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 2j1x_1_B DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS GTAKSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQS QHMTEVVRRC PHHERCSDSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPCEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRRPILTIIT 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 0.000 176.092 176.094 -0.004 0.000 1.182 97 V CA 0.000 62.304 62.300 0.007 0.000 1.235 97 V CB 0.000 31.831 31.823 0.014 0.000 1.184 98 P HA 0.259 nan 4.420 nan 0.000 0.266 98 P C 0.078 177.373 177.300 -0.009 0.000 1.195 98 P CA 0.331 63.422 63.100 -0.015 0.000 0.768 98 P CB 0.558 32.243 31.700 -0.023 0.000 0.838 99 S N 1.134 116.830 115.700 -0.008 0.000 2.572 99 S HA 0.049 4.519 4.470 0.000 0.000 0.279 99 S C 0.702 175.309 174.600 0.012 0.000 1.341 99 S CA -0.278 57.922 58.200 -0.001 0.000 1.043 99 S CB 0.219 63.413 63.200 -0.009 0.000 0.887 99 S HN 0.586 nan 8.310 nan 0.000 0.516 100 Q N 2.129 121.941 119.800 0.021 0.000 2.159 100 Q HA 0.296 4.636 4.340 0.000 0.000 0.217 100 Q C -0.570 175.466 176.000 0.060 0.000 0.818 100 Q CA -0.702 55.121 55.803 0.034 0.000 1.008 100 Q CB 0.214 28.963 28.738 0.019 0.000 1.148 100 Q HN 0.309 nan 8.270 nan 0.000 0.491 101 K N 2.275 122.711 120.400 0.059 0.000 2.416 101 K HA 0.162 4.482 4.320 0.000 0.000 0.283 101 K C -0.210 176.469 176.600 0.133 0.000 1.037 101 K CA 0.115 56.449 56.287 0.078 0.000 0.995 101 K CB 0.857 33.389 32.500 0.054 0.000 0.938 101 K HN 0.084 nan 8.250 nan 0.000 0.475 102 T N 3.179 117.817 114.554 0.141 0.000 2.928 102 T HA 0.014 4.364 4.350 0.000 0.000 0.305 102 T C -0.408 174.444 174.700 0.254 0.000 1.035 102 T CA 0.448 62.655 62.100 0.178 0.000 1.145 102 T CB -0.124 68.823 68.868 0.133 0.000 0.963 102 T HN 0.407 nan 8.240 nan 0.000 0.545 103 Y N 2.186 122.557 120.300 0.119 0.000 2.287 103 Y HA 0.240 4.790 4.550 0.000 0.000 0.325 103 Y C 0.709 176.708 175.900 0.165 0.000 1.139 103 Y CA -0.819 57.349 58.100 0.114 0.000 1.167 103 Y CB 0.855 39.373 38.460 0.097 0.000 1.158 103 Y HN 0.654 nan 8.280 nan 0.000 0.434 104 Q N 4.057 123.741 119.800 -0.193 0.000 2.172 104 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 104 Q C 1.140 176.937 176.000 -0.338 0.000 0.964 104 Q CA 1.042 56.760 55.803 -0.142 0.000 0.855 104 Q CB 0.136 28.830 28.738 -0.074 0.000 0.918 104 Q HN 1.048 nan 8.270 nan 0.000 0.444 105 G N 0.372 108.629 108.800 -0.906 0.000 2.752 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.234 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.234 105 G C 0.463 175.171 174.900 -0.320 0.000 1.367 105 G CA -0.043 44.584 45.100 -0.788 0.000 0.879 105 G HN 0.244 nan 8.290 nan 0.000 0.563 106 S N -0.774 114.758 115.700 -0.281 0.000 2.419 106 S HA -0.069 4.401 4.470 0.000 0.000 0.233 106 S C 1.656 175.964 174.600 -0.487 0.000 1.016 106 S CA 2.352 60.313 58.200 -0.399 0.000 0.974 106 S CB -0.234 62.633 63.200 -0.555 0.000 0.786 106 S HN 0.508 nan 8.310 nan 0.000 0.492 107 Y N 0.647 120.939 120.300 -0.014 0.000 2.457 107 Y HA 0.364 4.914 4.550 0.000 0.000 0.263 107 Y C 1.587 177.520 175.900 0.056 0.000 1.164 107 Y CA -0.378 57.737 58.100 0.025 0.000 1.274 107 Y CB -0.334 38.148 38.460 0.036 0.000 1.097 107 Y HN 0.238 nan 8.280 nan 0.000 0.523 108 G N 1.196 110.058 108.800 0.104 0.000 2.333 108 G HA2 -0.342 3.618 3.960 0.000 0.000 0.296 108 G HA3 -0.342 3.618 3.960 0.000 0.000 0.296 108 G C -0.230 174.771 174.900 0.169 0.000 1.059 108 G CA -0.178 44.974 45.100 0.087 0.000 1.050 108 G HN 0.326 nan 8.290 nan 0.000 0.508 109 F N 2.449 122.423 119.950 0.040 0.000 2.427 109 F HA 0.720 5.247 4.527 0.000 0.000 0.352 109 F C 0.719 176.559 175.800 0.066 0.000 1.100 109 F CA -0.729 57.311 58.000 0.068 0.000 1.191 109 F CB 0.649 39.687 39.000 0.064 0.000 1.128 109 F HN 0.598 nan 8.300 nan 0.000 0.533 110 R N 6.230 126.301 120.500 -0.715 0.000 2.690 110 R HA 0.452 4.792 4.340 0.000 0.000 0.269 110 R C -2.191 173.769 176.300 -0.567 0.000 1.037 110 R CA -0.875 54.864 56.100 -0.601 0.000 0.877 110 R CB 0.675 30.848 30.300 -0.211 0.000 1.255 110 R HN 0.753 nan 8.270 nan 0.000 0.467 111 L N 0.174 121.161 121.223 -0.393 0.000 2.454 111 L HA 0.798 5.138 4.340 0.000 0.000 0.256 111 L C 0.770 177.504 176.870 -0.227 0.000 1.136 111 L CA -0.590 54.050 54.840 -0.334 0.000 0.804 111 L CB 1.406 43.258 42.059 -0.345 0.000 1.181 111 L HN 0.942 nan 8.230 nan 0.000 0.469 112 G N 0.129 108.688 108.800 -0.401 0.000 2.696 112 G HA2 0.694 4.654 3.960 0.000 0.000 0.295 112 G HA3 0.694 4.654 3.960 0.000 0.000 0.295 112 G C -1.762 172.668 174.900 -0.784 0.000 1.398 112 G CA -0.312 44.628 45.100 -0.266 0.000 0.920 112 G HN 0.246 nan 8.290 nan 0.000 0.492 113 F N 0.000 119.780 119.950 -0.284 0.000 2.576 113 F HA 0.551 5.078 4.527 0.000 0.000 0.313 113 F C 0.505 176.152 175.800 -0.256 0.000 1.078 113 F CA -0.874 56.910 58.000 -0.360 0.000 0.921 113 F CB 2.046 40.614 39.000 -0.721 0.000 1.232 113 F HN 0.210 nan 8.300 nan 0.000 0.459 114 L N 1.490 122.723 121.223 0.017 0.000 2.472 114 L HA 0.201 4.541 4.340 0.000 0.000 0.260 114 L C -0.481 176.331 176.870 -0.097 0.000 1.209 114 L CA -0.344 54.507 54.840 0.019 0.000 0.817 114 L CB 0.262 42.369 42.059 0.079 0.000 1.106 114 L HN 0.579 nan 8.230 nan 0.000 0.479 115 H N -0.429 118.719 119.070 0.130 0.000 2.700 115 H HA 0.197 4.753 4.556 0.000 0.000 0.269 115 H C 0.310 175.694 175.328 0.093 0.000 1.222 115 H CA -0.195 55.923 56.048 0.117 0.000 1.254 115 H CB 0.840 30.656 29.762 0.090 0.000 1.413 115 H HN 0.451 nan 8.280 nan 0.000 0.507 116 S N 1.797 117.584 115.700 0.145 0.000 2.548 116 S HA 0.246 4.716 4.470 0.000 0.000 0.215 116 S C 1.236 175.889 174.600 0.088 0.000 0.976 116 S CA 0.309 58.577 58.200 0.113 0.000 0.908 116 S CB 0.277 63.539 63.200 0.104 0.000 0.781 116 S HN 1.053 nan 8.310 nan 0.000 0.519 117 G N 1.623 110.475 108.800 0.086 0.000 2.725 117 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 117 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 117 G C 0.164 175.073 174.900 0.015 0.000 1.357 117 G CA -0.077 45.053 45.100 0.050 0.000 0.866 117 G HN 0.649 nan 8.290 nan 0.000 0.548 118 T N -2.354 112.194 114.554 -0.009 0.000 3.296 118 T HA 0.728 5.078 4.350 0.000 0.000 0.285 118 T C 0.852 175.534 174.700 -0.029 0.000 1.014 118 T CA 1.282 63.357 62.100 -0.042 0.000 0.920 118 T CB 0.425 69.245 68.868 -0.080 0.000 1.143 118 T HN 2.216 nan 8.240 nan 0.000 0.522 119 A N 1.710 124.527 122.820 -0.005 0.000 2.498 119 A HA 0.326 4.646 4.320 0.000 0.000 0.239 119 A C 1.408 178.992 177.584 0.001 0.000 1.068 119 A CA -0.317 51.720 52.037 0.000 0.000 0.766 119 A CB 0.260 19.267 19.000 0.012 0.000 1.003 119 A HN 0.497 nan 8.150 nan 0.000 0.497 120 K N 1.119 121.519 120.400 -0.001 0.000 2.362 120 K HA -0.148 4.172 4.320 0.000 0.000 