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 2vuk_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 EEENLR 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 0.000 174.631 174.600 0.051 0.000 1.055 95 S CA 0.000 58.258 58.200 0.096 0.000 1.107 95 S CB 0.000 63.269 63.200 0.115 0.000 0.593 96 S N 0.433 116.151 115.700 0.029 0.000 2.576 96 S HA 0.488 4.958 4.470 0.000 0.000 0.272 96 S C -0.038 174.567 174.600 0.009 0.000 1.352 96 S CA -0.564 57.643 58.200 0.012 0.000 1.021 96 S CB 0.183 63.381 63.200 -0.004 0.000 0.887 96 S HN 0.623 nan 8.310 nan 0.000 0.542 97 V N 3.163 123.081 119.914 0.006 0.000 2.350 97 V HA 0.363 4.483 4.120 0.000 0.000 0.276 97 V C -2.060 174.030 176.094 -0.006 0.000 1.028 97 V CA -1.531 60.772 62.300 0.004 0.000 0.860 97 V CB 0.317 32.147 31.823 0.013 0.000 0.990 97 V HN 0.808 nan 8.190 nan 0.000 0.453 98 P HA 0.139 nan 4.420 nan 0.000 0.269 98 P C 0.047 177.340 177.300 -0.012 0.000 1.209 98 P CA 0.172 63.261 63.100 -0.019 0.000 0.776 98 P CB 0.519 32.202 31.700 -0.027 0.000 0.876 99 S N 1.218 116.911 115.700 -0.012 0.000 2.572 99 S HA 0.042 4.512 4.470 0.000 0.000 0.279 99 S C 0.727 175.333 174.600 0.009 0.000 1.341 99 S CA -0.246 57.952 58.200 -0.004 0.000 1.043 99 S CB 0.152 63.344 63.200 -0.013 0.000 0.887 99 S HN 0.575 nan 8.310 nan 0.000 0.516 100 Q N 2.278 122.090 119.800 0.019 0.000 2.159 100 Q HA 0.292 4.632 4.340 0.000 0.000 0.217 100 Q C -0.527 175.510 176.000 0.061 0.000 0.818 100 Q CA -0.663 55.160 55.803 0.033 0.000 1.008 100 Q CB 0.210 28.960 28.738 0.020 0.000 1.148 100 Q HN 0.333 nan 8.270 nan 0.000 0.491 101 K N 2.248 122.684 120.400 0.060 0.000 2.416 101 K HA 0.158 4.479 4.320 0.000 0.000 0.283 101 K C -0.242 176.441 176.600 0.139 0.000 1.037 101 K CA 0.102 56.439 56.287 0.084 0.000 0.995 101 K CB 0.955 33.492 32.500 0.062 0.000 0.938 101 K HN 0.080 nan 8.250 nan 0.000 0.475 102 T N 3.183 117.827 114.554 0.149 0.000 2.902 102 T HA 0.017 4.367 4.350 0.000 0.000 0.301 102 T C -0.453 174.403 174.700 0.260 0.000 1.012 102 T CA 0.442 62.653 62.100 0.185 0.000 1.151 102 T CB -0.141 68.810 68.868 0.139 0.000 0.946 102 T HN 0.387 nan 8.240 nan 0.000 0.542 103 Y N 2.338 122.712 120.300 0.124 0.000 2.287 103 Y HA 0.238 4.788 4.550 0.000 0.000 0.325 103 Y C 0.802 176.801 175.900 0.166 0.000 1.139 103 Y CA -0.766 57.404 58.100 0.117 0.000 1.167 103 Y CB 0.929 39.448 38.460 0.099 0.000 1.158 103 Y HN 0.649 nan 8.280 nan 0.000 0.434 104 Q N 3.982 123.663 119.800 -0.198 0.000 2.172 104 Q HA 0.173 4.513 4.340 0.000 0.000 0.200 104 Q C 1.120 176.977 176.000 -0.238 0.000 0.964 104 Q CA 1.067 56.806 55.803 -0.107 0.000 0.855 104 Q CB 0.113 28.808 28.738 -0.072 0.000 0.918 104 Q HN 1.040 nan 8.270 nan 0.000 0.444 105 G N 0.260 108.587 108.800 -0.788 0.000 2.750 105 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 105 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 105 G C 0.454 175.194 174.900 -0.267 0.000 1.367 105 G CA -0.066 44.678 45.100 -0.594 0.000 0.871 105 G HN 0.237 nan 8.290 nan 0.000 0.560 106 S N -0.771 114.786 115.700 -0.239 0.000 2.419 106 S HA -0.087 4.383 4.470 0.000 0.000 0.235 106 S C 1.663 175.986 174.600 -0.462 0.000 1.019 106 S CA 2.408 60.378 58.200 -0.384 0.000 0.982 106 S CB -0.242 62.617 63.200 -0.568 0.000 0.789 106 S HN 0.514 nan 8.310 nan 0.000 0.490 107 Y N 0.569 120.876 120.300 0.013 0.000 2.457 107 Y HA 0.366 4.916 4.550 0.000 0.000 0.263 107 Y C 1.609 177.554 175.900 0.074 0.000 1.164 107 Y CA -0.338 57.790 58.100 0.047 0.000 1.274 107 Y CB -0.309 38.188 38.460 0.061 0.000 1.097 107 Y HN 0.244 nan 8.280 nan 0.000 0.523 108 G N 1.097 109.972 108.800 0.125 0.000 2.298 108 G HA2 -0.345 3.615 3.960 0.000 0.000 0.287 108 G HA3 -0.345 3.615 3.960 0.000 0.000 0.287 108 G C -0.169 174.840 174.900 0.183 0.000 1.075 108 G CA -0.178 44.984 45.100 0.102 0.000 0.960 108 G HN 0.322 nan 8.290 nan 0.000 0.502 109 F N 2.296 122.292 119.950 0.076 0.000 2.456 109 F HA 0.678 5.205 4.527 0.000 0.000 0.358 109 F C 0.772 176.629 175.800 0.095 0.000 1.095 109 F CA -0.526 57.535 58.000 0.101 0.000 1.216 109 F CB 0.614 39.677 39.000 0.105 0.000 1.125 109 F HN 0.597 nan 8.300 nan 0.000 0.549 110 R N 6.170 126.245 120.500 -0.708 0.000 2.690 110 R HA 0.442 4.782 4.340 0.000 0.000 0.269 110 R C -2.204 173.776 176.300 -0.533 0.000 1.037 110 R CA -0.882 54.871 56.100 -0.578 0.000 0.877 110 R CB 0.581 30.766 30.300 -0.193 0.000 1.255 110 R HN 0.745 nan 8.270 nan 0.000 0.467 111 L N 0.199 121.213 121.223 -0.349 0.000 2.454 111 L HA 0.811 5.151 4.340 0.000 0.000 0.256 111 L C 0.810 177.568 176.870 -0.186 0.000 1.136 111 L CA -0.540 54.131 54.840 -0.281 0.000 0.804 111 L CB 1.396 43.284 42.059 -0.285 0.000 1.181 111 L HN 0.944 nan 8.230 nan 0.000 0.469 112 G N 0.064 108.655 108.800 -0.349 0.000 2.690 112 G HA2 0.712 4.672 3.960 0.000 0.000 0.293 112 G HA3 0.712 4.672 3.960 0.000 0.000 0.293 112 G C -1.777 172.677 174.900 -0.742 0.000 1.399 112 G CA -0.332 44.630 45.100 -0.231 0.000 0.890 112 G HN 0.263 nan 8.290 nan 0.000 0.485 113 F N -0.302 119.505 119.950 -0.239 0.000 2.588 113 F HA 0.542 5.070 4.527 0.000 0.000 0.310 113 F C 0.472 176.133 175.800 -0.233 0.000 1.082 113 F CA -0.896 56.915 58.000 -0.315 0.000 0.929 113 F CB 1.996 40.600 39.000 -0.661 0.000 1.254 113 F HN 0.226 nan 8.300 nan 0.000 0.455 114 L N 1.341 122.583 121.223 0.032 0.000 2.474 114 L HA 0.182 4.522 4.340 0.000 0.000 0.259 114 L C -0.503 176.282 176.870 -0.140 0.000 1.232 114 L CA -0.278 54.572 54.840 0.015 0.000 0.821 114 L CB 0.207 42.310 42.059 0.075 0.000 1.108 114 L HN 0.577 nan 8.230 nan 0.000 0.495 115 H N -0.484 118.664 119.070 0.131 0.000 2.700 115 H HA 0.203 4.759 4.556 0.000 0.000 0.269 115 H C 0.277 175.657 175.328 0.087 0.000 1.222 115 H CA -0.208 55.909 56.048 0.115 0.000 1.254 115 H CB 0.856 30.671 29.762 0.089 0.000 1.413 115 H HN 0.446 nan 8.280 nan 0.000 0.507 116 S N 1.808 117.579 115.700 0.120 0.000 2.548 116 S HA 0.252 4.722 4.470 0.000 0.000 0.215 116 S C 1.227 175.869 174.600 0.070 0.000 0.976 116 S CA 0.276 58.531 58.200 0.091 0.000 0.908 116 S CB 0.273 63.520 63.200 0.078 0.000 0.781 116 S HN 1.056 nan 8.310 nan 0.000 0.519 117 G N 1.706 110.547 108.800 0.069 0.000 2.782 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 117 G C 0.171 175.072 174.900 0.001 0.000 1.372 117 G CA -0.072 45.049 45.100 0.036 0.000 0.862 117 G HN 0.658 nan 8.290 nan 0.000 0.547 118 T N -2.331 112.211 114.554 -0.020 0.000 3.296 118 T HA 0.730 5.080 4.350 0.000 0.000 0.285 118 T C 0.875 175.553 174.700 -0.038 0.000 1.014 118 T CA 1.270 63.339 62.100 -0.052 0.000 0.920 118 T CB 0.402 69.218 68.868 -0.087 0.000 1.143 118 T HN 2.213 nan 8.240 nan 0.000 0.522 119 A N 1.788 124.599 122.820 -0.015 0.000 2.483 119 A HA 0.339 4.659 4.320 0.000 0.000 0.238 