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 2ayn_1_A DATA FIRST_RESID 100 DATA SEQUENCE MELPCGLTNL GNTCYMNATV QCIRSVPELK DALKRYAGAL XXXXXXASAQ DATA SEQUENCE YITAALRDLF DSMDKTSSSI PPIILLQFLH MAFPQFAEKG EQGQYLQQDA DATA SEQUENCE NECWIQMMRV LQQKLEAIED DXXXXXXXXX XXXXXXXXXK SLIDQFFGVE DATA SEQUENCE FETTMKCTES EEEEVTKGKE NQLQLSCFIN QEVKYLFTGL KLRLQEEITK DATA SEQUENCE QSPTLQRNAL YIKSSKISRL PAYLTIQMVR FFYKEKESVN AKVLKDVKFP DATA SEQUENCE LMLDMYELCT PELQEKMVSF RSKFKDLEDX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XEPFSFADDI GSNNCGYYDL QAVLTHQGRS SSSGHYVSWV KRKQDEWIKF DATA SEQUENCE DDDKVSIVTP EDILRLSGGG DWHIAYVLLY GPR 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 100 M HA 0.000 nan 4.480 nan 0.000 0.227 100 M C 0.000 176.293 176.300 -0.012 0.000 1.140 100 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 100 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 101 E N 1.766 121.959 120.200 -0.012 0.000 2.259 101 E HA 0.698 5.049 4.350 0.002 0.000 0.281 101 E C -1.124 175.461 176.600 -0.025 0.000 1.037 101 E CA 0.105 56.496 56.400 -0.014 0.000 0.854 101 E CB 1.018 30.713 29.700 -0.009 0.000 1.051 101 E HN 0.261 nan 8.360 nan 0.000 0.409 102 L N 3.246 124.450 121.223 -0.031 0.000 2.869 102 L HA 0.356 4.697 4.340 0.002 0.000 0.265 102 L C -2.502 174.346 176.870 -0.037 0.000 1.011 102 L CA -1.877 52.928 54.840 -0.058 0.000 0.913 102 L CB 1.813 43.819 42.059 -0.090 0.000 1.490 102 L HN 0.405 nan 8.230 nan 0.000 0.410 103 P HA 0.184 nan 4.420 nan 0.000 0.276 103 P C -1.017 176.342 177.300 0.098 0.000 1.261 103 P CA -0.539 62.598 63.100 0.061 0.000 0.800 103 P CB 0.576 32.392 31.700 0.192 0.000 1.066 104 C N 1.374 120.756 119.300 0.137 0.000 2.648 104 C HA 0.539 5.000 4.460 0.002 0.000 0.415 104 C C 1.019 176.141 174.990 0.219 0.000 1.366 104 C CA 0.208 59.301 59.018 0.125 0.000 1.756 104 C CB -1.809 25.979 27.740 0.080 0.000 2.549 104 C HN 0.689 nan 8.230 nan 0.000 0.597 105 G N 5.447 114.343 108.800 0.160 0.000 2.502 105 G HA2 0.607 4.568 3.960 0.002 0.000 0.305 105 G HA3 0.607 4.568 3.960 0.002 0.000 0.305 105 G C -1.157 173.799 174.900 0.094 0.000 1.190 105 G CA -0.612 44.602 45.100 0.190 0.000 0.933 105 G HN 0.848 nan 8.290 nan 0.000 0.503 106 L N 0.234 121.499 121.223 0.069 0.000 2.365 106 L HA 0.363 4.704 4.340 0.002 0.000 0.273 106 L C 0.087 176.961 176.870 0.006 0.000 1.000 106 L CA -0.808 54.036 54.840 0.007 0.000 0.819 106 L CB 2.407 44.438 42.059 -0.046 0.000 1.284 106 L HN 0.409 nan 8.230 nan 0.000 0.418 107 T N 1.660 116.210 114.554 -0.006 0.000 2.814 107 T HA 0.056 4.407 4.350 0.002 0.000 0.297 107 T C 0.289 174.985 174.700 -0.006 0.000 0.956 107 T CA -0.302 61.799 62.100 0.001 0.000 1.123 107 T CB 0.330 69.198 68.868 -0.000 0.000 0.902 107 T HN 0.416 nan 8.240 nan 0.000 0.528 108 N N 3.241 121.951 118.700 0.016 0.000 2.452 108 N HA 0.037 4.778 4.740 0.002 0.000 0.266 108 N C 0.505 176.028 175.510 0.022 0.000 1.209 108 N CA -0.052 53.012 53.050 0.023 0.000 0.929 108 N CB 0.440 38.963 38.487 0.061 0.000 1.063 108 N HN 0.587 nan 8.380 nan 0.000 0.472 109 L N 2.453 123.680 121.223 0.005 0.000 2.592 109 L HA 0.259 4.600 4.340 0.002 0.000 0.227 109 L C 0.900 177.821 176.870 0.085 0.000 1.127 109 L CA 0.002 54.859 54.840 0.028 0.000 0.884 109 L CB -0.175 41.876 42.059 -0.012 0.000 1.065 109 L HN 0.806 nan 8.230 nan 0.000 0.457 110 G N 0.567 109.428 108.800 0.101 0.000 2.328 110 G HA2 -0.153 3.807 3.960 0.002 0.000 0.244 110 G HA3 -0.153 3.807 3.960 0.002 0.000 0.244 110 G C -0.356 174.661 174.900 0.194 0.000 1.317 110 G CA -0.964 44.233 45.100 0.161 0.000 1.261 110 G HN 0.215 nan 8.290 nan 0.000 0.648 111 N N -0.182 118.626 118.700 0.180 0.000 2.648 111 N HA -0.187 4.554 4.740 0.002 0.000 0.265 111 N C 1.042 176.712 175.510 0.266 0.000 1.100 111 N CA 2.032 55.229 53.050 0.244 0.000 0.715 111 N CB -1.215 37.428 38.487 0.259 0.000 0.881 111 N HN 1.522 nan 8.380 nan 0.000 0.548 112 T N -5.277 109.345 114.554 0.113 0.000 3.087 112 T HA 0.082 4.433 4.350 0.002 0.000 0.283 112 T C 1.937 176.431 174.700 -0.344 0.000 0.956 112 T CA 0.424 62.404 62.100 -0.199 0.000 0.894 112 T CB -0.771 67.966 68.868 -0.217 0.000 1.160 112 T HN 0.519 nan 8.240 nan 0.000 0.532 113 C N 1.832 121.128 119.300 -0.007 0.000 2.403 113 C HA -0.146 4.315 4.460 0.002 0.000 0.279 113 C C 2.424 177.373 174.990 -0.068 0.000 1.269 113 C CA 0.760 59.800 59.018 0.037 0.000 1.774 113 C CB -2.311 25.590 27.740 0.268 0.000 1.993 113 C HN 0.726 nan 8.230 nan 0.000 0.496 114 Y N 1.185 121.433 120.300 -0.087 0.000 2.207 114 Y HA -0.194 4.357 4.550 0.001 0.000 0.287 114 Y C 2.517 178.208 175.900 -0.348 0.000 1.156 114 Y CA 1.824 59.638 58.100 -0.476 0.000 1.182 114 Y CB -0.947 37.115 38.460 -0.662 0.000 0.979 114 Y HN 0.366 nan 8.280 nan 0.000 0.521 115 M N 0.831 119.763 119.600 -1.113 0.000 2.102 115 M HA -0.136 4.345 4.480 0.002 0.000 0.259 115 M C 1.633 177.671 176.300 -0.437 0.000 1.083 115 M CA 1.788 56.617 55.300 -0.784 0.000 1.141 115 M CB -0.265 31.771 32.600 -0.940 0.000 1.318 115 M HN 0.290 nan 8.290 nan 0.000 0.421 116 N N 1.633 120.106 118.700 -0.377 0.000 2.058 116 N HA -0.235 4.506 4.740 0.002 0.000 0.200 116 N C 1.746 177.130 175.510 -0.210 0.000 1.033 116 N CA 2.313 55.221 53.050 -0.238 0.000 0.880 116 N CB -1.158 37.237 38.487 -0.153 0.000 1.069 116 N HN 0.536 nan 8.380 nan 0.000 0.461 117 A N 0.352 123.082 122.820 -0.150 0.000 1.870 117 A HA -0.268 4.053 4.320 0.002 0.000 0.219 117 A C 2.429 179.957 177.584 -0.093 0.000 1.224 117 A CA 2.900 54.895 52.037 -0.070 0.000 0.650 117 A CB -1.559 17.479 19.000 0.063 0.000 0.836 117 A HN 0.416 nan 8.150 nan 0.000 0.454 118 T N -0.172 114.308 114.554 -0.124 0.000 2.570 118 T HA -0.212 4.139 4.350 0.002 0.000 0.266 118 T C 1.897 176.394 174.700 -0.338 0.000 1.071 118 T CA 2.300 64.271 62.100 -0.215 0.000 1.172 118 T CB -0.889 67.823 68.868 -0.262 0.000 0.864 118 T HN 0.217 nan 8.240 nan 0.000 0.421 119 V N 1.330 121.064 119.914 -0.299 0.000 2.277 119 V HA -0.298 3.823 4.120 0.002 0.000 0.253 119 V C 2.623 178.608 176.094 -0.182 0.000 1.067 119 V CA 2.241 64.406 62.300 -0.225 0.000 1.047 119 V CB -0.857 30.854 31.823 -0.186 0.000 0.649 119 V HN 0.381 nan 8.190 nan 0.000 0.447 120 Q N -0.792 118.851 119.800 -0.263 0.000 2.061 120 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 120 Q C 2.239 178.062 176.000 -0.294 0.000 0.984 120 Q CA 2.614 58.182 55.803 -0.391 0.000 0.846 120 Q CB -0.711 27.620 28.738 -0.677 0.000 0.902 120 Q HN 0.744 nan 8.270 nan 0.000 0.421 121 C N -0.539 118.647 119.300 -0.191 0.000 2.436 121 C HA -0.111 4.350 4.460 0.002 0.000 0.277 121 C C 2.447 177.347 174.990 -0.150 0.000 1.241 121 C CA 0.667 59.651 59.018 -0.056 0.000 1.721 121 C CB -1.140 26.720 27.740 0.200 0.000 2.043 121 C HN 0.571 nan 8.230 nan 0.000 0.472 122 I N 1.468 121.824 120.570 -0.356 0.000 2.143 122 I HA -0.320 3.851 4.170 0.002 0.000 0.245 122 I C 2.747 178.734 176.117 -0.218 0.000 1.068 122 I CA 2.329 63.415 61.300 -0.356 0.000 1.326 122 I CB -0.637 37.143 38.000 -0.367 0.000 1.028 122 I HN 0.476 nan 8.210 nan 0.000 0.412 123 R N 1.285 121.629 120.500 -0.261 0.000 2.280 123 R HA -0.092 4.249 4.340 0.002 0.000 0.207 123 R C 2.059 178.121 176.300 -0.397 0.000 1.043 123 R CA 1.375 57.142 56.100 -0.554 0.000 1.006 123 R CB -0.514 29.231 30.300 -0.924 0.000 0.885 123 R HN 0.420 nan 8.270 nan 0.000 0.467 124 S N -0.077 115.476 115.700 -0.244 0.000 2.547 124 S HA 0.022 4.492 4.470 0.002 0.000 0.235 124 S C 0.643 175.145 174.600 -0.162 0.000 0.980 124 S CA 0.102 58.205 58.200 -0.162 0.000 0.941 124 S CB 0.067 63.224 63.200 -0.071 0.000 0.763 124 S HN 0.103 nan 8.310 nan 0.000 0.532 125 V N 3.614 123.392 119.914 -0.226 0.000 2.334 125 V HA 0.284 4.405 4.120 0.002 0.000 0.267 125 V C -1.397 174.547 176.094 -0.250 0.000 1.040 125 V CA -1.753 60.350 62.300 -0.328 0.000 0.866 125 V CB 1.038 32.598 31.823 -0.440 0.000 1.019 125 V HN 0.181 nan 8.190 nan 0.000 0.468 126 P HA -0.198 nan 4.420 nan 0.000 0.209 126 P C 1.387 178.599 177.300 -0.147 0.000 1.167 126 P CA 1.295 64.331 63.100 -0.107 0.000 0.941 126 P CB 0.275 31.967 31.700 -0.014 0.000 0.787 127 E N -1.251 118.843 120.200 -0.176 0.000 2.284 127 E HA -0.190 4.161 4.350 0.002 0.000 0.200 127 E C 1.759 178.194 176.600 -0.275 0.000 1.008 127 E CA 0.752 56.971 56.400 -0.300 0.000 0.829 127 E CB -0.987 28.319 29.700 -0.657 0.000 0.744 127 E HN 0.140 nan 8.360 nan 0.000 0.491 128 L N 0.685 121.777 121.223 -0.218 0.000 2.022 128 L HA -0.078 4.263 4.340 0.002 0.000 0.204 128 L C 1.690 178.515 176.870 -0.075 0.000 1.076 128 L CA 1.778 56.548 54.840 -0.116 0.000 0.749 128 L CB -0.358 41.659 42.059 -0.071 0.000 0.903 128 L HN -0.105 nan 8.230 nan 0.000 0.439 129 K N -0.129 120.201 120.400 -0.118 0.000 2.000 129 K HA -0.239 4.082 4.320 0.002 0.000 0.218 129 K C 1.781 178.366 176.600 -0.025 0.000 1.053 129 K CA 2.030 58.266 56.287 -0.085 0.000 0.946 129 K CB -0.675 31.714 32.500 -0.185 0.000 0.723 129 K HN 0.404 nan 8.250 nan 0.000 0.446 130 D N 0.534 120.899 120.400 -0.058 0.000 2.191 130 D HA -0.267 4.374 4.640 0.002 0.000 0.190 130 D C 1.876 178.167 176.300 -0.015 0.000 1.007 130 D CA 1.835 55.812 54.000 -0.038 0.000 0.865 130 D CB -0.388 40.376 40.800 -0.060 0.000 0.929 130 D HN 0.345 nan 8.370 nan 0.000 0.447 131 A N 0.930 123.731 122.820 -0.032 0.000 1.883 131 A HA -0.169 4.152 4.320 0.002 0.000 0.217 131 A C 2.524 180.130 177.584 0.038 0.000 1.186 131 A CA 1.166 53.199 52.037 -0.007 0.000 0.624 131 A CB -0.925 18.055 19.000 -0.035 0.000 0.822 131 A HN 0.203 nan 8.150 nan 0.000 0.444 132 L N -0.616 120.631 121.223 0.040 0.000 1.971 132 L HA -0.286 4.054 4.340 0.002 0.000 0.215 132 L C 2.671 179.607 176.870 0.111 0.000 1.072 132 L CA 2.177 57.062 54.840 0.075 0.000 0.758 132 L CB -0.512 41.615 42.059 0.113 0.000 0.889 132 L HN 0.388 nan 8.230 nan 0.000 0.433 133 K N -0.419 120.031 120.400 0.083 0.000 2.107 133 K HA -0.290 4.031 4.320 0.002 0.000 0.211 133 K C 2.163 178.801 176.600 0.064 0.000 1.049 133 K CA 1.820 58.145 56.287 0.065 0.000 0.927 133 K CB -0.320 32.203 32.500 0.038 0.000 0.714 133 K HN 0.181 nan 8.250 nan 0.000 0.452 134 R N 0.123 120.662 120.500 0.066 0.000 2.328 134 R HA -0.078 4.263 4.340 0.002 0.000 0.207 134 R C 0.396 176.754 176.300 0.096 0.000 1.056 134 R CA 0.148 56.284 56.100 0.060 0.000 1.016 134 R CB -0.075 30.255 30.300 0.050 0.000 0.872 134 R HN 0.084 nan 8.270 nan 0.000 0.471 135 Y N 0.134 120.426 120.300 -0.015 0.000 2.385 135 Y HA 0.286 4.837 4.550 0.001 0.000 0.346 135 Y C -0.480 175.405 175.900 -0.026 0.000 1.270 135 Y CA -0.262 57.826 58.100 -0.022 0.000 1.472 135 Y CB 0.810 39.252 38.460 -0.029 0.000 1.354 135 Y HN 0.138 nan 8.280 nan 0.000 0.611 136 A N 2.479 124.636 122.820 -1.104 0.000 2.562 136 A HA 0.581 4.902 4.320 0.002 0.000 0.305 136 A C -0.748 176.304 177.584 -0.886 0.000 1.059 136 A CA -0.127 51.444 52.037 -0.777 0.000 0.835 136 A CB 0.212 19.010 19.000 -0.336 0.000 1.299 136 A HN 1.197 nan 8.150 nan 0.000 0.392 137 G N 0.076 108.503 108.800 -0.621 0.000 3.211 137 G HA2 1.077 5.038 3.960 0.002 0.000 0.167 137 G HA3 1.077 5.038 3.960 0.002 0.000 0.167 137 G C -0.139 174.641 174.900 -0.200 0.000 1.212 137 G CA -0.230 44.651 45.100 -0.365 0.000 0.928 137 G HN 2.455 nan 8.290 nan 0.000 0.607 138 A N -1.060 121.672 122.820 -0.147 0.000 2.540 138 A HA 0.483 4.804 4.320 0.002 0.000 0.315 138 A C -0.501 177.029 177.584 -0.089 0.000 1.037 138 A CA -0.520 51.456 52.037 -0.101 0.000 0.940 138 A CB 0.024 18.977 19.000 -0.078 0.000 1.262 138 A HN 1.124 nan 8.150 nan 0.000 0.377 147 S N -0.160 115.579 115.700 0.066 0.000 2.370 147 S HA -0.085 4.386 4.470 0.002 0.000 0.226 147 S C 2.306 176.956 174.600 0.083 