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 1kzy_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.611 174.600 0.019 0.000 1.055 95 S CA 0.000 58.219 58.200 0.032 0.000 1.107 95 S CB 0.000 63.217 63.200 0.028 0.000 0.593 96 S N 0.991 116.695 115.700 0.008 0.000 2.457 96 S HA 0.705 5.175 4.470 0.000 0.000 0.289 96 S C -0.143 174.460 174.600 0.005 0.000 1.163 96 S CA -0.586 57.614 58.200 0.000 0.000 1.078 96 S CB 1.708 64.899 63.200 -0.014 0.000 0.987 96 S HN 0.191 nan 8.310 nan 0.000 0.482 97 V N 4.936 124.855 119.914 0.008 0.000 2.406 97 V HA 0.387 4.507 4.120 0.000 0.000 0.272 97 V C -2.181 173.913 176.094 -0.001 0.000 1.043 97 V CA -2.021 60.286 62.300 0.011 0.000 0.915 97 V CB 0.643 32.478 31.823 0.021 0.000 0.988 97 V HN 0.869 nan 8.190 nan 0.000 0.466 98 P HA 0.034 nan 4.420 nan 0.000 0.265 98 P C -0.329 176.965 177.300 -0.010 0.000 1.187 98 P CA 0.431 63.523 63.100 -0.013 0.000 0.766 98 P CB 0.372 32.062 31.700 -0.016 0.000 0.820 99 S N 1.582 117.274 115.700 -0.012 0.000 2.562 99 S HA 0.043 4.513 4.470 0.000 0.000 0.281 99 S C 0.655 175.256 174.600 0.002 0.000 1.333 99 S CA -0.183 58.012 58.200 -0.009 0.000 1.052 99 S CB 0.063 63.249 63.200 -0.023 0.000 0.884 99 S HN 0.572 nan 8.310 nan 0.000 0.506 100 Q N 1.537 121.344 119.800 0.011 0.000 2.112 100 Q HA 0.320 4.660 4.340 0.000 0.000 0.222 100 Q C -0.822 175.204 176.000 0.044 0.000 0.798 100 Q CA -0.636 55.181 55.803 0.023 0.000 1.060 100 Q CB 0.022 28.766 28.738 0.010 0.000 1.184 100 Q HN 0.396 nan 8.270 nan 0.000 0.475 101 K N 1.664 122.091 120.400 0.045 0.000 2.298 101 K HA 0.226 4.546 4.320 0.000 0.000 0.280 101 K C -0.293 176.374 176.600 0.112 0.000 1.032 101 K CA -0.036 56.291 56.287 0.067 0.000 0.958 101 K CB 0.971 33.505 32.500 0.057 0.000 0.978 101 K HN -0.047 nan 8.250 nan 0.000 0.472 102 T N 2.848 117.470 114.554 0.113 0.000 2.871 102 T HA -0.063 4.287 4.350 0.000 0.000 0.296 102 T C -0.871 173.959 174.700 0.217 0.000 0.998 102 T CA 0.601 62.783 62.100 0.136 0.000 1.162 102 T CB -0.187 68.734 68.868 0.088 0.000 0.947 102 T HN 0.404 nan 8.240 nan 0.000 0.536 103 Y N 3.149 123.502 120.300 0.088 0.000 2.541 103 Y HA 0.234 4.784 4.550 0.000 0.000 0.350 103 Y C 1.107 177.095 175.900 0.147 0.000 1.075 103 Y CA -0.736 57.422 58.100 0.096 0.000 1.302 103 Y CB 0.472 38.989 38.460 0.095 0.000 1.094 103 Y HN 0.664 nan 8.280 nan 0.000 0.579 104 Q N 3.382 123.160 119.800 -0.036 0.000 2.234 104 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 104 Q C 1.318 177.259 176.000 -0.098 0.000 0.980 104 Q CA 1.109 56.909 55.803 -0.004 0.000 0.869 104 Q CB 0.020 28.735 28.738 -0.037 0.000 0.912 104 Q HN 0.974 nan 8.270 nan 0.000 0.436 105 G N 0.650 109.138 108.800 -0.519 0.000 2.697 105 G HA2 -0.367 3.593 3.960 0.000 0.000 0.240 105 G HA3 -0.367 3.593 3.960 0.000 0.000 0.240 105 G C 0.685 175.381 174.900 -0.341 0.000 1.346 105 G CA 0.396 45.131 45.100 -0.609 0.000 0.887 105 G HN 0.409 nan 8.290 nan 0.000 0.569 106 S N -1.712 113.772 115.700 -0.359 0.000 2.423 106 S HA -0.037 4.434 4.470 0.000 0.000 0.231 106 S C 1.824 176.107 174.600 -0.528 0.000 1.014 106 S CA 2.195 60.127 58.200 -0.448 0.000 0.965 106 S CB -0.181 62.692 63.200 -0.545 0.000 0.785 106 S HN 0.717 nan 8.310 nan 0.000 0.495 107 Y N 2.200 122.464 120.300 -0.060 0.000 2.490 107 Y HA 0.412 4.963 4.550 0.000 0.000 0.281 107 Y C 1.762 177.671 175.900 0.015 0.000 1.174 107 Y CA -0.751 57.324 58.100 -0.040 0.000 1.295 107 Y CB -0.700 37.704 38.460 -0.093 0.000 1.062 107 Y HN 0.390 nan 8.280 nan 0.000 0.522 108 G N 1.134 109.974 108.800 0.067 0.000 2.350 108 G HA2 -0.342 3.618 3.960 0.000 0.000 0.298 108 G HA3 -0.342 3.618 3.960 0.000 0.000 0.298 108 G C -0.179 174.842 174.900 0.202 0.000 1.037 108 G CA -0.193 44.959 45.100 0.087 0.000 1.074 108 G HN 0.277 nan 8.290 nan 0.000 0.511 109 F N 1.799 121.779 119.950 0.051 0.000 2.541 109 F HA 0.587 5.114 4.527 0.000 0.000 0.378 109 F C 0.868 176.714 175.800 0.076 0.000 1.068 109 F CA -0.755 57.293 58.000 0.080 0.000 1.199 109 F CB 0.363 39.412 39.000 0.083 0.000 1.091 109 F HN 0.393 nan 8.300 nan 0.000 0.555 110 R N 5.711 126.086 120.500 -0.209 0.000 2.836 110 R HA 0.637 4.977 4.340 0.000 0.000 0.269 110 R C -1.444 174.607 176.300 -0.416 0.000 1.010 110 R CA -1.256 54.636 56.100 -0.346 0.000 0.930 110 R CB 2.043 32.251 30.300 -0.155 0.000 1.218 110 R HN 0.558 nan 8.270 nan 0.000 0.473 111 L N 0.364 121.351 121.223 -0.393 0.000 2.331 111 L HA 0.701 5.042 4.340 0.000 0.000 0.275 111 L C 0.274 176.824 176.870 -0.533 0.000 1.022 111 L CA -0.740 53.845 54.840 -0.426 0.000 0.812 111 L CB 2.075 43.871 42.059 -0.439 0.000 1.257 111 L HN 0.803 nan 8.230 nan 0.000 0.435 112 G N 1.361 109.792 108.800 -0.617 0.000 2.591 112 G HA2 0.728 4.688 3.960 0.000 0.000 0.306 112 G HA3 0.728 4.688 3.960 0.000 0.000 0.306 112 G C -1.532 172.788 174.900 -0.966 0.000 1.334 112 G CA -0.256 44.512 45.100 -0.552 0.000 0.981 112 G HN 0.283 nan 8.290 nan 0.000 0.491 113 F N -0.510 119.254 119.950 -0.310 0.000 2.631 113 F HA 0.628 5.155 4.527 0.000 0.000 0.328 113 F C 0.199 175.888 175.800 -0.185 0.000 1.067 113 F CA -1.023 56.779 58.000 -0.330 0.000 0.969 113 F CB 1.801 40.402 39.000 -0.664 0.000 1.332 113 F HN 0.155 nan 8.300 nan 0.000 0.490 114 L N 1.441 122.724 121.223 0.100 0.000 2.343 114 L HA 0.389 4.729 4.340 0.000 0.000 0.275 114 L C -0.013 176.901 176.870 0.073 0.000 1.056 114 L CA -0.892 53.997 54.840 0.081 0.000 0.804 114 L CB 0.764 42.893 42.059 0.116 0.000 1.203 114 L HN 0.487 nan 8.230 nan 0.000 0.440 115 H N 1.121 120.266 119.070 0.124 0.000 2.707 115 H HA 0.154 4.710 4.556 0.000 0.000 0.359 115 H C -0.107 175.276 175.328 0.092 0.000 1.113 115 H CA 0.097 56.211 56.048 0.109 0.000 1.422 115 H CB 1.458 31.269 29.762 0.082 0.000 1.443 115 H HN 0.583 nan 8.280 nan 0.000 0.591 116 S N 0.797 116.617 115.700 0.200 0.000 2.702 116 S HA 0.191 4.661 4.470 0.000 0.000 0.257 116 S C 1.018 175.671 174.600 0.087 0.000 0.981 116 S CA 0.111 58.389 58.200 0.130 0.000 1.414 116 S CB 0.921 64.191 63.200 0.117 0.000 1.239 116 S HN 1.142 nan 8.310 nan 0.000 0.676 117 G N 2.566 111.417 108.800 0.086 0.000 2.574 117 G HA2 -0.320 3.640 3.960 0.000 0.000 0.286 117 G HA3 -0.320 3.640 3.960 0.000 0.000 0.286 117 G C 0.265 175.168 174.900 0.005 0.000 1.212 117 G CA 1.040 46.165 45.100 0.042 0.000 0.979 117 G HN 1.131 nan 8.290 nan 0.000 0.557 118 T N -2.629 111.920 114.554 -0.009 0.000 3.604 118 T HA 0.753 5.103 4.350 0.000 0.000 0.305 118 T C 0.455 175.142 174.700 -0.021 0.000 0.978 118 T CA 1.136 63.215 62.100 -0.035 0.000 0.999 118 T CB 0.256 69.087 68.868 -0.062 0.000 1.204 118 T HN 2.120 nan 8.240 nan 0.000 0.476 119 A N 1.463 124.283 122.820 -0.001 0.000 2.406 119 A HA 0.587 4.907 4.320 0.000 0.000 0.243 