0.202 120 K C 1.786 178.397 176.600 0.019 0.000 1.045 120 K CA 1.663 57.952 56.287 0.003 0.000 0.936 120 K CB -0.095 32.407 32.500 0.002 0.000 0.747 120 K HN 0.863 nan 8.250 nan 0.000 0.467 121 S N -0.089 115.625 115.700 0.023 0.000 2.524 121 S HA 0.036 4.506 4.470 0.000 0.000 0.216 121 S C 0.794 175.421 174.600 0.044 0.000 0.987 121 S CA -0.496 57.725 58.200 0.034 0.000 0.909 121 S CB 0.071 63.290 63.200 0.031 0.000 0.781 121 S HN 0.030 nan 8.310 nan 0.000 0.521 122 V N 3.925 123.864 119.914 0.042 0.000 2.694 122 V HA 0.128 4.248 4.120 0.000 0.000 0.306 122 V C 1.737 177.876 176.094 0.074 0.000 1.054 122 V CA 1.216 63.550 62.300 0.056 0.000 1.161 122 V CB 1.019 32.872 31.823 0.050 0.000 0.916 122 V HN 0.728 nan 8.190 nan 0.000 0.490 123 T N 2.147 116.754 114.554 0.087 0.000 3.051 123 T HA 0.124 4.474 4.350 0.000 0.000 0.255 123 T C 0.457 175.235 174.700 0.130 0.000 1.085 123 T CA 0.509 62.672 62.100 0.105 0.000 1.109 123 T CB -0.064 68.864 68.868 0.100 0.000 0.921 123 T HN 0.705 nan 8.240 nan 0.000 0.488 124 C N 1.229 120.608 119.300 0.133 0.000 2.811 124 C HA 0.737 5.197 4.460 0.000 0.000 0.352 124 C C -0.990 174.092 174.990 0.153 0.000 1.098 124 C CA -0.177 58.938 59.018 0.161 0.000 1.295 124 C CB 0.887 28.733 27.740 0.177 0.000 1.758 124 C HN 0.517 nan 8.230 nan 0.000 0.488 125 T N 4.001 118.661 114.554 0.177 0.000 2.982 125 T HA 0.577 4.927 4.350 0.000 0.000 0.321 125 T C -1.969 172.854 174.700 0.205 0.000 1.229 125 T CA -0.197 61.995 62.100 0.153 0.000 1.044 125 T CB 1.289 70.201 68.868 0.073 0.000 1.184 125 T HN 0.779 nan 8.240 nan 0.000 0.477 126 Y N 3.087 123.385 120.300 -0.004 0.000 2.377 126 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 126 Y C -0.126 175.734 175.900 -0.067 0.000 1.011 126 Y CA -0.706 57.319 58.100 -0.125 0.000 1.093 126 Y CB 1.857 40.086 38.460 -0.384 0.000 1.201 126 Y HN 0.545 nan 8.280 nan 0.000 0.455 127 S N 7.992 123.189 115.700 -0.838 0.000 2.461 127 S HA 0.376 4.846 4.470 0.000 0.000 0.322 127 S C -2.150 171.909 174.600 -0.901 0.000 1.063 127 S CA -1.699 56.148 58.200 -0.590 0.000 1.120 127 S CB 0.925 64.021 63.200 -0.173 0.000 0.968 127 S HN 0.649 nan 8.310 nan 0.000 0.467 128 P HA 0.003 nan 4.420 nan 0.000 0.217 128 P C 1.334 178.568 177.300 -0.110 0.000 1.150 128 P CA 1.005 64.003 63.100 -0.171 0.000 0.832 128 P CB 0.109 31.855 31.700 0.077 0.000 0.787 129 A N -0.875 121.883 122.820 -0.103 0.000 1.972 129 A HA -0.109 4.211 4.320 0.000 0.000 0.219 129 A C 1.967 179.520 177.584 -0.052 0.000 1.169 129 A CA 1.407 53.413 52.037 -0.051 0.000 0.635 129 A CB -1.394 17.583 19.000 -0.039 0.000 0.810 129 A HN 0.168 nan 8.150 nan 0.000 0.446 130 L N -1.289 119.878 121.223 -0.093 0.000 2.616 130 L HA 0.168 4.508 4.340 0.000 0.000 0.229 130 L C 0.792 177.613 176.870 -0.081 0.000 1.110 130 L CA 0.199 55.005 54.840 -0.058 0.000 0.884 130 L CB -0.271 41.783 42.059 -0.008 0.000 1.115 130 L HN 0.633 nan 8.230 nan 0.000 0.481 131 N N 1.940 120.551 118.700 -0.149 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.141 175.343 175.510 -0.043 0.000 1.008 131 N CA 0.431 53.460 53.050 -0.035 0.000 0.742 131 N CB -0.300 38.257 38.487 0.117 0.000 0.906 131 N HN 0.347 nan 8.380 nan 0.000 0.541 132 K N 1.400 121.618 120.400 -0.305 0.000 2.482 132 K HA 0.404 4.724 4.320 0.000 0.000 0.251 132 K C -1.261 175.162 176.600 -0.296 0.000 0.936 132 K CA -0.799 55.346 56.287 -0.238 0.000 0.791 132 K CB 1.176 33.497 32.500 -0.298 0.000 1.213 132 K HN 0.158 nan 8.250 nan 0.000 0.428 133 L N 4.758 125.900 121.223 -0.136 0.000 2.289 133 L HA 0.539 4.879 4.340 0.000 0.000 0.285 133 L C -1.643 175.089 176.870 -0.231 0.000 1.049 133 L CA 0.047 54.866 54.840 -0.035 0.000 0.804 133 L CB 0.516 42.621 42.059 0.078 0.000 1.195 133 L HN 0.505 nan 8.230 nan 0.000 0.428 134 F N 4.570 124.508 119.950 -0.019 0.000 2.458 134 F HA 0.638 5.165 4.527 0.000 0.000 0.336 134 F C 0.201 176.015 175.800 0.024 0.000 1.114 134 F CA -0.538 57.455 58.000 -0.011 0.000 0.987 134 F CB 1.446 40.437 39.000 -0.015 0.000 1.130 134 F HN 0.713 nan 8.300 nan 0.000 0.458 135 C N 0.900 120.298 119.300 0.164 0.000 3.239 135 C HA 0.672 5.132 4.460 0.000 0.000 0.317 135 C C -0.841 174.241 174.990 0.155 0.000 1.310 135 C CA -1.109 58.002 59.018 0.156 0.000 1.371 135 C CB 1.246 29.074 27.740 0.147 0.000 1.714 135 C HN 0.856 nan 8.230 nan 0.000 0.473 136 Q N 0.649 120.543 119.800 0.155 0.000 2.317 136 Q HA 0.474 4.814 4.340 0.000 0.000 0.229 136 Q C -0.307 175.740 176.000 0.078 0.000 0.984 136 Q CA -0.669 55.227 55.803 0.155 0.000 0.911 136 Q CB 1.032 29.857 28.738 0.146 0.000 1.217 136 Q HN 0.719 nan 8.270 nan 0.000 0.501 137 L N 1.600 122.797 121.223 -0.043 0.000 2.584 137 L HA 0.044 4.384 4.340 0.000 0.000 0.272 137 L C 0.403 177.220 176.870 -0.088 0.000 1.195 137 L CA 1.563 56.253 54.840 -0.250 0.000 0.920 137 L CB -0.217 41.432 42.059 -0.684 0.000 1.173 137 L HN 0.865 nan 8.230 nan 0.000 0.489 138 A N 2.634 125.429 122.820 -0.042 0.000 2.910 138 A HA -0.221 4.099 4.320 0.000 0.000 0.267 138 A C 0.834 178.450 177.584 0.053 0.000 1.310 138 A CA 1.436 53.475 52.037 0.004 0.000 0.934 138 A CB -2.081 16.897 19.000 -0.038 0.000 1.057 138 A HN 0.656 nan 8.150 nan 0.000 0.742 139 K N 0.491 120.944 120.400 0.088 0.000 2.090 139 K HA 0.441 4.761 4.320 0.000 0.000 0.250 139 K C 0.396 177.083 176.600 0.145 0.000 1.004 139 K CA -0.040 56.309 56.287 0.104 0.000 0.919 139 K CB 0.261 32.827 32.500 0.110 0.000 1.045 139 K HN 0.332 nan 8.250 nan 0.000 0.471 140 T N 1.317 115.950 114.554 0.132 0.000 2.867 140 T HA 0.051 4.401 4.350 0.000 0.000 0.297 140 T C -0.024 174.807 174.700 0.219 0.000 0.989 140 T CA 0.063 62.264 62.100 0.169 0.000 1.159 140 T CB -0.251 68.700 68.868 0.138 0.000 0.928 140 T HN 0.409 nan 8.240 nan 0.000 0.538 141 C N 7.542 127.002 119.300 0.267 0.000 2.335 141 C HA 0.408 4.868 4.460 0.000 0.000 0.318 141 C C -2.348 172.766 174.990 0.206 0.000 1.150 141 C CA -1.789 57.403 59.018 0.291 0.000 1.466 141 C CB 0.269 28.279 27.740 0.450 0.000 2.024 141 C HN 0.625 nan 8.230 nan 0.000 0.429 142 P HA 0.349 nan 4.420 nan 0.000 0.282 142 P C -0.735 176.493 177.300 -0.120 0.000 1.262 142 P CA 0.032 63.062 63.100 -0.117 0.000 0.773 142 P CB 0.843 32.504 31.700 -0.065 0.000 0.879 143 V N 4.672 124.448 119.914 -0.231 0.000 2.483 143 V HA 0.254 4.374 4.120 0.000 0.000 0.297 143 V C 0.146 176.013 176.094 -0.379 0.000 1.027 143 V CA -0.608 61.484 62.300 -0.346 0.000 0.855 143 V CB 1.498 33.271 31.823 -0.082 0.000 0.995 143 V HN 0.461 nan 8.190 nan 0.000 0.424 144 Q N 4.300 123.820 119.800 -0.466 0.000 2.259 144 Q HA 0.650 4.990 4.340 0.000 0.000 0.246 144 Q C -1.096 174.686 176.000 -0.363 0.000 0.920 144 Q CA -0.412 55.154 55.803 -0.394 0.000 0.895 144 Q CB 1.894 30.462 28.738 -0.284 0.000 1.220 144 Q HN 0.580 nan 8.270 