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 3d0a_1_D DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQRMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRSPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEEN 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 0.000 174.625 174.600 0.041 0.000 1.055 95 S CA 0.000 58.239 58.200 0.066 0.000 1.107 95 S CB 0.000 63.255 63.200 0.092 0.000 0.593 96 S N 1.340 117.058 115.700 0.030 0.000 2.563 96 S HA 0.293 4.758 4.470 -0.010 0.000 0.284 96 S C 0.583 175.193 174.600 0.017 0.000 1.331 96 S CA 0.055 58.267 58.200 0.021 0.000 1.047 96 S CB 0.683 63.892 63.200 0.014 0.000 0.859 96 S HN 0.589 nan 8.310 nan 0.000 0.514 97 V N 7.174 127.098 119.914 0.017 0.000 2.521 97 V HA 0.298 4.412 4.120 -0.010 0.000 0.286 97 V C -2.001 174.096 176.094 0.006 0.000 1.034 97 V CA -1.806 60.502 62.300 0.013 0.000 1.045 97 V CB 0.539 32.373 31.823 0.019 0.000 0.974 97 V HN 0.823 nan 8.190 nan 0.000 0.480 98 P HA 0.070 nan 4.420 nan 0.000 0.266 98 P C -0.321 176.981 177.300 0.005 0.000 1.195 98 P CA 0.287 63.387 63.100 0.001 0.000 0.768 98 P CB 0.394 32.092 31.700 -0.003 0.000 0.838 99 S N 1.644 117.349 115.700 0.008 0.000 2.558 99 S HA -0.055 4.409 4.470 -0.010 0.000 0.291 99 S C 0.861 175.476 174.600 0.025 0.000 1.306 99 S CA -0.013 58.195 58.200 0.013 0.000 1.056 99 S CB -0.014 63.191 63.200 0.008 0.000 0.836 99 S HN 0.570 nan 8.310 nan 0.000 0.504 100 Q N 2.613 122.430 119.800 0.028 0.000 2.172 100 Q HA 0.297 4.631 4.340 -0.010 0.000 0.217 100 Q C -0.051 175.985 176.000 0.061 0.000 0.832 100 Q CA -0.490 55.337 55.803 0.040 0.000 1.010 100 Q CB -0.011 28.740 28.738 0.023 0.000 1.133 100 Q HN 0.579 nan 8.270 nan 0.000 0.489 101 K N 2.000 122.435 120.400 0.059 0.000 2.412 101 K HA 0.092 4.407 4.320 -0.010 0.000 0.284 101 K C -0.654 176.020 176.600 0.123 0.000 1.046 101 K CA 0.008 56.337 56.287 0.070 0.000 0.999 101 K CB 0.644 33.167 32.500 0.038 0.000 0.941 101 K HN 0.010 nan 8.250 nan 0.000 0.474 102 T N 4.645 119.274 114.554 0.124 0.000 2.905 102 T HA -0.067 4.278 4.350 -0.010 0.000 0.299 102 T C -0.778 174.065 174.700 0.238 0.000 1.024 102 T CA 0.555 62.748 62.100 0.155 0.000 1.151 102 T CB -0.110 68.822 68.868 0.107 0.000 0.987 102 T HN 0.605 nan 8.240 nan 0.000 0.535 103 Y N 2.344 122.699 120.300 0.092 0.000 2.325 103 Y HA 0.214 4.758 4.550 -0.010 0.000 0.336 103 Y C 0.974 176.960 175.900 0.144 0.000 1.130 103 Y CA -0.709 57.449 58.100 0.097 0.000 1.264 103 Y CB 0.710 39.225 38.460 0.092 0.000 1.128 103 Y HN 0.632 nan 8.280 nan 0.000 0.469 104 Q N 3.957 123.708 119.800 -0.081 0.000 2.119 104 Q HA 0.116 4.450 4.340 -0.010 0.000 0.201 104 Q C 1.236 177.055 176.000 -0.303 0.000 0.972 104 Q CA 1.447 57.187 55.803 -0.105 0.000 0.847 104 Q CB 0.045 28.762 28.738 -0.036 0.000 0.903 104 Q HN 1.040 nan 8.270 nan 0.000 0.433 105 G N 0.127 108.544 108.800 -0.637 0.000 2.697 105 G HA2 -0.361 3.594 3.960 -0.010 0.000 0.240 105 G HA3 -0.361 3.594 3.960 -0.010 0.000 0.240 105 G C 0.579 175.286 174.900 -0.322 0.000 1.346 105 G CA 0.377 45.057 45.100 -0.700 0.000 0.887 105 G HN 0.429 nan 8.290 nan 0.000 0.569 106 S N -1.445 114.026 115.700 -0.382 0.000 2.419 106 S HA -0.074 4.390 4.470 -0.010 0.000 0.233 106 S C 1.846 176.133 174.600 -0.522 0.000 1.016 106 S CA 2.369 60.279 58.200 -0.483 0.000 0.974 106 S CB -0.284 62.539 63.200 -0.629 0.000 0.786 106 S HN 0.829 nan 8.310 nan 0.000 0.492 107 Y N 1.786 122.034 120.300 -0.086 0.000 2.466 107 Y HA 0.450 4.994 4.550 -0.010 0.000 0.272 107 Y C 1.734 177.633 175.900 -0.003 0.000 1.169 107 Y CA -0.603 57.462 58.100 -0.059 0.000 1.285 107 Y CB -0.553 37.838 38.460 -0.116 0.000 1.078 107 Y HN 0.374 nan 8.280 nan 0.000 0.523 108 G N 1.055 109.901 108.800 0.078 0.000 2.289 108 G HA2 -0.327 3.628 3.960 -0.010 0.000 0.280 108 G HA3 -0.327 3.628 3.960 -0.010 0.000 0.280 108 G C -0.345 174.654 174.900 0.165 0.000 1.089 108 G CA -0.318 44.834 45.100 0.086 0.000 0.939 108 G HN 0.282 nan 8.290 nan 0.000 0.499 109 F N 2.036 121.982 119.950 -0.007 0.000 2.471 109 F HA 0.661 5.182 4.527 -0.010 0.000 0.365 109 F C 0.747 176.572 175.800 0.041 0.000 1.095 109 F CA -1.035 56.976 58.000 0.019 0.000 1.174 109 F CB 0.401 39.387 39.000 -0.024 0.000 1.105 109 F HN 0.311 nan 8.300 nan 0.000 0.535 110 R N 6.019 126.330 120.500 -0.314 0.000 2.807 110 R HA 0.626 4.961 4.340 -0.010 0.000 0.276 110 R C -1.215 174.844 176.300 -0.401 0.000 0.979 110 R CA -1.189 54.694 56.100 -0.361 0.000 0.928 110 R CB 2.188 32.407 30.300 -0.136 0.000 1.191 110 R HN 0.590 nan 8.270 nan 0.000 0.471 111 L N 0.422 121.429 121.223 -0.360 0.000 2.360 111 L HA 0.711 5.045 4.340 -0.010 0.000 0.271 111 L C 0.566 177.224 176.870 -0.352 0.000 1.057 111 L CA -0.623 54.021 54.840 -0.328 0.000 0.803 111 L CB 1.764 43.593 42.059 -0.383 0.000 1.207 111 L HN 0.780 nan 8.230 nan 0.000 0.445 112 G N 0.702 109.229 108.800 -0.455 0.000 2.660 112 G HA2 0.742 4.696 3.960 -0.010 0.000 0.294 112 G HA3 0.742 4.696 3.960 -0.010 0.000 0.294 112 G C -1.744 172.657 174.900 -0.832 0.000 1.369 112 G CA -0.334 44.500 45.100 -0.443 0.000 0.912 112 G HN 0.276 nan 8.290 nan 0.000 0.479 113 F N -0.381 119.438 119.950 -0.218 0.000 2.588 113 F HA 0.515 5.037 4.527 -0.009 0.000 0.310 113 F C 0.415 176.186 175.800 -0.048 0.000 1.082 113 F CA -0.914 56.944 58.000 -0.236 0.000 0.929 113 F CB 1.968 40.585 39.000 -0.639 0.000 1.254 113 F HN 0.203 nan 8.300 nan 0.000 0.455 114 L N 1.561 122.895 121.223 0.186 0.000 2.473 114 L HA 0.320 4.654 4.340 -0.010 0.000 0.268 114 L C 1.021 177.994 176.870 0.172 0.000 1.215 114 L CA -0.206 54.727 54.840 0.155 0.000 0.823 114 L CB 0.104 42.240 42.059 0.128 0.000 1.099 114 L HN 0.902 nan 8.230 nan 0.000 0.483 115 H N 0.112 119.261 119.070 0.131 0.000 2.582 115 H HA 0.618 5.168 4.556 -0.010 0.000 0.345 115 H C 0.532 175.916 175.328 0.093 0.000 1.104 115 H CA -0.114 56.002 56.048 0.113 0.000 1.390 115 H CB 1.314 31.126 29.762 0.084 0.000 1.461 115 H HN 0.856 nan 8.280 nan 0.000 0.551 116 S N -0.312 115.437 115.700 0.082 0.000 2.761 116 S HA 0.589 5.053 4.470 -0.010 0.000 0.273 116 S C 1.568 176.193 174.600 0.041 0.000 1.073 116 S CA 0.979 59.218 58.200 0.065 0.000 1.048 116 S CB 0.022 63.270 63.200 0.079 0.000 0.955 116 S HN 2.383 nan 8.310 nan 0.000 0.500 117 G N 0.186 109.004 108.800 0.031 0.000 2.483 117 G HA2 0.280 4.234 3.960 -0.010 0.000 0.521 117 G HA3 0.280 4.234 3.960 -0.010 0.000 0.521 117 G C 0.111 175.001 174.900 -0.017 0.000 1.278 117 G CA 0.612 45.716 45.100 0.006 0.000 0.965 117 G HN 1.271 nan 8.290 nan 0.000 0.504 118 T N -2.126 112.408 114.554 -0.033 0.000 3.288 118 T HA 0.719 5.063 4.350 -0.010 0.000 0.293 118 T C 0.964 175.637 174.700 -0.045 0.000 1.008 118 T CA 1.346 63.410 62.100 -0.060 0.000 0.929 118 