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 2wgx_1_B DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNF MCYSSCMGGM DATA SEQUENCE NRRPILIIIT LEDSSGNLLG RDSFEVRVCA CPGRDRRTEE ENLRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.087 176.094 -0.011 0.000 1.182 97 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 97 V CB 0.000 31.828 31.823 0.008 0.000 1.184 98 P HA 0.305 nan 4.420 nan 0.000 0.269 98 P C 0.027 177.319 177.300 -0.014 0.000 1.209 98 P CA 0.199 63.287 63.100 -0.020 0.000 0.776 98 P CB 0.613 32.297 31.700 -0.025 0.000 0.876 99 S N 1.036 116.728 115.700 -0.013 0.000 2.562 99 S HA 0.025 4.495 4.470 0.000 0.000 0.281 99 S C 0.814 175.418 174.600 0.007 0.000 1.333 99 S CA -0.259 57.937 58.200 -0.006 0.000 1.052 99 S CB 0.195 63.385 63.200 -0.016 0.000 0.884 99 S HN 0.576 nan 8.310 nan 0.000 0.506 100 Q N 2.598 122.408 119.800 0.016 0.000 2.179 100 Q HA 0.274 4.614 4.340 0.000 0.000 0.213 100 Q C -0.451 175.583 176.000 0.057 0.000 0.833 100 Q CA -0.555 55.266 55.803 0.030 0.000 0.990 100 Q CB 0.179 28.927 28.738 0.017 0.000 1.132 100 Q HN 0.376 nan 8.270 nan 0.000 0.493 101 K N 2.385 122.818 120.400 0.055 0.000 2.416 101 K HA 0.140 4.460 4.320 0.000 0.000 0.283 101 K C -0.281 176.398 176.600 0.132 0.000 1.037 101 K CA 0.106 56.439 56.287 0.077 0.000 0.995 101 K CB 0.897 33.430 32.500 0.054 0.000 0.938 101 K HN 0.092 nan 8.250 nan 0.000 0.475 102 T N 3.164 117.803 114.554 0.142 0.000 2.908 102 T HA -0.022 4.328 4.350 0.000 0.000 0.301 102 T C -0.374 174.478 174.700 0.253 0.000 1.019 102 T CA 0.502 62.710 62.100 0.180 0.000 1.152 102 T CB -0.158 68.792 68.868 0.136 0.000 0.966 102 T HN 0.418 nan 8.240 nan 0.000 0.540 103 Y N 2.283 122.655 120.300 0.119 0.000 2.294 103 Y HA 0.234 4.784 4.550 0.000 0.000 0.329 103 Y C 0.774 176.769 175.900 0.159 0.000 1.135 103 Y CA -0.749 57.417 58.100 0.110 0.000 1.213 103 Y CB 0.787 39.300 38.460 0.088 0.000 1.141 103 Y HN 0.651 nan 8.280 nan 0.000 0.446 104 Q N 3.951 123.625 119.800 -0.210 0.000 2.167 104 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 104 Q C 1.181 176.990 176.000 -0.318 0.000 0.970 104 Q CA 1.134 56.852 55.803 -0.141 0.000 0.855 104 Q CB 0.095 28.781 28.738 -0.087 0.000 0.911 104 Q HN 1.043 nan 8.270 nan 0.000 0.438 105 G N 0.279 108.546 108.800 -0.888 0.000 2.752 105 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 105 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 105 G C 0.482 175.179 174.900 -0.338 0.000 1.367 105 G CA -0.017 44.624 45.100 -0.766 0.000 0.879 105 G HN 0.257 nan 8.290 nan 0.000 0.563 106 S N -0.799 114.713 115.700 -0.313 0.000 2.419 106 S HA -0.065 4.405 4.470 0.000 0.000 0.233 106 S C 1.694 175.984 174.600 -0.517 0.000 1.016 106 S CA 2.356 60.288 58.200 -0.447 0.000 0.974 106 S CB -0.241 62.572 63.200 -0.645 0.000 0.786 106 S HN 0.507 nan 8.310 nan 0.000 0.492 107 Y N 0.689 120.960 120.300 -0.047 0.000 2.466 107 Y HA 0.361 4.911 4.550 0.000 0.000 0.272 107 Y C 1.603 177.517 175.900 0.023 0.000 1.169 107 Y CA -0.330 57.759 58.100 -0.019 0.000 1.285 107 Y CB -0.372 38.059 38.460 -0.048 0.000 1.078 107 Y HN 0.245 nan 8.280 nan 0.000 0.523 108 G N 1.108 109.959 108.800 0.084 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 -0.220 174.772 174.900 0.153 0.000 1.075 108 G CA -0.177 44.968 45.100 0.075 0.000 0.960 108 G HN 0.339 nan 8.290 nan 0.000 0.502 109 F N 2.402 122.368 119.950 0.027 0.000 2.427 109 F HA 0.721 5.248 4.527 0.000 0.000 0.352 109 F C 0.682 176.528 175.800 0.075 0.000 1.100 109 F CA -0.745 57.291 58.000 0.060 0.000 1.191 109 F CB 0.644 39.670 39.000 0.044 0.000 1.128 109 F HN 0.574 nan 8.300 nan 0.000 0.533 110 R N 6.213 126.332 120.500 -0.636 0.000 2.692 110 R HA 0.462 4.802 4.340 0.000 0.000 0.269 110 R C -2.179 173.834 176.300 -0.479 0.000 1.030 110 R CA -0.881 54.888 56.100 -0.552 0.000 0.882 110 R CB 0.644 30.837 30.300 -0.179 0.000 1.250 110 R HN 0.759 nan 8.270 nan 0.000 0.465 111 L N 0.205 121.238 121.223 -0.317 0.000 2.439 111 L HA 0.806 5.146 4.340 0.000 0.000 0.259 111 L C 0.847 177.629 176.870 -0.147 0.000 1.129 111 L CA -0.497 54.193 54.840 -0.251 0.000 0.803 111 L CB 1.354 43.252 42.059 -0.269 0.000 1.161 111 L HN 0.945 nan 8.230 nan 0.000 0.462 112 G N -0.014 108.615 108.800 -0.284 0.000 2.690 112 G HA2 0.726 4.686 3.960 0.000 0.000 0.291 112 G HA3 0.726 4.686 3.960 0.000 0.000 0.291 112 G C -1.787 172.671 174.900 -0.737 0.000 1.403 112 G CA -0.374 44.594 45.100 -0.221 0.000 0.864 112 G HN 0.277 nan 8.290 nan 0.000 0.480 113 F N -0.395 119.414 119.950 -0.235 0.000 2.588 113 F HA 0.518 5.045 4.527 0.000 0.000 0.310 113 F C 0.489 176.154 175.800 -0.225 0.000 1.082 113 F CA -0.927 56.892 58.000 -0.301 0.000 0.929 113 F CB 1.978 40.605 39.000 -0.622 0.000 1.254 113 F HN 0.213 nan 8.300 nan 0.000 0.455 114 L N 1.585 122.836 121.223 0.047 0.000 2.479 114 L HA 0.110 4.450 4.340 0.000 0.000 0.270 114 L C -0.429 176.386 176.870 -0.092 0.000 1.236 114 L CA -0.101 54.762 54.840 0.038 0.000 0.823 114 L CB 0.147 42.261 42.059 0.092 0.000 1.098 114 L HN 0.592 nan 8.230 nan 0.000 0.500 115 H N -0.192 118.964 119.070 0.143 0.000 2.746 115 H HA 0.189 4.745 4.556 0.000 0.000 0.269 115 H C 0.293 175.679 175.328 0.095 0.000 1.248 115 H CA -0.189 55.933 56.048 0.125 0.000 1.258 115 H CB 0.821 30.641 29.762 0.097 0.000 1.441 115 H HN 0.455 nan 8.280 nan 0.000 0.508 116 S N 1.911 117.698 115.700 0.145 0.000 2.535 116 S HA 0.259 4.729 4.470 0.000 0.000 0.214 116 S C 1.238 175.887 174.600 0.082 0.000 0.980 116 S CA 0.257 58.521 58.200 0.107 0.000 0.907 116 S CB 0.340 63.597 63.200 0.096 0.000 0.790 116 S HN 1.066 nan 8.310 nan 0.000 0.510 117 G N 1.781 110.630 108.800 0.082 0.000 2.741 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 117 G C 0.195 175.103 174.900 0.013 0.000 1.364 117 G CA 0.049 45.176 45.100 0.046 0.000 0.866 117 G HN 0.701 nan 8.290 nan 0.000 0.555 118 T N -2.609 111.940 114.554 -0.009 0.000 3.337 118 T HA 0.729 5.079 4.350 0.000 0.000 0.299 118 T C 0.859 175.542 174.700 -0.028 0.000 0.998 118 T CA 1.281 63.356 62.100 -0.040 0.000 0.948 118 T CB 0.350 69.173 68.868 -0.076 0.000 1.170 118 T HN 2.267 nan 8.240 nan 0.000 0.508 119 A N 1.745 124.561 122.820 -0.007 0.000 2.531 119 A HA 0.320 4.640 4.320 0.000 0.000 0.236 119 A C 1.349 178.933 177.584 -0.000 0.000 1.062 119 A CA -0.162 51.874 52.037 -0.001 0.000 0.760 119 A CB 0.217 19.223 19.000 0.010 0.000 0.995 119 A HN 0.522 nan 8.150 nan 0.000 0.501 120 K N 1.174 121.574 120.400 -0.001 0.000 2.281 120 K HA -0.135 4.185 4.320 0.000 0.000 0.203 120 K C 1.983 178.593 176.600 0.017 0.000 1.046 120 K CA 1.668 57.958 56.287 0.003 0.000 0.938 120 K CB -0.060 32.441 32.500 0.002 0.000 0.737 120 K HN 0.848 nan 8.250 nan 0.000 0.458 121 S N -0.040 115.672 115.700 