119 A C 1.095 178.683 177.584 0.006 0.000 1.082 119 A CA -0.469 51.571 52.037 0.005 0.000 0.786 119 A CB 0.461 19.471 19.000 0.016 0.000 1.029 119 A HN 0.329 nan 8.150 nan 0.000 0.495 120 K N 0.559 120.964 120.400 0.008 0.000 2.418 120 K HA 0.009 4.329 4.320 0.000 0.000 0.195 120 K C 1.667 178.281 176.600 0.023 0.000 1.035 120 K CA 1.269 57.563 56.287 0.012 0.000 1.003 120 K CB 0.136 32.642 32.500 0.009 0.000 0.793 120 K HN 0.704 nan 8.250 nan 0.000 0.494 121 S N -0.666 115.050 115.700 0.025 0.000 2.548 121 S HA 0.099 4.569 4.470 0.000 0.000 0.215 121 S C 0.729 175.353 174.600 0.041 0.000 0.976 121 S CA -0.596 57.623 58.200 0.032 0.000 0.908 121 S CB -0.109 63.108 63.200 0.028 0.000 0.781 121 S HN 0.012 nan 8.310 nan 0.000 0.519 122 V N 4.117 124.056 119.914 0.042 0.000 2.529 122 V HA 0.176 4.296 4.120 0.000 0.000 0.292 122 V C 1.680 177.815 176.094 0.069 0.000 1.028 122 V CA 1.048 63.381 62.300 0.055 0.000 1.074 122 V CB 0.810 32.663 31.823 0.050 0.000 0.958 122 V HN 0.710 nan 8.190 nan 0.000 0.481 123 T N 2.452 117.055 114.554 0.081 0.000 3.054 123 T HA 0.078 4.428 4.350 0.000 0.000 0.259 123 T C 0.531 175.303 174.700 0.119 0.000 1.092 123 T CA 0.579 62.736 62.100 0.095 0.000 1.121 123 T CB -0.106 68.818 68.868 0.094 0.000 0.912 123 T HN 0.737 nan 8.240 nan 0.000 0.489 124 C N 1.427 120.803 119.300 0.127 0.000 2.832 124 C HA 0.704 5.164 4.460 0.000 0.000 0.383 124 C C -0.804 174.275 174.990 0.148 0.000 1.046 124 C CA -0.292 58.817 59.018 0.152 0.000 1.242 124 C CB 0.685 28.530 27.740 0.175 0.000 1.693 124 C HN 0.520 nan 8.230 nan 0.000 0.497 125 T N 4.318 118.970 114.554 0.163 0.000 2.912 125 T HA 0.627 4.977 4.350 0.000 0.000 0.299 125 T C -1.728 173.089 174.700 0.195 0.000 1.052 125 T CA -0.218 61.971 62.100 0.148 0.000 0.996 125 T CB 1.345 70.259 68.868 0.077 0.000 1.070 125 T HN 0.799 nan 8.240 nan 0.000 0.465 126 Y N 3.274 123.569 120.300 -0.009 0.000 2.352 126 Y HA 0.652 5.203 4.550 0.000 0.000 0.339 126 Y C -0.184 175.676 175.900 -0.068 0.000 0.992 126 Y CA -0.677 57.352 58.100 -0.118 0.000 1.100 126 Y CB 1.758 39.975 38.460 -0.405 0.000 1.192 126 Y HN 0.562 nan 8.280 nan 0.000 0.458 127 S N 7.964 123.207 115.700 -0.761 0.000 2.423 127 S HA 0.379 4.849 4.470 0.000 0.000 0.317 127 S C -2.173 171.902 174.600 -0.875 0.000 1.065 127 S CA -1.681 56.178 58.200 -0.568 0.000 1.111 127 S CB 1.034 64.114 63.200 -0.202 0.000 0.968 127 S HN 0.676 nan 8.310 nan 0.000 0.474 128 P HA -0.023 nan 4.420 nan 0.000 0.218 128 P C 1.393 178.617 177.300 -0.126 0.000 1.149 128 P CA 1.175 64.176 63.100 -0.165 0.000 0.817 128 P CB 0.089 31.824 31.700 0.058 0.000 0.785 129 A N -0.707 122.038 122.820 -0.125 0.000 1.902 129 A HA -0.133 4.187 4.320 0.000 0.000 0.217 129 A C 2.011 179.552 177.584 -0.071 0.000 1.181 129 A CA 1.519 53.513 52.037 -0.071 0.000 0.623 129 A CB -1.457 17.507 19.000 -0.061 0.000 0.818 129 A HN 0.166 nan 8.150 nan 0.000 0.443 130 L N -1.383 119.772 121.223 -0.114 0.000 2.590 130 L HA 0.153 4.493 4.340 0.000 0.000 0.227 130 L C 0.743 177.552 176.870 -0.101 0.000 1.099 130 L CA 0.222 55.019 54.840 -0.072 0.000 0.872 130 L CB -0.361 41.698 42.059 -0.000 0.000 1.088 130 L HN 0.626 nan 8.230 nan 0.000 0.479 131 N N 2.116 120.693 118.700 -0.204 0.000 2.667 131 N HA -0.235 4.505 4.740 0.000 0.000 0.263 131 N C -0.256 175.203 175.510 -0.084 0.000 1.038 131 N CA 0.479 53.470 53.050 -0.099 0.000 0.749 131 N CB -0.312 38.235 38.487 0.100 0.000 0.892 131 N HN 0.380 nan 8.380 nan 0.000 0.546 132 K N 1.950 122.160 120.400 -0.317 0.000 2.550 132 K HA 0.290 4.610 4.320 0.000 0.000 0.252 132 K C -0.850 175.593 176.600 -0.261 0.000 0.943 132 K CA -0.717 55.442 56.287 -0.214 0.000 0.806 132 K CB 1.367 33.706 32.500 -0.268 0.000 1.289 132 K HN 0.288 nan 8.250 nan 0.000 0.435 133 M N 4.645 124.169 119.600 -0.127 0.000 2.233 133 M HA 0.439 4.919 4.480 0.000 0.000 0.355 133 M C -1.661 174.503 176.300 -0.227 0.000 1.191 133 M CA -0.360 54.914 55.300 -0.042 0.000 1.101 133 M CB 0.533 33.153 32.600 0.034 0.000 1.592 133 M HN 0.558 nan 8.290 nan 0.000 0.461 134 F N 4.819 124.742 119.950 -0.044 0.000 2.467 134 F HA 0.613 5.140 4.527 0.000 0.000 0.336 134 F C -0.007 175.789 175.800 -0.007 0.000 1.123 134 F CA -0.493 57.483 58.000 -0.039 0.000 0.964 134 F CB 1.482 40.457 39.000 -0.041 0.000 1.136 134 F HN 0.863 nan 8.300 nan 0.000 0.447 135 C N 0.904 120.271 119.300 0.113 0.000 3.318 135 C HA 0.759 5.219 4.460 0.000 0.000 0.322 135 C C -1.161 173.886 174.990 0.093 0.000 1.398 135 C CA -1.057 58.028 59.018 0.112 0.000 1.339 135 C CB 1.522 29.332 27.740 0.117 0.000 1.668 135 C HN 0.833 nan 8.230 nan 0.000 0.462 136 Q N 0.616 120.482 119.800 0.110 0.000 2.241 136 Q HA 0.569 4.909 4.340 0.000 0.000 0.262 136 Q C -0.586 175.477 176.000 0.105 0.000 1.014 136 Q CA -0.814 55.046 55.803 0.095 0.000 0.885 136 Q CB 1.615 30.404 28.738 0.086 0.000 1.311 136 Q HN 0.717 nan 8.270 nan 0.000 0.461 137 L N 1.546 122.815 121.223 0.077 0.000 2.601 137 L HA -0.137 4.203 4.340 0.000 0.000 0.277 137 L C 0.641 177.547 176.870 0.060 0.000 1.219 137 L CA 0.922 55.794 54.840 0.053 0.000 0.915 137 L CB 0.070 42.132 42.059 0.006 0.000 1.160 137 L HN 1.093 nan 8.230 nan 0.000 0.494 138 A N 2.938 125.799 122.820 0.067 0.000 3.100 138 A HA -0.219 4.101 4.320 0.000 0.000 0.268 138 A C 0.654 178.290 177.584 0.086 0.000 1.227 138 A CA 1.322 53.396 52.037 0.062 0.000 0.967 138 A CB -1.424 17.588 19.000 0.020 0.000 1.066 138 A HN 0.654 nan 8.150 nan 0.000 0.787 139 K N 0.837 121.306 120.400 0.116 0.000 2.154 139 K HA 0.386 4.706 4.320 0.000 0.000 0.264 139 K C 0.445 177.139 176.600 0.157 0.000 1.008 139 K CA 0.026 56.384 56.287 0.119 0.000 0.937 139 K CB 0.401 32.973 32.500 0.119 0.000 1.002 139 K HN 0.348 nan 8.250 nan 0.000 0.469 140 T N 1.550 116.186 114.554 0.137 0.000 2.928 140 T HA 0.017 4.367 4.350 0.000 0.000 0.305 140 T C -0.045 174.799 174.700 0.240 0.000 1.035 140 T CA 0.202 62.408 62.100 0.177 0.000 1.145 140 T CB -0.097 68.854 68.868 0.139 0.000 0.963 140 T HN 0.449 nan 8.240 nan 0.000 0.545 141 C N 7.613 127.091 119.300 0.296 0.000 2.437 141 C HA 0.385 4.845 4.460 0.000 0.000 0.307 141 C C -2.175 172.979 174.990 0.273 0.000 1.093 141 C CA -1.651 57.566 59.018 0.332 0.000 1.463 141 C CB 0.428 28.470 27.740 0.502 0.000 1.926 141 C HN 0.645 nan 8.230 nan 0.000 0.420 142 P HA 0.366 nan 4.420 nan 0.000 0.281 142 P C -0.825 176.492 177.300 0.029 0.000 1.252 142 P CA 0.224 63.311 63.100 -0.022 0.000 0.778 142 P CB 1.533 33.208 31.700 -0.042 0.000 0.895 143 V N 4.493 124.384 119.914 -0.038 0.000 2.656 143 V HA 0.301 4.421 4.120 0.000 0.000 0.307 143 V C 0.155 176.142 176.094 -0.179 0.000 1.051 143 V CA -0.623 61.616 62.300 -0.100 0.000 0.893 143 V CB 1.867 33.796 31.823 0.177 0.000 