119 A C 1.643 179.222 177.584 -0.008 0.000 1.070 119 A CA -0.190 51.842 52.037 -0.008 0.000 0.770 119 A CB 0.260 19.262 19.000 0.004 0.000 1.008 119 A HN 0.533 nan 8.150 nan 0.000 0.497 120 K N 1.080 121.475 120.400 -0.007 0.000 2.218 120 K HA -0.182 4.138 4.320 0.000 0.000 0.205 120 K C 1.723 178.329 176.600 0.010 0.000 1.046 120 K CA 2.017 58.303 56.287 -0.003 0.000 0.933 120 K CB -0.135 32.364 32.500 -0.002 0.000 0.728 120 K HN 0.850 nan 8.250 nan 0.000 0.454 121 S N -0.257 115.451 115.700 0.014 0.000 2.562 121 S HA 0.029 4.500 4.470 0.000 0.000 0.221 121 S C 0.746 175.363 174.600 0.029 0.000 0.975 121 S CA -0.289 57.924 58.200 0.022 0.000 0.918 121 S CB 0.058 63.270 63.200 0.020 0.000 0.772 121 S HN 0.097 nan 8.310 nan 0.000 0.531 122 V N 3.842 123.772 119.914 0.026 0.000 2.673 122 V HA 0.130 4.250 4.120 0.000 0.000 0.303 122 V C 1.745 177.869 176.094 0.049 0.000 1.046 122 V CA 1.128 63.449 62.300 0.034 0.000 1.126 122 V CB 1.023 32.864 31.823 0.029 0.000 0.934 122 V HN 0.727 nan 8.190 nan 0.000 0.487 123 T N 2.073 116.661 114.554 0.055 0.000 3.051 123 T HA 0.116 4.466 4.350 0.000 0.000 0.255 123 T C 0.463 175.217 174.700 0.089 0.000 1.085 123 T CA 0.498 62.639 62.100 0.069 0.000 1.109 123 T CB -0.048 68.853 68.868 0.055 0.000 0.921 123 T HN 0.685 nan 8.240 nan 0.000 0.488 124 C N 1.247 120.602 119.300 0.090 0.000 2.811 124 C HA 0.737 5.197 4.460 0.000 0.000 0.352 124 C C -0.979 174.083 174.990 0.121 0.000 1.098 124 C CA -0.184 58.906 59.018 0.121 0.000 1.295 124 C CB 0.873 28.684 27.740 0.119 0.000 1.758 124 C HN 0.515 nan 8.230 nan 0.000 0.488 125 T N 4.039 118.686 114.554 0.155 0.000 2.956 125 T HA 0.570 4.920 4.350 0.000 0.000 0.312 125 T C -1.966 172.854 174.700 0.200 0.000 1.151 125 T CA -0.194 61.989 62.100 0.137 0.000 1.024 125 T CB 1.269 70.172 68.868 0.058 0.000 1.140 125 T HN 0.759 nan 8.240 nan 0.000 0.473 126 Y N 3.151 123.446 120.300 -0.009 0.000 2.377 126 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 126 Y C -0.108 175.752 175.900 -0.068 0.000 1.011 126 Y CA -0.704 57.319 58.100 -0.128 0.000 1.093 126 Y CB 1.779 40.006 38.460 -0.388 0.000 1.201 126 Y HN 0.543 nan 8.280 nan 0.000 0.455 127 S N 8.009 123.232 115.700 -0.795 0.000 2.461 127 S HA 0.387 4.857 4.470 0.000 0.000 0.322 127 S C -2.180 171.878 174.600 -0.903 0.000 1.063 127 S CA -1.687 56.173 58.200 -0.566 0.000 1.120 127 S CB 1.028 64.136 63.200 -0.153 0.000 0.968 127 S HN 0.642 nan 8.310 nan 0.000 0.467 128 P HA -0.003 nan 4.420 nan 0.000 0.217 128 P C 1.386 178.612 177.300 -0.124 0.000 1.150 128 P CA 1.135 64.117 63.100 -0.196 0.000 0.832 128 P CB 0.093 31.831 31.700 0.064 0.000 0.787 129 A N -0.839 121.917 122.820 -0.106 0.000 1.972 129 A HA -0.120 4.200 4.320 0.000 0.000 0.219 129 A C 1.963 179.514 177.584 -0.054 0.000 1.169 129 A CA 1.434 53.439 52.037 -0.053 0.000 0.635 129 A CB -1.438 17.539 19.000 -0.038 0.000 0.810 129 A HN 0.168 nan 8.150 nan 0.000 0.446 130 L N -1.463 119.703 121.223 -0.094 0.000 2.640 130 L HA 0.129 4.469 4.340 0.000 0.000 0.230 130 L C 0.660 177.478 176.870 -0.086 0.000 1.123 130 L CA 0.127 54.931 54.840 -0.060 0.000 0.900 130 L CB -0.188 41.865 42.059 -0.009 0.000 1.146 130 L HN 0.470 nan 8.230 nan 0.000 0.484 131 N N 2.128 120.739 118.700 -0.149 0.000 2.699 131 N HA -0.267 4.473 4.740 0.000 0.000 0.256 131 N C -0.238 175.245 175.510 -0.045 0.000 0.993 131 N CA 0.840 53.864 53.050 -0.045 0.000 0.759 131 N CB -0.646 37.911 38.487 0.116 0.000 0.906 131 N HN 0.443 nan 8.380 nan 0.000 0.541 132 K N 0.760 120.982 120.400 -0.297 0.000 2.507 132 K HA 0.474 4.794 4.320 0.000 0.000 0.251 132 K C -1.341 175.090 176.600 -0.283 0.000 0.943 132 K CA -0.934 55.210 56.287 -0.238 0.000 0.794 132 K CB 0.865 33.170 32.500 -0.326 0.000 1.188 132 K HN 0.119 nan 8.250 nan 0.000 0.428 133 L N 4.842 125.997 121.223 -0.114 0.000 2.292 133 L HA 0.525 4.865 4.340 0.000 0.000 0.284 133 L C -1.607 175.141 176.870 -0.203 0.000 1.065 133 L CA 0.122 54.953 54.840 -0.014 0.000 0.806 133 L CB 0.443 42.559 42.059 0.094 0.000 1.175 133 L HN 0.508 nan 8.230 nan 0.000 0.431 134 F N 4.627 124.567 119.950 -0.017 0.000 2.467 134 F HA 0.615 5.143 4.527 0.000 0.000 0.336 134 F C 0.190 175.998 175.800 0.014 0.000 1.123 134 F CA -0.513 57.478 58.000 -0.015 0.000 0.964 134 F CB 1.415 40.403 39.000 -0.019 0.000 1.136 134 F HN 0.696 nan 8.300 nan 0.000 0.447 135 C N 1.007 120.401 119.300 0.156 0.000 3.173 135 C HA 0.672 5.132 4.460 0.000 0.000 0.310 135 C C -0.804 174.266 174.990 0.133 0.000 1.306 135 C CA -1.090 58.010 59.018 0.137 0.000 1.426 135 C CB 1.252 29.067 27.740 0.124 0.000 1.800 135 C HN 0.853 nan 8.230 nan 0.000 0.470 136 Q N 0.652 120.529 119.800 0.127 0.000 2.312 136 Q HA 0.462 4.802 4.340 0.000 0.000 0.236 136 Q C -0.293 175.733 176.000 0.044 0.000 0.965 136 Q CA -0.646 55.233 55.803 0.126 0.000 0.894 136 Q CB 1.044 29.852 28.738 0.118 0.000 1.225 136 Q HN 0.722 nan 8.270 nan 0.000 0.478 137 L N 1.705 122.878 121.223 -0.084 0.000 2.584 137 L HA 0.034 4.374 4.340 0.000 0.000 0.272 137 L C 0.436 177.241 176.870 -0.108 0.000 1.195 137 L CA 1.631 56.303 54.840 -0.280 0.000 0.920 137 L CB -0.240 41.394 42.059 -0.708 0.000 1.173 137 L HN 0.866 nan 8.230 nan 0.000 0.489 138 A N 2.591 125.376 122.820 -0.059 0.000 3.132 138 A HA -0.219 4.102 4.320 0.000 0.000 0.266 138 A C 0.857 178.459 177.584 0.029 0.000 1.216 138 A CA 1.449 53.478 52.037 -0.012 0.000 0.985 138 A CB -2.069 16.904 19.000 -0.044 0.000 1.102 138 A HN 0.650 nan 8.150 nan 0.000 0.833 139 K N 0.683 121.114 120.400 0.052 0.000 2.126 139 K HA 0.440 4.760 4.320 0.000 0.000 0.257 139 K C 0.390 177.031 176.600 0.069 0.000 1.007 139 K CA 0.017 56.336 56.287 0.054 0.000 0.928 139 K CB 0.193 32.728 32.500 0.058 0.000 1.013 139 K HN 0.345 nan 8.250 nan 0.000 0.473 140 T N 1.326 115.891 114.554 0.019 0.000 2.867 140 T HA 0.035 4.385 4.350 0.000 0.000 0.297 140 T C 0.015 174.715 174.700 -0.000 0.000 0.989 140 T CA 0.079 62.154 62.100 -0.041 0.000 1.159 140 T CB -0.287 68.465 68.868 -0.192 0.000 0.928 140 T HN 0.407 nan 8.240 nan 0.000 0.538 141 C N 7.569 126.918 119.300 0.081 0.000 2.335 141 C HA 0.400 4.860 4.460 0.000 0.000 0.318 141 C C -2.325 172.758 174.990 0.155 0.000 1.150 141 C CA -1.785 57.344 59.018 0.185 0.000 1.466 141 C CB 0.251 28.238 27.740 0.411 0.000 2.024 141 C HN 0.627 nan 8.230 nan 0.000 0.429 142 P HA 0.333 nan 4.420 nan 0.000 0.282 142 P C -0.717 176.622 177.300 0.065 0.000 1.262 142 P CA 0.080 63.235 63.100 0.093 0.000 0.773 142 P CB 0.813 32.536 31.700 0.039 0.000 0.879 143 V N 4.756 124.683 119.914 0.021 0.000 2.483 143 V HA 0.255 4.375 4.120 0.000 0.000 0.297 143 V C 0.085 176.046 176.094 -0.222 0.000 1.027 143 V CA -0.600 61.586 62.300 -0.192 0.000 0.855 143 V CB 1.565 33.423 31.823 0.058 0.000 0.995 143 V HN 