0.000 1.033 147 S CA 2.362 60.604 58.200 0.071 0.000 1.011 147 S CB -0.656 62.480 63.200 -0.106 0.000 0.852 147 S HN 1.540 nan 8.310 nan 0.000 0.457 148 A N 1.457 124.289 122.820 0.021 0.000 1.848 148 A HA -0.330 3.991 4.320 0.002 0.000 0.217 148 A C 2.041 179.649 177.584 0.041 0.000 1.220 148 A CA 2.328 54.381 52.037 0.025 0.000 0.645 148 A CB -1.315 17.695 19.000 0.017 0.000 0.842 148 A HN 0.560 nan 8.150 nan 0.000 0.451 149 Q N -1.621 118.184 119.800 0.009 0.000 2.124 149 Q HA -0.311 4.030 4.340 0.002 0.000 0.215 149 Q C 1.957 177.976 176.000 0.032 0.000 1.015 149 Q CA 2.730 58.530 55.803 -0.005 0.000 0.890 149 Q CB -0.417 28.260 28.738 -0.101 0.000 0.966 149 Q HN 0.807 nan 8.270 nan 0.000 0.412 150 Y N -0.122 120.267 120.300 0.148 0.000 2.165 150 Y HA -0.244 4.307 4.550 0.002 0.000 0.286 150 Y C 2.185 178.201 175.900 0.193 0.000 1.155 150 Y CA 1.333 59.593 58.100 0.267 0.000 1.164 150 Y CB -0.042 38.671 38.460 0.422 0.000 0.978 150 Y HN 0.205 nan 8.280 nan 0.000 0.513 151 I N -0.944 119.803 120.570 0.296 0.000 2.353 151 I HA -0.269 3.902 4.170 0.002 0.000 0.248 151 I C 2.121 178.209 176.117 -0.047 0.000 1.119 151 I CA 1.365 62.730 61.300 0.108 0.000 1.417 151 I CB -0.432 37.630 38.000 0.104 0.000 1.078 151 I HN 0.222 nan 8.210 nan 0.000 0.421 152 T N 0.872 115.388 114.554 -0.063 0.000 2.708 152 T HA -0.159 4.192 4.350 0.002 0.000 0.266 152 T C 2.067 176.686 174.700 -0.136 0.000 1.037 152 T CA 1.408 63.390 62.100 -0.197 0.000 1.146 152 T CB -0.361 68.266 68.868 -0.401 0.000 0.865 152 T HN 0.452 nan 8.240 nan 0.000 0.435 153 A N 1.955 124.784 122.820 0.014 0.000 1.834 153 A HA 0.059 4.380 4.320 0.002 0.000 0.216 153 A C 2.732 180.253 177.584 -0.105 0.000 1.203 153 A CA 2.238 54.310 52.037 0.058 0.000 0.621 153 A CB -1.502 17.554 19.000 0.093 0.000 0.841 153 A HN 0.515 nan 8.150 nan 0.000 0.446 154 A N -0.862 121.836 122.820 -0.204 0.000 1.940 154 A HA -0.203 4.118 4.320 0.002 0.000 0.221 154 A C 2.180 179.557 177.584 -0.344 0.000 1.190 154 A CA 2.154 53.976 52.037 -0.358 0.000 0.647 154 A CB -0.758 17.898 19.000 -0.574 0.000 0.821 154 A HN 0.789 nan 8.150 nan 0.000 0.457 155 L N 0.335 121.345 121.223 -0.356 0.000 2.046 155 L HA -0.192 4.149 4.340 0.002 0.000 0.208 155 L C 2.642 179.097 176.870 -0.692 0.000 1.077 155 L CA 2.635 57.139 54.840 -0.560 0.000 0.747 155 L CB -0.570 41.176 42.059 -0.521 0.000 0.896 155 L HN 0.608 nan 8.230 nan 0.000 0.432 156 R N -0.982 119.296 120.500 -0.371 0.000 2.073 156 R HA -0.117 4.223 4.340 0.002 0.000 0.234 156 R C 1.760 177.978 176.300 -0.136 0.000 1.134 156 R CA 1.735 57.724 56.100 -0.186 0.000 0.952 156 R CB -1.531 28.760 30.300 -0.015 0.000 0.850 156 R HN 0.235 nan 8.270 nan 0.000 0.433 157 D N 0.824 121.138 120.400 -0.145 0.000 2.133 157 D HA -0.191 4.450 4.640 0.002 0.000 0.192 157 D C 1.829 178.060 176.300 -0.115 0.000 1.001 157 D CA 1.553 55.488 54.000 -0.109 0.000 0.844 157 D CB -0.235 40.485 40.800 -0.133 0.000 0.944 157 D HN 0.184 nan 8.370 nan 0.000 0.447 158 L N -0.393 120.702 121.223 -0.214 0.000 1.989 158 L HA -0.223 4.118 4.340 0.002 0.000 0.211 158 L C 2.096 178.952 176.870 -0.023 0.000 1.071 158 L CA 1.265 55.994 54.840 -0.184 0.000 0.749 158 L CB -0.212 41.653 42.059 -0.323 0.000 0.890 158 L HN -0.003 nan 8.230 nan 0.000 0.431 159 F N 0.440 120.334 119.950 -0.094 0.000 2.091 159 F HA -0.288 4.240 4.527 0.001 0.000 0.299 159 F C 2.550 178.314 175.800 -0.060 0.000 1.103 159 F CA 1.166 59.116 58.000 -0.084 0.000 1.228 159 F CB -1.244 37.703 39.000 -0.088 0.000 0.984 159 F HN 0.248 nan 8.300 nan 0.000 0.477 160 D N 0.045 120.529 120.400 0.140 0.000 2.108 160 D HA -0.170 4.471 4.640 0.002 0.000 0.190 160 D C 2.304 178.629 176.300 0.041 0.000 0.995 160 D CA 2.123 56.162 54.000 0.065 0.000 0.834 160 D CB -0.390 40.427 40.800 0.029 0.000 0.967 160 D HN 0.165 nan 8.370 nan 0.000 0.446 161 S N 0.186 115.898 115.700 0.021 0.000 2.440 161 S HA -0.128 4.343 4.470 0.002 0.000 0.238 161 S C 1.992 176.606 174.600 0.023 0.000 1.010 161 S CA 0.720 58.926 58.200 0.010 0.000 0.972 161 S CB -0.097 63.097 63.200 -0.010 0.000 0.774 161 S HN 0.304 nan 8.310 nan 0.000 0.501 162 M N 0.903 120.532 119.600 0.048 0.000 2.288 162 M HA -0.029 4.452 4.480 0.002 0.000 0.266 162 M C 0.494 176.816 176.300 0.037 0.000 1.072 162 M CA 0.905 56.237 55.300 0.054 0.000 1.132 162 M CB -0.305 32.353 32.600 0.095 0.000 1.386 162 M HN 0.046 nan 8.290 nan 0.000 0.432 163 D N 1.036 121.456 120.400 0.032 0.000 2.346 163 D HA 0.024 4.665 4.640 0.002 0.000 0.248 163 D C 0.797 177.104 176.300 0.012 0.000 1.173 163 D CA 0.633 54.641 54.000 0.014 0.000 0.878 163 D CB 0.205 41.010 40.800 0.009 0.000 0.919 163 D HN 0.412 nan 8.370 nan 0.000 0.513 164 K N -1.517 118.892 120.400 0.015 0.000 2.830 164 K HA 0.047 4.368 4.320 0.002 0.000 0.248 164 K C 1.651 178.257 176.600 0.010 0.000 2.020 164 K CA -0.070 56.223 56.287 0.010 0.000 1.136 164 K CB -0.157 32.347 32.500 0.008 0.000 2.323 164 K HN -0.284 nan 8.250 nan 0.000 0.385 165 T N 1.661 116.221 114.554 0.010 0.000 2.873 165 T HA -0.316 4.035 4.350 0.002 0.000 0.258 165 T C 1.137 175.844 174.700 0.011 0.000 1.024 165 T CA 1.986 64.091 62.100 0.010 0.000 1.165 165 T CB -0.622 68.252 68.868 0.010 0.000 0.827 165 T HN 0.461 nan 8.240 nan 0.000 0.495 166 S N -0.252 115.457 115.700 0.015 0.000 3.350 166 S HA -0.282 4.188 4.470 0.002 0.000 0.341 166 S C 1.208 175.815 174.600 0.012 0.000 1.176 166 S CA 1.660 59.868 58.200 0.014 0.000 0.972 166 S CB -1.285 61.919 63.200 0.007 0.000 0.953 166 S HN 0.934 nan 8.310 nan 0.000 0.565 167 S N -2.018 113.691 115.700 0.016 0.000 3.730 167 S HA 0.711 5.182 4.470 0.002 0.000 0.218 167 S C 0.216 174.828 174.600 0.020 0.000 1.053 167 S CA 0.444 58.652 58.200 0.012 0.000 0.878 167 S CB 1.067 64.271 63.200 0.008 0.000 1.064 167 S HN 0.797 nan 8.310 nan 0.000 0.583 168 S N -0.070 115.643 115.700 0.021 0.000 2.614 168 S HA 0.605 5.076 4.470 0.002 0.000 0.280 168 S C -1.917 172.691 174.600 0.013 0.000 1.111 168 S CA -0.768 57.447 58.200 0.024 0.000 0.847 168 S CB 1.280 64.492 63.200 0.020 0.000 1.079 168 S HN 0.508 nan 8.310 nan 0.000 0.452 169 I N 1.797 122.372 120.570 0.008 0.000 2.692 169 I HA 0.405 4.576 4.170 0.002 0.000 0.293 169 I C -2.960 173.145 176.117 -0.021 0.000 1.200 169 I CA -2.337 58.958 61.300 -0.007 0.000 1.036 169 I CB 3.105 41.097 38.000 -0.013 0.000 1.258 169 I HN 0.293 nan 8.210 nan 0.000 0.421 170 P HA 0.334 nan 4.420 nan 0.000 0.295 170 P C -2.434 174.835 177.300 -0.052 0.000 1.354 170 P CA -1.632 61.450 63.100 -0.031 0.000 0.814 170 P CB 0.616 32.307 31.700 -0.014 0.000 0.935 171 P HA 0.208 nan 4.420 nan 0.000 0.220 171 P C 0.926 178.162 177.300 -0.106 0.000 1.793 171 P CA -0.086 62.947 63.100 -0.112 0.000 0.917 171 P CB -0.304 31.305 31.700 -0.150 0.000 1.755 172 I N -0.500 120.032 120.570 -0.064 0.000 2.118 172 I HA -0.317 3.854 4.170 0.002 0.000 0.241 172 I C 2.176 178.278 176.117 -0.024 0.000 1.070 172 I CA 1.625 62.906 61.300 -0.031 0.000 1.327 172 I CB -0.804 37.200 38.000 0.005 0.000 1.034 172 I HN 0.052 nan 8.210 nan 0.000 0.405 173 I N 0.625 121.165 120.570 -0.050 0.000 2.074 173 I HA -0.375 3.796 4.170 0.002 0.000 0.238 173 I C 2.696 178.728 176.117 -0.141 0.000 1.037 173 I CA 1.700 62.947 61.300 -0.089 0.000 1.301 173 I CB -0.728 37.149 38.000 -0.206 0.000 1.016 173 I HN 0.253 nan 8.210 nan 0.000 0.400 174 L N 0.662 121.749 121.223 -0.227 0.000 1.971 174 L HA -0.239 4.102 4.340 0.002 0.000 0.215 174 L C 2.396 179.204 176.870 -0.104 0.000 1.072 174 L CA 1.804 56.513 54.840 -0.218 0.000 0.758 174 L CB -0.793 41.117 42.059 -0.248 0.000 0.889 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 L N -0.300 120.829 121.223 -0.157 0.000 1.997 175 L HA -0.340 4.001 4.340 0.002 0.000 0.216 175 L C 2.583 179.318 176.870 -0.224 0.000 1.074 175 L CA 2.248 56.927 54.840 -0.268 0.000 0.763 175 L CB -0.800 41.109 42.059 -0.250 0.000 0.890 175 L HN 0.501 nan 8.230 nan 0.000 0.434 176 Q N -1.683 118.143 119.800 0.044 0.000 2.061 176 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 176 Q C 2.181 178.301 176.000 0.200 0.000 0.984 176 Q CA 2.081 58.004 55.803 0.200 0.000 0.846 176 Q CB -0.309 28.567 28.738 0.231 0.000 0.902 176 Q HN 0.474 nan 8.270 nan 0.000 0.421 177 F N 0.183 120.094 119.950 -0.065 0.000 2.171 177 F HA -0.183 4.345 4.527 0.001 0.000 0.300 177 F C 2.071 177.832 175.800 -0.066 0.000 1.090 177 F CA 0.709 58.668 58.000 -0.069 0.000 1.293 177 F CB -0.605 38.359 39.000 -0.060 0.000 1.013 177 F HN 0.086 nan 8.300 nan 0.000 0.486 178 L N -0.696 120.609 121.223 0.137 0.000 2.046 178 L HA -0.229 4.112 4.340 0.002 0.000 0.208 178 L C 2.682 179.682 176.870 0.218 0.000 1.077 178 L CA 1.793 56.743 54.840 0.184 0.000 0.747 178 L CB -0.749 41.387 42.059 0.129 0.000 0.896 178 L HN 0.096 nan 8.230 nan 0.000 0.432 179 H N -1.137 118.046 119.070 0.188 0.000 2.290 179 H HA -0.152 4.405 4.556 0.002 0.000 0.298 179 H C 2.347 177.689 175.328 0.024 0.000 1.087 179 H CA 1.888 58.029 56.048 0.154 0.000 1.291 179 H CB -0.421 29.403 29.762 0.103 0.000 1.369 179 H HN 0.270 nan 8.280 nan 0.000 0.492 180 M N 0.217 119.860 119.600 0.071 0.000 2.103 180 M HA -0.187 4.294 4.480 0.002 0.000 0.255 180 M C 2.481 178.680 176.300 -0.169 0.000 1.074 180 M CA 1.667 56.908 55.300 -0.097 0.000 1.090 180 M CB -0.984 31.460 32.600 -0.261 0.000 1.325 180 M HN 0.292 nan 8.290 nan 0.000 0.403 181 A N -1.556 121.089 122.820 -0.292 0.000 2.016 181 A HA 0.035 4.356 4.320 0.002 0.000 0.217 181 A C 0.640 177.739 177.584 -0.809 0.000 1.162 181 A CA 0.589 52.246 52.037 -0.634 0.000 0.662 181 A CB -0.185 18.234 19.000 -0.969 0.000 0.812 181 A HN 0.440 nan 8.150 nan 0.000 0.450 182 F N -1.294 118.655 119.950 -0.002 0.000 2.660 182 F HA 0.330 4.857 4.527 0.001 0.000 0.352 182 F C -2.036 173.678 175.800 -0.145 0.000 1.257 182 F CA -1.885 56.015 58.000 -0.166 0.000 1.200 182 F CB 1.440 40.208 39.000 -0.386 0.000 1.473 182 F HN -0.002 nan 8.300 nan 0.000 0.561 183 P HA -0.314 nan 4.420 nan 0.000 0.218 183 P C 1.813 179.136 177.300 0.038 0.000 1.152 183 P CA 1.738 64.864 63.100 0.044 0.000 0.857 183 P CB 0.116 31.817 31.700 0.003 0.000 0.787 184 Q N -0.846 118.908 119.800 -0.077 0.000 2.197 184 Q HA -0.204 4.137 4.340 0.002 0.000 0.207 184 Q C 2.013 178.043 176.000 0.050 0.000 0.984 184 Q CA 1.846 57.589 55.803 -0.101 0.000 0.869 184 Q CB -1.708 26.876 28.738 -0.256 0.000 0.906 184 Q HN 0.369 nan 8.270 nan 0.000 0.426 185 F N 1.132 121.183 119.950 0.169 0.000 2.293 185 F HA 0.127 4.655 4.527 0.001 0.000 0.297 185 F C 2.443 178.429 175.800 0.310 0.000 1.089 185 F CA 0.252 58.374 58.000 0.205 0.000 1.377 185 F CB -0.051 39.124 39.000 0.291 0.000 1.051 185 F HN 0.157 nan 8.300 nan 0.000 0.511 186 A N 0.038 123.128 122.820 0.450 0.000 2.235 186 A HA -0.056 4.265 4.320 0.002 0.000 0.208 186 A C 0.713 178.417 177.584 0.201 0.000 1.172 186 A CA 0.017 52.147 52.037 0.156 0.000 0.786 186 A CB -0.808 18.187 19.000 -0.009 0.000 0.804 186 A HN 0.319 nan 8.150 nan 0.000 0.479 187 E N 0.790 121.098 120.200 0.180 0.000 2.502 187 E HA 0.093 4.444 4.350 0.002 0.000 0.261 187 E C -0.497 176.156 176.600 0.089 0.000 0.974 187 E CA 0.543 57.002 56.400 0.098 0.000 0.936 187 E CB 0.273 30.027 29.700 0.089 0.000 0.926 187 E HN 0.397 nan 8.360 nan 0.000 0.459 188 K N 2.160 122.554 120.400 -0.009 0.000 2.324 188 K HA 0.398 4.719 4.320 0.002 0.000 0.253 188 K C 0.155 176.733 176.600 -0.036 0.000 0.932 188 K CA -0.788 55.456 56.287 -0.073 0.000 0.799 188 K CB 2.012 34.389 32.500 -0.206 0.000 1.154 188 K HN 0.583 nan 8.250 nan 0.000 0.425 189 G N 0.912 109.702 108.800 -0.017 0.000 2.479 189 G HA2 -0.062 3.899 3.960 0.002 0.000 0.275 189 G HA3 -0.062 3.899 3.960 0.002 0.000 0.275 