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 2z2r_1_A DATA FIRST_RESID 82 DATA SEQUENCE SGYVGGLPKN VKEKLLSLKT LQSELFEVEK EFQVEMFELE NKFLQKYKPI DATA SEQUENCE WEQRSRIISG QEQPKPEQIA KGQEIVESLN ETELLVDEEE XXXXXXXXXQ DATA SEQUENCE VKGIPSFWLT ALENLPIVCD TITDRDAEVL EYLQDIGLEY LTDGRPGFKL DATA SEQUENCE LFRFDSSANP FFTNDILcKT YFYQKELGYS GDFIYDHAEG cEISWKDNAH DATA SEQUENCE NVTVDLEMRK QRNKTTKQVR TIEKITPIES FFNFFDPPKI QNEDQDEELE DATA SEQUENCE EDLEERLALD YSIGEQLKDK LIPRAVDWFT GAAL 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.651 174.600 0.085 0.000 1.055 82 S CA 0.000 58.241 58.200 0.068 0.000 1.107 82 S CB 0.000 63.224 63.200 0.039 0.000 0.593 83 G N 0.664 109.515 108.800 0.085 0.000 2.432 83 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.219 83 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.219 83 G C 1.045 176.003 174.900 0.098 0.000 1.135 83 G CA 1.446 46.590 45.100 0.073 0.000 0.767 83 G HN 0.450 nan 8.290 nan 0.000 0.550 84 Y N 0.895 121.197 120.300 0.004 0.000 2.014 84 Y HA -0.227 4.322 4.550 -0.002 0.000 0.272 84 Y C 2.885 178.787 175.900 0.004 0.000 1.164 84 Y CA 2.176 60.279 58.100 0.004 0.000 1.114 84 Y CB -0.711 37.752 38.460 0.005 0.000 0.961 84 Y HN 0.056 nan 8.280 nan 0.000 0.489 85 V N 0.199 120.199 119.914 0.143 0.000 2.515 85 V HA -0.152 3.967 4.120 -0.002 0.000 0.250 85 V C 2.214 178.304 176.094 -0.007 0.000 1.058 85 V CA 2.167 64.498 62.300 0.052 0.000 1.064 85 V CB -1.141 30.741 31.823 0.099 0.000 0.675 85 V HN 0.632 nan 8.190 nan 0.000 0.461 86 G N -0.195 108.607 108.800 0.004 0.000 2.402 86 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.216 86 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.216 86 G C 1.399 176.279 174.900 -0.034 0.000 1.162 86 G CA 0.630 45.725 45.100 -0.009 0.000 0.777 86 G HN 0.722 nan 8.290 nan 0.000 0.539 87 G N -0.011 108.753 108.800 -0.060 0.000 3.155 87 G HA2 0.333 4.292 3.960 -0.002 0.000 0.213 87 G HA3 0.333 4.292 3.960 -0.002 0.000 0.213 87 G C 0.495 175.332 174.900 -0.105 0.000 1.196 87 G CA -0.480 44.573 45.100 -0.078 0.000 0.846 87 G HN 0.347 nan 8.290 nan 0.000 0.516 88 L N 0.435 121.598 121.223 -0.100 0.000 2.436 88 L HA 0.278 4.617 4.340 -0.002 0.000 0.265 88 L C -1.898 174.935 176.870 -0.062 0.000 1.168 88 L CA -1.754 53.027 54.840 -0.099 0.000 0.815 88 L CB 1.255 43.267 42.059 -0.078 0.000 1.109 88 L HN -0.034 nan 8.230 nan 0.000 0.462 89 P HA 0.118 nan 4.420 nan 0.000 0.279 89 P C -0.172 177.112 177.300 -0.026 0.000 1.239 89 P CA -0.633 62.445 63.100 -0.037 0.000 0.789 89 P CB 0.631 32.310 31.700 -0.035 0.000 0.933 90 K N 2.876 123.264 120.400 -0.020 0.000 2.030 90 K HA -0.393 3.926 4.320 -0.002 0.000 0.222 90 K C 1.650 178.243 176.600 -0.013 0.000 1.056 90 K CA 1.845 58.123 56.287 -0.015 0.000 0.957 90 K CB -1.246 31.247 32.500 -0.012 0.000 0.727 90 K HN 0.332 nan 8.250 nan 0.000 0.452 91 N N 1.434 120.127 118.700 -0.013 0.000 2.103 91 N HA -0.239 4.499 4.740 -0.002 0.000 0.200 91 N C 1.836 177.341 175.510 -0.009 0.000 1.016 91 N CA 2.796 55.840 53.050 -0.010 0.000 0.890 91 N CB -0.378 38.102 38.487 -0.011 0.000 1.075 91 N HN 0.222 nan 8.380 nan 0.000 0.506 92 V N 1.637 121.543 119.914 -0.013 0.000 2.214 92 V HA -0.241 3.878 4.120 -0.002 0.000 0.244 92 V C 2.564 178.655 176.094 -0.006 0.000 1.045 92 V CA 2.116 64.410 62.300 -0.010 0.000 0.993 92 V CB -0.744 31.066 31.823 -0.021 0.000 0.633 92 V HN 0.387 nan 8.190 nan 0.000 0.449 93 K N -0.023 120.372 120.400 -0.009 0.000 2.090 93 K HA -0.337 3.981 4.320 -0.002 0.000 0.218 93 K C 2.036 178.636 176.600 -0.000 0.000 1.055 93 K CA 2.566 58.851 56.287 -0.004 0.000 0.941 93 K CB -0.481 32.014 32.500 -0.008 0.000 0.722 93 K HN 0.656 nan 8.250 nan 0.000 0.458 94 E N 0.687 120.886 120.200 -0.003 0.000 2.097 94 E HA -0.212 4.136 4.350 -0.002 0.000 0.196 94 E C 1.939 178.540 176.600 0.001 0.000 1.000 94 E CA 1.030 57.429 56.400 -0.001 0.000 0.804 94 E CB -0.085 29.613 29.700 -0.003 0.000 0.740 94 E HN 0.271 nan 8.360 nan 0.000 0.454 95 K N 0.630 121.032 120.400 0.003 0.000 2.063 95 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 95 K C 2.243 178.849 176.600 0.010 0.000 1.048 95 K CA 0.948 57.238 56.287 0.006 0.000 0.928 95 K CB -0.407 32.097 32.500 0.006 0.000 0.713 95 K HN 0.102 nan 8.250 nan 0.000 0.442 96 L N 0.973 122.204 121.223 0.012 0.000 1.973 96 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 96 L C 2.402 179.280 176.870 0.014 0.000 1.073 96 L CA 1.104 55.955 54.840 0.018 0.000 0.746 96 L CB -1.050 41.022 42.059 0.023 0.000 0.891 96 L HN 0.030 nan 8.230 nan 0.000 0.433 97 L N 0.052 121.280 121.223 0.008 0.000 2.056 97 L HA -0.410 3.928 4.340 -0.002 0.000 0.237 97 L C 2.839 179.709 176.870 0.001 0.000 1.106 97 L CA 2.747 57.589 54.840 0.003 0.000 0.829 97 L CB -1.705 40.353 42.059 -0.001 0.000 0.924 97 L HN 0.654 nan 8.230 nan 0.000 0.447 98 S N -0.609 115.092 115.700 0.002 0.000 2.372 98 S HA -0.251 4.218 4.470 -0.002 0.000 0.227 98 S C 2.089 176.692 174.600 0.004 0.000 1.044 98 S CA 1.802 60.003 58.200 0.001 0.000 1.050 98 S CB -0.961 62.241 63.200 0.003 0.000 0.901 98 S HN 0.463 nan 8.310 nan 0.000 0.447 99 L N 0.810 122.039 121.223 0.010 0.000 2.042 99 L HA -0.101 4.237 4.340 -0.002 0.000 0.210 99 L C 2.921 179.801 176.870 0.018 0.000 1.076 99 L CA 1.729 56.579 54.840 0.017 0.000 0.749 99 L CB -0.546 41.527 42.059 0.023 0.000 0.893 99 L HN 0.287 nan 8.230 nan 0.000 0.432 100 K N -0.190 120.218 120.400 0.013 0.000 2.160 100 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 100 K C 1.989 178.577 176.600 -0.020 0.000 1.047 100 K CA 1.692 57.982 56.287 0.005 0.000 0.930 100 K CB -0.400 32.100 32.500 0.000 0.000 0.720 100 K HN 0.172 nan 8.250 nan 0.000 0.450 101 T N 0.524 115.068 114.554 -0.016 0.000 2.701 101 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 101 T C 1.453 176.145 174.700 -0.014 0.000 1.040 101 T CA 1.330 63.415 62.100 -0.025 0.000 1.147 101 T CB -0.167 68.693 68.868 -0.015 0.000 0.865 101 T HN 0.039 nan 8.240 nan 0.000 0.426 102 L N 1.347 122.572 121.223 0.004 0.000 2.187 102 L HA -0.111 4.228 4.340 -0.002 0.000 0.213 102 L C 2.560 179.453 176.870 0.038 0.000 1.100 102 L CA 1.485 56.335 54.840 0.017 0.000 0.765 102 L CB -0.791 41.279 42.059 0.018 0.000 0.904 102 L HN 0.303 nan 8.230 nan 0.000 0.437 103 Q N -0.589 119.238 119.800 0.044 0.000 2.020 103 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 103 Q C 2.314 178.388 176.000 0.124 0.000 0.982 103 Q CA 2.134 58.002 55.803 0.108 0.000 0.838 103 Q CB -0.055 28.745 28.738 0.103 0.000 0.899 103 Q HN 0.459 nan 8.270 nan 0.000 0.423 104 S N 0.728 116.391 115.700 -0.062 0.000 2.370 104 S HA -0.217 4.251 4.470 -0.002 0.000 0.226 104 S C 1.702 176.314 174.600 0.020 0.000 1.033 104 S CA 1.617 59.718 58.200 -0.166 0.000 1.011 104 S CB -0.358 62.734 63.200 -0.180 0.000 0.852 104 S HN 0.459 nan 8.310 nan 0.000 0.457 105 E N 0.694 120.914 120.200 0.033 0.000 2.077 105 E HA -0.092 4.256 4.350 -0.002 0.000 0.193 105 E C 2.109 178.762 176.600 0.089 0.000 0.989 105 E CA 0.627 57.057 56.400 0.051 0.000 0.800 105 E CB -0.215 29.503 29.700 0.030 0.000 0.746 105 E HN 0.255 nan 8.360 nan 0.000 0.452 106 L N 0.504 121.793 121.223 0.110 0.000 1.989 106 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 106 L C 2.154 179.122 176.870 0.164 0.000 1.071 106 L CA 1.700 56.605 54.840 0.108 0.000 0.749 106 L CB -0.822 41.297 42.059 0.099 0.000 0.890 106 L HN 0.104 nan 8.230 nan 0.000 0.431 107 F N 1.113 121.054 119.950 -0.016 0.000 2.063 107 F HA -0.329 4.197 4.527 -0.002 0.000 0.298 107 F C 2.620 178.420 175.800 -0.000 0.000 1.105 107 F CA 2.146 60.138 58.000 -0.012 0.000 1.215 107 F CB -0.653 38.347 39.000 0.001 0.000 0.972 107 F HN 0.204 nan 8.300 nan 0.000 0.483 108 E N 0.134 120.470 120.200 0.226 0.000 2.086 108 E HA -0.227 4.122 4.350 -0.002 0.000 0.205 108 E C 2.174 178.828 176.600 0.090 0.000 1.027 108 E CA 2.232 58.710 56.400 0.129 0.000 0.830 108 E CB -0.468 29.285 29.700 0.090 0.000 0.751 108 E HN 0.277 nan 8.360 nan 0.000 0.456 109 V N -0.563 119.395 119.914 0.075 0.000 2.323 109 V HA -0.171 3.947 4.120 -0.002 0.000 0.244 109 V C 1.989 178.125 176.094 0.070 0.000 1.041 109 V CA 1.954 64.290 62.300 0.059 0.000 1.025 109 V CB -0.872 30.972 31.823 0.035 0.000 0.656 109 V HN 0.170 nan 8.190 nan 0.000 0.451 110 E N 0.926 121.152 120.200 0.042 0.000 2.187 110 E HA -0.328 4.020 4.350 -0.002 0.000 0.199 110 E C 2.110 178.735 176.600 0.041 0.000 1.004 110 E CA 1.788 58.216 56.400 0.046 0.000 0.813 110 E CB -0.227 29.423 29.700 -0.084 0.000 0.736 110 E HN 0.632 nan 8.360 nan 0.000 0.468 111 K N 1.686 122.097 120.400 0.019 0.000 2.002 111 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 111 K C 1.990 178.594 176.600 0.006 0.000 1.048 111 K CA 1.845 58.133 56.287 0.002 0.000 0.930 111 K CB -0.231 32.299 32.500 0.050 0.000 0.714 111 K HN -0.091 nan 8.250 nan 0.000 0.438 112 E N -0.170 120.060 120.200 0.050 0.000 2.110 112 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 112 E C 1.794 178.436 176.600 0.070 0.000 0.988 112 E CA 1.185 57.620 56.400 0.059 0.000 0.804 112 E CB -0.591 29.152 29.700 0.072 0.000 0.745 112 E HN 0.385 nan 8.360 nan 0.000 0.458 113 F N 1.166 121.087 119.950 -0.049 0.000 2.102 113 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 113 F C 1.993 177.742 175.800 -0.084 0.000 1.105 113 F CA 1.634 59.595 58.000 -0.064 0.000 1.239 113 F CB -0.572 38.373 39.000 -0.091 0.000 0.991 113 F HN 0.026 nan 8.300 nan 0.000 0.474 114 Q N 0.608 120.112 119.800 -0.494 0.000 2.096 114 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 114 Q C 2.557 178.347 176.000 -0.351 0.000 0.982 114 Q CA 1.913 57.315 55.803 -0.668 0.000 0.850 114 Q CB -1.116 27.230 