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 1h84_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.340 177.300 0.067 0.000 1.155 5 P CA 0.000 63.151 63.100 0.086 0.000 0.800 5 P CB 0.000 31.814 31.700 0.189 0.000 0.726 6 R N 0.965 121.494 120.500 0.048 0.000 2.460 6 R HA 0.745 5.085 4.340 0.000 0.000 0.303 6 R C -1.279 175.061 176.300 0.066 0.000 0.968 6 R CA -0.583 55.538 56.100 0.035 0.000 0.889 6 R CB 1.247 31.554 30.300 0.012 0.000 1.123 6 R HN 0.234 nan 8.270 nan 0.000 0.455 7 V N 6.121 126.065 119.914 0.051 0.000 2.638 7 V HA 0.421 4.541 4.120 0.000 0.000 0.306 7 V C -0.250 175.847 176.094 0.005 0.000 1.052 7 V CA -0.747 61.590 62.300 0.061 0.000 0.885 7 V CB 1.931 33.776 31.823 0.037 0.000 0.999 7 V HN 0.726 nan 8.190 nan 0.000 0.424 8 I N 4.198 124.770 120.570 0.004 0.000 2.359 8 I HA 0.486 4.656 4.170 0.000 0.000 0.294 8 I C -0.574 175.517 176.117 -0.043 0.000 0.987 8 I CA -0.742 60.533 61.300 -0.042 0.000 1.225 8 I CB 1.952 39.926 38.000 -0.044 0.000 1.366 8 I HN 0.281 nan 8.210 nan 0.000 0.466 9 V N 7.226 127.101 119.914 -0.064 0.000 2.384 9 V HA 0.282 4.402 4.120 0.000 0.000 0.287 9 V C -0.020 176.032 176.094 -0.070 0.000 1.020 9 V CA -0.723 61.541 62.300 -0.060 0.000 0.850 9 V CB 1.794 33.586 31.823 -0.053 0.000 0.987 9 V HN 0.364 nan 8.190 nan 0.000 0.436 10 V N 4.575 124.452 119.914 -0.060 0.000 2.385 10 V HA 0.816 4.936 4.120 0.000 0.000 0.269 10 V C 0.699 176.759 176.094 -0.055 0.000 1.043 10 V CA 0.494 62.755 62.300 -0.065 0.000 0.906 10 V CB 0.521 32.314 31.823 -0.051 0.000 0.995 10 V HN 1.297 nan 8.190 nan 0.000 0.467 11 G N 4.177 112.928 108.800 -0.082 0.000 2.907 11 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 11 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 11 G C -0.225 174.638 174.900 -0.062 0.000 1.115 11 G CA -0.294 44.759 45.100 -0.078 0.000 0.760 11 G HN 1.563 nan 8.290 nan 0.000 0.620 12 A N 1.663 124.437 122.820 -0.076 0.000 3.041 12 A HA 0.802 5.122 4.320 0.000 0.000 0.307 12 A C 1.278 178.837 177.584 -0.041 0.000 1.116 12 A CA 1.075 53.072 52.037 -0.065 0.000 1.001 12 A CB -0.181 18.757 19.000 -0.103 0.000 1.112 12 A HN 2.159 nan 8.150 nan 0.000 0.556 13 G N -0.955 107.851 108.800 0.009 0.000 2.508 13 G HA2 0.365 4.325 3.960 0.000 0.000 0.278 13 G HA3 0.365 4.325 3.960 0.000 0.000 0.278 13 G C 0.912 175.838 174.900 0.044 0.000 1.389 13 G CA 0.186 45.319 45.100 0.055 0.000 1.050 13 G HN 0.355 nan 8.290 nan 0.000 0.522 14 M N 0.474 120.112 119.600 0.063 0.000 2.086 14 M HA -0.125 4.355 4.480 0.000 0.000 0.261 14 M C 2.646 178.996 176.300 0.083 0.000 1.067 14 M CA 2.785 58.136 55.300 0.085 0.000 1.116 14 M CB -0.628 32.026 32.600 0.090 0.000 1.348 14 M HN 0.534 nan 8.290 nan 0.000 0.407 15 S N -0.839 114.897 115.700 0.061 0.000 2.368 15 S HA 0.038 4.508 4.470 0.000 0.000 0.224 15 S C 2.185 176.783 174.600 -0.003 0.000 1.029 15 S CA 0.933 59.146 58.200 0.023 0.000 0.988 15 S CB -1.742 61.470 63.200 0.020 0.000 0.838 15 S HN 0.600 nan 8.310 nan 0.000 0.462 16 G N 2.109 110.915 108.800 0.010 0.000 2.402 16 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 16 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 16 G C 1.398 176.302 174.900 0.007 0.000 1.162 16 G CA 0.845 45.941 45.100 -0.007 0.000 0.777 16 G HN 0.454 nan 8.290 nan 0.000 0.539 17 I N 1.353 121.944 120.570 0.036 0.000 2.315 17 I HA -0.103 4.067 4.170 0.000 0.000 0.248 17 I C 2.915 179.086 176.117 0.090 0.000 1.117 17 I CA 1.456 62.818 61.300 0.103 0.000 1.404 17 I CB -0.802 37.249 38.000 0.085 0.000 1.071 17 I HN 0.281 nan 8.210 nan 0.000 0.419 18 S N 0.903 116.620 115.700 0.029 0.000 2.368 18 S HA -0.116 4.354 4.470 0.000 0.000 0.225 18 S C 2.245 176.748 174.600 -0.162 0.000 1.030 18 S CA 1.428 59.588 58.200 -0.066 0.000 0.999 18 S CB -0.058 63.060 63.200 -0.137 0.000 0.844 18 S HN 0.447 nan 8.310 nan 0.000 0.459 19 A N 1.348 124.088 122.820 -0.132 0.000 1.898 19 A HA 0.278 4.598 4.320 0.000 0.000 0.216 19 A C 2.489 179.955 177.584 -0.196 0.000 1.181 19 A CA 1.732 53.673 52.037 -0.160 0.000 0.620 19 A CB -1.404 17.522 19.000 -0.122 0.000 0.819 19 A HN 0.793 nan 8.150 nan 0.000 0.442 20 A N -0.168 122.556 122.820 -0.160 0.000 1.972 20 A HA -0.160 4.160 4.320 0.000 0.000 0.219 20 A C 2.106 179.360 177.584 -0.550 0.000 1.169 20 A CA 2.000 53.917 52.037 -0.200 0.000 0.635 20 A CB -0.438 18.572 19.000 0.016 0.000 0.810 20 A HN 0.581 nan 8.150 nan 0.000 0.446 21 K N -0.534 119.427 120.400 -0.731 0.000 2.026 21 K HA -0.218 4.102 4.320 0.000 0.000 0.208 21 K C 2.268 178.539 176.600 -0.548 0.000 1.048 21 K CA 1.695 57.329 56.287 -1.089 0.000 0.929 21 K CB -0.152 32.008 32.500 -0.567 0.000 0.713 21 K HN 0.283 nan 8.250 nan 0.000 0.439 22 R N 1.008 121.298 120.500 -0.349 0.000 2.092 22 R HA -0.021 4.319 4.340 0.000 0.000 0.231 22 R C 2.050 178.217 176.300 -0.221 0.000 1.119 22 R CA 1.313 57.270 56.100 -0.239 0.000 0.970 22 R CB -0.496 29.683 30.300 -0.203 0.000 0.864 22 R HN 0.285 nan 8.270 nan 0.000 0.440 23 L N -0.438 120.639 121.223 -0.243 0.000 2.056 23 L HA -0.113 4.227 4.340 0.000 0.000 0.207 23 L C 2.471 179.236 176.870 -0.176 0.000 1.078 23 L CA 1.628 56.352 54.840 -0.194 0.000 0.749 23 L CB -0.671 41.279 42.059 -0.181 0.000 0.901 23 L HN 0.290 nan 8.230 nan 0.000 0.433 24 S N -0.078 115.477 115.700 -0.241 0.000 2.359 24 S HA -0.244 4.226 4.470 0.000 0.000 0.224 24 S C 1.823 176.345 174.600 -0.131 0.000 1.035 24 S CA 1.734 59.827 58.200 -0.177 0.000 1.018 24 S CB -0.143 62.897 63.200 -0.267 0.000 0.876 24 S HN 0.429 nan 8.310 nan 0.000 0.448 25 E N 0.635 120.738 120.200 -0.161 0.000 2.130 25 E HA -0.114 4.236 4.350 0.000 0.000 0.196 25 E C 1.879 178.432 176.600 -0.077 0.000 0.998 25 E CA 1.151 57.489 56.400 -0.103 0.000 0.806 25 E CB -0.234 29.404 29.700 -0.104 0.000 0.738 25 E HN 0.593 nan 8.360 nan 0.000 0.459 26 A N -0.033 122.733 122.820 -0.089 0.000 2.276 26 A HA 0.306 4.626 4.320 0.000 0.000 0.212 26 A C 1.585 179.135 177.584 -0.055 0.000 1.230 26 A CA 0.696 52.691 52.037 -0.070 0.000 0.844 26 A CB -0.418 18.532 19.000 -0.084 0.000 0.860 26 A HN 0.332 nan 8.150 nan 0.000 0.486 27 G N -0.753 108.015 108.800 -0.053 0.000 2.159 27 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 27 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 27 G C 0.131 175.012 174.900 -0.033 0.000 0.977 27 G CA 0.233 45.312 45.100 -0.035 0.000 0.652 27 G HN 0.535 nan 8.290 nan 0.000 0.531 28 I N 2.697 123.237 120.570 -0.051 0.000 2.256 28 I HA 0.250 4.420 4.170 0.000 0.000 0.294 28 I C 1.623 177.719 176.117 -0.036 0.000 1.127 28 I CA 0.535 61.811 61.300 -0.040 0.000 1.247 28 I CB 0.704 38.670 38.000 -0.057 0.000 1.460 28 I HN 0.244 nan 8.210 nan 0.000 0.511 29 T N -0.987 113.559 114.554 -0.013 0.000 3.023 29 T HA 0.035 4.385 4.350 0.000 0.000 0.253 29 T C 0.679 175.385 174.700 0.010 0.000 1.038 29 T CA -0.224 61.878 62.100 0.003 0.000 0.962 29 T CB -0.023 68.852 68.868 0.011 0.000 1.018 29 T HN 0.332 nan 8.240 nan 0.000 0.521 30 D N 1.960 122.363 120.400 0.006 0.000 2.551 30 D HA 0.287 4.927 4.640 0.000 0.000 0.223 30 D C -0.435 175.866 176.300 0.003 0.000 1.144 30 D CA -0.341 53.663 54.000 0.007 0.000 1.025 30 D CB -0.661 40.146 40.800 0.011 0.000 1.085 30 D HN 0.458 nan 8.370 nan 0.000 0.506 31 L N 2.136 123.359 121.223 -0.001 0.000 2.334 31 L HA 0.566 4.906 4.340 0.000 0.000 0.273 31 L C -0.621 176.228 176.870 -0.035 0.000 1.013 31 L CA -1.325 53.509 54.840 -0.010 0.000 0.816 31 L CB 2.011 44.078 42.059 0.015 0.000 1.278 31 L HN 0.117 nan 8.230 nan 0.000 0.431 32 L N 3.658 124.840 121.223 -0.067 0.000 2.491 32 L HA 0.541 4.881 4.340 0.000 0.000 0.267 32 L C -1.096 175.692 176.870 -0.137 0.000 0.971 32 L CA 0.045 54.806 54.840 -0.131 0.000 0.857 32 L CB 1.420 43.352 42.059 -0.213 0.000 1.226 32 L HN 0.377 nan 8.230 nan 0.000 0.408 33 I N 6.130 126.628 120.570 -0.119 0.000 2.312 33 I HA 0.338 4.508 4.170 0.000 0.000 0.290 33 I C -0.591 175.440 176.117 -0.145 0.000 1.008 33 I CA -0.371 60.865 61.300 -0.106 0.000 1.226 33 I CB 1.073 39.034 38.000 -0.064 0.000 1.371 33 I HN 0.444 nan 8.210 nan 0.000 0.468 34 L N 6.369 127.499 121.223 -0.156 0.000 2.262 34 L HA 0.428 4.768 4.340 0.000 0.000 0.288 34 L C -0.118 176.662 176.870 -0.150 0.000 1.035 34 L CA -0.423 54.318 54.840 -0.164 0.000 0.820 34 L CB 1.007 42.964 42.059 -0.171 0.000 1.204 34 L HN 0.524 nan 8.230 nan 0.000 0.424 35 E N 2.417 122.519 120.200 -0.163 0.000 2.158 35 E HA 0.484 4.834 4.350 0.000 0.000 0.271 35 E C 0.426 176.861 176.600 -0.275 0.000 0.911 35 E CA -0.265 56.010 56.400 -0.207 0.000 0.767 35 E CB 2.022 31.605 29.700 -0.193 0.000 1.120 35 E HN 0.551 nan 8.360 nan 0.000 0.405 36 A N 3.605 126.179 122.820 -0.409 0.000 1.877 36 A HA -0.050 4.270 4.320 0.000 0.000 0.216 36 A C 1.350 178.555 177.584 -0.632 0.000 1.186 36 A CA 1.894 53.544 52.037 -0.645 0.000 0.620 36 A CB -1.128 17.123 19.000 -1.248 0.000 0.822 36 A HN 0.745 nan 8.150 nan 0.000 0.443 37 T N -1.916 112.292 114.554 -0.577 0.000 2.814 37 T HA 0.330 4.680 4.350 0.000 0.000 0.284 37 T C 0.446 175.022 174.700 -0.206 0.000 0.998 37 T CA 0.237 62.121 62.100 -0.360 0.000 0.935 37 T CB 0.607 69.230 68.868 -0.409 0.000 1.167 37 T HN 0.358 nan 8.240 nan 0.000 0.545 38 D N -0.638 119.750 120.400 -0.020 0.000 2.324 38 D HA 0.034 4.674 4.640 0.000 0.000 0.235 38 D C 0.668 177.068 176.300 0.167 0.000 1.095 38 D CA -0.052 53.996 54.000 0.080 0.000 0.871 38 D CB -0.599 40.286 40.800 0.142 0.000 0.906 38 D HN 0.842 nan 8.370 nan 0.000 0.522 39 H N -1.495 117.586 119.070 0.018 0.000 2.960 39 H HA 0.450 5.006 4.556 0.000 0.000 0.323 39 H C -0.312 175.026 175.328 0.017 0.000 1.326 39 H CA -1.173 54.920 56.048 0.076 0.000 1.124 39 H CB 0.630 30.494 29.762 0.171 0.000 1.853 39 H HN 0.001 nan 8.280 nan 0.000 0.536 40 I N -3.041 117.553 120.570 0.039 0.000 3.062 40 I HA 0.701 4.871 4.170 0.000 0.000 0.316 40 I C 0.993 177.122 176.117 0.019 0.000 1.041 40 I CA -0.219 61.002 61.300 -0.131 0.000 1.069 40 I CB 1.701 39.521 38.000 -0.299 0.000 1.300 40 I HN 0.923 nan 8.210 nan 0.000 0.518 41 G N 0.745 109.542 108.800 -0.004 0.000 2.307 41 G HA2 -0.028 3.932 3.960 0.000 0.000 0.210 41 G HA3 -0.028 3.932 3.960 0.000 0.000 0.210 41 G C 0.976 175.981 174.900 0.175 0.000 1.005 41 G CA 0.184 45.354 45.100 0.116 0.000 0.634 41 G HN 2.043 nan 8.290 nan 0.000 0.496 42 G N 0.638 109.559 108.800 0.200 0.000 2.660 42 G HA2 -0.410 3.550 3.960 0.000 0.000 0.321 42 G HA3 -0.410 3.550 3.960 0.000 0.000 0.321 42 G C 0.959 176.022 174.900 0.271 0.000 1.246 42 G CA 1.542 46.834 45.100 0.320 0.000 1.000 42 G HN 1.222 nan 8.290 nan 0.000 0.550 43 R N 0.293 120.883 120.500 0.151 0.000 2.357 43 R HA 0.201 4.541 4.340 0.000 0.000 0.202 43 R C 0.873 177.190 176.300 0.028 0.000 1.047 43 R CA 0.574 56.618 56.100 -0.094 0.000 1.034 43 R CB -0.148 29.991 30.300 -0.269 0.000 0.875 43 R HN 0.419 nan 8.270 nan 0.000 0.473 44 M N 0.233 119.909 119.600 0.127 0.000 2.047 44 M HA 0.203 4.683 4.480 0.000 0.000 0.342 44 M C -1.052 175.446 176.300 0.329 0.000 1.058 44 M CA -0.333 55.036 55.300 0.114 0.000 0.991 44 M CB 1.405 33.975 32.600 -0.050 0.000 1.474 44 M HN -0.052 nan 8.290 nan 0.000 0.419 45 H N 2.608 121.818 119.070 0.234 0.000 3.129 45 H HA 0.369 4.925 4.556 0.000 0.000 0.342 45 H C -1.559 173.876 175.328 0.178 0.000 1.092 45 H CA -0.961 55.219 56.048 0.221 0.000 1.310 45 H CB 1.469 31.392 29.762 0.267 0.000 1.932 45 H HN 0.608 nan 8.280 nan 0.000 0.507 46 K N 2.536 122.732 120.400 -0.340 0.000 2.210 46 K HA 0.743 5.063 4.320 0.000 0.000 0.236 46 K C -0.857 175.515 176.600 -0.381 0.000 1.016 46 K CA -0.805 55.336 56.287 -0.244 0.000 0.913 46 K CB 2.249 34.655 32.500 -0.156 0.000 1.141 46 K HN 0.443 nan 8.250 nan 0.000 0.462 47 T N -0.404 114.020 114.554 -0.218 0.000 2.840 47 T HA 0.147 4.498 4.350 0.000 0.000 0.317 47 T C -1.687 172.928 174.700 -0.141 0.000 1.401 47 T CA -0.869 61.126 62.100 -0.176 0.000 1.028 47 T CB 1.322 70.125 68.868 -0.109 0.000 1.317 47 T HN 0.720 nan 8.240 nan 0.000 0.495 48 N N 2.554 121.196 118.700 -0.097 0.000 2.442 48 N HA 0.276 5.016 4.740 0.000 0.000 0.265 48 N C -1.426 174.073 175.510 -0.017 0.000 1.138 48 N CA 0.056 53.057 53.050 -0.081 0.000 0.956 48 N CB 0.328 38.772 38.487 -0.071 0.000 1.067 48 N HN 0.469 nan 8.380 nan 0.000 0.474 49 F N 3.671 123.474 119.950 -0.245 0.000 2.507 49 F HA 0.474 5.001 4.527 0.000 0.000 0.328 49 F C 0.420 176.111 175.800 -0.182 0.000 1.136 49 F CA -0.704 57.160 58.000 -0.225 0.000 0.930 49 F CB 0.880 39.671 39.000 -0.349 0.000 1.166 49 F HN 0.636 nan 8.300 nan 0.000 0.436 50 A N 4.069 126.523 122.820 -0.611 0.000 2.704 50 A HA 0.120 4.440 4.320 0.000 0.000 0.299 50 A C 1.678 179.071 177.584 -0.318 0.000 1.507 50 A CA 1.589 53.271 52.037 -0.591 0.000 0.776 50 A CB -2.139 16.285 19.000 -0.960 0.000 1.027 50 A HN 2.705 nan 8.150 nan 0.000 0.475 51 G N -2.349 106.324 108.800 -0.211 0.000 2.175 51 G HA2 -0.115 3.845 3.960 0.000 0.000 0.244 51 G HA3 -0.115 3.845 3.960 0.000 0.000 0.244 51 G C 0.353 175.173 174.900 -0.134 0.000 0.982 51 G CA 0.638 45.652 45.100 -0.144 0.000 0.641 51 G HN 2.508 nan 8.290 nan 0.000 0.527 52 I N -2.883 117.582 120.570 -0.176 0.000 2.828 52 I HA 0.768 4.938 4.170 0.000 0.000 0.302 52 I C -0.905 175.080 176.117 -0.219 0.000 1.101 52 I CA -1.581 59.600 61.300 -0.197 0.000 1.031 52 I CB 1.845 39.660 38.000 -0.307 0.000 1.231 52 I HN -0.150 nan 8.210 nan 0.000 0.427 53 N N 3.645 122.233 118.700 -0.187 0.000 2.444 53 N HA 0.543 5.283 4.740 0.000 0.000 0.271 53 N C -0.546 174.817 175.510 -0.245 0.000 1.069 53 N CA -0.278 52.667 53.050 -0.175 0.000 0.965 53 N CB 1.770 40.196 38.487 -0.101 0.000 1.092 53 N HN 0.612 nan 8.380 nan 0.000 0.476 54 V N -0.771 118.953 119.914 -0.316 0.000 3.046 54 V HA 0.596 4.716 4.120 0.000 0.000 0.316 54 V C -0.121 175.867 176.094 -0.176 0.000 1.104 54 V CA -0.977 61.100 62.300 -0.372 0.000 1.006 54 V CB 2.325 33.558 31.823 -0.983 0.000 1.058 54 V HN 0.319 nan 8.190 nan 0.000 0.440 55 E N 1.891 122.105 120.200 0.024 0.000 2.194 55 E HA 0.393 4.743 4.350 0.000 0.000 0.284 55 E C 0.575 177.359 176.600 0.307 0.000 1.035 55 E CA -0.186 56.306 56.400 0.154 0.000 0.836 55 E CB 1.905 31.709 29.700 0.172 0.000 1.070 55 E HN 0.722 nan 8.360 nan 0.000 0.401 56 L N 1.519 122.934 121.223 0.320 0.000 2.156 56 L HA -0.026 4.314 4.340 0.000 0.000 0.208 56 L C 1.469 178.793 176.870 0.756 0.000 1.095 56 L CA 1.239 56.378 54.840 0.498 0.000 0.770 56 L CB -0.023 42.292 42.059 0.426 0.000 0.914 56 L HN 0.512 nan 8.230 nan 0.000 0.439 57 G N -1.092 108.065 108.800 0.594 0.000 3.410 57 G HA2 0.521 4.481 3.960 0.000 0.000 0.189 57 G HA3 0.521 4.481 3.960 0.000 0.000 0.189 57 G C -0.315 174.721 174.900 0.227 0.000 1.404 57 G CA 0.197 45.478 45.100 0.302 0.000 0.898 57 G HN 0.198 nan 8.290 nan 0.000 0.650 58 A N -0.622 122.272 122.820 0.123 0.000 2.531 58 A HA 0.337 4.657 4.320 0.000 0.000 0.236 58 A C 0.635 178.434 177.584 0.358 0.000 1.062 58 A CA 1.008 53.159 52.037 0.189 0.000 0.760 58 A CB 0.014 19.051 19.000 0.062 0.000 0.995 58 A HN 0.714 nan 8.150 nan 0.000 0.501 59 N N -0.322 118.596 118.700 0.364 0.000 2.166 59 N HA 0.134 4.874 4.740 0.000 0.000 0.222 59 N C -0.550 174.786 175.510 -0.291 0.000 1.282 59 N CA -0.290 52.704 53.050 -0.092 0.000 0.890 59 N CB 0.345 38.490 38.487 -0.570 0.000 1.114 59 N HN 0.770 nan 8.380 nan 0.000 0.494 60 W N 1.391 122.748 121.300 0.095 0.000 2.706 60 W HA 0.530 5.190 4.660 0.000 0.000 0.346 60 W C -0.686 175.954 176.519 0.202 0.000 1.071 60 W CA -0.620 56.787 57.345 0.103 0.000 1.206 60 W CB 1.363 30.951 29.460 0.213 0.000 1.413 60 W HN -0.413 nan 8.180 nan 0.000 0.542 61 V N 2.465 122.634 119.914 0.425 0.000 2.348 61 V HA 0.109 4.229 4.120 0.000 0.000 0.270 61 V C 0.016 176.328 176.094 0.362 0.000 1.037 61 V CA -0.326 62.217 62.300 0.404 0.000 0.872 61 V CB 0.620 32.672 31.823 0.382 0.000 1.002 61 V HN 0.377 nan 8.190 nan 0.000 0.464 62 E N 3.504 123.892 120.200 0.315 0.000 2.175 62 E HA 0.605 4.955 4.350 0.000 0.000 0.278 62 E C 0.475 177.073 176.600 -0.004 0.000 0.969 62 E CA -0.204 56.318 56.400 0.202 0.000 0.796 62 E CB 1.789 31.558 29.700 0.115 0.000 1.104 62 E HN 0.945 nan 8.360 nan 0.000 0.395 63 G N 1.489 110.363 108.800 0.123 