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 2x0v_1_B DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKLF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRAE YLDDRNTFRH SVVVPCEPPE VGSDCTTIHY NYMCYSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRDSFEVRV 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 0.000 174.629 174.600 0.049 0.000 1.055 95 S CA 0.000 58.258 58.200 0.097 0.000 1.107 95 S CB 0.000 63.274 63.200 0.123 0.000 0.593 96 S N 0.776 116.490 115.700 0.024 0.000 2.573 96 S HA 0.472 4.942 4.470 0.000 0.000 0.277 96 S C 0.047 174.650 174.600 0.005 0.000 1.346 96 S CA -0.608 57.598 58.200 0.008 0.000 1.034 96 S CB 0.220 63.416 63.200 -0.008 0.000 0.879 96 S HN 0.608 nan 8.310 nan 0.000 0.528 97 V N 3.416 123.332 119.914 0.004 0.000 2.350 97 V HA 0.346 4.466 4.120 0.000 0.000 0.276 97 V C -2.022 174.067 176.094 -0.008 0.000 1.028 97 V CA -1.560 60.742 62.300 0.003 0.000 0.860 97 V CB 0.215 32.045 31.823 0.011 0.000 0.990 97 V HN 0.804 nan 8.190 nan 0.000 0.453 98 P HA 0.120 nan 4.420 nan 0.000 0.269 98 P C 0.089 177.381 177.300 -0.013 0.000 1.209 98 P CA 0.158 63.247 63.100 -0.020 0.000 0.776 98 P CB 0.491 32.175 31.700 -0.028 0.000 0.876 99 S N 1.180 116.873 115.700 -0.012 0.000 2.562 99 S HA 0.024 4.494 4.470 0.000 0.000 0.281 99 S C 0.800 175.405 174.600 0.008 0.000 1.333 99 S CA -0.229 57.968 58.200 -0.004 0.000 1.052 99 S CB 0.109 63.301 63.200 -0.013 0.000 0.884 99 S HN 0.578 nan 8.310 nan 0.000 0.506 100 Q N 2.520 122.331 119.800 0.018 0.000 2.159 100 Q HA 0.326 4.666 4.340 0.000 0.000 0.217 100 Q C -0.042 175.993 176.000 0.058 0.000 0.818 100 Q CA -0.446 55.376 55.803 0.031 0.000 1.008 100 Q CB 0.044 28.793 28.738 0.018 0.000 1.148 100 Q HN 0.538 nan 8.270 nan 0.000 0.491 101 K N 2.027 122.462 120.400 0.058 0.000 2.379 101 K HA 0.118 4.438 4.320 0.000 0.000 0.284 101 K C -0.669 176.010 176.600 0.133 0.000 1.044 101 K CA 0.008 56.342 56.287 0.079 0.000 0.974 101 K CB 0.735 33.269 32.500 0.057 0.000 0.962 101 K HN 0.038 nan 8.250 nan 0.000 0.474 102 T N 4.105 118.745 114.554 0.143 0.000 2.908 102 T HA -0.051 4.299 4.350 0.000 0.000 0.301 102 T C -0.883 173.970 174.700 0.256 0.000 1.019 102 T CA 0.535 62.744 62.100 0.182 0.000 1.152 102 T CB -0.032 68.919 68.868 0.138 0.000 0.966 102 T HN 0.462 nan 8.240 nan 0.000 0.540 103 Y N 2.431 122.806 120.300 0.125 0.000 2.317 103 Y HA 0.239 4.789 4.550 0.000 0.000 0.329 103 Y C 0.815 176.818 175.900 0.171 0.000 1.101 103 Y CA -0.773 57.398 58.100 0.119 0.000 1.228 103 Y CB 0.809 39.327 38.460 0.097 0.000 1.123 103 Y HN 0.651 nan 8.280 nan 0.000 0.457 104 Q N 3.914 123.596 119.800 -0.196 0.000 2.167 104 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 104 Q C 1.202 177.024 176.000 -0.297 0.000 0.970 104 Q CA 1.128 56.856 55.803 -0.126 0.000 0.855 104 Q CB 0.078 28.772 28.738 -0.074 0.000 0.911 104 Q HN 1.044 nan 8.270 nan 0.000 0.438 105 G N 0.294 108.567 108.800 -0.879 0.000 2.697 105 G HA2 -0.319 3.641 3.960 0.000 0.000 0.240 105 G HA3 -0.319 3.641 3.960 0.000 0.000 0.240 105 G C 0.502 175.223 174.900 -0.299 0.000 1.346 105 G CA 0.012 44.666 45.100 -0.744 0.000 0.887 105 G HN 0.275 nan 8.290 nan 0.000 0.569 106 S N -0.809 114.736 115.700 -0.257 0.000 2.419 106 S HA -0.059 4.411 4.470 0.000 0.000 0.233 106 S C 1.665 175.994 174.600 -0.452 0.000 1.016 106 S CA 2.328 60.294 58.200 -0.391 0.000 0.974 106 S CB -0.219 62.633 63.200 -0.579 0.000 0.786 106 S HN 0.510 nan 8.310 nan 0.000 0.492 107 Y N 0.660 120.960 120.300 0.000 0.000 2.457 107 Y HA 0.370 4.920 4.550 0.000 0.000 0.263 107 Y C 1.598 177.536 175.900 0.065 0.000 1.164 107 Y CA -0.342 57.780 58.100 0.037 0.000 1.274 107 Y CB -0.291 38.200 38.460 0.051 0.000 1.097 107 Y HN 0.247 nan 8.280 nan 0.000 0.523 108 G N 1.142 110.014 108.800 0.121 0.000 2.298 108 G HA2 -0.342 3.618 3.960 0.000 0.000 0.287 108 G HA3 -0.342 3.618 3.960 0.000 0.000 0.287 108 G C -0.209 174.793 174.900 0.171 0.000 1.075 108 G CA -0.175 44.983 45.100 0.096 0.000 0.960 108 G HN 0.331 nan 8.290 nan 0.000 0.502 109 F N 2.354 122.337 119.950 0.056 0.000 2.456 109 F HA 0.717 5.244 4.527 0.000 0.000 0.358 109 F C 0.701 176.550 175.800 0.082 0.000 1.095 109 F CA -0.648 57.402 58.000 0.084 0.000 1.216 109 F CB 0.645 39.695 39.000 0.084 0.000 1.125 109 F HN 0.588 nan 8.300 nan 0.000 0.549 110 R N 6.261 126.341 120.500 -0.701 0.000 2.690 110 R HA 0.449 4.789 4.340 0.000 0.000 0.269 110 R C -2.198 173.786 176.300 -0.528 0.000 1.037 110 R CA -0.866 54.884 56.100 -0.583 0.000 0.877 110 R CB 0.634 30.818 30.300 -0.193 0.000 1.255 110 R HN 0.761 nan 8.270 nan 0.000 0.467 111 L N 0.174 121.192 121.223 -0.342 0.000 2.454 111 L HA 0.809 5.149 4.340 0.000 0.000 0.256 111 L C 0.783 177.551 176.870 -0.169 0.000 1.136 111 L CA -0.537 54.136 54.840 -0.277 0.000 0.804 111 L CB 1.391 43.284 42.059 -0.277 0.000 1.181 111 L HN 0.948 nan 8.230 nan 0.000 0.469 112 G N 0.072 108.674 108.800 -0.331 0.000 2.696 112 G HA2 0.692 4.652 3.960 0.000 0.000 0.295 112 G HA3 0.692 4.652 3.960 0.000 0.000 0.295 112 G C -1.784 172.693 174.900 -0.705 0.000 1.398 112 G CA -0.351 44.614 45.100 -0.225 0.000 0.920 112 G HN 0.259 nan 8.290 nan 0.000 0.492 113 F N -0.125 119.675 119.950 -0.250 0.000 2.576 113 F HA 0.548 5.075 4.527 0.000 0.000 0.313 113 F C 0.557 176.213 175.800 -0.240 0.000 1.078 113 F CA -0.934 56.877 58.000 -0.314 0.000 0.921 113 F CB 1.996 40.613 39.000 -0.637 0.000 1.232 113 F HN 0.208 nan 8.300 nan 0.000 0.459 114 L N 1.512 122.755 121.223 0.034 0.000 2.476 114 L HA 0.137 4.477 4.340 0.000 0.000 0.264 114 L C -0.490 176.316 176.870 -0.106 0.000 1.224 114 L CA -0.200 54.652 54.840 0.020 0.000 0.821 114 L CB 0.178 42.289 42.059 0.087 0.000 1.101 114 L HN 0.583 nan 8.230 nan 0.000 0.488 115 H N -0.313 118.840 119.070 0.138 0.000 2.690 115 H HA 0.203 4.759 4.556 0.000 0.000 0.280 115 H C 0.239 175.621 175.328 0.090 0.000 1.138 115 H CA -0.247 55.873 56.048 0.120 0.000 1.241 115 H CB 0.837 30.654 29.762 0.093 0.000 1.394 115 H HN 0.445 nan 8.280 nan 0.000 0.489 116 S N 1.944 117.733 115.700 0.147 0.000 2.535 116 S HA 0.278 4.748 4.470 0.000 0.000 0.214 116 S C 1.239 175.886 174.600 0.078 0.000 0.980 116 S CA 0.208 58.471 58.200 0.105 0.000 0.907 116 S CB 0.359 63.614 63.200 0.091 0.000 0.790 116 S HN 1.071 nan 8.310 nan 0.000 0.510 117 G N 1.833 110.680 108.800 0.078 0.000 2.741 117 G HA2 -0.226 3.734 3.960 0.000 0.000 0.222 117 G HA3 -0.226 3.734 3.960 0.000 0.000 0.222 117 G C 0.167 175.071 174.900 0.007 0.000 1.364 117 G CA -0.024 45.101 45.100 0.041 0.000 0.866 117 G HN 0.689 nan 8.290 nan 0.000 0.555 118 T N -2.484 112.061 114.554 -0.015 0.000 3.339 118 T HA 0.732 5.082 4.350 0.000 0.000 0.292 118 T C 0.818 175.497 174.700 -0.035 0.000 1.012 118 T CA 1.274 63.345 62.100 -0.048 0.000 