28.738 -0.654 0.000 0.901 114 Q HN 0.423 nan 8.270 nan 0.000 0.422 115 V N 1.471 121.304 119.914 -0.136 0.000 2.220 115 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 115 V C 2.240 178.368 176.094 0.057 0.000 1.049 115 V CA 2.154 64.475 62.300 0.035 0.000 1.003 115 V CB -0.717 31.138 31.823 0.054 0.000 0.634 115 V HN 0.397 nan 8.190 nan 0.000 0.444 116 E N -0.567 119.634 120.200 0.002 0.000 2.130 116 E HA -0.320 4.028 4.350 -0.002 0.000 0.196 116 E C 2.117 178.694 176.600 -0.039 0.000 0.998 116 E CA 1.763 58.174 56.400 0.019 0.000 0.806 116 E CB -0.312 29.420 29.700 0.054 0.000 0.738 116 E HN 0.458 nan 8.360 nan 0.000 0.459 117 M N 0.725 120.196 119.600 -0.215 0.000 2.082 117 M HA -0.207 4.272 4.480 -0.002 0.000 0.258 117 M C 1.914 178.159 176.300 -0.092 0.000 1.071 117 M CA 1.538 56.650 55.300 -0.314 0.000 1.103 117 M CB -0.869 31.255 32.600 -0.793 0.000 1.307 117 M HN 0.107 nan 8.290 nan 0.000 0.409 118 F N 0.941 120.791 119.950 -0.167 0.000 2.011 118 F HA -0.247 4.279 4.527 -0.002 0.000 0.296 118 F C 2.154 177.894 175.800 -0.100 0.000 1.144 118 F CA 2.624 60.585 58.000 -0.065 0.000 1.185 118 F CB -0.995 38.065 39.000 0.100 0.000 0.961 118 F HN 0.344 nan 8.300 nan 0.000 0.485 119 E N 0.429 120.650 120.200 0.035 0.000 2.108 119 E HA -0.309 4.040 4.350 -0.002 0.000 0.203 119 E C 2.343 178.882 176.600 -0.101 0.000 1.022 119 E CA 1.881 58.239 56.400 -0.069 0.000 0.823 119 E CB -0.613 29.119 29.700 0.052 0.000 0.744 119 E HN 0.566 nan 8.360 nan 0.000 0.456 120 L N 0.941 122.141 121.223 -0.039 0.000 1.971 120 L HA -0.325 4.014 4.340 -0.002 0.000 0.215 120 L C 2.395 179.274 176.870 0.015 0.000 1.072 120 L CA 1.947 56.804 54.840 0.028 0.000 0.758 120 L CB -0.253 41.809 42.059 0.005 0.000 0.889 120 L HN 0.180 nan 8.230 nan 0.000 0.433 121 E N -0.065 120.048 120.200 -0.145 0.000 2.086 121 E HA -0.333 4.016 4.350 -0.002 0.000 0.200 121 E C 1.859 178.277 176.600 -0.304 0.000 1.012 121 E CA 1.943 58.207 56.400 -0.227 0.000 0.812 121 E CB -0.122 29.334 29.700 -0.408 0.000 0.743 121 E HN 0.556 nan 8.360 nan 0.000 0.453 122 N N 0.968 119.340 118.700 -0.547 0.000 2.007 122 N HA -0.278 4.460 4.740 -0.002 0.000 0.197 122 N C 1.615 177.096 175.510 -0.048 0.000 1.050 122 N CA 2.195 55.006 53.050 -0.398 0.000 0.856 122 N CB -0.242 38.000 38.487 -0.409 0.000 1.050 122 N HN 0.086 nan 8.380 nan 0.000 0.423 123 K N -0.699 119.690 120.400 -0.018 0.000 2.049 123 K HA -0.260 4.059 4.320 -0.002 0.000 0.219 123 K C 2.015 178.612 176.600 -0.006 0.000 1.056 123 K CA 2.176 58.466 56.287 0.005 0.000 0.946 123 K CB -0.663 31.860 32.500 0.039 0.000 0.723 123 K HN 0.302 nan 8.250 nan 0.000 0.453 124 F N 0.732 120.678 119.950 -0.007 0.000 2.216 124 F HA -0.150 4.375 4.527 -0.002 0.000 0.300 124 F C 2.242 178.156 175.800 0.191 0.000 1.085 124 F CA 0.760 58.763 58.000 0.004 0.000 1.326 124 F CB -0.257 38.776 39.000 0.054 0.000 1.027 124 F HN 0.150 nan 8.300 nan 0.000 0.497 125 L N 0.349 121.875 121.223 0.505 0.000 1.989 125 L HA -0.265 4.074 4.340 -0.002 0.000 0.211 125 L C 2.394 179.454 176.870 0.317 0.000 1.071 125 L CA 1.791 56.980 54.840 0.581 0.000 0.749 125 L CB -0.882 41.474 42.059 0.494 0.000 0.890 125 L HN 0.047 nan 8.230 nan 0.000 0.431 126 Q N 0.245 120.141 119.800 0.159 0.000 2.290 126 Q HA -0.269 4.070 4.340 -0.002 0.000 0.211 126 Q C 2.116 178.089 176.000 -0.045 0.000 0.991 126 Q CA 1.944 57.777 55.803 0.050 0.000 0.893 126 Q CB -0.467 28.268 28.738 -0.006 0.000 0.913 126 Q HN 0.651 nan 8.270 nan 0.000 0.428 127 K N -0.969 119.345 120.400 -0.143 0.000 2.128 127 K HA -0.003 4.315 4.320 -0.002 0.000 0.202 127 K C 2.111 178.512 176.600 -0.331 0.000 1.050 127 K CA 0.548 56.663 56.287 -0.287 0.000 0.966 127 K CB -0.087 32.130 32.500 -0.472 0.000 0.759 127 K HN 0.170 nan 8.250 nan 0.000 0.454 128 Y N 2.254 122.342 120.300 -0.354 0.000 2.165 128 Y HA -0.214 4.334 4.550 -0.002 0.000 0.286 128 Y C 2.208 177.583 175.900 -0.875 0.000 1.155 128 Y CA 1.220 58.837 58.100 -0.804 0.000 1.164 128 Y CB -0.320 37.387 38.460 -1.256 0.000 0.978 128 Y HN -0.025 nan 8.280 nan 0.000 0.513 129 K N -0.087 120.197 120.400 -0.194 0.000 1.990 129 K HA -0.234 4.085 4.320 -0.002 0.000 0.225 129 K C -0.370 176.271 176.600 0.069 0.000 1.053 129 K CA 2.380 58.746 56.287 0.131 0.000 0.982 129 K CB -1.785 30.829 32.500 0.190 0.000 0.734 129 K HN 0.163 nan 8.250 nan 0.000 0.448 130 P HA -0.225 nan 4.420 nan 0.000 0.219 130 P C 1.291 178.590 177.300 -0.002 0.000 1.153 130 P CA 1.492 64.590 63.100 -0.002 0.000 0.865 130 P CB -0.050 31.620 31.700 -0.049 0.000 0.788 131 I N -2.610 117.915 120.570 -0.076 0.000 2.162 131 I HA -0.209 3.960 4.170 -0.002 0.000 0.238 131 I C 2.344 178.525 176.117 0.107 0.000 1.076 131 I CA 1.290 62.558 61.300 -0.053 0.000 1.353 131 I CB -0.745 37.149 38.000 -0.177 0.000 1.063 131 I HN 0.016 nan 8.210 nan 0.000 0.408 132 W N 1.584 122.941 121.300 0.096 0.000 2.318 132 W HA -0.197 4.461 4.660 -0.002 0.000 0.313 132 W C 2.521 179.096 176.519 0.093 0.000 1.221 132 W CA 1.014 58.424 57.345 0.110 0.000 1.266 132 W CB -1.307 28.237 29.460 0.139 0.000 1.150 132 W HN 0.278 nan 8.180 nan 0.000 0.496 133 E N -0.367 120.026 120.200 0.322 0.000 2.219 133 E HA -0.235 4.114 4.350 -0.002 0.000 0.198 133 E C 2.173 178.856 176.600 0.137 0.000 0.998 133 E CA 1.052 57.571 56.400 0.199 0.000 0.818 133 E CB -0.153 29.635 29.700 0.146 0.000 0.741 133 E HN 0.232 nan 8.360 nan 0.000 0.477 134 Q N 0.482 120.356 119.800 0.122 0.000 2.033 134 Q HA -0.122 4.217 4.340 -0.002 0.000 0.196 134 Q C 2.224 178.255 176.000 0.052 0.000 0.970 134 Q CA 1.387 57.230 55.803 0.067 0.000 0.828 134 Q CB -0.027 28.736 28.738 0.042 0.000 0.895 134 Q HN 0.321 nan 8.270 nan 0.000 0.440 135 R N 0.349 120.897 120.500 0.080 0.000 2.152 135 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 135 R C 2.297 178.579 176.300 -0.030 0.000 1.117 135 R CA 1.654 57.758 56.100 0.007 0.000 0.981 135 R CB -0.735 29.593 30.300 0.046 0.000 0.870 135 R HN 0.171 nan 8.270 nan 0.000 0.451 136 S N 1.520 117.269 115.700 0.083 0.000 2.365 136 S HA -0.239 4.229 4.470 -0.002 0.000 0.221 136 S C 2.091 176.705 174.600 0.024 0.000 1.037 136 S CA 1.236 59.503 58.200 0.112 0.000 1.060 136 S CB -0.548 62.752 63.200 0.167 0.000 0.974 136 S HN 0.450 nan 8.310 nan 0.000 0.427 137 R N 0.769 121.284 120.500 0.025 0.000 2.094 137 R HA -0.060 4.278 4.340 -0.002 0.000 0.239 137 R C 2.402 178.671 176.300 -0.052 0.000 1.137 137 R CA 1.783 57.882 56.100 -0.001 0.000 0.943 137 R CB -0.837 29.469 30.300 0.010 0.000 0.850 137 R HN 0.432 nan 8.270 nan 0.000 0.433 138 I N 0.892 121.414 120.570 -0.079 0.000 2.315 138 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 138 I C 2.221 178.216 176.117 -0.204 0.000 1.125 138 I CA 1.562 62.786 61.300 -0.127 0.000 1.392 138 I CB -0.884 37.029 38.000 -0.145 0.000 1.065 138 I HN 0.216 nan 8.210 nan 0.000 0.424 139 I N -0.278 120.141 120.570 -0.251 0.000 2.852 139 I HA -0.105 4.064 4.170 -0.002 0.000 0.264 139 I C 2.359 178.377 176.117 -0.165 0.000 1.179 139 I CA 0.470 61.554 61.300 -0.361 0.000 1.480 139 I CB -0.143 37.528 38.000 -0.548 0.000 1.111 139 I HN 0.033 nan 8.210 nan 0.000 0.441 140 S N 0.268 115.927 115.700 -0.068 0.000 2.377 140 S HA 0.061 4.529 4.470 -0.002 0.000 0.223 140 S C 1.752 176.335 174.600 -0.027 0.000 1.030 140 S CA 1.195 59.390 58.200 -0.010 0.000 0.970 140 S CB 0.082 63.296 63.200 0.023 0.000 0.830 140 S HN 0.662 nan 8.310 nan 0.000 0.473 141 G N 0.609 109.381 108.800 -0.046 0.000 2.184 141 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.206 141 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.206 141 G C 0.645 175.532 174.900 -0.022 0.000 0.995 141 G CA 0.443 45.518 45.100 -0.042 0.000 0.651 141 G HN 0.438 nan 8.290 nan 0.000 0.511 142 Q N 0.150 119.943 119.800 -0.012 0.000 2.226 142 Q HA 0.045 4.384 4.340 -0.002 0.000 0.204 142 Q C 0.789 176.786 176.000 -0.005 0.000 0.975 142 Q CA 1.461 57.264 55.803 -0.000 0.000 0.866 142 Q CB 0.086 28.832 28.738 0.012 0.000 0.915 142 Q HN 0.672 nan 8.270 nan 0.000 0.440 143 E N -0.337 119.854 120.200 -0.015 0.000 2.314 143 E HA 0.188 4.537 4.350 -0.002 0.000 0.272 143 E C -1.277 175.306 176.600 -0.028 0.000 0.884 143 E CA -0.620 55.771 56.400 -0.016 0.000 0.753 143 E CB 1.571 31.264 29.700 -0.011 0.000 1.213 143 E HN 0.045 nan 8.360 nan 0.000 0.432 144 Q N 1.627 121.412 119.800 -0.025 0.000 2.193 144 Q HA 0.479 4.817 4.340 -0.002 0.000 0.246 144 Q C -2.314 173.667 176.000 -0.031 0.000 0.959 144 Q CA -2.038 53.747 55.803 -0.030 0.000 0.904 144 Q CB 0.967 29.691 28.738 -0.023 0.000 1.238 144 Q HN 0.371 nan 8.270 nan 0.000 0.469 145 P HA 0.150 nan 4.420 nan 0.000 0.280 145 P C -0.930 176.356 177.300 -0.024 0.000 1.244 145 P CA -0.408 62.673 63.100 -0.033 0.000 0.784 145 P CB 0.611 32.288 31.700 -0.038 0.000 0.913 146 K N 4.306 124.693 120.400 -0.021 0.000 2.201 146 K HA 0.249 4.567 4.320 -0.002 0.000 0.278 146 K C -2.117 174.473 176.600 -0.015 0.000 1.027 146 K CA -2.356 53.921 56.287 -0.016 0.000 0.909 146 K CB -0.012 32.480 32.500 -0.015 0.000 1.062 146 K HN 0.174 nan 8.250 nan 0.000 0.465 147 P HA -0.238 nan 4.420 nan 0.000 0.218 147 P C 0.702 177.995 177.300 -0.011 0.000 1.147 147 P CA 1.471 64.564 63.100 -0.012 0.000 0.827 147 P CB 0.276 31.970 31.700 -0.010 0.000 0.778 148 E N -0.219 119.974 120.200 -0.012 0.000 2.048 148 E HA -0.271 4.078 4.350 -0.002 0.000 0.202 148 E C 2.102 178.695 176.600 -0.012 0.000 1.021 148 E CA 1.368 57.761 56.400 -0.011 0.000 0.825 148 E CB -0.619 29.074 29.700 -0.012 0.000 0.756 148 E HN 0.483 nan 8.360 nan 0.000 0.454 149 Q N 0.318 120.110 119.800 -0.014 0.000 2.020 149 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 149 Q C 2.457 178.449 176.000 -0.014 0.000 0.982 149 Q CA 1.084 56.878 55.803 -0.015 0.000 0.838 149 Q CB -0.201 28.526 28.738 -0.019 0.000 0.899 149 Q HN 0.279 nan 8.270 nan 0.000 0.423 150 I N 1.441 122.002 120.570 -0.015 0.000 2.091 150 I HA -0.349 3.819 4.170 -0.002 0.000 0.240 150 I C 2.482 178.593 176.117 -0.009 0.000 1.046 150 I CA 1.885 63.177 61.300 -0.013 0.000 1.306 150 I CB -1.646 36.346 38.000 -0.013 0.000 1.018 150 I HN 0.209 nan 8.210 nan 0.000 0.404 151 A N 0.861 123.676 122.820 -0.009 0.000 1.845 151 A HA -0.278 4.040 4.320 -0.002 0.000 0.215 151 A C 2.322 179.902 177.584 -0.007 0.000 1.195 151 A CA 2.393 54.426 52.037 -0.007 0.000 0.616 151 A CB -0.703 18.292 19.000 -0.007 0.000 0.832 151 A HN 0.355 nan 8.150 nan 0.000 0.443 152 K N 0.208 120.603 120.400 -0.008 0.000 2.173 152 K HA -0.135 4.183 4.320 -0.002 0.000 0.207 152 K C 1.744 178.340 176.600 -0.006 0.000 1.046 152 K CA 2.058 58.341 56.287 -0.007 0.000 0.929 152 K CB -1.053 31.442 32.500 -0.008 0.000 0.720 152 K HN 0.367 nan 8.250 nan 0.000 0.453 153 G N -0.088 108.709 108.800 -0.006 0.000 2.403 153 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.216 153 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.216 153 G C 1.324 176.222 174.900 -0.002 0.000 1.154 153 G CA 0.538 45.635 45.100 -0.004 0.000 0.784 153 G HN 0.448 nan 8.290 nan 0.000 0.538 154 Q N -0.030 119.769 119.800 -0.003 0.000 2.050 154 Q HA -0.115 4.223 4.340 -0.002 0.000 0.202 154 Q C 2.350 178.349 176.000 -0.003 0.000 0.980 154 Q CA 1.283 57.085 55.803 -0.002 0.000 0.840 154 Q CB -0.242 28.495 28.738 -0.003 0.000 0.898 154 Q HN 0.598 nan 8.270 nan 0.000 0.424 155 E N 0.578 120.776 120.200 -0.004 0.000 2.187 155 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 155 E C 1.770 178.367 176.600 -0.004 0.000 1.004 155 E CA 1.002 57.400 56.400 -0.004 0.000 0.813 155 E CB -0.011 29.686 29.700 -0.005 0.000 0.736 155 E HN 0.370 nan 8.360 nan 0.000 0.468 156 I N -0.554 120.014 120.570 -0.003 0.000 2.585 156 I HA -0.159 4.010 4.170 -0.002 0.000 0.254 156 I C 2.116 178.231 176.117 -0.003 0.000 1.129 156 I CA 0.196 61.495 61.300 -0.003 0.000 1.455 156 I CB 0.051 38.051 38.000 -0.000 0.000 1.111 156 I HN 0.007 nan 8.210 nan 0.000 0.433 157 V N 0.972 120.885 119.914 -0.002 0.000 2.261 157 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 157 V C 2.466 178.557 176.094 -0.006 0.000 1.047 157 V CA 2.138 64.436 62.300 -0.003 0.000 1.015 157 V CB -0.753 31.070 31.823 -0.000 0.000 0.642 157 V HN 0.458 nan 8.190 nan 0.000 0.446 158 E N 0.392 120.589 120.200 -0.005 0.000 2.023 158 E HA -0.282 4.066 4.350 -0.002 0.000 0.196 158 E C 2.421 179.017 176.600 -0.007 0.000 1.003 158 E CA 1.693 58.090 56.400 -0.006 0.000 0.809 158 E CB -0.346 29.351 29.700 -0.005 0.000 0.755 158 E HN 0.480 nan 8.360 nan 0.000 0.449 159 S N -0.410 115.286 115.700 -0.007 0.000 2.423 159 S HA -0.138 4.331 4.470 -0.002 0.000 0.238 159 S C 1.700 176.295 174.600 -0.009 0.000 1.028 159 S CA 1.096 59.292 58.200 -0.007 0.000 1.000 159 S CB -0.144 63.053 63.200 -0.006 0.000 0.797 159 S HN 0.331 nan 8.310 nan 0.000 0.487 160 L N 0.748 121.965 121.223 -0.010 0.000 2.616 160 L HA 0.315 4.653 4.340 -0.002 0.000 0.229 160 L C 0.820 177.681 176.870 -0.016 0.000 1.110 160 L CA 0.141 54.972 54.840 -0.014 0.000 0.884 160 L CB -0.501 41.549 42.059 -0.016 0.000 1.115 160 L HN 0.445 nan 8.230 nan 0.000 0.481 161 N N 1.181 119.873 118.700 -0.013 0.000 2.708 161 N HA -0.223 4.516 4.740 -0.002 0.000 0.255 161 N C 0.682 176.182 175.510 -0.017 0.000 1.046 161 N CA 0.289 53.331 53.050 -0.014 0.000 0.715 161 N CB -0.201 38.277 38.487 -0.014 0.000 0.895 161 N HN 0.459 nan 8.380 nan 0.000 0.545 162 E N -0.797 119.394 120.200 -0.015 0.000 2.206 162 E HA -0.003 4.346 4.350 -0.002 0.000 0.195 162 E C 1.156 177.748 176.600 -0.014 0.000 0.935 162 E CA 1.067 57.456 56.400 -0.018 0.000 0.875 162 E CB 0.271 29.961 29.700 -0.016 0.000 0.841 162 E HN 0.580 nan 8.360 nan 0.000 0.477 163 T N 0.552 115.101 114.554 -0.009 0.000 12.532 163 T HA -0.379 3.970 4.350 -0.002 0.000 0.419 163 T C 1.224 175.921 174.700 -0.005 0.000 1.444 163 T CA 2.178 64.274 62.100 -0.007 0.000 2.384 163 T CB -1.366 67.496 68.868 -0.009 0.000 2.842 163 T HN 0.351 nan 8.240 nan 0.000 0.787 164 E N 1.364 121.560 120.200 -0.008 0.000 2.279 164 E HA -0.166 4.183 4.350 -0.002 0.000 0.205 164 E C 1.642 178.244 176.600 0.004 0.000 1.028 164 E CA 1.510 57.906 56.400 -0.007 0.000 0.830 164 E CB -0.419 29.272 29.700 -0.016 0.000 0.736 164 E HN 0.580 nan 8.360 nan 0.000 0.478 165 L N 0.970 122.198 121.223 0.008 0.000 2.653 165 L HA 0.167 4.506 4.340 -0.002 0.000 0.232 165 L C 0.146 177.023 176.870 0.013 0.000 1.169 165 L CA -0.287 54.565 54.840 0.019 0.000 0.951 165 L CB 0.149 42.222 42.059 0.024 0.000 1.181 165 L HN 0.031 nan 8.230 nan 0.000 0.460 166 L N -0.228 120.999 121.223 0.007 0.000 2.325 166 L HA 0.443 4.781 4.340 -0.002 0.000 0.279 166 L C -0.065 176.808 176.870 0.005 0.000 1.054 166 L CA -0.700 54.143 54.840 0.004 0.000 0.804 166 L CB 1.717 43.776 42.059 0.001 0.000 1.200 166 L HN -0.205 nan 8.230 nan 0.000 0.436 167 V N -0.586 119.330 119.914 0.004 0.000 3.096 167 V HA 0.338 4.457 4.120 -0.002 0.000 0.319 167 V C -0.262 175.833 176.094 0.002 0.000 1.082 167 V CA -1.014 61.289 62.300 0.004 0.000 1.022 167 V CB 1.624 33.449 31.823 0.003 0.000 1.103 167 V HN 0.797 nan 8.190 nan 0.000 0.455 168 D N 0.574 120.976 120.400 0.002 0.000 2.348 168 D HA 0.160 4.798 4.640 -0.002 0.000 0.249 168 D C -0.230 176.071 176.300 0.001 0.000 1.110 168 D CA -0.615 53.386 54.000 0.001 0.000 0.967 168 D CB 1.154 41.955 40.800 0.002 0.000 1.139 168 D HN 0.806 nan 8.370 nan 0.000 0.466 169 E N 0.092 120.292 120.200 0.000 0.000 2.166 169 E HA 0.357 4.705 4.350 -0.002 0.000 0.279 169 E C -0.747 175.853 176.600 0.000 0.000 1.095 169 E CA -0.395 56.005 56.400 -0.000 0.000 0.888 169 E CB 0.260 29.959 29.700 -0.001 0.000 1.041 169 E HN 0.438 nan 8.360 nan 0.000 0.414 170 E N 3.171 123.371 120.200 -0.000 0.000 3.843 170 E HA -0.001 4.347 4.350 -0.002 0.000 0.391 170 E C -1.031 175.569 176.600 -0.000 0.000 1.038 170 E CA -0.268 56.132 56.400 0.000 0.000 0.745 170 E CB 0.829 30.530 29.700 0.001 0.000 1.301 170 E HN 0.631 nan 8.360 nan 0.000 0.504 182 V N 0.673 120.590 119.914 0.005 0.000 3.369 182 V HA 0.629 4.748 4.120 -0.002 0.000 0.309 182 V C -0.296 175.796 176.094 -0.005 0.000 1.069 182 V CA -0.756 61.546 62.300 0.004 0.000 1.042 182 V CB 1.057 32.884 31.823 0.008 0.000 1.192 182 V HN 0.331 nan 8.190 nan 0.000 0.447 183 K N 1.276 121.673 120.400 -0.005 0.000 2.299 183 K HA 0.595 4.913 4.320 -0.002 0.000 0.268 183 K C 0.332 176.918 176.600 -0.024 0.000 1.075 183 K CA 0.453 56.733 56.287 -0.011 0.000 0.936 183 K CB 0.160 32.659 32.500 -0.001 0.000 1.228 183 K HN 1.877 nan 8.250 nan 0.000 0.454 184 G N 5.438 114.212 108.800 -0.043 0.000 2.353 184 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.294 184 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.294 184 G C 0.097 174.929 174.900 -0.113 0.000 1.077 184 G CA 0.153 45.206 45.100 -0.079 0.000 1.098 184 G HN 1.264 nan 8.290 nan 0.000 0.511 185 I N -1.368 119.138 120.570 -0.107 0.000 7.699 185 I HA -0.141 4.027 4.170 -0.002 0.000 0.126 185 I C -1.786 174.301 176.117 -0.051 0.000 1.644 185 I CA 0.099 61.330 61.300 -0.116 0.000 2.307 185 I CB 0.389 38.215 38.000 -0.290 0.000 3.328 185 I HN 0.284 nan 8.210 nan 0.000 0.244 186 P HA 0.132 nan 4.420 nan 0.000 0.268 186 P C 0.117 177.507 177.300 0.150 0.000 1.205 186 P CA 0.301 63.447 63.100 0.076 0.000 0.771 186 P CB 0.782 32.529 31.700 0.078 0.000 0.858 187 S N 0.543 116.323 115.700 0.134 0.000 3.425 187 S HA -0.255 4.214 4.470 -0.002 0.000 0.377 187 S C 0.741 175.497 174.600 0.261 0.000 0.989 187 S CA 0.415 58.720 58.200 0.175 0.000 1.183 187 S CB -1.892 61.396 63.200 0.147 0.000 0.908 187 S HN 0.521 nan 8.310 nan 0.000 0.472 188 F N 1.000 120.963 119.950 0.021 0.000 1.993 188 F HA -0.105 4.420 4.527 -0.002 0.000 0.297 188 F C 1.874 177.695 175.800 0.034 0.000 1.177 188 F CA 1.853 59.750 58.000 -0.173 0.000 1.182 188 F CB -0.847 37.823 39.000 -0.550 0.000 0.958 188 F HN 0.417 nan 8.300 nan 0.000 0.496 189 W N 0.417 121.589 121.300 -0.213 0.000 2.341 189 W HA -0.219 4.440 4.660 -0.002 0.000 0.283 189 W C 2.429 178.845 176.519 -0.171 0.000 1.215 189 W CA 0.701 57.870 57.345 -0.294 0.000 1.211 189 W CB -0.521 28.878 29.460 -0.102 0.000 1.131 189 W HN 0.187 nan 8.180 nan 0.000 0.552 190 L N 0.313 121.639 121.223 0.171 0.000 2.023 190 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 190 L C 1.983 178.877 176.870 0.040 0.000 1.073 190 L CA 2.347 57.240 54.840 0.089 0.000 0.745 190 L CB -1.487 40.640 42.059 0.114 0.000 0.900 190 L HN -0.072 nan 8.230 nan 0.000 0.435 191 T N 1.149 115.753 114.554 0.083 0.000 2.684 191 T HA -0.178 4.170 4.350 -0.002 0.000 0.267 191 T C 2.006 176.706 174.700 -0.000 0.000 1.036 191 T CA 1.637 63.766 62.100 0.049 0.000 1.148 191 T CB -0.534 68.403 68.868 0.114 0.000 0.863 191 T HN 0.545 nan 8.240 nan 0.000 0.436 192 A N 1.759 124.571 122.820 -0.013 0.000 1.848 192 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 192 A C 2.324 179.877 177.584 -0.051 0.000 1.220 192 A CA 1.831 53.841 52.037 -0.046 0.000 0.645 192 A CB -1.284 17.582 19.000 -0.223 0.000 0.842 192 A HN 0.475 nan 8.150 nan 0.000 0.451 193 L N -0.395 120.778 121.223 -0.084 0.000 2.151 193 L HA -0.271 4.067 4.340 -0.002 0.000 0.215 193 L C 2.569 179.352 176.870 -0.145 0.000 1.084 193 L CA 1.624 56.368 54.840 -0.159 0.000 0.764 193 L CB -0.646 41.291 42.059 -0.203 0.000 0.891 193 L HN 0.492 nan 8.230 nan 0.000 0.435 194 E N -0.127 120.020 120.200 -0.088 0.000 2.265 194 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 