0.000 2.858 63 G HA2 -0.091 3.869 3.960 0.000 0.000 0.272 63 G HA3 -0.091 3.869 3.960 0.000 0.000 0.272 63 G C -0.690 174.195 174.900 -0.025 0.000 1.003 63 G CA -0.594 44.553 45.100 0.077 0.000 1.241 63 G HN 0.343 nan 8.290 nan 0.000 0.569 64 V N 2.191 122.097 119.914 -0.013 0.000 3.049 64 V HA 0.739 4.859 4.120 0.000 0.000 0.309 64 V C 0.658 176.701 176.094 -0.086 0.000 1.148 64 V CA -0.431 61.737 62.300 -0.220 0.000 0.990 64 V CB 2.035 33.514 31.823 -0.575 0.000 1.039 64 V HN 0.927 nan 8.190 nan 0.000 0.430 65 N N 0.661 119.283 118.700 -0.130 0.000 2.829 65 N HA -0.133 4.607 4.740 0.000 0.000 0.250 65 N C 0.214 175.736 175.510 0.020 0.000 1.090 65 N CA 1.233 54.265 53.050 -0.031 0.000 0.781 65 N CB -0.945 37.548 38.487 0.010 0.000 1.124 65 N HN 1.104 nan 8.380 nan 0.000 0.559 66 G N -0.954 107.873 108.800 0.045 0.000 2.702 66 G HA2 0.568 4.528 3.960 0.000 0.000 0.254 66 G HA3 0.568 4.528 3.960 0.000 0.000 0.254 66 G C 1.129 176.069 174.900 0.067 0.000 1.380 66 G CA 0.048 45.186 45.100 0.063 0.000 1.042 66 G HN 0.120 nan 8.290 nan 0.000 0.557 67 G N -1.238 107.597 108.800 0.057 0.000 2.470 67 G HA2 0.060 4.020 3.960 0.000 0.000 0.220 67 G HA3 0.060 4.020 3.960 0.000 0.000 0.220 67 G C 0.743 175.691 174.900 0.079 0.000 1.121 67 G CA 0.697 45.827 45.100 0.050 0.000 0.766 67 G HN 0.433 nan 8.290 nan 0.000 0.553 68 K N -1.026 119.459 120.400 0.141 0.000 2.443 68 K HA 0.477 4.797 4.320 0.000 0.000 0.251 68 K C -1.273 175.488 176.600 0.267 0.000 0.972 68 K CA -1.121 55.288 56.287 0.204 0.000 0.833 68 K CB 2.186 34.845 32.500 0.265 0.000 1.317 68 K HN 0.022 nan 8.250 nan 0.000 0.441 69 M N 3.029 122.719 119.600 0.150 0.000 2.143 69 M HA 0.121 4.601 4.480 0.000 0.000 0.348 69 M C -0.315 175.802 176.300 -0.305 0.000 1.375 69 M CA -0.238 55.062 55.300 0.000 0.000 1.124 69 M CB 0.073 32.680 32.600 0.011 0.000 1.669 69 M HN 0.377 nan 8.290 nan 0.000 0.469 70 N N 7.329 125.619 118.700 -0.684 0.000 2.440 70 N HA 0.070 4.810 4.740 0.000 0.000 0.265 70 N C -1.938 173.222 175.510 -0.583 0.000 1.239 70 N CA -1.192 51.034 53.050 -1.374 0.000 0.909 70 N CB 0.947 38.800 38.487 -1.057 0.000 1.066 70 N HN 0.473 nan 8.380 nan 0.000 0.474 71 P HA -0.128 nan 4.420 nan 0.000 0.221 71 P C 1.359 178.469 177.300 -0.318 0.000 1.145 71 P CA 0.749 63.683 63.100 -0.277 0.000 0.795 71 P CB 0.382 31.985 31.700 -0.161 0.000 0.775 72 I N -1.775 118.621 120.570 -0.291 0.000 2.617 72 I HA -0.114 4.056 4.170 0.000 0.000 0.256 72 I C 2.487 178.589 176.117 -0.024 0.000 1.167 72 I CA 0.520 61.721 61.300 -0.165 0.000 1.469 72 I CB -1.508 36.495 38.000 0.006 0.000 1.098 72 I HN 0.117 nan 8.210 nan 0.000 0.436 73 W N 3.487 124.642 121.300 -0.241 0.000 2.335 73 W HA -0.184 4.476 4.660 0.000 0.000 0.311 73 W C -0.752 175.650 176.519 -0.194 0.000 1.213 73 W CA 1.624 58.842 57.345 -0.213 0.000 1.274 73 W CB -1.288 28.026 29.460 -0.243 0.000 1.148 73 W HN 0.066 nan 8.180 nan 0.000 0.498 74 P HA -0.193 nan 4.420 nan 0.000 0.216 74 P C 1.653 178.722 177.300 -0.386 0.000 1.153 74 P CA 2.189 65.065 63.100 -0.374 0.000 0.848 74 P CB -0.327 31.259 31.700 -0.190 0.000 0.787 75 I N -1.663 118.727 120.570 -0.300 0.000 2.252 75 I HA -0.182 3.988 4.170 0.000 0.000 0.245 75 I C 2.189 178.103 176.117 -0.339 0.000 1.102 75 I CA 1.244 62.352 61.300 -0.319 0.000 1.385 75 I CB -0.737 37.127 38.000 -0.226 0.000 1.064 75 I HN -0.157 nan 8.210 nan 0.000 0.414 76 V N 0.989 120.711 119.914 -0.322 0.000 2.283 76 V HA -0.227 3.893 4.120 0.000 0.000 0.243 76 V C 2.085 177.863 176.094 -0.527 0.000 1.039 76 V CA 2.175 64.282 62.300 -0.321 0.000 1.016 76 V CB -0.652 31.048 31.823 -0.205 0.000 0.650 76 V HN 0.420 nan 8.190 nan 0.000 0.449 77 N N -1.032 117.111 118.700 -0.927 0.000 2.463 77 N HA -0.040 4.700 4.740 0.000 0.000 0.181 77 N C 1.492 176.622 175.510 -0.633 0.000 1.078 77 N CA 1.183 53.604 53.050 -1.048 0.000 0.902 77 N CB 0.333 37.605 38.487 -2.025 0.000 0.970 77 N HN 0.437 nan 8.380 nan 0.000 0.451 78 S N -2.601 112.794 115.700 -0.510 0.000 3.472 78 S HA 0.091 4.561 4.470 0.000 0.000 0.247 78 S C 1.569 175.998 174.600 -0.285 0.000 1.084 78 S CA 0.070 58.066 58.200 -0.341 0.000 0.795 78 S CB -0.203 62.821 63.200 -0.295 0.000 0.892 78 S HN 0.160 nan 8.310 nan 0.000 0.513 79 T N 3.315 117.678 114.554 -0.318 0.000 2.684 79 T HA 0.071 4.421 4.350 0.000 0.000 0.267 79 T C 1.546 176.060 174.700 -0.309 0.000 1.036 79 T CA 1.249 63.154 62.100 -0.325 0.000 1.148 79 T CB -0.319 68.251 68.868 -0.496 0.000 0.863 79 T HN 0.176 nan 8.240 nan 0.000 0.436 80 L N -0.415 120.616 121.223 -0.320 0.000 2.463 80 L HA 0.277 4.617 4.340 0.000 0.000 0.219 80 L C 0.561 177.320 176.870 -0.185 0.000 1.088 80 L CA 0.073 54.775 54.840 -0.230 0.000 0.849 80 L CB -0.086 41.855 42.059 -0.198 0.000 1.012 80 L HN 0.153 nan 8.230 nan 0.000 0.468 81 K N 1.366 121.628 120.400 -0.230 0.000 3.162 81 K HA -0.154 4.166 4.320 0.000 0.000 0.268 81 K C -0.466 176.033 176.600 -0.169 0.000 1.062 81 K CA 0.219 56.383 56.287 -0.204 0.000 0.769 81 K CB -1.836 30.574 32.500 -0.150 0.000 1.274 81 K HN 0.262 nan 8.250 nan 0.000 0.478 82 L N 0.922 122.037 121.223 -0.181 0.000 2.380 82 L HA 0.201 4.541 4.340 0.000 0.000 0.273 82 L C 1.163 177.951 176.870 -0.137 0.000 1.138 82 L CA -0.372 54.394 54.840 -0.124 0.000 0.832 82 L CB 0.564 42.564 42.059 -0.098 0.000 1.124 82 L HN 0.235 nan 8.230 nan 0.000 0.454 83 R N 3.214 123.654 120.500 -0.100 0.000 2.570 83 R HA 0.102 4.442 4.340 0.000 0.000 0.277 83 R C -0.614 175.585 176.300 -0.168 0.000 1.039 83 R CA 0.200 56.212 56.100 -0.147 0.000 1.065 83 R CB 0.306 30.570 30.300 -0.059 0.000 0.964 83 R HN 0.923 nan 8.270 nan 0.000 0.428 84 N N 1.698 120.183 118.700 -0.357 0.000 2.961 84 N HA 0.370 5.110 4.740 0.000 0.000 0.245 84 N C -1.803 173.430 175.510 -0.461 0.000 1.404 84 N CA -0.835 52.116 53.050 -0.165 0.000 0.880 84 N CB 0.932 39.482 38.487 0.105 0.000 1.461 84 N HN 0.296 nan 8.380 nan 0.000 0.510 85 F N -0.874 119.252 119.950 0.293 0.000 2.581 85 F HA 0.500 5.027 4.527 0.000 0.000 0.311 85 F C 0.379 176.241 175.800 0.103 0.000 1.113 85 F CA -0.854 57.269 58.000 0.205 0.000 0.935 85 F CB 2.203 41.246 39.000 0.071 0.000 1.232 85 F HN 0.429 nan 8.300 nan 0.000 0.445 86 R N 1.506 122.025 120.500 0.032 0.000 2.489 86 R HA 0.337 4.677 4.340 0.000 0.000 0.287 86 R C -0.474 175.762 176.300 -0.107 0.000 1.053 86 R CA 0.070 55.845 56.100 -0.542 0.000 1.036 86 R CB 0.603 30.553 30.300 -0.583 0.000 0.966 86 R HN 0.716 nan 8.270 nan 0.000 0.432 87 S N 2.717 118.393 115.700 -0.039 0.000 2.545 87 S HA 0.046 4.516 4.470 0.000 0.000 0.275 87 S C -0.533 173.928 174.600 -0.232 0.000 1.299 87 S CA -0.494 57.714 58.200 0.013 0.000 1.048 87 S CB 1.149 64.416 63.200 0.112 0.000 0.938 87 S HN 0.535 nan 8.310 nan 0.000 0.496 88 D N 1.412 121.702 120.400 -0.183 0.000 2.381 88 D HA 0.292 4.933 4.640 0.000 0.000 0.235 88 D C -0.679 175.531 176.300 -0.150 0.000 1.068 88 D CA -0.678 53.259 54.000 -0.104 0.000 0.832 88 D CB 0.393 41.241 40.800 0.080 0.000 1.101 88 D HN 0.398 nan 8.370 nan 0.000 0.515 89 F N 1.404 121.431 119.950 0.128 0.000 2.641 89 F HA 0.157 4.684 4.527 0.000 0.000 0.302 89 F C 1.547 177.387 175.800 0.066 0.000 1.098 89 F CA -0.486 57.565 58.000 0.084 0.000 1.318 89 F CB 0.546 39.539 39.000 -0.011 0.000 1.035 89 F HN 0.241 nan 8.300 nan 0.000 0.551 90 D N -0.495 120.017 120.400 0.187 0.000 2.310 90 D HA -0.164 4.476 4.640 0.000 0.000 0.212 90 D C 0.894 177.068 176.300 -0.211 0.000 0.965 90 D CA 1.347 55.310 54.000 -0.062 0.000 0.879 90 D CB -0.174 40.481 40.800 -0.243 0.000 0.921 90 D HN 0.350 nan 8.370 nan 0.000 0.510 91 Y N -0.003 120.344 120.300 0.077 0.000 2.658 91 Y HA 0.286 4.836 4.550 0.000 0.000 0.276 91 Y C 1.818 177.756 175.900 0.064 0.000 1.167 91 Y CA -0.330 57.806 58.100 0.060 0.000 1.230 91 Y CB -0.235 38.262 38.460 0.062 0.000 1.144 91 Y HN -0.123 nan 8.280 nan 0.000 0.529 92 L N -0.251 121.064 121.223 0.153 0.000 2.079 92 L HA -0.258 4.082 4.340 0.000 0.000 0.210 92 L C 2.518 179.416 176.870 0.048 0.000 1.081 92 L CA 1.330 56.220 54.840 0.083 0.000 0.752 92 L CB -0.470 41.531 42.059 -0.096 0.000 0.896 92 L HN 0.402 nan 8.230 nan 0.000 0.433 93 A N -0.786 122.040 122.820 0.010 0.000 2.076 93 A HA -0.239 4.081 4.320 0.000 0.000 0.220 93 A C 2.042 179.646 177.584 0.033 0.000 1.160 93 A CA 1.425 53.458 52.037 -0.007 0.000 0.653 93 A CB -0.352 18.627 19.000 -0.034 0.000 0.801 93 A HN 0.543 nan 8.150 nan 0.000 0.455 94 Q N -0.707 119.136 119.800 0.072 0.000 2.360 94 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 94 Q C -0.173 175.847 176.000 0.034 0.000 0.915 94 Q CA 0.018 55.859 55.803 0.063 0.000 0.943 94 Q CB 0.273 29.077 28.738 0.111 0.000 1.064 94 Q HN 0.582 nan 8.270 nan 0.000 0.511 95 N N 0.206 118.950 118.700 0.072 0.000 2.517 95 N HA 0.145 4.885 4.740 0.000 0.000 0.285 95 N C -1.321 174.285 175.510 0.161 0.000 1.528 95 N CA 0.127 53.240 53.050 0.105 0.000 0.892 95 N CB 1.884 40.535 38.487 0.272 0.000 1.356 95 N HN -0.106 nan 8.380 nan 0.000 0.495 96 V N 1.991 121.943 119.914 0.063 0.000 2.347 96 V HA 0.347 4.467 4.120 0.000 0.000 0.280 96 V C -0.511 175.698 176.094 0.192 0.000 1.021 96 V CA -0.591 61.829 62.300 0.199 0.000 0.847 96 V CB 0.431 32.333 31.823 0.131 0.000 0.990 96 V HN 0.130 nan 8.190 nan 0.000 0.444 97 Y N 3.199 123.659 120.300 0.267 0.000 2.299 97 Y HA 0.404 4.954 4.550 0.000 0.000 0.326 97 Y C 0.913 176.933 175.900 0.200 0.000 1.164 97 Y CA -0.658 57.555 58.100 0.188 0.000 1.234 97 Y CB 0.840 39.379 38.460 0.132 0.000 1.219 97 Y HN 0.478 nan 8.280 nan 0.000 0.497 98 K N 1.478 121.936 120.400 0.096 0.000 2.202 98 K HA 0.007 4.327 4.320 0.000 0.000 0.264 98 K C 1.022 177.676 176.600 0.089 0.000 1.010 98 K CA -0.341 55.912 56.287 -0.056 0.000 0.940 98 K CB 0.806 33.103 32.500 -0.340 0.000 0.983 98 K HN 0.792 nan 8.250 nan 0.000 0.475 99 E N 1.550 121.753 120.200 0.005 0.000 2.130 99 E HA -0.235 4.115 4.350 0.000 0.000 0.196 99 E C 0.013 176.752 176.600 0.232 0.000 0.998 99 E CA 1.357 57.784 56.400 0.045 0.000 0.806 99 E CB 0.242 29.950 29.700 0.014 0.000 0.738 99 E HN 0.433 nan 8.360 nan 0.000 0.459 100 D N -0.292 120.170 120.400 0.104 0.000 2.722 100 D HA 0.201 4.841 4.640 0.000 0.000 0.239 100 D C -0.207 176.113 176.300 0.033 0.000 1.249 100 D CA 0.621 54.662 54.000 0.070 0.000 0.830 100 D CB 0.486 41.315 40.800 0.048 0.000 1.025 100 D HN 0.287 nan 8.370 nan 0.000 0.486 101 G N 0.076 108.909 108.800 0.056 0.000 2.895 101 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 101 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 101 G C 0.270 175.156 174.900 -0.024 0.000 1.108 101 G CA -0.503 44.608 45.100 0.018 0.000 0.761 101 G HN 0.621 nan 8.290 nan 0.000 0.611 102 G N -0.940 107.860 108.800 0.001 0.000 2.787 102 G HA2 0.411 4.371 3.960 0.000 0.000 0.685 102 G HA3 0.411 4.371 3.960 0.000 0.000 0.685 102 G C 0.464 175.235 174.900 -0.216 0.000 1.437 102 G CA 0.348 45.399 45.100 -0.081 0.000 0.872 102 G HN 2.501 nan 8.290 nan 0.000 0.566 103 V N -0.983 118.728 119.914 -0.338 0.000 2.997 103 V HA 0.792 4.912 4.120 0.000 0.000 0.311 103 V C 0.682 176.663 176.094 -0.188 0.000 1.066 103 V CA -1.331 60.747 62.300 -0.370 0.000 1.039 103 V CB 1.148 32.702 31.823 -0.448 0.000 1.081 103 V HN 0.889 nan 8.190 nan 0.000 0.467 104 Y N 0.445 120.695 120.300 -0.083 0.000 2.299 104 Y HA 0.306 4.856 4.550 0.000 0.000 0.335 104 Y C 0.887 176.801 175.900 0.022 0.000 1.287 104 Y CA 0.556 58.664 58.100 0.014 0.000 1.424 104 Y CB 0.412 38.944 38.460 0.120 0.000 1.326 104 Y HN 0.968 nan 8.280 nan 0.000 0.567 105 D N 0.894 121.440 120.400 0.244 0.000 2.458 105 D HA -0.061 4.579 4.640 0.000 0.000 0.243 105 D C 1.084 177.494 176.300 0.184 0.000 1.146 105 D CA 0.178 54.275 54.000 0.162 0.000 0.877 105 D CB 0.695 41.581 40.800 0.143 0.000 1.176 105 D HN 0.687 nan 8.370 nan 0.000 0.461 106 E N 2.435 122.696 120.200 0.101 0.000 2.058 106 E HA -0.283 4.067 4.350 0.000 0.000 0.194 106 E C 0.753 177.383 176.600 0.050 0.000 0.997 106 E CA 1.497 57.936 56.400 0.065 0.000 0.801 106 E CB 0.124 29.851 29.700 0.044 0.000 0.746 106 E HN 0.607 nan 8.360 nan 0.000 0.450 107 D N -0.394 120.046 120.400 0.067 0.000 2.144 107 D HA -0.167 4.473 4.640 0.000 0.000 0.200 107 D C 1.653 177.993 176.300 0.066 0.000 0.978 107 D CA 0.877 54.907 54.000 0.051 0.000 0.833 107 D CB -0.484 40.350 40.800 0.057 0.000 0.961 107 D HN 0.324 nan 8.370 nan 0.000 0.470 108 Y N 1.844 122.150 120.300 0.010 0.000 2.145 108 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 108 Y C 2.128 178.012 175.900 -0.027 0.000 1.145 108 Y CA 1.050 59.152 58.100 0.003 0.000 1.148 108 Y CB -0.562 37.920 38.460 0.037 0.000 0.981 108 Y HN -0.186 nan 8.280 nan 0.000 0.507 109 V N 0.617 120.379 119.914 -0.252 0.000 2.343 109 V HA -0.301 3.819 4.120 0.000 0.000 0.247 109 V C 2.377 178.313 176.094 -0.264 0.000 1.051 109 V CA 2.134 64.215 62.300 -0.364 0.000 1.036 109 V CB -0.966 30.758 31.823 -0.164 0.000 0.654 109 V HN 0.365 nan 8.190 nan 0.000 0.451 110 Q N 0.600 120.312 119.800 -0.147 0.000 2.135 110 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 110 Q C 2.122 178.044 176.000 -0.130 0.000 0.981 110 Q CA 1.805 57.539 55.803 -0.115 0.000 0.856 110 Q CB -0.312 28.384 28.738 -0.071 0.000 0.902 110 Q HN 0.599 nan 8.270 nan 0.000 0.425 111 K N -0.609 119.701 120.400 -0.151 0.000 2.057 111 K HA -0.104 4.216 4.320 0.000 0.000 0.207 111 K C 2.016 178.517 176.600 -0.165 0.000 1.049 111 K CA 1.162 57.371 56.287 -0.131 0.000 0.931 111 K CB -0.035 32.408 32.500 -0.095 0.000 0.714 111 K HN 0.101 nan 8.250 nan 0.000 0.440 112 R N 0.942 121.273 120.500 -0.282 0.000 2.096 112 R HA -0.036 4.304 4.340 0.000 0.000 0.235 112 R C 2.218 178.428 176.300 -0.151 0.000 1.127 112 R CA 1.118 57.070 56.100 -0.246 0.000 0.968 112 R CB -0.780 29.290 30.300 -0.383 0.000 0.861 112 R HN 0.307 nan 8.270 nan 0.000 0.440 113 I N 0.788 121.269 120.570 -0.149 0.000 2.315 113 I HA -0.211 3.959 4.170 0.000 0.000 0.248 113 I C 2.002 178.076 176.117 -0.071 0.000 1.117 113 I CA 1.237 62.480 61.300 -0.095 0.000 1.404 113 I CB -0.221 37.721 38.000 -0.096 0.000 1.071 113 I HN 0.212 nan 8.210 nan 0.000 0.419 114 E N 0.514 120.668 120.200 -0.078 0.000 2.106 114 E HA -0.237 4.113 4.350 0.000 0.000 0.192 114 E C 2.092 178.663 176.600 -0.048 0.000 0.984 114 E CA 0.944 57.308 56.400 -0.059 0.000 0.806 114 E CB -0.033 29.633 29.700 -0.057 0.000 0.750 114 E HN 0.280 nan 8.360 nan 0.000 0.458 115 L N 0.611 121.802 121.223 -0.054 0.000 2.093 115 L HA -0.087 4.253 4.340 0.000 0.000 0.208 115 L C 2.134 178.991 176.870 -0.022 0.000 1.085 115 L CA 1.696 56.512 54.840 -0.039 0.000 0.755 115 L CB -0.347 41.685 42.059 -0.045 0.000 0.904 115 L HN 0.032 nan 8.230 nan 0.000 0.435 116 A N -0.844 121.965 122.820 -0.017 0.000 1.933 116 A HA -0.199 4.121 4.320 0.000 0.000 0.218 116 A C 1.962 179.560 177.584 0.023 0.000 1.175 116 A CA 1.823 53.873 52.037 0.021 0.000 0.628 116 A CB -0.723 18.294 19.000 0.027 0.000 0.814 116 A HN 0.502 nan 8.150 nan 0.000 0.444 117 D N 0.116 120.508 120.400 -0.013 0.000 2.144 117 D HA -0.116 4.524 4.640 0.000 0.000 0.200 117 D C 2.498 178.793 176.300 -0.007 0.000 0.978 117 D CA 1.703 55.690 54.000 -0.022 0.000 0.833 117 D CB -0.357 40.417 40.800 -0.043 0.000 0.961 117 D HN 0.583 nan 8.370 nan 0.000 0.470 118 S N 0.098 115.790 115.700 -0.013 0.000 2.368 118 S HA -0.122 4.348 4.470 0.000 0.000 0.225 118 S C 2.258 176.854 174.600 -0.006 0.000 1.030 118 S CA 0.878 59.069 58.200 -0.014 0.000 0.999 118 S CB -0.750 62.436 63.200 -0.023 0.000 0.844 118 S HN 0.088 nan 8.310 nan 0.000 0.459 119 V N 2.516 122.431 119.914 0.002 0.000 2.343 119 V HA -0.181 3.939 4.120 0.000 0.000 0.247 119 V C 2.845 178.959 176.094 0.034 0.000 1.051 119 V CA 2.256 64.559 62.300 0.006 0.000 1.036 119 V CB -0.875 30.958 31.823 0.016 0.000 0.654 119 V HN 0.657 nan 8.190 nan 0.000 0.451 120 E N 0.065 120.311 120.200 0.076 0.000 2.110 120 E HA -0.260 4.091 4.350 0.000 0.000 0.193 120 E C 2.126 178.760 176.600 0.056 0.000 0.988 120 E CA 1.506 57.975 56.400 0.115 0.000 0.804 120 E CB -0.051 29.754 29.700 0.175 0.000 0.745 120 E HN 0.719 nan 8.360 nan 0.000 0.458 121 E N -0.155 120.059 120.200 0.024 0.000 2.077 121 E HA -0.184 4.166 4.350 