0.999 143 V HN 0.474 nan 8.190 nan 0.000 0.426 144 Q N 4.363 123.990 119.800 -0.288 0.000 2.271 144 Q HA 0.662 5.002 4.340 0.000 0.000 0.258 144 Q C -1.245 174.742 176.000 -0.021 0.000 0.936 144 Q CA -0.581 55.136 55.803 -0.145 0.000 0.909 144 Q CB 2.467 31.199 28.738 -0.009 0.000 1.253 144 Q HN 0.590 nan 8.270 nan 0.000 0.440 145 L N 2.499 123.731 121.223 0.015 0.000 2.257 145 L HA 0.436 4.776 4.340 0.000 0.000 0.290 145 L C -1.017 175.933 176.870 0.134 0.000 1.044 145 L CA -0.549 54.428 54.840 0.228 0.000 0.810 145 L CB 0.291 42.553 42.059 0.338 0.000 1.193 145 L HN 0.518 nan 8.230 nan 0.000 0.425 146 W N 3.970 125.324 121.300 0.090 0.000 2.573 146 W HA 0.645 5.305 4.660 0.000 0.000 0.326 146 W C -0.380 176.232 176.519 0.154 0.000 1.049 146 W CA -0.664 56.725 57.345 0.073 0.000 1.220 146 W CB 1.930 31.379 29.460 -0.018 0.000 1.373 146 W HN 0.201 nan 8.180 nan 0.000 0.507 147 V N -0.697 119.416 119.914 0.331 0.000 3.049 147 V HA 0.502 4.622 4.120 0.000 0.000 0.309 147 V C -0.371 175.846 176.094 0.205 0.000 1.148 147 V CA -0.834 61.624 62.300 0.263 0.000 0.990 147 V CB 2.422 34.350 31.823 0.174 0.000 1.039 147 V HN 0.462 nan 8.190 nan 0.000 0.430 148 D N 1.110 121.615 120.400 0.175 0.000 2.271 148 D HA 0.219 4.859 4.640 0.000 0.000 0.206 148 D C 0.613 176.985 176.300 0.119 0.000 0.967 148 D CA 1.111 55.189 54.000 0.130 0.000 0.867 148 D CB 0.567 41.422 40.800 0.091 0.000 0.960 148 D HN 0.656 nan 8.370 nan 0.000 0.509 149 S N -1.104 114.692 115.700 0.161 0.000 2.570 149 S HA 0.423 4.893 4.470 0.000 0.000 0.286 149 S C -0.372 174.331 174.600 0.172 0.000 1.099 149 S CA -0.724 57.582 58.200 0.176 0.000 0.913 149 S CB 2.428 65.752 63.200 0.207 0.000 1.085 149 S HN -0.176 nan 8.310 nan 0.000 0.480 150 T N 4.386 118.991 114.554 0.086 0.000 2.794 150 T HA 0.380 4.730 4.350 0.000 0.000 0.296 150 T C -2.425 172.137 174.700 -0.230 0.000 0.949 150 T CA -0.839 61.239 62.100 -0.036 0.000 1.101 150 T CB 0.364 69.248 68.868 0.027 0.000 0.905 150 T HN 0.245 nan 8.240 nan 0.000 0.516 151 P HA 0.236 nan 4.420 nan 0.000 0.276 151 P C -2.390 174.651 177.300 -0.432 0.000 1.230 151 P CA -1.441 61.034 63.100 -1.043 0.000 0.776 151 P CB -0.090 30.797 31.700 -1.355 0.000 0.888 152 P HA 0.090 nan 4.420 nan 0.000 0.268 152 P C -2.416 174.846 177.300 -0.063 0.000 1.204 152 P CA -1.263 61.775 63.100 -0.103 0.000 0.768 152 P CB -0.596 31.071 31.700 -0.055 0.000 0.842 153 P HA 0.014 nan 4.420 nan 0.000 0.266 153 P C 0.936 178.231 177.300 -0.008 0.000 1.195 153 P CA 0.922 64.029 63.100 0.012 0.000 0.768 153 P CB 0.125 31.826 31.700 0.003 0.000 0.838 154 G N 1.242 110.040 108.800 -0.004 0.000 2.255 154 G HA2 -0.149 3.811 3.960 0.000 0.000 0.196 154 G HA3 -0.149 3.811 3.960 0.000 0.000 0.196 154 G C 0.219 175.106 174.900 -0.022 0.000 0.998 154 G CA -0.215 44.876 45.100 -0.014 0.000 0.656 154 G HN 0.622 nan 8.290 nan 0.000 0.490 155 T N 1.408 115.945 114.554 -0.028 0.000 2.913 155 T HA 0.639 4.989 4.350 0.000 0.000 0.297 155 T C 0.515 175.210 174.700 -0.008 0.000 1.029 155 T CA 0.290 62.353 62.100 -0.062 0.000 1.104 155 T CB 1.359 70.118 68.868 -0.182 0.000 0.964 155 T HN 0.443 nan 8.240 nan 0.000 0.532 156 R N 0.521 121.002 120.500 -0.032 0.000 2.892 156 R HA 0.741 5.081 4.340 0.000 0.000 0.265 156 R C -1.382 174.908 176.300 -0.017 0.000 1.025 156 R CA -0.782 55.312 56.100 -0.010 0.000 0.982 156 R CB 1.759 32.047 30.300 -0.020 0.000 1.185 156 R HN 0.376 nan 8.270 nan 0.000 0.484 157 V N 1.629 121.551 119.914 0.014 0.000 2.376 157 V HA 0.474 4.594 4.120 0.000 0.000 0.287 157 V C -0.418 175.716 176.094 0.067 0.000 1.015 157 V CA -0.755 61.570 62.300 0.042 0.000 0.834 157 V CB 1.344 33.227 31.823 0.099 0.000 1.001 157 V HN 0.576 nan 8.190 nan 0.000 0.428 158 R N 3.301 123.840 120.500 0.066 0.000 2.540 158 R HA 0.849 5.189 4.340 0.000 0.000 0.287 158 R C -0.541 175.813 176.300 0.090 0.000 0.980 158 R CA -0.336 55.801 56.100 0.063 0.000 0.966 158 R CB 1.755 32.074 30.300 0.032 0.000 1.106 158 R HN 0.802 nan 8.270 nan 0.000 0.480 159 A N 5.022 127.878 122.820 0.061 0.000 2.356 159 A HA 0.598 4.918 4.320 0.000 0.000 0.310 159 A C -1.062 176.503 177.584 -0.031 0.000 1.075 159 A CA -0.769 51.248 52.037 -0.033 0.000 0.746 159 A CB 1.465 20.333 19.000 -0.220 0.000 1.221 159 A HN 0.808 nan 8.150 nan 0.000 0.443 160 M N 2.654 122.221 119.600 -0.055 0.000 2.421 160 M HA 0.694 5.174 4.480 0.000 0.000 0.287 160 M C -1.235 175.015 176.300 -0.082 0.000 1.183 160 M CA -0.496 54.786 55.300 -0.031 0.000 0.916 160 M CB 2.022 34.617 32.600 -0.009 0.000 1.701 160 M HN 0.950 nan 8.290 nan 0.000 0.470 161 A N 5.118 127.889 122.820 -0.081 0.000 2.305 161 A HA 0.865 5.185 4.320 0.000 0.000 0.322 161 A C -0.889 176.574 177.584 -0.203 0.000 1.187 161 A CA -0.740 51.212 52.037 -0.142 0.000 0.825 161 A CB 0.545 19.477 19.000 -0.114 0.000 1.164 161 A HN 0.928 nan 8.150 nan 0.000 0.498 162 I N -1.715 118.716 120.570 -0.231 0.000 2.865 162 I HA 0.595 4.765 4.170 0.000 0.000 0.302 162 I C -1.184 174.770 176.117 -0.271 0.000 1.140 162 I CA -1.120 60.041 61.300 -0.232 0.000 1.021 162 I CB 1.647 39.591 38.000 -0.093 0.000 1.233 162 I HN 0.605 nan 8.210 nan 0.000 0.427 163 Y N 2.334 122.628 120.300 -0.009 0.000 2.411 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.333 163 Y C 1.467 177.373 175.900 0.010 0.000 1.186 163 Y CA 0.100 58.202 58.100 0.003 0.000 1.381 163 Y CB 1.269 39.756 38.460 0.046 0.000 1.273 163 Y HN 0.660 nan 8.280 nan 0.000 0.546 164 K N 1.412 121.920 120.400 0.179 0.000 2.137 164 K HA -0.027 4.293 4.320 0.000 0.000 0.202 164 K C -0.078 176.582 176.600 0.100 0.000 1.052 164 K CA 0.515 56.858 56.287 0.093 0.000 0.961 164 K CB 0.165 32.694 32.500 0.048 0.000 0.741 164 K HN 0.701 nan 8.250 nan 0.000 0.452 165 Q N 1.028 120.912 119.800 0.140 0.000 2.337 165 Q HA -0.017 4.323 4.340 0.000 0.000 0.270 165 Q C 1.044 177.079 176.000 0.057 0.000 1.002 165 Q CA 0.102 55.961 55.803 0.093 0.000 0.888 165 Q CB 1.442 30.258 28.738 0.130 0.000 1.222 165 Q HN 0.344 nan 8.270 nan 0.000 0.400 166 S N 1.964 117.668 115.700 0.006 0.000 2.370 166 S HA -0.264 4.206 4.470 0.000 0.000 0.226 166 S C 1.566 176.131 174.600 -0.057 0.000 1.033 166 S CA 1.362 59.555 58.200 -0.012 0.000 1.011 166 S CB -0.196 62.993 63.200 -0.019 0.000 0.852 166 S HN 0.767 nan 8.310 nan 0.000 0.457 167 Q N 1.040 120.747 119.800 -0.154 0.000 2.364 167 Q HA -0.148 4.193 4.340 0.000 0.000 0.209 167 Q C 0.979 176.754 176.000 -0.376 0.000 0.977 167 Q CA 1.449 57.078 55.803 -0.291 0.000 0.885 167 Q CB -0.719 27.771 28.738 -0.414 0.000 0.941 167 Q HN 0.781 nan 8.270 nan 0.000 0.464 168 H N -0.719 118.334 119.070 -0.028 0.000 2.986 168 H HA 0.316 4.872 4.556 0.000 0.000 0.267 168 H C 1.873 177.255 175.328 0.091 0.000 1.072 168 H CA -0.010 56.009 56.048 -0.048 0.000 1.202 168 H CB 0.253 29.869 29.762 -0.244 0.000 1.535 168 H HN 0.155 nan 8.280 nan 0.000 0.522 169 M N 0.927 120.641 119.600 0.190 0.000 2.146 169 M HA -0.183 4.297 4.480 0.000 0.000 0.256 169 M C 2.226 178.613 176.300 0.145 0.000 1.075 169 M CA 2.450 57.850 55.300 0.166 0.000 1.082 169 M CB -0.679 31.972 32.600 0.086 0.000 1.355 169 M HN 0.234 nan 8.290 nan 0.000 0.402 170 T N -2.622 112.000 114.554 0.113 0.000 3.035 170 T HA 0.017 4.367 4.350 0.000 0.000 0.268 170 T C 0.754 175.528 174.700 0.124 0.000 1.109 170 T CA 0.380 62.536 62.100 0.093 0.000 1.119 170 T CB -0.174 68.732 68.868 0.064 0.000 0.900 170 T HN 0.197 nan 8.240 nan 0.000 0.503 171 E N 1.693 122.006 120.200 0.187 0.000 2.338 171 E HA 0.296 4.647 4.350 0.000 0.000 0.272 171 E C -0.372 176.374 176.600 0.243 0.000 1.029 171 E CA -0.258 56.268 56.400 0.210 0.000 0.872 171 E CB 1.664 31.479 29.700 0.191 0.000 1.015 171 E HN 0.131 nan 8.360 nan 0.000 0.417 172 V N 3.749 123.744 119.914 0.134 0.000 2.555 172 V HA 0.013 4.133 4.120 0.000 0.000 0.286 172 V C 0.313 176.427 176.094 0.033 0.000 1.044 172 V CA -0.413 61.898 62.300 0.019 0.000 1.026 172 V CB 1.215 32.997 31.823 -0.069 0.000 0.981 172 V HN 0.335 nan 8.190 nan 0.000 0.480 173 V N 7.527 127.343 119.914 -0.163 0.000 2.455 173 V HA 0.464 4.584 4.120 0.000 0.000 0.273 173 V C 0.440 176.466 176.094 -0.113 0.000 1.045 173 V CA -0.258 61.893 62.300 -0.249 0.000 0.976 173 V CB 0.220 31.765 31.823 -0.464 0.000 0.993 173 V HN 1.049 nan 8.190 nan 0.000 0.475 174 R N 3.528 124.037 120.500 0.016 0.000 2.831 174 R HA 0.672 5.012 4.340 0.000 0.000 0.266 174 R C -0.658 175.705 176.300 0.105 0.000 1.051 174 R CA -1.238 54.910 56.100 0.080 0.000 0.943 174 R CB 1.725 32.090 30.300 0.107 0.000 1.228 174 R HN 0.464 nan 8.270 nan 0.000 0.467 175 R N 0.727 121.294 120.500 0.113 0.000 2.491 175 R HA 0.150 4.490 4.340 0.000 0.000 0.283 175 R C 0.173 176.542 176.300 0.114 0.000 1.072 175 R CA -0.175 55.991 56.100 0.109 0.000 1.048 175 R CB 0.295 30.648 30.300 0.088 0.000 0.983 175 R HN 0.778 nan 8.270 nan 0.000 0.450 176 C N 4.263 123.649 119.300 0.144 0.000 2.689 176 C HA 0.281 4.741 4.460 0.000 0.000 0.409 176 C C -1.252 173.803 174.990 0.108 0.000 1.293 176 C CA -1.511 57.584 59.018 0.128 0.000 2.136 176 C CB 0.639 28.474 27.740 0.157 0.000 2.719 176 C HN 0.703 nan 8.230 nan 0.000 0.644 177 P HA -0.180 nan 4.420 nan 0.000 0.215 177 P C 1.670 179.015 177.300 0.074 0.000 1.153 177 P CA 1.973 65.112 63.100 0.065 0.000 0.853 177 P CB -0.420 31.311 31.700 0.051 0.000 0.788 178 H N -0.957 118.089 119.070 -0.040 0.000 2.319 178 H HA -0.201 4.355 4.556 0.000 0.000 0.297 178 H C 1.497 176.738 175.328 -0.144 0.000 1.097 178 H CA 1.755 57.730 56.048 -0.121 0.000 1.285 178 H CB -0.249 29.384 29.762 -0.215 0.000 1.368 178 H HN 0.264 nan 8.280 nan 0.000 0.495 179 H N -0.286 118.668 119.070 -0.195 0.000 2.535 179 H HA 0.020 4.576 4.556 0.000 0.000 0.273 179 H C 2.101 177.362 175.328 -0.112 0.000 0.983 179 H CA 0.579 56.481 56.048 -0.243 0.000 1.238 179 H CB 0.393 30.073 29.762 -0.136 0.000 1.412 179 H HN 0.534 nan 8.280 nan 0.000 0.562 180 E N 0.951 121.176 120.200 0.043 0.000 2.150 180 E HA -0.071 4.279 4.350 0.000 0.000 0.193 180 E C 0.604 177.206 176.600 0.004 0.000 0.985 180 E CA 0.511 56.926 56.400 0.026 0.000 0.814 180 E CB 0.153 29.868 29.700 0.025 0.000 0.752 180 E HN 0.389 nan 8.360 nan 0.000 0.466 181 R N 0.519 121.014 120.500 -0.009 0.000 4.496 181 R HA 0.219 4.559 4.340 0.000 0.000 0.211 181 R C -0.980 175.301 176.300 -0.030 0.000 1.738 181 R CA -0.177 55.919 56.100 -0.007 0.000 1.528 181 R CB -0.218 30.094 30.300 0.020 0.000 1.414 181 R HN 0.000 nan 8.270 nan 0.000 0.812 182 C N -0.651 118.636 119.300 -0.021 0.000 2.811 182 C HA 0.108 4.568 4.460 0.000 0.000 0.352 182 C C 1.383 176.371 174.990 -0.002 0.000 1.098 182 C CA -0.675 58.334 59.018 -0.014 0.000 1.295 182 C CB 2.204 29.938 27.740 -0.010 0.000 1.758 182 C HN 0.634 nan 8.230 nan 0.000 0.488 183 S N 1.247 116.947 115.700 0.000 0.000 2.584 183 S HA -0.142 4.328 4.470 0.000 0.000 0.240 183 S C 1.221 175.818 174.600 -0.004 0.000 0.975 183 S CA 1.442 59.641 58.200 -0.002 0.000 0.949 183 S CB -0.439 62.762 63.200 0.001 0.000 0.761 183 S HN 0.970 nan 8.310 nan 0.000 0.536 184 D N 0.746 121.145 120.400 -0.002 0.000 2.403 184 D HA -0.045 4.595 4.640 0.000 0.000 0.227 184 D C 0.122 176.412 176.300 -0.018 0.000 0.995 184 D CA 0.194 54.191 54.000 -0.005 0.000 0.928 184 D CB -0.380 40.418 40.800 -0.004 0.000 0.887 184 D HN 0.033 nan 8.370 nan 0.000 0.529 185 S N 1.626 117.312 115.700 -0.024 0.000 2.507 185 S HA 0.001 4.471 4.470 0.000 0.000 0.299 185 S C 0.457 175.034 174.600 -0.039 0.000 1.214 185 S CA -0.212 57.964 58.200 -0.041 0.000 1.137 185 S CB 0.299 63.473 63.200 -0.044 0.000 1.009 185 S HN 0.381 nan 8.310 nan 0.000 0.512 186 D N 2.311 122.684 120.400 -0.044 0.000 2.395 186 D HA 0.118 4.758 4.640 0.000 0.000 0.250 186 D C 1.407 177.685 176.300 -0.037 0.000 1.203 186 D CA 0.469 54.450 54.000 -0.032 0.000 0.872 186 D CB -0.751 40.035 40.800 -0.022 0.000 0.941 186 D HN 0.668 nan 8.370 nan 0.000 0.504 187 G N 0.665 109.436 108.800 -0.048 0.000 2.855 187 G HA2 -0.454 3.507 3.960 0.000 0.000 0.231 187 G HA3 -0.454 3.507 3.960 0.000 0.000 0.231 187 G C 1.138 176.002 174.900 -0.060 0.000 1.242 187 G CA 0.638 45.711 45.100 -0.045 0.000 0.789 187 G HN 0.451 nan 8.290 nan 0.000 0.517 188 L N 1.083 122.275 121.223 -0.053 0.000 2.027 188 L HA 0.344 4.684 4.340 0.000 0.000 0.206 188 L C 2.166 178.912 176.870 -0.208 0.000 1.074 188 L CA 1.110 55.929 54.840 -0.036 0.000 0.745 188 L CB -0.504 41.589 42.059 0.056 0.000 0.898 188 L HN 0.569 nan 8.230 nan 0.000 0.433 189 A N 0.235 122.831 122.820 -0.374 0.000 2.320 189 A HA 0.454 4.775 4.320 0.000 0.000 0.287 189 A C -2.283 175.000 177.584 -0.502 0.000 1.181 189 A CA -1.329 50.198 52.037 -0.850 0.000 0.831 189 A CB -0.184 18.416 19.000 -0.666 0.000 1.102 189 A HN -0.049 nan 8.150 nan 0.000 0.513 190 P HA 0.082 nan 4.420 nan 0.000 0.264 190 P C -1.732 175.510 177.300 -0.098 0.000 1.193 190 P CA -0.935 62.069 63.100 -0.160 0.000 0.763 190 P CB 0.441 32.149 31.700 0.013 0.000 0.810 191 P HA -0.215 nan 4.420 nan 0.000 0.226 191 P C 0.886 178.169 177.300 -0.029 0.000 1.146 191 P CA 1.366 64.439 63.100 -0.046 0.000 0.773 191 P CB 0.056 31.736 31.700 -0.033 0.000 0.772 192 Q N -1.323 118.438 119.800 -0.065 0.000 2.398 192 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 192 Q C 0.530 176.454 176.000 -0.125 0.000 0.932 192 Q CA 0.492 56.237 55.803 -0.097 0.000 0.916 192 Q CB -0.807 27.834 28.738 -0.161 0.000 1.024 192 Q HN 0.418 nan 8.270 nan 0.000 0.504 193 H N 1.484 120.476 119.070 -0.130 0.000 2.899 193 H HA 0.029 4.585 