194 E C 1.539 178.115 176.600 -0.040 0.000 0.996 194 E CA 1.287 57.649 56.400 -0.064 0.000 0.832 194 E CB -0.220 29.457 29.700 -0.039 0.000 0.756 194 E HN 0.741 nan 8.360 nan 0.000 0.491 195 N N 0.225 118.918 118.700 -0.012 0.000 2.436 195 N HA -0.018 4.721 4.740 -0.002 0.000 0.178 195 N C 0.495 176.037 175.510 0.052 0.000 1.026 195 N CA -0.334 52.754 53.050 0.064 0.000 0.880 195 N CB 0.172 38.764 38.487 0.176 0.000 1.061 195 N HN -0.039 nan 8.380 nan 0.000 0.434 196 L N 3.938 125.081 121.223 -0.133 0.000 2.865 196 L HA 0.005 4.343 4.340 -0.002 0.000 0.283 196 L C -1.782 174.952 176.870 -0.226 0.000 1.101 196 L CA -0.737 53.832 54.840 -0.451 0.000 1.061 196 L CB -0.187 41.435 42.059 -0.728 0.000 1.437 196 L HN -0.015 nan 8.230 nan 0.000 0.460 197 P HA -0.382 nan 4.420 nan 0.000 0.224 197 P C 1.559 178.834 177.300 -0.043 0.000 0.837 197 P CA 2.409 65.498 63.100 -0.019 0.000 1.060 197 P CB 0.016 31.734 31.700 0.030 0.000 0.717 198 I N -2.226 118.307 120.570 -0.063 0.000 2.286 198 I HA -0.129 4.039 4.170 -0.002 0.000 0.245 198 I C 2.378 178.459 176.117 -0.060 0.000 1.104 198 I CA 1.459 62.732 61.300 -0.045 0.000 1.397 198 I CB -1.367 36.612 38.000 -0.035 0.000 1.072 198 I HN -0.100 nan 8.210 nan 0.000 0.417 199 V N 1.971 121.821 119.914 -0.107 0.000 2.229 199 V HA -0.305 3.814 4.120 -0.002 0.000 0.243 199 V C 2.961 178.998 176.094 -0.094 0.000 1.042 199 V CA 1.918 64.151 62.300 -0.111 0.000 1.000 199 V CB -0.890 30.824 31.823 -0.182 0.000 0.637 199 V HN 0.670 nan 8.190 nan 0.000 0.446 200 C N 0.299 119.527 119.300 -0.120 0.000 2.383 200 C HA -0.285 4.173 4.460 -0.002 0.000 0.271 200 C C 1.627 176.586 174.990 -0.051 0.000 1.138 200 C CA 0.870 59.833 59.018 -0.093 0.000 1.836 200 C CB -1.717 25.982 27.740 -0.069 0.000 2.155 200 C HN 0.554 nan 8.230 nan 0.000 0.460 201 D N 0.781 121.163 120.400 -0.031 0.000 2.977 201 D HA 0.201 4.839 4.640 -0.002 0.000 0.241 201 D C 1.234 177.539 176.300 0.007 0.000 1.206 201 D CA 0.675 54.671 54.000 -0.008 0.000 0.902 201 D CB 0.071 40.871 40.800 -0.002 0.000 1.131 201 D HN 0.734 nan 8.370 nan 0.000 0.447 202 T N -1.092 113.469 114.554 0.012 0.000 3.304 202 T HA 0.069 4.417 4.350 -0.002 0.000 0.269 202 T C 0.458 175.213 174.700 0.091 0.000 0.895 202 T CA -0.306 61.832 62.100 0.063 0.000 0.948 202 T CB 0.314 69.241 68.868 0.097 0.000 1.242 202 T HN 0.218 nan 8.240 nan 0.000 0.522 203 I N 3.684 124.260 120.570 0.011 0.000 2.648 203 I HA 0.471 4.640 4.170 -0.002 0.000 0.284 203 I C 0.143 176.285 176.117 0.042 0.000 1.153 203 I CA -0.177 61.119 61.300 -0.006 0.000 1.426 203 I CB 0.142 38.057 38.000 -0.142 0.000 1.381 203 I HN 0.137 nan 8.210 nan 0.000 0.571 204 T N 0.940 115.545 114.554 0.085 0.000 2.887 204 T HA 0.385 4.734 4.350 -0.002 0.000 0.288 204 T C 0.533 175.271 174.700 0.063 0.000 1.021 204 T CA -0.595 61.545 62.100 0.067 0.000 1.000 204 T CB 1.503 70.415 68.868 0.074 0.000 1.034 204 T HN 0.603 nan 8.240 nan 0.000 0.467 205 D N 0.861 121.288 120.400 0.045 0.000 2.345 205 D HA -0.223 4.415 4.640 -0.002 0.000 0.190 205 D C 1.879 178.210 176.300 0.053 0.000 1.024 205 D CA 1.711 55.737 54.000 0.045 0.000 0.893 205 D CB -0.111 40.710 40.800 0.035 0.000 0.907 205 D HN 0.625 nan 8.370 nan 0.000 0.452 206 R N -0.153 120.375 120.500 0.046 0.000 2.115 206 R HA -0.078 4.261 4.340 -0.002 0.000 0.226 206 R C 1.294 177.609 176.300 0.025 0.000 1.100 206 R CA 1.250 57.367 56.100 0.029 0.000 0.980 206 R CB 0.112 30.413 30.300 0.001 0.000 0.875 206 R HN 0.170 nan 8.270 nan 0.000 0.445 207 D N -0.117 120.349 120.400 0.109 0.000 2.183 207 D HA -0.044 4.594 4.640 -0.002 0.000 0.203 207 D C 1.646 178.064 176.300 0.196 0.000 0.969 207 D CA 1.082 55.235 54.000 0.255 0.000 0.842 207 D CB -0.015 41.008 40.800 0.371 0.000 0.957 207 D HN 0.271 nan 8.370 nan 0.000 0.484 208 A N 1.315 124.202 122.820 0.111 0.000 1.859 208 A HA -0.288 4.030 4.320 -0.002 0.000 0.217 208 A C 1.987 179.656 177.584 0.142 0.000 1.198 208 A CA 1.664 53.762 52.037 0.101 0.000 0.629 208 A CB -0.723 18.322 19.000 0.075 0.000 0.830 208 A HN 0.179 nan 8.150 nan 0.000 0.446 209 E N -0.476 119.799 120.200 0.126 0.000 2.136 209 E HA -0.205 4.143 4.350 -0.002 0.000 0.202 209 E C 2.000 178.740 176.600 0.232 0.000 1.019 209 E CA 1.706 58.230 56.400 0.206 0.000 0.819 209 E CB -0.448 29.398 29.700 0.243 0.000 0.739 209 E HN 0.490 nan 8.360 nan 0.000 0.458 210 V N 1.242 121.089 119.914 -0.112 0.000 2.323 210 V HA -0.206 3.912 4.120 -0.002 0.000 0.244 210 V C 2.335 178.711 176.094 0.471 0.000 1.041 210 V CA 1.260 63.450 62.300 -0.183 0.000 1.025 210 V CB -0.469 31.086 31.823 -0.446 0.000 0.656 210 V HN 0.227 nan 8.190 nan 0.000 0.451 211 L N -0.041 121.473 121.223 0.484 0.000 2.349 211 L HA -0.197 4.142 4.340 -0.002 0.000 0.220 211 L C 2.439 179.539 176.870 0.384 0.000 1.130 211 L CA 1.230 56.364 54.840 0.490 0.000 0.791 211 L CB -0.538 41.661 42.059 0.234 0.000 0.918 211 L HN 0.362 nan 8.230 nan 0.000 0.444 212 E N -0.572 119.832 120.200 0.340 0.000 2.333 212 E HA -0.185 4.164 4.350 -0.002 0.000 0.198 212 E C 0.779 177.416 176.600 0.063 0.000 1.007 212 E CA 0.988 57.483 56.400 0.159 0.000 0.845 212 E CB 0.085 29.817 29.700 0.054 0.000 0.766 212 E HN 0.493 nan 8.360 nan 0.000 0.507 213 Y N -0.782 119.713 120.300 0.325 0.000 2.625 213 Y HA 0.230 4.779 4.550 -0.002 0.000 0.285 213 Y C -0.201 175.899 175.900 0.332 0.000 1.168 213 Y CA -0.589 57.709 58.100 0.331 0.000 1.250 213 Y CB 0.357 39.018 38.460 0.335 0.000 1.130 213 Y HN -0.025 nan 8.280 nan 0.000 0.526 214 L N 0.941 122.320 121.223 0.261 0.000 2.264 214 L HA 0.291 4.629 4.340 -0.002 0.000 0.289 214 L C 0.671 177.548 176.870 0.011 0.000 1.044 214 L CA 0.303 55.016 54.840 -0.213 0.000 0.807 214 L CB 1.243 43.125 42.059 -0.294 0.000 1.192 214 L HN 0.231 nan 8.230 nan 0.000 0.425 215 Q N 2.074 121.846 119.800 -0.047 0.000 2.297 215 Q HA 0.196 4.534 4.340 -0.002 0.000 0.203 215 Q C -0.396 175.784 176.000 0.301 0.000 0.931 215 Q CA 0.509 56.421 55.803 0.181 0.000 0.885 215 Q CB 0.681 29.499 28.738 0.134 0.000 0.991 215 Q HN 0.765 nan 8.270 nan 0.000 0.498 216 D N -1.200 119.039 120.400 -0.268 0.000 2.648 216 D HA 0.343 4.981 4.640 -0.002 0.000 0.244 216 D C -1.765 173.949 176.300 -0.976 0.000 1.244 216 D CA -0.534 53.218 54.000 -0.413 0.000 0.772 216 D CB 1.583 42.423 40.800 0.067 0.000 1.379 216 D HN -0.078 nan 8.370 nan 0.000 0.428 217 I N 2.187 122.022 120.570 -1.225 0.000 2.439 217 I HA 0.552 4.721 4.170 -0.002 0.000 0.283 217 I C 0.869 176.591 176.117 -0.657 0.000 1.023 217 I CA -0.715 59.920 61.300 -1.107 0.000 1.100 217 I CB 1.552 38.758 38.000 -1.324 0.000 1.238 217 I HN 0.389 nan 8.210 nan 0.000 0.445 218 G N 6.055 114.571 108.800 -0.474 0.000 2.525 218 G HA2 0.770 4.729 3.960 -0.002 0.000 0.287 218 G HA3 0.770 4.729 3.960 -0.002 0.000 0.287 218 G C -1.077 173.661 174.900 -0.270 0.000 1.350 218 G CA -0.517 44.415 45.100 -0.280 0.000 1.039 218 G HN 0.524 nan 8.290 nan 0.000 0.513 219 L N -1.232 119.902 121.223 -0.148 0.000 2.592 219 L HA 0.599 4.938 4.340 -0.002 0.000 0.258 219 L C -1.611 175.240 176.870 -0.033 0.000 0.926 219 L CA -0.570 54.196 54.840 -0.123 0.000 0.885 219 L CB 2.119 44.035 42.059 -0.238 0.000 1.380 219 L HN 0.674 nan 8.230 nan 0.000 0.415 220 E N 2.652 122.822 120.200 -0.050 0.000 2.352 220 E HA 0.364 4.712 4.350 -0.002 0.000 0.280 220 E C -1.952 174.608 176.600 -0.067 0.000 0.930 220 E CA -0.624 55.776 56.400 0.000 0.000 0.765 220 E CB 2.442 32.173 29.700 0.052 0.000 1.219 220 E HN 0.409 nan 8.360 nan 0.000 0.434 221 Y N 1.784 122.144 120.300 0.101 0.000 2.307 221 Y HA 0.144 4.693 4.550 -0.002 0.000 0.324 221 Y C 1.511 177.488 175.900 0.128 0.000 1.238 221 Y CA -0.291 57.882 58.100 0.123 0.000 1.280 221 Y CB 0.753 39.173 38.460 -0.068 0.000 1.248 221 Y HN 0.512 nan 8.280 nan 0.000 0.508 222 L N 0.910 122.321 121.223 0.314 0.000 2.353 222 L HA -0.246 4.093 4.340 -0.002 0.000 0.220 222 L C 1.413 178.428 176.870 0.242 0.000 1.133 222 L CA 1.529 56.486 54.840 0.196 0.000 0.798 222 L CB -0.876 41.237 42.059 0.090 0.000 0.922 222 L HN 1.027 nan 8.230 nan 0.000 0.445 223 T N -1.309 113.456 114.554 0.352 0.000 11.768 223 T HA -0.347 4.002 4.350 -0.002 0.000 0.418 223 T C 0.589 175.434 174.700 0.241 0.000 1.447 223 T CA 2.239 64.505 62.100 0.278 0.000 2.407 223 T CB -0.902 68.066 68.868 0.167 0.000 2.876 223 T HN 0.459 nan 8.240 nan 0.000 0.925 224 D N 0.739 121.249 120.400 0.183 0.000 2.562 224 D HA 0.500 5.139 4.640 -0.002 0.000 0.271 224 D C 1.081 177.457 176.300 0.127 0.000 1.198 224 D CA 0.409 54.493 54.000 0.139 0.000 1.071 224 D CB -0.452 40.414 40.800 0.110 0.000 1.011 224 D HN 0.588 nan 8.370 nan 0.000 0.327 225 G N -0.437 108.428 108.800 0.107 0.000 2.432 225 G HA2 0.386 4.344 3.960 -0.002 0.000 0.257 225 G HA3 0.386 4.344 3.960 -0.002 0.000 0.257 225 G C -0.451 174.513 174.900 0.108 0.000 1.238 225 G CA -0.225 44.930 45.100 0.091 0.000 0.838 225 G HN 0.261 nan 8.290 nan 0.000 0.547 226 R N 0.370 120.916 120.500 0.076 0.000 1.430 226 R HA -0.115 4.223 4.340 -0.002 0.000 0.404 226 R C -2.842 173.481 176.300 0.039 0.000 1.314 226 R CA 0.021 56.170 56.100 0.083 0.000 1.171 226 R CB -1.286 29.132 30.300 0.196 0.000 3.410 226 R HN 0.444 nan 8.270 nan 0.000 0.488 227 P HA 0.565 nan 4.420 nan 0.000 0.282 227 P C -0.058 177.106 177.300 -0.225 0.000 1.249 227 P CA -0.017 62.911 63.100 -0.287 0.000 0.806 227 P CB 1.504 32.718 31.700 -0.809 0.000 0.984 228 G N 1.126 109.842 108.800 -0.140 0.000 2.315 228 G HA2 0.482 4.440 3.960 -0.002 0.000 0.294 228 G HA3 0.482 4.440 3.960 -0.002 0.000 0.294 228 G C -2.092 172.706 174.900 -0.171 0.000 1.300 228 G CA -0.731 44.028 45.100 -0.567 0.000 0.843 228 G HN 0.428 nan 8.290 nan 0.000 