T CB 0.453 69.267 68.868 -0.089 0.000 1.152 118 T HN 2.315 nan 8.240 nan 0.000 0.517 119 A N 2.057 124.863 122.820 -0.023 0.000 2.598 119 A HA 0.135 4.449 4.320 -0.010 0.000 0.239 119 A C 1.763 179.336 177.584 -0.019 0.000 1.032 119 A CA 0.508 52.536 52.037 -0.015 0.000 0.760 119 A CB 0.023 19.021 19.000 -0.003 0.000 0.946 119 A HN 0.629 nan 8.150 nan 0.000 0.512 120 K N 1.421 121.810 120.400 -0.018 0.000 2.077 120 K HA -0.186 4.128 4.320 -0.010 0.000 0.213 120 K C 0.795 177.389 176.600 -0.009 0.000 1.051 120 K CA 2.201 58.477 56.287 -0.019 0.000 0.929 120 K CB -0.125 32.368 32.500 -0.011 0.000 0.715 120 K HN 0.619 nan 8.250 nan 0.000 0.451 121 S N 0.456 116.158 115.700 0.003 0.000 2.581 121 S HA 0.142 4.606 4.470 -0.010 0.000 0.245 121 S C -0.604 174.010 174.600 0.023 0.000 1.115 121 S CA -0.559 57.651 58.200 0.017 0.000 1.093 121 S CB 1.024 64.237 63.200 0.021 0.000 0.853 121 S HN 0.227 nan 8.310 nan 0.000 0.479 122 V N 3.508 123.433 119.914 0.018 0.000 2.814 122 V HA -0.024 4.090 4.120 -0.010 0.000 0.307 122 V C 1.781 177.902 176.094 0.045 0.000 1.089 122 V CA 1.345 63.661 62.300 0.027 0.000 1.212 122 V CB 0.957 32.793 31.823 0.022 0.000 0.912 122 V HN 0.759 nan 8.190 nan 0.000 0.497 123 T N 2.434 117.018 114.554 0.049 0.000 2.915 123 T HA -0.043 4.301 4.350 -0.010 0.000 0.269 123 T C 0.615 175.366 174.700 0.086 0.000 1.071 123 T CA 0.890 63.027 62.100 0.062 0.000 1.132 123 T CB -0.269 68.629 68.868 0.050 0.000 0.878 123 T HN 0.830 nan 8.240 nan 0.000 0.479 124 C N 0.915 120.270 119.300 0.093 0.000 2.989 124 C HA 0.660 5.114 4.460 -0.010 0.000 0.397 124 C C -0.955 174.112 174.990 0.129 0.000 1.022 124 C CA -0.313 58.781 59.018 0.125 0.000 1.232 124 C CB 0.902 28.723 27.740 0.135 0.000 1.638 124 C HN 0.564 nan 8.230 nan 0.000 0.534 125 T N 4.314 118.964 114.554 0.161 0.000 2.993 125 T HA 0.574 4.918 4.350 -0.010 0.000 0.312 125 T C -1.796 173.033 174.700 0.216 0.000 1.115 125 T CA -0.195 61.997 62.100 0.153 0.000 1.027 125 T CB 1.179 70.089 68.868 0.069 0.000 1.116 125 T HN 0.767 nan 8.240 nan 0.000 0.464 126 Y N 3.432 123.750 120.300 0.030 0.000 2.360 126 Y HA 0.664 5.208 4.550 -0.010 0.000 0.337 126 Y C -0.060 175.830 175.900 -0.017 0.000 1.039 126 Y CA -0.625 57.429 58.100 -0.077 0.000 1.109 126 Y CB 1.682 39.980 38.460 -0.269 0.000 1.201 126 Y HN 0.555 nan 8.280 nan 0.000 0.458 127 S N 7.888 123.154 115.700 -0.722 0.000 2.520 127 S HA 0.396 4.860 4.470 -0.010 0.000 0.324 127 S C -2.191 171.887 174.600 -0.870 0.000 1.069 127 S CA -1.744 56.133 58.200 -0.537 0.000 1.121 127 S CB 1.082 64.198 63.200 -0.140 0.000 0.971 127 S HN 0.635 nan 8.310 nan 0.000 0.463 128 P HA -0.026 nan 4.420 nan 0.000 0.217 128 P C 1.432 178.656 177.300 -0.126 0.000 1.150 128 P CA 1.269 64.253 63.100 -0.193 0.000 0.832 128 P CB 0.077 31.797 31.700 0.034 0.000 0.787 129 A N -0.612 122.139 122.820 -0.115 0.000 1.940 129 A HA -0.145 4.170 4.320 -0.010 0.000 0.219 129 A C 2.010 179.556 177.584 -0.064 0.000 1.176 129 A CA 1.548 53.546 52.037 -0.065 0.000 0.631 129 A CB -1.552 17.416 19.000 -0.053 0.000 0.814 129 A HN 0.172 nan 8.150 nan 0.000 0.446 130 L N -1.453 119.708 121.223 -0.104 0.000 2.585 130 L HA 0.115 4.450 4.340 -0.010 0.000 0.226 130 L C 0.729 177.541 176.870 -0.096 0.000 1.113 130 L CA 0.246 55.043 54.840 -0.071 0.000 0.876 130 L CB -0.406 41.644 42.059 -0.015 0.000 1.072 130 L HN 0.491 nan 8.230 nan 0.000 0.468 131 N N 2.124 120.731 118.700 -0.155 0.000 2.686 131 N HA -0.272 4.462 4.740 -0.010 0.000 0.261 131 N C -0.268 175.204 175.510 -0.064 0.000 1.001 131 N CA 0.825 53.835 53.050 -0.066 0.000 0.764 131 N CB -0.620 37.934 38.487 0.113 0.000 0.898 131 N HN 0.474 nan 8.380 nan 0.000 0.544 132 K N 1.077 121.281 120.400 -0.328 0.000 2.553 132 K HA 0.327 4.642 4.320 -0.010 0.000 0.250 132 K C -0.865 175.564 176.600 -0.283 0.000 0.953 132 K CA -0.756 55.388 56.287 -0.239 0.000 0.800 132 K CB 0.879 33.207 32.500 -0.286 0.000 1.243 132 K HN 0.314 nan 8.250 nan 0.000 0.435 133 M N 4.768 124.290 119.600 -0.130 0.000 2.264 133 M HA 0.448 4.922 4.480 -0.010 0.000 0.352 133 M C -1.669 174.482 176.300 -0.249 0.000 1.173 133 M CA -0.439 54.839 55.300 -0.037 0.000 1.075 133 M CB 0.594 33.247 32.600 0.088 0.000 1.621 133 M HN 0.553 nan 8.290 nan 0.000 0.457 134 F N 4.608 124.538 119.950 -0.033 0.000 2.449 134 F HA 0.591 5.112 4.527 -0.010 0.000 0.342 134 F C -0.100 175.693 175.800 -0.013 0.000 1.127 134 F CA -0.522 57.456 58.000 -0.038 0.000 0.975 134 F CB 1.475 40.452 39.000 -0.039 0.000 1.146 134 F HN 0.807 nan 8.300 nan 0.000 0.444 135 C N 0.844 120.208 119.300 0.105 0.000 3.241 135 C HA 0.681 5.136 4.460 -0.010 0.000 0.312 135 C C -0.940 174.099 174.990 0.081 0.000 1.350 135 C CA -1.108 57.968 59.018 0.096 0.000 1.415 135 C CB 1.398 29.194 27.740 0.092 0.000 1.770 135 C HN 0.820 nan 8.230 nan 0.000 0.466 136 Q N 0.780 120.636 119.800 0.093 0.000 2.227 136 Q HA 0.481 4.815 4.340 -0.010 0.000 0.245 136 Q C -0.315 175.742 176.000 0.095 0.000 0.926 136 Q CA -0.558 55.294 55.803 0.082 0.000 0.895 136 Q CB 1.703 30.485 28.738 0.073 0.000 1.230 136 Q HN 0.769 nan 8.270 nan 0.000 0.450 137 L N 1.582 122.850 121.223 0.075 0.000 2.578 137 L HA -0.033 4.301 4.340 -0.010 0.000 0.279 137 L C 0.508 177.416 176.870 0.064 0.000 1.227 137 L CA 1.008 55.885 54.840 0.061 0.000 0.900 137 L CB 0.115 42.177 42.059 0.005 0.000 1.144 137 L HN 1.017 nan 8.230 nan 0.000 0.496 138 A N 2.478 125.345 122.820 0.078 0.000 3.153 138 A HA -0.196 4.118 4.320 -0.010 0.000 0.265 138 A C 0.407 178.037 177.584 0.078 0.000 1.212 138 A CA 1.332 53.409 52.037 0.067 0.000 1.018 138 A CB -1.735 17.287 19.000 0.036 0.000 1.130 138 A HN 0.620 nan 8.150 nan 0.000 0.873 139 K N 0.798 121.257 120.400 0.099 0.000 2.098 139 K HA 0.510 4.824 4.320 -0.010 0.000 0.258 139 K C 0.218 176.877 176.600 0.098 0.000 0.973 139 K CA -0.170 56.166 56.287 0.082 0.000 0.898 139 K CB 0.546 33.093 32.500 0.077 0.000 1.057 139 K HN 0.313 nan 8.250 nan 0.000 0.447 140 T N 1.490 116.069 114.554 0.041 0.000 2.831 140 T HA 0.019 4.363 4.350 -0.010 0.000 0.291 140 T C 0.045 174.779 174.700 0.055 0.000 0.981 140 T CA 0.134 62.232 62.100 -0.005 0.000 1.174 140 T CB -0.403 68.355 68.868 -0.183 0.000 0.929 140 T HN 0.408 nan 8.240 nan 0.000 0.532 141 C N 7.819 127.217 119.300 0.163 0.000 2.294 141 C HA 0.394 4.848 4.460 -0.010 0.000 0.319 141 C C -2.231 172.932 174.990 0.288 0.000 1.164 141 C CA -1.859 57.319 59.018 0.266 0.000 1.497 141 C CB 0.032 28.051 27.740 0.465 0.000 2.061 141 C HN 0.627 nan 8.230 nan 0.000 0.438 142 P HA 0.334 nan 4.420 nan 0.000 0.276 142 P C -0.677 176.759 177.300 0.227 0.000 1.235 142 P CA 0.082 63.335 63.100 0.256 0.000 0.772 142 P CB 0.787 32.598 31.700 0.185 0.000 0.871 143 V N 4.543 124.566 119.914 0.181 0.000 