 56.048 -0.116 0.000 1.334 178 H CB -0.782 28.862 29.762 -0.196 0.000 1.385 178 H HN 0.329 nan 8.280 nan 0.000 0.504 179 H N -0.424 118.739 119.070 0.155 0.000 2.353 179 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 179 H C 2.257 177.623 175.328 0.064 0.000 1.090 179 H CA 1.353 57.461 56.048 0.100 0.000 1.327 179 H CB 0.189 30.008 29.762 0.094 0.000 1.383 179 H HN 0.469 nan 8.280 nan 0.000 0.508 180 E N 1.289 121.584 120.200 0.159 0.000 2.160 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 180 E C 1.590 178.216 176.600 0.043 0.000 0.991 180 E CA 1.437 57.893 56.400 0.093 0.000 0.810 180 E CB 0.118 29.861 29.700 0.072 0.000 0.742 180 E HN 0.607 nan 8.360 nan 0.000 0.466 181 R N 0.203 120.713 120.500 0.017 0.000 2.397 181 R HA 0.203 4.543 4.340 -0.000 0.000 0.241 181 R C 0.853 177.155 176.300 0.003 0.000 0.914 181 R CA 0.185 56.278 56.100 -0.012 0.000 1.071 181 R CB -0.538 29.728 30.300 -0.057 0.000 1.116 181 R HN 0.133 nan 8.270 nan 0.000 0.524 182 C N 1.009 120.332 119.300 0.039 0.000 2.563 182 C HA 0.497 4.957 4.460 -0.000 0.000 0.358 182 C C 1.239 176.256 174.990 0.045 0.000 1.336 182 C CA -0.832 58.217 59.018 0.052 0.000 2.454 182 C CB 1.234 29.027 27.740 0.089 0.000 2.448 182 C HN 0.439 nan 8.230 nan 0.000 0.670 183 S N 0.280 116.003 115.700 0.038 0.000 3.965 183 S HA 0.272 4.742 4.470 -0.000 0.000 0.195 183 S C -0.010 174.608 174.600 0.029 0.000 1.449 183 S CA -0.079 58.136 58.200 0.025 0.000 0.965 183 S CB -0.621 62.588 63.200 0.016 0.000 1.459 183 S HN 0.921 nan 8.310 nan 0.000 0.476 184 D N -0.386 120.035 120.400 0.034 0.000 2.501 184 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 184 D C 0.349 176.653 176.300 0.007 0.000 1.202 184 D CA -0.410 53.609 54.000 0.031 0.000 0.829 184 D CB -0.056 40.778 40.800 0.057 0.000 1.023 184 D HN 0.368 nan 8.370 nan 0.000 0.499 185 S N 0.727 116.420 115.700 -0.012 0.000 2.566 185 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 185 S C 0.791 175.371 174.600 -0.033 0.000 1.343 185 S CA 0.125 58.300 58.200 -0.041 0.000 1.036 185 S CB 0.666 63.833 63.200 -0.056 0.000 0.866 185 S HN 0.338 nan 8.310 nan 0.000 0.526 186 D N 1.398 121.768 120.400 -0.050 0.000 2.398 186 D HA 0.192 4.832 4.640 -0.000 0.000 0.210 186 D C 1.159 177.436 176.300 -0.038 0.000 1.094 186 D CA 0.585 54.568 54.000 -0.029 0.000 0.839 186 D CB -0.534 40.258 40.800 -0.014 0.000 0.963 186 D HN 0.928 nan 8.370 nan 0.000 0.506 187 G N 0.602 109.365 108.800 -0.062 0.000 2.159 187 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 187 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 187 G C 0.681 175.537 174.900 -0.073 0.000 0.977 187 G CA 0.610 45.674 45.100 -0.060 0.000 0.652 187 G HN 0.435 nan 8.290 nan 0.000 0.531 188 L N -1.241 119.914 121.223 -0.113 0.000 2.815 188 L HA 0.541 4.881 4.340 -0.000 0.000 0.241 188 L C 1.552 178.187 176.870 -0.393 0.000 1.047 188 L CA 0.483 55.254 54.840 -0.115 0.000 0.939 188 L CB -0.025 42.050 42.059 0.027 0.000 1.490 188 L HN 0.375 nan 8.230 nan 0.000 0.510 189 A N 1.422 123.912 122.820 -0.551 0.000 2.363 189 A HA 0.564 4.884 4.320 -0.000 0.000 0.270 189 A C -2.386 174.804 177.584 -0.657 0.000 1.121 189 A CA -1.053 50.381 52.037 -1.005 0.000 0.800 189 A CB -0.247 18.347 19.000 -0.676 0.000 1.052 189 A HN -0.096 nan 8.150 nan 0.000 0.493 190 P HA 0.137 nan 4.420 nan 0.000 0.271 190 P C -1.801 175.314 177.300 -0.308 0.000 1.216 190 P CA -1.102 61.691 63.100 -0.512 0.000 0.776 190 P CB 0.446 31.686 31.700 -0.767 0.000 0.881 191 P HA -0.169 nan 4.420 nan 0.000 0.225 191 P C 0.464 177.760 177.300 -0.006 0.000 1.148 191 P CA 1.500 64.555 63.100 -0.074 0.000 0.779 191 P CB 0.207 31.877 31.700 -0.051 0.000 0.780 192 Q N -1.823 117.977 119.800 -0.001 0.000 2.408 192 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 192 Q C 0.895 176.993 176.000 0.164 0.000 0.919 192 Q CA 0.253 56.107 55.803 0.086 0.000 