189 G C 0.073 174.962 174.900 -0.019 0.000 1.421 189 G CA -0.411 44.687 45.100 -0.003 0.000 1.059 189 G HN 0.815 nan 8.290 nan 0.000 0.535 190 E N -0.966 119.229 120.200 -0.009 0.000 2.320 190 E HA 0.104 4.455 4.350 0.002 0.000 0.189 190 E C 0.185 176.775 176.600 -0.017 0.000 1.100 190 E CA 0.150 56.542 56.400 -0.014 0.000 1.009 190 E CB 0.000 29.697 29.700 -0.005 0.000 1.145 190 E HN 0.526 nan 8.360 nan 0.000 0.454 191 Q N -0.506 119.280 119.800 -0.024 0.000 1.986 191 Q HA 0.185 4.526 4.340 0.002 0.000 0.225 191 Q C 0.685 176.657 176.000 -0.046 0.000 0.836 191 Q CA 0.020 55.808 55.803 -0.024 0.000 1.008 191 Q CB 1.457 30.191 28.738 -0.007 0.000 1.253 191 Q HN 0.447 nan 8.270 nan 0.000 0.415 192 G N 1.895 110.648 108.800 -0.079 0.000 2.412 192 G HA2 -0.427 3.534 3.960 0.002 0.000 0.252 192 G HA3 -0.427 3.534 3.960 0.002 0.000 0.252 192 G C 0.406 175.192 174.900 -0.190 0.000 1.038 192 G CA 0.753 45.767 45.100 -0.143 0.000 0.628 192 G HN 0.541 nan 8.290 nan 0.000 0.531 193 Q N 0.345 120.095 119.800 -0.084 0.000 2.618 193 Q HA 0.104 4.445 4.340 0.002 0.000 0.344 193 Q C -0.308 175.687 176.000 -0.007 0.000 1.073 193 Q CA 0.104 55.898 55.803 -0.015 0.000 1.105 193 Q CB 0.070 28.823 28.738 0.027 0.000 1.028 193 Q HN 0.456 nan 8.270 nan 0.000 0.397 194 Y N 2.599 122.935 120.300 0.061 0.000 2.397 194 Y HA 0.153 4.704 4.550 0.002 0.000 0.335 194 Y C 0.623 176.585 175.900 0.105 0.000 1.213 194 Y CA -0.132 58.017 58.100 0.082 0.000 1.391 194 Y CB 0.584 39.119 38.460 0.126 0.000 1.293 194 Y HN 0.575 nan 8.280 nan 0.000 0.557 195 L N 2.012 123.415 121.223 0.299 0.000 2.416 195 L HA 0.292 4.633 4.340 0.002 0.000 0.262 195 L C -0.016 176.976 176.870 0.203 0.000 1.093 195 L CA -1.103 53.857 54.840 0.200 0.000 0.801 195 L CB 0.648 42.789 42.059 0.138 0.000 1.191 195 L HN 0.506 nan 8.230 nan 0.000 0.459 196 Q N 1.142 121.037 119.800 0.158 0.000 2.340 196 Q HA 0.213 4.553 4.340 0.002 0.000 0.249 196 Q C -0.982 175.013 176.000 -0.007 0.000 0.957 196 Q CA 0.188 56.090 55.803 0.165 0.000 0.882 196 Q CB 1.025 29.887 28.738 0.208 0.000 1.235 196 Q HN 0.312 nan 8.270 nan 0.000 0.439 197 Q N 1.082 120.737 119.800 -0.243 0.000 2.572 197 Q HA 0.328 4.669 4.340 0.002 0.000 0.284 197 Q C -1.281 174.490 176.000 -0.380 0.000 1.091 197 Q CA -0.715 54.743 55.803 -0.576 0.000 0.840 197 Q CB 1.230 28.966 28.738 -1.669 0.000 1.433 197 Q HN 0.750 nan 8.270 nan 0.000 0.471 198 D N 0.278 120.484 120.400 -0.324 0.000 2.411 198 D HA 0.317 4.958 4.640 0.002 0.000 0.225 198 D C 0.533 176.729 176.300 -0.172 0.000 1.156 198 D CA -0.110 53.814 54.000 -0.128 0.000 0.874 198 D CB 1.083 41.863 40.800 -0.033 0.000 1.034 198 D HN 0.567 nan 8.370 nan 0.000 0.502 199 A N 4.680 127.248 122.820 -0.420 0.000 2.042 199 A HA -0.260 4.061 4.320 0.002 0.000 0.222 199 A C 1.974 179.610 177.584 0.087 0.000 1.167 199 A CA 1.355 53.231 52.037 -0.269 0.000 0.649 199 A CB -0.464 18.255 19.000 -0.469 0.000 0.809 199 A HN 0.752 nan 8.150 nan 0.000 0.457 200 N N -1.015 117.813 118.700 0.213 0.000 2.135 200 N HA -0.154 4.587 4.740 0.002 0.000 0.186 200 N C 1.734 177.323 175.510 0.132 0.000 1.027 200 N CA 1.090 54.193 53.050 0.087 0.000 0.849 200 N CB -0.163 38.265 38.487 -0.098 0.000 1.002 200 N HN 0.404 nan 8.380 nan 0.000 0.425 201 E N 1.093 121.362 120.200 0.115 0.000 2.065 201 E HA -0.227 4.124 4.350 0.002 0.000 0.201 201 E C 2.165 178.839 176.600 0.123 0.000 1.016 201 E CA 0.874 57.338 56.400 0.107 0.000 0.818 201 E CB -0.872 28.909 29.700 0.134 0.000 0.749 201 E HN 0.422 nan 8.360 nan 0.000 0.453 202 C N 1.014 120.352 119.300 0.064 0.000 2.413 202 C HA -0.146 4.315 4.460 0.002 0.000 0.276 202 C C 2.459 177.444 174.990 -0.008 0.000 1.236 202 C CA 1.047 60.048 59.018 -0.027 0.000 1.735 202 C CB -1.594 26.064 27.740 -0.136 0.000 2.031 202 C HN 0.655 nan 8.230 nan 0.000 0.474 203 W N 1.712 122.949 121.300 -0.105 0.000 2.292 203 W HA -0.196 4.465 4.660 0.001 0.000 0.330 203 W C 2.161 178.608 176.519 -0.121 0.000 1.264 203 W CA 2.549 59.822 57.345 -0.120 0.000 1.235 203 W CB -1.211 28.170 29.460 -0.132 0.000 1.164 203 W HN 0.411 nan 8.180 nan 0.000 0.461 204 I N 0.799 121.559 120.570 0.317 0.000 2.091 204 I HA -0.403 3.768 4.170 0.002 0.000 0.239 204 I C 2.672 178.797 176.117 0.014 0.000 1.061 204 I CA 1.732 63.138 61.300 0.176 0.000 1.317 204 I CB -1.429 36.623 38.000 0.087 0.000 1.031 204 I HN 0.038 nan 8.210 nan 0.000 0.401 205 Q N 0.453 120.202 119.800 -0.085 0.000 2.197 205 Q HA -0.229 4.112 4.340 0.002 0.000 0.211 205 Q C 2.209 178.145 176.000 -0.106 0.000 0.993 205 Q CA 1.930 57.580 55.803 -0.256 0.000 0.883 205 Q CB -0.397 27.918 28.738 -0.704 0.000 0.916 205 Q HN 0.642 nan 8.270 nan 0.000 0.418 206 M N -1.234 118.307 119.600 -0.100 0.000 2.193 206 M HA -0.073 4.408 4.480 0.002 0.000 0.265 206 M C 2.076 178.300 176.300 -0.126 0.000 1.071 206 M CA 0.824 56.070 55.300 -0.091 0.000 1.140 206 M CB -0.220 32.255 32.600 -0.208 0.000 1.369 206 M HN 0.157 nan 8.290 nan 0.000 0.423 207 M N -0.024 119.477 119.600 -0.164 0.000 2.080 207 M HA -0.205 4.276 4.480 0.002 0.000 0.260 207 M C 2.191 178.451 176.300 -0.067 0.000 1.068 207 M CA 1.787 56.994 55.300 -0.156 0.000 1.109 207 M CB -1.308 31.241 32.600 -0.084 0.000 1.342 207 M HN 0.261 nan 8.290 nan 0.000 0.405 208 R N 0.160 120.652 120.500 -0.012 0.000 2.113 208 R HA -0.162 4.179 4.340 0.002 0.000 0.244 208 R C 1.995 178.312 176.300 0.028 0.000 1.142 208 R CA 2.044 58.158 56.100 0.023 0.000 0.953 208 R CB -0.322 30.005 30.300 0.044 0.000 0.860 208 R HN 0.216 nan 8.270 nan 0.000 0.438 209 V N 1.304 121.243 119.914 0.043 0.000 2.214 209 V HA -0.308 3.813 4.120 0.002 0.000 0.244 209 V C 2.451 178.522 176.094 -0.038 0.000 1.045 209 V CA 2.257 64.577 62.300 0.033 0.000 0.993 209 V CB -0.750 31.109 31.823 0.060 0.000 0.633 209 V HN 0.360 nan 8.190 nan 0.000 0.449 210 L N -0.077 121.095 121.223 -0.085 0.000 2.085 210 L HA -0.365 3.976 4.340 0.002 0.000 0.218 210 L C 2.745 179.574 176.870 -0.068 0.000 1.080 210 L CA 2.346 57.113 54.840 -0.121 0.000 0.776 210 L CB -0.812 41.164 42.059 -0.138 0.000 0.891 210 L HN 0.532 nan 8.230 nan 0.000 0.437 211 Q N 0.870 120.651 119.800 -0.032 0.000 2.096 211 Q HA -0.285 4.056 4.340 0.002 0.000 0.208 211 Q C 1.594 177.606 176.000 0.020 0.000 0.993 211 Q CA 2.291 58.104 55.803 0.017 0.000 0.862 211 Q CB -0.119 28.638 28.738 0.032 0.000 0.915 211 Q HN 0.717 nan 8.270 nan 0.000 0.416 212 Q N -1.456 118.349 119.800 0.008 0.000 2.244 212 Q HA 0.145 4.486 4.340 0.002 0.000 0.239 212 Q C 0.128 176.125 176.000 -0.006 0.000 0.890 212 Q CA -0.160 55.651 55.803 0.013 0.000 0.964 212 Q CB 0.837 29.589 28.738 0.023 0.000 1.076 212 Q HN 0.082 nan 8.270 nan 0.000 0.447 213 K N -0.095 120.281 120.400 -0.041 0.000 2.826 213 K HA 0.245 4.566 4.320 0.002 0.000 0.187 213 K C -0.024 176.517 176.600 -0.098 0.000 1.662 213 K CA 0.071 56.308 56.287 -0.084 0.000 1.307 213 K CB 0.598 32.962 32.500 -0.227 0.000 1.792 213 K HN 0.206 nan 8.250 nan 0.000 0.618 214 L N 3.833 124.988 121.223 -0.114 0.000 2.363 214 L HA 0.185 4.526 4.340 0.002 0.000 0.286 214 L C 0.627 177.514 176.870 0.030 0.000 1.106 214 L CA -0.128 54.677 54.840 -0.057 0.000 0.859 214 L CB 0.348 42.371 42.059 -0.059 0.000 1.223 214 L HN 0.165 nan 8.230 nan 0.000 0.446 215 E N 2.673 122.913 120.200 0.067 0.000 2.415 215 E HA 0.287 4.638 4.350 0.002 0.000 0.262 215 E C 0.078 176.726 176.600 0.080 0.000 1.038 215 E CA -0.374 56.071 56.400 0.075 0.000 0.921 215 E CB 1.030 30.778 29.700 0.080 0.000 0.950 215 E HN 0.649 nan 8.360 nan 0.000 0.438 216 A N 4.161 127.034 122.820 0.088 0.000 2.310 216 A HA 0.287 4.608 4.320 0.002 0.000 0.260 216 A C 0.254 177.897 177.584 0.098 0.000 1.112 216 A CA -0.274 51.829 52.037 0.110 0.000 0.804 216 A CB 0.216 19.283 19.000 0.111 0.000 1.081 216 A HN 0.671 nan 8.150 nan 0.000 0.499 217 I N -0.535 120.107 120.570 0.121 0.000 2.970 217 I HA 0.373 4.544 4.170 0.002 0.000 0.310 217 I C 0.412 176.574 176.117 0.075 0.000 1.010 217 I CA -0.056 61.303 61.300 0.099 0.000 1.228 217 I CB 0.886 38.965 38.000 0.132 0.000 1.433 217 I HN 0.711 nan 8.210 nan 0.000 0.573 218 E N 1.124 121.359 120.200 0.058 0.000 2.416 218 E HA 0.360 4.711 4.350 0.002 0.000 0.273 218 E C -1.535 175.087 176.600 0.036 0.000 0.935 218 E CA -0.768 55.658 56.400 0.044 0.000 0.784 218 E CB 2.507 32.229 29.700 0.038 0.000 1.301 218 E HN 0.412 nan 8.360 nan 0.000 0.454 219 D N 0.950 121.368 120.400 0.029 0.000 2.696 219 D HA 0.257 4.897 4.640 0.002 0.000 0.251 219 D C -1.537 174.776 176.300 0.021 0.000 1.188 219 D CA -0.344 53.671 54.000 0.025 0.000 0.876 219 D CB 1.931 42.744 40.800 0.022 0.000 1.334 219 D HN 0.329 nan 8.370 nan 0.000 0.540 240 S N 0.932 116.684 115.700 0.086 0.000 2.540 240 S HA 0.243 4.714 4.470 0.002 0.000 0.275 240 S C 0.145 174.834 174.600 0.149 0.000 1.123 240 S CA -0.681 57.580 58.200 0.102 0.000 0.907 240 S CB 2.489 65.745 63.200 0.094 0.000 1.081 240 S HN 0.159 nan 8.310 nan 0.000 0.476 241 L N 3.526 124.842 121.223 0.154 0.000 2.012 241 L HA -0.060 4.281 4.340 0.002 0.000 0.210 241 L C 1.774 178.845 176.870 0.336 0.000 1.073 241 L CA 1.921 56.891 54.840 0.216 0.000 0.748 241 L CB -0.613 41.525 42.059 0.132 0.000 0.891 241 L HN 0.777 nan 8.230 nan 0.000 0.431 242 I N -0.009 120.751 120.570 0.316 0.000 2.118 242 I HA -0.348 3.823 4.170 0.002 0.000 0.241 242 I C 2.266 178.699 176.117 0.527 0.000 1.070 242 I CA 1.768 63.374 61.300 0.511 0.000 1.327 242 I CB -1.615 36.517 38.000 0.220 0.000 1.034 242 I HN 0.383 nan 8.210 nan 0.000 0.405 243 D N 0.436 121.018 120.400 0.303 0.000 2.239 243 D HA -0.224 4.417 4.640 0.002 0.000 0.202 243 D C 2.221 178.648 176.300 0.210 0.000 0.993 243 D CA 1.180 55.315 54.000 0.225 0.000 0.874 243 D CB -0.006 40.882 40.800 0.147 0.000 0.922 243 D HN 0.578 nan 8.370 nan 0.000 0.464 244 Q N -1.016 118.943 119.800 0.265 0.000 2.096 244 Q HA -0.049 4.292 4.340 0.002 0.000 0.197 244 Q C 1.375 177.408 176.000 0.054 0.000 0.964 244 Q CA 0.792 56.703 55.803 0.181 0.000 0.838 244 Q CB 0.096 29.014 28.738 0.301 0.000 0.906 244 Q HN 0.296 nan 8.270 nan 0.000 0.444 245 F N -1.993 117.932 119.950 -0.042 0.000 2.695 245 F HA 0.187 4.715 4.527 0.002 0.000 0.303 245 F C 0.719 176.214 175.800 -0.509 0.000 1.091 245 F CA 0.031 57.866 58.000 -0.274 0.000 1.300 245 F CB 0.580 39.380 39.000 -0.334 0.000 1.071 245 F HN -0.031 nan 8.300 nan 0.000 0.578 246 F N -1.106 119.033 119.950 0.314 0.000 2.834 246 F HA 0.373 4.901 4.527 0.002 0.000 0.332 246 F C 1.692 177.570 175.800 0.131 0.000 1.056 246 F CA -0.612 57.525 58.000 0.228 0.000 1.178 246 F CB -0.500 38.636 39.000 0.227 0.000 1.037 246 F HN -0.205 nan 8.300 nan 0.000 0.580 247 G N 1.825 110.775 108.800 0.250 0.000 2.380 247 G HA2 0.404 4.365 3.960 0.002 0.000 0.242 247 G HA3 0.404 4.365 3.960 0.002 0.000 0.242 247 G C -0.759 174.167 174.900 0.044 0.000 1.298 247 G CA 0.095 45.280 45.100 0.142 0.000 0.878 247 G HN -0.042 nan 8.290 nan 0.000 0.542 248 V N 2.484 122.406 119.914 0.013 0.000 2.789 248 V HA 0.469 4.590 4.120 0.002 0.000 0.311 248 V C -0.295 175.661 176.094 -0.230 0.000 1.073 248 V CA -0.790 61.419 62.300 -0.152 0.000 0.921 248 V CB 2.126 33.853 31.823 -0.161 0.000 1.009 248 V HN 0.887 nan 8.190 nan 0.000 0.426 249 E N 2.813 122.761 120.200 -0.421 0.000 2.256 249 E HA 0.711 5.062 4.350 0.002 0.000 0.267 249 E C -1.829 174.423 176.600 -0.579 0.000 0.892 249 E CA -0.504 55.714 56.400 -0.303 0.000 0.775 249 E CB 2.708 32.325 29.700 -0.138 0.000 1.207 249 E HN 0.477 nan 8.360 nan 0.000 0.420 250 F N 0.582 120.523 119.950 -0.015 0.000 2.563 250 F HA 0.365 4.893 4.527 0.002 0.000 0.316 250 F C 0.104 175.892 175.800 -0.021 0.000 1.076 250 F CA -0.848 57.139 58.000 -0.022 0.000 0.921 