0.527 229 F N -0.532 119.188 119.950 -0.382 0.000 2.565 229 F HA 0.905 5.430 4.527 -0.002 0.000 0.313 229 F C -0.575 175.087 175.800 -0.229 0.000 1.091 229 F CA -1.464 56.364 58.000 -0.288 0.000 0.915 229 F CB 2.363 41.133 39.000 -0.384 0.000 1.208 229 F HN 0.595 nan 8.300 nan 0.000 0.453 230 K N 5.008 125.361 120.400 -0.079 0.000 2.292 230 K HA 0.649 4.968 4.320 -0.002 0.000 0.257 230 K C -1.893 174.763 176.600 0.093 0.000 0.940 230 K CA -0.619 55.618 56.287 -0.084 0.000 0.811 230 K CB 1.586 34.015 32.500 -0.118 0.000 1.120 230 K HN 0.961 nan 8.250 nan 0.000 0.428 231 L N 4.953 126.272 121.223 0.160 0.000 2.307 231 L HA 0.405 4.744 4.340 -0.002 0.000 0.282 231 L C -0.898 176.066 176.870 0.156 0.000 1.051 231 L CA -1.198 53.723 54.840 0.136 0.000 0.804 231 L CB 0.942 43.157 42.059 0.260 0.000 1.197 231 L HN 0.563 nan 8.230 nan 0.000 0.431 232 L N 3.619 124.829 121.223 -0.022 0.000 2.346 232 L HA 0.538 4.877 4.340 -0.002 0.000 0.276 232 L C -0.784 176.061 176.870 -0.042 0.000 1.006 232 L CA -0.015 54.888 54.840 0.106 0.000 0.817 232 L CB 1.519 43.605 42.059 0.046 0.000 1.272 232 L HN 0.188 nan 8.230 nan 0.000 0.421 233 F N 1.376 121.372 119.950 0.077 0.000 2.493 233 F HA 0.626 5.152 4.527 -0.002 0.000 0.329 233 F C 0.278 176.070 175.800 -0.013 0.000 1.126 233 F CA -0.801 57.181 58.000 -0.031 0.000 0.937 233 F CB 1.594 40.672 39.000 0.129 0.000 1.146 233 F HN 0.257 nan 8.300 nan 0.000 0.442 234 R N 2.781 123.275 120.500 -0.011 0.000 2.255 234 R HA 0.592 4.931 4.340 -0.002 0.000 0.326 234 R C -1.429 174.847 176.300 -0.041 0.000 0.986 234 R CA -0.386 55.746 56.100 0.054 0.000 0.847 234 R CB 0.888 31.202 30.300 0.024 0.000 1.111 234 R HN 0.449 nan 8.270 nan 0.000 0.452 235 F N 0.278 120.356 119.950 0.212 0.000 2.538 235 F HA 0.179 4.705 4.527 -0.002 0.000 0.325 235 F C 0.626 176.524 175.800 0.163 0.000 1.066 235 F CA -0.823 57.314 58.000 0.230 0.000 0.946 235 F CB 1.468 40.650 39.000 0.303 0.000 1.199 235 F HN 0.327 nan 8.300 nan 0.000 0.473 236 D N 1.280 121.893 120.400 0.355 0.000 2.455 236 D HA -0.006 4.632 4.640 -0.002 0.000 0.234 236 D C 1.376 177.781 176.300 0.176 0.000 1.224 236 D CA 0.447 54.592 54.000 0.242 0.000 0.999 236 D CB 0.653 41.604 40.800 0.253 0.000 1.072 236 D HN 0.557 nan 8.370 nan 0.000 0.514 237 S N 2.372 118.153 115.700 0.136 0.000 2.409 237 S HA -0.289 4.179 4.470 -0.002 0.000 0.237 237 S C 1.936 176.558 174.600 0.036 0.000 1.060 237 S CA 2.328 60.568 58.200 0.067 0.000 1.052 237 S CB -0.020 63.221 63.200 0.068 0.000 0.871 237 S HN 0.552 nan 8.310 nan 0.000 0.465 238 S N 0.110 115.849 115.700 0.065 0.000 2.453 238 S HA 0.342 4.811 4.470 -0.002 0.000 0.231 238 S C 1.675 176.315 174.600 0.067 0.000 1.005 238 S CA 0.727 58.959 58.200 0.054 0.000 0.949 238 S CB -0.238 62.999 63.200 0.061 0.000 0.774 238 S HN 0.743 nan 8.310 nan 0.000 0.510 239 A N 1.291 124.186 122.820 0.124 0.000 2.211 239 A HA 0.353 4.672 4.320 -0.002 0.000 0.208 239 A C 0.783 178.414 177.584 0.078 0.000 1.250 239 A CA -0.350 51.809 52.037 0.203 0.000 0.935 239 A CB -0.363 18.850 19.000 0.355 0.000 0.982 239 A HN 0.563 nan 8.150 nan 0.000 0.490 240 N N 1.127 119.788 118.700 -0.065 0.000 2.440 240 N HA 0.114 4.852 4.740 -0.002 0.000 0.265 240 N C -2.020 173.196 175.510 -0.489 0.000 1.239 240 N CA -1.026 51.707 53.050 -0.528 0.000 0.909 240 N CB 1.075 39.312 38.487 -0.417 0.000 1.066 240 N HN 0.007 nan 8.380 nan 0.000 0.474 241 P HA 0.094 nan 4.420 nan 0.000 0.239 241 P C 0.078 177.112 177.300 -0.444 0.000 1.188 241 P CA 0.506 63.304 63.100 -0.502 0.000 0.794 241 P CB 0.240 31.603 31.700 -0.562 0.000 0.937 242 F N -0.112 119.669 119.950 -0.281 0.000 2.179 242 F HA 0.146 4.672 4.527 -0.003 0.000 0.292 242 F C 1.112 176.904 175.800 -0.012 0.000 1.089 242 F CA 0.581 58.559 58.000 -0.037 0.000 1.295 242 F CB -0.543 38.468 39.000 0.019 0.000 1.041 242 F HN -0.187 nan 8.300 nan 0.000 0.487 243 F N -2.859 117.050 119.950 -0.068 0.000 2.626 243 F HA 0.469 4.995 4.527 -0.003 0.000 0.311 243 F C 0.941 176.616 175.800 -0.208 0.000 1.088 243 F CA -1.175 56.664 58.000 -0.268 0.000 0.949 243 F CB 0.472 39.069 39.000 -0.672 0.000 1.322 243 F HN -0.186 nan 8.300 nan 0.000 0.461 244 T N -2.809 111.759 114.554 0.022 0.000 3.085 244 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 244 T C 0.298 175.032 174.700 0.056 0.000 1.127 244 T CA 0.029 62.126 62.100 -0.005 0.000 1.103 244 T CB -0.777 68.079 68.868 -0.019 0.000 0.921 244 T HN 0.565 nan 8.240 nan 0.000 0.510 245 N N 2.323 121.123 118.700 0.167 0.000 2.458 245 N HA 0.045 4.784 4.740 -0.002 0.000 0.258 245 N C -0.241 175.419 175.510 0.251 0.000 1.219 245 N CA 0.396 53.539 53.050 0.156 0.000 0.902 245 N CB 1.120 39.578 38.487 -0.049 0.000 1.076 245 N HN 0.401 nan 8.380 nan 0.000 0.455 246 D N 1.167 121.674 120.400 0.179 0.000 2.369 246 D HA 0.251 4.889 4.640 -0.002 0.000 0.231 246 D C 0.132 176.594 176.300 0.270 0.000 0.967 246 D CA 0.645 54.772 54.000 0.212 0.000 0.905 246 D CB 0.605 41.484 40.800 0.130 0.000 1.044 246 D HN 0.413 nan 8.370 nan 0.000 0.487 247 I N 1.376 122.064 120.570 0.197 0.000 2.498 247 I HA 0.298 4.466 4.170 -0.002 0.000 0.290 247 I C -1.132 175.075 176.117 0.150 0.000 1.032 247 I CA -0.622 60.803 61.300 0.207 0.000 1.073 247 I CB 2.497 40.582 38.000 0.141 0.000 1.251 247 I HN -0.171 nan 8.210 nan 0.000 0.426 248 L N 6.319 127.676 121.223 0.223 0.000 2.318 248 L HA 0.426 4.765 4.340 -0.002 0.000 0.277 248 L C -0.041 177.041 176.870 0.353 0.000 1.008 248 L CA -0.640 54.216 54.840 0.027 0.000 0.846 248 L CB 1.119 42.913 42.059 -0.441 0.000 1.220 248 L HN 0.737 nan 8.230 nan 0.000 0.423 249 c N 1.611 120.363 118.600 0.253 0.000 2.345 249 c HA 0.898 5.467 4.570 -0.002 0.000 0.369 249 c C -0.007 174.236 174.090 0.255 0.000 1.273 249 c CA -0.864 55.640 56.329 0.291 0.000 2.310 249 c CB 1.170 43.760 42.510 0.133 0.000 2.219 249 c HN 0.809 nan 8.230 nan 0.000 0.587 250 K N 0.194 120.663 120.400 0.114 0.000 2.589 250 K HA 0.523 4.842 4.320 -0.002 0.000 0.253 250 K C -1.172 175.284 176.600 -0.240 0.000 0.974 250 K CA -0.017 56.177 56.287 -0.155 0.000 0.835 250 K CB 0.975 33.309 32.500 -0.278 0.000 1.272 250 K HN 0.933 nan 8.250 nan 0.000 0.444 251 T N 4.171 118.473 114.554 -0.421 0.000 2.823 251 T HA 0.480 4.828 4.350 -0.002 0.000 0.279 251 T C -1.175 173.020 174.700 -0.841 0.000 0.998 251 T CA -0.310 61.439 62.100 -0.585 0.000 0.994 251 T CB 0.423 68.937 68.868 -0.590 0.000 0.960 251 T HN 0.362 nan 8.240 nan 0.000 0.448 252 Y N 1.746 121.482 120.300 -0.940 0.000 2.345 252 Y HA 0.509 5.058 4.550 -0.002 0.000 0.331 252 Y C -0.511 174.860 175.900 -0.882 0.000 0.959 252 Y CA -1.212 56.421 58.100 -0.778 0.000 1.204 252 Y CB 0.715 38.621 38.460 -0.923 0.000 1.135 252 Y HN 0.567 nan 8.280 nan 0.000 0.477 253 F N 2.976 122.690 119.950 -0.393 0.000 2.408 253 F HA 0.367 4.893 4.527 -0.002 0.000 0.344 253 F C -0.577 175.114 175.800 -0.182 0.000 1.112 253 F CA -0.974 56.810 58.000 -0.359 0.000 1.096 253 F CB 0.587 39.364 39.000 -0.371 0.000 1.129 253 F HN 0.326 nan 8.300 nan 0.000 0.486 254 Y N 1.964 122.248 120.300 -0.028 0.000 2.350 254 Y HA 0.209 4.758 4.550 -0.002 0.000 0.340 254 Y C 0.275 176.095 175.900 -0.133 0.000 1.006 254 Y CA -1.612 56.395 58.100 -0.154 0.000 1.166 254 Y CB 0.471 38.613 38.460 -0.530 0.000 1.168 254 Y HN 0.522 nan 8.280 nan 0.000 0.502 255 Q N 3.452 123.328 119.800 0.127 0.000 2.315 255 Q HA 0.023 4.362 4.340 -0.002 0.000 0.289 255 Q C 1.094 177.127 176.000 0.054 0.000 1.044 255 Q CA -0.505 55.352 55.803 0.090 0.000 0.920 255 Q CB 0.837 29.640 28.738 0.108 0.000 1.214 255 Q HN 0.598 nan 8.270 nan 0.000 0.392 256 K N 2.969 123.396 120.400 0.045 0.000 2.127 256 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 256 K C -0.329 176.332 176.600 0.100 0.000 1.047 256 K CA 1.505 57.822 56.287 0.050 0.000 0.927 256 K CB -0.360 32.167 32.500 0.045 0.000 0.716 256 K HN 0.772 nan 8.250 nan 0.000 0.450 257 E N 1.539 121.799 120.200 0.100 0.000 2.299 257 E HA 0.106 4.454 4.350 -0.002 0.000 0.272 257 E C -0.508 176.170 176.600 0.130 0.000 1.043 257 E CA -0.592 55.877 56.400 0.114 0.000 0.895 257 E CB 0.514 30.276 29.700 0.105 0.000 1.011 257 E HN 0.021 nan 8.360 nan 0.000 0.432 258 L N 2.840 124.136 121.223 0.121 0.000 2.483 258 L HA 0.125 4.464 4.340 -0.002 0.000 0.276 258 L C 0.945 177.839 176.870 0.040 0.000 1.213 258 L CA 0.849 55.727 54.840 0.064 0.000 0.843 258 L CB 0.566 42.605 42.059 -0.033 0.000 1.107 258 L HN 0.618 nan 8.230 nan 0.000 0.487 259 G N 2.121 110.916 108.800 -0.007 0.000 2.634 259 G HA2 0.005 3.963 3.960 -0.002 0.000 0.255 259 G HA3 0.005 3.963 3.960 -0.002 0.000 0.255 259 G C 0.446 175.344 174.900 -0.004 0.000 1.205 259 G CA 0.106 45.217 45.100 0.018 0.000 0.884 259 G HN 0.806 nan 8.290 nan 0.000 0.549 260 Y N 0.784 121.058 120.300 -0.044 0.000 2.053 260 Y HA -0.301 4.248 4.550 -0.002 0.000 0.277 260 Y C 3.032 178.840 175.900 -0.153 0.000 1.159 260 Y CA 2.829 60.899 58.100 -0.050 0.000 1.125 260 Y CB -0.118 38.353 38.460 0.019 0.000 0.969 260 Y HN 0.521 nan 8.280 nan 0.000 0.492 261 S N -0.505 115.096 115.700 -0.165 0.000 2.493 261 S HA -0.040 4.429 4.470 -0.002 0.000 0.243 261 S C 1.697 176.109 174.600 -0.314 0.000 0.991 261 S CA 0.997 59.038 58.200 -0.266 0.000 0.957 261 S CB -0.871 62.267 63.200 -0.103 0.000 0.756 261 S HN 1.087 nan 8.310 nan 0.000 0.521 262 G N 1.125 109.724 108.800 -0.335 0.000 2.175 262 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 262 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 262 G C -0.365 174.365 174.900 -0.284 0.000 0.982 262 G CA 0.136 45.026 45.100 -0.348 0.000 0.641 262 G HN 0.810 nan 8.290 nan 0.000 0.527 263 D N -0.522 119.727 120.400 -0.253 0.000 2.592 263 D