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 3d07_1_B DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNXSPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.612 174.600 0.020 0.000 1.055 95 S CA 0.000 58.226 58.200 0.044 0.000 1.107 95 S CB 0.000 63.220 63.200 0.034 0.000 0.593 96 S N 2.629 118.339 115.700 0.016 0.000 2.548 96 S HA 0.658 5.128 4.470 0.000 0.000 0.278 96 S C -1.979 172.622 174.600 0.002 0.000 1.150 96 S CA -0.411 57.788 58.200 -0.002 0.000 0.907 96 S CB 1.393 64.578 63.200 -0.026 0.000 1.108 96 S HN 1.051 nan 8.310 nan 0.000 0.459 97 V N 5.911 125.825 119.914 -0.000 0.000 2.443 97 V HA 0.582 4.702 4.120 0.000 0.000 0.293 97 V C -1.944 174.147 176.094 -0.006 0.000 1.021 97 V CA -1.454 60.846 62.300 0.001 0.000 0.848 97 V CB 1.547 33.376 31.823 0.010 0.000 0.998 97 V HN 0.895 nan 8.190 nan 0.000 0.424 98 P HA 0.115 nan 4.420 nan 0.000 0.268 98 P C 0.070 177.370 177.300 -0.001 0.000 1.205 98 P CA 0.095 63.190 63.100 -0.008 0.000 0.771 98 P CB 0.840 32.533 31.700 -0.011 0.000 0.858 99 S N 1.114 116.815 115.700 0.002 0.000 2.558 99 S HA -0.054 4.416 4.470 0.000 0.000 0.293 99 S C 1.107 175.720 174.600 0.021 0.000 1.292 99 S CA -0.098 58.107 58.200 0.008 0.000 1.063 99 S CB -0.047 63.155 63.200 0.003 0.000 0.831 99 S HN 0.572 nan 8.310 nan 0.000 0.499 100 Q N 2.386 122.199 119.800 0.022 0.000 2.198 100 Q HA 0.302 4.642 4.340 0.000 0.000 0.209 100 Q C -0.039 175.992 176.000 0.052 0.000 0.848 100 Q CA -0.487 55.336 55.803 0.034 0.000 0.974 100 Q CB -0.017 28.733 28.738 0.019 0.000 1.115 100 Q HN 0.500 nan 8.270 nan 0.000 0.494 101 K N 2.012 122.442 120.400 0.051 0.000 2.416 101 K HA 0.083 4.403 4.320 0.000 0.000 0.283 101 K C -0.698 175.969 176.600 0.112 0.000 1.037 101 K CA 0.206 56.531 56.287 0.062 0.000 0.995 101 K CB 0.728 33.248 32.500 0.033 0.000 0.938 101 K HN -0.012 nan 8.250 nan 0.000 0.475 102 T N 4.861 119.484 114.554 0.115 0.000 2.870 102 T HA 0.058 4.408 4.350 0.000 0.000 0.300 102 T C -1.128 173.702 174.700 0.216 0.000 0.989 102 T CA 0.304 62.489 62.100 0.142 0.000 1.139 102 T CB 0.045 68.971 68.868 0.096 0.000 0.920 102 T HN 0.479 nan 8.240 nan 0.000 0.537 103 Y N 2.581 122.929 120.300 0.080 0.000 2.317 103 Y HA 0.254 4.804 4.550 -0.001 0.000 0.329 103 Y C 0.831 176.810 175.900 0.133 0.000 1.101 103 Y CA -1.142 57.013 58.100 0.091 0.000 1.228 103 Y CB 0.642 39.160 38.460 0.096 0.000 1.123 103 Y HN 0.669 nan 8.280 nan 0.000 0.457 104 Q N 3.990 123.763 119.800 -0.045 0.000 2.170 104 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 104 Q C 1.342 177.166 176.000 -0.295 0.000 0.976 104 Q CA 1.091 56.839 55.803 -0.093 0.000 0.858 104 Q CB 0.056 28.773 28.738 -0.036 0.000 0.907 104 Q HN 1.033 nan 8.270 nan 0.000 0.433 105 G N 0.368 108.715 108.800 -0.756 0.000 2.641 105 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 105 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 105 G C 0.564 175.262 174.900 -0.337 0.000 1.315 105 G CA 0.045 44.611 45.100 -0.890 0.000 0.907 105 G HN 0.287 nan 8.290 nan 0.000 0.572 106 S N -0.800 114.710 115.700 -0.316 0.000 2.383 106 S HA -0.030 4.440 4.470 0.000 0.000 0.227 106 S C 1.726 176.061 174.600 -0.442 0.000 1.026 106 S CA 2.237 60.188 58.200 -0.416 0.000 0.981 106 S CB -0.214 62.612 63.200 -0.624 0.000 0.818 106 S HN 0.519 nan 8.310 nan 0.000 0.472 107 Y N 1.284 121.533 120.300 -0.085 0.000 2.462 107 Y HA 0.369 4.919 4.550 0.000 0.000 0.293 107 Y C 1.581 177.481 175.900 0.001 0.000 1.195 107 Y CA -0.326 57.740 58.100 -0.055 0.000 1.276 107 Y CB -0.648 37.748 38.460 -0.108 0.000 1.082 107 Y HN 0.266 nan 8.280 nan 0.000 0.514 108 G N 1.273 110.116 108.800 0.071 0.000 2.350 108 G HA2 -0.357 3.603 3.960 0.000 0.000 0.298 108 G HA3 -0.357 3.603 3.960 0.000 0.000 0.298 108 G C -0.209 174.791 174.900 0.167 0.000 1.037 108 G CA -0.138 45.010 45.100 0.080 0.000 1.074 108 G HN 0.358 nan 8.290 nan 0.000 0.511 109 F N 1.452 121.409 119.950 0.012 0.000 2.467 109 F HA 0.684 5.211 4.527 0.001 0.000 0.362 109 F C 0.725 176.557 175.800 0.054 0.000 1.090 109 F CA -0.896 57.129 58.000 0.041 0.000 1.202 109 F CB 0.537 39.545 39.000 0.012 0.000 1.113 109 F HN 0.341 nan 8.300 nan 0.000 0.541 110 R N 5.896 126.153 120.500 -0.405 0.000 2.740 110 R HA 0.574 4.914 4.340 0.000 0.000 0.273 110 R C -1.506 174.534 176.300 -0.434 0.000 0.998 110 R CA -1.151 54.694 56.100 -0.424 0.000 0.900 110 R CB 2.065 32.262 30.300 -0.172 0.000 1.223 110 R HN 0.605 nan 8.270 nan 0.000 0.466 111 L N 0.591 121.579 121.223 -0.390 0.000 2.343 111 L HA 0.761 5.101 4.340 0.000 0.000 0.275 111 L C 0.549 177.160 176.870 -0.431 0.000 1.056 111 L CA -0.630 53.990 54.840 -0.368 0.000 0.804 111 L CB 1.794 43.612 42.059 -0.402 0.000 1.203 111 L HN 0.807 nan 8.230 nan 0.000 0.440 112 G N 0.911 109.380 108.800 -0.551 0.000 2.672 112 G HA2 0.779 4.739 3.960 0.000 0.000 0.292 112 G HA3 0.779 4.739 3.960 0.000 0.000 0.292 112 G C -1.730 172.648 174.900 -0.870 0.000 1.375 112 G CA -0.347 44.467 45.100 -0.476 0.000 0.890 112 G HN 0.301 nan 8.290 nan 0.000 0.476 113 F N -0.815 118.980 119.950 -0.258 0.000 2.631 113 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 113 F C 0.338 175.955 175.800 -0.304 0.000 1.097 113 F CA -0.943 56.873 58.000 -0.306 0.000 0.952 113 F CB 1.753 40.411 39.000 -0.570 0.000 1.307 113 F HN 0.254 nan 8.300 nan 0.000 0.450 114 L N 1.433 122.641 121.223 -0.025 0.000 2.482 114 L HA 0.104 4.444 4.340 0.000 0.000 0.273 114 L C -0.384 176.371 176.870 -0.193 0.000 1.228 114 L CA -0.008 54.754 54.840 -0.130 0.000 0.827 114 L CB 0.138 42.201 42.059 0.008 0.000 1.099 114 L HN 0.622 nan 8.230 nan 0.000 0.494 115 H N 0.137 119.290 119.070 0.138 0.000 2.741 115 H HA 0.184 4.740 4.556 -0.000 0.000 0.261 115 H C 0.369 175.752 175.328 0.091 0.000 1.365 115 H CA -0.310 55.810 56.048 0.120 0.000 1.266 115 H CB 0.663 30.482 29.762 0.096 0.000 1.485 115 H HN 0.485 nan 8.280 nan 0.000 0.529 116 S N 1.738 117.529 115.700 0.152 0.000 2.524 116 S HA 0.207 4.677 4.470 0.000 0.000 0.216 116 S C 1.378 176.026 174.600 0.081 0.000 0.987 116 S CA 0.339 58.600 58.200 0.103 0.000 0.909 116 S CB 0.300 63.554 63.200 0.090 0.000 0.781 116 S HN 1.049 nan 8.310 nan 0.000 0.521 117 G N 1.640 110.489 108.800 0.082 0.000 2.750 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 117 G C 0.215 175.123 174.900 0.014 0.000 1.367 117 G CA 0.041 45.167 45.100 0.043 0.000 0.871 117 G HN 0.655 nan 8.290 nan 0.000 0.560 118 T N -2.064 112.483 114.554 -0.011 0.000 3.266 118 T HA 0.729 5.079 4.350 0.000 0.000 0.278 118 T C 0.898 175.582 174.700 -0.027 0.000 1.010 118 T CA 1.240 63.317 62.100 -0.038 0.000 0.909 118 T CB 0.402 69.224 68.868 -0.076 0.000 1.122 118 T HN 2.126 nan 8.240 nan 0.000 0.536 119 A N 1.543 124.360 122.820 -0.007 0.000 2.448 119 A HA 0.458 