250 F CB 1.884 40.870 39.000 -0.023 0.000 1.209 250 F HN 0.258 nan 8.300 nan 0.000 0.462 251 E N 0.858 121.145 120.200 0.145 0.000 2.158 251 E HA 0.526 4.876 4.350 0.002 0.000 0.271 251 E C -1.058 175.594 176.600 0.087 0.000 0.911 251 E CA -0.737 55.710 56.400 0.079 0.000 0.767 251 E CB 1.995 31.714 29.700 0.031 0.000 1.120 251 E HN 0.626 nan 8.360 nan 0.000 0.405 252 T N -0.390 114.201 114.554 0.061 0.000 2.879 252 T HA 0.411 4.762 4.350 0.002 0.000 0.290 252 T C -0.188 174.526 174.700 0.024 0.000 0.993 252 T CA -1.025 61.099 62.100 0.040 0.000 0.975 252 T CB 1.314 70.198 68.868 0.026 0.000 0.981 252 T HN 0.345 nan 8.240 nan 0.000 0.439 253 T N 1.401 115.968 114.554 0.023 0.000 2.795 253 T HA 0.627 4.978 4.350 0.002 0.000 0.282 253 T C -0.153 174.567 174.700 0.033 0.000 0.980 253 T CA -0.904 61.211 62.100 0.025 0.000 1.012 253 T CB 1.152 70.035 68.868 0.024 0.000 0.936 253 T HN 0.803 nan 8.240 nan 0.000 0.457 254 M N 3.620 123.249 119.600 0.047 0.000 2.060 254 M HA 0.398 4.879 4.480 0.002 0.000 0.342 254 M C -0.445 175.959 176.300 0.174 0.000 1.031 254 M CA -0.632 54.720 55.300 0.087 0.000 0.981 254 M CB 0.530 33.155 32.600 0.043 0.000 1.376 254 M HN 0.632 nan 8.290 nan 0.000 0.397 255 K N 2.934 123.416 120.400 0.136 0.000 2.234 255 K HA 0.254 4.575 4.320 0.002 0.000 0.282 255 K C -0.843 175.776 176.600 0.031 0.000 1.039 255 K CA -0.381 55.963 56.287 0.095 0.000 0.928 255 K CB 1.028 33.544 32.500 0.026 0.000 1.039 255 K HN 0.770 nan 8.250 nan 0.000 0.470 256 C N 4.872 124.091 119.300 -0.135 0.000 2.624 256 C HA 0.064 4.525 4.460 0.002 0.000 0.397 256 C C 1.694 176.442 174.990 -0.404 0.000 1.331 256 C CA -0.237 58.353 59.018 -0.712 0.000 1.716 256 C CB -0.926 26.344 27.740 -0.783 0.000 2.452 256 C HN 0.989 nan 8.230 nan 0.000 0.586 257 T N 3.739 118.069 114.554 -0.373 0.000 2.469 257 T HA -0.211 4.140 4.350 0.002 0.000 0.254 257 T C 0.492 175.089 174.700 -0.172 0.000 1.214 257 T CA 1.437 63.419 62.100 -0.197 0.000 1.202 257 T CB -0.460 68.318 68.868 -0.151 0.000 0.864 257 T HN 0.840 nan 8.240 nan 0.000 0.408 258 E N 2.140 122.228 120.200 -0.186 0.000 2.734 258 E HA 0.026 4.377 4.350 0.002 0.000 0.235 258 E C 1.156 177.686 176.600 -0.118 0.000 1.107 258 E CA -0.118 56.204 56.400 -0.130 0.000 0.951 258 E CB -0.003 29.625 29.700 -0.120 0.000 0.955 258 E HN 0.277 nan 8.360 nan 0.000 0.515 259 S N 2.791 118.442 115.700 -0.082 0.000 2.652 259 S HA -0.350 4.121 4.470 0.002 0.000 0.326 259 S C 1.049 175.615 174.600 -0.058 0.000 1.305 259 S CA 1.931 60.094 58.200 -0.061 0.000 1.109 259 S CB -0.480 62.695 63.200 -0.041 0.000 1.096 259 S HN 0.794 nan 8.310 nan 0.000 0.449 260 E N 2.860 123.024 120.200 -0.060 0.000 3.298 260 E HA -0.157 4.194 4.350 0.002 0.000 0.224 260 E C -0.084 176.492 176.600 -0.040 0.000 1.033 260 E CA 0.396 56.769 56.400 -0.045 0.000 0.929 260 E CB -0.655 29.017 29.700 -0.046 0.000 0.920 260 E HN 0.496 nan 8.360 nan 0.000 0.564 261 E N 4.309 124.495 120.200 -0.023 0.000 2.161 261 E HA -0.017 4.334 4.350 0.002 0.000 0.263 261 E C -0.480 176.123 176.600 0.005 0.000 1.185 261 E CA 0.119 56.512 56.400 -0.011 0.000 0.938 261 E CB 0.255 29.950 29.700 -0.007 0.000 1.023 261 E HN 0.545 nan 8.360 nan 0.000 0.433 262 E N 3.239 123.449 120.200 0.018 0.000 2.249 262 E HA 0.135 4.486 4.350 0.002 0.000 0.263 262 E C -0.604 176.025 176.600 0.048 0.000 0.950 262 E CA -0.949 55.477 56.400 0.044 0.000 0.827 262 E CB 1.049 30.801 29.700 0.086 0.000 1.220 262 E HN 0.546 nan 8.360 nan 0.000 0.411 263 E N 0.149 120.377 120.200 0.047 0.000 2.415 263 E HA 0.094 4.445 4.350 0.002 0.000 0.263 263 E C -0.540 176.095 176.600 0.059 0.000 0.995 263 E CA -0.328 56.096 56.400 0.040 0.000 0.915 263 E CB 0.451 30.169 29.700 0.030 0.000 0.951 263 E HN 0.035 nan 8.360 nan 0.000 0.449 264 V N 4.527 124.471 119.914 0.050 0.000 2.405 264 V HA 0.065 4.186 4.120 0.002 0.000 0.264 264 V C 0.369 176.491 176.094 0.045 0.000 1.048 264 V CA -0.571 61.767 62.300 0.063 0.000 0.966 264 V CB 0.245 32.096 31.823 0.046 0.000 1.015 264 V HN 0.792 nan 8.190 nan 0.000 0.477 265 T N 4.552 119.133 114.554 0.044 0.000 2.930 265 T HA 0.285 4.636 4.350 0.002 0.000 0.306 265 T C 0.026 174.734 174.700 0.013 0.000 1.045 265 T CA -0.667 61.443 62.100 0.016 0.000 1.134 265 T CB 0.888 69.749 68.868 -0.012 0.000 0.961 265 T HN 0.504 nan 8.240 nan 0.000 0.545 266 K N 0.846 121.251 120.400 0.008 0.000 2.132 266 K HA 0.785 5.106 4.320 0.002 0.000 0.241 266 K C 0.300 176.903 176.600 0.006 0.000 1.000 266 K CA -0.730 55.563 56.287 0.010 0.000 0.911 266 K CB 1.910 34.416 32.500 0.010 0.000 1.093 266 K HN 0.950 nan 8.250 nan 0.000 0.460 267 G N 0.533 109.341 108.800 0.013 0.000 2.579 267 G HA2 0.394 4.355 3.960 0.002 0.000 0.292 267 G HA3 0.394 4.355 3.960 0.002 0.000 0.292 267 G C -1.643 173.276 174.900 0.031 0.000 1.484 267 G CA -0.710 44.398 45.100 0.014 0.000 0.813 267 G HN 0.290 nan 8.290 nan 0.000 0.515 268 K N 0.576 120.998 120.400 0.036 0.000 2.443 268 K HA 0.545 4.866 4.320 0.002 0.000 0.252 268 K C -0.965 175.681 176.600 0.077 0.000 0.933 268 K CA -0.648 55.675 56.287 0.060 0.000 0.792 268 K CB 2.933 35.458 32.500 0.041 0.000 1.185 268 K HN 0.594 nan 8.250 nan 0.000 0.425 269 E N 1.477 121.762 120.200 0.142 0.000 2.369 269 E HA 0.399 4.750 4.350 0.002 0.000 0.270 269 E C -0.948 175.814 176.600 0.269 0.000 0.909 269 E CA -1.093 55.408 56.400 0.168 0.000 0.775 269 E CB 1.997 31.771 29.700 0.122 0.000 1.270 269 E HN 0.394 nan 8.360 nan 0.000 0.445 270 N N 1.288 120.113 118.700 0.208 0.000 2.312 270 N HA 0.459 5.200 4.740 0.002 0.000 0.296 270 N C -1.066 174.573 175.510 0.216 0.000 1.193 270 N CA -0.618 52.555 53.050 0.204 0.000 0.773 270 N CB 2.273 40.828 38.487 0.114 0.000 1.435 270 N HN 0.406 nan 8.380 nan 0.000 0.484 271 Q N 0.154 120.090 119.800 0.226 0.000 2.647 271 Q HA 0.348 4.689 4.340 0.002 0.000 0.283 271 Q C -0.252 175.851 176.000 0.171 0.000 0.943 271 Q CA -0.503 55.412 55.803 0.188 0.000 0.813 271 Q CB 1.907 30.782 28.738 0.227 0.000 1.477 271 Q HN 0.378 nan 8.270 nan 0.000 0.393 272 L N -0.295 121.013 121.223 0.141 0.000 2.731 272 L HA 0.340 4.681 4.340 0.002 0.000 0.240 272 L C 0.232 177.186 176.870 0.139 0.000 1.120 272 L CA 0.312 55.254 54.840 0.169 0.000 0.913 272 L CB 0.646 42.800 42.059 0.158 0.000 1.213 272 L HN 0.523 nan 8.230 nan 0.000 0.515 273 Q N 1.036 120.883 119.800 0.079 0.000 2.423 273 Q HA 0.547 4.888 4.340 0.002 0.000 0.278 273 Q C -1.891 174.127 176.000 0.030 0.000 1.097 273 Q CA -0.713 55.088 55.803 -0.004 0.000 0.809 273 Q CB 3.253 31.939 28.738 -0.086 0.000 1.391 273 Q HN -0.002 nan 8.270 nan 0.000 0.428 274 L N 2.048 123.269 121.223 -0.003 0.000 2.362 274 L HA 0.589 4.930 4.340 0.002 0.000 0.275 274 L C -1.006 175.848 176.870 -0.026 0.000 0.998 274 L CA -0.058 54.802 54.840 0.033 0.000 0.820 274 L CB 2.040 44.134 42.059 0.059 0.000 1.270 274 L HN 0.748 nan 8.230 nan 0.000 0.415 275 S N 2.992 118.679 115.700 -0.022 0.000 2.718 275 S HA 0.716 5.187 4.470 0.002 0.000 0.300 275 S C -0.469 174.135 174.600 0.006 0.000 1.117 275 S CA -0.687 57.502 58.200 -0.018 0.000 1.002 275 S CB 1.534 64.734 63.200 0.000 0.000 1.092 275 S HN 0.972 nan 8.310 nan 0.000 0.542 276 C N 2.537 121.856 119.300 0.031 0.000 2.383 276 C HA 0.683 5.144 4.460 0.002 0.000 0.330 276 C C -0.455 174.603 174.990 0.112 0.000 1.168 276 C CA -1.041 58.012 59.018 0.058 0.000 1.374 276 C CB -1.070 26.691 27.740 0.035 0.000 2.014 276 C HN 0.814 nan 8.230 nan 0.000 0.439 277 F N 5.806 125.745 119.950 -0.018 0.000 2.518 277 F HA 0.613 5.141 4.527 0.002 0.000 0.359 277 F C -0.001 175.792 175.800 -0.012 0.000 1.118 277 F CA -0.355 57.637 58.000 -0.014 0.000 1.287 277 F CB 0.501 39.493 39.000 -0.013 0.000 1.132 277 F HN 0.572 nan 8.300 nan 0.000 0.587 278 I N 6.358 126.519 120.570 -0.682 0.000 2.476 278 I HA 0.278 4.449 4.170 0.002 0.000 0.281 278 I C -0.851 174.839 176.117 -0.711 0.000 1.040 278 I CA -0.520 60.477 61.300 -0.504 0.000 1.094 278 I CB 1.220 39.040 38.000 -0.300 0.000 1.219 278 I HN 0.519 nan 8.210 nan 0.000 0.450 279 N N 6.346 124.740 118.700 -0.509 0.000 2.839 279 N HA 0.131 4.872 4.740 0.002 0.000 0.258 279 N C -0.092 175.339 175.510 -0.133 0.000 1.150 279 N CA -0.180 52.653 53.050 -0.363 0.000 0.957 279 N CB 1.744 39.954 38.487 -0.461 0.000 1.560 279 N HN 0.760 nan 8.380 nan 0.000 0.588 280 Q N 0.893 120.636 119.800 -0.095 0.000 2.091 280 Q HA -0.356 3.985 4.340 0.002 0.000 0.304 280 Q C 0.452 176.446 176.000 -0.011 0.000 2.420 280 Q CA 2.757 58.539 55.803 -0.035 0.000 0.668 280 Q CB -0.955 27.779 28.738 -0.008 0.000 1.119 280 Q HN 0.718 nan 8.270 nan 0.000 0.696 281 E N 0.813 121.021 120.200 0.013 0.000 2.448 281 E HA -0.056 4.295 4.350 0.002 0.000 0.203 281 E C -0.070 176.548 176.600 0.031 0.000 1.046 281 E CA 0.781 57.198 56.400 0.028 0.000 0.871 281 E CB -0.053 29.678 29.700 0.052 0.000 0.790 281 E HN 0.117 nan 8.360 nan 0.000 0.545 282 V N 1.779 121.706 119.914 0.023 0.000 2.383 282 V HA 0.082 4.203 4.120 0.002 0.000 0.275 282 V C 0.898 177.028 176.094 0.061 0.000 1.036 282 V CA -0.144 62.184 62.300 0.047 0.000 0.889 282 V CB 1.519 33.360 31.823 0.029 0.000 0.985 282 V HN 0.031 nan 8.190 nan 0.000 0.459 283 K N 2.937 123.401 120.400 0.106 0.000 2.380 283 K HA 0.274 4.595 4.320 0.002 0.000 0.200 283 K C 0.053 176.910 176.600 0.429 0.000 1.201 283 K CA 0.583 56.980 56.287 0.182 0.000 0.916 283 K CB 0.614 33.166 32.500 0.087 0.000 1.187 283 K HN 0.589 nan 8.250 nan 0.000 0.498 284 Y N 0.962 121.311 120.300 0.082 0.000 2.420 284 Y HA 0.030 4.581 4.550 0.001 0.000 0.334 284 Y C 1.429 177.429 175.900 0.166 0.000 1.094 284 Y CA -1.012 57.161 58.100 0.121 0.000 1.126 284 Y CB 1.574 40.112 38.460 0.131 0.000 1.217 284 Y HN -0.206 nan 8.280 nan 0.000 0.462 285 L N 2.176 123.591 121.223 0.320 0.000 2.010 285 L HA -0.296 4.045 4.340 0.002 0.000 0.219 285 L C 1.797 178.823 176.870 0.260 0.000 1.077 285 L CA 1.896 56.897 54.840 0.269 0.000 0.773 285 L CB -1.143 41.090 42.059 0.289 0.000 0.892 285 L HN 0.741 nan 8.230 nan 0.000 0.436 286 F N 0.501 120.553 119.950 0.170 0.000 2.015 286 F HA -0.338 4.190 4.527 0.001 0.000 0.297 286 F C 2.580 178.453 175.800 0.121 0.000 1.141 286 F CA 2.699 60.781 58.000 0.136 0.000 1.192 286 F CB -1.097 37.996 39.000 0.154 0.000 0.957 286 F HN 0.163 nan 8.300 nan 0.000 0.491 287 T N -0.320 114.437 114.554 0.339 0.000 2.668 287 T HA -0.321 4.030 4.350 0.002 0.000 0.265 287 T C 2.032 176.802 174.700 0.117 0.000 1.041 287 T CA 1.732 63.950 62.100 0.197 0.000 1.160 287 T CB -1.375 67.590 68.868 0.162 0.000 0.857 287 T HN 0.523 nan 8.240 nan 0.000 0.455 288 G N 0.876 109.749 108.800 0.122 0.000 2.421 288 G HA2 -0.102 3.858 3.960 0.002 0.000 0.216 288 G HA3 -0.102 3.858 3.960 0.002 0.000 0.216 288 G C 1.527 176.459 174.900 0.053 0.000 1.171 288 G CA 0.593 45.757 45.100 0.106 0.000 0.775 288 G HN 0.463 nan 8.290 nan 0.000 0.543 289 L N -0.026 121.175 121.223 -0.037 0.000 1.994 289 L HA -0.086 4.255 4.340 0.002 0.000 0.208 289 L C 2.835 179.623 176.870 -0.137 0.000 1.071 289 L CA 1.596 56.367 54.840 -0.115 0.000 0.745 289 L CB -0.495 41.414 42.059 -0.249 0.000 0.892 289 L HN 0.182 nan 8.230 nan 0.000 0.431 290 K N 0.025 120.300 120.400 -0.208 0.000 2.001 290 K HA -0.263 4.057 4.320 0.002 0.000 0.223 290 K C 2.092 178.658 176.600 -0.057 0.000 1.055 290 K CA 1.671 57.874 56.287 -0.139 0.000 0.965 290 K CB -0.380 32.078 32.500 -0.070 0.000 0.730 290 K HN 0.089 nan 8.250 nan 0.000 0.449 291 L N 1.044 122.263 121.223 -0.007 0.000 2.151 291 L HA -0.252 4.089 4.340 0.002 0.000 0.219 291 L C 2.051 178.884 176.870 -0.062 0.000 1.083 291 L CA 1.768 56.606 54.840 -0.003 0.000 0.782 291 L CB -0.777 41.339 42.059 0.096 0.000 0.891 291 L HN 0.229 