2.531 143 V HA 0.286 4.400 4.120 -0.010 0.000 0.301 143 V C -0.007 176.039 176.094 -0.080 0.000 1.034 143 V CA -0.593 61.706 62.300 -0.002 0.000 0.865 143 V CB 1.665 33.626 31.823 0.230 0.000 0.995 143 V HN 0.450 nan 8.190 nan 0.000 0.424 144 Q N 4.339 124.003 119.800 -0.226 0.000 2.241 144 Q HA 0.661 4.996 4.340 -0.010 0.000 0.254 144 Q C -1.160 174.806 176.000 -0.056 0.000 0.917 144 Q CA -0.473 55.253 55.803 -0.129 0.000 0.919 144 Q CB 2.185 30.924 28.738 0.001 0.000 1.237 144 Q HN 0.598 nan 8.270 nan 0.000 0.434 145 L N 2.280 123.476 121.223 -0.044 0.000 2.272 145 L HA 0.458 4.792 4.340 -0.010 0.000 0.289 145 L C -1.038 175.837 176.870 0.008 0.000 1.032 145 L CA -0.623 54.313 54.840 0.160 0.000 0.810 145 L CB 0.514 42.768 42.059 0.325 0.000 1.205 145 L HN 0.517 nan 8.230 nan 0.000 0.422 146 W N 3.884 125.220 121.300 0.060 0.000 2.475 146 W HA 0.620 5.274 4.660 -0.010 0.000 0.317 146 W C -0.363 176.232 176.519 0.127 0.000 1.046 146 W CA -0.704 56.672 57.345 0.052 0.000 1.215 146 W CB 1.894 31.333 29.460 -0.035 0.000 1.335 146 W HN 0.207 nan 8.180 nan 0.000 0.471 147 V N -0.268 119.826 119.914 0.299 0.000 2.823 147 V HA 0.499 4.613 4.120 -0.010 0.000 0.312 147 V C 0.100 176.312 176.094 0.198 0.000 1.072 147 V CA -0.785 61.659 62.300 0.241 0.000 0.937 147 V CB 2.425 34.339 31.823 0.151 0.000 1.013 147 V HN 0.534 nan 8.190 nan 0.000 0.430 148 D N 1.835 122.337 120.400 0.169 0.000 2.194 148 D HA 0.079 4.713 4.640 -0.010 0.000 0.204 148 D C 1.042 177.413 176.300 0.118 0.000 0.964 148 D CA 1.771 55.849 54.000 0.130 0.000 0.846 148 D CB 0.540 41.397 40.800 0.094 0.000 0.962 148 D HN 0.898 nan 8.370 nan 0.000 0.490 149 S N -1.280 114.508 115.700 0.148 0.000 2.595 149 S HA 0.462 4.926 4.470 -0.010 0.000 0.281 149 S C -0.502 174.179 174.600 0.135 0.000 1.117 149 S CA -0.831 57.458 58.200 0.147 0.000 0.873 149 S CB 2.156 65.453 63.200 0.163 0.000 1.108 149 S HN -0.163 nan 8.310 nan 0.000 0.477 150 T N 3.931 118.516 114.554 0.052 0.000 2.761 150 T HA 0.440 4.785 4.350 -0.010 0.000 0.296 150 T C -2.521 171.964 174.700 -0.359 0.000 0.934 150 T CA -0.626 61.425 62.100 -0.081 0.000 1.091 150 T CB 0.310 69.178 68.868 0.001 0.000 0.896 150 T HN 0.477 nan 8.240 nan 0.000 0.515 151 P HA 0.133 nan 4.420 nan 0.000 0.266 151 P C -2.196 174.801 177.300 -0.505 0.000 1.195 151 P CA -1.163 61.228 63.100 -1.182 0.000 0.768 151 P CB -0.316 30.654 31.700 -1.216 0.000 0.838 152 P HA 0.111 nan 4.420 nan 0.000 0.271 152 P C -2.394 174.849 177.300 -0.095 0.000 1.244 152 P CA -1.312 61.702 63.100 -0.143 0.000 0.793 152 P CB -1.050 30.604 31.700 -0.076 0.000 0.984 153 P HA 0.009 nan 4.420 nan 0.000 0.265 153 P C 0.892 178.174 177.300 -0.030 0.000 1.193 153 P CA 1.001 64.085 63.100 -0.026 0.000 0.765 153 P CB -0.065 31.622 31.700 -0.022 0.000 0.823 154 G N 1.737 110.524 108.800 -0.022 0.000 2.213 154 G HA2 -0.205 3.750 3.960 -0.010 0.000 0.236 154 G HA3 -0.205 3.750 3.960 -0.010 0.000 0.236 154 G C 0.322 175.202 174.900 -0.032 0.000 0.991 154 G CA 0.073 45.158 45.100 -0.025 0.000 0.629 154 G HN 0.646 nan 8.290 nan 0.000 0.517 155 T N 2.563 117.089 114.554 -0.047 0.000 2.928 155 T HA 0.480 4.824 4.350 -0.010 0.000 0.305 155 T C 0.701 175.387 174.700 -0.023 0.000 1.035 155 T CA 0.371 62.423 62.100 -0.081 0.000 1.145 155 T CB 0.800 69.542 68.868 -0.210 0.000 0.963 155 T HN 0.461 nan 8.240 nan 0.000 0.545 156 R N 1.236 121.708 120.500 -0.047 0.000 2.892 156 R HA 0.723 5.057 4.340 -0.010 0.000 0.265 156 R C -1.371 174.910 176.300 -0.032 0.000 1.025 156 R CA -0.952 55.136 56.100 -0.021 0.000 0.982 156 R CB 1.954 32.239 30.300 -0.026 0.000 1.185 156 R HN 0.342 nan 8.270 nan 0.000 0.484 157 V N 1.877 121.792 119.914 0.002 0.000 2.443 157 V HA 0.428 4.542 4.120 -0.010 0.000 0.293 157 V C -0.278 175.854 176.094 0.063 0.000 1.021 157 V CA -0.786 61.530 62.300 0.027 0.000 0.848 157 V CB 1.636 33.511 31.823 0.086 0.000 0.998 157 V HN 0.614 nan 8.190 nan 0.000 0.424 158 R N 3.248 123.789 120.500 0.068 0.000 2.589 158 R HA 0.862 5.196 4.340 -0.010 0.000 0.293 158 R C -0.629 175.732 176.300 0.102 0.000 0.963 158 R CA -0.356 55.787 56.100 0.071 0.000 0.905 158 R CB 1.866 32.188 30.300 0.037 0.000 1.144 158 R HN 0.815 nan 8.270 nan 0.000 0.459 159 A N 4.948 127.812 122.820 0.073 0.000 2.355 159 A HA 0.616 4.930 4.320 -0.010 0.000 0.317 159 A C -1.066 176.496 177.584 -0.037 0.000 1.094 159 A CA -0.780 51.244 52.037 -0.022 0.000 0.764 159 A CB 1.518 20.378 19.000 -0.232 0.000 1.230 159 A HN 0.801 nan 8.150 nan 0.000 0.448 160 M N 2.654 122.218 119.600 -0.060 0.000 2.378 160 M HA 0.688 5.162 4.480 -0.010 0.000 0.289 160 M C -1.010 175.230 176.300 -0.100 0.000 1.136 160 M CA -0.522 54.746 55.300 -0.053 0.000 0.917 160 M CB 1.976 34.560 32.600 -0.026 0.000 1.669 160 M HN 0.927 nan 8.290 nan 0.000 0.461 161 A N 5.020 127.775 122.820 -0.108 0.000 2.306 161 A HA 0.835 5.149 4.320 -0.010 0.000 0.314 161 A C -0.752 176.714 177.584 -0.196 0.000 1.164 161 A CA -0.758 51.188 52.037 -0.152 0.000 0.822 161 A CB 0.464 19.386 19.000 -0.130 0.000 1.130 161 A HN 0.923 nan 8.150 nan 0.000 0.496 162 I N -1.880 118.562 120.570 -0.214 0.000 2.828 162 I HA 0.617 4.781 4.170 -0.010 0.000 0.302 162 I C -1.314 174.647 176.117 -0.260 0.000 1.101 162 I CA -1.131 60.041 61.300 -0.212 0.000 1.031 162 I CB 1.548 39.493 38.000 -0.091 0.000 1.231 162 I HN 0.541 nan 8.210 nan 0.000 0.427 163 Y N 2.894 123.173 120.300 -0.036 0.000 2.526 163 Y HA 0.128 4.676 4.550 -0.002 0.000 0.330 163 Y C 1.525 177.405 175.900 -0.033 0.000 1.156 163 Y CA 0.066 58.147 58.100 -0.033 0.000 1.419 163 Y CB 0.761 39.206 38.460 -0.026 0.000 1.250 163 Y HN 0.669 nan 8.280 nan 0.000 0.540 164 K N 1.778 122.257 120.400 0.132 0.000 2.057 164 K HA -0.133 4.182 4.320 -0.010 0.000 0.206 164 K C -0.088 176.548 176.600 0.059 0.000 1.050 164 K CA 1.045 57.368 56.287 0.061 0.000 0.935 164 K CB 0.115 32.635 32.500 0.033 0.000 0.715 164 K HN 0.741 nan 8.250 nan 0.000 0.439 165 Q N 0.390 120.231 119.800 0.068 0.000 2.327 165 Q HA 0.016 4.350 4.340 -0.010 0.000 0.254 165 Q C 1.065 177.078 176.000 0.021 0.000 0.952 165 Q CA -0.044 55.774 55.803 0.025 0.000 0.884 165 Q CB 1.651 30.386 28.738 -0.006 0.000 1.224 165 Q HN 0.301 nan 8.270 nan 0.000 0.422 166 S N 1.871 117.576 115.700 0.009 0.000 2.399 166 S HA -0.242 4.222 4.470 -0.010 0.000 0.231 166 S C 1.428 176.027 174.600 -0.003 0.000 1.022 166 S CA 1.074 59.279 58.200 0.008 0.000 0.983 166 S CB -0.045 63.158 63.200 0.004 0.000 0.803 166 S HN 0.632 nan 8.310 nan 0.000 0.480 167 Q N 0.636 120.424 119.800 -0.020 0.000 2.226 167 Q HA 0.051 4.385 4.340 -0.010 0.000 0.204 167 Q C 1.800 177.766 176.000 -0.057 0.000 0.975 167 Q CA 0.941 56.721 55.803 -0.037 0.000 0.866 167 Q CB -0.065 28.644 28.738 -0.048 0.000 0.915 167 Q HN 