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 1fcb_1_B DATA FIRST_RESID 100 DATA SEQUENCE GETKEDIARK EQLKSLLPPL DNIINLYDFE YLASQTLTKQ AWAYYSSGAN DATA SEQUENCE DEVTHRENHN AYHRIFFKPK ILVDVRKVDI STDMLGSHVD VPFYVSATAL DATA SEQUENCE CKLGNPLEGE KDVARGCGQG VTKVPQMIST LASCSPEEII EAAPSDKQIQ DATA SEQUENCE WYQLYVNSDR KITDDLVKNV EKLGVKALFV TVDAPSLGQR EKDMKLKFSN DATA SEQUENCE XXXXXXXXXX XXVEESQGAS RALSKFIDPS LTWKDIEELK KKTKLPIVIK DATA SEQUENCE GVQRTEDVIK AAEIGVSGVV LSNHGGRQLD FSRAPIEVLA ETMPILEQRN DATA SEQUENCE LKDKLEVFVD GGVRRGTDVL KALCLGAKGV GLGRPFLYAN SCYGRNGVEK DATA SEQUENCE AIEILRDEIE MSMRLLGVTS IAELKPDLLD LSTLKARTVG VPNDVLYNEV DATA SEQUENCE YEGPTLTEFE DA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G C 0.000 174.907 174.900 0.011 0.000 0.946 100 G CA 0.000 45.111 45.100 0.018 0.000 0.502 101 E N 0.014 120.219 120.200 0.007 0.000 0.993 101 E HA -0.156 4.193 4.350 -0.000 0.000 0.180 101 E C 0.778 177.379 176.600 0.001 0.000 0.713 101 E CA 0.998 57.399 56.400 0.002 0.000 0.414 101 E CB -1.134 28.566 29.700 0.001 0.000 1.047 101 E HN 0.498 nan 8.360 nan 0.000 0.238 102 T N 3.318 117.873 114.554 0.001 0.000 4.099 102 T HA 0.098 4.448 4.350 -0.000 0.000 0.223 102 T C 0.179 174.878 174.700 -0.003 0.000 0.968 102 T CA 0.067 62.167 62.100 0.001 0.000 0.966 102 T CB -0.286 68.583 68.868 0.003 0.000 1.328 102 T HN 0.431 nan 8.240 nan 0.000 0.783 103 K N 0.491 120.890 120.400 -0.003 0.000 3.012 103 K HA -0.244 4.076 4.320 -0.000 0.000 0.259 103 K C 0.885 177.481 176.600 -0.008 0.000 0.989 103 K CA 0.693 56.977 56.287 -0.005 0.000 0.728 103 K CB -1.622 30.875 32.500 -0.003 0.000 1.260 103 K HN 0.552 nan 8.250 nan 0.000 0.480 104 E N 0.249 120.443 120.200 -0.010 0.000 2.427 104 E HA -0.109 4.240 4.350 -0.000 0.000 0.196 104 E C 0.660 177.248 176.600 -0.020 0.000 1.028 104 E CA 0.798 57.189 56.400 -0.015 0.000 0.864 104 E CB 0.133 29.823 29.700 -0.017 0.000 0.813 104 E HN 0.465 nan 8.360 nan 0.000 0.514 105 D N 1.004 121.395 120.400 -0.016 0.000 2.123 105 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 105 D C 1.773 178.062 176.300 -0.019 0.000 0.992 105 D CA 0.872 54.862 54.000 -0.017 0.000 0.833 105 D CB -0.102 40.691 40.800 -0.012 0.000 0.954 105 D HN 0.144 nan 8.370 nan 0.000 0.455 106 I N 1.283 121.844 120.570 -0.015 0.000 2.143 106 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 106 I C 2.389 178.494 176.117 -0.020 0.000 1.068 106 I CA 1.613 62.904 61.300 -0.015 0.000 1.326 106 I CB -1.369 36.624 38.000 -0.012 0.000 1.028 106 I HN 0.024 nan 8.210 nan 0.000 0.412 107 A N 0.377 123.183 122.820 -0.024 0.000 1.854 107 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 107 A C 2.377 179.937 177.584 -0.040 0.000 1.192 107 A CA 1.066 53.085 52.037 -0.031 0.000 0.611 107 A CB -0.439 18.542 19.000 -0.032 0.000 0.832 107 A HN 0.187 nan 8.150 nan 0.000 0.442 108 R N 0.464 120.938 120.500 -0.044 0.000 2.171 108 R HA -0.153 4.186 4.340 -0.000 0.000 0.232 108 R C 2.080 178.351 176.300 -0.049 0.000 1.116 108 R CA 1.852 57.919 56.100 -0.055 0.000 0.901 108 R CB -0.684 29.587 30.300 -0.048 0.000 0.850 108 R HN 0.406 nan 8.270 nan 0.000 0.431 109 K N 0.795 121.173 120.400 -0.036 0.000 2.097 109 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 109 K C 1.931 178.512 176.600 -0.031 0.000 1.052 109 K CA 1.620 57.889 56.287 -0.030 0.000 0.932 109 K CB -0.328 32.159 32.500 -0.021 0.000 0.716 109 K HN 0.387 nan 8.250 nan 0.000 0.455 110 E N 0.419 120.602 120.200 -0.029 0.000 2.028 110 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 110 E C 2.134 178.715 176.600 -0.032 0.000 0.988 110 E CA 0.856 57.241 56.400 -0.025 0.000 0.799 110 E CB 0.005 29.692 29.700 -0.023 0.000 0.755 110 E HN 0.198 nan 8.360 nan 0.000 0.447 111 Q N 0.654 120.428 119.800 -0.042 0.000 2.077 111 Q HA -0.157 4.182 4.340 -0.000 0.000 0.206 111 Q C 2.324 178.288 176.000 -0.059 0.000 0.989 111 Q CA 1.302 57.071 55.803 -0.055 0.000 0.853 111 Q CB -0.529 28.162 28.738 -0.078 0.000 0.907 111 Q HN 0.384 nan 8.270 nan 0.000 0.418 112 L N -0.913 120.272 121.223 -0.063 0.000 2.599 112 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 112 L C 0.953 177.789 176.870 -0.057 0.000 1.141 112 L CA 0.177 54.973 54.840 -0.073 0.000 0.877 112 L CB -0.439 41.573 42.059 -0.078 0.000 1.009 112 L HN -0.103 nan 8.230 nan 0.000 0.447 113 K N 1.347 121.725 120.400 -0.037 0.000 2.110 113 K HA 0.124 4.444 4.320 -0.000 0.000 0.260 113 K C 0.503 177.096 176.600 -0.011 0.000 1.126 113 K CA 0.158 56.432 56.287 -0.022 0.000 1.005 113 K CB 0.028 32.519 32.500 -0.015 0.000 1.336 113 K HN 0.221 nan 8.250 nan 0.000 0.369 114 S N 2.104 117.798 115.700 -0.009 0.000 3.179 114 S HA -0.171 4.299 4.470 -0.000 0.000 0.318 114 S C 0.909 175.520 174.600 0.018 0.000 1.261 114 S CA 0.792 59.001 58.200 0.014 0.000 1.003 114 S CB -0.696 62.515 63.200 0.018 0.000 1.094 114 S HN 0.663 nan 8.310 nan 0.000 0.661 115 L N 0.094 121.318 121.223 0.002 0.000 2.071 115 L HA 0.174 4.514 4.340 -0.000 0.000 0.201 115 L C 1.308 178.190 176.870 0.019 0.000 1.076 115 L CA 0.950 55.792 54.840 0.004 0.000 0.755 115 L CB -0.606 41.445 42.059 -0.013 0.000 0.915 115 L HN 0.382 nan 8.230 nan 0.000 0.445 116 L N 2.371 123.587 121.223 -0.013 0.000 2.693 116 L HA -0.079 4.261 4.340 -0.000 0.000 0.292 116 L C -1.779 175.164 176.870 0.122 0.000 1.243 116 L CA -0.592 54.255 54.840 0.013 0.000 0.903 116 L CB -0.433 41.521 42.059 -0.176 0.000 1.160 116 L HN 0.079 nan 8.230 nan 0.000 0.496 117 P HA 0.244 nan 4.420 nan 0.000 0.274 117 P C -2.526 174.902 177.300 0.213 0.000 1.246 117 P CA -1.494 61.694 63.100 0.146 0.000 0.795 117 P CB -0.107 31.657 31.700 0.106 0.000 1.006 118 P HA 0.111 nan 4.420 nan 0.000 0.271 118 P C 1.269 178.583 177.300 0.022 0.000 1.238 118 P CA -0.065 63.097 63.100 0.102 0.000 0.794 118 P CB 0.355 32.085 31.700 0.049 0.000 0.959 119 L N 0.368 121.552 121.223 -0.065 0.000 2.109 119 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 119 L C 1.095 177.881 176.870 -0.140 0.000 1.086 119 L CA 1.391 56.093 54.840 -0.230 0.000 0.760 119 L CB -0.530 41.397 42.059 -0.221 0.000 0.910 119 L HN 0.377 nan 8.230 nan 0.000 0.437 120 D N -0.428 119.930 120.400 -0.070 0.000 2.355 120 D HA -0.102 4.538 4.640 -0.000 0.000 0.253 120 D C 0.677 176.941 176.300 -0.060 0.000 1.187 120 D CA 0.482 54.448 54.000 -0.057 0.000 0.900 120 D CB -0.415 40.367 40.800 -0.030 0.000 0.915 120 D HN 0.525 nan 8.370 nan 0.000 0.516 121 N N 0.047 118.701 118.700 -0.077 0.000 2.181 121 N HA 0.062 4.802 4.740 -0.000 0.000 0.207 121 N C 0.031 175.477 175.510 -0.106 0.000 1.182 121 N CA -0.333 52.680 53.050 -0.061 0.000 0.893 121 N CB 1.174 39.646 38.487 -0.024 0.000 1.032 121 N HN 0.010 nan 8.380 nan 0.000 0.513 122 I N 2.021 122.489 120.570 -0.169 0.000 2.396 122 I HA 0.105 4.274 4.170 -0.000 0.000 0.289 122 I C 1.214 177.200 176.117 -0.218 0.000 1.056 122 I CA 0.279 61.415 61.300 -0.273 0.000 1.365 122 I CB 0.885 38.565 38.000 -0.533 0.000 1.407 122 I HN 0.060 nan 8.210 nan 0.000 0.509 123 I N 4.740 125.193 120.570 -0.195 0.000 2.899 123 I HA 0.011 4.181 4.170 -0.000 0.000 0.257 123 I C 0.778 176.817 176.117 -0.129 0.000 1.115 123 I CA 0.540 61.761 61.300 -0.130 0.000 1.451 123 I CB 0.152 38.103 38.000 -0.081 0.000 1.251 123 I HN 0.570 nan 8.210 nan 0.000 0.456 124 N N 0.058 118.673 118.700 -0.141 0.000 2.815 124 N HA 0.294 5.034 4.740 -0.000 0.000 0.315 124 N C 0.271 175.653 175.510 -0.213 0.000 1.320 124 N CA -0.611 52.358 53.050 -0.136 0.000 0.846 124 N CB 1.170 39.643 38.487 -0.024 0.000 1.344 124 N HN -0.153 nan 8.380 nan 0.000 0.593 125 L N 0.262 121.330 121.223 -0.258 0.000 2.270 125 L HA 0.165 4.504 4.340 -0.000 0.000 0.210 125 L C 1.648 178.418 176.870 -0.166 0.000 1.104 125 L CA 1.130 55.864 54.840 -0.177 0.000 0.804 125 L CB -0.953 40.889 42.059 -0.361 0.000 0.937 125 L HN 0.541 nan 8.230 nan 0.000 0.450 126 Y N -0.485 119.823 120.300 0.014 0.000 2.293 126 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 126 Y C 2.342 178.266 175.900 0.041 0.000 1.137 126 Y CA 0.780 58.898 58.100 0.030 0.000 1.202 126 Y CB -0.294 38.162 38.460 -0.007 0.000 0.990 126 Y HN 0.190 nan 8.280 nan 0.000 0.537 127 D N 0.050 120.501 120.400 0.085 0.000 2.106 127 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 127 D C 1.929 178.276 176.300 0.078 0.000 0.997 127 D CA 1.479 55.485 54.000 0.009 0.000 0.834 127 D CB -0.561 40.108 40.800 -0.218 0.000 0.956 127 D HN 0.186 nan 8.370 nan 0.000 0.448 128 F N 1.339 121.368 119.950 0.132 0.000 2.043 128 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 128 F C 2.507 178.358 175.800 0.086 0.000 1.121 128 F CA 1.287 59.385 58.000 0.163 0.000 1.199 128 F CB -0.978 38.125 39.000 0.171 0.000 0.968 128 F HN 0.059 nan 8.300 nan 0.000 0.478 129 E N -0.590 119.757 120.200 0.245 0.000 2.049 129 E HA -0.343 4.007 4.350 -0.000 0.000 0.198 129 E C 2.347 178.870 176.600 -0.127 0.000 1.007 129 E CA 1.724 58.052 56.400 -0.120 0.000 0.809 129 E CB -0.794 28.913 29.700 0.012 0.000 0.749 129 E HN 0.542 nan 8.360 nan 0.000 0.450 130 Y N 0.495 120.759 120.300 -0.060 0.000 2.207 130 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 130 Y C 1.917 177.726 175.900 -0.151 0.000 1.156 130 Y CA 1.214 59.245 58.100 -0.115 0.000 1.182 130 Y CB -0.034 38.395 38.460 -0.052 0.000 0.979 130 Y HN 0.122 nan 8.280 nan 0.000 0.521 131 L N 0.435 121.561 121.223 -0.163 0.000 2.005 131 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 131 L C 2.802 179.527 176.870 -0.243 0.000 1.072 131 L CA 1.901 56.632 54.840 -0.182 0.000 0.744 131 L CB -2.024 40.092 42.059 0.095 0.000 0.895 131 L HN 0.385 nan 8.230 nan 0.000 0.433 132 A N -0.548 122.182 122.820 -0.150 0.000 1.917 132 A HA -0.268 4.051 4.320 -0.000 0.000 0.219 132 A C 2.571 179.923 177.584 -0.387 0.000 1.182 132 A CA 2.290 54.265 52.037 -0.104 0.000 0.633 132 A CB -0.939 18.106 19.000 0.075 0.000 0.819 132 A HN 0.544 nan 8.150 nan 0.000 0.448 133 S N -1.355 113.856 115.700 -0.816 0.000 2.419 133 S HA -0.213 4.256 4.470 -0.000 0.000 0.235 133 S C 1.884 175.902 174.600 -0.971 0.000 1.019 133 S CA 1.714 59.001 58.200 -1.522 0.000 0.982 133 S CB -0.285 61.956 63.200 -1.598 0.000 0.789 133 S HN 0.524 nan 8.310 nan 0.000 0.490 134 Q N 0.872 120.271 119.800 -0.669 0.000 2.226 134 Q HA 0.124 4.463 4.340 -0.000 0.000 0.199 134 Q C 2.516 178.336 176.000 -0.301 0.000 0.945 134 Q CA 1.957 57.477 55.803 -0.471 0.000 0.861 134 Q CB -1.097 27.350 28.738 -0.485 0.000 0.953 134 Q HN 0.850 nan 8.270 nan 0.000 0.490 135 T N -2.437 111.968 114.554 -0.247 0.000 3.044 135 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 135 T C 0.950 175.604 174.700 -0.077 0.000 1.081 135 T CA -0.130 61.884 62.100 -0.142 0.000 1.040 135 T CB 0.004 68.797 68.868 -0.125 0.000 0.962 135 T HN -0.044 nan 8.240 nan 0.000 0.506 136 L N 2.875 124.067 121.223 -0.052 0.000 2.476 136 L HA 0.351 4.690 4.340 -0.000 0.000 0.255 136 L C 1.178 178.057 176.870 0.015 0.000 1.218 136 L CA -0.717 54.149 54.840 0.044 0.000 0.819 136 L CB 0.480 42.647 42.059 0.180 0.000 1.119 136 L HN 0.326 nan 8.230 nan 0.000 0.485 137 T N -2.253 112.322 114.554 0.035 0.000 2.882 137 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 137 T C 0.879 175.617 174.700 0.063 0.000 1.014 137 T CA -0.742 61.371 62.100 0.022 0.000 1.049 137 T CB 1.267 70.139 68.868 0.006 0.000 1.001 137 T HN 0.493 nan 8.240 nan 0.000 0.525 138 K N 0.534 120.968 120.400 0.057 0.000 2.044 138 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 138 K C 2.563 179.216 176.600 0.089 0.000 1.049 138 K CA 2.232 58.576 56.287 0.095 0.000 0.927 138 K CB -0.271 32.262 32.500 0.055 0.000 0.713 138 K HN 0.872 nan 8.250 nan 0.000 0.443 139 Q N 0.496 120.313 119.800 0.029 0.000 2.170 139 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 139 Q C 1.785 177.757 176.000 -0.048 0.000 0.976 139 Q CA 1.677 57.473 55.803 -0.011 0.000 0.858 139 Q CB -0.132 28.584 28.738 -0.035 0.000 0.907 139 Q HN 0.262 nan 8.270 nan 0.000 0.433 140 A N 0.942 123.728 122.820 -0.057 0.000 1.841 140 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 140 A C 2.004 179.537 177.584 -0.085 0.000 1.195 140 A CA 1.148 53.057 52.037 -0.213 0.000 0.611 140 A CB -1.645 17.283 19.000 -0.120 0.000 0.835 140 A HN 0.773 nan 8.150 nan 0.000 0.443 141 W N 0.806 122.070 121.300 -0.060 0.000 2.333 141 W HA -0.254 4.406 4.660 -0.000 0.000 0.316 141 W C 2.358 178.901 176.519 0.040 0.000 1.215 141 W CA 2.218 59.588 57.345 0.042 0.000 1.278 141 W CB -0.276 29.194 29.460 0.016 0.000 1.154 141 W HN 0.434 nan 8.180 nan 0.000 0.486 142 A N -0.173 122.628 122.820 -0.033 0.000 1.865 142 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 142 A C 1.862 179.363 177.584 -0.139 0.000 1.191 142 A CA 1.905 53.859 52.037 -0.138 0.000 0.623 142 A CB -1.812 17.164 19.000 -0.040 0.000 0.826 142 A HN 0.587 nan 8.150 nan 0.000 0.444 143 Y N -1.168 119.016 120.300 -0.195 0.000 2.145 143 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 143 Y C 2.307 178.171 175.900 -0.059 0.000 1.145 143 Y CA 2.127 60.133 58.100 -0.157 0.000 1.148 143 Y CB -0.315 38.015 38.460 -0.216 0.000 0.981 143 Y HN 0.446 nan 8.280 nan 0.000 0.507 144 Y N -0.891 119.296 120.300 -0.189 0.000 2.153 144 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 144 Y C 2.920 178.609 175.900 -0.353 0.000 1.127 144 Y CA 0.714 58.660 58.100 -0.257 0.000 1.131 144 Y CB -0.459 38.001 38.460 0.000 0.000 0.995 144 Y HN 0.229 nan 8.280 nan 0.000 0.505 145 S N -0.614 114.910 115.700 -0.294 0.000 2.461 145 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 145 S C 0.894 175.203 174.600 -0.485 0.000 1.005 145 S CA -0.020 57.880 58.200 -0.500 0.000 0.942 145 S CB -0.416 62.006 63.200 -1.297 0.000 0.776 145 S HN 0.065 nan 8.310 nan 0.000 0.514 146 S N 0.951 116.390 115.700 -0.434 0.000 2.593 146 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 146 S C 0.559 174.913 174.600 -0.409 0.000 1.334 146 S CA -0.127 57.857 58.200 -0.360 0.000 1.015 146 S CB 0.959 63.996 63.200 -0.272 0.000 0.912 146 S HN 0.749 nan 8.310 nan 0.000 0.541 147 G N -0.418 108.187 108.800 -0.325 0.000 3.140 147 G HA2 0.671 4.631 3.960 -0.000 0.000 0.271 147 G HA3 0.671 4.631 3.960 -0.000 0.000 0.271 147 G C -1.142 173.665 174.900 -0.154 0.000 1.370 147 G CA -0.662 44.278 45.100 -0.266 0.000 1.014 147 G HN 0.892 nan 8.290 nan 0.000 0.541 148 A N -0.395 122.360 122.820 -0.108 0.000 2.366 148 A HA 0.553 4.873 4.320 -0.000 0.000 0.272 148 A C 0.928 178.476 177.584 -0.060 0.000 1.135 148 A CA 0.596 52.586 52.037 -0.078 0.000 0.804 148 A CB -0.660 18.305 19.000 -0.059 0.000 1.064 148 A HN 1.025 nan 8.150 nan 0.000 0.499 149 N N 1.090 119.764 118.700 -0.044 0.000 1.276 149 N HA -0.257 4.483 4.740 -0.000 0.000 0.137 149 N C 0.200 175.698 175.510 -0.020 0.000 0.642 149 N CA 2.149 55.189 53.050 -0.017 0.000 0.986 149 N CB -0.725 37.772 38.487 0.015 0.000 1.277 149 N HN 0.785 nan 8.380 nan 0.000 0.495 150 D N 2.167 122.560 120.400 -0.012 0.000 2.363 150 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 150 D C -0.204 176.067 176.300 -0.049 0.000 1.020 150 D CA 0.851 54.841 54.000 -0.016 0.000 0.892 150 D CB -0.229 40.582 40.800 0.018 0.000 0.900 150 D HN 0.523 nan 8.370 nan 0.000 0.531 151 E N -0.379 119.779 120.200 -0.069 0.000 2.513 151 E HA -0.199 4.150 4.350 -0.000 0.000 0.257 151 E C 1.310 177.874 176.600 -0.061 0.000 1.098 151 E CA 0.282 56.663 56.400 -0.032 0.000 0.752 151 E CB -1.934 27.784 29.700 0.031 0.000 1.324 151 E HN 0.321 nan 8.360 nan 0.000 0.403 152 V N -1.904 117.882 119.914 -0.213 0.000 2.346 152 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 152 V C 2.045 178.004 176.094 -0.225 0.000 1.037 152 V CA 2.290 64.417 62.300 -0.287 0.000 1.029 152 V CB -0.153 31.368 31.823 -0.503 0.000 0.663 152 V HN 0.325 nan 8.190 nan 0.000 0.454 153 T N 0.175 114.591 114.554 -0.230 0.000 2.720 153 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 153 T C 1.762 176.458 174.700 -0.007 0.000 1.037 153 T CA 2.487 64.523 62.100 -0.107 0.000 1.144 153 T CB -0.532 68.291 68.868 -0.074 0.000 0.864 153 T HN 0.915 nan 8.240 nan 0.000 0.444 154 H N 1.081 120.105 119.070 -0.077 0.000 2.319 154 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 154 H C 2.454 177.779 175.328 -0.005 0.000 1.092 154 H CA 1.707 57.733 56.048 -0.037 0.000 1.302 154 H CB -0.077 29.655 29.762 -0.049 0.000 1.373 154 H HN 0.177 nan 8.280 nan 0.000 0.497 155 R N -0.428 119.969 120.500 -0.172 0.000 2.073 155 R HA -0.102 4.237 4.340 -0.000 0.000 0.229 155 R C 2.309 178.563 176.300 -0.077 0.000 1.120 155 R CA 1.321 57.316 56.100 -0.176 0.000 0.967 155 R CB -0.082 30.167 30.300 -0.086 0.000 0.862 155 R HN 0.383 nan 8.270 nan 0.000 0.436 156 E N 0.987 121.148 120.200 -0.065 0.000 2.160 156 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 156 E C 1.405 177.976 176.600 -0.049 0.000 0.991 156 E CA 1.476 57.845 56.400 -0.052 0.000 0.810 156 E CB -0.180 29.487 29.700 -0.055 0.000 0.742 156 E HN 0.172 nan 8.360 nan 0.000 0.466 157 N N -0.265 118.421 118.700 -0.022 0.000 2.061 157 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 157 N C 1.640 177.208 175.510 0.097 0.000 1.030 157 N CA 1.658 54.721 53.050 0.022 0.000 0.856 157 N CB -0.604 37.923 38.487 0.065 0.000 1.023 157 N HN 0.390 nan 8.380 nan 0.000 0.424 158 H N 0.602 119.652 119.070 -0.032 0.000 2.317 158 H HA 0.176 4.732 4.556 -0.000 0.000 0.304 158 H C 1.402 176.591 175.328 -0.231 0.000 1.067 158 H CA 1.720 57.736 56.048 -0.052 0.000 1.352 158 H CB -0.371 29.333 29.762 -0.097 0.000 1.398 158 H HN 0.302 nan 8.280 nan 0.000 0.510 159 N N -0.133 118.440 118.700 -0.213 0.000 2.289 159 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 159 N C 1.742 177.094 175.510 -0.263 0.000 1.016 159 N CA 0.609 53.484 53.050 -0.291 0.000 0.872 159 N CB -0.033 38.423 38.487 -0.052 0.000 0.973 159 N HN 0.400 nan 8.380 nan 0.000 0.433 160 A N -0.008 122.677 122.820 -0.226 0.000 2.066 160 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 160 A C 1.390 178.799 177.584 -0.293 0.000 1.157 160 A CA 0.821 52.722 52.037 -0.225 0.000 0.670 160 A CB -0.464 18.395 19.000 -0.236 0.000 0.804 160 A HN 0.316 nan 8.150 nan 0.000 0.453 161 Y N -0.792 119.306 120.300 -0.336 0.000 2.395 161 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 161 Y C 2.210 177.971 175.900 -0.232 0.000 1.123 161 Y CA 1.264 59.182 58.100 -0.304 0.000 1.227 161 Y CB -0.094 38.137 38.460 -0.382 0.000 1.012 161 Y HN 0.433 nan 8.280 nan 0.000 0.552 162 H N -0.630 118.385 119.070 -0.092 0.000 2.546 162 H HA 0.071 4.627 4.556 -0.000 0.000 0.277 162 H C 1.478 176.786 175.328 -0.034 0.000 1.004 162 H CA 0.673 56.652 56.048 -0.116 0.000 1.231 162 H CB 0.012 29.726 29.762 -0.080 0.000 1.382 162 H HN 0.288 nan 8.280 nan 0.000 0.580 163 R N 0.037 120.590 120.500 0.089 0.000 2.362 163 R HA 0.266 4.606 4.340 -0.000 0.000 0.227 163 R C -0.165 176.220 176.300 0.142 0.000 0.905 163 R CA -0.019 56.163 56.100 0.136 0.000 1.067 163 R CB 0.739 31.062 30.300 0.038 0.000 1.078 163 R HN 0.120 nan 8.270 nan 0.000 0.516 164 I N 0.597 121.182 120.570 0.025 0.000 2.441 164 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 164 I C -0.554 175.447 176.117 -0.194 0.000 0.994 164 I CA -0.712 60.572 61.300 -0.027 0.000 1.144 164 I CB 1.340 39.249 38.000 -0.152 0.000 1.314 164 I HN -0.237 nan 8.210 nan 0.000 0.445 165 F N 4.188 124.006 119.950 -0.219 0.000 2.594 165 F HA 0.618 5.145 4.527 -0.000 0.000 0.335 165 F C -0.282 175.398 175.800 -0.201 0.000 1.058 165 F CA -0.587 57.293 58.000 -0.201 0.000 0.981 165 F CB 1.409 40.379 39.000 -0.051 0.000 1.289 165 F HN 0.106 nan 8.300 nan 0.000 0.490 166 F N 0.170 120.217 119.950 0.163 0.000 2.541 166 F HA 0.549 5.076 4.527 -0.000 0.000 0.331 166 F C -0.324 175.539 175.800 0.105 0.000 1.057 166 F CA -1.265 56.792 58.000 0.095 0.000 0.975 166 F CB 1.648 40.672 39.000 0.041 0.000 1.246 166 F HN 0.120 nan 8.300 nan 0.000 0.484 167 K N 2.323 122.907 120.400 0.307 0.000 2.624 167 K HA 0.358 4.678 4.320 -0.000 0.000 0.200 167 K C -2.695 173.971 176.600 0.109 0.000 1.036 167 K CA -1.643 54.747 56.287 0.171 0.000 1.029 167 K CB 1.010 33.590 32.500 0.132 0.000 1.317 167 K HN 0.160 nan 8.250 nan 0.000 0.555 168 P HA 0.087 nan 4.420 nan 0.000 0.274 168 P C -0.807 176.499 177.300 0.010 0.000 1.231 168 P CA -0.357 62.743 63.100 0.001 0.000 0.790 168 P CB 0.769 32.461 31.700 -0.014 0.000 0.951 169 K N 1.875 122.270 120.400 -0.008 0.000 2.159 169 K HA 0.501 4.821 4.320 -0.000 0.000 0.266 169 K C 0.098 176.694 176.600 -0.007 0.000 0.975 169 K CA -0.692 55.594 56.287 -0.001 0.000 0.865 169 K CB 0.742 33.240 32.500 -0.003 0.000 1.087 169 K HN 0.378 nan 8.250 nan 0.000 0.446 170 I N -0.865 119.705 120.570 -0.000 0.000 2.982 170 I HA 0.375 4.545 4.170 -0.000 0.000 0.312 170 I C 0.074 176.191 176.117 -0.001 0.000 1.041 170 I CA -0.892 60.406 61.300 -0.002 0.000 1.053 170 I CB 0.747 38.748 38.000 0.002 0.000 1.248 170 I HN 0.631 nan 8.210 nan 0.000 0.471 171 L N 0.552 121.773 121.223 -0.002 0.000 3.608 171 L HA -0.126 4.214 4.340 -0.000 0.000 0.422 171 L C -0.906 175.963 176.870 -0.002 0.000 1.260 171 L CA -0.144 54.695 54.840 -0.001 0.000 0.889 171 L CB -1.717 40.343 42.059 0.001 0.000 1.821 171 L HN 0.523 nan 8.230 nan 0.000 0.884 172 V N -0.687 119.224 119.914 -0.004 0.000 2.555 172 V HA 0.316 4.436 4.120 -0.000 0.000 0.302 172 V C 0.339 176.430 176.094 -0.005 0.000 1.038 172 V CA -0.496 61.801 62.300 -0.004 0.000 0.887 172 V CB 2.035 33.854 31.823 -0.006 0.000 0.991 172 V HN 0.203 nan 8.190 nan 0.000 0.434 173 D N 3.912 124.310 120.400 -0.003 0.000 2.342 173 D HA 0.111 4.750 4.640 -0.000 0.000 0.260 173 D C 0.503 176.801 176.300 -0.004 0.000 1.278 173 D CA 0.014 54.013 54.000 -0.002 0.000 0.910 173 D CB 1.247 42.047 40.800 -0.000 0.000 1.079 173 D HN 0.402 nan 8.370 nan 0.000 0.496 174 V N 2.200 122.111 119.914 -0.006 0.000 3.006 174 V HA 0.305 4.425 4.120 -0.000 0.000 0.357 174 V C 1.929 178.020 176.094 -0.005 0.000 1.377 174 V CA -0.585 61.711 62.300 -0.007 0.000 1.198 174 V CB -0.207 31.607 31.823 -0.014 0.000 1.216 174 V HN 0.421 nan 8.190 nan 0.000 0.520 175 R N 1.287 121.785 120.500 -0.002 0.000 2.117 175 R HA -0.045 4.295 4.340 -0.000 0.000 0.243 175 R C 0.602 176.902 176.300 0.001 0.000 1.143 175 R CA 1.296 57.395 56.100 -0.001 0.000 0.968 175 R CB 0.200 30.500 30.300 0.001 0.000 0.863 175 R HN 0.431 nan 8.270 nan 0.000 0.444 176 K N 0.337 120.738 120.400 0.002 0.000 2.324 176 K HA 0.373 4.693 4.320 -0.000 0.000 0.253 176 K C -1.362 175.242 176.600 0.006 0.000 0.932 176 K CA -0.643 55.647 56.287 0.005 0.000 0.799 176 K CB 2.610 35.114 32.500 0.007 0.000 1.154 176 K HN -0.136 nan 8.250 nan 0.000 0.425 177 V N 1.362 121.282 119.914 0.009 0.000 2.962 177 V HA 0.293 4.413 4.120 -0.000 0.000 0.313 177 V C -1.362 174.742 176.094 0.018 0.000 1.099 177 V CA -0.762 61.544 62.300 0.011 0.000 0.971 177 V CB 2.580 34.407 31.823 0.006 0.000 1.028 177 V HN 0.779 nan 8.190 nan 0.000 0.430 178 D N 1.767 122.180 120.400 0.022 0.000 2.787 178 D HA 0.517 5.157 4.640 -0.000 0.000 0.246 178 D C 0.124 176.441 176.300 0.030 0.000 1.150 178 D CA -0.399 53.619 54.000 0.030 0.000 0.864 178 D CB 1.722 42.544 40.800 0.037 0.000 1.481 178 D HN 0.502 nan 8.370 nan 0.000 0.509 179 I N 0.722 121.310 120.570 0.029 0.000 4.147 179 I HA 0.344 4.514 4.170 -0.000 0.000 0.329 179 I C 0.097 176.214 176.117 0.000 0.000 1.424 179 I CA -0.504 60.812 61.300 0.028 0.000 1.127 179 I CB 0.408 38.438 38.000 0.050 0.000 1.128 179 I HN 0.204 nan 8.210 nan 0.000 0.417 180 S N 0.241 115.933 115.700 -0.013 0.000 2.603 180 S HA 0.704 5.174 4.470 -0.000 0.000 0.268 180 S C 0.132 174.671 174.600 -0.102 0.000 1.317 180 S CA 0.018 58.161 58.200 -0.095 0.000 1.012 180 S CB 1.817 64.998 63.200 -0.031 0.000 0.926 180 S HN 0.410 nan 8.310 nan 0.000 0.539 181 T N -0.112 114.308 114.554 -0.223 0.000 2.661 181 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 181 T C -2.607 172.016 174.700 -0.128 0.000 1.441 181 T CA -0.598 61.446 62.100 -0.093 0.000 0.999 181 T CB 1.312 70.170 68.868 -0.015 0.000 1.650 181 T HN 0.935 nan 8.240 nan 0.000 0.489 182 D N 1.546 121.953 120.400 0.011 0.000 2.375 182 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 182 D C -1.022 175.355 176.300 0.129 0.000 1.061 182 D CA -0.584 53.460 54.000 0.073 0.000 0.834 182 D CB 1.513 42.380 40.800 0.113 0.000 1.247 182 D HN 0.516 nan 8.370 nan 0.000 0.489 183 M N 2.559 122.289 119.600 0.217 0.000 2.142 183 M HA 0.193 4.673 4.480 -0.000 0.000 0.299 183 M C -0.815 175.687 176.300 0.338 0.000 0.960 183 M CA -0.929 54.597 55.300 0.377 0.000 0.920 183 M CB 1.764 34.751 32.600 0.646 0.000 1.541 183 M HN 0.246 nan 8.290 nan 0.000 0.429 184 L N 3.784 125.145 121.223 0.230 0.000 3.826 184 L HA -0.252 4.088 4.340 -0.000 0.000 0.566 184 L C 1.135 178.077 176.870 0.121 0.000 1.217 184 L CA 1.923 56.832 54.840 0.115 0.000 0.823 184 L CB -2.125 39.954 42.059 0.033 0.000 1.381 184 L HN 1.163 nan 8.230 nan 0.000 0.825 185 G N -0.559 108.304 108.800 0.106 0.000 2.609 185 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.235 185 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.235 185 G C 0.763 175.736 174.900 0.123 0.000 1.177 185 G CA 0.746 45.903 45.100 0.096 0.000 0.707 185 G HN 0.865 nan 8.290 nan 0.000 0.513 186 S N 0.751 116.546 115.700 0.158 0.000 2.608 186 S HA 0.490 4.960 4.470 -0.000 0.000 0.261 186 S C -0.070 174.637 174.600 0.178 0.000 1.314 186 S CA 0.143 58.443 58.200 0.166 0.000 0.992 186 S CB 0.528 63.841 63.200 0.188 0.000 0.935 186 S HN 0.711 nan 8.310 nan 0.000 0.564 187 H N 1.759 120.867 119.070 0.063 0.000 2.589 187 H HA 0.561 5.117 4.556 -0.000 0.000 0.335 187 H C -1.465 173.875 175.328 0.019 0.000 1.019 187 H CA -0.537 55.539 56.048 0.045 0.000 1.213 187 H CB 0.603 30.382 29.762 0.028 0.000 1.472 187 H HN 0.326 nan 8.280 nan 0.000 0.508 188 V N 4.351 123.936 119.914 -0.548 0.000 2.769 188 V HA 0.110 4.230 4.120 -0.000 0.000 0.312 188 V C 0.682 176.512 176.094 -0.440 0.000 1.058 188 V CA -0.754 61.333 62.300 -0.355 0.000 0.952 188 V CB 1.854 33.567 31.823 -0.184 0.000 1.019 188 V HN 0.748 nan 8.190 nan 0.000 0.445 189 D N 0.947 121.202 120.400 -0.242 0.000 2.277 189 D HA 0.035 4.674 4.640 -0.000 0.000 0.208 189 D C 0.445 176.643 176.300 -0.169 0.000 0.962 189 D CA 1.125 55.032 54.000 -0.154 0.000 0.865 189 D CB 0.405 41.142 40.800 -0.105 0.000 0.939 189 D HN 0.531 nan 8.370 nan 0.000 0.510 190 V N -3.254 116.508 119.914 -0.254 0.000 3.159 190 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 190 V C -2.791 173.169 176.094 -0.224 0.000 1.190 190 V CA -1.857 60.266 62.300 -0.295 0.000 1.037 190 V CB 2.809 34.242 31.823 -0.650 0.000 1.060 190 V HN -0.309 nan 8.190 nan 0.000 0.437 191 P HA 0.370 nan 4.420 nan 0.000 0.270 191 P C -0.797 176.652 177.300 0.248 0.000 1.754 191 P CA 0.012 63.172 63.100 0.099 0.000 1.202 191 P CB -0.588 31.185 31.700 0.122 0.000 1.592 192 F N -0.383 119.646 119.950 0.133 0.000 2.629 192 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 192 F C -1.182 174.698 175.800 0.134 0.000 1.081 192 F CA -1.874 56.174 58.000 0.080 0.000 0.954 192 F CB 1.131 40.149 39.000 0.029 0.000 1.337 192 F HN -0.100 nan 8.300 nan 0.000 0.474 193 Y N -1.053 119.444 120.300 0.329 0.000 2.670 193 Y HA 0.757 5.307 4.550 -0.000 0.000 0.334 193 Y C -2.023 173.908 175.900 0.053 0.000 1.185 193 Y CA -1.980 56.145 58.100 0.041 0.000 1.053 193 Y CB 1.167 39.610 38.460 -0.029 0.000 1.298 193 Y HN 0.534 nan 8.280 nan 0.000 0.459 194 V N 2.482 122.392 119.914 -0.007 0.000 2.385 194 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 194 V C 0.344 176.471 176.094 0.055 0.000 1.043 194 V CA -0.243 61.939 62.300 -0.197 0.000 0.906 194 V CB 0.554 32.024 31.823 -0.588 0.000 0.995 194 V HN 0.841 nan 8.190 nan 0.000 0.467 195 S N 3.450 119.214 115.700 0.106 0.000 2.645 195 S HA 0.678 5.148 4.470 -0.000 0.000 0.266 195 S C 0.476 175.038 174.600 -0.065 0.000 1.258 195 S CA -0.098 58.153 58.200 0.084 0.000 0.990 195 S CB 1.038 64.263 63.200 0.041 0.000 0.967 195 S HN 1.044 nan 8.310 nan 0.000 0.556 196 A N 1.803 124.540 122.820 -0.138 0.000 2.401 196 A HA 0.539 4.859 4.320 -0.000 0.000 0.259 196 A C -0.042 177.465 177.584 -0.128 0.000 1.103 196 A CA -0.072 51.872 52.037 -0.156 0.000 0.789 196 A CB 0.161 19.026 19.000 -0.225 0.000 1.035 196 A HN 0.659 nan 8.150 nan 0.000 0.491 197 T N 1.965 116.465 114.554 -0.090 0.000 2.985 197 T HA 0.537 4.887 4.350 -0.000 0.000 0.315 197 T C 0.249 174.973 174.700 0.041 0.000 1.001 197 T CA 0.302 62.371 62.100 -0.051 0.000 1.016 197 T CB 0.854 69.650 68.868 -0.121 0.000 0.993 197 T HN 1.206 nan 8.240 nan 0.000 0.454 198 A N 3.038 125.937 122.820 0.131 0.000 2.475 