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 1h83_1_C 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 0.000 177.339 177.300 0.065 0.000 1.155 5 P CA 0.000 63.150 63.100 0.083 0.000 0.800 5 P CB 0.000 31.796 31.700 0.160 0.000 0.726 6 R N 0.997 121.541 120.500 0.073 0.000 2.297 6 R HA 0.637 4.977 4.340 0.001 0.000 0.308 6 R C -0.999 175.347 176.300 0.077 0.000 1.029 6 R CA -0.451 55.679 56.100 0.049 0.000 0.929 6 R CB 0.940 31.262 30.300 0.036 0.000 1.046 6 R HN 0.273 nan 8.270 nan 0.000 0.461 7 V N 6.598 126.535 119.914 0.038 0.000 2.531 7 V HA 0.391 4.512 4.120 0.001 0.000 0.301 7 V C -0.082 176.006 176.094 -0.010 0.000 1.034 7 V CA -0.752 61.568 62.300 0.034 0.000 0.865 7 V CB 1.892 33.698 31.823 -0.027 0.000 0.995 7 V HN 0.726 nan 8.190 nan 0.000 0.424 8 I N 4.446 125.009 120.570 -0.012 0.000 2.353 8 I HA 0.436 4.606 4.170 0.001 0.000 0.293 8 I C -0.524 175.554 176.117 -0.064 0.000 0.992 8 I CA -0.665 60.601 61.300 -0.057 0.000 1.268 8 I CB 1.880 39.843 38.000 -0.062 0.000 1.387 8 I HN 0.284 nan 8.210 nan 0.000 0.478 9 V N 7.438 127.303 119.914 -0.081 0.000 2.357 9 V HA 0.241 4.361 4.120 0.001 0.000 0.284 9 V C 0.041 176.082 176.094 -0.088 0.000 1.018 9 V CA -0.706 61.550 62.300 -0.075 0.000 0.841 9 V CB 1.726 33.512 31.823 -0.062 0.000 0.991 9 V HN 0.366 nan 8.190 nan 0.000 0.437 10 V N 4.872 124.739 119.914 -0.079 0.000 2.389 10 V HA 0.775 4.895 4.120 0.001 0.000 0.264 10 V C 0.741 176.793 176.094 -0.070 0.000 1.049 10 V CA 0.578 62.826 62.300 -0.087 0.000 0.932 10 V CB 0.380 32.159 31.823 -0.074 0.000 1.011 10 V HN 1.278 nan 8.190 nan 0.000 0.475 11 G N 4.242 112.985 108.800 -0.096 0.000 3.067 11 G HA2 0.288 4.249 3.960 0.001 0.000 0.686 11 G HA3 0.288 4.249 3.960 0.001 0.000 0.686 11 G C -0.219 174.644 174.900 -0.061 0.000 1.119 11 G CA -0.316 44.733 45.100 -0.085 0.000 0.790 11 G HN 1.489 nan 8.290 nan 0.000 0.605 12 A N 1.579 124.357 122.820 -0.070 0.000 2.965 12 A HA 0.794 5.114 4.320 0.001 0.000 0.304 12 A C 1.278 178.852 177.584 -0.018 0.000 1.214 12 A CA 1.074 53.079 52.037 -0.054 0.000 0.977 12 A CB -0.191 18.753 19.000 -0.093 0.000 1.127 12 A HN 2.149 nan 8.150 nan 0.000 0.572 13 G N -1.224 107.593 108.800 0.029 0.000 2.535 13 G HA2 0.375 4.336 3.960 0.001 0.000 0.282 13 G HA3 0.375 4.336 3.960 0.001 0.000 0.282 13 G C 0.885 175.824 174.900 0.065 0.000 1.350 13 G CA 0.101 45.248 45.100 0.079 0.000 1.039 13 G HN 0.292 nan 8.290 nan 0.000 0.509 14 M N 0.646 120.294 119.600 0.080 0.000 2.080 14 M HA -0.153 4.327 4.480 0.001 0.000 0.260 14 M C 2.645 179.001 176.300 0.094 0.000 1.068 14 M CA 2.732 58.088 55.300 0.094 0.000 1.109 14 M CB -0.722 31.936 32.600 0.096 0.000 1.342 14 M