0.937 118 T CB 0.402 69.221 68.868 -0.082 0.000 1.164 118 T HN 2.224 nan 8.240 nan 0.000 0.509 119 A N 1.909 124.722 122.820 -0.012 0.000 2.498 119 A HA 0.380 4.700 4.320 0.000 0.000 0.239 119 A C 1.643 179.223 177.584 -0.006 0.000 1.068 119 A CA -0.035 51.998 52.037 -0.007 0.000 0.766 119 A CB 0.300 19.303 19.000 0.005 0.000 1.003 119 A HN 0.597 nan 8.150 nan 0.000 0.497 120 K N 1.389 121.785 120.400 -0.006 0.000 2.218 120 K HA -0.178 4.142 4.320 0.000 0.000 0.205 120 K C 1.672 178.278 176.600 0.011 0.000 1.046 120 K CA 2.206 58.491 56.287 -0.002 0.000 0.933 120 K CB -0.153 32.346 32.500 -0.002 0.000 0.728 120 K HN 0.782 nan 8.250 nan 0.000 0.454 121 S N -0.301 115.408 115.700 0.014 0.000 2.527 121 S HA 0.030 4.500 4.470 0.000 0.000 0.222 121 S C 0.788 175.406 174.600 0.030 0.000 0.985 121 S CA -0.152 58.062 58.200 0.023 0.000 0.921 121 S CB -0.082 63.130 63.200 0.020 0.000 0.772 121 S HN 0.112 nan 8.310 nan 0.000 0.529 122 V N 3.788 123.718 119.914 0.027 0.000 2.673 122 V HA 0.126 4.246 4.120 0.000 0.000 0.303 122 V C 1.709 177.834 176.094 0.052 0.000 1.046 122 V CA 1.161 63.483 62.300 0.036 0.000 1.126 122 V CB 1.056 32.898 31.823 0.031 0.000 0.934 122 V HN 0.729 nan 8.190 nan 0.000 0.487 123 T N 1.928 116.517 114.554 0.058 0.000 3.037 123 T HA 0.141 4.491 4.350 0.000 0.000 0.252 123 T C 0.427 175.184 174.700 0.095 0.000 1.073 123 T CA 0.459 62.602 62.100 0.072 0.000 1.091 123 T CB -0.016 68.886 68.868 0.057 0.000 0.935 123 T HN 0.697 nan 8.240 nan 0.000 0.488 124 C N 1.306 120.665 119.300 0.097 0.000 2.871 124 C HA 0.736 5.196 4.460 0.000 0.000 0.378 124 C C -1.008 174.060 174.990 0.130 0.000 1.052 124 C CA -0.158 58.937 59.018 0.129 0.000 1.250 124 C CB 0.832 28.651 27.740 0.131 0.000 1.689 124 C HN 0.506 nan 8.230 nan 0.000 0.506 125 T N 4.069 118.722 114.554 0.164 0.000 2.956 125 T HA 0.578 4.928 4.350 0.000 0.000 0.312 125 T C -1.971 172.856 174.700 0.212 0.000 1.151 125 T CA -0.196 61.994 62.100 0.149 0.000 1.024 125 T CB 1.299 70.209 68.868 0.069 0.000 1.140 125 T HN 0.792 nan 8.240 nan 0.000 0.473 126 Y N 3.227 123.528 120.300 0.001 0.000 2.352 126 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 126 Y C -0.085 175.782 175.900 -0.055 0.000 0.992 126 Y CA -0.711 57.317 58.100 -0.119 0.000 1.100 126 Y CB 1.778 40.003 38.460 -0.391 0.000 1.192 126 Y HN 0.544 nan 8.280 nan 0.000 0.458 127 S N 8.272 123.539 115.700 -0.721 0.000 2.423 127 S HA 0.356 4.826 4.470 0.000 0.000 0.317 127 S C -2.065 171.971 174.600 -0.940 0.000 1.065 127 S CA -1.682 56.179 58.200 -0.565 0.000 1.111 127 S CB 0.825 63.937 63.200 -0.148 0.000 0.968 127 S HN 0.653 nan 8.310 nan 0.000 0.474 128 P HA -0.005 nan 4.420 nan 0.000 0.218 128 P C 1.327 178.547 177.300 -0.133 0.000 1.149 128 P CA 1.005 63.965 63.100 -0.234 0.000 0.817 128 P CB 0.087 31.818 31.700 0.052 0.000 0.785 129 A N -0.707 122.043 122.820 -0.116 0.000 1.933 129 A HA -0.112 4.208 4.320 0.000 0.000 0.218 129 A C 1.995 179.547 177.584 -0.054 0.000 1.175 129 A CA 1.392 53.396 52.037 -0.056 0.000 0.628 129 A CB -1.448 17.527 19.000 -0.042 0.000 0.814 129 A HN 0.168 nan 8.150 nan 0.000 0.444 130 L N -1.331 119.835 121.223 -0.095 0.000 2.607 130 L HA 0.113 4.454 4.340 0.000 0.000 0.228 130 L C 0.676 177.502 176.870 -0.074 0.000 1.123 130 L CA 0.127 54.933 54.840 -0.057 0.000 0.890 130 L CB -0.255 41.799 42.059 -0.008 0.000 1.103 130 L HN 0.473 nan 8.230 nan 0.000 0.468 131 N N 2.173 120.799 118.700 -0.125 0.000 2.686 131 N HA -0.270 4.470 4.740 0.000 0.000 0.261 131 N C -0.238 175.265 175.510 -0.012 0.000 1.001 131 N CA 0.851 53.888 53.050 -0.021 0.000 0.764 131 N CB -0.626 37.937 38.487 0.128 0.000 0.898 131 N HN 0.433 nan 8.380 nan 0.000 0.544 132 K N 0.867 121.115 120.400 -0.253 0.000 2.535 132 K HA 0.451 4.771 4.320 0.000 0.000 0.250 132 K C -1.341 175.109 176.600 -0.250 0.000 0.948 132 K CA -0.926 55.239 56.287 -0.204 0.000 0.796 132 K CB 0.870 33.196 32.500 -0.291 0.000 1.216 132 K HN 0.129 nan 8.250 nan 0.000 0.432 133 L N 4.759 125.918 121.223 -0.107 0.000 2.292 133 L HA 0.531 4.871 4.340 0.000 0.000 0.284 133 L C -1.592 175.138 176.870 -0.233 0.000 1.065 133 L CA 0.097 54.920 54.840 -0.028 0.000 0.806 133 L CB 0.457 42.549 42.059 0.056 0.000 1.175 133 L HN 0.493 nan 8.230 nan 0.000 0.431 134 F N 4.505 124.449 119.950 -0.011 0.000 2.444 134 F HA 0.619 5.146 4.527 0.000 0.000 0.342 134 F C 0.178 175.990 175.800 0.021 0.000 1.121 134 F CA -0.579 57.416 58.000 -0.008 0.000 0.997 134 F CB 1.408 40.401 39.000 -0.012 0.000 1.130 134 F HN 0.690 nan 8.300 nan 0.000 0.454 135 C N 0.966 120.363 119.300 0.161 0.000 3.086 135 C HA 0.675 5.135 4.460 0.000 0.000 0.311 135 C C -0.731 174.343 174.990 0.140 0.000 1.260 135 C CA -1.105 57.999 59.018 0.144 0.000 1.426 135 C CB 1.172 28.994 27.740 0.136 0.000 1.826 135 C HN 0.868 nan 8.230 nan 0.000 0.474 136 Q N 0.689 120.569 119.800 0.134 0.000 2.382 136 Q HA 0.440 4.780 4.340 0.000 0.000 0.229 136 Q C -0.260 175.773 176.000 0.055 0.000 1.006 136 Q CA -0.622 55.261 55.803 0.134 0.000 0.916 136 Q CB 0.816 29.628 28.738 0.124 0.000 1.235 136 Q HN 0.716 nan 8.270 nan 0.000 0.512 137 L N 1.543 122.730 121.223 -0.060 0.000 2.584 137 L HA 0.074 4.414 4.340 0.000 0.000 0.272 137 L C 0.384 177.196 176.870 -0.098 0.000 1.195 137 L CA 1.632 56.316 54.840 -0.261 0.000 0.920 137 L CB -0.233 41.429 42.059 -0.662 0.000 1.173 137 L HN 0.853 nan 8.230 nan 0.000 0.489 138 A N 2.630 125.419 122.820 -0.051 0.000 2.945 138 A HA -0.209 4.111 4.320 0.000 0.000 0.263 138 A C 0.837 178.439 177.584 0.030 0.000 1.293 138 A CA 1.345 53.377 52.037 -0.009 0.000 0.944 138 A CB -2.102 16.872 19.000 -0.043 0.000 1.093 138 A HN 0.638 nan 8.150 nan 0.000 0.786 139 K N 0.652 121.084 120.400 0.054 0.000 2.107 139 K HA 0.448 4.768 4.320 0.000 0.000 0.251 139 K C 0.404 177.045 176.600 0.069 0.000 1.012 139 K CA 0.000 56.320 56.287 0.054 0.000 0.920 139 K CB 0.214 32.750 32.500 0.061 0.000 1.033 139 K HN 0.342 nan 8.250 nan 0.000 0.478 140 T N 1.366 115.930 114.554 0.016 0.000 2.867 140 T HA 0.045 4.395 4.350 0.000 0.000 0.297 140 T C -0.007 174.706 174.700 0.021 0.000 0.989 140 T CA 0.073 62.151 62.100 -0.037 0.000 1.159 140 T CB -0.281 68.467 68.868 -0.201 0.000 0.928 140 T HN 0.399 nan 8.240 nan 0.000 0.538 141 C N 7.693 127.059 119.300 0.111 0.000 2.294 141 C HA 0.394 4.854 4.460 0.000 0.000 0.319 141 C C -2.300 172.817 174.990 0.212 0.000 1.164 141 C CA -1.834 57.313 59.018 0.214 0.000 1.497 141 C CB 0.121 28.110 27.740 0.416 0.000 2.061 141 C HN 0.623 nan 8.230 nan 0.000 0.438 142 P HA 0.323 nan 4.420 nan 0.000 0.282 142 P C -0.703 176.651 177.300 0.089 0.000 1.262 142 P CA 0.103 63.319 63.100 0.194 0.000 0.773 142 P CB 0.790 32.571 31.700 0.134 0.000 0.879 143 V N 4.728 124.649 119.914 0.012 0.000 2.483 143 V HA 0.259 