0.019 0.000 2.527 121 S HA 0.023 4.493 4.470 0.000 0.000 0.222 121 S C 0.864 175.485 174.600 0.035 0.000 0.985 121 S CA -0.418 57.799 58.200 0.027 0.000 0.921 121 S CB -0.056 63.158 63.200 0.024 0.000 0.772 121 S HN 0.050 nan 8.310 nan 0.000 0.529 122 V N 3.605 123.539 119.914 0.034 0.000 2.763 122 V HA 0.183 4.303 4.120 0.000 0.000 0.306 122 V C 1.685 177.816 176.094 0.061 0.000 1.059 122 V CA 1.128 63.455 62.300 0.044 0.000 1.138 122 V CB 1.136 32.983 31.823 0.041 0.000 0.940 122 V HN 0.718 nan 8.190 nan 0.000 0.489 123 T N 1.913 116.507 114.554 0.067 0.000 3.037 123 T HA 0.159 4.509 4.350 0.000 0.000 0.251 123 T C 0.394 175.160 174.700 0.110 0.000 1.079 123 T CA 0.452 62.601 62.100 0.082 0.000 1.067 123 T CB -0.052 68.855 68.868 0.065 0.000 0.948 123 T HN 0.734 nan 8.240 nan 0.000 0.496 124 C N 1.316 120.683 119.300 0.112 0.000 2.871 124 C HA 0.733 5.193 4.460 0.000 0.000 0.378 124 C C -1.024 174.053 174.990 0.146 0.000 1.052 124 C CA -0.124 58.984 59.018 0.149 0.000 1.250 124 C CB 0.787 28.616 27.740 0.149 0.000 1.689 124 C HN 0.515 nan 8.230 nan 0.000 0.506 125 T N 4.150 118.812 114.554 0.180 0.000 2.982 125 T HA 0.577 4.927 4.350 0.000 0.000 0.321 125 T C -1.957 172.873 174.700 0.217 0.000 1.229 125 T CA -0.196 61.999 62.100 0.158 0.000 1.044 125 T CB 1.300 70.216 68.868 0.080 0.000 1.184 125 T HN 0.816 nan 8.240 nan 0.000 0.477 126 Y N 3.186 123.489 120.300 0.005 0.000 2.377 126 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 126 Y C -0.128 175.737 175.900 -0.058 0.000 1.011 126 Y CA -0.721 57.310 58.100 -0.116 0.000 1.093 126 Y CB 1.824 40.054 38.460 -0.384 0.000 1.201 126 Y HN 0.548 nan 8.280 nan 0.000 0.455 127 S N 8.016 123.267 115.700 -0.749 0.000 2.423 127 S HA 0.381 4.851 4.470 0.000 0.000 0.317 127 S C -2.136 171.886 174.600 -0.965 0.000 1.065 127 S CA -1.714 56.137 58.200 -0.582 0.000 1.111 127 S CB 0.960 64.059 63.200 -0.169 0.000 0.968 127 S HN 0.646 nan 8.310 nan 0.000 0.474 128 P HA 0.006 nan 4.420 nan 0.000 0.217 128 P C 1.330 178.544 177.300 -0.143 0.000 1.150 128 P CA 1.035 63.988 63.100 -0.245 0.000 0.832 128 P CB 0.086 31.811 31.700 0.042 0.000 0.787 129 A N -0.792 121.956 122.820 -0.121 0.000 1.972 129 A HA -0.105 4.215 4.320 0.000 0.000 0.219 129 A C 1.981 179.530 177.584 -0.057 0.000 1.169 129 A CA 1.363 53.364 52.037 -0.060 0.000 0.635 129 A CB -1.430 17.543 19.000 -0.044 0.000 0.810 129 A HN 0.167 nan 8.150 nan 0.000 0.446 130 L N -1.413 119.753 121.223 -0.096 0.000 2.616 130 L HA 0.121 4.461 4.340 0.000 0.000 0.229 130 L C 0.692 177.516 176.870 -0.077 0.000 1.110 130 L CA 0.131 54.936 54.840 -0.059 0.000 0.884 130 L CB -0.234 41.822 42.059 -0.005 0.000 1.115 130 L HN 0.462 nan 8.230 nan 0.000 0.481 131 N N 2.122 120.743 118.700 -0.132 0.000 2.699 131 N HA -0.269 4.471 4.740 0.000 0.000 0.256 131 N C -0.228 175.273 175.510 -0.016 0.000 0.993 131 N CA 0.843 53.876 53.050 -0.030 0.000 0.759 131 N CB -0.637 37.922 38.487 0.120 0.000 0.906 131 N HN 0.438 nan 8.380 nan 0.000 0.541 132 K N 0.808 121.058 120.400 -0.251 0.000 2.535 132 K HA 0.455 4.775 4.320 0.000 0.000 0.250 132 K C -1.360 175.108 176.600 -0.221 0.000 0.948 132 K CA -0.931 55.240 56.287 -0.195 0.000 0.796 132 K CB 0.835 33.169 32.500 -0.276 0.000 1.216 132 K HN 0.115 nan 8.250 nan 0.000 0.432 133 L N 4.729 125.906 121.223 -0.077 0.000 2.312 133 L HA 0.541 4.881 4.340 0.000 0.000 0.281 133 L C -1.593 175.169 176.870 -0.180 0.000 1.070 133 L CA 0.115 54.966 54.840 0.017 0.000 0.805 133 L CB 0.502 42.619 42.059 0.096 0.000 1.174 133 L HN 0.510 nan 8.230 nan 0.000 0.434 134 F N 4.465 124.423 119.950 0.014 0.000 2.467 134 F HA 0.617 5.144 4.527 0.000 0.000 0.336 134 F C 0.225 176.059 175.800 0.057 0.000 1.123 134 F CA -0.533 57.478 58.000 0.018 0.000 0.964 134 F CB 1.408 40.411 39.000 0.005 0.000 1.136 134 F HN 0.713 nan 8.300 nan 0.000 0.447 135 C N 0.878 120.300 119.300 0.203 0.000 3.241 135 C HA 0.706 5.166 4.460 0.000 0.000 0.312 135 C C -0.796 174.301 174.990 0.178 0.000 1.350 135 C CA -1.075 58.060 59.018 0.195 0.000 1.415 135 C CB 1.347 29.222 27.740 0.224 0.000 1.770 135 C HN 0.848 nan 8.230 nan 0.000 0.466 136 Q N 0.552 120.449 119.800 0.161 0.000 2.256 136 Q HA 0.484 4.824 4.340 0.000 0.000 0.232 136 Q C -0.363 175.680 176.000 0.071 0.000 0.965 136 Q CA -0.686 55.206 55.803 0.148 0.000 0.908 136 Q CB 1.045 29.864 28.738 0.134 0.000 1.209 136 Q HN 0.703 nan 8.270 nan 0.000 0.489 137 L N 1.709 122.902 121.223 -0.051 0.000 2.628 137 L HA 0.019 4.359 4.340 0.000 0.000 0.274 137 L C 0.404 177.217 176.870 -0.095 0.000 1.209 137 L CA 1.644 56.333 54.840 -0.251 0.000 0.930 137 L CB -0.319 41.364 42.059 -0.626 0.000 1.183 137 L HN 0.862 nan 8.230 nan 0.000 0.492 138 A N 2.659 125.446 122.820 -0.056 0.000 2.945 138 A HA -0.221 4.099 4.320 0.000 0.000 0.263 138 A C 0.861 178.451 177.584 0.009 0.000 1.293 138 A CA 1.439 53.460 52.037 -0.027 0.000 0.944 138 A CB -2.089 16.876 19.000 -0.058 0.000 1.093 138 A HN 0.659 nan 8.150 nan 0.000 0.786 139 K N 0.551 120.976 120.400 0.041 0.000 2.107 139 K HA 0.424 4.744 4.320 0.000 0.000 0.251 139 K C 0.388 177.013 176.600 0.042 0.000 1.012 139 K CA 0.010 56.322 56.287 0.041 0.000 0.920 139 K CB 0.222 32.758 32.500 0.060 0.000 1.033 139 K HN 0.346 nan 8.250 nan 0.000 0.478 140 T N 1.324 115.872 114.554 -0.009 0.000 2.867 140 T HA 0.042 4.392 4.350 0.000 0.000 0.297 140 T C -0.003 174.686 174.700 -0.019 0.000 0.989 140 T CA 0.051 62.105 62.100 -0.077 0.000 1.159 140 T CB -0.290 68.441 68.868 -0.228 0.000 0.928 140 T HN 0.416 nan 8.240 nan 0.000 0.538 141 C N 7.559 126.893 119.300 0.057 0.000 2.335 141 C HA 0.401 4.861 4.460 0.000 0.000 0.318 141 C C -2.332 172.761 174.990 0.173 0.000 1.150 141 C CA -1.789 57.342 59.018 0.187 0.000 1.466 141 C CB 0.259 28.258 27.740 0.433 0.000 2.024 141 C HN 0.625 nan 8.230 nan 0.000 0.429 142 P HA 0.344 nan 4.420 nan 0.000 0.281 142 P C -0.702 176.652 177.300 0.089 0.000 1.252 142 P CA 0.079 63.266 63.100 0.145 0.000 0.778 142 P CB 0.834 32.593 31.700 0.098 0.000 0.895 143 V N 4.586 124.523 119.914 0.039 0.000 2.531 143 V HA 0.272 4.392 4.120 0.000 0.000 0.301 143 V C 0.064 176.033 176.094 -0.208 0.000 1.034 143 V CA -0.598 61.594 62.300 -0.179 0.000 0.865 143 V CB 1.643 33.503 31.823 0.062 0.000 0.995 143 V HN 0.457 nan 8.190 nan 0.000 0.424 144 Q N 4.176 123.764 119.800 -0.353 0.000 2.230 144 Q HA 0.682 5.022 4.340 0.000 0.000 0.248 144 Q C -1.169 174.675 176.000 -0.260 0.000 0.915 144 Q CA -0.502 55.127 55.803 -0.291 0.000 0.900 144 Q CB 2.130 30.742 28.738 -0.210 0.000 1.229 144 Q HN 0.583 nan 8.270 nan 0.000 0.439 145 L N 1.907 122.968 121.223 -0.270 0.000 2.305 145 L HA 0.494 4.834 4.340 0.000 0.000 0.284 145 L C -1.150 175.567 176.870 -0.255 0.000 1.013 145 L CA -0.653 54.124 54.840 -0.104 0.000 0.819 145 L CB 0.744 42.921 42.059 0.198 0.000 1.227 145 L HN 0.534 nan 8.230 nan 0.000 0.417 146 W N 3.637 124.883 121.300 -0.089 0.000 2.587 146 W HA 0.666 5.326 4.660 0.000 0.000 0.324 146 W C -0.423 176.106 176.519 0.017 0.000 1.040 146 W CA -0.696 56.629 57.345 -0.034 0.000 1.222 146 W CB 2.082 31.489 29.460 -0.087 0.000 1.381 146 W HN 0.212 nan 8.180 nan 0.000 0.483 147 V N -0.796 119.291 119.914 0.288 0.000 2.962 147 V HA 0.496 4.616 4.120 0.000 0.000 0.313 147 V C -0.006 176.214 176.094 0.211 0.000 1.099 147 V CA -0.824 61.620 62.300 0.240 0.000 0.971 147 V CB 2.367 34.303 31.823 0.188 0.000 1.028 147 V HN 0.541 nan 8.190 nan 0.000 0.430 148 D N 1.495 121.999 120.400 0.172 0.000 2.213 148 D HA 0.089 4.729 4.640 0.000 0.000 0.205 148 D C 0.973 177.351 176.300 0.131 0.000 0.961 148 D CA 1.725 55.804 54.000 0.131 0.000 0.853 148 D CB 0.477 41.329 40.800 0.086 0.000 0.967 148 D HN 0.887 nan 8.370 nan 0.000 0.496 149 S N -1.339 114.462 115.700 0.169 0.000 2.588 149 S HA 0.437 4.907 4.470 0.000 0.000 0.275 149 S C -0.453 174.251 174.600 0.175 0.000 1.130 149 S CA -0.867 57.438 58.200 0.174 0.000 0.855 149 S CB 2.121 65.428 63.200 0.178 0.000 1.116 149 S HN -0.180 nan 8.310 nan 0.000 0.472 150 T N 4.327 118.942 114.554 0.102 0.000 2.779 150 T HA 0.429 4.779 4.350 0.000 0.000 0.296 150 T C -2.221 172.360 174.700 -0.198 0.000 0.938 150 T CA -0.476 61.626 62.100 0.002 0.000 1.119 150 T CB 0.149 69.050 68.868 0.055 0.000 0.891 150 T HN 0.528 nan 8.240 nan 0.000 0.526 151 P HA 0.329 nan 4.420 nan 0.000 0.274 151 P C -2.677 174.366 177.300 -0.428 0.000 1.246 151 P CA -1.872 60.600 63.100 -1.046 0.000 0.795 151 P CB -0.451 30.487 31.700 -1.270 0.000 1.006 152 P HA 0.198 nan 4.420 nan 0.000 0.269 152 P C -2.333 174.925 177.300 -0.071 0.000 1.215 152 P CA -0.979 62.053 63.100 -0.113 0.000 0.780 152 P CB -1.274 30.389 31.700 -0.063 0.000 0.898 153 P HA 0.071 nan 4.420 nan 0.000 0.265 153 P C 0.952 178.243 177.300 -0.015 0.000 1.193 153 P CA 1.174 64.271 63.100 -0.005 0.000 0.765 153 P CB 0.057 31.753 31.700 -0.007 0.000 0.823 154 G N 1.366 110.161 108.800 -0.008 0.000 2.213 154 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 154 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 154 G C 0.350 175.235 174.900 -0.025 0.000 0.992 154 G CA -0.072 45.018 45.100 -0.017 0.000 0.632 154 G HN 0.607 nan 8.290 nan 0.000 0.511 155 T N 2.579 117.109 114.554 -0.039 0.000 2.940 155 T HA 0.504 4.854 4.350 0.000 0.000 0.309 155 T C 0.673 175.366 174.700 -0.012 0.000 1.056 155 T CA 0.363 62.418 62.100 -0.076 0.000 1.137 155 T CB 0.847 69.593 68.868 -0.204 0.000 0.976 155 T HN 0.460 nan 8.240 nan 0.000 0.547 156 R N 0.938 121.414 120.500 -0.040 0.000 2.912 156 R HA 0.736 5.076 4.340 0.000 0.000 0.262 156 R C -1.448 174.836 176.300 -0.026 0.000 1.057 156 R CA -0.949 55.143 56.100 -0.012 0.000 0.981 156 R CB 1.954 32.239 30.300 -0.023 0.000 1.201 156 R HN 0.345 nan 8.270 nan 0.000 0.484 157 V N 1.710 121.630 119.914 0.011 0.000 2.482 157 V HA 0.426 4.546 4.120 0.000 0.000 0.295 157 V C -0.347 175.785 176.094 0.063 0.000 1.026 157 V CA -0.793 61.529 62.300 0.037 0.000 0.856 157 V CB 1.666 33.561 31.823 0.120 0.000 1.001 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.180 123.714 120.500 0.056 0.000 2.589 158 R HA 0.857 5.197 4.340 0.000 0.000 0.293 158 R C -0.559 175.795 176.300 0.091 0.000 0.963 158 R CA -0.336 55.799 56.100 0.059 0.000 0.905 158 R CB 1.833 32.145 30.300 0.020 0.000 1.144 158 R HN 0.825 nan 8.270 nan 0.000 0.459 159 A N 4.947 127.814 122.820 0.078 0.000 2.342 159 A HA 0.624 4.944 4.320 0.000 0.000 0.323 159 A C -1.028 176.544 177.584 -0.020 0.000 1.125 159 A CA -0.763 51.275 52.037 0.001 0.000 0.785 159 A CB 1.472 20.377 19.000 -0.157 0.000 1.221 159 A HN 0.800 nan 8.150 nan 0.000 0.463 160 M N 2.399 121.968 119.600 -0.051 0.000 2.433 160 M HA 0.683 5.163 4.480 0.000 0.000 0.290 160 M C -1.046 175.189 176.300 -0.108 0.000 1.173 160 M CA -0.515 54.750 55.300 -0.058 0.000 0.905 160 M CB 2.048 34.621 32.600 -0.044 0.000 1.692 160 M HN 0.915 nan 8.290 nan 0.000 0.462 161 A N 4.767 127.513 122.820 -0.123 0.000 2.312 161 A HA 0.859 5.179 4.320 0.000 0.000 0.326 161 A C -0.877 176.572 177.584 -0.225 0.000 1.172 161 A CA -0.759 51.166 52.037 -0.187 0.000 0.821 161 A CB 0.582 19.471 19.000 -0.185 0.000 1.166 161 A HN 0.922 nan 8.150 nan 0.000 0.493 162 I N -1.859 118.568 120.570 -0.238 0.000 2.828 162 I HA 0.653 4.823 4.170 0.000 0.000 0.302 162 I C -1.314 174.649 176.117 -0.255 0.000 1.101 162 I CA -1.125 60.040 61.300 -0.225 0.000 1.031 162 I CB 1.546 39.488 38.000 -0.097 0.000 1.231 162 I HN 0.548 nan 8.210 nan 0.000 0.427 163 Y N 2.622 122.907 120.300 -0.025 0.000 2.411 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.333 163 Y C 1.508 177.411 175.900 0.004 0.000 1.186 163 Y CA 0.017 58.114 58.100 -0.005 0.000 1.381 163 Y CB 0.868 39.356 38.460 0.046 0.000 1.273 163 Y HN 0.657 nan 8.280 nan 0.000 0.546 164 K N 1.533 122.035 120.400 0.170 0.000 2.116 164 K HA -0.066 4.254 4.320 0.000 0.000 0.203 164 K C -0.140 176.519 176.600 0.099 0.000 1.052 164 K CA 0.768 57.108 56.287 0.089 0.000 0.952 164 K CB 0.159 32.689 32.500 0.049 0.000 0.729 164 K HN 0.739 nan 8.250 nan 0.000 0.446 165 Q N 0.608 120.495 119.800 0.145 0.000 2.327 165 Q HA 0.008 4.348 4.340 0.000 0.000 0.254 165 Q C 0.836 176.863 176.000 0.044 0.000 0.952 165 Q CA -0.173 55.687 55.803 0.094 0.000 0.884 165 Q CB 1.731 30.550 28.738 0.136 0.000 1.224 165 Q HN 0.137 nan 8.270 nan 0.000 0.422 166 S N 2.026 117.721 115.700 -0.008 0.000 2.372 166 S HA -0.240 4.230 4.470 0.000 0.000 0.227 166 S C 1.650 176.200 174.600 -0.083 0.000 1.044 166 S CA 2.146 60.327 58.200 -0.032 0.000 1.050 166 S CB -0.012 63.165 63.200 -0.040 0.000 0.901 166 S HN 0.785 nan 8.310 nan 0.000 0.447 167 Q N -1.120 118.557 119.800 -0.206 0.000 2.472 167 Q HA -0.056 4.284 4.340 0.000 0.000 0.208 167 Q C 0.688 176.442 176.000 -0.410 0.000 0.958 167 Q CA 1.076 56.681 55.803 -0.329 0.000 0.932 167 Q CB -0.429 28.046 28.738 -0.437 0.000 1.007 167 Q HN 0.736 nan 8.270 nan 0.000 0.508 168 H N 0.379 119.427 119.070 -0.037 0.000 3.046 168 H HA 0.199 4.755 4.556 0.000 0.000 0.262 168 H C 1.996 177.376 175.328 0.088 0.000 1.044 168 H CA 0.732 56.737 56.048 -0.072 0.000 1.209 168 H CB 0.239 29.845 29.762 -0.259 0.000 1.507 168 H HN 0.399 nan 8.280 nan 0.000 0.507 169 M N 0.492 120.201 119.600 0.182 0.000 2.358 169 M HA -0.053 4.427 4.480 0.000 0.000 0.264 169 M C 1.792 178.173 176.300 0.135 0.000 1.064 169 M CA 1.935 57.339 55.300 0.174 0.000 1.093 169 M CB -0.750 31.905 32.600 0.093 0.000 1.401 169 M HN -0.024 nan 8.290 nan 0.000 0.440 170 T N -1.888 112.729 114.554 0.105 0.000 3.113 170 T HA 0.077 4.427 4.350 0.000 0.000 