4.556 0.000 0.000 0.303 193 H C 0.980 176.336 175.328 0.046 0.000 1.042 193 H CA -0.062 55.973 56.048 -0.022 0.000 1.479 193 H CB 1.764 31.497 29.762 -0.048 0.000 1.493 193 H HN 0.132 nan 8.280 nan 0.000 0.534 194 L N 5.307 126.643 121.223 0.189 0.000 1.988 194 L HA -0.007 4.333 4.340 0.000 0.000 0.207 194 L C 0.735 177.665 176.870 0.101 0.000 1.071 194 L CA 1.622 56.544 54.840 0.136 0.000 0.744 194 L CB 0.037 42.173 42.059 0.129 0.000 0.893 194 L HN 0.482 nan 8.230 nan 0.000 0.433 195 I N 0.765 121.391 120.570 0.093 0.000 2.365 195 I HA 0.245 4.415 4.170 0.000 0.000 0.291 195 I C 0.062 176.260 176.117 0.134 0.000 1.004 195 I CA -0.222 61.053 61.300 -0.043 0.000 1.311 195 I CB 0.744 38.659 38.000 -0.141 0.000 1.401 195 I HN 0.179 nan 8.210 nan 0.000 0.491 196 R N 4.282 124.846 120.500 0.107 0.000 2.888 196 R HA 0.797 5.137 4.340 0.000 0.000 0.266 196 R C -1.409 175.006 176.300 0.190 0.000 1.020 196 R CA -1.006 55.230 56.100 0.228 0.000 0.963 196 R CB 2.698 33.085 30.300 0.146 0.000 1.197 196 R HN 0.303 nan 8.270 nan 0.000 0.481 197 V N 1.749 121.751 119.914 0.146 0.000 2.487 197 V HA 0.234 4.354 4.120 0.000 0.000 0.298 197 V C -0.207 175.893 176.094 0.010 0.000 1.028 197 V CA -0.689 61.609 62.300 -0.004 0.000 0.860 197 V CB 1.548 33.296 31.823 -0.125 0.000 0.991 197 V HN 0.827 nan 8.190 nan 0.000 0.427 198 E N 3.163 123.360 120.200 -0.004 0.000 2.232 198 E HA 0.723 5.073 4.350 0.000 0.000 0.264 198 E C 0.840 177.422 176.600 -0.030 0.000 0.973 198 E CA -0.146 56.251 56.400 -0.006 0.000 0.849 198 E CB 1.818 31.513 29.700 -0.008 0.000 1.198 198 E HN 0.908 nan 8.360 nan 0.000 0.407 199 G N 1.266 110.039 108.800 -0.045 0.000 2.267 199 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 199 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 199 G C 0.022 174.896 174.900 -0.043 0.000 0.998 199 G CA 0.367 45.434 45.100 -0.055 0.000 0.620 199 G HN 0.656 nan 8.290 nan 0.000 0.529 200 N N 0.149 118.822 118.700 -0.044 0.000 2.372 200 N HA 0.563 5.303 4.740 0.000 0.000 0.285 200 N C 0.878 176.364 175.510 -0.041 0.000 1.008 200 N CA -0.632 52.385 53.050 -0.054 0.000 0.880 200 N CB 1.445 39.884 38.487 -0.081 0.000 1.239 200 N HN 0.008 nan 8.380 nan 0.000 0.484 201 L N 3.168 124.367 121.223 -0.039 0.000 2.607 201 L HA 0.324 4.664 4.340 0.000 0.000 0.228 201 L C 1.578 178.431 176.870 -0.028 0.000 1.123 201 L CA 0.407 55.232 54.840 -0.026 0.000 0.890 201 L CB -0.027 42.017 42.059 -0.025 0.000 1.103 201 L HN 0.416 nan 8.230 nan 0.000 0.468 202 R N -0.366 120.107 120.500 -0.044 0.000 2.466 202 R HA 0.256 4.596 4.340 0.000 0.000 0.279 202 R C 0.227 176.486 176.300 -0.068 0.000 0.976 202 R CA -0.197 55.874 56.100 -0.049 0.000 1.081 202 R CB 0.551 30.819 30.300 -0.054 0.000 1.215 202 R HN 0.140 nan 8.270 nan 0.000 0.546 203 V N 1.470 121.335 119.914 -0.081 0.000 2.740 203 V HA 0.048 4.168 4.120 0.000 0.000 0.303 203 V C -0.202 175.788 176.094 -0.173 0.000 1.054 203 V CA 0.230 62.434 62.300 -0.159 0.000 1.106 203 V CB 1.061 32.773 31.823 -0.185 0.000 0.957 203 V HN 0.251 nan 8.190 nan 0.000 0.486 204 E N 4.471 124.503 120.200 -0.279 0.000 2.256 204 E HA 0.471 4.821 4.350 0.000 0.000 0.267 204 E C -1.924 174.414 176.600 -0.437 0.000 0.892 204 E CA -0.583 55.694 56.400 -0.204 0.000 0.775 204 E CB 2.386 32.023 29.700 -0.105 0.000 1.207 204 E HN 0.755 nan 8.360 nan 0.000 0.420 205 Y N 1.252 121.490 120.300 -0.103 0.000 2.341 205 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 205 Y C -0.480 175.392 175.900 -0.047 0.000 0.965 205 Y CA -0.692 57.297 58.100 -0.186 0.000 1.108 205 Y CB 1.204 39.425 38.460 -0.398 0.000 1.180 205 Y HN 0.309 nan 8.280 nan 0.000 0.458 206 L N 3.675 124.979 121.223 0.136 0.000 2.296 206 L HA 0.391 4.731 4.340 0.000 0.000 0.286 206 L C 0.210 177.263 176.870 0.306 0.000 1.023 206 L CA 0.087 55.032 54.840 0.175 0.000 0.812 206 L CB 0.906 43.032 42.059 0.111 0.000 1.223 206 L HN 0.675 nan 8.230 nan 0.000 0.421 207 D N 2.749 123.299 120.400 0.250 0.000 2.559 207 D HA -0.009 4.631 4.640 0.000 0.000 0.234 207 D C -0.351 176.088 176.300 0.231 0.000 1.226 207 D CA -0.120 54.050 54.000 0.284 0.000 0.830 207 D CB 0.276 41.206 40.800 0.216 0.000 1.028 207 D HN 0.562 nan 8.370 nan 0.000 0.492 208 D N 1.881 122.376 120.400 0.157 0.000 8.123 208 D HA -0.243 4.397 4.640 0.000 0.000 0.129 208 D C 1.586 177.890 176.300 0.007 0.000 1.103 208 D CA 0.535 54.572 54.000 0.062 0.000 0.894 208 D CB 0.366 41.182 40.800 0.026 0.000 1.688 208 D HN 0.470 nan 8.370 nan 0.000 0.961 209 R N 3.185 123.675 120.500 -0.016 0.000 2.152 209 R HA -0.160 4.180 4.340 0.000 0.000 0.232 209 R C 1.339 177.449 176.300 -0.316 0.000 1.117 209 R CA 1.717 57.788 56.100 -0.048 0.000 0.981 209 R CB -0.176 30.125 30.300 0.003 0.000 0.870 209 R HN 0.319 nan 8.270 nan 0.000 0.451 210 N N -0.135 118.359 118.700 -0.343 0.000 2.368 210 N HA -0.067 4.673 4.740 0.000 0.000 0.178 210 N C 1.537 176.622 175.510 -0.709 0.000 1.021 210 N CA 1.533 54.305 53.050 -0.463 0.000 0.875 210 N CB 0.305 38.655 38.487 -0.229 0.000 1.020 210 N HN 0.416 nan 8.380 nan 0.000 0.433 211 T N -2.739 111.529 114.554 -0.477 0.000 3.009 211 T HA 0.103 4.453 4.350 0.000 0.000 0.258 211 T C 0.657 175.213 174.700 -0.239 0.000 1.063 211 T CA 0.442 62.347 62.100 -0.324 0.000 1.139 211 T CB -0.326 68.471 68.868 -0.120 0.000 0.890 211 T HN 0.323 nan 8.240 nan 0.000 0.471 212 F N 0.136 120.092 119.950 0.010 0.000 2.582 212 F HA -0.160 4.367 4.527 0.000 0.000 0.350 212 F C 0.584 176.340 175.800 -0.072 0.000 0.615 212 F CA -0.414 57.587 58.000 0.001 0.000 1.488 212 F CB -1.256 37.738 39.000 -0.010 0.000 1.958 212 F HN 0.131 nan 8.300 nan 0.000 0.294 213 R N 0.830 121.368 120.500 0.064 0.000 2.500 213 R HA 0.482 4.822 4.340 0.000 0.000 0.275 213 R C -0.051 176.281 176.300 0.054 0.000 1.051 213 R CA -0.334 55.730 56.100 -0.060 0.000 1.088 213 R CB 0.604 30.890 30.300 -0.023 0.000 1.063 213 R HN 0.375 nan 8.270 nan 0.000 0.511 214 H N -0.441 118.651 119.070 0.037 0.000 2.502 214 H HA 0.380 4.937 4.556 0.000 0.000 0.338 214 H C 0.020 175.462 175.328 0.190 0.000 1.155 214 H CA -0.653 55.457 56.048 0.102 0.000 1.237 214 H CB 1.725 31.387 29.762 -0.166 0.000 1.534 214 H HN 0.681 nan 8.280 nan 0.000 0.523 215 S N 1.064 117.026 115.700 0.436 0.000 2.547 215 S HA 0.409 4.879 4.470 0.000 0.000 0.270 215 S C -1.540 173.124 174.600 0.107 0.000 1.150 215 S CA -0.941 57.387 58.200 0.214 0.000 0.850 215 S CB 1.710 64.978 63.200 0.113 0.000 1.118 215 S HN 0.461 nan 8.310 nan 0.000 0.461 216 V N 2.056 121.966 119.914 -0.006 0.000 2.487 216 V HA 0.890 5.010 4.120 0.000 0.000 0.298 216 V C -0.692 175.322 176.094 -0.133 0.000 1.028 216 V CA -0.231 61.922 62.300 -0.245 0.000 0.860 216 V CB 1.172 32.858 31.823 -0.229 0.000 0.991 216 V HN 