HA 0.661 5.299 4.640 -0.002 0.000 0.259 263 D C 0.175 176.316 176.300 -0.266 0.000 1.144 263 D CA -1.320 52.480 54.000 -0.333 0.000 1.080 263 D CB 0.272 40.916 40.800 -0.259 0.000 1.225 263 D HN 0.097 nan 8.370 nan 0.000 0.619 264 F N -0.399 119.357 119.950 -0.324 0.000 2.456 264 F HA 0.318 4.844 4.527 -0.002 0.000 0.358 264 F C 0.383 175.917 175.800 -0.444 0.000 1.095 264 F CA -0.531 57.209 58.000 -0.432 0.000 1.216 264 F CB 0.563 39.086 39.000 -0.796 0.000 1.125 264 F HN -0.089 nan 8.300 nan 0.000 0.549 265 I N 3.929 124.461 120.570 -0.063 0.000 2.474 265 I HA 0.238 4.407 4.170 -0.002 0.000 0.294 265 I C -0.222 175.862 176.117 -0.056 0.000 1.005 265 I CA -0.916 60.307 61.300 -0.127 0.000 1.113 265 I CB 1.474 39.469 38.000 -0.008 0.000 1.289 265 I HN 0.505 nan 8.210 nan 0.000 0.436 266 Y N 3.329 123.631 120.300 0.004 0.000 2.341 266 Y HA -0.150 4.399 4.550 -0.002 0.000 0.357 266 Y C 0.953 176.890 175.900 0.062 0.000 1.261 266 Y CA 0.566 58.650 58.100 -0.027 0.000 1.547 266 Y CB 0.425 38.507 38.460 -0.629 0.000 1.363 266 Y HN 0.636 nan 8.280 nan 0.000 0.692 267 D N -2.477 118.117 120.400 0.322 0.000 3.081 267 D HA 0.042 4.680 4.640 -0.002 0.000 0.243 267 D C -0.916 175.617 176.300 0.388 0.000 1.388 267 D CA 0.530 54.700 54.000 0.283 0.000 1.245 267 D CB 0.651 41.581 40.800 0.216 0.000 1.319 267 D HN 0.633 nan 8.370 nan 0.000 0.377 268 H N -1.404 117.854 119.070 0.313 0.000 2.969 268 H HA 0.662 5.217 4.556 -0.002 0.000 0.304 268 H C -1.747 173.689 175.328 0.180 0.000 1.400 268 H CA -0.769 55.419 56.048 0.234 0.000 1.182 268 H CB 0.559 30.358 29.762 0.063 0.000 1.865 268 H HN 0.151 nan 8.280 nan 0.000 0.512 269 A N 0.711 123.500 122.820 -0.052 0.000 2.311 269 A HA 0.518 4.837 4.320 -0.002 0.000 0.334 269 A C -0.463 177.053 177.584 -0.113 0.000 1.139 269 A CA -0.641 51.167 52.037 -0.383 0.000 0.830 269 A CB 1.330 19.821 19.000 -0.849 0.000 1.234 269 A HN 0.689 nan 8.150 nan 0.000 0.483 270 E N 0.879 120.973 120.200 -0.176 0.000 2.325 270 E HA 0.458 4.806 4.350 -0.002 0.000 0.248 270 E C 0.324 176.821 176.600 -0.172 0.000 0.912 270 E CA -0.427 55.960 56.400 -0.022 0.000 0.782 270 E CB 1.163 31.007 29.700 0.240 0.000 1.264 270 E HN 0.946 nan 8.360 nan 0.000 0.417 271 G N 1.508 110.186 108.800 -0.204 0.000 2.684 271 G HA2 0.096 4.055 3.960 -0.002 0.000 0.255 271 G HA3 0.096 4.055 3.960 -0.002 0.000 0.255 271 G C -0.295 174.561 174.900 -0.074 0.000 1.219 271 G CA -0.264 44.721 45.100 -0.192 0.000 0.901 271 G HN 0.617 nan 8.290 nan 0.000 0.548 272 c N 1.417 120.016 118.600 -0.000 0.000 2.816 272 c HA 0.342 4.910 4.570 -0.002 0.000 0.255 272 c C 0.165 174.197 174.090 -0.097 0.000 1.141 272 c CA -0.910 55.409 56.329 -0.018 0.000 1.554 272 c CB -0.895 41.632 42.510 0.029 0.000 1.778 272 c HN 0.904 nan 8.230 nan 0.000 0.429 273 E N 1.832 121.965 120.200 -0.112 0.000 3.025 273 E HA 0.001 4.350 4.350 -0.002 0.000 0.248 273 E C -0.185 176.229 176.600 -0.312 0.000 0.938 273 E CA 0.678 56.975 56.400 -0.172 0.000 0.958 273 E CB 0.261 29.895 29.700 -0.110 0.000 0.898 273 E HN 0.646 nan 8.360 nan 0.000 0.537 274 I N 2.971 123.249 120.570 -0.487 0.000 2.892 274 I HA -0.036 4.132 4.170 -0.002 0.000 0.287 274 I C 0.327 176.029 176.117 -0.691 0.000 1.205 274 I CA 0.142 60.926 61.300 -0.861 0.000 1.409 274 I CB 0.711 37.861 38.000 -1.415 0.000 1.367 274 I HN 0.525 nan 8.210 nan 0.000 0.597 275 S N 4.245 119.525 115.700 -0.700 0.000 2.150 275 S HA 0.265 4.734 4.470 -0.002 0.000 0.171 275 S C -0.782 173.669 174.600 -0.248 0.000 1.620 275 S CA -0.686 57.306 58.200 -0.346 0.000 1.190 275 S CB 0.023 63.115 63.200 -0.180 0.000 1.102 275 S HN 0.349 nan 8.310 nan 0.000 0.464 276 W N 2.213 123.517 121.300 0.006 0.000 2.170 276 W HA 0.191 4.850 4.660 -0.003 0.000 0.342 276 W C 1.067 177.593 176.519 0.012 0.000 1.294 276 W CA -0.557 56.825 57.345 0.061 0.000 1.246 276 W CB 0.360 29.844 29.460 0.040 0.000 1.156 276 W HN 0.376 nan 8.180 nan 0.000 0.572 277 K N 1.539 122.058 120.400 0.198 0.000 2.500 277 K HA 0.088 4.406 4.320 -0.002 0.000 0.206 277 K C -0.450 176.147 176.600 -0.005 0.000 1.034 277 K CA 0.005 56.314 56.287 0.037 0.000 1.179 277 K CB 0.241 32.706 32.500 -0.059 0.000 0.884 277 K HN 0.317 nan 8.250 nan 0.000 0.493 278 D N 0.119 120.567 120.400 0.080 0.000 2.266 278 D HA -0.006 4.633 4.640 -0.002 0.000 0.174 278 D C -0.304 176.037 176.300 0.069 0.000 1.096 278 D CA -0.266 53.744 54.000 0.017 0.000 0.853 278 D CB 0.586 41.309 40.800 -0.129 0.000 3.128 278 D HN -0.114 nan 8.370 nan 0.000 0.484 279 N N 1.542 120.260 118.700 0.028 0.000 2.417 279 N HA -0.143 4.595 4.740 -0.002 0.000 0.187 279 N C 1.412 176.908 175.510 -0.023 0.000 1.027 279 N CA 1.229 54.271 53.050 -0.013 0.000 0.891 279 N CB 0.218 38.695 38.487 -0.017 0.000 0.956 279 N HN 0.491 nan 8.380 nan 0.000 0.442 280 A N 0.023 122.865 122.820 0.037 0.000 1.975 280 A HA -0.028 4.290 4.320 -0.002 0.000 0.215 280 A C 1.254 178.917 177.584 0.131 0.000 1.170 280 A CA 0.796 52.877 52.037 0.072 0.000 0.656 280 A CB -0.275 18.791 19.000 0.110 0.000 0.821 280 A HN 0.193 nan 8.150 nan 0.000 0.449 281 H N -0.262 118.790 119.070 -0.030 0.000 2.524 281 H HA 0.102 4.656 4.556 -0.003 0.000 0.280 281 H C 1.749 177.125 175.328 0.081 0.000 1.018 281 H CA 0.070 56.155 56.048 0.062 0.000 1.165 281 H CB -0.072 29.655 29.762 -0.060 0.000 1.411 281 H HN 0.558 nan 8.280 nan 0.000 0.569 282 N N 0.561 119.165 118.700 -0.159 0.000 2.025 282 N HA -0.155 4.584 4.740 -0.002 0.000 0.194 282 N C 1.104 175.796 175.510 -1.363 0.000 1.069 282 N CA 2.289 54.795 53.050 -0.907 0.000 0.855 282 N CB 0.087 38.159 38.487 -0.691 0.000 1.054 282 N HN 0.167 nan 8.380 nan 0.000 0.427 283 V N -1.233 118.253 119.914 -0.713 0.000 0.444 283 V HA -0.297 3.822 4.120 -0.002 0.000 0.092 283 V C 1.811 177.684 176.094 -0.369 0.000 2.547 283 V CA 2.025 64.029 62.300 -0.494 0.000 3.716 283 V CB -1.914 29.594 31.823 -0.526 0.000 0.988 283 V HN 0.568 nan 8.190 nan 0.000 1.038 284 T N -0.792 113.462 114.554 -0.500 0.000 2.822 284 T HA -0.098 4.250 4.350 -0.002 0.000 0.270 284 T C 0.501 175.110 174.700 -0.153 0.000 1.064 284 T CA 2.298 64.290 62.100 -0.180 0.000 1.131 284 T CB -0.124 68.704 68.868 -0.066 0.000 0.858 284 T HN 0.775 nan 8.240 nan 0.000 0.483 285 V N 0.468 120.244 119.914 -0.231 0.000 2.962 285 V HA 0.548 4.666 4.120 -0.002 0.000 0.313 285 V C -1.665 174.350 176.094 -0.132 0.000 1.099 285 V CA -1.134 61.079 62.300 -0.146 0.000 0.971 285 V CB 2.214 33.961 31.823 -0.127 0.000 1.028 285 V HN 0.192 nan 8.190 nan 0.000 0.430 286 D N 3.824 124.175 120.400 -0.082 0.000 2.391 286 D HA 0.531 5.169 4.640 -0.002 0.000 0.245 286 D C -1.289 174.982 176.300 -0.048 0.000 1.069 286 D CA -0.285 53.678 54.000 -0.061 0.000 0.831 286 D CB 1.721 42.496 40.800 -0.042 0.000 1.204 286 D HN 0.414 nan 8.370 nan 0.000 0.503 287 L N 1.601 122.798 121.223 -0.043 0.000 2.319 287 L HA 0.595 4.933 4.340 -0.002 0.000 0.281 287 L C -0.038 176.819 176.870 -0.022 0.000 1.005 287 L CA -0.828 53.993 54.840 -0.032 0.000 0.828 287 L CB 1.267 43.306 42.059 -0.033 0.000 1.227 287 L HN 0.229 nan 8.230 nan 0.000 0.415 288 E N 3.692 123.881 120.200 -0.018 0.000 2.231 288 E HA 0.674 5.023 4.350 -0.002 0.000 0.277 288 E C -1.356 175.237 176.600 -0.012 0.000 0.999 288 E CA -0.662 55.730 56.400 -0.013 0.000 0.827 288 E CB 1.238 30.931 29.700 -0.012 0.000 1.101 288 E HN 0.772 nan 8.360 nan 0.000 0.393 289 M N 3.914 123.508 119.600 -0.009 0.000 2.263 289 M HA 0.379 4.858 4.480 -0.002 0.000 0.295 289 M C -1.153 175.143 176.300 -0.007 0.000 1.028 289 M CA -0.860 54.435 55.300 -0.008 0.000 0.921 289 M CB 2.136 34.731 32.600 -0.008 0.000 1.601 289 M HN 0.408 nan 8.290 nan 0.000 0.440 290 R N 2.399 122.895 120.500 -0.007 0.000 2.532 290 R HA 0.552 4.891 4.340 -0.002 0.000 0.297 290 R C -1.459 174.838 176.300 -0.005 0.000 0.984 290 R CA -1.004 55.093 56.100 -0.005 0.000 0.884 290 R CB 1.154 31.451 30.300 -0.005 0.000 1.182 290 R HN 0.362 nan 8.270 nan 0.000 0.442 291 K N 3.664 124.062 120.400 -0.005 0.000 2.201 291 K HA 0.232 4.551 4.320 -0.002 0.000 0.278 291 K C -0.930 175.668 176.600 -0.004 0.000 1.027 291 K CA -0.508 55.776 56.287 -0.004 0.000 0.909 291 K CB 1.423 33.921 32.500 -0.004 0.000 1.062 291 K HN 0.936 nan 8.250 nan 0.000 0.465 292 Q N 1.843 121.640 119.800 -0.004 0.000 2.372 292 Q HA 0.468 4.807 4.340 -0.002 0.000 0.273 292 Q C -1.195 174.803 176.000 -0.004 0.000 1.078 292 Q CA -1.075 54.726 55.803 -0.004 0.000 0.806 292 Q CB 2.470 31.206 28.738 -0.004 0.000 1.332 292 Q HN 0.652 nan 8.270 nan 0.000 0.435 293 R N 1.722 122.220 120.500 -0.003 0.000 2.486 293 R HA 0.337 4.675 4.340 -0.002 0.000 0.286 293 R C -0.920 175.379 176.300 -0.003 0.000 0.999 293 R CA -0.513 55.585 56.100 -0.003 0.000 0.993 293 R CB 1.107 31.405 30.300 -0.003 0.000 1.084 293 R HN 0.741 nan 8.270 nan 0.000 0.487 294 N N 2.999 121.697 118.700 -0.003 0.000 2.699 294 N HA 0.077 4.816 4.740 -0.002 0.000 0.232 294 N C -0.020 175.489 175.510 -0.003 0.000 1.027 294 N CA -0.162 52.886 53.050 -0.003 0.000 0.920 294 N CB 1.400 39.886 38.487 -0.003 0.000 1.148 294 N HN 0.610 nan 8.380 nan 0.000 0.509 295 K N 1.050 121.448 120.400 -0.002 0.000 2.127 295 K HA -0.163 4.156 4.320 -0.002 0.000 0.212 295 K C 1.278 177.877 176.600 -0.002 0.000 1.050 295 K CA 2.086 58.372 56.287 -0.002 0.000 0.929 295 K CB -0.069 32.430 32.500 -0.002 0.000 0.715 295 K HN 0.485 nan 8.250 nan 0.000 0.457 296 T N -0.832 113.721 114.554 -0.002 0.000 2.643 296 T HA -0.087 4.262 4.350 -0.002 0.000 0.256 296 T C 1.688 176.386 174.700 -0.002 0.000 1.061 296 T CA 1.970 64.069 62.100 -0.002 0.000 1.163 296 T CB -0.556 68.311 68.868 -0.002 0.000 0.865 296 T HN 0.477 nan 8.240 nan 0.000 0.407 297 T N -0.295 114.257 