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 1ohg_1_F DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 1.439 122.661 121.223 -0.002 0.000 2.275 105 L HA 1.085 5.425 4.340 0.000 0.000 0.288 105 L C 0.500 177.368 176.870 -0.002 0.000 1.046 105 L CA 0.112 54.951 54.840 -0.002 0.000 0.805 105 L CB 0.988 43.046 42.059 -0.002 0.000 1.193 105 L HN 0.315 nan 8.230 nan 0.000 0.426 106 G N 1.364 110.162 108.800 -0.002 0.000 3.212 106 G HA2 0.434 4.394 3.960 0.000 0.000 0.188 106 G HA3 0.434 4.394 3.960 0.000 0.000 0.188 106 G C -0.350 174.548 174.900 -0.003 0.000 1.254 106 G CA -0.409 44.690 45.100 -0.003 0.000 0.957 106 G HN 0.545 nan 8.290 nan 0.000 0.596 107 S N 1.079 116.777 115.700 -0.003 0.000 2.618 107 S HA 0.238 4.708 4.470 0.000 0.000 0.242 107 S C -0.139 174.458 174.600 -0.003 0.000 0.972 107 S CA -0.408 57.790 58.200 -0.003 0.000 1.004 107 S CB -0.326 62.872 63.200 -0.004 0.000 0.778 107 S HN 0.438 nan 8.310 nan 0.000 0.459 108 D N 1.186 121.584 120.400 -0.003 0.000 2.433 108 D HA 0.299 4.939 4.640 0.000 0.000 0.255 108 D C 1.151 177.449 176.300 -0.003 0.000 1.226 108 D CA -0.264 53.734 54.000 -0.003 0.000 1.015 108 D CB 0.744 41.542 40.800 -0.003 0.000 1.091 108 D HN 0.192 nan 8.370 nan 0.000 0.527 109 A N 0.067 122.885 122.820 -0.003 0.000 2.169 109 A HA -0.078 4.242 4.320 0.000 0.000 0.212 109 A C 1.216 178.798 177.584 -0.003 0.000 1.153 109 A CA 0.735 52.770 52.037 -0.003 0.000 0.756 109 A CB -0.066 18.932 19.000 -0.003 0.000 0.813 109 A HN 0.402 nan 8.150 nan 0.000 0.471 110 D N -0.329 120.070 120.400 -0.003 0.000 2.240 110 D HA 0.024 4.664 4.640 0.000 0.000 0.206 110 D C 1.405 177.703 176.300 -0.002 0.000 0.963 110 D CA 0.903 54.901 54.000 -0.003 0.000 0.863 110 D CB 0.063 40.862 40.800 -0.002 0.000 0.973 110 D HN 0.354 nan 8.370 nan 0.000 0.501 111 S N 0.305 116.003 115.700 -0.003 0.000 3.530 111 S HA 0.421 4.891 4.470 0.000 0.000 0.180 111 S C 1.521 176.119 174.600 -0.003 0.000 0.889 111 S CA 0.200 58.398 58.200 -0.003 0.000 1.478 111 S CB 0.249 63.447 63.200 -0.003 0.000 0.612 111 S HN 0.235 nan 8.310 nan 0.000 0.615 112 A N 0.446 123.264 122.820 -0.003 0.000 2.343 112 A HA 0.453 4.773 4.320 0.000 0.000 0.223 112 A C 1.652 179.234 177.584 -0.003 0.000 1.214 112 A CA 0.546 52.581 52.037 -0.003 0.000 0.900 112 A CB -0.682 18.317 19.000 -0.003 0.000 0.942 112 A HN 0.629 nan 8.150 nan 0.000 0.507 113 G N 0.312 109.110 108.800 -0.003 0.000 2.736 113 G HA2 -0.011 3.949 3.960 0.000 0.000 0.206 113 G HA3 -0.011 3.949 3.960 0.000 0.000 0.206 113 G C 1.062 175.960 174.900 -0.004 0.000 1.158 113 G CA 1.166 46.264 45.100 -0.004 0.000 0.801 113 G HN 0.487 nan 8.290 nan 0.000 0.528 114 S N 0.012 115.710 115.700 -0.004 0.000 2.468 114 S HA 0.089 4.559 4.470 0.000 0.000 0.226 114 S C 1.998 176.595 174.600 -0.004 0.000 1.051 114 S CA -0.106 58.091 58.200 -0.004 0.000 0.943 114 S CB -0.064 63.134 63.200 -0.004 0.000 0.810 114 S HN 0.327 nan 8.310 nan 0.000 0.509 115 L N 1.359 122.580 121.223 -0.004 0.000 2.549 115 L HA 0.155 4.495 4.340 0.000 0.000 0.229 115 L C 0.146 177.013 176.870 -0.004 0.000 1.158 115 L CA 0.649 55.486 54.840 -0.004 0.000 0.842 115 L CB -0.641 41.416 42.059 -0.003 0.000 0.952 115 L HN 0.232 nan 8.230 nan 0.000 0.452 116 I N 0.701 121.269 120.570 -0.004 0.000 2.291 116 I HA 0.133 4.303 4.170 0.000 0.000 0.290 116 I C 0.184 176.298 176.117 -0.005 0.000 1.050 116 I CA 0.003 61.300 61.300 -0.005 0.000 1.245 116 I CB 1.064 39.061 38.000 -0.005 0.000 1.405 116 I HN 0.142 nan 8.210 nan 0.000 0.478 117 Q N 8.062 127.858 119.800 -0.006 0.000 2.290 117 Q HA 0.448 4.788 4.340 0.000 0.000 0.259 117 Q C -2.248 173.748 176.000 -0.007 0.000 0.941 117 Q CA -1.703 54.097 55.803 -0.006 0.000 0.912 117 Q CB 1.427 30.161 28.738 -0.006 0.000 1.244 117 Q HN 0.380 nan 8.270 nan 0.000 0.441 118 P HA -0.056 nan 4.420 nan 0.000 0.267 118 P C -0.857 176.437 177.300 -0.010 0.000 1.201 118 P CA 0.233 63.327 63.100 -0.009 0.000 0.775 118 P CB 0.413 32.107 31.700 -0.010 0.000 0.854 119 M N 2.149 121.743 119.600 -0.010 0.000 2.188 119 M HA 0.139 4.619 4.480 0.000 0.000 0.357 119 M C -0.128 176.165 176.300 -0.013 0.000 1.204 119 M CA -0.471 54.823 55.300 -0.010 0.000 1.095 119 M CB 0.774 33.368 32.600 -0.009 0.000 1.604 119 M HN 0.343 nan 8.290 nan 0.000 0.464 120 Q N 4.872 124.663 119.800 -0.014 0.000 2.279 120 Q HA 0.374 4.714 4.340 0.000 0.000 0.256 120 Q C -1.131 174.858 176.000 -0.019 0.000 0.937 120 Q CA -0.421 55.371 55.803 -0.018 0.000 0.933 120 Q CB 0.909 29.635 28.738 -0.020 0.000 1.189 120 Q HN 0.755 nan 8.270 nan 0.000 0.417 121 I N 7.148 127.705 120.570 -0.021 0.000 2.436 121 I HA 0.137 4.307 4.170 0.000 0.000 0.289 121 I C -1.787 174.315 176.117 -0.026 0.000 1.083 121 I CA -1.850 59.437 61.300 -0.021 0.000 1.372 121 I CB 0.497 38.484 38.000 -0.022 0.000 1.408 121 I HN 0.545 nan 8.210 nan 0.000 0.516 122 P HA 0.000 nan 4.420 nan 0.000 0.264 122 P C 0.413 177.695 177.300 -0.030 0.000 1.173 122 P CA 0.653 63.739 63.100 -0.022 0.000 0.761 122 P CB 0.297 31.989 31.700 -0.015 0.000 0.794 123 G N 1.613 110.390 108.800 -0.037 0.000 2.915 123 G HA2 -0.222 3.738 3.960 0.000 0.000 0.337 123 G HA3 -0.222 3.738 3.960 0.000 0.000 0.337 123 G C -0.406 174.441 174.900 -0.089 0.000 1.477 123 G CA -0.626 44.442 45.100 -0.053 0.000 0.916 123 G HN 0.552 nan 8.290 nan 0.000 0.550 124 I N 0.213 120.698 120.570 -0.141 0.000 2.488 124 I HA 0.311 4.481 4.170 0.000 0.000 0.299 124 I C 0.572 176.618 176.117 -0.119 0.000 0.984 124 I CA -0.982 60.187 61.300 -0.218 0.000 1.250 124 I CB 1.415 39.083 38.000 -0.553 0.000 1.389 124 I HN 0.252 nan 8.210 nan 0.000 0.488 125 I N 5.711 126.225 120.570 -0.095 0.000 2.256 125 I HA 0.191 4.361 4.170 0.000 0.000 0.294 125 I C 0.251 176.375 176.117 0.012 0.000 1.127 125 I CA -0.002 61.279 61.300 -0.032 0.000 1.247 125 I CB 0.231 38.214 38.000 -0.029 0.000 1.460 125 I HN 0.603 nan 8.210 nan 0.000 0.511 126 M N 7.544 127.185 119.600 0.068 0.000 2.219 126 M HA 0.217 4.697 4.480 0.000 0.000 0.353 126 M C -1.766 174.561 176.300 0.044 0.000 1.304 126 M CA -0.903 54.475 55.300 0.130 0.000 1.115 126 M CB 0.629 33.315 32.600 0.143 0.000 1.664 126 M HN 0.274 nan 8.290 nan 0.000 0.459 127 P HA 0.176 nan 4.420 nan 0.000 0.280 127 P C -0.639 176.644 177.300 -0.029 0.000 1.278 127 P CA -0.407 62.699 63.100 0.011 0.000 0.787 127 P CB 0.203 31.922 31.700 0.031 0.000 1.163 128 G N 0.151 108.940 108.800 -0.019 0.000 2.299 128 G HA2 0.269 4.229 3.960 0.000 0.000 0.256 128 G HA3 0.269 4.229 3.960 0.000 0.000 0.256 128 G C -0.796 174.059 174.900 -0.075 0.000 1.259 128 G CA -0.060 45.021 45.100 -0.032 0.000 0.943 128 G HN 0.331 nan 8.290 nan 0.000 0.479 129 L N 3.549 124.687 121.223 -0.140 0.000 2.255 129 L HA 0.398 4.738 4.340 0.000 0.000 0.289 129 L C 1.134 177.955 176.870 -0.082 0.000 1.046 129 L CA -0.784 53.880 54.840 -0.294 0.000 0.816 129 L CB 0.767 42.601 42.059 -0.375 0.000 1.197 129 L HN 0.749 nan 8.230 nan 0.000 0.427 130 R N 3.059 123.612 120.500 0.089 0.000 2.679 130 R HA 0.351 4.691 4.340 0.000 0.000 0.269 130 R C -0.256 176.115 176.300 0.117 0.000 1.076 130 R CA -0.573 55.598 56.100 0.119 0.000 1.160 130 R CB 0.501 30.889 30.300 0.146 0.000 1.054 130 R HN 0.498 nan 8.270 nan 0.000 0.507 131 R N 2.534 123.071 120.500 0.062 0.000 2.267 131 R HA 0.209 4.549 4.340 0.000 0.000 0.319 131 R C -0.517 175.804 176.300 0.034 0.000 1.067 131 R CA -0.143 55.981 56.100 0.040 0.000 0.936 131 R CB 0.318 30.627 30.300 0.015 0.000 1.006 131 R HN 0.601 nan 8.270 nan 0.000 0.452 132 L N 4.297 125.543 121.223 0.037 0.000 2.397 132 L HA 0.253 4.593 4.340 0.000 0.000 0.271 132 L C 0.624 177.477 176.870 -0.027 0.000 1.148 132 L CA 0.136 54.979 54.840 0.006 0.000 0.825 132 L CB 1.312 43.377 42.059 0.010 0.000 1.117 132 L HN 0.932 nan 8.230 nan 0.000 0.456 133 T N -0.812 113.709 114.554 -0.055 0.000 3.536 133 T HA 0.126 4.476 4.350 0.000 0.000 0.242 133 T C 1.662 176.293 174.700 -0.115 0.000 0.980 133 T CA -0.310 61.740 62.100 -0.083 0.000 1.132 133 T CB 0.049 68.859 68.868 -0.097 0.000 1.185 133 T HN 0.254 nan 8.240 nan 0.000 0.374 134 I N 2.575 123.064 120.570 -0.134 0.000 2.237 134 I HA -0.357 3.813 4.170 0.000 0.000 0.245 134 I C 2.591 178.622 176.117 -0.144 0.000 1.013 134 I CA 2.151 63.350 61.300 -0.168 0.000 1.298 134 I CB -1.101 36.824 38.000 -0.125 0.000 0.995 134 I HN 0.332 nan 8.210 nan 0.000 0.422 135 R N 0.984 121.423 120.500 -0.103 0.000 2.094 135 R HA -0.204 4.136 4.340 0.000 0.000 0.239 135 R C 1.894 178.138 176.300 -0.094 0.000 1.137 135 R CA 2.169 58.215 56.100 -0.090 0.000 0.943 135 R CB -0.278 29.979 30.300 -0.072 0.000 0.850 135 R HN 0.378 nan 8.270 nan 0.000 0.433 136 D N 0.365 120.712 120.400 -0.088 0.000 2.309 136 D HA -0.132 4.508 4.640 0.000 0.000 0.212 136 D C 1.765 178.016 176.300 -0.083 0.000 0.968 136 D CA 0.910 54.863 54.000 -0.078 0.000 0.882 136 D CB 0.072 40.833 40.800 -0.065 0.000 0.918 136 D HN 0.393 nan 8.370 nan 0.000 0.503 137 L N 0.062 121.216 121.223 -0.116 0.000 2.179 137 L HA 0.021 4.361 4.340 0.000 0.000 0.208 137 L C 1.289 178.145 176.870 -0.024 0.000 1.096 137 L CA 0.435 55.211 54.840 -0.106 0.000 0.779 137 L CB -0.240 41.640 42.059 -0.298 0.000 0.922 137 L HN -0.064 nan 8.230 nan 0.000 0.443 138 L N -0.041 121.150 121.223 -0.054 0.000 2.456 138 L HA 0.388 4.728 4.340 0.000 0.000 0.257 138 L C 0.589 177.393 176.870 -0.110 0.000 1.162 138 L CA -0.647 54.157 54.840 -0.061 0.000 0.808 138 L CB 0.592 42.594 42.059 -0.095 0.000 1.136 138 L HN -0.041 nan 8.230 nan 0.000 0.466 139 A N 1.740 124.467 122.820 -0.155 0.000 2.450 139 A HA 0.396 4.716 4.320 0.000 0.000 0.255 139 A C -0.346 177.061 177.584 -0.295 0.000 1.096 139 A CA -0.189 51.732 52.037 -0.193 0.000 0.778 139 A CB 0.222 19.106 19.000 -0.194 0.000 1.031 139 A HN 0.759 nan 8.150 nan 0.000 0.494 140 Q N 0.299 119.933 119.800 -0.276 0.000 