HN 0.568 nan 8.290 nan 0.000 0.405 15 S N -0.967 114.778 115.700 0.075 0.000 2.387 15 S HA 0.037 4.507 4.470 0.001 0.000 0.226 15 S C 2.192 176.800 174.600 0.014 0.000 1.026 15 S CA 0.922 59.145 58.200 0.039 0.000 0.972 15 S CB -1.699 61.519 63.200 0.031 0.000 0.814 15 S HN 0.591 nan 8.310 nan 0.000 0.477 16 G N 2.313 111.127 108.800 0.024 0.000 2.421 16 G HA2 -0.059 3.902 3.960 0.001 0.000 0.216 16 G HA3 -0.059 3.902 3.960 0.001 0.000 0.216 16 G C 1.396 176.306 174.900 0.017 0.000 1.171 16 G CA 0.971 46.074 45.100 0.004 0.000 0.775 16 G HN 0.466 nan 8.290 nan 0.000 0.543 17 I N 1.250 121.850 120.570 0.049 0.000 2.315 17 I HA -0.097 4.074 4.170 0.001 0.000 0.248 17 I C 2.906 179.089 176.117 0.110 0.000 1.117 17 I CA 1.459 62.830 61.300 0.118 0.000 1.404 17 I CB -0.937 37.122 38.000 0.098 0.000 1.071 17 I HN 0.271 nan 8.210 nan 0.000 0.419 18 S N 0.779 116.511 115.700 0.053 0.000 2.368 18 S HA -0.101 4.369 4.470 0.001 0.000 0.224 18 S C 2.255 176.772 174.600 -0.138 0.000 1.029 18 S CA 1.380 59.561 58.200 -0.032 0.000 0.988 18 S CB -0.077 63.076 63.200 -0.078 0.000 0.838 18 S HN 0.446 nan 8.310 nan 0.000 0.462 19 A N 1.492 124.242 122.820 -0.116 0.000 1.877 19 A HA 0.208 4.528 4.320 0.001 0.000 0.216 19 A C 2.498 179.965 177.584 -0.195 0.000 1.186 19 A CA 1.869 53.817 52.037 -0.148 0.000 0.620 19 A CB -1.479 17.455 19.000 -0.110 0.000 0.822 19 A HN 0.791 nan 8.150 nan 0.000 0.443 20 A N -0.144 122.575 122.820 -0.168 0.000 1.972 20 A HA -0.180 4.141 4.320 0.001 0.000 0.219 20 A C 2.111 179.327 177.584 -0.613 0.000 1.169 20 A CA 2.100 53.992 52.037 -0.242 0.000 0.635 20 A CB -0.455 18.520 19.000 -0.042 0.000 0.810 20 A HN 0.613 nan 8.150 nan 0.000 0.446 21 K N -0.597 119.362 120.400 -0.734 0.000 2.057 21 K HA -0.197 4.123 4.320 0.001 0.000 0.207 21 K C 2.217 178.499 176.600 -0.530 0.000 1.049 21 K CA 1.633 57.291 56.287 -1.049 0.000 0.931 21 K CB -0.144 32.095 32.500 -0.436 0.000 0.714 21 K HN 0.266 nan 8.250 nan 0.000 0.440 22 R N 0.955 121.252 120.500 -0.339 0.000 2.115 22 R HA 0.022 4.362 4.340 0.001 0.000 0.230 22 R C 2.008 178.171 176.300 -0.229 0.000 1.111 22 R CA 1.183 57.139 56.100 -0.239 0.000 0.976 22 R CB -0.453 29.726 30.300 -0.201 0.000 0.870 22 R HN 0.286 nan 8.270 nan 0.000 0.445 23 L N -0.393 120.677 121.223 -0.256 0.000 2.017 23 L HA -0.140 4.200 4.340 0.001 0.000 0.208 23 L C 2.457 179.209 176.870 -0.198 0.000 1.073 23 L CA 1.758 56.469 54.840 -0.215 0.000 0.745 23 L CB -0.722 41.213 42.059 -0.207 0.000 0.894 23 L HN 0.306 nan 8.230 nan 0.000 0.432 24 S N -0.084 115.459 115.700 -0.262 0.000 2.383 24 S HA -0.236 4.234 4.470 0.001 0.000 0.229 24 S C 1.778 176.291 174.600 -0.145 0.000 1.030 24 S