4.778 4.320 0.000 0.000 0.239 119 A C 1.598 179.180 177.584 -0.003 0.000 1.080 119 A CA -0.351 51.684 52.037 -0.004 0.000 0.779 119 A CB 0.314 19.317 19.000 0.005 0.000 1.026 119 A HN 0.341 nan 8.150 nan 0.000 0.499 120 K N 0.726 121.124 120.400 -0.003 0.000 2.152 120 K HA -0.137 4.183 4.320 0.000 0.000 0.206 120 K C 2.099 178.705 176.600 0.009 0.000 1.048 120 K CA 2.011 58.298 56.287 0.000 0.000 0.933 120 K CB -0.212 32.289 32.500 0.001 0.000 0.721 120 K HN 0.843 nan 8.250 nan 0.000 0.447 121 S N -0.849 114.859 115.700 0.012 0.000 2.507 121 S HA -0.012 4.458 4.470 0.000 0.000 0.235 121 S C 0.653 175.267 174.600 0.023 0.000 0.988 121 S CA -0.003 58.208 58.200 0.017 0.000 0.944 121 S CB -0.233 62.977 63.200 0.016 0.000 0.762 121 S HN -0.044 nan 8.310 nan 0.000 0.526 122 V N 3.357 123.284 119.914 0.023 0.000 2.555 122 V HA 0.214 4.334 4.120 0.000 0.000 0.286 122 V C 1.599 177.718 176.094 0.042 0.000 1.044 122 V CA 0.575 62.894 62.300 0.033 0.000 1.026 122 V CB 1.045 32.887 31.823 0.032 0.000 0.981 122 V HN 0.688 nan 8.190 nan 0.000 0.480 123 T N -0.335 114.248 114.554 0.049 0.000 3.069 123 T HA 0.152 4.502 4.350 0.000 0.000 0.252 123 T C 0.253 175.003 174.700 0.083 0.000 1.053 123 T CA -0.072 62.064 62.100 0.060 0.000 0.964 123 T CB -0.016 68.882 68.868 0.051 0.000 1.005 123 T HN 0.593 nan 8.240 nan 0.000 0.532 124 C N 1.569 120.923 119.300 0.088 0.000 2.817 124 C HA 0.696 5.156 4.460 0.000 0.000 0.385 124 C C -0.866 174.199 174.990 0.124 0.000 1.050 124 C CA -0.243 58.846 59.018 0.118 0.000 1.245 124 C CB 0.494 28.306 27.740 0.120 0.000 1.706 124 C HN 0.464 nan 8.230 nan 0.000 0.488 125 T N 4.660 119.306 114.554 0.154 0.000 2.921 125 T HA 0.579 4.929 4.350 0.000 0.000 0.297 125 T C -1.565 173.261 174.700 0.210 0.000 1.013 125 T CA -0.191 61.999 62.100 0.149 0.000 0.990 125 T CB 1.078 69.993 68.868 0.079 0.000 1.023 125 T HN 0.742 nan 8.240 nan 0.000 0.447 126 Y N 3.663 123.972 120.300 0.014 0.000 2.342 126 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 126 Y C 0.020 175.903 175.900 -0.028 0.000 1.067 126 Y CA -0.660 57.372 58.100 -0.113 0.000 1.128 126 Y CB 1.575 39.783 38.460 -0.420 0.000 1.200 126 Y HN 0.539 nan 8.280 nan 0.000 0.464 127 S N 8.163 123.461 115.700 -0.670 0.000 2.423 127 S HA 0.363 4.833 4.470 0.000 0.000 0.317 127 S C -2.025 172.045 174.600 -0.883 0.000 1.065 127 S CA -1.739 56.154 58.200 -0.511 0.000 1.111 127 S CB 0.868 64.006 63.200 -0.102 0.000 0.968 127 S HN 0.663 nan 8.310 nan 0.000 0.474 128 P HA -0.077 nan 4.420 nan 0.000 0.215 128 P C 1.409 178.629 177.300 -0.133 0.000 1.153 128 P CA 1.432 64.405 63.100 -0.211 0.000 0.853 128 P CB 0.050 31.775 31.700 0.043 0.000 0.788 129 A N -0.777 121.977 122.820 -0.109 0.000 1.933 129 A HA -0.139 4.181 4.320 0.000 0.000 0.218 129 A C 2.098 179.650 177.584 -0.055 0.000 1.175 129 A CA 1.528 53.530 52.037 -0.058 0.000 0.628 129 A CB -1.565 17.407 19.000 -0.046 0.000 0.814 129 A HN 0.166 nan 8.150 nan 0.000 0.444 130 L N -0.973 120.199 121.223 -0.086 0.000 2.529 130 L HA 0.104 4.444 4.340 0.000 0.000 0.223 130 L C 0.916 177.736 176.870 -0.082 0.000 1.113 130 L CA 0.312 55.120 54.840 -0.053 0.000 0.861 130 L CB -0.397 41.667 42.059 0.008 0.000 1.012 130 L HN 0.645 nan 8.230 nan 0.000 0.461 131 N N 1.789 120.389 118.700 -0.166 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.168 175.302 175.510 -0.066 0.000 1.008 131 N CA 0.444 53.446 53.050 -0.080 0.000 0.742 131 N CB -0.332 38.220 38.487 0.109 0.000 0.906 131 N HN 0.356 nan 8.380 nan 0.000 0.541 132 K N 1.409 121.623 120.400 -0.309 0.000 2.482 132 K HA 0.343 4.663 4.320 0.000 0.000 0.251 132 K C -0.618 175.809 176.600 -0.288 0.000 0.936 132 K CA -0.693 55.450 56.287 -0.239 0.000 0.791 132 K CB 1.423 33.739 32.500 -0.307 0.000 1.213 132 K HN 0.281 nan 8.250 nan 0.000 0.428 133 M N 4.581 124.093 119.600 -0.147 0.000 2.188 133 M HA 0.394 4.874 4.480 0.000 0.000 0.357 133 M C -1.646 174.477 176.300 -0.295 0.000 1.204 133 M CA -0.332 54.925 55.300 -0.071 0.000 1.095 133 M CB 0.435 33.087 32.600 0.087 0.000 1.604 133 M HN 0.490 nan 8.290 nan 0.000 0.464 134 F N 5.149 125.081 119.950 -0.031 0.000 2.449 134 F HA 0.586 5.112 4.527 -0.001 0.000 0.342 134 F C -0.066 175.731 175.800 -0.005 0.000 1.127 134 F CA -0.619 57.361 58.000 -0.033 0.000 0.975 134 F CB 1.390 40.369 39.000 -0.035 0.000 1.146 134 F HN 0.786 nan 8.300 nan 0.000 0.444 135 C N 1.069 120.440 119.300 0.118 0.000 3.173 135 C HA 0.669 5.129 4.460 0.000 0.000 0.310 135 C C -0.972 174.076 174.990 0.097 0.000 1.306 135 C CA -1.042 58.040 59.018 0.107 0.000 1.426 135 C CB 1.412 29.216 27.740 0.107 0.000 1.800 135 C HN 0.829 nan 8.230 nan 0.000 0.470 136 Q N 1.016 120.879 119.800 0.106 0.000 2.259 136 Q HA 0.466 4.806 4.340 0.000 0.000 0.246 136 Q C -0.309 175.757 176.000 0.110 0.000 0.920 136 Q CA -0.456 55.404 55.803 0.096 0.000 0.895 136 Q CB 1.745 30.533 28.738 0.083 0.000 1.220 136 Q HN 0.777 nan 8.270 nan 0.000 0.439 137 L N 1.765 123.045 121.223 0.097 0.000 2.499 137 L HA 0.063 4.403 4.340 0.000 0.000 0.273 137 L C 0.514 177.435 176.870 0.085 0.000 1.195 137 L CA 1.053 55.946 54.840 0.088 0.000 0.882 137 L CB 0.171 42.263 42.059 0.056 0.000 1.133 137 L HN 0.994 nan 8.230 nan 0.000 0.483 138 A N 2.467 125.341 122.820 0.091 0.000 3.153 138 A HA -0.192 4.128 4.320 0.000 0.000 0.265 138 A C 0.531 178.165 177.584 0.082 0.000 1.212 138 A CA 1.264 53.346 52.037 0.074 0.000 1.018 138 A CB -1.871 17.160 19.000 0.051 0.000 1.130 138 A HN 0.642 nan 8.150 nan 0.000 0.873 139 K N 0.681 121.140 120.400 0.100 0.000 2.087 139 K HA 0.459 4.779 4.320 0.000 0.000 0.255 139 K C 0.270 176.925 176.600 0.090 0.000 0.988 139 K CA -0.130 56.205 56.287 0.080 0.000 0.915 139 K CB 0.474 33.019 32.500 0.075 0.000 1.043 139 K HN 0.308 nan 8.250 nan 0.000 0.457 140 T N 1.651 116.222 114.554 0.029 0.000 2.822 140 T HA -0.018 4.332 4.350 0.000 0.000 0.288 140 T C 0.023 174.741 174.700 0.030 0.000 0.991 140 T CA 0.243 62.321 62.100 -0.037 0.000 1.176 140 T CB -0.504 68.233 68.868 -0.219 0.000 0.951 140 T HN 0.423 nan 8.240 nan 0.000 0.526 141 C N 8.199 127.582 119.300 0.139 0.000 2.242 141 C HA 0.340 4.800 4.460 0.000 0.000 0.317 141 C C -2.150 172.985 174.990 0.242 0.000 1.087 141 C CA -2.076 57.086 59.018 0.241 0.000 1.535 141 C CB -0.325 27.685 27.740 0.450 0.000 1.893 141 C HN 0.610 nan 8.230 nan 0.000 0.426 142 P HA 0.153 nan 4.420 nan 0.000 0.262 142 P C -0.478 176.913 177.300 0.152 0.000 1.199 142 P CA 0.519 63.724 63.100 0.175 0.000 0.763 142 P CB 0.479 32.239 31.700 0.099 0.000 0.790 143 V N 5.322 125.303 119.914 0.113 0.000 2.444 143 V HA 0.274 4.394 4.120 0.000 0.000 0.294 143 V C 0.065 176.090 176.094 -0.115 0.000 1.022 143 V CA -0.537 61.724 62.300 -0.065 0.000 0.850 143 V CB 1.635 33.584 31.823 0.211 0.000 