2.348 140 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 140 Q C -0.065 175.690 176.000 -0.408 0.000 1.067 140 Q CA -0.539 55.064 55.803 -0.334 0.000 0.839 140 Q CB 2.585 31.205 28.738 -0.197 0.000 1.354 140 Q HN 1.017 nan 8.270 nan 0.000 0.447 141 G N 0.787 109.282 108.800 -0.508 0.000 2.632 141 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 141 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 141 G C -1.503 173.321 174.900 -0.126 0.000 1.465 141 G CA -0.850 43.989 45.100 -0.435 0.000 0.824 141 G HN 0.427 nan 8.290 nan 0.000 0.509 142 R N -0.545 120.041 120.500 0.143 0.000 2.828 142 R HA 0.882 5.222 4.340 0.000 0.000 0.264 142 R C -0.376 176.167 176.300 0.406 0.000 1.022 142 R CA -0.774 55.479 56.100 0.254 0.000 1.021 142 R CB 2.138 32.516 30.300 0.130 0.000 1.163 142 R HN 0.595 nan 8.270 nan 0.000 0.494 143 T N -1.289 113.432 114.554 0.277 0.000 2.681 143 T HA 0.352 4.702 4.350 0.000 0.000 0.296 143 T C -1.095 173.655 174.700 0.083 0.000 1.157 143 T CA -0.547 61.645 62.100 0.153 0.000 1.025 143 T CB 1.380 70.281 68.868 0.054 0.000 1.441 143 T HN 0.621 nan 8.240 nan 0.000 0.504 144 S N 0.658 116.377 115.700 0.033 0.000 2.701 144 S HA 0.527 4.997 4.470 0.000 0.000 0.228 144 S C -0.408 174.191 174.600 -0.001 0.000 0.948 144 S CA -0.476 57.737 58.200 0.023 0.000 1.129 144 S CB 0.033 63.247 63.200 0.022 0.000 1.352 144 S HN 0.748 nan 8.310 nan 0.000 0.446 145 S N 0.594 116.286 115.700 -0.013 0.000 2.627 145 S HA 0.555 5.025 4.470 0.000 0.000 0.283 145 S C 0.570 175.153 174.600 -0.027 0.000 1.127 145 S CA -0.498 57.683 58.200 -0.031 0.000 0.863 145 S CB 1.646 64.808 63.200 -0.063 0.000 1.121 145 S HN 0.219 nan 8.310 nan 0.000 0.479 146 N N 1.099 119.781 118.700 -0.029 0.000 2.289 146 N HA 0.209 4.949 4.740 0.000 0.000 0.184 146 N C 0.011 175.502 175.510 -0.031 0.000 1.016 146 N CA 1.423 54.459 53.050 -0.023 0.000 0.872 146 N CB 0.006 38.479 38.487 -0.024 0.000 0.973 146 N HN 0.858 nan 8.380 nan 0.000 0.433 147 A N -1.545 121.242 122.820 -0.055 0.000 2.522 147 A HA 0.456 4.776 4.320 0.000 0.000 0.291 147 A C -1.898 175.610 177.584 -0.126 0.000 1.039 147 A CA -0.800 51.194 52.037 -0.072 0.000 0.643 147 A CB 0.249 19.217 19.000 -0.054 0.000 1.310 147 A HN 0.017 nan 8.150 nan 0.000 0.436 148 L N 0.428 121.561 121.223 -0.150 0.000 2.334 148 L HA 0.689 5.029 4.340 0.000 0.000 0.273 148 L C -0.250 176.532 176.870 -0.147 0.000 1.013 148 L CA -0.529 54.185 54.840 -0.208 0.000 0.816 148 L CB 1.980 43.819 42.059 -0.367 0.000 1.278 148 L HN 0.826 nan 8.230 nan 0.000 0.431 149 E N 1.797 121.913 120.200 -0.140 0.000 2.234 149 E HA 0.500 4.850 4.350 0.000 0.000 0.266 149 E C -1.830 174.730 176.600 -0.068 0.000 0.877 149 E CA -0.626 55.675 56.400 -0.166 0.000 0.758 149 E CB 2.658 32.279 29.700 -0.132 0.000 1.170 149 E HN 0.424 nan 8.360 nan 0.000 0.415 150 Y N -1.319 118.955 120.300 -0.045 0.000 2.609 150 Y HA 0.730 5.280 4.550 0.000 0.000 0.342 150 Y C -1.205 174.676 175.900 -0.032 0.000 1.058 150 Y CA -1.308 56.754 58.100 -0.063 0.000 1.055 150 Y CB 0.757 39.153 38.460 -0.106 0.000 1.292 150 Y HN 0.136 nan 8.280 nan 0.000 0.476 151 V N 3.054 123.108 119.914 0.234 0.000 2.540 151 V HA 0.693 4.813 4.120 0.000 0.000 0.302 151 V C -0.461 175.769 176.094 0.227 0.000 1.035 151 V CA -0.898 61.514 62.300 0.187 0.000 0.873 151 V CB 1.460 33.348 31.823 0.108 0.000 0.992 151 V HN 0.955 nan 8.190 nan 0.000 0.428 152 R N 2.387 123.032 120.500 0.242 0.000 2.854 152 R HA 0.685 5.025 4.340 0.000 0.000 0.271 152 R C -0.558 175.829 176.300 0.145 0.000 0.994 152 R CA -0.805 55.409 56.100 0.190 0.000 0.945 152 R CB 2.299 32.705 30.300 0.178 0.000 1.194 152 R HN 0.689 nan 8.270 nan 0.000 0.476 153 E N 1.243 121.460 120.200 0.029 0.000 2.338 153 E HA 0.011 4.361 4.350 0.000 0.000 0.272 153 E C -0.345 176.167 176.600 -0.147 0.000 1.029 153 E CA -0.257 55.987 56.400 -0.261 0.000 0.872 153 E CB 0.990 30.523 29.700 -0.278 0.000 1.015 153 E HN 0.616 nan 8.360 nan 0.000 0.417 154 E N 2.666 122.745 120.200 -0.202 0.000 2.118 154 E HA 0.089 4.439 4.350 0.000 0.000 0.203 154 E C -0.099 176.463 176.600 -0.063 0.000 0.958 154 E CA 0.423 56.775 56.400 -0.080 0.000 0.957 154 E CB 0.280 29.951 29.700 -0.047 0.000 1.205 154 E HN 0.387 nan 8.360 nan 0.000 0.494 155 V N 3.067 122.938 119.914 -0.072 0.000 2.334 155 V HA 0.191 4.311 4.120 0.000 0.000 0.281 155 V C -0.527 175.590 176.094 0.039 0.000 1.016 155 V CA -0.617 61.678 62.300 -0.007 0.000 0.832 155 V CB 0.821 32.647 31.823 0.004 0.000 0.999 155 V HN 0.143 nan 8.190 nan 0.000 0.439 156 F N 4.595 124.481 119.950 -0.107 0.000 2.368 156 F HA 0.477 5.004 4.527 0.000 0.000 0.362 156 F C 0.664 176.432 175.800 -0.053 0.000 1.137 156 F CA -0.920 57.024 58.000 -0.093 0.000 1.161 156 F CB 0.664 39.614 39.000 -0.082 0.000 1.265 156 F HN 0.485 nan 8.300 nan 0.000 0.530 157 T N 5.341 120.167 114.554 0.453 0.000 2.997 157 T HA 0.061 4.411 4.350 0.000 0.000 0.311 157 T C 0.077 174.964 174.700 0.311 0.000 1.079 157 T CA -0.366 61.878 62.100 0.240 0.000 0.982 157 T CB -0.635 68.309 68.868 0.127 0.000 1.032 157 T HN 0.541 nan 8.240 nan 0.000 0.581 158 N N 3.181 121.927 118.700 0.077 0.000 2.469 158 N HA 0.130 4.870 4.740 0.000 0.000 0.239 158 N C 0.524 176.034 175.510 -0.001 0.000 1.053 158 N CA -0.397 52.653 53.050 0.000 0.000 0.937 158 N CB 0.323 38.489 38.487 -0.535 0.000 1.163 158 N HN 0.188 nan 8.380 nan 0.000 0.509 159 N N 1.946 120.684 118.700 0.064 0.000 2.230 159 N HA 0.115 4.855 4.740 0.000 0.000 0.202 159 N C -0.220 175.305 175.510 0.024 0.000 1.119 159 N CA -0.112 52.956 53.050 0.030 0.000 0.851 159 N CB 0.313 38.823 38.487 0.038 0.000 0.990 159 N HN 0.615 nan 8.380 nan 0.000 0.497 160 A N 0.823 123.662 122.820 0.033 0.000 2.609 160 A HA 0.138 4.458 4.320 0.000 0.000 0.232 160 A C 0.319 177.907 177.584 0.006 0.000 1.041 160 A CA 0.706 52.758 52.037 0.026 0.000 0.753 160 A CB 0.058 19.074 19.000 0.028 0.000 0.966 160 A HN 0.329 nan 8.150 nan 0.000 0.510 161 D N -0.446 119.958 120.400 0.007 0.000 2.970 161 D HA 0.418 5.058 4.640 0.000 0.000 0.344 161 D C -1.232 175.070 176.300 0.003 0.000 1.365 161 D CA -0.256 53.744 54.000 0.001 0.000 0.910 161 D CB 0.970 41.770 40.800 0.000 0.000 1.445 161 D HN 0.452 nan 8.370 nan 0.000 0.532 162 V N 0.907 120.821 119.914 0.000 0.000 2.546 162 V HA 0.566 4.686 4.120 0.000 0.000 0.284 162 V C -0.082 176.014 176.094 0.002 0.000 1.050 162 V CA -0.535 61.765 62.300 0.001 0.000 0.981 162 V CB 1.179 33.002 31.823 -0.001 0.000 0.990 162 V HN 0.370 nan 8.190 nan 0.000 0.474 163 V N 3.636 123.552 119.914 0.004 0.000 2.540 163 V HA 0.721 4.841 4.120 0.000 0.000 0.302 163 V C 0.588 176.684 176.094 0.003 0.000 1.035 163 V CA -0.596 61.706 62.300 0.004 0.000 0.873 163 V CB 1.607 33.434 31.823 0.006 0.000 0.992 163 V HN 1.079 nan 8.190 nan 0.000 0.428 164 A N 3.269 126.091 122.820 0.003 0.000 2.409 164 A HA 0.330 4.650 4.320 0.000 0.000 0.246 164 A C 0.374 177.960 177.584 0.003 0.000 1.099 164 A CA -0.039 51.999 52.037 0.002 0.000 0.789 164 A CB 0.126 19.127 19.000 0.002 0.000 1.053 164 A HN 0.919 nan 8.150 nan 0.000 0.503 165 E N 0.166 120.367 120.200 0.002 0.000 2.383 165 E HA 0.204 4.554 4.350 0.000 0.000 0.264 165 E C 0.254 176.856 176.600 0.003 0.000 1.050 165 E CA 0.221 56.623 56.400 0.002 0.000 0.896 165 E CB 0.245 29.946 29.700 0.002 0.000 0.982 165 E HN 0.628 nan 8.360 nan 0.000 0.424 166 K N -0.152 120.250 120.400 0.003 0.000 2.948 166 K HA -0.266 4.054 4.320 0.000 0.000 0.253 166 K C -0.865 175.737 176.600 0.003 0.000 0.970 166 K CA 1.003 57.292 56.287 0.003 0.000 0.716 166 K CB -2.231 30.270 32.500 0.003 0.000 1.249 166 K HN 0.326 nan 8.250 nan 0.000 0.483 167 A N 0.445 123.267 122.820 0.004 0.000 2.322 167 A HA 0.659 4.979 4.320 0.000 0.000 0.327 167 A C -0.376 177.212 177.584 0.005 0.000 1.134 167 A CA -0.932 51.108 52.037 0.004 0.000 0.831 167 A CB 1.084 20.086 19.000 0.004 0.000 1.288 167 A HN 0.390 nan 8.150 nan 0.000 0.472 168 L N 1.223 122.449 121.223 0.006 0.000 2.500 168 L HA 0.232 4.572 4.340 0.000 0.000 0.272 168 L C 0.385 177.260 176.870 0.008 0.000 1.149 168 L CA 0.422 55.266 54.840 0.007 0.000 0.897 168 L CB -0.629 41.434 42.059 0.007 0.000 1.178 168 L HN 0.669 nan 8.230 nan 0.000 0.473 169 K N 5.410 125.816 120.400 0.010 0.000 2.187 169 K HA 0.306 4.626 4.320 0.000 0.000 0.247 169 K C -2.129 174.480 176.600 0.015 0.000 1.019 169 K CA -1.357 54.937 56.287 0.012 0.000 0.893 169 K CB -0.276 32.232 32.500 0.014 0.000 1.025 169 K HN 0.521 nan 8.250 nan 0.000 0.500 170 P HA 0.060 nan 4.420 nan 0.000 0.275 170 P C -1.218 176.099 177.300 0.029 0.000 1.227 170 P CA -0.296 62.817 63.100 0.022 0.000 0.781 170 P CB 0.677 32.391 31.700 0.024 0.000 0.906 171 E N 1.835 122.053 120.200 0.029 0.000 2.156 171 E HA 0.402 4.752 4.350 0.000 0.000 0.279 171 E C -0.816 175.812 176.600 0.047 0.000 0.965 171 E CA -0.459 55.961 56.400 0.033 0.000 0.789 171 E CB 0.621 30.336 29.700 0.025 0.000 1.098 171 E HN 0.315 nan 8.360 nan 0.000 0.397 172 S N 3.152 118.887 115.700 0.058 0.000 2.739 172 S HA 0.499 4.969 4.470 0.000 0.000 0.306 172 S C -1.018 173.616 174.600 0.057 0.000 1.115 172 S CA -0.830 57.425 58.200 0.091 0.000 0.985 172 S CB 1.531 64.824 63.200 0.154 0.000 1.133 172 S HN 0.636 nan 8.310 nan 0.000 0.541 173 D N -0.038 120.399 120.400 0.062 0.000 2.599 173 D HA 0.544 5.184 4.640 0.000 0.000 0.252 173 D C -1.597 174.666 176.300 -0.061 0.000 1.232 173 D CA -0.341 53.663 54.000 0.006 0.000 0.819 173 D CB 1.692 42.508 40.800 0.027 0.000 1.401 173 D HN 0.430 nan 8.370 nan 0.000 0.429 174 I N 0.725 121.241 120.570 -0.090 0.000 2.619 174 I HA 0.327 4.497 4.170 0.000 0.000 0.292 174 I C -0.430 175.616 176.117 -0.119 0.000 1.100 174 I CA -0.570 60.608 61.300 -0.202 0.000 1.043 174 I CB 2.485 40.323 38.000 -0.269 0.000 1.239 174 I HN 0.060 nan 8.210 nan 0.000 0.420 175 T N 4.879 119.271 114.554 -0.269 0.000 2.829 175 T HA 0.697 5.047 4.350 0.000 0.000 0.280 175 T C -0.835 173.640 174.700 -0.374 0.000 0.999 175 T CA -0.421 61.596 62.100 -0.139 0.000 0.983 175 T CB 1.158 69.989 68.868 -0.060 0.000 0.968 175 T HN 0.153 nan 8.240 nan 0.000 0.446 176 F N 1.296 121.244 119.950 -0.003 0.000 2.577 176 F HA 0.727 5.254 4.527 0.000 0.000 0.318 176 F C 0.564 176.367 175.800 0.006 0.000 1.065 176 F CA -0.905 57.098 58.000 0.005 0.000 0.929 176 F CB 2.115 41.112 39.000 -0.005 0.000 1.237 176 F HN 0.589 nan 8.300 nan 0.000 0.468 177 S N 0.744 116.554 115.700 0.184 0.000 2.569 177 S HA 0.597 5.067 4.470 0.000 0.000 0.280 177 S C -1.347 173.296 174.600 0.073 0.000 1.111 177 S CA -1.088 57.171 58.200 0.098 0.000 0.887 177 S CB 2.137 65.372 63.200 0.059 0.000 1.095 177 S HN 0.660 nan 8.310 nan 0.000 0.476 178 K N 1.320 121.728 120.400 0.013 0.000 2.240 178 K HA 0.334 4.654 4.320 0.000 0.000 0.271 178 K C -0.875 175.646 176.600 -0.132 0.000 1.018 178 K CA -0.464 55.793 56.287 -0.050 0.000 0.874 178 K CB 0.662 33.131 32.500 -0.051 0.000 1.098 178 K HN 0.573 nan 8.250 nan 0.000 0.458 179 Q N 2.129 121.747 119.800 -0.304 0.000 2.293 179 Q HA 0.282 4.622 4.340 0.000 0.000 0.261 179 Q C -0.785 174.870 176.000 -0.574 0.000 0.960 179 Q CA -0.422 55.109 55.803 -0.453 0.000 0.882 179 Q CB 2.168 30.545 28.738 -0.602 0.000 1.275 179 Q HN 0.573 nan 8.270 nan 0.000 0.445 180 T N 1.208 115.576 114.554 -0.309 0.000 2.824 180 T HA 0.702 5.052 4.350 0.000 0.000 0.280 180 T C -0.662 173.958 174.700 -0.132 0.000 0.995 180 T CA -0.576 61.395 62.100 -0.215 0.000 1.009 180 T CB 1.249 70.045 68.868 -0.120 0.000 0.955 180 T HN 0.554 nan 8.240 nan 0.000 0.452 181 A N 3.994 126.767 122.820 -0.078 0.000 2.340 181 A HA 0.591 4.911 4.320 0.000 0.000 0.297 181 A C 0.017 177.604 177.584 0.004 0.000 1.195 181 A CA -0.937 51.116 52.037 0.025 0.000 0.769 181 A CB 0.509 19.595 19.000 0.143 0.000 1.163 181 A HN 0.748 nan 8.150 nan 0.000 0.472 182 N N 0.709 119.417 118.700 0.012 0.000 2.467 182 N HA 0.351 5.091 4.740 0.000 0.000 0.262 182 N C -0.282 175.241 175.510 0.022 0.000 1.234 182 N CA -0.089 52.964 53.050 0.005 0.000 0.952 182 N CB 1.582 40.073 38.487 0.006 0.000 1.158 182 N HN 0.338 nan 8.380 nan 0.000 0.463 183 V N 1.953 121.876 119.914 0.014 0.000 2.439 183 V HA 0.287 4.407 4.120 0.000 0.000 0.282 183 V C 0.497 176.606 176.094 0.025 0.000 1.039 183 V CA -0.393 61.924 62.300 0.028 0.000 0.913 183 V CB 1.157 32.993 31.823 0.021 0.000 0.983 183 V HN 0.482 nan 8.190 nan 0.000 0.460 184 K N 2.044 122.462 120.400 0.030 0.000 2.313 184 K HA 0.686 5.006 4.320 0.000 0.000 0.235 184 K C -0.594 176.020 176.600 0.023 0.000 1.035 184 K CA -0.691 55.610 56.287 0.024 0.000 0.868 184 K CB 2.130 34.644 32.500 0.023 0.000 1.232 184 K HN 0.620 nan 8.250 nan 0.000 0.459 185 T N 1.264 115.830 114.554 0.021 0.000 2.809 185 T HA 0.555 4.905 4.350 0.000 0.000 0.284 185 T C 0.015 174.725 174.700 0.017 0.000 0.992 185 T CA -0.533 61.581 62.100 0.022 0.000 0.957 185 T CB 0.651 69.536 68.868 0.027 0.000 0.942 185 T HN 0.293 nan 8.240 nan 0.000 0.439 186 I N 2.892 123.467 120.570 0.009 0.000 2.406 186 I HA 0.794 4.964 4.170 0.000 0.000 0.290 186 I C 0.080 176.195 176.117 -0.003 0.000 0.999 186 I CA -0.538 60.755 61.300 -0.012 0.000 1.124 186 I CB 1.478 39.453 38.000 -0.042 0.000 1.289 186 I HN 0.811 nan 8.210 nan 0.000 0.441 187 A N 5.170 127.994 122.820 0.006 0.000 2.540 187 A HA 0.829 5.149 4.320 0.000 0.000 0.291 187 A C -1.556 176.128 177.584 0.166 0.000 1.083 187 A CA -0.547 51.539 52.037 0.083 0.000 0.650 187 A CB 1.705 20.789 19.000 0.139 0.000 1.292 187 A HN 0.950 nan 8.150 nan 0.000 0.435 188 H N -1.803 117.318 119.070 0.086 0.000 3.024 188 H HA 0.682 5.238 4.556 0.000 0.000 0.324 188 H C -1.437 173.973 175.328 0.136 0.000 1.347 188 H CA -0.999 55.079 56.048 0.051 0.000 1.182 188 H CB 0.880 30.606 29.762 -0.061 0.000 1.889 188 H HN 1.310 nan 8.280 nan 0.000 0.528 189 W N 0.889 122.173 121.300 -0.027 0.000 2.992 189 W HA 0.744 5.404 4.660 0.000 0.000 0.342 189 W C -2.128 174.318 176.519 -0.121 0.000 1.176 189 W CA -1.355 55.931 57.345 -0.098 0.000 1.118 189 W CB 1.029 30.475 29.460 -0.024 0.000 1.457 189 W HN 0.480 nan 8.180 nan 0.000 0.573 190 V N 1.811 121.803 119.914 0.130 0.000 2.777 190 V HA 0.224 4.344 4.120 0.000 0.000 0.306 190 V C -0.523 175.702 176.094 0.218 0.000 1.112 190 V CA -0.793 61.506 62.300 -0.003 0.000 0.917 190 V CB 1.871 33.644 31.823 -0.083 0.000 1.018 190 V HN 0.564 nan 8.190 nan 0.000 0.426 191 Q N 3.614 123.557 119.800 0.239 0.000 2.312 191 Q HA 0.922 5.262 4.340 0.000 0.000 0.263 191 Q C -0.641 175.431 176.000 0.120 0.000 0.995 191 Q CA -0.741 55.201 55.803 0.231 0.000 0.853 191 Q CB 2.749 31.678 28.738 0.318 0.000 1.300 191 Q HN 0.848 nan 8.270 nan 0.000 0.448 192 A N 1.605 124.481 122.820 0.094 0.000 2.454 192 A HA 0.670 4.990 4.320 0.000 0.000 0.302 192 A C -0.330 177.288 177.584 0.058 0.000 1.079 192 A CA -0.702 51.374 52.037 0.065 0.000 0.731 192 A CB 1.735 20.768 19.000 0.056 0.000 1.299 192 A HN 0.898 nan 8.150 nan 0.000 0.413 193 S N 0.956 116.682 115.700 0.044 0.000 2.572 193 S HA 0.157 4.627 4.470 0.000 0.000 0.279 193 S C 1.145 175.765 174.600 0.034 0.000 1.341 193 S CA 0.002 58.223 58.200 0.036 0.000 1.043 193 S CB 0.767 63.982 63.200 0.024 0.000 0.887 193 S HN 0.843 nan 8.310 nan 0.000 0.516 194 R N 1.571 122.090 120.500 0.032 0.000 2.117 194 R HA -0.168 4.172 4.340 0.000 0.000 0.243 194 R C 2.169 178.484 176.300 0.024 0.000 1.143 194 R CA 2.081 58.200 56.100 0.032 0.000 0.968 194 R CB -0.416 29.902 30.300 0.029 0.000 0.863 194 R HN 0.929 nan 8.270 nan 0.000 0.444 195 Q N 0.033 119.843 119.800 0.016 0.000 1.967 195 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 195 Q C 2.291 178.299 176.000 0.014 0.000 0.985 195 Q CA 1.702 57.512 55.803 0.012 0.000 0.839 195 Q CB -0.953 27.789 28.738 0.006 0.000 0.906 195 Q HN 0.214 nan 8.270 nan 0.000 0.423 196 V N 1.824 121.748 119.914 0.015 0.000 2.277 196 V HA -0.317 3.803 4.120 0.000 0.000 0.253 196 V C 2.627 178.732 176.094 0.018 0.000 1.067 196 V CA 2.244 64.553 62.300 0.015 0.000 1.047 196 V CB -0.720 31.114 31.823 0.019 0.000 0.649 196 V HN 0.329 nan 8.190 nan 0.000 0.447 197 M N -0.394 119.222 119.600 0.026 0.000 2.108 197 M HA -0.171 4.309 4.480 0.000 0.000 0.261 197 M C 1.982 178.297 176.300 0.024 0.000 1.066 197 M CA 1.784 57.102 55.300 0.030 0.000 1.107 197 M CB -1.374 31.248 32.600 0.037 0.000 1.356 197 M HN 0.394 nan 8.290 nan 0.000 0.406 198 D N 0.332 120.745 120.400 0.021 0.000 2.149 198 D HA -0.102 4.538 4.640 0.000 0.000 0.201 198 D C 1.601 177.908 176.300 0.012 0.000 0.972 198 D CA 0.942 54.953 54.000 0.018 0.000 0.835 198 D CB -0.211 40.599 40.800 0.017 0.000 0.966 198 D HN 0.312 nan 8.370 nan 0.000 0.476 199 D N 0.433 120.839 120.400 0.010 0.000 2.149 199 D HA -0.007 4.633 4.640 0.000 0.000 0.201 199 D C 0.625 176.926 176.300 0.002 0.000 0.972 199 D CA 0.656 54.659 54.000 0.004 0.000 0.835 199 D CB 0.137 40.938 40.800 0.002 0.000 0.966 199 D HN 0.051 nan 8.370 nan 0.000 0.476 200 A N 1.003 123.825 122.820 0.003 0.000 2.399 200 A HA 0.444 4.764 4.320 0.000 0.000 0.327 200 A C -1.792 175.797 177.584 0.008 0.000 1.367 200 A CA -1.261 50.775 52.037 -0.001 0.000 0.842 200 A CB 1.288 20.283 19.000 -0.009 0.000 1.142 200 A HN -0.162 nan 8.150 nan 0.000 0.495 201 P HA -0.228 nan 4.420 nan 0.000 0.216 201 P C 1.736 179.050 177.300 0.023 0.000 1.157 201 P CA 1.661 64.770 63.100 0.015 0.000 0.880 201 P CB -0.035 31.672 31.700 0.011 0.000 0.791 202 M N -1.768 117.844 119.600 0.020 0.000 2.618 202 M HA 0.093 4.573 4.480 0.000 0.000 0.240 202 M C 1.525 177.862 176.300 0.061 0.000 1.123 202 M CA 1.252 56.574 55.300 0.036 0.000 1.060 202 M CB -1.711 30.904 32.600 0.025 0.000 1.535 202 M HN -0.085 nan 8.290 nan 0.000 0.507 203 L N 1.885 123.136 121.223 0.046 0.000 2.131 203 L HA -0.169 4.171 4.340 0.000 0.000 0.210 203 L C 2.526 179.465 176.870 0.116 0.000 1.092 203 L CA 2.123 57.008 54.840 0.076 0.000 0.759 203 L CB -0.949 41.137 42.059 0.045 0.000 0.903 203 L HN 0.488 nan 8.230 nan 0.000 0.435 204 Q N 0.155 120.003 119.800 0.079 0.000 1.956 204 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 204 Q C 2.397 178.444 176.000 0.079 0.000 0.998 204 Q CA 3.060 58.905 55.803 0.070 0.000 0.855 204 Q CB -0.804 27.964 28.738 0.050 0.000 0.928 204 Q HN 0.708 nan 8.270 nan 0.000 0.418 205 S N -0.994 114.753 115.700 0.079 0.000 2.419 205 S HA -0.218 4.252 4.470 0.000 0.000 0.235 205 S C 1.980 176.637 174.600 0.094 0.000 1.019 205 S CA 1.176 59.420 58.200 0.073 0.000 0.982 205 S CB -0.923 62.316 63.200 0.065 0.000 0.789 205 S HN 0.560 nan 8.310 nan 0.000 0.490 206 Y N 2.413 122.720 120.300 0.010 0.000 2.133 206 Y HA 0.036 4.586 4.550 0.000 0.000 0.287 206 Y C 2.034 177.943 175.900 0.015 0.000 1.134 206 Y CA 1.320 59.426 58.100 0.009 0.000 1.133 206 Y CB -0.515 37.947 38.460 0.004 0.000 0.987 206 Y HN 0.220 nan 8.280 nan 0.000 0.502 207 I N 0.437 121.051 120.570 0.073 0.000 2.399 207 I HA -0.373 3.797 4.170 0.000 0.000 0.254 207 I C 1.694 177.776 176.117 -0.058 0.000 1.146 207 I CA 1.382 62.677 61.300 -0.009 0.000 1.412 207 I CB -0.532 37.499 38.000 0.051 0.000 1.076 207 I HN 0.324 nan 8.210 nan 0.000 0.432 208 N N 1.200 119.882 118.700 -0.030 0.000 2.047 208 N HA -0.144 4.596 4.740 0.000 0.000 0.193 208 N C 1.522 177.007 175.510 -0.043 0.000 1.055 208 N CA 1.306 54.346 53.050 -0.017 0.000 0.847 208 N CB -0.537 37.953 38.487 0.006 0.000 1.038 208 N HN 0.216 nan 8.380 nan 0.000 0.427 209 N N 0.691 119.344 118.700 -0.079 0.000 2.322 209 N HA -0.146 4.594 4.740 0.000 0.000 0.189 209 N C 1.345 176.790 175.510 -0.109 0.000 1.012 209 N CA 0.770 53.764 53.050 -0.094 0.000 0.880 209 N CB -0.005 38.404 38.487 -0.131 0.000 0.967 209 N HN 0.241 nan 8.380 nan 0.000 0.439 210 R N 0.546 120.931 120.500 -0.191 0.000 