0.256 170 T C 0.527 175.293 174.700 0.110 0.000 1.131 170 T CA 0.069 62.219 62.100 0.083 0.000 1.074 170 T CB -0.241 68.660 68.868 0.054 0.000 0.944 170 T HN 0.648 nan 8.240 nan 0.000 0.516 171 E N 1.513 121.817 120.200 0.173 0.000 2.259 171 E HA 0.372 4.722 4.350 0.000 0.000 0.281 171 E C -0.665 176.055 176.600 0.200 0.000 1.027 171 E CA -0.721 55.791 56.400 0.187 0.000 0.838 171 E CB 1.225 31.042 29.700 0.196 0.000 1.066 171 E HN 0.077 nan 8.360 nan 0.000 0.401 172 V N 4.793 124.765 119.914 0.096 0.000 2.540 172 V HA -0.051 4.069 4.120 0.000 0.000 0.297 172 V C 0.195 176.270 176.094 -0.031 0.000 1.024 172 V CA -0.075 62.211 62.300 -0.024 0.000 1.105 172 V CB 0.896 32.662 31.823 -0.095 0.000 0.938 172 V HN 0.482 nan 8.190 nan 0.000 0.482 173 V N 7.843 127.629 119.914 -0.214 0.000 2.470 173 V HA 0.392 4.512 4.120 0.000 0.000 0.276 173 V C 0.500 176.493 176.094 -0.168 0.000 1.040 173 V CA -0.036 62.078 62.300 -0.311 0.000 1.008 173 V CB 0.297 31.801 31.823 -0.533 0.000 0.990 173 V HN 1.072 nan 8.190 nan 0.000 0.477 174 R N 4.087 124.579 120.500 -0.014 0.000 2.831 174 R HA 0.699 5.039 4.340 0.000 0.000 0.266 174 R C -0.713 175.662 176.300 0.126 0.000 1.051 174 R CA -1.221 54.932 56.100 0.088 0.000 0.943 174 R CB 1.732 32.109 30.300 0.129 0.000 1.228 174 R HN 0.408 nan 8.270 nan 0.000 0.467 175 R N 0.247 120.841 120.500 0.157 0.000 2.641 175 R HA 0.191 4.531 4.340 0.000 0.000 0.269 175 R C 0.408 176.801 176.300 0.155 0.000 1.074 175 R CA -0.198 55.991 56.100 0.149 0.000 1.133 175 R CB 0.447 30.831 30.300 0.140 0.000 1.029 175 R HN 0.798 nan 8.270 nan 0.000 0.488 176 C N 1.018 120.430 119.300 0.187 0.000 2.705 176 C HA 0.227 4.687 4.460 0.000 0.000 0.365 176 C C -1.189 173.880 174.990 0.132 0.000 1.353 176 C CA -1.520 57.597 59.018 0.166 0.000 2.339 176 C CB 0.322 28.186 27.740 0.207 0.000 2.576 176 C HN 0.604 nan 8.230 nan 0.000 0.716 177 P HA -0.117 nan 4.420 nan 0.000 0.220 177 P C 1.341 178.686 177.300 0.075 0.000 1.148 177 P CA 1.966 65.112 63.100 0.077 0.000 0.803 177 P CB -0.287 31.452 31.700 0.065 0.000 0.782 178 H N -0.949 118.110 119.070 -0.020 0.000 2.307 178 H HA -0.089 4.467 4.556 0.000 0.000 0.303 178 H C 1.866 177.135 175.328 -0.099 0.000 1.073 178 H CA 1.905 57.894 56.048 -0.098 0.000 1.338 178 H CB -0.839 28.799 29.762 -0.206 0.000 1.389 178 H HN 0.178 nan 8.280 nan 0.000 0.503 179 H N -0.372 118.613 119.070 -0.142 0.000 2.423 179 H HA -0.054 4.502 4.556 0.000 0.000 0.297 179 H C 2.025 177.272 175.328 -0.135 0.000 1.075 179 H CA 1.227 57.150 56.048 -0.208 0.000 1.342 179 H CB 0.140 29.886 29.762 -0.027 0.000 1.395 179 H HN 0.747 nan 8.280 nan 0.000 0.530 180 E N 1.162 121.388 120.200 0.042 0.000 2.338 180 E HA -0.122 4.228 4.350 0.000 0.000 0.197 180 E C 1.238 177.825 176.600 -0.022 0.000 1.007 180 E CA 0.753 57.168 56.400 0.024 0.000 0.849 180 E CB 0.099 29.830 29.700 0.051 0.000 0.774 180 E HN 0.406 nan 8.360 nan 0.000 0.506 181 R N -0.356 120.105 120.500 -0.065 0.000 2.507 181 R HA 0.271 4.611 4.340 0.000 0.000 0.298 181 R C 0.721 176.959 176.300 -0.104 0.000 0.999 181 R CA -0.179 55.881 56.100 -0.067 0.000 1.082 181 R CB 0.261 30.538 30.300 -0.039 0.000 1.246 181 R HN 0.188 nan 8.270 nan 0.000 0.553 182 C N 0.246 119.459 119.300 -0.145 0.000 2.539 182 C HA 0.096 4.556 4.460 0.000 0.000 0.268 182 C C 0.920 175.875 174.990 -0.058 0.000 1.395 182 C CA 0.373 59.306 59.018 -0.141 0.000 1.757 182 C CB -0.515 27.121 27.740 -0.173 0.000 1.851 182 C HN 0.579 nan 8.230 nan 0.000 0.545 183 S N 1.185 116.856 115.700 -0.048 0.000 3.748 183 S HA -0.167 4.303 4.470 0.000 0.000 0.329 183 S C 0.232 174.814 174.600 -0.031 0.000 1.104 183 S CA 1.026 59.205 58.200 -0.035 0.000 0.954 183 S CB -1.203 61.982 63.200 -0.025 0.000 0.910 183 S HN 0.934 nan 8.310 nan 0.000 0.494 184 D N -0.160 120.221 120.400 -0.032 0.000 2.424 184 D HA 0.291 4.931 4.640 0.000 0.000 0.220 184 D C 0.354 176.625 176.300 -0.048 0.000 1.150 184 D CA 0.073 54.057 54.000 -0.027 0.000 0.831 184 D CB 0.165 40.960 40.800 -0.008 0.000 0.981 184 D HN 0.314 nan 8.370 nan 0.000 0.500 185 S N 0.754 116.414 115.700 -0.066 0.000 2.562 185 S HA 0.068 4.538 4.470 0.000 0.000 0.281 185 S C 0.748 175.294 174.600 -0.090 0.000 1.333 185 S CA -0.319 57.820 58.200 -0.102 0.000 1.052 185 S CB 0.698 63.825 63.200 -0.122 0.000 0.884 185 S HN 0.270 nan 8.310 nan 0.000 0.506 186 D N 2.490 122.827 120.400 -0.106 0.000 2.319 186 D HA 0.196 4.836 4.640 0.000 0.000 0.230 186 D C 1.332 177.584 176.300 -0.079 0.000 1.094 186 D CA 0.615 54.569 54.000 -0.076 0.000 0.856 186 D CB -0.651 40.112 40.800 -0.061 0.000 0.915 186 D HN 0.858 nan 8.370 nan 0.000 0.517 187 G N -0.333 108.406 108.800 -0.101 0.000 2.284 187 G HA2 -0.340 3.620 3.960 0.000 0.000 0.247 187 G HA3 -0.340 3.620 3.960 0.000 0.000 0.247 187 G C 0.723 175.554 174.900 -0.115 0.000 1.012 187 G CA 0.533 45.578 45.100 -0.091 0.000 0.618 187 G HN 0.358 nan 8.290 nan 0.000 0.521 188 L N 1.057 122.190 121.223 -0.151 0.000 2.356 188 L HA 0.736 5.076 4.340 0.000 0.000 0.193 188 L C 2.088 178.657 176.870 -0.502 0.000 1.087 188 L CA 1.512 56.254 54.840 -0.164 0.000 0.817 188 L CB -0.749 41.306 42.059 -0.006 0.000 1.035 188 L HN 0.565 nan 8.230 nan 0.000 0.482 189 A N 1.053 123.394 122.820 -0.799 0.000 2.454 189 A HA 0.442 4.762 4.320 0.000 0.000 0.260 189 A C -2.263 174.888 177.584 -0.722 0.000 1.106 189 A CA -0.998 50.222 52.037 -1.362 0.000 0.780 189 A CB -0.750 17.653 19.000 -0.995 0.000 1.044 189 A HN 0.027 nan 8.150 nan 0.000 0.498 190 P HA 0.092 nan 4.420 nan 0.000 0.267 190 P C -1.867 175.269 177.300 -0.273 0.000 1.200 190 P CA -1.086 61.754 63.100 -0.434 0.000 0.772 190 P CB 0.154 31.564 31.700 -0.484 0.000 0.855 191 P HA -0.154 nan 4.420 nan 0.000 0.221 191 P C 0.916 178.211 177.300 -0.009 0.000 1.145 191 P CA 1.496 64.551 63.100 -0.076 0.000 0.795 191 P CB 0.028 31.695 31.700 -0.055 0.000 0.775 192 Q N -1.744 118.064 119.800 0.013 0.000 2.378 192 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 192 Q C 0.838 176.932 176.000 0.157 0.000 0.954 192 Q CA 0.472 56.332 55.803 0.095 0.000 0.901 192 Q CB -0.556 28.245 28.738 0.105 0.000 0.981 192 Q HN 0.531 nan 8.270 nan 0.000 0.483 193 H N 0.274 119.284 119.070 -0.100 0.000 2.767 193 H HA 0.001 4.557 4.556 0.000 0.000 0.316 193 H C 0.717 176.096 175.328 0.085 0.000 1.059 193 H CA -0.518 55.535 56.048 0.008 0.000 1.461 193 H CB 1.355 31.104 29.762 -0.021 0.000 1.475 193 H HN 0.111 nan 8.280 nan 0.000 0.531 194 L N 5.131 126.472 121.223 0.196 0.000 2.027 194 L HA 0.004 4.344 4.340 0.000 0.000 0.206 194 L C 0.504 177.465 176.870 0.152 0.000 1.074 194 L CA 1.636 56.565 54.840 0.148 0.000 0.745 194 L CB 0.100 42.232 42.059 0.123 0.000 0.898 194 L HN 0.484 nan 8.230 nan 0.000 0.433 195 I N 0.832 121.501 120.570 