0.459 nan 8.190 nan 0.000 0.424 144 Q N 4.314 123.897 119.800 -0.361 0.000 2.259 144 Q HA 0.687 5.027 4.340 0.000 0.000 0.246 144 Q C -1.135 174.693 176.000 -0.287 0.000 0.920 144 Q CA -0.443 55.180 55.803 -0.301 0.000 0.895 144 Q CB 1.966 30.583 28.738 -0.201 0.000 1.220 144 Q HN 0.583 nan 8.270 nan 0.000 0.439 145 L N 1.838 122.863 121.223 -0.331 0.000 2.333 145 L HA 0.523 4.863 4.340 0.000 0.000 0.280 145 L C -1.205 175.453 176.870 -0.353 0.000 1.004 145 L CA -0.663 54.067 54.840 -0.185 0.000 0.820 145 L CB 0.842 42.921 42.059 0.034 0.000 1.247 145 L HN 0.554 nan 8.230 nan 0.000 0.416 146 W N 3.400 124.615 121.300 -0.142 0.000 2.702 146 W HA 0.714 5.374 4.660 0.000 0.000 0.331 146 W C -0.565 175.948 176.519 -0.011 0.000 1.049 146 W CA -0.703 56.593 57.345 -0.081 0.000 1.230 146 W CB 2.167 31.555 29.460 -0.119 0.000 1.408 146 W HN 0.219 nan 8.180 nan 0.000 0.492 147 V N -1.202 118.872 119.914 0.267 0.000 3.114 147 V HA 0.497 4.617 4.120 0.000 0.000 0.308 147 V C -0.219 176.000 176.094 0.207 0.000 1.168 147 V CA -0.850 61.598 62.300 0.247 0.000 1.015 147 V CB 2.425 34.391 31.823 0.238 0.000 1.050 147 V HN 0.571 nan 8.190 nan 0.000 0.433 148 D N 1.356 121.863 120.400 0.179 0.000 2.271 148 D HA 0.117 4.757 4.640 0.000 0.000 0.206 148 D C 0.923 177.301 176.300 0.130 0.000 0.967 148 D CA 1.574 55.653 54.000 0.131 0.000 0.867 148 D CB 0.630 41.483 40.800 0.088 0.000 0.960 148 D HN 0.870 nan 8.370 nan 0.000 0.509 149 S N -1.133 114.675 115.700 0.180 0.000 2.569 149 S HA 0.403 4.873 4.470 0.000 0.000 0.280 149 S C -0.368 174.362 174.600 0.216 0.000 1.111 149 S CA -0.832 57.481 58.200 0.188 0.000 0.887 149 S CB 2.073 65.388 63.200 0.191 0.000 1.095 149 S HN -0.192 nan 8.310 nan 0.000 0.476 150 T N 4.609 119.240 114.554 0.128 0.000 2.784 150 T HA 0.338 4.688 4.350 0.000 0.000 0.291 150 T C -1.979 172.671 174.700 -0.084 0.000 0.942 150 T CA -0.318 61.797 62.100 0.024 0.000 1.161 150 T CB -0.131 68.744 68.868 0.012 0.000 0.885 150 T HN 0.546 nan 8.240 nan 0.000 0.534 151 P HA 0.361 nan 4.420 nan 0.000 0.276 151 P C -2.752 174.348 177.300 -0.334 0.000 1.252 151 P CA -1.858 60.776 63.100 -0.778 0.000 0.802 151 P CB -0.112 31.056 31.700 -0.887 0.000 1.035 152 P HA 0.246 nan 4.420 nan 0.000 0.269 152 P C -2.370 174.863 177.300 -0.111 0.000 1.215 152 P CA -1.111 61.919 63.100 -0.116 0.000 0.780 152 P CB -1.276 30.389 31.700 -0.058 0.000 0.898 153 P HA 0.142 nan 4.420 nan 0.000 0.268 153 P C 0.906 178.166 177.300 -0.066 0.000 1.204 153 P CA 1.012 64.072 63.100 -0.068 0.000 0.768 153 P CB 0.177 31.848 31.700 -0.048 0.000 0.842 154 G N 1.339 110.096 108.800 -0.071 0.000 2.218 154 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 154 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 154 G C 0.364 175.217 174.900 -0.078 0.000 0.994 154 G CA -0.154 44.907 45.100 -0.064 0.000 0.637 154 G HN 0.589 nan 8.290 nan 0.000 0.505 155 T N 2.560 117.050 114.554 -0.106 0.000 2.940 155 T HA 0.529 4.879 4.350 0.000 0.000 0.309 155 T C 0.653 175.282 174.700 -0.118 0.000 1.056 155 T CA 0.348 62.369 62.100 -0.131 0.000 1.137 155 T CB 0.885 69.633 68.868 -0.199 0.000 0.976 155 T HN 0.461 nan 8.240 nan 0.000 0.547 156 R N 0.646 121.077 120.500 -0.116 0.000 2.912 156 R HA 0.779 5.119 4.340 0.000 0.000 0.262 156 R C -1.362 174.870 176.300 -0.113 0.000 1.057 156 R CA -0.965 55.075 56.100 -0.100 0.000 0.981 156 R CB 2.132 32.385 30.300 -0.078 0.000 1.201 156 R HN 0.421 nan 8.270 nan 0.000 0.484 157 V N 1.433 121.301 119.914 -0.077 0.000 2.525 157 V HA 0.497 4.617 4.120 0.000 0.000 0.299 157 V C -1.038 175.061 176.094 0.010 0.000 1.034 157 V CA -0.650 61.623 62.300 -0.046 0.000 0.863 157 V CB 1.737 33.566 31.823 0.010 0.000 0.999 157 V HN 0.676 nan 8.190 nan 0.000 0.423 158 R N 5.050 125.558 120.500 0.014 0.000 2.589 158 R HA 0.889 5.229 4.340 0.000 0.000 0.293 158 R C -0.747 175.580 176.300 0.044 0.000 0.963 158 R CA -0.112 56.001 56.100 0.021 0.000 0.905 158 R CB 2.011 32.303 30.300 -0.013 0.000 1.144 158 R HN 0.913 nan 8.270 nan 0.000 0.459 159 A N 4.775 127.603 122.820 0.014 0.000 2.355 159 A HA 0.639 4.959 4.320 0.000 0.000 0.317 159 A C -1.061 176.464 177.584 -0.097 0.000 1.094 159 A CA -0.761 51.221 52.037 -0.092 0.000 0.764 159 A CB 1.511 20.315 19.000 -0.327 0.000 1.230 159 A HN 0.799 nan 8.150 nan 0.000 0.448 160 M N 2.330 121.860 119.600 -0.117 0.000 2.433 160 M HA 0.684 5.164 4.480 0.000 0.000 0.290 160 M C -1.112 175.102 176.300 -0.144 0.000 1.173 160 M CA -0.489 54.746 55.300 -0.107 0.000 0.905 160 M CB 2.064 34.617 32.600 -0.077 0.000 1.692 160 M HN 0.944 nan 8.290 nan 0.000 0.462 161 A N 4.525 127.255 122.820 -0.150 0.000 2.324 161 A HA 0.894 5.214 4.320 0.000 0.000 0.330 161 A C -0.958 176.491 177.584 -0.225 0.000 1.165 161 A CA -0.749 51.176 52.037 -0.186 0.000 0.813 161 A CB 0.701 19.601 19.000 -0.166 0.000 1.197 161 A HN 0.933 nan 8.150 nan 0.000 0.484 162 I N -2.048 118.381 120.570 -0.236 0.000 2.865 162 I HA 0.647 4.817 4.170 0.000 0.000 0.302 162 I C -1.389 174.578 176.117 -0.250 0.000 1.140 162 I CA -1.086 60.081 61.300 -0.223 0.000 1.021 162 I CB 1.565 39.507 38.000 -0.097 0.000 1.233 162 I HN 0.537 nan 8.210 nan 0.000 0.427 163 Y N 2.656 122.948 120.300 -0.014 0.000 2.411 163 Y HA 0.202 4.752 4.550 0.000 0.000 0.333 163 Y C 1.480 177.388 175.900 0.014 0.000 1.186 163 Y CA -0.016 58.088 58.100 0.006 0.000 1.381 163 Y CB 0.999 39.492 38.460 0.055 0.000 1.273 163 Y HN 0.662 nan 8.280 nan 0.000 0.546 164 K N 1.412 121.922 120.400 0.182 0.000 2.062 164 K HA -0.073 4.247 4.320 0.000 0.000 0.205 164 K C -0.138 176.524 176.600 0.104 0.000 1.051 164 K CA 0.750 57.096 56.287 0.098 0.000 0.941 164 K CB 0.115 32.652 32.500 0.061 0.000 0.719 164 K HN 0.736 nan 8.250 nan 0.000 0.440 165 Q N 0.955 120.842 119.800 0.145 0.000 2.313 165 Q HA -0.009 4.331 4.340 0.000 0.000 0.266 165 Q C 1.052 177.077 176.000 0.042 0.000 0.989 165 Q CA 0.026 55.882 55.803 0.087 0.000 0.890 165 Q CB 1.452 30.259 28.738 0.114 0.000 1.200 165 Q HN 0.333 nan 8.270 nan 0.000 0.396 166 S N 2.026 117.725 115.700 -0.002 0.000 2.402 166 S HA -0.317 4.153 4.470 0.000 0.000 0.233 166 S C 1.538 176.098 174.600 -0.068 0.000 1.030 166 S CA 1.705 59.895 58.200 -0.018 0.000 1.003 166 S CB -0.274 62.913 63.200 -0.021 0.000 0.813 166 S HN 0.783 nan 8.310 nan 0.000 0.477 167 Q N -0.113 119.582 119.800 -0.176 0.000 2.369 167 Q HA -0.003 4.337 4.340 0.000 0.000 0.206 167 Q C 1.308 177.085 176.000 -0.370 0.000 0.963 167 Q CA 1.239 56.858 55.803 -0.307 0.000 0.894 167 Q CB -0.412 28.059 28.738 -0.445 0.000 0.965 167 Q HN 0.676 nan 8.270 nan 0.000 0.475 168 H N 0.341 119.392 119.070 -0.032 0.000 2.827 168 H HA 0.204 4.760 4.556 0.000 0.000 0.269 168 H C 1.932 177.314 175.328 0.091 0.000 1.031 168 H CA 0.707 56.717 56.048 -0.063 0.000 1.202 