2.075 210 R HA 0.188 4.528 4.340 0.000 0.000 0.220 210 R C 2.439 178.766 176.300 0.045 0.000 1.118 210 R CA 0.194 56.224 56.100 -0.118 0.000 0.986 210 R CB -0.982 29.155 30.300 -0.271 0.000 0.884 210 R HN 0.251 nan 8.270 nan 0.000 0.439 211 L N 0.509 121.740 121.223 0.013 0.000 2.079 211 L HA -0.173 4.167 4.340 0.000 0.000 0.210 211 L C 2.542 179.550 176.870 0.229 0.000 1.081 211 L CA 1.042 55.949 54.840 0.110 0.000 0.752 211 L CB -0.420 41.618 42.059 -0.035 0.000 0.896 211 L HN 0.109 nan 8.230 nan 0.000 0.433 212 M N -0.900 118.772 119.600 0.120 0.000 2.084 212 M HA -0.285 4.195 4.480 0.000 0.000 0.259 212 M C 2.460 178.823 176.300 0.106 0.000 1.072 212 M CA 2.045 57.405 55.300 0.100 0.000 1.107 212 M CB -1.224 31.418 32.600 0.069 0.000 1.299 212 M HN 0.204 nan 8.290 nan 0.000 0.413 213 Y N 0.974 121.267 120.300 -0.011 0.000 2.081 213 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 213 Y C 2.274 178.165 175.900 -0.016 0.000 1.163 213 Y CA 2.041 60.127 58.100 -0.023 0.000 1.135 213 Y CB -1.111 37.324 38.460 -0.041 0.000 0.970 213 Y HN 0.276 nan 8.280 nan 0.000 0.498 214 G N 0.803 109.555 108.800 -0.080 0.000 2.476 214 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 214 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 214 G C 1.822 176.564 174.900 -0.264 0.000 1.164 214 G CA 1.167 46.156 45.100 -0.185 0.000 0.768 214 G HN 0.531 nan 8.290 nan 0.000 0.560 215 L N 0.599 121.702 121.223 -0.199 0.000 1.970 215 L HA -0.050 4.290 4.340 0.000 0.000 0.212 215 L C 3.313 180.063 176.870 -0.201 0.000 1.071 215 L CA 1.767 56.447 54.840 -0.268 0.000 0.751 215 L CB -0.399 41.582 42.059 -0.130 0.000 0.889 215 L HN 0.297 nan 8.230 nan 0.000 0.432 216 A N -0.450 122.281 122.820 -0.149 0.000 1.986 216 A HA -0.263 4.057 4.320 0.000 0.000 0.220 216 A C 2.249 179.717 177.584 -0.193 0.000 1.171 216 A CA 1.978 53.937 52.037 -0.130 0.000 0.640 216 A CB -0.865 18.095 19.000 -0.067 0.000 0.811 216 A HN 0.563 nan 8.150 nan 0.000 0.451 217 L N -0.974 120.055 121.223 -0.325 0.000 2.005 217 L HA -0.147 4.193 4.340 0.000 0.000 0.207 217 L C 2.422 179.164 176.870 -0.213 0.000 1.072 217 L CA 1.475 56.111 54.840 -0.339 0.000 0.744 217 L CB -0.257 41.483 42.059 -0.531 0.000 0.895 217 L HN 0.261 nan 8.230 nan 0.000 0.433 218 K N -0.208 120.068 120.400 -0.208 0.000 2.283 218 K HA -0.225 4.095 4.320 0.000 0.000 0.202 218 K C 1.761 178.291 176.600 -0.117 0.000 1.048 218 K CA 0.982 57.177 56.287 -0.153 0.000 0.948 218 K CB -0.092 32.306 32.500 -0.170 0.000 0.742 218 K HN 0.460 nan 8.250 nan 0.000 0.458 219 E N 1.507 121.635 120.200 -0.121 0.000 2.031 219 E HA -0.208 4.142 4.350 0.000 0.000 0.193 219 E C 1.705 178.262 176.600 -0.072 0.000 0.994 219 E CA 1.148 57.498 56.400 -0.085 0.000 0.800 219 E CB 0.131 29.783 29.700 -0.080 0.000 0.752 219 E HN 0.243 nan 8.360 nan 0.000 0.447 220 E N -0.298 119.852 120.200 -0.084 0.000 2.086 220 E HA -0.217 4.133 4.350 0.000 0.000 0.200 220 E C 2.017 178.581 176.600 -0.059 0.000 1.012 220 E CA 1.053 57.409 56.400 -0.073 0.000 0.812 220 E CB -0.405 29.246 29.700 -0.082 0.000 0.743 220 E HN 0.469 nan 8.360 nan 0.000 0.453 221 G N 1.379 110.138 108.800 -0.068 0.000 2.553 221 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 221 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 221 G C 1.493 176.374 174.900 -0.032 0.000 1.195 221 G CA 0.961 46.030 45.100 -0.052 0.000 0.779 221 G HN 0.177 nan 8.290 nan 0.000 0.577 222 Q N 0.232 120.014 119.800 -0.030 0.000 1.967 222 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 222 Q C 2.920 178.927 176.000 0.012 0.000 0.985 222 Q CA 0.974 56.773 55.803 -0.007 0.000 0.839 222 Q CB -0.943 27.791 28.738 -0.007 0.000 0.906 222 Q HN 0.526 nan 8.270 nan 0.000 0.423 223 L N 0.307 121.532 121.223 0.003 0.000 2.113 223 L HA -0.273 4.067 4.340 0.000 0.000 0.221 223 L C 2.464 179.357 176.870 0.039 0.000 1.084 223 L CA 1.315 56.166 54.840 0.018 0.000 0.787 223 L CB -0.605 41.443 42.059 -0.019 0.000 0.893 223 L HN 0.248 nan 8.230 nan 0.000 0.440 224 L N -0.689 120.540 121.223 0.010 0.000 2.208 224 L HA 0.020 4.361 4.340 0.000 0.000 0.196 224 L C 1.303 178.184 176.870 0.019 0.000 1.130 224 L CA 1.195 56.044 54.840 0.014 0.000 0.791 224 L CB -0.235 41.815 42.059 -0.015 0.000 0.969 224 L HN 0.326 nan 8.230 nan 0.000 0.468 225 N N 1.111 119.813 118.700 0.003 0.000 2.346 225 N HA 0.056 4.796 4.740 0.000 0.000 0.225 225 N C 0.303 175.814 175.510 0.002 0.000 1.144 225 N CA 0.119 53.169 53.050 -0.000 0.000 0.837 225 N CB 0.053 38.535 38.487 -0.008 0.000 1.069 225 N HN 0.277 nan 8.380 nan 0.000 0.487 226 G N 0.853 109.661 108.800 0.015 0.000 2.192 226 G HA2 -0.146 3.814 3.960 0.000 0.000 0.258 226 G HA3 -0.146 3.814 3.960 0.000 0.000 0.258 226 G C 1.043 175.952 174.900 0.015 0.000 1.185 226 G CA -0.200 44.911 45.100 0.020 0.000 0.976 226 G HN 0.155 nan 8.290 nan 0.000 0.446 227 D N 2.752 123.157 120.400 0.008 0.000 2.149 227 D HA -0.168 4.472 4.640 0.000 0.000 0.194 227 D C 2.224 178.530 176.300 0.009 0.000 1.001 227 D CA 2.285 56.288 54.000 0.005 0.000 0.849 227 D CB -0.262 40.540 40.800 0.003 0.000 0.939 227 D HN 0.912 nan 8.370 nan 0.000 0.449 228 G N -0.573 108.238 108.800 0.018 0.000 2.199 228 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 228 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 228 G C 0.571 175.482 174.900 0.018 0.000 0.982 228 G CA 0.931 46.044 45.100 0.023 0.000 0.632 228 G HN 0.659 nan 8.290 nan 0.000 0.529 229 T N 0.163 114.724 114.554 0.013 0.000 2.909 229 T HA 0.595 4.945 4.350 0.000 0.000 0.289 229 T C 1.826 176.533 174.700 0.012 0.000 1.005 229 T CA 1.548 63.655 62.100 0.011 0.000 1.084 229 T CB 0.535 69.407 68.868 0.007 0.000 0.975 229 T HN 2.050 nan 8.240 nan 0.000 0.509 230 G N 4.388 113.195 108.800 0.011 0.000 2.699 230 G HA2 -0.327 3.633 3.960 0.000 0.000 0.347 230 G HA3 -0.327 3.633 3.960 0.000 0.000 0.347 230 G C 0.766 175.674 174.900 0.014 0.000 1.225 230 G CA 0.957 46.063 45.100 0.011 0.000 0.973 230 G HN 0.778 nan 8.290 nan 0.000 0.551 231 D N 1.796 122.204 120.400 0.014 0.000 2.354 231 D HA 0.059 4.699 4.640 0.000 0.000 0.209 231 D C 1.310 177.620 176.300 0.017 0.000 1.015 231 D CA -0.051 53.958 54.000 0.015 0.000 0.867 231 D CB -0.135 40.674 40.800 0.015 0.000 0.933 231 D HN 0.311 nan 8.370 nan 0.000 0.520 232 N N 0.951 119.660 118.700 0.015 0.000 2.231 232 N HA 0.045 4.785 4.740 0.000 0.000 0.223 232 N C 0.448 175.974 175.510 0.027 0.000 1.329 232 N CA 0.319 53.379 53.050 0.016 0.000 0.889 232 N CB 0.938 39.432 38.487 0.012 0.000 1.125 232 N HN 0.061 nan 8.380 nan 0.000 0.447 233 L N 0.543 121.785 121.223 0.032 0.000 2.358 233 L HA 0.297 4.637 4.340 0.000 0.000 0.268 233 L C 0.741 177.654 176.870 0.072 0.000 1.032 233 L CA -0.573 54.299 54.840 0.054 0.000 0.805 233 L CB 0.866 42.957 42.059 0.052 0.000 1.253 233 L HN 0.296 nan 8.230 nan 0.000 0.452 234 E N 0.840 121.110 120.200 0.118 0.000 2.130 234 E HA 0.290 4.640 4.350 0.000 0.000 0.284 234 E C -0.285 176.437 176.600 0.203 0.000 1.018 234 E CA -0.315 56.158 56.400 0.123 0.000 0.817 234 E CB 1.681 31.468 29.700 0.144 0.000 1.078 234 E HN 0.730 nan 8.360 nan 0.000 0.396 235 G N 2.519 111.379 108.800 0.100 0.000 2.437 235 G HA2 0.246 4.206 3.960 0.000 0.000 0.319 235 G HA3 0.246 4.206 3.960 0.000 0.000 0.319 235 G C 1.123 176.038 174.900 0.025 0.000 1.158 235 G CA -0.551 44.620 45.100 0.118 0.000 0.899 235 G HN 0.552 nan 8.290 nan 0.000 0.502 236 L N 0.599 121.890 121.223 0.112 0.000 2.040 236 L HA -0.303 4.037 4.340 0.000 0.000 0.228 236 L C 2.636 179.495 176.870 -0.018 0.000 1.092 236 L CA 1.666 56.550 54.840 0.074 0.000 0.805 236 L CB -0.372 41.812 42.059 0.208 0.000 0.905 236 L HN 0.483 nan 8.230 nan 0.000 0.443 237 N N -0.119 118.589 118.700 0.014 0.000 2.272 237 N HA -0.208 4.532 4.740 0.000 0.000 0.185 237 N C 1.784 177.269 175.510 -0.042 0.000 1.014 237 N CA 1.387 54.431 53.050 -0.010 0.000 0.870 237 N CB -0.186 38.299 38.487 -0.003 0.000 0.975 237 N HN 0.342 nan 8.380 nan 0.000 0.433 238 K N 0.862 121.227 120.400 -0.058 0.000 2.067 238 K HA 0.080 4.400 4.320 0.000 0.000 0.203 238 K C 1.751 178.294 176.600 -0.096 0.000 1.048 238 K CA 0.620 56.869 56.287 -0.062 0.000 0.954 238 K CB -0.197 32.277 32.500 -0.044 0.000 0.737 238 K HN -0.134 nan 8.250 nan 0.000 0.444 239 V N 1.774 121.580 119.914 -0.180 0.000 2.427 239 V HA 0.008 4.128 4.120 0.000 0.000 0.248 239 V C 1.303 177.308 176.094 -0.148 0.000 1.051 239 V CA 0.917 63.084 62.300 -0.221 0.000 1.048 239 V CB -1.144 30.374 31.823 -0.509 0.000 0.666 239 V HN 0.448 nan 8.190 nan 0.000 0.456 240 A N 0.616 123.358 122.820 -0.130 0.000 2.583 240 A HA 0.180 4.500 4.320 0.000 0.000 0.231 240 A C 0.690 178.240 177.584 -0.056 0.000 1.065 240 A CA 0.600 52.587 52.037 -0.082 0.000 0.760 240 A CB -0.304 18.667 19.000 -0.049 0.000 1.001 240 A HN 0.425 nan 8.150 nan 0.000 0.509 241 T N 1.689 116.216 114.554 -0.044 0.000 2.889 241 T HA 0.516 4.866 4.350 0.000 0.000 0.291 241 T C 0.685 175.379 174.700 -0.010 0.000 0.995 241 T CA 0.370 62.451 62.100 -0.031 0.000 1.092 241 T CB 1.163 70.010 68.868 -0.035 0.000 0.954 241 T HN 1.130 nan 8.240 nan 0.000 0.506 242 A N 2.530 125.345 122.820 -0.009 0.000 2.425 242 A HA 0.365 4.685 4.320 0.000 0.000 0.242 242 A C -0.151 177.467 177.584 0.058 0.000 1.077 242 A CA -0.409 51.637 52.037 0.015 0.000 0.781 242 A CB -0.196 18.804 19.000 0.000 0.000 1.020 242 A HN 0.809 nan 8.150 nan 0.000 0.494 243 Y N 0.909 121.190 120.300 -0.032 0.000 2.550 243 Y HA 0.175 4.725 4.550 0.000 0.000 0.343 243 Y C 0.372 176.280 175.900 0.013 0.000 1.245 243 Y CA 0.210 58.324 58.100 0.024 0.000 1.462 243 Y CB 0.584 39.085 38.460 0.068 0.000 1.340 243 Y HN 0.659 nan 8.280 nan 0.000 0.604 244 D N 3.610 123.522 120.400 -0.813 0.000 2.479 244 D HA 0.111 4.751 4.640 0.000 0.000 0.218 244 D C 0.691 176.580 176.300 -0.685 0.000 1.131 244 