0.164 0.000 2.331 195 I HA 0.268 4.438 4.170 0.000 0.000 0.292 195 I C 0.037 176.274 176.117 0.200 0.000 0.998 195 I CA -0.284 61.060 61.300 0.074 0.000 1.267 195 I CB 0.873 38.896 38.000 0.038 0.000 1.386 195 I HN 0.094 nan 8.210 nan 0.000 0.476 196 R N 4.370 124.940 120.500 0.115 0.000 2.832 196 R HA 0.733 5.073 4.340 0.000 0.000 0.271 196 R C -1.181 175.227 176.300 0.181 0.000 0.996 196 R CA -1.015 55.238 56.100 0.255 0.000 0.977 196 R CB 2.579 32.970 30.300 0.152 0.000 1.168 196 R HN 0.302 nan 8.270 nan 0.000 0.482 197 V N 1.508 121.518 119.914 0.161 0.000 2.427 197 V HA 0.162 4.282 4.120 0.000 0.000 0.286 197 V C 0.038 176.136 176.094 0.006 0.000 1.034 197 V CA -0.489 61.801 62.300 -0.016 0.000 0.893 197 V CB 1.405 33.152 31.823 -0.127 0.000 0.982 197 V HN 0.695 nan 8.190 nan 0.000 0.452 198 E N 3.564 123.749 120.200 -0.025 0.000 2.227 198 E HA 0.487 4.837 4.350 0.000 0.000 0.282 198 E C 0.797 177.391 176.600 -0.011 0.000 1.015 198 E CA 0.351 56.757 56.400 0.010 0.000 0.823 198 E CB 1.081 30.806 29.700 0.042 0.000 1.081 198 E HN 1.022 nan 8.360 nan 0.000 0.396 199 G N 4.247 113.042 108.800 -0.009 0.000 2.272 199 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 199 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 199 G C -0.392 174.468 174.900 -0.067 0.000 1.067 199 G CA 0.416 45.499 45.100 -0.029 0.000 0.902 199 G HN 0.542 nan 8.290 nan 0.000 0.500 200 N N -0.376 118.288 118.700 -0.059 0.000 2.594 200 N HA 0.282 5.022 4.740 0.000 0.000 0.280 200 N C 1.128 176.612 175.510 -0.044 0.000 1.156 200 N CA -0.724 52.281 53.050 -0.076 0.000 0.831 200 N CB 0.971 39.389 38.487 -0.115 0.000 1.379 200 N HN 0.040 nan 8.380 nan 0.000 0.536 201 L N 2.070 123.270 121.223 -0.038 0.000 2.551 201 L HA 0.085 4.425 4.340 0.000 0.000 0.228 201 L C 1.673 178.530 176.870 -0.021 0.000 1.153 201 L CA 0.679 55.507 54.840 -0.020 0.000 0.851 201 L CB 0.083 42.129 42.059 -0.022 0.000 0.959 201 L HN 0.314 nan 8.230 nan 0.000 0.451 202 R N 0.039 120.515 120.500 -0.040 0.000 2.334 202 R HA 0.232 4.572 4.340 0.000 0.000 0.220 202 R C 0.749 177.017 176.300 -0.053 0.000 0.917 202 R CA -0.150 55.925 56.100 -0.043 0.000 1.073 202 R CB 0.220 30.488 30.300 -0.053 0.000 1.056 202 R HN 0.134 nan 8.270 nan 0.000 0.506 203 A N 1.998 124.784 122.820 -0.058 0.000 2.520 203 A HA 0.045 4.365 4.320 0.000 0.000 0.245 203 A C -0.215 177.306 177.584 -0.104 0.000 1.072 203 A CA 0.345 52.312 52.037 -0.117 0.000 0.761 203 A CB 0.209 19.137 19.000 -0.118 0.000 1.004 203 A HN 0.225 nan 8.150 nan 0.000 0.499 204 E N 0.515 120.601 120.200 -0.189 0.000 2.238 204 E HA 0.475 4.825 4.350 0.000 0.000 0.267 204 E C -1.794 174.651 176.600 -0.259 0.000 0.887 204 E CA -0.340 55.996 56.400 -0.108 0.000 0.769 204 E CB 1.744 31.417 29.700 -0.044 0.000 1.187 204 E HN 0.648 nan 8.360 nan 0.000 0.416 205 Y N 1.530 121.819 120.300 -0.017 0.000 2.335 205 Y HA 0.374 4.924 4.550 0.000 0.000 0.338 205 Y C -0.448 175.481 175.900 0.047 0.000 0.977 205 Y CA -0.911 57.184 58.100 -0.008 0.000 1.114 205 Y CB 1.173 39.493 38.460 -0.232 0.000 1.182 205 Y HN 0.341 nan 8.280 nan 0.000 0.463 206 L N 4.384 125.776 121.223 0.282 0.000 2.322 206 L HA 0.556 4.896 4.340 0.000 0.000 0.281 206 L C -1.136 175.930 176.870 0.327 0.000 1.014 206 L CA -0.511 54.464 54.840 0.224 0.000 0.815 206 L CB 1.163 43.300 42.059 0.130 0.000 1.247 206 L HN 0.499 nan 8.230 nan 0.000 0.421 207 D N 4.017 124.576 120.400 0.265 0.000 2.373 207 D HA 0.143 4.783 4.640 0.000 0.000 0.227 207 D C -0.690 175.719 176.300 0.182 0.000 1.091 207 D CA -0.077 54.100 54.000 0.296 0.000 0.840 207 D CB 1.255 42.222 40.800 0.279 0.000 1.060 207 D HN 0.540 nan 8.370 nan 0.000 0.502 208 D N 1.833 122.313 120.400 0.134 0.000 2.417 208 D HA -0.047 4.593 4.640 0.000 0.000 0.250 208 D C 1.504 177.767 176.300 -0.062 0.000 1.166 208 D CA -0.128 53.883 54.000 0.019 0.000 0.881 208 D CB 1.060 41.841 40.800 -0.031 0.000 1.164 208 D HN 0.409 nan 8.370 nan 0.000 0.467 209 R N 3.338 123.794 120.500 -0.072 0.000 2.189 209 R HA -0.076 4.264 4.340 0.000 0.000 0.218 209 R C 0.557 176.667 176.300 -0.316 0.000 1.074 209 R CA 0.617 56.658 56.100 -0.099 0.000 0.991 209 R CB 0.001 30.281 30.300 -0.033 0.000 0.883 209 R HN 0.309 nan 8.270 nan 0.000 0.457 210 N N 0.759 119.244 118.700 -0.357 0.000 2.428 210 N HA -0.063 4.677 4.740 0.000 0.000 0.181 210 N C 1.663 176.744 175.510 -0.714 0.000 1.028 210 N CA 1.961 54.744 53.050 -0.445 0.000 0.877 210 N CB 0.044 38.398 38.487 -0.223 0.000 1.064 210 N HN 0.431 nan 8.380 nan 0.000 0.434 211 T N -2.389 111.857 114.554 -0.513 0.000 3.044 211 T HA 0.136 4.486 4.350 0.000 0.000 0.250 211 T C 0.428 174.986 174.700 -0.236 0.000 1.081 211 T CA -0.061 61.836 62.100 -0.339 0.000 1.040 211 T CB -0.238 68.550 68.868 -0.133 0.000 0.962 211 T HN 0.092 nan 8.240 nan 0.000 0.506 212 F N 0.342 120.302 119.950 0.018 0.000 2.871 212 F HA -0.193 4.334 4.527 0.000 0.000 0.326 212 F C 0.661 176.445 175.800 -0.028 0.000 0.675 212 F CA -0.063 57.954 58.000 0.029 0.000 1.188 212 F CB -2.359 36.653 39.000 0.020 0.000 1.567 212 F HN 0.249 nan 8.300 nan 0.000 0.325 213 R N 0.090 120.614 120.500 0.041 0.000 2.582 213 R HA 0.454 4.794 4.340 0.000 0.000 0.271 213 R C 0.137 176.442 176.300 0.008 0.000 1.078 213 R CA -0.326 55.725 56.100 -0.082 0.000 1.127 213 R CB 0.457 30.713 30.300 -0.074 0.000 1.038 213 R HN 0.383 nan 8.270 nan 0.000 0.500 214 H N -0.428 118.564 119.070 -0.129 0.000 2.479 214 H HA 0.369 4.925 4.556 0.000 0.000 0.335 214 H C -0.180 175.059 175.328 -0.147 0.000 1.142 214 H CA -0.749 55.123 56.048 -0.293 0.000 1.234 214 H CB 1.711 30.948 29.762 -0.874 0.000 1.503 214 H HN 0.655 nan 8.280 nan 0.000 0.510 215 S N 1.231 117.015 115.700 0.140 0.000 2.596 215 S HA 0.504 4.974 4.470 0.000 0.000 0.270 215 S C -1.391 173.301 174.600 0.153 0.000 1.155 215 S CA -0.931 57.337 58.200 0.114 0.000 0.827 215 S CB 1.854 65.088 63.200 0.057 0.000 1.130 215 S HN 0.436 nan 8.310 nan 0.000 0.467 216 V N 0.840 120.774 119.914 0.034 0.000 2.656 216 V HA 0.896 5.016 4.120 0.000 0.000 0.307 216 V C -1.170 174.859 176.094 -0.108 0.000 1.051 216 V CA -0.520 61.660 62.300 -0.200 0.000 0.893 216 V CB 1.526 33.145 31.823 -0.339 0.000 0.999 216 V HN 1.163 nan 8.190 nan 0.000 0.426 217 V N 7.320 127.135 119.914 -0.164 0.000 2.709 217 V HA 0.864 4.984 4.120 0.000 0.000 0.308 217 V C -0.812 175.225 176.094 -0.095 0.000 1.062 217 V CA 0.158 62.414 62.300 -0.072 0.000 0.901 217 V CB 2.242 34.038 31.823 -0.044 0.000 1.003 217 V HN 1.254 nan 8.190 nan 0.000 0.425 218 V N 3.863 123.743 119.914 -0.057 0.000 3.074 218 V HA 0.818 4.938 4.120 0.000 0.000 0.314 218 V C -2.889 173.180 176.094 -0.042 0.000 1.117 218 V CA -2.819 59.438 62.300 -0.071 0.000 1.014 218 V CB 1.846 33.609 31.823 -0.100 0.000 1.057 