0.612 nan 8.270 nan 0.000 0.440 168 R N -0.102 120.354 120.500 -0.073 0.000 2.437 168 R HA 0.157 4.491 4.340 -0.010 0.000 0.257 168 R C 2.097 178.430 176.300 0.055 0.000 0.927 168 R CA -0.048 55.982 56.100 -0.117 0.000 1.078 168 R CB 0.105 30.140 30.300 -0.443 0.000 1.161 168 R HN 0.320 nan 8.270 nan 0.000 0.529 169 M N 0.139 119.780 119.600 0.068 0.000 2.202 169 M HA -0.101 4.373 4.480 -0.010 0.000 0.262 169 M C 1.727 178.080 176.300 0.088 0.000 1.063 169 M CA 2.248 57.606 55.300 0.098 0.000 1.097 169 M CB -0.744 31.888 32.600 0.054 0.000 1.382 169 M HN -0.105 nan 8.290 nan 0.000 0.413 170 T N -2.206 112.385 114.554 0.063 0.000 3.113 170 T HA 0.130 4.474 4.350 -0.010 0.000 0.256 170 T C 0.494 175.236 174.700 0.070 0.000 1.131 170 T CA 0.078 62.210 62.100 0.053 0.000 1.074 170 T CB -0.250 68.638 68.868 0.034 0.000 0.944 170 T HN 0.618 nan 8.240 nan 0.000 0.516 171 E N 1.182 121.452 120.200 0.116 0.000 2.227 171 E HA 0.404 4.749 4.350 -0.010 0.000 0.282 171 E C -0.776 175.921 176.600 0.161 0.000 1.015 171 E CA -0.678 55.805 56.400 0.138 0.000 0.823 171 E CB 1.422 31.209 29.700 0.146 0.000 1.081 171 E HN 0.082 nan 8.360 nan 0.000 0.396 172 V N 4.664 124.614 119.914 0.060 0.000 2.529 172 V HA -0.027 4.087 4.120 -0.010 0.000 0.292 172 V C 0.150 176.211 176.094 -0.055 0.000 1.028 172 V CA -0.197 62.066 62.300 -0.062 0.000 1.074 172 V CB 0.933 32.666 31.823 -0.151 0.000 0.958 172 V HN 0.451 nan 8.190 nan 0.000 0.481 173 V N 7.913 127.695 119.914 -0.220 0.000 2.439 173 V HA 0.345 4.460 4.120 -0.010 0.000 0.271 173 V C 0.535 176.546 176.094 -0.138 0.000 1.040 173 V CA 0.012 62.138 62.300 -0.291 0.000 1.002 173 V CB 0.058 31.577 31.823 -0.507 0.000 1.000 173 V HN 1.067 nan 8.190 nan 0.000 0.477 174 R N 4.122 124.622 120.500 -0.000 0.000 2.831 174 R HA 0.698 5.032 4.340 -0.010 0.000 0.266 174 R C -0.711 175.664 176.300 0.126 0.000 1.051 174 R CA -1.225 54.933 56.100 0.097 0.000 0.943 174 R CB 1.741 32.117 30.300 0.126 0.000 1.228 174 R HN 0.412 nan 8.270 nan 0.000 0.467 175 R N 0.300 120.887 120.500 0.145 0.000 2.641 175 R HA 0.173 4.507 4.340 -0.010 0.000 0.269 175 R C 0.402 176.790 176.300 0.148 0.000 1.074 175 R CA -0.204 55.982 56.100 0.144 0.000 1.133 175 R CB 0.417 30.796 30.300 0.132 0.000 1.029 175 R HN 0.800 nan 8.270 nan 0.000 0.488 176 C N 1.290 120.696 119.300 0.176 0.000 2.705 176 C HA 0.186 4.640 4.460 -0.010 0.000 0.382 176 C C -1.135 173.929 174.990 0.123 0.000 1.322 176 C CA -1.528 57.581 59.018 0.153 0.000 2.290 176 C CB 0.342 28.189 27.740 0.179 0.000 2.650 176 C HN 0.615 nan 8.230 nan 0.000 0.695 177 P HA -0.146 nan 4.420 nan 0.000 0.218 177 P C 1.379 178.723 177.300 0.074 0.000 1.148 177 P CA 2.105 65.250 63.100 0.075 0.000 0.822 177 P CB -0.293 31.444 31.700 0.061 0.000 0.784 178 H N -0.819 118.234 119.070 -0.028 0.000 2.299 178 H HA -0.110 4.440 4.556 -0.010 0.000 0.302 178 H C 1.887 177.163 175.328 -0.086 0.000 1.078 178 H CA 1.934 57.922 56.048 -0.100 0.000 1.323 178 H CB -0.941 28.691 29.762 -0.217 0.000 1.381 178 H HN 0.205 nan 8.280 nan 0.000 0.498 179 H N -0.392 118.570 119.070 -0.180 0.000 2.423 179 H HA -0.055 4.495 4.556 -0.010 0.000 0.297 179 H C 2.189 177.438 175.328 -0.131 0.000 1.075 179 H CA 1.066 56.977 56.048 -0.229 0.000 1.342 179 H CB 0.137 29.867 29.762 -0.053 0.000 1.395 179 H HN 0.562 nan 8.280 nan 0.000 0.530 180 E N 1.288 121.521 120.200 0.054 0.000 2.209 180 E HA -0.188 4.157 4.350 -0.010 0.000 0.196 180 E C 1.430 178.025 176.600 -0.008 0.000 0.993 180 E CA 0.839 57.260 56.400 0.034 0.000 0.819 180 E CB 0.139 29.871 29.700 0.053 0.000 0.745 180 E HN 0.447 nan 8.360 nan 0.000 0.477 181 R N -0.680 119.791 120.500 -0.048 0.000 2.362 181 R HA 0.201 4.535 4.340 -0.010 0.000 0.227 181 R C 0.236 176.493 176.300 -0.072 0.000 0.905 181 R CA -0.479 55.595 56.100 -0.045 0.000 1.067 181 R CB 0.375 30.665 30.300 -0.017 0.000 1.078 181 R HN 0.094 nan 8.270 nan 0.000 0.516 182 C N 0.703 119.931 119.300 -0.121 0.000 2.649 182 C HA 0.324 4.778 4.460 -0.010 0.000 0.377 182 C C 1.533 176.500 174.990 -0.039 0.000 1.321 182 C CA -0.169 58.788 59.018 -0.103 0.000 2.368 182 C CB 0.843 28.514 27.740 -0.116 0.000 2.597 182 C HN 0.556 nan 8.230 nan 0.000 0.678 183 S N 0.959 116.648 115.700 -0.019 0.000 3.729 183 S HA 0.351 4.815 4.470 -0.010 0.000 0.235 183 S C 0.548 175.145 174.600 -0.005 0.000 1.367 183 S CA -0.218 57.976 58.200 -0.010 0.000 0.907 183 S CB -0.220 nan 63.200 nan 0.000 1.471 183 S HN 0.848 nan 8.310 nan 0.000 0.476 184 D N -0.430 119.963 120.400 -0.011 0.000 2.556 184 D HA 0.102 4.736 4.640 -0.010 0.000 0.237 184 D C 0.413 176.701 176.300 -0.021 0.000 1.296 184 D CA -0.128 53.868 54.000 -0.006 0.000 0.807 184 D CB -0.581 40.224 40.800 0.007 0.000 1.084 184 D HN 0.258 nan 8.370 nan 0.000 0.510 185 S N 1.016 116.695 115.700 -0.035 0.000 2.571 185 S HA -0.041 4.423 4.470 -0.010 0.000 0.298 185 S C 0.752 175.325 174.600 -0.046 0.000 1.280 185 S CA 0.528 58.694 58.200 -0.057 0.000 1.052 185 S CB 0.464 63.628 63.200 -0.059 0.000 0.799 185 S HN 0.349 nan 8.310 nan 0.000 0.501 186 D N 2.200 122.564 120.400 -0.060 0.000 2.388 186 D HA 0.235 4.869 4.640 -0.010 0.000 0.221 186 D C 1.271 177.548 176.300 -0.038 0.000 1.133 186 D CA 0.504 54.482 54.000 -0.035 0.000 0.831 186 D CB -0.542 40.246 40.800 -0.020 0.000 0.962 186 D HN 0.911 nan 8.370 nan 0.000 0.502 187 G N 0.241 109.007 108.800 -0.056 0.000 2.253 187 G HA2 -0.318 3.637 3.960 -0.010 0.000 0.251 187 G HA3 -0.318 3.637 3.960 -0.010 0.000 0.251 187 G C 0.819 175.679 174.900 -0.067 0.000 0.998 187 G CA 0.542 45.611 45.100 -0.051 0.000 0.621 187 G HN 0.425 nan 8.290 nan 0.000 0.524 188 L N -0.284 120.881 121.223 -0.097 0.000 2.663 188 L HA 0.617 4.952 4.340 -0.010 0.000 0.218 188 L C 1.686 178.341 176.870 -0.359 0.000 1.043 188 L CA 0.541 55.324 54.840 -0.094 0.000 0.876 188 L CB -0.013 42.081 42.059 0.059 0.000 1.263 188 L HN 0.380 nan 8.230 nan 0.000 0.486 189 A N 1.370 123.830 122.820 -0.600 0.000 2.366 189 A HA 0.517 4.831 4.320 -0.010 0.000 0.272 189 A C -2.357 174.796 177.584 -0.718 0.000 1.135 189 A CA -1.086 50.191 52.037 -1.268 0.000 0.804 189 A CB -0.340 18.094 19.000 -0.944 0.000 1.064 189 A HN -0.074 nan 8.150 nan 0.000 0.499 190 P HA 0.140 nan 4.420 nan 0.000 0.269 190 P C -1.921 175.241 177.300 -0.230 0.000 1.215 190 P CA -1.170 61.704 63.100 -0.375 0.000 0.780 190 P CB 0.283 31.790 31.700 -0.322 0.000 0.898 191 P HA -0.114 nan 4.420 nan 0.000 0.229 191 P C 0.719 178.020 177.300 0.002 0.000 1.160 191 P CA 1.341 64.407 63.100 -0.057 0.000 0.777 191 P CB 0.134 31.811 31.700 -0.039 0.000 0.814 192 Q N -1.333 118.482 119.800 0.026 0.000 2.311 192 Q HA -0.036 4.298 4.340 -0.010 0.000 0.203 192 Q C 1.026 177.069 176.000 0.072 0.000 0.954 192 Q CA 0.619 56.460 55.803 