D CA 0.086 53.735 54.000 -0.586 0.000 0.916 244 D CB 0.746 41.302 40.800 -0.407 0.000 1.022 244 D HN 0.802 nan 8.370 nan 0.000 0.515 245 T N 0.932 115.303 114.554 -0.305 0.000 2.751 245 T HA -0.250 4.100 4.350 0.000 0.000 0.268 245 T C 1.914 176.546 174.700 -0.114 0.000 1.045 245 T CA 1.839 63.884 62.100 -0.092 0.000 1.142 245 T CB -0.161 68.707 68.868 0.000 0.000 0.851 245 T HN 0.512 nan 8.240 nan 0.000 0.474 246 S N 1.488 117.095 115.700 -0.154 0.000 2.469 246 S HA 0.035 4.505 4.470 0.000 0.000 0.238 246 S C 1.908 176.411 174.600 -0.162 0.000 0.998 246 S CA 0.569 58.695 58.200 -0.123 0.000 0.957 246 S CB -0.744 62.393 63.200 -0.104 0.000 0.764 246 S HN 0.512 nan 8.310 nan 0.000 0.514 247 L N 0.803 121.874 121.223 -0.255 0.000 2.313 247 L HA 0.092 4.432 4.340 0.000 0.000 0.214 247 L C 0.452 177.017 176.870 -0.509 0.000 1.119 247 L CA 0.088 54.702 54.840 -0.376 0.000 0.809 247 L CB -0.743 41.072 42.059 -0.405 0.000 0.933 247 L HN 0.258 nan 8.230 nan 0.000 0.449 248 N N 1.253 119.827 118.700 -0.209 0.000 2.454 248 N HA 0.291 5.031 4.740 0.000 0.000 0.254 248 N C -0.172 175.322 175.510 -0.027 0.000 1.228 248 N CA 0.340 53.369 53.050 -0.035 0.000 0.900 248 N CB 1.055 39.613 38.487 0.117 0.000 1.089 248 N HN 0.094 nan 8.380 nan 0.000 0.449 249 A N 0.720 123.575 122.820 0.058 0.000 2.423 249 A HA 0.560 4.880 4.320 0.000 0.000 0.304 249 A C -0.294 177.336 177.584 0.076 0.000 1.104 249 A CA -0.797 51.271 52.037 0.052 0.000 0.757 249 A CB 0.555 19.590 19.000 0.059 0.000 1.313 249 A HN 0.521 nan 8.150 nan 0.000 0.423 250 T N 1.260 115.847 114.554 0.054 0.000 2.750 250 T HA 0.374 4.724 4.350 0.000 0.000 0.277 250 T C 1.204 175.944 174.700 0.067 0.000 0.996 250 T CA 1.424 63.556 62.100 0.054 0.000 1.195 250 T CB -0.343 68.549 68.868 0.039 0.000 0.963 250 T HN 2.262 nan 8.240 nan 0.000 0.516 251 G N 3.084 111.929 108.800 0.075 0.000 2.272 251 G HA2 -0.184 3.776 3.960 0.000 0.000 0.280 251 G HA3 -0.184 3.776 3.960 0.000 0.000 0.280 251 G C -0.302 174.657 174.900 0.099 0.000 1.067 251 G CA -0.474 44.674 45.100 0.080 0.000 0.902 251 G HN 0.767 nan 8.290 nan 0.000 0.500 252 D N 0.177 120.653 120.400 0.126 0.000 2.294 252 D HA 0.590 5.230 4.640 0.000 0.000 0.250 252 D C 1.345 177.732 176.300 0.145 0.000 1.058 252 D CA 0.684 54.773 54.000 0.150 0.000 0.950 252 D CB 1.276 42.207 40.800 0.218 0.000 1.158 252 D HN 0.434 nan 8.370 nan 0.000 0.453 253 T N -1.810 112.832 114.554 0.148 0.000 2.824 253 T HA 0.291 4.641 4.350 0.000 0.000 0.277 253 T C 1.326 176.145 174.700 0.200 0.000 0.975 253 T CA -0.619 61.579 62.100 0.163 0.000 0.966 253 T CB 1.197 70.165 68.868 0.168 0.000 1.054 253 T HN 0.238 nan 8.240 nan 0.000 0.533 254 R N 0.344 120.994 120.500 0.249 0.000 2.105 254 R HA -0.067 4.273 4.340 0.000 0.000 0.239 254 R C 2.705 179.189 176.300 0.306 0.000 1.135 254 R CA 1.293 57.629 56.100 0.393 0.000 0.967 254 R CB -0.996 29.581 30.300 0.462 0.000 0.861 254 R HN 0.808 nan 8.270 nan 0.000 0.442 255 A N 1.631 124.622 122.820 0.285 0.000 1.877 255 A HA -0.201 4.119 4.320 0.000 0.000 0.216 255 A C 1.738 179.533 177.584 0.351 0.000 1.186 255 A CA 1.612 53.851 52.037 0.337 0.000 0.620 255 A CB -0.443 18.771 19.000 0.357 0.000 0.822 255 A HN 0.194 nan 8.150 nan 0.000 0.443 256 D N -0.068 120.465 120.400 0.222 0.000 2.158 256 D HA -0.169 4.471 4.640 0.000 0.000 0.197 256 D C 1.901 178.031 176.300 -0.284 0.000 0.995 256 D CA 1.419 55.414 54.000 -0.007 0.000 0.846 256 D CB -0.196 40.616 40.800 0.020 0.000 0.941 256 D HN 0.527 nan 8.370 nan 0.000 0.456 257 I N 1.006 121.532 120.570 -0.073 0.000 2.090 257 I HA -0.255 3.915 4.170 0.000 0.000 0.236 257 I C 2.510 178.461 176.117 -0.277 0.000 1.064 257 I CA 0.826 62.063 61.300 -0.106 0.000 1.324 257 I CB -0.284 37.533 38.000 -0.305 0.000 1.044 257 I HN -0.048 nan 8.210 nan 0.000 0.399 258 I N 1.008 121.364 120.570 -0.357 0.000 2.381 258 I HA -0.328 3.842 4.170 0.000 0.000 0.255 258 I C 2.711 178.787 176.117 -0.067 0.000 1.140 258 I CA 1.205 62.310 61.300 -0.325 0.000 1.404 258 I CB -0.590 37.352 38.000 -0.096 0.000 1.075 258 I HN 0.250 nan 8.210 nan 0.000 0.433 259 A N 0.563 123.338 122.820 -0.075 0.000 1.841 259 A HA -0.206 4.114 4.320 0.000 0.000 0.214 259 A C 2.210 179.675 177.584 -0.198 0.000 1.195 259 A CA 1.423 53.219 52.037 -0.403 0.000 0.611 259 A CB -0.860 17.637 19.000 -0.837 0.000 0.835 259 A HN 0.372 nan 8.150 nan 0.000 0.443 260 H N 0.100 119.159 119.070 -0.018 0.000 2.319 260 H HA -0.154 4.402 4.556 0.000 0.000 0.297 260 H C 2.549 178.017 175.328 0.233 0.000 1.097 260 H CA 1.561 57.693 56.048 0.139 0.000 1.285 260 H CB -0.933 28.976 29.762 0.246 0.000 1.368 260 H HN 0.513 nan 8.280 nan 0.000 0.495 261 A N 1.312 124.328 122.820 0.327 0.000 1.892 261 A HA -0.166 4.154 4.320 0.000 0.000 0.218 261 A C 2.733 180.408 177.584 0.152 0.000 1.188 261 A CA 1.756 53.956 52.037 0.270 0.000 0.631 261 A CB -0.973 18.025 19.000 -0.003 0.000 0.822 261 A HN 0.354 nan 8.150 nan 0.000 0.447 262 I N -1.721 118.903 120.570 0.091 0.000 2.335 262 I HA -0.275 3.895 4.170 0.000 0.000 0.251 262 I C 2.477 178.652 176.117 0.097 0.000 1.129 262 I CA 1.781 63.128 61.300 0.078 0.000 1.402 262 I CB -0.434 37.603 38.000 0.062 0.000 1.069 262 I HN 0.601 nan 8.210 nan 0.000 0.424 263 Y N 1.839 122.146 120.300 0.012 0.000 2.153 263 Y HA -0.282 4.268 4.550 0.000 0.000 0.289 263 Y C 2.637 178.553 175.900 0.026 0.000 1.127 263 Y CA 1.749 59.853 58.100 0.006 0.000 1.131 263 Y CB -0.794 37.667 38.460 0.001 0.000 0.995 263 Y HN 0.137 nan 8.280 nan 0.000 0.505 264 Q N -0.008 119.607 119.800 -0.308 0.000 2.268 264 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 264 Q C 1.818 177.649 176.000 -0.281 0.000 0.988 264 Q CA 2.398 57.962 55.803 -0.398 0.000 0.883 264 Q CB -0.292 28.387 28.738 -0.100 0.000 0.911 264 Q HN 0.452 nan 8.270 nan 0.000 0.430 265 V N -0.188 119.638 119.914 -0.146 0.000 2.809 265 V HA -0.170 3.950 4.120 0.000 0.000 0.256 265 V C 1.991 178.046 176.094 -0.066 0.000 1.080 265 V CA 1.869 64.123 62.300 -0.078 0.000 1.102 265 V CB -0.540 31.264 31.823 -0.031 0.000 0.705 265 V HN 0.420 nan 8.190 nan 0.000 0.475 266 T N -0.416 114.056 114.554 -0.136 0.000 2.942 266 T HA -0.112 4.238 4.350 0.000 0.000 0.265 266 T C 1.701 176.336 174.700 -0.108 0.000 1.062 266 T CA 0.931 62.987 62.100 -0.072 0.000 1.139 266 T CB -0.168 68.713 68.868 0.022 0.000 0.883 266 T HN 0.551 nan 8.240 nan 0.000 0.468 267 E N 1.248 121.298 120.200 -0.250 0.000 2.401 267 E HA -0.096 4.254 4.350 0.000 0.000 0.199 267 E C 2.213 178.775 176.600 -0.063 0.000 1.023 267 E CA 0.968 57.264 56.400 -0.173 0.000 0.859 267 E CB -0.009 29.541 29.700 -0.250 0.000 0.780 267 E HN 0.544 nan 8.360 nan 0.000 0.523 268 S N -0.168 115.526 115.700 -0.010 0.000 2.470 268 S HA -0.046 4.424 4.470 0.000 0.000 0.222 268 S C 0.790 175.499 174.600 0.182 0.000 1.024 268 S CA 0.563 58.827 58.200 0.106 0.000 0.931 268 S CB 0.416 63.706 63.200 0.150 0.000 0.791 268 S HN 0.154 nan 8.310 nan 0.000 0.513 269 E N -0.994 119.249 120.200 0.071 0.000 3.424 269 E HA -0.069 4.281 4.350 0.000 0.000 0.327 269 E C -1.273 175.127 176.600 -0.334 0.000 0.851 269 E CA 0.350 56.680 56.400 -0.117 0.000 1.165 269 E CB -1.964 27.614 29.700 -0.204 0.000 1.573 269 E HN 0.635 nan 8.360 nan 0.000 0.399 270 F N -0.856 119.078 119.950 -0.027 0.000 2.613 270 F HA 0.616 5.143 4.527 0.000 0.000 0.314 270 F C 0.729 176.516 175.800 -0.022 0.000 1.075 270 F CA -0.777 57.210 58.000 -0.021 0.000 0.945 270 F CB 1.909 40.892 39.000 -0.028 0.000 1.310 270 F HN -0.215 nan 8.300 nan 0.000 0.467 271 S N 0.947 116.757 115.700 0.184 0.000 2.584 271 S HA 0.668 5.138 4.470 0.000 0.000 0.273 271 S C 0.055 174.706 174.600 0.086 0.000 1.311 271 S CA -0.722 57.542 58.200 0.106 0.000 1.034 271 S CB 1.267 64.518 63.200 0.085 0.000 0.939 271 S HN 0.764 nan 8.310 nan 0.000 0.513 272 A N 1.558 124.414 122.820 0.060 0.000 2.406 272 A HA 0.449 4.769 4.320 0.000 0.000 0.243 272 A C 1.237 178.858 177.584 0.062 0.000 1.082 272 A CA -0.059 51.996 52.037 0.031 0.000 0.786 272 A CB 0.256 19.285 19.000 0.049 0.000 1.029 272 A HN 0.792 nan 8.150 nan 0.000 0.495 273 S N -0.203 115.546 115.700 0.080 0.000 2.613 273 S HA 0.483 4.953 4.470 0.000 0.000 0.235 273 S C 0.644 175.364 174.600 0.200 0.000 1.073 273 S CA 0.983 59.274 58.200 0.151 0.000 0.899 273 S CB 0.018 63.337 63.200 0.199 0.000 0.818 273 S HN 1.946 nan 8.310 nan 0.000 0.484 274 G N 0.392 109.367 108.800 0.291 0.000 2.506 274 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 274 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 274 G C -2.008 173.045 174.900 0.254 0.000 1.425 274 G CA -0.795 44.434 45.100 0.216 0.000 0.788 274 G HN 0.276 nan 8.290 nan 0.000 0.490 275 I N 0.616 121.237 120.570 0.084 0.000 2.418 275 I HA 0.388 4.558 4.170 0.000 0.000 0.287 275 I C -0.465 175.632 176.117 -0.033 0.000 1.008 275 I CA -1.064 60.273 61.300 0.062 0.000 1.104 275 I CB 2.197 40.187 38.000 -0.018 0.000 1.264 275 I HN 0.120 nan 8.210 nan 0.000 0.438 276 V N 7.589 127.525 119.914 0.038 0.000 2.288 276 V HA 0.408 4.528 4.120 0.000 0.000 0.266 276 V C 0.181 176.300 176.094 0.042 0.000 1.048 276 V CA -0.210 62.072 62.300 -0.030 0.000 0.842 276 V CB 0.677 32.472 31.823 -0.047 0.000 1.064 276 V HN 0.515 nan 8.190 nan 0.000 0.472 277 L N 3.047 124.256 121.223 -0.022 0.000 2.304 277 L HA 0.623 4.963 4.340 0.000 0.000 0.268 277 L C 0.332 177.216 176.870 0.023 0.000 1.010 277 L CA -0.783 54.088 54.840 0.052 0.000 0.813 277 L CB 1.555 43.632 42.059 0.030 0.000 1.315 277 L HN 0.449 nan 8.230 nan 0.000 0.445 278 N N 0.800 119.531 118.700 0.052 0.000 2.444 278 N HA 0.173 4.913 4.740 0.000 0.000 0.271 278 N C -2.065 173.475 175.510 0.050 0.000 1.069 278 N CA -1.643 51.425 53.050 0.030 0.000 0.965 278 N CB 1.963 40.461 38.487 0.018 0.000 1.092 278 N HN 0.218 nan 8.380 nan 0.000 0.476 279 P HA -0.252 nan 4.420 nan 