114.554 -0.003 0.000 3.085 297 T HA 0.166 4.514 4.350 -0.002 0.000 0.263 297 T C 1.068 175.766 174.700 -0.003 0.000 1.127 297 T CA 0.680 62.778 62.100 -0.003 0.000 1.103 297 T CB -0.166 68.700 68.868 -0.003 0.000 0.921 297 T HN 0.288 nan 8.240 nan 0.000 0.510 298 K N 0.186 120.584 120.400 -0.003 0.000 3.547 298 K HA -0.199 4.119 4.320 -0.002 0.000 0.309 298 K C 0.345 176.943 176.600 -0.003 0.000 1.324 298 K CA 1.344 57.629 56.287 -0.003 0.000 0.988 298 K CB -1.584 30.914 32.500 -0.003 0.000 1.261 298 K HN 0.877 nan 8.250 nan 0.000 0.444 299 Q N 0.345 120.143 119.800 -0.003 0.000 2.421 299 Q HA 0.426 4.765 4.340 -0.002 0.000 0.255 299 Q C -0.184 175.814 176.000 -0.004 0.000 1.013 299 Q CA -0.336 55.465 55.803 -0.003 0.000 0.895 299 Q CB 1.389 30.125 28.738 -0.004 0.000 1.271 299 Q HN -0.003 nan 8.270 nan 0.000 0.460 300 V N 1.624 121.535 119.914 -0.004 0.000 2.789 300 V HA 0.643 4.761 4.120 -0.002 0.000 0.311 300 V C -0.666 175.425 176.094 -0.004 0.000 1.073 300 V CA -0.907 61.391 62.300 -0.004 0.000 0.921 300 V CB 1.890 33.710 31.823 -0.004 0.000 1.009 300 V HN 0.942 nan 8.190 nan 0.000 0.426 301 R N 0.870 121.367 120.500 -0.004 0.000 2.566 301 R HA 0.664 5.002 4.340 -0.002 0.000 0.271 301 R C -0.960 175.337 176.300 -0.005 0.000 1.071 301 R CA -0.582 55.515 56.100 -0.005 0.000 0.915 301 R CB 1.833 32.130 30.300 -0.005 0.000 1.228 301 R HN 0.638 nan 8.270 nan 0.000 0.449 302 T N 2.247 116.797 114.554 -0.006 0.000 2.837 302 T HA 0.538 4.887 4.350 -0.002 0.000 0.285 302 T C -0.034 174.662 174.700 -0.006 0.000 0.984 302 T CA -0.721 61.376 62.100 -0.006 0.000 1.049 302 T CB 0.565 69.430 68.868 -0.006 0.000 0.947 302 T HN 0.537 nan 8.240 nan 0.000 0.472 303 I N 3.846 124.412 120.570 -0.007 0.000 2.339 303 I HA 0.343 4.512 4.170 -0.002 0.000 0.290 303 I C 0.445 176.557 176.117 -0.008 0.000 0.994 303 I CA -0.762 60.533 61.300 -0.007 0.000 1.191 303 I CB 1.538 39.534 38.000 -0.007 0.000 1.343 303 I HN 0.723 nan 8.210 nan 0.000 0.458 304 E N 7.678 127.872 120.200 -0.009 0.000 2.194 304 E HA 0.227 4.575 4.350 -0.002 0.000 0.284 304 E C -0.804 175.789 176.600 -0.012 0.000 1.035 304 E CA -0.555 55.838 56.400 -0.011 0.000 0.836 304 E CB 1.046 30.739 29.700 -0.011 0.000 1.070 304 E HN 0.415 nan 8.360 nan 0.000 0.401 305 K N 5.797 126.189 120.400 -0.014 0.000 2.463 305 K HA 0.331 4.649 4.320 -0.002 0.000 0.255 305 K C -1.036 175.553 176.600 -0.019 0.000 0.942 305 K CA -0.622 55.656 56.287 -0.015 0.000 0.814 305 K CB 0.952 33.444 32.500 -0.013 0.000 1.122 305 K HN 0.555 nan 8.250 nan 0.000 0.425 306 I N 4.342 124.899 120.570 -0.021 0.000 2.291 306 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 306 I C -0.446 175.654 176.117 -0.028 0.000 1.050 306 I CA -0.378 60.905 61.300 -0.028 0.000 1.245 306 I CB 1.557 39.540 38.000 -0.029 0.000 1.405 306 I HN 0.544 nan 8.210 nan 0.000 0.478 307 T N 6.570 121.105 114.554 -0.031 0.000 2.770 307 T HA 0.313 4.661 4.350 -0.002 0.000 0.297 307 T C -2.439 172.241 174.700 -0.033 0.000 0.997 307 T CA -1.782 60.301 62.100 -0.028 0.000 0.949 307 T CB 0.948 69.802 68.868 -0.022 0.000 0.941 307 T HN 0.204 nan 8.240 nan 0.000 0.457 308 P HA 0.134 nan 4.420 nan 0.000 0.261 308 P C -0.227 177.058 177.300 -0.024 0.000 1.183 308 P CA -0.007 63.076 63.100 -0.029 0.000 0.761 308 P CB 0.151 31.838 31.700 -0.021 0.000 0.785 309 I N -1.220 119.334 120.570 -0.026 0.000 3.067 309 I HA 0.590 4.759 4.170 -0.002 0.000 0.312 309 I C 0.004 176.123 176.117 0.003 0.000 1.073 309 I CA -1.585 59.707 61.300 -0.013 0.000 1.016 309 I CB 1.946 39.934 38.000 -0.018 0.000 1.227 309 I HN -0.025 nan 8.210 nan 0.000 0.456 310 E N 2.317 122.524 120.200 0.012 0.000 2.081 310 E HA 0.262 4.611 4.350 -0.002 0.000 0.270 310 E C -0.709 175.922 176.600 0.052 0.000 1.180 310 E CA 0.186 56.603 56.400 0.028 0.000 0.926 310 E CB 0.402 30.117 29.700 0.025 0.000 1.035 310 E HN 0.634 nan 8.360 nan 0.000 0.418 311 S N 3.459 119.204 115.700 0.075 0.000 2.599 311 S HA 0.296 4.764 4.470 -0.002 0.000 0.294 311 S C 0.336 175.047 174.600 0.186 0.000 1.094 311 S CA -0.825 57.462 58.200 0.144 0.000 0.931 311 S CB 0.518 63.808 63.200 0.150 0.000 1.093 311 S HN 0.540 nan 8.310 nan 0.000 0.488 312 F N 2.977 123.003 119.950 0.127 0.000 2.102 312 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 312 F C 1.058 176.883 175.800 0.043 0.000 1.105 312 F CA 1.500 59.508 58.000 0.013 0.000 1.239 312 F CB -0.499 38.432 39.000 -0.114 0.000 0.991 312 F HN 0.635 nan 8.300 nan 0.000 0.474 313 F N 1.252 121.124 119.950 -0.129 0.000 2.664 313 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 313 F C 1.782 177.596 175.800 0.024 0.000 1.164 313 F CA 0.554 58.513 58.000 -0.068 0.000 1.472 313 F CB -1.187 37.948 39.000 0.226 0.000 1.108 313 F HN 0.095 nan 8.300 nan 0.000 0.596 314 N N -0.328 118.409 118.700 0.062 0.000 2.550 314 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 314 N C 1.672 177.141 175.510 -0.068 0.000 1.110 314 N CA 0.453 53.523 53.050 0.033 0.000 0.912 314 N CB -0.400 38.094 38.487 0.012 0.000 0.968 314 N HN 0.310 nan 8.380 nan 0.000 0.448 315 F N 0.305 120.014 119.950 -0.403 0.000 2.641 315 F HA 0.007 4.532 4.527 -0.002 0.000 0.298 315 F C 0.684 176.060 175.800 -0.707 0.000 1.146 315 F CA 0.651 58.281 58.000 -0.617 0.000 1.464 315 F CB -0.156 38.258 39.000 -0.977 0.000 1.101 315 F HN -0.132 nan 8.300 nan 0.000 0.585 316 F N -0.710 119.031 119.950 -0.348 0.000 2.653 316 F HA 0.222 4.748 4.527 -0.003 0.000 0.304 316 F C 0.183 175.811 175.800 -0.285 0.000 1.092 316 F CA -0.322 57.456 58.000 -0.370 0.000 1.279 316 F CB 0.205 39.041 39.000 -0.274 0.000 1.044 316 F HN -0.189 nan 8.300 nan 0.000 0.564 317 D N 1.302 121.627 120.400 -0.125 0.000 2.468 317 D HA 0.237 4.876 4.640 -0.002 0.000 0.272 317 D C -2.741 173.452 176.300 -0.178 0.000 1.221 317 D CA -2.241 51.693 54.000 -0.110 0.000 0.860 317 D CB 1.155 41.932 40.800 -0.039 0.000 1.190 317 D HN -0.095 nan 8.370 nan 0.000 0.509 318 P HA 0.332 nan 4.420 nan 0.000 0.273 318 P C -2.647 174.537 177.300 -0.193 0.000 1.250 318 P CA -1.231 61.696 63.100 -0.289 0.000 0.793 318 P CB -0.174 31.289 31.700 -0.394 0.000 1.011 319 P HA 0.252 nan 4.420 nan 0.000 0.275 319 P C -0.543 176.687 177.300 -0.117 0.000 1.228 319 P CA -0.034 62.988 63.100 -0.130 0.000 0.786 319 P CB 0.534 32.160 31.700 -0.124 0.000 0.927 320 K N 1.775 122.121 120.400 -0.089 0.000 2.156 320 K HA 0.470 4.789 4.320 -0.002 0.000 0.250 320 K C -0.020 176.544 176.600 -0.061 0.000 0.955 320 K CA -0.821 55.415 56.287 -0.084 0.000 0.855 320 K CB 1.272 33.717 32.500 -0.092 0.000 1.101 320 K HN 0.354 nan 8.250 nan 0.000 0.434 321 I N 3.961 124.497 120.570 -0.056 0.000 2.352 321 I HA -0.104 4.064 4.170 -0.002 0.000 0.303 321 I C 1.506 177.601 176.117 -0.038 0.000 1.194 321 I CA 0.159 61.442 61.300 -0.028 0.000 1.518 321 I CB -0.693 37.299 38.000 -0.013 0.000 1.489 321 I HN 0.655 nan 8.210 nan 0.000 0.702 322 Q N 3.160 122.940 119.800 -0.033 0.000 1.693 322 Q HA -0.254 4.085 4.340 -0.002 0.000 0.452 322 Q C 0.350 176.332 176.000 -0.030 0.000 1.036 322 Q CA 1.765 57.549 55.803 -0.031 0.000 0.860 322 Q CB 0.025 28.750 28.738 -0.022 0.000 0.958 322 Q HN 0.675 nan 8.270 nan 0.000 0.399 323 N N -2.454 116.234 118.700 -0.020 0.000 3.533 323 N HA 0.037 4.775 4.740 -0.002 0.000 0.229 323 N C -1.518 173.986 175.510 -0.009 0.000 1.418 323 N CA -0.312 52.728 53.050 -0.017 0.000 0.880 323 N CB 0.783 39.258 38.487 -0.021 0.000 1.415 323 N HN 0.155 nan 8.380 nan 0.000 0.491 324 E N 0.438 120.634 120.200 -0.007 0.000 2.330 324 E HA 0.048 4.397 4.350 -0.002 0.000 0.210 324 E C -0.142 176.456 176.600 -0.003 0.000 1.256 324 E CA 0.041 56.440 56.400 -0.002 0.000 1.346 324 E CB 0.073 29.773 29.700 -0.001 0.000 1.308 324 E HN 0.282 nan 8.360 nan 0.000 0.441 325 D N 0.917 121.314 120.400 -0.006 0.000 2.194 325 D HA -0.047 4.592 4.640 -0.002 0.000 0.204 325 D C -0.132 176.167 176.300 -0.003 0.000 0.964 325 D CA 0.799 54.795 54.000 -0.006 0.000 0.846 325 D CB 0.358 41.153 40.800 -0.008 0.000 0.962 325 D HN 0.217 nan 8.370 nan 0.000 0.490 326 Q N 0.149 119.948 119.800 -0.002 0.000 3.158 326 Q HA -0.063 4.276 4.340 -0.002 0.000 0.060 326 Q C -1.291 174.709 176.000 -0.000 0.000 1.664 326 Q CA 0.505 56.308 55.803 0.001 0.000 0.269 326 Q CB -0.179 28.559 28.738 0.001 0.000 0.580 326 Q HN 0.136 nan 8.270 nan 0.000 0.322 327 D N 1.039 121.440 120.400 0.001 0.000 2.812 327 D HA 0.541 5.180 4.640 -0.002 0.000 0.318 327 D C -0.820 175.482 176.300 0.003 0.000 1.234 327 D CA -0.568 53.432 54.000 0.001 0.000 0.989 327 D CB 1.331 42.130 40.800 -0.001 0.000 1.442 327 D HN 0.425 nan 8.370 nan 0.000 0.537 328 E N 0.327 120.529 120.200 0.003 0.000 2.290 328 E HA 0.236 4.584 4.350 -0.002 0.000 0.274 328 E C -0.633 175.969 176.600 0.004 0.000 0.889 328 E CA -0.359 56.043 56.400 0.004 0.000 0.760 328 E CB 2.647 32.349 29.700 0.004 0.000 1.206 328 E HN 0.465 nan 8.360 nan 0.000 0.419 329 E N 0.796 121.000 120.200 0.006 0.000 3.912 329 E HA -0.273 4.076 4.350 -0.002 0.000 0.335 329 E C 0.586 177.189 176.600 0.005 0.000 0.654 329 E CA 0.991 57.395 56.400 0.006 0.000 1.177 329 E CB -0.694 29.009 29.700 0.005 0.000 1.650 329 E HN 0.510 nan 8.360 nan 0.000 0.430 330 L N 0.093 121.317 121.223 0.003 0.000 2.965 330 L HA 0.202 4.540 4.340 -0.002 0.000 0.254 330 L C 1.365 178.236 176.870 0.001 0.000 1.220 330 L CA 0.117 54.957 54.840 0.000 0.000 1.023 330 L CB 0.206 42.263 42.059 -0.003 0.000 1.355 330 L HN 0.102 nan 8.230 nan 0.000 0.545 331 E N -0.819 119.385 120.200 0.006 0.000 2.568 331 E HA 0.024 4.372 4.350 -0.002 0.000 0.220 331 E C 0.969 177.579 176.600 0.016 0.000 0.869 331 E CA 0.091 56.498 56.400 0.011 0.000 1.268 331 E CB 0.798 30.506 29.700 0.012 