0.992 143 V HN 0.415 nan 8.190 nan 0.000 0.426 144 Q N 4.113 123.758 119.800 -0.258 0.000 2.290 144 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 144 Q C -1.329 174.679 176.000 0.014 0.000 0.941 144 Q CA -0.846 54.893 55.803 -0.107 0.000 0.912 144 Q CB 1.931 30.684 28.738 0.026 0.000 1.244 144 Q HN 0.440 nan 8.270 nan 0.000 0.441 145 L N 2.862 124.132 121.223 0.078 0.000 2.265 145 L HA 0.378 4.718 4.340 0.000 0.000 0.288 145 L C -0.975 176.012 176.870 0.194 0.000 1.058 145 L CA -0.278 54.738 54.840 0.293 0.000 0.809 145 L CB -0.154 42.140 42.059 0.391 0.000 1.179 145 L HN 0.584 nan 8.230 nan 0.000 0.429 146 W N 3.733 125.093 121.300 0.100 0.000 2.600 146 W HA 0.708 5.369 4.660 0.001 0.000 0.325 146 W C -0.428 176.175 176.519 0.141 0.000 1.034 146 W CA -0.629 56.760 57.345 0.074 0.000 1.226 146 W CB 1.935 31.389 29.460 -0.010 0.000 1.379 146 W HN 0.208 nan 8.180 nan 0.000 0.466 147 V N 3.892 124.009 119.914 0.340 0.000 2.823 147 V HA 0.329 4.449 4.120 0.000 0.000 0.312 147 V C 0.006 176.224 176.094 0.207 0.000 1.072 147 V CA -0.402 62.062 62.300 0.273 0.000 0.937 147 V CB 2.375 34.323 31.823 0.209 0.000 1.013 147 V HN 0.569 nan 8.190 nan 0.000 0.430 148 D N 1.786 122.290 120.400 0.173 0.000 2.213 148 D HA 0.131 4.771 4.640 0.000 0.000 0.205 148 D C 0.213 176.582 176.300 0.114 0.000 0.961 148 D CA 0.942 55.019 54.000 0.128 0.000 0.853 148 D CB 0.497 41.350 40.800 0.089 0.000 0.967 148 D HN 0.541 nan 8.370 nan 0.000 0.496 149 S N -0.738 115.049 115.700 0.145 0.000 2.547 149 S HA 0.329 4.799 4.470 0.000 0.000 0.281 149 S C -0.252 174.443 174.600 0.158 0.000 1.118 149 S CA -1.011 57.281 58.200 0.155 0.000 0.947 149 S CB 2.239 65.537 63.200 0.163 0.000 1.053 149 S HN 0.113 nan 8.310 nan 0.000 0.482 150 T N 1.576 116.175 114.554 0.074 0.000 2.814 150 T HA 0.418 4.768 4.350 0.000 0.000 0.297 150 T C -2.285 172.276 174.700 -0.232 0.000 0.956 150 T CA -1.325 60.748 62.100 -0.045 0.000 1.123 150 T CB -0.069 68.824 68.868 0.042 0.000 0.902 150 T HN 0.311 nan 8.240 nan 0.000 0.528 151 P HA 0.344 nan 4.420 nan 0.000 0.274 151 P C -2.657 174.346 177.300 -0.496 0.000 1.256 151 P CA -1.773 60.706 63.100 -1.034 0.000 0.795 151 P CB -0.428 30.445 31.700 -1.379 0.000 1.038 152 P HA 0.291 nan 4.420 nan 0.000 0.275 152 P C -2.510 174.722 177.300 -0.114 0.000 1.228 152 P CA -1.822 61.187 63.100 -0.153 0.000 0.786 152 P CB -1.152 30.492 31.700 -0.093 0.000 0.927 153 P HA -0.012 nan 4.420 nan 0.000 0.266 153 P C 1.154 178.434 177.300 -0.032 0.000 1.180 153 P CA 1.590 64.683 63.100 -0.013 0.000 0.765 153 P CB -0.168 31.525 31.700 -0.012 0.000 0.806 154 G N 0.860 109.646 108.800 -0.024 0.000 2.234 154 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 154 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 154 G C 0.389 175.261 174.900 -0.046 0.000 0.997 154 G CA 0.165 45.245 45.100 -0.033 0.000 0.623 154 G HN 0.650 nan 8.290 nan 0.000 0.514 155 T N 1.616 116.130 114.554 -0.068 0.000 2.930 155 T HA 0.521 4.871 4.350 0.000 0.000 0.306 155 T C 0.542 175.221 174.700 -0.036 0.000 1.045 155 T CA 0.427 62.460 62.100 -0.113 0.000 1.134 155 T CB 0.949 69.645 68.868 -0.285 0.000 0.961 155 T HN 0.475 nan 8.240 nan 0.000 0.545 156 R N 1.205 121.670 120.500 -0.058 0.000 2.750 156 R HA 0.627 4.967 4.340 0.000 0.000 0.281 156 R C -1.321 174.958 176.300 -0.035 0.000 0.972 156 R CA -0.748 55.335 56.100 -0.028 0.000 0.912 156 R CB 1.836 32.117 30.300 -0.032 0.000 1.187 156 R HN 0.387 nan 8.270 nan 0.000 0.464 157 V N 2.845 122.757 119.914 -0.002 0.000 2.357 157 V HA 0.481 4.601 4.120 0.000 0.000 0.284 157 V C -0.130 175.999 176.094 0.057 0.000 1.018 157 V CA -0.739 61.574 62.300 0.022 0.000 0.841 157 V CB 1.281 33.147 31.823 0.071 0.000 0.991 157 V HN 0.620 nan 8.190 nan 0.000 0.437 158 R N 3.265 123.805 120.500 0.066 0.000 2.514 158 R HA 0.823 5.163 4.340 0.000 0.000 0.301 158 R C -0.604 175.756 176.300 0.101 0.000 0.962 158 R CA -0.319 55.824 56.100 0.072 0.000 0.882 158 R CB 1.731 32.055 30.300 0.040 0.000 1.143 158 R HN 0.846 nan 8.270 nan 0.000 0.452 159 A N 4.879 127.743 122.820 0.072 0.000 2.371 159 A HA 0.640 4.960 4.320 0.000 0.000 0.311 159 A C -1.138 176.419 177.584 -0.044 0.000 1.068 159 A CA -0.780 51.243 52.037 -0.023 0.000 0.744 159 A CB 1.543 20.415 19.000 -0.214 0.000 1.239 159 A HN 0.809 nan 8.150 nan 0.000 0.435 160 M N 2.642 122.198 119.600 -0.074 0.000 2.378 160 M HA 0.696 5.176 4.480 0.000 0.000 0.289 160 M C -0.947 175.280 176.300 -0.122 0.000 1.136 160 M CA -0.436 54.819 55.300 -0.074 0.000 0.917 160 M CB 1.930 34.504 32.600 -0.045 0.000 1.669 160 M HN 0.979 nan 8.290 nan 0.000 0.461 161 A N 4.917 127.653 122.820 -0.140 0.000 2.306 161 A HA 0.842 5.162 4.320 0.000 0.000 0.314 161 A C -0.749 176.698 177.584 -0.228 0.000 1.164 161 A CA -0.719 51.207 52.037 -0.185 0.000 0.822 161 A CB 0.405 19.299 19.000 -0.178 0.000 1.130 161 A HN 0.964 nan 8.150 nan 0.000 0.496 162 I N -1.971 118.457 120.570 -0.235 0.000 2.934 162 I HA 0.671 4.841 4.170 0.000 0.000 0.306 162 I C -1.467 174.502 176.117 -0.246 0.000 1.110 162 I CA -1.108 60.058 61.300 -0.224 0.000 1.019 162 I CB 1.656 39.601 38.000 -0.092 0.000 1.227 162 I HN 0.516 nan 8.210 nan 0.000 0.434 163 Y N 2.647 122.935 120.300 -0.020 0.000 2.335 163 Y HA 0.292 4.841 4.550 -0.000 0.000 0.331 163 Y C 1.372 177.277 175.900 0.007 0.000 1.094 163 Y CA -0.217 57.881 58.100 -0.003 0.000 1.253 163 Y CB 1.288 39.767 38.460 0.032 0.000 1.203 163 Y HN 0.649 nan 8.280 nan 0.000 0.508 164 K N 1.718 122.219 120.400 0.169 0.000 2.103 164 K HA -0.071 4.249 4.320 0.000 0.000 0.204 164 K C -0.011 176.642 176.600 0.089 0.000 1.052 164 K CA 0.661 56.999 56.287 0.085 0.000 0.945 164 K CB 0.144 32.671 32.500 0.045 0.000 0.722 164 K HN 0.745 nan 8.250 nan 0.000 0.443 165 Q N 0.851 120.723 119.800 0.121 0.000 2.300 165 Q HA -0.034 4.306 4.340 0.000 0.000 0.280 165 Q C 0.690 176.717 176.000 0.044 0.000 1.033 165 Q CA -0.229 55.620 55.803 0.078 0.000 0.903 165 Q CB 1.423 30.226 28.738 0.108 0.000 1.195 165 Q HN 0.114 nan 8.270 nan 0.000 0.386 166 S N 1.928 117.625 115.700 -0.005 0.000 2.419 166 S HA -0.160 4.310 4.470 0.000 0.000 0.233 166 S C 1.582 176.146 174.600 -0.061 0.000 1.016 166 S CA 1.404 59.593 58.200 -0.018 0.000 0.974 166 S CB 0.116 63.302 63.200 -0.024 0.000 0.786 166 S HN 0.704 nan 8.310 nan 0.000 0.492 167 Q N -0.635 119.068 119.800 -0.162 0.000 2.451 167 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 167 Q C 0.359 176.149 176.000 -0.350 0.000 0.947 167 Q CA 1.215 56.851 55.803 -0.279 0.000 0.937 167 Q CB -0.384 28.119 28.738 -0.391 0.000 1.025 167 Q HN 0.725 nan 8.270 nan 0.000 0.511 168 H N -0.865 118.193 119.070 -0.020 0.000 2.893 168 H HA 0.306 4.862 4.556 0.000 0.000 0.270 168 H C 1.573 176.954 175.328 0.089 0.000 1.095 168 