0.932 192 Q CB -0.950 27.842 28.738 0.090 0.000 1.058 192 Q HN 0.501 nan 8.270 nan 0.000 0.517 193 H N 0.655 119.671 119.070 -0.089 0.000 2.929 193 H HA 0.007 4.563 4.556 -0.000 0.000 0.317 193 H C 0.631 175.996 175.328 0.062 0.000 1.031 193 H CA -0.350 55.705 56.048 0.011 0.000 1.466 193 H CB 1.242 30.996 29.762 -0.013 0.000 1.482 193 H HN 0.116 nan 8.280 nan 0.000 0.561 194 L N 5.255 126.564 121.223 0.142 0.000 2.072 194 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 194 L C 0.444 177.313 176.870 -0.002 0.000 1.079 194 L CA 1.483 56.364 54.840 0.068 0.000 0.752 194 L CB 0.234 42.317 42.059 0.040 0.000 0.906 194 L HN 0.467 nan 8.230 nan 0.000 0.436 195 I N 0.186 120.733 120.570 -0.039 0.000 2.359 195 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 195 I C -0.067 176.129 176.117 0.131 0.000 0.987 195 I CA -0.484 60.721 61.300 -0.157 0.000 1.225 195 I CB 1.394 39.191 38.000 -0.338 0.000 1.366 195 I HN 0.033 nan 8.210 nan 0.000 0.466 196 R N 3.541 124.127 120.500 0.143 0.000 2.854 196 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 196 R C -1.474 174.987 176.300 0.268 0.000 0.994 196 R CA -0.686 55.596 56.100 0.303 0.000 0.945 196 R CB 2.548 32.969 30.300 0.202 0.000 1.194 196 R HN 0.357 nan 8.270 nan 0.000 0.476 197 V N 2.346 122.395 119.914 0.225 0.000 2.417 197 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 197 V C -0.281 175.857 176.094 0.072 0.000 1.024 197 V CA -0.559 61.776 62.300 0.059 0.000 0.861 197 V CB 1.446 33.226 31.823 -0.071 0.000 0.985 197 V HN 0.794 nan 8.190 nan 0.000 0.436 198 E N 3.950 124.184 120.200 0.057 0.000 2.248 198 E HA 0.567 4.917 4.350 -0.000 0.000 0.272 198 E C 0.770 177.399 176.600 0.048 0.000 1.008 198 E CA 0.063 56.506 56.400 0.072 0.000 0.856 198 E CB 1.570 31.324 29.700 0.090 0.000 1.120 198 E HN 0.990 nan 8.360 nan 0.000 0.397 199 G N 2.496 111.321 108.800 0.042 0.000 2.249 199 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 199 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 199 G C -0.360 174.525 174.900 -0.025 0.000 1.036 199 G CA 0.523 45.634 45.100 0.018 0.000 0.824 199 G HN 0.623 nan 8.290 nan 0.000 0.504 200 N N -0.542 118.145 118.700 -0.022 0.000 2.571 200 N HA 0.312 5.052 4.740 -0.000 0.000 0.286 200 N C 0.915 176.415 175.510 -0.017 0.000 1.138 200 N CA -0.734 52.291 53.050 -0.043 0.000 0.859 200 N CB 1.082 39.522 38.487 -0.079 0.000 1.414 200 N HN -0.003 nan 8.380 nan 0.000 0.529 201 L N 2.158 123.371 121.223 -0.017 0.000 2.622 201 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 201 L C 1.355 178.221 176.870 -0.005 0.000 1.156 201 L CA 0.644 55.482 54.840 -0.004 0.000 0.866 201 L CB 0.137 42.191 42.059 -0.009 0.000 0.980 201 L HN 0.356 nan 8.230 nan 0.000 0.448 202 R N -1.048 119.439 120.500 -0.021 0.000 2.468 202 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 202 R C 0.231 176.511 176.300 -0.033 0.000 0.963 202 R CA -0.219 55.866 56.100 -0.026 0.000 1.083 202 R CB 0.812 31.087 30.300 -0.040 0.000 1.200 202 R HN 0.041 nan 8.270 nan 0.000 0.541 203 V N 1.578 121.475 119.914 -0.028 0.000 2.963 203 V HA 0.053 4.173 4.120 -0.000 0.000 0.306 203 V C -0.112 175.944 176.094 -0.064 0.000 1.077 203 V CA 0.260 62.516 62.300 -0.073 0.000 1.124 203 V CB 1.343 33.138 31.823 -0.047 0.000 0.987 203 V HN 0.279 nan 8.190 nan 0.000 0.487 204 E N 4.234 124.325 120.200 -0.182 0.000 2.292 204 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 204 E C -2.068 174.376 176.600 -0.260 0.000 0.881 204 E CA -0.683 55.661 56.400 -0.094 0.000 0.754 204 E CB 1.787 31.462 29.700 -0.042 0.000 1.201 204 E HN 0.700 nan 8.360 nan 0.000 0.425 205 Y N 2.148 122.454 120.300 0.008 0.000 2.420 205 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 205 Y C -0.330 175.614 175.900 0.072 0.000 1.094 205 Y CA -0.810 57.310 58.100 0.034 0.000 1.126 205 Y CB 1.712 40.090 38.460 -0.137 0.000 1.217 205 Y HN 0.457 nan 