4.379 4.120 0.000 0.000 0.297 143 V C 0.086 176.030 176.094 -0.249 0.000 1.027 143 V CA -0.604 61.569 62.300 -0.211 0.000 0.855 143 V CB 1.525 33.358 31.823 0.016 0.000 0.995 143 V HN 0.451 nan 8.190 nan 0.000 0.424 144 Q N 4.305 123.881 119.800 -0.373 0.000 2.259 144 Q HA 0.651 4.991 4.340 0.000 0.000 0.249 144 Q C -1.086 174.720 176.000 -0.322 0.000 0.914 144 Q CA -0.410 55.195 55.803 -0.331 0.000 0.904 144 Q CB 1.960 30.555 28.738 -0.238 0.000 1.213 144 Q HN 0.596 nan 8.270 nan 0.000 0.428 145 L N 2.253 123.261 121.223 -0.358 0.000 2.287 145 L HA 0.469 4.809 4.340 0.000 0.000 0.287 145 L C -1.073 175.578 176.870 -0.365 0.000 1.022 145 L CA -0.615 54.098 54.840 -0.211 0.000 0.814 145 L CB 0.604 42.671 42.059 0.014 0.000 1.217 145 L HN 0.528 nan 8.230 nan 0.000 0.420 146 W N 3.722 124.924 121.300 -0.163 0.000 2.573 146 W HA 0.672 5.332 4.660 0.000 0.000 0.326 146 W C -0.391 176.109 176.519 -0.032 0.000 1.049 146 W CA -0.697 56.590 57.345 -0.098 0.000 1.220 146 W CB 2.051 31.433 29.460 -0.129 0.000 1.373 146 W HN 0.215 nan 8.180 nan 0.000 0.507 147 V N -0.894 119.172 119.914 0.253 0.000 3.007 147 V HA 0.484 4.604 4.120 0.000 0.000 0.311 147 V C -0.057 176.156 176.094 0.198 0.000 1.120 147 V CA -0.834 61.604 62.300 0.231 0.000 0.980 147 V CB 2.353 34.305 31.823 0.214 0.000 1.033 147 V HN 0.548 nan 8.190 nan 0.000 0.429 148 D N 1.555 122.058 120.400 0.170 0.000 2.194 148 D HA 0.096 4.736 4.640 0.000 0.000 0.204 148 D C 0.926 177.302 176.300 0.127 0.000 0.964 148 D CA 1.732 55.808 54.000 0.126 0.000 0.846 148 D CB 0.444 41.296 40.800 0.086 0.000 0.962 148 D HN 0.903 nan 8.370 nan 0.000 0.490 149 S N -1.289 114.515 115.700 0.173 0.000 2.564 149 S HA 0.429 4.899 4.470 0.000 0.000 0.274 149 S C -0.458 174.255 174.600 0.189 0.000 1.124 149 S CA -0.906 57.399 58.200 0.175 0.000 0.869 149 S CB 2.067 65.376 63.200 0.182 0.000 1.105 149 S HN -0.167 nan 8.310 nan 0.000 0.472 150 T N 4.239 118.850 114.554 0.095 0.000 2.799 150 T HA 0.427 4.777 4.350 0.000 0.000 0.296 150 T C -2.225 172.402 174.700 -0.123 0.000 0.947 150 T CA -0.359 61.734 62.100 -0.011 0.000 1.141 150 T CB -0.027 68.830 68.868 -0.018 0.000 0.891 150 T HN 0.511 nan 8.240 nan 0.000 0.533 151 P HA 0.347 nan 4.420 nan 0.000 0.274 151 P C -2.553 174.546 177.300 -0.334 0.000 1.256 151 P CA -1.686 60.946 63.100 -0.780 0.000 0.795 151 P CB -0.497 30.697 31.700 -0.843 0.000 1.038 152 P HA 0.241 nan 4.420 nan 0.000 0.272 152 P C -2.370 174.863 177.300 -0.110 0.000 1.223 152 P CA -1.111 61.921 63.100 -0.114 0.000 0.784 152 P CB -1.165 30.500 31.700 -0.059 0.000 0.923 153 P HA 0.081 nan 4.420 nan 0.000 0.264 153 P C 0.943 178.204 177.300 -0.066 0.000 1.183 153 P CA 1.189 64.249 63.100 -0.067 0.000 0.763 153 P CB 0.063 31.734 31.700 -0.048 0.000 0.807 154 G N 1.289 110.047 108.800 -0.070 0.000 2.213 154 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 154 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 154 G C 0.371 175.225 174.900 -0.077 0.000 0.992 154 G CA -0.025 45.037 45.100 -0.063 0.000 0.632 154 G HN 0.614 nan 8.290 nan 0.000 0.511 155 T N 2.380 116.872 114.554 -0.103 0.000 2.940 155 T HA 0.510 4.860 4.350 0.000 0.000 0.309 155 T C 0.687 175.318 174.700 -0.115 0.000 1.056 155 T CA 0.388 62.411 62.100 -0.127 0.000 1.137 155 T CB 0.830 69.583 68.868 -0.191 0.000 0.976 155 T HN 0.487 nan 8.240 nan 0.000 0.547 156 R N 0.704 121.136 120.500 -0.113 0.000 2.888 156 R HA 0.784 5.124 4.340 0.000 0.000 0.264 156 R C -1.366 174.869 176.300 -0.109 0.000 1.045 156 R CA -0.974 55.068 56.100 -0.098 0.000 0.962 156 R CB 2.150 32.404 30.300 -0.076 0.000 1.210 156 R HN 0.420 nan 8.270 nan 0.000 0.479 157 V N 1.363 121.232 119.914 -0.076 0.000 2.577 157 V HA 0.512 4.632 4.120 0.000 0.000 0.303 157 V C -1.063 175.035 176.094 0.006 0.000 1.042 157 V CA -0.669 61.604 62.300 -0.046 0.000 0.872 157 V CB 1.799 33.623 31.823 0.002 0.000 0.998 157 V HN 0.685 nan 8.190 nan 0.000 0.423 158 R N 5.046 125.552 120.500 0.011 0.000 2.637 158 R HA 0.885 5.225 4.340 0.000 0.000 0.291 158 R C -0.767 175.554 176.300 0.034 0.000 0.963 158 R CA -0.119 55.989 56.100 0.014 0.000 0.901 158 R CB 1.992 32.282 30.300 -0.016 0.000 1.160 158 R HN 0.915 nan 8.270 nan 0.000 0.457 159 A N 4.822 127.642 122.820 0.001 0.000 2.342 159 A HA 0.651 4.971 4.320 0.000 0.000 0.323 159 A C -1.034 176.485 177.584 -0.107 0.000 1.125 159 A CA -0.783 51.191 52.037 -0.105 0.000 0.785 159 A CB 1.530 20.312 19.000 -0.363 0.000 1.221 159 A HN 0.805 nan 8.150 nan 0.000 0.463 160 M N 2.308 121.835 119.600 -0.122 0.000 2.421 160 M HA 0.677 5.157 4.480 0.000 0.000 0.287 160 M C -1.181 175.033 176.300 -0.144 0.000 1.183 160 M CA -0.506 54.727 55.300 -0.111 0.000 0.916 160 M CB 2.040 34.593 32.600 -0.079 0.000 1.701 160 M HN 0.939 nan 8.290 nan 0.000 0.470 161 A N 4.902 127.633 122.820 -0.149 0.000 2.312 161 A HA 0.864 5.184 4.320 0.000 0.000 0.326 161 A C -0.888 176.563 177.584 -0.221 0.000 1.172 161 A CA -0.756 51.172 52.037 -0.182 0.000 0.821 161 A CB 0.609 19.515 19.000 -0.158 0.000 1.166 161 A HN 0.931 nan 8.150 nan 0.000 0.493 162 I N -1.818 118.616 120.570 -0.227 0.000 2.969 162 I HA 0.657 4.827 4.170 0.000 0.000 0.307 162 I C -1.333 174.639 176.117 -0.241 0.000 1.149 162 I CA -1.140 60.029 61.300 -0.218 0.000 1.008 162 I CB 1.556 39.501 38.000 -0.093 0.000 1.232 162 I HN 0.547 nan 8.210 nan 0.000 0.435 163 Y N 2.508 122.801 120.300 -0.013 0.000 2.411 163 Y HA 0.168 4.718 4.550 0.000 0.000 0.333 163 Y C 1.483 177.392 175.900 0.016 0.000 1.186 163 Y CA 0.046 58.151 58.100 0.009 0.000 1.381 163 Y CB 0.885 39.380 38.460 0.058 0.000 1.273 163 Y HN 0.647 nan 8.280 nan 0.000 0.546 164 K N 1.457 121.967 120.400 0.183 0.000 2.116 164 K HA -0.059 4.261 4.320 0.000 0.000 0.203 164 K C -0.153 176.510 176.600 0.105 0.000 1.052 164 K CA 0.715 57.061 56.287 0.097 0.000 0.952 164 K CB 0.150 32.686 32.500 0.060 0.000 0.729 164 K HN 0.738 nan 8.250 nan 0.000 0.446 165 Q N 0.697 120.587 119.800 0.149 0.000 2.314 165 Q HA 0.059 4.399 4.340 0.000 0.000 0.258 165 Q C 0.786 176.814 176.000 0.046 0.000 0.954 165 Q CA -0.379 55.483 55.803 0.097 0.000 0.890 165 Q CB 1.671 30.493 28.738 0.140 0.000 1.210 165 Q HN 0.095 nan 8.270 nan 0.000 0.410 166 S N 2.062 117.759 115.700 -0.005 0.000 2.387 166 S HA -0.258 4.212 4.470 0.000 0.000 0.230 166 S C 1.578 176.131 174.600 -0.078 0.000 1.035 166 S CA 1.895 60.080 58.200 -0.025 0.000 1.014 166 S CB -0.097 63.085 63.200 -0.030 0.000 0.836 166 S HN 0.700 nan 8.310 nan 0.000 0.466 167 Q N -0.380 119.302 119.800 -0.196 0.000 2.364 167 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 167 Q C 0.962 176.713 176.000 -0.416 0.000 0.970 167 Q CA 1.183 56.779 55.803 -0.346 0.000 0.888 167 Q CB -0.264 28.165 28.738 -0.514 0.000 0.951 167 Q HN 0.612 nan 8.270 nan 