198 A HA 0.532 4.852 4.320 -0.000 0.000 0.239 198 A C 1.022 178.771 177.584 0.275 0.000 1.087 198 A CA -0.049 52.103 52.037 0.192 0.000 0.779 198 A CB -0.417 18.743 19.000 0.266 0.000 1.036 198 A HN 1.180 nan 8.150 nan 0.000 0.506 199 L N -0.477 120.863 121.223 0.196 0.000 3.597 199 L HA -0.260 4.080 4.340 -0.000 0.000 0.440 199 L C 1.198 178.226 176.870 0.263 0.000 1.277 199 L CA 0.084 55.033 54.840 0.182 0.000 0.852 199 L CB -2.704 39.383 42.059 0.047 0.000 1.708 199 L HN 0.804 nan 8.230 nan 0.000 0.885 200 C N -0.709 118.695 119.300 0.172 0.000 2.430 200 C HA -0.119 4.341 4.460 -0.000 0.000 0.288 200 C C 2.456 177.549 174.990 0.172 0.000 1.448 200 C CA 0.989 60.098 59.018 0.151 0.000 1.784 200 C CB -0.725 27.044 27.740 0.047 0.000 1.776 200 C HN 0.541 nan 8.230 nan 0.000 0.547 201 K N 0.545 121.023 120.400 0.131 0.000 2.439 201 K HA 0.068 4.387 4.320 -0.000 0.000 0.197 201 K C 1.742 178.409 176.600 0.111 0.000 1.041 201 K CA 0.504 56.852 56.287 0.101 0.000 0.970 201 K CB -0.103 32.433 32.500 0.060 0.000 0.773 201 K HN 0.550 nan 8.250 nan 0.000 0.479 202 L N -0.376 120.935 121.223 0.146 0.000 2.127 202 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 202 L C 2.174 179.112 176.870 0.114 0.000 1.089 202 L CA 1.573 56.441 54.840 0.047 0.000 0.757 202 L CB -0.406 41.574 42.059 -0.131 0.000 0.899 202 L HN 0.350 nan 8.230 nan 0.000 0.434 203 G N -1.609 107.372 108.800 0.302 0.000 2.645 203 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.207 203 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.207 203 G C 0.558 175.562 174.900 0.174 0.000 1.145 203 G CA -0.132 45.158 45.100 0.317 0.000 0.831 203 G HN 0.168 nan 8.290 nan 0.000 0.563 204 N N 1.179 119.964 118.700 0.142 0.000 3.091 204 N HA 0.330 5.069 4.740 -0.000 0.000 0.255 204 N C -1.540 174.011 175.510 0.069 0.000 1.204 204 N CA -2.191 50.910 53.050 0.085 0.000 0.990 204 N CB 1.905 40.432 38.487 0.067 0.000 1.260 204 N HN -0.008 nan 8.380 nan 0.000 0.502 205 P HA -0.163 nan 4.420 nan 0.000 0.216 205 P C 1.171 178.491 177.300 0.034 0.000 1.150 205 P CA 1.194 64.319 63.100 0.042 0.000 0.837 205 P CB 0.444 32.163 31.700 0.031 0.000 0.786 206 L N -0.999 120.242 121.223 0.030 0.000 2.179 206 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 206 L C 2.140 179.026 176.870 0.026 0.000 1.096 206 L CA 1.207 56.062 54.840 0.025 0.000 0.779 206 L CB -0.621 41.451 42.059 0.022 0.000 0.922 206 L HN -0.046 nan 8.230 nan 0.000 0.443 207 E N -0.457 119.761 120.200 0.029 0.000 2.508 207 E HA 0.176 4.526 4.350 -0.000 0.000 0.217 207 E C 1.362 177.978 176.600 0.027 0.000 0.896 207 E CA 0.709 57.124 56.400 0.025 0.000 1.118 207 E CB 0.667 30.381 29.700 0.022 0.000 1.133 207 E HN 0.296 nan 8.360 nan 0.000 0.526 208 G N 3.550 112.372 108.800 0.037 0.000 2.685 208 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.329 208 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.329 208 G C 0.847 175.761 174.900 0.024 0.000 1.271 208 G CA 0.965 46.090 45.100 0.042 0.000 1.003 208 G HN 0.359 nan 8.290 nan 0.000 0.549 209 E N 0.898 121.109 120.200 0.018 0.000 2.482 209 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 209 E C 2.205 178.798 176.600 -0.012 0.000 1.047 209 E CA 0.966 57.364 56.400 -0.003 0.000 0.869 209 E CB 0.058 29.759 29.700 0.002 0.000 0.836 209 E HN 0.607 nan 8.360 nan 0.000 0.520 210 K N 1.110 121.510 120.400 -0.000 0.000 2.025 210 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 210 K C 1.700 178.293 176.600 -0.013 0.000 1.049 210 K CA 1.318 57.602 56.287 -0.004 0.000 0.933 210 K CB 0.002 32.505 32.500 0.005 0.000 0.714 210 K HN -0.042 nan 8.250 nan 0.000 0.438 211 D N 0.396 120.793 120.400 -0.005 0.000 2.190 211 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 211 D C 1.754 178.039 176.300 -0.026 0.000 0.992 211 D CA 0.813 54.810 54.000 -0.005 0.000 0.854 211 D CB 0.006 40.812 40.800 0.011 0.000 0.936 211 D HN -0.063 nan 8.370 nan 0.000 0.462 212 V N 0.875 120.763 119.914 -0.044 0.000 2.270 212 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 212 V C 2.552 178.584 176.094 -0.104 0.000 1.043 212 V CA 1.704 63.953 62.300 -0.085 0.000 1.014 212 V CB -0.933 30.827 31.823 -0.105 0.000 0.645 212 V HN 0.190 nan 8.190 nan 0.000 0.447 213 A N -0.072 122.697 122.820 -0.085 0.000 1.948 213 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 213 A C 2.375 179.914 177.584 -0.076 0.000 1.177 213 A CA 2.161 54.146 52.037 -0.087 0.000 0.636 213 A CB -0.504 18.461 19.000 -0.058 0.000 0.815 213 A HN 0.525 nan 8.150 nan 0.000 0.449 214 R N -1.242 119.226 120.500 -0.053 0.000 2.082 214 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 214 R C 2.540 178.815 176.300 -0.040 0.000 1.140 214 R CA 1.255 57.334 56.100 -0.036 0.000 0.920 214 R CB -0.977 29.313 30.300 -0.018 0.000 0.828 214 R HN 0.506 nan 8.270 nan 0.000 0.430 215 G N 0.515 109.293 108.800 -0.038 0.000 2.503 215 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.221 215 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.221 215 G C 1.492 176.358 174.900 -0.057 0.000 1.131 215 G CA 1.260 46.341 45.100 -0.032 0.000 0.756 215 G HN 0.400 nan 8.290 nan 0.000 0.572 216 C N -0.041 119.197 119.300 -0.104 0.000 2.435 216 C HA 0.243 4.703 4.460 -0.000 0.000 0.279 216 C C 2.821 177.747 174.990 -0.107 0.000 1.321 216 C CA 0.908 59.843 59.018 -0.139 0.000 1.752 216 C CB -0.661 26.960 27.740 -0.198 0.000 1.959 216 C HN 0.534 nan 8.230 nan 0.000 0.500 217 G N -0.504 108.247 108.800 -0.082 0.000 3.228 217 G HA2 0.119 4.079 3.960 -0.000 0.000 0.245 217 G HA3 0.119 4.079 3.960 -0.000 0.000 0.245 217 G C 1.211 176.087 174.900 -0.041 0.000 1.051 217 G CA 0.242 45.302 45.100 -0.066 0.000 0.809 217 G HN 0.709 nan 8.290 nan 0.000 0.531 218 Q N -0.143 119.639 119.800 -0.030 0.000 2.424 218 Q HA 0.348 4.688 4.340 -0.000 0.000 0.204 218 Q C 1.193 177.189 176.000 -0.007 0.000 0.933 218 Q CA 0.536 56.330 55.803 -0.015 0.000 0.929 218 Q CB 0.500 29.233 28.738 -0.008 0.000 1.037 218 Q HN 0.211 nan 8.270 nan 0.000 0.511 219 G N 0.152 108.947 108.800 -0.007 0.000 2.753 219 G HA2 0.363 4.323 3.960 -0.000 0.000 0.285 219 G HA3 0.363 4.323 3.960 -0.000 0.000 0.285 219 G C 0.650 175.547 174.900 -0.003 0.000 1.344 219 G CA -0.238 44.863 45.100 0.002 0.000 1.050 219 G HN 0.049 nan 8.290 nan 0.000 0.532 220 V N -1.000 118.915 119.914 0.002 0.000 2.667 220 V HA 0.066 4.186 4.120 -0.000 0.000 0.252 220 V C 1.194 177.284 176.094 -0.006 0.000 1.065 220 V CA 1.321 63.621 62.300 0.001 0.000 1.083 220 V CB -1.198 30.631 31.823 0.009 0.000 0.692 220 V HN 0.473 nan 8.190 nan 0.000 0.468 221 T N 1.326 115.875 114.554 -0.008 0.000 2.795 221 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 221 T C -0.373 174.291 174.700 -0.061 0.000 0.980 221 T CA -0.388 61.694 62.100 -0.031 0.000 1.012 221 T CB 1.760 70.618 68.868 -0.016 0.000 0.936 221 T HN 0.252 nan 8.240 nan 0.000 0.457 222 K N 2.155 122.499 120.400 -0.094 0.000 2.274 222 K HA 0.666 4.986 4.320 -0.000 0.000 0.262 222 K C -1.102 175.380 176.600 -0.195 0.000 0.961 222 K CA -0.541 55.673 56.287 -0.122 0.000 0.833 222 K CB 1.573 34.018 32.500 -0.091 0.000 1.102 222 K HN 0.331 nan 8.250 nan 0.000 0.436 223 V N 5.043 124.818 119.914 -0.231 0.000 2.680 223 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 223 V C -2.326 173.553 176.094 -0.357 0.000 1.052 223 V CA -2.404 59.706 62.300 -0.316 0.000 0.908 223 V CB 1.889 33.525 31.823 -0.310 0.000 1.001 223 V HN 0.672 nan 8.190 nan 0.000 0.431 224 P HA 0.159 nan 4.420 nan 0.000 0.269 224 P C -1.139 175.833 177.300 -0.548 0.000 1.209 224 P CA -0.082 62.583 63.100 -0.724 0.000 0.776 224 P CB 0.293 31.186 31.700 -1.346 0.000 0.876 225 Q N 2.834 122.331 119.800 -0.504 0.000 2.327 225 Q HA 0.498 4.838 4.340 -0.000 0.000 0.270 225 Q C -1.139 174.708 176.000 -0.256 0.000 1.022 225 Q CA -0.653 54.956 55.803 -0.323 0.000 0.773 225 Q CB 0.968 29.559 28.738 -0.246 0.000 1.251 225 Q HN 0.352 nan 8.270 nan 0.000 0.457 226 M N 5.321 124.806 119.600 -0.191 0.000 2.180 226 M HA 0.411 4.891 4.480 -0.000 0.000 0.358 226 M C -1.249 174.953 176.300 -0.164 0.000 1.233 226 M CA -0.374 54.824 55.300 -0.171 0.000 1.114 226 M CB 0.630 33.040 32.600 -0.317 0.000 1.594 226 M HN 0.686 nan 8.290 nan 0.000 0.467 227 I N 3.279 123.751 120.570 -0.163 0.000 2.355 227 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 227 I C 0.087 175.950 176.117 -0.424 0.000 0.999 227 I CA -0.642 60.550 61.300 -0.179 0.000 1.163 227 I CB 1.602 39.624 38.000 0.036 0.000 1.316 227 I HN 0.571 nan 8.210 nan 0.000 0.454 228 S N 3.690 119.235 115.700 -0.258 0.000 2.498 228 S HA 0.049 4.519 4.470 -0.000 0.000 0.281 228 S C 1.411 175.874 174.600 -0.227 0.000 1.265 228 S CA -0.301 57.752 58.200 -0.246 0.000 1.071 228 S CB 0.495 63.653 63.200 -0.071 0.000 0.894 228 S HN 0.726 nan 8.310 nan 0.000 0.491 229 T N 5.534 119.895 114.554 -0.321 0.000 2.869 229 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 229 T C 0.899 175.701 174.700 0.170 0.000 1.082 229 T CA 1.118 63.199 62.100 -0.032 0.000 1.123 229 T CB -0.144 68.795 68.868 0.119 0.000 0.856 229 T HN 0.437 nan 8.240 nan 0.000 0.499 230 L N 0.509 121.830 121.223 0.164 0.000 2.872 230 L HA 0.509 4.849 4.340 -0.000 0.000 0.245 230 L C 0.942 177.895 176.870 0.137 0.000 1.211 230 L CA -0.783 54.174 54.840 0.194 0.000 1.013 230 L CB -1.164 41.029 42.059 0.225 0.000 1.326 230 L HN 0.075 nan 8.230 nan 0.000 0.525 231 A N -0.757 122.127 122.820 0.107 0.000 2.531 231 A HA 0.224 4.544 4.320 -0.000 0.000 0.236 231 A C 1.508 179.148 177.584 0.093 0.000 1.062 231 A CA 0.574 52.663 52.037 0.087 0.000 0.760 231 A CB 0.272 19.324 19.000 0.087 0.000 0.995 231 A HN 0.379 nan 8.150 nan 0.000 0.501 232 S N 0.368 116.115 115.700 0.078 0.000 2.402 232 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 232 S C 0.768 175.404 174.600 0.060 0.000 1.021 232 S CA 0.793 59.033 58.200 0.066 0.000 0.974 232 S CB -0.377 62.859 63.200 0.060 0.000 0.800 232 S HN 0.771 nan 8.310 nan 0.000 0.484 233 C N 1.849 121.184 119.300 0.058 0.000 2.354 233 C HA 0.722 5.182 4.460 -0.000 0.000 0.381 233 C C 0.994 176.022 174.990 0.065 0.000 1.240 233 C CA -1.167 57.882 59.018 0.051 0.000 2.089 233 C CB 1.206 28.970 27.740 0.041 0.000 2.234 233 C HN 0.538 nan 8.230 nan 0.000 0.544 234 S N 1.139 116.872 115.700 0.056 0.000 2.617 234 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 234 S C -1.925 172.713 174.600 0.063 0.000 1.189 234 S CA -0.805 57.431 58.200 0.062 0.000 1.036 234 S CB 1.139 64.361 63.200 0.037 0.000 1.014 234 S HN 0.572 nan 8.310 nan 0.000 0.522 235 P HA -0.251 nan 4.420 nan 0.000 0.216 235 P C 1.522 178.836 177.300 0.023 0.000 1.167 235 P CA 1.761 64.898 63.100 0.061 0.000 0.914 235 P CB -0.171 31.497 31.700 -0.053 0.000 0.793 236 E N 1.040 121.239 120.200 -0.001 0.000 2.070 236 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 236 E C 1.789 178.391 176.600 0.004 0.000 1.004 236 E CA 1.555 57.951 56.400 -0.006 0.000 0.805 236 E CB -1.311 28.381 29.700 -0.013 0.000 0.744 236 E HN 0.511 nan 8.360 nan 0.000 0.451 237 E N 0.926 121.133 120.200 0.011 0.000 2.153 237 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 237 E C 2.418 179.024 176.600 0.010 0.000 0.988 237 E CA 1.086 57.492 56.400 0.011 0.000 0.811 237 E CB -0.443 29.265 29.700 0.015 0.000 0.746 237 E HN 0.329 nan 8.360 nan 0.000 0.466 238 I N 0.778 121.359 120.570 0.018 0.000 2.130 238 I HA -0.216 3.954 4.170 -0.000 0.000 0.234 238 I C 2.246 178.365 176.117 0.003 0.000 1.067 238 I CA 0.696 62.005 61.300 0.015 0.000 1.339 238 I CB -0.291 37.728 38.000 0.033 0.000 1.073 238 I HN -0.031 nan 8.210 nan 0.000 0.405 239 I N 1.165 121.740 120.570 0.008 0.000 2.145 239 I HA -0.360 3.810 4.170 -0.000 0.000 0.244 239 I C 2.671 178.782 176.117 -0.011 0.000 1.075 239 I CA 1.900 63.199 61.300 -0.003 0.000 1.332 239 I CB -0.727 37.272 38.000 -0.003 0.000 1.033 239 I HN 0.381 nan 8.210 nan 0.000 0.410 240 E N 1.067 121.263 120.200 -0.007 0.000 2.085 240 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 240 E C 2.223 178.817 176.600 -0.010 0.000 0.994 240 E CA 1.439 57.834 56.400 -0.009 0.000 0.801 240 E CB -0.234 29.462 29.700 -0.006 0.000 0.743 240 E HN 0.467 nan 8.360 nan 0.000 0.453 241 A N 1.482 124.297 122.820 -0.009 0.000 2.076 241 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 241 A C 1.455 179.028 177.584 -0.020 0.000 1.160 241 A CA 0.959 52.989 52.037 -0.011 0.000 0.653 241 A CB -0.761 18.234 19.000 -0.009 0.000 0.801 241 A HN 0.434 nan 8.150 nan 0.000 0.455 242 A N 0.361 123.165 122.820 -0.027 0.000 2.566 242 A HA 0.367 4.687 4.320 -0.000 0.000 0.245 242 A C -0.998 176.568 177.584 -0.030 0.000 1.056 242 A CA -0.352 51.662 52.037 -0.038 0.000 0.757 242 A CB -0.032 18.941 19.000 -0.045 0.000 0.979 242 A HN 0.277 nan 8.150 nan 0.000 0.508 243 P HA 0.060 nan 4.420 nan 0.000 0.236 243 P C 0.012 177.298 177.300 -0.024 0.000 1.177 243 P CA 0.700 63.787 63.100 -0.023 0.000 0.773 243 P CB 0.376 32.064 31.700 -0.020 0.000 0.878 244 S N -0.958 114.723 115.700 -0.031 0.000 2.715 244 S HA 0.316 4.786 4.470 -0.000 0.000 0.307 244 S C 0.060 174.642 174.600 -0.030 0.000 1.119 244 S CA -0.461 57.722 58.200 -0.029 0.000 0.937 244 S CB 1.543 64.723 63.200 -0.033 0.000 1.150 244 S HN -0.163 nan 8.310 nan 0.000 0.521 245 D N -0.798 119.587 120.400 -0.025 0.000 2.433 245 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 245 D C 1.197 177.484 176.300 -0.021 0.000 1.114 245 D CA 0.246 54.233 54.000 -0.021 0.000 0.837 245 D CB 0.213 41.005 40.800 -0.014 0.000 0.984 245 D HN 0.310 nan 8.370 nan 0.000 0.505 246 K N 0.193 120.579 120.400 -0.025 0.000 2.361 246 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 246 K C 0.388 176.961 176.600 -0.045 0.000 1.039 246 K CA 0.091 56.364 56.287 -0.022 0.000 1.001 246 K CB 0.302 32.792 32.500 -0.016 0.000 0.795 246 K HN 0.356 nan 8.250 nan 0.000 0.495 247 Q N 1.842 121.603 119.800 -0.066 0.000 2.332 247 Q HA 0.181 4.520 4.340 -0.000 0.000 0.263 247 Q C -0.036 175.884 176.000 -0.132 0.000 0.979 247 Q CA -0.250 55.486 55.803 -0.111 0.000 0.885 247 Q CB 0.737 29.401 28.738 -0.123 0.000 1.218 247 Q HN 0.211 nan 8.270 nan 0.000 0.405 248 I N -0.472 119.973 120.570 -0.209 0.000 2.566 248 I HA 0.412 4.582 4.170 -0.000 0.000 0.303 248 I C -0.988 174.914 176.117 -0.359 0.000 0.983 248 I CA -0.879 60.274 