168 H CB 0.175 29.784 29.762 -0.255 0.000 1.511 168 H HN 0.471 nan 8.280 nan 0.000 0.517 169 M N 0.606 120.318 119.600 0.186 0.000 2.267 169 M HA -0.102 4.378 4.480 0.000 0.000 0.263 169 M C 1.847 178.228 176.300 0.136 0.000 1.063 169 M CA 2.136 57.538 55.300 0.170 0.000 1.090 169 M CB -0.874 31.781 32.600 0.091 0.000 1.392 169 M HN 0.001 nan 8.290 nan 0.000 0.422 170 T N -2.074 112.543 114.554 0.106 0.000 3.113 170 T HA 0.092 4.442 4.350 0.000 0.000 0.256 170 T C 0.541 175.304 174.700 0.106 0.000 1.131 170 T CA 0.088 62.239 62.100 0.084 0.000 1.074 170 T CB -0.227 68.674 68.868 0.055 0.000 0.944 170 T HN 0.642 nan 8.240 nan 0.000 0.516 171 E N 1.402 121.701 120.200 0.165 0.000 2.259 171 E HA 0.373 4.723 4.350 0.000 0.000 0.281 171 E C -0.697 176.017 176.600 0.190 0.000 1.027 171 E CA -0.666 55.840 56.400 0.176 0.000 0.838 171 E CB 1.251 31.062 29.700 0.184 0.000 1.066 171 E HN 0.076 nan 8.360 nan 0.000 0.401 172 V N 4.713 124.677 119.914 0.085 0.000 2.599 172 V HA -0.035 4.085 4.120 0.000 0.000 0.300 172 V C 0.170 176.240 176.094 -0.040 0.000 1.034 172 V CA -0.122 62.157 62.300 -0.035 0.000 1.115 172 V CB 1.073 32.833 31.823 -0.104 0.000 0.934 172 V HN 0.472 nan 8.190 nan 0.000 0.485 173 V N 7.762 127.548 119.914 -0.214 0.000 2.455 173 V HA 0.435 4.555 4.120 0.000 0.000 0.273 173 V C 0.447 176.432 176.094 -0.182 0.000 1.045 173 V CA -0.112 62.010 62.300 -0.297 0.000 0.976 173 V CB 0.502 32.014 31.823 -0.519 0.000 0.993 173 V HN 1.065 nan 8.190 nan 0.000 0.475 174 R N 4.052 124.536 120.500 -0.027 0.000 2.831 174 R HA 0.704 5.044 4.340 0.000 0.000 0.266 174 R C -0.708 175.664 176.300 0.120 0.000 1.051 174 R CA -1.216 54.928 56.100 0.072 0.000 0.943 174 R CB 1.747 32.113 30.300 0.110 0.000 1.228 174 R HN 0.409 nan 8.270 nan 0.000 0.467 175 R N 0.225 120.816 120.500 0.152 0.000 2.679 175 R HA 0.189 4.529 4.340 0.000 0.000 0.269 175 R C 0.431 176.821 176.300 0.150 0.000 1.076 175 R CA -0.192 55.994 56.100 0.143 0.000 1.160 175 R CB 0.422 30.801 30.300 0.131 0.000 1.054 175 R HN 0.804 nan 8.270 nan 0.000 0.507 176 C N 0.879 120.289 119.300 0.183 0.000 2.705 176 C HA 0.210 4.670 4.460 0.000 0.000 0.365 176 C C -1.173 173.894 174.990 0.128 0.000 1.353 176 C CA -1.497 57.620 59.018 0.165 0.000 2.339 176 C CB 0.255 28.121 27.740 0.210 0.000 2.576 176 C HN 0.605 nan 8.230 nan 0.000 0.716 177 P HA -0.124 nan 4.420 nan 0.000 0.219 177 P C 1.294 178.636 177.300 0.070 0.000 1.146 177 P CA 1.994 65.139 63.100 0.074 0.000 0.808 177 P CB -0.260 31.478 31.700 0.064 0.000 0.779 178 H N -1.193 117.866 119.070 -0.018 0.000 2.294 178 H HA -0.042 4.514 4.556 0.000 0.000 0.306 178 H C 1.871 177.144 175.328 -0.091 0.000 1.065 178 H CA 1.799 57.791 56.048 -0.094 0.000 1.343 178 H CB -0.828 28.808 29.762 -0.210 0.000 1.396 178 H HN 0.161 nan 8.280 nan 0.000 0.506 179 H N -0.184 118.772 119.070 -0.190 0.000 2.423 179 H HA -0.063 4.493 4.556 0.000 0.000 0.297 179 H C 1.953 177.190 175.328 -0.150 0.000 1.075 179 H CA 1.267 57.175 56.048 -0.233 0.000 1.342 179 H CB 0.138 29.880 29.762 -0.034 0.000 1.395 179 H HN 0.737 nan 8.280 nan 0.000 0.530 180 E N 1.164 121.382 120.200 0.031 0.000 2.409 180 E HA -0.118 4.232 4.350 0.000 0.000 0.198 180 E C 1.207 177.788 176.600 -0.031 0.000 1.024 180 E CA 0.682 57.092 56.400 0.016 0.000 0.861 180 E CB 0.125 29.852 29.700 0.044 0.000 0.788 180 E HN 0.408 nan 8.360 nan 0.000 0.521 181 R N -0.390 120.062 120.500 -0.081 0.000 2.546 181 R HA 0.264 4.604 4.340 0.000 0.000 0.320 181 R C 0.502 176.733 176.300 -0.114 0.000 1.021 181 R CA -0.220 55.833 56.100 -0.079 0.000 1.088 181 R CB 0.329 30.598 30.300 -0.051 0.000 1.278 181 R HN 0.176 nan 8.270 nan 0.000 0.557 182 C N 0.631 119.839 119.300 -0.153 0.000 2.626 182 C HA 0.093 4.553 4.460 0.000 0.000 0.266 182 C C 0.905 175.864 174.990 -0.052 0.000 1.317 182 C CA 0.284 59.224 59.018 -0.130 0.000 1.716 182 C CB -0.842 26.813 27.740 -0.141 0.000 1.819 182 C HN 0.558 nan 8.230 nan 0.000 0.578 183 S N 1.529 117.201 115.700 -0.046 0.000 3.581 183 S HA -0.195 4.275 4.470 0.000 0.000 0.354 183 S C 0.340 174.922 174.600 -0.029 0.000 1.059 183 S CA 1.171 59.350 58.200 -0.034 0.000 1.060 183 S CB -1.080 62.106 63.200 -0.023 0.000 0.908 183 S HN 0.949 nan 8.310 nan 0.000 0.475 184 D N -0.228 120.153 120.400 -0.032 0.000 2.424 184 D HA 0.280 4.920 4.640 0.000 0.000 0.220 184 D C 0.374 176.646 176.300 -0.047 0.000 1.150 184 D CA 0.098 54.082 54.000 -0.026 0.000 0.831 184 D CB 0.130 40.927 40.800 -0.006 0.000 0.981 184 D HN 0.321 nan 8.370 nan 0.000 0.500 185 S N 0.712 116.372 115.700 -0.067 0.000 2.564 185 S HA 0.091 4.561 4.470 0.000 0.000 0.278 185 S C 0.677 175.224 174.600 -0.088 0.000 1.333 185 S CA -0.364 57.774 58.200 -0.103 0.000 1.048 185 S CB 0.735 63.858 63.200 -0.128 0.000 0.900 185 S HN 0.263 nan 8.310 nan 0.000 0.505 186 D N 2.285 122.624 120.400 -0.102 0.000 2.325 186 D HA 0.215 4.855 4.640 0.000 0.000 0.234 186 D C 1.311 177.566 176.300 -0.075 0.000 1.122 186 D CA 0.521 54.479 54.000 -0.070 0.000 0.850 186 D CB -0.662 40.108 40.800 -0.051 0.000 0.921 186 D HN 0.870 nan 8.370 nan 0.000 0.513 187 G N -0.270 108.472 108.800 -0.097 0.000 2.284 187 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 187 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 187 G C 0.727 175.562 174.900 -0.109 0.000 1.012 187 G CA 0.549 45.596 45.100 -0.087 0.000 0.618 187 G HN 0.368 nan 8.290 nan 0.000 0.521 188 L N 0.909 122.046 121.223 -0.143 0.000 2.435 188 L HA 0.732 5.072 4.340 0.000 0.000 0.195 188 L C 1.999 178.583 176.870 -0.478 0.000 1.072 188 L CA 1.412 56.160 54.840 -0.153 0.000 0.833 188 L CB -0.624 41.441 42.059 0.010 0.000 1.081 188 L HN 0.550 nan 8.230 nan 0.000 0.485 189 A N 0.863 123.238 122.820 -0.742 0.000 2.409 189 A HA 0.484 4.804 4.320 0.000 0.000 0.267 189 A C -2.284 174.862 177.584 -0.729 0.000 1.127 189 A CA -0.977 50.276 52.037 -1.307 0.000 0.795 189 A CB -0.584 17.827 19.000 -0.981 0.000 1.061 189 A HN -0.009 nan 8.150 nan 0.000 0.502 190 P HA 0.106 nan 4.420 nan 0.000 0.269 190 P C -1.788 175.331 177.300 -0.302 0.000 1.209 190 P CA -1.109 61.714 63.100 -0.462 0.000 0.776 190 P CB 0.349 31.724 31.700 -0.541 0.000 0.876 191 P HA -0.141 nan 4.420 nan 0.000 0.225 191 P C 0.719 178.005 177.300 -0.023 0.000 1.148 191 P CA 1.448 64.493 63.100 -0.091 0.000 0.779 191 P CB 0.192 31.851 31.700 -0.068 0.000 0.780 192 Q N -1.497 118.303 119.800 -0.000 0.000 2.389 192 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 192 Q C 0.850 176.945 176.000 0.159 0.000 0.944 192 Q CA 0.388 56.246 55.803 0.092 0.000 0.908 192 Q CB -0.535 28.269 28.738 0.111 0.000 1.002 192 Q HN 0.552 nan 8.270 nan 0.000 0.493 193 H N 0.359 119.355 119.070 -0.123 0.000 2.767 193 H HA -0.004 4.552 4.556 0.000 0.000 0.316 193 H C 0.744 176.102 