0.000 0.000 0.193 121 E C 2.104 178.704 176.600 0.001 0.000 0.989 121 E CA 1.175 57.579 56.400 0.007 0.000 0.800 121 E CB -0.025 29.671 29.700 -0.007 0.000 0.746 121 E HN 0.305 nan 8.360 nan 0.000 0.452 122 M N -0.031 119.567 119.600 -0.004 0.000 2.149 122 M HA -0.090 4.390 4.480 0.000 0.000 0.261 122 M C 2.381 178.675 176.300 -0.010 0.000 1.064 122 M CA 1.406 56.699 55.300 -0.012 0.000 1.102 122 M CB -1.170 31.417 32.600 -0.021 0.000 1.369 122 M HN 0.238 nan 8.290 nan 0.000 0.408 123 G N -0.135 108.664 108.800 -0.002 0.000 2.408 123 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 123 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 123 G C 1.467 176.359 174.900 -0.012 0.000 1.150 123 G CA 0.525 45.619 45.100 -0.009 0.000 0.776 123 G HN 0.528 nan 8.290 nan 0.000 0.542 124 E N 0.386 120.586 120.200 -0.001 0.000 2.150 124 E HA -0.082 4.268 4.350 0.000 0.000 0.193 124 E C 2.441 179.029 176.600 -0.021 0.000 0.985 124 E CA 0.782 57.176 56.400 -0.009 0.000 0.814 124 E CB -0.055 29.645 29.700 -0.000 0.000 0.752 124 E HN 0.383 nan 8.360 nan 0.000 0.466 125 K N 0.484 120.873 120.400 -0.018 0.000 2.097 125 K HA -0.137 4.183 4.320 0.000 0.000 0.205 125 K C 2.174 178.760 176.600 -0.025 0.000 1.050 125 K CA 0.699 56.973 56.287 -0.021 0.000 0.938 125 K CB -0.084 32.406 32.500 -0.017 0.000 0.718 125 K HN 0.041 nan 8.250 nan 0.000 0.442 126 L N 0.687 121.895 121.223 -0.025 0.000 2.056 126 L HA -0.087 4.253 4.340 0.000 0.000 0.207 126 L C 2.225 179.073 176.870 -0.036 0.000 1.078 126 L CA 1.682 56.505 54.840 -0.027 0.000 0.749 126 L CB -0.783 41.260 42.059 -0.027 0.000 0.901 126 L HN -0.023 nan 8.230 nan 0.000 0.433 127 S N -0.516 115.156 115.700 -0.046 0.000 2.374 127 S HA -0.229 4.241 4.470 0.000 0.000 0.227 127 S C 2.129 176.691 174.600 -0.064 0.000 1.037 127 S CA 1.320 59.481 58.200 -0.064 0.000 1.024 127 S CB -0.546 62.611 63.200 -0.072 0.000 0.861 127 S HN 0.714 nan 8.310 nan 0.000 0.456 128 A N 0.399 123.186 122.820 -0.054 0.000 2.019 128 A HA -0.095 4.225 4.320 0.000 0.000 0.219 128 A C 2.293 179.847 177.584 -0.050 0.000 1.164 128 A CA 2.191 54.195 52.037 -0.054 0.000 0.644 128 A CB -1.121 17.852 19.000 -0.045 0.000 0.805 128 A HN 0.742 nan 8.150 nan 0.000 0.449 129 T N -2.187 112.344 114.554 -0.039 0.000 3.081 129 T HA 0.327 4.677 4.350 0.000 0.000 0.255 129 T C 0.653 175.340 174.700 -0.022 0.000 1.113 129 T CA -0.188 61.894 62.100 -0.029 0.000 1.082 129 T CB -0.584 68.273 68.868 -0.018 0.000 0.939 129 T HN 0.250 nan 8.240 nan 0.000 0.506 130 L N 1.961 123.168 121.223 -0.026 0.000 2.483 130 L HA 0.264 4.604 4.340 0.000 0.000 0.276 130 L C 0.849 177.725 176.870 0.011 0.000 1.213 130 L CA -0.674 54.164 54.840 -0.002 0.000 0.843 130 L CB -0.105 41.942 42.059 -0.020 0.000 1.107 130 L HN 0.316 nan 8.230 nan 0.000 0.487 131 H N 1.310 120.362 119.070 -0.030 0.000 3.034 131 H HA 0.039 4.595 4.556 0.000 0.000 0.324 131 H C 0.903 176.218 175.328 -0.021 0.000 1.015 131 H CA 0.571 56.606 56.048 -0.022 0.000 1.429 131 H CB 1.232 30.986 29.762 -0.013 0.000 1.429 131 H HN 0.718 nan 8.280 nan 0.000 0.585 132 A N 3.278 125.870 122.820 -0.379 0.000 2.070 132 A HA -0.188 4.132 4.320 0.000 0.000 0.220 132 A C 2.358 179.949 177.584 0.012 0.000 1.159 132 A CA 1.519 53.450 52.037 -0.176 0.000 0.656 132 A CB -0.849 18.022 19.000 -0.215 0.000 0.800 132 A HN 0.814 nan 8.150 nan 0.000 0.453 133 S N -1.817 114.036 115.700 0.254 0.000 2.474 133 S HA 0.257 4.727 4.470 0.000 0.000 0.235 133 S C 1.648 176.371 174.600 0.206 0.000 0.997 133 S CA 1.274 59.646 58.200 0.287 0.000 0.949 133 S CB -0.533 62.882 63.200 0.358 0.000 0.766 133 S HN 1.910 nan 8.310 nan 0.000 0.517 134 G N 1.629 110.525 108.800 0.160 0.000 2.199 134 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 134 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 134 G C 0.936 175.892 174.900 0.092 0.000 0.982 134 G CA 0.286 45.443 45.100 0.096 0.000 0.632 134 G HN 0.521 nan 8.290 nan 0.000 0.529 135 R N 0.203 120.764 120.500 0.102 0.000 2.193 135 R HA 0.005 4.345 4.340 0.000 0.000 0.229 135 R C 0.799 177.109 176.300 0.018 0.000 1.110 135 R CA 1.314 57.439 56.100 0.043 0.000 0.988 135 R CB -0.075 30.219 30.300 -0.011 0.000 0.871 135 R HN 0.322 nan 8.270 nan 0.000 0.458 136 D N 0.281 120.698 120.400 0.028 0.000 2.388 136 D HA 0.020 4.660 4.640 0.000 0.000 0.221 136 D C -0.132 176.166 176.300 -0.003 0.000 1.133 136 D CA 0.058 54.063 54.000 0.009 0.000 0.831 136 D CB 0.002 40.814 40.800 0.020 0.000 0.962 136 D HN 0.071 nan 8.370 nan 0.000 0.502 137 D N 1.268 121.665 120.400 -0.005 0.000 2.363 137 D HA 0.213 4.853 4.640 0.000 0.000 0.240 137 D C 0.382 176.659 176.300 -0.038 0.000 1.236 137 D CA 0.142 54.120 54.000 -0.037 0.000 0.927 137 D CB 0.690 41.464 40.800 -0.043 0.000 1.150 137 D HN 0.014 nan 8.370 nan 0.000 0.458 138 M N -1.188 118.375 119.600 -0.061 0.000 2.721 138 M HA 0.415 4.895 4.480 0.000 0.000 0.271 138 M C -0.586 175.663 176.300 -0.086 0.000 1.259 138 M CA -0.990 54.275 55.300 -0.058 0.000 0.835 138 M CB 1.622 34.191 32.600 -0.052 0.000 1.689 138 M HN 0.255 nan 8.290 nan 0.000 0.470 139 S N 0.338 115.987 115.700 -0.085 0.000 2.614 139 S HA 0.412 4.882 4.470 0.000 0.000 0.265 139 S C 0.929 175.439 174.600 -0.149 0.000 1.303 139 S CA -0.767 57.363 58.200 -0.116 0.000 1.000 139 S CB 0.588 63.729 63.200 -0.099 0.000 0.935 139 S HN 0.763 nan 8.310 nan 0.000 0.551 140 I N 0.497 120.940 120.570 -0.211 0.000 2.286 140 I HA -0.139 4.031 4.170 0.000 0.000 0.248 140 I C 2.337 178.312 176.117 -0.237 0.000 1.115 140 I CA 0.978 62.109 61.300 -0.282 0.000 1.392 140 I CB -0.482 37.221 38.000 -0.496 0.000 1.065 140 I HN 0.618 nan 8.210 nan 0.000 0.418 141 L N 1.338 122.446 121.223 -0.192 0.000 2.046 141 L HA -0.153 4.187 4.340 0.000 0.000 0.208 141 L C 2.599 179.416 176.870 -0.088 0.000 1.077 141 L CA 2.092 56.853 54.840 -0.131 0.000 0.747 141 L CB -0.686 41.317 42.059 -0.092 0.000 0.896 141 L HN 0.170 nan 8.230 nan 0.000 0.432 142 A N -0.494 122.278 122.820 -0.079 0.000 1.908 142 A HA -0.260 4.060 4.320 0.000 0.000 0.218 142 A C 2.377 179.931 177.584 -0.049 0.000 1.181 142 A CA 2.143 54.150 52.037 -0.052 0.000 0.627 142 A CB -0.796 18.175 19.000 -0.048 0.000 0.818 142 A HN 0.578 nan 8.150 nan 0.000 0.445 143 M N -0.202 119.356 119.600 -0.070 0.000 2.108 143 M HA -0.225 4.255 4.480 0.000 0.000 0.261 143 M C 2.080 178.348 176.300 -0.052 0.000 1.066 143 M CA 2.112 57.376 55.300 -0.060 0.000 1.107 143 M CB -0.924 31.629 32.600 -0.080 0.000 1.356 143 M HN 0.599 nan 8.290 nan 0.000 0.406 144 Q N -0.339 119.420 119.800 -0.069 0.000 2.050 144 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 144 Q C 2.129 178.113 176.000 -0.028 0.000 0.980 144 Q CA 1.775 57.550 55.803 -0.047 0.000 0.840 144 Q CB -0.249 28.458 28.738 -0.051 0.000 0.898 144 Q HN 0.565 nan 8.270 nan 0.000 0.424 145 R N 0.238 120.727 120.500 -0.018 0.000 2.091 145 R HA -0.178 4.162 4.340 0.000 0.000 0.238 145 R C 2.361 178.685 176.300 0.039 0.000 1.136 145 R CA 1.225 57.331 56.100 0.010 0.000 0.959 145 R CB -0.546 29.760 30.300 0.010 0.000 0.856 145 R HN 0.197 nan 8.270 nan 0.000 0.437 146 L N 1.631 122.871 121.223 0.028 0.000 2.012 146 L HA -0.169 4.171 4.340 0.000 0.000 0.210 146 L C 1.414 178.304 176.870 0.034 0.000 1.073 146 L CA 1.879 56.758 54.840 0.064 0.000 0.748 146 L CB -0.476 41.598 42.059 0.025 0.000 0.891 146 L HN 0.128 nan 8.230 nan 0.000 0.431 147 N N -0.510 118.159 118.700 -0.052 0.000 2.446 147 N HA -0.072 4.668 4.740 0.000 0.000 0.179 147 N C 1.381 176.738 175.510 -0.255 0.000 1.054 147 N CA 0.873 53.832 53.050 -0.151 0.000 0.905 147 N CB 0.090 38.524 38.487 -0.089 0.000 0.973 147 N HN 0.578 nan 8.380 nan 0.000 0.448 148 E N -0.411 119.699 120.200 -0.150 0.000 2.472 148 E HA 0.084 4.434 4.350 0.000 0.000 0.196 148 E C -0.724 175.818 176.600 -0.097 0.000 1.033 148 E CA -0.095 56.220 56.400 -0.141 0.000 0.886 148 E CB 0.072 29.747 29.700 -0.043 0.000 0.944 148 E HN 0.404 nan 8.360 nan 0.000 0.492 149 H N 0.565 119.634 119.070 -0.002 0.000 2.765 149 H HA -0.145 4.411 4.556 0.000 0.000 0.332 149 H C -0.492 174.836 175.328 -0.000 0.000 1.180 149 H CA -0.131 55.916 56.048 -0.002 0.000 1.142 149 H CB -0.796 28.966 29.762 -0.001 0.000 1.576 149 H HN 0.076 nan 8.280 nan 0.000 0.420 150 Q N 0.347 120.214 119.800 0.113 0.000 2.456 150 Q HA 0.234 4.574 4.340 0.000 0.000 0.284 150 Q C -2.171 173.855 176.000 0.044 0.000 1.061 150 Q CA -1.773 54.069 55.803 0.065 0.000 0.799 150 Q CB 2.055 30.819 28.738 0.044 0.000 1.445 150 Q HN 0.135 nan 8.270 nan 0.000 0.411 151 P HA 0.079 nan 4.420 nan 0.000 0.256 151 P C -0.881 176.427 177.300 0.014 0.000 1.384 151 P CA 0.358 63.469 63.100 0.019 0.000 0.879 151 P CB 0.124 31.832 31.700 0.014 0.000 1.403 152 N N -2.616 116.093 118.700 0.016 0.000 2.823 152 N HA 0.496 5.236 4.740 0.000 0.000 0.251 152 N C -0.149 175.368 175.510 0.011 0.000 1.392 152 N CA -0.946 52.111 53.050 0.012 0.000 0.864 152 N CB 0.287 38.783 38.487 0.015 0.000 1.481 152 N HN -0.175 nan 8.380 nan 0.000 0.508 153 G N -0.956 107.849 108.800 0.008 0.000 2.509 153 G HA2 0.511 4.471 3.960 0.000 0.000 0.269 153 G HA3 0.511 4.471 3.960 0.000 0.000 0.269 153 G C -2.439 172.475 174.900 0.024 0.000 1.416 153 G CA -1.687 43.419 45.100 0.009 0.000 1.052 153 G HN 0.503 nan 8.290 nan 0.000 0.542 154 P HA 0.183 nan 4.420 nan 0.000 0.261 154 P C -0.007 177.318 177.300 0.042 0.000 1.165 154 P CA 1.052 64.178 63.100 0.044 0.000 0.759 154 P CB 1.105 32.847 31.700 0.069 0.000 0.772 155 A N 1.989 124.830 122.820 0.035 0.000 2.653 155 A HA 0.226 4.546 4.320 0.000 0.000 0.248 155 A C 0.649 178.252 177.584 0.032 0.000 1.211 155 A CA 0.186 52.243 52.037 0.034 0.000 0.991 155 A CB -0.148 18.869 19.000 0.028 0.000 1.252 155 A HN 0.488 nan 8.150 nan 0.000 0.593 156 T N -3.373 111.200 114.554 0.033 0.000 2.934 156 T HA 0.509 4.859 4.350 0.000 0.000 0.283 156 T C -1.904 172.811 174.700 0.026 0.000 1.005 156 T CA -1.612 60.510 62.100 0.036 0.000 1.041 156 T CB 1.553 70.450 68.868 0.048 0.000 1.042 156 T HN -0.143 nan 8.240 nan 0.000 0.505 157 P HA -0.133 nan 4.420 nan 0.000 0.216 157 P C 1.735 179.022 177.300 -0.022 0.000 1.157 157 P CA 0.705 63.813 63.100 0.014 0.000 0.880 157 P CB -0.127 31.602 31.700 0.048 0.000 0.791 158 V N 0.088 119.956 119.914 -0.076 0.000 2.307 158 V HA -0.216 3.904 4.120 0.000 0.000 0.245 158 V C 1.926 177.956 176.094 -0.108 0.000 1.045 158 V CA 2.136 64.320 62.300 -0.194 0.000 1.024 158 V CB -1.186 30.380 31.823 -0.428 0.000 0.651 158 V HN 0.093 nan 8.190 nan 0.000 0.449 159 D N -0.488 119.875 120.400 -0.062 0.000 2.178 159 D HA -0.121 4.519 4.640 0.000 0.000 0.202 159 D C 2.185 178.505 176.300 0.034 0.000 0.974 159 D CA 1.226 55.212 54.000 -0.023 0.000 0.841 159 D CB -0.161 40.637 40.800 -0.003 0.000 0.953 159 D HN 0.363 nan 8.370 nan 0.000 0.478 160 M N -0.059 119.566 119.600 0.041 0.000 2.132 160 M HA -0.101 4.380 4.480 0.000 0.000 0.263 160 M C 2.354 178.727 176.300 0.120 0.000 1.065 160 M CA 0.777 56.129 55.300 0.085 0.000 1.122 160 M CB -0.113 32.527 32.600 0.067 0.000 1.365 160 M HN -0.111 nan 8.290 nan 0.000 0.411 161 V N -0.048 119.909 119.914 0.072 0.000 2.667 161 V HA -0.135 3.985 4.120 0.000 0.000 0.252 161 V C 2.094 178.288 176.094 0.167 0.000 1.065 161 V CA 1.138 63.502 62.300 0.107 0.000 1.083 161 V CB 0.046 31.901 31.823 0.052 0.000 0.692 161 V HN 0.242 nan 8.190 nan 0.000 0.468 162 V N 0.406 120.380 119.914 0.100 0.000 2.407 162 V HA -0.224 3.897 4.120 0.000 0.000 0.248 162 V C 2.308 178.516 176.094 0.191 0.000 1.055 162 V CA 2.445 64.816 62.300 0.118 0.000 1.049 162 V CB -0.620 31.215 31.823 0.020 0.000 0.662 162 V HN 0.688 nan 8.190 nan 0.000 0.455 163 D N -1.041 119.476 120.400 0.194 0.000 2.097 163 D HA -0.233 4.407 4.640 0.000 0.000 0.197 163 D C 2.010 178.489 176.300 0.299 0.000 0.984 163 D CA 1.418 55.582 54.000 0.273 0.000 0.826 163 D CB -0.223 40.729 40.800 0.254 0.000 0.973 163 D HN 0.518 nan 8.370 nan 0.000 0.460 164 Y N -0.540 119.854 120.300 0.157 0.000 2.224 164 Y HA -0.266 4.284 4.550 0.000 0.000 0.289 164 Y C 2.095 178.052 175.900 0.096 0.000 1.146 164 Y CA 1.871 60.054 58.100 0.138 0.000 1.182 164 Y CB -0.498 38.022 38.460 0.100 0.000 0.983 164 Y HN 0.125 nan 8.280 nan 0.000 0.524 165 Y N 0.892 121.296 120.300 0.174 0.000 2.181 165 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 165 Y C 2.076 177.911 175.900 -0.108 0.000 1.146 165 Y CA 1.964 60.068 58.100 0.006 0.000 1.164 165 Y CB -0.415 38.008 38.460 -0.061 0.000 0.982 165 Y HN -0.007 nan 8.280 nan 0.000 0.515 166 K N -1.116 119.021 120.400 -0.439 0.000 2.103 166 K HA -0.056 4.264 4.320 0.000 0.000 0.204 166 K C 1.438 177.488 176.600 -0.916 0.000 1.052 166 K CA 1.718 57.485 56.287 -0.866 0.000 0.945 166 K CB -0.149 31.785 32.500 -0.942 0.000 0.722 166 K HN 0.339 nan 8.250 nan 0.000 0.443 167 F N 0.126 119.980 119.950 -0.160 0.000 2.539 167 F HA 0.059 4.586 4.527 0.000 0.000 0.277 167 F C 1.654 177.390 175.800 -0.106 0.000 0.925 167 F CA -0.139 57.832 58.000 -0.048 0.000 1.193 167 F CB -0.135 38.907 39.000 0.070 0.000 1.128 167 F HN -0.161 nan 8.300 nan 0.000 0.740 168 D N -0.221 120.147 120.400 -0.053 0.000 2.149 168 D HA -0.242 4.398 4.640 0.000 0.000 0.198 168 D C 1.657 177.819 176.300 -0.230 0.000 0.990 168 D CA 1.265 55.079 54.000 -0.310 0.000 0.839 168 D CB -0.489 39.654 40.800 -1.095 0.000 0.948 168 D HN 0.241 nan 8.370 nan 0.000 0.460 169 Y N 0.784 120.848 120.300 -0.394 0.000 2.497 169 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 169 Y C 1.914 177.743 175.900 -0.118 0.000 1.137 169 Y CA 0.912 58.919 58.100 -0.154 0.000 1.285 169 Y CB 0.141 38.490 38.460 -0.185 0.000 0.991 169 Y HN -0.126 nan 8.280 nan 0.000 0.556 170 E N -1.037 118.961 120.200 -0.337 0.000 2.132 170 E HA 0.043 4.393 4.350 0.000 0.000 0.193 170 E C 1.316 177.584 176.600 -0.552 0.000 0.951 170 E CA 1.146 57.155 56.400 -0.652 0.000 0.843 170 E CB -0.534 28.513 29.700 -1.089 0.000 0.807 170 E HN 0.347 nan 8.360 nan 0.000 0.467 171 F N -0.231 119.783 119.950 0.108 0.000 2.714 171 F HA 0.430 4.957 4.527 0.000 0.000 0.294 171 F C 1.372 177.335 175.800 0.272 0.000 1.120 171 F CA 0.305 58.421 58.000 0.194 0.000 1.398 171 F CB 0.477 39.559 39.000 0.137 0.000 1.120 171 F HN 0.121 nan 8.300 nan 0.000 0.589 172 A N 0.110 123.117 122.820 0.312 0.000 3.021 172 A HA -0.233 4.087 4.320 0.000 0.000 0.257 172 A C 0.254 177.879 177.584 0.069 0.000 1.277 172 A CA 1.251 53.400 52.037 0.186 0.000 1.012 172 A CB -2.153 16.901 19.000 0.091 0.000 1.147 172 A HN 0.477 nan 8.150 nan 0.000 0.861 173 E N -1.427 118.826 120.200 0.089 0.000 2.433 173 E HA 0.533 4.883 4.350 0.000 0.000 0.278 173 E C -3.106 173.517 176.600 0.038 0.000 0.976 173 E CA -2.355 54.064 56.400 0.033 0.000 0.793 173 E CB 1.882 31.590 29.700 0.013 0.000 1.311 173 E HN 0.151 nan 8.360 nan 0.000 0.460 174 P HA 0.114 nan 4.420 nan 0.000 0.274 174 P C -2.172 175.113 177.300 -0.025 0.000 1.237 174 P CA -1.221 61.889 63.100 0.016 0.000 0.793 174 P CB 0.233 31.948 31.700 0.024 0.000 0.977 175 P HA -0.179 nan 4.420 nan 0.000 0.216 175 P C 1.263 178.466 177.300 -0.161 0.000 1.150 175 P CA 1.717 64.687 63.100 -0.218 0.000 0.843 175 P CB -0.178 31.322 31.700 -0.333 0.000 0.787 176 R N -1.070 119.372 120.500 -0.097 0.000 2.285 176 R HA 0.004 4.344 4.340 0.000 0.000 0.213 176 R C 1.171 177.428 176.300 -0.072 0.000 1.068 176 R CA 1.077 57.129 56.100 -0.080 0.000 1.004 176 R CB -1.001 29.269 30.300 -0.049 0.000 0.873 176 R HN 0.092 nan 8.270 nan 0.000 0.467 177 V N 0.577 120.449 119.914 -0.070 0.000 3.644 177 V HA 0.053 4.173 4.120 0.000 0.000 0.267 177 V C 0.407 176.448 176.094 -0.088 0.000 1.277 177 V CA 0.610 62.871 62.300 -0.065 0.000 1.096 177 V CB 0.775 32.566 31.823 -0.053 0.000 0.828 177 V HN 0.274 nan 8.190 nan 0.000 0.446 178 T N 0.872 115.355 114.554 -0.118 0.000 2.889 178 T HA 0.217 4.567 4.350 0.000 0.000 0.291 178 T C 0.299 174.888 174.700 -0.185 0.000 0.995 178 T CA 0.182 62.184 62.100 -0.164 0.000 1.092 178 T CB 1.426 70.163 68.868 -0.218 0.000 0.954 178 T HN 0.264 nan 8.240 nan 0.000 0.506 179 S N 2.310 117.903 115.700 -0.177 0.000 2.498 179 S HA 0.053 4.523 4.470 0.000 0.000 0.281 179 S C 1.284 175.711 174.600 -0.287 0.000 