0.064 0.000 0.885 192 Q CB -0.913 27.871 28.738 0.077 0.000 0.963 192 Q HN 0.520 nan 8.270 nan 0.000 0.471 193 H N 0.598 119.576 119.070 -0.153 0.000 2.929 193 H HA -0.021 4.529 4.556 -0.009 0.000 0.317 193 H C 0.798 176.148 175.328 0.037 0.000 1.031 193 H CA -0.312 55.698 56.048 -0.063 0.000 1.466 193 H CB 1.188 30.882 29.762 -0.113 0.000 1.482 193 H HN 0.118 nan 8.280 nan 0.000 0.561 194 L N 5.320 126.638 121.223 0.158 0.000 2.044 194 L HA 0.037 4.371 4.340 -0.010 0.000 0.205 194 L C 0.589 177.499 176.870 0.067 0.000 1.075 194 L CA 1.588 56.497 54.840 0.114 0.000 0.747 194 L CB 0.132 42.254 42.059 0.105 0.000 0.903 194 L HN 0.471 nan 8.230 nan 0.000 0.435 195 I N 0.885 121.485 120.570 0.050 0.000 2.336 195 I HA 0.287 4.451 4.170 -0.010 0.000 0.292 195 I C 0.008 176.224 176.117 0.164 0.000 0.991 195 I CA -0.387 60.857 61.300 -0.094 0.000 1.227 195 I CB 0.990 38.853 38.000 -0.228 0.000 1.366 195 I HN 0.099 nan 8.210 nan 0.000 0.466 196 R N 4.388 124.975 120.500 0.145 0.000 2.873 196 R HA 0.772 5.106 4.340 -0.010 0.000 0.264 196 R C -1.223 175.230 176.300 0.255 0.000 1.026 196 R CA -1.018 55.261 56.100 0.297 0.000 1.002 196 R CB 2.572 32.986 30.300 0.189 0.000 1.174 196 R HN 0.301 nan 8.270 nan 0.000 0.488 197 V N 2.001 122.038 119.914 0.204 0.000 2.459 197 V HA 0.193 4.308 4.120 -0.010 0.000 0.295 197 V C -0.051 176.071 176.094 0.047 0.000 1.029 197 V CA -0.668 61.651 62.300 0.030 0.000 0.874 197 V CB 1.506 33.264 31.823 -0.108 0.000 0.985 197 V HN 0.798 nan 8.190 nan 0.000 0.438 198 E N 2.888 123.105 120.200 0.029 0.000 2.227 198 E HA 0.671 5.015 4.350 -0.010 0.000 0.268 198 E C 0.744 177.350 176.600 0.010 0.000 0.990 198 E CA -0.299 56.128 56.400 0.045 0.000 0.856 198 E CB 1.550 31.295 29.700 0.076 0.000 1.159 198 E HN 0.950 nan 8.360 nan 0.000 0.401 199 G N 1.643 110.448 108.800 0.008 0.000 2.143 199 G HA2 -0.268 3.687 3.960 -0.010 0.000 0.248 199 G HA3 -0.268 3.687 3.960 -0.010 0.000 0.248 199 G C -0.331 174.532 174.900 -0.061 0.000 0.991 199 G CA 0.304 45.393 45.100 -0.019 0.000 0.689 199 G HN 0.600 nan 8.290 nan 0.000 0.522 200 N N -0.375 118.293 118.700 -0.053 0.000 2.594 200 N HA 0.336 5.070 4.740 -0.010 0.000 0.280 200 N C 0.987 176.470 175.510 -0.045 0.000 1.156 200 N CA -0.625 52.382 53.050 -0.072 0.000 0.831 200 N CB 1.028 39.449 38.487 -0.111 0.000 1.379 200 N HN 0.021 nan 8.380 nan 0.000 0.536 201 L N 2.273 123.472 121.223 -0.039 0.000 2.610 201 L HA 0.127 4.462 4.340 -0.010 0.000 0.232 201 L C 1.414 178.267 176.870 -0.028 0.000 1.149 201 L CA 0.657 55.483 54.840 -0.024 0.000 0.872 201 L CB 0.126 42.172 42.059 -0.022 0.000 0.992 201 L HN 0.270 nan 8.230 nan 0.000 0.447 202 R N -1.033 119.440 120.500 -0.046 0.000 2.427 202 R HA 0.130 4.464 4.340 -0.010 0.000 0.262 202 R C 0.326 176.588 176.300 -0.064 0.000 0.943 202 R CA -0.247 55.823 56.100 -0.050 0.000 1.081 202 R CB 0.474 30.738 30.300 -0.059 0.000 1.166 202 R HN 0.021 nan 8.270 nan 0.000 0.534 203 V N 1.362 121.234 119.914 -0.070 0.000 2.872 203 V HA 0.007 4.122 4.120 -0.010 0.000 0.307 203 V C -0.124 175.894 176.094 -0.126 0.000 1.072 203 V CA 0.442 62.665 62.300 -0.128 0.000 1.148 203 V CB 1.102 32.843 31.823 -0.136 0.000 0.954 203 V HN 0.271 nan 8.190 nan 0.000 0.490 204 E N 3.933 123.992 120.200 -0.235 0.000 2.314 204 E HA 0.438 4.782 4.350 -0.010 0.000 0.272 204 E C -1.999 174.393 176.600 -0.347 0.000 0.884 204 E CA -0.555 55.750 56.400 -0.159 0.000 0.753 204 E CB 2.379 32.035 29.700 -0.074 0.000 1.213 204 E HN 0.707 nan 8.360 nan 0.000 0.432 205 Y N 1.479 121.745 120.300 -0.057 0.000 2.335 205 Y HA 0.398 4.942 4.550 -0.010 0.000 0.338 205 Y C -0.508 175.397 175.900 0.007 0.000 0.977 205 Y CA -0.903 57.148 58.100 -0.081 0.000 1.114 205 Y CB 1.254 39.496 38.460 -0.363 0.000 1.182 205 Y HN 0.320 nan 8.280 nan 0.000 0.463 206 L N 4.349 125.714 121.223 0.236 0.000 2.307 206 L HA 0.506 4.840 4.340 -0.010 0.000 0.284 206 L C -0.910 176.151 176.870 0.318 0.000 1.023 206 L CA -0.356 54.607 54.840 0.206 0.000 0.810 206 L CB 1.193 43.323 42.059 0.117 0.000 1.231 206 L HN 0.563 nan 8.230 nan 0.000 0.423 207 D N 4.026 124.574 120.400 0.248 0.000 2.460 207 D HA 0.116 4.750 4.640 -0.010 0.000 0.232 207 D C -1.024 175.348 176.300 0.120 0.000 1.079 207 D CA -0.213 53.945 54.000 0.263 0.000 0.864 207 D CB 1.302 42.258 40.800 0.261 0.000 1.048 207 D HN 0.565 nan 8.370 nan 0.000 0.523 208 D N 2.086 122.521 120.400 0.059 0.000 2.417 208 D HA -0.023 4.612 4.640 -0.010 0.000 0.250 208 D C 1.122 177.271 176.300 -0.252 0.000 1.166 208 D CA -0.182 53.777 54.000 -0.068 0.000 0.881 208 D CB 0.942 41.698 40.800 -0.073 0.000 1.164 208 D HN 0.108 nan 8.370 nan 0.000 0.467 209 R N 3.210 123.565 120.500 -0.242 0.000 2.235 209 R HA -0.007 4.327 4.340 -0.010 0.000 0.213 209 R C 0.905 176.838 176.300 -0.611 0.000 1.059 209 R CA 0.512 56.396 56.100 -0.360 0.000 0.997 209 R CB -0.122 30.086 30.300 -0.153 0.000 0.884 209 R HN 0.549 nan 8.270 nan 0.000 0.462 210 N N -0.776 117.638 118.700 -0.478 0.000 2.454 210 N HA -0.041 4.693 4.740 -0.010 0.000 0.177 210 N C 1.405 176.681 175.510 -0.390 0.000 1.049 210 N CA 1.402 54.229 53.050 -0.372 0.000 0.887 210 N CB 0.297 38.683 38.487 -0.169 0.000 1.095 210 N HN 0.270 nan 8.380 nan 0.000 0.446 211 T N -2.855 111.481 114.554 -0.362 0.000 2.985 211 T HA 0.191 4.535 4.350 -0.010 0.000 0.254 211 T C 0.439 175.155 174.700 0.027 0.000 1.021 211 T CA -0.247 61.784 62.100 -0.114 0.000 0.957 211 T CB -0.231 68.609 68.868 -0.048 0.000 1.047 211 T HN 0.045 nan 8.240 nan 0.000 0.511 212 F N 0.796 120.748 119.950 0.002 0.000 3.021 212 F HA -0.198 4.324 4.527 -0.008 0.000 0.294 212 F C 0.654 176.409 175.800 -0.075 0.000 0.761 212 F CA 0.153 58.152 58.000 -0.002 0.000 1.102 212 F CB -2.184 36.813 39.000 -0.005 0.000 1.380 212 F HN 0.236 nan 8.300 nan 0.000 0.387 213 R N -0.160 120.345 120.500 0.009 0.000 2.490 213 R HA 0.478 4.812 4.340 -0.010 0.000 0.278 213 R C 0.082 176.369 176.300 -0.022 0.000 1.069 213 R CA -0.422 55.622 56.100 -0.092 0.000 1.080 213 R CB 0.547 30.810 30.300 -0.062 0.000 1.030 213 R HN 0.347 nan 8.270 nan 0.000 0.491 214 H N -0.301 118.712 119.070 -0.094 0.000 2.472 214 H HA 0.379 4.930 4.556 -0.009 0.000 0.335 214 H C -0.162 175.140 175.328 -0.042 0.000 1.136 214 H CA -0.667 55.275 56.048 -0.176 0.000 1.264 214 H CB 1.659 31.050 29.762 -0.618 0.000 1.486 214 H HN 0.657 nan 8.280 nan 0.000 0.517 215 S N 1.302 117.143 115.700 0.235 0.000 2.625 215 S HA 0.519 4.983 4.470 -0.010 0.000 0.271 215 S C -1.440 173.266 174.600 0.177 0.000 1.161 215 S CA -0.926 57.371 58.200 0.160 0.000 0.820 215 S CB 1.874 65.121 63.200 0.079 0.000 1.137 215 S HN 0.438 nan 8.310 nan 0.000 0.470 216 V N 0.890 120.830 119.914 0.043 0.000 2.638 216 V HA 0.883 4.997 4.120 -0.010 0.000 0.306 