H CA -0.118 55.909 56.048 -0.034 0.000 1.186 168 H CB 0.672 30.324 29.762 -0.183 0.000 1.562 168 H HN 0.077 nan 8.280 nan 0.000 0.536 169 M N 1.065 120.771 119.600 0.177 0.000 2.296 169 M HA -0.111 4.369 4.480 0.000 0.000 0.265 169 M C 1.852 178.230 176.300 0.130 0.000 1.064 169 M CA 1.559 56.956 55.300 0.161 0.000 1.109 169 M CB 0.159 32.812 32.600 0.089 0.000 1.396 169 M HN 0.300 nan 8.290 nan 0.000 0.430 170 T N -2.130 112.489 114.554 0.108 0.000 3.113 170 T HA 0.057 4.407 4.350 0.000 0.000 0.256 170 T C 0.164 174.929 174.700 0.109 0.000 1.131 170 T CA -0.028 62.124 62.100 0.087 0.000 1.074 170 T CB -0.460 68.446 68.868 0.064 0.000 0.944 170 T HN 0.457 nan 8.240 nan 0.000 0.516 171 E N 1.512 121.810 120.200 0.163 0.000 2.283 171 E HA 0.425 4.775 4.350 0.000 0.000 0.278 171 E C -0.611 176.084 176.600 0.158 0.000 1.027 171 E CA -0.822 55.681 56.400 0.172 0.000 0.843 171 E CB 1.617 31.434 29.700 0.195 0.000 1.062 171 E HN 0.030 nan 8.360 nan 0.000 0.401 172 V N 3.747 123.701 119.914 0.066 0.000 2.509 172 V HA -0.073 4.047 4.120 0.000 0.000 0.297 172 V C 0.252 176.298 176.094 -0.080 0.000 1.014 172 V CA 0.054 62.317 62.300 -0.062 0.000 1.127 172 V CB 0.344 32.105 31.823 -0.102 0.000 0.925 172 V HN 0.448 nan 8.190 nan 0.000 0.480 173 V N 8.114 127.869 119.914 -0.265 0.000 2.470 173 V HA 0.386 4.506 4.120 0.000 0.000 0.276 173 V C 0.517 176.469 176.094 -0.238 0.000 1.040 173 V CA -0.015 62.060 62.300 -0.375 0.000 1.008 173 V CB 0.288 31.726 31.823 -0.641 0.000 0.990 173 V HN 1.067 nan 8.190 nan 0.000 0.477 174 R N 3.726 124.193 120.500 -0.056 0.000 2.781 174 R HA 0.676 5.016 4.340 0.000 0.000 0.269 174 R C -0.891 175.475 176.300 0.110 0.000 1.025 174 R CA -1.259 54.872 56.100 0.051 0.000 0.914 174 R CB 1.720 32.074 30.300 0.090 0.000 1.236 174 R HN 0.437 nan 8.270 nan 0.000 0.465 175 R N 0.418 121.002 120.500 0.140 0.000 2.643 175 R HA 0.157 4.497 4.340 0.000 0.000 0.270 175 R C 0.450 176.835 176.300 0.141 0.000 1.061 175 R CA -0.160 56.022 56.100 0.137 0.000 1.107 175 R CB 0.186 30.562 30.300 0.127 0.000 0.999 175 R HN 0.784 nan 8.270 nan 0.000 0.460 176 C N 1.457 120.858 119.300 0.169 0.000 2.705 176 C HA 0.173 4.633 4.460 0.000 0.000 0.382 176 C C -1.081 173.978 174.990 0.115 0.000 1.322 176 C CA -1.518 57.584 59.018 0.140 0.000 2.290 176 C CB 0.246 28.083 27.740 0.161 0.000 2.650 176 C HN 0.633 nan 8.230 nan 0.000 0.695 177 P HA -0.199 nan 4.420 nan 0.000 0.216 177 P C 1.619 178.962 177.300 0.072 0.000 1.150 177 P CA 2.047 65.188 63.100 0.068 0.000 0.843 177 P CB -0.456 31.276 31.700 0.053 0.000 0.787 178 H N -0.915 118.143 119.070 -0.021 0.000 2.293 178 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 178 H C 1.838 177.123 175.328 -0.072 0.000 1.082 178 H CA 1.807 57.804 56.048 -0.085 0.000 1.308 178 H CB -0.476 29.175 29.762 -0.185 0.000 1.375 178 H HN 0.218 nan 8.280 nan 0.000 0.495 179 H N 0.051 118.957 119.070 -0.274 0.000 2.326 179 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 179 H C 2.488 177.725 175.328 -0.152 0.000 1.081 179 H CA 1.236 57.114 56.048 -0.284 0.000 1.334 179 H CB 0.055 29.766 29.762 -0.085 0.000 1.385 179 H HN 0.513 nan 8.280 nan 0.000 0.504 180 E N 0.712 120.944 120.200 0.052 0.000 2.187 180 E HA -0.250 4.100 4.350 0.000 0.000 0.199 180 E C 1.916 178.506 176.600 -0.017 0.000 1.004 180 E CA 0.900 57.314 56.400 0.024 0.000 0.813 180 E CB 0.148 29.875 29.700 0.044 0.000 0.736 180 E HN 0.239 nan 8.360 nan 0.000 0.468 181 R N 0.052 120.525 120.500 -0.044 0.000 2.280 181 R HA 0.099 4.439 4.340 0.000 0.000 0.195 181 R C 0.362 176.622 176.300 -0.066 0.000 0.935 181 R CA 0.029 56.103 56.100 -0.043 0.000 1.033 181 R CB -0.550 29.739 30.300 -0.018 0.000 0.964 181 R HN 0.206 nan 8.270 nan 0.000 0.489 182 C N 1.202 120.427 119.300 -0.125 0.000 2.692 182 C HA 0.004 4.464 4.460 0.000 0.000 0.409 182 C C 1.284 176.250 174.990 -0.040 0.000 1.284 182 C CA 0.258 59.215 59.018 -0.102 0.000 1.909 182 C CB 0.254 27.936 27.740 -0.095 0.000 2.713 182 C HN 0.317 nan 8.230 nan 0.000 0.649 183 S N 1.926 117.615 115.700 -0.018 0.000 3.812 183 S HA 0.097 4.567 4.470 0.000 0.000 0.195 183 S C 0.534 175.132 174.600 -0.002 0.000 1.460 183 S CA -0.099 58.096 58.200 -0.009 0.000 1.052 183 S CB -0.514 62.687 63.200 0.000 0.000 1.385 183 S HN 0.879 nan 8.310 nan 0.000 0.490 184 D N -0.657 119.738 120.400 -0.008 0.000 2.535 184 D HA 0.106 4.746 4.640 0.000 0.000 0.229 184 D C 0.336 176.626 176.300 -0.016 0.000 1.238 184 D CA -0.288 53.711 54.000 -0.001 0.000 0.824 184 D CB -0.071 40.738 40.800 0.015 0.000 1.045 184 D HN 0.183 nan 8.370 nan 0.000 0.500 185 S N 0.756 116.439 115.700 -0.029 0.000 2.562 185 S HA 0.101 4.571 4.470 0.000 0.000 0.281 185 S C 0.771 175.352 174.600 -0.031 0.000 1.333 185 S CA -0.171 58.001 58.200 -0.046 0.000 1.052 185 S CB 0.657 63.824 63.200 -0.055 0.000 0.884 185 S HN 0.325 nan 8.310 nan 0.000 0.506 186 D N 2.369 122.747 120.400 -0.036 0.000 2.349 186 D HA 0.176 4.816 4.640 0.000 0.000 0.214 186 D C 1.269 177.556 176.300 -0.022 0.000 1.063 186 D CA 0.628 54.618 54.000 -0.017 0.000 0.847 186 D CB -0.602 40.199 40.800 0.000 0.000 0.933 186 D HN 0.842 nan 8.370 nan 0.000 0.513 187 G N 0.540 109.315 108.800 -0.042 0.000 2.184 187 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 187 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 187 G C 0.893 175.769 174.900 -0.040 0.000 0.975 187 G CA 0.735 45.811 45.100 -0.041 0.000 0.642 187 G HN 0.448 nan 8.290 nan 0.000 0.536 188 L N -0.416 120.785 121.223 -0.036 0.000 2.500 188 L HA 0.609 4.949 4.340 0.000 0.000 0.219 188 L C 1.730 178.522 176.870 -0.131 0.000 1.057 188 L CA 0.688 55.528 54.840 0.000 0.000 0.854 188 L CB -0.079 42.042 42.059 0.103 0.000 1.078 188 L HN 0.397 nan 8.230 nan 0.000 0.480 189 A N 0.430 123.055 122.820 -0.324 0.000 2.293 189 A HA 0.616 4.936 4.320 0.000 0.000 0.302 189 A C -2.397 174.774 177.584 -0.687 0.000 1.119 189 A CA -1.305 50.166 52.037 -0.943 0.000 0.823 189 A CB -0.067 18.486 19.000 -0.745 0.000 1.097 189 A HN -0.101 nan 8.150 nan 0.000 0.491 190 P HA 0.179 nan 4.420 nan 0.000 0.271 190 P C -1.868 175.215 177.300 -0.362 0.000 1.216 190 P CA -1.028 61.724 63.100 -0.579 0.000 0.771 190 P CB 0.321 31.513 31.700 -0.846 0.000 0.864 191 P HA -0.155 nan 4.420 nan 0.000 0.221 191 P C 0.826 178.100 177.300 -0.043 0.000 1.145 191 P CA 1.518 64.552 63.100 -0.111 0.000 0.795 191 P CB 0.146 31.801 31.700 -0.075 0.000 0.775 192 Q N -1.935 117.854 119.800 -0.019 0.000 2.392 192 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 192 Q C 0.539 176.644 176.000 0.174 0.000 0.917 192 Q CA -0.011 55.846 55.803 0.090 0.000 0.939 192 Q CB -0.099 28.713 28.738 0.123 0.000 1.063 192 Q HN 0.554 nan 8.270 nan 0.000 0.516 193 H N 1.052 120.048 119.070 -0.124 0.000 2.767 193 