1.265 179 S CA -0.768 57.304 58.200 -0.213 0.000 1.071 179 S CB -0.130 62.889 63.200 -0.302 0.000 0.894 179 S HN 0.625 nan 8.310 nan 0.000 0.491 180 L N 5.748 126.832 121.223 -0.231 0.000 1.994 180 L HA -0.066 4.275 4.340 0.000 0.000 0.208 180 L C 2.571 179.302 176.870 -0.231 0.000 1.071 180 L CA 2.182 56.895 54.840 -0.211 0.000 0.745 180 L CB -0.904 41.062 42.059 -0.155 0.000 0.892 180 L HN 0.928 nan 8.230 nan 0.000 0.431 181 Q N -0.652 118.998 119.800 -0.249 0.000 2.135 181 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 181 Q C 1.269 177.041 176.000 -0.380 0.000 0.981 181 Q CA 1.851 57.494 55.803 -0.267 0.000 0.856 181 Q CB -0.054 28.535 28.738 -0.249 0.000 0.902 181 Q HN 0.637 nan 8.270 nan 0.000 0.425 182 N N -0.847 117.512 118.700 -0.568 0.000 2.322 182 N HA -0.006 4.734 4.740 0.000 0.000 0.194 182 N C 0.542 175.807 175.510 -0.409 0.000 1.126 182 N CA 1.126 53.754 53.050 -0.703 0.000 0.845 182 N CB 1.014 38.597 38.487 -1.506 0.000 0.976 182 N HN 0.371 nan 8.380 nan 0.000 0.475 183 T N -4.268 110.095 114.554 -0.319 0.000 3.046 183 T HA 0.215 4.565 4.350 0.000 0.000 0.270 183 T C 0.161 174.846 174.700 -0.025 0.000 0.920 183 T CA -0.078 61.882 62.100 -0.233 0.000 0.874 183 T CB 0.411 68.892 68.868 -0.646 0.000 1.214 183 T HN -0.222 nan 8.240 nan 0.000 0.536 184 V N 4.695 124.576 119.914 -0.055 0.000 2.380 184 V HA 0.516 4.636 4.120 0.000 0.000 0.286 184 V C -2.509 173.580 176.094 -0.008 0.000 1.015 184 V CA -2.047 60.278 62.300 0.041 0.000 0.834 184 V CB 2.064 33.913 31.823 0.044 0.000 1.009 184 V HN 0.230 nan 8.190 nan 0.000 0.428 185 P HA 0.311 nan 4.420 nan 0.000 0.277 185 P C -0.903 176.437 177.300 0.066 0.000 1.271 185 P CA -0.581 62.554 63.100 0.059 0.000 0.795 185 P CB 1.604 33.323 31.700 0.031 0.000 1.101 186 L N 0.648 121.961 121.223 0.151 0.000 2.282 186 L HA 0.468 4.808 4.340 0.000 0.000 0.288 186 L C 1.487 178.380 176.870 0.039 0.000 1.033 186 L CA -0.401 54.524 54.840 0.141 0.000 0.807 186 L CB 0.668 42.909 42.059 0.303 0.000 1.209 186 L HN 0.516 nan 8.230 nan 0.000 0.423 187 A N 3.073 125.873 122.820 -0.032 0.000 1.940 187 A HA -0.165 4.156 4.320 0.000 0.000 0.219 187 A C 1.928 179.474 177.584 -0.062 0.000 1.176 187 A CA 2.359 54.338 52.037 -0.096 0.000 0.631 187 A CB -0.861 18.000 19.000 -0.231 0.000 0.814 187 A HN 0.868 nan 8.150 nan 0.000 0.446 188 T N -0.493 114.043 114.554 -0.030 0.000 2.665 188 T HA -0.185 4.165 4.350 0.000 0.000 0.268 188 T C 1.506 176.005 174.700 -0.335 0.000 1.035 188 T CA 1.984 63.980 62.100 -0.173 0.000 1.151 188 T CB -0.479 68.006 68.868 -0.638 0.000 0.862 188 T HN 0.544 nan 8.240 nan 0.000 0.438 189 F N 0.962 120.883 119.950 -0.048 0.000 2.187 189 F HA -0.004 4.523 4.527 0.000 0.000 0.295 189 F C 2.953 178.712 175.800 -0.068 0.000 1.091 189 F CA 0.443 58.408 58.000 -0.058 0.000 1.308 189 F CB -0.441 38.523 39.000 -0.061 0.000 1.030 189 F HN 0.033 nan 8.300 nan 0.000 0.487 190 S N 0.134 115.876 115.700 0.071 0.000 2.359 190 S HA -0.193 4.277 4.470 0.000 0.000 0.224 190 S C 1.498 176.051 174.600 -0.079 0.000 1.035 190 S CA 1.746 59.942 58.200 -0.006 0.000 1.018 190 S CB -0.357 62.814 63.200 -0.048 0.000 0.876 190 S HN 0.334 nan 8.310 nan 0.000 0.448 191 D N 0.319 120.592 120.400 -0.212 0.000 2.137 191 D HA 0.062 4.702 4.640 0.000 0.000 0.202 191 D C 1.436 177.587 176.300 -0.249 0.000 0.970 191 D CA 0.929 54.719 54.000 -0.349 0.000 0.837 191 D CB -0.280 40.080 40.800 -0.734 0.000 0.981 191 D HN 0.466 nan 8.370 nan 0.000 0.475 192 F N 0.143 120.064 119.950 -0.048 0.000 2.746 192 F HA 0.353 4.880 4.527 0.000 0.000 0.297 192 F C 1.300 177.064 175.800 -0.059 0.000 1.113 192 F CA 0.118 58.056 58.000 -0.103 0.000 1.367 192 F CB 0.904 39.752 39.000 -0.253 0.000 1.111 192 F HN -0.041 nan 8.300 nan 0.000 0.590 193 G N 0.561 109.457 108.800 0.160 0.000 2.428 193 G HA2 -0.146 3.814 3.960 0.000 0.000 0.681 193 G HA3 -0.146 3.814 3.960 0.000 0.000 0.681 193 G C -0.775 174.244 174.900 0.199 0.000 1.340 193 G CA -0.796 44.380 45.100 0.128 0.000 0.915 193 G HN -0.043 nan 8.290 nan 0.000 0.645 194 D N 0.008 120.464 120.400 0.094 0.000 2.347 194 D HA 0.090 4.730 4.640 0.000 0.000 0.215 194 D C 0.735 177.019 176.300 -0.027 0.000 0.976 194 D CA 0.753 54.740 54.000 -0.021 0.000 0.884 194 D CB 0.195 40.939 40.800 -0.094 0.000 0.915 194 D HN 0.431 nan 8.370 nan 0.000 0.526 195 D N -0.012 120.423 120.400 0.058 0.000 2.354 195 D HA 0.241 4.881 4.640 0.000 0.000 0.247 195 D C 0.345 176.727 176.300 0.137 0.000 1.138 195 D CA -0.326 53.706 54.000 0.053 0.000 0.958 195 D CB 2.122 42.966 40.800 0.073 0.000 1.144 195 D HN -0.126 nan 8.370 nan 0.000 0.458 196 V N -0.968 119.009 119.914 0.105 0.000 2.709 196 V HA 0.586 4.706 4.120 0.000 0.000 0.308 196 V C -1.647 174.584 176.094 0.227 0.000 1.062 196 V CA -0.787 61.672 62.300 0.266 0.000 0.901 196 V CB 1.456 33.414 31.823 0.226 0.000 1.003 196 V HN 0.353 nan 8.190 nan 0.000 0.425 197 Y N 3.886 124.411 120.300 0.375 0.000 2.350 197 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 197 Y C -0.443 175.698 175.900 0.402 0.000 0.961 197 Y CA -0.983 57.332 58.100 0.358 0.000 1.100 197 Y CB 2.096 40.668 38.460 0.186 0.000 1.179 197 Y HN 0.837 nan 8.280 nan 0.000 0.454 198 F N 4.256 124.331 119.950 0.207 0.000 2.421 198 F HA 0.517 5.044 4.527 0.000 0.000 0.358 198 F C -0.422 175.350 175.800 -0.047 0.000 1.115 198 F CA -0.719 57.145 58.000 -0.226 0.000 1.160 198 F CB 0.434 39.271 39.000 -0.271 0.000 1.123 198 F HN 0.179 nan 8.300 nan 0.000 0.508 199 V N 6.384 126.116 119.914 -0.302 0.000 2.455 199 V HA 0.457 4.577 4.120 0.000 0.000 0.273 199 V C 0.271 176.342 176.094 -0.038 0.000 1.045 199 V CA -0.158 62.036 62.300 -0.176 0.000 0.976 199 V CB 0.710 32.266 31.823 -0.446 0.000 0.993 199 V HN 0.884 nan 8.190 nan 0.000 0.475 200 A N 4.340 127.268 122.820 0.180 0.000 3.082 200 A HA 0.545 4.865 4.320 0.000 0.000 0.328 200 A C -0.575 177.127 177.584 0.197 0.000 1.089 200 A CA -0.448 51.752 52.037 0.272 0.000 0.802 200 A CB 0.218 19.408 19.000 0.317 0.000 1.138 200 A HN 0.733 nan 8.150 nan 0.000 0.474 201 D N 0.944 121.421 120.400 0.129 0.000 2.787 201 D HA 0.195 4.836 4.640 0.000 0.000 0.246 201 D C 0.342 176.684 176.300 0.071 0.000 1.150 201 D CA -0.368 53.681 54.000 0.083 0.000 0.864 201 D CB 1.615 42.431 40.800 0.027 0.000 1.481 201 D HN 0.209 nan 8.370 nan 0.000 0.509 202 Q N 2.133 121.968 119.800 0.058 0.000 2.248 202 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 202 Q C 1.499 177.499 176.000 -0.001 0.000 0.984 202 Q CA 1.238 57.056 55.803 0.025 0.000 0.875 202 Q CB -0.015 28.730 28.738 0.012 0.000 0.910 202 Q HN 0.512 nan 8.270 nan 0.000 0.433 203 R N -0.447 120.055 120.500 0.004 0.000 2.276 203 R HA 0.144 4.484 4.340 0.000 0.000 0.203 203 R C 0.701 177.009 176.300 0.013 0.000 1.017 203 R CA 0.574 56.667 56.100 -0.012 0.000 1.010 203 R CB 0.049 30.343 30.300 -0.010 0.000 0.900 203 R HN 0.262 nan 8.270 nan 0.000 0.469 204 G N -0.002 108.824 108.800 0.043 0.000 2.722 204 G HA2 -0.324 3.636 3.960 0.000 0.000 0.686 204 G HA3 -0.324 3.636 3.960 0.000 0.000 0.686 204 G C -0.034 174.975 174.900 0.182 0.000 1.282 204 G CA -0.281 44.874 45.100 0.092 0.000 0.817 204 G HN 0.368 nan 8.290 nan 0.000 0.605 205 Y N 0.640 120.971 120.300 0.053 0.000 2.315 205 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 205 Y C 2.818 178.789 175.900 0.118 0.000 1.154 205 Y CA 1.902 60.044 58.100 0.069 0.000 1.229 205 Y CB 0.189 38.688 38.460 0.064 0.000 0.980 205 Y HN 0.832 nan 8.280 nan 0.000 0.540 206 E N 0.078 120.449 120.200 0.286 0.000 2.333 206 E HA -0.209 4.141 4.350 0.000 0.000 0.198 206 E C 2.007 178.830 176.600 0.372 0.000 1.007 206 E CA 0.782 57.350 56.400 0.279 0.000 0.845 206 E CB -0.338 29.580 29.700 0.364 0.000 0.766 206 E HN 0.470 nan 8.360 nan 0.000 0.507 207 A N 1.590 124.590 122.820 0.301 0.000 2.024 207 A HA -0.114 4.206 4.320 0.000 0.000 0.220 207 A C 2.434 180.194 177.584 0.294 0.000 1.164 207 A CA 1.343 53.547 52.037 0.279 0.000 0.643 207 A CB -0.641 18.444 19.000 0.142 0.000 0.806 207 A HN 0.214 nan 8.150 nan 0.000 0.451 208 V N -0.526 119.538 119.914 0.250 0.000 2.407 208 V HA -0.220 3.900 4.120 0.000 0.000 0.248 208 V C 2.524 178.765 176.094 0.246 0.000 1.055 208 V CA 1.963 64.393 62.300 0.218 0.000 1.049 208 V CB -0.651 31.278 31.823 0.176 0.000 0.662 208 V HN 0.409 nan 8.190 nan 0.000 0.455 209 V N -1.357 118.675 119.914 0.197 0.000 2.379 209 V HA -0.231 3.889 4.120 0.000 0.000 0.245 209 V C 2.174 178.309 176.094 0.068 0.000 1.044 209 V CA 1.820 64.185 62.300 0.108 0.000 1.036 209 V CB -0.812 31.020 31.823 0.014 0.000 0.664 209 V HN 0.490 nan 8.190 nan 0.000 0.453 210 Y N -0.872 119.504 120.300 0.127 0.000 2.207 210 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 210 Y C 2.446 178.404 175.900 0.096 0.000 1.156 210 Y CA 2.273 60.427 58.100 0.090 0.000 1.182 210 Y CB -0.635 37.880 38.460 0.091 0.000 0.979 210 Y HN 0.342 nan 8.280 nan 0.000 0.521 211 Y N 0.276 120.688 120.300 0.186 0.000 2.114 211 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 211 Y C 2.002 177.961 175.900 0.099 0.000 1.143 211 Y CA 1.584 59.752 58.100 0.114 0.000 1.135 211 Y CB -0.718 37.793 38.460 0.085 0.000 0.980 211 Y HN 0.021 nan 8.280 nan 0.000 0.499 212 L N -0.000 121.262 121.223 0.065 0.000 2.079 212 L HA -0.229 4.111 4.340 0.000 0.000 0.210 212 L C 2.813 179.685 176.870 0.004 0.000 1.081 212 L CA 1.215 56.051 54.840 -0.007 0.000 0.752 212 L CB -1.092 41.096 42.059 0.215 0.000 0.896 212 L HN 0.366 nan 8.230 nan 0.000 0.433 213 A N 0.430 123.226 122.820 -0.040 0.000 1.933 213 A HA -0.130 4.190 4.320 0.000 0.000 0.218 213 A C 2.363 179.699 177.584 -0.413 0.000 1.175 213 A CA 1.685 53.572 52.037 -0.250 0.000 0.628 213 A CB -1.224 17.643 19.000 -0.222 0.000 0.814 213 A HN 0.448 nan 8.150 nan 0.000 0.444 214 G N -1.444 107.220 108.800 -0.227 0.000 2.559 214 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 214 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 214 G C 1.323 176.095 174.900 -0.214 0.000 1.126 214 G CA 0.594 45.574 45.100 -0.200 0.000 0.778 214 G HN 0.473 nan 8.290 nan 0.000 0.543 215 Q N -0.560 119.114 119.800 -0.211 0.000 2.435 215 Q HA 0.007 4.347 4.340 0.000 0.000 0.207 215 Q C 1.226 177.274 176.000 0.080 0.000 0.956 215 Q CA 0.774 56.523 55.803 -0.090 0.000 0.917 215 Q CB 0.029 28.718 28.738 -0.082 0.000 0.997 215 Q HN 0.973 nan 8.270 nan 0.000 0.497 216 Y N -4.054 116.192 120.300 -0.091 0.000 2.710 216 Y HA 0.405 4.955 4.550 0.000 0.000 0.278 216 Y C 0.060 175.930 175.900 -0.050 0.000 1.014 216 Y CA -0.512 57.550 58.100 -0.063 0.000 1.227 216 Y CB 0.260 38.684 38.460 -0.059 0.000 1.408 216 Y HN -0.220 nan 8.280 nan 0.000 0.580 217 L N 2.857 123.754 121.223 -0.544 0.000 2.325 217 L HA 0.482 4.822 4.340 0.000 0.000 0.278 217 L C -0.217 176.538 176.870 -0.193 0.000 1.023 217 L CA -1.145 53.472 54.840 -0.371 0.000 0.811 217 L CB 1.932 43.701 42.059 -0.484 0.000 1.249 217 L HN 0.009 nan 8.230 nan 0.000 0.431 218 K N 1.610 121.943 120.400 -0.112 0.000 2.401 218 K HA 0.240 4.560 4.320 0.000 0.000 0.278 218 K C -0.075 176.490 176.600 -0.058 0.000 1.018 218 K CA -0.020 56.227 56.287 -0.067 0.000 0.981 218 K CB 0.638 33.112 32.500 -0.042 0.000 0.933 218 K HN 0.671 nan 8.250 nan 0.000 0.477 219 T N -1.212 113.319 114.554 -0.039 0.000 2.916 219 T HA 0.151 4.501 4.350 0.000 0.000 0.292 219 T C -0.639 174.055 174.700 -0.010 0.000 1.055 219 T CA -1.145 60.942 62.100 -0.021 0.000 1.009 219 T CB 1.643 70.502 68.868 -0.015 0.000 1.118 219 T HN 0.477 nan 8.240 nan 0.000 0.497 220 D N 0.670 121.068 120.400 -0.003 0.000 2.417 220 D HA 0.156 4.796 4.640 0.000 0.000 0.250 220 D C 0.611 176.911 176.300 -0.001 0.000 1.166 220 D CA -0.078 53.921 54.000 -0.001 0.000 0.881 220 D CB 0.617 41.418 40.800 0.002 0.000 1.164 220 D HN 0.437 nan 8.370 nan 0.000 0.467 221 D N 3.136 123.535 120.400 -0.001 0.000 2.123 221 D HA -0.182 4.458 4.640 0.000 0.000 0.196 221 D C 1.508 177.808 176.300 -0.000 0.000 0.992 221 D CA 1.111 55.111 54.000 -0.000 0.000 0.833 221 D CB 0.055 40.855 40.800 -0.000 0.000 0.954 221 D HN 0.513 nan 8.370 nan 0.000 0.455 222 K N 0.289 120.689 120.400 -0.001 0.000 2.128 222 K HA -0.027 4.293 4.320 0.000 0.000 0.202 222 K C 2.024 178.622 176.600 -0.003 0.000 1.050 222 K CA 1.083 57.369 56.287 -0.002 0.000 0.966 222 K CB 0.220 32.719 32.500 -0.002 0.000 0.759 222 K HN 0.138 nan 8.250 nan 0.000 0.454 223 S N -1.139 114.560 115.700 -0.003 0.000 2.458 223 S HA 0.146 4.616 4.470 0.000 0.000 0.223 223 S C 1.483 176.080 174.600 -0.005 0.000 1.019 223 S CA 0.465 58.661 58.200 -0.006 0.000 0.937 223 S CB 0.295 63.493 63.200 -0.003 0.000 0.788 223 S HN 0.519 nan 8.310 nan 0.000 0.511 224 G N 1.392 110.192 108.800 0.000 0.000 2.162 224 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 224 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 224 G C -0.008 174.901 174.900 0.014 0.000 0.976 224 G CA 0.432 45.536 45.100 0.006 0.000 0.655 224 G HN 0.596 nan 8.290 nan 0.000 0.533 225 K N -0.172 120.236 120.400 0.013 0.000 2.355 225 K HA 0.471 4.791 4.320 0.000 0.000 0.270 225 K C 0.941 177.560 176.600 0.032 0.000 1.003 225 K CA -0.394 55.911 56.287 0.032 0.000 0.957 225 K CB 0.782 33.297 32.500 0.026 0.000 0.939 225 K HN 0.286 nan 8.250 nan 0.000 0.482 226 I N 2.648 123.249 120.570 0.052 0.000 2.529 226 I HA -0.077 4.093 4.170 0.000 0.000 0.284 226 I C 1.022 177.139 176.117 -0.001 0.000 1.082 226 I CA 0.066 61.371 61.300 0.009 0.000 1.406 226 I CB 0.832 38.831 38.000 -0.002 0.000 1.405 226 I HN 0.458 nan 8.210 nan 0.000 0.548 227 V N 0.461 120.364 119.914 -0.019 0.000 3.398 227 V HA 0.221 4.341 4.120 0.000 0.000 0.298 227 V C 0.427 176.506 176.094 -0.025 0.000 1.496 227 V CA -0.423 61.868 62.300 -0.015 0.000 1.044 227 V CB 0.103 31.921 31.823 -0.009 0.000 0.880 227 V HN 0.690 nan 8.190 nan 0.000 0.443 228 D N 4.072 124.446 120.400 -0.043 0.000 2.487 228 D HA 0.119 4.759 4.640 0.000 0.000 0.243 228 D C -1.040 175.235 176.300 -0.041 0.000 1.154 228 D CA -1.122 52.850 54.000 -0.047 0.000 0.876 228 D CB 2.071 42.825 40.800 -0.077 0.000 1.161 228 D HN 0.255 nan 8.370 nan 0.000 0.478 229 P HA -0.061 nan 4.420 nan 0.000 0.234 229 P C 0.859 178.135 177.300 -0.040 0.000 1.167 229 P CA 0.470 63.554 63.100 -0.026 0.000 0.763 229 P CB 0.288 31.980 31.700 -0.013 0.000 0.835 230 R N -0.886 119.588 120.500 -0.043 0.000 2.280 230 R HA 0.059 4.399 4.340 0.000 0.000 0.207 230 R C 0.731 176.987 176.300 -0.073 0.000 1.043 230 R CA 0.089 56.158 56.100 -0.051 0.000 1.006 230 R CB -0.323 29.962 30.300 -0.026 0.000 0.885 230 R HN 0.185 nan 8.270 nan 0.000 0.467 231 L N 1.291 122.469 121.223 -0.075 0.000 2.282 231 L HA 0.235 4.575 4.340 0.000 0.000 0.288 231 L C -1.092 175.728 176.870 -0.082 0.000 1.033 231 L CA -0.162 54.627 54.840 -0.086 0.000 0.807 231 L CB 1.601 43.606 42.059 -0.089 0.000 1.209 231 L HN -0.119 nan 8.230 nan 0.000 0.423 232 Q N 6.118 125.857 119.800 -0.102 0.000 2.347 232 Q HA 0.448 4.788 4.340 0.000 0.000 0.265 232 Q C -0.909 175.038 176.000 -0.088 0.000 1.024 232 Q CA -0.337 55.414 55.803 -0.086 0.000 0.731 232 Q CB 2.091 30.764 28.738 -0.108 0.000 1.245 232 Q HN 0.719 nan 8.270 nan 0.000 0.472 233 L N 1.548 122.732 121.223 -0.065 0.000 2.469 233 L HA 0.337 4.677 4.340 0.000 0.000 0.253 233 L C 0.780 177.608 176.870 -0.071 0.000 1.143 233 L CA -0.645 54.148 54.840 -0.078 0.000 0.804 233 L CB 0.357 42.389 42.059 -0.045 0.000 1.214 233 L HN 0.647 nan 8.230 nan 0.000 0.476 234 N N 0.415 119.055 118.700 -0.099 0.000 2.721 234 N HA -0.158 4.582 4.740 0.000 0.000 0.249 234 N C -0.891 174.578 175.510 -0.069 0.000 1.072 234 N CA 0.886 53.888 53.050 -0.080 0.000 0.710 234 N CB -0.884 37.588 38.487 -0.025 0.000 0.993 234 N HN 0.462 nan 8.380 nan 0.000 0.547 235 K N 0.740 121.078 120.400 -0.104 0.000 2.521 235 K HA 0.372 4.692 4.320 0.000 0.000 0.248 235 K C -0.381 176.159 176.600 -0.099 0.000 0.978 235 K CA -0.487 55.765 56.287 -0.059 0.000 0.947 235 K CB 1.907 34.380 32.500 -0.044 0.000 1.165 235 K HN -0.119 nan 8.250 nan 0.000 0.445 236 V N 3.774 123.647 119.914 -0.070 0.000 2.368 236 V HA 0.122 4.242 4.120 0.000 0.000 0.266 236 V C 0.527 176.606 176.094 -0.024 0.000 1.045 236 V CA -0.851 61.407 62.300 -0.071 0.000 0.899 236 V CB 1.314 33.154 31.823 0.028 0.000 1.006 236 V HN 0.333 nan 8.190 nan 0.000 0.470 237 V N 7.606 127.493 119.914 -0.045 0.000 2.529 237 V HA 0.123 4.243 4.120 0.000 0.000 0.292 237 V C 1.352 177.419 176.094 -0.045 0.000 1.028 237 V CA 0.319 62.596 62.300 -0.038 0.000 1.074 237 V CB 0.746 32.531 31.823 -0.064 0.000 0.958 237 V HN 1.036 nan 8.190 nan 0.000 0.481 238 R N 3.286 123.758 120.500 -0.047 0.000 2.419 238 R HA 0.412 4.752 4.340 0.000 0.000 0.235 238 R C 0.431 176.669 176.300 -0.103 0.000 0.899 238 R CA -0.178 55.889 56.100 -0.056 0.000 1.048 238 R CB 0.850 31.134 30.300 -0.026 0.000 1.182 238 R HN 0.662 nan 8.270 nan 0.000 0.544 239 E N 0.874 121.002 120.200 -0.120 0.000 2.352 239 E HA 0.392 4.742 4.350 0.000 0.000 0.280 239 E C -1.590 174.910 176.600 -0.167 0.000 0.930 239 E CA -0.778 55.529 56.400 -0.155 0.000 0.765 239 E CB 2.018 31.667 29.700 -0.085 0.000 1.219 239 E HN 0.176 nan 8.360 nan 0.000 0.434 240 I N 3.825 124.258 120.570 -0.228 0.000 2.468 240 I HA 0.350 4.520 4.170 0.000 0.000 0.285 240 I C -0.722 175.438 176.117 0.072 0.000 1.039 240 I CA -0.722 60.512 61.300 -0.109 0.000 1.074 240 I CB 1.723 39.579 38.000 -0.241 0.000 1.228 240 I HN 0.309 nan 8.210 nan 0.000 0.436 241 K N 6.898 127.348 120.400 0.085 0.000 2.182 241 K HA 0.621 4.941 4.320 0.000 0.000 0.262 241 K C -1.459 175.226 176.600 0.142 0.000 0.957 241 K CA -0.740 55.584 56.287 0.061 0.000 0.842 241 K CB 2.099 34.587 32.500 -0.020 0.000 1.099 241 K HN 0.479 nan 8.250 nan 0.000 0.438 242 Y N -1.589 118.729 120.300 0.029 0.000 2.534 242 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 242 Y C -0.517 175.391 175.900 0.014 0.000 1.031 242 Y CA -1.062 57.051 58.100 0.021 0.000 1.022 242 Y CB 1.768 40.251 38.460 0.039 0.000 1.292 242 Y HN 0.639 nan 8.280 nan 0.000 0.459 243 S N 0.312 116.059 115.700 0.078 0.000 2.705 243 S HA 0.576 5.046 4.470 0.000 0.000 0.280 243 S C -2.752 171.887 174.600 0.064 0.000 1.174 243 S CA -1.618 56.593 58.200 0.017 0.000 0.823 243 S CB 1.812 64.997 63.200 -0.025 0.000 1.162 243 S HN 0.388 nan 8.310 nan 0.000 0.487 244 P HA 0.094 nan 4.420 nan 0.000 0.218 244 P C 1.381 178.694 177.300 0.021 0.000 1.148 244 P CA 1.667 64.794 63.100 0.044 0.000 0.822 244 P CB -0.312 31.406 31.700 0.030 0.000 0.784 245 G N -2.092 106.709 108.800 0.003 0.000 2.662 245 G HA2 0.396 4.356 3.960 0.000 0.000 0.212 245 G HA3 0.396 4.356 3.960 0.000 0.000 0.212 245 G C 0.643 175.512 174.900 -0.050 0.000 1.141 245 G CA 0.643 45.730 45.100 -0.020 0.000 0.797 245 G HN 0.536 nan 8.290 nan 0.000 0.531 246 G N -1.471 107.307 108.800 -0.036 0.000 2.335 246 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 246 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 246 G C -1.663 173.238 174.900 0.002 0.000 1.261 246 G CA 0.209 45.271 45.100 -0.064 0.000 0.871 246 G HN 1.091 nan 8.290 nan 0.000 0.491 247 V N -2.998 116.918 119.914 0.003 0.000 3.007 247 V HA 0.975 5.095 4.120 0.000 0.000 0.311 247 V C -0.627 175.490 176.094 0.038 0.000 1.120 247 V CA -0.513 61.822 62.300 0.058 0.000 0.980 247 V CB 1.638 33.512 31.823 0.085 0.000 1.033 247 V HN 1.096 nan 8.190 nan 0.000 0.429 248 T N 2.597 117.179 114.554 0.045 0.000 2.886 248 T HA 0.722 5.072 4.350 0.000 0.000 0.292 248 T C -0.905 173.816 174.700 0.036 0.000 1.012 248 T CA -0.436 61.683 62.100 0.032 0.000 0.982 248 T CB 1.684 70.555 68.868 0.005 0.000 1.018 248 T HN 0.847 nan 8.240 nan 0.000 0.451 249 V N 4.019 123.968 119.914 0.058 0.000 2.483 249 V HA 0.492 4.612 4.120 0.000 0.000 0.297 249 V C -0.378 175.762 176.094 0.077 0.000 1.027 249 V CA -0.924 61.413 62.300 0.062 0.000 0.855 249 V CB 1.770 33.646 31.823 0.089 0.000 0.995 249 V HN 0.726 nan 8.190 nan 0.000 0.424 250 K N 2.748 123.159 120.400 0.018 0.000 2.221 250 K HA 0.710 5.030 4.320 0.000 0.000 0.258 250 K C -0.069 176.538 176.600 0.012 0.000 0.944 250 K CA -0.616 55.667 56.287 -0.006 0.000 0.823 250 K CB 2.339 34.816 32.500 -0.038 0.000 1.113 250 K HN 0.819 nan 8.250 nan 0.000 0.431 251 T N -1.733 112.836 114.554 0.024 0.000 2.948 251 T HA 0.221 4.571 4.350 0.000 0.000 0.285 251 T C 1.015 175.718 174.700 0.006 0.000 1.019 251 T CA -0.842 61.278 62.100 0.032 0.000 1.013 251 T CB 1.306 70.223 68.868 0.082 0.000 1.117 251 T HN 0.535 nan 8.240 nan 0.000 0.533 252 E N 0.582 120.789 120.200 0.012 0.000 2.153 252 E HA -0.139 4.211 4.350 0.000 0.000 0.194 252 E C 0.974 177.576 176.600 0.004 0.000 0.988 252 E CA 1.331 57.737 56.400 0.010 0.000 0.811 252 E CB -0.109 29.608 29.700 0.028 0.000 0.746 252 E HN 0.800 nan 8.360 nan 0.000 0.466 253 D N -0.097 120.307 120.400 0.007 0.000 2.323 253 D HA -0.065 4.575 4.640 0.000 0.000 0.239 253 D C -0.061 176.228 176.300 -0.019 0.000 1.129 253 D CA -0.013 53.987 54.000 0.000 0.000 0.865 253 D CB -0.304 40.501 40.800 0.009 0.000 0.913 253 D HN 0.002 nan 8.370 nan 0.000 0.517 254 N N -0.887 117.796 118.700 -0.028 0.000 2.909 254 N HA -0.159 4.581 4.740 0.000 0.000 0.242 254 N C -0.691 174.759 175.510 -0.101 0.000 0.975 254 N CA 0.815 53.832 53.050 -0.054 0.000 0.921 254 N CB -1.843 36.615 38.487 -0.048 0.000 1.112 254 N HN 0.220 nan 8.380 nan 0.000 0.581 255 S N 0.428 116.060 115.700 -0.114 0.000 2.585 255 S HA 0.505 4.975 4.470 0.000 0.000 0.273 255 S C 0.609 174.968 174.600 -0.402 0.000 1.339 255 S CA -0.352 57.675 58.200 -0.288 0.000 1.028 255 S CB 2.417 65.474 63.200 -0.238 0.000 0.906 255 S HN 0.134 nan 8.310 nan 0.000 0.528 256 V N 2.439 121.967 119.914 -0.642 0.000 2.686 256 V HA 0.513 4.633 4.120 0.000 0.000 0.306 256 V C -1.484 174.220 176.094 -0.650 0.000 1.065 256 V CA -0.675 61.359 62.300 -0.443 0.000 0.894 256 V CB 1.266 32.952 31.823 -0.228 0.000 1.004 256 V HN 0.889 nan 8.190 nan 0.000 0.424 257 Y N 0.950 121.233 120.300 -0.027 0.000 2.576 257 Y HA 0.748 5.298 4.550 0.000 0.000 0.346 257 Y C 0.323 176.209 175.900 -0.023 0.000 1.018 257 Y CA -0.773 57.312 58.100 -0.024 0.000 1.050 257 Y CB 2.631 41.076 38.460 -0.025 0.000 1.280 257 Y HN 0.545 nan 8.280 nan 0.000 0.474 258 S N 0.694 116.477 115.700 0.138 0.000 2.568 258 S HA 0.957 5.428 4.470 0.000 0.000 0.293 258 S C -1.011 173.617 174.600 0.046 0.000 1.089 258 S CA -0.709 57.528 58.200 0.061 0.000 0.945 258 S CB 2.018 65.233 63.200 0.026 0.000 1.077 258 S HN 0.865 nan 8.310 nan 0.000 0.485 259 A N 0.749 123.574 122.820 0.010 0.000 2.564 259 A HA 0.638 4.958 4.320 0.000 0.000 0.291 259 A C -0.567 176.963 177.584 -0.090 0.000 1.102 259 A CA -0.589 51.438 52.037 -0.015 0.000 0.660 259 A CB 0.378 19.384 19.000 0.011 0.000 1.283 259 A HN 0.642 nan 8.150 nan 0.000 0.430 260 D N -0.998 119.306 120.400 -0.161 0.000 2.249 260 D HA 0.162 4.802 4.640 0.000 0.000 0.205 260 D C -0.510 175.325 176.300 -0.775 0.000 0.962 260 D CA 1.929 55.641 54.000 -0.480 0.000 0.860 260 D CB 0.158 40.618 40.800 -0.567 0.000 0.955 260 D HN 0.471 nan 8.370 nan 0.000 0.505 261 Y N -1.241 119.083 120.300 0.039 0.000 2.625 261 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 261 Y C -0.515 175.402 175.900 0.029 0.000 1.123 261 Y CA -1.162 56.977 58.100 0.065 0.000 1.046 261 Y CB 2.171 40.666 38.460 0.059 0.000 1.299 261 Y HN -0.379 nan 8.280 nan 0.000 0.464 262 V N 2.641 122.680 119.914 0.210 0.000 2.876 262 V HA 0.729 4.849 4.120 0.000 0.000 0.312 262 V C -1.566 174.553 176.094 0.041 0.000 1.085 262 V CA -0.800 61.544 62.300 0.073 0.000 0.945 262 V CB 1.960 33.796 31.823 0.022 0.000 1.017 262 V HN 0.762 nan 8.190 nan 0.000 0.428 263 M N 6.932 126.516 119.600 -0.027 0.000 2.085 263 M HA 0.598 5.078 4.480 0.000 0.000 0.309 263 M C -1.512 174.735 176.300 -0.089 0.000 0.947 263 M CA -0.210 55.049 55.300 -0.067 0.000 0.918 263 M CB 1.382 33.935 32.600 -0.079 0.000 1.504 263 M HN 0.377 nan 8.290 nan 0.000 0.420 264 V N 4.627 124.446 119.914 -0.158 0.000 2.385 264 V HA 0.369 4.489 4.120 0.000 0.000 0.269 264 V C 0.710 176.837 176.094 0.056 0.000 1.043 264 V CA 0.212 62.478 62.300 -0.057 0.000 0.906 264 V CB 0.678 32.462 31.823 -0.065 0.000 0.995 264 V HN 1.009 nan 8.190 nan 0.000 0.467 265 S N 3.439 119.175 115.700 0.060 0.000 2.559 265 S HA 0.362 4.832 4.470 0.000 0.000 0.226 265 S C 0.832 175.518 174.600 0.143 0.000 1.000 265 S CA 0.259 58.514 58.200 0.093 0.000 0.948 265 S CB 0.326 63.550 63.200 0.040 0.000 0.870 265 S HN 0.920 nan 8.310 nan 0.000 0.497 266 A N 2.563 125.459 122.820 0.126 0.000 2.466 266 A HA 0.548 4.868 4.320 0.000 0.000 0.238 266 A C 0.884 178.537 177.584 0.115 0.000 1.074 266 A CA 0.157 52.247 52.037 0.089 0.000 0.774 266 A CB -0.141 18.893 19.000 0.057 0.000 1.015 266 A HN 0.986 nan 8.150 nan 0.000 0.498 267 S N 1.212 116.945 115.700 0.054 0.000 2.587 267 S HA 0.106 4.576 4.470 0.000 0.000 0.260 267 S C 1.105 175.514 174.600 -0.319 0.000 1.353 267 S CA 0.255 58.432 58.200 -0.039 0.000 0.995 267 S CB 0.221 63.459 63.200 0.063 0.000 0.912 267 S HN 1.407 nan 8.310 nan 0.000 0.568 268 L N 2.211 123.055 121.223 -0.632 0.000 2.083 268 L HA 0.140 4.480 4.340 0.000 0.000 0.209 268 L C 2.348 179.066 176.870 -0.255 0.000 1.083 268 L CA 2.482 56.949 54.840 -0.623 0.000 0.752 268 L CB -1.511 40.285 42.059 -0.438 0.000 0.899 268 L HN 0.956 nan 8.230 nan 0.000 0.433 269 G N -1.176 107.559 108.800 -0.108 0.000 2.432 269 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 269 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 269 G C 1.523 176.415 174.900 -0.013 0.000 1.135 269 G CA 0.945 46.042 45.100 -0.005 0.000 0.767 269 G HN 0.339 nan 8.290 nan 0.000 0.550 270 V N 0.877 120.775 119.914 -0.027 0.000 2.358 270 V HA -0.100 4.020 4.120 0.000 0.000 0.246 270 V C 2.896 178.982 176.094 -0.013 0.000 1.047 270 V CA 1.328 63.622 62.300 -0.010 0.000 1.035 270 V CB -0.342 31.479 31.823 -0.003 0.000 0.658 270 V HN 0.352 nan 8.190 nan 0.000 0.452 271 L N -0.561 120.623 121.223 -0.065 0.000 2.131 271 L HA -0.226 4.114 4.340 0.000 0.000 0.210 271 L C 2.509 179.288 176.870 -0.152 0.000 1.092 271 L CA 1.531 56.328 54.840 -0.070 0.000 0.759 271 L CB -0.537 41.419 42.059 -0.172 0.000 0.903 271 L HN 0.398 nan 8.230 nan 0.000 0.435 272 Q N -0.700 118.975 119.800 -0.208 0.000 2.472 272 Q HA -0.086 4.254 4.340 0.000 0.000 0.208 272 Q C 2.028 178.092 176.000 0.108 0.000 0.958 272 Q CA 1.213 56.858 55.803 -0.263 0.000 0.932 272 Q CB 0.124 28.746 28.738 -0.194 0.000 1.007 272 Q HN 0.540 nan 8.270 nan 0.000 0.508 273 S N -1.046 114.697 115.700 0.071 0.000 2.535 273 S HA 0.035 4.505 4.470 0.000 0.000 0.214 273 S C 0.106 174.760 174.600 0.089 0.000 0.980 273 S CA 0.022 58.277 58.200 0.091 0.000 0.907 273 S CB 0.418 63.639 63.200 0.034 0.000 0.790 273 S HN 0.186 nan 8.310 nan 0.000 0.510 274 D N 0.023 120.487 120.400 0.106 0.000 2.981 274 D HA -0.124 4.516 4.640 0.000 0.000 0.223 274 D C 0.450 176.784 176.300 0.056 0.000 1.151 274 D CA 0.795 54.856 54.000 0.102 0.000 0.827 274 D CB -1.708 39.153 40.800 0.100 0.000 1.101 274 D HN 0.489 nan 8.370 nan 0.000 0.426 275 L N -0.221 121.025 121.223 0.038 0.000 2.093 275 L HA 0.125 4.465 4.340 0.000 0.000 0.208 275 L C 0.799 177.667 176.870 -0.003 0.000 1.085 275 L CA 1.526 56.375 54.840 0.014 0.000 0.755 275 L CB 0.085 42.154 42.059 0.018 0.000 0.904 275 L HN 0.201 nan 8.230 nan 0.000 0.435 276 I N 0.851 121.415 120.570 -0.011 0.000 2.336 276 I HA 0.202 4.372 4.170 0.000 0.000 0.292 276 I C 0.011 176.032 176.117 -0.160 0.000 0.991 276 I CA -0.263 60.958 61.300 -0.132 0.000 1.227 276 I CB 1.265 39.126 38.000 -0.232 0.000 1.366 276 I HN 0.200 nan 8.210 nan 0.000 0.466 277 Q N 6.204 125.897 119.800 -0.179 0.000 2.274 277 Q HA 0.394 4.734 4.340 0.000 0.000 0.256 277 Q C -1.598 174.276 176.000 -0.211 0.000 0.927 277 Q CA -0.447 55.302 55.803 -0.090 0.000 0.939 277 Q CB 0.966 29.678 28.738 -0.043 0.000 1.201 277 Q HN 0.451 nan 8.270 nan 0.000 0.426 278 F N 2.948 122.945 119.950 0.077 0.000 2.421 278 F HA 0.431 4.958 4.527 0.000 0.000 0.337 278 F C 0.193 176.060 175.800 0.113 0.000 1.105 278 F CA -0.491 57.597 58.000 0.147 0.000 1.049 278 F CB 1.549 40.658 39.000 0.182 0.000 1.139 278 F HN 0.390 nan 8.300 nan 0.000 0.479 279 K N 5.720 126.260 120.400 0.233 0.000 2.613 279 K HA 0.380 4.700 4.320 0.000 0.000 0.248 279 K C -2.896 173.509 176.600 -0.325 0.000 0.959 279 K CA -2.094 54.193 56.287 0.001 0.000 0.855 279 K CB 1.808 34.293 32.500 -0.025 0.000 1.143 279 K HN 0.187 nan 8.250 nan 0.000 0.437 280 P HA 0.037 nan 4.420 nan 0.000 0.272 280 P C -0.844 176.509 177.300 0.087 0.000 1.240 280 P CA -0.280 62.733 63.100 -0.146 0.000 0.791 280 P CB 0.729 32.331 31.700 -0.163 0.000 0.978 281 K N 0.592 121.043 120.400 0.086 0.000 2.518 281 K HA 0.078 4.398 4.320 0.000 0.000 0.276 281 K C 0.493 177.147 176.600 0.089 0.000 0.974 281 K CA -0.070 56.288 56.287 0.117 0.000 0.986 281 K CB -0.133 32.396 32.500 0.049 0.000 0.901 281 K HN 0.389 nan 8.250 nan 0.000 0.497 282 L N 3.801 125.020 121.223 -0.007 0.000 2.473 282 L HA 0.098 4.438 4.340 0.000 0.000 0.268 282 L C -1.802 174.913 176.870 -0.257 0.000 1.215 282 L CA -1.810 52.906 54.840 -0.206 0.000 0.823 282 L CB -0.138 41.659 42.059 -0.437 0.000 1.099 282 L HN 0.442 nan 8.230 nan 0.000 0.483 283 P HA 0.062 nan 4.420 nan 0.000 0.272 283 P C 0.543 177.527 177.300 -0.526 0.000 1.223 283 P CA -0.223 62.611 63.100 -0.443 0.000 0.784 283 P CB 0.520 31.771 31.700 -0.748 0.000 0.923 284 T N 0.580 114.980 114.554 -0.256 0.000 2.737 284 T HA -0.151 4.199 4.350 0.000 0.000 0.269 284 T C 1.483 176.098 174.700 -0.141 0.000 1.040 284 T CA 1.505 63.520 62.100 -0.141 0.000 1.142 284 T CB -0.529 68.335 68.868 -0.007 0.000 0.861 284 T HN 0.625 nan 8.240 nan 0.000 0.456 285 W N 2.259 123.539 121.300 -0.033 0.000 2.374 285 W HA -0.012 4.648 4.660 0.000 0.000 0.288 285 W C 1.928 178.380 176.519 -0.111 0.000 1.218 285 W CA 1.065 58.379 57.345 -0.052 0.000 1.245 285 W CB -0.795 28.640 29.460 -0.043 0.000 1.126 285 W HN 0.169 nan 8.180 nan 0.000 0.545 286 K N 1.847 121.663 120.400 -0.973 0.000 2.031 286 K HA -0.097 4.223 4.320 0.000 0.000 0.205 286 K C 1.952 178.267 176.600 -0.475 0.000 1.049 286 K CA 2.282 58.010 56.287 -0.932 0.000 0.939 286 K CB -0.868 30.759 32.500 -1.456 0.000 0.717 286 K HN 0.021 nan 8.250 nan 0.000 0.438 287 V N 1.562 121.245 119.914 -0.385 0.000 2.287 287 V HA -0.247 3.873 4.120 0.000 0.000 0.248 287 V C 2.449 178.539 176.094 -0.007 0.000 1.053 287 V CA 2.222 64.428 62.300 -0.155 0.000 1.027 287 V CB -0.511 31.277 31.823 -0.058 0.000 0.646 287 V HN 0.331 nan 8.190 nan 0.000 0.447 288 R N -0.076 120.421 120.500 -0.005 0.000 2.096 288 R HA -0.094 4.246 4.340 0.000 0.000 0.235 288 R C 2.423 178.745 176.300 0.036 0.000 1.127 288 R CA 1.361 57.502 56.100 0.067 0.000 0.968 288 R CB -0.545 29.797 30.300 0.071 0.000 0.861 288 R HN 0.551 nan 8.270 nan 0.000 0.440 289 A N 1.229 124.029 122.820 -0.034 0.000 1.933 289 A HA -0.132 4.188 4.320 0.000 0.000 0.218 289 A C 2.116 179.619 177.584 -0.134 0.000 1.175 289 A CA 1.100 53.095 52.037 -0.069 0.000 0.628 289 A CB -0.406 18.526 19.000 -0.113 0.000 0.814 289 A HN 0.171 nan 8.150 nan 0.000 0.444 290 I N -1.909 118.518 120.570 -0.239 0.000 2.179 290 I HA -0.291 3.879 4.170 0.000 0.000 0.242 290 I C 2.266 178.187 176.117 -0.326 0.000 1.088 290 I CA 1.541 62.622 61.300 -0.364 0.000 1.357 290 I CB -0.355 37.321 38.000 -0.539 0.000 1.051 290 I HN 0.432 nan 8.210 nan 0.000 0.409 291 Y N 0.477 120.745 120.300 -0.054 0.000 2.439 291 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 291 Y C 2.594 178.499 175.900 0.008 0.000 1.130 291 Y CA 0.795 58.885 58.100 -0.017 0.000 1.254 291 Y CB -0.262 38.186 38.460 -0.020 0.000 1.000 291 Y HN 0.204 nan 8.280 nan 0.000 0.554 292 Q N -0.907 118.965 119.800 0.120 0.000 2.245 292 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 292 Q C 0.210 176.251 176.000 0.069 0.000 0.955 292 Q CA 0.415 56.274 55.803 0.093 0.000 0.870 292 Q CB 0.001 28.792 28.738 0.087 0.000 0.945 292 Q HN 0.301 nan 8.270 nan 0.000 0.461 293 F N 1.573 121.471 119.950 -0.086 0.000 2.406 293 F HA 0.047 4.574 4.527 0.000 0.000 0.327 293 F C 0.076 175.835 175.800 -0.069 0.000 1.153 293 F CA -0.388 57.543 58.000 -0.114 0.000 1.218 293 F CB 0.794 39.701 39.000 -0.155 0.000 1.215 293 F HN -0.127 nan 8.300 nan 0.000 0.570 294 D N 3.418 123.670 120.400 -0.247 0.000 2.168 294 D HA 