8.280 nan 0.000 0.462 206 L N 2.401 123.818 121.223 0.325 0.000 2.436 206 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 206 L C -1.732 175.338 176.870 0.334 0.000 0.974 206 L CA -0.431 54.556 54.840 0.246 0.000 0.826 206 L CB 1.743 43.892 42.059 0.149 0.000 1.291 206 L HN 0.529 nan 8.230 nan 0.000 0.406 207 D N 2.780 123.338 120.400 0.263 0.000 2.414 207 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 207 D C -1.099 175.344 176.300 0.238 0.000 1.070 207 D CA -0.053 54.128 54.000 0.301 0.000 0.839 207 D CB 1.450 42.381 40.800 0.219 0.000 1.079 207 D HN 0.480 nan 8.370 nan 0.000 0.521 208 D N 1.021 121.566 120.400 0.241 0.000 2.401 208 D HA 0.016 4.656 4.640 -0.000 0.000 0.254 208 D C 1.276 177.732 176.300 0.261 0.000 1.192 208 D CA -0.042 54.067 54.000 0.181 0.000 0.885 208 D CB 0.805 41.666 40.800 0.102 0.000 1.147 208 D HN 0.002 nan 8.370 nan 0.000 0.478 209 R N 2.600 123.218 120.500 0.197 0.000 2.152 209 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 209 R C 0.904 177.384 176.300 0.299 0.000 1.117 209 R CA 1.344 57.587 56.100 0.239 0.000 0.981 209 R CB -0.008 30.377 30.300 0.140 0.000 0.870 209 R HN 0.517 nan 8.270 nan 0.000 0.451 210 N N -2.130 116.625 118.700 0.092 0.000 2.545 210 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 210 N C 1.331 176.502 175.510 -0.565 0.000 1.043 210 N CA 1.496 54.471 53.050 -0.126 0.000 0.879 210 N CB 0.062 38.503 38.487 -0.077 0.000 1.210 210 N HN 0.327 nan 8.380 nan 0.000 0.437 211 T N -1.927 112.394 114.554 -0.389 0.000 3.051 211 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 211 T C 0.329 174.751 174.700 -0.463 0.000 1.085 211 T CA 0.057 61.881 62.100 -0.459 0.000 1.109 211 T CB -0.179 68.574 68.868 -0.191 0.000 0.921 211 T HN 0.066 nan 8.240 nan 0.000 0.488 212 F N 0.722 120.686 119.950 0.024 0.000 2.926 212 F HA -0.154 4.373 4.527 0.000 0.000 0.288 212 F C 0.273 176.059 175.800 -0.023 0.000 0.756 212 F CA -0.428 57.596 58.000 0.039 0.000 1.292 212 F CB -2.713 36.306 39.000 0.031 0.000 1.482 212 F HN 0.334 nan 8.300 nan 0.000 0.400 213 R N 0.204 120.750 120.500 0.076 0.000 2.368 213 R HA 0.506 4.846 4.340 -0.000 0.000 0.302 213 R C 0.159 176.482 176.300 0.037 0.000 1.002 213 R CA -0.645 55.410 56.100 -0.076 0.000 0.929 213 R CB 0.981 31.230 30.300 -0.086 0.000 1.073 213 R HN 0.380 nan 8.270 nan 0.000 0.464 214 H N 0.199 119.195 119.070 -0.124 0.000 2.511 214 H HA 0.315 4.871 4.556 -0.000 0.000 0.346 214 H C 0.227 175.418 175.328 -0.229 0.000 1.128 214 H CA -0.508 55.350 56.048 -0.317 0.000 1.342 214 H CB 1.416 30.661 29.762 -0.861 0.000 1.470 214 H HN 0.684 nan 8.280 nan 0.000 0.546 215 S N 0.932 116.654 115.700 0.038 0.000 2.588 215 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 215 S C -1.457 173.207 174.600 0.106 0.000 1.157 215 S CA -0.982 57.244 58.200 0.044 0.000 0.824 215 S CB 1.356 64.569 63.200 0.022 0.000 1.126 215 S HN 0.351 nan 8.310 nan 0.000 0.464 216 V N 0.950 120.858 119.914 -0.009 0.000 2.656 216 V HA 0.843 4.963 4.120 -0.000 0.000 0.307 216 V C -0.608 175.415 176.094 -0.119 0.000 1.051 216 V CA -0.696 61.479 62.300 -0.209 0.000 0.893 216 V CB 1.346 33.036 31.823 -0.221 0.000 0.999 216 V HN 1.051 nan 8.190 nan 0.000 0.426 217 V N 2.736 122.547 119.914 -0.172 0.000 2.876 217 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 217 V C -0.419 175.614 176.094 -0.103 0.000 1.085 217 V CA -0.881 61.369 62.300 -0.083 0.000 0.945 217 V CB 1.795 33.586 31.823 -0.053 0.000 1.017 217 V HN 0.972 nan 8.190 nan 0.000 0.428 218 V N -0.208 119.669 119.914 -0.062 0.000 3.049 218 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 218 V C -2.915 173.151 176.094 -0.046 0.000 1.148 218 V CA -2.333 59.925 62.300 -0.071 0.000 0.990 218 V CB 2.262 34.026 31.823 -0.097 0.000 1.039 218 V HN 0.733 nan 8.190 nan 0.000 0.430 219 P HA 0.124 nan 4.420 nan 0.000 0.269 219 P C -1.229 176.052 177.300 -0.033 