nan 0.000 0.439 145 L N 2.106 123.098 121.223 -0.384 0.000 2.319 145 L HA 0.462 4.802 4.340 0.000 0.000 0.281 145 L C -1.186 175.473 176.870 -0.351 0.000 1.005 145 L CA -0.617 54.097 54.840 -0.210 0.000 0.828 145 L CB 0.713 42.781 42.059 0.015 0.000 1.227 145 L HN 0.544 nan 8.230 nan 0.000 0.415 146 W N 3.810 125.013 121.300 -0.162 0.000 2.573 146 W HA 0.673 5.333 4.660 0.000 0.000 0.326 146 W C -0.417 176.090 176.519 -0.020 0.000 1.049 146 W CA -0.674 56.613 57.345 -0.098 0.000 1.220 146 W CB 2.085 31.462 29.460 -0.138 0.000 1.373 146 W HN 0.195 nan 8.180 nan 0.000 0.507 147 V N -0.750 119.317 119.914 0.255 0.000 2.971 147 V HA 0.461 4.581 4.120 0.000 0.000 0.309 147 V C -0.104 176.111 176.094 0.201 0.000 1.130 147 V CA -0.865 61.576 62.300 0.235 0.000 0.964 147 V CB 2.349 34.301 31.823 0.215 0.000 1.029 147 V HN 0.552 nan 8.190 nan 0.000 0.427 148 D N 1.730 122.235 120.400 0.174 0.000 2.194 148 D HA 0.071 4.711 4.640 0.000 0.000 0.204 148 D C 0.976 177.354 176.300 0.129 0.000 0.964 148 D CA 1.763 55.840 54.000 0.129 0.000 0.846 148 D CB 0.475 41.327 40.800 0.087 0.000 0.962 148 D HN 0.884 nan 8.370 nan 0.000 0.490 149 S N -0.900 114.906 115.700 0.177 0.000 2.541 149 S HA 0.412 4.882 4.470 0.000 0.000 0.280 149 S C -0.364 174.355 174.600 0.198 0.000 1.112 149 S CA -0.865 57.447 58.200 0.186 0.000 0.925 149 S CB 2.107 65.429 63.200 0.203 0.000 1.067 149 S HN -0.172 nan 8.310 nan 0.000 0.479 150 T N 5.114 119.727 114.554 0.099 0.000 2.817 150 T HA 0.318 4.668 4.350 0.000 0.000 0.295 150 T C -1.926 172.701 174.700 -0.122 0.000 0.958 150 T CA -0.348 61.748 62.100 -0.006 0.000 1.157 150 T CB -0.135 68.724 68.868 -0.014 0.000 0.898 150 T HN 0.584 nan 8.240 nan 0.000 0.536 151 P HA 0.315 nan 4.420 nan 0.000 0.274 151 P C -2.698 174.383 177.300 -0.365 0.000 1.246 151 P CA -1.737 60.868 63.100 -0.825 0.000 0.795 151 P CB -0.286 30.849 31.700 -0.942 0.000 1.006 152 P HA 0.200 nan 4.420 nan 0.000 0.268 152 P C -2.332 174.898 177.300 -0.117 0.000 1.208 152 P CA -0.808 62.216 63.100 -0.126 0.000 0.777 152 P CB -1.270 30.390 31.700 -0.067 0.000 0.875 153 P HA 0.137 nan 4.420 nan 0.000 0.268 153 P C 0.864 178.125 177.300 -0.066 0.000 1.204 153 P CA 1.101 64.161 63.100 -0.068 0.000 0.768 153 P CB 0.188 31.860 31.700 -0.047 0.000 0.842 154 G N 1.347 110.105 108.800 -0.070 0.000 2.218 154 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 154 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 154 G C 0.387 175.240 174.900 -0.079 0.000 0.994 154 G CA -0.176 44.885 45.100 -0.064 0.000 0.637 154 G HN 0.577 nan 8.290 nan 0.000 0.505 155 T N 2.341 116.830 114.554 -0.108 0.000 2.926 155 T HA 0.546 4.896 4.350 0.000 0.000 0.307 155 T C 0.640 175.269 174.700 -0.119 0.000 1.059 155 T CA 0.310 62.329 62.100 -0.134 0.000 1.122 155 T CB 0.908 69.653 68.868 -0.206 0.000 0.972 155 T HN 0.454 nan 8.240 nan 0.000 0.545 156 R N 0.775 121.204 120.500 -0.118 0.000 2.888 156 R HA 0.739 5.079 4.340 0.000 0.000 0.264 156 R C -1.506 174.724 176.300 -0.117 0.000 1.045 156 R CA -0.940 55.100 56.100 -0.101 0.000 0.962 156 R CB 1.954 32.208 30.300 -0.077 0.000 1.210 156 R HN 0.345 nan 8.270 nan 0.000 0.479 157 V N 1.540 121.406 119.914 -0.080 0.000 2.483 157 V HA 0.466 4.586 4.120 0.000 0.000 0.297 157 V C -0.340 175.758 176.094 0.006 0.000 1.027 157 V CA -0.830 61.440 62.300 -0.050 0.000 0.855 157 V CB 1.794 33.620 31.823 0.005 0.000 0.995 157 V HN 0.613 nan 8.190 nan 0.000 0.424 158 R N 3.041 123.547 120.500 0.011 0.000 2.589 158 R HA 0.865 5.205 4.340 0.000 0.000 0.293 158 R C -0.707 175.618 176.300 0.042 0.000 0.963 158 R CA -0.374 55.737 56.100 0.019 0.000 0.905 158 R CB 1.921 32.214 30.300 -0.012 0.000 1.144 158 R HN 0.847 nan 8.270 nan 0.000 0.459 159 A N 4.793 127.621 122.820 0.015 0.000 2.355 159 A HA 0.645 4.965 4.320 0.000 0.000 0.317 159 A C -1.079 176.452 177.584 -0.089 0.000 1.094 159 A CA -0.772 51.215 52.037 -0.084 0.000 0.764 159 A CB 1.554 20.373 19.000 -0.301 0.000 1.230 159 A HN 0.799 nan 8.150 nan 0.000 0.448 160 M N 2.326 121.860 119.600 -0.110 0.000 2.421 160 M HA 0.684 5.164 4.480 0.000 0.000 0.287 160 M C -1.141 175.076 176.300 -0.139 0.000 1.183 160 M CA -0.493 54.748 55.300 -0.099 0.000 0.916 160 M CB 2.049 34.607 32.600 -0.070 0.000 1.701 160 M HN 0.957 nan 8.290 nan 0.000 0.470 161 A N 4.624 127.357 122.820 -0.145 0.000 2.325 161 A HA 0.896 5.216 4.320 0.000 0.000 0.333 161 A C -0.942 176.509 177.584 -0.223 0.000 1.155 161 A CA -0.755 51.172 52.037 -0.184 0.000 0.814 161 A CB 0.706 19.607 19.000 -0.164 0.000 1.206 161 A HN 0.936 nan 8.150 nan 0.000 0.482 162 I N -2.063 118.365 120.570 -0.237 0.000 2.865 162 I HA 0.632 4.802 4.170 0.000 0.000 0.302 162 I C -1.385 174.579 176.117 -0.255 0.000 1.140 162 I CA -1.086 60.079 61.300 -0.225 0.000 1.021 162 I CB 1.562 39.504 38.000 -0.098 0.000 1.233 162 I HN 0.539 nan 8.210 nan 0.000 0.427 163 Y N 2.688 122.981 120.300 -0.013 0.000 2.411 163 Y HA 0.175 4.725 4.550 0.000 0.000 0.333 163 Y C 1.512 177.420 175.900 0.013 0.000 1.186 163 Y CA 0.032 58.136 58.100 0.007 0.000 1.381 163 Y CB 0.960 39.455 38.460 0.059 0.000 1.273 163 Y HN 0.664 nan 8.280 nan 0.000 0.546 164 K N 1.495 122.002 120.400 0.178 0.000 2.062 164 K HA -0.083 4.237 4.320 0.000 0.000 0.205 164 K C -0.151 176.510 176.600 0.102 0.000 1.051 164 K CA 0.801 57.144 56.287 0.094 0.000 0.941 164 K CB 0.115 32.648 32.500 0.056 0.000 0.719 164 K HN 0.737 nan 8.250 nan 0.000 0.440 165 Q N 0.895 120.782 119.800 0.145 0.000 2.313 165 Q HA -0.005 4.335 4.340 0.000 0.000 0.266 165 Q C 1.070 177.098 176.000 0.048 0.000 0.989 165 Q CA 0.021 55.879 55.803 0.090 0.000 0.890 165 Q CB 1.529 30.339 28.738 0.121 0.000 1.200 165 Q HN 0.332 nan 8.270 nan 0.000 0.396 166 S N 2.010 117.710 115.700 0.001 0.000 2.402 166 S HA -0.320 4.150 4.470 0.000 0.000 0.233 166 S C 1.612 176.171 174.600 -0.068 0.000 1.030 166 S CA 1.706 59.896 58.200 -0.017 0.000 1.003 166 S CB -0.271 62.916 63.200 -0.022 0.000 0.813 166 S HN 0.794 nan 8.310 nan 0.000 0.477 167 Q N -0.038 119.657 119.800 -0.174 0.000 2.364 167 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 167 Q C 1.309 177.066 176.000 -0.404 0.000 0.970 167 Q CA 1.366 56.977 55.803 -0.320 0.000 0.888 167 Q CB -0.453 28.007 28.738 -0.463 0.000 0.951 167 Q HN 0.712 nan 8.270 nan 0.000 0.469 168 H N 0.257 119.309 119.070 -0.030 0.000 2.986 168 H HA 0.201 4.757 4.556 0.000 0.000 0.267 168 H C 1.922 177.307 175.328 0.095 0.000 1.072 168 H CA 0.678 56.689 56.048 -0.062 0.000 1.202 168 H CB 0.173 29.776 29.762 -0.266 0.000 1.535 168 H HN 0.461 nan 8.280 nan 0.000 0.522 169 M N 0.586 120.299 119.600 0.188 0.000 2.260 169 M HA -0.099 4.381 4.480 0.000 0.000 0.261 169 M C 1.883 178.265 176.300 0.136 0.000 1.066 169 M CA 2.088 57.492 55.300 0.173 0.000 1.082 169 M CB -0.930 31.724 32.600 0.091 0.000 1.388 169 M HN -0.006 nan 8.290 nan 0.000 0.419 170 T N -2.167 112.451 114.554 0.107 0.000 3.113 170 T HA 0.088 4.438 4.350 0.000 0.000 0.256 170 T C 0.538 175.301 174.700 0.105 0.000 1.131 170 T CA 0.065 62.215 62.100 0.083 0.000 1.074 170 T CB -0.199 68.702 68.868 0.054 0.000 0.944 170 T HN 0.626 nan 8.240 nan 0.000 0.516 171 E N 1.473 121.773 120.200 0.167 0.000 2.259 171 E HA 0.367 4.717 4.350 0.000 0.000 0.281 171 E C -0.697 176.018 176.600 0.190 0.000 1.027 171 E CA -0.654 55.852 56.400 0.176 0.000 0.838 171 E CB 1.211 31.023 29.700 0.187 0.000 1.066 171 E HN 0.080 nan 8.360 nan 0.000 0.401 172 V N 4.837 124.798 119.914 0.079 0.000 2.540 172 V HA -0.041 4.079 4.120 0.000 0.000 0.297 172 V C 0.186 176.254 176.094 -0.042 0.000 1.024 172 V CA -0.091 62.185 62.300 -0.040 0.000 1.105 172 V CB 1.002 32.757 31.823 -0.114 0.000 0.938 172 V HN 0.471 nan 8.190 nan 0.000 0.482 173 V N 7.820 127.611 119.914 -0.206 0.000 2.455 173 V HA 0.436 4.556 4.120 0.000 0.000 0.273 173 V C 0.450 176.444 176.094 -0.168 0.000 1.045 173 V CA -0.094 62.037 62.300 -0.283 0.000 0.976 173 V CB 0.500 32.020 31.823 -0.504 0.000 0.993 173 V HN 1.070 nan 8.190 nan 0.000 0.475 174 R N 4.044 124.532 120.500 -0.019 0.000 2.817 174 R HA 0.691 5.031 4.340 0.000 0.000 0.268 174 R C -0.726 175.646 176.300 0.121 0.000 1.027 174 R CA -1.208 54.939 56.100 0.078 0.000 0.928 174 R CB 1.719 32.085 30.300 0.110 0.000 1.228 174 R HN 0.413 nan 8.270 nan 0.000 0.469 175 R N 0.275 120.864 120.500 0.149 0.000 2.641 175 R HA 0.177 4.517 4.340 0.000 0.000 0.269 175 R C 0.457 176.845 176.300 0.148 0.000 1.074 175 R CA -0.141 56.044 56.100 0.141 0.000 1.133 175 R CB 0.392 30.768 30.300 0.128 0.000 1.029 175 R HN 0.804 nan 8.270 nan 0.000 0.488 176 C N 1.000 120.408 119.300 0.180 0.000 2.705 176 C HA 0.207 4.667 4.460 0.000 0.000 0.348 176 C C -1.164 173.901 174.990 0.125 0.000 1.386 176 C CA -1.490 57.624 59.018 0.160 0.000 2.361 176 C CB 0.226 28.086 27.740 0.201 0.000 2.486 176 C HN 0.606 nan 8.230 nan 0.000 0.728 177 P HA -0.148 nan 4.420 nan 0.000 0.219 177 P C 1.484 178.829 177.300 0.075 0.000 1.146 177 P CA 1.772 64.917 63.100 0.075 0.000 0.808 177 P CB -0.419 31.320 31.700 0.064 0.000 0.779 178 H N -1.166 117.894 119.070 -0.018 0.000 2.306 178 H HA -0.044 4.512 4.556 0.000 0.000 0.307 178 H C 1.679 176.952 175.328 -0.091 0.000 1.061 178 H CA 1.335 57.327 56.048 -0.094 0.000 1.359 178 H CB -0.323 29.315 29.762 -0.207 0.000 1.407 178 H HN 0.175 nan 8.280 nan 0.000 0.517 179 H N 0.418 119.369 119.070 -0.198 0.000 2.457 179 H HA -0.101 4.455 4.556 0.000 0.000 0.294 179 H C 2.205 177.443 175.328 -0.149 0.000 1.064 179 H CA 1.383 57.285 56.048 -0.244 0.000 1.330 179 H CB 0.171 29.903 29.762 -0.049 0.000 1.395 179 H HN 0.674 nan 8.280 nan 0.000 0.541 180 E N 1.215 121.434 120.200 0.033 0.000 2.418 180 E HA -0.115 4.235 4.350 0.000 0.000 0.197 180 E C 1.157 177.742 176.600 -0.025 0.000 1.026 180 E CA 0.630 57.041 56.400 0.020 0.000 0.862 180 E CB 0.152 29.880 29.700 0.047 0.000 0.799 180 E HN 0.403 nan 8.360 nan 0.000 0.518 181 R N -0.362 120.095 120.500 -0.072 0.000 2.586 181 R HA 0.266 4.606 4.340 0.000 0.000 0.336 181 R C 0.324 176.562 176.300 -0.103 0.000 1.060 181 R CA -0.249 55.808 56.100 -0.071 0.000 1.079 181 R CB 0.370 30.643 30.300 -0.044 0.000 1.317 181 R HN 0.171 nan 8.270 nan 0.000 0.568 182 C N 0.659 119.878 119.300 -0.135 0.000 2.673 182 C HA 0.107 4.567 4.460 0.000 0.000 0.274 182 C C 0.841 175.803 174.990 -0.047 0.000 1.276 182 C CA 0.147 59.097 59.018 -0.113 0.000 1.701 182 C CB -0.888 26.777 27.740 -0.126 0.000 1.836 182 C HN 0.543 nan 8.230 nan 0.000 0.596 183 S N 1.954 117.628 115.700 -0.043 0.000 3.559 183 S HA -0.194 4.276 4.470 0.000 0.000 0.369 183 S C 0.283 174.864 174.600 -0.031 0.000 0.987 183 S CA 1.200 59.379 58.200 -0.034 0.000 1.187 183 S CB -0.999 62.187 63.200 -0.024 0.000 0.914 183 S HN 0.944 nan 8.310 nan 0.000 0.480 184 D N -0.668 119.711 120.400 -0.035 0.000 2.462 184 D HA 0.317 4.957 4.640 0.000 0.000 0.221 184 D C 0.550 176.819 176.300 -0.052 0.000 1.173 184 D CA 0.142 54.123 54.000 -0.031 0.000 0.831 184 D CB 0.117 40.909 40.800 -0.014 0.000 1.001 184 D HN 0.317 nan 8.370 nan 0.000 0.499 185 S N 0.493 116.150 115.700 -0.072 0.000 2.641 185 S HA 0.132 4.602 4.470 0.000 0.000 0.251 185 S C 0.458 175.006 174.600 -0.087 0.000 1.332 185 S CA 0.321 58.458 58.200 -0.106 0.000 0.968 185 S CB 0.572 63.692 63.200 -0.133 0.000 0.987 185 S HN 0.332 nan 8.310 nan 0.000 0.587 186 D N -1.774 118.562 120.400 -0.107 0.000 2.563 186 D HA 0.301 4.941 4.640 0.000 0.000 0.237 186 D C 0.991 177.246 176.300 -0.075 0.000 1.282 186 D CA 0.502 54.458 54.000 -0.073 0.000 0.816 186 D CB -0.360 40.406 40.800 -0.057 0.000 1.066 186 D HN 0.858 nan 8.370 nan 0.000 0.501 187 G N 0.286 109.029 108.800 -0.096 0.000 2.299 187 G HA2 -0.351 3.609 3.960 0.000 0.000 0.237 187 G HA3 -0.351 3.609 3.960 0.000 0.000 0.237 187 G C 0.724 175.560 174.900 -0.107 0.000 1.027 187 G CA 0.564 45.613 45.100 -0.085 0.000 0.619 187 G HN 0.304 nan 8.290 nan 0.000 0.513 188 L N 1.196 122.339 121.223 -0.134 0.000 2.347 188 L HA 0.722 5.062 4.340 0.000 0.000 0.196 188 L C 2.043 178.633 176.870 -0.467 0.000 1.072 188 L CA 1.470 56.225 54.840 -0.141 0.000 0.817 188 L CB -0.755 41.323 42.059 0.032 0.000 1.029 188 L HN 0.589 nan 8.230 nan 0.000 0.478 189 A N 0.826 123.194 122.820 -0.754 0.000 2.409 189 A HA 0.480 4.800 4.320 0.000 0.000 0.267 189 A C -2.262 174.875 177.584 -0.745 0.000 1.127 189 A CA -0.983 50.248 52.037 -1.343 0.000 0.795 189 A CB -0.606 17.769 19.000 -1.042 0.000 1.061 189 A HN 0.000 nan 8.150 nan 0.000 0.502 190 P HA 0.106 nan 4.420 nan 0.000 0.268 190 P C -1.782 175.343 177.300 -0.292 0.000 1.205 190 P CA -1.104 61.725 63.100 -0.452 0.000 0.771 190 P CB 0.369 31.764 31.700 -0.508 0.000 0.858 191 P HA -0.150 nan 4.420 nan 0.000 0.225 191 P C 0.747 178.035 177.300 -0.019 0.000 1.148 191 P CA 1.450 64.497 63.100 -0.088 0.000 0.779 191 P CB 0.185 31.846 31.700 -0.065 0.000 0.780 192 Q N -1.445 118.359 119.800 0.007 0.000 2.389 192 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 192 Q C 0.897 176.987 176.000 0.149 0.000 0.944 192 Q CA 0.429 56.286 55.803 0.090 0.000 0.908 192 Q CB -0.577 28.224 28.738 0.105 0.000 1.002 192 Q HN 0.554 nan 8.270 nan 0.000 0.493 193 H N 0.390 119.386 119.070 -0.124 0.000 2.848 193 H HA -0.014 4.542 4.556 0.000 0.000 0.317 193 H C 0.779 176.137 175.328 0.050 0.000 1.046 193 H CA -0.495 55.544 56.048 -0.015 0.000 1.470 193 H CB 1.249 30.985 29.762 -0.043 0.000 1.483 193 H HN 0.120 nan 8.280 nan 0.000 0.548 194 L N 5.136 126.456 121.223 0.161 0.000 2.056 194 L HA 0.007 4.347 4.340 0.000 0.000 0.207 194 L C 0.514 177.403 176.870 0.033 0.000 1.078 194 L CA 1.631 