nan 8.230 nan 0.000 0.439 292 R N -0.300 120.172 120.500 -0.047 0.000 2.325 292 R HA 0.085 4.426 4.340 0.002 0.000 0.214 292 R C 0.612 176.841 176.300 -0.119 0.000 0.961 292 R CA 0.373 56.424 56.100 -0.083 0.000 1.086 292 R CB -0.475 29.804 30.300 -0.036 0.000 1.037 292 R HN 0.376 nan 8.270 nan 0.000 0.493 293 L N 0.506 121.667 121.223 -0.102 0.000 3.255 293 L HA 0.366 4.707 4.340 0.002 0.000 0.293 293 L C -0.388 176.433 176.870 -0.082 0.000 1.302 293 L CA -0.110 54.666 54.840 -0.106 0.000 0.977 293 L CB 0.631 42.650 42.059 -0.066 0.000 1.390 293 L HN -0.063 nan 8.230 nan 0.000 0.588 294 Q N 0.917 120.661 119.800 -0.093 0.000 3.557 294 Q HA 0.277 4.618 4.340 0.002 0.000 0.264 294 Q C -0.671 175.274 176.000 -0.092 0.000 0.850 294 Q CA -0.029 55.729 55.803 -0.075 0.000 0.833 294 Q CB 1.430 30.131 28.738 -0.062 0.000 1.505 294 Q HN 0.376 nan 8.270 nan 0.000 0.402 295 E N 0.907 121.053 120.200 -0.090 0.000 2.366 295 E HA 0.124 4.475 4.350 0.002 0.000 0.266 295 E C -0.253 176.315 176.600 -0.052 0.000 1.051 295 E CA -0.088 56.260 56.400 -0.087 0.000 0.884 295 E CB 1.142 30.790 29.700 -0.086 0.000 1.006 295 E HN 0.175 nan 8.360 nan 0.000 0.417 296 E N 3.237 123.408 120.200 -0.048 0.000 2.373 296 E HA 0.156 4.507 4.350 0.002 0.000 0.233 296 E C -0.617 175.987 176.600 0.006 0.000 1.035 296 E CA -0.264 56.125 56.400 -0.018 0.000 0.930 296 E CB 0.154 29.837 29.700 -0.029 0.000 1.278 296 E HN 0.405 nan 8.360 nan 0.000 0.452 297 I N 1.995 122.583 120.570 0.030 0.000 2.634 297 I HA 0.035 4.206 4.170 0.002 0.000 0.284 297 I C 0.263 176.438 176.117 0.095 0.000 1.124 297 I CA 0.423 61.747 61.300 0.039 0.000 1.417 297 I CB 1.232 39.241 38.000 0.016 0.000 1.396 297 I HN 0.298 nan 8.210 nan 0.000 0.571 298 T N 5.532 120.124 114.554 0.063 0.000 3.327 298 T HA 0.230 4.581 4.350 0.002 0.000 0.373 298 T C -0.217 174.517 174.700 0.057 0.000 1.589 298 T CA -0.838 61.317 62.100 0.092 0.000 1.497 298 T CB 0.029 68.930 68.868 0.055 0.000 1.032 298 T HN 0.584 nan 8.240 nan 0.000 0.640 299 K N 0.927 121.347 120.400 0.034 0.000 2.168 299 K HA 0.587 4.908 4.320 0.002 0.000 0.239 299 K C -0.189 176.419 176.600 0.014 0.000 0.999 299 K CA -1.043 55.214 56.287 -0.051 0.000 0.900 299 K CB 1.652 34.035 32.500 -0.195 0.000 1.111 299 K HN 0.207 nan 8.250 nan 0.000 0.452 300 Q N 0.951 120.748 119.800 -0.004 0.000 2.327 300 Q HA 0.072 4.413 4.340 0.002 0.000 0.254 300 Q C -0.817 175.220 176.000 0.062 0.000 0.952 300 Q CA -0.308 55.521 55.803 0.045 0.000 0.884 300 Q CB 1.213 29.963 28.738 0.019 0.000 1.224 300 Q HN 0.640 nan 8.270 nan 0.000 0.422 301 S N 3.341 119.125 115.700 0.140 0.000 2.499 301 S HA 0.332 4.802 4.470 0.002 0.000 0.279 301 S C -2.001 172.652 174.600 0.088 0.000 1.219 301 S CA -1.682 56.623 58.200 0.175 0.000 1.062 301 S CB 0.900 64.227 63.200 0.212 0.000 0.978 301 S HN 0.566 nan 8.310 nan 0.000 0.489 302 P HA 0.070 nan 4.420 nan 0.000 0.234 302 P C 0.673 177.997 177.300 0.041 0.000 1.167 302 P CA 0.765 63.891 63.100 0.042 0.000 0.763 302 P CB 0.214 31.936 31.700 0.036 0.000 0.835 303 T N -1.609 112.977 114.554 0.053 0.000 3.085 303 T HA 0.127 4.478 4.350 0.002 0.000 0.241 303 T C 1.227 175.945 174.700 0.029 0.000 0.988 303 T CA 0.286 62.407 62.100 0.036 0.000 1.117 303 T CB -0.333 68.556 68.868 0.035 0.000 0.978 303 T HN -0.084 nan 8.240 nan 0.000 0.454 304 L N 1.549 122.794 121.223 0.036 0.000 2.395 304 L HA 0.226 4.567 4.340 0.002 0.000 0.218 304 L C 0.694 177.580 176.870 0.026 0.000 1.130 304 L CA 0.785 55.641 54.840 0.026 0.000 0.826 304 L CB -0.600 41.474 42.059 0.025 0.000 0.941 304 L HN 0.176 nan 8.230 nan 0.000 0.451 305 Q N 0.503 120.322 119.800 0.032 0.000 2.475 305 Q HA -0.224 4.116 4.340 0.002 0.000 0.280 305 Q C -0.439 175.576 176.000 0.025 0.000 1.234 305 Q CA 0.962 56.781 55.803 0.025 0.000 0.873 305 Q CB -1.727 27.021 28.738 0.017 0.000 1.256 305 Q HN 0.786 nan 8.270 nan 0.000 0.475 306 R N -2.066 118.454 120.500 0.035 0.000 2.907 306 R HA 0.375 4.716 4.340 0.002 0.000 0.246 306 R C -0.860 175.470 176.300 0.051 0.000 1.082 306 R CA -0.688 55.431 56.100 0.033 0.000 1.003 306 R CB 0.019 30.333 30.300 0.023 0.000 1.261 306 R HN -0.099 nan 8.270 nan 0.000 0.474 307 N N 0.987 119.716 118.700 0.049 0.000 2.217 307 N HA 0.236 4.977 4.740 0.002 0.000 0.268 307 N C -0.601 174.957 175.510 0.080 0.000 1.290 307 N CA 1.325 54.418 53.050 0.070 0.000 0.831 307 N CB 0.744 39.260 38.487 0.048 0.000 1.057 307 N HN 0.747 nan 8.380 nan 0.000 0.481 308 A N 2.513 125.417 122.820 0.140 0.000 2.527 308 A HA 0.567 4.888 4.320 0.002 0.000 0.293 308 A C -0.443 177.213 177.584 0.119 0.000 1.117 308 A CA -0.724 51.359 52.037 0.077 0.000 0.723 308 A CB 1.313 20.316 19.000 0.005 0.000 1.313 308 A HN 0.582 nan 8.150 nan 0.000 0.411 309 L N 1.494 122.712 121.223 -0.009 0.000 2.331 309 L HA 0.418 4.759 4.340 0.002 0.000 0.278 309 L C -1.051 175.754 176.870 -0.108 0.000 1.106 309 L CA -0.083 54.766 54.840 0.015 0.000 0.824 309 L CB 0.479 42.526 42.059 -0.021 0.000 1.142 309 L HN 0.795 nan 8.230 nan 0.000 0.443 310 Y N 3.902 124.192 120.300 -0.017 0.000 2.654 310 Y HA 0.604 5.155 4.550 0.001 0.000 0.327 310 Y C 0.019 175.904 175.900 -0.024 0.000 1.122 310 Y CA -0.696 57.393 58.100 -0.018 0.000 1.227 310 Y CB 1.642 40.092 38.460 -0.018 0.000 1.370 310 Y HN 0.265 nan 8.280 nan 0.000 0.528 311 I N 1.243 121.897 120.570 0.140 0.000 2.548 311 I HA 0.249 4.420 4.170 0.002 0.000 0.287 311 I C -1.026 175.124 176.117 0.056 0.000 1.103 311 I CA -0.821 60.513 61.300 0.057 0.000 1.049 311 I CB 1.987 39.994 38.000 0.012 0.000 1.232 311 I HN 0.383 nan 8.210 nan 0.000 0.429 312 K N 5.881 126.295 120.400 0.022 0.000 2.357 312 K HA 0.367 4.688 4.320 0.002 0.000 0.251 312 K C -0.156 176.433 176.600 -0.018 0.000 1.069 312 K CA -0.317 55.972 56.287 0.004 0.000 0.994 312 K CB 0.763 33.254 32.500 -0.016 0.000 1.411 312 K HN 0.686 nan 8.250 nan 0.000 0.450 313 S N 1.528 117.225 115.700 -0.005 0.000 2.565 313 S HA 0.313 4.784 4.470 0.002 0.000 0.276 313 S C -0.303 174.295 174.600 -0.003 0.000 1.326 313 S CA -0.655 57.539 58.200 -0.010 0.000 1.045 313 S CB 1.368 64.568 63.200 0.001 0.000 0.918 313 S HN 0.383 nan 8.310 nan 0.000 0.505 314 S N 2.261 117.959 115.700 -0.003 0.000 2.532 314 S HA 0.561 5.032 4.470 0.002 0.000 0.299 314 S C -0.669 173.994 174.600 0.106 0.000 1.105 314 S CA -1.062 57.165 58.200 0.046 0.000 1.018 314 S CB 1.410 64.590 63.200 -0.033 0.000 1.021 314 S HN 0.750 nan 8.310 nan 0.000 0.483 315 K N 1.349 121.829 120.400 0.134 0.000 2.350 315 K HA 0.581 4.902 4.320 0.002 0.000 0.241 315 K C -0.914 175.740 176.600 0.090 0.000 0.994 315 K CA -0.814 55.523 56.287 0.083 0.000 0.839 315 K CB 1.629 34.137 32.500 0.013 0.000 1.244 315 K HN 0.536 nan 8.250 nan 0.000 0.443 316 I N 1.968 122.513 120.570 -0.040 0.000 2.287 316 I HA 0.004 4.175 4.170 0.002 0.000 0.290 316 I C 1.457 177.454 176.117 -0.200 0.000 1.069 316 I CA -0.033 61.134 61.300 -0.221 0.000 1.237 316 I CB 1.320 39.146 38.000 -0.290 0.000 1.418 316 I HN 0.710 nan 8.210 nan 0.000 0.481 317 S N 5.824 121.410 115.700 -0.190 0.000 2.359 317 S HA -0.097 4.374 4.470 0.002 0.000 0.224 317 S C 1.099 175.605 174.600 -0.157 0.000 1.035 317 S CA 1.331 59.451 58.200 -0.134 0.000 1.018 317 S CB 0.192 63.335 63.200 -0.095 0.000 0.876 317 S HN 0.625 nan 8.310 nan 0.000 0.448 318 R N 0.299 120.669 120.500 -0.217 0.000 2.604 318 R HA 0.485 4.826 4.340 0.002 0.000 0.281 318 R C -1.847 174.328 176.300 -0.207 0.000 1.020 318 R CA -0.559 55.431 56.100 -0.183 0.000 0.899 318 R CB 1.231 31.446 30.300 -0.142 0.000 1.205 318 R HN 0.350 nan 8.270 nan 0.000 0.450 319 L N 5.338 126.464 121.223 -0.161 0.000 2.331 319 L HA 0.628 4.969 4.340 0.002 0.000 0.275 319 L C -2.040 174.777 176.870 -0.088 0.000 1.022 319 L CA -1.878 52.901 54.840 -0.103 0.000 0.812 319 L CB 2.475 44.494 42.059 -0.066 0.000 1.257 319 L HN 0.437 nan 8.230 nan 0.000 0.435 320 P HA 0.244 nan 4.420 nan 0.000 0.287 320 P C -0.221 177.065 177.300 -0.023 0.000 1.279 320 P CA -0.540 62.530 63.100 -0.049 0.000 0.867 320 P CB 2.026 33.730 31.700 0.007 0.000 1.127 321 A N 1.932 124.619 122.820 -0.221 0.000 1.883 321 A HA -0.140 4.181 4.320 0.002 0.000 0.217 321 A C 0.448 177.826 177.584 -0.343 0.000 1.186 321 A CA 1.528 53.313 52.037 -0.420 0.000 0.624 321 A CB -1.488 17.194 19.000 -0.529 0.000 0.822 321 A HN 0.624 nan 8.150 nan 0.000 0.444 322 Y N -1.242 119.067 120.300 0.015 0.000 2.356 322 Y HA 0.537 5.088 4.550 0.002 0.000 0.334 322 Y C -0.373 175.530 175.900 0.005 0.000 0.958 322 Y CA -0.950 57.165 58.100 0.026 0.000 1.196 322 Y CB 1.215 39.653 38.460 -0.037 0.000 1.137 322 Y HN 0.195 nan 8.280 nan 0.000 0.485 323 L N 4.311 125.489 121.223 -0.076 0.000 2.264 323 L HA 0.513 4.854 4.340 0.002 0.000 0.289 323 L C -0.176 176.693 176.870 -0.002 0.000 1.044 323 L CA 0.020 54.755 54.840 -0.174 0.000 0.807 323 L CB 0.928 42.569 42.059 -0.697 0.000 1.192 323 L HN 0.550 nan 8.230 nan 0.000 0.425 324 T N 6.391 120.969 114.554 0.041 0.000 2.744 324 T HA 0.575 4.926 4.350 0.002 0.000 0.291 324 T C 0.023 174.638 174.700 -0.142 0.000 0.957 324 T CA -0.166 61.887 62.100 -0.078 0.000 1.002 324 T CB 0.507 69.286 68.868 -0.149 0.000 0.919 324 T HN 0.393 nan 8.240 nan 0.000 0.468 325 I N 2.794 123.261 120.570 -0.172 0.000 2.433 325 I HA 0.349 4.520 4.170 0.002 0.000 0.292 325 I C 0.089 176.071 176.117 -0.225 0.000 1.001 325 I CA -0.837 60.380 61.300 -0.139 0.000 1.119 325 I CB 2.128 40.111 38.000 -0.029 0.000 1.289 325 I HN 0.476 nan 8.210 nan 0.000 0.438 326 Q N 6.960 126.645 119.800 -0.191 0.000 2.372 326 Q HA 0.346 4.687 4.340 0.002 0.000 0.259 326 Q C -1.031 174.923 176.000 -0.076 0.000 0.993 326 Q CA -0.934 54.740 55.803 -0.216 0.000 0.854 326 Q CB 1.192 29.801 28.738 -0.215 0.000 1.231 326 Q HN 0.509 nan 8.270 nan 0.000 0.462 327 M N 4.155 123.734 119.600 -0.035 0.000 2.429 327 M HA 0.094 4.575 4.480 0.002 0.000 0.334 327 M C -0.483 175.877 176.300 0.100 0.000 1.560 327 M CA -0.087 55.234 55.300 0.034 0.000 1.291 327 M CB 0.237 32.860 32.600 0.038 0.000 1.754 327 M HN 0.307 nan 8.290 nan 0.000 0.456 328 V N 6.731 126.677 119.914 0.053 0.000 2.359 328 V HA 0.026 4.147 4.120 0.002 0.000 0.248 328 V C 1.334 177.362 176.094 -0.110 0.000 1.091 328 V CA 0.431 62.769 62.300 0.064 0.000 1.103 328 V CB -1.077 30.805 31.823 0.098 0.000 1.176 328 V HN 0.722 nan 8.190 nan 0.000 0.488 329 R N 2.423 122.785 120.500 -0.230 0.000 2.508 329 R HA 0.311 4.652 4.340 0.002 0.000 0.300 329 R C -0.618 175.315 176.300 -0.612 0.000 0.970 329 R CA -0.049 55.753 56.100 -0.497 0.000 1.102 329 R CB 0.561 30.507 30.300 -0.589 0.000 1.246 329 R HN 0.481 nan 8.270 nan 0.000 0.539 330 F N 1.953 121.845 119.950 -0.097 0.000 2.458 330 F HA 0.426 4.953 4.527 0.001 0.000 0.336 330 F C -0.115 175.805 175.800 0.199 0.000 1.114 330 F CA -1.477 56.526 58.000 0.006 0.000 0.987 330 F CB 1.139 40.119 39.000 -0.033 0.000 1.130 330 F HN -0.119 nan 8.300 nan 0.000 0.458 331 F N 2.316 122.393 119.950 0.213 0.000 2.573 331 F HA 0.508 5.036 4.527 0.002 0.000 0.316 331 F C -1.594 174.307 175.800 0.168 0.000 1.148 331 F CA -1.571 56.529 58.000 0.167 0.000 0.940 331 F CB 1.028 40.089 39.000 0.100 0.000 1.214 331 F HN 0.433 nan 8.300 nan 0.000 0.448 332 Y N 5.102 125.478 120.300 0.126 0.000 2.359 332 Y HA 0.388 4.939 4.550 0.002 0.000 0.330 332 Y C -0.670 175.133 175.900 -0.162 0.000 1.143 332 Y CA -0.614 57.474 58.100 -0.019 0.000 1.318 332 Y CB 1.038 39.506 38.460 0.014 0.000 1.234 332 Y HN 0.695 nan 8.280 nan 0.000 0.522 333 K N 4.454 124.252 120.400 -1.003 0.000 2.545 333 K HA 0.329 4.650 4.320 0.002 0.000 0.252 333 K C -0.565 175.446 176.600 -0.982 0.000 0.948 333 K CA -0.692 55.074 56.287 -0.868 0.000 0.827 333 K CB 2.000 