0.000 1.209 219 P CA 0.240 63.321 63.100 -0.031 0.000 0.776 219 P CB 0.365 32.038 31.700 -0.045 0.000 0.876 220 Y N 1.988 122.227 120.300 -0.102 0.000 2.359 220 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 220 Y C -0.074 175.760 175.900 -0.111 0.000 1.058 220 Y CA 0.063 58.095 58.100 -0.114 0.000 1.244 220 Y CB 0.698 39.074 38.460 -0.139 0.000 1.187 220 Y HN 0.323 nan 8.280 nan 0.000 0.510 221 E N 8.670 128.343 120.200 -0.878 0.000 2.191 221 E HA 0.330 4.679 4.350 -0.000 0.000 0.263 221 E C -2.550 173.483 176.600 -0.946 0.000 0.881 221 E CA -2.285 53.727 56.400 -0.647 0.000 0.757 221 E CB 1.307 30.780 29.700 -0.378 0.000 1.147 221 E HN 0.463 nan 8.360 nan 0.000 0.414 222 P HA 0.085 nan 4.420 nan 0.000 0.271 222 P C -2.398 174.743 177.300 -0.264 0.000 1.233 222 P CA -1.202 61.721 63.100 -0.296 0.000 0.789 222 P CB -0.217 31.461 31.700 -0.036 0.000 0.951 223 P HA -0.018 nan 4.420 nan 0.000 0.266 223 P C 0.349 177.557 177.300 -0.152 0.000 1.193 223 P CA 0.434 63.418 63.100 -0.194 0.000 0.770 223 P CB 0.196 31.788 31.700 -0.180 0.000 0.836 224 E N 2.395 122.504 120.200 -0.153 0.000 2.425 224 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 224 E C 0.876 177.424 176.600 -0.086 0.000 1.151 224 E CA -0.239 56.091 56.400 -0.116 0.000 0.958 224 E CB 0.540 30.172 29.700 -0.112 0.000 0.968 224 E HN 0.144 nan 8.360 nan 0.000 0.451 225 V N 2.682 122.555 119.914 -0.067 0.000 2.251 225 V HA -0.279 3.841 4.120 -0.000 0.000 0.259 225 V C 1.487 177.556 176.094 -0.042 0.000 1.078 225 V CA 2.426 64.697 62.300 -0.048 0.000 1.072 225 V CB -1.007 30.792 31.823 -0.039 0.000 0.681 225 V HN 0.762 nan 8.190 nan 0.000 0.454 226 G N -0.682 108.092 108.800 -0.043 0.000 4.487 226 G HA2 0.552 4.512 3.960 -0.000 0.000 0.339 226 G HA3 0.552 4.512 3.960 -0.000 0.000 0.339 226 G C -0.582 174.291 174.900 -0.045 0.000 1.482 226 G CA 0.524 45.604 45.100 -0.033 0.000 1.069 226 G HN 0.420 nan 8.290 nan 0.000 0.515 227 S N 0.072 115.731 115.700 -0.067 0.000 2.570 227 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 227 S C -0.866 173.649 174.600 -0.141 0.000 1.149 227 S CA -0.506 57.632 58.200 -0.104 0.000 0.837 227 S CB 1.965 65.081 63.200 -0.140 0.000 1.124 227 S HN 0.157 nan 8.310 nan 0.000 0.465 228 D N 0.406 120.670 120.400 -0.228 0.000 2.433 228 D HA 0.320 4.960 4.640 -0.000 0.000 0.211 228 D C 0.023 175.830 176.300 -0.822 0.000 1.114 228 D CA 0.359 54.160 54.000 -0.332 0.000 0.837 228 D CB 0.391 41.137 40.800 -0.090 0.000 0.984 228 D HN 0.670 nan 8.370 nan 0.000 0.505 229 C N -2.376 116.445 119.300 -0.798 0.000 3.332 229 C HA 0.829 5.289 4.460 -0.000 0.000 0.329 229 C C -0.340 174.346 174.990 -0.507 0.000 1.434 229 C CA -0.990 57.467 59.018 -0.935 0.000 1.314 229 C CB 1.280 28.007 27.740 -1.690 0.000 1.664 229 C HN 0.095 nan 8.230 nan 0.000 0.457 230 T N 0.464 114.777 114.554 -0.402 0.000 2.792 230 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 230 T C -0.421 174.119 174.700 -0.267 0.000 0.990 230 T CA 0.162 62.071 62.100 -0.317 0.000 0.960 230 T CB 1.047 69.694 68.868 -0.368 0.000 0.939 230 T HN 0.936 nan 8.240 nan 0.000 0.439 231 T N 5.687 120.084 114.554 -0.262 0.000 2.829 231 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 231 T C -0.172 174.343 174.700 -0.308 0.000 0.990 231 T CA -0.534 61.423 62.100 -0.238 0.000 1.028 231 T CB 0.522 69.267 68.868 -0.204 0.000 0.951 231 T HN 0.612 nan 8.240 nan 0.000 0.460 232 I N 2.999 123.409 120.570 -0.267 0.000 2.465 232 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 232 I C -0.485 175.433 176.117 -0.331 0.000 1.014 232 I CA -1.011 60.060 61.300 -0.383 0.000 1.093 232 I CB 1.523 39.275 38.000 -0.415 0.000 1.267 232 I HN 0.526 nan 8.210 nan 0.000 0.431 233 H N 5.929 124.819 119.070 -0.300 0.000 2.652 233 H HA 0.370 4.926 4.556 -0.000 0.000 0.298 233 H C -0.920 174.263 175.328 -0.242 0.000 1.076 233 H CA -0.242 55.700 56.048 -0.177 0.000 1.360 233 H CB 0.500 30.213 29.762 -0.081 0.000 1.421 233 H HN 0.308 nan 8.280 nan 0.000 0.464 234 Y N 1.443 121.873 120.300 0.217 0.000 2.519 234 Y HA 0.311 4.861 4.550 -0.000 0.000 0.324 234 Y C 0.586 176.570 175.900 0.139 0.000 1.214 234 Y CA -0.636 57.546 58.100 0.136 0.000 1.260 234 Y CB 1.340 39.886 38.460 0.145 0.000 1.311 234 Y HN 0.541 nan 8.280 nan 0.000 0.505 235 N N -0.069 118.781 118.700 0.250 0.000 2.336 235 N HA 0.317 5.057 4.740 -0.000 0.000 0.290 235 N C -2.183 173.369 175.510 0.071 0.000 1.058 235 N CA -0.763 52.408 53.050 0.201 0.000 0.865 235 N CB 1.696 40.266 38.487 0.138 0.000 1.581 235 N HN 0.361 nan 8.380 nan 0.000 0.480 236 Y N 1.663 122.028 120.300 0.108 0.000 2.331 236 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 236 Y C 0.667 176.574 175.900 0.012 0.000 0.976 236 Y CA -0.810 57.326 58.100 0.060 0.000 1.137 236 Y CB 1.221 39.707 38.460 0.043 0.000 1.172 236 Y HN 0.456 nan 8.280 nan 0.000 0.478 237 M N 2.217 121.865 119.600 0.079 0.000 2.571 237 M HA 0.204 4.684 4.480 -0.000 0.000 0.235 237 M C -0.597 175.569 176.300 -0.222 0.000 1.216 237 M CA 0.213 55.490 55.300 -0.038 0.000 0.979 237 M CB -0.855 31.738 32.600 -0.011 0.000 1.616 237 M HN 0.550 nan 8.290 nan 0.000 0.469 238 C N 0.081 119.294 119.300 -0.144 0.000 3.285 238 C HA 0.479 4.939 4.460 -0.000 0.000 0.325 238 C C -0.262 174.714 174.990 -0.023 0.000 1.304 238 C CA -1.129 57.778 59.018 -0.185 0.000 1.319 238 C CB 2.231 29.978 27.740 0.013 0.000 1.640 238 C HN 0.409 nan 8.230 nan 0.000 0.477 239 N N 0.875 119.594 118.700 0.032 0.000 2.495 239 N HA 0.247 4.987 4.740 -0.000 0.000 0.280 239 N C 0.811 176.358 175.510 0.062 0.000 1.168 239 N CA -0.103 52.979 53.050 0.053 0.000 0.978 239 N CB 1.588 40.119 38.487 0.074 0.000 1.191 239 N HN 0.660 nan 8.380 nan 0.000 0.497 240 S N 0.082 115.806 115.700 0.040 0.000 2.419 240 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 240 S C 1.849 176.482 174.600 0.054 0.000 1.016 240 S CA 1.276 59.502 58.200 0.042 0.000 0.974 240 S CB -0.106 63.101 63.200 0.013 0.000 0.786 240 S HN 0.735 nan 8.310 nan 0.000 0.492 241 S N 0.024 115.755 115.700 0.053 0.000 2.470 241 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 241 S C 0.884 175.518 174.600 0.056 0.000 1.006 241 S CA -0.168 58.061 58.200 0.048 0.000 0.934 241 S CB -0.927 62.298 63.200 0.043 0.000 0.778 241 S HN 0.406 nan 8.310 nan 0.000 0.517 242 C N 4.056 123.407 119.300 0.085 0.000 1.750 242 C HA -0.013 4.447 4.460 -0.000 0.000 0.454 242 C C 0.976 176.012 174.990 0.078 0.000 1.443 242 C CA 0.052 59.135 59.018 0.107 0.000 1.576 242 C CB -2.207 25.641 27.740 0.180 0.000 2.921 242 C HN 0.683 nan 8.230 nan 0.000 0.614 243 M N 4.272 123.902 119.600 0.051 0.000 2.284 243 M HA 0.302 4.782 4.480 -0.000 0.000 0.351 243 M C 1.322 177.653 176.300 0.051 0.000 1.443 243 M CA 1.883 57.205 55.300 0.035 0.000 1.031 243 M CB 0.034 32.647 32.600 0.021 0.000 1.893 243 M HN 0.985 nan 8.290 nan 0.000 0.456 244 G N 3.169 111.992 108.800 0.039 0.000 2.258 244 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 244 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 244 G C 0.307 175.246 174.900 0.065 0.000 1.006 244 G CA 0.214 45.343 45.100 0.048 0.000 0.620 244 G HN 1.024 nan 8.290 nan 0.000 0.511 245 G N -0.319 108.533 108.800 0.087 0.000 3.387 245 G HA2 0.492 4.452 3.960 -0.000 0.000 0.195 245 G HA3 0.492 4.452 3.960 -0.000 0.000 0.195 245 G C 1.436 176.416 174.900 0.133 0.000 1.853 245 G CA 0.579 45.753 45.100 0.124 0.000 0.879 245 G HN 0.291 nan 8.290 nan 0.000 0.651 246 M N -0.153 119.546 119.600 0.165 0.000 2.279 246 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 246 M C 1.010 177.348 176.300 0.063 0.000 1.062 246 M CA 0.820 56.256 55.300 0.227 0.000 1.099 246 M CB -0.370 32.355 32.600 0.208 0.000 1.394 246 M HN 0.519 nan 8.290 nan 0.000 0.426 247 N N 1.606 120.328 118.700 0.036 