216 V C -1.213 174.819 176.094 -0.103 0.000 1.052 216 V CA -0.454 61.732 62.300 -0.189 0.000 0.885 216 V CB 1.474 33.136 31.823 -0.269 0.000 0.999 216 V HN 1.197 nan 8.190 nan 0.000 0.424 217 V N 7.404 127.213 119.914 -0.174 0.000 2.789 217 V HA 0.887 5.001 4.120 -0.010 0.000 0.311 217 V C -0.893 175.135 176.094 -0.110 0.000 1.073 217 V CA 0.171 62.423 62.300 -0.080 0.000 0.921 217 V CB 2.283 34.075 31.823 -0.050 0.000 1.009 217 V HN 1.326 nan 8.190 nan 0.000 0.426 218 V N 3.692 123.566 119.914 -0.067 0.000 3.040 218 V HA 0.823 4.937 4.120 -0.010 0.000 0.312 218 V C -2.898 173.164 176.094 -0.053 0.000 1.115 218 V CA -2.763 59.487 62.300 -0.082 0.000 0.998 218 V CB 1.835 33.592 31.823 -0.110 0.000 1.042 218 V HN 0.741 nan 8.190 nan 0.000 0.433 219 P HA 0.174 nan 4.420 nan 0.000 0.268 219 P C -1.195 176.083 177.300 -0.037 0.000 1.205 219 P CA 0.190 63.266 63.100 -0.041 0.000 0.771 219 P CB 0.016 31.681 31.700 -0.058 0.000 0.858 220 Y N 1.912 122.142 120.300 -0.118 0.000 2.442 220 Y HA 0.175 4.719 4.550 -0.010 0.000 0.330 220 Y C 0.083 175.906 175.900 -0.129 0.000 1.129 220 Y CA 0.387 58.407 58.100 -0.134 0.000 1.365 220 Y CB 0.585 38.945 38.460 -0.167 0.000 1.233 220 Y HN 0.218 nan 8.280 nan 0.000 0.529 221 E N 7.393 127.093 120.200 -0.833 0.000 2.187 221 E HA 0.355 4.699 4.350 -0.010 0.000 0.268 221 E C -2.537 173.430 176.600 -1.055 0.000 0.896 221 E CA -2.136 53.846 56.400 -0.697 0.000 0.766 221 E CB 1.548 31.006 29.700 -0.405 0.000 1.142 221 E HN 0.650 nan 8.360 nan 0.000 0.408 222 P HA 0.209 nan 4.420 nan 0.000 0.270 222 P C -2.474 174.638 177.300 -0.314 0.000 1.223 222 P CA -1.170 61.711 63.100 -0.365 0.000 0.785 222 P CB -0.281 31.351 31.700 -0.113 0.000 0.923 223 P HA 0.185 nan 4.420 nan 0.000 0.272 223 P C -0.011 177.190 177.300 -0.165 0.000 1.223 223 P CA 0.152 63.119 63.100 -0.222 0.000 0.784 223 P CB -0.097 31.467 31.700 -0.226 0.000 0.923 224 E N 1.225 121.332 120.200 -0.154 0.000 2.415 224 E HA 0.373 4.717 4.350 -0.010 0.000 0.262 224 E C 0.601 177.146 176.600 -0.092 0.000 1.038 224 E CA -0.111 56.220 56.400 -0.115 0.000 0.921 224 E CB -0.663 28.974 29.700 -0.106 0.000 0.950 224 E HN 0.648 nan 8.360 nan 0.000 0.438 225 V N 0.799 120.671 119.914 -0.070 0.000 2.584 225 V HA 0.429 4.543 4.120 -0.010 0.000 0.303 225 V C 1.915 177.980 176.094 -0.048 0.000 1.035 225 V CA 1.690 63.959 62.300 -0.052 0.000 1.172 225 V CB -0.349 31.451 31.823 -0.040 0.000 0.896 225 V HN 2.009 nan 8.190 nan 0.000 0.486 226 G N 3.043 111.818 108.800 -0.041 0.000 2.258 226 G HA2 -0.109 3.845 3.960 -0.010 0.000 0.233 226 G HA3 -0.109 3.845 3.960 -0.010 0.000 0.233 226 G C 0.682 175.555 174.900 -0.045 0.000 1.006 226 G CA 0.691 45.770 45.100 -0.034 0.000 0.620 226 G HN 2.041 nan 8.290 nan 0.000 0.511 227 S N 0.033 115.688 115.700 -0.076 0.000 2.525 227 S HA 0.578 5.042 4.470 -0.010 0.000 0.290 227 S C 0.535 175.041 174.600 -0.156 0.000 1.152 227 S CA 0.318 58.449 58.200 -0.116 0.000 1.072 227 S CB 1.372 64.486 63.200 -0.145 0.000 1.027 227 S HN 0.213 nan 8.310 nan 0.000 0.500 228 D N 1.151 121.418 120.400 -0.222 0.000 2.349 228 D HA 0.214 4.848 4.640 -0.010 0.000 0.214 228 D C 0.158 176.025 176.300 -0.722 0.000 1.063 228 D CA 0.234 54.052 54.000 -0.303 0.000 0.847 228 D CB 0.299 41.050 40.800 -0.081 0.000 0.933 228 D HN 0.627 nan 8.370 nan 0.000 0.513 229 C N -2.338 116.494 119.300 -0.780 0.000 3.288 229 C HA 0.726 5.180 4.460 -0.010 0.000 0.318 229 C C -0.455 174.222 174.990 -0.522 0.000 1.356 229 C CA -0.873 57.571 59.018 -0.956 0.000 1.359 229 C CB 1.466 28.112 27.740 -1.824 0.000 1.688 229 C HN -0.062 nan 8.230 nan 0.000 0.467 230 T N 2.336 116.645 114.554 -0.407 0.000 2.771 230 T HA 0.603 4.948 4.350 -0.010 0.000 0.281 230 T C -0.061 174.492 174.700 -0.244 0.000 0.982 230 T CA 0.117 62.035 62.100 -0.304 0.000 0.978 230 T CB 1.214 69.898 68.868 -0.307 0.000 0.930 230 T HN 0.864 nan 8.240 nan 0.000 0.447 231 T N 4.316 118.727 114.554 -0.239 0.000 2.795 231 T HA 0.579 4.923 4.350 -0.010 0.000 0.282 231 T C 0.026 174.567 174.700 -0.264 0.000 0.980 231 T CA -0.503 61.479 62.100 -0.197 0.000 1.012 231 T CB 0.489 69.265 68.868 -0.153 0.000 0.936 231 T HN 0.411 nan 8.240 nan 0.000 0.457 232 I N 2.573 123.017 120.570 -0.210 0.000 2.474 232 I HA 0.316 4.481 4.170 -0.010 0.000 0.294 232 I C -0.031 175.931 176.117 -0.257 0.000 1.005 232 I CA -0.880 60.208 61.300 -0.354 0.000 1.113 232 I CB 1.649 39.376 38.000 -0.456 0.000 1.289 232 I HN 0.645 nan 8.210 nan 0.000 0.436 233 H N 5.649 124.534 119.070 -0.309 0.000 2.641 233 H HA 0.318 4.868 4.556 -0.010 0.000 0.295 233 H C -1.150 174.047 175.328 -0.219 0.000 1.070 233 H CA -0.621 55.327 56.048 -0.167 0.000 1.257 233 H CB 0.643 30.358 29.762 -0.078 0.000 1.393 233 H HN 0.378 nan 8.280 nan 0.000 0.464 234 Y N 1.772 122.189 120.300 0.194 0.000 2.354 234 Y HA 0.174 4.719 4.550 -0.009 0.000 0.322 234 Y C 0.445 176.402 175.900 0.095 0.000 1.253 234 Y CA -0.507 57.651 58.100 0.096 0.000 1.272 234 Y CB 0.955 39.466 38.460 0.085 0.000 1.255 234 Y HN 0.590 nan 8.280 nan 0.000 0.500 235 N N 0.373 119.186 118.700 0.188 0.000 2.238 235 N HA 0.410 5.144 4.740 -0.010 0.000 0.302 235 N C -2.015 173.505 175.510 0.016 0.000 1.072 235 N CA -0.832 52.313 53.050 0.158 0.000 0.792 235 N CB 1.587 40.143 38.487 0.115 0.000 1.425 235 N HN 0.375 nan 8.380 nan 0.000 0.478 236 Y N 1.136 121.510 120.300 0.125 0.000 2.352 236 Y HA 0.345 4.888 4.550 -0.010 0.000 0.339 236 Y C 0.586 176.503 175.900 0.029 0.000 0.992 236 Y CA -0.792 57.356 58.100 0.081 0.000 1.100 236 Y CB 1.403 39.903 38.460 0.067 0.000 1.192 236 Y HN 0.428 nan 8.280 nan 0.000 0.458 237 M N 1.780 121.454 119.600 0.124 0.000 2.356 237 M HA 0.212 4.686 4.480 -0.010 0.000 0.262 237 M C -0.562 175.659 176.300 -0.131 0.000 1.097 237 M CA 0.182 55.479 55.300 -0.004 0.000 0.991 237 M CB -0.048 32.550 32.600 -0.003 0.000 1.450 237 M HN 0.573 nan 8.290 nan 0.000 0.495 238 C N 0.684 119.962 119.300 -0.036 0.000 2.888 238 C HA 0.491 4.945 4.460 -0.010 0.000 0.308 238 C C -0.356 174.656 174.990 0.036 0.000 1.213 238 C CA -0.982 58.007 59.018 -0.048 0.000 1.461 238 C CB 1.326 29.116 27.740 0.083 0.000 1.934 238 C HN 0.516 nan 8.230 nan 0.000 0.474 239 N N 1.655 120.396 118.700 0.068 0.000 2.503 239 N HA 0.151 4.885 4.740 -0.010 0.000 0.267 239 N C 0.978 176.539 175.510 0.085 0.000 1.214 239 N CA -0.102 52.997 53.050 0.081 0.000 0.959 239 N CB 0.917 39.468 38.487 0.106 0.000 1.142 239 N HN 0.664 nan 8.380 nan 0.000 0.455 240 S N -0.032 115.701 115.700 0.054 0.000 2.419 240 S HA -0.158 4.307 4.470 -0.010 0.000 0.235 240 S C 1.766 176.410 174.600 0.072 0.000 1.019 240 S CA 1.251 59.483 58.200 0.052 0.000 0.982 240 S CB -0.230 62.979 63.200 0.014 0.000 0.789 240 S HN 0.751 nan 8.310 nan 0.000 0.490 241 