0.000 0.469 168 H N 0.193 119.242 119.070 -0.034 0.000 3.046 168 H HA 0.202 4.758 4.556 0.000 0.000 0.262 168 H C 1.964 177.339 175.328 0.079 0.000 1.044 168 H CA 0.677 56.683 56.048 -0.071 0.000 1.209 168 H CB 0.174 29.779 29.762 -0.262 0.000 1.507 168 H HN 0.436 nan 8.280 nan 0.000 0.507 169 M N 0.651 120.357 119.600 0.176 0.000 2.267 169 M HA -0.081 4.399 4.480 0.000 0.000 0.263 169 M C 1.813 178.194 176.300 0.134 0.000 1.063 169 M CA 2.050 57.451 55.300 0.169 0.000 1.090 169 M CB -0.854 31.800 32.600 0.091 0.000 1.392 169 M HN -0.014 nan 8.290 nan 0.000 0.422 170 T N -1.986 112.630 114.554 0.103 0.000 3.113 170 T HA 0.086 4.436 4.350 0.000 0.000 0.256 170 T C 0.523 175.287 174.700 0.105 0.000 1.131 170 T CA 0.063 62.212 62.100 0.081 0.000 1.074 170 T CB -0.232 68.667 68.868 0.052 0.000 0.944 170 T HN 0.647 nan 8.240 nan 0.000 0.516 171 E N 1.498 121.797 120.200 0.165 0.000 2.227 171 E HA 0.369 4.719 4.350 0.000 0.000 0.282 171 E C -0.693 176.028 176.600 0.201 0.000 1.015 171 E CA -0.700 55.808 56.400 0.179 0.000 0.823 171 E CB 1.236 31.041 29.700 0.175 0.000 1.081 171 E HN 0.065 nan 8.360 nan 0.000 0.396 172 V N 4.915 124.884 119.914 0.093 0.000 2.540 172 V HA -0.049 4.071 4.120 0.000 0.000 0.297 172 V C 0.175 176.252 176.094 -0.029 0.000 1.024 172 V CA -0.062 62.223 62.300 -0.025 0.000 1.105 172 V CB 0.926 32.692 31.823 -0.096 0.000 0.938 172 V HN 0.484 nan 8.190 nan 0.000 0.482 173 V N 7.917 127.710 119.914 -0.202 0.000 2.470 173 V HA 0.383 4.503 4.120 0.000 0.000 0.276 173 V C 0.497 176.488 176.094 -0.172 0.000 1.040 173 V CA -0.047 62.080 62.300 -0.288 0.000 1.008 173 V CB 0.322 31.842 31.823 -0.504 0.000 0.990 173 V HN 1.063 nan 8.190 nan 0.000 0.477 174 R N 4.040 124.530 120.500 -0.017 0.000 2.817 174 R HA 0.702 5.042 4.340 0.000 0.000 0.268 174 R C -0.699 175.675 176.300 0.123 0.000 1.027 174 R CA -1.218 54.932 56.100 0.083 0.000 0.928 174 R CB 1.757 32.133 30.300 0.127 0.000 1.228 174 R HN 0.418 nan 8.270 nan 0.000 0.469 175 R N 0.238 120.829 120.500 0.152 0.000 2.641 175 R HA 0.182 4.522 4.340 0.000 0.000 0.269 175 R C 0.421 176.812 176.300 0.152 0.000 1.074 175 R CA -0.187 55.999 56.100 0.144 0.000 1.133 175 R CB 0.405 30.784 30.300 0.132 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 0.882 120.294 119.300 0.187 0.000 2.639 176 C HA 0.250 4.710 4.460 0.000 0.000 0.360 176 C C -1.199 173.873 174.990 0.136 0.000 1.351 176 C CA -1.551 57.569 59.018 0.169 0.000 2.408 176 C CB 0.343 28.210 27.740 0.212 0.000 2.517 176 C HN 0.598 nan 8.230 nan 0.000 0.696 177 P HA -0.119 nan 4.420 nan 0.000 0.219 177 P C 1.306 178.652 177.300 0.077 0.000 1.146 177 P CA 1.970 65.118 63.100 0.079 0.000 0.808 177 P CB -0.285 31.455 31.700 0.067 0.000 0.779 178 H N -1.131 117.931 119.070 -0.014 0.000 2.317 178 H HA -0.065 4.491 4.556 0.000 0.000 0.304 178 H C 1.856 177.124 175.328 -0.100 0.000 1.067 178 H CA 1.853 57.844 56.048 -0.095 0.000 1.352 178 H CB -0.771 28.872 29.762 -0.200 0.000 1.398 178 H HN 0.168 nan 8.280 nan 0.000 0.510 179 H N -0.329 118.659 119.070 -0.137 0.000 2.423 179 H HA -0.046 4.510 4.556 0.000 0.000 0.297 179 H C 1.992 177.241 175.328 -0.132 0.000 1.075 179 H CA 1.206 57.134 56.048 -0.199 0.000 1.342 179 H CB 0.139 29.889 29.762 -0.020 0.000 1.395 179 H HN 0.739 nan 8.280 nan 0.000 0.530 180 E N 1.172 121.398 120.200 0.043 0.000 2.338 180 E HA -0.124 4.226 4.350 0.000 0.000 0.197 180 E C 1.292 177.876 176.600 -0.026 0.000 1.007 180 E CA 0.733 57.146 56.400 0.022 0.000 0.849 180 E CB 0.118 29.846 29.700 0.048 0.000 0.774 180 E HN 0.406 nan 8.360 nan 0.000 0.506 181 R N 0.337 120.793 120.500 -0.073 0.000 2.509 181 R HA 0.173 4.513 4.340 0.000 0.000 0.300 181 R C 1.117 177.349 176.300 -0.113 0.000 0.985 181 R CA 0.393 56.447 56.100 -0.076 0.000 1.092 181 R CB 0.510 30.778 30.300 -0.052 0.000 1.237 181 R HN 0.378 nan 8.270 nan 0.000 0.546 182 C N -0.880 118.326 119.300 -0.157 0.000 2.625 182 C HA 0.288 4.748 4.460 0.000 0.000 0.285 182 C C 0.735 175.687 174.990 -0.063 0.000 1.279 182 C CA -0.660 58.269 59.018 -0.148 0.000 1.698 182 C CB -0.855 26.743 27.740 -0.237 0.000 1.821 182 C HN 0.356 nan 8.230 nan 0.000 0.600 183 S N 2.002 117.671 115.700 -0.052 0.000 3.581 183 S HA -0.179 4.291 4.470 0.000 0.000 0.354 183 S C 0.144 174.725 174.600 -0.032 0.000 1.059 183 S CA 1.336 59.513 58.200 -0.038 0.000 1.060 183 S CB -1.663 61.520 63.200 -0.028 0.000 0.908 183 S HN 1.021 nan 8.310 nan 0.000 0.475 184 D N -0.213 120.167 120.400 -0.032 0.000 2.463 184 D HA 0.304 4.944 4.640 0.000 0.000 0.224 184 D C 0.332 176.605 176.300 -0.045 0.000 1.174 184 D CA 0.032 54.017 54.000 -0.025 0.000 0.829 184 D CB 0.160 40.957 40.800 -0.005 0.000 0.993 184 D HN 0.318 nan 8.370 nan 0.000 0.497 185 S N 0.581 116.242 115.700 -0.064 0.000 2.576 185 S HA 0.123 4.593 4.470 0.000 0.000 0.276 185 S C 0.690 175.240 174.600 -0.085 0.000 1.339 185 S CA -0.390 57.752 58.200 -0.098 0.000 1.039 185 S CB 0.821 63.947 63.200 -0.123 0.000 0.902 185 S HN 0.257 nan 8.310 nan 0.000 0.516 186 D N 1.878 122.218 120.400 -0.100 0.000 2.325 186 D HA 0.215 4.855 4.640 0.000 0.000 0.225 186 D C 1.293 177.548 176.300 -0.074 0.000 1.096 186 D CA 0.559 54.517 54.000 -0.070 0.000 0.844 186 D CB -0.592 40.176 40.800 -0.053 0.000 0.925 186 D HN 0.874 nan 8.370 nan 0.000 0.513 187 G N 0.119 108.860 108.800 -0.098 0.000 2.253 187 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 187 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 187 G C 0.653 175.486 174.900 -0.111 0.000 0.998 187 G CA 0.439 45.486 45.100 -0.088 0.000 0.621 187 G HN 0.431 nan 8.290 nan 0.000 0.524 188 L N 0.162 121.295 121.223 -0.149 0.000 2.435 188 L HA 0.642 4.982 4.340 0.000 0.000 0.195 188 L C 1.927 178.506 176.870 -0.485 0.000 1.072 188 L CA 0.888 55.630 54.840 -0.163 0.000 0.833 188 L CB -0.106 41.947 42.059 -0.010 0.000 1.081 188 L HN 0.413 nan 8.230 nan 0.000 0.485 189 A N 1.521 123.878 122.820 -0.773 0.000 2.454 189 A HA 0.390 4.710 4.320 0.000 0.000 0.260 189 A C -2.358 174.788 177.584 -0.731 0.000 1.106 189 A CA -1.102 50.127 52.037 -1.347 0.000 0.780 189 A CB -0.344 18.056 19.000 -0.999 0.000 1.044 189 A HN 0.044 nan 8.150 nan 0.000 0.498 190 P HA 0.137 nan 4.420 nan 0.000 0.269 190 P C -1.975 175.151 177.300 -0.289 0.000 1.209 190 P CA -1.095 61.734 63.100 -0.452 0.000 0.776 190 P CB 0.168 31.561 31.700 -0.511 0.000 0.876 191 P HA -0.139 nan 4.420 nan 0.000 0.222 191 P C 0.963 178.254 177.300 -0.016 0.000 1.147 191 P CA 1.421 64.472 63.100 -0.082 0.000 0.790 191 P CB -0.019 31.645 31.700 -0.060 0.000 0.780 192 Q N -1.959 117.842 119.800 0.002 0.000 2.378 192 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 192 Q C 0.658 176.747 176.000 0.148 0.000 0.954 192 Q CA 0.501 56.354 55.803 0.084 0.000 0.901 192 Q CB -0.571 