0.000 2.705 247 N HA -0.219 4.521 4.740 -0.000 0.000 0.255 247 N C -0.819 174.675 175.510 -0.026 0.000 1.008 247 N CA 0.397 53.440 53.050 -0.011 0.000 0.742 247 N CB -0.436 38.014 38.487 -0.061 0.000 0.906 247 N HN 0.395 nan 8.380 nan 0.000 0.541 248 R N -2.388 118.119 120.500 0.011 0.000 3.651 248 R HA -0.238 4.101 4.340 -0.000 0.000 0.292 248 R C -0.774 175.530 176.300 0.006 0.000 1.161 248 R CA 1.136 57.244 56.100 0.013 0.000 0.787 248 R CB -1.665 28.640 30.300 0.009 0.000 1.249 248 R HN 0.491 nan 8.270 nan 0.000 0.476 249 R N 1.199 121.704 120.500 0.009 0.000 2.387 249 R HA 0.326 4.666 4.340 -0.000 0.000 0.314 249 R C -2.111 174.276 176.300 0.146 0.000 0.958 249 R CA -1.904 54.207 56.100 0.019 0.000 0.846 249 R CB 1.530 31.695 30.300 -0.226 0.000 1.147 249 R HN -0.079 nan 8.270 nan 0.000 0.447 250 P HA 0.023 nan 4.420 nan 0.000 0.267 250 P C -0.572 176.811 177.300 0.139 0.000 1.200 250 P CA 0.225 63.378 63.100 0.089 0.000 0.772 250 P CB 0.647 32.378 31.700 0.051 0.000 0.855 251 I N -0.919 119.664 120.570 0.022 0.000 3.145 251 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 251 I C -1.095 174.962 176.117 -0.101 0.000 1.122 251 I CA -1.540 59.724 61.300 -0.059 0.000 0.987 251 I CB 1.969 39.870 38.000 -0.164 0.000 1.236 251 I HN 0.089 nan 8.210 nan 0.000 0.453 252 L N 1.174 122.315 121.223 -0.136 0.000 2.354 252 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 252 L C -0.612 176.106 176.870 -0.254 0.000 1.008 252 L CA -0.613 54.122 54.840 -0.175 0.000 0.819 252 L CB 2.447 44.437 42.059 -0.116 0.000 1.339 252 L HN 0.657 nan 8.230 nan 0.000 0.420 253 T N 2.627 116.913 114.554 -0.447 0.000 2.807 253 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 253 T C -0.356 174.071 174.700 -0.455 0.000 0.993 253 T CA -0.264 61.531 62.100 -0.509 0.000 0.970 253 T CB 1.085 69.501 68.868 -0.754 0.000 0.950 253 T HN 0.248 nan 8.240 nan 0.000 0.441 254 I N 4.359 124.792 120.570 -0.229 0.000 2.362 254 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 254 I C -0.481 175.633 176.117 -0.005 0.000 0.994 254 I CA -0.970 60.283 61.300 -0.079 0.000 1.158 254 I CB 1.317 39.294 38.000 -0.039 0.000 1.315 254 I HN 0.332 nan 8.210 nan 0.000 0.451 255 I N 5.308 125.952 120.570 0.123 0.000 2.359 255 I HA 0.417 4.586 4.170 -0.000 0.000 0.294 255 I C 0.336 176.616 176.117 0.272 0.000 0.987 255 I CA -0.246 61.190 61.300 0.227 0.000 1.225 255 I CB 1.652 39.892 38.000 0.400 0.000 1.366 255 I HN 0.591 nan 8.210 nan 0.000 0.466 256 T N 4.604 119.250 114.554 0.152 0.000 2.916 256 T HA 0.603 4.953 4.350 -0.000 0.000 0.298 256 T C -0.661 173.957 174.700 -0.138 0.000 1.031 256 T CA -0.761 61.370 62.100 0.051 0.000 0.993 256 T CB 1.830 70.730 68.868 0.054 0.000 1.045 256 T HN 0.357 nan 8.240 nan 0.000 0.454 257 L N 2.956 123.948 121.223 -0.385 0.000 2.312 257 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 257 L C 0.104 176.848 176.870 -0.211 0.000 1.070 257 L CA -0.442 54.123 54.840 -0.459 0.000 0.805 257 L CB 1.118 42.694 42.059 -0.804 0.000 1.174 257 L HN 0.941 nan 8.230 nan 0.000 0.434 258 E N 1.256 121.364 120.200 -0.154 0.000 2.366 258 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 258 E C -1.702 174.852 176.600 -0.077 0.000 0.923 258 E CA -1.056 55.297 56.400 -0.077 0.000 0.761 258 E CB 1.732 31.407 29.700 -0.041 0.000 1.231 258 E HN 0.495 nan 8.360 nan 0.000 0.443 259 D N 1.034 121.408 120.400 -0.043 0.000 2.371 259 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 259 D C 1.161 177.443 176.300 -0.031 0.000 1.218 259 D CA 0.014 53.990 54.000 -0.040 0.000 0.945 259 D CB 0.744 41.538 40.800 -0.010 0.000 1.137 259 D HN 0.473 nan 8.370 nan 0.000 0.464 260 S N -0.387 115.296 115.700 -0.027 0.000 2.420 260 S HA -0.206 4.264 4.470 -0.000 0.000 0.237 260 S C 1.532 176.125 174.600 -0.011 0.000 1.023 260 S CA 1.088 59.276 58.200 -0.019 0.000 0.991 260 S CB -0.672 62.518 63.200 -0.015 0.000 0.792 260 S HN 0.406 nan 8.310 nan 0.000 0.488 261 S N 0.441 116.136 115.700 -0.008 0.000 2.593 261 S HA 0.464 4.934 4.470 -0.000 0.000 0.217 261 S C 1.524 176.123 174.600 -0.002 0.000 0.966 261 S CA 0.348 58.546 58.200 -0.003 0.000 0.914 261 S CB 0.006 63.206 63.200 0.000 0.000 0.776 261 S HN 1.078 nan 8.310 nan 0.000 0.523 262 G N 2.029 110.826 108.800 -0.006 0.000 2.195 262 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 262 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 262 G C -0.191 174.709 174.900 -0.001 0.000 0.984 262 G CA -0.472 44.626 45.100 -0.004 0.000 0.633 262 G HN 0.473 nan 8.290 nan 0.000 0.525 263 N N 0.612 119.314 118.700 0.003 0.000 2.513 263 N HA 0.365 5.105 4.740 -0.000 0.000 0.268 263 N C 0.308 175.832 175.510 0.023 0.000 1.180 263 N CA -0.299 52.759 53.050 0.012 0.000 0.948 263 N CB 1.455 39.953 38.487 0.018 0.000 1.083 263 N HN 0.379 nan 8.380 nan 0.000 0.455 264 L N 2.391 123.637 121.223 0.038 0.000 2.513 264 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 264 L C 0.756 177.724 176.870 0.164 0.000 1.187 264 L CA 0.572 55.461 54.840 0.082 0.000 0.895 264 L CB 0.118 42.228 42.059 0.084 0.000 1.147 264 L HN 0.557 nan 8.230 nan 0.000 0.483 265 L N 4.439 125.737 121.223 0.124 0.000 2.609 265 L HA 0.506 4.846 4.340 -0.000 0.000 0.230 265 L C 0.863 177.743 176.870 0.018 0.000 1.064 265 L CA 0.291 55.209 54.840 0.129 0.000 0.873 265 L CB 0.083 42.169 42.059 0.046 0.000 1.139 265 L HN 0.780 nan 8.230 nan 0.000 0.490 266 G N 0.268 109.070 108.800 0.003 0.000 2.632 266 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 266 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 266 G C -1.902 173.123 174.900 0.210 0.000 1.465 266 G CA -0.501 44.607 45.100 0.013 0.000 0.824 266 G HN -0.077 nan 8.290 nan 0.000 0.509 267 R N 0.200 120.958 120.500 0.430 0.000 2.626 267 R HA 0.622 4.962 4.340 -0.000 0.000 0.274 267 R C -1.226 175.300 176.300 0.377 0.000 1.031 267 R CA -0.688 55.650 56.100 0.396 0.000 0.898 267 R CB 1.795 32.261 30.300 0.277 0.000 1.222 267 R HN 0.677 nan 8.270 nan 0.000 0.455 268 N N -0.208 118.693 118.700 0.335 0.000 2.732 268 N HA 0.533 5.273 4.740 -0.000 0.000 0.259 268 N C -1.981 173.661 175.510 0.219 0.000 1.402 268 N CA -0.557 52.623 53.050 0.217 0.000 0.829 268 N CB 2.325 40.862 38.487 0.084 0.000 1.495 268 N HN 0.659 nan 8.380 nan 0.000 0.511 269 S N -0.381 115.460 115.700 0.235 0.000 2.611 269 S HA 0.824 5.294 4.470 -0.000 0.000 0.268 269 S C -1.852 172.956 174.600 0.346 0.000 1.156 269 S CA -0.933 57.373 58.200 0.176 0.000 0.817 269 S CB 1.179 64.410 63.200 0.052 0.000 1.122 269 S HN 0.560 nan 8.310 nan 0.000 0.466 270 F N -1.351 118.670 119.950 0.118 0.000 2.693 270 F HA 0.776 5.303 4.527 0.000 0.000 0.309 270 F C -0.748 175.072 175.800 0.032 0.000 1.129 270 F CA -0.990 57.074 58.000 0.107 0.000 0.948 270 F CB 0.974 40.063 39.000 0.148 0.000 1.315 270 F HN 0.863 nan 8.300 nan 0.000 0.447 271 E N 1.323 121.608 120.200 0.142 0.000 2.349 271 E HA 0.670 5.019 4.350 -0.000 0.000 0.265 271 E C -1.527 175.050 176.600 -0.040 0.000 1.064 271 E CA -0.687 55.699 56.400 -0.023 0.000 0.886 271 E CB 1.608 31.282 29.700 -0.044 0.000 1.036 271 E HN 0.605 nan 8.360 nan 0.000 0.413 272 V N 3.572 123.387 119.914 -0.165 0.000 2.876 272 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 272 V C -0.483 175.415 176.094 -0.325 0.000 1.085 272 V CA -0.907 61.241 62.300 -0.254 0.000 0.945 272 V CB 1.910 33.528 31.823 -0.342 0.000 1.017 272 V HN 0.701 nan 8.190 nan 0.000 0.428 273 R N 2.033 122.278 120.500 -0.425 0.000 2.502 273 R HA 0.661 5.001 4.340 -0.000 0.000 0.298 273 R C -2.069 174.093 176.300 -0.230 0.000 1.018 273 R CA -0.353 55.544 56.100 -0.337 0.000 0.899 273 R CB 2.061 32.061 30.300 -0.500 0.000 1.181 273 R HN 0.573 nan 8.270 nan 0.000 0.444 274 V N 5.272 125.103 119.914 -0.138 0.000 2.364 274 