61.300 -0.245 0.000 1.235 248 I CB 1.777 39.648 38.000 -0.214 0.000 1.386 248 I HN 0.674 nan 8.210 nan 0.000 0.494 249 Q N 4.458 124.113 119.800 -0.241 0.000 2.375 249 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 249 Q C -1.920 174.098 176.000 0.029 0.000 1.074 249 Q CA -0.508 55.191 55.803 -0.172 0.000 0.808 249 Q CB 2.375 31.082 28.738 -0.053 0.000 1.327 249 Q HN 0.579 nan 8.270 nan 0.000 0.441 250 W N 1.476 122.742 121.300 -0.057 0.000 2.844 250 W HA 0.374 5.034 4.660 -0.000 0.000 0.340 250 W C -1.026 175.504 176.519 0.020 0.000 1.093 250 W CA -1.155 56.177 57.345 -0.022 0.000 1.212 250 W CB 0.829 30.220 29.460 -0.115 0.000 1.422 250 W HN 0.588 nan 8.180 nan 0.000 0.515 251 Y N 2.915 123.337 120.300 0.203 0.000 2.330 251 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 251 Y C 0.137 176.083 175.900 0.077 0.000 1.036 251 Y CA -0.706 57.448 58.100 0.090 0.000 1.125 251 Y CB 1.207 39.703 38.460 0.060 0.000 1.194 251 Y HN 0.350 nan 8.280 nan 0.000 0.469 252 Q N 5.916 125.351 119.800 -0.609 0.000 2.340 252 Q HA 0.375 4.715 4.340 -0.000 0.000 0.259 252 Q C -2.269 173.414 176.000 -0.527 0.000 0.964 252 Q CA -0.666 54.889 55.803 -0.412 0.000 0.900 252 Q CB 1.459 29.966 28.738 -0.386 0.000 1.228 252 Q HN 0.704 nan 8.270 nan 0.000 0.449 253 L N 5.155 126.253 121.223 -0.209 0.000 2.264 253 L HA 0.451 4.790 4.340 -0.000 0.000 0.289 253 L C -1.528 175.292 176.870 -0.083 0.000 1.044 253 L CA -0.344 54.453 54.840 -0.072 0.000 0.807 253 L CB 0.353 42.452 42.059 0.068 0.000 1.192 253 L HN 0.674 nan 8.230 nan 0.000 0.425 254 Y N 4.236 124.582 120.300 0.078 0.000 2.341 254 Y HA 0.361 4.911 4.550 -0.000 0.000 0.340 254 Y C 0.151 176.108 175.900 0.096 0.000 0.997 254 Y CA -0.541 57.609 58.100 0.084 0.000 1.149 254 Y CB 1.668 40.192 38.460 0.107 0.000 1.171 254 Y HN 0.431 nan 8.280 nan 0.000 0.494 255 V N 5.151 125.208 119.914 0.238 0.000 2.521 255 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 255 V C 0.045 176.223 176.094 0.140 0.000 1.034 255 V CA -0.476 61.916 62.300 0.153 0.000 1.045 255 V CB 0.221 32.102 31.823 0.096 0.000 0.974 255 V HN 0.885 nan 8.190 nan 0.000 0.480 256 N N 4.134 122.902 118.700 0.114 0.000 2.482 256 N HA 0.193 4.932 4.740 -0.000 0.000 0.260 256 N C 1.360 176.903 175.510 0.054 0.000 1.236 256 N CA 0.479 53.579 53.050 0.084 0.000 0.938 256 N CB 1.271 39.781 38.487 0.038 0.000 1.128 256 N HN 0.892 nan 8.380 nan 0.000 0.448 257 S N 0.282 116.009 115.700 0.045 0.000 2.382 257 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 257 S C 0.492 175.102 174.600 0.016 0.000 1.027 257 S CA 0.770 58.988 58.200 0.029 0.000 0.991 257 S CB -0.077 63.139 63.200 0.027 0.000 0.823 257 S HN 0.667 nan 8.310 nan 0.000 0.469 258 D N 1.681 122.084 120.400 0.005 0.000 2.393 258 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 258 D C 0.731 177.035 176.300 0.006 0.000 1.192 258 D CA -0.383 53.616 54.000 -0.002 0.000 0.882 258 D CB 0.399 41.188 40.800 -0.018 0.000 1.038 258 D HN 0.032 nan 8.370 nan 0.000 0.499 259 R N 3.297 123.804 120.500 0.012 0.000 2.339 259 R HA -0.088 4.252 4.340 -0.000 0.000 0.199 259 R C 1.653 177.960 176.300 0.012 0.000 1.018 259 R CA 0.254 56.364 56.100 0.017 0.000 1.036 259 R CB -0.045 30.266 30.300 0.019 0.000 0.899 259 R HN 0.494 nan 8.270 nan 0.000 0.473 260 K N 1.333 121.736 120.400 0.005 0.000 2.167 260 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 260 K C 1.887 178.488 176.600 0.001 0.000 1.052 260 K CA 0.630 56.918 56.287 0.001 0.000 0.956 260 K CB 0.056 32.554 32.500 -0.005 0.000 0.735 260 K HN 0.039 nan 8.250 nan 0.000 0.451 261 I N 1.536 122.105 120.570 -0.001 0.000 2.286 261 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 261 I C 1.514 177.642 176.117 0.018 0.000 1.115 261 I CA 1.405 62.705 61.300 -0.001 0.000 1.392 261 I CB -0.321 37.671 38.000 -0.012 0.000 1.065 261 I HN 0.230 nan 8.210 nan 0.000 0.418 262 T N -0.856 113.717 114.554 0.031 0.000 3.113 262 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 262 T C 1.165 175.883 174.700 0.030 0.000 1.131 262 T CA 0.754 62.883 62.100 0.048 0.000 1.074 262 T CB -0.120 68.785 68.868 0.061 0.000 0.944 262 T HN 0.312 nan 8.240 nan 0.000 0.516 263 D N 1.191 121.600 120.400 0.016 0.000 2.146 263 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 263 D C 1.816 178.115 176.300 -0.002 0.000 0.973 263 D CA 0.640 54.644 54.000 0.007 0.000 0.860 263 D CB 0.146 40.950 40.800 0.005 0.000 1.015 263 D HN 0.081 nan 8.370 nan 0.000 0.465 264 D N 0.401 120.798 120.400 -0.005 0.000 2.116 264 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 264 D C 2.073 178.358 176.300 -0.025 0.000 0.998 264 D CA 0.539 54.530 54.000 -0.015 0.000 0.836 264 D CB -0.435 40.356 40.800 -0.014 0.000 0.951 264 D HN 0.142 nan 8.370 nan 0.000 0.449 265 L N 0.933 122.146 121.223 -0.016 0.000 1.970 265 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 265 L C 2.420 179.249 176.870 -0.069 0.000 1.071 265 L CA 1.444 56.265 54.840 -0.032 0.000 0.751 265 L CB -0.733 41.345 42.059 0.032 0.000 0.889 265 L HN -0.099 nan 8.230 nan 0.000 0.432 266 V N -0.421 119.480 119.914 -0.022 0.000 2.287 266 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 266 V C 2.621 178.687 176.094 -0.048 0.000 1.053 266 V CA 2.253 64.539 62.300 -0.023 0.000 1.027 266 V CB -0.685 31.145 31.823 0.011 0.000 0.646 266 V HN 0.446 nan 8.190 nan 0.000 0.447 267 K N 0.466 120.843 120.400 -0.038 0.000 2.002 267 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 267 K C 2.187 178.752 176.600 -0.059 0.000 1.048 267 K CA 1.708 57.972 56.287 -0.038 0.000 0.930 267 K CB -0.456 32.028 32.500 -0.027 0.000 0.714 267 K HN 0.450 nan 8.250 nan 0.000 0.438 268 N N 1.156 119.810 118.700 -0.075 0.000 2.348 268 N HA -0.139 4.600 4.740 -0.000 0.000 0.185 268 N C 1.541 176.967 175.510 -0.139 0.000 1.019 268 N CA 1.700 54.693 53.050 -0.095 0.000 0.880 268 N CB 0.082 38.516 38.487 -0.089 0.000 0.965 268 N HN 0.182 nan 8.380 nan 0.000 0.437 269 V N -1.909 117.893 119.914 -0.187 0.000 2.535 269 V HA 0.074 4.194 4.120 -0.000 0.000 0.246 269 V C 1.896 177.933 176.094 -0.095 0.000 1.045 269 V CA 1.102 63.267 62.300 -0.224 0.000 1.058 269 V CB -0.673 30.883 31.823 -0.444 0.000 0.689 269 V HN 0.077 nan 8.190 nan 0.000 0.461 270 E N 0.900 121.066 120.200 -0.057 0.000 2.150 270 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 270 E C 2.093 178.680 176.600 -0.023 0.000 0.985 270 E CA 1.308 57.695 56.400 -0.022 0.000 0.814 270 E CB -0.215 29.478 29.700 -0.013 0.000 0.752 270 E HN 0.647 nan 8.360 nan 0.000 0.466 271 K N 0.760 121.139 120.400 -0.034 0.000 2.504 271 K HA -0.053 4.267 4.320 -0.000 0.000 0.195 271 K C 1.272 177.855 176.600 -0.028 0.000 1.036 271 K CA 0.423 56.694 56.287 -0.027 0.000 0.984 271 K CB 0.195 32.677 32.500 -0.030 0.000 0.788 271 K HN 0.113 nan 8.250 nan 0.000 0.488 272 L N -1.006 120.195 121.223 -0.036 0.000 2.616 272 L HA 0.250 4.590 4.340 -0.000 0.000 0.229 272 L C 0.836 177.698 176.870 -0.012 0.000 1.110 272 L CA 0.270 55.092 54.840 -0.031 0.000 0.884 272 L CB 0.836 42.865 42.059 -0.049 0.000 1.115 272 L HN 0.314 nan 8.230 nan 0.000 0.481 273 G N 1.297 110.095 108.800 -0.003 0.000 2.165 273 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 273 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 273 G C 0.181 175.104 174.900 0.038 0.000 1.035 273 G CA 0.072 45.181 45.100 0.015 0.000 0.744 273 G HN 0.199 nan 8.290 nan 0.000 0.501 274 V N -2.588 117.360 119.914 0.057 0.000 2.775 274 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 274 V C 1.200 177.386 176.094 0.153 0.000 1.062 274 V CA 0.153 62.527 62.300 0.123 0.000 1.063 274 V CB 1.443 33.364 31.823 0.163 0.000 0.994 274 V HN 0.166 nan 8.190 nan 0.000 0.483 275 K N 2.508 123.062 120.400 0.258 0.000 2.404 275 K HA 0.680 5.000 4.320 -0.000 0.000 0.194 275 K C 0.306 177.026 176.600 0.201 0.000 1.023 275 K CA 0.928 57.366 56.287 0.251 0.000 1.094 275 K CB 0.676 33.347 32.500 0.284 0.000 0.841 275 K HN 1.121 nan 8.250 nan 0.000 0.523 276 A N 0.004 122.950 122.820 0.210 0.000 2.544 276 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 276 A C -1.928 175.710 177.584 0.090 0.000 1.055 276 A CA -0.858 51.183 52.037 0.007 0.000 0.651 276 A CB 0.776 19.583 19.000 -0.321 0.000 1.296 276 A HN 0.054 nan 8.150 nan 0.000 0.431 277 L N 0.679 121.874 121.223 -0.046 0.000 2.325 277 L HA 0.564 4.903 4.340 -0.000 0.000 0.281 277 L C -1.403 175.372 176.870 -0.158 0.000 1.004 277 L CA -0.233 54.617 54.840 0.017 0.000 0.823 277 L CB 1.387 43.449 42.059 0.004 0.000 1.236 277 L HN 0.620 nan 8.230 nan 0.000 0.415 278 F N 2.980 122.809 119.950 -0.201 0.000 2.371 278 F HA 0.312 4.839 4.527 -0.000 0.000 0.363 278 F C 0.249 175.937 175.800 -0.187 0.000 1.122 278 F CA -0.518 57.332 58.000 -0.249 0.000 1.129 278 F CB 1.467 40.283 39.000 -0.306 0.000 1.173 278 F HN 0.040 nan 8.300 nan 0.000 0.489 279 V N 3.780 123.655 119.914 -0.065 0.000 2.389 279 V HA 0.161 4.281 4.120 -0.000 0.000 0.264 279 V C 0.231 176.301 176.094 -0.039 0.000 1.049 279 V CA -0.550 61.721 62.300 -0.048 0.000 0.932 279 V CB 0.657 32.448 31.823 -0.054 0.000 1.011 279 V HN 0.692 nan 8.190 nan 0.000 0.475 280 T N 4.808 119.328 114.554 -0.057 0.000 2.779 280 T HA 0.218 4.567 4.350 -0.000 0.000 0.296 280 T C 0.932 175.686 174.700 0.089 0.000 0.938 280 T CA -0.154 61.944 62.100 -0.004 0.000 1.119 280 T CB 1.148 69.965 68.868 -0.084 0.000 0.891 280 T HN 0.711 nan 8.240 nan 0.000 0.526 281 V N -0.023 119.927 119.914 0.060 0.000 3.528 281 V HA 0.220 4.340 4.120 -0.000 0.000 0.294 281 V C 1.039 177.166 176.094 0.054 0.000 1.404 281 V CA -0.091 62.221 62.300 0.021 0.000 1.065 281 V CB -0.110 31.660 31.823 -0.089 0.000 0.904 281 V HN 0.765 nan 8.190 nan 0.000 0.435 282 D N 1.198 121.678 120.400 0.133 0.000 2.368 282 D HA 0.377 5.017 4.640 -0.000 0.000 0.218 282 D C 0.912 177.248 176.300 0.061 0.000 1.112 282 D CA 0.646 54.712 54.000 0.110 0.000 0.834 282 D CB 0.590 41.489 40.800 0.164 0.000 0.953 282 D HN 0.527 nan 8.370 nan 0.000 0.505 283 A N 1.213 124.077 122.820 0.073 0.000 2.956 283 A HA 0.376 4.696 4.320 -0.000 0.000 0.294 283 A C -1.542 175.999 177.584 -0.071 0.000 0.993 283 A CA -0.765 51.241 52.037 -0.052 0.000 1.032 283 A CB 0.515 19.452 19.000 -0.105 0.000 1.129 283 A HN 0.002 nan 8.150 nan 0.000 0.505 284 P HA -0.059 nan 4.420 nan 0.000 0.222 284 P C 0.651 177.912 177.300 -0.065 0.000 1.147 284 P CA 1.368 64.442 63.100 -0.044 0.000 0.790 284 P CB 0.321 32.004 31.700 -0.030 0.000 0.780 285 S N -1.200 114.454 115.700 -0.076 0.000 2.549 285 S HA 0.512 4.982 4.470 -0.000 0.000 0.280 285 S C -1.176 173.356 174.600 -0.112 0.000 1.109 285 S CA -0.897 57.255 58.200 -0.080 0.000 0.905 285 S CB 0.781 63.949 63.200 -0.052 0.000 1.081 285 S HN -0.092 nan 8.310 nan 0.000 0.477 286 L N 4.259 125.408 121.223 -0.122 0.000 2.319 286 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 286 L C 0.904 177.703 176.870 -0.119 0.000 1.099 286 L CA 0.310 55.062 54.840 -0.147 0.000 0.828 286 L CB 0.438 42.408 42.059 -0.148 0.000 1.150 286 L HN 0.812 nan 8.230 nan 0.000 0.442 287 G N 3.461 112.179 108.800 -0.136 0.000 2.594 287 G HA2 0.130 4.089 3.960 -0.000 0.000 0.243 287 G HA3 0.130 4.089 3.960 -0.000 0.000 0.243 287 G C -0.636 174.212 174.900 -0.086 0.000 1.229 287 G CA -0.430 44.611 45.100 -0.098 0.000 0.843 287 G HN 0.761 nan 8.290 nan 0.000 0.578 288 Q N 0.492 120.253 119.800 -0.065 0.000 2.421 288 Q HA 0.269 4.609 4.340 -0.000 0.000 0.242 288 Q C -0.109 175.848 176.000 -0.071 0.000 1.024 288 Q CA -0.399 55.369 55.803 -0.058 0.000 0.891 288 Q CB 0.336 29.052 28.738 -0.036 0.000 1.222 288 Q HN 0.439 nan 8.270 nan 0.000 0.483 289 R N 3.727 124.175 120.500 -0.087 0.000 2.369 289 R HA 0.103 4.443 4.340 -0.000 0.000 0.310 289 R C 0.197 176.430 176.300 -0.111 0.000 1.141 289 R CA -0.156 55.880 56.100 -0.107 0.000 1.116 289 R CB 0.643 30.870 30.300 -0.122 0.000 1.135 289 R HN 0.762 nan 8.270 nan 0.000 0.529 290 E N 1.471 121.607 120.200 -0.106 0.000 2.267 290 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 290 E C 1.045 177.560 176.600 -0.142 0.000 0.998 290 E CA 1.183 57.510 56.400 -0.121 0.000 0.830 290 E CB 0.217 29.867 29.700 -0.083 0.000 0.751 290 E HN 0.370 nan 8.360 nan 0.000 0.491 291 K N 0.690 121.018 120.400 -0.120 0.000 2.025 291 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 291 K C 1.649 178.181 176.600 -0.113 0.000 1.049 291 K CA 1.427 57.651 56.287 -0.105 0.000 0.933 291 K CB 0.058 32.490 32.500 -0.114 0.000 0.714 291 K HN -0.014 nan 8.250 nan 0.000 0.438 292 D N 0.574 120.905 120.400 -0.115 0.000 2.095 292 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 292 D C 1.853 178.054 176.300 -0.165 0.000 0.990 292 D CA 1.549 55.492 54.000 -0.095 0.000 0.836 292 D CB -0.091 40.673 40.800 -0.059 0.000 0.979 292 D HN 0.083 nan 8.370 nan 0.000 0.447 293 M N 0.220 119.676 119.600 -0.241 0.000 2.108 293 M HA -0.262 4.218 4.480 -0.000 0.000 0.257 293 M C 2.075 177.911 176.300 -0.775 0.000 1.071 293 M CA 1.621 56.626 55.300 -0.492 0.000 1.093 293 M CB -0.491 31.830 32.600 -0.465 0.000 1.345 293 M HN -0.002 nan 8.290 nan 0.000 0.403 294 K N 1.732 121.846 120.400 -0.476 0.000 1.963 294 K HA -0.170 4.150 4.320 -0.000 0.000 0.216 294 K C 1.918 178.398 176.600 -0.199 0.000 1.045 294 K CA 1.636 57.711 56.287 -0.354 0.000 0.954 294 K CB -0.800 31.595 32.500 -0.176 0.000 0.732 294 K HN 0.355 nan 8.250 nan 0.000 0.442 295 L N 0.718 121.879 121.223 -0.104 0.000 2.103 295 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 295 L C 2.228 179.090 176.870 -0.013 0.000 1.080 295 L CA 1.960 56.781 54.840 -0.031 0.000 0.764 295 L CB -0.380 41.674 42.059 -0.008 0.000 0.890 295 L HN 0.328 nan 8.230 nan 0.000 0.435 296 K N -0.905 119.457 120.400 -0.064 0.000 2.555 296 K HA -0.073 4.246 4.320 -0.000 0.000 0.193 296 K C 1.141 177.882 176.600 0.235 0.000 1.032 296 K CA 0.201 56.505 56.287 0.028 0.000 1.004 296 K CB -0.019 32.472 32.500 -0.015 0.000 0.804 296 K HN 0.334 nan 8.250 nan 0.000 0.496 297 F N 1.041 120.992 119.950 0.003 0.000 2.811 297 F HA 0.156 4.682 4.527 -0.000 0.000 0.301 297 F C 1.300 177.101 175.800 0.002 0.000 1.151 297 F CA -0.548 57.453 58.000 0.002 0.000 1.412 297 F CB -0.966 38.037 39.000 0.004 0.000 1.113 297 F HN -0.067 nan 8.300 nan 0.000 0.579 298 S N 1.336 117.151 115.700 0.191 0.000 2.887 298 S HA 0.351 