56.525 54.840 0.089 0.000 0.749 194 L CB 0.139 42.243 42.059 0.074 0.000 0.901 194 L HN 0.486 nan 8.230 nan 0.000 0.433 195 I N 0.748 121.331 120.570 0.022 0.000 2.336 195 I HA 0.292 4.462 4.170 0.000 0.000 0.292 195 I C -0.019 176.183 176.117 0.141 0.000 0.991 195 I CA -0.369 60.872 61.300 -0.098 0.000 1.227 195 I CB 1.009 38.879 38.000 -0.216 0.000 1.366 195 I HN 0.091 nan 8.210 nan 0.000 0.466 196 R N 4.323 124.894 120.500 0.118 0.000 2.854 196 R HA 0.742 5.082 4.340 0.000 0.000 0.271 196 R C -1.266 175.172 176.300 0.230 0.000 0.996 196 R CA -1.001 55.266 56.100 0.280 0.000 0.961 196 R CB 2.746 33.147 30.300 0.168 0.000 1.182 196 R HN 0.298 nan 8.270 nan 0.000 0.479 197 V N 1.445 121.477 119.914 0.197 0.000 2.435 197 V HA 0.192 4.312 4.120 0.000 0.000 0.290 197 V C 0.005 176.123 176.094 0.041 0.000 1.030 197 V CA -0.543 61.772 62.300 0.026 0.000 0.881 197 V CB 1.508 33.282 31.823 -0.082 0.000 0.983 197 V HN 0.689 nan 8.190 nan 0.000 0.445 198 E N 3.223 123.427 120.200 0.007 0.000 2.249 198 E HA 0.484 4.834 4.350 0.000 0.000 0.280 198 E C 0.867 177.456 176.600 -0.020 0.000 1.016 198 E CA 0.356 56.763 56.400 0.010 0.000 0.830 198 E CB 1.177 30.889 29.700 0.019 0.000 1.081 198 E HN 1.023 nan 8.360 nan 0.000 0.395 199 G N 4.159 112.944 108.800 -0.026 0.000 2.273 199 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 199 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 199 G C -0.294 174.586 174.900 -0.034 0.000 1.047 199 G CA 0.525 45.600 45.100 -0.041 0.000 0.869 199 G HN 0.522 nan 8.290 nan 0.000 0.502 200 N N -0.347 118.341 118.700 -0.021 0.000 2.581 200 N HA 0.293 5.033 4.740 0.000 0.000 0.279 200 N C 1.213 176.716 175.510 -0.011 0.000 1.124 200 N CA -0.710 52.324 53.050 -0.026 0.000 0.833 200 N CB 0.959 39.419 38.487 -0.045 0.000 1.338 200 N HN 0.043 nan 8.380 nan 0.000 0.533 201 L N 2.129 123.345 121.223 -0.012 0.000 2.549 201 L HA 0.063 4.403 4.340 0.000 0.000 0.229 201 L C 1.628 178.495 176.870 -0.005 0.000 1.158 201 L CA 0.705 55.543 54.840 -0.003 0.000 0.842 201 L CB 0.060 42.114 42.059 -0.009 0.000 0.952 201 L HN 0.304 nan 8.230 nan 0.000 0.452 202 R N 0.001 120.489 120.500 -0.019 0.000 2.359 202 R HA 0.242 4.582 4.340 0.000 0.000 0.231 202 R C 0.755 177.031 176.300 -0.040 0.000 0.913 202 R CA -0.173 55.910 56.100 -0.027 0.000 1.075 202 R CB 0.281 30.559 30.300 -0.037 0.000 1.087 202 R HN 0.135 nan 8.270 nan 0.000 0.515 203 A N 1.914 124.710 122.820 -0.039 0.000 2.477 203 A HA 0.082 4.402 4.320 0.000 0.000 0.246 203 A C -0.233 177.294 177.584 -0.096 0.000 1.078 203 A CA 0.291 52.267 52.037 -0.102 0.000 0.770 203 A CB 0.264 19.209 19.000 -0.091 0.000 1.011 203 A HN 0.214 nan 8.150 nan 0.000 0.494 204 E N 0.372 120.450 120.200 -0.204 0.000 2.248 204 E HA 0.454 4.804 4.350 0.000 0.000 0.267 204 E C -1.861 174.568 176.600 -0.286 0.000 0.877 204 E CA -0.309 56.020 56.400 -0.117 0.000 0.759 204 E CB 1.865 31.530 29.700 -0.059 0.000 1.182 204 E HN 0.653 nan 8.360 nan 0.000 0.418 205 Y N 1.627 121.909 120.300 -0.030 0.000 2.335 205 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 205 Y C -0.411 175.511 175.900 0.037 0.000 0.977 205 Y CA -0.917 57.169 58.100 -0.023 0.000 1.114 205 Y CB 1.212 39.524 38.460 -0.246 0.000 1.182 205 Y HN 0.347 nan 8.280 nan 0.000 0.463 206 L N 3.600 124.974 121.223 0.251 0.000 2.329 206 L HA 0.561 4.901 4.340 0.000 0.000 0.279 206 L C -1.319 175.725 176.870 0.290 0.000 1.014 206 L CA -0.432 54.528 54.840 0.200 0.000 0.814 206 L CB 1.496 43.617 42.059 0.105 0.000 1.257 206 L HN 0.547 nan 8.230 nan 0.000 0.424 207 D N 3.381 123.917 120.400 0.226 0.000 2.453 207 D HA 0.204 4.844 4.640 0.000 0.000 0.238 207 D C -0.991 175.393 176.300 0.140 0.000 1.088 207 D CA -0.193 53.963 54.000 0.260 0.000 0.854 207 D CB 0.901 41.858 40.800 0.262 0.000 1.076 207 D HN 0.468 nan 8.370 nan 0.000 0.533 208 D N 1.841 122.295 120.400 0.089 0.000 2.434 208 D HA -0.038 4.602 4.640 0.000 0.000 0.252 208 D C 1.378 177.589 176.300 -0.148 0.000 1.185 208 D CA -0.027 53.956 54.000 -0.027 0.000 0.886 208 D CB 0.892 41.659 40.800 -0.055 0.000 1.148 208 D HN 0.501 nan 8.370 nan 0.000 0.483 209 R N 3.103 123.510 120.500 -0.154 0.000 2.235 209 R HA -0.074 4.266 4.340 0.000 0.000 0.213 209 R C 0.587 176.599 176.300 -0.481 0.000 1.059 209 R CA 0.959 56.916 56.100 -0.237 0.000 0.997 209 R CB -0.177 30.062 30.300 -0.101 0.000 0.884 209 R HN 0.408 nan 8.270 nan 0.000 0.462 210 N N 0.221 118.667 118.700 -0.424 0.000 2.482 210 N HA -0.047 4.693 4.740 0.000 0.000 0.179 210 N C 1.118 176.326 175.510 -0.503 0.000 1.039 210 N CA 1.042 53.846 53.050 -0.410 0.000 0.884 210 N CB 0.578 38.946 38.487 -0.198 0.000 1.113 210 N HN 0.330 nan 8.380 nan 0.000 0.440 211 T N -2.769 111.539 114.554 -0.410 0.000 2.990 211 T HA 0.169 4.519 4.350 0.000 0.000 0.250 211 T C 0.416 175.067 174.700 -0.083 0.000 1.041 211 T CA -0.143 61.834 62.100 -0.204 0.000 1.010 211 T CB -0.136 68.681 68.868 -0.085 0.000 1.003 211 T HN 0.135 nan 8.240 nan 0.000 0.499 212 F N 0.549 120.505 119.950 0.010 0.000 2.871 212 F HA -0.178 4.349 4.527 0.000 0.000 0.326 212 F C 0.664 176.443 175.800 -0.034 0.000 0.675 212 F CA 0.024 58.034 58.000 0.016 0.000 1.188 212 F CB -2.068 36.935 39.000 0.006 0.000 1.567 212 F HN 0.238 nan 8.300 nan 0.000 0.325 213 R N 0.040 120.567 120.500 0.046 0.000 2.582 213 R HA 0.456 4.796 4.340 0.000 0.000 0.271 213 R C 0.126 176.432 176.300 0.010 0.000 1.078 213 R CA -0.345 55.713 56.100 -0.071 0.000 1.127 213 R CB 0.491 30.752 30.300 -0.066 0.000 1.038 213 R HN 0.363 nan 8.270 nan 0.000 0.500 214 H N -0.355 118.629 119.070 -0.143 0.000 2.472 214 H HA 0.369 4.925 4.556 0.000 0.000 0.335 214 H C -0.181 175.048 175.328 -0.166 0.000 1.136 214 H CA -0.718 55.144 56.048 -0.310 0.000 1.264 214 H CB 1.680 30.928 29.762 -0.857 0.000 1.486 214 H HN 0.649 nan 8.280 nan 0.000 0.517 215 S N 1.238 117.007 115.700 0.115 0.000 2.565 215 S HA 0.457 4.927 4.470 0.000 0.000 0.269 215 S C -1.471 173.192 174.600 0.105 0.000 1.153 215 S CA -0.941 57.307 58.200 0.079 0.000 0.835 215 S CB 1.799 65.015 63.200 0.026 0.000 1.122 215 S HN 0.446 nan 8.310 nan 0.000 0.462 216 V N 1.187 121.090 119.914 -0.018 0.000 2.588 216 V HA 0.896 5.016 4.120 0.000 0.000 0.304 216 V C -1.074 174.931 176.094 -0.148 0.000 1.042 216 V CA -0.463 61.683 62.300 -0.256 0.000 0.877 216 V CB 1.443 33.029 31.823 -0.395 0.000 0.996 216 V HN 1.216 nan 8.190 nan 0.000 0.425 217 V N 7.411 127.207 119.914 -0.196 0.000 2.789 217 V HA 0.908 5.028 4.120 0.000 0.000 0.311 217 V C -0.841 175.183 176.094 -0.117 0.000 1.073 217 V CA 0.239 62.478 62.300 -0.102 0.000 0.921 217 V CB 2.247 34.027 31.823 -0.073 0.000 1.009 217 V HN 1.337 nan 8.190 nan 0.000 0.426 218 V N 3.368 123.234 119.914 -0.080 0.000 3.130 218 V HA 0.800 4.920 4.120 0.000 0.000 0.310 218 