H HA 0.011 4.567 4.556 0.000 0.000 0.316 193 H C 1.011 176.360 175.328 0.035 0.000 1.059 193 H CA -0.331 55.709 56.048 -0.013 0.000 1.461 193 H CB 1.479 31.177 29.762 -0.106 0.000 1.475 193 H HN 0.181 nan 8.280 nan 0.000 0.531 194 L N 4.621 125.932 121.223 0.147 0.000 2.017 194 L HA -0.033 4.307 4.340 0.000 0.000 0.208 194 L C 0.529 177.412 176.870 0.022 0.000 1.073 194 L CA 1.640 56.527 54.840 0.078 0.000 0.745 194 L CB 0.100 42.194 42.059 0.058 0.000 0.894 194 L HN 0.531 nan 8.230 nan 0.000 0.432 195 I N 0.854 121.429 120.570 0.007 0.000 2.353 195 I HA 0.244 4.414 4.170 0.000 0.000 0.293 195 I C -0.074 176.156 176.117 0.190 0.000 0.992 195 I CA -0.323 60.924 61.300 -0.089 0.000 1.268 195 I CB 1.282 39.155 38.000 -0.212 0.000 1.387 195 I HN 0.118 nan 8.210 nan 0.000 0.478 196 R N 4.240 124.840 120.500 0.167 0.000 2.803 196 R HA 0.724 5.064 4.340 0.000 0.000 0.276 196 R C -1.225 175.234 176.300 0.265 0.000 0.978 196 R CA -1.011 55.286 56.100 0.329 0.000 0.939 196 R CB 2.789 33.205 30.300 0.193 0.000 1.179 196 R HN 0.322 nan 8.270 nan 0.000 0.472 197 V N 1.589 121.621 119.914 0.197 0.000 2.427 197 V HA 0.170 4.290 4.120 0.000 0.000 0.286 197 V C 0.161 176.279 176.094 0.040 0.000 1.034 197 V CA -0.483 61.830 62.300 0.023 0.000 0.893 197 V CB 1.472 33.214 31.823 -0.135 0.000 0.982 197 V HN 0.698 nan 8.190 nan 0.000 0.452 198 E N 3.205 123.419 120.200 0.023 0.000 2.266 198 E HA 0.483 4.833 4.350 0.000 0.000 0.277 198 E C 0.858 177.462 176.600 0.007 0.000 1.018 198 E CA 0.352 56.782 56.400 0.050 0.000 0.840 198 E CB 1.169 30.932 29.700 0.104 0.000 1.082 198 E HN 1.015 nan 8.360 nan 0.000 0.395 199 G N 3.891 112.695 108.800 0.008 0.000 2.246 199 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 199 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 199 G C -0.324 174.536 174.900 -0.067 0.000 1.055 199 G CA 0.457 45.543 45.100 -0.024 0.000 0.851 199 G HN 0.539 nan 8.290 nan 0.000 0.500 200 N N -0.549 118.116 118.700 -0.059 0.000 2.571 200 N HA 0.294 5.034 4.740 0.000 0.000 0.286 200 N C 0.859 176.337 175.510 -0.053 0.000 1.138 200 N CA -0.691 52.310 53.050 -0.081 0.000 0.859 200 N CB 1.286 39.700 38.487 -0.122 0.000 1.414 200 N HN 0.087 nan 8.380 nan 0.000 0.529 201 L N 3.711 124.906 121.223 -0.047 0.000 2.275 201 L HA 0.157 4.497 4.340 0.000 0.000 0.215 201 L C 1.648 178.499 176.870 -0.032 0.000 1.119 201 L CA 1.499 56.321 54.840 -0.030 0.000 0.790 201 L CB 0.064 42.105 42.059 -0.031 0.000 0.919 201 L HN 0.461 nan 8.230 nan 0.000 0.443 202 R N -1.102 119.367 120.500 -0.052 0.000 2.359 202 R HA 0.196 4.536 4.340 0.000 0.000 0.231 202 R C 0.313 176.566 176.300 -0.077 0.000 0.913 202 R CA -0.180 55.885 56.100 -0.058 0.000 1.075 202 R CB -0.009 30.251 30.300 -0.066 0.000 1.087 202 R HN 0.174 nan 8.270 nan 0.000 0.515 203 V N 2.261 122.120 119.914 -0.091 0.000 2.788 203 V HA -0.083 4.037 4.120 0.000 0.000 0.307 203 V C 0.115 176.105 176.094 -0.174 0.000 1.069 203 V CA 0.571 62.770 62.300 -0.169 0.000 1.173 203 V CB 0.882 32.595 31.823 -0.183 0.000 0.925 203 V HN 0.324 nan 8.190 nan 0.000 0.492 204 E N 5.125 125.160 120.200 -0.275 0.000 2.293 204 E HA 0.469 4.819 4.350 0.000 0.000 0.270 204 E C -2.022 174.385 176.600 -0.321 0.000 0.879 204 E CA -0.731 55.564 56.400 -0.175 0.000 0.756 204 E CB 1.797 31.451 29.700 -0.077 0.000 1.208 204 E HN 0.682 nan 8.360 nan 0.000 0.428 205 Y N 2.245 122.541 120.300 -0.006 0.000 2.446 205 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 205 Y C -0.630 175.302 175.900 0.053 0.000 0.984 205 Y CA -0.974 57.135 58.100 0.015 0.000 1.058 205 Y CB 1.947 40.303 38.460 -0.172 0.000 1.220 205 Y HN 0.469 nan 8.280 nan 0.000 0.455 206 L N 3.227 124.645 121.223 0.325 0.000 2.410 206 L HA 0.573 4.913 4.340 0.000 0.000 0.270 206 L C -1.552 175.508 176.870 0.317 0.000 0.983 206 L CA -0.588 54.389 54.840 0.229 0.000 0.822 206 L CB 1.613 43.758 42.059 0.144 0.000 1.285 206 L HN 0.517 nan 8.230 nan 0.000 0.409 207 D N 3.610 124.160 120.400 0.250 0.000 2.317 207 D HA 0.177 4.817 4.640 0.000 0.000 0.234 207 D C -0.682 175.729 176.300 0.185 0.000 1.112 207 D CA -0.041 54.124 54.000 0.276 0.000 0.840 207 D CB 1.385 42.339 40.800 0.257 0.000 1.078 207 D HN 0.499 nan 8.370 nan 0.000 0.486 208 D N 1.627 122.114 120.400 0.144 0.000 2.417 208 D HA -0.051 4.589 4.640 0.000 0.000 0.250 208 D C 1.418 177.705 176.300 -0.021 0.000 1.166 208 D CA -0.127 53.896 54.000 0.037 0.000 0.881 208 D CB 0.994 41.782 40.800 -0.019 0.000 1.164 208 D HN 0.423 nan 8.370 nan 0.000 0.467 209 R N 3.422 123.899 120.500 -0.037 0.000 2.235 209 R HA -0.055 4.285 4.340 0.000 0.000 0.213 209 R C 0.348 176.504 176.300 -0.239 0.000 1.059 209 R CA 0.968 57.042 56.100 -0.042 0.000 0.997 209 R CB -0.056 30.249 30.300 0.008 0.000 0.884 209 R HN 0.416 nan 8.270 nan 0.000 0.462 210 N N -0.173 118.318 118.700 -0.348 0.000 2.510 210 N HA -0.045 4.695 4.740 0.000 0.000 0.186 210 N C 1.144 176.186 175.510 -0.779 0.000 1.051 210 N CA 0.948 53.717 53.050 -0.469 0.000 0.877 210 N CB 0.684 39.032 38.487 -0.231 0.000 1.183 210 N HN 0.320 nan 8.380 nan 0.000 0.443 211 T N -2.390 111.812 114.554 -0.587 0.000 3.037 211 T HA 0.133 4.483 4.350 0.000 0.000 0.252 211 T C 0.347 174.848 174.700 -0.332 0.000 1.073 211 T CA 0.045 61.893 62.100 -0.420 0.000 1.091 211 T CB -0.131 68.642 68.868 -0.158 0.000 0.935 211 T HN 0.161 nan 8.240 nan 0.000 0.488 212 F N 0.451 120.419 119.950 0.029 0.000 2.794 212 F HA -0.170 4.357 4.527 -0.000 0.000 0.335 212 F C 0.465 176.274 175.800 0.015 0.000 0.653 212 F CA -0.177 57.849 58.000 0.044 0.000 1.266 212 F CB -2.373 36.645 39.000 0.030 0.000 1.666 212 F HN 0.263 nan 8.300 nan 0.000 0.314 213 R N 0.403 120.956 120.500 0.088 0.000 2.490 213 R HA 0.486 4.826 4.340 0.000 0.000 0.278 213 R C -0.006 176.334 176.300 0.067 0.000 1.069 213 R CA -0.522 55.563 56.100 -0.025 0.000 1.080 213 R CB 0.563 30.834 30.300 -0.048 0.000 1.030 213 R HN 0.383 nan 8.270 nan 0.000 0.491 214 H N 0.127 119.114 119.070 -0.139 0.000 2.487 214 H HA 0.273 4.829 4.556 0.000 0.000 0.333 214 H C -0.030 175.201 175.328 -0.161 0.000 1.114 214 H CA -0.611 55.242 56.048 -0.326 0.000 1.310 214 H CB 1.484 30.688 29.762 -0.929 0.000 1.462 214 H HN 0.656 nan 8.280 nan 0.000 0.516 215 S N 1.842 117.630 115.700 0.146 0.000 2.588 215 S HA 0.488 4.958 4.470 0.000 0.000 0.275 215 S C -1.174 173.553 174.600 0.212 0.000 1.130 215 S CA -0.945 57.335 58.200 0.133 0.000 0.855 215 S CB 2.008 65.250 63.200 0.070 0.000 1.116 215 S HN 0.402 nan 8.310 nan 0.000 0.472 216 V N 1.651 121.624 119.914 0.099 0.000 2.540 216 V HA 0.818 4.938 4.120 0.000 0.000 0.302 216 V C -1.325 174.726 176.094 -0.070 0.000 1.035 216 V CA -0.468 61.770 62.300 -0.104 0.000 0.873 216 V CB 1.443 33.182 31.823 -0.140 0.000 0.992 216 V HN 0.962 nan 8.190 