4.821 4.470 -0.000 0.000 0.337 298 S C 0.644 175.289 174.600 0.075 0.000 1.209 298 S CA 0.823 59.085 58.200 0.102 0.000 1.186 298 S CB -1.096 nan 63.200 nan 0.000 0.925 298 S HN 0.534 nan 8.310 nan 0.000 0.522 313 E N 1.953 122.157 120.200 0.007 0.000 2.790 313 E HA -0.351 3.999 4.350 -0.000 0.000 0.259 313 E C 0.857 177.462 176.600 0.008 0.000 1.064 313 E CA 2.621 59.027 56.400 0.010 0.000 1.581 313 E CB -0.314 29.394 29.700 0.012 0.000 1.438 313 E HN 0.967 nan 8.360 nan 0.000 0.414 314 E N -1.927 118.276 120.200 0.005 0.000 2.493 314 E HA -0.099 4.251 4.350 -0.000 0.000 0.324 314 E C -1.548 175.055 176.600 0.005 0.000 0.983 314 E CA 0.436 56.839 56.400 0.004 0.000 0.972 314 E CB -1.439 28.264 29.700 0.006 0.000 1.365 314 E HN 0.247 nan 8.360 nan 0.000 0.404 315 S N -0.400 115.302 115.700 0.004 0.000 2.814 315 S HA 0.000 4.470 4.470 -0.000 0.000 0.857 315 S C -0.855 173.748 174.600 0.007 0.000 0.866 315 S CA 0.226 58.429 58.200 0.005 0.000 1.492 315 S CB -0.079 63.124 63.200 0.004 0.000 1.072 315 S HN 0.846 nan 8.310 nan 0.000 0.223 316 Q N 0.064 119.868 119.800 0.006 0.000 2.985 316 Q HA 0.501 4.841 4.340 -0.000 0.000 0.218 316 Q C -0.365 175.639 176.000 0.007 0.000 1.013 316 Q CA -0.644 55.163 55.803 0.007 0.000 0.946 316 Q CB -0.030 28.713 28.738 0.008 0.000 2.194 316 Q HN 1.331 nan 8.270 nan 0.000 0.539 317 G N 0.813 109.617 108.800 0.006 0.000 2.673 317 G HA2 0.549 4.508 3.960 -0.000 0.000 0.185 317 G HA3 0.549 4.508 3.960 -0.000 0.000 0.185 317 G C 0.621 175.525 174.900 0.007 0.000 1.731 317 G CA 0.378 45.483 45.100 0.007 0.000 0.788 317 G HN 0.961 nan 8.290 nan 0.000 0.793 318 A N 0.330 123.152 122.820 0.004 0.000 2.021 318 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 318 A C 2.430 180.011 177.584 -0.005 0.000 1.163 318 A CA 2.051 54.088 52.037 0.001 0.000 0.676 318 A CB -0.545 18.456 19.000 0.001 0.000 0.818 318 A HN 0.368 nan 8.150 nan 0.000 0.453 319 S N -0.005 115.694 115.700 -0.002 0.000 2.402 319 S HA -0.226 4.244 4.470 -0.000 0.000 0.233 319 S C 2.010 176.607 174.600 -0.004 0.000 1.030 319 S CA 1.751 59.949 58.200 -0.003 0.000 1.003 319 S CB -0.376 62.825 63.200 0.002 0.000 0.813 319 S HN 0.807 nan 8.310 nan 0.000 0.477 320 R N 1.116 121.615 120.500 -0.002 0.000 2.341 320 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 320 R C 1.401 177.692 176.300 -0.015 0.000 1.082 320 R CA 1.240 57.338 56.100 -0.002 0.000 1.017 320 R CB -0.226 30.077 30.300 0.006 0.000 0.860 320 R HN 0.276 nan 8.270 nan 0.000 0.473 321 A N 0.572 123.378 122.820 -0.023 0.000 2.343 321 A HA 0.335 4.655 4.320 -0.000 0.000 0.223 321 A C 0.581 178.130 177.584 -0.057 0.000 1.214 321 A CA -0.438 51.573 52.037 -0.044 0.000 0.900 321 A CB 0.235 19.210 19.000 -0.042 0.000 0.942 321 A HN 0.206 nan 8.150 nan 0.000 0.507 322 L N -0.403 120.797 121.223 -0.037 0.000 2.468 322 L HA 0.511 4.851 4.340 -0.000 0.000 0.254 322 L C 0.492 177.341 176.870 -0.034 0.000 1.171 322 L CA -0.233 54.586 54.840 -0.035 0.000 0.809 322 L CB 1.300 43.350 42.059 -0.015 0.000 1.155 322 L HN 0.169 nan 8.230 nan 0.000 0.473 323 S N -1.026 114.661 115.700 -0.022 0.000 2.550 323 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 323 S C 0.131 174.795 174.600 0.107 0.000 1.145 323 S CA -0.700 57.515 58.200 0.025 0.000 0.852 323 S CB 1.926 65.065 63.200 -0.101 0.000 1.119 323 S HN 0.601 nan 8.310 nan 0.000 0.465 324 K N 1.238 121.768 120.400 0.217 0.000 2.305 324 K HA 0.075 4.394 4.320 -0.000 0.000 0.199 324 K C 0.798 177.515 176.600 0.195 0.000 1.047 324 K CA 1.010 57.388 56.287 0.152 0.000 0.976 324 K CB -0.133 32.411 32.500 0.074 0.000 0.765 324 K HN 0.590 nan 8.250 nan 0.000 0.474 325 F N 0.872 120.802 119.950 -0.035 0.000 2.325 325 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 325 F C 0.951 176.720 175.800 -0.051 0.000 1.090 325 F CA 0.315 58.298 58.000 -0.027 0.000 1.392 325 F CB -0.351 38.625 39.000 -0.039 0.000 1.053 325 F HN -0.148 nan 8.300 nan 0.000 0.521 326 I N 0.985 121.613 120.570 0.097 0.000 2.388 326 I HA 0.135 4.304 4.170 -0.000 0.000 0.281 326 I C -0.328 175.799 176.117 0.017 0.000 1.046 326 I CA -0.898 60.392 61.300 -0.017 0.000 1.187 326 I CB 0.378 38.222 38.000 -0.260 0.000 1.351 326 I HN -0.227 nan 8.210 nan 0.000 0.472 327 D N 9.375 129.805 120.400 0.049 0.000 2.479 327 D HA -0.011 4.629 4.640 -0.000 0.000 0.257 327 D C -1.240 175.066 176.300 0.011 0.000 1.230 327 D CA -1.438 52.581 54.000 0.031 0.000 0.912 327 D CB 1.038 41.861 40.800 0.038 0.000 1.130 327 D HN 0.318 nan 8.370 nan 0.000 0.515 328 P HA -0.050 nan 4.420 nan 0.000 0.242 328 P C 0.553 177.848 177.300 -0.009 0.000 1.197 328 P CA 0.339 63.432 63.100 -0.011 0.000 0.765 328 P CB 0.087 31.779 31.700 -0.013 0.000 0.936 329 S N -1.696 114.003 115.700 -0.002 0.000 2.540 329 S HA 0.115 4.585 4.470 -0.000 0.000 0.218 329 S C 0.829 175.423 174.600 -0.010 0.000 0.977 329 S CA -0.475 57.723 58.200 -0.003 0.000 0.918 329 S CB -0.648 62.555 63.200 0.005 0.000 0.806 329 S HN 0.018 nan 8.310 nan 0.000 0.496 330 L N 2.140 123.353 121.223 -0.018 0.000 2.543 330 L HA 0.186 4.526 4.340 -0.000 0.000 0.285 330 L C 0.346 177.171 176.870 -0.075 0.000 1.236 330 L CA 0.755 55.573 54.840 -0.037 0.000 0.871 330 L CB 0.812 42.847 42.059 -0.039 0.000 1.121 330 L HN 0.330 nan 8.230 nan 0.000 0.501 331 T N 1.225 115.735 114.554 -0.072 0.000 2.865 331 T HA 0.175 4.525 4.350 -0.000 0.000 0.294 331 T C 0.419 175.085 174.700 -0.057 0.000 1.119 331 T CA -0.450 61.604 62.100 -0.077 0.000 1.007 331 T CB 0.982 69.861 68.868 0.018 0.000 1.225 331 T HN 0.596 nan 8.240 nan 0.000 0.515 332 W N 1.020 122.328 121.300 0.014 0.000 2.321 332 W HA -0.067 4.593 4.660 -0.000 0.000 0.306 332 W C 2.411 178.934 176.519 0.006 0.000 1.217 332 W CA 0.843 58.194 57.345 0.009 0.000 1.257 332 W CB 0.038 29.503 29.460 0.007 0.000 1.145 332 W HN 0.561 nan 8.180 nan 0.000 0.509 333 K N -0.161 120.380 120.400 0.235 0.000 2.097 333 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 333 K C 1.398 178.052 176.600 0.092 0.000 1.049 333 K CA 1.515 57.883 56.287 0.136 0.000 0.933 333 K CB -0.393 32.167 32.500 0.101 0.000 0.717 333 K HN 0.156 nan 8.250 nan 0.000 0.442 334 D N 0.710 121.151 120.400 0.068 0.000 2.224 334 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 334 D C 1.828 178.155 176.300 0.045 0.000 0.965 334 D CA 0.715 54.739 54.000 0.041 0.000 0.852 334 D CB 0.152 40.964 40.800 0.020 0.000 0.947 334 D HN 0.098 nan 8.370 nan 0.000 0.494 335 I N 1.677 122.287 120.570 0.066 0.000 2.252 335 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 335 I C 2.230 178.390 176.117 0.072 0.000 1.102 335 I CA 1.053 62.395 61.300 0.069 0.000 1.385 335 I CB -0.970 37.099 38.000 0.114 0.000 1.064 335 I HN 0.063 nan 8.210 nan 0.000 0.414 336 E N 0.588 120.843 120.200 0.092 0.000 2.077 336 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 336 E C 1.909 178.535 176.600 0.044 0.000 0.989 336 E CA 0.858 57.298 56.400 0.067 0.000 0.800 336 E CB -0.077 29.663 29.700 0.066 0.000 0.746 336 E HN 0.419 nan 8.360 nan 0.000 0.452 337 E N 0.969 121.195 120.200 0.043 0.000 2.153 337 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 337 E C 2.066 178.681 176.600 0.024 0.000 0.988 337 E CA 0.431 56.849 56.400 0.030 0.000 0.811 337 E CB -0.302 29.414 29.700 0.027 0.000 0.746 337 E HN 0.164 nan 8.360 nan 0.000 0.466 338 L N 1.202 122.441 121.223 0.026 0.000 2.141 338 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 338 L C 1.899 178.775 176.870 0.011 0.000 1.094 338 L CA 1.719 56.570 54.840 0.018 0.000 0.763 338 L CB -0.186 41.883 42.059 0.017 0.000 0.908 338 L HN -0.073 nan 8.230 nan 0.000 0.437 339 K N -0.526 119.881 120.400 0.013 0.000 2.097 339 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 339 K C 2.088 178.691 176.600 0.004 0.000 1.049 339 K CA 1.654 57.944 56.287 0.005 0.000 0.933 339 K CB -0.020 32.486 32.500 0.010 0.000 0.717 339 K HN 0.333 nan 8.250 nan 0.000 0.442 340 K N 0.504 120.909 120.400 0.008 0.000 2.103 340 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 340 K C 1.335 177.938 176.600 0.005 0.000 1.052 340 K CA 0.969 57.260 56.287 0.006 0.000 0.945 340 K CB 0.182 32.687 32.500 0.009 0.000 0.722 340 K HN 0.008 nan 8.250 nan 0.000 0.443 341 K N 0.510 120.913 120.400 0.006 0.000 2.522 341 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 341 K C 0.310 176.911 176.600 0.002 0.000 1.026 341 K CA 0.399 56.688 56.287 0.004 0.000 1.119 341 K CB 0.491 32.995 32.500 0.007 0.000 0.856 341 K HN 0.004 nan 8.250 nan 0.000 0.513 342 T N -0.723 113.831 114.554 -0.000 0.000 2.749 342 T HA 0.134 4.484 4.350 -0.000 0.000 0.310 342 T C -0.428 174.269 174.700 -0.005 0.000 1.496 342 T CA -0.719 61.379 62.100 -0.002 0.000 1.006 342 T CB 1.907 70.774 68.868 -0.003 0.000 1.457 342 T HN -0.054 nan 8.240 nan 0.000 0.497 343 K N 1.240 121.637 120.400 -0.004 0.000 2.335 343 K HA 0.329 4.649 4.320 -0.000 0.000 0.195 343 K C 0.512 177.107 176.600 -0.009 0.000 1.058 343 K CA -0.019 56.265 56.287 -0.005 0.000 0.988 343 K CB 0.085 32.585 32.500 0.000 0.000 0.880 343 K HN 0.608 nan 8.250 nan 0.000 0.513 344 L N 4.456 125.674 121.223 -0.009 0.000 2.578 344 L HA 0.026 4.366 4.340 -0.000 0.000 0.279 344 L C -2.072 174.769 176.870 -0.049 0.000 1.227 344 L CA -1.433 53.398 54.840 -0.016 0.000 0.900 344 L CB 0.003 42.060 42.059 -0.003 0.000 1.144 344 L HN 0.083 nan 8.230 nan 0.000 0.496 345 P HA 0.122 nan 4.420 nan 0.000 0.268 345 P C -0.601 176.591 177.300 -0.181 0.000 1.205 345 P CA 0.120 63.153 63.100 -0.111 0.000 0.771 345 P CB 0.508 32.135 31.700 -0.122 0.000 0.858 346 I N 2.240 122.706 120.570 -0.174 0.000 2.336 346 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 346 I C -0.240 175.699 176.117 -0.297 0.000 0.991 346 I CA -0.783 60.389 61.300 -0.213 0.000 1.227 346 I CB 1.495 39.430 38.000 -0.108 0.000 1.366 346 I HN -0.025 nan 8.210 nan 0.000 0.466 347 V N 7.561 127.184 119.914 -0.485 0.000 2.378 347 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 347 V C 0.115 175.990 176.094 -0.366 0.000 1.016 347 V CA -0.569 61.380 62.300 -0.585 0.000 0.840 347 V CB 1.621 32.619 31.823 -1.374 0.000 0.994 347 V HN 0.475 nan 8.190 nan 0.000 0.431 348 I N 4.822 125.294 120.570 -0.163 0.000 2.379 348 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 348 I C 0.573 176.677 176.117 -0.022 0.000 1.063 348 I CA 0.183 61.439 61.300 -0.073 0.000 1.351 348 I CB 0.393 38.385 38.000 -0.014 0.000 1.410 348 I HN 0.480 nan 8.210 nan 0.000 0.505 349 K N 5.410 125.817 120.400 0.012 0.000 2.262 349 K HA 0.487 4.806 4.320 -0.000 0.000 0.282 349 K C 0.497 177.133 176.600 0.059 0.000 1.066 349 K CA -0.043 56.289 56.287 0.075 0.000 0.901 349 K CB 0.790 33.345 32.500 0.091 0.000 1.089 349 K HN 0.912 nan 8.250 nan 0.000 0.476 350 G N 2.176 111.023 108.800 0.079 0.000 2.189 350 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.113 350 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.113 350 G C -0.382 174.562 174.900 0.074 0.000 1.038 350 G CA -0.535 44.616 45.100 0.086 0.000 0.704 350 G HN 0.446 nan 8.290 nan 0.000 0.490 351 V N 0.253 120.217 119.914 0.083 0.000 2.583 351 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 351 V C 0.963 177.110 176.094 0.088 0.000 1.051 351 V CA 0.485 62.840 62.300 0.092 0.000 1.010 351 V CB 1.505 33.398 31.823 0.117 0.000 0.988 351 V HN 0.484 nan 8.190 nan 0.000 0.478 352 Q N 2.855 122.704 119.800 0.083 0.000 2.064 352 Q HA 0.272 4.612 4.340 -0.000 0.000 0.213 352 Q C -0.261 175.778 176.000 0.066 0.000 0.779 352 Q CA -0.469 55.377 55.803 0.071 0.000 1.032 352 Q CB 1.130 29.908 28.738 0.068 0.000 1.203 352 Q HN 0.805 nan 8.270 nan 0.000 0.457 353 R N -2.087 118.458 120.500 0.074 0.000 2.716 353 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 353 R C 0.235 176.576 176.300 0.069 0.000 1.028 353 R CA -0.807 55.332 56.100 0.065 0.000 0.883 353 R CB -0.697 29.642 30.300 0.064 0.000 1.250 353 R HN -0.215 nan 8.270 nan 0.000 0.465 354 T N 0.835 115.420 114.554 0.052 0.000 2.746 354 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 354 T C 0.684 175.412 174.700 0.047 0.000 1.039 354 T CA 2.128 64.255 62.100 0.044 0.000 1.142 354 T CB -0.098 68.786 68.868 0.027 0.000 0.866 354 T HN 0.620 nan 8.240 nan 0.000 0.444 355 E N 1.451 121.680 120.200 0.049 0.000 2.204 355 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 355 E C 1.880 178.516 176.600 0.059 0.000 0.990 355 E CA 0.889 57.313 56.400 0.039 0.000 0.821 355 E CB -0.345 29.379 29.700 0.041 0.000 0.750 355 E HN 0.440 nan 8.360 nan 0.000 0.477 356 D N -0.513 119.966 120.400 0.133 0.000 2.234 356 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 356 D C 1.808 178.243 176.300 0.225 0.000 0.962 356 D CA 0.417 54.576 54.000 0.265 0.000 0.855 356 D CB 0.101 41.107 40.800 0.343 0.000 0.951 356 D HN 0.054 nan 8.370 nan 0.000 0.500 357 V N 1.129 121.121 119.914 0.130 0.000 2.379 357 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 357 V C 2.364 178.476 176.094 0.031 0.000 1.044 357 V CA 0.921 63.279 62.300 0.096 0.000 1.036 357 V CB -0.171 31.693 31.823 0.069 0.000 0.664 357 V HN 0.183 nan 8.190 nan 0.000 0.453 358 I N -0.630 119.938 120.570 -0.003 0.000 2.830 358 I HA -0.153 4.017 4.170 -0.000 0.000 0.263 358 I C 2.374 178.409 176.117 -0.137 0.000 1.230 358 I CA 1.200 62.469 61.300 -0.052 0.000 1.480 358 I CB -0.265 37.708 38.000 -0.045 0.000 1.095 358 I HN 0.262 nan 8.210 nan 0.000 0.455 359 K N 0.856 121.127 120.400 -0.214 0.000 2.137 359 K HA 0.054 4.373 4.320 -0.000 0.000 0.202 359 K C 2.317 178.591 176.600 -0.543 0.000 1.052 359 K CA 0.991 56.939 56.287 -0.565 0.000 0.961 359 K CB -0.042 31.844 32.500 -1.024 0.000 0.741 359 K HN 0.216 nan 8.250 nan 0.000 0.452 360 A N 1.376 124.084 122.820 -0.186 0.000 1.908 360 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 360 A C 2.277 179.846 177.584 -0.026 0.000 1.181 360 A CA 2.028 54.091 52.037 0.043 0.000 0.627 360 A CB -0.604 18.514 19.000 0.198 0.000 0.818 360 A HN 0.347 nan 8.150 nan 0.000 0.445 361 A N -0.556 122.233 122.820 -0.051 0.000 1.872 361 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 361 A C 1.881 179.420 177.584 -0.075 0.000 1.187 361 A CA 1.393 53.402 52.037 -0.046 0.000 0.614 361 A CB -0.529 18.450 19.000 -0.035 0.000 0.826 361 A HN 0.581 nan 8.150 nan 0.000 0.442 362 E N -0.364 119.763 120.200 -0.121 0.000 2.147 362 