34.096 32.500 -0.672 0.000 1.128 333 K HN 0.744 nan 8.250 nan 0.000 0.429 334 E N 2.411 122.148 120.200 -0.772 0.000 2.389 334 E HA -0.011 4.340 4.350 0.002 0.000 0.199 334 E C 0.559 177.035 176.600 -0.207 0.000 0.978 334 E CA 0.257 56.409 56.400 -0.413 0.000 0.912 334 E CB 0.370 30.004 29.700 -0.110 0.000 0.907 334 E HN 0.641 nan 8.360 nan 0.000 0.494 335 K N 0.583 120.863 120.400 -0.200 0.000 2.127 335 K HA -0.190 4.131 4.320 0.002 0.000 0.208 335 K C 1.218 177.752 176.600 -0.111 0.000 1.047 335 K CA 1.454 57.667 56.287 -0.124 0.000 0.927 335 K CB -0.015 32.414 32.500 -0.120 0.000 0.716 335 K HN 0.177 nan 8.250 nan 0.000 0.450 336 E N -0.102 120.009 120.200 -0.148 0.000 4.168 336 E HA 0.149 4.500 4.350 0.002 0.000 0.270 336 E C 1.254 177.787 176.600 -0.112 0.000 0.941 336 E CA -0.468 55.866 56.400 -0.111 0.000 1.248 336 E CB 0.255 29.890 29.700 -0.108 0.000 2.362 336 E HN -0.060 nan 8.360 nan 0.000 0.486 337 S N 0.225 115.858 115.700 -0.111 0.000 2.191 337 S HA -0.087 4.384 4.470 0.002 0.000 0.225 337 S C 1.494 176.038 174.600 -0.094 0.000 1.389 337 S CA 1.015 59.167 58.200 -0.081 0.000 2.444 337 S CB -0.216 62.946 63.200 -0.063 0.000 0.434 337 S HN 0.283 nan 8.310 nan 0.000 0.350 338 V N -0.335 119.528 119.914 -0.084 0.000 3.474 338 V HA 0.312 4.433 4.120 0.002 0.000 0.195 338 V C -0.173 175.923 176.094 0.003 0.000 1.431 338 V CA -0.047 62.242 62.300 -0.018 0.000 1.268 338 V CB 0.120 31.996 31.823 0.089 0.000 1.195 338 V HN 0.369 nan 8.190 nan 0.000 0.542 339 N N -0.772 117.948 118.700 0.033 0.000 2.571 339 N HA 0.860 5.601 4.740 0.002 0.000 0.273 339 N C -0.806 174.757 175.510 0.088 0.000 1.340 339 N CA 0.649 53.754 53.050 0.092 0.000 0.789 339 N CB 2.761 41.340 38.487 0.153 0.000 1.514 339 N HN 0.481 nan 8.380 nan 0.000 0.499 340 A N 0.139 123.080 122.820 0.201 0.000 2.410 340 A HA 0.600 4.920 4.320 0.002 0.000 0.300 340 A C -1.726 176.141 177.584 0.471 0.000 1.077 340 A CA -0.569 51.652 52.037 0.307 0.000 0.610 340 A CB 1.158 20.340 19.000 0.304 0.000 1.371 340 A HN 0.542 nan 8.150 nan 0.000 0.510 341 K N -0.076 120.539 120.400 0.358 0.000 2.532 341 K HA 0.665 4.986 4.320 0.002 0.000 0.265 341 K C -1.883 174.637 176.600 -0.134 0.000 0.948 341 K CA -0.557 55.785 56.287 0.091 0.000 0.842 341 K CB 2.331 34.876 32.500 0.074 0.000 1.392 341 K HN 0.668 nan 8.250 nan 0.000 0.436 342 V N 4.480 124.160 119.914 -0.390 0.000 2.427 342 V HA 0.288 4.409 4.120 0.002 0.000 0.286 342 V C -0.013 175.926 176.094 -0.258 0.000 1.034 342 V CA -0.628 61.443 62.300 -0.382 0.000 0.893 342 V CB 1.190 32.692 31.823 -0.535 0.000 0.982 342 V HN 0.638 nan 8.190 nan 0.000 0.452 343 L N 3.052 124.179 121.223 -0.161 0.000 3.122 343 L HA 0.427 4.768 4.340 0.002 0.000 0.274 343 L C 0.633 177.459 176.870 -0.074 0.000 1.222 343 L CA -0.279 54.497 54.840 -0.106 0.000 1.028 343 L CB -0.507 41.517 42.059 -0.059 0.000 1.386 343 L HN 0.249 nan 8.230 nan 0.000 0.578 344 K N 2.573 122.920 120.400 -0.088 0.000 2.419 344 K HA -0.000 4.321 4.320 0.002 0.000 0.282 344 K C 0.090 176.670 176.600 -0.033 0.000 1.056 344 K CA 0.245 56.499 56.287 -0.054 0.000 1.035 344 K CB 0.332 32.795 32.500 -0.062 0.000 0.921 344 K HN 0.198 nan 8.250 nan 0.000 0.472 345 D N 2.848 123.241 120.400 -0.012 0.000 2.531 345 D HA -0.072 4.569 4.640 0.002 0.000 0.239 345 D C -0.885 175.427 176.300 0.019 0.000 1.144 345 D CA 0.259 54.259 54.000 0.001 0.000 0.869 345 D CB 0.571 41.368 40.800 -0.006 0.000 1.160 345 D HN -0.016 nan 8.370 nan 0.000 0.484 346 V N 5.940 125.878 119.914 0.041 0.000 2.376 346 V HA 0.148 4.269 4.120 0.002 0.000 0.287 346 V C 0.494 176.637 176.094 0.082 0.000 1.015 346 V CA -0.984 61.368 62.300 0.086 0.000 0.834 346 V CB 1.647 33.528 31.823 0.096 0.000 1.001 346 V HN 0.436 nan 8.190 nan 0.000 0.428 347 K N 4.829 125.235 120.400 0.009 0.000 2.326 347 K HA 0.412 4.733 4.320 0.002 0.000 0.275 347 K C -0.651 175.897 176.600 -0.088 0.000 1.018 347 K CA 0.131 56.299 56.287 -0.199 0.000 0.962 347 K CB 0.843 33.120 32.500 -0.372 0.000 0.953 347 K HN 0.618 nan 8.250 nan 0.000 0.475 348 F N 0.817 120.721 119.950 -0.076 0.000 2.574 348 F HA 0.464 4.992 4.527 0.002 0.000 0.313 348 F C -2.638 173.193 175.800 0.052 0.000 1.130 348 F CA -2.911 55.103 58.000 0.022 0.000 0.936 348 F CB 0.828 39.890 39.000 0.104 0.000 1.219 348 F HN 0.317 nan 8.300 nan 0.000 0.445 349 P HA 0.179 nan 4.420 nan 0.000 0.274 349 P C -0.203 177.385 177.300 0.481 0.000 1.260 349 P CA -0.325 62.932 63.100 0.263 0.000 0.793 349 P CB 1.675 33.495 31.700 0.200 0.000 1.048 350 L N -1.297 120.139 121.223 0.356 0.000 2.575 350 L HA 0.301 4.642 4.340 0.002 0.000 0.228 350 L C 1.246 178.362 176.870 0.411 0.000 1.075 350 L CA 0.764 55.847 54.840 0.404 0.000 0.867 350 L CB -0.579 41.658 42.059 0.297 0.000 1.097 350 L HN 0.333 nan 8.230 nan 0.000 0.485 351 M N 0.930 120.712 119.600 0.303 0.000 2.006 351 M HA 0.503 4.984 4.480 0.002 0.000 0.314 351 M C -1.266 175.160 176.300 0.211 0.000 0.926 351 M CA -0.946 54.488 55.300 0.224 0.000 0.906 351 M CB 0.963 33.620 32.600 0.096 0.000 1.422 351 M HN -0.062 nan 8.290 nan 0.000 0.397 352 L N 3.554 124.902 121.223 0.208 0.000 2.379 352 L HA 0.692 5.033 4.340 0.002 0.000 0.269 352 L C -0.961 176.047 176.870 0.230 0.000 1.084 352 L CA 0.415 55.302 54.840 0.079 0.000 0.802 352 L CB 1.238 43.055 42.059 -0.403 0.000 1.175 352 L HN 0.746 nan 8.230 nan 0.000 0.448 353 D N 3.662 124.198 120.400 0.227 0.000 2.440 353 D HA 0.247 4.888 4.640 0.002 0.000 0.252 353 D C -0.006 176.431 176.300 0.229 0.000 1.180 353 D CA -0.289 53.850 54.000 0.232 0.000 0.894 353 D CB 0.915 41.865 40.800 0.250 0.000 1.111 353 D HN 0.405 nan 8.370 nan 0.000 0.544 354 M N 3.193 122.889 119.600 0.160 0.000 2.505 354 M HA 0.040 4.521 4.480 0.002 0.000 0.230 354 M C 0.960 177.336 176.300 0.126 0.000 1.153 354 M CA -0.096 55.315 55.300 0.184 0.000 0.997 354 M CB -0.981 31.725 32.600 0.177 0.000 1.606 354 M HN 0.535 nan 8.290 nan 0.000 0.481 355 Y N 2.329 122.617 120.300 -0.020 0.000 2.049 355 Y HA -0.199 4.352 4.550 0.001 0.000 0.277 355 Y C 1.754 177.681 175.900 0.045 0.000 1.143 355 Y CA 1.675 59.746 58.100 -0.049 0.000 1.115 355 Y CB 0.254 38.651 38.460 -0.106 0.000 0.975 355 Y HN 0.146 nan 8.280 nan 0.000 0.487 356 E N 0.732 121.036 120.200 0.172 0.000 2.453 356 E HA -0.079 4.272 4.350 0.002 0.000 0.207 356 E C 0.475 177.164 176.600 0.148 0.000 1.212 356 E CA 0.812 57.301 56.400 0.148 0.000 0.959 356 E CB -0.466 29.395 29.700 0.269 0.000 0.957 356 E HN 0.587 nan 8.360 nan 0.000 0.540 357 L N -1.446 119.797 121.223 0.034 0.000 3.386 357 L HA 0.167 4.508 4.340 0.002 0.000 0.307 357 L C 0.190 177.022 176.870 -0.064 0.000 1.235 357 L CA -0.158 54.677 54.840 -0.008 0.000 1.056 357 L CB 0.728 42.770 42.059 -0.029 0.000 1.453 357 L HN 0.032 nan 8.230 nan 0.000 0.615 358 C N -0.057 119.154 119.300 -0.148 0.000 2.354 358 C HA 0.584 5.045 4.460 0.002 0.000 0.381 358 C C 1.193 176.089 174.990 -0.156 0.000 1.240 358 C CA -0.606 58.314 59.018 -0.164 0.000 2.089 358 C CB 1.430 29.042 27.740 -0.214 0.000 2.234 358 C HN 0.434 nan 8.230 nan 0.000 0.544 359 T N -0.656 113.824 114.554 -0.124 0.000 2.913 359 T HA 0.211 4.562 4.350 0.002 0.000 0.297 359 T C -2.084 172.549 174.700 -0.112 0.000 1.029 359 T CA -0.828 61.217 62.100 -0.092 0.000 1.104 359 T CB 0.620 69.450 68.868 -0.064 0.000 0.964 359 T HN 0.438 nan 8.240 nan 0.000 0.532 360 P HA -0.137 nan 4.420 nan 0.000 0.216 360 P C 1.640 178.911 177.300 -0.048 0.000 1.153 360 P CA 0.944 64.001 63.100 -0.071 0.000 0.858 360 P CB 0.054 31.731 31.700 -0.037 0.000 0.789 361 E N -0.647 119.530 120.200 -0.039 0.000 2.187 361 E HA -0.205 4.146 4.350 0.002 0.000 0.199 361 E C 1.997 178.579 176.600 -0.031 0.000 1.004 361 E CA 0.994 57.378 56.400 -0.027 0.000 0.813 361 E CB -0.987 28.697 29.700 -0.026 0.000 0.736 361 E HN 0.343 nan 8.360 nan 0.000 0.468 362 L N 0.240 121.430 121.223 -0.056 0.000 2.116 362 L HA -0.138 4.203 4.340 0.002 0.000 0.200 362 L C 2.503 179.353 176.870 -0.034 0.000 1.084 362 L CA 0.766 55.570 54.840 -0.061 0.000 0.766 362 L CB -0.184 41.815 42.059 -0.100 0.000 0.930 362 L HN 0.024 nan 8.230 nan 0.000 0.453 363 Q N 0.063 119.821 119.800 -0.069 0.000 2.103 363 Q HA -0.351 3.990 4.340 0.002 0.000 0.213 363 Q C 1.901 177.988 176.000 0.144 0.000 1.008 363 Q CA 2.605 58.427 55.803 0.030 0.000 0.879 363 Q CB -0.400 28.241 28.738 -0.163 0.000 0.946 363 Q HN 0.578 nan 8.270 nan 0.000 0.413 364 E N 0.734 120.979 120.200 0.076 0.000 2.033 364 E HA -0.225 4.125 4.350 0.002 0.000 0.199 364 E C 1.979 178.628 176.600 0.081 0.000 1.011 364 E CA 1.316 57.761 56.400 0.075 0.000 0.815 364 E CB -0.136 29.589 29.700 0.041 0.000 0.755 364 E HN 0.296 nan 8.360 nan 0.000 0.451 365 K N 0.095 120.532 120.400 0.061 0.000 2.211 365 K HA -0.106 4.215 4.320 0.002 0.000 0.204 365 K C 1.870 178.540 176.600 0.116 0.000 1.047 365 K CA 0.907 57.240 56.287 0.076 0.000 0.935 365 K CB -0.093 32.426 32.500 0.032 0.000 0.728 365 K HN 0.149 nan 8.250 nan 0.000 0.452 366 M N 0.752 120.407 119.600 0.093 0.000 2.505 366 M HA 0.000 4.481 4.480 0.002 0.000 0.230 366 M C 0.662 177.043 176.300 0.134 0.000 1.153 366 M CA 0.144 55.498 55.300 0.090 0.000 0.997 366 M CB 0.582 33.205 32.600 0.037 0.000 1.606 366 M HN -0.135 nan 8.290 nan 0.000 0.481 367 V N -1.230 118.769 119.914 0.140 0.000 2.795 367 V HA -0.096 4.025 4.120 0.002 0.000 0.243 367 V C 2.175 178.325 176.094 0.092 0.000 1.069 367 V CA 1.373 63.719 62.300 0.077 0.000 1.089 367 V CB -0.343 31.506 31.823 0.043 0.000 0.756 367 V HN 0.626 nan 8.190 nan 0.000 0.471 368 S N 1.563 117.335 115.700 0.120 0.000 2.404 368 S HA -0.278 4.193 4.470 0.002 0.000 0.230 368 S C 1.778 176.418 174.600 0.066 0.000 1.046 368 S CA 1.977 60.196 58.200 0.031 0.000 1.135 368 S CB -1.015 62.171 63.200 -0.024 0.000 1.056 368 S HN 0.396 nan 8.310 nan 0.000 0.426 369 F N 1.993 122.017 119.950 0.124 0.000 1.980 369 F HA 0.077 4.604 4.527 0.001 0.000 0.297 369 F C 2.722 178.735 175.800 0.354 0.000 1.225 369 F CA 1.201 59.399 58.000 0.331 0.000 1.176 369 F CB -1.281 37.831 39.000 0.186 0.000 0.961 369 F HN 0.125 nan 8.300 nan 0.000 0.501 370 R N 0.409 121.192 120.500 0.471 0.000 2.593 370 R HA -0.360 3.981 4.340 0.002 0.000 0.185 370 R C 2.251 178.698 176.300 0.245 0.000 0.915 370 R CA 2.982 59.253 56.100 0.285 0.000 0.597 370 R CB -1.252 29.074 30.300 0.043 0.000 0.781 370 R HN 0.321 nan 8.270 nan 0.000 0.352 371 S N 0.453 116.195 115.700 0.069 0.000 2.393 371 S HA -0.178 4.293 4.470 0.002 0.000 0.234 371 S C 1.439 175.994 174.600 -0.075 0.000 1.064 371 S CA 1.808 60.003 58.200 -0.008 0.000 1.088 371 S CB -0.291 62.866 63.200 -0.073 0.000 0.939 371 S HN 0.338 nan 8.310 nan 0.000 0.448 372 K N 0.452 120.722 120.400 -0.217 0.000 2.687 372 K HA 0.041 4.362 4.320 0.002 0.000 0.197 372 K C -0.438 175.624 176.600 -0.896 0.000 1.018 372 K CA 0.522 56.486 56.287 -0.538 0.000 1.035 372 K CB -0.433 31.641 32.500 -0.710 0.000 0.834 372 K HN 0.444 nan 8.250 nan 0.000 0.496 373 F N -0.933 119.038 119.950 0.035 0.000 2.790 373 F HA 0.200 4.728 4.527 0.001 0.000 0.347 373 F C 1.363 177.176 175.800 0.021 0.000 1.252 373 F CA -0.595 57.426 58.000 0.035 0.000 1.109 373 F CB 0.368 39.406 39.000 0.063 0.000 1.205 373 F HN -0.138 nan 8.300 nan 0.000 0.510 374 K N 0.156 120.618 120.400 0.104 0.000 2.262 374 K HA 0.064 4.385 4.320 0.002 0.000 0.200 374 K C 1.043 177.656 176.600 0.023 0.000 1.058 374 K CA 0.563 56.882 56.287 0.053 0.000 0.974 374 K CB 0.194 32.720 32.500 0.042 0.000 0.910 374 K HN -0.039 nan 8.250 nan 0.000 0.484 375 D N 1.689 122.094 120.400 0.008 0.000 2.368 375 D HA -0.047 4.594 4.640 0.002 0.000 0.250 375 D C 0.092 176.401 176.300 0.015 0.000 1.142 375 D CA 0.474 