218 V HN 0.728 nan 8.190 nan 0.000 0.438 219 P HA 0.213 nan 4.420 nan 0.000 0.271 219 P C -1.232 176.055 177.300 -0.022 0.000 1.216 219 P CA 0.136 63.219 63.100 -0.029 0.000 0.776 219 P CB 0.063 31.734 31.700 -0.049 0.000 0.881 220 Y N 3.190 123.434 120.300 -0.094 0.000 2.442 220 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 220 Y C 0.215 176.055 175.900 -0.100 0.000 1.129 220 Y CA 0.570 58.611 58.100 -0.099 0.000 1.365 220 Y CB 0.422 38.812 38.460 -0.117 0.000 1.233 220 Y HN 0.310 nan 8.280 nan 0.000 0.529 221 E N 8.010 127.695 120.200 -0.858 0.000 2.222 221 E HA 0.345 4.695 4.350 0.000 0.000 0.267 221 E C -2.628 173.386 176.600 -0.976 0.000 0.884 221 E CA -2.341 53.659 56.400 -0.667 0.000 0.764 221 E CB 1.600 31.075 29.700 -0.375 0.000 1.169 221 E HN 0.486 nan 8.360 nan 0.000 0.413 222 P HA 0.168 nan 4.420 nan 0.000 0.271 222 P C -2.452 174.688 177.300 -0.268 0.000 1.233 222 P CA -1.147 61.778 63.100 -0.292 0.000 0.789 222 P CB -0.446 31.211 31.700 -0.072 0.000 0.951 223 P HA 0.075 nan 4.420 nan 0.000 0.266 223 P C -0.121 177.091 177.300 -0.146 0.000 1.195 223 P CA 0.366 63.351 63.100 -0.190 0.000 0.768 223 P CB 0.289 31.890 31.700 -0.165 0.000 0.838 224 E N 0.382 120.494 120.200 -0.146 0.000 2.409 224 E HA 0.123 4.473 4.350 0.000 0.000 0.257 224 E C -0.239 176.313 176.600 -0.080 0.000 1.150 224 E CA -0.693 55.641 56.400 -0.110 0.000 0.942 224 E CB 0.357 29.991 29.700 -0.109 0.000 0.979 224 E HN 0.144 nan 8.360 nan 0.000 0.447 225 V N 1.847 121.725 119.914 -0.060 0.000 2.617 225 V HA 0.125 4.245 4.120 0.000 0.000 0.304 225 V C 1.258 177.330 176.094 -0.037 0.000 1.040 225 V CA 1.415 63.691 62.300 -0.041 0.000 1.149 225 V CB 0.080 31.883 31.823 -0.033 0.000 0.914 225 V HN 1.017 nan 8.190 nan 0.000 0.487 226 G N 3.170 111.955 108.800 -0.026 0.000 2.137 226 G HA2 -0.191 3.769 3.960 0.000 0.000 0.237 226 G HA3 -0.191 3.769 3.960 0.000 0.000 0.237 226 G C 0.073 174.960 174.900 -0.022 0.000 1.002 226 G CA 0.308 45.398 45.100 -0.017 0.000 0.702 226 G HN 1.235 nan 8.290 nan 0.000 0.515 227 S N -1.363 114.314 115.700 -0.039 0.000 2.556 227 S HA 0.638 5.108 4.470 0.000 0.000 0.271 227 S C -0.168 174.386 174.600 -0.078 0.000 1.135 227 S CA 0.010 58.173 58.200 -0.062 0.000 0.858 227 S CB 1.525 64.663 63.200 -0.104 0.000 1.114 227 S HN 0.027 nan 8.310 nan 0.000 0.468 228 D N 0.977 121.315 120.400 -0.103 0.000 2.407 228 D HA 0.230 4.870 4.640 0.000 0.000 0.208 228 D C 0.590 176.628 176.300 -0.436 0.000 1.083 228 D CA 0.412 54.356 54.000 -0.092 0.000 0.844 228 D CB 0.335 41.242 40.800 0.178 0.000 0.967 228 D HN 0.628 nan 8.370 nan 0.000 0.506 229 C N -1.166 117.727 119.300 -0.677 0.000 3.213 229 C HA 0.803 5.263 4.460 0.000 0.000 0.319 229 C C -0.021 174.653 174.990 -0.526 0.000 1.386 229 C CA -0.654 57.805 59.018 -0.933 0.000 1.494 229 C CB 1.491 28.082 27.740 -1.913 0.000 1.905 229 C HN -0.049 nan 8.230 nan 0.000 0.456 230 T N 1.647 115.933 114.554 -0.446 0.000 2.859 230 T HA 0.665 5.015 4.350 0.000 0.000 0.281 230 T C -0.261 174.258 174.700 -0.302 0.000 1.005 230 T CA 0.037 61.936 62.100 -0.335 0.000 1.025 230 T CB 1.428 70.100 68.868 -0.325 0.000 0.977 230 T HN 0.873 nan 8.240 nan 0.000 0.458 231 T N 3.203 117.595 114.554 -0.271 0.000 2.807 231 T HA 0.591 4.941 4.350 0.000 0.000 0.279 231 T C -0.189 174.352 174.700 -0.265 0.000 0.993 231 T CA -0.503 61.460 62.100 -0.229 0.000 0.970 231 T CB 0.643 69.403 68.868 -0.180 0.000 0.950 231 T HN 0.402 nan 8.240 nan 0.000 0.441 232 I N 2.501 122.939 120.570 -0.221 0.000 2.412 232 I HA 0.330 4.500 4.170 0.000 0.000 0.296 232 I C 0.104 176.070 176.117 -0.252 0.000 0.987 232 I CA -0.859 60.236 61.300 -0.342 0.000 1.180 232 I CB 1.395 39.126 38.000 -0.448 0.000 1.340 232 I HN 0.604 nan 8.210 nan 0.000 0.455 233 H N 5.580 124.437 119.070 -0.355 0.000 2.594 233 H HA 0.331 4.887 4.556 0.000 0.000 0.304 233 H C -1.211 173.918 175.328 -0.333 0.000 1.068 233 H CA -0.586 55.319 56.048 -0.237 0.000 1.308 233 H CB 0.839 30.518 29.762 -0.138 0.000 1.409 233 H HN 0.390 nan 8.280 nan 0.000 0.460 234 Y N 1.732 122.059 120.300 0.045 0.000 2.419 234 Y HA 0.221 4.771 4.550 0.000 0.000 0.328 234 Y C 0.303 176.059 175.900 -0.240 0.000 1.162 234 Y CA -0.692 57.319 58.100 -0.149 0.000 1.174 234 Y CB 1.238 39.547 38.460 -0.251 0.000 1.228 234 Y HN 0.596 nan 8.280 nan 0.000 0.473 235 N N 1.158 119.750 118.700 -0.180 0.000 2.258 235 N HA 0.513 5.253 4.740 0.000 0.000 0.299 235 N C -1.934 173.327 175.510 -0.414 0.000 1.047 235 N CA -0.684 52.255 53.050 -0.186 0.000 0.814 235 N CB 1.579 40.031 38.487 -0.058 0.000 1.413 235 N HN 0.283 nan 8.380 nan 0.000 0.478 236 F N 1.595 121.584 119.950 0.065 0.000 2.444 236 F HA 0.397 4.924 4.527 0.000 0.000 0.342 236 F C 0.865 176.624 175.800 -0.069 0.000 1.121 236 F CA -0.844 57.165 58.000 0.015 0.000 0.997 236 F CB 1.398 40.407 39.000 0.014 0.000 1.130 236 F HN 0.313 nan 8.300 nan 0.000 0.454 237 M N 2.292 121.923 119.600 0.051 0.000 2.404 237 M HA 0.236 4.716 4.480 0.000 0.000 0.271 237 M C -0.718 175.419 176.300 -0.272 0.000 1.128 237 M CA 0.185 55.419 55.300 -0.109 0.000 0.982 237 M CB -0.299 32.261 32.600 -0.067 0.000 1.445 237 M HN 0.473 nan 8.290 nan 0.000 0.495 238 C N -0.490 118.699 119.300 -0.184 0.000 2.994 238 C HA 0.566 5.026 4.460 0.000 0.000 0.305 238 C C -0.288 174.622 174.990 -0.133 0.000 1.251 238 C CA -0.998 57.897 59.018 -0.206 0.000 1.478 238 C CB 1.594 29.353 27.740 0.032 0.000 1.922 238 C HN 0.382 nan 8.230 nan 0.000 0.472 239 Y N 1.195 121.532 120.300 0.062 0.000 2.457 239 Y HA 0.079 4.629 4.550 0.000 0.000 0.341 239 Y C 1.845 177.786 175.900 0.068 0.000 1.240 239 Y CA 0.602 58.749 58.100 0.078 0.000 1.437 239 Y CB 0.611 39.135 38.460 0.106 0.000 1.328 239 Y HN 0.759 nan 8.280 nan 0.000 0.588 240 S N 0.374 116.210 115.700 0.227 0.000 2.419 240 S HA -0.191 4.279 4.470 0.000 0.000 0.235 240 S C 1.859 176.537 174.600 0.130 0.000 1.019 240 S CA 1.575 59.852 58.200 0.128 0.000 0.982 240 S CB -0.382 62.863 63.200 0.074 0.000 0.789 240 S HN 0.783 nan 8.310 nan 0.000 0.490 241 S N -0.402 115.391 115.700 0.156 0.000 2.558 241 S HA 0.109 4.579 4.470 0.000 0.000 0.217 241 S C 0.668 175.339 174.600 0.119 0.000 0.975 241 S CA -0.364 57.894 58.200 0.098 0.000 0.912 241 S CB -0.786 62.440 63.200 0.043 0.000 0.776 241 S HN 0.385 nan 8.310 nan 0.000 0.526 242 C N 4.665 124.083 119.300 0.197 0.000 2.517 242 C HA 0.183 4.643 4.460 0.000 0.000 0.403 242 C C 0.842 175.909 174.990 0.128 0.000 1.467 242 C CA -0.266 58.877 59.018 0.207 0.000 1.542 242 C CB -1.371 26.548 27.740 0.298 0.000 2.482 242 C HN 0.537 nan 8.230 nan 0.000 0.610 243 M N 3.381 123.036 119.600 0.091 0.000 2.217 243 M HA 0.278 4.758 4.480 0.000 0.000 0.354 243 M C 1.386 177.724 176.300 0.063 0.000 1.225 243 M CA 0.777 56.110 