nan 0.000 0.428 217 V N 6.699 126.522 119.914 -0.151 0.000 2.735 217 V HA 0.738 4.858 4.120 0.000 0.000 0.310 217 V C -0.313 175.711 176.094 -0.116 0.000 1.061 217 V CA -0.442 61.812 62.300 -0.077 0.000 0.913 217 V CB 1.911 33.704 31.823 -0.050 0.000 1.005 217 V HN 0.972 nan 8.190 nan 0.000 0.428 218 V N 1.974 121.843 119.914 -0.075 0.000 2.914 218 V HA 0.750 4.870 4.120 0.000 0.000 0.314 218 V C -2.898 173.157 176.094 -0.066 0.000 1.084 218 V CA -3.087 59.157 62.300 -0.094 0.000 0.963 218 V CB 1.896 33.642 31.823 -0.129 0.000 1.025 218 V HN 0.658 nan 8.190 nan 0.000 0.432 219 P HA 0.056 nan 4.420 nan 0.000 0.264 219 P C -0.987 176.281 177.300 -0.053 0.000 1.183 219 P CA 0.418 63.487 63.100 -0.052 0.000 0.763 219 P CB -0.092 31.565 31.700 -0.071 0.000 0.807 220 Y N 3.645 123.871 120.300 -0.124 0.000 2.544 220 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 220 Y C 0.348 176.171 175.900 -0.128 0.000 1.136 220 Y CA 0.529 58.545 58.100 -0.139 0.000 1.417 220 Y CB 0.351 38.706 38.460 -0.175 0.000 1.229 220 Y HN 0.321 nan 8.280 nan 0.000 0.532 221 E N 8.522 128.207 120.200 -0.857 0.000 2.212 221 E HA 0.332 4.682 4.350 0.000 0.000 0.268 221 E C -2.620 173.399 176.600 -0.968 0.000 0.902 221 E CA -2.224 53.775 56.400 -0.669 0.000 0.779 221 E CB 1.584 31.061 29.700 -0.373 0.000 1.172 221 E HN 0.476 nan 8.360 nan 0.000 0.409 222 P HA 0.244 nan 4.420 nan 0.000 0.274 222 P C -2.492 174.660 177.300 -0.247 0.000 1.246 222 P CA -1.380 61.574 63.100 -0.243 0.000 0.795 222 P CB -0.438 31.251 31.700 -0.017 0.000 1.006 223 P HA 0.067 nan 4.420 nan 0.000 0.269 223 P C 0.308 177.516 177.300 -0.154 0.000 1.217 223 P CA 0.251 63.234 63.100 -0.195 0.000 0.783 223 P CB 0.240 31.825 31.700 -0.191 0.000 0.898 224 E N 0.169 120.279 120.200 -0.151 0.000 2.410 224 E HA 0.058 4.408 4.350 0.000 0.000 0.255 224 E C -0.129 176.416 176.600 -0.092 0.000 1.194 224 E CA -0.260 56.071 56.400 -0.115 0.000 0.955 224 E CB 0.313 29.948 29.700 -0.108 0.000 0.988 224 E HN 0.122 nan 8.360 nan 0.000 0.461 225 V N 1.292 121.164 119.914 -0.070 0.000 2.540 225 V HA 0.198 4.318 4.120 0.000 0.000 0.297 225 V C 1.464 177.527 176.094 -0.052 0.000 1.024 225 V CA 1.660 63.928 62.300 -0.054 0.000 1.105 225 V CB 0.235 32.034 31.823 -0.041 0.000 0.938 225 V HN 0.993 nan 8.190 nan 0.000 0.482 226 G N 3.908 112.679 108.800 -0.047 0.000 2.241 226 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 226 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 226 G C 0.504 175.369 174.900 -0.058 0.000 0.998 226 G CA 0.282 45.357 45.100 -0.041 0.000 0.621 226 G HN 0.952 nan 8.290 nan 0.000 0.519 227 S N 0.040 115.687 115.700 -0.090 0.000 2.616 227 S HA 0.564 5.034 4.470 0.000 0.000 0.277 227 S C 0.582 175.070 174.600 -0.187 0.000 1.234 227 S CA 0.115 58.231 58.200 -0.141 0.000 1.028 227 S CB 1.174 64.273 63.200 -0.169 0.000 0.988 227 S HN 0.159 nan 8.310 nan 0.000 0.522 228 D N 0.967 121.187 120.400 -0.301 0.000 2.369 228 D HA 0.204 4.844 4.640 0.000 0.000 0.211 228 D C 0.243 176.086 176.300 -0.762 0.000 1.077 228 D CA 0.318 54.066 54.000 -0.422 0.000 0.842 228 D CB 0.037 40.647 40.800 -0.317 0.000 0.947 228 D HN 0.597 nan 8.370 nan 0.000 0.509 229 C N -1.647 117.197 119.300 -0.760 0.000 3.173 229 C HA 0.708 5.168 4.460 0.000 0.000 0.310 229 C C -0.117 174.609 174.990 -0.440 0.000 1.306 229 C CA -0.817 57.710 59.018 -0.818 0.000 1.426 229 C CB 1.367 28.188 27.740 -1.531 0.000 1.800 229 C HN -0.049 nan 8.230 nan 0.000 0.470 230 T N 2.538 116.903 114.554 -0.316 0.000 2.744 230 T HA 0.531 4.881 4.350 0.000 0.000 0.291 230 T C 0.134 174.703 174.700 -0.218 0.000 0.957 230 T CA 0.194 62.131 62.100 -0.272 0.000 1.002 230 T CB 0.909 69.587 68.868 -0.318 0.000 0.919 230 T HN 0.857 nan 8.240 nan 0.000 0.468 231 T N 4.555 118.978 114.554 -0.219 0.000 2.806 231 T HA 0.515 4.865 4.350 0.000 0.000 0.290 231 T C 0.191 174.751 174.700 -0.234 0.000 0.966 231 T CA -0.434 61.561 62.100 -0.175 0.000 1.060 231 T CB 0.330 69.123 68.868 -0.125 0.000 0.927 231 T HN 0.416 nan 8.240 nan 0.000 0.485 232 I N 2.892 123.345 120.570 -0.194 0.000 2.378 232 I HA 0.272 4.442 4.170 0.000 0.000 0.291 232 I C 0.145 176.126 176.117 -0.226 0.000 0.992 232 I CA -0.854 60.241 61.300 -0.341 0.000 1.154 232 I CB 1.357 39.062 38.000 -0.492 0.000 1.315 232 I HN 0.659 nan 8.210 nan 0.000 0.448 233 H N 6.021 124.922 119.070 -0.283 0.000 2.846 233 H HA 0.265 4.821 4.556 -0.000 0.000 0.278 233 H C -1.068 174.126 175.328 -0.224 0.000 1.117 233 H CA -0.559 55.393 56.048 -0.159 0.000 1.406 233 H CB 0.464 30.181 29.762 -0.075 0.000 1.445 233 H HN 0.389 nan 8.280 nan 0.000 0.469 234 Y N 1.790 122.195 120.300 0.175 0.000 2.354 234 Y HA 0.191 4.741 4.550 0.000 0.000 0.322 234 Y C 0.493 176.425 175.900 0.054 0.000 1.253 234 Y CA -0.589 57.553 58.100 0.070 0.000 1.272 234 Y CB 1.010 39.508 38.460 0.063 0.000 1.255 234 Y HN 0.595 nan 8.280 nan 0.000 0.500 235 N N 0.504 119.281 118.700 0.128 0.000 2.295 235 N HA 0.308 5.048 4.740 0.000 0.000 0.293 235 N C -2.036 173.419 175.510 -0.093 0.000 1.040 235 N CA -0.795 52.310 53.050 0.092 0.000 0.840 235 N CB 1.518 40.056 38.487 0.086 0.000 1.468 235 N HN 0.400 nan 8.380 nan 0.000 0.478 236 Y N 1.679 122.046 120.300 0.113 0.000 2.326 236 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 236 Y C 0.764 176.664 175.900 -0.000 0.000 1.023 236 Y CA -0.617 57.519 58.100 0.059 0.000 1.143 236 Y CB 1.104 39.595 38.460 0.050 0.000 1.183 236 Y HN 0.464 nan 8.280 nan 0.000 0.485 237 M N 2.051 121.686 119.600 0.058 0.000 2.346 237 M HA 0.181 4.661 4.480 0.000 0.000 0.280 237 M C -0.403 175.730 176.300 -0.279 0.000 1.075 237 M CA 0.055 55.310 55.300 -0.075 0.000 0.989 237 M CB -0.092 32.478 32.600 -0.050 0.000 1.447 237 M HN 0.617 nan 8.290 nan 0.000 0.511 238 C N 0.366 119.568 119.300 -0.163 0.000 3.090 238 C HA 0.674 5.134 4.460 0.000 0.000 0.305 238 C C -0.631 174.360 174.990 0.001 0.000 1.292 238 C CA -0.812 58.088 59.018 -0.197 0.000 1.482 238 C CB 1.912 29.659 27.740 0.011 0.000 1.897 238 C HN 0.501 nan 8.230 nan 0.000 0.469 239 N N 0.995 119.753 118.700 0.096 0.000 2.443 239 N HA 0.355 5.095 4.740 0.000 0.000 0.293 239 N C 0.869 176.441 175.510 0.104 0.000 1.159 239 N CA -0.007 53.110 53.050 0.111 0.000 0.904 239 N CB 2.295 40.880 38.487 0.164 0.000 1.214 239 N HN 0.796 nan 8.380 nan 0.000 0.513 240 S N 0.621 116.365 115.700 0.073 0.000 2.355 240 S HA -0.145 4.325 4.470 0.000 0.000 0.222 240 S C 1.638 176.275 174.600 0.060 0.000 1.031 240 S CA 1.411 59.646 58.200 0.060 0.000 0.993 240 S CB -0.506 62.716 63.200 0.037 0.000 0.859 240 S HN 0.739 nan 8.310 nan 0.000 0.453 241 S N 0.222 115.960 115.700 0.063 0.000 2.660 241 S HA 0.110 4.580 4.470 0.000 0.000 0.223 241 S C 0.585 175.223 174.600 0.063 0.000 0.963 241 S CA -0.387 57.845 58.200 