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 362 E C 1.548 178.075 176.600 -0.121 0.000 1.005 362 E CA 1.642 57.961 56.400 -0.135 0.000 0.810 362 E CB -0.331 29.253 29.700 -0.193 0.000 0.736 362 E HN 0.901 nan 8.360 nan 0.000 0.460 363 I N -3.915 116.580 120.570 -0.124 0.000 3.904 363 I HA 0.377 4.547 4.170 -0.000 0.000 0.333 363 I C 0.906 177.010 176.117 -0.021 0.000 1.361 363 I CA 0.224 61.485 61.300 -0.065 0.000 1.116 363 I CB 0.554 38.529 38.000 -0.041 0.000 1.028 363 I HN 0.019 nan 8.210 nan 0.000 0.398 364 G N 2.338 111.121 108.800 -0.028 0.000 2.273 364 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.280 364 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.280 364 G C 0.233 175.129 174.900 -0.006 0.000 1.047 364 G CA 0.404 45.495 45.100 -0.015 0.000 0.869 364 G HN 0.861 nan 8.290 nan 0.000 0.502 365 V N -3.139 116.778 119.914 0.006 0.000 3.489 365 V HA 0.795 4.915 4.120 -0.000 0.000 0.297 365 V C 1.377 177.451 176.094 -0.033 0.000 1.071 365 V CA 1.012 63.306 62.300 -0.010 0.000 1.074 365 V CB 1.256 33.087 31.823 0.014 0.000 1.188 365 V HN 0.272 nan 8.190 nan 0.000 0.458 366 S N 0.569 116.226 115.700 -0.071 0.000 2.387 366 S HA 0.410 4.880 4.470 -0.000 0.000 0.221 366 S C 0.733 175.300 174.600 -0.056 0.000 1.041 366 S CA 0.724 58.880 58.200 -0.072 0.000 0.959 366 S CB 0.026 63.157 63.200 -0.115 0.000 0.843 366 S HN 1.350 nan 8.310 nan 0.000 0.488 367 G N -0.213 108.527 108.800 -0.099 0.000 3.022 367 G HA2 0.660 4.620 3.960 -0.000 0.000 0.284 367 G HA3 0.660 4.620 3.960 -0.000 0.000 0.284 367 G C -1.848 173.038 174.900 -0.023 0.000 1.375 367 G CA -0.389 44.699 45.100 -0.021 0.000 0.902 367 G HN 0.156 nan 8.290 nan 0.000 0.538 368 V N -0.884 119.075 119.914 0.075 0.000 2.969 368 V HA 0.551 4.670 4.120 -0.000 0.000 0.304 368 V C -1.039 175.183 176.094 0.214 0.000 1.192 368 V CA -0.552 61.807 62.300 0.099 0.000 0.962 368 V CB 2.346 34.236 31.823 0.111 0.000 1.045 368 V HN 0.626 nan 8.190 nan 0.000 0.428 369 V N 5.946 125.976 119.914 0.193 0.000 2.357 369 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 369 V C -0.373 175.839 176.094 0.195 0.000 1.018 369 V CA -0.719 61.752 62.300 0.285 0.000 0.841 369 V CB 1.477 33.487 31.823 0.312 0.000 0.991 369 V HN 0.593 nan 8.190 nan 0.000 0.437 370 L N 4.811 126.145 121.223 0.185 0.000 2.456 370 L HA 0.492 4.832 4.340 -0.000 0.000 0.277 370 L C 0.439 177.386 176.870 0.128 0.000 1.124 370 L CA 1.093 56.011 54.840 0.131 0.000 0.880 370 L CB 0.389 42.515 42.059 0.112 0.000 1.192 370 L HN 0.838 nan 8.230 nan 0.000 0.463 371 S N 2.750 118.514 115.700 0.108 0.000 2.565 371 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 371 S C -0.311 174.345 174.600 0.093 0.000 1.153 371 S CA -0.596 57.663 58.200 0.097 0.000 0.835 371 S CB 1.097 64.353 63.200 0.092 0.000 1.122 371 S HN 0.670 nan 8.310 nan 0.000 0.462 372 N N 0.816 119.573 118.700 0.094 0.000 2.307 372 N HA 0.251 4.990 4.740 -0.000 0.000 0.248 372 N C -0.221 175.385 175.510 0.161 0.000 1.322 372 N CA -0.103 53.012 53.050 0.108 0.000 0.861 372 N CB -0.357 38.177 38.487 0.079 0.000 1.303 372 N HN 0.804 nan 8.380 nan 0.000 0.498 373 H N 0.111 119.201 119.070 0.035 0.000 2.936 373 H HA -0.083 4.473 4.556 -0.000 0.000 0.276 373 H C 1.177 176.504 175.328 -0.003 0.000 1.216 373 H CA 1.046 57.103 56.048 0.016 0.000 1.132 373 H CB -1.264 28.505 29.762 0.012 0.000 1.303 373 H HN 0.720 nan 8.280 nan 0.000 0.370 374 G N -0.991 107.857 108.800 0.079 0.000 2.160 374 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.251 374 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.251 374 G C 1.396 176.355 174.900 0.098 0.000 1.008 374 G CA 1.121 46.268 45.100 0.078 0.000 0.724 374 G HN 1.780 nan 8.290 nan 0.000 0.514 375 G N -1.217 107.640 108.800 0.094 0.000 2.176 375 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 375 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 375 G C 0.765 175.651 174.900 -0.023 0.000 1.024 375 G CA 1.113 46.249 45.100 0.061 0.000 0.755 375 G HN 1.047 nan 8.290 nan 0.000 0.507 376 R N -1.180 119.308 120.500 -0.019 0.000 2.397 376 R HA 0.217 4.557 4.340 -0.000 0.000 0.241 376 R C 1.772 178.011 176.300 -0.102 0.000 0.914 376 R CA 0.277 56.329 56.100 -0.080 0.000 1.071 376 R CB 0.172 30.436 30.300 -0.059 0.000 1.116 376 R HN 0.391 nan 8.270 nan 0.000 0.524 377 Q N 0.163 119.927 119.800 -0.060 0.000 2.729 377 Q HA 0.239 4.579 4.340 -0.000 0.000 0.228 377 Q C 0.145 176.129 176.000 -0.026 0.000 1.021 377 Q CA -0.216 55.543 55.803 -0.074 0.000 0.561 377 Q CB -0.073 28.622 28.738 -0.072 0.000 3.921 377 Q HN 0.105 nan 8.270 nan 0.000 0.430 378 L N 3.233 124.461 121.223 0.008 0.000 2.260 378 L HA 0.208 4.548 4.340 -0.000 0.000 0.289 378 L C -0.713 176.180 176.870 0.038 0.000 1.057 378 L CA -0.258 54.602 54.840 0.033 0.000 0.811 378 L CB 0.832 42.923 42.059 0.053 0.000 1.184 378 L HN 0.325 nan 8.230 nan 0.000 0.429 379 D N 4.171 124.593 120.400 0.036 0.000 2.425 379 D HA 0.120 4.759 4.640 -0.000 0.000 0.247 379 D C 0.103 176.482 176.300 0.131 0.000 1.147 379 D CA 0.711 54.696 54.000 -0.025 0.000 0.879 379 D CB 0.267 41.034 40.800 -0.055 0.000 1.179 379 D HN 0.460 nan 8.370 nan 0.000 0.456 380 F N 0.113 120.076 119.950 0.021 0.000 2.536 380 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 380 F C 0.786 176.597 175.800 0.018 0.000 0.654 380 F CA 0.388 58.399 58.000 0.017 0.000 1.632 380 F CB -1.789 37.219 39.000 0.013 0.000 2.021 380 F HN 0.246 nan 8.300 nan 0.000 0.311 381 S N 0.744 116.509 115.700 0.108 0.000 2.601 381 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 381 S C 0.686 175.323 174.600 0.061 0.000 1.305 381 S CA -0.575 57.677 58.200 0.086 0.000 1.022 381 S CB 0.849 64.087 63.200 0.064 0.000 0.940 381 S HN 0.280 nan 8.310 nan 0.000 0.525 382 R N 1.599 122.132 120.500 0.055 0.000 2.637 382 R HA 0.481 4.820 4.340 -0.000 0.000 0.269 382 R C 0.298 176.602 176.300 0.007 0.000 1.089 382 R CA -0.355 55.762 56.100 0.029 0.000 1.177 382 R CB 0.196 30.509 30.300 0.023 0.000 1.091 382 R HN 0.695 nan 8.270 nan 0.000 0.540 383 A N 2.896 125.703 122.820 -0.023 0.000 2.548 383 A HA 0.119 4.438 4.320 -0.000 0.000 0.247 383 A C -1.551 176.000 177.584 -0.054 0.000 1.067 383 A CA -1.135 50.870 52.037 -0.052 0.000 0.757 383 A CB -0.089 18.841 19.000 -0.117 0.000 0.996 383 A HN 0.515 nan 8.150 nan 0.000 0.504 384 P HA -0.192 nan 4.420 nan 0.000 0.217 384 P C 1.391 178.661 177.300 -0.049 0.000 1.148 384 P CA 0.857 63.954 63.100 -0.005 0.000 0.828 384 P CB 0.055 31.782 31.700 0.046 0.000 0.783 385 I N 0.303 120.778 120.570 -0.158 0.000 2.226 385 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 385 I C 2.224 178.232 176.117 -0.182 0.000 1.100 385 I CA 1.731 62.867 61.300 -0.274 0.000 1.374 385 I CB -0.639 36.901 38.000 -0.767 0.000 1.057 385 I HN -0.060 nan 8.210 nan 0.000 0.413 386 E N -0.400 119.707 120.200 -0.154 0.000 2.107 386 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 386 E C 2.105 178.676 176.600 -0.048 0.000 0.982 386 E CA 1.359 57.703 56.400 -0.093 0.000 0.809 386 E CB 0.016 29.667 29.700 -0.082 0.000 0.756 386 E HN 0.372 nan 8.360 nan 0.000 0.459 387 V N 1.797 121.693 119.914 -0.029 0.000 2.358 387 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 387 V C 2.530 178.625 176.094 0.001 0.000 1.047 387 V CA 1.421 63.720 62.300 -0.001 0.000 1.035 387 V CB -0.545 31.289 31.823 0.019 0.000 0.658 387 V HN 0.412 nan 8.190 nan 0.000 0.452 388 L N 0.168 121.389 121.223 -0.003 0.000 2.043 388 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 388 L C 2.570 179.437 176.870 -0.004 0.000 1.075 388 L CA 2.167 57.010 54.840 0.004 0.000 0.752 388 L CB -0.529 41.531 42.059 0.001 0.000 0.891 388 L HN 0.410 nan 8.230 nan 0.000 0.432 389 A N -0.974 121.834 122.820 -0.019 0.000 1.930 389 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 389 A C 2.073 179.652 177.584 -0.008 0.000 1.175 389 A CA 1.506 53.534 52.037 -0.016 0.000 0.627 389 A CB -0.385 18.597 19.000 -0.030 0.000 0.815 389 A HN 0.522 nan 8.150 nan 0.000 0.443 390 E N -1.229 118.967 120.200 -0.007 0.000 2.072 390 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 390 E C 2.241 178.843 176.600 0.004 0.000 0.982 390 E CA 1.480 57.880 56.400 -0.001 0.000 0.803 390 E CB -0.166 29.536 29.700 0.003 0.000 0.755 390 E HN 0.680 nan 8.360 nan 0.000 0.453 391 T N 0.079 114.637 114.554 0.007 0.000 2.770 391 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 391 T C 1.929 176.635 174.700 0.009 0.000 1.039 391 T CA 0.976 63.083 62.100 0.012 0.000 1.142 391 T CB 0.001 68.882 68.868 0.021 0.000 0.868 391 T HN -0.048 nan 8.240 nan 0.000 0.435 392 M N 1.367 120.971 119.600 0.007 0.000 2.106 392 M HA 0.011 4.490 4.480 -0.000 0.000 0.259 392 M C -0.620 175.682 176.300 0.004 0.000 1.068 392 M CA 1.421 56.725 55.300 0.006 0.000 1.100 392 M CB -2.400 30.203 32.600 0.005 0.000 1.351 392 M HN 0.326 nan 8.290 nan 0.000 0.404 393 P HA -0.029 nan 4.420 nan 0.000 0.222 393 P C 1.772 179.073 177.300 0.002 0.000 1.153 393 P CA 0.851 63.953 63.100 0.003 0.000 0.798 393 P CB -0.121 31.581 31.700 0.004 0.000 0.796 394 I N -0.689 119.882 120.570 0.002 0.000 2.202 394 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 394 I C 2.400 178.516 176.117 -0.002 0.000 1.091 394 I CA 1.336 62.636 61.300 0.000 0.000 1.368 394 I CB -1.486 36.515 38.000 0.002 0.000 1.058 394 I HN -0.036 nan 8.210 nan 0.000 0.410 395 L N 0.264 121.487 121.223 -0.001 0.000 2.012 395 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 395 L C 2.519 179.386 176.870 -0.004 0.000 1.073 395 L CA 1.615 56.453 54.840 -0.003 0.000 0.748 395 L CB -0.666 41.392 42.059 -0.001 0.000 0.891 395 L HN 0.267 nan 8.230 nan 0.000 0.431 396 E N -0.205 119.994 120.200 -0.002 0.000 2.058 396 E HA -0.297 4.052 4.350 -0.000 0.000 0.194 396 E C 2.128 178.727 176.600 -0.002 0.000 0.997 396 E CA 1.216 57.615 56.400 -0.001 0.000 0.801 396 E CB -0.025 29.676 29.700 0.001 0.000 0.746 396 E HN 0.293 nan 8.360 nan 0.000 0.450 397 Q N -0.089 119.709 119.800 -0.003 0.000 2.439 397 Q HA -0.111 4.228 4.340 -0.000 0.000 0.211 397 Q C 0.988 176.984 176.000 -0.006 0.000 0.978 397 Q CA 1.141 56.942 55.803 -0.004 0.000 0.897 397 Q CB 0.171 28.907 28.738 -0.004 0.000 0.956 397 Q HN 0.217 nan 8.270 nan 0.000 0.483 398 R N -3.099 117.396 120.500 -0.008 0.000 2.521 398 R HA 0.377 4.717 4.340 -0.000 0.000 0.289 398 R C 0.105 176.398 176.300 -0.012 0.000 0.936 398 R CA 0.370 56.464 56.100 -0.011 0.000 1.089 398 R CB 0.164 30.455 30.300 -0.015 0.000 1.348 398 R HN 0.008 nan 8.270 nan 0.000 0.536 399 N N 0.159 118.854 118.700 -0.009 0.000 2.994 399 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 399 N C 0.103 175.607 175.510 -0.010 0.000 1.061 399 N CA 0.228 53.273 53.050 -0.009 0.000 0.845 399 N CB -0.975 37.506 38.487 -0.010 0.000 1.119 399 N HN 0.193 nan 8.380 nan 0.000 0.551 400 L N -0.158 121.058 121.223 -0.011 0.000 2.567 400 L HA 0.128 4.468 4.340 -0.000 0.000 0.225 400 L C 2.018 178.883 176.870 -0.009 0.000 1.119 400 L CA 0.219 55.051 54.840 -0.012 0.000 0.871 400 L CB -0.084 41.966 42.059 -0.014 0.000 1.036 400 L HN 0.187 nan 8.230 nan 0.000 0.459 401 K N 0.212 120.608 120.400 -0.007 0.000 2.097 401 K HA -0.203 4.116 4.320 -0.000 0.000 0.206 401 K C 1.568 178.164 176.600 -0.007 0.000 1.049 401 K CA 1.347 57.630 56.287 -0.006 0.000 0.933 401 K CB -0.010 32.488 32.500 -0.004 0.000 0.717 401 K HN 0.161 nan 8.250 nan 0.000 0.442 402 D N 0.719 121.116 120.400 -0.005 0.000 2.355 402 D HA -0.059 4.581 4.640 -0.000 0.000 0.218 402 D C 1.021 177.319 176.300 -0.004 0.000 1.004 402 D CA 0.656 54.654 54.000 -0.003 0.000 0.880 402 D CB 0.383 41.183 40.800 0.000 0.000 0.911 402 D HN 0.142 nan 8.370 nan 0.000 0.528 403 K N -0.415 119.981 120.400 -0.006 0.000 2.365 403 K HA 0.081 4.401 4.320 -0.000 0.000 0.197 403 K C 0.717 177.313 176.600 -0.007 0.000 1.042 403 K CA 0.061 56.344 56.287 -0.007 0.000 0.987 403 K CB 1.356 33.849 32.500 -0.011 0.000 0.779 403 K HN 0.103 nan 8.250 nan 0.000 0.484 404 L N 1.957 123.177 121.223 -0.006 0.000 2.455 404 L HA 0.276 4.615 4.340 -0.000 0.000 0.264 404 L C -1.341 175.527 176.870 -0.004 0.000 0.968 404 L CA -0.313 54.527 54.840 -0.001 0.000 0.827 404 L CB 2.353 44.414 42.059 0.003 0.000 1.317 404 L HN 0.089 nan 8.230 nan 0.000 0.407 405 E N 3.724 123.930 120.200 0.009 0.000 2.174 405 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 405 E C -0.864 175.716 176.600 -0.034 0.000 0.992 405 E CA -0.728 55.648 56.400 -0.039 0.000 0.803 405 E CB 2.473 32.152 29.700 -0.036 0.000 1.090 405 E HN 0.273 nan 8.360 nan 0.000 0.396 406 V N 4.377 124.223 119.914 -0.113 0.000 2.370 406 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 406 V C -0.376 175.618 176.094 -0.166 0.000 1.029 406 V CA -0.526 61.755 62.300 -0.031 0.000 0.870 406 V CB -0.258 31.569 31.823 0.006 0.000 0.984 406 V HN 0.525 nan 8.190 nan 0.000 0.451 407 F N 3.407 123.438 119.950 0.135 0.000 2.408 407 F HA 0.751 5.278 4.527 -0.000 0.000 0.325 407 F C 0.286 176.203 175.800 0.194 0.000 1.082 407 F CA -0.604 57.532 58.000 0.226 0.000 1.032 407 F CB 1.724 40.934 39.000 0.350 0.000 1.259 407 F HN 0.196 nan 8.300 nan 0.000 0.503 408 V N 0.771 120.915 119.914 0.383 0.000 2.932 408 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 408 V C -1.535 174.689 176.094 0.216 0.000 1.147 408 V CA -0.612 61.835 62.300 0.245 0.000 0.951 408 V CB 2.373 34.303 31.823 0.178 0.000 1.031 408 V HN 0.887 nan 8.190 nan 0.000 0.426 409 D N 1.876 122.375 120.400 0.164 0.000 2.626 409 D HA 0.791 5.431 4.640 -0.000 0.000 0.278 409 D C -0.273 176.091 176.300 0.106 0.000 1.211 409 D CA 0.019 54.079 54.000 0.100 0.000 0.903 409 D CB 1.895 42.731 40.800 0.060 0.000 1.408 409 D HN 1.395 nan 8.370 nan 0.000 0.454 410 G N -1.500 107.350 108.800 0.084 0.000 3.355 410 G HA2 0.456 4.416 3.960 -0.000 0.000 0.686 410 G HA3 0.456 4.416 3.960 -0.000 0.000 0.686 410 G C 0.766 175.764 174.900 0.164 0.000 1.097 410 G CA 0.251 45.415 45.100 0.108 0.000 0.881 410 G HN 1.868 nan 8.290 nan 0.000 0.550 411 G N -0.498 108.380 108.800 0.130 0.000 2.233 411 G HA2 0.011 3.971 3.960 -0.000 0.000 0.270 411 G HA3 0.011 3.971 3.960 -0.000 0.000 0.270 411 G C 0.710 175.670 174.900 0.100 0.000 1.011 411 G CA 0.863 46.051 45.100 0.148 0.000 0.762 411 G HN 1.940 nan 8.290 nan 0.000 0.511 412 V N 0.899 120.782 119.914 -0.052 0.000 2.415 412 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 412 V C 1.361 177.321 176.094 -0.223 0.000 1.042 412 V CA 0.191 62.347 62.300 -0.239 0.000 1.000 412 V CB 1.001 32.678 31.823 -0.243 0.000 1.015 412 V HN 0.413 nan 8.190 nan 0.000 0.478 413 R N 3.416 123.796 120.500 -0.199 0.000 2.517 413 R HA 0.336 4.676 4.340 -0.000 0.000 0.265 413 R C 0.287 176.400 176.300 -0.310 0.000 0.921 413 R CA -0.213 55.712 56.100 -0.291 0.000 1.054 413 R CB 0.849 30.966 30.300 -0.304 0.000 1.340 413 R HN 0.424 nan 8.270 nan 0.000 0.551 414 R N -0.951 119.422 120.500 -0.212 0.000 2.808 414 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 414 R C 0.933 177.133 176.300 -0.167 0.000 0.995 414 R CA -0.471 55.535 56.100 -0.155 0.000 0.917 414 R CB 1.005 31.280 30.300 -0.042 0.000 1.217 414 R HN 0.064 nan 8.270 nan 0.000 0.471 415 G N -0.227 108.500 108.800 -0.120 0.000 2.422 415 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 415 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 415 G C 1.087 175.977 174.900 -0.016 0.000 1.140 415 G CA 1.475 46.524 45.100 -0.084 0.000 0.775 415 G HN 0.669 nan 8.290 nan 0.000 0.545 416 T N -0.762 113.810 114.554 0.030 0.000 2.833 416 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 416 T C 1.747 176.503 174.700 0.095 0.000 1.054 416 T CA 1.532 63.739 62.100 0.179 0.000 1.135 416 T CB -0.197 68.849 68.868 0.295 0.000 0.869 416 T HN 0.145 nan 8.240 nan 0.000 0.466 417 D N 1.250 121.578 120.400 -0.119 0.000 2.144 417 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 417 D C 2.336 178.522 176.300 -0.189 0.000 0.978 417 D CA 0.707 54.464 54.000 -0.404 0.000 0.833 417 D CB -0.446 39.821 40.800 -0.887 0.000 0.961 417 D HN 0.336 nan 8.370 nan 0.000 0.470 418 V N 1.332 121.177 119.914 -0.115 0.000 2.270 418 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 418 V C 2.686 178.833 176.094 0.088 0.000 1.043 418 V CA 1.098 63.393 62.300 -0.009 0.000 1.014 418 V CB -0.599 31.214 31.823 -0.016 0.000 0.645 418 V HN 0.198 nan 8.190 nan 0.000 0.447 419 L N -0.388 120.905 121.223 0.117 0.000 2.129 419 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 419 L C 2.534 179.546 176.870 0.237 0.000 1.087 419 L CA 1.766 56.711 54.840 0.175 0.000 0.757 419 L CB -0.717 41.456 42.059 0.189 0.000 0.896 419 L HN 0.362 nan 8.230 nan 0.000 0.434 420 K N 0.185 120.733 120.400 0.247 0.000 2.031 420 K HA -0.046 4.273 4.320 -0.000 0.000 0.205 420 K C 2.327 179.034 176.600 0.179 0.000 1.049 420 K CA 1.216 57.622 56.287 0.199 0.000 0.939 420 K CB -0.330 32.244 32.500 0.124 0.000 0.717 420 K HN 0.228 nan 8.250 nan 0.000 0.438 421 A N 1.502 124.459 122.820 0.229 0.000 1.902 421 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 421 A C 2.168 179.820 177.584 0.114 0.000 1.181 421 A CA 1.343 53.484 52.037 0.173 0.000 0.623 421 A CB -0.783 18.349 19.000 0.219 0.000 0.818 421 A HN 0.159 nan 8.150 nan 0.000 0.443 422 L N -0.749 120.543 121.223 0.116 0.000 2.046 422 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 422 L C 2.713 179.629 176.870 0.078 0.000 1.077 422 L CA 1.351 56.242 54.840 0.085 0.000 0.747 422 L CB -0.820 41.292 42.059 0.088 0.000 0.896 422 L HN 0.488 nan 8.230 nan 0.000 0.432 423 C N -0.113 119.247 119.300 0.100 0.000 2.411 423 C HA -0.152 4.308 4.460 -0.000 0.000 0.279 423 C C 2.617 177.647 174.990 0.066 0.000 1.288 423 C CA 0.498 59.571 59.018 0.092 0.000 1.764 423 C CB -0.884 26.937 27.740 0.135 0.000 1.974 423 C HN 0.445 nan 8.230 nan 0.000 0.498 424 L N 0.119 121.377 121.223 0.059 0.000 2.552 424 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 424 L C 1.995 178.880 176.870 0.025 0.000 1.146 424 L CA 1.217 56.078 54.840 0.035 0.000 0.858 424 L CB -0.302 41.770 42.059 0.023 0.000 0.969 424 L HN 0.607 nan 8.230 nan 0.000 0.451 425 G N -1.181 107.633 108.800 0.024 0.000 2.367 425 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.181 425 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.181 425 G C 0.375 175.264 174.900 -0.018 0.000 1.000 425 G CA -0.212 44.891 45.100 0.005 0.000 0.693 425 G HN 0.354 nan 8.290 nan 0.000 0.480 426 A N 0.237 123.050 122.820 -0.013 0.000 2.445 426 A HA 0.665 4.985 4.320 -0.000 0.000 0.242 426 A C 1.194 178.715 177.584 -0.105 0.000 1.075 426 A CA 1.440 53.444 52.037 -0.054 0.000 0.777 426 A CB 0.663 19.672 19.000 0.015 0.000 1.013 426 A HN 0.364 nan 8.150 nan 0.000 0.493 427 K N 0.466 120.700 120.400 -0.277 0.000 2.284 427 K HA 0.280 4.600 4.320 -0.000 0.000 0.198 427 K C 0.674 177.178 176.600 -0.160 0.000 1.048 427 K CA 1.209 57.324 56.287 -0.288 0.000 0.987 427 K CB 0.242 32.362 32.500 -0.632 0.000 0.800 427 K HN 1.008 nan 8.250 nan 0.000 0.486 428 G N -0.862 107.840 108.800 -0.163 0.000 2.576 428 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 428 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 428 G C -1.884 173.236 174.900 0.367 0.000 1.442 428 G CA -0.234 45.031 45.100 0.276 0.000 0.792 428 G HN 0.280 nan 8.290 nan 0.000 0.491 429 V N -1.213 118.910 119.914 0.347 0.000 2.888 429 V HA 0.984 5.104 4.120 -0.000 0.000 0.309 429 V C 0.086 175.981 176.094 -0.331 0.000 1.114 429 V CA 0.205 62.590 62.300 0.142 0.000 0.940 429 V CB 1.695 33.588 31.823 0.116 0.000 1.021 429 V HN 1.743 nan 8.190 nan 0.000 0.426 430 G N 3.410 111.898 108.800 -0.519 0.000 2.441 430 G HA2 0.744 4.704 3.960 -0.000 0.000 0.334 430 G HA3 0.744 4.704 3.960 -0.000 0.000 0.334 430 G C -1.526 173.203 174.900 -0.285 0.000 1.161 430 G CA -0.865 43.687 45.100 -0.914 0.000 0.935 430 G HN 0.902 nan 8.290 nan 0.000 0.488 431 L N 0.544 121.693 121.223 -0.124 0.000 2.385 431 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 431 L C 1.009 177.921 176.870 0.070 0.000 0.990 431 L CA -0.237 54.591 54.840 -0.020 0.000 0.821 431 L CB 2.335 44.352 42.059 -0.070 0.000 1.279 431 L HN 0.733 nan 8.230 nan 0.000 0.412 432 G N 1.119 109.900 108.800 -0.032 0.000 2.598 432 G HA2 0.098 4.058 3.960 -0.000 0.000 0.225 432 G HA3 0.098 4.058 3.960 -0.000 0.000 0.225 432 G C 1.234 176.029 174.900 -0.176 0.000 1.631 432 G CA -0.109 44.947 45.100 -0.074 0.000 0.821 432 G HN 0.532 nan 8.290 nan 0.000 0.610 433 R N 1.345 121.680 120.500 -0.274 0.000 2.112 433 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 433 R C 0.007 175.951 176.300 -0.594 0.000 1.137 433 R CA 2.140 57.916 56.100 -0.540 0.000 0.944 433 R CB -1.508 28.550 30.300 -0.404 0.000 0.857 433 R HN 0.292 nan 8.270 nan 0.000 0.435 434 P HA -0.205 nan 4.420 nan 0.000 0.217 434 P C 0.973 178.048 177.300 -0.376 0.000 1.158 434 P CA 1.579 64.519 63.100 -0.266 0.000 0.887 434 P CB -0.150 31.257 31.700 -0.488 0.000 0.792 435 F N -1.422 118.388 119.950 -0.232 0.000 2.102 435 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 435 F C 2.449 178.075 175.800 -0.290 0.000 1.105 435 F CA 0.833 58.687 58.000 -0.245 0.000 1.239 435 F CB -1.137 37.752 39.000 -0.186 0.000 0.991 435 F HN -0.204 nan 8.300 nan 0.000 0.474 436 L N -0.957 120.129 121.223 -0.230 0.000 2.013 436 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 436 L C 2.489 179.207 176.870 -0.254 0.000 1.073 436 L CA 1.442 56.039 54.840 -0.406 0.000 0.753 436 L CB -0.787 40.772 42.059 -0.834 0.000 0.890 436 L HN 0.171 nan 8.230 nan 0.000 0.432 437 Y N -0.500 119.746 120.300 -0.089 0.000 2.224 437 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 437 Y C 2.530 178.391 175.900 -0.064 0.000 1.146 437 Y CA 0.676 58.788 58.100 0.019 0.000 1.182 437 Y CB -1.195 37.343 38.460 0.131 0.000 0.983 437 Y HN 0.159 nan 8.280 nan 0.000 0.524 438 A N 0.266 122.955 122.820 -0.219 0.000 1.854 438 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 438 A C 2.225 179.706 177.584 -0.171 0.000 1.192 438 A CA 1.681 53.293 52.037 -0.707 0.000 0.611 438 A CB -0.943 17.438 19.000 -1.031 0.000 0.832 438 A HN 0.428 nan 8.150 nan 0.000 0.442 439 N N 0.441 119.087 118.700 -0.089 0.000 2.192 439 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 439 N C 1.662 177.201 175.510 0.048 0.000 1.013 439 N CA 2.053 55.098 53.050 -0.007 0.000 0.863 439 N CB -0.225 38.248 38.487 -0.022 0.000 0.990 439 N HN 0.395 nan 8.380 nan 0.000 0.430 440 S N -1.655 114.097 115.700 0.086 0.000 2.458 440 S HA 0.055 4.524 4.470 -0.000 0.000 0.223 440 S C 2.029 176.676 174.600 0.078 0.000 1.019 440 S CA 0.379 58.658 58.200 0.131 0.000 0.937 440 S CB 0.038 63.388 63.200 0.250 0.000 0.788 440 S HN 0.490 nan 8.310 nan 0.000 0.511 441 C N -0.309 119.033 119.300 0.070 0.000 2.551 441 C HA 0.296 4.756 4.460 -0.000 0.000 0.277 441 C C 1.036 175.827 174.990 -0.332 0.000 1.349 441 C CA -0.082 58.855 59.018 -0.134 0.000 1.750 441 C CB -0.944 26.770 27.740 -0.044 0.000 2.058 441 C HN 0.632 nan 8.230 nan 0.000 0.518 442 Y N 0.171 120.518 120.300 0.079 0.000 2.825 442 Y HA 0.403 4.953 4.550 -0.000 0.000 0.259 442 Y C 1.476 177.399 175.900 0.039 0.000 1.113 442 Y CA 0.333 58.477 58.100 0.074 0.000 1.241 442 Y CB -0.456 38.079 38.460 0.125 0.000 1.331 442 Y HN 0.311 nan 8.280 nan 0.000 0.570 443 G N 2.085 110.964 108.800 0.131 0.000 2.591 443 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.278 443 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.278 443 G C 1.329 176.271 174.900 0.070 0.000 1.293 443 G CA 0.647 45.796 45.100 0.081 0.000 0.930 443 G HN 0.533 nan 8.290 nan 0.000 0.562 444 R N -0.197 120.331 120.500 0.046 0.000 2.154 444 R HA -0.155 4.185 4.340 -0.000 0.000 0.248 444 R C 1.913 178.237 176.300 0.040 0.000 1.155 444 R CA 2.138 58.254 56.100 0.026 0.000 0.979 444 R CB -0.521 29.788 30.300 0.015 0.000 0.869 444 R HN 0.439 nan 8.270 nan 0.000 0.452 445 N N 0.590 119.331 118.700 0.069 0.000 2.270 445 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 445 N C 1.848 177.403 175.510 0.075 0.000 1.016 445 N CA 1.475 54.569 53.050 0.073 0.000 0.870 445 N CB -0.367 38.177 38.487 0.095 0.000 0.979 445 N HN 0.497 nan 8.380 nan 0.000 0.431 446 G N 0.219 109.084 108.800 0.109 0.000 2.403 446 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 446 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 446 G C 1.657 176.507 174.900 -0.083 0.000 1.154 446 G CA 0.408 45.538 45.100 0.051 0.000 0.784 446 G HN 0.167 nan 8.290 nan 0.000 0.538 447 V N 1.463 121.364 119.914 -0.022 0.000 2.427 447 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 447 V C 2.715 178.867 176.094 0.096 0.000 1.051 447 V CA 2.211 64.533 62.300 0.037 0.000 1.048 447 V CB -0.131 31.701 31.823 0.015 0.000 0.666 447 V HN 0.764 nan 8.190 nan 0.000 0.456 448 E N 0.602 120.841 120.200 0.065 0.000 2.285 448 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 448 E C 2.072 178.739 176.600 0.112 0.000 0.997 448 E CA 1.111 57.557 56.400 0.077 0.000 0.845 448 E CB -0.115 29.610 29.700 0.043 0.000 0.782 448 E HN 0.470 nan 8.360 nan 0.000 0.491 449 K N 1.511 121.980 120.400 0.115 0.000 2.057 449 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 449 K C 2.021 178.746 176.600 0.209 0.000 1.050 449 K CA 1.585 57.958 56.287 0.143 0.000 0.935 449 K CB -0.521 32.077 32.500 0.163 0.000 0.715 449 K HN 0.185 nan 8.250 nan 0.000 0.439 450 A N 0.710 123.686 122.820 0.259 0.000 1.933 450 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 450 A C 2.228 179.927 177.584 0.192 0.000 1.175 450 A CA 1.654 53.840 52.037 0.247 0.000 0.628 450 A CB -0.656 18.345 19.000 0.002 0.000 0.814 450 A HN 0.364 nan 8.150 nan 0.000 0.444 451 I N 0.402 121.160 120.570 0.315 0.000 2.315 451 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 451 I C 2.640 178.928 176.117 0.285 0.000 1.117 451 I CA 1.585 63.125 61.300 0.400 0.000 1.404 451 I CB -0.416 37.776 38.000 0.319 0.000 1.071 451 I HN 0.602 nan 8.210 nan 0.000 0.419 452 E N 1.499 121.805 120.200 0.177 0.000 2.072 452 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 452 E C 2.265 178.913 176.600 0.080 0.000 0.982 452 E CA 1.181 57.653 56.400 0.120 0.000 0.803 452 E CB -0.445 29.303 29.700 0.080 0.000 0.755 452 E HN 0.477 nan 8.360 nan 0.000 0.453 453 I N 0.681 121.287 120.570 0.059 0.000 2.163 453 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 453 I C 2.586 178.683 176.117 -0.032 0.000 1.085 453 I CA 0.833 62.134 61.300 0.001 0.000 1.347 453 I CB -0.145 37.849 38.000 -0.009 0.000 1.044 453 I HN 0.124 nan 8.210 nan 0.000 0.408 454 L N 0.718 121.902 121.223 -0.064 0.000 2.005 454 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 454 L C 2.658 179.497 176.870 -0.052 0.000 1.072 454 L CA 1.739 56.460 54.840 -0.199 0.000 0.744 454 L CB -0.710 40.992 42.059 -0.594 0.000 0.895 454 L HN 0.089 nan 8.230 nan 0.000 0.433 455 R N -0.519 120.074 120.500 0.155 0.000 2.094 455 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 455 R C 1.828 178.192 176.300 0.107 0.000 1.137 455 R CA 2.140 58.385 56.100 0.242 0.000 0.943 455 R CB -0.390 30.055 30.300 0.242 0.000 0.850 455 R HN 0.401 nan 8.270 nan 0.000 0.433 456 D N 0.190 120.628 120.400 0.064 0.000 2.219 456 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 456 D C 1.697 178.003 176.300 0.009 0.000 0.970 456 D CA 1.038 55.056 54.000 0.031 0.000 0.851 456 D CB -0.087 40.725 40.800 0.018 0.000 0.943 456 D HN 0.444 nan 8.370 nan 0.000 0.488 457 E N 0.100 120.296 120.200 -0.007 0.000 2.106 457 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 457 E C 2.270 178.862 176.600 -0.014 0.000 0.984 457 E CA 0.388 56.774 56.400 -0.023 0.000 0.806 457 E CB 0.135 29.805 29.700 -0.050 0.000 0.750 457 E HN 0.340 nan 8.360 nan 0.000 0.458 458 I N 1.558 122.132 120.570 0.006 0.000 2.163 458 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 458 I C 2.337 178.461 176.117 0.013 0.000 1.081 458 I CA 1.252 62.566 61.300 0.024 0.000 1.353 458 I CB -0.472 37.576 38.000 0.081 0.000 1.054 458 I HN 0.098 nan 8.210 nan 0.000 0.407 459 E N 0.914 121.129 120.200 0.024 0.000 2.031 459 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 459 E C 2.264 178.859 176.600 -0.008 0.000 0.994 459 E CA 1.343 57.751 56.400 0.013 0.000 0.800 459 E CB -0.278 29.433 29.700 0.019 0.000 0.752 459 E HN 0.467 nan 8.360 nan 0.000 0.447 460 M N 1.008 120.602 119.600 -0.010 0.000 2.080 460 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 460 M C 2.496 178.772 176.300 -0.041 0.000 1.068 460 M CA 1.264 56.551 55.300 -0.021 0.000 1.109 460 M CB -0.125 32.464 32.600 -0.017 0.000 1.342 460 M HN -0.007 nan 8.290 nan 0.000 0.405 461 S N 0.059 