S N -0.400 115.344 115.700 0.073 0.000 2.562 241 S HA 0.084 4.548 4.470 -0.010 0.000 0.221 241 S C 0.707 175.356 174.600 0.082 0.000 0.975 241 S CA -0.283 57.959 58.200 0.069 0.000 0.918 241 S CB -0.773 62.464 63.200 0.061 0.000 0.772 241 S HN 0.390 nan 8.310 nan 0.000 0.531 242 C N 5.017 124.386 119.300 0.115 0.000 2.601 242 C HA 0.207 4.661 4.460 -0.010 0.000 0.405 242 C C 0.868 175.919 174.990 0.101 0.000 1.441 242 C CA -0.430 58.670 59.018 0.137 0.000 1.555 242 C CB -1.582 26.285 27.740 0.212 0.000 2.450 242 C HN 0.534 nan 8.230 nan 0.000 0.614 243 M N 3.389 123.031 119.600 0.070 0.000 2.248 243 M HA 0.208 4.683 4.480 -0.010 0.000 0.345 243 M C 1.425 177.758 176.300 0.055 0.000 1.243 243 M CA 0.940 56.269 55.300 0.047 0.000 1.090 243 M CB -0.863 31.751 32.600 0.024 0.000 1.683 243 M HN 1.055 nan 8.290 nan 0.000 0.450 244 G N 2.054 110.881 108.800 0.044 0.000 2.179 244 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.260 244 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.260 244 G C 0.470 175.414 174.900 0.072 0.000 0.977 244 G CA 0.510 45.638 45.100 0.047 0.000 0.641 244 G HN 1.068 nan 8.290 nan 0.000 0.533 245 G N -0.990 107.867 108.800 0.096 0.000 3.244 245 G HA2 0.539 4.493 3.960 -0.010 0.000 0.197 245 G HA3 0.539 4.493 3.960 -0.010 0.000 0.197 245 G C 1.327 176.327 174.900 0.168 0.000 1.531 245 G CA 0.442 45.624 45.100 0.137 0.000 0.747 245 G HN 0.231 nan 8.290 nan 0.000 0.763 246 M N 0.335 120.057 119.600 0.202 0.000 2.213 246 M HA 0.028 4.502 4.480 -0.010 0.000 0.263 246 M C 1.129 177.506 176.300 0.129 0.000 1.062 246 M CA 1.077 56.534 55.300 0.262 0.000 1.105 246 M CB -0.387 32.350 32.600 0.228 0.000 1.385 246 M HN 0.622 nan 8.290 nan 0.000 0.417 247 N N 1.166 119.918 118.700 0.088 0.000 2.714 247 N HA -0.252 4.482 4.740 -0.010 0.000 0.252 247 N C -0.499 175.026 175.510 0.025 0.000 1.014 247 N CA 0.430 53.504 53.050 0.040 0.000 0.735 247 N CB -0.290 38.200 38.487 0.006 0.000 0.924 247 N HN 0.499 nan 8.380 nan 0.000 0.540 248 R N -2.868 117.659 120.500 0.045 0.000 3.922 248 R HA -0.149 4.185 4.340 -0.010 0.000 0.447 248 R C -0.642 175.677 176.300 0.032 0.000 1.035 248 R CA 1.203 57.324 56.100 0.035 0.000 1.289 248 R CB -1.950 28.362 30.300 0.021 0.000 1.906 248 R HN 0.284 nan 8.270 nan 0.000 0.540 249 S N 1.892 117.618 115.700 0.042 0.000 2.505 249 S HA 0.278 4.743 4.470 -0.010 0.000 0.276 249 S C -1.992 172.686 174.600 0.130 0.000 1.274 249 S CA -0.893 57.337 58.200 0.051 0.000 1.053 249 S CB 1.070 64.236 63.200 -0.056 0.000 0.919 249 S HN -0.017 nan 8.310 nan 0.000 0.490 250 P HA 0.324 nan 4.420 nan 0.000 0.272 250 P C -0.435 176.911 177.300 0.078 0.000 1.223 250 P CA -0.409 62.716 63.100 0.041 0.000 0.784 250 P CB 0.355 32.054 31.700 -0.002 0.000 0.923 251 I N -1.391 119.164 120.570 -0.026 0.000 3.002 251 I HA 0.600 4.764 4.170 -0.010 0.000 0.310 251 I C -1.240 174.792 176.117 -0.141 0.000 1.087 251 I CA -1.281 59.963 61.300 -0.093 0.000 1.017 251 I CB 1.886 39.780 38.000 -0.178 0.000 1.226 251 I HN 0.028 nan 8.210 nan 0.000 0.443 252 L N 2.082 123.207 121.223 -0.163 0.000 2.342 252 L HA 0.556 4.890 4.340 -0.010 0.000 0.271 252 L C -0.420 176.276 176.870 -0.290 0.000 1.008 252 L CA -0.649 54.064 54.840 -0.213 0.000 0.818 252 L CB 2.203 44.180 42.059 -0.137 0.000 1.296 252 L HN 0.680 nan 8.230 nan 0.000 0.427 253 T N 3.257 117.497 114.554 -0.524 0.000 2.767 253 T HA 0.549 4.893 4.350 -0.010 0.000 0.284 253 T C -0.049 174.407 174.700 -0.407 0.000 0.973 253 T CA -0.217 61.565 62.100 -0.531 0.000 0.996 253 T CB 1.008 69.383 68.868 -0.822 0.000 0.927 253 T HN 0.255 nan 8.240 nan 0.000 0.456 254 I N 4.355 124.819 120.570 -0.178 0.000 2.321 254 I HA 0.366 4.530 4.170 -0.010 0.000 0.291 254 I C -0.304 175.839 176.117 0.043 0.000 0.998 254 I CA -0.778 60.503 61.300 -0.031 0.000 1.227 254 I CB 1.055 39.053 38.000 -0.003 0.000 1.368 254 I HN 0.343 nan 8.210 nan 0.000 0.466 255 I N 5.822 126.495 120.570 0.172 0.000 2.339 255 I HA 0.303 4.468 4.170 -0.010 0.000 0.290 255 I C 0.273 176.583 176.117 0.322 0.000 0.994 255 I CA -0.294 61.167 61.300 0.268 0.000 1.191 255 I CB 1.462 39.713 38.000 0.419 0.000 1.343 255 I HN 0.539 nan 8.210 nan 0.000 0.458 256 T N 4.186 118.860 114.554 0.199 0.000 2.829 256 T HA 0.604 4.949 4.350 -0.010 0.000 0.280 256 T C -0.539 174.131 174.700 -0.050 0.000 0.999 256 T CA -0.776 61.401 62.100 0.128 0.000 0.983 256 T CB 2.213 71.138 68.868 0.095 0.000 0.968 256 T HN 0.192 nan 8.240 nan 0.000 0.446 257 L N 2.586 123.650 121.223 -0.263 0.000 2.276 257 L HA 0.507 4.842 4.340 -0.010 0.000 0.286 257 L C -0.020 176.752 176.870 -0.163 0.000 1.061 257 L CA 0.070 54.678 54.840 -0.386 0.000 0.807 257 L CB 0.465 42.068 42.059 -0.761 0.000 1.177 257 L HN 0.805 nan 8.230 nan 0.000 0.429 258 E N 1.754 121.882 120.200 -0.120 0.000 2.312 258 E HA 0.346 4.690 4.350 -0.010 0.000 0.267 258 E C -1.181 175.382 176.600 -0.062 0.000 0.894 258 E CA -0.938 55.430 56.400 -0.053 0.000 0.773 258 E CB 1.735 31.419 29.700 -0.026 0.000 1.241 258 E HN 0.623 nan 8.360 nan 0.000 0.432 259 D N 0.150 120.533 120.400 -0.029 0.000 2.398 259 D HA -0.052 4.582 4.640 -0.010 0.000 0.247 259 D C 0.992 177.278 176.300 -0.024 0.000 1.227 259 D CA -0.265 53.718 54.000 -0.028 0.000 0.980 259 D CB 0.574 41.372 40.800 -0.002 0.000 1.106 259 D HN 0.350 nan 8.370 nan 0.000 0.493 260 S N -0.835 114.852 115.700 -0.022 0.000 2.419 260 S HA -0.194 4.270 4.470 -0.010 0.000 0.233 260 S C 1.660 176.253 174.600 -0.012 0.000 1.016 260 S CA 1.042 59.231 58.200 -0.018 0.000 0.974 260 S CB -0.898 62.292 63.200 -0.017 0.000 0.786 260 S HN 0.592 nan 8.310 nan 0.000 0.492 261 S N -0.046 115.649 115.700 -0.008 0.000 2.575 261 S HA 0.509 4.973 4.470 -0.010 0.000 0.215 261 S C 1.495 176.093 174.600 -0.003 0.000 0.966 261 S CA 0.334 58.531 58.200 -0.005 0.000 0.911 261 S CB -0.195 63.004 63.200 -0.002 0.000 0.780 261 S HN 1.425 nan 8.310 nan 0.000 0.514 262 G N 1.370 110.168 108.800 -0.003 0.000 2.179 262 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.220 262 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.220 262 G C -0.311 174.593 174.900 0.007 0.000 0.990 262 G CA -0.354 44.745 45.100 -0.001 0.000 0.646 262 G HN 0.489 nan 8.290 nan 0.000 0.517 263 N N 0.505 119.212 118.700 0.011 0.000 2.492 263 N HA 0.320 5.054 4.740 -0.010 0.000 0.262 263 N C 0.352 175.886 175.510 0.039 0.000 1.202 263 N CA -0.195 52.869 53.050 0.023 0.000 0.926 263 N CB 1.466 39.968 38.487 0.026 0.000 1.078 263 N HN 0.379 nan 8.380 nan 0.000 0.454 264 L N 2.758 124.017 121.223 0.061 0.000 2.462 264 L HA 0.049 4.383 4.340 -0.010 0.000 0.272 264 L C 0.772 177.747 176.870 0.174 0.000 1.166 264 L CA 0.520 55.425 54.840 0.109 0.000 0.880 264 L CB 0.206 42.341 42.059 0.128 0.000 1.142 264 L HN 0.556 