1.486 nan 8.190 nan 0.000 0.427 217 V N 7.633 127.428 119.914 -0.199 0.000 2.876 217 V HA 0.951 5.071 4.120 0.000 0.000 0.312 217 V C -0.933 175.089 176.094 -0.121 0.000 1.085 217 V CA 0.240 62.485 62.300 -0.092 0.000 0.945 217 V CB 2.249 34.040 31.823 -0.053 0.000 1.017 217 V HN 1.531 nan 8.190 nan 0.000 0.428 218 V N 2.397 122.270 119.914 -0.069 0.000 3.102 218 V HA 0.837 4.957 4.120 0.000 0.000 0.312 218 V C -2.986 173.079 176.094 -0.049 0.000 1.135 218 V CA -2.622 59.631 62.300 -0.080 0.000 1.022 218 V CB 1.748 33.513 31.823 -0.098 0.000 1.056 218 V HN 0.782 nan 8.190 nan 0.000 0.436 219 P HA 0.265 nan 4.420 nan 0.000 0.274 219 P C -1.477 175.806 177.300 -0.029 0.000 1.231 219 P CA 0.056 63.136 63.100 -0.034 0.000 0.790 219 P CB 0.162 31.832 31.700 -0.050 0.000 0.951 220 Y N 1.681 121.919 120.300 -0.103 0.000 2.319 220 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 220 Y C 0.074 175.908 175.900 -0.110 0.000 1.133 220 Y CA 0.066 58.095 58.100 -0.119 0.000 1.265 220 Y CB 0.713 39.077 38.460 -0.159 0.000 1.218 220 Y HN 0.301 nan 8.280 nan 0.000 0.508 221 E N 7.532 127.105 120.200 -1.046 0.000 2.248 221 E HA 0.469 4.819 4.350 0.000 0.000 0.267 221 E C -2.686 173.269 176.600 -1.075 0.000 0.877 221 E CA -2.599 53.356 56.400 -0.742 0.000 0.759 221 E CB 1.883 31.336 29.700 -0.412 0.000 1.182 221 E HN 0.412 nan 8.360 nan 0.000 0.418 222 P HA 0.158 nan 4.420 nan 0.000 0.271 222 P C -2.464 174.676 177.300 -0.267 0.000 1.244 222 P CA -0.885 62.047 63.100 -0.279 0.000 0.793 222 P CB 0.028 31.679 31.700 -0.082 0.000 0.984 223 P HA 0.108 nan 4.420 nan 0.000 0.271 223 P C -0.407 176.802 177.300 -0.151 0.000 1.244 223 P CA 0.120 63.108 63.100 -0.186 0.000 0.793 223 P CB 0.305 31.897 31.700 -0.180 0.000 0.984 224 E N 0.406 120.518 120.200 -0.145 0.000 2.343 224 E HA 0.191 4.541 4.350 0.000 0.000 0.269 224 E C -0.777 175.769 176.600 -0.088 0.000 1.047 224 E CA -0.463 55.872 56.400 -0.108 0.000 0.874 224 E CB 0.214 29.856 29.700 -0.096 0.000 1.033 224 E HN 0.148 nan 8.360 nan 0.000 0.409 225 V N 2.064 121.938 119.914 -0.067 0.000 2.599 225 V HA 0.380 4.500 4.120 0.000 0.000 0.300 225 V C 1.370 177.436 176.094 -0.047 0.000 1.034 225 V CA 0.370 62.639 62.300 -0.051 0.000 1.115 225 V CB 0.113 31.913 31.823 -0.039 0.000 0.934 225 V HN 0.895 nan 8.190 nan 0.000 0.485 226 G N 2.233 111.008 108.800 -0.041 0.000 2.157 226 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 226 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 226 G C 0.193 175.066 174.900 -0.044 0.000 0.979 226 G CA 0.307 45.388 45.100 -0.033 0.000 0.650 226 G HN 1.423 nan 8.290 nan 0.000 0.529 227 S N -0.752 114.904 115.700 -0.073 0.000 2.549 227 S HA 0.602 5.072 4.470 0.000 0.000 0.280 227 S C -0.015 174.481 174.600 -0.173 0.000 1.109 227 S CA -0.156 57.974 58.200 -0.115 0.000 0.905 227 S CB 1.422 64.543 63.200 -0.132 0.000 1.081 227 S HN 0.107 nan 8.310 nan 0.000 0.477 228 D N 1.464 121.700 120.400 -0.273 0.000 2.340 228 D HA 0.212 4.852 4.640 0.000 0.000 0.217 228 D C 0.252 176.090 176.300 -0.770 0.000 1.081 228 D CA 0.338 54.095 54.000 -0.404 0.000 0.842 228 D CB -0.038 40.562 40.800 -0.333 0.000 0.934 228 D HN 0.591 nan 8.370 nan 0.000 0.511 229 C N -1.460 117.423 119.300 -0.695 0.000 3.241 229 C HA 0.495 4.955 4.460 0.000 0.000 0.348 229 C C -0.031 174.704 174.990 -0.426 0.000 1.180 229 C CA -0.913 57.650 59.018 -0.758 0.000 1.273 229 C CB 0.967 27.858 27.740 -1.415 0.000 1.620 229 C HN -0.064 nan 8.230 nan 0.000 0.510 230 T N 2.923 117.291 114.554 -0.309 0.000 2.869 230 T HA 0.552 4.902 4.350 0.000 0.000 0.295 230 T C 0.230 174.796 174.700 -0.223 0.000 0.987 230 T CA 0.404 62.355 62.100 -0.249 0.000 1.109 230 T CB 0.830 69.546 68.868 -0.254 0.000 0.932 230 T HN 0.880 nan 8.240 nan 0.000 0.518 231 T N 3.789 118.209 114.554 -0.223 0.000 2.812 231 T HA 0.563 4.913 4.350 0.000 0.000 0.282 231 T C -0.130 174.378 174.700 -0.320 0.000 0.990 231 T CA -0.467 61.476 62.100 -0.262 0.000 0.960 231 T CB 0.573 69.276 68.868 -0.274 0.000 0.948 231 T HN 0.395 nan 8.240 nan 0.000 0.438 232 I N 2.673 123.036 120.570 -0.345 0.000 2.493 232 I HA 0.370 4.540 4.170 0.000 0.000 0.298 232 I C -0.398 175.374 176.117 -0.575 0.000 0.998 232 I CA -0.941 60.106 61.300 -0.422 0.000 1.137 232 I CB 1.515 39.257 38.000 -0.430 0.000 1.310 232 I HN 0.646 nan 8.210 nan 0.000 0.445 233 H N 5.029 123.902 119.070 -0.329 0.000 2.556 233 H HA 0.405 4.961 4.556 0.000 0.000 0.310 233 H C -1.254 173.912 175.328 -0.270 0.000 1.057 233 H CA -0.214 55.716 56.048 -0.196 0.000 1.264 233 H CB 0.618 30.323 29.762 -0.096 0.000 1.404 233 H HN 0.309 nan 8.280 nan 0.000 0.462 234 Y N 1.327 121.701 120.300 0.124 0.000 2.419 234 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 234 Y C 0.405 176.317 175.900 0.020 0.000 1.162 234 Y CA -0.669 57.449 58.100 0.030 0.000 1.174 234 Y CB 1.224 39.679 38.460 -0.008 0.000 1.228 234 Y HN 0.603 nan 8.280 nan 0.000 0.473 235 N N 1.106 119.857 118.700 0.085 0.000 2.346 235 N HA 0.276 5.016 4.740 0.000 0.000 0.289 235 N C -1.999 173.455 175.510 -0.093 0.000 1.027 235 N CA -0.717 52.369 53.050 0.061 0.000 0.864 235 N CB 1.329 39.857 38.487 0.069 0.000 1.370 235 N HN 0.470 nan 8.380 nan 0.000 0.481 236 Y N 2.399 122.773 120.300 0.123 0.000 2.434 236 Y HA 0.215 4.765 4.550 0.000 0.000 0.341 236 Y C 0.922 176.836 175.900 0.024 0.000 0.965 236 Y CA -0.789 57.358 58.100 0.078 0.000 1.205 236 Y CB 0.934 39.436 38.460 0.070 0.000 1.121 236 Y HN 0.457 nan 8.280 nan 0.000 0.507 237 M N 1.849 121.503 119.600 0.090 0.000 2.691 237 M HA 0.094 4.574 4.480 0.000 0.000 0.227 237 M C -0.403 175.811 176.300 -0.144 0.000 1.120 237 M CA 0.235 55.520 55.300 -0.024 0.000 1.034 237 M CB -1.419 31.167 32.600 -0.024 0.000 1.675 237 M HN 0.518 nan 8.290 nan 0.000 0.514 238 C N -0.382 118.888 119.300 -0.050 0.000 3.288 238 C HA 0.485 4.945 4.460 0.000 0.000 0.318 238 C C -0.044 174.963 174.990 0.028 0.000 1.356 238 C CA -1.352 57.626 59.018 -0.066 0.000 1.359 238 C CB 2.271 30.049 27.740 0.063 0.000 1.688 238 C HN 0.357 nan 8.230 nan 0.000 0.467 239 N N 0.642 119.382 118.700 0.067 0.000 2.508 239 N HA 0.256 4.996 4.740 0.000 0.000 0.285 239 N C 0.769 176.321 175.510 0.069 0.000 1.144 239 N CA -0.145 52.948 53.050 0.071 0.000 0.978 239 N CB 1.500 40.044 38.487 0.095 0.000 1.180 239 N HN 0.650 nan 8.380 nan 0.000 0.484 240 S N -0.022 115.703 115.700 0.040 0.000 2.440 240 S HA -0.136 4.334 4.470 0.000 0.000 0.238 240 S C 1.717 176.347 174.600 0.049 0.000 1.010 240 S CA 1.218 59.439 58.200 0.034 0.000 0.972 240 S CB -0.127 63.074 63.200 0.001 0.000 0.774 240 S HN 0.733 nan 8.310 nan 0.000 0.501 241 S N -0.308 115.427 115.700 0.057 0.000 2.524 241 S HA 0.088 4.558 4.470 0.000 0.000 0.216 241 S C 0.742 175.382 