0.000 0.222 279 P C 1.330 178.681 177.300 0.085 0.000 1.157 279 P CA 1.542 64.693 63.100 0.086 0.000 0.905 279 P CB 0.267 31.990 31.700 0.038 0.000 0.792 280 R N -0.506 120.008 120.500 0.024 0.000 2.070 280 R HA -0.133 4.207 4.340 0.000 0.000 0.233 280 R C 1.890 178.194 176.300 0.007 0.000 1.137 280 R CA 1.851 57.949 56.100 -0.005 0.000 0.945 280 R CB -1.219 29.062 30.300 -0.031 0.000 0.845 280 R HN 0.260 nan 8.270 nan 0.000 0.430 281 D N -0.366 120.016 120.400 -0.029 0.000 2.123 281 D HA -0.258 4.382 4.640 0.000 0.000 0.196 281 D C 1.616 177.920 176.300 0.007 0.000 0.992 281 D CA 0.947 54.878 54.000 -0.114 0.000 0.833 281 D CB -0.511 40.136 40.800 -0.254 0.000 0.954 281 D HN 0.435 nan 8.370 nan 0.000 0.455 282 W N 1.196 122.405 121.300 -0.152 0.000 2.332 282 W HA -0.326 4.334 4.660 0.000 0.000 0.321 282 W C 2.457 178.837 176.519 -0.231 0.000 1.219 282 W CA 1.679 58.916 57.345 -0.180 0.000 1.277 282 W CB -0.413 28.958 29.460 -0.148 0.000 1.161 282 W HN 0.123 nan 8.180 nan 0.000 0.476 283 H N 0.945 119.808 119.070 -0.345 0.000 2.252 283 H HA -0.268 4.288 4.556 0.000 0.000 0.292 283 H C 2.037 177.078 175.328 -0.478 0.000 1.082 283 H CA 2.885 58.603 56.048 -0.549 0.000 1.229 283 H CB -0.848 28.731 29.762 -0.304 0.000 1.353 283 H HN 0.011 nan 8.280 nan 0.000 0.488 284 N N 0.069 118.646 118.700 -0.204 0.000 2.334 284 N HA -0.146 4.594 4.740 0.000 0.000 0.187 284 N C 1.992 177.341 175.510 -0.268 0.000 1.016 284 N CA 1.435 54.361 53.050 -0.207 0.000 0.879 284 N CB -0.074 38.360 38.487 -0.089 0.000 0.965 284 N HN 0.510 nan 8.380 nan 0.000 0.438 285 I N 0.593 120.958 120.570 -0.341 0.000 2.296 285 I HA -0.119 4.051 4.170 0.000 0.000 0.242 285 I C 2.289 178.022 176.117 -0.639 0.000 1.087 285 I CA 0.474 61.575 61.300 -0.332 0.000 1.393 285 I CB -0.317 37.572 38.000 -0.185 0.000 1.093 285 I HN -0.003 nan 8.210 nan 0.000 0.421 286 A N 1.041 123.184 122.820 -1.129 0.000 1.997 286 A HA -0.177 4.143 4.320 0.000 0.000 0.221 286 A C 1.964 179.158 177.584 -0.650 0.000 1.172 286 A CA 1.471 52.743 52.037 -1.276 0.000 0.645 286 A CB -0.926 17.148 19.000 -1.542 0.000 0.813 286 A HN 0.470 nan 8.150 nan 0.000 0.454 287 L N -0.207 120.695 121.223 -0.536 0.000 2.715 287 L HA 0.244 4.584 4.340 0.000 0.000 0.238 287 L C 0.027 176.914 176.870 0.030 0.000 1.212 287 L CA -0.485 54.215 54.840 -0.235 0.000 1.017 287 L CB -0.486 41.391 42.059 -0.304 0.000 1.269 287 L HN 0.270 nan 8.230 nan 0.000 0.452 288 L N 1.191 122.434 121.223 0.034 0.000 2.416 288 L HA 0.132 4.472 4.340 0.000 0.000 0.272 288 L C 0.302 177.270 176.870 0.163 0.000 1.161 288 L CA 0.524 55.432 54.840 0.112 0.000 0.845 288 L CB 0.610 42.771 42.059 0.171 0.000 1.119 288 L HN 0.240 nan 8.230 nan 0.000 0.464 289 K N 1.621 122.067 120.400 0.077 0.000 2.306 289 K HA 0.424 4.744 4.320 0.000 0.000 0.236 289 K C -1.205 175.390 176.600 -0.009 0.000 1.013 289 K CA -0.976 55.309 56.287 -0.005 0.000 0.857 289 K CB 1.518 33.957 32.500 -0.101 0.000 1.214 289 K HN 0.538 nan 8.250 nan 0.000 0.449 290 D N -0.905 119.470 120.400 -0.041 0.000 2.440 290 D HA 0.103 4.743 4.640 0.000 0.000 0.258 290 D C 0.307 176.587 176.300 -0.034 0.000 1.092 290 D CA -0.633 53.351 54.000 -0.026 0.000 1.016 290 D CB 0.385 41.167 40.800 -0.030 0.000 1.141 290 D HN 0.269 nan 8.370 nan 0.000 0.552 291 N N -0.416 118.272 118.700 -0.020 0.000 2.635 291 N HA -0.119 4.621 4.740 0.000 0.000 0.191 291 N C 0.580 176.071 175.510 -0.031 0.000 1.155 291 N CA 0.539 53.577 53.050 -0.020 0.000 0.927 291 N CB 0.141 38.623 38.487 -0.009 0.000 0.976 291 N HN 0.506 nan 8.380 nan 0.000 0.448 292 E N -0.652 119.522 120.200 -0.043 0.000 2.364 292 E HA 0.150 4.500 4.350 0.000 0.000 0.196 292 E C 1.062 177.616 176.600 -0.076 0.000 0.990 292 E CA 0.500 56.870 56.400 -0.050 0.000 0.886 292 E CB 0.206 29.879 29.700 -0.045 0.000 0.866 292 E HN 0.301 nan 8.360 nan 0.000 0.493 293 G N 0.311 109.047 108.800 -0.106 0.000 2.179 293 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 293 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 293 G C 0.148 174.879 174.900 -0.281 0.000 0.990 293 G CA -0.163 44.835 45.100 -0.169 0.000 0.646 293 G HN 0.003 nan 8.290 nan 0.000 0.517 294 R N -0.365 120.007 120.500 -0.212 0.000 2.531 294 R HA 0.445 4.785 4.340 0.000 0.000 0.273 294 R C -0.353 175.801 176.300 -0.242 0.000 1.070 294 R CA -0.445 55.528 56.100 -0.211 0.000 1.112 294 R CB 0.260 30.507 30.300 -0.088 0.000 1.049 294 R HN 0.289 nan 8.270 nan 0.000 0.508 295 Y N 2.366 122.667 120.300 0.001 0.000 2.404 295 Y HA 0.042 4.592 4.550 0.000 0.000 0.344 295 Y C 1.793 177.700 175.900 0.011 0.000 0.995 295 Y CA -0.690 57.419 58.100 0.015 0.000 1.201 295 Y CB 0.671 39.145 38.460 0.023 0.000 1.151 295 Y HN 0.361 nan 8.280 nan 0.000 0.517 296 I N 1.918 122.588 120.570 0.168 0.000 2.264 296 I HA -0.307 3.863 4.170 0.000 0.000 0.248 296 I C 1.450 177.498 176.117 -0.116 0.000 1.111 296 I CA 1.711 63.005 61.300 -0.009 0.000 1.382 296 I CB -0.940 37.017 38.000 -0.072 0.000 1.060 296 I HN 0.600 nan 8.210 nan 0.000 0.418 297 F N 0.424 120.356 119.950 -0.029 0.000 2.505 297 F HA 0.407 4.934 4.527 0.000 0.000 0.289 297 F C 1.336 177.114 175.800 -0.037 0.000 1.101 297 F CA 0.376 58.333 58.000 -0.071 0.000 1.446 297 F CB -0.029 38.881 39.000 -0.151 0.000 1.123 297 F HN 0.063 nan 8.300 nan 0.000 0.564 298 G N -0.270 108.637 108.800 0.179 0.000 2.635 298 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 298 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 298 G C -0.465 174.498 174.900 0.104 0.000 1.359 298 G CA -0.404 44.759 45.100 0.105 0.000 1.232 298 G HN 0.298 nan 8.290 nan 0.000 0.597 299 G N 2.202 111.088 108.800 0.144 0.000 2.484 299 G HA2 0.406 4.366 3.960 0.000 0.000 0.235 299 G HA3 0.406 4.366 3.960 0.000 0.000 0.235 299 G C -0.509 174.447 174.900 0.093 0.000 1.282 299 G CA -0.627 44.597 45.100 0.207 0.000 0.857 299 G HN 0.407 nan 8.290 nan 0.000 0.571 300 P HA -0.276 nan 4.420 nan 0.000 0.223 300 P C 1.720 178.984 177.300 -0.061 0.000 1.153 300 P CA 1.378 64.474 63.100 -0.006 0.000 0.853 300 P CB 0.208 31.959 31.700 0.086 0.000 0.777 301 Q N -1.058 118.727 119.800 -0.026 0.000 2.077 301 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 301 Q C 0.927 176.879 176.000 -0.081 0.000 0.989 301 Q CA 1.716 57.493 55.803 -0.043 0.000 0.853 301 Q CB -0.528 28.202 28.738 -0.014 0.000 0.907 301 Q HN 0.300 nan 8.270 nan 0.000 0.418 302 A N -1.403 121.377 122.820 -0.066 0.000 2.594 302 A HA 0.536 4.856 4.320 0.000 0.000 0.295 302 A C -1.324 176.272 177.584 0.020 0.000 1.071 302 A CA -0.778 51.215 52.037 -0.073 0.000 0.685 302 A CB 0.628 19.614 19.000 -0.023 0.000 1.285 302 A HN 0.202 nan 8.150 nan 0.000 0.405 303 F N 1.618 121.508 119.950 -0.100 0.000 2.538 303 F HA 0.188 4.715 4.527 0.000 0.000 0.371 303 F C 1.773 177.525 175.800 -0.079 0.000 1.087 303 F CA 0.437 58.355 58.000 -0.137 0.000 1.250 303 F CB 1.096 40.020 39.000 -0.126 0.000 1.110 303 F HN 0.694 nan 8.300 nan 0.000 0.570 304 T N 3.220 117.832 114.554 0.098 0.000 2.903 304 T HA 0.058 4.408 4.350 0.000 0.000 0.314 304 T C 0.318 175.091 174.700 0.121 0.000 1.078 304 T CA -0.858 61.301 62.100 0.097 0.000 1.114 304 T CB 0.383 69.329 68.868 0.130 0.000 0.987 304 T HN 0.687 nan 8.240 nan 0.000 0.548 305 S N 3.977 119.763 115.700 0.143 0.000 2.584 305 S HA 0.149 4.619 4.470 0.000 0.000 0.270 305 S C 0.438 175.173 174.600 0.226 0.000 1.346 305 S CA -0.843 57.449 58.200 0.153 0.000 1.018 305 S CB 0.223 63.490 63.200 0.111 0.000 0.899 305 S HN 0.769 nan 8.310 nan 0.000 0.542 306 N N 1.463 120.284 118.700 0.203 0.000 3.027 306 N HA 0.232 4.972 4.740 0.000 0.000 0.309 306 N C -0.852 174.675 175.510 0.030 0.000 1.222 306 N CA 0.379 53.528 53.050 0.164 0.000 1.187 306 N CB -0.734 37.764 38.487 0.020 0.000 1.458 306 N HN 0.563 nan 8.380 nan 0.000 0.535 307 I N 1.112 121.753 120.570 0.120 0.000 2.586 307 I HA 0.287 4.457 4.170 0.000 0.000 0.288 307 I C -0.654 175.542 176.117 0.132 0.000 1.147 307 I CA -0.284 61.060 61.300 0.073 0.000 1.047 307 I CB 2.079 40.128 38.000 0.081 0.000 1.244 307 I HN 0.016 nan 8.210 nan 0.000 0.429 308 M N 5.168 124.807 119.600 0.065 0.000 2.535 308 M HA 0.341 4.821 4.480 0.000 0.000 0.314 308 M C -0.955 175.393 176.300 0.081 0.000 1.153 308 M CA -0.257 55.070 55.300 0.045 0.000 0.924 308 M CB 2.005 34.632 32.600 0.045 0.000 1.710 308 M HN 0.648 nan 8.290 nan 0.000 0.451 309 W N 3.480 124.848 121.300 0.113 0.000 6.727 309 W HA -0.248 4.412 4.660 0.000 0.000 0.393 309 W C 1.074 177.622 176.519 0.048 0.000 1.441 309 W CA 0.660 58.039 57.345 0.057 0.000 1.098 309 W CB -1.954 27.530 29.460 0.041 0.000 2.583 309 W HN 1.103 nan 8.180 nan 0.000 1.634 310 G N -1.611 107.317 108.800 0.214 0.000 2.179 310 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 310 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 310 G C 0.000 174.972 174.900 0.120 0.000 0.977 310 G CA 0.170 45.361 45.100 0.151 0.000 0.641 310 G HN 0.366 nan 8.290 nan 0.000 0.533 311 L N 0.160 121.456 121.223 0.123 0.000 2.319 311 L HA 0.581 4.921 4.340 0.000 0.000 0.267 311 L C -2.243 174.650 176.870 0.038 0.000 1.011 311 L CA -2.633 52.259 54.840 0.088 0.000 0.818 311 L CB 2.051 44.175 42.059 0.109 0.000 1.316 311 L HN -0.170 nan 8.230 nan 0.000 0.432 312 P HA 0.174 nan 4.420 nan 0.000 0.274 312 P C -1.170 176.069 177.300 -0.102 0.000 1.237 312 P CA -0.283 62.797 63.100 -0.032 0.000 0.793 312 P CB 0.940 32.629 31.700 -0.020 0.000 0.977 313 V N 2.210 122.002 119.914 -0.203 0.000 2.531 313 V HA 0.329 4.449 4.120 0.000 0.000 0.301 313 V C -0.174 175.712 176.094 -0.345 0.000 1.034 313 V CA -0.712 61.364 62.300 -0.373 0.000 0.865 313 V CB 1.961 33.306 31.823 -0.797 0.000 0.995 313 V HN 0.342 nan 8.190 nan 0.000 0.424 314 V N 3.618 123.358 119.914 -0.289 0.000 2.334 314 V HA 0.653 4.773 4.120 0.000 0.000 0.281 314 V C -2.794 173.165 176.094 -0.225 