CA 1.669 59.749 58.200 -0.200 0.000 1.002 24 S CB -0.193 62.840 63.200 -0.280 0.000 0.829 24 S HN 0.460 nan 8.310 nan 0.000 0.467 25 E N 0.461 120.560 120.200 -0.168 0.000 2.268 25 E HA 0.035 4.385 4.350 0.001 0.000 0.195 25 E C 1.918 178.466 176.600 -0.087 0.000 0.995 25 E CA 0.803 57.139 56.400 -0.107 0.000 0.836 25 E CB -0.180 29.459 29.700 -0.103 0.000 0.763 25 E HN 0.635 nan 8.360 nan 0.000 0.491 26 A N 0.103 122.862 122.820 -0.103 0.000 2.251 26 A HA 0.312 4.632 4.320 0.001 0.000 0.209 26 A C 1.687 179.228 177.584 -0.072 0.000 1.187 26 A CA 0.706 52.691 52.037 -0.086 0.000 0.823 26 A CB -0.106 18.830 19.000 -0.106 0.000 0.846 26 A HN 0.313 nan 8.150 nan 0.000 0.486 27 G N -0.972 107.786 108.800 -0.071 0.000 2.176 27 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 27 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 27 G C 0.105 174.972 174.900 -0.055 0.000 0.986 27 G CA 0.093 45.163 45.100 -0.052 0.000 0.643 27 G HN 0.436 nan 8.290 nan 0.000 0.522 28 I N 2.843 123.367 120.570 -0.077 0.000 2.278 28 I HA 0.309 4.480 4.170 0.001 0.000 0.296 28 I C 1.696 177.775 176.117 -0.064 0.000 1.121 28 I CA 0.639 61.896 61.300 -0.072 0.000 1.267 28 I CB 1.030 38.969 38.000 -0.102 0.000 1.447 28 I HN 0.256 nan 8.210 nan 0.000 0.509 29 T N -0.763 113.770 114.554 -0.035 0.000 3.023 29 T HA 0.049 4.400 4.350 0.001 0.000 0.253 29 T C 0.745 175.443 174.700 -0.003 0.000 1.038 29 T CA -0.244 61.847 62.100 -0.015 0.000 0.962 29 T CB -0.044 68.824 68.868 0.000 0.000 1.018 29 T HN 0.346 nan 8.240 nan 0.000 0.521 30 D N 1.960 122.356 120.400 -0.006 0.000 2.551 30 D HA 0.290 4.931 4.640 0.001 0.000 0.223 30 D C -0.455 175.843 176.300 -0.003 0.000 1.144 30 D CA -0.316 53.685 54.000 0.002 0.000 1.025 30 D CB -0.650 40.155 40.800 0.008 0.000 1.085 30 D HN 0.454 nan 8.370 nan 0.000 0.506 31 L N 2.241 123.461 121.223 -0.004 0.000 2.330 31 L HA 0.567 4.907 4.340 0.001 0.000 0.271 31 L C -0.611 176.245 176.870 -0.023 0.000 1.013 31 L CA -1.319 53.513 54.840 -0.014 0.000 0.816 31 L CB 2.013 44.068 42.059 -0.006 0.000 1.287 31 L HN 0.118 nan 8.230 nan 0.000 0.435 32 L N 3.447 124.639 121.223 -0.051 0.000 2.457 32 L HA 0.538 4.879 4.340 0.001 0.000 0.266 32 L C -1.068 175.729 176.870 -0.122 0.000 0.979 32 L CA 0.031 54.812 54.840 -0.098 0.000 0.857 32 L CB 1.318 43.289 42.059 -0.146 0.000 1.213 32 L HN 0.383 nan 8.230 nan 0.000 0.418 33 I N 6.113 126.620 120.570 -0.105 0.000 2.304 33 I HA 0.323 4.493 4.170 0.001 0.000 0.291 33 I C -0.598 175.428 176.117 -0.153 0.000 1.018 33 I CA -0.384 60.853 61.300 -0.106 0.000 1.260 33 I CB 1.015 38.980 38.000 -0.060 0.000 1.390 33 I HN 0.460 nan 8.210 nan 0.000 0.475 34 L N 6.430 127.545 