V C -2.956 173.094 176.094 -0.073 0.000 1.158 218 V CA -2.752 59.498 62.300 -0.083 0.000 1.029 218 V CB 1.850 33.618 31.823 -0.092 0.000 1.057 218 V HN 0.722 nan 8.190 nan 0.000 0.436 219 P HA 0.215 nan 4.420 nan 0.000 0.271 219 P C -0.629 176.623 177.300 -0.080 0.000 1.216 219 P CA -0.033 63.024 63.100 -0.073 0.000 0.776 219 P CB 0.511 32.173 31.700 -0.065 0.000 0.881 220 C N 5.414 124.660 119.300 -0.090 0.000 2.192 220 C HA 0.218 4.678 4.460 0.000 0.000 0.337 220 C C 0.224 175.157 174.990 -0.095 0.000 1.103 220 C CA -0.390 58.571 59.018 -0.095 0.000 1.581 220 C CB -1.919 25.749 27.740 -0.120 0.000 2.070 220 C HN 0.453 nan 8.230 nan 0.000 0.485 221 E N 5.554 125.702 120.200 -0.088 0.000 2.319 221 E HA 0.391 4.741 4.350 0.000 0.000 0.268 221 E C -2.135 174.411 176.600 -0.090 0.000 1.050 221 E CA -1.748 54.602 56.400 -0.083 0.000 0.878 221 E CB 0.772 30.428 29.700 -0.074 0.000 1.066 221 E HN 0.531 nan 8.360 nan 0.000 0.406 222 P HA 0.166 nan 4.420 nan 0.000 0.272 222 P C -2.404 174.841 177.300 -0.091 0.000 1.230 222 P CA -0.955 62.096 63.100 -0.082 0.000 0.788 222 P CB -0.239 31.423 31.700 -0.064 0.000 0.949 223 P HA 0.076 nan 4.420 nan 0.000 0.269 223 P C -0.429 176.822 177.300 -0.082 0.000 1.215 223 P CA 0.201 63.229 63.100 -0.119 0.000 0.780 223 P CB 0.394 32.009 31.700 -0.141 0.000 0.898 224 E N 0.145 120.299 120.200 -0.077 0.000 2.349 224 E HA 0.181 4.531 4.350 0.000 0.000 0.265 224 E C -0.356 176.218 176.600 -0.043 0.000 1.064 224 E CA -0.891 55.477 56.400 -0.053 0.000 0.886 224 E CB 0.548 30.220 29.700 -0.046 0.000 1.036 224 E HN 0.124 nan 8.360 nan 0.000 0.413 225 V N 2.369 122.265 119.914 -0.031 0.000 2.509 225 V HA 0.111 4.231 4.120 0.000 0.000 0.297 225 V C 1.304 177.387 176.094 -0.019 0.000 1.014 225 V CA 1.955 64.242 62.300 -0.022 0.000 1.127 225 V CB 0.055 31.868 31.823 -0.016 0.000 0.925 225 V HN 1.082 nan 8.190 nan 0.000 0.480 226 G N 3.747 112.538 108.800 -0.014 0.000 2.231 226 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 226 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 226 G C 0.259 175.153 174.900 -0.011 0.000 0.996 226 G CA 0.167 45.262 45.100 -0.008 0.000 0.645 226 G HN 1.027 nan 8.290 nan 0.000 0.498 227 S N -0.351 115.330 115.700 -0.030 0.000 2.566 227 S HA 0.625 5.095 4.470 0.000 0.000 0.298 227 S C 0.070 174.626 174.600 -0.074 0.000 1.083 227 S CA -0.035 58.133 58.200 -0.053 0.000 0.978 227 S CB 1.651 64.798 63.200 -0.088 0.000 1.073 227 S HN 0.080 nan 8.310 nan 0.000 0.491 228 D N 1.158 121.504 120.400 -0.090 0.000 2.349 228 D HA 0.198 4.838 4.640 0.000 0.000 0.214 228 D C 0.567 176.626 176.300 -0.403 0.000 1.063 228 D CA 0.406 54.353 54.000 -0.088 0.000 0.847 228 D CB 0.121 41.020 40.800 0.165 0.000 0.933 228 D HN 0.616 nan 8.370 nan 0.000 0.513 229 C N -1.639 117.301 119.300 -0.601 0.000 3.323 229 C HA 0.747 5.207 4.460 0.000 0.000 0.324 229 C C -0.056 174.630 174.990 -0.507 0.000 1.428 229 C CA -0.709 57.791 59.018 -0.864 0.000 1.368 229 C CB 1.482 28.110 27.740 -1.854 0.000 1.731 229 C HN -0.049 nan 8.230 nan 0.000 0.455 230 T N 1.577 115.862 114.554 -0.449 0.000 2.902 230 T HA 0.715 5.065 4.350 0.000 0.000 0.283 230 T C -0.242 174.271 174.700 -0.311 0.000 1.009 230 T CA -0.006 61.920 62.100 -0.289 0.000 1.051 230 T CB 1.492 70.240 68.868 -0.200 0.000 0.999 230 T HN 0.897 nan 8.240 nan 0.000 0.474 231 T N 2.526 116.927 114.554 -0.255 0.000 2.861 231 T HA 0.621 4.971 4.350 0.000 0.000 0.287 231 T C -0.408 174.082 174.700 -0.350 0.000 1.003 231 T CA -0.513 61.395 62.100 -0.320 0.000 0.977 231 T CB 0.780 69.453 68.868 -0.324 0.000 0.996 231 T HN 0.394 nan 8.240 nan 0.000 0.448 232 I N 2.375 122.686 120.570 -0.432 0.000 2.530 232 I HA 0.401 4.571 4.170 0.000 0.000 0.297 232 I C -0.619 175.089 176.117 -0.683 0.000 1.011 232 I CA -0.975 60.037 61.300 -0.479 0.000 1.107 232 I CB 1.673 39.367 38.000 -0.510 0.000 1.285 232 I HN 0.648 nan 8.210 nan 0.000 0.436 233 H N 4.772 123.620 119.070 -0.369 0.000 2.541 233 H HA 0.451 5.007 4.556 0.000 0.000 0.316 233 H C -1.288 173.857 175.328 -0.305 0.000 1.043 233 H CA -0.276 55.633 56.048 -0.231 0.000 1.232 233 H CB 0.768 30.463 29.762 -0.113 0.000 1.406 233 H HN 0.297 nan 8.280 nan 0.000 0.469 234 Y N 1.430 121.791 120.300 0.101 0.000 2.496 234 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 234 Y C 0.214 176.134 175.900 0.034 0.000 1.140 234 Y CA -0.846 57.270 58.100 0.028 0.000 1.166 234 Y CB 1.220 39.673 38.460 -0.011 0.000 1.249 234 Y HN 0.613 nan 8.280 nan 0.000 0.479 235 N N 0.948 119.713 118.700 0.108 0.000 2.296 235 N HA 0.252 4.992 4.740 0.000 0.000 0.294 235 N C -1.896 173.551 175.510 -0.105 0.000 1.033 235 N CA -0.825 52.270 53.050 0.074 0.000 0.839 235 N CB 1.492 40.015 38.487 0.061 0.000 1.395 235 N HN 0.487 nan 8.380 nan 0.000 0.479 236 Y N 1.355 121.702 120.300 0.079 0.000 2.331 236 Y HA 0.289 4.840 4.550 0.000 0.000 0.338 236 Y C 1.257 177.123 175.900 -0.057 0.000 0.976 236 Y CA -0.650 57.465 58.100 0.026 0.000 1.137 236 Y CB 1.302 39.776 38.460 0.023 0.000 1.172 236 Y HN 0.364 nan 8.280 nan 0.000 0.478 237 M N 1.891 121.502 119.600 0.018 0.000 2.453 237 M HA 0.186 4.666 4.480 0.000 0.000 0.239 237 M C -0.566 175.570 176.300 -0.273 0.000 1.151 237 M CA 0.227 55.457 55.300 -0.117 0.000 0.989 237 M CB -0.793 31.759 32.600 -0.080 0.000 1.548 237 M HN 0.503 nan 8.290 nan 0.000 0.479 238 C N -0.710 118.482 119.300 -0.180 0.000 3.086 238 C HA 0.557 5.017 4.460 0.000 0.000 0.311 238 C C -0.417 174.518 174.990 -0.092 0.000 1.260 238 C CA -1.027 57.882 59.018 -0.183 0.000 1.426 238 C CB 1.679 29.447 27.740 0.046 0.000 1.826 238 C HN 0.367 nan 8.230 nan 0.000 0.474 239 Y N 1.027 121.370 120.300 0.071 0.000 2.326 239 Y HA 0.152 4.702 4.550 0.000 0.000 0.333 239 Y C 1.772 177.717 175.900 0.076 0.000 1.240 239 Y CA 0.459 58.607 58.100 0.080 0.000 1.365 239 Y CB 0.815 39.338 38.460 0.105 0.000 1.289 239 Y HN 0.741 nan 8.280 nan 0.000 0.548 240 S N 0.171 116.013 115.700 0.237 0.000 2.419 240 S HA -0.168 4.302 4.470 0.000 0.000 0.233 240 S C 1.805 176.486 174.600 0.136 0.000 1.016 240 S CA 1.481 59.764 58.200 0.138 0.000 0.974 240 S CB -0.365 62.883 63.200 0.080 0.000 0.786 240 S HN 0.761 nan 8.310 nan 0.000 0.492 241 S N -0.341 115.452 115.700 0.154 0.000 2.593 241 S HA 0.110 4.580 4.470 0.000 0.000 0.217 241 S C 0.632 175.305 174.600 0.122 0.000 0.966 241 S CA -0.385 57.874 58.200 0.097 0.000 0.914 241 S CB -0.824 62.398 63.200 0.037 0.000 0.776 241 S HN 0.377 nan 8.310 nan 0.000 0.523 242 C N 3.638 123.059 119.300 0.201 0.000 2.517 242 C HA 0.169 4.629 4.460 0.000 0.000 0.403 242 C C 0.990 176.057 174.990 0.129 0.000 1.467 242 C CA -0.257 58.887 59.018 0.210 0.000 1.542 242 C CB -1.649 26.270 27.740 0.297 0.000 2.482 242 C HN 0.608 nan 8.230 nan 0.000 0.610 243 M N 3.521 123.177 