0.262 4.902 4.640 0.000 0.000 0.246 294 D C -0.735 175.581 176.300 0.027 0.000 1.050 294 D CA -0.213 53.731 54.000 -0.094 0.000 0.857 294 D CB 1.626 42.324 40.800 -0.169 0.000 1.169 294 D HN 0.323 nan 8.370 nan 0.000 0.453 295 M N 2.678 122.295 119.600 0.029 0.000 2.080 295 M HA 0.519 4.999 4.480 0.000 0.000 0.350 295 M C -0.724 175.553 176.300 -0.038 0.000 1.143 295 M CA -0.445 54.873 55.300 0.030 0.000 1.064 295 M CB 0.643 33.270 32.600 0.045 0.000 1.429 295 M HN 0.378 nan 8.290 nan 0.000 0.418 296 A N 4.073 126.822 122.820 -0.119 0.000 2.259 296 A HA 0.837 5.157 4.320 0.000 0.000 0.278 296 A C -0.898 176.503 177.584 -0.305 0.000 1.107 296 A CA -0.633 51.272 52.037 -0.220 0.000 0.828 296 A CB 0.754 19.599 19.000 -0.257 0.000 1.111 296 A HN 0.699 nan 8.150 nan 0.000 0.498 297 V N -0.446 119.313 119.914 -0.259 0.000 2.686 297 V HA 0.437 4.557 4.120 0.000 0.000 0.306 297 V C -1.429 174.624 176.094 -0.068 0.000 1.065 297 V CA -0.287 61.924 62.300 -0.149 0.000 0.894 297 V CB 1.480 33.265 31.823 -0.064 0.000 1.004 297 V HN 0.801 nan 8.190 nan 0.000 0.424 298 Y N 2.302 122.500 120.300 -0.170 0.000 2.322 298 Y HA 0.609 5.159 4.550 0.000 0.000 0.324 298 Y C -0.110 175.861 175.900 0.118 0.000 1.027 298 Y CA -0.193 57.897 58.100 -0.016 0.000 1.179 298 Y CB 1.908 40.369 38.460 0.002 0.000 1.136 298 Y HN 0.669 nan 8.280 nan 0.000 0.449 299 T N 6.610 121.204 114.554 0.067 0.000 2.756 299 T HA 0.324 4.674 4.350 0.000 0.000 0.290 299 T C -0.637 174.074 174.700 0.018 0.000 0.985 299 T CA -0.840 61.343 62.100 0.139 0.000 0.955 299 T CB 0.507 69.441 68.868 0.109 0.000 0.930 299 T HN 0.472 nan 8.240 nan 0.000 0.451 300 K N 3.699 124.181 120.400 0.135 0.000 2.231 300 K HA 0.361 4.681 4.320 0.000 0.000 0.275 300 K C -0.327 176.195 176.600 -0.130 0.000 1.105 300 K CA -0.253 56.020 56.287 -0.023 0.000 0.931 300 K CB 0.453 33.051 32.500 0.164 0.000 1.296 300 K HN 0.574 nan 8.250 nan 0.000 0.446 301 I N 4.440 124.886 120.570 -0.206 0.000 2.308 301 I HA 0.143 4.313 4.170 0.000 0.000 0.293 301 I C -0.224 175.744 176.117 -0.248 0.000 1.078 301 I CA -0.488 60.726 61.300 -0.143 0.000 1.292 301 I CB 0.046 37.996 38.000 -0.082 0.000 1.423 301 I HN 0.303 nan 8.210 nan 0.000 0.493 302 F N 6.848 126.667 119.950 -0.218 0.000 2.384 302 F HA 0.528 5.055 4.527 0.000 0.000 0.338 302 F C 0.119 175.749 175.800 -0.284 0.000 1.103 302 F CA -0.341 57.456 58.000 -0.338 0.000 1.157 302 F CB 0.887 39.373 39.000 -0.858 0.000 1.167 302 F HN 0.199 nan 8.300 nan 0.000 0.529 303 L N 2.650 124.007 121.223 0.223 0.000 2.401 303 L HA 0.571 4.911 4.340 0.000 0.000 0.266 303 L C -0.865 176.176 176.870 0.285 0.000 0.991 303 L CA -1.020 53.943 54.840 0.204 0.000 0.818 303 L CB 2.258 44.362 42.059 0.075 0.000 1.321 303 L HN 0.419 nan 8.230 nan 0.000 0.413 304 K N 1.852 122.274 120.400 0.035 0.000 2.426 304 K HA 0.710 5.030 4.320 0.000 0.000 0.254 304 K C -1.746 174.684 176.600 -0.284 0.000 0.936 304 K CA -0.135 56.148 56.287 -0.007 0.000 0.801 304 K CB 1.020 33.430 32.500 -0.149 0.000 1.139 304 K HN 0.280 nan 8.250 nan 0.000 0.424 305 F N 4.660 124.778 119.950 0.281 0.000 2.538 305 F HA 0.461 4.988 4.527 0.000 0.000 0.325 305 F C -1.295 174.616 175.800 0.185 0.000 1.066 305 F CA -2.114 56.054 58.000 0.279 0.000 0.946 305 F CB 1.889 41.169 39.000 0.465 0.000 1.199 305 F HN 0.496 nan 8.300 nan 0.000 0.473 306 P HA -0.052 nan 4.420 nan 0.000 0.225 306 P C -0.482 176.912 177.300 0.157 0.000 1.156 306 P CA 1.133 64.344 63.100 0.185 0.000 0.787 306 P CB 0.581 32.369 31.700 0.147 0.000 0.802 307 R N -1.616 119.003 120.500 0.198 0.000 2.734 307 R HA 0.481 4.821 4.340 0.000 0.000 0.271 307 R C -0.878 175.383 176.300 -0.066 0.000 1.021 307 R CA -1.154 54.976 56.100 0.049 0.000 0.893 307 R CB 1.062 31.363 30.300 0.002 0.000 1.244 307 R HN -0.314 nan 8.270 nan 0.000 0.464 308 K N 1.411 121.563 120.400 -0.413 0.000 2.234 308 K HA 0.204 4.524 4.320 0.000 0.000 0.282 308 K C -0.707 175.276 176.600 -1.029 0.000 1.039 308 K CA -0.466 55.085 56.287 -1.227 0.000 0.928 308 K CB 0.449 32.275 32.500 -1.125 0.000 1.039 308 K HN 0.662 nan 8.250 nan 0.000 0.470 309 F N 1.437 120.668 119.950 -1.199 0.000 2.838 309 F HA 0.349 4.876 4.527 0.000 0.000 0.329 309 F C -0.749 174.531 175.800 -0.867 0.000 1.116 309 F CA -1.281 56.263 58.000 -0.759 0.000 1.155 309 F CB -0.394 38.285 39.000 -0.535 0.000 1.106 309 F HN 0.380 nan 8.300 nan 0.000 0.538 310 W N 0.707 121.325 121.300 -1.138 0.000 2.655 310 W HA 0.893 5.553 4.660 0.000 0.000 0.358 310 W C -2.967 173.210 176.519 -0.570 0.000 1.100 310 W CA -3.039 53.654 57.345 -1.086 0.000 1.195 310 W CB -0.461 28.330 29.460 -1.115 0.000 1.403 310 W HN -0.338 nan 8.180 nan 0.000 0.589 311 P HA 0.204 nan 4.420 nan 0.000 0.272 311 P C -0.958 176.311 177.300 -0.050 0.000 1.223 311 P CA -0.056 62.973 63.100 -0.118 0.000 0.784 311 P CB 0.954 32.632 31.700 -0.036 0.000 0.923 312 E N 0.110 120.253 120.200 -0.095 0.000 2.367 312 E HA 0.694 5.044 4.350 0.000 0.000 0.273 312 E C -0.397 176.149 176.600 -0.091 0.000 0.903 312 E CA -0.862 55.497 56.400 -0.067 0.000 0.764 312 E CB 2.169 31.818 29.700 -0.086 0.000 1.252 312 E HN 0.707 nan 8.360 nan 0.000 0.446 313 G N 1.503 110.242 108.800 -0.103 0.000 2.334 313 G HA2 -0.092 3.868 3.960 0.000 0.000 0.315 313 G HA3 -0.092 3.868 3.960 0.000 0.000 0.315 313 G C -1.221 173.582 174.900 -0.161 0.000 1.284 313 G CA -1.029 44.002 45.100 -0.116 0.000 0.985 313 G HN 0.434 nan 8.290 nan 0.000 0.504 314 K N 0.493 120.780 120.400 -0.190 0.000 2.491 314 K HA 0.376 4.696 4.320 0.000 0.000 0.279 314 K C 1.483 177.796 176.600 -0.478 0.000 1.026 314 K CA 1.541 57.633 56.287 -0.324 0.000 1.070 314 K CB -0.229 32.095 32.500 -0.294 0.000 0.887 314 K HN 2.382 nan 8.250 nan 0.000 0.481 315 G N 4.077 112.501 108.800 -0.626 0.000 2.175 315 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 315 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 315 G C 0.684 175.516 174.900 -0.114 0.000 0.979 315 G CA 0.290 45.075 45.100 -0.525 0.000 0.663 315 G HN 0.696 nan 8.290 nan 0.000 0.533 316 R N 0.139 120.568 120.500 -0.119 0.000 2.300 316 R HA 0.181 4.521 4.340 0.000 0.000 0.199 316 R C 1.951 178.243 176.300 -0.013 0.000 0.920 316 R CA 0.786 56.867 56.100 -0.032 0.000 1.046 316 R CB -0.216 30.046 30.300 -0.063 0.000 0.984 316 R HN 0.741 nan 8.270 nan 0.000 0.493 317 E N 0.129 120.241 120.200 -0.146 0.000 2.097 317 E HA -0.125 4.225 4.350 0.000 0.000 0.196 317 E C -0.566 175.746 176.600 -0.478 0.000 1.000 317 E CA 1.022 57.167 56.400 -0.425 0.000 0.804 317 E CB 0.139 29.404 29.700 -0.726 0.000 0.740 317 E HN 0.091 nan 8.360 nan 0.000 0.454 318 F N 0.094 120.160 119.950 0.194 0.000 2.458 318 F HA 0.401 4.928 4.527 0.000 0.000 0.336 318 F C -0.415 175.630 175.800 0.407 0.000 1.114 318 F CA -1.232 56.920 58.000 0.253 0.000 0.987 318 F CB 1.467 40.634 39.000 0.278 0.000 1.130 318 F HN -0.081 nan 8.300 nan 0.000 0.458 319 F N 1.118 121.275 119.950 0.344 0.000 2.645 319 F HA 0.860 5.387 4.527 0.000 0.000 0.310 319 F C -2.193 173.836 175.800 0.383 0.000 1.102 319 F CA -1.394 56.808 58.000 0.337 0.000 0.952 319 F CB 1.394 40.610 39.000 0.359 0.000 1.326 319 F HN 0.198 nan 8.300 nan 0.000 0.456 320 L N 2.093 123.625 121.223 0.514 0.000 2.354 320 L HA 0.478 4.818 4.340 0.000 0.000 0.264 320 L C -1.683 175.520 176.870 0.555 0.000 1.008 320 L CA -1.209 53.879 54.840 0.412 0.000 0.819 320 L CB 2.408 44.602 42.059 0.226 0.000 1.339 320 L HN 0.745 nan 8.230 nan 0.000 0.420 321 Y N 1.534 122.049 120.300 0.359 0.000 2.356 321 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 321 Y C 0.087 176.137 175.900 0.250 0.000 0.958 321 Y CA -1.334 56.957 58.100 0.319 0.000 1.196 321 Y CB 1.601 40.277 38.460 0.360 0.000 1.137 321 Y HN 0.569 nan 8.280 nan 0.000 0.485 322 A N 5.081 127.798 122.820 -0.173 0.000 3.037 322 A HA 0.321 4.641 4.320 0.000 0.000 0.272 322 A C 0.494 177.846 177.584 -0.386 0.000 1.723 322 A CA 0.065 52.011 52.037 -0.152 0.000 1.413 322 A CB -0.944 18.115 19.000 0.098 0.000 1.112 322 A HN 0.649 nan 8.150 nan 0.000 0.606 323 S N 0.890 116.336 115.700 -0.423 0.000 2.585 323 S HA 0.219 4.689 4.470 0.000 0.000 0.273 323 S C 1.572 176.129 174.600 -0.072 0.000 1.339 323 S CA 0.098 58.141 58.200 -0.262 0.000 1.028 323 S CB 0.572 63.835 63.200 0.106 0.000 0.906 323 S HN 1.113 nan 8.310 nan 0.000 0.528 324 S N 3.089 118.773 115.700 -0.026 0.000 2.561 324 S HA 0.051 4.522 4.470 0.000 0.000 0.225 324 S C 0.727 175.324 174.600 -0.005 0.000 0.977 324 S CA -0.042 58.155 58.200 -0.006 0.000 0.926 324 S CB -0.238 62.965 63.200 0.004 0.000 0.769 324 S HN 0.733 nan 8.310 nan 0.000 0.533 325 R N 1.976 122.474 120.500 -0.004 0.000 2.215 325 R HA 0.321 4.661 4.340 0.000 0.000 0.337 325 R C -0.168 176.149 176.300 0.028 0.000 1.010 325 R CA -0.728 55.362 56.100 -0.017 0.000 0.871 325 R CB 0.539 30.767 30.300 -0.121 0.000 1.134 325 R HN 0.236 nan 8.270 nan 0.000 0.477 326 R N 2.862 123.374 120.500 0.021 0.000 2.537 326 R HA -0.052 4.288 4.340 0.000 0.000 0.281 326 R C 0.526 176.817 176.300 -0.014 0.000 0.988 326 R CA 1.921 58.035 56.100 0.023 0.000 1.077 326 R CB 0.138 30.480 30.300 0.069 0.000 0.932 326 R HN 1.015 nan 8.270 nan 0.000 0.409 327 G N 3.133 111.807 108.800 -0.210 0.000 2.162 327 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 327 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 327 G C -0.404 174.298 174.900 -0.330 0.000 0.976 327 G CA 0.370 45.137 45.100 -0.555 0.000 0.655 327 G HN 0.705 nan 8.290 nan 0.000 0.533 328 Y N 1.173 121.321 120.300 -0.254 0.000 2.539 328 Y HA 0.450 5.000 4.550 0.000 0.000 0.352 328 Y C 1.094 176.968 175.900 -0.042 0.000 1.004 328 Y CA -0.883 57.103 58.100 -0.191 0.000 1.278 328 Y CB -0.590 37.870 38.460 -0.000 0.000 1.136 328 Y HN 0.358 nan 8.280 nan 0.000 0.528 329 Y N 2.945 123.004 120.300 -0.402 0.000 2.967 329 Y HA -0.327 4.223 4.550 0.000 0.000 0.208 329 Y C 1.564 177.408 175.900 -0.093 0.000 1.214 329 Y CA 0.487 58.377 58.100 -0.349 0.000 0.915 329 Y CB -1.050 37.210 38.460 -0.334 0.000 1.218 329 Y HN 0.839 nan 8.280 nan 0.000 0.472 330 G N -0.571 108.144 108.800 -0.142 0.000 2.492 330 G HA2 0.205 4.165 3.960 0.000 0.000 0.214 330 G HA3 0.205 4.165 3.960 0.000 0.000 0.214 330 G C 0.195 175.097 174.900 0.003 0.000 1.147 330 G CA 0.626 45.713 45.100 -0.022 0.000 0.809 330 G HN 0.200 nan 8.290 nan 0.000 0.533 331 V N 0.807 120.566 119.914 -0.258 0.000 2.350 331 V HA 0.487 4.607 4.120 0.000 0.000 0.285 331 V C -1.142 174.652 176.094 -0.500 0.000 1.014 331 V CA -1.027 61.112 62.300 -0.267 0.000 0.831 331 V CB 0.843 32.424 31.823 -0.402 0.000 1.000 331 V HN 0.285 nan 8.190 nan 0.000 0.433 332 W N 2.768 123.820 121.300 -0.412 0.000 2.639 332 W HA 0.744 5.404 4.660 0.000 0.000 0.347 332 W C 0.049 176.177 176.519 -0.651 0.000 1.067 332 W CA -0.414 56.480 57.345 -0.750 0.000 1.218 332 W CB 1.521 29.932 29.460 -1.748 0.000 1.393 332 W HN 0.469 nan 8.180 nan 0.000 0.557 333 Q N 2.080 121.680 119.800 -0.335 0.000 2.315 333 Q HA 0.340 4.681 4.340 0.000 0.000 0.273 333 Q C -1.258 174.316 176.000 -0.711 0.000 1.053 333 Q CA -0.759 54.776 55.803 -0.447 0.000 0.817 333 Q CB 2.141 30.673 28.738 -0.344 0.000 1.326 333 Q HN 0.556 nan 8.270 nan 0.000 0.423 334 E N 2.165 121.980 120.200 -0.642 0.000 2.207 334 E HA 0.358 4.708 4.350 0.000 0.000 0.270 334 E C -1.216 174.972 176.600 -0.686 0.000 0.927 334 E CA -0.592 55.451 56.400 -0.595 0.000 0.799 334 E CB 0.838 30.366 29.700 -0.287 0.000 1.172 334 E HN 0.523 nan 8.360 nan 0.000 0.404 335 F N 1.554 121.474 119.950 -0.050 0.000 2.983 335 F HA 0.174 4.701 4.527 0.000 0.000 0.307 335 F C 1.263 176.981 175.800 -0.137 0.000 1.218 335 F CA -0.450 57.464 58.000 -0.145 0.000 1.323 335 F CB 0.166 39.174 39.000 0.014 0.000 0.989 335 F HN 0.682 nan 8.300 nan 0.000 0.509 336 E N 0.423 120.620 120.200 -0.006 0.000 2.130 336 E HA -0.261 4.089 4.350 0.000 0.000 0.196 336 E C 1.369 177.885 176.600 -0.140 0.000 0.998 336 E CA 1.569 57.950 56.400 -0.032 0.000 0.806 336 E CB -0.173 29.490 29.700 -0.062 0.000 0.738 336 E HN 0.491 nan 8.360 nan 0.000 0.459 337 K N 0.138 120.344 120.400 -0.323 0.000 2.128 337 K HA -0.013 4.307 4.320 0.000 0.000 0.202 337 K C 2.310 178.539 176.600 -0.619 0.000 1.050 337 K CA 1.014 56.963 56.287 -0.562 0.000 0.966 337 K CB 0.075 31.920 32.500 -1.090 0.000 0.759 337 K HN 0.004 nan 8.250 nan 0.000 0.454 338 Q N -0.138 119.267 119.800 -0.658 0.000 2.046 338 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 338 Q C 0.112 175.733 176.000 -0.632 0.000 0.975 338 Q CA 1.413 56.797 55.803 -0.699 0.000 0.836 338 Q CB 0.122 28.224 28.738 -1.061 0.000 0.896 338 Q HN 0.377 nan 8.270 nan 0.000 0.428 339 Y N 0.077 120.398 120.300 0.035 0.000 2.470 339 Y HA 0.343 4.893 4.550 0.000 0.000 0.352 339 Y C -2.216 173.738 175.900 0.091 0.000 0.967 339 Y CA -2.860 55.272 58.100 0.054 0.000 1.121 339 Y CB 0.459 38.936 38.460 0.029 0.000 1.149 339 Y HN 0.020 nan 8.280 nan 0.000 0.641 340 P HA -0.093 nan 4.420 nan 0.000 0.263 340 P C 0.108 177.482 177.300 0.123 0.000 1.175 340 P CA 0.832 63.993 63.100 0.103 0.000 0.761 340 P CB 0.845 32.574 31.700 0.048 0.000 0.794 341 D N 0.676 121.143 120.400 0.112 0.000 2.978 341 D HA -0.227 4.413 4.640 0.000 0.000 0.205 341 D C 1.166 177.544 176.300 0.131 0.000 1.093 341 D CA 1.812 55.867 54.000 0.092 0.000 1.006 341 D CB -1.643 39.187 40.800 0.051 0.000 1.116 341 D HN 0.547 nan 8.370 nan 0.000 0.419 342 A N 0.240 123.178 122.820 0.197 0.000 2.119 342 A HA -0.011 4.309 4.320 0.000 0.000 0.216 342 A C 1.064 178.810 177.584 0.271 0.000 1.152 342 A CA 1.121 53.278 52.037 0.199 0.000 0.708 342 A CB 0.102 19.220 19.000 0.197 0.000 0.805 342 A HN 0.258 nan 8.150 nan 0.000 0.460 343 N N -1.355 117.571 118.700 0.376 0.000 2.747 343 N HA -0.125 4.615 4.740 0.000 0.000 0.249 343 N C -0.472 175.441 175.510 0.671 0.000 1.107 343 N CA 1.037 54.426 53.050 0.566 0.000 0.707 343 N CB -1.823 36.908 38.487 0.407 0.000 1.054 343 N HN 0.265 nan 8.380 nan 0.000 0.555 344 V N 0.640 120.902 119.914 0.581 0.000 2.713 344 V HA 0.625 4.745 4.120 0.000 0.000 0.307 344 V C 0.740 177.112 176.094 0.464 0.000 1.052 344 V CA -0.577 62.072 62.300 0.582 0.000 0.967 344 V CB 2.397 34.590 31.823 0.617 0.000 1.019 344 V HN 0.120 nan 8.190 nan 0.000 0.459 345 L N 3.633 125.106 121.223 0.417 0.000 2.350 345 L HA 0.649 4.990 4.340 0.000 0.000 0.260 345 L C -1.403 175.651 176.870 0.306 0.000 1.015 345 L CA -0.831 54.117 54.840 0.180 0.000 0.821 345 L CB 2.255 44.381 42.059 0.111 0.000 1.370 345 L HN 0.452 nan 8.230 nan 0.000 0.416 346 L N 2.439 123.720 121.223 0.098 0.000 2.404 346 L HA 0.648 4.988 4.340 0.000 0.000 0.272 346 L C -1.322 175.335 176.870 -0.354 0.000 0.980 346 L CA -0.354 54.400 54.840 -0.144 0.000 0.836 346 L CB 1.810 43.850 42.059 -0.032 0.000 1.238 346 L HN 0.314 nan 8.230 nan 0.000 0.408 347 V N 4.918 124.479 119.914 -0.589 0.000 2.459 347 V HA 0.692 4.812 4.120 0.000 0.000 0.295 347 V C -0.286 175.484 176.094 -0.539 0.000 1.029 347 V CA 0.049 61.735 62.300 -1.024 0.000 0.874 347 V CB 2.070 32.819 31.823 -1.791 0.000 0.985 347 V HN 0.929 nan 8.190 nan 0.000 0.438 348 T N 6.631 120.923 114.554 -0.438 0.000 2.794 348 T HA 0.675 5.025 4.350 0.000 0.000 0.280 348 T C -0.392 174.175 174.700 -0.221 0.000 0.987 348 T CA -0.241 61.693 62.100 -0.277 0.000 0.993 348 T CB 1.380 70.154 68.868 -0.157 0.000 0.939 348 T HN 1.017 nan 8.240 nan 0.000 0.449 349 V N 0.655 120.455 119.914 -0.189 0.000 3.141 349 V HA 1.022 5.142 4.120 0.000 0.000 0.312 349 V C -0.252 175.820 176.094 -0.036 0.000 1.157 349 V CA -0.908 61.336 62.300 -0.093 0.000 1.041 349 V CB 1.867 33.583 31.823 -0.178 0.000 1.071 349 V HN 1.017 nan 8.190 nan 0.000 0.441 350 T N -2.368 112.229 114.554 0.071 0.000 2.696 350 T HA 0.634 4.985 4.350 0.000 0.000 0.291 350 T C 0.079 174.786 174.700 0.011 0.000 1.095 350 T CA 0.472 62.599 62.100 0.044 0.000 1.026 350 T CB 1.401 70.318 68.868 0.081 0.000 1.390 350 T HN 1.537 nan 8.240 nan 0.000 0.513 351 D N 0.396 120.771 120.400 -0.041 0.000 3.750 351 D HA -0.285 4.355 4.640 0.000 0.000 0.149 351 D C 1.356 177.585 176.300 -0.118 0.000 0.867 351 D CA 2.258 56.206 54.000 -0.087 0.000 1.010 351 D CB -0.981 39.809 40.800 -0.018 0.000 