0.054 0.000 0.932 241 S CB -1.304 61.925 63.200 0.049 0.000 0.775 241 S HN 0.430 nan 8.310 nan 0.000 0.531 242 C N 3.753 123.111 119.300 0.097 0.000 2.551 242 C HA 0.127 4.587 4.460 0.000 0.000 0.400 242 C C 1.183 176.211 174.990 0.063 0.000 1.460 242 C CA -0.257 58.828 59.018 0.112 0.000 1.447 242 C CB -2.050 25.806 27.740 0.193 0.000 2.401 242 C HN 0.638 nan 8.230 nan 0.000 0.623 243 M N 2.909 122.527 119.600 0.030 0.000 2.219 243 M HA 0.021 4.501 4.480 0.000 0.000 0.340 243 M C 1.549 177.859 176.300 0.016 0.000 1.135 243 M CA 1.935 57.239 55.300 0.008 0.000 0.976 243 M CB 0.041 32.630 32.600 -0.018 0.000 1.713 243 M HN 1.057 nan 8.290 nan 0.000 0.457 244 G N 2.502 111.307 108.800 0.009 0.000 2.196 244 G HA2 -0.232 3.728 3.960 0.000 0.000 0.268 244 G HA3 -0.232 3.728 3.960 0.000 0.000 0.268 244 G C 0.396 175.310 174.900 0.023 0.000 0.975 244 G CA 0.316 45.423 45.100 0.012 0.000 0.648 244 G HN 1.108 nan 8.290 nan 0.000 0.538 245 G N 0.714 109.536 108.800 0.036 0.000 2.406 245 G HA2 0.555 4.515 3.960 0.000 0.000 0.251 245 G HA3 0.555 4.515 3.960 0.000 0.000 0.251 245 G C 0.892 175.788 174.900 -0.006 0.000 1.271 245 G CA 0.021 45.149 45.100 0.047 0.000 0.859 245 G HN 0.862 nan 8.290 nan 0.000 0.540 246 M N 1.833 121.423 119.600 -0.017 0.000 2.286 246 M HA 0.023 4.503 4.480 0.000 0.000 0.365 246 M C 0.135 176.297 176.300 -0.231 0.000 1.443 246 M CA 0.271 55.499 55.300 -0.119 0.000 0.951 246 M CB -0.939 31.616 32.600 -0.076 0.000 1.961 246 M HN 0.662 nan 8.290 nan 0.000 0.468 250 P HA 0.252 nan 4.420 nan 0.000 0.266 250 P C -0.707 176.645 177.300 0.086 0.000 1.186 250 P CA 0.099 63.227 63.100 0.047 0.000 0.767 250 P CB 0.152 31.857 31.700 0.008 0.000 0.820 251 I N 1.799 122.363 120.570 -0.009 0.000 2.460 251 I HA 0.283 4.453 4.170 0.000 0.000 0.298 251 I C 0.165 176.196 176.117 -0.143 0.000 0.989 251 I CA -1.045 60.206 61.300 -0.082 0.000 1.173 251 I CB 1.558 39.481 38.000 -0.129 0.000 1.338 251 I HN 0.167 nan 8.210 nan 0.000 0.456 252 L N 5.279 126.408 121.223 -0.156 0.000 2.307 252 L HA 0.488 4.828 4.340 0.000 0.000 0.284 252 L C -0.310 176.395 176.870 -0.276 0.000 1.023 252 L CA 0.201 54.922 54.840 -0.197 0.000 0.810 252 L CB 1.672 43.660 42.059 -0.119 0.000 1.231 252 L HN 0.504 nan 8.230 nan 0.000 0.423 253 T N 6.458 120.721 114.554 -0.485 0.000 2.744 253 T HA 0.541 4.891 4.350 0.000 0.000 0.291 253 T C -0.009 174.452 174.700 -0.399 0.000 0.957 253 T CA 0.038 61.815 62.100 -0.539 0.000 1.002 253 T CB 0.218 68.540 68.868 -0.911 0.000 0.919 253 T HN 0.381 nan 8.240 nan 0.000 0.468 254 I N 4.723 125.182 120.570 -0.186 0.000 2.330 254 I HA 0.349 4.519 4.170 0.000 0.000 0.289 254 I C -0.300 175.837 176.117 0.033 0.000 1.001 254 I CA -0.844 60.430 61.300 -0.043 0.000 1.193 254 I CB 1.083 39.076 38.000 -0.013 0.000 1.345 254 I HN 0.353 nan 8.210 nan 0.000 0.461 255 I N 5.813 126.476 120.570 0.154 0.000 2.321 255 I HA 0.297 4.467 4.170 0.000 0.000 0.291 255 I C 0.449 176.763 176.117 0.329 0.000 0.998 255 I CA -0.282 61.177 61.300 0.265 0.000 1.227 255 I CB 1.076 39.334 38.000 0.430 0.000 1.368 255 I HN 0.540 nan 8.210 nan 0.000 0.466 256 T N 4.240 118.923 114.554 0.215 0.000 2.856 256 T HA 0.641 4.991 4.350 0.000 0.000 0.283 256 T C -0.483 174.204 174.700 -0.021 0.000 1.008 256 T CA -0.798 61.397 62.100 0.158 0.000 0.997 256 T CB 2.247 71.180 68.868 0.109 0.000 0.992 256 T HN 0.206 nan 8.240 nan 0.000 0.454 257 L N 3.027 124.120 121.223 -0.217 0.000 2.276 257 L HA 0.499 4.839 4.340 0.000 0.000 0.286 257 L C 0.133 176.906 176.870 -0.162 0.000 1.061 257 L CA -0.052 54.566 54.840 -0.370 0.000 0.807 257 L CB 0.680 42.301 42.059 -0.729 0.000 1.177 257 L HN 0.915 nan 8.230 nan 0.000 0.429 258 E N 1.445 121.568 120.200 -0.129 0.000 2.369 258 E HA 0.523 4.873 4.350 0.000 0.000 0.270 258 E C -1.382 175.162 176.600 -0.092 0.000 0.909 258 E CA -1.032 55.326 56.400 -0.069 0.000 0.775 258 E CB 1.576 31.260 29.700 -0.026 0.000 1.270 258 E HN 0.523 nan 8.360 nan 0.000 0.445 259 D N 0.418 120.782 120.400 -0.059 0.000 2.398 259 D HA -0.038 4.602 4.640 0.000 0.000 0.247 259 D C 1.075 177.350 176.300 -0.042 0.000 1.227 259 D CA -0.151 53.813 54.000 -0.061 0.000 0.980 259 D CB 0.773 41.554 40.800 -0.031 0.000 1.106 259 D HN 0.437 nan 8.370 nan 0.000 0.493 260 S N -0.806 114.870 115.700 -0.038 0.000 2.465 260 S HA -0.168 4.302 4.470 0.000 0.000 0.241 260 S C 1.227 175.816 174.600 -0.018 0.000 1.000 260 S CA 1.014 59.197 58.200 -0.028 0.000 0.964 260 S CB -0.683 62.502 63.200 -0.026 0.000 0.763 260 S HN 0.431 nan 8.310 nan 0.000 0.512 261 S N -0.002 115.690 115.700 -0.013 0.000 2.539 261 S HA 0.580 5.050 4.470 0.000 0.000 0.221 261 S C 1.348 175.945 174.600 -0.005 0.000 0.987 261 S CA -0.051 58.145 58.200 -0.007 0.000 0.929 261 S CB 0.468 63.666 63.200 -0.003 0.000 0.832 261 S HN 1.101 nan 8.310 nan 0.000 0.492 262 G N 2.420 111.216 108.800 -0.007 0.000 2.176 262 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 262 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 262 G C -0.269 174.635 174.900 0.006 0.000 0.986 262 G CA -0.580 44.519 45.100 -0.002 0.000 0.643 262 G HN 0.461 nan 8.290 nan 0.000 0.522 263 N N 0.520 119.226 118.700 0.009 0.000 2.458 263 N HA 0.247 4.987 4.740 0.000 0.000 0.258 263 N C 0.490 176.023 175.510 0.040 0.000 1.219 263 N CA -0.025 53.040 53.050 0.024 0.000 0.902 263 N CB 1.495 39.999 38.487 0.028 0.000 1.076 263 N HN 0.500 nan 8.380 nan 0.000 0.455 264 L N 2.948 124.209 121.223 0.064 0.000 2.477 264 L HA 0.033 4.373 4.340 0.000 0.000 0.272 264 L C 0.816 177.792 176.870 0.176 0.000 1.157 264 L CA 0.230 55.136 54.840 0.110 0.000 0.889 264 L CB 0.214 42.346 42.059 0.123 0.000 1.158 264 L HN 0.529 nan 8.230 nan 0.000 0.473 265 L N 5.083 126.385 121.223 0.132 0.000 2.470 265 L HA 0.518 4.858 4.340 0.000 0.000 0.219 265 L C 0.965 177.879 176.870 0.072 0.000 1.071 265 L CA 0.302 55.219 54.840 0.129 0.000 0.850 265 L CB -0.196 41.886 42.059 0.039 0.000 1.040 265 L HN 0.824 nan 8.230 nan 0.000 0.475 266 G N 0.125 109.005 108.800 0.133 0.000 2.411 266 G HA2 0.495 4.455 3.960 0.000 0.000 0.295 266 G HA3 0.495 4.455 3.960 0.000 0.000 0.295 266 G C -1.912 173.234 174.900 0.411 0.000 1.542 266 G CA -0.610 44.610 45.100 0.201 0.000 0.814 266 G HN -0.065 nan 8.290 nan 0.000 0.557 267 R N 0.498 121.302 120.500 0.507 0.000 2.566 267 R HA 0.544 4.884 4.340 0.000 0.000 0.271 267 R C -1.390 175.082 176.300 0.286 0.000 1.071 267 R CA -0.750 55.601 56.100 0.419 0.000 0.915 267 R CB 1.578 32.060 30.300 0.303 0.000 1.228 267 R HN 0.621 nan 8.270 nan 0.000 0.449 268 N N 0.189 119.030 118.700 0.236 0.000 2.902 268 N HA 0.497 5.237 4.740 0.000 0.000 0.268 268 N C -1.625 173.993 175.510 0.180 0.000 1.450 268 N CA -0.548 52.574 53.050 0.120 0.000 0.819 268 N CB 2.308 40.768 38.487 -0.045 0.000 1.540 268 N HN 0.694 nan 8.380 nan 0.000 0.545 269 S N -0.592 115.231 115.700 0.205 0.000 2.588 269 S HA 0.809 5.279 4.470 0.000 0.000 0.269 269 S C -1.569 173.235 174.600 0.339 0.000 1.157 269 S CA -0.892 57.418 58.200 0.183 0.000 0.824 269 S CB 1.460 64.698 63.200 0.064 0.000 1.126 269 S HN 0.507 nan 8.310 nan 0.000 0.464 270 F N -1.257 118.767 119.950 0.122 0.000 2.654 270 F HA 0.791 5.318 4.527 -0.001 0.000 0.308 270 F C -0.686 175.124 175.800 0.017 0.000 1.108 270 F CA -0.983 57.083 58.000 0.109 0.000 0.957 270 F CB 1.020 40.132 39.000 0.187 0.000 1.309 270 F HN 0.823 nan 8.300 nan 0.000 0.446 271 E N 1.184 121.430 120.200 0.076 0.000 2.349 271 E HA 0.690 5.040 4.350 0.000 0.000 0.262 271 E C -1.545 174.982 176.600 -0.122 0.000 1.088 271 E CA -0.787 55.556 56.400 -0.096 0.000 0.899 271 E CB 1.702 31.347 29.700 -0.093 0.000 1.044 271 E HN 0.615 nan 8.360 nan 0.000 0.420 272 V N 3.471 123.232 119.914 -0.255 0.000 2.760 272 V HA 0.458 4.578 4.120 0.000 0.000 0.309 272 V C -0.577 175.288 176.094 -0.381 0.000 1.077 272 V CA -0.824 61.268 62.300 -0.346 0.000 0.910 272 V CB 1.862 33.373 31.823 -0.520 0.000 1.008 272 V HN 0.659 nan 8.190 nan 0.000 0.424 273 R N 2.838 123.068 120.500 -0.449 0.000 2.476 273 R HA 0.698 5.038 4.340 0.000 0.000 0.305 273 R C -1.741 174.455 176.300 -0.172 0.000 0.965 273 R CA -0.426 55.500 56.100 -0.290 0.000 0.867 273 R CB 2.040 32.154 30.300 -0.309 0.000 1.176 273 R HN 0.558 nan 8.270 nan 0.000 0.447 274 V N 5.331 125.184 119.914 -0.103 0.000 2.432 274 V HA 0.323 4.443 4.120 0.000 0.000 0.271 274 V C 0.187 176.306 176.094 0.041 0.000 1.046 274 V CA -0.197 62.091 62.300 -0.019 0.000 0.945 274 V CB 0.451 32.281 31.823 0.013 0.000 0.992 274 V HN 0.972 nan 8.190 nan 0.000 0.471 275 C N 2.652 121.995 119.300 0.072 0.000 3.311 275 C HA 0.820 5.280 4.460 0.000 0.000 0.325 275 C C 1.256 176.296 174.990 0.084 0.000 1.352 275 C CA -0.329 58.741 59.018 0.087 0.000 1.308 275 C CB 1.226 29.035 27.740 0.116 0.000 1.619 275 C HN 0.859 nan 8.230 nan 0.000 0.469 276 A N -0.686 122.178 122.820 0.073 0.000 1.930 276 A HA 0.128 4.448 4.320 0.000 0.000 0.217 276 A C 1.022 178.639 177.584 0.054 0.000 1.175 276 A CA 1.750 53.824 52.037 0.062 0.000 0.627 276 A CB -0.571 18.460 19.000 0.052 0.000 0.815 276 A HN 1.116 nan 8.150 nan 0.000 0.443 277 C N -0.261 119.070 119.300 0.052 0.000 3.169 277 C HA 0.392 4.852 4.460 0.000 0.000 0.232 277 C C -1.611 173.395 174.990 0.026 0.000 1.316 277 C CA -0.881 58.155 59.018 0.031 0.000 1.545 277 C CB 0.222 27.970 27.740 0.014 0.000 1.785 277 C HN 0.385 nan 8.230 nan 0.000 0.454 278 P HA -0.123 nan 4.420 nan 0.000 0.215 278 P C 1.785 179.040 177.300 -0.076 0.000 1.157 278 P CA 1.957 65.097 63.100 0.067 0.000 0.874 278 P CB 0.174 31.941 31.700 0.111 0.000 0.790 279 G N 0.058 108.821 108.800 -0.061 0.000 2.514 279 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 279 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 279 G C 1.742 176.552 174.900 -0.149 0.000 1.198 279 G CA 1.147 46.186 45.100 -0.102 0.000 0.780 279 G HN 0.209 nan 8.290 nan 0.000 0.565 280 R N 0.382 120.821 120.500 -0.102 0.000 2.094 280 R HA -0.155 4.185 4.340 0.000 0.000 0.239 280 R C 2.179 178.389 176.300 -0.150 0.000 1.137 280 R CA 2.208 58.248 56.100 -0.099 0.000 0.943 280 R CB -0.483 29.786 30.300 -0.051 0.000 0.850 280 R HN 0.254 nan 8.270 nan 0.000 0.433 281 D N -0.448 119.854 120.400 -0.163 0.000 2.178 281 D HA -0.161 4.479 4.640 0.000 0.000 0.201 281 D C 1.920 177.889 176.300 -0.553 0.000 0.980 281 D CA 1.014 54.895 54.000 -0.198 0.000 0.842 281 D CB -0.244 40.561 40.800 0.008 0.000 0.948 281 D HN 0.299 nan 8.370 nan 0.000 0.472 282 R N 0.647 120.575 120.500 -0.954 0.000 2.070 282 R HA -0.102 4.238 4.340 0.000 0.000 0.232 282 R C 2.216 178.210 176.300 -0.511 0.000 1.138 282 R CA 1.206 56.588 56.100 -1.197 0.000 0.936 282 R CB -0.000 29.730 30.300 -0.950 0.000 0.839 282 R HN -0.022 nan 8.270 nan 0.000 0.429 283 R N -0.420 119.887 120.500 -0.322 0.000 2.133 283 R HA -0.165 4.175 4.340 0.000 0.000 0.245 283 R C 2.353 178.568 176.300 -0.141 0.000 1.137 283 R CA 2.749 58.740 56.100 -0.181 0.000 0.947 283 R CB -0.700 29.520 30.300 -0.132 0.000 0.865 283 R HN 0.335 nan 8.270 nan 0.000 0.437 284 T N 0.435 114.907 114.554 -0.137 0.000 2.652 284 T HA -0.151 4.199 4.350 0.000 0.000 0.267 284 T C 1.479 176.144 174.700 -0.057 0.000 1.039 284 T CA 1.643 63.695 62.100 -0.079 0.000 1.153 284 T CB -0.173 68.661 68.868 -0.057 0.000 0.863 284 T HN 0.406 nan 8.240 nan 0.000 0.428 285 E N 0.725 120.885 120.200 -0.067 0.000 2.152 285 E HA -0.101 4.249 4.350 0.000 0.000 0.192 285 E C 2.286 178.884 176.600 -0.003 0.000 0.983 285 E CA 0.746 57.154 56.400 0.013 0.000 0.818 285 E CB -0.089 29.700 29.700 0.147 0.000 0.758 285 E HN 0.601 nan 8.360 nan 0.000 0.467 286 E N 0.667 120.833 120.200 -0.056 0.000 2.106 286 E HA -0.196 4.154 4.350 0.000 0.000 0.192 286 E C 1.998 178.577 176.600 -0.036 0.000 0.984 286 E CA 0.885 57.256 56.400 -0.048 0.000 0.806 286 E CB 0.108 29.759 29.700 -0.081 0.000 0.750 286 E HN 0.052 nan 8.360 nan 0.000 0.458 287 E N 1.238 121.414 120.200 -0.041 0.000 2.072 287 E HA -0.153 4.197 4.350 0.000 0.000 0.190 287 E C 1.583 178.172 176.600 -0.018 0.000 0.982 287 E CA 1.172 57.554 56.400 -0.030 0.000 0.803 287 E CB -0.183 29.497 29.700 -0.034 0.000 0.755 287 E HN 0.097 nan 8.360 nan 0.000 0.453 288 N N 0.791 119.484 118.700 -0.013 0.000 2.104 288 N HA -0.155 4.585 4.740 0.000 0.000 0.190 288 N C 1.798 177.308 175.510 -0.000 0.000 1.024 288 N CA 0.999 54.047 53.050 -0.003 0.000 0.853 288 N CB -0.483 38.008 38.487 0.006 0.000 1.008 288 N HN 0.224 nan 8.380 nan 0.000 0.424 289 L N 1.187 122.410 121.223 -0.000 0.000 2.012 289 L HA -0.149 4.191 4.340 0.000 0.000 0.210 289 L C 2.520 179.388 176.870 -0.004 0.000 1.073 289 L CA 1.465 56.305 54.840 0.000 0.000 0.748 289 L CB -0.334 41.725 42.059 -0.001 0.000 0.891 289 L HN 0.223 nan 8.230 nan 0.000 0.431 290 R N 0.019 120.514 120.500 -0.009 0.000 2.070 290 R HA -0.234 4.106 4.340 0.000 0.000 0.232 290 R C 2.489 178.784 176.300 -0.008 0.000 1.138 290 R CA 2.265 58.359 56.100 -0.010 0.000 0.936 290 R CB -0.364 29.927 30.300 -0.015 0.000 0.839 290 R HN 0.124 nan 8.270 nan 0.000 0.429 291 K N 1.502 121.897 120.400 -0.008 0.000 2.127 291 K HA -0.186 4.134 4.320 0.000 0.000 0.208 291 K C 1.067 177.665 176.600 -0.004 0.000 1.047 291 K CA 1.950 58.233 56.287 -0.006 0.000 0.927 291 K CB -0.485 32.011 32.500 -0.006 0.000 0.716 291 K HN 0.424 nan 8.250 nan 0.000 0.450 292 K N 0.000 120.399 120.400 -0.002 0.000 2.780 292 K HA 0.000 4.320 4.320 0.000 0.000 0.191 292 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 292 K CB 0.000 32.501 32.500 0.001 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543