174.600 0.066 0.000 0.987 241 S CA -0.347 57.885 58.200 0.053 0.000 0.909 241 S CB -0.761 62.470 63.200 0.051 0.000 0.781 241 S HN 0.394 nan 8.310 nan 0.000 0.521 242 C N 4.133 123.493 119.300 0.100 0.000 2.250 242 C HA 0.127 4.587 4.460 0.000 0.000 0.405 242 C C 0.803 175.843 174.990 0.084 0.000 1.516 242 C CA -0.240 58.852 59.018 0.124 0.000 1.412 242 C CB -2.148 25.707 27.740 0.192 0.000 2.534 242 C HN 0.666 nan 8.230 nan 0.000 0.621 243 M N 4.339 123.974 119.600 0.058 0.000 2.303 243 M HA 0.399 4.880 4.480 0.000 0.000 0.350 243 M C 1.211 177.534 176.300 0.039 0.000 1.518 243 M CA 1.134 56.451 55.300 0.029 0.000 1.070 243 M CB -0.577 32.029 32.600 0.010 0.000 1.910 243 M HN 0.962 nan 8.290 nan 0.000 0.458 244 G N 2.775 111.592 108.800 0.028 0.000 2.254 244 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 244 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 244 G C 0.358 175.292 174.900 0.057 0.000 1.003 244 G CA 0.155 45.277 45.100 0.036 0.000 0.622 244 G HN 1.228 nan 8.290 nan 0.000 0.507 245 G N -0.650 108.196 108.800 0.077 0.000 3.414 245 G HA2 0.536 4.496 3.960 0.000 0.000 0.196 245 G HA3 0.536 4.496 3.960 0.000 0.000 0.196 245 G C 1.355 176.329 174.900 0.124 0.000 1.486 245 G CA 0.478 45.643 45.100 0.108 0.000 0.811 245 G HN 0.221 nan 8.290 nan 0.000 0.704 246 M N 0.037 119.729 119.600 0.154 0.000 2.202 246 M HA -0.052 4.429 4.480 0.000 0.000 0.262 246 M C 1.144 177.485 176.300 0.069 0.000 1.063 246 M CA 1.254 56.681 55.300 0.211 0.000 1.097 246 M CB -0.310 32.395 32.600 0.174 0.000 1.382 246 M HN 0.509 nan 8.290 nan 0.000 0.413 247 N N 1.247 119.968 118.700 0.034 0.000 2.714 247 N HA -0.237 4.503 4.740 0.000 0.000 0.252 247 N C -0.215 175.270 175.510 -0.041 0.000 1.014 247 N CA 1.281 54.321 53.050 -0.017 0.000 0.735 247 N CB -0.575 37.874 38.487 -0.064 0.000 0.924 247 N HN 0.567 nan 8.380 nan 0.000 0.540 248 R N -3.494 117.004 120.500 -0.004 0.000 3.603 248 R HA -0.233 4.107 4.340 0.000 0.000 0.479 248 R C -0.301 175.991 176.300 -0.013 0.000 0.745 248 R CA 1.476 57.573 56.100 -0.005 0.000 1.476 248 R CB -1.167 29.126 30.300 -0.012 0.000 2.147 248 R HN 0.456 nan 8.270 nan 0.000 0.447 249 R N 2.857 123.329 120.500 -0.047 0.000 2.401 249 R HA 0.180 4.521 4.340 0.000 0.000 0.299 249 R C -2.054 174.313 176.300 0.111 0.000 1.064 249 R CA -1.259 54.817 56.100 -0.039 0.000 1.000 249 R CB 0.333 30.425 30.300 -0.346 0.000 0.973 249 R HN 0.020 nan 8.270 nan 0.000 0.438 250 P HA 0.091 nan 4.420 nan 0.000 0.275 250 P C -0.506 176.850 177.300 0.093 0.000 1.228 250 P CA -0.083 63.049 63.100 0.053 0.000 0.786 250 P CB 0.730 32.436 31.700 0.010 0.000 0.927 251 I N -0.849 119.706 120.570 -0.024 0.000 2.957 251 I HA 0.616 4.786 4.170 0.000 0.000 0.310 251 I C -0.956 175.071 176.117 -0.150 0.000 1.063 251 I CA -1.519 59.721 61.300 -0.101 0.000 1.033 251 I CB 1.924 39.807 38.000 -0.195 0.000 1.230 251 I HN 0.088 nan 8.210 nan 0.000 0.447 252 L N 2.079 123.198 121.223 -0.173 0.000 2.362 252 L HA 0.562 4.903 4.340 0.000 0.000 0.271 252 L C -0.542 176.151 176.870 -0.294 0.000 1.002 252 L CA -0.591 54.119 54.840 -0.217 0.000 0.818 252 L CB 2.292 44.269 42.059 -0.137 0.000 1.298 252 L HN 0.682 nan 8.230 nan 0.000 0.420 253 T N 3.606 117.849 114.554 -0.517 0.000 2.767 253 T HA 0.569 4.919 4.350 0.000 0.000 0.284 253 T C -0.102 174.341 174.700 -0.428 0.000 0.973 253 T CA -0.244 61.541 62.100 -0.526 0.000 0.996 253 T CB 0.956 69.326 68.868 -0.831 0.000 0.927 253 T HN 0.257 nan 8.240 nan 0.000 0.456 254 I N 4.406 124.855 120.570 -0.202 0.000 2.339 254 I HA 0.378 4.548 4.170 0.000 0.000 0.290 254 I C -0.421 175.703 176.117 0.012 0.000 0.994 254 I CA -0.916 60.343 61.300 -0.068 0.000 1.191 254 I CB 1.177 39.159 38.000 -0.031 0.000 1.343 254 I HN 0.326 nan 8.210 nan 0.000 0.458 255 I N 5.481 126.130 120.570 0.131 0.000 2.339 255 I HA 0.316 4.486 4.170 0.000 0.000 0.290 255 I C 0.189 176.500 176.117 0.322 0.000 0.994 255 I CA -0.157 61.291 61.300 0.247 0.000 1.191 255 I CB 1.283 39.520 38.000 0.396 0.000 1.343 255 I HN 0.496 nan 8.210 nan 0.000 0.458 256 T N 7.030 121.707 114.554 0.205 0.000 2.829 256 T HA 0.510 4.861 4.350 0.000 0.000 0.280 256 T C -0.419 174.277 174.700 -0.006 0.000 0.999 256 T CA -0.469 61.711 62.100 0.133 0.000 0.983 256 T CB 1.926 70.838 68.868 0.073 0.000 0.968 256 T HN 0.205 nan 8.240 nan 0.000 0.446 257 L N 4.100 125.240 121.223 -0.139 0.000 2.265 257 L HA 0.474 4.814 4.340 0.000 0.000 0.289 257 L C -0.250 176.548 176.870 -0.119 0.000 1.033 257 L CA -0.032 54.629 54.840 -0.299 0.000 0.814 257 L CB 0.559 42.217 42.059 -0.670 0.000 1.203 257 L HN 0.665 nan 8.230 nan 0.000 0.423 258 E N 1.917 122.061 120.200 -0.093 0.000 2.312 258 E HA 0.416 4.766 4.350 0.000 0.000 0.267 258 E C -1.274 175.296 176.600 -0.049 0.000 0.894 258 E CA -1.004 55.370 56.400 -0.043 0.000 0.773 258 E CB 1.678 31.363 29.700 -0.025 0.000 1.241 258 E HN 0.577 nan 8.360 nan 0.000 0.432 259 D N 0.236 120.623 120.400 -0.022 0.000 2.414 259 D HA -0.049 4.591 4.640 0.000 0.000 0.251 259 D C 1.063 177.351 176.300 -0.020 0.000 1.252 259 D CA -0.360 53.627 54.000 -0.021 0.000 0.999 259 D CB 0.410 41.213 40.800 0.004 0.000 1.093 259 D HN 0.374 nan 8.370 nan 0.000 0.515 260 S N -1.067 114.622 115.700 -0.017 0.000 2.442 260 S HA -0.147 4.323 4.470 0.000 0.000 0.236 260 S C 1.369 175.963 174.600 -0.010 0.000 1.007 260 S CA 0.804 58.996 58.200 -0.014 0.000 0.965 260 S CB -0.597 62.595 63.200 -0.012 0.000 0.773 260 S HN 0.370 nan 8.310 nan 0.000 0.504 261 S N 0.416 116.112 115.700 -0.007 0.000 2.597 261 S HA 0.507 4.977 4.470 0.000 0.000 0.224 261 S C 1.438 176.034 174.600 -0.007 0.000 0.955 261 S CA 0.176 58.373 58.200 -0.006 0.000 0.933 261 S CB 0.050 63.248 63.200 -0.003 0.000 0.788 261 S HN 1.022 nan 8.310 nan 0.000 0.488 262 G N 2.306 111.100 108.800 -0.009 0.000 2.205 262 G HA2 -0.253 3.708 3.960 0.000 0.000 0.261 262 G HA3 -0.253 3.708 3.960 0.000 0.000 0.261 262 G C -0.056 174.838 174.900 -0.010 0.000 0.980 262 G CA -0.386 44.708 45.100 -0.010 0.000 0.632 262 G HN 0.499 nan 8.290 nan 0.000 0.533 263 N N 0.608 119.305 118.700 -0.006 0.000 2.458 263 N HA 0.258 4.998 4.740 0.000 0.000 0.258 263 N C 0.486 175.998 175.510 0.003 0.000 1.219 263 N CA -0.073 52.974 53.050 -0.004 0.000 0.902 263 N CB 1.328 39.818 38.487 0.005 0.000 1.076 263 N HN 0.436 nan 8.380 nan 0.000 0.455 264 L N 2.976 124.193 121.223 -0.011 0.000 2.499 264 L HA -0.006 4.334 4.340 0.000 0.000 0.273 264 L C 0.705 177.629 176.870 0.089 0.000 1.195 264 L CA 0.660 55.500 54.840 -0.001 0.000 0.882 264 L CB 0.222 42.222 42.059 -0.099 0.000 1.133 264 L HN 0.560 nan 8.230 nan 0.000 0.483 265 L N 4.447 125.756 121.223 0.143 0.000 2.685 265 L HA 0.523 4.863 4.340 0.000 0.000 0.235 265 L C 0.804 177.870 