0.000 1.252 331 E HN 0.441 nan 8.360 nan 0.000 0.606 332 E N 0.946 121.155 120.200 0.015 0.000 2.162 332 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 332 E C 1.452 178.062 176.600 0.017 0.000 0.953 332 E CA 0.365 56.777 56.400 0.019 0.000 0.849 332 E CB 0.284 29.995 29.700 0.018 0.000 0.810 332 E HN 0.003 nan 8.360 nan 0.000 0.470 333 D N 0.788 121.194 120.400 0.011 0.000 2.144 333 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 333 D C 0.769 177.070 176.300 0.002 0.000 0.978 333 D CA 0.776 54.780 54.000 0.007 0.000 0.833 333 D CB 0.277 41.078 40.800 0.003 0.000 0.961 333 D HN 0.038 nan 8.370 nan 0.000 0.470 334 L N 1.039 122.262 121.223 -0.000 0.000 3.035 334 L HA 0.241 4.579 4.340 -0.002 0.000 0.232 334 L C 1.229 178.098 176.870 -0.001 0.000 1.341 334 L CA 0.211 55.046 54.840 -0.009 0.000 1.177 334 L CB 0.374 42.425 42.059 -0.014 0.000 1.555 334 L HN 0.052 nan 8.230 nan 0.000 0.473 335 E N -1.027 119.179 120.200 0.010 0.000 3.293 335 E HA -0.001 4.348 4.350 -0.002 0.000 0.218 335 E C 1.121 177.741 176.600 0.034 0.000 1.112 335 E CA 0.126 56.545 56.400 0.032 0.000 1.642 335 E CB 0.119 29.846 29.700 0.045 0.000 1.630 335 E HN 0.429 nan 8.360 nan 0.000 0.820 336 E N 1.001 121.219 120.200 0.030 0.000 2.273 336 E HA -0.199 4.149 4.350 -0.002 0.000 0.198 336 E C 2.071 178.682 176.600 0.019 0.000 1.002 336 E CA 0.976 57.396 56.400 0.032 0.000 0.828 336 E CB -0.051 29.664 29.700 0.026 0.000 0.747 336 E HN 0.123 nan 8.360 nan 0.000 0.491 337 R N 0.520 121.019 120.500 -0.002 0.000 2.100 337 R HA 0.011 4.349 4.340 -0.002 0.000 0.220 337 R C 2.241 178.501 176.300 -0.067 0.000 1.091 337 R CA 0.336 56.420 56.100 -0.027 0.000 0.986 337 R CB 0.078 30.356 30.300 -0.036 0.000 0.888 337 R HN 0.147 nan 8.270 nan 0.000 0.444 338 L N 0.339 121.515 121.223 -0.079 0.000 2.056 338 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 338 L C 2.643 179.434 176.870 -0.130 0.000 1.078 338 L CA 1.291 56.014 54.840 -0.195 0.000 0.749 338 L CB -0.555 41.444 42.059 -0.100 0.000 0.901 338 L HN 0.301 nan 8.230 nan 0.000 0.433 339 A N 0.122 122.971 122.820 0.049 0.000 1.873 339 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 339 A C 2.195 179.840 177.584 0.102 0.000 1.193 339 A CA 2.072 54.195 52.037 0.143 0.000 0.629 339 A CB -0.915 18.158 19.000 0.121 0.000 0.826 339 A HN 0.339 nan 8.150 nan 0.000 0.447 340 L N 0.108 121.359 121.223 0.048 0.000 2.079 340 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 340 L C 1.892 178.797 176.870 0.058 0.000 1.081 340 L CA 2.746 57.614 54.840 0.046 0.000 0.752 340 L CB -0.676 41.399 42.059 0.026 0.000 0.896 340 L HN 0.541 nan 8.230 nan 0.000 0.433 341 D N -1.824 118.573 120.400 -0.004 0.000 2.081 341 D HA -0.259 4.379 4.640 -0.002 0.000 0.194 341 D C 2.041 178.446 176.300 0.175 0.000 0.986 341 D CA 1.776 55.793 54.000 0.030 0.000 0.837 341 D CB -0.255 40.396 40.800 -0.248 0.000 0.985 341 D HN 0.356 nan 8.370 nan 0.000 0.448 342 Y N 0.853 121.215 120.300 0.104 0.000 2.139 342 Y HA -0.202 4.347 4.550 -0.002 0.000 0.282 342 Y C 2.848 178.744 175.900 -0.007 0.000 1.179 342 Y CA 1.260 59.316 58.100 -0.074 0.000 1.161 342 Y CB -1.404 36.854 38.460 -0.337 0.000 0.970 342 Y HN 0.017 nan 8.280 nan 0.000 0.511 343 S N 0.236 116.063 115.700 0.212 0.000 2.398 343 S HA -0.240 4.228 4.470 -0.002 0.000 0.220 343 S C 2.134 176.786 174.600 0.087 0.000 1.038 343 S CA 1.922 60.206 58.200 0.140 0.000 1.080 343 S CB -0.774 62.489 63.200 0.106 0.000 1.039 343 S HN 0.395 nan 8.310 nan 0.000 0.419 344 I N 1.632 122.244 120.570 0.070 0.000 2.181 344 I HA -0.255 3.913 4.170 -0.002 0.000 0.247 344 I C 2.633 178.753 176.117 0.005 0.000 1.081 344 I CA 1.419 62.709 61.300 -0.016 0.000 1.340 344 I CB -1.126 36.831 38.000 -0.072 0.000 1.036 344 I HN 0.566 nan 8.210 nan 0.000 0.417 345 G N 0.250 109.154 108.800 0.174 0.000 2.545 345 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 345 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 345 G C 1.420 176.329 174.900 0.014 0.000 1.218 345 G CA 0.817 45.994 45.100 0.128 0.000 0.787 345 G HN 0.362 nan 8.290 nan 0.000 0.571 346 E N 0.225 120.433 120.200 0.014 0.000 2.037 346 E HA -0.252 4.096 4.350 -0.002 0.000 0.214 346 E C 2.630 179.190 176.600 -0.066 0.000 1.041 346 E CA 1.500 57.899 56.400 -0.002 0.000 0.872 346 E CB -0.570 29.172 29.700 0.069 0.000 0.785 346 E HN 0.403 nan 8.360 nan 0.000 0.476 347 Q N -0.128 119.638 119.800 -0.058 0.000 2.105 347 Q HA -0.247 4.091 4.340 -0.002 0.000 0.217 347 Q C 2.285 178.175 176.000 -0.183 0.000 1.029 347 Q CA 1.488 57.219 55.803 -0.120 0.000 0.899 347 Q CB -0.609 28.043 28.738 -0.143 0.000 1.000 347 Q HN 0.270 nan 8.270 nan 0.000 0.414 348 L N 1.028 122.144 121.223 -0.178 0.000 1.970 348 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 348 L C 2.461 179.202 176.870 -0.216 0.000 1.071 348 L CA 1.801 56.516 54.840 -0.208 0.000 0.751 348 L CB -1.491 40.474 42.059 -0.157 0.000 0.889 348 L HN 0.332 nan 8.230 nan 0.000 0.432 349 K N -0.156 120.110 120.400 -0.223 0.000 2.009 349 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 349 K C 1.453 177.906 176.600 -0.245 0.000 1.049 349 K CA 1.955 58.043 56.287 -0.332 0.000 0.929 349 K CB -0.011 32.113 32.500 -0.627 0.000 0.714 349 K HN 0.327 nan 8.250 nan 0.000 0.440 350 D N -0.277 120.022 120.400 -0.168 0.000 2.333 350 D HA 0.002 4.641 4.640 -0.002 0.000 0.208 350 D C 1.243 177.548 176.300 0.009 0.000 0.984 350 D CA 0.755 54.712 54.000 -0.073 0.000 0.873 350 D CB 0.514 41.289 40.800 -0.041 0.000 0.935 350 D HN 0.307 nan 8.370 nan 0.000 0.521 351 K N -0.321 120.077 120.400 -0.003 0.000 2.506 351 K HA 0.132 4.450 4.320 -0.002 0.000 0.237 351 K C 1.778 178.456 176.600 0.131 0.000 1.276 351 K CA -0.661 55.714 56.287 0.147 0.000 0.753 351 K CB 0.042 32.631 32.500 0.149 0.000 1.627 351 K HN -0.164 nan 8.250 nan 0.000 0.397 352 L N 2.794 123.844 121.223 -0.288 0.000 1.997 352 L HA -0.269 4.070 4.340 -0.002 0.000 0.227 352 L C 2.164 179.027 176.870 -0.012 0.000 1.087 352 L CA 2.010 56.606 54.840 -0.407 0.000 0.797 352 L CB -0.805 41.001 42.059 -0.423 0.000 0.902 352 L HN 0.346 nan 8.230 nan 0.000 0.441 353 I N 0.243 120.756 120.570 -0.094 0.000 2.068 353 I HA -0.297 3.872 4.170 -0.002 0.000 0.238 353 I C -0.248 175.822 176.117 -0.079 0.000 1.046 353 I CA 1.911 63.111 61.300 -0.166 0.000 1.306 353 I CB -1.811 35.921 38.000 -0.446 0.000 1.023 353 I HN 0.270 nan 8.210 nan 0.000 0.399 354 P HA -0.132 nan 4.420 nan 0.000 0.221 354 P C 0.575 178.074 177.300 0.331 0.000 1.145 354 P CA 1.362 64.646 63.100 0.308 0.000 0.795 354 P CB 0.102 31.937 31.700 0.226 0.000 0.775 355 R N -2.032 118.666 120.500 0.330 0.000 2.698 355 R HA 0.408 4.746 4.340 -0.002 0.000 0.422 355 R C 1.193 177.728 176.300 0.392 0.000 1.073 355 R CA -0.083 56.194 56.100 0.295 0.000 1.054 355 R CB -0.393 30.011 30.300 0.173 0.000 1.373 355 R HN 0.022 nan 8.270 nan 0.000 0.593 356 A N 0.894 123.917 122.820 0.337 0.000 1.863 356 A HA -0.222 4.096 4.320 -0.002 0.000 0.218 356 A C 2.039 179.772 177.584 0.249 0.000 1.233 356 A CA 2.440 54.621 52.037 0.241 0.000 0.655 356 A CB -0.704 18.319 19.000 0.039 0.000 0.839 356 A HN 0.079 nan 8.150 nan 0.000 0.454 357 V N 0.696 120.767 119.914 0.261 0.000 2.233 357 V HA -0.398 3.720 4.120 -0.002 0.000 0.256 357 V C 2.203 178.441 176.094 0.241 0.000 1.069 357 V CA 2.683 65.147 62.300 0.273 0.000 1.054 357 V CB -1.145 30.772 31.823 0.156 0.000 0.664 357 V HN 0.590 nan 8.190 nan 0.000 0.453 358 D N -1.816 118.640 120.400 0.092 0.000 2.219 358 D HA -0.151 4.488 4.640 -0.002 0.000 0.205 358 D C 1.840 178.077 176.300 -0.105 0.000 0.970 358 D CA 1.052 55.020 54.000 -0.054 0.000 0.851 358 D CB -0.288 40.392 40.800 -0.199 0.000 0.943 358 D HN 0.689 nan 8.370 nan 0.000 0.488 359 W N -0.080 121.242 121.300 0.036 0.000 2.467 359 W HA -0.014 4.645 4.660 -0.002 0.000 0.275 359 W C 2.012 178.511 176.519 -0.033 0.000 1.239 359 W CA -0.093 57.243 57.345 -0.014 0.000 1.266 359 W CB -0.312 29.128 29.460 -0.034 0.000 1.112 359 W HN -0.066 nan 8.180 nan 0.000 0.576 360 F N 1.270 121.249 119.950 0.049 0.000 2.128 360 F HA -0.205 4.321 4.527 -0.003 0.000 0.295 360 F C 2.682 178.489 175.800 0.011 0.000 1.100 360 F CA 2.171 60.134 58.000 -0.062 0.000 1.260 360 F CB -0.709 38.259 39.000 -0.054 0.000 1.009 360 F HN -0.188 nan 8.300 nan 0.000 0.476 361 T N -2.541 111.966 114.554 -0.078 0.000 2.770 361 T HA 0.193 4.541 4.350 -0.002 0.000 0.263 361 T C 1.835 176.439 174.700 -0.161 0.000 1.039 361 T CA 1.424 63.417 62.100 -0.178 0.000 1.142 361 T CB -0.443 68.418 68.868 -0.011 0.000 0.868 361 T HN 0.662 nan 8.240 nan 0.000 0.435 362 G N 0.105 108.840 108.800 -0.109 0.000 2.367 362 G HA2 0.083 4.041 3.960 -0.002 0.000 0.181 362 G HA3 0.083 4.041 3.960 -0.002 0.000 0.181 362 G C 1.164 175.972 174.900 -0.153 0.000 1.000 362 G CA 0.512 45.550 45.100 -0.102 0.000 0.693 362 G HN 0.881 nan 8.290 nan 0.000 0.480 363 A N 1.562 124.282 122.820 -0.167 0.000 1.862 363 A HA 0.216 4.535 4.320 -0.002 0.000 0.214 363 A C 2.915 180.318 177.584 -0.302 0.000 1.228 363 A CA 3.875 55.799 52.037 -0.188 0.000 0.665 363 A CB -1.409 17.497 19.000 -0.158 0.000 0.845 363 A HN 1.930 nan 8.150 nan 0.000 0.459 364 A N -0.814 121.703 122.820 -0.504 0.000 2.082 364 A HA -0.145 4.173 4.320 -0.002 0.000 0.224 364 A C 1.372 178.565 177.584 -0.653 0.000 1.179 364 A CA 1.677 53.252 52.037 -0.770 0.000 0.670 364 A CB -1.149 16.861 19.000 -1.650 0.000 0.817 364 A HN 0.546 nan 8.150 nan 0.000 0.475 365 L N 0.000 120.935 121.223 -0.479 0.000 2.949 365 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 365 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 365 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502