nan 8.230 nan 0.000 0.473 265 L N 4.601 125.900 121.223 0.128 0.000 2.642 265 L HA 0.532 4.866 4.340 -0.010 0.000 0.233 265 L C 0.871 177.722 176.870 -0.032 0.000 1.077 265 L CA 0.270 55.167 54.840 0.096 0.000 0.879 265 L CB 0.047 42.141 42.059 0.058 0.000 1.151 265 L HN 0.805 nan 8.230 nan 0.000 0.495 266 G N 0.150 108.960 108.800 0.016 0.000 2.466 266 G HA2 0.516 4.470 3.960 -0.010 0.000 0.291 266 G HA3 0.516 4.470 3.960 -0.010 0.000 0.291 266 G C -1.950 173.135 174.900 0.308 0.000 1.460 266 G CA -0.606 44.492 45.100 -0.002 0.000 0.791 266 G HN -0.071 nan 8.290 nan 0.000 0.505 267 R N 0.308 121.094 120.500 0.476 0.000 2.561 267 R HA 0.539 4.874 4.340 -0.010 0.000 0.266 267 R C -1.611 174.888 176.300 0.332 0.000 1.091 267 R CA -0.732 55.627 56.100 0.431 0.000 0.927 267 R CB 1.540 32.035 30.300 0.326 0.000 1.240 267 R HN 0.622 nan 8.270 nan 0.000 0.449 268 N N 0.348 119.215 118.700 0.278 0.000 2.774 268 N HA 0.471 5.206 4.740 -0.010 0.000 0.264 268 N C -1.704 173.930 175.510 0.207 0.000 1.415 268 N CA -0.540 52.600 53.050 0.150 0.000 0.815 268 N CB 2.337 40.809 38.487 -0.025 0.000 1.514 268 N HN 0.701 nan 8.380 nan 0.000 0.523 269 S N -0.576 115.263 115.700 0.231 0.000 2.596 269 S HA 0.841 5.305 4.470 -0.010 0.000 0.270 269 S C -1.584 173.234 174.600 0.364 0.000 1.155 269 S CA -0.869 57.454 58.200 0.205 0.000 0.827 269 S CB 1.497 64.740 63.200 0.072 0.000 1.130 269 S HN 0.483 nan 8.310 nan 0.000 0.467 270 F N -1.439 118.584 119.950 0.122 0.000 2.641 270 F HA 0.722 5.244 4.527 -0.009 0.000 0.308 270 F C -0.678 175.129 175.800 0.012 0.000 1.105 270 F CA -1.061 56.999 58.000 0.101 0.000 0.964 270 F CB 0.696 39.797 39.000 0.168 0.000 1.294 270 F HN 0.651 nan 8.300 nan 0.000 0.442 271 E N 1.417 121.649 120.200 0.052 0.000 2.390 271 E HA 0.550 4.895 4.350 -0.010 0.000 0.261 271 E C -1.101 175.432 176.600 -0.113 0.000 1.076 271 E CA -0.563 55.780 56.400 -0.095 0.000 0.905 271 E CB 1.833 31.472 29.700 -0.102 0.000 0.984 271 E HN 0.501 nan 8.360 nan 0.000 0.427 272 V N 2.685 122.461 119.914 -0.231 0.000 2.709 272 V HA 0.387 4.502 4.120 -0.010 0.000 0.308 272 V C -0.476 175.406 176.094 -0.352 0.000 1.062 272 V CA -0.808 61.309 62.300 -0.305 0.000 0.901 272 V CB 1.968 33.538 31.823 -0.421 0.000 1.003 272 V HN 0.578 nan 8.190 nan 0.000 0.425 273 R N 3.178 123.416 120.500 -0.437 0.000 2.409 273 R HA 0.710 5.044 4.340 -0.010 0.000 0.313 273 R C -1.720 174.462 176.300 -0.195 0.000 0.953 273 R CA -0.379 55.541 56.100 -0.299 0.000 0.849 273 R CB 1.803 31.897 30.300 -0.344 0.000 1.171 273 R HN 0.550 nan 8.270 nan 0.000 0.458 274 V N 5.275 125.110 119.914 -0.132 0.000 2.383 274 V HA 0.417 4.531 4.120 -0.010 0.000 0.275 274 V C 0.243 176.346 176.094 0.015 0.000 1.036 274 V CA -0.458 61.807 62.300 -0.059 0.000 0.889 274 V CB 0.514 32.315 31.823 -0.038 0.000 0.985 274 V HN 1.008 nan 8.190 nan 0.000 0.459 275 C N 2.429 121.759 119.300 0.050 0.000 3.321 275 C HA 0.849 5.303 4.460 -0.010 0.000 0.329 275 C C 1.241 176.274 174.990 0.072 0.000 1.394 275 C CA -0.212 58.848 59.018 0.070 0.000 1.291 275 C CB 1.293 29.089 27.740 0.095 0.000 1.606 275 C HN 0.902 nan 8.230 nan 0.000 0.463 276 A N -0.783 122.077 122.820 0.067 0.000 1.968 276 A HA 0.207 4.521 4.320 -0.010 0.000 0.217 276 A C 0.922 178.538 177.584 0.053 0.000 1.169 276 A CA 1.460 53.533 52.037 0.059 0.000 0.638 276 A CB -0.522 18.510 19.000 0.054 0.000 0.812 276 A HN 1.118 nan 8.150 nan 0.000 0.446 277 C N -0.408 118.923 119.300 0.053 0.000 3.003 277 C HA 0.400 4.854 4.460 -0.010 0.000 0.241 277 C C -1.799 173.212 174.990 0.036 0.000 1.224 277 C CA -0.851 58.189 59.018 0.036 0.000 1.560 277 C CB 0.448 28.200 27.740 0.020 0.000 1.768 277 C HN 0.346 nan 8.230 nan 0.000 0.440 278 P HA -0.090 nan 4.420 nan 0.000 0.216 278 P C 1.762 179.012 177.300 -0.083 0.000 1.150 278 P CA 1.705 64.853 63.100 0.081 0.000 0.837 278 P CB 0.231 32.005 31.700 0.124 0.000 0.786 279 G N 0.252 109.009 108.800 -0.072 0.000 2.459 279 G HA2 -0.294 3.661 3.960 -0.010 0.000 0.217 279 G HA3 -0.294 3.661 3.960 -0.010 0.000 0.217 279 G C 1.728 176.537 174.900 -0.152 0.000 1.183 279 G CA 0.847 45.876 45.100 -0.118 0.000 0.776 279 G HN 0.235 nan 8.290 nan 0.000 0.552 280 R N 0.345 120.787 120.500 -0.097 0.000 2.075 280 R HA -0.074 4.260 4.340 -0.010 0.000 0.232 280 R C 1.836 178.064 176.300 -0.119 0.000 1.126 280 R CA 1.841 57.889 56.100 -0.086 0.000 0.963 280 R CB -0.299 29.976 30.300 -0.040 0.000 0.858 280 R HN 0.202 nan 8.270 nan 0.000 0.435 281 D N -0.014 120.312 120.400 -0.123 0.000 2.162 281 D HA -0.114 4.520 4.640 -0.010 0.000 0.203 281 D C 1.895 177.974 176.300 -0.369 0.000 0.967 281 D CA 0.759 54.702 54.000 -0.094 0.000 0.840 281 D CB -0.245 40.614 40.800 0.098 0.000 0.972 281 D HN 0.267 nan 8.370 nan 0.000 0.482 282 R N 0.998 120.963 120.500 -0.892 0.000 2.083 282 R HA -0.083 4.252 4.340 -0.010 0.000 0.237 282 R C 2.171 178.141 176.300 -0.550 0.000 1.137 282 R CA 1.112 56.385 56.100 -1.379 0.000 0.951 282 R CB 0.069 29.627 30.300 -1.237 0.000 0.851 282 R HN 0.055 nan 8.270 nan 0.000 0.434 283 R N -0.516 119.778 120.500 -0.343 0.000 2.094 283 R HA -0.121 4.213 4.340 -0.010 0.000 0.239 283 R C 2.346 178.564 176.300 -0.136 0.000 1.137 283 R CA 2.305 58.291 56.100 -0.191 0.000 0.943 283 R CB -0.578 29.641 30.300 -0.135 0.000 0.850 283 R HN 0.319 nan 8.270 nan 0.000 0.433 284 T N 0.783 115.267 114.554 -0.118 0.000 2.684 284 T HA -0.163 4.181 4.350 -0.010 0.000 0.267 284 T C 1.568 176.246 174.700 -0.036 0.000 1.036 284 T CA 1.536 63.600 62.100 -0.059 0.000 1.148 284 T CB -0.132 68.716 68.868 -0.035 0.000 0.863 284 T HN 0.406 nan 8.240 nan 0.000 0.436 285 E N 0.527 120.711 120.200 -0.028 0.000 2.152 285 E HA -0.074 4.270 4.350 -0.010 0.000 0.192 285 E C 2.352 178.954 176.600 0.003 0.000 0.983 285 E CA 0.671 57.090 56.400 0.032 0.000 0.818 285 E CB -0.032 29.765 29.700 0.162 0.000 0.758 285 E HN 0.576 nan 8.360 nan 0.000 0.467 286 E N 0.521 120.691 120.200 -0.049 0.000 2.077 286 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 286 E C 1.502 178.079 176.600 -0.039 0.000 0.989 286 E CA 1.322 57.691 56.400 -0.052 0.000 0.800 286 E CB 0.182 29.826 29.700 -0.093 0.000 0.746 286 E HN 0.139 nan 8.360 nan 0.000 0.452 287 E N -0.110 120.064 120.200 -0.043 0.000 2.336 287 E HA 0.208 4.552 4.350 -0.010 0.000 0.214 287 E C -0.228 176.360 176.600 -0.020 0.000 1.144 287 E CA 0.341 56.722 56.400 -0.031 0.000 1.294 287 E CB -1.137 28.542 29.700 -0.035 0.000 1.263 287 E HN 0.379 nan 8.360 nan 0.000 0.439 288 N N 0.000 118.692 118.700 -0.013 0.000 1.763 288 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 288 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 288 N CB 0.000 38.489 38.487 0.004 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667