119.600 0.093 0.000 2.248 243 M HA 0.269 4.749 4.480 0.000 0.000 0.345 243 M C 1.473 177.811 176.300 0.062 0.000 1.243 243 M CA 1.548 56.881 55.300 0.054 0.000 1.090 243 M CB 0.052 32.670 32.600 0.031 0.000 1.683 243 M HN 1.015 nan 8.290 nan 0.000 0.450 244 G N 1.724 110.548 108.800 0.041 0.000 2.212 244 G HA2 -0.222 3.738 3.960 0.000 0.000 0.266 244 G HA3 -0.222 3.738 3.960 0.000 0.000 0.266 244 G C 0.330 175.267 174.900 0.062 0.000 0.978 244 G CA 0.158 45.283 45.100 0.042 0.000 0.632 244 G HN 1.010 nan 8.290 nan 0.000 0.537 245 G N -1.018 107.834 108.800 0.086 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 1.338 176.316 174.900 0.130 0.000 1.486 245 G CA 0.405 45.579 45.100 0.122 0.000 0.811 245 G HN 0.233 nan 8.290 nan 0.000 0.704 246 M N 0.157 119.864 119.600 0.178 0.000 2.267 246 M HA -0.044 4.436 4.480 0.000 0.000 0.263 246 M C 1.146 177.484 176.300 0.062 0.000 1.063 246 M CA 1.196 56.630 55.300 0.223 0.000 1.090 246 M CB -0.357 32.373 32.600 0.218 0.000 1.392 246 M HN 0.506 nan 8.290 nan 0.000 0.422 247 N N 1.628 120.358 118.700 0.049 0.000 2.699 247 N HA -0.238 4.502 4.740 0.000 0.000 0.256 247 N C -0.445 175.049 175.510 -0.026 0.000 0.993 247 N CA 1.194 54.243 53.050 -0.001 0.000 0.759 247 N CB -0.619 37.840 38.487 -0.048 0.000 0.906 247 N HN 0.531 nan 8.380 nan 0.000 0.541 248 R N -3.184 117.325 120.500 0.015 0.000 3.954 248 R HA -0.255 4.085 4.340 0.000 0.000 0.422 248 R C -0.460 175.840 176.300 -0.001 0.000 1.091 248 R CA 1.490 57.597 56.100 0.012 0.000 1.168 248 R CB -1.458 28.843 30.300 0.002 0.000 1.752 248 R HN 0.510 nan 8.270 nan 0.000 0.547 249 R N 2.201 122.685 120.500 -0.026 0.000 2.265 249 R HA 0.236 4.576 4.340 0.000 0.000 0.314 249 R C -2.021 174.344 176.300 0.108 0.000 1.053 249 R CA -1.625 54.455 56.100 -0.034 0.000 0.931 249 R CB 0.556 30.663 30.300 -0.320 0.000 1.024 249 R HN -0.039 nan 8.270 nan 0.000 0.457 250 P HA 0.063 nan 4.420 nan 0.000 0.271 250 P C -0.440 176.923 177.300 0.106 0.000 1.218 250 P CA 0.066 63.204 63.100 0.063 0.000 0.780 250 P CB 0.694 32.409 31.700 0.024 0.000 0.901 251 I N -0.678 119.885 120.570 -0.011 0.000 2.957 251 I HA 0.612 4.782 4.170 0.000 0.000 0.310 251 I C -0.898 175.134 176.117 -0.142 0.000 1.063 251 I CA -1.622 59.622 61.300 -0.093 0.000 1.033 251 I CB 1.923 39.802 38.000 -0.202 0.000 1.230 251 I HN 0.091 nan 8.210 nan 0.000 0.447 252 L N 1.823 122.943 121.223 -0.171 0.000 2.342 252 L HA 0.569 4.909 4.340 0.000 0.000 0.271 252 L C -0.458 176.225 176.870 -0.311 0.000 1.008 252 L CA -0.600 54.108 54.840 -0.221 0.000 0.818 252 L CB 2.241 44.216 42.059 -0.140 0.000 1.296 252 L HN 0.658 nan 8.230 nan 0.000 0.427 253 T N 3.201 117.424 114.554 -0.552 0.000 2.771 253 T HA 0.578 4.928 4.350 0.000 0.000 0.281 253 T C -0.161 174.261 174.700 -0.463 0.000 0.982 253 T CA -0.239 61.519 62.100 -0.569 0.000 0.978 253 T CB 0.990 69.320 68.868 -0.896 0.000 0.930 253 T HN 0.253 nan 8.240 nan 0.000 0.447 254 I N 4.463 124.898 120.570 -0.224 0.000 2.339 254 I HA 0.381 4.551 4.170 0.000 0.000 0.290 254 I C -0.422 175.691 176.117 -0.008 0.000 0.994 254 I CA -0.828 60.428 61.300 -0.074 0.000 1.191 254 I CB 1.111 39.087 38.000 -0.040 0.000 1.343 254 I HN 0.330 nan 8.210 nan 0.000 0.458 255 I N 5.555 126.197 120.570 0.119 0.000 2.339 255 I HA 0.334 4.504 4.170 0.000 0.000 0.290 255 I C 0.075 176.336 176.117 0.239 0.000 0.994 255 I CA -0.209 61.212 61.300 0.202 0.000 1.191 255 I CB 1.430 39.644 38.000 0.357 0.000 1.343 255 I HN 0.481 nan 8.210 nan 0.000 0.458 256 T N 6.916 121.538 114.554 0.113 0.000 2.829 256 T HA 0.488 4.838 4.350 0.000 0.000 0.280 256 T C -0.385 174.217 174.700 -0.163 0.000 0.999 256 T CA -0.480 61.634 62.100 0.023 0.000 0.983 256 T CB 2.048 70.924 68.868 0.013 0.000 0.968 256 T HN 0.295 nan 8.240 nan 0.000 0.446 257 L N 4.423 125.396 121.223 -0.417 0.000 2.275 257 L HA 0.555 4.895 4.340 0.000 0.000 0.288 257 L C 0.025 176.749 176.870 -0.244 0.000 1.046 257 L CA -0.008 54.490 54.840 -0.569 0.000 0.805 257 L CB 0.353 41.755 42.059 -1.095 0.000 1.193 257 L HN 0.777 nan 8.230 nan 0.000 0.426 258 E N 1.890 121.987 120.200 -0.171 0.000 2.416 258 E HA 0.499 4.849 4.350 0.000 0.000 0.273 258 E C -1.488 175.065 176.600 -0.078 0.000 0.935 258 E CA -1.012 55.336 56.400 -0.086 0.000 0.784 258 E CB 1.430 31.094 29.700 -0.059 0.000 1.301 258 E HN 0.561 nan 8.360 nan 0.000 0.454 259 D N 0.382 120.758 120.400 -0.039 0.000 2.447 259 D HA 0.012 4.652 4.640 0.000 0.000 0.265 259 D C 1.076 177.352 176.300 -0.040 0.000 1.250 259 D CA -0.074 53.904 54.000 -0.037 0.000 1.046 259 D CB 0.483 41.282 40.800 -0.003 0.000 1.095 259 D HN 0.437 nan 8.370 nan 0.000 0.555 260 S N -1.339 114.340 115.700 -0.035 0.000 2.469 260 S HA -0.124 4.346 4.470 0.000 0.000 0.238 260 S C 1.562 176.147 174.600 -0.025 0.000 0.998 260 S CA 0.739 58.919 58.200 -0.033 0.000 0.957 260 S CB -0.547 62.635 63.200 -0.030 0.000 0.764 260 S HN 0.367 nan 8.310 nan 0.000 0.514 261 S N 0.341 116.030 115.700 -0.019 0.000 2.524 261 S HA 0.447 4.917 4.470 0.000 0.000 0.216 261 S C 1.460 176.050 174.600 -0.017 0.000 0.987 261 S CA 0.408 58.599 58.200 -0.015 0.000 0.909 261 S CB 0.128 63.323 63.200 -0.009 0.000 0.781 261 S HN 1.041 nan 8.310 nan 0.000 0.521 262 G N 1.993 110.781 108.800 -0.021 0.000 2.159 262 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 262 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 262 G C -0.258 174.632 174.900 -0.017 0.000 0.986 262 G CA -0.552 44.535 45.100 -0.022 0.000 0.651 262 G HN 0.404 nan 8.290 nan 0.000 0.523 263 N N 0.225 118.919 118.700 -0.009 0.000 2.508 263 N HA 0.377 5.117 4.740 0.000 0.000 0.264 263 N C 0.373 175.889 175.510 0.010 0.000 1.216 263 N CA -0.352 52.699 53.050 0.001 0.000 0.943 263 N CB 1.499 39.992 38.487 0.010 0.000 1.113 263 N HN 0.357 nan 8.380 nan 0.000 0.447 264 L N 2.196 123.430 121.223 0.018 0.000 2.455 264 L HA 0.057 4.397 4.340 0.000 0.000 0.272 264 L C 0.665 177.606 176.870 0.118 0.000 1.174 264 L CA 0.605 55.473 54.840 0.048 0.000 0.869 264 L CB 0.160 42.237 42.059 0.029 0.000 1.130 264 L HN 0.562 nan 8.230 nan 0.000 0.474 265 L N 4.291 125.587 121.223 0.122 0.000 2.653 265 L HA 0.522 4.862 4.340 0.000 0.000 0.230 265 L C 0.824 177.813 176.870 0.197 0.000 1.055 265 L CA 0.278 55.225 54.840 0.178 0.000 0.880 265 L CB 0.284 42.412 42.059 0.115 0.000 1.195 265 L HN 0.790 nan 8.230 nan 0.000 0.492 266 G N 0.015 108.897 108.800 0.138 0.000 2.601 266 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 266 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 266 G C -1.948 173.122 174.900 0.285 0.000 1.456 266 G CA -0.462 44.764 45.100 0.210 0.000 0.804 266 G HN -0.111 nan 8.290 nan 0.000 0.499 267 R N 0.313 121.099 120.500 0.476 0.000 2.643 267 R HA 0.595 4.935 4.340 0.000 0.000 0.269 267 R C -2.305 