175.328 0.051 0.000 1.059 193 H CA -0.528 55.511 56.048 -0.015 0.000 1.461 193 H CB 1.300 31.035 29.762 -0.045 0.000 1.475 193 H HN 0.113 nan 8.280 nan 0.000 0.531 194 L N 5.092 126.414 121.223 0.164 0.000 2.056 194 L HA 0.010 4.350 4.340 0.000 0.000 0.207 194 L C 0.516 177.406 176.870 0.033 0.000 1.078 194 L CA 1.628 56.522 54.840 0.089 0.000 0.749 194 L CB 0.130 42.233 42.059 0.073 0.000 0.901 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 I N 0.897 121.477 120.570 0.017 0.000 2.331 195 I HA 0.276 4.446 4.170 0.000 0.000 0.292 195 I C 0.004 176.201 176.117 0.134 0.000 0.998 195 I CA -0.343 60.893 61.300 -0.107 0.000 1.267 195 I CB 0.924 38.792 38.000 -0.220 0.000 1.386 195 I HN 0.107 nan 8.210 nan 0.000 0.476 196 R N 4.362 124.930 120.500 0.113 0.000 2.832 196 R HA 0.730 5.070 4.340 0.000 0.000 0.271 196 R C -1.205 175.237 176.300 0.237 0.000 0.996 196 R CA -1.000 55.268 56.100 0.279 0.000 0.977 196 R CB 2.680 33.084 30.300 0.173 0.000 1.168 196 R HN 0.299 nan 8.270 nan 0.000 0.482 197 V N 1.542 121.580 119.914 0.207 0.000 2.398 197 V HA 0.163 4.283 4.120 0.000 0.000 0.286 197 V C 0.015 176.137 176.094 0.046 0.000 1.026 197 V CA -0.512 61.811 62.300 0.038 0.000 0.868 197 V CB 1.426 33.199 31.823 -0.083 0.000 0.982 197 V HN 0.697 nan 8.190 nan 0.000 0.443 198 E N 3.673 123.883 120.200 0.017 0.000 2.249 198 E HA 0.478 4.828 4.350 0.000 0.000 0.280 198 E C 0.874 177.479 176.600 0.008 0.000 1.016 198 E CA 0.349 56.774 56.400 0.042 0.000 0.830 198 E CB 1.087 30.836 29.700 0.082 0.000 1.081 198 E HN 1.017 nan 8.360 nan 0.000 0.395 199 G N 4.218 113.024 108.800 0.009 0.000 2.273 199 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 199 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 199 G C -0.313 174.556 174.900 -0.051 0.000 1.047 199 G CA 0.506 45.596 45.100 -0.017 0.000 0.869 199 G HN 0.545 nan 8.290 nan 0.000 0.502 200 N N -0.348 118.327 118.700 -0.042 0.000 2.581 200 N HA 0.297 5.037 4.740 0.000 0.000 0.279 200 N C 1.217 176.710 175.510 -0.030 0.000 1.124 200 N CA -0.710 52.305 53.050 -0.058 0.000 0.833 200 N CB 0.915 39.346 38.487 -0.094 0.000 1.338 200 N HN 0.048 nan 8.380 nan 0.000 0.533 201 L N 2.024 123.232 121.223 -0.025 0.000 2.549 201 L HA 0.063 4.403 4.340 0.000 0.000 0.229 201 L C 1.665 178.527 176.870 -0.014 0.000 1.158 201 L CA 0.693 55.526 54.840 -0.011 0.000 0.842 201 L CB 0.055 42.106 42.059 -0.014 0.000 0.952 201 L HN 0.298 nan 8.230 nan 0.000 0.452 202 R N 0.062 120.542 120.500 -0.033 0.000 2.334 202 R HA 0.242 4.582 4.340 0.000 0.000 0.216 202 R C 0.747 177.015 176.300 -0.053 0.000 0.905 202 R CA -0.150 55.926 56.100 -0.040 0.000 1.064 202 R CB 0.267 30.537 30.300 -0.051 0.000 1.046 202 R HN 0.139 nan 8.270 nan 0.000 0.508 203 A N 1.940 124.727 122.820 -0.055 0.000 2.477 203 A HA 0.078 4.398 4.320 0.000 0.000 0.246 203 A C -0.239 177.279 177.584 -0.111 0.000 1.078 203 A CA 0.276 52.241 52.037 -0.119 0.000 0.770 203 A CB 0.248 19.175 19.000 -0.121 0.000 1.011 203 A HN 0.211 nan 8.150 nan 0.000 0.494 204 E N 0.433 120.511 120.200 -0.202 0.000 2.238 204 E HA 0.472 4.822 4.350 0.000 0.000 0.267 204 E C -1.796 174.640 176.600 -0.274 0.000 0.887 204 E CA -0.302 56.030 56.400 -0.114 0.000 0.769 204 E CB 1.784 31.450 29.700 -0.056 0.000 1.187 204 E HN 0.661 nan 8.360 nan 0.000 0.416 205 Y N 1.615 121.902 120.300 -0.021 0.000 2.335 205 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 205 Y C -0.455 175.472 175.900 0.045 0.000 0.977 205 Y CA -0.945 57.152 58.100 -0.006 0.000 1.114 205 Y CB 1.230 39.559 38.460 -0.218 0.000 1.182 205 Y HN 0.337 nan 8.280 nan 0.000 0.463 206 L N 4.136 125.522 121.223 0.271 0.000 2.322 206 L HA 0.564 4.904 4.340 0.000 0.000 0.281 206 L C -1.200 175.845 176.870 0.291 0.000 1.014 206 L CA -0.462 54.501 54.840 0.205 0.000 0.815 206 L CB 1.284 43.407 42.059 0.108 0.000 1.247 206 L HN 0.501 nan 8.230 nan 0.000 0.421 207 D N 3.764 124.301 120.400 0.228 0.000 2.427 207 D HA 0.162 4.802 4.640 0.000 0.000 0.226 207 D C -0.833 175.553 176.300 0.144 0.000 1.076 207 D CA -0.114 54.043 54.000 0.262 0.000 0.849 207 D CB 1.264 42.209 40.800 0.243 0.000 1.052 207 D HN 0.539 nan 8.370 nan 0.000 0.515 208 D N 1.795 122.251 120.400 0.095 0.000 2.450 208 D HA -0.047 4.593 4.640 0.000 0.000 0.247 208 D C 1.546 177.768 176.300 -0.130 0.000 1.162 208 D CA -0.073 53.914 54.000 -0.021 0.000 0.879 208 D CB 1.038 41.805 40.800 -0.054 0.000 1.163 208 D HN 0.415 nan 8.370 nan 0.000 0.472 209 R N 3.193 123.614 120.500 -0.132 0.000 2.189 209 R HA -0.117 4.223 4.340 0.000 0.000 0.223 209 R C 0.656 176.701 176.300 -0.426 0.000 1.092 209 R CA 1.089 57.076 56.100 -0.189 0.000 0.989 209 R CB -0.202 30.047 30.300 -0.085 0.000 0.876 209 R HN 0.405 nan 8.270 nan 0.000 0.457 210 N N 0.303 118.753 118.700 -0.418 0.000 2.508 210 N HA -0.063 4.677 4.740 0.000 0.000 0.186 210 N C 1.372 176.485 175.510 -0.661 0.000 1.034 210 N CA 1.156 53.928 53.050 -0.464 0.000 0.885 210 N CB 0.329 38.683 38.487 -0.222 0.000 1.135 210 N HN 0.318 nan 8.380 nan 0.000 0.435 211 T N -2.357 111.926 114.554 -0.450 0.000 3.057 211 T HA 0.121 4.471 4.350 0.000 0.000 0.254 211 T C 0.360 174.996 174.700 -0.107 0.000 1.094 211 T CA 0.042 62.000 62.100 -0.237 0.000 1.088 211 T CB -0.292 68.519 68.868 -0.094 0.000 0.934 211 T HN 0.204 nan 8.240 nan 0.000 0.497 212 F N 0.257 120.217 119.950 0.016 0.000 2.871 212 F HA -0.182 4.345 4.527 0.000 0.000 0.326 212 F C 0.685 176.475 175.800 -0.017 0.000 0.675 212 F CA -0.006 58.011 58.000 0.028 0.000 1.188 212 F CB -2.207 36.803 39.000 0.018 0.000 1.567 212 F HN 0.233 nan 8.300 nan 0.000 0.325 213 R N 0.144 120.674 120.500 0.051 0.000 2.582 213 R HA 0.455 4.795 4.340 0.000 0.000 0.271 213 R C 0.121 176.432 176.300 0.018 0.000 1.078 213 R CA -0.333 55.725 56.100 -0.070 0.000 1.127 213 R CB 0.474 30.732 30.300 -0.070 0.000 1.038 213 R HN 0.375 nan 8.270 nan 0.000 0.500 214 H N -0.352 118.627 119.070 -0.152 0.000 2.472 214 H HA 0.368 4.924 4.556 0.000 0.000 0.335 214 H C -0.167 175.043 175.328 -0.196 0.000 1.136 214 H CA -0.744 55.102 56.048 -0.337 0.000 1.264 214 H CB 1.699 30.925 29.762 -0.893 0.000 1.486 214 H HN 0.654 nan 8.280 nan 0.000 0.517 215 S N 1.265 117.014 115.700 0.082 0.000 2.588 215 S HA 0.475 4.945 4.470 0.000 0.000 0.269 215 S C -1.458 173.206 174.600 0.106 0.000 1.157 215 S CA -0.935 57.303 58.200 0.064 0.000 0.824 215 S CB 1.851 65.062 63.200 0.019 0.000 1.126 215 S HN 0.442 nan 8.310 nan 0.000 0.464 216 V N 1.088 120.995 119.914 -0.012 0.000 2.588 216 V HA 0.886 5.006 4.120 0.000 0.000 0.304 216 V C -1.138 174.875 176.094 -0.135 0.000 1.042 216 V CA -0.465 61.699 62.300 -0.228 0.000 0.877 216 V CB 1.425 33.035 31.823 -0.354 0.000 0.996 216 V HN 1.175 nan 8.190 nan 0.000 0.425 217 V N 7.403 127.206 119.914 -0.185 0.000 2.789 