28.219 28.738 0.087 0.000 0.981 192 Q HN 0.514 nan 8.270 nan 0.000 0.483 193 H N 0.354 119.355 119.070 -0.116 0.000 2.767 193 H HA -0.006 4.550 4.556 0.000 0.000 0.316 193 H C 0.742 176.106 175.328 0.060 0.000 1.059 193 H CA -0.529 55.517 56.048 -0.003 0.000 1.461 193 H CB 1.290 31.032 29.762 -0.033 0.000 1.475 193 H HN 0.115 nan 8.280 nan 0.000 0.531 194 L N 5.191 126.513 121.223 0.164 0.000 2.027 194 L HA -0.002 4.338 4.340 0.000 0.000 0.206 194 L C 0.550 177.446 176.870 0.044 0.000 1.074 194 L CA 1.662 56.559 54.840 0.095 0.000 0.745 194 L CB 0.106 42.213 42.059 0.080 0.000 0.898 194 L HN 0.495 nan 8.230 nan 0.000 0.433 195 I N 0.978 121.561 120.570 0.023 0.000 2.315 195 I HA 0.262 4.432 4.170 0.000 0.000 0.291 195 I C -0.001 176.194 176.117 0.129 0.000 1.006 195 I CA -0.321 60.912 61.300 -0.111 0.000 1.265 195 I CB 0.852 38.708 38.000 -0.240 0.000 1.387 195 I HN 0.111 nan 8.210 nan 0.000 0.475 196 R N 4.442 125.010 120.500 0.114 0.000 2.778 196 R HA 0.695 5.035 4.340 0.000 0.000 0.277 196 R C -1.110 175.335 176.300 0.241 0.000 0.977 196 R CA -0.984 55.283 56.100 0.279 0.000 0.950 196 R CB 2.639 33.045 30.300 0.176 0.000 1.165 196 R HN 0.309 nan 8.270 nan 0.000 0.474 197 V N 1.693 121.736 119.914 0.216 0.000 2.439 197 V HA 0.139 4.259 4.120 0.000 0.000 0.282 197 V C 0.177 176.305 176.094 0.057 0.000 1.039 197 V CA -0.420 61.914 62.300 0.057 0.000 0.913 197 V CB 1.340 33.126 31.823 -0.063 0.000 0.983 197 V HN 0.695 nan 8.190 nan 0.000 0.460 198 E N 3.549 123.764 120.200 0.024 0.000 2.227 198 E HA 0.476 4.827 4.350 0.000 0.000 0.282 198 E C 0.824 177.440 176.600 0.025 0.000 1.015 198 E CA 0.360 56.788 56.400 0.048 0.000 0.823 198 E CB 1.031 30.776 29.700 0.076 0.000 1.081 198 E HN 1.019 nan 8.360 nan 0.000 0.396 199 G N 4.277 113.091 108.800 0.023 0.000 2.272 199 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 199 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 199 G C -0.372 174.511 174.900 -0.028 0.000 1.067 199 G CA 0.438 45.542 45.100 0.006 0.000 0.902 199 G HN 0.541 nan 8.290 nan 0.000 0.500 200 N N -0.382 118.303 118.700 -0.025 0.000 2.594 200 N HA 0.271 5.011 4.740 0.000 0.000 0.280 200 N C 1.117 176.616 175.510 -0.019 0.000 1.156 200 N CA -0.730 52.294 53.050 -0.044 0.000 0.831 200 N CB 0.923 39.361 38.487 -0.082 0.000 1.379 200 N HN 0.035 nan 8.380 nan 0.000 0.536 201 L N 2.086 123.299 121.223 -0.016 0.000 2.622 201 L HA 0.091 4.431 4.340 0.000 0.000 0.233 201 L C 1.693 178.559 176.870 -0.006 0.000 1.156 201 L CA 0.625 55.464 54.840 -0.002 0.000 0.866 201 L CB 0.067 42.122 42.059 -0.007 0.000 0.980 201 L HN 0.317 nan 8.230 nan 0.000 0.448 202 R N 0.092 120.577 120.500 -0.025 0.000 2.334 202 R HA 0.228 4.568 4.340 0.000 0.000 0.216 202 R C 0.836 177.109 176.300 -0.045 0.000 0.905 202 R CA -0.105 55.976 56.100 -0.033 0.000 1.064 202 R CB 0.247 30.520 30.300 -0.045 0.000 1.046 202 R HN 0.147 nan 8.270 nan 0.000 0.508 203 A N 2.130 124.922 122.820 -0.047 0.000 2.540 203 A HA 0.012 4.332 4.320 0.000 0.000 0.239 203 A C -0.212 177.317 177.584 -0.093 0.000 1.061 203 A CA 0.438 52.411 52.037 -0.106 0.000 0.758 203 A CB 0.182 19.120 19.000 -0.102 0.000 0.991 203 A HN 0.220 nan 8.150 nan 0.000 0.502 204 E N 0.479 120.570 120.200 -0.183 0.000 2.238 204 E HA 0.480 4.830 4.350 0.000 0.000 0.267 204 E C -1.787 174.668 176.600 -0.242 0.000 0.887 204 E CA -0.322 56.018 56.400 -0.099 0.000 0.769 204 E CB 1.793 31.465 29.700 -0.047 0.000 1.187 204 E HN 0.658 nan 8.360 nan 0.000 0.416 205 Y N 1.452 121.738 120.300 -0.023 0.000 2.352 205 Y HA 0.377 4.927 4.550 0.000 0.000 0.339 205 Y C -0.467 175.458 175.900 0.043 0.000 0.992 205 Y CA -0.986 57.107 58.100 -0.011 0.000 1.100 205 Y CB 1.285 39.610 38.460 -0.225 0.000 1.192 205 Y HN 0.337 nan 8.280 nan 0.000 0.458 206 L N 4.364 125.750 121.223 0.272 0.000 2.322 206 L HA 0.529 4.869 4.340 0.000 0.000 0.281 206 L C -1.120 175.931 176.870 0.302 0.000 1.014 206 L CA -0.507 54.458 54.840 0.208 0.000 0.815 206 L CB 1.155 43.281 42.059 0.112 0.000 1.247 206 L HN 0.513 nan 8.230 nan 0.000 0.421 207 D N 4.016 124.559 120.400 0.238 0.000 2.412 207 D HA 0.129 4.769 4.640 0.000 0.000 0.224 207 D C -0.700 175.690 176.300 0.150 0.000 1.093 207 D CA -0.103 54.055 54.000 0.262 0.000 0.850 207 D CB 1.216 42.164 40.800 0.247 0.000 1.046 207 D HN 0.535 nan 8.370 nan 0.000 0.507 208 D N 1.905 122.367 120.400 0.104 0.000 2.434 208 D HA -0.061 4.579 4.640 0.000 0.000 0.252 208 D C 1.556 177.793 176.300 -0.105 0.000 1.185 208 D CA -0.052 53.943 54.000 -0.009 0.000 0.886 208 D CB 0.987 41.759 40.800 -0.047 0.000 1.148 208 D HN 0.429 nan 8.370 nan 0.000 0.483 209 R N 3.281 123.716 120.500 -0.108 0.000 2.189 209 R HA -0.123 4.217 4.340 0.000 0.000 0.223 209 R C 0.702 176.776 176.300 -0.376 0.000 1.092 209 R CA 1.195 57.206 56.100 -0.149 0.000 0.989 209 R CB -0.139 30.120 30.300 -0.068 0.000 0.876 209 R HN 0.397 nan 8.270 nan 0.000 0.457 210 N N 0.075 118.541 118.700 -0.390 0.000 2.428 210 N HA -0.061 4.679 4.740 0.000 0.000 0.181 210 N C 1.321 176.420 175.510 -0.685 0.000 1.028 210 N CA 1.223 54.001 53.050 -0.454 0.000 0.877 210 N CB 0.361 38.714 38.487 -0.222 0.000 1.064 210 N HN 0.342 nan 8.380 nan 0.000 0.434 211 T N -2.443 111.825 114.554 -0.477 0.000 3.037 211 T HA 0.133 4.483 4.350 0.000 0.000 0.251 211 T C 0.370 174.982 174.700 -0.146 0.000 1.079 211 T CA -0.006 61.929 62.100 -0.274 0.000 1.067 211 T CB -0.257 68.547 68.868 -0.106 0.000 0.948 211 T HN 0.210 nan 8.240 nan 0.000 0.496 212 F N 0.179 120.138 119.950 0.015 0.000 2.871 212 F HA -0.188 4.339 4.527 0.000 0.000 0.326 212 F C 0.673 176.462 175.800 -0.019 0.000 0.675 212 F CA -0.013 58.004 58.000 0.028 0.000 1.188 212 F CB -2.235 36.777 39.000 0.021 0.000 1.567 212 F HN 0.229 nan 8.300 nan 0.000 0.325 213 R N 0.270 120.798 120.500 0.046 0.000 2.582 213 R HA 0.436 4.776 4.340 0.000 0.000 0.271 213 R C 0.105 176.405 176.300 -0.001 0.000 1.078 213 R CA -0.289 55.761 56.100 -0.083 0.000 1.127 213 R CB 0.411 30.665 30.300 -0.077 0.000 1.038 213 R HN 0.379 nan 8.270 nan 0.000 0.500 214 H N -0.331 118.648 119.070 -0.152 0.000 2.467 214 H HA 0.351 4.907 4.556 0.000 0.000 0.331 214 H C -0.154 175.059 175.328 -0.192 0.000 1.120 214 H CA -0.739 55.108 56.048 -0.336 0.000 1.270 214 H CB 1.633 30.843 29.762 -0.920 0.000 1.466 214 H HN 0.647 nan 8.280 nan 0.000 0.504 215 S N 1.403 117.156 115.700 0.089 0.000 2.596 215 S HA 0.504 4.974 4.470 0.000 0.000 0.270 215 S C -1.376 173.287 174.600 0.105 0.000 1.155 215 S CA -0.935 57.303 58.200 0.063 0.000 0.827 215 S CB 1.911 65.121 63.200 0.017 0.000 1.130 215 S HN 0.437 nan 8.310 nan 0.000 0.467 216 V N 1.098 121.000 119.914 -0.020 0.000 2.588 216 V HA 0.879 4.999 4.120 0.000 0.000 0.304 216 V C -1.097 174.911 176.094 -0.142 0.000 1.042 216 V CA -0.498 61.659 62.300 -0.238 0.000 0.877 216 V CB 1.474 33.053 31.823 -0.407 0.000 0.996 216 V HN 1.158 nan 8.190 nan 0.000 0.425 217 V N 7.480 127.285 119.914 -0.183 0.000 2.735 217 V HA 0.892 5.012 4.120 0.000 0.000 0.310 217 V C -0.860 175.165 176.094 -0.115 0.000 1.061 217 V CA 0.159 62.401 62.300 -0.097 0.000 0.913 217 V CB 2.236 34.016 31.823 -0.070 0.000 1.005 217 V HN 1.297 nan 8.190 nan 0.000 0.428 218 V N 3.698 123.563 119.914 -0.083 0.000 3.040 218 V HA 0.811 4.931 4.120 0.000 0.000 0.312 218 V C -2.936 173.108 176.094 -0.082 0.000 1.115 218 V CA -2.742 59.503 62.300 -0.092 0.000 0.998 218 V CB 1.877 33.636 31.823 -0.108 0.000 1.042 218 V HN 0.738 nan 8.190 nan 0.000 0.433 219 P HA 0.316 nan 4.420 nan 0.000 0.271 219 P C -0.313 176.933 177.300 -0.091 0.000 1.216 219 P CA -0.158 62.894 63.100 -0.081 0.000 0.771 219 P CB 0.325 31.981 31.700 -0.073 0.000 0.864 220 C N 3.636 122.879 119.300 -0.096 0.000 2.644 220 C HA 0.300 4.760 4.460 0.000 0.000 0.417 220 C C 0.686 175.615 174.990 -0.101 0.000 1.304 220 C CA 0.021 58.978 59.018 -0.102 0.000 2.035 220 C CB -0.760 26.912 27.740 -0.112 0.000 2.673 220 C HN 0.510 nan 8.230 nan 0.000 0.602 221 E N 1.875 122.011 120.200 -0.106 0.000 2.288 221 E HA 0.465 4.815 4.350 0.000 0.000 0.268 221 E C -2.464 174.072 176.600 -0.107 0.000 0.885 221 E CA -1.762 54.578 56.400 -0.100 0.000 0.767 221 E CB 1.324 30.965 29.700 -0.098 0.000 1.220 221 E HN 0.378 nan 8.360 nan 0.000 0.427 222 P HA 0.201 nan 4.420 nan 0.000 0.270 222 P C -2.456 174.778 177.300 -0.109 0.000 1.223 222 P CA -1.035 62.008 63.100 -0.096 0.000 0.785 222 P CB -0.427 31.228 31.700 -0.074 0.000 0.923 223 P HA 0.017 nan 4.420 nan 0.000 0.265 223 P C -0.166 177.074 177.300 -0.100 0.000 1.187 223 P CA 0.389 63.407 63.100 -0.137 0.000 0.766 223 P CB 0.307 31.917 31.700 -0.149 0.000 0.820 224 E N 0.402 120.543 120.200 -0.098 0.000 2.409 224 E HA 0.109 4.459 4.350 0.000 0.000 0.257 224 E C -0.178 176.388 176.600 -0.057 0.000 1.150 224 E CA -0.757 55.599 56.400 -0.072 0.000 0.942 224 E CB 0.341 30.000 29.700 -0.070 0.000 0.979 224 E HN 0.148 nan 8.360 nan 0.000 0.447 225 V N 1.580 121.469 119.914 -0.042 0.000 2.617 225 V HA 0.117 4.237 4.120 0.000 0.000 0.304 225 V C 1.235 177.314 176.094 -0.026 0.000 1.040 225 V CA 1.556 63.838 62.300 -0.030 0.000 1.149 225 V CB 0.141 31.950 31.823 -0.023 0.000 0.914 225 V HN 1.026 nan 8.190 nan 0.000 0.487 226 G N 3.397 112.186 108.800 -0.019 0.000 2.149 226 G HA2 -0.196 3.764 3.960 0.000 0.000 0.235 226 G HA3 -0.196 3.764 3.960 0.000 0.000 0.235 226 G C 0.077 174.968 174.900 -0.015 0.000 1.018 226 G CA 0.302 45.395 45.100 -0.010 0.000 0.728 226 G HN 1.157 nan 8.290 nan 0.000 0.508 227 S N -1.295 114.386 115.700 -0.031 0.000 2.546 227 S HA 0.625 5.095 4.470 0.000 0.000 0.274 227 S C 0.128 174.685 174.600 -0.070 0.000 1.121 227 S CA -0.120 58.048 58.200 -0.053 0.000 0.887 227 S CB 1.523 64.669 63.200 -0.089 0.000 1.094 227 S HN 0.041 nan 8.310 nan 0.000 0.474 228 D N 1.144 121.495 120.400 -0.082 0.000 2.389 228 D HA 0.207 4.847 4.640 0.000 0.000 0.206 228 D C 0.649 176.724 176.300 -0.375 0.000 1.055 228 D CA 0.545 54.502 54.000 -0.072 0.000 0.856 228 D CB 0.278 41.187 40.800 0.181 0.000 0.957 228 D HN 0.634 nan 8.370 nan 0.000 0.509 229 C N -1.467 117.475 119.300 -0.596 0.000 3.236 229 C HA 0.767 5.227 4.460 0.000 0.000 0.312 229 C C -0.007 174.676 174.990 -0.512 0.000 1.374 229 C CA -0.716 57.777 59.018 -0.875 0.000 1.455 229 C CB 1.474 28.086 27.740 -1.880 0.000 1.834 229 C HN -0.051 nan 8.230 nan 0.000 0.460 230 T N 1.844 116.129 114.554 -0.449 0.000 2.902 230 T HA 0.685 5.035 4.350 0.000 0.000 0.283 230 T C -0.179 174.331 174.700 -0.315 0.000 1.009 230 T CA 0.044 61.961 62.100 -0.306 0.000 1.051 230 T CB 1.384 70.118 68.868 -0.222 0.000 0.999 230 T HN 0.891 nan 8.240 nan 0.000 0.474 231 T N 3.608 117.996 114.554 -0.276 0.000 2.824 231 T HA 0.552 4.902 4.350 0.000 0.000 0.282 231 T C -0.404 174.100 174.700 -0.326 0.000 0.993 231 T CA -0.691 61.248 62.100 -0.268 0.000 0.967 231 T CB 0.727 69.465 68.868 -0.216 0.000 0.960 231 T HN 0.322 nan 8.240 nan 0.000 0.441 232 I N 2.573 122.964 120.570 -0.298 0.000 2.460 232 I HA 0.347 4.517 4.170 0.000 0.000 0.298 232 I C 0.146 176.046 176.117 -0.361 0.000 0.989 232 I CA -0.703 60.346 61.300 -0.419 0.000 1.173 232 I CB 1.295 38.995 38.000 -0.500 0.000 1.338 232 I HN 0.706 nan 8.210 nan 0.000 0.456 233 H N 5.349 124.196 119.070 -0.371 0.000 2.556 233 H HA 0.413 4.969 4.556 0.000 0.000 0.310 233 H C -1.130 174.010 175.328 -0.313 0.000 1.057 233 H CA -0.473 55.431 56.048 -0.240 0.000 1.264 233 H CB 1.100 30.792 29.762 -0.117 0.000 1.404 233 H HN 0.369 nan 8.280 nan 0.000 0.462 234 Y N 1.529 121.914 120.300 0.142 0.000 2.453 234 Y HA 0.247 4.797 4.550 0.000 0.000 0.326 234 Y C 0.272 176.180 175.900 0.013 0.000 1.186 234 Y CA -0.774 57.343 58.100 0.029 0.000 1.200 234 Y CB 1.233 39.683 38.460 -0.017 0.000 1.247 234 Y HN 0.593 nan 8.280 nan 0.000 0.482 235 N N 0.579 119.339 118.700 0.100 0.000 2.258 235 N HA 0.367 5.107 4.740 0.000 0.000 0.299 235 N C -2.014 173.438 175.510 -0.098 0.000 1.047 235 N CA -0.804 52.282 53.050 0.060 0.000 0.814 235 N CB 1.567 40.085 38.487 0.052 0.000 1.413 235 N HN 0.415 nan 8.380 nan 0.000 0.478 236 Y N 1.603 121.942 120.300 0.067 0.000 2.331 236 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 236 Y C 0.720 176.579 175.900 -0.069 0.000 0.992 236 Y CA -0.739 57.370 58.100 0.015 0.000 1.121 236 Y CB 1.248 39.717 38.460 0.015 0.000 1.184 236 Y HN 0.443 nan 8.280 nan 0.000 0.469 237 M N 1.849 121.462 119.600 0.022 0.000 2.419 237 M HA 0.213 4.693 4.480 0.000 0.000 0.252 237 M C -0.644 175.490 176.300 -0.276 0.000 1.143 237 M CA 0.152 55.382 55.300 -0.117 0.000 0.985 237 M CB -0.595 31.962 32.600 -0.072 0.000 1.489 237 M HN 0.506 nan 8.290 nan 0.000 0.484 238 C N -0.665 118.524 119.300 -0.185 0.000 2.994 238 C HA 0.539 4.999 4.460 0.000 0.000 0.305 238 C C -0.212 174.706 174.990 -0.120 0.000 1.251 238 C CA -1.118 57.776 59.018 -0.205 0.000 1.478 238 C CB 1.547 29.301 27.740 0.022 0.000 1.922 238 C HN 0.416 nan 8.230 nan 0.000 0.472 239 Y N 1.107 121.433 120.300 0.044 0.000 2.379 239 Y HA 0.064 4.614 4.550 0.000 0.000 0.337 239 Y C 1.828 177.765 175.900 0.062 0.000 1.238 239 Y CA 0.410 58.549 58.100 0.064 0.000 1.405 239 Y CB 0.755 39.269 38.460 0.090 0.000 1.310 239 Y HN 0.774 nan 8.280 nan 0.000 0.569 240 S N 0.333 116.166 115.700 0.223 0.000 2.419 240 S HA -0.192 4.278 4.470 0.000 0.000 0.235 240 S C 1.843 176.521 174.600 0.129 0.000 1.019 240 S CA 1.569 59.847 58.200 0.130 0.000 0.982 240 S CB -0.354 62.892 63.200 0.075 0.000 0.789 240 S HN 0.791 nan 8.310 nan 0.000 0.490 241 S N -0.492 115.298 115.700 0.151 0.000 2.593 241 S HA 0.115 4.585 4.470 0.000 0.000 0.217 241 