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 274 V C 0.203 176.297 176.094 -0.000 0.000 1.036 274 V CA -0.386 61.871 62.300 -0.073 0.000 0.880 274 V CB 0.565 32.364 31.823 -0.040 0.000 0.991 274 V HN 0.938 nan 8.190 nan 0.000 0.460 275 C N 2.575 121.897 119.300 0.036 0.000 3.291 275 C HA 0.869 5.329 4.460 -0.000 0.000 0.316 275 C C 1.328 176.357 174.990 0.065 0.000 1.391 275 C CA -0.234 58.821 59.018 0.062 0.000 1.394 275 C CB 1.362 29.160 27.740 0.096 0.000 1.744 275 C HN 0.841 nan 8.230 nan 0.000 0.461 276 A N -0.773 122.082 122.820 0.058 0.000 2.014 276 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 276 A C 0.949 178.561 177.584 0.047 0.000 1.163 276 A CA 1.318 53.384 52.037 0.049 0.000 0.652 276 A CB -0.539 18.485 19.000 0.041 0.000 0.808 276 A HN 1.022 nan 8.150 nan 0.000 0.449 277 C N 0.140 119.470 119.300 0.050 0.000 2.566 277 C HA 0.391 4.851 4.460 -0.000 0.000 0.300 277 C C -1.553 173.463 174.990 0.044 0.000 1.147 277 C CA -0.994 58.044 59.018 0.034 0.000 1.644 277 C CB 0.230 27.981 27.740 0.018 0.000 1.691 277 C HN 0.381 nan 8.230 nan 0.000 0.440 278 P HA -0.120 nan 4.420 nan 0.000 0.213 278 P C 1.780 179.043 177.300 -0.061 0.000 1.170 278 P CA 1.955 65.116 63.100 0.102 0.000 0.902 278 P CB 0.166 31.933 31.700 0.113 0.000 0.789 279 G N -0.160 108.601 108.800 -0.066 0.000 2.446 279 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 279 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 279 G C 1.748 176.547 174.900 -0.169 0.000 1.168 279 G CA 1.068 46.092 45.100 -0.126 0.000 0.771 279 G HN 0.222 nan 8.290 nan 0.000 0.551 280 R N 0.484 120.921 120.500 -0.106 0.000 2.083 280 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 280 R C 2.066 178.283 176.300 -0.140 0.000 1.137 280 R CA 2.067 58.109 56.100 -0.097 0.000 0.951 280 R CB -0.409 29.863 30.300 -0.047 0.000 0.851 280 R HN 0.252 nan 8.270 nan 0.000 0.434 281 D N -0.357 119.956 120.400 -0.145 0.000 2.144 281 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 281 D C 1.915 177.944 176.300 -0.451 0.000 0.978 281 D CA 1.068 54.984 54.000 -0.140 0.000 0.833 281 D CB -0.182 40.674 40.800 0.094 0.000 0.961 281 D HN 0.269 nan 8.370 nan 0.000 0.470 282 R N 0.585 120.517 120.500 -0.946 0.000 2.066 282 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 282 R C 2.203 178.210 176.300 -0.488 0.000 1.131 282 R CA 0.935 56.308 56.100 -1.212 0.000 0.955 282 R CB 0.061 29.692 30.300 -1.114 0.000 0.851 282 R HN 0.052 nan 8.270 nan 0.000 0.432 283 R N -0.482 119.824 120.500 -0.323 0.000 2.080 283 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 283 R C 2.190 178.408 176.300 -0.137 0.000 1.137 283 R CA 2.350 58.340 56.100 -0.183 0.000 0.943 283 R CB -0.440 29.781 30.300 -0.132 0.000 0.846 283 R HN 0.312 nan 8.270 nan 0.000 0.431 284 T N 0.723 115.202 114.554 -0.124 0.000 2.788 284 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 284 T C 1.473 176.140 174.700 -0.054 0.000 1.044 284 T CA 1.345 63.403 62.100 -0.071 0.000 1.139 284 T CB -0.116 68.723 68.868 -0.049 0.000 0.867 284 T HN 0.403 nan 8.240 nan 0.000 0.454 285 E N 0.758 120.918 120.200 -0.066 0.000 2.208 285 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 285 E C 2.161 178.748 176.600 -0.022 0.000 0.988 285 E CA 0.676 57.073 56.400 -0.006 0.000 0.828 285 E CB -0.024 29.729 29.700 0.089 0.000 0.763 285 E HN 0.596 nan 8.360 nan 0.000 0.478 286 E N 0.882 121.041 120.200 -0.068 0.000 2.285 286 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 286 E C 1.100 177.673 176.600 -0.046 0.000 0.997 286 E CA 0.042 56.406 56.400 -0.061 0.000 0.845 286 E CB 0.231 29.876 29.700 -0.093 0.000 0.782 286 E HN 0.229 nan 8.360 nan 0.000 0.491 287 E N 0.000 120.172 120.200 -0.046 0.000 2.725 287 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 287 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 287 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440