217 V HA 0.899 5.019 4.120 0.000 0.000 0.311 217 V C -0.825 175.198 176.094 -0.119 0.000 1.073 217 V CA 0.205 62.446 62.300 -0.099 0.000 0.921 217 V CB 2.277 34.057 31.823 -0.071 0.000 1.009 217 V HN 1.295 nan 8.190 nan 0.000 0.426 218 V N 3.481 123.345 119.914 -0.084 0.000 3.130 218 V HA 0.798 4.918 4.120 0.000 0.000 0.310 218 V C -2.944 173.101 176.094 -0.082 0.000 1.158 218 V CA -2.778 59.467 62.300 -0.092 0.000 1.029 218 V CB 1.866 33.625 31.823 -0.107 0.000 1.057 218 V HN 0.718 nan 8.190 nan 0.000 0.436 219 P HA 0.210 nan 4.420 nan 0.000 0.271 219 P C -0.555 176.692 177.300 -0.089 0.000 1.216 219 P CA -0.041 63.010 63.100 -0.082 0.000 0.776 219 P CB 0.464 32.119 31.700 -0.076 0.000 0.881 220 C N 5.409 124.652 119.300 -0.095 0.000 2.227 220 C HA 0.278 4.738 4.460 0.000 0.000 0.333 220 C C 0.059 174.988 174.990 -0.101 0.000 1.145 220 C CA -0.363 58.596 59.018 -0.098 0.000 1.643 220 C CB -1.708 25.962 27.740 -0.115 0.000 2.185 220 C HN 0.449 nan 8.230 nan 0.000 0.497 221 E N 5.570 125.710 120.200 -0.101 0.000 2.250 221 E HA 0.474 4.824 4.350 0.000 0.000 0.269 221 E C -2.231 174.307 176.600 -0.103 0.000 1.018 221 E CA -1.803 54.538 56.400 -0.098 0.000 0.873 221 E CB 0.933 30.575 29.700 -0.097 0.000 1.134 221 E HN 0.540 nan 8.360 nan 0.000 0.403 222 P HA 0.169 nan 4.420 nan 0.000 0.272 222 P C -2.423 174.813 177.300 -0.107 0.000 1.230 222 P CA -0.940 62.104 63.100 -0.092 0.000 0.788 222 P CB -0.331 31.325 31.700 -0.072 0.000 0.949 223 P HA 0.064 nan 4.420 nan 0.000 0.269 223 P C -0.318 176.920 177.300 -0.103 0.000 1.209 223 P CA 0.214 63.231 63.100 -0.139 0.000 0.776 223 P CB 0.360 31.966 31.700 -0.156 0.000 0.876 224 E N 0.278 120.416 120.200 -0.102 0.000 2.392 224 E HA 0.128 4.478 4.350 0.000 0.000 0.259 224 E C -0.235 176.328 176.600 -0.062 0.000 1.108 224 E CA -0.741 55.612 56.400 -0.077 0.000 0.916 224 E CB 0.389 30.043 29.700 -0.076 0.000 0.989 224 E HN 0.144 nan 8.360 nan 0.000 0.432 225 V N 1.802 121.688 119.914 -0.046 0.000 2.617 225 V HA 0.143 4.263 4.120 0.000 0.000 0.304 225 V C 1.370 177.446 176.094 -0.030 0.000 1.040 225 V CA 1.670 63.949 62.300 -0.034 0.000 1.149 225 V CB 0.272 32.080 31.823 -0.026 0.000 0.914 225 V HN 1.071 nan 8.190 nan 0.000 0.487 226 G N 3.427 112.213 108.800 -0.023 0.000 2.176 226 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 226 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 226 G C 0.239 175.128 174.900 -0.018 0.000 0.986 226 G CA 0.225 45.316 45.100 -0.016 0.000 0.643 226 G HN 1.122 nan 8.290 nan 0.000 0.522 227 S N -0.668 115.009 115.700 -0.038 0.000 2.568 227 S HA 0.633 5.103 4.470 0.000 0.000 0.293 227 S C 0.145 174.698 174.600 -0.077 0.000 1.089 227 S CA -0.001 58.164 58.200 -0.058 0.000 0.945 227 S CB 1.638 64.781 63.200 -0.095 0.000 1.077 227 S HN 0.048 nan 8.310 nan 0.000 0.485 228 D N 1.135 121.482 120.400 -0.088 0.000 2.360 228 D HA 0.208 4.848 4.640 0.000 0.000 0.210 228 D C 0.585 176.642 176.300 -0.405 0.000 1.047 228 D CA 0.434 54.380 54.000 -0.090 0.000 0.854 228 D CB 0.058 40.948 40.800 0.150 0.000 0.936 228 D HN 0.622 nan 8.370 nan 0.000 0.514 229 C N -1.929 117.018 119.300 -0.589 0.000 3.323 229 C HA 0.745 5.205 4.460 0.000 0.000 0.324 229 C C -0.174 174.512 174.990 -0.506 0.000 1.428 229 C CA -0.731 57.763 59.018 -0.874 0.000 1.368 229 C CB 1.489 28.111 27.740 -1.864 0.000 1.731 229 C HN -0.045 nan 8.230 nan 0.000 0.455 230 T N 1.748 116.030 114.554 -0.454 0.000 2.859 230 T HA 0.683 5.033 4.350 0.000 0.000 0.281 230 T C -0.251 174.280 174.700 -0.282 0.000 1.005 230 T CA 0.073 61.999 62.100 -0.291 0.000 1.025 230 T CB 1.415 70.156 68.868 -0.211 0.000 0.977 230 T HN 0.878 nan 8.240 nan 0.000 0.458 231 T N 3.970 118.386 114.554 -0.230 0.000 2.824 231 T HA 0.557 4.907 4.350 0.000 0.000 0.282 231 T C -0.386 174.181 174.700 -0.223 0.000 0.993 231 T CA -0.670 61.314 62.100 -0.193 0.000 0.967 231 T CB 0.668 69.460 68.868 -0.127 0.000 0.960 231 T HN 0.315 nan 8.240 nan 0.000 0.441 232 I N 2.624 123.077 120.570 -0.196 0.000 2.460 232 I HA 0.332 4.502 4.170 0.000 0.000 0.298 232 I C 0.224 176.202 176.117 -0.232 0.000 0.989 232 I CA -0.697 60.407 61.300 -0.327 0.000 1.173 232 I CB 1.387 39.110 38.000 -0.461 0.000 1.338 232 I HN 0.692 nan 8.210 nan 0.000 0.456 233 H N 5.524 124.376 119.070 -0.363 0.000 2.556 233 H HA 0.385 4.941 4.556 0.000 0.000 0.310 233 H C -1.138 174.015 175.328 -0.292 0.000 1.057 233 H CA -0.484 55.428 56.048 -0.226 0.000 1.264 233 H CB 1.070 30.765 29.762 -0.112 0.000 1.404 233 H HN 0.370 nan 8.280 nan 0.000 0.462 234 Y N 1.654 122.036 120.300 0.136 0.000 2.419 234 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 234 Y C 0.273 176.176 175.900 0.005 0.000 1.162 234 Y CA -0.738 57.380 58.100 0.030 0.000 1.174 234 Y CB 1.273 39.731 38.460 -0.002 0.000 1.228 234 Y HN 0.585 nan 8.280 nan 0.000 0.473 235 N N 0.599 119.351 118.700 0.087 0.000 2.258 235 N HA 0.362 5.102 4.740 0.000 0.000 0.299 235 N C -2.025 173.408 175.510 -0.128 0.000 1.047 235 N CA -0.806 52.273 53.050 0.050 0.000 0.814 235 N CB 1.597 40.111 38.487 0.046 0.000 1.413 235 N HN 0.415 nan 8.380 nan 0.000 0.478 236 Y N 1.636 121.974 120.300 0.063 0.000 2.331 236 Y HA 0.280 4.830 4.550 0.000 0.000 0.338 236 Y C 0.750 176.609 175.900 -0.068 0.000 0.992 236 Y CA -0.742 57.366 58.100 0.013 0.000 1.121 236 Y CB 1.219 39.685 38.460 0.010 0.000 1.184 236 Y HN 0.444 nan 8.280 nan 0.000 0.469 237 M N 1.995 121.605 119.600 0.016 0.000 2.453 237 M HA 0.200 4.680 4.480 0.000 0.000 0.239 237 M C -0.623 175.511 176.300 -0.276 0.000 1.151 237 M CA 0.216 55.447 55.300 -0.117 0.000 0.989 237 M CB -0.746 31.808 32.600 -0.077 0.000 1.548 237 M HN 0.511 nan 8.290 nan 0.000 0.479 238 C N -0.871 118.315 119.300 -0.191 0.000 3.086 238 C HA 0.530 4.990 4.460 0.000 0.000 0.311 238 C C -0.301 174.628 174.990 -0.103 0.000 1.260 238 C CA -1.132 57.767 59.018 -0.198 0.000 1.426 238 C CB 1.608 29.370 27.740 0.035 0.000 1.826 238 C HN 0.418 nan 8.230 nan 0.000 0.474 239 Y N 0.991 121.326 120.300 0.058 0.000 2.326 239 Y HA 0.109 4.659 4.550 0.000 0.000 0.333 239 Y C 1.798 177.738 175.900 0.068 0.000 1.240 239 Y CA 0.404 58.546 58.100 0.070 0.000 1.365 239 Y CB 0.851 39.368 38.460 0.095 0.000 1.289 239 Y HN 0.765 nan 8.280 nan 0.000 0.548 240 S N 0.163 116.002 115.700 0.231 0.000 2.419 240 S HA -0.186 4.284 4.470 0.000 0.000 0.235 240 S C 1.843 176.524 174.600 0.134 0.000 1.019 240 S CA 1.550 59.831 58.200 0.135 0.000 0.982 240 S CB -0.368 62.880 63.200 0.080 0.000 0.789 240 S HN 0.781 nan 8.310 nan 0.000 0.490 241 S N -0.330 115.461 115.700 0.151 0.000 2.593 241 S HA 0.100 4.570 4.470 0.000 0.000 0.217 241 S C 0.657 175.328 174.600 0.119 0.000 0.966 241 S CA -0.362 57.895 58.200 0.095 0.000 0.914 241 S CB -0.825 62.397 63.200 0.036 0.000 0.776 241 S HN 