S C 0.642 175.312 174.600 0.116 0.000 0.966 241 S CA -0.378 57.878 58.200 0.094 0.000 0.914 241 S CB -0.748 62.473 63.200 0.034 0.000 0.776 241 S HN 0.379 nan 8.310 nan 0.000 0.523 242 C N 3.674 123.088 119.300 0.191 0.000 2.517 242 C HA 0.178 4.638 4.460 0.000 0.000 0.403 242 C C 0.966 176.033 174.990 0.129 0.000 1.467 242 C CA -0.208 58.933 59.018 0.205 0.000 1.542 242 C CB -1.650 26.264 27.740 0.290 0.000 2.482 242 C HN 0.610 nan 8.230 nan 0.000 0.610 243 M N 3.493 123.150 119.600 0.094 0.000 2.239 243 M HA 0.265 4.745 4.480 0.000 0.000 0.348 243 M C 1.454 177.794 176.300 0.067 0.000 1.239 243 M CA 1.496 56.830 55.300 0.057 0.000 1.114 243 M CB 0.155 32.775 32.600 0.033 0.000 1.641 243 M HN 1.022 nan 8.290 nan 0.000 0.453 244 G N 1.894 110.722 108.800 0.046 0.000 2.205 244 G HA2 -0.219 3.741 3.960 0.000 0.000 0.261 244 G HA3 -0.219 3.741 3.960 0.000 0.000 0.261 244 G C 0.317 175.260 174.900 0.071 0.000 0.980 244 G CA 0.143 45.272 45.100 0.049 0.000 0.632 244 G HN 0.988 nan 8.290 nan 0.000 0.533 245 G N -0.945 107.912 108.800 0.095 0.000 3.434 245 G HA2 0.542 4.502 3.960 0.000 0.000 0.197 245 G HA3 0.542 4.502 3.960 0.000 0.000 0.197 245 G C 1.364 176.348 174.900 0.139 0.000 1.559 245 G CA 0.409 45.586 45.100 0.128 0.000 0.852 245 G HN 0.234 nan 8.290 nan 0.000 0.682 246 M N 0.100 119.809 119.600 0.181 0.000 2.202 246 M HA -0.045 4.435 4.480 0.000 0.000 0.262 246 M C 1.147 177.491 176.300 0.073 0.000 1.063 246 M CA 1.223 56.661 55.300 0.230 0.000 1.097 246 M CB -0.300 32.426 32.600 0.210 0.000 1.382 246 M HN 0.506 nan 8.290 nan 0.000 0.413 247 N N 1.571 120.303 118.700 0.054 0.000 2.714 247 N HA -0.235 4.505 4.740 0.000 0.000 0.252 247 N C -0.433 175.064 175.510 -0.023 0.000 1.014 247 N CA 1.229 54.279 53.050 0.002 0.000 0.735 247 N CB -0.661 37.798 38.487 -0.047 0.000 0.924 247 N HN 0.568 nan 8.380 nan 0.000 0.540 248 R N -3.293 117.217 120.500 0.017 0.000 3.922 248 R HA -0.245 4.095 4.340 0.000 0.000 0.447 248 R C -0.413 175.886 176.300 -0.002 0.000 1.035 248 R CA 1.463 57.570 56.100 0.011 0.000 1.289 248 R CB -1.482 28.818 30.300 0.000 0.000 1.906 248 R HN 0.504 nan 8.270 nan 0.000 0.540 249 R N 1.847 122.331 120.500 -0.026 0.000 2.298 249 R HA 0.237 4.577 4.340 0.000 0.000 0.310 249 R C -2.266 174.099 176.300 0.108 0.000 1.068 249 R CA -1.744 54.335 56.100 -0.034 0.000 0.957 249 R CB 0.485 30.595 30.300 -0.317 0.000 1.003 249 R HN -0.129 nan 8.270 nan 0.000 0.454 250 P HA 0.004 nan 4.420 nan 0.000 0.268 250 P C -0.454 176.910 177.300 0.105 0.000 1.205 250 P CA 0.139 63.276 63.100 0.062 0.000 0.771 250 P CB 0.482 32.203 31.700 0.035 0.000 0.858 251 I N -0.501 120.065 120.570 -0.006 0.000 2.957 251 I HA 0.616 4.786 4.170 0.000 0.000 0.310 251 I C -1.051 174.988 176.117 -0.129 0.000 1.063 251 I CA -1.370 59.877 61.300 -0.088 0.000 1.033 251 I CB 1.749 39.631 38.000 -0.198 0.000 1.230 251 I HN 0.029 nan 8.210 nan 0.000 0.447 252 L N 2.019 123.149 121.223 -0.155 0.000 2.342 252 L HA 0.573 4.913 4.340 0.000 0.000 0.271 252 L C -0.320 176.375 176.870 -0.292 0.000 1.008 252 L CA -0.610 54.107 54.840 -0.205 0.000 0.818 252 L CB 2.126 44.105 42.059 -0.132 0.000 1.296 252 L HN 0.642 nan 8.230 nan 0.000 0.427 253 T N 3.104 117.346 114.554 -0.519 0.000 2.767 253 T HA 0.573 4.923 4.350 0.000 0.000 0.284 253 T C -0.121 174.301 174.700 -0.463 0.000 0.973 253 T CA -0.216 61.549 62.100 -0.558 0.000 0.996 253 T CB 0.815 69.169 68.868 -0.856 0.000 0.927 253 T HN 0.251 nan 8.240 nan 0.000 0.456 254 I N 4.430 124.863 120.570 -0.229 0.000 2.339 254 I HA 0.372 4.542 4.170 0.000 0.000 0.290 254 I C -0.359 175.748 176.117 -0.018 0.000 0.994 254 I CA -0.848 60.401 61.300 -0.085 0.000 1.191 254 I CB 1.100 39.073 38.000 -0.046 0.000 1.343 254 I HN 0.331 nan 8.210 nan 0.000 0.458 255 I N 5.449 126.084 120.570 0.108 0.000 2.354 255 I HA 0.342 4.512 4.170 0.000 0.000 0.292 255 I C 0.067 176.315 176.117 0.219 0.000 0.989 255 I CA -0.205 61.213 61.300 0.195 0.000 1.188 255 I CB 1.433 39.650 38.000 0.362 0.000 1.342 255 I HN 0.489 nan 8.210 nan 0.000 0.457 256 T N 6.867 121.479 114.554 0.097 0.000 2.824 256 T HA 0.449 4.799 4.350 0.000 0.000 0.282 256 T C -0.346 174.251 174.700 -0.172 0.000 0.993 256 T CA -0.481 61.619 62.100 0.001 0.000 0.967 256 T CB 1.975 70.841 68.868 -0.003 0.000 0.960 256 T HN 0.281 nan 8.240 nan 0.000 0.441 257 L N 3.632 124.589 121.223 -0.444 0.000 2.290 257 L HA 0.490 4.830 4.340 0.000 0.000 0.284 257 L C -0.098 176.631 176.870 -0.236 0.000 1.078 257 L CA 0.307 54.829 54.840 -0.530 0.000 0.815 257 L CB 0.379 41.825 42.059 -1.021 0.000 1.162 257 L HN 0.630 nan 8.230 nan 0.000 0.435 258 E N 2.040 122.141 120.200 -0.165 0.000 2.317 258 E HA 0.312 4.662 4.350 0.000 0.000 0.270 258 E C -1.267 175.287 176.600 -0.077 0.000 0.885 258 E CA -0.898 55.450 56.400 -0.087 0.000 0.760 258 E CB 1.642 31.302 29.700 -0.068 0.000 1.227 258 E HN 0.709 nan 8.360 nan 0.000 0.434 259 D N -0.001 120.375 120.400 -0.040 0.000 2.414 259 D HA -0.035 4.605 4.640 0.000 0.000 0.259 259 D C 0.995 177.272 176.300 -0.038 0.000 1.269 259 D CA -0.298 53.681 54.000 -0.035 0.000 1.028 259 D CB 0.379 41.178 40.800 -0.001 0.000 1.093 259 D HN 0.324 nan 8.370 nan 0.000 0.545 260 S N -1.264 114.415 115.700 -0.034 0.000 2.474 260 S HA -0.122 4.349 4.470 0.000 0.000 0.235 260 S C 1.560 176.145 174.600 -0.025 0.000 0.997 260 S CA 0.712 58.893 58.200 -0.033 0.000 0.949 260 S CB -0.528 62.654 63.200 -0.030 0.000 0.766 260 S HN 0.373 nan 8.310 nan 0.000 0.517 261 S N 0.361 116.050 115.700 -0.019 0.000 2.548 261 S HA 0.451 4.921 4.470 0.000 0.000 0.215 261 S C 1.461 176.050 174.600 -0.018 0.000 0.976 261 S CA 0.383 58.573 58.200 -0.016 0.000 0.908 261 S CB 0.121 63.315 63.200 -0.010 0.000 0.781 261 S HN 1.035 nan 8.310 nan 0.000 0.519 262 G N 2.056 110.843 108.800 -0.023 0.000 2.159 262 G HA2 -0.203 3.757 3.960 0.000 0.000 0.227 262 G HA3 -0.203 3.757 3.960 0.000 0.000 0.227 262 G C -0.240 174.647 174.900 -0.021 0.000 0.986 262 G CA -0.522 44.563 45.100 -0.025 0.000 0.651 262 G HN 0.421 nan 8.290 nan 0.000 0.523 263 N N 0.239 118.931 118.700 -0.013 0.000 2.508 263 N HA 0.361 5.101 4.740 0.000 0.000 0.264 263 N C 0.374 175.885 175.510 0.002 0.000 1.216 263 N CA -0.307 52.740 53.050 -0.005 0.000 0.943 263 N CB 1.412 39.902 38.487 0.005 0.000 1.113 263 N HN 0.387 nan 8.380 nan 0.000 0.447 264 L N 2.182 123.408 121.223 0.005 0.000 2.462 264 L HA 0.079 4.419 4.340 0.000 0.000 0.272 264 L C 0.639 177.565 176.870 0.094 0.000 1.166 264 L CA 0.541 55.396 54.840 0.025 0.000 0.880 264 L CB 0.151 42.208 42.059 -0.004 0.000 1.142 264 L HN 0.558 nan 8.230 nan 0.000 0.473 265 L N 4.499 125.782 121.223 0.100 0.000 2.609 265 L HA 0.521 4.861 4.340 0.000 0.000 0.230 265 L C 0.830 177.829 176.870 0.215 0.000 1.064 265 L CA 0.282 55.226 