54.474 54.000 -0.001 0.000 0.925 375 D CB 0.097 40.886 40.800 -0.020 0.000 0.896 375 D HN 0.288 nan 8.370 nan 0.000 0.525 376 L N 0.918 122.164 121.223 0.039 0.000 2.821 376 L HA 0.084 4.425 4.340 0.002 0.000 0.239 376 L C 1.211 178.099 176.870 0.029 0.000 1.391 376 L CA 0.222 55.093 54.840 0.051 0.000 1.231 376 L CB -0.080 42.034 42.059 0.093 0.000 1.598 376 L HN -0.063 nan 8.230 nan 0.000 0.428 377 E N -1.521 118.688 120.200 0.016 0.000 2.940 377 E HA 0.094 4.445 4.350 0.002 0.000 0.203 377 E C 0.000 176.605 176.600 0.008 0.000 0.995 377 E CA -0.444 55.961 56.400 0.009 0.000 1.396 377 E CB 0.648 30.349 29.700 0.002 0.000 1.310 377 E HN 0.406 nan 8.360 nan 0.000 0.613 402 P HA -0.150 nan 4.420 nan 0.000 0.109 402 P C -0.773 176.631 177.300 0.173 0.000 0.656 402 P CA 0.825 63.950 63.100 0.043 0.000 1.148 402 P CB -0.734 30.964 31.700 -0.003 0.000 1.562 403 F N 1.702 121.646 119.950 -0.009 0.000 2.963 403 F HA 0.323 4.851 4.527 0.002 0.000 0.321 403 F C 0.439 176.266 175.800 0.044 0.000 1.234 403 F CA -0.376 57.639 58.000 0.025 0.000 1.296 403 F CB 0.417 39.423 39.000 0.009 0.000 0.981 403 F HN -0.059 nan 8.300 nan 0.000 0.507 404 S N 0.994 116.701 115.700 0.011 0.000 2.524 404 S HA 0.230 4.701 4.470 0.002 0.000 0.227 404 S C 0.636 175.258 174.600 0.036 0.000 1.304 404 S CA -0.526 57.679 58.200 0.008 0.000 1.185 404 S CB -0.169 63.073 63.200 0.070 0.000 1.104 404 S HN 0.297 nan 8.310 nan 0.000 0.475 405 F N 3.435 123.256 119.950 -0.215 0.000 2.001 405 F HA 0.158 4.685 4.527 0.001 0.000 0.301 405 F C 1.523 177.172 175.800 -0.251 0.000 1.293 405 F CA 1.893 59.761 58.000 -0.221 0.000 1.196 405 F CB -0.489 38.375 39.000 -0.227 0.000 0.944 405 F HN 0.552 nan 8.300 nan 0.000 0.525 406 A N -0.565 122.209 122.820 -0.075 0.000 2.263 406 A HA 0.412 4.732 4.320 0.002 0.000 0.318 406 A C -0.662 176.751 177.584 -0.286 0.000 1.111 406 A CA -0.628 51.238 52.037 -0.286 0.000 0.901 406 A CB -0.152 18.691 19.000 -0.262 0.000 1.280 406 A HN 0.352 nan 8.150 nan 0.000 0.503 407 D N 0.353 120.536 120.400 -0.361 0.000 2.378 407 D HA 0.180 4.821 4.640 0.002 0.000 0.238 407 D C -0.054 176.172 176.300 -0.124 0.000 1.180 407 D CA 0.278 54.096 54.000 -0.303 0.000 0.895 407 D CB 0.472 41.115 40.800 -0.260 0.000 1.192 407 D HN 0.414 nan 8.370 nan 0.000 0.438 408 D N 0.961 121.350 120.400 -0.019 0.000 2.336 408 D HA 0.054 4.695 4.640 0.002 0.000 0.228 408 D C 1.318 177.614 176.300 -0.007 0.000 1.120 408 D CA 0.149 54.152 54.000 0.006 0.000 0.839 408 D CB 0.283 41.118 40.800 0.059 0.000 0.932 408 D HN 0.367 nan 8.370 nan 0.000 0.509 409 I N -0.331 120.220 120.570 -0.031 0.000 3.427 409 I HA 0.151 4.322 4.170 0.002 0.000 0.288 409 I C 1.762 177.856 176.117 -0.039 0.000 1.249 409 I CA 0.524 61.808 61.300 -0.027 0.000 1.421 409 I CB 0.493 38.476 38.000 -0.028 0.000 1.086 409 I HN 0.065 nan 8.210 nan 0.000 0.448 410 G N -0.714 108.047 108.800 -0.066 0.000 3.988 410 G HA2 0.052 4.013 3.960 0.002 0.000 0.195 410 G HA3 0.052 4.013 3.960 0.002 0.000 0.195 410 G C 0.324 175.155 174.900 -0.115 0.000 1.060 410 G CA 0.408 45.466 45.100 -0.069 0.000 0.847 410 G HN 0.069 nan 8.290 nan 0.000 0.515 411 S N 0.507 116.107 115.700 -0.167 0.000 4.059 411 S HA -0.152 4.319 4.470 0.002 0.000 0.332 411 S C 0.776 175.099 174.600 -0.462 0.000 1.053 411 S CA 0.531 58.553 58.200 -0.297 0.000 0.932 411 S CB -2.000 61.024 63.200 -0.293 0.000 0.849 411 S HN 0.681 nan 8.310 nan 0.000 0.511 412 N N 1.980 120.483 118.700 -0.328 0.000 1.903 412 N HA 0.286 5.027 4.740 0.002 0.000 0.238 412 N C 0.238 175.527 175.510 -0.368 0.000 1.090 412 N CA -0.370 52.489 53.050 -0.319 0.000 1.095 412 N CB 0.147 38.493 38.487 -0.235 0.000 1.462 412 N HN 0.601 nan 8.380 nan 0.000 0.536 413 N N -0.060 118.425 118.700 -0.358 0.000 4.526 413 N HA 0.013 4.754 4.740 0.002 0.000 0.186 413 N C -2.067 173.184 175.510 -0.432 0.000 1.053 413 N CA -0.418 52.369 53.050 -0.439 0.000 1.091 413 N CB 0.732 38.965 38.487 -0.423 0.000 1.605 413 N HN 0.597 nan 8.380 nan 0.000 0.717 414 C N 2.014 121.016 119.300 -0.495 0.000 2.386 414 C HA 0.990 5.451 4.460 0.002 0.000 0.318 414 C C 1.082 175.858 174.990 -0.357 0.000 1.128 414 C CA 0.353 59.095 59.018 -0.460 0.000 1.438 414 C CB -0.199 27.104 27.740 -0.728 0.000 1.987 414 C HN 1.138 nan 8.230 nan 0.000 0.426 415 G N 2.461 111.044 108.800 -0.363 0.000 2.436 415 G HA2 0.070 4.031 3.960 0.002 0.000 0.205 415 G HA3 0.070 4.031 3.960 0.002 0.000 0.205 415 G C -0.882 173.653 174.900 -0.609 0.000 1.188 415 G CA 0.025 44.862 45.100 -0.437 0.000 1.267 415 G HN 0.669 nan 8.290 nan 0.000 0.536 416 Y N -0.362 119.749 120.300 -0.315 0.000 2.719 416 Y HA 0.865 5.416 4.550 0.002 0.000 0.335 416 Y C 0.266 175.832 175.900 -0.556 0.000 1.198 416 Y CA -1.005 56.907 58.100 -0.313 0.000 1.274 416 Y CB 0.337 38.736 38.460 -0.103 0.000 1.500 416 Y HN 0.608 nan 8.280 nan 0.000 0.616 417 Y N -1.430 118.971 120.300 0.169 0.000 2.615 417 Y HA 0.432 4.982 4.550 0.002 0.000 0.341 417 Y C -1.172 174.861 175.900 0.222 0.000 1.089 417 Y CA -1.255 56.918 58.100 0.121 0.000 1.049 417 Y CB 2.045 40.554 38.460 0.082 0.000 1.296 417 Y HN 0.344 nan 8.280 nan 0.000 0.470 418 D N 1.977 122.660 120.400 0.472 0.000 2.386 418 D HA 0.132 4.773 4.640 0.002 0.000 0.247 418 D C -1.207 175.307 176.300 0.356 0.000 1.336 418 D CA -0.543 53.688 54.000 0.384 0.000 0.976 418 D CB 1.704 42.633 40.800 0.216 0.000 1.257 418 D HN 0.418 nan 8.370 nan 0.000 0.570 419 L N 3.508 124.944 121.223 0.354 0.000 2.949 419 L HA -0.178 4.163 4.340 0.002 0.000 0.293 419 L C 1.494 178.401 176.870 0.061 0.000 1.021 419 L CA 1.191 55.990 54.840 -0.069 0.000 1.064 419 L CB -0.132 41.872 42.059 -0.092 0.000 1.524 419 L HN 0.416 nan 8.230 nan 0.000 0.435 420 Q N 3.395 123.214 119.800 0.031 0.000 1.922 420 Q HA 0.147 4.488 4.340 0.002 0.000 0.201 420 Q C 0.597 176.578 176.000 -0.030 0.000 0.979 420 Q CA 1.406 57.195 55.803 -0.024 0.000 0.841 420 Q CB -0.025 28.760 28.738 0.079 0.000 0.903 420 Q HN 0.831 nan 8.270 nan 0.000 0.431 421 A N 0.113 123.000 122.820 0.111 0.000 2.344 421 A HA 0.650 4.971 4.320 0.002 0.000 0.307 421 A C -1.115 176.613 177.584 0.240 0.000 1.151 421 A CA -0.525 51.661 52.037 0.249 0.000 0.842 421 A CB 1.902 21.019 19.000 0.195 0.000 1.350 421 A HN 0.101 nan 8.150 nan 0.000 0.459 422 V N 1.592 121.693 119.914 0.312 0.000 2.577 422 V HA 0.258 4.379 4.120 0.002 0.000 0.294 422 V C -1.083 175.185 176.094 0.289 0.000 1.052 422 V CA -0.539 61.851 62.300 0.151 0.000 0.891 422 V CB 1.437 33.243 31.823 -0.028 0.000 1.017 422 V HN 0.798 nan 8.190 nan 0.000 0.436 423 L N 4.442 125.802 121.223 0.228 0.000 2.331 423 L HA 0.669 5.010 4.340 0.002 0.000 0.278 423 L C 0.078 177.150 176.870 0.338 0.000 1.106 423 L CA 1.057 56.094 54.840 0.328 0.000 0.824 423 L CB 1.178 43.426 42.059 0.316 0.000 1.142 423 L HN 0.779 nan 8.230 nan 0.000 0.443 424 T N 5.254 120.061 114.554 0.421 0.000 2.949 424 T HA 0.282 4.633 4.350 0.002 0.000 0.300 424 T C -0.786 174.105 174.700 0.319 0.000 0.988 424 T CA -0.370 61.938 62.100 0.347 0.000 0.993 424 T CB 0.551 69.604 68.868 0.309 0.000 0.984 424 T HN 0.574 nan 8.240 nan 0.000 0.442 425 H N 3.303 122.444 119.070 0.118 0.000 2.472 425 H HA 0.514 5.071 4.556 0.002 0.000 0.338 425 H C -0.871 174.416 175.328 -0.068 0.000 1.133 425 H CA -0.516 55.425 56.048 -0.178 0.000 1.216 425 H CB 1.741 31.157 29.762 -0.577 0.000 1.497 425 H HN 0.593 nan 8.280 nan 0.000 0.500 426 Q N 4.198 123.572 119.800 -0.710 0.000 2.309 426 Q HA 0.547 4.888 4.340 0.002 0.000 0.270 426 Q C -1.327 174.254 176.000 -0.699 0.000 1.023 426 Q CA -0.530 54.961 55.803 -0.520 0.000 0.758 426 Q CB 1.383 29.857 28.738 -0.439 0.000 1.247 426 Q HN 1.021 nan 8.270 nan 0.000 0.455 427 G N 2.911 111.492 108.800 -0.365 0.000 2.399 427 G HA2 0.066 4.026 3.960 0.002 0.000 0.256 427 G HA3 0.066 4.026 3.960 0.002 0.000 0.256 427 G C -0.517 174.469 174.900 0.144 0.000 1.236 427 G CA -0.374 44.662 45.100 -0.108 0.000 0.914 427 G HN 0.539 nan 8.290 nan 0.000 0.482 428 R N -0.532 120.090 120.500 0.203 0.000 2.049 428 R HA 0.502 4.843 4.340 0.002 0.000 0.202 428 R C 1.397 177.857 176.300 0.267 0.000 1.306 428 R CA 0.648 56.868 56.100 0.200 0.000 1.107 428 R CB -0.420 29.958 30.300 0.130 0.000 0.996 428 R HN 0.448 nan 8.270 nan 0.000 0.469 429 S N -0.423 115.398 115.700 0.201 0.000 2.713 429 S HA 0.127 4.598 4.470 0.002 0.000 0.283 429 S C 1.004 175.527 174.600 -0.127 0.000 1.161 429 S CA -0.505 57.752 58.200 0.095 0.000 0.999 429 S CB 1.711 64.947 63.200 0.059 0.000 1.039 429 S HN 0.186 nan 8.310 nan 0.000 0.548 430 S N 0.630 116.032 115.700 -0.498 0.000 2.461 430 S HA -0.032 4.439 4.470 0.002 0.000 0.228 430 S C 1.450 175.819 174.600 -0.386 0.000 1.005 430 S CA 1.349 58.902 58.200 -1.080 0.000 0.942 430 S CB -0.467 62.096 63.200 -1.061 0.000 0.776 430 S HN 0.791 nan 8.310 nan 0.000 0.514 431 S N -0.145 115.459 115.700 -0.160 0.000 2.572 431 S HA 0.392 4.863 4.470 0.002 0.000 0.228 431 S C 0.358 175.002 174.600 0.073 0.000 0.963 431 S CA -0.241 57.947 58.200 -0.018 0.000 0.939 431 S CB 0.213 63.401 63.200 -0.020 0.000 0.804 431 S HN 0.313 nan 8.310 nan 0.000 0.480 432 S N -0.299 115.465 115.700 0.107 0.000 2.709 432 S HA 0.812 5.283 4.470 0.002 0.000 0.302 432 S C 0.464 175.218 174.600 0.256 0.000 1.127 432 S CA 0.314 58.609 58.200 0.159 0.000 0.905 432 S CB 0.999 64.275 63.200 0.127 0.000 1.151 432 S HN 1.584 nan 8.310 nan 0.000 0.510 433 G N 1.303 110.201 108.800 0.163 0.000 2.568 433 G HA2 0.001 3.962 3.960 0.002 0.000 0.222 433 G HA3 0.001 3.962 3.960 0.002 0.000 0.222 433 G C -0.888 174.088 174.900 0.127 0.000 1.321 433 G CA 0.384 45.518 45.100 0.056 0.000 0.893 433 G HN 1.524 nan 8.290 nan 0.000 0.569 434 H N -1.022 117.945 119.070 -0.173 0.000 2.865 434 H HA 0.712 5.269 4.556 0.002 0.000 0.362 434 H C -1.171 174.134 175.328 -0.038 0.000 1.114 434 H CA -0.902 55.150 56.048 0.007 0.000 1.208 434 H CB 0.967 30.747 29.762 0.030 0.000 1.727 434 H HN 0.609 nan 8.280 nan 0.000 0.534 435 Y N 2.918 123.148 120.300 -0.116 0.000 2.419 435 Y HA 0.586 5.137 4.550 0.002 0.000 0.328 435 Y C -0.342 175.349 175.900 -0.348 0.000 1.162 435 Y CA -0.643 57.425 58.100 -0.052 0.000 1.174 435 Y CB 1.858 40.407 38.460 0.148 0.000 1.228 435 Y HN 0.398 nan 8.280 nan 0.000 0.473 436 V N 1.431 121.356 119.914 0.017 0.000 2.711 436 V HA 0.337 4.458 4.120 0.002 0.000 0.304 436 V C -0.662 175.444 176.094 0.021 0.000 1.097 436 V CA -1.248 60.963 62.300 -0.148 0.000 0.906 436 V CB 1.582 33.174 31.823 -0.385 0.000 1.015 436 V HN 0.835 nan 8.190 nan 0.000 0.427 437 S N 2.247 117.920 115.700 -0.046 0.000 2.652 437 S HA 0.781 5.252 4.470 0.002 0.000 0.270 437 S C -1.368 173.260 174.600 0.047 0.000 1.243 437 S CA -0.493 57.777 58.200 0.118 0.000 0.999 437 S CB 1.149 64.336 63.200 -0.022 0.000 0.973 437 S HN 0.648 nan 8.310 nan 0.000 0.544 438 W N -0.046 121.398 121.300 0.240 0.000 3.036 438 W HA 0.555 5.215 4.660 0.001 0.000 0.337 438 W C -1.658 175.146 176.519 0.475 0.000 1.055 438 W CA -0.829 56.734 57.345 0.363 0.000 1.248 438 W CB 1.409 31.023 29.460 0.256 0.000 1.335 438 W HN 0.561 nan 8.180 nan 0.000 0.446 439 V N 2.865 123.183 119.914 0.672 0.000 2.540 439 V HA 0.468 4.589 4.120 0.002 0.000 0.302 439 V C 0.009 176.158 176.094 0.093 0.000 1.035 439 V CA -1.531 60.995 62.300 0.376 0.000 0.873 439 V CB 1.635 33.648 31.823 0.317 0.000 0.992 439 V HN 0.421 nan 8.190 nan 0.000 0.428 440 K N 3.859 123.943 120.400 -0.526 0.000 2.144 440 K HA 0.548 4.869 4.320 0.002 0.000 0.270 440 K C 0.736 177.103 176.600 -0.387 0.000 1.005 440 K CA -0.430 55.271 56.287 -0.976 0.000 0.932 440 K CB 0.989 32.357 32.500 -1.887 0.000 1.021 440 K HN 0.853 nan 8.250 nan 0.000 0.462 441 R N 1.196 121.542 