0.385 nan 8.310 nan 0.000 0.523 242 C N 3.735 123.153 119.300 0.196 0.000 2.517 242 C HA 0.149 4.609 4.460 0.000 0.000 0.403 242 C C 0.991 176.058 174.990 0.128 0.000 1.467 242 C CA -0.235 58.907 59.018 0.206 0.000 1.542 242 C CB -1.672 26.246 27.740 0.296 0.000 2.482 242 C HN 0.608 nan 8.230 nan 0.000 0.610 243 M N 3.623 123.278 119.600 0.092 0.000 2.239 243 M HA 0.279 4.759 4.480 0.000 0.000 0.348 243 M C 1.460 177.798 176.300 0.063 0.000 1.239 243 M CA 1.498 56.831 55.300 0.055 0.000 1.114 243 M CB 0.033 32.652 32.600 0.031 0.000 1.641 243 M HN 1.016 nan 8.290 nan 0.000 0.453 244 G N 1.753 110.578 108.800 0.042 0.000 2.205 244 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 244 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 244 G C 0.321 175.260 174.900 0.064 0.000 0.980 244 G CA 0.110 45.237 45.100 0.044 0.000 0.632 244 G HN 1.003 nan 8.290 nan 0.000 0.533 245 G N -0.967 107.886 108.800 0.088 0.000 3.414 245 G HA2 0.542 4.502 3.960 0.000 0.000 0.196 245 G HA3 0.542 4.502 3.960 0.000 0.000 0.196 245 G C 1.356 176.336 174.900 0.134 0.000 1.486 245 G CA 0.440 45.614 45.100 0.124 0.000 0.811 245 G HN 0.227 nan 8.290 nan 0.000 0.704 246 M N -0.138 119.570 119.600 0.179 0.000 2.202 246 M HA -0.018 4.462 4.480 0.000 0.000 0.262 246 M C 0.892 177.231 176.300 0.064 0.000 1.063 246 M CA 1.155 56.591 55.300 0.226 0.000 1.097 246 M CB -0.553 32.176 32.600 0.216 0.000 1.382 246 M HN 0.548 nan 8.290 nan 0.000 0.413 247 N N 0.900 119.630 118.700 0.050 0.000 2.714 247 N HA -0.223 4.517 4.740 0.000 0.000 0.252 247 N C -0.484 175.011 175.510 -0.024 0.000 1.014 247 N CA 0.311 53.360 53.050 -0.002 0.000 0.735 247 N CB -0.349 38.106 38.487 -0.054 0.000 0.924 247 N HN 0.403 nan 8.380 nan 0.000 0.540 248 R N -3.253 117.257 120.500 0.017 0.000 3.922 248 R HA -0.234 4.106 4.340 0.000 0.000 0.447 248 R C -0.571 175.731 176.300 0.003 0.000 1.035 248 R CA 1.373 57.482 56.100 0.015 0.000 1.289 248 R CB -1.270 29.032 30.300 0.004 0.000 1.906 248 R HN 0.443 nan 8.270 nan 0.000 0.540 249 R N 2.269 122.755 120.500 -0.023 0.000 2.298 249 R HA 0.225 4.565 4.340 0.000 0.000 0.310 249 R C -2.016 174.353 176.300 0.115 0.000 1.068 249 R CA -1.557 54.525 56.100 -0.030 0.000 0.957 249 R CB 0.508 30.615 30.300 -0.321 0.000 1.003 249 R HN -0.036 nan 8.270 nan 0.000 0.454 250 P HA 0.074 nan 4.420 nan 0.000 0.271 250 P C -0.439 176.929 177.300 0.113 0.000 1.218 250 P CA 0.046 63.188 63.100 0.069 0.000 0.780 250 P CB 0.690 32.408 31.700 0.030 0.000 0.901 251 I N -0.710 119.858 120.570 -0.003 0.000 2.957 251 I HA 0.633 4.803 4.170 0.000 0.000 0.310 251 I C -0.939 175.097 176.117 -0.135 0.000 1.063 251 I CA -1.620 59.627 61.300 -0.088 0.000 1.033 251 I CB 1.918 39.798 38.000 -0.199 0.000 1.230 251 I HN 0.084 nan 8.210 nan 0.000 0.447 252 L N 1.647 122.770 121.223 -0.166 0.000 2.354 252 L HA 0.583 4.923 4.340 0.000 0.000 0.269 252 L C -0.456 176.233 176.870 -0.302 0.000 1.005 252 L CA -0.595 54.116 54.840 -0.215 0.000 0.819 252 L CB 2.261 44.238 42.059 -0.137 0.000 1.311 252 L HN 0.636 nan 8.230 nan 0.000 0.423 253 T N 3.054 117.286 114.554 -0.536 0.000 2.795 253 T HA 0.598 4.948 4.350 0.000 0.000 0.282 253 T C -0.190 174.231 174.700 -0.466 0.000 0.980 253 T CA -0.217 61.545 62.100 -0.564 0.000 1.012 253 T CB 0.935 69.280 68.868 -0.871 0.000 0.936 253 T HN 0.252 nan 8.240 nan 0.000 0.457 254 I N 4.403 124.836 120.570 -0.227 0.000 2.339 254 I HA 0.390 4.560 4.170 0.000 0.000 0.290 254 I C -0.437 175.673 176.117 -0.010 0.000 0.994 254 I CA -0.859 60.395 61.300 -0.078 0.000 1.191 254 I CB 1.218 39.192 38.000 -0.043 0.000 1.343 254 I HN 0.333 nan 8.210 nan 0.000 0.458 255 I N 5.478 126.120 120.570 0.121 0.000 2.339 255 I HA 0.336 4.506 4.170 0.000 0.000 0.290 255 I C 0.023 176.285 176.117 0.242 0.000 0.994 255 I CA -0.217 61.209 61.300 0.210 0.000 1.191 255 I CB 1.389 39.614 38.000 0.374 0.000 1.343 255 I HN 0.485 nan 8.210 nan 0.000 0.458 256 T N 6.892 121.513 114.554 0.111 0.000 2.807 256 T HA 0.469 4.819 4.350 0.000 0.000 0.279 256 T C -0.338 174.259 174.700 -0.171 0.000 0.993 256 T CA -0.488 61.620 62.100 0.013 0.000 0.970 256 T CB 2.051 70.921 68.868 0.004 0.000 0.950 256 T HN 0.296 nan 8.240 nan 0.000 0.441 257 L N 3.666 124.627 121.223 -0.437 0.000 2.276 257 L HA 0.511 4.851 4.340 0.000 0.000 0.286 257 L C -0.168 176.556 176.870 -0.244 0.000 1.061 257 L CA 0.254 54.758 54.840 -0.561 0.000 0.807 257 L CB 0.393 41.809 42.059 -1.071 0.000 1.177 257 L HN 0.642 nan 8.230 nan 0.000 0.429 258 E N 2.009 122.107 120.200 -0.170 0.000 2.369 258 E HA 0.347 4.697 4.350 0.000 0.000 0.270 258 E C -1.320 175.232 176.600 -0.081 0.000 0.909 258 E CA -0.910 55.436 56.400 -0.090 0.000 0.775 258 E CB 1.606 31.265 29.700 -0.068 0.000 1.270 258 E HN 0.701 nan 8.360 nan 0.000 0.445 259 D N -0.294 120.081 120.400 -0.042 0.000 2.447 259 D HA -0.010 4.630 4.640 0.000 0.000 0.265 259 D C 0.969 177.244 176.300 -0.041 0.000 1.250 259 D CA -0.384 53.593 54.000 -0.038 0.000 1.046 259 D CB 0.318 41.115 40.800 -0.004 0.000 1.095 259 D HN 0.329 nan 8.370 nan 0.000 0.555 260 S N -1.365 114.314 115.700 -0.036 0.000 2.474 260 S HA -0.109 4.361 4.470 0.000 0.000 0.235 260 S C 1.519 176.103 174.600 -0.027 0.000 0.997 260 S CA 0.639 58.818 58.200 -0.034 0.000 0.949 260 S CB -0.535 62.646 63.200 -0.032 0.000 0.766 260 S HN 0.362 nan 8.310 nan 0.000 0.517 261 S N 0.369 116.057 115.700 -0.020 0.000 2.548 261 S HA 0.452 4.922 4.470 0.000 0.000 0.215 261 S C 1.454 176.043 174.600 -0.019 0.000 0.976 261 S CA 0.375 58.565 58.200 -0.017 0.000 0.908 261 S CB 0.123 63.316 63.200 -0.011 0.000 0.781 261 S HN 1.031 nan 8.310 nan 0.000 0.519 262 G N 2.075 110.860 108.800 -0.024 0.000 2.159 262 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 262 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 262 G C -0.227 174.660 174.900 -0.022 0.000 0.986 262 G CA -0.520 44.565 45.100 -0.026 0.000 0.651 262 G HN 0.427 nan 8.290 nan 0.000 0.523 263 N N 0.182 118.873 118.700 -0.015 0.000 2.508 263 N HA 0.374 5.114 4.740 0.000 0.000 0.264 263 N C 0.334 175.844 175.510 -0.001 0.000 1.216 263 N CA -0.343 52.703 53.050 -0.007 0.000 0.943 263 N CB 1.497 39.987 38.487 0.004 0.000 1.113 263 N HN 0.353 nan 8.380 nan 0.000 0.447 264 L N 2.062 123.286 121.223 0.003 0.000 2.462 264 L HA 0.075 4.415 4.340 0.000 0.000 0.272 264 L C 0.645 177.565 176.870 0.084 0.000 1.166 264 L CA 0.531 55.383 54.840 0.021 0.000 0.880 264 L CB 0.148 42.204 42.059 -0.005 0.000 1.142 264 L HN 0.554 nan 8.230 nan 0.000 0.473 265 L N 4.466 125.744 121.223 0.092 0.000 2.685 265 L HA 0.527 4.867 4.340 0.000 0.000 0.235 265 L C 0.853 177.858 176.870 0.225 0.000 1.070 265 L CA 0.275 55.217 54.840 0.171 0.000 0.888 265 L CB 0.194 42.332 42.059 0.132 0.000 1.203 265 L HN 0.792 nan 8.230 nan 0.000 