0.000 1.016 314 V CA -2.457 59.706 62.300 -0.228 0.000 0.832 314 V CB 1.298 33.004 31.823 -0.196 0.000 0.999 314 V HN 0.723 nan 8.190 nan 0.000 0.439 315 P HA 0.494 nan 4.420 nan 0.000 0.270 315 P C -0.469 176.798 177.300 -0.056 0.000 1.551 315 P CA 0.129 63.157 63.100 -0.120 0.000 1.049 315 P CB 1.069 32.730 31.700 -0.065 0.000 1.397 316 T N 2.548 117.072 114.554 -0.051 0.000 2.841 316 T HA 0.248 4.598 4.350 0.000 0.000 0.283 316 T C 1.171 175.860 174.700 -0.018 0.000 1.000 316 T CA -0.718 61.361 62.100 -0.034 0.000 0.977 316 T CB 1.946 70.783 68.868 -0.052 0.000 0.979 316 T HN 0.158 nan 8.240 nan 0.000 0.446 317 K N 1.447 121.841 120.400 -0.009 0.000 2.209 317 K HA -0.073 4.247 4.320 0.000 0.000 0.204 317 K C 2.386 178.979 176.600 -0.012 0.000 1.048 317 K CA 0.987 57.270 56.287 -0.006 0.000 0.940 317 K CB -0.172 32.328 32.500 0.000 0.000 0.729 317 K HN 0.650 nan 8.250 nan 0.000 0.451 318 A N 1.466 124.273 122.820 -0.022 0.000 1.948 318 A HA -0.209 4.111 4.320 0.000 0.000 0.220 318 A C 1.432 179.004 177.584 -0.020 0.000 1.177 318 A CA 1.137 53.156 52.037 -0.029 0.000 0.636 318 A CB -0.362 18.613 19.000 -0.042 0.000 0.815 318 A HN 0.273 nan 8.150 nan 0.000 0.449 319 Q N 0.404 120.196 119.800 -0.014 0.000 2.281 319 Q HA 0.509 4.849 4.340 0.000 0.000 0.267 319 Q C -0.009 175.997 176.000 0.009 0.000 1.053 319 Q CA 0.415 56.219 55.803 0.002 0.000 0.905 319 Q CB 0.324 29.070 28.738 0.013 0.000 1.195 319 Q HN 0.539 nan 8.270 nan 0.000 0.398 320 A N 3.908 126.733 122.820 0.008 0.000 2.587 320 A HA 0.387 4.707 4.320 0.000 0.000 0.233 320 A C 0.180 177.775 177.584 0.020 0.000 1.049 320 A CA 0.373 52.415 52.037 0.009 0.000 0.754 320 A CB -0.273 18.730 19.000 0.004 0.000 0.977 320 A HN 1.003 nan 8.150 nan 0.000 0.509 321 A N 1.685 124.512 122.820 0.011 0.000 2.531 321 A HA 0.489 4.809 4.320 0.000 0.000 0.236 321 A C 1.743 179.341 177.584 0.023 0.000 1.062 321 A CA 0.804 52.845 52.037 0.008 0.000 0.760 321 A CB -0.626 18.372 19.000 -0.004 0.000 0.995 321 A HN 2.810 nan 8.150 nan 0.000 0.501 322 G N 1.521 110.334 108.800 0.021 0.000 2.184 322 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 322 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 322 G C 0.402 175.428 174.900 0.211 0.000 0.975 322 G CA 0.750 45.901 45.100 0.084 0.000 0.642 322 G HN 1.266 nan 8.290 nan 0.000 0.536 323 T N 0.827 115.475 114.554 0.156 0.000 2.855 323 T HA 0.682 5.032 4.350 0.000 0.000 0.281 323 T C -0.544 174.287 174.700 0.219 0.000 1.007 323 T CA 0.107 62.263 62.100 0.092 0.000 1.009 323 T CB 1.569 70.439 68.868 0.004 0.000 0.983 323 T HN 0.974 nan 8.240 nan 0.000 0.455 324 F N -0.567 119.480 119.950 0.161 0.000 2.576 324 F HA 0.833 5.360 4.527 0.000 0.000 0.313 324 F C -0.699 175.144 175.800 0.072 0.000 1.078 324 F CA -1.055 57.030 58.000 0.141 0.000 0.921 324 F CB 1.261 40.369 39.000 0.180 0.000 1.232 324 F HN 0.342 nan 8.300 nan 0.000 0.459 325 T N 2.926 117.722 114.554 0.403 0.000 2.890 325 T HA 0.614 4.964 4.350 0.000 0.000 0.295 325 T C -1.262 173.681 174.700 0.405 0.000 0.993 325 T CA -0.566 61.739 62.100 0.341 0.000 0.979 325 T CB 1.406 70.432 68.868 0.264 0.000 0.967 325 T HN 0.614 nan 8.240 nan 0.000 0.441 326 V N 2.575 122.689 119.914 0.333 0.000 2.540 326 V HA 0.986 5.106 4.120 0.000 0.000 0.302 326 V C 0.432 176.521 176.094 -0.009 0.000 1.035 326 V CA -0.299 62.138 62.300 0.228 0.000 0.873 326 V CB 1.751 33.669 31.823 0.158 0.000 0.992 326 V HN 1.122 nan 8.190 nan 0.000 0.428 327 G N 2.360 110.982 108.800 -0.295 0.000 2.495 327 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 327 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 327 G C -0.262 174.202 174.900 -0.728 0.000 1.397 327 G CA -0.032 44.671 45.100 -0.663 0.000 0.790 327 G HN 0.959 nan 8.290 nan 0.000 0.486 328 G N -0.151 108.340 108.800 -0.515 0.000 3.939 328 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 328 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 328 G C 0.890 175.629 174.900 -0.268 0.000 1.172 328 G CA -0.312 44.629 45.100 -0.264 0.000 1.614 328 G HN 0.392 nan 8.290 nan 0.000 0.639 329 F N 1.607 121.539 119.950 -0.029 0.000 2.048 329 F HA -0.326 4.201 4.527 0.000 0.000 0.296 329 F C 2.718 178.478 175.800 -0.068 0.000 1.109 329 F CA 1.727 59.699 58.000 -0.048 0.000 1.214 329 F CB -0.159 38.818 39.000 -0.037 0.000 0.963 329 F HN 0.465 nan 8.300 nan 0.000 0.491 330 D N 1.202 121.684 120.400 0.138 0.000 2.369 330 D HA -0.266 4.374 4.640 0.000 0.000 0.213 330 D C 0.913 177.214 176.300 0.002 0.000 0.982 330 D CA 1.882 55.914 54.000 0.053 0.000 0.931 330 D CB -0.690 40.144 40.800 0.057 0.000 0.889 330 D HN 0.624 nan 8.370 nan 0.000 0.487 331 M N -4.632 114.950 119.600 -0.030 0.000 5.272 331 M HA 0.649 5.129 4.480 0.000 0.000 0.628 331 M C -0.113 176.112 176.300 -0.124 0.000 2.313 331 M CA -0.410 54.864 55.300 -0.044 0.000 0.393 331 M CB 1.146 33.755 32.600 0.014 0.000 1.463 331 M HN -0.112 nan 8.290 nan 0.000 0.672 332 A N -0.198 122.526 122.820 -0.160 0.000 2.048 332 A HA 0.717 5.037 4.320 0.000 0.000 0.197 332 A C 0.572 178.035 177.584 -0.202 0.000 1.486 332 A CA 0.302 52.223 52.037 -0.194 0.000 1.029 332 A CB 0.601 19.467 19.000 -0.223 0.000 1.101 332 A HN 0.452 nan 8.150 nan 0.000 0.470 333 S N -0.863 114.684 115.700 -0.254 0.000 2.595 333 S HA 0.652 5.122 4.470 0.000 0.000 0.281 333 S C -0.977 173.324 174.600 -0.497 0.000 1.117 333 S CA -0.551 57.401 58.200 -0.413 0.000 0.873 333 S CB 1.906 65.006 63.200 -0.166 0.000 1.108 333 S HN 0.475 nan 8.310 nan 0.000 0.477 334 Q N 1.131 120.564 119.800 -0.612 0.000 2.345 334 Q HA 0.620 4.960 4.340 0.000 0.000 0.275 334 Q C -2.000 173.748 176.000 -0.421 0.000 1.063 334 Q CA -0.607 54.885 55.803 -0.519 0.000 0.819 334 Q CB 1.760 30.142 28.738 -0.593 0.000 1.356 334 Q HN 0.514 nan 8.270 nan 0.000 0.418 335 V N 3.206 122.873 119.914 -0.413 0.000 2.407 335 V HA 0.385 4.505 4.120 0.000 0.000 0.278 335 V C -1.076 174.806 176.094 -0.354 0.000 1.037 335 V CA -0.292 61.850 62.300 -0.263 0.000 0.900 335 V CB 0.658 32.375 31.823 -0.178 0.000 0.983 335 V HN 0.675 nan 8.190 nan 0.000 0.459 336 W N 2.859 124.136 121.300 -0.039 0.000 2.361 336 W HA 0.470 5.130 4.660 0.000 0.000 0.314 336 W C -0.083 176.432 176.519 -0.007 0.000 1.041 336 W CA -0.594 56.746 57.345 -0.008 0.000 1.241 336 W CB 1.040 30.509 29.460 0.015 0.000 1.279 336 W HN 0.466 nan 8.180 nan 0.000 0.436 337 D N 2.579 123.090 120.400 0.184 0.000 2.277 337 D HA 0.121 4.761 4.640 0.000 0.000 0.249 337 D C 1.077 177.457 176.300 0.133 0.000 1.134 337 D CA -0.224 53.845 54.000 0.114 0.000 0.863 337 D CB 2.045 42.878 40.800 0.056 0.000 1.143 337 D HN 0.324 nan 8.370 nan 0.000 0.458 338 R N 2.542 123.100 120.500 0.097 0.000 2.167 338 R HA 0.245 4.585 4.340 0.000 0.000 0.201 338 R C 0.028 176.361 176.300 0.055 0.000 1.024 338 R CA 0.603 56.749 56.100 0.077 0.000 1.053 338 R CB 0.478 30.814 30.300 0.060 0.000 0.987 338 R HN 0.477 nan 8.270 nan 0.000 0.493 339 M N 1.299 120.927 119.600 0.047 0.000 2.277 339 M HA 0.306 4.786 4.480 0.000 0.000 0.282 339 M C -1.700 174.620 176.300 0.032 0.000 1.074 339 M CA -0.776 54.546 55.300 0.037 0.000 0.954 339 M CB 1.875 34.495 32.600 0.032 0.000 1.672 339 M HN 0.022 nan 8.290 nan 0.000 0.471 340 D N 2.874 123.291 120.400 0.029 0.000 2.382 340 D HA 0.264 4.904 4.640 0.000 0.000 0.240 340 D C 0.073 176.387 176.300 0.024 0.000 1.146 340 D CA 0.269 54.283 54.000 0.023 0.000 0.897 340 D CB 1.131 41.943 40.800 0.021 0.000 1.197 340 D HN 0.775 nan 8.370 nan 0.000 0.432 341 A N 1.750 124.583 122.820 0.022 0.000 2.546 341 A HA 0.312 4.632 4.320 0.000 0.000 0.243 341 A C 0.208 177.812 177.584 0.034 0.000 1.063 341 A CA 0.410 52.464 52.037 0.028 0.000 0.757 341 A CB 0.033 19.049 19.000 0.026 0.000 0.991 341 A HN 0.451 nan 8.150 nan 0.000 0.503 342 T N 1.504 116.083 114.554 0.042 0.000 2.909 342 T HA 0.536 4.886 4.350 0.000 0.000 0.299 342 T C -0.793 173.937 174.700 0.050 0.000 1.073 342 T CA -0.477 61.647 62.100 0.041 0.000 0.999 342 T CB 1.686 70.575 68.868 0.034 0.000 1.098 342 T HN 0.513 nan 8.240 nan 0.000 0.477 343 V N 2.477 122.417 119.914 0.043 0.000 2.448 343 V HA 0.543 4.663 4.120 0.000 0.000 0.295 343 V C -0.220 175.896 176.094 0.037 0.000 1.025 343 V CA -0.660 61.668 62.300 0.046 0.000 0.859 343 V CB 1.620 33.467 31.823 0.040 0.000 0.988 343 V HN 0.855 nan 8.190 nan 0.000 0.431 344 E N 2.736 122.959 120.200 0.039 0.000 2.336 344 E HA 0.782 5.132 4.350 0.000 0.000 0.267 344 E C -1.699 174.918 176.600 0.029 0.000 0.906 344 E CA -0.815 55.602 56.400 0.028 0.000 0.781 344 E CB 3.022 32.734 29.700 0.021 0.000 1.261 344 E HN 0.401 nan 8.360 nan 0.000 0.436 345 V N 1.169 121.095 119.914 0.020 0.000 2.638 345 V HA 0.374 4.494 4.120 0.000 0.000 0.306 345 V C -0.624 175.475 176.094 0.008 0.000 1.052 345 V CA -0.707 61.606 62.300 0.021 0.000 0.885 345 V CB 1.836 33.675 31.823 0.027 0.000 0.999 345 V HN 0.607 nan 8.190 nan 0.000 0.424 346 S N 4.096 119.798 115.700 0.003 0.000 2.473 346 S HA 0.548 5.018 4.470 0.000 0.000 0.307 346 S C 0.571 175.174 174.600 0.004 0.000 1.094 346 S CA -0.727 57.466 58.200 -0.012 0.000 1.070 346 S CB 1.515 64.692 63.200 -0.038 0.000 1.019 346 S HN 0.664 nan 8.310 nan 0.000 0.480 347 R N 2.773 123.274 120.500 0.001 0.000 2.206 347 R HA 0.206 4.546 4.340 0.000 0.000 0.198 347 R C 0.527 176.852 176.300 0.042 0.000 0.986 347 R CA 0.688 56.807 56.100 0.033 0.000 1.029 347 R CB -0.038 30.277 30.300 0.025 0.000 0.966 347 R HN 0.739 nan 8.270 nan 0.000 0.487 348 E N 0.802 120.989 120.200 -0.021 0.000 2.501 348 E HA 0.011 4.361 4.350 0.000 0.000 0.200 348 E C -0.611 175.977 176.600 -0.021 0.000 1.016 348 E CA -0.263 56.117 56.400 -0.034 0.000 0.921 348 E CB 0.317 29.933 29.700 -0.139 0.000 1.034 348 E HN 0.056 nan 8.360 nan 0.000 0.468 349 D N 2.197 122.579 120.400 -0.030 0.000 2.426 349 D HA -0.077 4.563 4.640 0.000 