176.870 0.327 0.000 1.070 265 L CA 0.278 55.254 54.840 0.227 0.000 0.888 265 L CB 0.315 42.464 42.059 0.151 0.000 1.203 265 L HN 0.813 nan 8.230 nan 0.000 0.499 266 G N 0.248 109.226 108.800 0.298 0.000 2.616 266 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 266 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 266 G C -1.957 173.212 174.900 0.448 0.000 1.489 266 G CA -0.507 44.861 45.100 0.447 0.000 0.836 266 G HN -0.086 nan 8.290 nan 0.000 0.527 267 R N 0.612 121.465 120.500 0.589 0.000 2.698 267 R HA 0.658 4.998 4.340 0.000 0.000 0.275 267 R C -1.369 175.137 176.300 0.344 0.000 1.001 267 R CA -0.791 55.579 56.100 0.450 0.000 0.896 267 R CB 1.800 32.255 30.300 0.259 0.000 1.218 267 R HN 0.587 nan 8.270 nan 0.000 0.462 268 N N -0.130 118.720 118.700 0.249 0.000 2.934 268 N HA 0.444 5.184 4.740 0.000 0.000 0.253 268 N C -1.910 173.693 175.510 0.155 0.000 1.466 268 N CA -0.425 52.687 53.050 0.103 0.000 0.858 268 N CB 2.327 40.730 38.487 -0.140 0.000 1.459 268 N HN 0.713 nan 8.380 nan 0.000 0.532 269 S N -0.573 115.237 115.700 0.183 0.000 2.595 269 S HA 0.767 5.238 4.470 0.000 0.000 0.270 269 S C -1.856 172.925 174.600 0.302 0.000 1.145 269 S CA -0.945 57.352 58.200 0.161 0.000 0.825 269 S CB 1.086 64.305 63.200 0.032 0.000 1.107 269 S HN 0.473 nan 8.310 nan 0.000 0.461 270 F N -0.811 119.206 119.950 0.112 0.000 2.608 270 F HA 0.774 5.301 4.527 0.000 0.000 0.309 270 F C -0.576 175.224 175.800 0.000 0.000 1.103 270 F CA -0.949 57.107 58.000 0.094 0.000 0.954 270 F CB 1.111 40.211 39.000 0.167 0.000 1.267 270 F HN 0.881 nan 8.300 nan 0.000 0.444 271 E N 1.885 122.111 120.200 0.044 0.000 2.390 271 E HA 0.567 4.917 4.350 0.000 0.000 0.261 271 E C -1.401 175.130 176.600 -0.115 0.000 1.076 271 E CA -0.479 55.863 56.400 -0.097 0.000 0.905 271 E CB 1.297 30.938 29.700 -0.097 0.000 0.984 271 E HN 0.626 nan 8.360 nan 0.000 0.427 272 V N 3.723 123.497 119.914 -0.234 0.000 2.876 272 V HA 0.496 4.616 4.120 0.000 0.000 0.312 272 V C -0.574 175.298 176.094 -0.370 0.000 1.085 272 V CA -0.878 61.232 62.300 -0.316 0.000 0.945 272 V CB 1.876 33.433 31.823 -0.443 0.000 1.017 272 V HN 0.738 nan 8.190 nan 0.000 0.428 273 R N 2.486 122.721 120.500 -0.441 0.000 2.502 273 R HA 0.719 5.059 4.340 0.000 0.000 0.298 273 R C -2.120 174.052 176.300 -0.215 0.000 1.018 273 R CA -0.379 55.525 56.100 -0.326 0.000 0.899 273 R CB 2.008 32.062 30.300 -0.410 0.000 1.181 273 R HN 0.530 nan 8.270 nan 0.000 0.444 274 V N 5.339 125.172 119.914 -0.135 0.000 2.383 274 V HA 0.462 4.582 4.120 0.000 0.000 0.275 274 V C 0.281 176.384 176.094 0.014 0.000 1.036 274 V CA -0.348 61.919 62.300 -0.055 0.000 0.889 274 V CB 0.556 32.362 31.823 -0.029 0.000 0.985 274 V HN 1.016 nan 8.190 nan 0.000 0.459 275 C N 2.596 121.928 119.300 0.053 0.000 3.336 275 C HA 0.884 5.344 4.460 0.000 0.000 0.339 275 C C 1.425 176.461 174.990 0.077 0.000 1.468 275 C CA -0.152 58.910 59.018 0.073 0.000 1.287 275 C CB 1.248 29.045 27.740 0.095 0.000 1.682 275 C HN 0.836 nan 8.230 nan 0.000 0.451 276 A N -0.698 122.165 122.820 0.071 0.000 1.872 276 A HA 0.146 4.466 4.320 0.000 0.000 0.214 276 A C 1.007 178.627 177.584 0.060 0.000 1.187 276 A CA 1.705 53.780 52.037 0.063 0.000 0.614 276 A CB -0.788 18.245 19.000 0.056 0.000 0.826 276 A HN 1.088 nan 8.150 nan 0.000 0.442 277 C N -0.063 119.273 119.300 0.059 0.000 2.566 277 C HA 0.411 4.871 4.460 0.000 0.000 0.300 277 C C -1.558 173.463 174.990 0.053 0.000 1.147 277 C CA -0.994 58.051 59.018 0.045 0.000 1.644 277 C CB 0.105 27.860 27.740 0.026 0.000 1.691 277 C HN 0.380 nan 8.230 nan 0.000 0.440 278 P HA -0.164 nan 4.420 nan 0.000 0.215 278 P C 1.813 179.095 177.300 -0.030 0.000 1.163 278 P CA 2.172 65.344 63.100 0.118 0.000 0.894 278 P CB 0.160 31.941 31.700 0.135 0.000 0.791 279 G N -0.353 108.422 108.800 -0.041 0.000 2.459 279 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 279 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 279 G C 1.735 176.549 174.900 -0.143 0.000 1.183 279 G CA 1.063 46.103 45.100 -0.099 0.000 0.776 279 G HN 0.212 nan 8.290 nan 0.000 0.552 280 R N 0.321 120.770 120.500 -0.084 0.000 2.080 280 R HA -0.117 4.223 4.340 0.000 0.000 0.236 280 R C 2.095 178.323 176.300 -0.120 0.000 1.137 280 R CA 1.995 58.049 56.100 -0.078 0.000 0.943 280 R CB -0.356 29.925 30.300 -0.031 0.000 0.846 280 R HN 0.222 nan 8.270 nan 0.000 0.431 281 D N -0.378 119.956 120.400 -0.110 0.000 2.219 281 D HA -0.150 4.490 4.640 0.000 0.000 0.205 281 D C 1.863 177.895 176.300 -0.447 0.000 0.970 281 D CA 0.870 54.809 54.000 -0.102 0.000 0.851 281 D CB -0.200 40.680 40.800 0.133 0.000 0.943 281 D HN 0.294 nan 8.370 nan 0.000 0.488 282 R N 0.798 120.760 120.500 -0.895 0.000 2.070 282 R HA -0.049 4.291 4.340 0.000 0.000 0.233 282 R C 2.173 178.134 176.300 -0.565 0.000 1.137 282 R CA 1.039 56.333 56.100 -1.343 0.000 0.945 282 R CB 0.088 29.766 30.300 -1.036 0.000 0.845 282 R HN 0.058 nan 8.270 nan 0.000 0.430 283 R N -0.363 119.933 120.500 -0.341 0.000 2.083 283 R HA -0.102 4.238 4.340 0.000 0.000 0.237 283 R C 2.353 178.568 176.300 -0.141 0.000 1.137 283 R CA 2.207 58.192 56.100 -0.191 0.000 0.951 283 R CB -0.617 29.605 30.300 -0.130 0.000 0.851 283 R HN 0.335 nan 8.270 nan 0.000 0.434 284 T N 0.982 115.461 114.554 -0.126 0.000 2.635 284 T HA -0.197 4.153 4.350 0.000 0.000 0.267 284 T C 1.623 176.294 174.700 -0.049 0.000 1.040 284 T CA 1.657 63.717 62.100 -0.067 0.000 1.156 284 T CB -0.226 68.618 68.868 -0.039 0.000 0.863 284 T HN 0.403 nan 8.240 nan 0.000 0.430 285 E N 0.598 120.769 120.200 -0.050 0.000 2.150 285 E HA -0.109 4.241 4.350 0.000 0.000 0.193 285 E C 2.370 178.964 176.600 -0.010 0.000 0.985 285 E CA 0.788 57.196 56.400 0.014 0.000 0.814 285 E CB -0.051 29.734 29.700 0.141 0.000 0.752 285 E HN 0.609 nan 8.360 nan 0.000 0.466 286 E N 0.576 120.737 120.200 -0.065 0.000 2.106 286 E HA -0.164 4.187 4.350 0.000 0.000 0.192 286 E C 1.903 178.479 176.600 -0.040 0.000 0.984 286 E CA 0.699 57.065 56.400 -0.058 0.000 0.806 286 E CB 0.106 29.749 29.700 -0.095 0.000 0.750 286 E HN 0.243 nan 8.360 nan 0.000 0.458 287 E N 1.133 121.309 120.200 -0.041 0.000 2.072 287 E HA -0.128 4.222 4.350 0.000 0.000 0.191 287 E C 1.501 178.090 176.600 -0.017 0.000 0.985 287 E CA 0.558 56.941 56.400 -0.029 0.000 0.801 287 E CB -0.483 29.200 29.700 -0.029 0.000 0.750 287 E HN 0.236 nan 8.360 nan 0.000 0.452 288 N N 1.100 119.794 118.700 -0.011 0.000 2.659 288 N HA -0.081 4.659 4.740 0.000 0.000 0.194 288 N C 0.878 176.388 175.510 -0.001 0.000 1.140 288 N CA 0.503 53.552 53.050 -0.002 0.000 0.936 288 N CB -0.137 38.354 38.487 0.007 0.000 0.970 288 N HN 0.212 nan 8.380 nan 0.000 0.449 289 L N 0.000 121.220 121.223 -0.005 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502