0.499 266 G N 0.003 108.892 108.800 0.148 0.000 2.632 266 G HA2 0.576 4.536 3.960 0.000 0.000 0.292 266 G HA3 0.576 4.536 3.960 0.000 0.000 0.292 266 G C -1.932 173.137 174.900 0.282 0.000 1.465 266 G CA -0.472 44.785 45.100 0.261 0.000 0.824 266 G HN -0.113 nan 8.290 nan 0.000 0.509 267 R N 0.420 121.210 120.500 0.482 0.000 2.604 267 R HA 0.580 4.920 4.340 0.000 0.000 0.270 267 R C -2.288 174.253 176.300 0.402 0.000 1.052 267 R CA -0.618 55.723 56.100 0.401 0.000 0.902 267 R CB 2.554 33.015 30.300 0.268 0.000 1.233 267 R HN 0.595 nan 8.270 nan 0.000 0.455 268 D N 0.322 120.939 120.400 0.363 0.000 2.596 268 D HA 0.533 5.173 4.640 0.000 0.000 0.262 268 D C -1.670 174.781 176.300 0.252 0.000 1.210 268 D CA 0.034 54.191 54.000 0.262 0.000 0.873 268 D CB 2.441 43.344 40.800 0.173 0.000 1.408 268 D HN 0.590 nan 8.370 nan 0.000 0.441 269 S N -0.409 115.449 115.700 0.264 0.000 2.587 269 S HA 0.848 5.318 4.470 0.000 0.000 0.269 269 S C -1.433 173.384 174.600 0.360 0.000 1.154 269 S CA -0.935 57.387 58.200 0.203 0.000 0.824 269 S CB 1.410 64.650 63.200 0.067 0.000 1.118 269 S HN 0.573 nan 8.310 nan 0.000 0.462 270 F N -1.540 118.483 119.950 0.121 0.000 2.678 270 F HA 0.727 5.254 4.527 0.000 0.000 0.308 270 F C -0.794 175.016 175.800 0.016 0.000 1.118 270 F CA -1.052 57.008 58.000 0.100 0.000 0.959 270 F CB 0.640 39.735 39.000 0.157 0.000 1.305 270 F HN 0.658 nan 8.300 nan 0.000 0.443 271 E N 1.262 121.518 120.200 0.093 0.000 2.373 271 E HA 0.595 4.945 4.350 0.000 0.000 0.263 271 E C -1.154 175.398 176.600 -0.079 0.000 1.073 271 E CA -0.792 55.568 56.400 -0.066 0.000 0.894 271 E CB 2.049 31.695 29.700 -0.089 0.000 1.008 271 E HN 0.481 nan 8.360 nan 0.000 0.420 272 V N 2.240 122.029 119.914 -0.208 0.000 2.760 272 V HA 0.385 4.505 4.120 0.000 0.000 0.309 272 V C -0.517 175.378 176.094 -0.331 0.000 1.077 272 V CA -0.801 61.322 62.300 -0.294 0.000 0.910 272 V CB 1.960 33.514 31.823 -0.449 0.000 1.008 272 V HN 0.577 nan 8.190 nan 0.000 0.424 273 R N 3.232 123.494 120.500 -0.397 0.000 2.439 273 R HA 0.735 5.075 4.340 0.000 0.000 0.310 273 R C -1.799 174.424 176.300 -0.128 0.000 0.955 273 R CA -0.398 55.551 56.100 -0.252 0.000 0.853 273 R CB 1.916 32.040 30.300 -0.293 0.000 1.171 273 R HN 0.539 nan 8.270 nan 0.000 0.449 274 V N 5.454 125.344 119.914 -0.040 0.000 2.383 274 V HA 0.413 4.533 4.120 0.000 0.000 0.275 274 V C 0.177 176.420 176.094 0.249 0.000 1.036 274 V CA -0.442 61.892 62.300 0.057 0.000 0.889 274 V CB 0.498 32.333 31.823 0.020 0.000 0.985 274 V HN 1.001 nan 8.190 nan 0.000 0.459 275 C N 2.543 122.022 119.300 0.299 0.000 3.332 275 C HA 0.870 5.330 4.460 0.000 0.000 0.329 275 C C 1.385 176.566 174.990 0.320 0.000 1.434 275 C CA -0.186 59.022 59.018 0.315 0.000 1.314 275 C CB 1.317 29.173 27.740 0.193 0.000 1.664 275 C HN 0.863 nan 8.230 nan 0.000 0.457 276 A N -0.615 122.306 122.820 0.168 0.000 1.929 276 A HA 0.148 4.468 4.320 0.000 0.000 0.216 276 A C 1.121 178.773 177.584 0.113 0.000 1.176 276 A CA 1.784 53.907 52.037 0.143 0.000 0.628 276 A CB -0.508 18.497 19.000 0.009 0.000 0.816 276 A HN 1.413 nan 8.150 nan 0.000 0.444 277 C N 0.095 119.446 119.300 0.084 0.000 3.002 277 C HA 0.556 5.016 4.460 0.000 0.000 0.248 277 C C -1.807 173.214 174.990 0.051 0.000 1.153 277 C CA -1.610 57.442 59.018 0.056 0.000 1.502 277 C CB 0.172 27.925 27.740 0.022 0.000 1.805 277 C HN 0.313 nan 8.230 nan 0.000 0.450 278 P HA -0.062 nan 4.420 nan 0.000 0.216 278 P C 1.615 178.860 177.300 -0.092 0.000 1.150 278 P CA 1.912 65.062 63.100 0.084 0.000 0.837 278 P CB 0.163 31.948 31.700 0.141 0.000 0.786 279 G N -0.130 108.631 108.800 -0.065 0.000 2.421 279 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 1.752 176.559 174.900 -0.154 0.000 1.171 279 G CA 0.751 45.784 45.100 -0.111 0.000 0.775 279 G HN 0.214 nan 8.290 nan 0.000 0.543 280 R N 0.290 120.730 120.500 -0.100 0.000 2.081 280 R HA -0.086 4.254 4.340 0.000 0.000 0.235 280 R C 2.011 178.227 176.300 -0.139 0.000 1.131 280 R CA 1.785 57.828 56.100 -0.095 0.000 0.960 280 R CB -0.284 29.987 30.300 -0.048 0.000 0.856 280 R HN 0.192 nan 8.270 nan 0.000 0.436 281 D N -0.111 120.201 120.400 -0.148 0.000 2.144 281 D HA -0.164 4.476 4.640 0.000 0.000 0.200 281 D C 1.889 177.907 176.300 -0.469 0.000 0.978 281 D CA 0.955 54.863 54.000 -0.154 0.000 0.833 281 D CB -0.212 40.623 40.800 0.058 0.000 0.961 281 D HN 0.289 nan 8.370 nan 0.000 0.470 282 R N 0.870 120.816 120.500 -0.924 0.000 2.073 282 R HA -0.046 4.294 4.340 0.000 0.000 0.234 282 R C 2.184 178.191 176.300 -0.489 0.000 1.134 282 R CA 0.962 56.328 56.100 -1.224 0.000 0.952 282 R CB 0.118 29.770 30.300 -1.080 0.000 0.850 282 R HN 0.066 nan 8.270 nan 0.000 0.433 283 R N -0.480 119.831 120.500 -0.314 0.000 2.081 283 R HA -0.087 4.253 4.340 0.000 0.000 0.235 283 R C 2.272 178.495 176.300 -0.128 0.000 1.131 283 R CA 2.055 58.050 56.100 -0.174 0.000 0.960 283 R CB -0.496 29.729 30.300 -0.124 0.000 0.856 283 R HN 0.297 nan 8.270 nan 0.000 0.436 284 T N 0.997 115.478 114.554 -0.121 0.000 2.708 284 T HA -0.135 4.215 4.350 0.000 0.000 0.266 284 T C 1.602 176.277 174.700 -0.043 0.000 1.037 284 T CA 1.337 63.398 62.100 -0.065 0.000 1.146 284 T CB -0.112 68.730 68.868 -0.043 0.000 0.865 284 T HN 0.380 nan 8.240 nan 0.000 0.435 285 E N 0.727 120.902 120.200 -0.042 0.000 2.150 285 E HA -0.107 4.243 4.350 0.000 0.000 0.193 285 E C 2.346 178.947 176.600 0.002 0.000 0.985 285 E CA 0.796 57.212 56.400 0.025 0.000 0.814 285 E CB -0.040 29.754 29.700 0.157 0.000 0.752 285 E HN 0.595 nan 8.360 nan 0.000 0.466 286 E N 0.594 120.766 120.200 -0.045 0.000 2.072 286 E HA -0.186 4.164 4.350 0.000 0.000 0.190 286 E C 2.000 178.582 176.600 -0.031 0.000 0.982 286 E CA 0.728 57.103 56.400 -0.041 0.000 0.803 286 E CB 0.069 29.726 29.700 -0.071 0.000 0.755 286 E HN 0.050 nan 8.360 nan 0.000 0.453 287 E N 1.606 121.783 120.200 -0.037 0.000 2.110 287 E HA -0.171 4.179 4.350 0.000 0.000 0.193 287 E C 1.387 177.978 176.600 -0.015 0.000 0.988 287 E CA 1.473 57.857 56.400 -0.027 0.000 0.804 287 E CB -0.259 29.423 29.700 -0.030 0.000 0.745 287 E HN 0.253 nan 8.360 nan 0.000 0.458 288 N N -0.537 118.156 118.700 -0.011 0.000 2.166 288 N HA -0.153 4.587 4.740 0.000 0.000 0.186 288 N C 1.626 177.136 175.510 0.001 0.000 1.019 288 N CA 0.858 53.907 53.050 -0.002 0.000 0.856 288 N CB -0.144 38.347 38.487 0.007 0.000 0.993 288 N HN 0.121 nan 8.380 nan 0.000 0.426 289 L N 1.802 123.025 121.223 0.001 0.000 2.083 289 L HA -0.033 4.307 4.340 0.000 0.000 0.209 289 L C 0.935 177.804 176.870 -0.002 0.000 1.083 289 L CA 1.324 56.165 54.840 0.001 0.000 0.752 289 L CB -0.292 41.768 42.059 0.001 0.000 0.899 289 L HN 0.018 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.496 120.500 -0.006 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535