54.840 0.174 0.000 0.873 265 L CB 0.235 42.364 42.059 0.116 0.000 1.139 265 L HN 0.806 nan 8.230 nan 0.000 0.490 266 G N 0.108 108.994 108.800 0.143 0.000 2.616 266 G HA2 0.531 4.491 3.960 0.000 0.000 0.294 266 G HA3 0.531 4.491 3.960 0.000 0.000 0.294 266 G C -1.947 173.097 174.900 0.240 0.000 1.489 266 G CA -0.491 44.736 45.100 0.211 0.000 0.836 266 G HN -0.107 nan 8.290 nan 0.000 0.527 267 R N 0.566 121.342 120.500 0.460 0.000 2.626 267 R HA 0.611 4.951 4.340 0.000 0.000 0.274 267 R C -2.242 174.304 176.300 0.410 0.000 1.031 267 R CA -0.626 55.711 56.100 0.395 0.000 0.898 267 R CB 2.564 33.024 30.300 0.267 0.000 1.222 267 R HN 0.587 nan 8.270 nan 0.000 0.455 268 D N 0.284 120.906 120.400 0.370 0.000 2.643 268 D HA 0.520 5.160 4.640 0.000 0.000 0.283 268 D C -1.695 174.752 176.300 0.245 0.000 1.242 268 D CA 0.035 54.193 54.000 0.264 0.000 0.863 268 D CB 2.449 43.356 40.800 0.178 0.000 1.382 268 D HN 0.597 nan 8.370 nan 0.000 0.444 269 S N -0.412 115.440 115.700 0.253 0.000 2.588 269 S HA 0.841 5.311 4.470 0.000 0.000 0.269 269 S C -1.435 173.362 174.600 0.328 0.000 1.157 269 S CA -0.943 57.365 58.200 0.180 0.000 0.824 269 S CB 1.378 64.613 63.200 0.058 0.000 1.126 269 S HN 0.567 nan 8.310 nan 0.000 0.464 270 F N -1.308 118.717 119.950 0.124 0.000 2.665 270 F HA 0.747 5.274 4.527 0.000 0.000 0.308 270 F C -0.691 175.123 175.800 0.022 0.000 1.112 270 F CA -0.982 57.081 58.000 0.106 0.000 0.972 270 F CB 0.992 40.089 39.000 0.162 0.000 1.295 270 F HN 0.839 nan 8.300 nan 0.000 0.440 271 E N 1.459 121.714 120.200 0.092 0.000 2.390 271 E HA 0.597 4.947 4.350 0.000 0.000 0.261 271 E C -1.478 175.085 176.600 -0.061 0.000 1.076 271 E CA -0.553 55.814 56.400 -0.056 0.000 0.905 271 E CB 1.416 31.071 29.700 -0.075 0.000 0.984 271 E HN 0.614 nan 8.360 nan 0.000 0.427 272 V N 3.897 123.695 119.914 -0.193 0.000 2.709 272 V HA 0.421 4.541 4.120 0.000 0.000 0.308 272 V C -0.547 175.352 176.094 -0.326 0.000 1.062 272 V CA -0.782 61.349 62.300 -0.282 0.000 0.901 272 V CB 1.866 33.427 31.823 -0.437 0.000 1.003 272 V HN 0.680 nan 8.190 nan 0.000 0.425 273 R N 3.069 123.330 120.500 -0.399 0.000 2.439 273 R HA 0.747 5.087 4.340 0.000 0.000 0.310 273 R C -1.843 174.380 176.300 -0.129 0.000 0.955 273 R CA -0.407 55.540 56.100 -0.255 0.000 0.853 273 R CB 1.957 32.077 30.300 -0.300 0.000 1.171 273 R HN 0.535 nan 8.270 nan 0.000 0.449 274 V N 5.471 125.362 119.914 -0.037 0.000 2.350 274 V HA 0.413 4.533 4.120 0.000 0.000 0.276 274 V C 0.092 176.338 176.094 0.254 0.000 1.028 274 V CA -0.464 61.874 62.300 0.063 0.000 0.860 274 V CB 0.510 32.347 31.823 0.024 0.000 0.990 274 V HN 0.993 nan 8.190 nan 0.000 0.453 275 C N 2.510 121.990 119.300 0.299 0.000 3.318 275 C HA 0.875 5.335 4.460 0.000 0.000 0.322 275 C C 1.417 176.585 174.990 0.296 0.000 1.398 275 C CA -0.191 59.003 59.018 0.293 0.000 1.339 275 C CB 1.334 29.187 27.740 0.188 0.000 1.668 275 C HN 0.859 nan 8.230 nan 0.000 0.462 276 A N -0.509 122.397 122.820 0.143 0.000 1.930 276 A HA 0.110 4.430 4.320 0.000 0.000 0.217 276 A C 1.158 178.806 177.584 0.107 0.000 1.175 276 A CA 1.877 53.988 52.037 0.124 0.000 0.627 276 A CB -0.538 18.459 19.000 -0.006 0.000 0.815 276 A HN 1.427 nan 8.150 nan 0.000 0.443 277 C N 0.155 119.503 119.300 0.080 0.000 2.816 277 C HA 0.552 5.012 4.460 0.000 0.000 0.255 277 C C -1.776 173.243 174.990 0.048 0.000 1.141 277 C CA -1.637 57.413 59.018 0.054 0.000 1.554 277 C CB 0.129 27.881 27.740 0.021 0.000 1.778 277 C HN 0.323 nan 8.230 nan 0.000 0.429 278 P HA -0.070 nan 4.420 nan 0.000 0.216 278 P C 1.625 178.864 177.300 -0.102 0.000 1.150 278 P CA 1.965 65.116 63.100 0.084 0.000 0.843 278 P CB 0.143 31.931 31.700 0.147 0.000 0.787 279 G N -0.051 108.709 108.800 -0.067 0.000 2.433 279 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 279 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 279 G C 1.782 176.591 174.900 -0.152 0.000 1.186 279 G CA 0.594 45.629 45.100 -0.109 0.000 0.779 279 G HN 0.202 nan 8.290 nan 0.000 0.543 280 R N 0.371 120.810 120.500 -0.101 0.000 2.081 280 R HA -0.089 4.251 4.340 0.000 0.000 0.235 280 R C 2.003 178.220 176.300 -0.138 0.000 1.131 280 R CA 1.778 57.822 56.100 -0.094 0.000 0.960 280 R CB -0.353 29.918 30.300 -0.048 0.000 0.856 280 R HN 0.199 nan 8.270 nan 0.000 0.436 281 D N -0.084 120.225 120.400 -0.151 0.000 2.144 281 D HA -0.154 4.486 4.640 0.000 0.000 0.200 281 D C 1.931 177.951 176.300 -0.466 0.000 0.978 281 D CA 0.901 54.806 54.000 -0.157 0.000 0.833 281 D CB -0.230 40.598 40.800 0.047 0.000 0.961 281 D HN 0.257 nan 8.370 nan 0.000 0.470 282 R N 0.834 120.778 120.500 -0.926 0.000 2.073 282 R HA -0.065 4.275 4.340 0.000 0.000 0.234 282 R C 2.225 178.244 176.300 -0.468 0.000 1.134 282 R CA 1.044 56.441 56.100 -1.172 0.000 0.952 282 R CB 0.093 29.764 30.300 -1.048 0.000 0.850 282 R HN 0.073 nan 8.270 nan 0.000 0.433 283 R N -0.502 119.815 120.500 -0.305 0.000 2.096 283 R HA -0.118 4.222 4.340 0.000 0.000 0.240 283 R C 2.323 178.548 176.300 -0.126 0.000 1.139 283 R CA 2.170 58.168 56.100 -0.170 0.000 0.952 283 R CB -0.619 29.608 30.300 -0.121 0.000 0.854 283 R HN 0.310 nan 8.270 nan 0.000 0.436 284 T N 1.042 115.524 114.554 -0.119 0.000 2.684 284 T HA -0.150 4.200 4.350 0.000 0.000 0.267 284 T C 1.613 176.286 174.700 -0.045 0.000 1.036 284 T CA 1.477 63.538 62.100 -0.066 0.000 1.148 284 T CB -0.135 68.706 68.868 -0.046 0.000 0.863 284 T HN 0.403 nan 8.240 nan 0.000 0.436 285 E N 0.728 120.901 120.200 -0.044 0.000 2.150 285 E HA -0.104 4.246 4.350 0.000 0.000 0.193 285 E C 2.325 178.925 176.600 0.000 0.000 0.985 285 E CA 0.784 57.196 56.400 0.019 0.000 0.814 285 E CB -0.070 29.711 29.700 0.134 0.000 0.752 285 E HN 0.603 nan 8.360 nan 0.000 0.466 286 E N 0.874 121.048 120.200 -0.044 0.000 2.107 286 E HA -0.174 4.176 4.350 0.000 0.000 0.191 286 E C 2.045 178.626 176.600 -0.031 0.000 0.982 286 E CA 0.539 56.915 56.400 -0.040 0.000 0.809 286 E CB 0.039 29.698 29.700 -0.069 0.000 0.756 286 E HN 0.257 nan 8.360 nan 0.000 0.459 287 E N 1.046 121.224 120.200 -0.037 0.000 2.058 287 E HA -0.221 4.129 4.350 0.000 0.000 0.194 287 E C 1.790 178.380 176.600 -0.015 0.000 0.997 287 E CA 1.125 57.509 56.400 -0.026 0.000 0.801 287 E CB 0.104 29.787 29.700 -0.030 0.000 0.746 287 E HN 0.094 nan 8.360 nan 0.000 0.450 288 N N 0.643 119.336 118.700 -0.010 0.000 2.149 288 N HA -0.137 4.603 4.740 0.000 0.000 0.188 288 N C 0.906 176.417 175.510 0.000 0.000 1.019 288 N CA 0.520 53.569 53.050 -0.002 0.000 0.857 288 N CB -0.442 38.049 38.487 0.006 0.000 0.997 288 N HN 0.150 nan 8.380 nan 0.000 0.426 289 L N 0.000 121.223 121.223 0.000 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.841 54.840 0.001 0.000 0.813 289 L CB 0.000 42.060 42.059 0.002 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502