55.300 0.055 0.000 1.137 243 M CB -0.300 32.317 32.600 0.029 0.000 1.576 243 M HN 1.060 nan 8.290 nan 0.000 0.461 244 G N 2.070 110.897 108.800 0.045 0.000 2.199 244 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 244 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 244 G C 0.470 175.412 174.900 0.070 0.000 0.982 244 G CA 0.410 45.539 45.100 0.048 0.000 0.632 244 G HN 1.028 nan 8.290 nan 0.000 0.529 245 G N -0.868 107.988 108.800 0.093 0.000 3.414 245 G HA2 0.547 4.507 3.960 0.000 0.000 0.196 245 G HA3 0.547 4.507 3.960 0.000 0.000 0.196 245 G C 1.358 176.341 174.900 0.138 0.000 1.486 245 G CA 0.435 45.612 45.100 0.128 0.000 0.811 245 G HN 0.233 nan 8.290 nan 0.000 0.704 246 M N -0.315 119.390 119.600 0.174 0.000 2.202 246 M HA -0.009 4.471 4.480 0.000 0.000 0.262 246 M C 1.097 177.433 176.300 0.060 0.000 1.063 246 M CA 1.403 56.830 55.300 0.212 0.000 1.097 246 M CB -0.388 32.329 32.600 0.195 0.000 1.382 246 M HN 0.543 nan 8.290 nan 0.000 0.413 247 N N 0.674 119.402 118.700 0.047 0.000 2.735 247 N HA -0.215 4.525 4.740 0.000 0.000 0.248 247 N C -0.514 174.977 175.510 -0.030 0.000 1.083 247 N CA 0.774 53.819 53.050 -0.008 0.000 0.703 247 N CB -0.432 38.014 38.487 -0.069 0.000 1.005 247 N HN 0.469 nan 8.380 nan 0.000 0.550 248 R N -3.640 116.867 120.500 0.010 0.000 3.922 248 R HA -0.235 4.105 4.340 0.000 0.000 0.447 248 R C -0.589 175.705 176.300 -0.010 0.000 1.035 248 R CA 1.429 57.533 56.100 0.007 0.000 1.289 248 R CB -1.525 28.775 30.300 -0.000 0.000 1.906 248 R HN 0.433 nan 8.270 nan 0.000 0.540 249 R N 2.082 122.558 120.500 -0.041 0.000 2.340 249 R HA 0.247 4.587 4.340 0.000 0.000 0.300 249 R C -2.208 174.146 176.300 0.091 0.000 1.069 249 R CA -1.738 54.328 56.100 -0.055 0.000 0.984 249 R CB 0.435 30.519 30.300 -0.360 0.000 1.003 249 R HN -0.116 nan 8.270 nan 0.000 0.459 250 P HA 0.060 nan 4.420 nan 0.000 0.271 250 P C -0.461 176.890 177.300 0.086 0.000 1.216 250 P CA 0.004 63.133 63.100 0.048 0.000 0.776 250 P CB 0.504 32.218 31.700 0.023 0.000 0.881 251 I N -0.626 119.925 120.570 -0.031 0.000 2.892 251 I HA 0.706 4.876 4.170 0.000 0.000 0.306 251 I C -1.171 174.843 176.117 -0.172 0.000 1.078 251 I CA -1.514 59.717 61.300 -0.116 0.000 1.032 251 I CB 2.044 39.906 38.000 -0.231 0.000 1.229 251 I HN 0.046 nan 8.210 nan 0.000 0.435 252 L N 4.460 125.567 121.223 -0.192 0.000 2.346 252 L HA 0.614 4.954 4.340 0.000 0.000 0.276 252 L C -1.008 175.669 176.870 -0.322 0.000 1.006 252 L CA -0.522 54.180 54.840 -0.230 0.000 0.817 252 L CB 1.661 43.640 42.059 -0.134 0.000 1.272 252 L HN 0.448 nan 8.230 nan 0.000 0.421 253 I N 5.974 126.222 120.570 -0.537 0.000 2.336 253 I HA 0.338 4.508 4.170 0.000 0.000 0.292 253 I C -0.064 175.798 176.117 -0.425 0.000 0.991 253 I CA -0.302 60.653 61.300 -0.576 0.000 1.227 253 I CB 1.115 38.509 38.000 -1.011 0.000 1.366 253 I HN 0.506 nan 8.210 nan 0.000 0.466 254 I N 6.535 126.985 120.570 -0.201 0.000 2.321 254 I HA 0.343 4.513 4.170 0.000 0.000 0.291 254 I C -0.221 175.906 176.117 0.016 0.000 0.998 254 I CA -0.530 60.736 61.300 -0.057 0.000 1.227 254 I CB 1.458 39.441 38.000 -0.028 0.000 1.368 254 I HN 0.219 nan 8.210 nan 0.000 0.466 255 I N 5.598 126.251 120.570 0.139 0.000 2.330 255 I HA 0.304 4.474 4.170 0.000 0.000 0.289 255 I C 0.055 176.327 176.117 0.258 0.000 1.001 255 I CA -0.240 61.200 61.300 0.234 0.000 1.193 255 I CB 1.260 39.498 38.000 0.396 0.000 1.345 255 I HN 0.485 nan 8.210 nan 0.000 0.461 256 T N 6.907 121.538 114.554 0.129 0.000 2.797 256 T HA 0.457 4.807 4.350 0.000 0.000 0.279 256 T C -0.230 174.375 174.700 -0.157 0.000 0.991 256 T CA -0.502 61.610 62.100 0.021 0.000 0.979 256 T CB 1.950 70.824 68.868 0.011 0.000 0.943 256 T HN 0.272 nan 8.240 nan 0.000 0.444 257 L N 3.656 124.606 121.223 -0.455 0.000 2.290 257 L HA 0.450 4.790 4.340 0.000 0.000 0.284 257 L C -0.065 176.654 176.870 -0.252 0.000 1.078 257 L CA 0.297 54.806 54.840 -0.552 0.000 0.815 257 L CB 0.316 41.730 42.059 -1.075 0.000 1.162 257 L HN 0.629 nan 8.230 nan 0.000 0.435 258 E N 2.121 122.218 120.200 -0.172 0.000 2.288 258 E HA 0.306 4.656 4.350 0.000 0.000 0.268 258 E C -1.199 175.351 176.600 -0.083 0.000 0.885 258 E CA -0.900 55.446 56.400 -0.090 0.000 0.767 258 E CB 1.621 31.286 29.700 -0.058 0.000 1.220 258 E HN 0.707 nan 8.360 nan 0.000 0.427 259 D N 0.091 120.463 120.400 -0.047 0.000 2.414 259 D HA -0.050 4.590 4.640 0.000 0.000 0.259 259 D C 0.994 177.275 176.300 -0.032 0.000 1.269 259 D CA -0.262 53.715 54.000 -0.039 0.000 1.028 259 D CB 0.357 41.151 40.800 -0.009 0.000 1.093 259 D HN 0.323 nan 8.370 nan 0.000 0.545 260 S N -1.352 114.332 115.700 -0.025 0.000 2.474 260 S HA -0.108 4.362 4.470 0.000 0.000 0.235 260 S C 1.536 176.127 174.600 -0.015 0.000 0.997 260 S CA 0.631 58.819 58.200 -0.020 0.000 0.949 260 S CB -0.515 62.675 63.200 -0.017 0.000 0.766 260 S HN 0.372 nan 8.310 nan 0.000 0.517 261 S N 0.409 116.101 115.700 -0.013 0.000 2.548 261 S HA 0.450 4.920 4.470 0.000 0.000 0.215 261 S C 1.482 176.074 174.600 -0.013 0.000 0.976 261 S CA 0.375 58.569 58.200 -0.011 0.000 0.908 261 S CB 0.103 63.298 63.200 -0.008 0.000 0.781 261 S HN 1.030 nan 8.310 nan 0.000 0.519 262 G N 2.099 110.889 108.800 -0.016 0.000 2.175 262 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 262 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 262 G C -0.218 174.671 174.900 -0.018 0.000 0.982 262 G CA -0.504 44.585 45.100 -0.018 0.000 0.641 262 G HN 0.436 nan 8.290 nan 0.000 0.527 263 N N 0.246 118.937 118.700 -0.014 0.000 2.508 263 N HA 0.351 5.091 4.740 0.000 0.000 0.264 263 N C 0.362 175.868 175.510 -0.006 0.000 1.216 263 N CA -0.310 52.734 53.050 -0.010 0.000 0.943 263 N CB 1.414 39.900 38.487 -0.002 0.000 1.113 263 N HN 0.366 nan 8.380 nan 0.000 0.447 264 L N 2.043 123.263 121.223 -0.005 0.000 2.462 264 L HA 0.057 4.397 4.340 0.000 0.000 0.272 264 L C 0.694 177.610 176.870 0.075 0.000 1.166 264 L CA 0.523 55.371 54.840 0.013 0.000 0.880 264 L CB 0.117 42.164 42.059 -0.020 0.000 1.142 264 L HN 0.548 nan 8.230 nan 0.000 0.473 265 L N 4.546 125.815 121.223 0.076 0.000 2.609 265 L HA 0.517 4.857 4.340 0.000 0.000 0.230 265 L C 0.890 177.876 176.870 0.192 0.000 1.064 265 L CA 0.301 55.227 54.840 0.143 0.000 0.873 265 L CB 0.098 42.202 42.059 0.074 0.000 1.139 265 L HN 0.804 nan 8.230 nan 0.000 0.490 266 G N -0.001 108.871 108.800 0.121 0.000 2.547 266 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 266 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 266 G C -1.942 173.102 174.900 0.240 0.000 1.471 266 G CA -0.500 44.726 45.100 0.209 0.000 0.798 266 G HN -0.104 nan 8.290 nan 0.000 0.504 267 R N 0.420 121.203 120.500 0.471 0.000 2.604 267 R HA 0.590 4.930 4.340 0.000 0.000 0.270 267 R C -2.277 174.278 176.300 0.424 0.000 1.052 