0.462 351 D HN 0.836 nan 8.370 nan 0.000 0.436 352 E N -0.320 119.836 120.200 -0.073 0.000 2.070 352 E HA -0.223 4.127 4.350 0.000 0.000 0.197 352 E C 2.014 178.572 176.600 -0.070 0.000 1.004 352 E CA 1.403 57.754 56.400 -0.080 0.000 0.805 352 E CB -0.154 29.526 29.700 -0.034 0.000 0.744 352 E HN 0.353 nan 8.360 nan 0.000 0.451 353 E N 0.292 120.467 120.200 -0.042 0.000 2.110 353 E HA -0.115 4.235 4.350 0.000 0.000 0.193 353 E C 2.241 178.807 176.600 -0.056 0.000 0.988 353 E CA 0.606 56.971 56.400 -0.058 0.000 0.804 353 E CB -0.149 29.482 29.700 -0.116 0.000 0.745 353 E HN 0.064 nan 8.360 nan 0.000 0.458 354 S N 0.675 116.340 115.700 -0.058 0.000 2.359 354 S HA -0.138 4.332 4.470 0.000 0.000 0.224 354 S C 1.911 176.490 174.600 -0.034 0.000 1.035 354 S CA 1.052 59.237 58.200 -0.025 0.000 1.018 354 S CB -0.109 63.073 63.200 -0.029 0.000 0.876 354 S HN 0.251 nan 8.310 nan 0.000 0.448 355 R N 0.614 121.001 120.500 -0.189 0.000 2.120 355 R HA 0.005 4.345 4.340 0.000 0.000 0.234 355 R C 2.573 178.875 176.300 0.002 0.000 1.123 355 R CA 1.015 56.940 56.100 -0.291 0.000 0.975 355 R CB -0.208 29.670 30.300 -0.702 0.000 0.866 355 R HN 0.312 nan 8.270 nan 0.000 0.446 356 R N 1.086 121.586 120.500 0.000 0.000 2.066 356 R HA -0.061 4.279 4.340 0.000 0.000 0.232 356 R C 2.136 178.499 176.300 0.105 0.000 1.131 356 R CA 1.296 57.433 56.100 0.062 0.000 0.955 356 R CB -0.159 30.167 30.300 0.043 0.000 0.851 356 R HN 0.146 nan 8.270 nan 0.000 0.432 357 I N 0.972 121.596 120.570 0.090 0.000 2.315 357 I HA -0.214 3.956 4.170 0.000 0.000 0.248 357 I C 1.971 178.175 176.117 0.146 0.000 1.117 357 I CA 1.288 62.659 61.300 0.118 0.000 1.404 357 I CB -0.182 37.875 38.000 0.096 0.000 1.071 357 I HN 0.319 nan 8.210 nan 0.000 0.419 358 E N 0.420 120.733 120.200 0.188 0.000 2.204 358 E HA -0.249 4.101 4.350 0.000 0.000 0.195 358 E C 1.704 178.423 176.600 0.197 0.000 0.990 358 E CA 0.889 57.424 56.400 0.226 0.000 0.821 358 E CB -0.072 29.851 29.700 0.371 0.000 0.750 358 E HN 0.609 nan 8.360 nan 0.000 0.477 359 Q N 0.398 120.325 119.800 0.211 0.000 2.415 359 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 359 Q C 0.527 176.597 176.000 0.117 0.000 0.946 359 Q CA 0.166 56.068 55.803 0.166 0.000 0.951 359 Q CB 0.232 29.087 28.738 0.195 0.000 1.026 359 Q HN 0.313 nan 8.270 nan 0.000 0.510 360 Q N -1.031 118.837 119.800 0.112 0.000 2.587 360 Q HA 0.515 4.855 4.340 0.000 0.000 0.293 360 Q C -0.602 175.451 176.000 0.088 0.000 1.083 360 Q CA -0.957 54.903 55.803 0.095 0.000 0.792 360 Q CB 1.119 29.919 28.738 0.103 0.000 1.484 360 Q HN 0.006 nan 8.270 nan 0.000 0.446 361 S N -0.148 115.599 115.700 0.077 0.000 2.585 361 S HA 0.062 4.532 4.470 0.000 0.000 0.273 361 S C 0.023 174.669 174.600 0.078 0.000 1.339 361 S CA -0.054 58.188 58.200 0.070 0.000 1.028 361 S CB 0.634 63.870 63.200 0.060 0.000 0.906 361 S HN 0.637 nan 8.310 nan 0.000 0.528 362 D N 0.799 121.242 120.400 0.072 0.000 2.218 362 D HA -0.110 4.530 4.640 0.000 0.000 0.204 362 D C 1.707 178.049 176.300 0.070 0.000 0.976 362 D CA 1.497 55.542 54.000 0.075 0.000 0.853 362 D CB -0.236 40.607 40.800 0.071 0.000 0.939 362 D HN 0.895 nan 8.370 nan 0.000 0.481 363 E N 0.132 120.369 120.200 0.063 0.000 2.106 363 E HA -0.231 4.119 4.350 0.000 0.000 0.192 363 E C 1.892 178.531 176.600 0.064 0.000 0.984 363 E CA 0.806 57.240 56.400 0.057 0.000 0.806 363 E CB 0.137 29.867 29.700 0.050 0.000 0.750 363 E HN 0.023 nan 8.360 nan 0.000 0.458 364 Q N 0.273 120.117 119.800 0.073 0.000 2.079 364 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 364 Q C 1.953 178.014 176.000 0.101 0.000 0.974 364 Q CA 2.386 58.240 55.803 0.086 0.000 0.840 364 Q CB -0.496 28.297 28.738 0.092 0.000 0.898 364 Q HN 0.205 nan 8.270 nan 0.000 0.430 365 T N 0.703 115.321 114.554 0.108 0.000 2.746 365 T HA -0.148 4.202 4.350 0.000 0.000 0.267 365 T C 1.539 176.266 174.700 0.045 0.000 1.039 365 T CA 1.473 63.648 62.100 0.125 0.000 1.142 365 T CB -0.223 68.726 68.868 0.134 0.000 0.866 365 T HN 0.352 nan 8.240 nan 0.000 0.444 366 K N 1.073 121.499 120.400 0.043 0.000 2.057 366 K HA -0.046 4.275 4.320 0.000 0.000 0.207 366 K C 2.487 179.101 176.600 0.023 0.000 1.049 366 K CA 1.284 57.586 56.287 0.024 0.000 0.931 366 K CB -0.303 32.221 32.500 0.041 0.000 0.714 366 K HN 0.293 nan 8.250 nan 0.000 0.440 367 A N 1.341 124.187 122.820 0.044 0.000 1.930 367 A HA -0.169 4.151 4.320 0.000 0.000 0.217 367 A C 1.827 179.440 177.584 0.048 0.000 1.175 367 A CA 1.545 53.612 52.037 0.051 0.000 0.627 367 A CB -0.396 18.642 19.000 0.062 0.000 0.815 367 A HN 0.476 nan 8.150 nan 0.000 0.443 368 E N -0.320 119.916 120.200 0.060 0.000 2.051 368 E HA -0.170 4.180 4.350 0.000 0.000 0.192 368 E C 1.849 178.393 176.600 -0.094 0.000 0.991 368 E CA 1.336 57.796 56.400 0.099 0.000 0.799 368 E CB -0.292 29.551 29.700 0.238 0.000 0.748 368 E HN 0.697 nan 8.360 nan 0.000 0.449 369 I N 0.648 121.038 120.570 -0.300 0.000 2.286 369 I HA -0.269 3.901 4.170 0.000 0.000 0.248 369 I C 2.284 178.361 176.117 -0.066 0.000 1.115 369 I CA 0.659 61.743 61.300 -0.360 0.000 1.392 369 I CB -0.112 37.710 38.000 -0.296 0.000 1.065 369 I HN 0.184 nan 8.210 nan 0.000 0.418 370 M N -0.053 119.551 119.600 0.007 0.000 2.159 370 M HA -0.219 4.261 4.480 0.000 0.000 0.263 370 M C 2.255 178.556 176.300 0.002 0.000 1.063 370 M CA 1.764 57.090 55.300 0.042 0.000 1.110 370 M CB -1.221 31.416 32.600 0.061 0.000 1.374 370 M HN 0.332 nan 8.290 nan 0.000 0.411 371 Q N -0.633 119.176 119.800 0.015 0.000 2.119 371 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 371 Q C 2.257 178.253 176.000 -0.006 0.000 0.972 371 Q CA 1.277 57.096 55.803 0.027 0.000 0.847 371 Q CB -0.362 28.426 28.738 0.083 0.000 0.903 371 Q HN 0.315 nan 8.270 nan 0.000 0.433 372 V N 1.461 121.352 119.914 -0.038 0.000 2.255 372 V HA -0.282 3.838 4.120 0.000 0.000 0.247 372 V C 2.243 178.158 176.094 -0.298 0.000 1.051 372 V CA 1.725 63.902 62.300 -0.205 0.000 1.018 372 V CB -0.555 31.121 31.823 -0.246 0.000 0.641 372 V HN 0.342 nan 8.190 nan 0.000 0.445 373 L N -0.692 120.416 121.223 -0.191 0.000 2.079 373 L HA -0.205 4.135 4.340 0.000 0.000 0.210 373 L C 2.743 179.567 176.870 -0.075 0.000 1.081 373 L CA 1.704 56.462 54.840 -0.137 0.000 0.752 373 L CB -0.525 41.516 42.059 -0.030 0.000 0.896 373 L HN 0.251 nan 8.230 nan 0.000 0.433 374 R N -0.276 120.170 120.500 -0.091 0.000 2.148 374 R HA -0.111 4.229 4.340 0.000 0.000 0.223 374 R C 2.221 178.493 176.300 -0.047 0.000 1.088 374 R CA 0.871 56.929 56.100 -0.070 0.000 0.985 374 R CB -0.062 30.202 30.300 -0.060 0.000 0.880 374 R HN 0.323 nan 8.270 nan 0.000 0.451 375 K N 0.116 120.479 120.400 -0.062 0.000 2.155 375 K HA 0.002 4.322 4.320 0.000 0.000 0.203 375 K C 1.975 178.538 176.600 -0.062 0.000 1.052 375 K CA 1.118 57.393 56.287 -0.020 0.000 0.948 375 K CB 0.084 32.613 32.500 0.048 0.000 0.728 375 K HN 0.102 nan 8.250 nan 0.000 0.448 376 M N -0.557 118.908 119.600 -0.225 0.000 2.229 376 M HA -0.063 4.417 4.480 0.000 0.000 0.264 376 M C 0.179 176.093 176.300 -0.645 0.000 1.063 376 M CA 1.450 56.466 55.300 -0.474 0.000 1.114 376 M CB 0.251 32.250 32.600 -1.001 0.000 1.387 376 M HN -0.035 nan 8.290 nan 0.000 0.420 377 F N -0.170 119.752 119.950 -0.047 0.000 2.530 377 F HA 0.281 4.808 4.527 0.000 0.000 0.318 377 F C -1.623 174.155 175.800 -0.038 0.000 1.356 377 F CA -1.866 56.129 58.000 -0.010 0.000 1.135 377 F CB 0.102 39.101 39.000 -0.001 0.000 1.315 377 F HN -0.057 nan 8.300 nan 0.000 0.549 378 P HA -0.135 nan 4.420 nan 0.000 0.219 378 P C 1.581 178.906 177.300 0.042 0.000 1.146 378 P CA 1.312 64.436 63.100 0.040 0.000 0.808 378 P CB 0.270 31.983 31.700 0.021 0.000 0.779 379 G N -0.894 107.947 108.800 0.068 0.000 2.985 379 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 379 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 379 G C 0.754 175.671 174.900 0.029 0.000 1.165 379 G CA 0.066 45.191 45.100 0.042 0.000 0.776 379 G HN 0.167 nan 8.290 nan 0.000 0.541 380 K N 0.610 121.034 120.400 0.041 0.000 2.106 380 K HA 0.290 4.610 4.320 0.000 0.000 0.246 380 K C -1.313 175.248 176.600 -0.066 0.000 0.987 380 K CA -0.777 55.504 56.287 -0.011 0.000 0.904 380 K CB 1.598 34.098 32.500 0.000 0.000 1.071 380 K HN -0.039 nan 8.250 nan 0.000 0.453 381 D N 1.189 121.538 120.400 -0.086 0.000 2.456 381 D HA 0.155 4.795 4.640 0.000 0.000 0.219 381 D C -0.991 175.197 176.300 -0.186 0.000 1.126 381 D CA -0.399 53.541 54.000 -0.100 0.000 0.890 381 D CB 0.407 41.169 40.800 -0.064 0.000 1.025 381 D HN 0.004 nan 8.370 nan 0.000 0.511 382 V N 6.951 126.691 119.914 -0.291 0.000 2.408 382 V HA 0.338 4.458 4.120 0.000 0.000 0.267 382 V C -1.664 174.242 176.094 -0.313 0.000 1.047 382 V CA -1.207 60.741 62.300 -0.587 0.000 0.937 382 V CB 1.004 32.400 31.823 -0.712 0.000 0.999 382 V HN 0.547 nan 8.190 nan 0.000 0.472 383 P HA 0.225 nan 4.420 nan 0.000 0.282 383 P C -0.658 176.757 177.300 0.192 0.000 1.249 383 P CA -0.507 62.615 63.100 0.036 0.000 0.806 383 P CB 1.074 32.852 31.700 0.130 0.000 0.984 384 D N 1.423 121.918 120.400 0.158 0.000 2.488 384 D HA 0.189 4.829 4.640 0.000 0.000 0.238 384 D C 0.120 176.557 176.300 0.227 0.000 1.138 384 D CA 0.192 54.302 54.000 0.183 0.000 0.873 384 D CB 0.482 41.338 40.800 0.094 0.000 1.183 384 D HN 0.412 nan 8.370 nan 0.000 0.458 385 A N 2.702 125.600 122.820 0.130 0.000 2.498 385 A HA 0.253 4.573 4.320 0.000 0.000 0.239 385 A C 1.338 178.866 177.584 -0.093 0.000 1.068 385 A CA 0.428 52.300 52.037 -0.276 0.000 0.766 385 A CB 0.054 18.774 19.000 -0.466 0.000 1.003 385 A HN 0.710 nan 8.150 nan 0.000 0.497 386 T N -1.339 113.155 114.554 -0.099 0.000 3.060 386 T HA 0.249 4.599 4.350 0.000 0.000 0.249 386 T C 0.074 174.742 174.700 -0.053 0.000 1.079 386 T CA 0.654 62.730 62.100 -0.039 0.000 1.013 386 T CB -0.023 68.830 68.868 -0.026 0.000 0.975 386 T HN 0.640 nan 8.240 nan 0.000 0.518 387 D N -0.249 120.112 120.400 -0.064 0.000 2.736 387 D HA 0.593 5.233 4.640 0.000 0.000 0.223 387 D C -1.804 174.628 176.300 0.219 0.000 1.231 387 D CA -0.699 53.310 54.000 0.014 0.000 0.818 387 D CB 2.559 43.244 40.800 -0.192 0.000 1.587 387 D HN 0.272 nan 8.370 nan 0.000 0.463 388 I N 1.943 122.706 120.570 0.322 0.000 2.827 388 I HA 0.575 4.745 4.170 0.000 0.000 0.298 388 I C -2.116 174.145 176.117 0.239 0.000 1.235 388 I CA -0.940 60.525 61.300 0.274 0.000 1.021 388 I CB 2.021 40.091 38.000 0.116 0.000 1.259 388 I HN 0.310 nan 8.210 nan 0.000 0.427 389 L N 8.068 129.286 121.223 -0.008 0.000 2.406 389 L HA 0.641 4.981 4.340 0.000 0.000 0.272 389 L C -1.725 175.162 176.870 0.028 0.000 0.980 389 L CA -0.388 54.436 54.840 -0.027 0.000 0.831 389 L CB 1.809 43.682 42.059 -0.310 0.000 1.253 389 L HN 0.326 nan 8.230 nan 0.000 0.406 390 V N 6.724 126.675 119.914 0.062 0.000 2.304 390 V HA 0.467 4.587 4.120 0.000 0.000 0.278 390 V C -2.087 174.057 176.094 0.083 0.000 1.018 390 V CA -1.288 61.062 62.300 0.083 0.000 0.814 390 V CB 1.089 32.964 31.823 0.087 0.000 1.021 390 V HN 0.719 nan 8.190 nan 0.000 0.440 391 P HA 0.309 nan 4.420 nan 0.000 0.271 391 P C -0.173 177.168 177.300 0.068 0.000 1.216 391 P CA -0.136 62.995 63.100 0.052 0.000 0.771 391 P CB 0.469 32.301 31.700 0.221 0.000 0.864 392 R N 2.373 122.838 120.500 -0.059 0.000 3.194 392 R HA 0.168 4.508 4.340 0.000 0.000 0.306 392 R C 0.282 176.641 176.300 0.098 0.000 1.347 392 R CA -0.110 56.031 56.100 0.068 0.000 1.540 392 R CB -0.083 30.243 30.300 0.044 0.000 1.352 392 R HN 0.630 nan 8.270 nan 0.000 0.621 393 W N -0.387 121.022 121.300 0.182 0.000 2.388 393 W HA -0.165 4.495 4.660 0.000 0.000 0.294 393 W C 1.817 178.491 176.519 0.257 0.000 1.212 393 W CA 0.315 57.776 57.345 0.193 0.000 1.271 393 W CB -0.070 29.488 29.460 0.164 0.000 1.126 393 W HN 0.533 nan 8.180 nan 0.000 0.535 394 W N 0.937 122.417 121.300 0.300 0.000 2.388 394 W HA -0.147 4.513 4.660 0.000 0.000 0.294 394 W C 2.058 178.658 176.519 0.134 0.000 1.212 394 W CA 1.957 59.413 57.345 0.186 0.000 1.271 394 W CB -0.726 28.810 29.460 0.127 0.000 1.126 394 W HN -0.347 nan 8.180 nan 0.000 0.535 395 S N -0.112 115.567 115.700 -0.035 0.000 2.515 395 S HA -0.110 4.360 4.470 0.000 0.000 0.231 395 S C 0.264 174.762 174.600 -0.171 0.000 0.987 395 S CA 0.574 58.598 58.200 -0.293 0.000 0.936 395 S CB -0.460 62.642 63.200 -0.162 0.000 0.766 395 S HN 0.185 nan 8.310 nan 0.000 0.528 396 D N 1.954 122.345 120.400 -0.014 0.000 2.295 396 D HA 0.059 4.699 4.640 0.000 0.000 0.248 396 D C 1.278 177.528 176.300 -0.084 0.000 1.154 396 D CA -0.445 53.544 54.000 -0.019 0.000 0.857 396 D CB 0.769 41.689 40.800 0.200 0.000 1.117 396 D HN 0.276 nan 8.370 nan 0.000 0.468 397 R N 3.220 123.530 120.500 -0.317 0.000 2.241 397 R HA -0.112 4.228 4.340 0.000 0.000 0.224 397 R C 1.053 177.145 176.300 -0.346 0.000 1.101 397 R CA 1.103 56.986 56.100 -0.362 0.000 0.995 397 R CB -0.437 29.584 30.300 -0.465 0.000 0.870 397 R HN 0.369 nan 8.270 nan 0.000 0.463 398 F N -0.810 119.051 119.950 -0.150 0.000 2.797 398 F HA 0.179 4.706 4.527 0.000 0.000 0.302 398 F C 0.706 175.992 175.800 -0.856 0.000 1.130 398 F CA 0.032 57.752 58.000 -0.465 0.000 1.387 398 F CB 0.302 38.957 39.000 -0.576 0.000 1.107 398 F HN -0.048 nan 8.300 nan 0.000 0.577 399 Y N -1.968 118.476 120.300 0.240 0.000 2.965 399 Y HA 0.171 4.721 4.550 0.000 0.000 0.242 399 Y C 0.807 176.822 175.900 0.192 0.000 1.078 399 Y CA -0.743 57.518 58.100 0.269 0.000 1.288 399 Y CB 0.170 38.926 38.460 0.492 0.000 1.459 399 Y HN -0.399 nan 8.280 nan 0.000 0.438 400 K N 1.101 121.689 120.400 0.313 0.000 3.117 400 K HA -0.100 4.220 4.320 0.000 0.000 0.269 400 K C 0.080 176.899 176.600 0.364 0.000 1.098 400 K CA 1.071 57.506 56.287 0.246 0.000 0.785 400 K CB -1.764 30.816 32.500 0.132 0.000 1.242 400 K HN 0.854 nan 8.250 nan 0.000 0.491 401 G N -2.265 106.781 108.800 0.410 0.000 2.359 401 G HA2 0.091 4.051 3.960 0.000 0.000 0.303 401 G HA3 0.091 4.051 3.960 0.000 0.000 0.303 401 G C 0.433 175.402 174.900 0.114 0.000 1.293 401 G CA 0.516 45.775 45.100 0.265 0.000 0.964 401 G HN 0.250 nan 8.290 nan 0.000 0.531 402 T N -2.608 111.848 114.554 -0.164 0.000 3.026 402 T HA 0.626 4.976 4.350 0.000 0.000 0.245 402 T C 0.457 175.037 174.700 -0.200 0.000 1.004 402 T CA 1.605 63.479 62.100 -0.377 0.000 1.069 402 T CB 0.130 68.691 68.868 -0.512 0.000 1.005 402 T HN 1.952 nan 8.240 nan 0.000 0.472 403 F N 0.694 120.595 119.950 -0.083 0.000 2.725 403 F HA 0.702 5.229 4.527 0.000 0.000 0.309 403 F C -0.520 175.289 175.800 0.016 0.000 1.132 403 F CA -1.676 56.283 58.000 -0.067 0.000 0.957 403 F CB 0.572 39.463 39.000 -0.181 0.000 1.286 403 F HN 0.115 nan 8.300 nan 0.000 0.440 404 S N 1.324 117.221 115.700 0.327 0.000 2.593 404 S HA 0.588 5.058 4.470 0.000 0.000 0.269 404 S C -0.705 174.122 174.600 0.378 0.000 1.334 404 S CA -0.266 58.143 58.200 0.348 0.000 1.015 404 S CB 1.290 64.796 63.200 0.510 0.000 0.912 404 S HN 0.920 nan 8.310 nan 0.000 0.541 405 N N 0.249 119.076 118.700 0.212 0.000 2.336 405 N HA 0.249 4.989 4.740 0.000 0.000 0.290 405 N C -1.931 173.390 175.510 -0.315 0.000 1.058 405 N CA -0.591 52.517 53.050 0.096 0.000 0.865 405 N CB 1.104 39.632 38.487 0.068 0.000 1.581 405 N HN 0.805 nan 8.380 nan 0.000 0.480 406 W N 6.890 127.928 121.300 -0.437 0.000 2.437 406 W HA 0.413 5.073 4.660 0.000 0.000 0.312 406 W C -2.535 173.680 176.519 -0.508 0.000 1.242 406 W CA -1.794 55.121 57.345 -0.716 0.000 1.340 406 W CB 0.367 29.674 29.460 -0.255 0.000 1.327 406 W HN 0.423 nan 8.180 nan 0.000 0.476 407 P HA 0.094 nan 4.420 nan 0.000 0.285 407 P C -0.618 176.714 177.300 0.055 0.000 1.269 407 P CA -0.432 62.612 63.100 -0.094 0.000 0.844 407 P CB 2.262 33.859 31.700 -0.173 0.000 1.094 408 V N 1.106 121.017 119.914 -0.004 0.000 2.572 408 V HA 0.440 4.560 4.120 0.000 0.000 0.291 408 V C 1.168 177.285 176.094 0.038 0.000 1.039 408 V CA 1.792 64.100 62.300 0.014 0.000 1.055 408 V CB -0.480 31.326 31.823 -0.029 0.000 0.969 408 V HN 1.019 nan 8.190 nan 0.000 0.482 409 G N 4.284 113.133 108.800 0.080 0.000 2.380 409 G HA2 -0.148 3.812 3.960 0.000 0.000 0.197 409 G HA3 -0.148 3.812 3.960 0.000 0.000 0.197 409 G C -0.102 174.878 174.900 0.134 0.000 1.001 409 G CA -0.024 45.124 45.100 0.081 0.000 0.668 409 G HN 1.219 nan 8.290 nan 0.000 