0.000 0.261 349 D C 0.540 176.812 176.300 -0.046 0.000 1.245 349 D CA 0.483 54.445 54.000 -0.063 0.000 0.917 349 D CB 0.228 40.963 40.800 -0.107 0.000 1.123 349 D HN 0.123 nan 8.370 nan 0.000 0.508 350 R N 2.588 123.061 120.500 -0.045 0.000 3.657 350 R HA -0.316 4.024 4.340 0.000 0.000 0.533 350 R C 1.073 177.381 176.300 0.013 0.000 0.241 350 R CA 1.262 57.347 56.100 -0.025 0.000 1.659 350 R CB -1.480 28.790 30.300 -0.049 0.000 0.920 350 R HN 0.421 nan 8.270 nan 0.000 0.599 351 D N 1.081 121.489 120.400 0.014 0.000 2.286 351 D HA -0.188 4.452 4.640 0.000 0.000 0.197 351 D C 1.324 177.662 176.300 0.063 0.000 1.015 351 D CA 2.082 56.102 54.000 0.034 0.000 0.871 351 D CB -0.720 40.095 40.800 0.025 0.000 1.044 351 D HN 0.452 nan 8.370 nan 0.000 0.459 352 N N -0.190 118.542 118.700 0.054 0.000 1.586 352 N HA -0.321 4.419 4.740 0.000 0.000 0.124 352 N C 1.359 176.946 175.510 0.130 0.000 0.199 352 N CA 1.931 55.029 53.050 0.079 0.000 1.284 352 N CB -1.369 37.161 38.487 0.072 0.000 1.045 352 N HN 0.196 nan 8.380 nan 0.000 0.871 353 F N 1.132 121.077 119.950 -0.008 0.000 2.115 353 F HA -0.140 4.387 4.527 0.000 0.000 0.300 353 F C 1.989 177.788 175.800 -0.002 0.000 1.092 353 F CA 1.433 59.430 58.000 -0.005 0.000 1.245 353 F CB -0.432 38.563 39.000 -0.008 0.000 0.995 353 F HN 0.052 nan 8.300 nan 0.000 0.481 354 V N -0.619 119.280 119.914 -0.026 0.000 3.623 354 V HA -0.063 4.057 4.120 0.000 0.000 0.271 354 V C 1.525 177.569 176.094 -0.084 0.000 1.248 354 V CA 1.069 63.292 62.300 -0.129 0.000 1.156 354 V CB -0.601 31.202 31.823 -0.033 0.000 0.870 354 V HN 0.229 nan 8.190 nan 0.000 0.453 355 K N -0.004 120.373 120.400 -0.039 0.000 2.413 355 K HA 0.258 4.578 4.320 0.000 0.000 0.204 355 K C -0.123 176.467 176.600 -0.018 0.000 1.041 355 K CA -0.233 56.042 56.287 -0.021 0.000 1.082 355 K CB 0.405 32.910 32.500 0.009 0.000 0.871 355 K HN 0.358 nan 8.250 nan 0.000 0.535 356 N N 1.393 120.072 118.700 -0.035 0.000 2.671 356 N HA -0.215 4.525 4.740 0.000 0.000 0.261 356 N C -0.871 174.650 175.510 0.018 0.000 1.053 356 N CA 0.999 54.038 53.050 -0.018 0.000 0.732 356 N CB -0.651 37.817 38.487 -0.032 0.000 0.887 356 N HN 0.188 nan 8.380 nan 0.000 0.546 357 M N 0.422 120.047 119.600 0.041 0.000 2.593 357 M HA 0.628 5.108 4.480 0.000 0.000 0.290 357 M C -1.430 174.910 176.300 0.067 0.000 1.244 357 M CA -0.600 54.733 55.300 0.055 0.000 0.857 357 M CB 1.879 34.513 32.600 0.057 0.000 1.738 357 M HN 0.119 nan 8.290 nan 0.000 0.461 358 L N 0.452 121.716 121.223 0.069 0.000 2.371 358 L HA 0.805 5.145 4.340 0.000 0.000 0.262 358 L C -0.862 176.056 176.870 0.080 0.000 1.006 358 L CA -0.169 54.711 54.840 0.067 0.000 0.818 358 L CB 2.752 44.848 42.059 0.062 0.000 1.354 358 L HN 0.703 nan 8.230 nan 0.000 0.415 359 T N 3.325 117.917 114.554 0.064 0.000 2.812 359 T HA 0.667 5.017 4.350 0.000 0.000 0.282 359 T C -0.463 174.290 174.700 0.089 0.000 0.990 359 T CA -0.197 61.958 62.100 0.092 0.000 0.960 359 T CB 0.913 69.774 68.868 -0.011 0.000 0.948 359 T HN 0.259 nan 8.240 nan 0.000 0.438 360 I N 4.053 124.705 120.570 0.136 0.000 2.382 360 I HA 0.428 4.598 4.170 0.000 0.000 0.286 360 I C -0.898 175.297 176.117 0.130 0.000 1.002 360 I CA -0.934 60.424 61.300 0.097 0.000 1.135 360 I CB 1.553 39.592 38.000 0.065 0.000 1.288 360 I HN 0.305 nan 8.210 nan 0.000 0.448 361 L N 7.562 128.849 121.223 0.107 0.000 2.334 361 L HA 0.648 4.988 4.340 0.000 0.000 0.273 361 L C -1.056 175.881 176.870 0.111 0.000 1.013 361 L CA -0.203 54.720 54.840 0.138 0.000 0.816 361 L CB 1.738 43.860 42.059 0.106 0.000 1.278 361 L HN 0.748 nan 8.230 nan 0.000 0.431 362 C N 5.497 124.893 119.300 0.159 0.000 2.522 362 C HA 0.745 5.205 4.460 0.000 0.000 0.344 362 C C -0.787 174.321 174.990 0.198 0.000 1.104 362 C CA -0.264 58.856 59.018 0.169 0.000 1.317 362 C CB 0.235 28.094 27.740 0.199 0.000 1.896 362 C HN 0.994 nan 8.230 nan 0.000 0.443 363 E N 3.939 124.210 120.200 0.119 0.000 2.410 363 E HA 0.786 5.136 4.350 0.000 0.000 0.269 363 E C -1.336 175.296 176.600 0.053 0.000 0.937 363 E CA -0.656 55.797 56.400 0.088 0.000 0.793 363 E CB 2.358 32.106 29.700 0.080 0.000 1.314 363 E HN 0.715 nan 8.360 nan 0.000 0.447 364 E N 0.824 121.044 120.200 0.034 0.000 2.392 364 E HA 0.370 4.720 4.350 0.000 0.000 0.279 364 E C -1.446 175.168 176.600 0.022 0.000 0.964 364 E CA -0.850 55.565 56.400 0.023 0.000 0.777 364 E CB 2.060 31.765 29.700 0.009 0.000 1.249 364 E HN 0.519 nan 8.360 nan 0.000 0.449 365 R N 3.142 123.658 120.500 0.027 0.000 2.409 365 R HA 0.515 4.855 4.340 0.000 0.000 0.313 365 R C -0.556 175.770 176.300 0.042 0.000 0.953 365 R CA -0.494 55.625 56.100 0.032 0.000 0.849 365 R CB 1.286 31.606 30.300 0.034 0.000 1.171 365 R HN 0.426 nan 8.270 nan 0.000 0.458 366 L N 1.012 122.260 121.223 0.042 0.000 2.267 366 L HA 0.931 5.271 4.340 0.000 0.000 0.264 366 L C -0.565 176.351 176.870 0.077 0.000 1.021 366 L CA -1.154 53.720 54.840 0.057 0.000 0.861 366 L CB 2.023 44.102 42.059 0.033 0.000 1.443 366 L HN 0.709 nan 8.230 nan 0.000 0.475 367 A N 1.362 124.245 122.820 0.104 0.000 2.547 367 A HA 0.568 4.888 4.320 0.000 0.000 0.300 367 A C -2.092 175.576 177.584 0.140 0.000 1.061 367 A CA -0.323 51.789 52.037 0.125 0.000 0.808 367 A CB 1.257 20.353 19.000 0.160 0.000 1.304 367 A HN 0.353 nan 8.150 nan 0.000 0.393 368 L N 2.459 123.727 121.223 0.075 0.000 2.325 368 L HA 0.865 5.205 4.340 0.000 0.000 0.281 368 L C 0.185 177.012 176.870 -0.071 0.000 1.004 368 L CA -0.164 54.658 54.840 -0.030 0.000 0.823 368 L CB 1.308 43.319 42.059 -0.080 0.000 1.236 368 L HN 1.190 nan 8.230 nan 0.000 0.415 369 A N 4.081 126.837 122.820 -0.108 0.000 2.317 369 A HA 0.642 4.962 4.320 0.000 0.000 0.327 369 A C -0.911 176.410 177.584 -0.439 0.000 1.178 369 A CA -0.460 51.556 52.037 -0.036 0.000 0.817 369 A CB 0.379 19.541 19.000 0.271 0.000 1.189 369 A HN 0.753 nan 8.150 nan 0.000 0.489 370 H N 3.291 122.410 119.070 0.082 0.000 2.736 370 H HA 0.211 4.767 4.556 0.000 0.000 0.271 370 H C -0.055 175.328 175.328 0.092 0.000 1.184 370 H CA -0.093 55.950 56.048 -0.007 0.000 1.378 370 H CB 0.306 30.098 29.762 0.050 0.000 1.428 370 H HN 0.872 nan 8.280 nan 0.000 0.500 371 Y N 1.693 121.938 120.300 -0.092 0.000 2.092 371 Y HA -0.082 4.468 4.550 0.000 0.000 0.282 371 Y C 0.758 176.592 175.900 -0.109 0.000 1.126 371 Y CA 0.423 58.382 58.100 -0.235 0.000 1.111 371 Y CB 0.385 38.679 38.460 -0.277 0.000 0.987 371 Y HN 0.039 nan 8.280 nan 0.000 0.489 372 R N 0.294 120.812 120.500 0.030 0.000 2.310 372 R HA 0.209 4.549 4.340 0.000 0.000 0.316 372 R C -2.425 173.823 176.300 -0.086 0.000 1.004 372 R CA -1.561 54.494 56.100 -0.076 0.000 0.900 372 R CB 1.138 31.267 30.300 -0.285 0.000 1.152 372 R HN 0.024 nan 8.270 nan 0.000 0.513 373 P HA -0.062 nan 4.420 nan 0.000 0.222 373 P C 0.499 177.751 177.300 -0.079 0.000 1.153 373 P CA 0.885 63.947 63.100 -0.063 0.000 0.798 373 P CB 0.428 32.105 31.700 -0.039 0.000 0.796 374 T N -1.457 113.059 114.554 -0.063 0.000 3.139 374 T HA -0.003 4.347 4.350 0.000 0.000 0.267 374 T C 1.590 176.242 174.700 -0.079 0.000 1.164 374 T CA 1.070 63.139 62.100 -0.053 0.000 1.075 374 T CB -0.611 68.249 68.868 -0.015 0.000 0.904 374 T HN 0.057 nan 8.240 nan 0.000 0.540 375 A N 0.650 123.386 122.820 -0.141 0.000 2.308 375 A HA 0.512 4.832 4.320 0.000 0.000 0.217 375 A C 0.663 178.113 177.584 -0.224 0.000 1.216 375 A CA -0.170 51.751 52.037 -0.192 0.000 0.864 375 A CB -0.033 18.776 19.000 -0.318 0.000 0.902 375 A HN 0.543 nan 8.150 nan 0.000 0.499 376 I N 1.009 121.473 120.570 -0.177 0.000 2.647 376 I HA 0.431 4.601 4.170 0.000 0.000 0.295 376 I C -1.241 174.834 176.117 -0.069 0.000 1.078 376 I CA -0.841 60.349 61.300 -0.184 0.000 1.048 376 I CB 2.130 40.024 38.000 -0.176 0.000 1.239 376 I HN -0.082 nan 8.210 nan 0.000 0.421 377 I N 4.204 124.772 120.570 -0.004 0.000 2.545 377 I HA 0.444 4.614 4.170 0.000 0.000 0.292 377 I C -0.502 175.673 176.117 0.097 0.000 1.040 377 I CA -0.750 60.597 61.300 0.079 0.000 1.068 377 I CB 1.749 39.855 38.000 0.175 0.000 1.251 377 I HN 0.585 nan 8.210 nan 0.000 0.424 378 K N 3.499 123.907 120.400 0.013 0.000 2.376 378 K HA 0.773 5.093 4.320 0.000 0.000 0.257 378 K C -0.545 175.863 176.600 -0.321 0.000 0.939 378 K CA -0.355 55.852 56.287 -0.134 0.000 0.809 378 K CB 2.165 34.609 32.500 -0.094 0.000 1.121 378 K HN 0.956 nan 8.250 nan 0.000 0.425 379 G N 1.075 109.283 108.800 -0.987 0.000 2.725 379 G HA2 0.517 4.477 3.960 0.000 0.000 0.288 379 G HA3 0.517 4.477 3.960 0.000 0.000 0.288 379 G C -1.401 172.760 174.900 -1.232 0.000 1.399 379 G CA -0.529 43.848 45.100 -1.205 0.000 0.859 379 G HN 0.425 nan 8.290 nan 0.000 0.479 380 T N 0.739 114.963 114.554 -0.550 0.000 2.841 380 T HA 0.423 4.773 4.350 0.000 0.000 0.285 380 T C -0.970 173.778 174.700 0.080 0.000 0.991 380 T CA -0.204 61.809 62.100 -0.144 0.000 0.966 380 T CB 0.972 69.821 68.868 -0.031 0.000 0.962 380 T HN 0.260 nan 8.240 nan 0.000 0.438 381 F N 2.248 122.287 119.950 0.147 0.000 2.494 381 F HA 0.233 4.760 4.527 0.000 0.000 0.369 381 F C 1.234 177.097 175.800 0.105 0.000 1.098 381 F CA -0.288 57.813 58.000 0.169 0.000 1.154 381 F CB 0.213 39.308 39.000 0.158 0.000 1.103 381 F HN 0.360 nan 8.300 nan 0.000 0.549 382 S N 2.931 118.770 115.700 0.232 0.000 2.464 382 S HA 0.561 5.031 4.470 0.000 0.000 0.313 382 S C -0.233 174.458 174.600 0.151 0.000 1.078 382 S CA -0.524 57.774 58.200 0.164 0.000 1.096 382 S CB 0.176 63.449 63.200 0.122 0.000 1.032 382 S HN 0.702 nan 8.310 nan 0.000 0.498 383 S N 1.678 117.462 115.700 0.140 0.000 2.636 383 S HA 0.978 5.448 4.470 0.000 0.000 0.268 383 S C -0.393 174.256 174.600 0.082 0.000 1.159 383 S CA -0.580 57.687 58.200 0.111 0.000 0.815 383 S CB 1.560 64.837 63.200 0.128 0.000 1.130 383 S HN 0.889 nan 8.310 nan 0.000 0.471 384 G N 0.000 108.839 108.800 0.066 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925