267 R CA -0.612 55.736 56.100 0.414 0.000 0.902 267 R CB 2.560 33.025 30.300 0.276 0.000 1.233 267 R HN 0.601 nan 8.270 nan 0.000 0.455 268 D N 0.244 120.875 120.400 0.385 0.000 2.626 268 D HA 0.536 5.176 4.640 0.000 0.000 0.278 268 D C -1.693 174.758 176.300 0.251 0.000 1.211 268 D CA 0.038 54.195 54.000 0.262 0.000 0.903 268 D CB 2.451 43.348 40.800 0.161 0.000 1.408 268 D HN 0.598 nan 8.370 nan 0.000 0.454 269 S N -0.462 115.393 115.700 0.257 0.000 2.587 269 S HA 0.822 5.292 4.470 0.000 0.000 0.269 269 S C -1.419 173.384 174.600 0.337 0.000 1.154 269 S CA -0.943 57.375 58.200 0.196 0.000 0.824 269 S CB 1.322 64.563 63.200 0.068 0.000 1.118 269 S HN 0.548 nan 8.310 nan 0.000 0.462 270 F N -1.416 118.599 119.950 0.108 0.000 2.654 270 F HA 0.753 5.280 4.527 0.000 0.000 0.308 270 F C -0.743 175.052 175.800 -0.008 0.000 1.108 270 F CA -1.074 56.978 58.000 0.087 0.000 0.957 270 F CB 0.680 39.767 39.000 0.144 0.000 1.309 270 F HN 0.651 nan 8.300 nan 0.000 0.446 271 E N 1.059 121.296 120.200 0.062 0.000 2.373 271 E HA 0.514 4.864 4.350 0.000 0.000 0.263 271 E C -1.250 175.285 176.600 -0.108 0.000 1.073 271 E CA -0.841 55.498 56.400 -0.102 0.000 0.894 271 E CB 2.302 31.939 29.700 -0.105 0.000 1.008 271 E HN 0.556 nan 8.360 nan 0.000 0.420 272 V N 2.381 122.136 119.914 -0.264 0.000 2.709 272 V HA 0.457 4.577 4.120 0.000 0.000 0.308 272 V C -1.291 174.584 176.094 -0.366 0.000 1.062 272 V CA -0.693 61.405 62.300 -0.337 0.000 0.901 272 V CB 1.867 33.358 31.823 -0.553 0.000 1.003 272 V HN 0.657 nan 8.190 nan 0.000 0.425 273 R N 4.832 125.082 120.500 -0.417 0.000 2.480 273 R HA 0.754 5.094 4.340 0.000 0.000 0.306 273 R C -1.956 174.271 176.300 -0.121 0.000 0.958 273 R CA -0.481 55.455 56.100 -0.273 0.000 0.861 273 R CB 2.019 32.105 30.300 -0.355 0.000 1.171 273 R HN 0.588 nan 8.270 nan 0.000 0.445 274 V N 5.444 125.344 119.914 -0.024 0.000 2.350 274 V HA 0.427 4.547 4.120 0.000 0.000 0.276 274 V C 0.048 176.298 176.094 0.259 0.000 1.028 274 V CA -0.454 61.896 62.300 0.083 0.000 0.860 274 V CB 0.559 32.404 31.823 0.036 0.000 0.990 274 V HN 1.009 nan 8.190 nan 0.000 0.453 275 C N 2.507 121.993 119.300 0.309 0.000 3.318 275 C HA 0.864 5.324 4.460 0.000 0.000 0.322 275 C C 1.416 176.597 174.990 0.317 0.000 1.398 275 C CA -0.202 59.010 59.018 0.324 0.000 1.339 275 C CB 1.309 29.177 27.740 0.212 0.000 1.668 275 C HN 0.876 nan 8.230 nan 0.000 0.462 276 A N -0.566 122.363 122.820 0.182 0.000 1.930 276 A HA 0.126 4.446 4.320 0.000 0.000 0.217 276 A C 0.950 178.608 177.584 0.122 0.000 1.175 276 A CA 1.803 53.928 52.037 0.146 0.000 0.627 276 A CB -0.698 18.315 19.000 0.021 0.000 0.815 276 A HN 1.205 nan 8.150 nan 0.000 0.443 277 C N -0.809 118.550 119.300 0.098 0.000 3.002 277 C HA 0.421 4.881 4.460 0.000 0.000 0.248 277 C C -1.834 173.196 174.990 0.067 0.000 1.153 277 C CA -0.920 58.139 59.018 0.068 0.000 1.502 277 C CB 0.602 28.362 27.740 0.033 0.000 1.805 277 C HN 0.331 nan 8.230 nan 0.000 0.450 278 P HA -0.098 nan 4.420 nan 0.000 0.215 278 P C 1.785 179.042 177.300 -0.071 0.000 1.153 278 P CA 1.872 65.038 63.100 0.111 0.000 0.853 278 P CB 0.201 32.004 31.700 0.171 0.000 0.788 279 G N 0.022 108.794 108.800 -0.046 0.000 2.459 279 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 279 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 279 G C 1.786 176.603 174.900 -0.139 0.000 1.183 279 G CA 0.847 45.893 45.100 -0.091 0.000 0.776 279 G HN 0.221 nan 8.290 nan 0.000 0.552 280 R N 0.174 120.619 120.500 -0.092 0.000 2.075 280 R HA -0.075 4.265 4.340 0.000 0.000 0.232 280 R C 2.075 178.294 176.300 -0.135 0.000 1.126 280 R CA 1.691 57.738 56.100 -0.088 0.000 0.963 280 R CB -0.243 30.033 30.300 -0.041 0.000 0.858 280 R HN 0.208 nan 8.270 nan 0.000 0.435 281 D N -0.198 120.115 120.400 -0.145 0.000 2.144 281 D HA -0.161 4.479 4.640 0.000 0.000 0.200 281 D C 1.871 177.870 176.300 -0.502 0.000 0.978 281 D CA 0.954 54.860 54.000 -0.157 0.000 0.833 281 D CB -0.186 40.656 40.800 0.071 0.000 0.961 281 D HN 0.263 nan 8.370 nan 0.000 0.470 282 R N 0.826 120.762 120.500 -0.941 0.000 2.066 282 R HA -0.046 4.294 4.340 0.000 0.000 0.232 282 R C 2.186 178.196 176.300 -0.482 0.000 1.131 282 R CA 0.936 56.318 56.100 -1.197 0.000 0.955 282 R CB 0.115 29.799 30.300 -1.027 0.000 0.851 282 R HN 0.057 nan 8.270 nan 0.000 0.432 283 R N -0.338 119.976 120.500 -0.310 0.000 2.080 283 R HA -0.117 4.223 4.340 0.000 0.000 0.236 283 R C 2.323 178.545 176.300 -0.130 0.000 1.137 283 R CA 2.232 58.229 56.100 -0.172 0.000 0.943 283 R CB -0.708 29.520 30.300 -0.121 0.000 0.846 283 R HN 0.314 nan 8.270 nan 0.000 0.431 284 T N 1.144 115.625 114.554 -0.121 0.000 2.652 284 T HA -0.162 4.188 4.350 0.000 0.000 0.267 284 T C 1.651 176.322 174.700 -0.049 0.000 1.039 284 T CA 1.542 63.602 62.100 -0.067 0.000 1.153 284 T CB -0.181 68.660 68.868 -0.044 0.000 0.863 284 T HN 0.405 nan 8.240 nan 0.000 0.428 285 E N 0.735 120.904 120.200 -0.052 0.000 2.150 285 E HA -0.121 4.229 4.350 0.000 0.000 0.193 285 E C 2.354 178.952 176.600 -0.004 0.000 0.985 285 E CA 0.846 57.256 56.400 0.016 0.000 0.814 285 E CB -0.088 29.696 29.700 0.140 0.000 0.752 285 E HN 0.608 nan 8.360 nan 0.000 0.466 286 E N 0.637 120.805 120.200 -0.053 0.000 2.072 286 E HA -0.179 4.171 4.350 0.000 0.000 0.190 286 E C 2.000 178.579 176.600 -0.035 0.000 0.982 286 E CA 0.665 57.037 56.400 -0.046 0.000 0.803 286 E CB 0.068 29.722 29.700 -0.076 0.000 0.755 286 E HN 0.049 nan 8.360 nan 0.000 0.453 287 E N 1.379 121.555 120.200 -0.041 0.000 2.085 287 E HA -0.186 4.164 4.350 0.000 0.000 0.194 287 E C 1.670 178.260 176.600 -0.017 0.000 0.994 287 E CA 1.223 57.606 56.400 -0.029 0.000 0.801 287 E CB -0.154 29.527 29.700 -0.032 0.000 0.743 287 E HN 0.112 nan 8.360 nan 0.000 0.453 288 N N 0.368 119.061 118.700 -0.013 0.000 2.069 288 N HA -0.173 4.567 4.740 0.000 0.000 0.191 288 N C 1.883 177.393 175.510 -0.001 0.000 1.031 288 N CA 1.029 54.078 53.050 -0.003 0.000 0.852 288 N CB -0.561 37.929 38.487 0.005 0.000 1.018 288 N HN 0.221 nan 8.380 nan 0.000 0.423 289 L N 1.138 122.360 121.223 -0.001 0.000 2.043 289 L HA -0.204 4.136 4.340 0.000 0.000 0.212 289 L C 2.652 179.519 176.870 -0.004 0.000 1.075 289 L CA 1.401 56.241 54.840 -0.000 0.000 0.752 289 L CB -0.185 41.873 42.059 -0.002 0.000 0.891 289 L HN 0.245 nan 8.230 nan 0.000 0.432 290 R N 0.763 121.258 120.500 -0.008 0.000 2.070 290 R HA -0.088 4.252 4.340 0.000 0.000 0.233 290 R C 0.563 176.860 176.300 -0.005 0.000 1.137 290 R CA 1.940 58.035 56.100 -0.008 0.000 0.945 290 R CB 0.034 30.327 30.300 -0.011 0.000 0.845 290 R HN 0.263 nan 8.270 nan 0.000 0.430 291 K N 0.000 120.397 120.400 -0.006 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 nan 56.287 nan 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543