0.483 410 V N 3.834 123.876 119.914 0.213 0.000 2.394 410 V HA 0.489 4.609 4.120 0.000 0.000 0.282 410 V C 0.497 176.866 176.094 0.457 0.000 1.031 410 V CA -0.315 62.147 62.300 0.270 0.000 0.881 410 V CB 1.165 33.086 31.823 0.164 0.000 0.982 410 V HN 0.615 nan 8.190 nan 0.000 0.451 411 N N 4.639 123.550 118.700 0.350 0.000 2.530 411 N HA 0.369 5.109 4.740 0.000 0.000 0.283 411 N C 1.048 176.834 175.510 0.460 0.000 1.238 411 N CA -0.907 52.365 53.050 0.370 0.000 0.971 411 N CB 1.649 40.287 38.487 0.253 0.000 1.195 411 N HN 0.438 nan 8.380 nan 0.000 0.583 412 R N -0.739 120.005 120.500 0.407 0.000 2.083 412 R HA -0.239 4.101 4.340 0.000 0.000 0.237 412 R C 1.946 178.481 176.300 0.391 0.000 1.137 412 R CA 1.491 57.845 56.100 0.423 0.000 0.951 412 R CB -0.597 29.876 30.300 0.288 0.000 0.851 412 R HN 0.727 nan 8.270 nan 0.000 0.434 413 Y N 1.627 122.048 120.300 0.201 0.000 2.200 413 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 413 Y C 1.726 177.708 175.900 0.136 0.000 1.137 413 Y CA 1.984 60.171 58.100 0.144 0.000 1.163 413 Y CB -0.115 38.400 38.460 0.092 0.000 0.988 413 Y HN 0.199 nan 8.280 nan 0.000 0.518 414 E N -1.375 118.888 120.200 0.104 0.000 2.118 414 E HA -0.285 4.065 4.350 0.000 0.000 0.195 414 E C 1.862 178.447 176.600 -0.025 0.000 0.992 414 E CA 1.492 57.892 56.400 0.000 0.000 0.804 414 E CB -0.498 29.270 29.700 0.113 0.000 0.741 414 E HN 0.595 nan 8.360 nan 0.000 0.458 415 Y N 1.703 121.958 120.300 -0.075 0.000 2.242 415 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 415 Y C 1.877 177.653 175.900 -0.207 0.000 1.137 415 Y CA 1.732 59.675 58.100 -0.262 0.000 1.181 415 Y CB -0.083 38.182 38.460 -0.326 0.000 0.989 415 Y HN -0.029 nan 8.280 nan 0.000 0.527 416 D N -0.512 119.856 120.400 -0.054 0.000 2.178 416 D HA -0.184 4.456 4.640 0.000 0.000 0.201 416 D C 1.919 178.074 176.300 -0.240 0.000 0.980 416 D CA 1.410 55.348 54.000 -0.104 0.000 0.842 416 D CB -0.065 40.789 40.800 0.091 0.000 0.948 416 D HN 0.496 nan 8.370 nan 0.000 0.472 417 Q N -0.703 118.910 119.800 -0.313 0.000 2.167 417 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 417 Q C 2.013 177.910 176.000 -0.171 0.000 0.970 417 Q CA 0.523 56.214 55.803 -0.186 0.000 0.855 417 Q CB -0.050 28.608 28.738 -0.134 0.000 0.911 417 Q HN 0.300 nan 8.270 nan 0.000 0.438 418 L N 0.963 121.965 121.223 -0.369 0.000 2.083 418 L HA -0.173 4.168 4.340 0.000 0.000 0.209 418 L C 1.905 178.421 176.870 -0.591 0.000 1.083 418 L CA 1.770 56.297 54.840 -0.521 0.000 0.752 418 L CB -0.121 41.535 42.059 -0.672 0.000 0.899 418 L HN 0.023 nan 8.230 nan 0.000 0.433 419 R N 0.044 120.204 120.500 -0.566 0.000 2.161 419 R HA 0.249 4.589 4.340 0.000 0.000 0.213 419 R C 1.075 177.141 176.300 -0.390 0.000 1.055 419 R CA 0.483 56.309 56.100 -0.455 0.000 0.996 419 R CB -0.549 29.528 30.300 -0.371 0.000 0.901 419 R HN 0.398 nan 8.270 nan 0.000 0.456 420 A N 3.546 126.103 122.820 -0.439 0.000 2.531 420 A HA 0.151 4.471 4.320 0.000 0.000 0.236 420 A C -2.084 175.307 177.584 -0.323 0.000 1.062 420 A CA -1.002 50.638 52.037 -0.661 0.000 0.760 420 A CB -0.175 18.603 19.000 -0.370 0.000 0.995 420 A HN -0.011 nan 8.150 nan 0.000 0.501 421 P HA 0.351 nan 4.420 nan 0.000 0.274 421 P C -0.836 176.327 177.300 -0.228 0.000 1.246 421 P CA -0.241 62.614 63.100 -0.408 0.000 0.795 421 P CB 0.760 31.968 31.700 -0.820 0.000 1.006 422 V N 1.395 121.141 119.914 -0.280 0.000 2.419 422 V HA 0.506 4.627 4.120 0.000 0.000 0.287 422 V C 0.956 176.864 176.094 -0.310 0.000 1.017 422 V CA 0.438 62.617 62.300 -0.202 0.000 0.844 422 V CB 0.413 32.069 31.823 -0.278 0.000 1.011 422 V HN 1.039 nan 8.190 nan 0.000 0.429 423 G N 5.842 114.562 108.800 -0.133 0.000 2.622 423 G HA2 -0.332 3.628 3.960 0.000 0.000 0.307 423 G HA3 -0.332 3.628 3.960 0.000 0.000 0.307 423 G C 0.723 175.539 174.900 -0.139 0.000 1.226 423 G CA 0.857 45.930 45.100 -0.045 0.000 0.997 423 G HN 0.679 nan 8.290 nan 0.000 0.551 424 R N -0.346 120.146 120.500 -0.012 0.000 2.319 424 R HA 0.325 4.665 4.340 0.000 0.000 0.204 424 R C 0.190 176.494 176.300 0.007 0.000 0.954 424 R CA 0.144 56.330 56.100 0.143 0.000 1.066 424 R CB 0.197 30.603 30.300 0.176 0.000 0.991 424 R HN 0.215 nan 8.270 nan 0.000 0.486 425 V N 1.766 121.477 119.914 -0.338 0.000 2.350 425 V HA 0.200 4.320 4.120 0.000 0.000 0.276 425 V C -0.593 175.080 176.094 -0.702 0.000 1.028 425 V CA -0.584 61.453 62.300 -0.437 0.000 0.860 425 V CB 0.456 31.913 31.823 -0.611 0.000 0.990 425 V HN 0.061 nan 8.190 nan 0.000 0.453 426 Y N 4.203 124.217 120.300 -0.475 0.000 2.419 426 Y HA 0.682 5.232 4.550 0.000 0.000 0.328 426 Y C -0.172 175.292 175.900 -0.727 0.000 1.162 426 Y CA -0.841 56.979 58.100 -0.467 0.000 1.174 426 Y CB 1.488 39.788 38.460 -0.266 0.000 1.228 426 Y HN 0.481 nan 8.280 nan 0.000 0.473 427 F N 0.171 120.095 119.950 -0.044 0.000 2.522 427 F HA 0.668 5.196 4.527 0.000 0.000 0.324 427 F C 0.362 176.091 175.800 -0.118 0.000 1.077 427 F CA -0.552 57.391 58.000 -0.095 0.000 0.944 427 F CB 2.340 41.230 39.000 -0.184 0.000 1.175 427 F HN 0.380 nan 8.300 nan 0.000 0.468 428 T N 0.386 114.972 114.554 0.054 0.000 2.754 428 T HA 0.795 5.145 4.350 0.000 0.000 0.296 428 T C -0.777 173.840 174.700 -0.138 0.000 1.205 428 T CA -0.006 62.056 62.100 -0.064 0.000 1.009 428 T CB 1.568 70.407 68.868 -0.048 0.000 1.368 428 T HN 1.361 nan 8.240 nan 0.000 0.509 429 G N 1.131 109.841 108.800 -0.150 0.000 2.406 429 G HA2 0.111 4.071 3.960 0.000 0.000 0.680 429 G HA3 0.111 4.071 3.960 0.000 0.000 0.680 429 G C 0.217 175.011 174.900 -0.176 0.000 1.338 429 G CA 0.718 45.753 45.100 -0.108 0.000 0.941 429 G HN 1.019 nan 8.290 nan 0.000 0.633 430 E N -0.363 119.856 120.200 0.032 0.000 2.130 430 E HA -0.260 4.090 4.350 0.000 0.000 0.196 430 E C 1.716 178.349 176.600 0.054 0.000 0.998 430 E CA 2.620 59.065 56.400 0.075 0.000 0.806 430 E CB -0.700 29.069 29.700 0.115 0.000 0.738 430 E HN 1.106 nan 8.360 nan 0.000 0.459 431 H N -0.555 118.525 119.070 0.017 0.000 2.563 431 H HA 0.136 4.692 4.556 0.000 0.000 0.272 431 H C 1.174 176.386 175.328 -0.194 0.000 1.005 431 H CA 1.173 57.173 56.048 -0.080 0.000 1.171 431 H CB -0.242 29.430 29.762 -0.151 0.000 1.351 431 H HN 0.334 nan 8.280 nan 0.000 0.602 432 T N -2.781 111.465 114.554 -0.513 0.000 3.092 432 T HA 0.119 4.469 4.350 0.000 0.000 0.258 432 T C 0.711 175.344 174.700 -0.112 0.000 1.031 432 T CA -0.214 61.626 62.100 -0.434 0.000 0.925 432 T CB -0.036 68.585 68.868 -0.411 0.000 1.036 432 T HN 0.245 nan 8.240 nan 0.000 0.544 433 S N 1.070 116.805 115.700 0.058 0.000 2.488 433 S HA 0.191 4.661 4.470 0.000 0.000 0.278 433 S C 1.249 175.984 174.600 0.224 0.000 1.259 433 S CA -0.360 57.944 58.200 0.173 0.000 1.061 433 S CB 0.971 64.325 63.200 0.255 0.000 0.910 433 S HN 0.407 nan 8.310 nan 0.000 0.491 434 E N 3.042 123.319 120.200 0.128 0.000 2.058 434 E HA -0.142 4.208 4.350 0.000 0.000 0.194 434 E C 1.008 177.336 176.600 -0.452 0.000 0.997 434 E CA 1.843 58.198 56.400 -0.074 0.000 0.801 434 E CB 0.045 29.622 29.700 -0.205 0.000 0.746 434 E HN 0.833 nan 8.360 nan 0.000 0.450 435 H N -2.944 116.050 119.070 -0.127 0.000 3.058 435 H HA 0.155 4.712 4.556 0.000 0.000 0.266 435 H C -0.172 174.800 175.328 -0.594 0.000 1.135 435 H CA 0.102 55.885 56.048 -0.442 0.000 1.174 435 H CB 0.516 29.806 29.762 -0.786 0.000 1.581 435 H HN 0.192 nan 8.280 nan 0.000 0.553 436 Y N 1.593 122.065 120.300 0.285 0.000 2.634 436 Y HA 0.103 4.653 4.550 0.000 0.000 0.292 436 Y C 0.480 176.566 175.900 0.310 0.000 0.996 436 Y CA -1.144 57.145 58.100 0.315 0.000 1.165 436 Y CB -0.177 38.507 38.460 0.373 0.000 1.194 436 Y HN 0.150 nan 8.280 nan 0.000 0.585 437 N N -0.021 118.890 118.700 0.352 0.000 2.395 437 N HA 0.322 5.062 4.740 0.000 0.000 0.246 437 N C 1.281 176.930 175.510 0.231 0.000 1.246 437 N CA 1.061 54.292 53.050 0.302 0.000 0.879 437 N CB 0.792 39.481 38.487 0.337 0.000 1.098 437 N HN 0.456 nan 8.380 nan 0.000 0.444 438 G N -0.701 108.141 108.800 0.070 0.000 2.175 438 G HA2 -0.259 3.702 3.960 0.000 0.000 0.244 438 G HA3 -0.259 3.702 3.960 0.000 0.000 0.244 438 G C -0.613 173.788 174.900 -0.831 0.000 0.982 438 G CA 0.301 45.225 45.100 -0.292 0.000 0.641 438 G HN 0.639 nan 8.290 nan 0.000 0.527 439 Y N -1.563 118.620 120.300 -0.196 0.000 2.630 439 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 439 Y C 1.523 177.248 175.900 -0.292 0.000 1.051 439 Y CA -0.467 57.408 58.100 -0.375 0.000 1.121 439 Y CB 1.606 39.578 38.460 -0.815 0.000 1.299 439 Y HN -0.094 nan 8.280 nan 0.000 0.498 440 V N 0.993 120.876 119.914 -0.051 0.000 2.358 440 V HA -0.288 3.832 4.120 0.000 0.000 0.246 440 V C 2.244 178.378 176.094 0.068 0.000 1.047 440 V CA 2.417 64.713 62.300 -0.007 0.000 1.035 440 V CB -0.787 31.033 31.823 -0.004 0.000 0.658 440 V HN 0.911 nan 8.190 nan 0.000 0.452 441 H N -0.055 119.101 119.070 0.143 0.000 2.457 441 H HA -0.006 4.550 4.556 0.000 0.000 0.294 441 H C 2.346 177.798 175.328 0.207 0.000 1.064 441 H CA 1.503 57.609 56.048 0.097 0.000 1.330 441 H CB -0.686 29.017 29.762 -0.098 0.000 1.395 441 H HN 0.407 nan 8.280 nan 0.000 0.541 442 G N 0.984 109.799 108.800 0.026 0.000 2.408 442 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 442 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 442 G C 2.023 177.038 174.900 0.192 0.000 1.150 442 G CA 1.251 46.501 45.100 0.250 0.000 0.776 442 G HN 0.613 nan 8.290 nan 0.000 0.542 443 A N 0.203 123.101 122.820 0.130 0.000 1.877 443 A HA -0.052 4.268 4.320 0.000 0.000 0.216 443 A C 2.187 179.852 177.584 0.135 0.000 1.186 443 A CA 1.734 53.837 52.037 0.109 0.000 0.620 443 A CB -0.788 18.266 19.000 0.090 0.000 0.822 443 A HN 0.474 nan 8.150 nan 0.000 0.443 444 Y N 0.588 120.925 120.300 0.062 0.000 2.097 444 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 444 Y C 1.973 177.917 175.900 0.074 0.000 1.152 444 Y CA 2.125 60.263 58.100 0.063 0.000 1.136 444 Y CB -0.380 38.123 38.460 0.072 0.000 0.975 444 Y HN 0.210 nan 8.280 nan 0.000 0.498 445 L N -0.090 121.225 121.223 0.153 0.000 2.141 445 L HA -0.200 4.140 4.340 0.000 0.000 0.209 445 L C 2.746 179.633 176.870 0.028 0.000 1.094 445 L CA 1.476 56.362 54.840 0.075 0.000 0.763 445 L CB -0.835 41.400 42.059 0.292 0.000 0.908 445 L HN 0.406 nan 8.230 nan 0.000 0.437 446 S N -0.197 115.539 115.700 0.062 0.000 2.399 446 S HA -0.114 4.356 4.470 0.000 0.000 0.231 446 S C 2.097 176.669 174.600 -0.046 0.000 1.022 446 S CA 0.923 59.135 58.200 0.020 0.000 0.983 446 S CB -0.960 62.240 63.200 -0.000 0.000 0.803 446 S HN 0.422 nan 8.310 nan 0.000 0.480 447 G N 2.039 110.788 108.800 -0.085 0.000 2.421 447 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 447 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 447 G C 1.421 176.228 174.900 -0.155 0.000 1.171 447 G CA 1.022 46.048 45.100 -0.122 0.000 0.775 447 G HN 0.566 nan 8.290 nan 0.000 0.543 448 I N 1.018 121.466 120.570 -0.204 0.000 2.179 448 I HA -0.128 4.042 4.170 0.000 0.000 0.242 448 I C 2.300 178.357 176.117 -0.099 0.000 1.088 448 I CA 1.207 62.401 61.300 -0.178 0.000 1.357 448 I CB -0.191 37.687 38.000 -0.204 0.000 1.051 448 I HN 0.050 nan 8.210 nan 0.000 0.409 449 D N 0.533 120.903 120.400 -0.050 0.000 2.117 449 D HA -0.138 4.502 4.640 0.000 0.000 0.197 449 D C 2.390 178.680 176.300 -0.017 0.000 0.987 449 D CA 1.417 55.416 54.000 -0.002 0.000 0.829 449 D CB -0.238 40.593 40.800 0.051 0.000 0.961 449 D HN 0.207 nan 8.370 nan 0.000 0.460 450 S N 0.551 116.225 115.700 -0.043 0.000 2.368 450 S HA -0.075 4.395 4.470 0.000 0.000 0.224 450 S C 2.135 176.645 174.600 -0.150 0.000 1.029 450 S CA 0.954 59.121 58.200 -0.055 0.000 0.988 450 S CB -0.196 62.973 63.200 -0.052 0.000 0.838 450 S HN 0.365 nan 8.310 nan 0.000 0.462 451 A N 1.747 124.466 122.820 -0.168 0.000 1.908 451 A HA -0.172 4.148 4.320 0.000 0.000 0.218 451 A C 2.006 179.459 177.584 -0.218 0.000 1.181 451 A CA 1.563 53.465 52.037 -0.227 0.000 0.627 451 A CB -0.588 18.294 19.000 -0.196 0.000 0.818 451 A HN 0.539 nan 8.150 nan 0.000 0.445 452 E N -0.339 119.777 120.200 -0.140 0.000 2.110 452 E HA -0.144 4.206 4.350 0.000 0.000 0.193 452 E C 1.861 178.403 176.600 -0.098 0.000 0.988 452 E CA 1.189 57.526 56.400 -0.104 0.000 0.804 452 E CB -0.286 29.382 29.700 -0.053 0.000 0.745 452 E HN 0.723 nan 8.360 nan 0.000 0.458 453 I N 1.006 121.534 120.570 -0.071 0.000 2.226 453 I HA -0.230 3.940 4.170 0.000 0.000 0.245 453 I C 2.446 178.463 176.117 -0.167 0.000 1.100 453 I CA 0.490 61.785 61.300 -0.007 0.000 1.374 453 I CB -0.288 37.787 38.000 0.125 0.000 1.057 453 I HN 0.204 nan 8.210 nan 0.000 0.413 454 L N 1.332 122.277 121.223 -0.464 0.000 2.093 454 L HA -0.113 4.227 4.340 0.000 0.000 0.208 454 L C 2.220 178.794 176.870 -0.492 0.000 1.085 454 L CA 1.730 56.076 54.840 -0.822 0.000 0.755 454 L CB -0.842 40.450 42.059 -1.279 0.000 0.904 454 L HN 0.144 nan 8.230 nan 0.000 0.435 455 I N 0.288 120.667 120.570 -0.319 0.000 2.286 455 I HA -0.284 3.886 4.170 0.000 0.000 0.248 455 I C 2.130 178.164 176.117 -0.137 0.000 1.115 455 I CA 1.137 62.312 61.300 -0.208 0.000 1.392 455 I CB -0.594 37.316 38.000 -0.150 0.000 1.065 455 I HN 0.374 nan 8.210 nan 0.000 0.418 456 N N 0.423 119.061 118.700 -0.103 0.000 2.084 456 N HA -0.206 4.534 4.740 0.000 0.000 0.190 456 N C 1.960 177.453 175.510 -0.029 0.000 1.030 456 N CA 1.540 54.564 53.050 -0.043 0.000 0.849 456 N CB -0.816 37.668 38.487 -0.004 0.000 1.012 456 N HN 0.438 nan 8.380 nan 0.000 0.423 457 c N 0.919 119.491 118.600 -0.046 0.000 2.436 457 c HA 0.082 4.652 4.570 0.000 0.000 0.277 457 c C 2.783 176.872 174.090 -0.001 0.000 1.241 457 c CA 1.331 57.664 56.329 0.006 0.000 1.721 457 c CB -1.229 41.303 42.510 0.036 0.000 2.043 457 c HN 0.465 nan 8.230 nan 0.000 0.472 458 A N -0.792 121.964 122.820 -0.107 0.000 1.898 458 A HA -0.172 4.148 4.320 0.000 0.000 0.216 458 A C 2.132 179.724 177.584 0.014 0.000 1.181 458 A CA 1.875 53.904 52.037 -0.014 0.000 0.620 458 A CB -0.597 18.337 19.000 -0.110 0.000 0.819 458 A HN 0.842 nan 8.150 nan 0.000 0.442 459 Q N -1.351 118.434 119.800 -0.026 0.000 2.324 459 Q HA 0.097 4.437 4.340 0.000 0.000 0.207 459 Q C 1.103 177.104 176.000 0.001 0.000 0.928 459 Q CA 0.715 56.513 55.803 -0.009 0.000 0.890 459 Q CB 0.240 28.962 28.738 -0.026 0.000 1.001 459 Q HN 0.551 nan 8.270 nan 0.000 0.517 460 K N 0.490 120.888 120.400 -0.002 0.000 2.397 460 K HA 0.139 4.459 4.320 0.000 0.000 0.202 460 K C -0.358 176.254 176.600 0.021 0.000 1.022 460 K CA -0.001 56.291 56.287 0.007 0.000 1.141 460 K CB 0.545 33.047 32.500 0.002 0.000 0.857 460 K HN 0.006 nan 8.250 nan 0.000 0.514 461 K N 0.507 120.925 120.400 0.031 0.000 3.020 461 K HA -0.175 4.145 4.320 0.000 0.000 0.266 461 K C -0.427 176.201 176.600 0.048 0.000 1.067 461 K CA 0.691 57.006 56.287 0.047 0.000 0.780 461 K CB -0.973 31.553 32.500 0.045 0.000 1.220 461 K HN 0.159 nan 8.250 nan 0.000 0.483 462 M N 0.478 120.104 119.600 0.043 0.000 2.152 462 M HA 0.115 4.595 4.480 0.000 0.000 0.354 462 M C 0.596 176.941 176.300 0.075 0.000 1.173 462 M CA -0.306 55.024 55.300 0.051 0.000 1.110 462 M CB 0.332 32.955 32.600 0.038 0.000 1.366 462 M HN 0.134 nan 8.290 nan 0.000 0.415 463 c N 1.230 119.885 118.600 0.091 0.000 2.906 463 c HA 0.192 4.762 4.570 0.000 0.000 0.274 463 c C 1.077 175.245 174.090 0.130 0.000 1.257 463 c CA -0.329 56.074 56.329 0.123 0.000 1.695 463 c CB -0.519 42.069 42.510 0.130 0.000 1.958 463 c HN 0.613 nan 8.230 nan 0.000 0.619 464 K N 0.261 120.729 120.400 0.114 0.000 2.205 464 K HA 0.203 4.523 4.320 0.000 0.000 0.279 464 K C 0.352 177.060 176.600 0.180 0.000 1.027 464 K CA -0.275 56.085 56.287 0.121 0.000 0.932 464 K CB 1.077 33.625 32.500 0.080 0.000 1.032 464 K HN 0.280 nan 8.250 nan 0.000 0.466 465 Y N 2.400 122.730 120.300 0.050 0.000 2.159 465 Y HA -0.049 4.501 4.550 0.000 0.000 0.285 465 Y C 0.470 176.521 175.900 0.252 0.000 1.106 465 Y CA 1.473 59.611 58.100 0.063 0.000 1.095 465 Y CB 0.369 38.793 38.460 -0.060 0.000 1.015 465 Y HN 0.605 nan 8.280 nan 0.000 0.491 466 H N 0.000 118.921 119.070 -0.248 0.000 2.539 466 H HA 0.000 4.556 4.556 0.000 0.000 0.296 466 H CA 0.000 55.857 56.048 -0.318 0.000 1.023 466 H CB 0.000 29.518 29.762 -0.407 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496