115.729 115.700 -0.050 0.000 2.402 461 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 461 S C 1.769 176.288 174.600 -0.135 0.000 1.021 461 S CA 1.077 59.218 58.200 -0.098 0.000 0.974 461 S CB -0.178 62.964 63.200 -0.098 0.000 0.800 461 S HN 0.390 nan 8.310 nan 0.000 0.484 462 M N 0.623 120.171 119.600 -0.086 0.000 2.117 462 M HA -0.079 4.400 4.480 -0.000 0.000 0.262 462 M C 2.203 178.458 176.300 -0.076 0.000 1.065 462 M CA 1.300 56.551 55.300 -0.082 0.000 1.114 462 M CB -0.036 32.543 32.600 -0.035 0.000 1.361 462 M HN 0.047 nan 8.290 nan 0.000 0.408 463 R N -0.164 120.303 120.500 -0.054 0.000 2.105 463 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 463 R C 1.593 177.859 176.300 -0.057 0.000 1.135 463 R CA 1.350 57.424 56.100 -0.044 0.000 0.967 463 R CB -0.384 29.896 30.300 -0.032 0.000 0.861 463 R HN 0.243 nan 8.270 nan 0.000 0.442 464 L N -0.127 121.049 121.223 -0.078 0.000 2.395 464 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 464 L C 1.652 178.448 176.870 -0.124 0.000 1.130 464 L CA 1.265 56.053 54.840 -0.087 0.000 0.826 464 L CB -0.328 41.682 42.059 -0.081 0.000 0.941 464 L HN 0.250 nan 8.230 nan 0.000 0.451 465 L N -1.079 120.045 121.223 -0.165 0.000 2.477 465 L HA 0.212 4.551 4.340 -0.000 0.000 0.220 465 L C 0.981 177.793 176.870 -0.096 0.000 1.106 465 L CA 0.607 55.334 54.840 -0.188 0.000 0.851 465 L CB -0.008 41.879 42.059 -0.287 0.000 0.994 465 L HN 0.472 nan 8.230 nan 0.000 0.462 466 G N 1.102 109.860 108.800 -0.070 0.000 2.255 466 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.239 466 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.239 466 G C -0.248 174.634 174.900 -0.030 0.000 1.083 466 G CA 0.146 45.222 45.100 -0.039 0.000 0.826 466 G HN 0.278 nan 8.290 nan 0.000 0.493 467 V N -3.744 116.151 119.914 -0.032 0.000 3.159 467 V HA 0.959 5.079 4.120 -0.000 0.000 0.308 467 V C 0.507 176.593 176.094 -0.012 0.000 1.190 467 V CA 0.312 62.601 62.300 -0.017 0.000 1.037 467 V CB 1.826 33.640 31.823 -0.014 0.000 1.060 467 V HN 1.108 nan 8.190 nan 0.000 0.437 468 T N -2.139 112.414 114.554 -0.002 0.000 3.058 468 T HA 0.503 4.853 4.350 -0.000 0.000 0.278 468 T C 0.376 175.083 174.700 0.011 0.000 0.974 468 T CA 0.470 62.572 62.100 0.003 0.000 0.893 468 T CB -0.432 68.438 68.868 0.004 0.000 1.138 468 T HN 1.816 nan 8.240 nan 0.000 0.529 469 S N -0.067 115.641 115.700 0.014 0.000 2.565 469 S HA 0.576 5.045 4.470 -0.000 0.000 0.269 469 S C 0.327 174.941 174.600 0.023 0.000 1.153 469 S CA -0.919 57.293 58.200 0.021 0.000 0.835 469 S CB 0.784 63.999 63.200 0.025 0.000 1.122 469 S HN -0.140 nan 8.310 nan 0.000 0.462 470 I N 1.428 122.015 120.570 0.028 0.000 2.248 470 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 470 I C 2.776 178.911 176.117 0.029 0.000 1.107 470 I CA 2.165 63.484 61.300 0.031 0.000 1.373 470 I CB -1.924 36.095 38.000 0.032 0.000 1.055 470 I HN 0.943 nan 8.210 nan 0.000 0.418 471 A N -0.501 122.335 122.820 0.027 0.000 2.172 471 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 471 A C 2.138 179.736 177.584 0.023 0.000 1.154 471 A CA 0.972 53.024 52.037 0.025 0.000 0.701 471 A CB -0.546 18.469 19.000 0.025 0.000 0.789 471 A HN 0.496 nan 8.150 nan 0.000 0.465 472 E N -0.626 119.587 120.200 0.022 0.000 2.474 472 E HA 0.162 4.512 4.350 -0.000 0.000 0.194 472 E C -0.370 176.244 176.600 0.025 0.000 1.041 472 E CA -0.372 56.040 56.400 0.020 0.000 0.874 472 E CB 0.035 29.744 29.700 0.015 0.000 0.914 472 E HN 0.538 nan 8.360 nan 0.000 0.498 473 L N 2.788 124.030 121.223 0.031 0.000 2.597 473 L HA 0.031 4.371 4.340 -0.000 0.000 0.271 473 L C 0.135 177.034 176.870 0.049 0.000 1.157 473 L CA 0.875 55.742 54.840 0.044 0.000 0.928 473 L CB -0.076 42.014 42.059 0.051 0.000 1.216 473 L HN -0.073 nan 8.230 nan 0.000 0.481 474 K N 4.152 124.585 120.400 0.056 0.000 2.509 474 K HA 0.373 4.693 4.320 -0.000 0.000 0.266 474 K C -2.060 174.579 176.600 0.065 0.000 0.987 474 K CA -1.738 54.579 56.287 0.051 0.000 0.868 474 K CB 1.767 34.290 32.500 0.038 0.000 1.421 474 K HN -0.028 nan 8.250 nan 0.000 0.444 475 P HA -0.169 nan 4.420 nan 0.000 0.226 475 P C 0.121 177.461 177.300 0.066 0.000 1.146 475 P CA 1.329 64.464 63.100 0.059 0.000 0.773 475 P CB -0.062 31.662 31.700 0.040 0.000 0.772 476 D N -2.337 118.100 120.400 0.061 0.000 2.340 476 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 476 D C 1.376 177.725 176.300 0.082 0.000 1.039 476 D CA 0.224 54.261 54.000 0.061 0.000 0.866 476 D CB -0.639 40.188 40.800 0.045 0.000 0.913 476 D HN -0.031 nan 8.370 nan 0.000 0.523 477 L N 0.013 121.300 121.223 0.106 0.000 2.558 477 L HA 0.331 4.671 4.340 -0.000 0.000 0.225 477 L C 0.389 177.403 176.870 0.240 0.000 1.128 477 L CA 0.486 55.415 54.840 0.147 0.000 0.868 477 L CB -0.652 41.489 42.059 0.136 0.000 1.006 477 L HN 0.246 nan 8.230 nan 0.000 0.454 478 L N -0.664 120.665 121.223 0.176 0.000 2.330 478 L HA 0.349 4.688 4.340 -0.000 0.000 0.271 478 L C -0.549 176.381 176.870 0.101 0.000 1.013 478 L CA -0.777 54.152 54.840 0.148 0.000 0.816 478 L CB 2.067 44.177 42.059 0.085 0.000 1.287 478 L HN -0.125 nan 8.230 nan 0.000 0.435 479 D N 1.415 121.871 120.400 0.094 0.000 2.392 479 D HA 0.357 4.997 4.640 -0.000 0.000 0.228 479 D C 0.298 176.633 176.300 0.058 0.000 1.074 479 D CA -0.296 53.752 54.000 0.080 0.000 0.838 479 D CB 1.092 41.958 40.800 0.110 0.000 1.067 479 D HN 0.379 nan 8.370 nan 0.000 0.511 480 L N 2.566 123.809 121.223 0.032 0.000 2.554 480 L HA 0.094 4.433 4.340 -0.000 0.000 0.225 480 L C 2.200 179.075 176.870 0.008 0.000 1.104 480 L CA -0.251 54.597 54.840 0.015 0.000 0.866 480 L CB -0.216 41.846 42.059 0.004 0.000 1.047 480 L HN 0.376 nan 8.230 nan 0.000 0.468 481 S N 0.613 116.316 115.700 0.005 0.000 2.457 481 S HA -0.317 4.153 4.470 -0.000 0.000 0.269 481 S C 1.776 176.368 174.600 -0.013 0.000 1.139 481 S CA 2.657 60.852 58.200 -0.010 0.000 1.176 481 S CB -0.337 62.848 63.200 -0.026 0.000 1.088 481 S HN 0.684 nan 8.310 nan 0.000 0.443 482 T N -0.931 113.617 114.554 -0.009 0.000 3.214 482 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 482 T C 1.236 175.940 174.700 0.006 0.000 1.012 482 T CA -0.216 61.880 62.100 -0.006 0.000 0.901 482 T CB 0.057 68.914 68.868 -0.020 0.000 1.070 482 T HN 0.269 nan 8.240 nan 0.000 0.561 483 L N 0.352 121.574 121.223 -0.001 0.000 2.083 483 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 483 L C 2.232 179.090 176.870 -0.021 0.000 1.083 483 L CA 1.499 56.328 54.840 -0.018 0.000 0.752 483 L CB -0.223 41.819 42.059 -0.028 0.000 0.899 483 L HN 0.255 nan 8.230 nan 0.000 0.433 484 K N 0.144 120.536 120.400 -0.014 0.000 2.459 484 K HA 0.104 4.423 4.320 -0.000 0.000 0.193 484 K C 0.910 177.507 176.600 -0.005 0.000 1.030 484 K CA 0.467 56.748 56.287 -0.010 0.000 1.026 484 K CB 0.022 32.517 32.500 -0.008 0.000 0.809 484 K HN 0.271 nan 8.250 nan 0.000 0.504 485 A N 1.453 124.271 122.820 -0.003 0.000 3.029 485 A HA 0.074 4.394 4.320 -0.000 0.000 0.251 485 A C -0.214 177.374 177.584 0.006 0.000 1.749 485 A CA -0.135 51.903 52.037 0.000 0.000 1.386 485 A CB -0.662 18.337 19.000 -0.002 0.000 1.043 485 A HN 0.166 nan 8.150 nan 0.000 0.638 486 R N 1.222 121.726 120.500 0.006 0.000 2.229 486 R HA 0.458 4.798 4.340 -0.000 0.000 0.328 486 R C -0.216 176.095 176.300 0.018 0.000 1.009 486 R CA 0.403 56.511 56.100 0.014 0.000 0.864 486 R CB 0.671 30.979 30.300 0.014 0.000 1.085 486 R HN 0.538 nan 8.270 nan 0.000 0.453 487 T N -0.738 113.828 114.554 0.020 0.000 2.864 487 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 487 T C -0.895 173.819 174.700 0.024 0.000 1.082 487 T CA -0.778 61.333 62.100 0.018 0.000 1.009 487 T CB 1.921 70.794 68.868 0.009 0.000 1.234 487 T HN 0.225 nan 8.240 nan 0.000 0.526 488 V N 0.911 120.836 119.914 0.018 0.000 2.567 488 V HA 0.682 4.802 4.120 -0.000 0.000 0.298 488 V C 0.786 176.885 176.094 0.009 0.000 1.047 488 V CA -0.405 61.909 62.300 0.022 0.000 0.880 488 V CB 1.386 33.227 31.823 0.031 0.000 1.009 488 V HN 1.339 nan 8.190 nan 0.000 0.429 489 G N 2.644 111.446 108.800 0.004 0.000 2.616 489 G HA2 0.459 4.419 3.960 -0.000 0.000 0.268 489 G HA3 0.459 4.419 3.960 -0.000 0.000 0.268 489 G C 0.091 174.985 174.900 -0.009 0.000 1.213 489 G CA -0.035 45.060 45.100 -0.008 0.000 0.926 489 G HN 1.093 nan 8.290 nan 0.000 0.523 490 V N 0.299 120.202 119.914 -0.019 0.000 2.637 490 V HA 0.338 4.458 4.120 -0.000 0.000 0.296 490 V C -1.693 174.388 176.094 -0.021 0.000 1.046 490 V CA -1.667 60.621 62.300 -0.020 0.000 1.066 490 V CB 0.467 32.274 31.823 -0.027 0.000 0.968 490 V HN 0.604 nan 8.190 nan 0.000 0.483 491 P HA -0.048 nan 4.420 nan 0.000 0.257 491 P C -0.240 177.046 177.300 -0.022 0.000 1.153 491 P CA 0.677 63.772 63.100 -0.009 0.000 0.762 491 P CB -0.087 31.611 31.700 -0.004 0.000 0.743 492 N N 2.141 120.826 118.700 -0.025 0.000 2.508 492 N HA -0.023 4.717 4.740 -0.000 0.000 0.264 492 N C 0.126 175.617 175.510 -0.032 0.000 1.216 492 N CA -0.302 52.720 53.050 -0.046 0.000 0.943 492 N CB 0.393 38.857 38.487 -0.038 0.000 1.113 492 N HN 0.348 nan 8.380 nan 0.000 0.447 493 D N 2.578 122.946 120.400 -0.053 0.000 2.349 493 D HA 0.003 4.643 4.640 -0.000 0.000 0.266 493 D C 1.124 177.455 176.300 0.052 0.000 1.293 493 D CA -0.131 53.863 54.000 -0.010 0.000 0.926 493 D CB 0.792 41.557 40.800 -0.057 0.000 1.090 493 D HN 0.258 nan 8.370 nan 0.000 0.502 494 V N 5.267 125.215 119.914 0.055 0.000 2.214 494 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 494 V C 2.694 178.852 176.094 0.106 0.000 1.047 494 V CA 1.271 63.615 62.300 0.072 0.000 0.998 494 V CB -0.712 31.141 31.823 0.050 0.000 0.633 494 V HN 0.617 nan 8.190 nan 0.000 0.446 495 L N -1.016 120.267 121.223 0.099 0.000 2.137 495 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 495 L C 2.557 179.517 176.870 0.149 0.000 1.085 495 L CA 2.260 57.160 54.840 0.100 0.000 0.760 495 L CB -0.769 41.337 42.059 0.078 0.000 0.893 495 L HN 0.513 nan 8.230 nan 0.000 0.434 496 Y N 0.806 121.125 120.300 0.031 0.000 2.337 496 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 496 Y C 2.149 178.088 175.900 0.064 0.000 1.123 496 Y CA 1.213 59.336 58.100 0.039 0.000 1.201 496 Y CB -0.432 38.034 38.460 0.011 0.000 1.011 496 Y HN 0.226 nan 8.280 nan 0.000 0.545 497 N N -0.318 118.656 118.700 0.456 0.000 2.376 497 N HA -0.099 4.641 4.740 -0.000 0.000 0.177 497 N C 1.498 177.154 175.510 0.244 0.000 1.024 497 N CA 0.696 53.957 53.050 0.353 0.000 0.893 497 N CB 0.030 38.636 38.487 0.197 0.000 0.980 497 N HN 0.414 nan 8.380 nan 0.000 0.439 498 E N 0.963 121.263 120.200 0.166 0.000 2.001 498 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 498 E C 2.186 178.834 176.600 0.080 0.000 0.994 498 E CA 1.438 57.901 56.400 0.104 0.000 0.815 498 E CB 0.039 29.782 29.700 0.073 0.000 0.770 498 E HN 0.195 nan 8.360 nan 0.000 0.453 499 V N -0.503 119.440 119.914 0.049 0.000 2.568 499 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 499 V C 1.108 177.199 176.094 -0.006 0.000 1.072 499 V CA 1.187 63.489 62.300 0.003 0.000 1.084 499 V CB -1.200 30.607 31.823 -0.026 0.000 0.676 499 V HN 0.278 nan 8.190 nan 0.000 0.469 500 Y N 3.750 124.002 120.300 -0.079 0.000 2.620 500 Y HA 0.303 4.853 4.550 -0.000 0.000 0.330 500 Y C 0.626 176.512 175.900 -0.023 0.000 1.186 500 Y CA -0.366 57.686 58.100 -0.080 0.000 1.467 500 Y CB 0.302 38.742 38.460 -0.034 0.000 1.262 500 Y HN 0.585 nan 8.280 nan 0.000 0.550 501 E N 4.914 124.310 120.200 -1.339 0.000 2.199 501 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 501 E C -0.244 175.723 176.600 -1.054 0.000 0.882 501 E CA -1.047 54.838 56.400 -0.859 0.000 0.759 501 E CB 1.647 31.101 29.700 -0.410 0.000 1.148 501 E HN 0.775 nan 8.360 nan 0.000 0.412 502 G N 3.055 111.637 108.800 -0.362 0.000 2.563 502 G HA2 0.380 4.340 3.960 -0.000 0.000 0.283 502 G HA3 0.380 4.340 3.960 -0.000 0.000 0.283 502 G C -1.800 173.081 174.900 -0.032 0.000 1.309 502 G CA -0.959 44.147 45.100 0.011 0.000 1.022 502 G HN 0.415 nan 8.290 nan 0.000 0.501 503 P HA 0.286 nan 4.420 nan 0.000 0.278 503 P C -0.204 177.094 177.300 -0.004 0.000 1.268 503 P CA 0.050 63.158 63.100 0.013 0.000 0.813 503 P CB 0.329 32.050 31.700 0.035 0.000 1.180 504 T N -1.118 113.432 114.554 -0.007 0.000 3.047 504 T HA 0.428 4.778 4.350 -0.000 0.000 0.340 504 T C -0.326 174.367 174.700 -0.012 0.000 1.421 504 T CA -0.542 61.552 62.100 -0.010 0.000 1.090 504 T CB 0.495 69.352 68.868 -0.019 0.000 1.292 504 T HN 0.090 nan 8.240 nan 0.000 0.480 505 L N 1.213 122.430 121.223 -0.011 0.000 2.543 505 L HA 0.554 4.894 4.340 -0.000 0.000 0.231 505 L C 1.257 178.106 176.870 -0.035 0.000 1.194 505 L CA -0.491 54.335 54.840 -0.023 0.000 0.823 505 L CB 0.269 42.315 42.059 -0.021 0.000 1.374 505 L HN 0.565 nan 8.230 nan 0.000 0.507 506 T N -1.143 113.372 114.554 -0.064 0.000 2.729 506 T HA 0.132 4.481 4.350 -0.000 0.000 0.296 506 T C 0.911 175.549 174.700 -0.103 0.000 0.928 506 T CA -0.325 61.723 62.100 -0.086 0.000 1.045 506 T CB 0.341 69.139 68.868 -0.116 0.000 0.902 506 T HN 0.626 nan 8.240 nan 0.000 0.500 507 E N 3.562 123.736 120.200 -0.044 0.000 2.055 507 E HA -0.065 4.285 4.350 -0.000 0.000 0.209 507 E C -0.081 176.595 176.600 0.128 0.000 1.036 507 E CA 1.864 58.281 56.400 0.028 0.000 0.849 507 E CB 0.009 29.731 29.700 0.037 0.000 0.767 507 E HN 0.797 nan 8.360 nan 0.000 0.461 508 F N -3.242 116.705 119.950 -0.005 0.000 2.197 508 F HA -0.108 4.419 4.527 -0.000 0.000 0.318 508 F C -0.042 175.755 175.800 -0.005 0.000 0.649 508 F CA -0.118 57.879 58.000 -0.005 0.000 0.911 508 F CB -0.106 38.891 39.000 -0.005 0.000 4.125 508 F HN 0.015 nan 8.300 nan 0.000 0.138 509 E N 0.033 120.417 120.200 0.308 0.000 2.249 509 E HA 0.458 4.808 4.350 -0.000 0.000 0.170 509 E C 0.057 176.709 176.600 0.086 0.000 0.969 509 E CA 0.473 56.962 56.400 0.148 0.000 0.844 509 E CB -0.067 29.718 29.700 0.141 0.000 2.113 509 E HN 0.650 nan 8.360 nan 0.000 0.438 510 D N -0.106 120.330 120.400 0.060 0.000 1.802 510 D HA 0.484 5.124 4.640 -0.000 0.000 0.271 510 D C 0.509 176.823 176.300 0.023 0.000 1.069 510 D CA 0.943 54.964 54.000 0.034 0.000 0.950 510 D CB -0.600 nan 40.800 nan 0.000 1.260 510 D HN 0.528 nan 8.370 nan 0.000 0.448 511 A N 0.000 122.828 122.820 0.013 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.038 52.037 0.001 0.000 0.836 511 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486