120.500 -0.257 0.000 2.725 441 R HA 0.200 4.541 4.340 0.002 0.000 0.207 441 R C -0.500 175.750 176.300 -0.083 0.000 0.924 441 R CA -0.469 55.561 56.100 -0.117 0.000 1.098 441 R CB 0.184 30.456 30.300 -0.046 0.000 1.602 441 R HN 0.242 nan 8.270 nan 0.000 0.615 442 K N 1.908 122.258 120.400 -0.083 0.000 2.371 442 K HA 0.242 4.563 4.320 0.002 0.000 0.251 442 K C -1.217 175.362 176.600 -0.035 0.000 0.934 442 K CA -0.853 55.413 56.287 -0.036 0.000 0.798 442 K CB 2.035 34.531 32.500 -0.006 0.000 1.204 442 K HN 0.178 nan 8.250 nan 0.000 0.427 443 Q N 2.072 121.868 119.800 -0.005 0.000 2.342 443 Q HA -0.108 4.233 4.340 0.002 0.000 0.330 443 Q C -0.320 175.719 176.000 0.065 0.000 1.117 443 Q CA 1.901 57.718 55.803 0.025 0.000 1.010 443 Q CB 0.184 28.945 28.738 0.038 0.000 1.204 443 Q HN 0.804 nan 8.270 nan 0.000 0.400 444 D N 0.597 121.073 120.400 0.126 0.000 3.068 444 D HA -0.283 4.358 4.640 0.002 0.000 0.219 444 D C -0.645 175.799 176.300 0.240 0.000 1.175 444 D CA 1.819 55.939 54.000 0.200 0.000 0.942 444 D CB -0.835 40.045 40.800 0.134 0.000 1.127 444 D HN 0.608 nan 8.370 nan 0.000 0.404 445 E N -0.351 119.948 120.200 0.166 0.000 2.186 445 E HA 0.430 4.781 4.350 0.002 0.000 0.255 445 E C -1.163 175.516 176.600 0.132 0.000 0.881 445 E CA -0.956 55.544 56.400 0.165 0.000 0.752 445 E CB 0.573 30.318 29.700 0.074 0.000 1.176 445 E HN 0.237 nan 8.360 nan 0.000 0.421 446 W N 4.310 125.667 121.300 0.095 0.000 2.606 446 W HA 0.411 5.072 4.660 0.002 0.000 0.332 446 W C -0.270 176.305 176.519 0.093 0.000 1.052 446 W CA -0.691 56.733 57.345 0.131 0.000 1.223 446 W CB 1.006 30.583 29.460 0.195 0.000 1.383 446 W HN 0.335 nan 8.180 nan 0.000 0.524 447 I N 3.264 124.016 120.570 0.303 0.000 2.307 447 I HA 0.216 4.386 4.170 0.002 0.000 0.289 447 I C 0.375 176.490 176.117 -0.004 0.000 1.021 447 I CA -1.403 59.908 61.300 0.017 0.000 1.224 447 I CB 0.485 38.372 38.000 -0.188 0.000 1.376 447 I HN 0.441 nan 8.210 nan 0.000 0.470 448 K N 5.036 125.344 120.400 -0.153 0.000 2.149 448 K HA 0.342 4.663 4.320 0.002 0.000 0.245 448 K C -1.084 175.239 176.600 -0.461 0.000 1.024 448 K CA 0.086 56.131 56.287 -0.404 0.000 0.899 448 K CB 0.674 32.872 32.500 -0.503 0.000 1.038 448 K HN 0.420 nan 8.250 nan 0.000 0.496 449 F N 1.174 120.841 119.950 -0.471 0.000 2.706 449 F HA 0.050 4.578 4.527 0.002 0.000 0.365 449 F C -0.421 175.214 175.800 -0.275 0.000 1.469 449 F CA -0.612 57.225 58.000 -0.272 0.000 1.110 449 F CB 0.913 39.800 39.000 -0.189 0.000 1.893 449 F HN 0.517 nan 8.300 nan 0.000 0.573 450 D N 2.233 122.560 120.400 -0.121 0.000 2.736 450 D HA 0.002 4.643 4.640 0.002 0.000 0.228 450 D C 0.480 176.824 176.300 0.073 0.000 1.077 450 D CA 1.176 55.155 54.000 -0.034 0.000 1.096 450 D CB -0.032 40.762 40.800 -0.010 0.000 1.138 450 D HN 0.509 nan 8.370 nan 0.000 0.461 451 D N 0.533 120.982 120.400 0.081 0.000 4.576 451 D HA -0.261 4.380 4.640 0.002 0.000 0.173 451 D C 1.058 177.410 176.300 0.086 0.000 0.703 451 D CA 1.814 55.864 54.000 0.083 0.000 1.532 451 D CB -1.006 39.857 40.800 0.104 0.000 0.951 451 D HN 0.560 nan 8.370 nan 0.000 0.488 452 D N 1.645 122.081 120.400 0.061 0.000 2.324 452 D HA -0.018 4.623 4.640 0.002 0.000 0.212 452 D C 0.377 176.692 176.300 0.025 0.000 0.984 452 D CA 0.465 54.492 54.000 0.046 0.000 0.885 452 D CB -0.189 40.629 40.800 0.029 0.000 0.996 452 D HN 0.309 nan 8.370 nan 0.000 0.505 453 K N 1.463 121.872 120.400 0.014 0.000 2.294 453 K HA 0.265 4.586 4.320 0.002 0.000 0.288 453 K C -0.452 176.104 176.600 -0.074 0.000 1.072 453 K CA -0.176 56.099 56.287 -0.019 0.000 0.960 453 K CB 1.577 34.073 32.500 -0.007 0.000 1.043 453 K HN -0.051 nan 8.250 nan 0.000 0.455 454 V N 2.913 122.758 119.914 -0.115 0.000 2.174 454 V HA 0.003 4.124 4.120 0.002 0.000 0.259 454 V C 0.891 176.845 176.094 -0.233 0.000 1.261 454 V CA -0.349 61.798 62.300 -0.254 0.000 1.137 454 V CB 0.274 31.918 31.823 -0.298 0.000 1.290 454 V HN 0.719 nan 8.190 nan 0.000 0.486 455 S N 3.525 119.105 115.700 -0.201 0.000 2.629 455 S HA 0.528 4.999 4.470 0.002 0.000 0.250 455 S C -0.156 174.372 174.600 -0.121 0.000 1.318 455 S CA 0.053 58.180 58.200 -0.122 0.000 0.970 455 S CB 0.668 63.822 63.200 -0.076 0.000 0.996 455 S HN 0.619 nan 8.310 nan 0.000 0.563 456 I N 0.128 120.681 120.570 -0.028 0.000 2.743 456 I HA 0.655 4.826 4.170 0.002 0.000 0.292 456 I C -1.073 175.106 176.117 0.103 0.000 1.343 456 I CA -0.382 60.933 61.300 0.024 0.000 1.038 456 I CB 1.680 39.686 38.000 0.010 0.000 1.311 456 I HN 0.530 nan 8.210 nan 0.000 0.426 457 V N 4.699 124.724 119.914 0.185 0.000 3.112 457 V HA 0.726 4.847 4.120 0.002 0.000 0.310 457 V C -0.959 175.281 176.094 0.243 0.000 1.364 457 V CA 0.090 62.516 62.300 0.209 0.000 1.058 457 V CB 2.758 34.736 31.823 0.257 0.000 1.079 457 V HN 0.848 nan 8.190 nan 0.000 0.463 458 T N -0.590 114.059 114.554 0.159 0.000 2.908 458 T HA 0.578 4.929 4.350 0.002 0.000 0.290 458 T C -2.281 172.405 174.700 -0.024 0.000 1.034 458 T CA -1.748 60.438 62.100 0.143 0.000 1.010 458 T CB 1.757 70.689 68.868 0.108 0.000 1.068 458 T HN 0.413 nan 8.240 nan 0.000 0.481 459 P HA -0.273 nan 4.420 nan 0.000 0.219 459 P C 1.602 178.801 177.300 -0.168 0.000 1.161 459 P CA 1.631 64.647 63.100 -0.140 0.000 0.909 459 P CB 0.018 31.777 31.700 0.098 0.000 0.793 460 E N -0.515 119.639 120.200 -0.077 0.000 2.284 460 E HA -0.219 4.132 4.350 0.002 0.000 0.200 460 E C 1.311 177.847 176.600 -0.107 0.000 1.008 460 E CA 1.303 57.654 56.400 -0.081 0.000 0.829 460 E CB -1.242 28.433 29.700 -0.040 0.000 0.744 460 E HN 0.445 nan 8.360 nan 0.000 0.491 461 D N 0.812 121.142 120.400 -0.118 0.000 2.107 461 D HA -0.032 4.608 4.640 0.002 0.000 0.204 461 D C 2.201 178.361 176.300 -0.233 0.000 0.978 461 D CA 0.639 54.583 54.000 -0.093 0.000 0.852 461 D CB -0.173 40.622 40.800 -0.008 0.000 1.008 461 D HN 0.123 nan 8.370 nan 0.000 0.458 462 I N 2.022 122.327 120.570 -0.441 0.000 2.091 462 I HA -0.304 3.867 4.170 0.002 0.000 0.240 462 I C 2.584 178.481 176.117 -0.366 0.000 1.046 462 I CA 1.109 62.054 61.300 -0.592 0.000 1.306 462 I CB -0.686 36.765 38.000 -0.916 0.000 1.018 462 I HN 0.035 nan 8.210 nan 0.000 0.404 463 L N -0.251 120.766 121.223 -0.344 0.000 2.270 463 L HA -0.254 4.087 4.340 0.002 0.000 0.217 463 L C 2.273 178.940 176.870 -0.339 0.000 1.107 463 L CA 1.300 55.898 54.840 -0.404 0.000 0.772 463 L CB -0.679 41.202 42.059 -0.296 0.000 0.902 463 L HN 0.322 nan 8.230 nan 0.000 0.439 464 R N -0.420 119.960 120.500 -0.199 0.000 2.313 464 R HA 0.054 4.395 4.340 0.002 0.000 0.199 464 R C 1.720 178.022 176.300 0.004 0.000 0.958 464 R CA 0.181 56.239 56.100 -0.070 0.000 1.047 464 R CB 0.049 30.364 30.300 0.026 0.000 0.955 464 R HN 0.371 nan 8.270 nan 0.000 0.481 465 L N -0.158 121.002 121.223 -0.105 0.000 2.558 465 L HA 0.048 4.389 4.340 0.002 0.000 0.225 465 L C 1.609 178.529 176.870 0.082 0.000 1.128 465 L CA 0.287 55.092 54.840 -0.059 0.000 0.868 465 L CB 0.011 41.959 42.059 -0.185 0.000 1.006 465 L HN 0.086 nan 8.230 nan 0.000 0.454 466 S N 0.097 115.765 115.700 -0.054 0.000 2.440 466 S HA -0.007 4.464 4.470 0.002 0.000 0.240 466 S C 1.154 175.780 174.600 0.044 0.000 1.014 466 S CA 0.971 59.143 58.200 -0.047 0.000 0.980 466 S CB -0.193 62.831 63.200 -0.294 0.000 0.775 466 S HN 0.733 nan 8.310 nan 0.000 0.499 467 G N -1.209 107.610 108.800 0.032 0.000 2.280 467 G HA2 0.408 4.369 3.960 0.002 0.000 0.277 467 G HA3 0.408 4.369 3.960 0.002 0.000 0.277 467 G C 0.347 175.267 174.900 0.033 0.000 1.288 467 G CA -0.169 44.949 45.100 0.030 0.000 1.075 467 G HN 1.155 nan 8.290 nan 0.000 0.480 468 G N -1.255 107.555 108.800 0.017 0.000 4.731 468 G HA2 0.331 4.292 3.960 0.002 0.000 0.266 468 G HA3 0.331 4.292 3.960 0.002 0.000 0.266 468 G C 1.777 176.695 174.900 0.029 0.000 1.635 468 G CA 1.345 46.455 45.100 0.017 0.000 1.229 468 G HN 2.458 nan 8.290 nan 0.000 0.663 469 G N -0.303 108.532 108.800 0.059 0.000 2.485 469 G HA2 0.400 4.361 3.960 0.002 0.000 0.260 469 G HA3 0.400 4.361 3.960 0.002 0.000 0.260 469 G C 0.438 175.387 174.900 0.082 0.000 1.459 469 G CA 1.073 46.214 45.100 0.068 0.000 1.060 469 G HN 0.676 nan 8.290 nan 0.000 0.546 470 D N -1.897 118.561 120.400 0.097 0.000 2.349 470 D HA 0.038 4.679 4.640 0.002 0.000 0.214 470 D C 0.805 177.175 176.300 0.116 0.000 1.063 470 D CA -0.680 53.364 54.000 0.073 0.000 0.847 470 D CB 0.038 40.871 40.800 0.055 0.000 0.933 470 D HN 0.368 nan 8.370 nan 0.000 0.513 471 W N 1.117 122.369 121.300 -0.081 0.000 1.722 471 W HA -0.005 4.656 4.660 0.002 0.000 0.351 471 W C 0.555 177.000 176.519 -0.124 0.000 1.496 471 W CA -0.190 57.094 57.345 -0.102 0.000 1.625 471 W CB 0.300 29.742 29.460 -0.031 0.000 1.398 471 W HN 0.013 nan 8.180 nan 0.000 0.727 472 H N 1.607 120.239 119.070 -0.731 0.000 2.852 472 H HA 0.221 4.777 4.556 0.002 0.000 0.362 472 H C -0.088 175.067 175.328 -0.288 0.000 1.122 472 H CA 0.717 56.442 56.048 -0.538 0.000 1.419 472 H CB 0.627 29.991 29.762 -0.663 0.000 1.401 472 H HN 0.195 nan 8.280 nan 0.000 0.609 473 I N 0.918 121.472 120.570 -0.026 0.000 2.619 473 I HA 0.282 4.453 4.170 0.002 0.000 0.292 473 I C 0.054 176.186 176.117 0.025 0.000 1.100 473 I CA -1.088 60.208 61.300 -0.007 0.000 1.043 473 I CB 2.016 40.005 38.000 -0.019 0.000 1.239 473 I HN 0.523 nan 8.210 nan 0.000 0.420 474 A N 4.092 126.926 122.820 0.023 0.000 2.477 474 A HA 0.118 4.439 4.320 0.002 0.000 0.246 474 A C -0.252 177.387 177.584 0.092 0.000 1.078 474 A CA 0.443 52.478 52.037 -0.003 0.000 0.770 474 A CB 0.068 18.970 19.000 -0.163 0.000 1.011 474 A HN 0.772 nan 8.150 nan 0.000 0.494 475 Y N 2.106 122.395 120.300 -0.017 0.000 2.589 475 Y HA 0.376 4.927 4.550 0.002 0.000 0.271 475 Y C -0.136 175.745 175.900 -0.032 0.000 1.107 475 Y CA -0.179 57.932 58.100 0.018 0.000 1.273 475 Y CB 0.537 39.111 38.460 0.190 0.000 1.266 475 Y HN 0.334 nan 8.280 nan 0.000 0.504 476 V N 2.893 122.742 119.914 -0.109 0.000 2.524 476 V HA 0.330 4.451 4.120 0.002 0.000 0.297 476 V C -0.801 175.127 176.094 -0.278 0.000 1.035 476 V CA -0.963 61.135 62.300 -0.336 0.000 0.867 476 V CB 1.939 33.463 31.823 -0.498 0.000 1.004 476 V HN -0.009 nan 8.190 nan 0.000 0.426 477 L N 5.308 126.343 121.223 -0.313 0.000 2.322 477 L HA 0.620 4.961 4.340 0.002 0.000 0.279 477 L C -0.463 176.252 176.870 -0.259 0.000 1.036 477 L CA -0.510 54.124 54.840 -0.343 0.000 0.807 477 L CB 1.815 43.629 42.059 -0.408 0.000 1.226 477 L HN 0.448 nan 8.230 nan 0.000 0.433 478 L N 3.626 124.714 121.223 -0.226 0.000 2.345 478 L HA 0.451 4.792 4.340 0.002 0.000 0.274 478 L C -1.379 175.451 176.870 -0.066 0.000 0.999 478 L CA -0.432 54.379 54.840 -0.048 0.000 0.849 478 L CB 0.917 43.041 42.059 0.108 0.000 1.220 478 L HN 0.480 nan 8.230 nan 0.000 0.422 479 Y N 3.012 123.318 120.300 0.010 0.000 2.320 479 Y HA 0.596 5.147 4.550 0.002 0.000 0.334 479 Y C 0.925 176.892 175.900 0.112 0.000 1.055 479 Y CA -0.109 58.012 58.100 0.034 0.000 1.143 479 Y CB 1.971 40.363 38.460 -0.113 0.000 1.193 479 Y HN 0.571 nan 8.280 nan 0.000 0.477 480 G N 3.416 112.454 108.800 0.397 0.000 2.667 480 G HA2 0.569 4.530 3.960 0.002 0.000 0.310 480 G HA3 0.569 4.530 3.960 0.002 0.000 0.310 480 G C -2.887 172.162 174.900 0.249 0.000 1.259 480 G CA -2.121 43.186 45.100 0.345 0.000 1.019 480 G HN 0.291 nan 8.290 nan 0.000 0.496 481 P HA 0.036 nan 4.420 nan 0.000 0.271 481 P C -0.228 177.051 177.300 -0.034 0.000 1.233 481 P CA -0.135 62.834 63.100 -0.219 0.000 0.795 481 P CB 0.953 32.270 31.700 -0.638 0.000 0.936 482 R N 0.000 120.455 120.500 -0.076 0.000 2.786 482 R HA 0.000 4.341 4.340 0.002 0.000 0.208 482 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 482 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 482 R HN 0.000 nan 8.270 nan 0.000 0.535