174.231 176.300 0.394 0.000 1.037 267 R CA -0.615 55.728 56.100 0.406 0.000 0.894 267 R CB 2.587 33.057 30.300 0.283 0.000 1.238 267 R HN 0.605 nan 8.270 nan 0.000 0.459 268 D N 0.248 120.856 120.400 0.346 0.000 2.615 268 D HA 0.510 5.150 4.640 0.000 0.000 0.267 268 D C -1.735 174.709 176.300 0.240 0.000 1.236 268 D CA 0.042 54.187 54.000 0.242 0.000 0.839 268 D CB 2.418 43.300 40.800 0.136 0.000 1.380 268 D HN 0.593 nan 8.370 nan 0.000 0.433 269 S N -0.372 115.480 115.700 0.253 0.000 2.588 269 S HA 0.852 5.322 4.470 0.000 0.000 0.269 269 S C -1.407 173.407 174.600 0.355 0.000 1.157 269 S CA -0.936 57.385 58.200 0.201 0.000 0.824 269 S CB 1.419 64.659 63.200 0.067 0.000 1.126 269 S HN 0.591 nan 8.310 nan 0.000 0.464 270 F N -1.334 118.683 119.950 0.112 0.000 2.678 270 F HA 0.768 5.295 4.527 0.000 0.000 0.308 270 F C -0.712 175.094 175.800 0.010 0.000 1.118 270 F CA -0.992 57.064 58.000 0.094 0.000 0.959 270 F CB 0.972 40.064 39.000 0.152 0.000 1.305 270 F HN 0.845 nan 8.300 nan 0.000 0.443 271 E N 1.301 121.552 120.200 0.086 0.000 2.373 271 E HA 0.646 4.996 4.350 0.000 0.000 0.263 271 E C -1.547 174.997 176.600 -0.094 0.000 1.073 271 E CA -0.652 55.703 56.400 -0.075 0.000 0.894 271 E CB 1.535 31.182 29.700 -0.089 0.000 1.008 271 E HN 0.617 nan 8.360 nan 0.000 0.420 272 V N 3.739 123.521 119.914 -0.220 0.000 2.760 272 V HA 0.433 4.553 4.120 0.000 0.000 0.309 272 V C -0.597 175.290 176.094 -0.344 0.000 1.077 272 V CA -0.789 61.327 62.300 -0.306 0.000 0.910 272 V CB 1.876 33.428 31.823 -0.451 0.000 1.008 272 V HN 0.683 nan 8.190 nan 0.000 0.424 273 R N 3.078 123.327 120.500 -0.419 0.000 2.476 273 R HA 0.728 5.068 4.340 0.000 0.000 0.305 273 R C -1.872 174.344 176.300 -0.139 0.000 0.965 273 R CA -0.395 55.541 56.100 -0.272 0.000 0.867 273 R CB 1.955 32.056 30.300 -0.331 0.000 1.176 273 R HN 0.540 nan 8.270 nan 0.000 0.447 274 V N 5.465 125.356 119.914 -0.038 0.000 2.364 274 V HA 0.399 4.519 4.120 0.000 0.000 0.272 274 V C 0.172 176.418 176.094 0.253 0.000 1.036 274 V CA -0.437 61.903 62.300 0.066 0.000 0.880 274 V CB 0.514 32.362 31.823 0.042 0.000 0.991 274 V HN 0.982 nan 8.190 nan 0.000 0.460 275 C N 2.555 122.033 119.300 0.296 0.000 3.291 275 C HA 0.877 5.337 4.460 0.000 0.000 0.316 275 C C 1.428 176.603 174.990 0.307 0.000 1.391 275 C CA -0.197 59.001 59.018 0.301 0.000 1.394 275 C CB 1.332 29.187 27.740 0.191 0.000 1.744 275 C HN 0.852 nan 8.230 nan 0.000 0.461 276 A N -0.547 122.367 122.820 0.157 0.000 1.930 276 A HA 0.117 4.437 4.320 0.000 0.000 0.217 276 A C 1.146 178.800 177.584 0.117 0.000 1.175 276 A CA 1.839 53.960 52.037 0.140 0.000 0.627 276 A CB -0.537 18.465 19.000 0.003 0.000 0.815 276 A HN 1.421 nan 8.150 nan 0.000 0.443 277 C N 0.065 119.418 119.300 0.088 0.000 2.816 277 C HA 0.568 5.028 4.460 0.000 0.000 0.255 277 C C -1.777 173.250 174.990 0.061 0.000 1.141 277 C CA -1.667 57.389 59.018 0.063 0.000 1.554 277 C CB 0.116 27.874 27.740 0.029 0.000 1.778 277 C HN 0.313 nan 8.230 nan 0.000 0.429 278 P HA -0.068 nan 4.420 nan 0.000 0.216 278 P C 1.635 178.888 177.300 -0.078 0.000 1.153 278 P CA 1.994 65.156 63.100 0.103 0.000 0.858 278 P CB 0.153 31.951 31.700 0.163 0.000 0.789 279 G N -0.164 108.605 108.800 -0.052 0.000 2.421 279 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 279 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 279 G C 1.754 176.566 174.900 -0.147 0.000 1.171 279 G CA 0.731 45.771 45.100 -0.100 0.000 0.775 279 G HN 0.217 nan 8.290 nan 0.000 0.543 280 R N 0.256 120.698 120.500 -0.096 0.000 2.075 280 R HA -0.073 4.267 4.340 0.000 0.000 0.232 280 R C 1.991 178.208 176.300 -0.138 0.000 1.126 280 R CA 1.692 57.736 56.100 -0.092 0.000 0.963 280 R CB -0.273 30.000 30.300 -0.045 0.000 0.858 280 R HN 0.187 nan 8.270 nan 0.000 0.435 281 D N -0.085 120.227 120.400 -0.147 0.000 2.144 281 D HA -0.154 4.486 4.640 0.000 0.000 0.200 281 D C 1.888 177.892 176.300 -0.493 0.000 0.978 281 D CA 0.923 54.829 54.000 -0.156 0.000 0.833 281 D CB -0.188 40.651 40.800 0.065 0.000 0.961 281 D HN 0.262 nan 8.370 nan 0.000 0.470 282 R N 0.804 120.745 120.500 -0.932 0.000 2.066 282 R HA -0.040 4.300 4.340 0.000 0.000 0.232 282 R C 2.158 178.161 176.300 -0.494 0.000 1.131 282 R CA 0.952 56.317 56.100 -1.225 0.000 0.955 282 R CB 0.112 29.782 30.300 -1.050 0.000 0.851 282 R HN 0.069 nan 8.270 nan 0.000 0.432 283 R N -0.473 119.838 120.500 -0.315 0.000 2.091 283 R HA -0.102 4.238 4.340 0.000 0.000 0.238 283 R C 2.261 178.483 176.300 -0.130 0.000 1.136 283 R CA 2.078 58.073 56.100 -0.175 0.000 0.959 283 R CB -0.518 29.709 30.300 -0.122 0.000 0.856 283 R HN 0.302 nan 8.270 nan 0.000 0.437 284 T N 0.945 115.425 114.554 -0.124 0.000 2.708 284 T HA -0.128 4.222 4.350 0.000 0.000 0.266 284 T C 1.609 176.282 174.700 -0.046 0.000 1.037 284 T CA 1.311 63.370 62.100 -0.068 0.000 1.146 284 T CB -0.105 68.736 68.868 -0.045 0.000 0.865 284 T HN 0.380 nan 8.240 nan 0.000 0.435 285 E N 0.756 120.928 120.200 -0.047 0.000 2.150 285 E HA -0.110 4.240 4.350 0.000 0.000 0.193 285 E C 2.322 178.920 176.600 -0.004 0.000 0.985 285 E CA 0.817 57.228 56.400 0.017 0.000 0.814 285 E CB -0.041 29.740 29.700 0.136 0.000 0.752 285 E HN 0.593 nan 8.360 nan 0.000 0.466 286 E N 0.553 120.722 120.200 -0.051 0.000 2.107 286 E HA -0.182 4.168 4.350 0.000 0.000 0.191 286 E C 1.983 178.562 176.600 -0.034 0.000 0.982 286 E CA 0.731 57.104 56.400 -0.045 0.000 0.809 286 E CB 0.083 29.738 29.700 -0.076 0.000 0.756 286 E HN 0.085 nan 8.360 nan 0.000 0.459 287 E N 1.724 121.900 120.200 -0.040 0.000 2.077 287 E HA -0.174 4.176 4.350 0.000 0.000 0.193 287 E C 1.362 177.952 176.600 -0.017 0.000 0.989 287 E CA 1.621 58.003 56.400 -0.029 0.000 0.800 287 E CB -0.225 29.455 29.700 -0.032 0.000 0.746 287 E HN 0.244 nan 8.360 nan 0.000 0.452 288 N N -0.476 118.217 118.700 -0.012 0.000 2.244 288 N HA -0.120 4.620 4.740 0.000 0.000 0.183 288 N C 1.607 177.116 175.510 -0.001 0.000 1.016 288 N CA 0.713 53.761 53.050 -0.003 0.000 0.866 288 N CB -0.126 38.364 38.487 0.004 0.000 0.980 288 N HN 0.125 nan 8.380 nan 0.000 0.430 289 L N 1.966 123.189 121.223 -0.001 0.000 2.046 289 L HA -0.123 4.217 4.340 0.000 0.000 0.208 289 L C 2.078 178.947 176.870 -0.002 0.000 1.077 289 L CA 1.558 56.398 54.840 0.001 0.000 0.747 289 L CB -0.329 41.729 42.059 -0.001 0.000 0.896 289 L HN 0.046 nan 8.230 nan 0.000 0.432 290 R N -0.351 120.145 120.500 -0.006 0.000 2.062 290 R HA -0.042 4.298 4.340 0.000 0.000 0.231 290 R C 0.828 177.125 176.300 -0.005 0.000 1.136 290 R CA 0.687 56.783 56.100 -0.006 0.000 0.948 290 R CB -0.312 29.982 30.300 -0.010 0.000 0.845 290 R HN 0.253 nan 8.270 nan 0.000 0.430 291 K N 0.000 120.397 120.400 -0.005 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 291 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543