121.223 -0.181 0.000 2.280 34 L HA 0.441 4.781 4.340 0.001 0.000 0.287 34 L C -0.187 176.573 176.870 -0.184 0.000 1.023 34 L CA -0.489 54.226 54.840 -0.208 0.000 0.819 34 L CB 1.225 43.133 42.059 -0.253 0.000 1.212 34 L HN 0.514 nan 8.230 nan 0.000 0.420 35 E N 2.348 122.434 120.200 -0.190 0.000 2.158 35 E HA 0.499 4.850 4.350 0.001 0.000 0.271 35 E C 0.367 176.786 176.600 -0.301 0.000 0.911 35 E CA -0.292 55.971 56.400 -0.228 0.000 0.767 35 E CB 2.060 31.638 29.700 -0.204 0.000 1.120 35 E HN 0.560 nan 8.360 nan 0.000 0.405 36 A N 3.546 126.100 122.820 -0.442 0.000 1.902 36 A HA -0.026 4.294 4.320 0.001 0.000 0.217 36 A C 1.335 178.544 177.584 -0.625 0.000 1.181 36 A CA 1.815 53.442 52.037 -0.683 0.000 0.623 36 A CB -1.036 17.156 19.000 -1.346 0.000 0.818 36 A HN 0.741 nan 8.150 nan 0.000 0.443 37 T N -1.914 112.316 114.554 -0.539 0.000 2.833 37 T HA 0.342 4.692 4.350 0.001 0.000 0.292 37 T C 0.367 174.914 174.700 -0.254 0.000 1.031 37 T CA 0.215 62.104 62.100 -0.352 0.000 0.937 37 T CB 0.606 69.224 68.868 -0.417 0.000 1.256 37 T HN 0.325 nan 8.240 nan 0.000 0.551 38 D N -0.612 119.719 120.400 -0.115 0.000 2.336 38 D HA 0.076 4.716 4.640 0.001 0.000 0.228 38 D C 0.595 176.936 176.300 0.068 0.000 1.120 38 D CA -0.255 53.747 54.000 0.005 0.000 0.839 38 D CB -0.639 40.223 40.800 0.104 0.000 0.932 38 D HN 0.857 nan 8.370 nan 0.000 0.509 39 H N -1.596 117.484 119.070 0.016 0.000 2.967 39 H HA 0.374 4.930 4.556 0.001 0.000 0.318 39 H C -0.447 174.884 175.328 0.004 0.000 1.375 39 H CA -1.153 54.930 56.048 0.058 0.000 1.132 39 H CB 0.537 30.385 29.762 0.143 0.000 1.848 39 H HN 0.008 nan 8.280 nan 0.000 0.524 40 I N -2.352 118.261 120.570 0.072 0.000 2.918 40 I HA 0.660 4.830 4.170 0.001 0.000 0.316 40 I C 1.045 177.231 176.117 0.115 0.000 1.001 40 I CA 0.112 61.374 61.300 -0.063 0.000 1.142 40 I CB 1.491 39.327 38.000 -0.272 0.000 1.356 40 I HN 0.965 nan 8.210 nan 0.000 0.524 41 G N 1.116 109.956 108.800 0.066 0.000 2.307 41 G HA2 -0.047 3.914 3.960 0.001 0.000 0.210 41 G HA3 -0.047 3.914 3.960 0.001 0.000 0.210 41 G C 0.997 176.030 174.900 0.222 0.000 1.005 41 G CA 0.182 45.381 45.100 0.164 0.000 0.634 41 G HN 2.007 nan 8.290 nan 0.000 0.496 42 G N 0.666 109.632 108.800 0.277 0.000 2.665 42 G HA2 -0.432 3.529 3.960 0.001 0.000 0.326 42 G HA3 -0.432 3.529 3.960 0.001 0.000 0.326 42 G C 1.008 176.109 174.900 0.336 0.000 1.231 42 G CA 1.611 46.946 45.100 0.392 0.000 0.992 42 G HN 1.180 nan 8.290 nan 0.000 0.549 43 R N 0.351 120.970 120.500 0.199 0.000 2.357 43 R HA 0.198 4.538 4.340 0.001 0.000 0.202 43 R C 0.852 177.181 176.300 0.049 0.000 1.047 43 R CA 0.558 56.622 56.100 -0.060 0.000 1.034 43 R CB -0.152 30.017 30.300 -0.218 0.000 0.875 43 R HN 0.427 nan 8.270 nan 0.000 0.473 44 M N 0.270 119.958 119.600 0.145 0.000 2.103 44 M HA 0.183 4.663 4.480 0.001 0.000 0.350 44 M C -1.088 175.401 176.300 0.314 0.000 1.100 44 M CA -0.347 55.026 55.300 0.123 0.000 1.042 44 M CB 1.323 33.899 32.600 -0.041 0.000 1.368 44 M HN -0.083 nan 8.290 nan 0.000 0.404 45 H N 2.852 122.046 119.070 0.208 0.000 3.083 45 H HA 0.379 4.935 4.556 0.001 0.000 0.339 45 H C -1.381 174.030 175.328 0.138 0.000 1.020 45 H CA -0.936 55.221 56.048 0.181 0.000 1.360 45 H CB 1.405 31.303 29.762 0.226 0.000 1.811 45 H HN 0.587 nan 8.280 nan 0.000 0.493 46 K N 2.560 122.701 120.400 -0.431 0.000 2.132 46 K HA 0.711 5.032 4.320 0.001 0.000 0.241 46 K C -0.803 175.535 176.600 -0.437 0.000 1.000 46 K CA -0.779 55.324 56.287 -0.307 0.000 0.911 46 K CB 2.090 34.479 32.500 -0.184 0.000 1.093 46 K HN 0.430 nan 8.250 nan 0.000 0.460 47 T N -0.214 114.180 114.554 -0.266 0.000 2.889 47 T HA 0.159 4.510 4.350 0.001 0.000 0.315 47 T C -1.612 172.990 174.700 -0.163 0.000 1.291 47 T CA -0.909 61.065 62.100 -0.210 0.000 1.028 47 T CB 1.267 70.044 68.868 -0.150 0.000 1.235 47 T HN 0.755 nan 8.240 nan 0.000 0.491 48 N N 2.681 121.315 118.700 -0.110 0.000 2.497 48 N HA 0.359 5.100 4.740 0.001 0.000 0.271 48 N C -1.442 174.057 175.510 -0.019 0.000 1.142 48 N CA 0.103 53.098 53.050 -0.091 0.000 0.965 48 N CB 0.438 38.879 38.487 -0.076 0.000 1.077 48 N HN 0.502 nan 8.380 nan 0.000 0.462 49 F N 2.921 122.724 119.950 -0.246 0.000 2.588 49 F HA 0.460 4.987 4.527 0.001 0.000 0.314 49 F C 0.077 175.756 175.800 -0.201 0.000 1.134 49 F CA -0.168 57.697 58.000 -0.224 0.000 0.961 49 F CB 1.071 39.878 39.000 -0.322 0.000 1.239 49 F HN 0.655 nan 8.300 nan 0.000 0.448 50 A N 3.722 126.088 122.820 -0.757 0.000 2.745 50 A HA 0.151 4.472 4.320 0.001 0.000 0.296 50 A C 1.600 179.007 177.584 -0.296 0.000 1.500 50 A CA 1.500 53.171 52.037 -0.610 0.000 0.766 50 A CB -2.266 16.302 19.000 -0.719 0.000 1.030 50 A HN 2.794 nan 8.150 nan 0.000 0.489 51 G N -2.071 106.595 108.800 -0.223 0.000 2.179 51 G HA2 -0.118 3.842 3.960 0.001 0.000 0.257 51 G HA3 -0.118 3.842 3.960 0.001 0.000 0.257 51 G C 0.260 175.074 174.900 -0.143 0.000 1.010 51 G CA 1.062 46.074 45.100 -0.148 0.000 0.736 51 G HN 2.511 nan 8.290 nan 0.000 0.513 52 I N -4.341 116.117 120.570 -0.187 0.000 2.969 52 I HA 0.634 4.805 4.170 0.001 0.000 0.307 52 I C -0.861 175.112 176.117 -0.240 0.000 1.149 52 I CA -1.679 59.486 61.300 -0.226 0.000 1.008 52 I CB 1.852 39.615 38.000 -0.396 0.000 1.232 52 I HN -0.170 nan 8.210 nan 0.000 0.435 53 N N 3.196 121.765 118.700 -0.219 0.000 2.419 53 N HA 0.532 5.273 4.740 0.001 0.000 0.264 53 N C -0.483 174.860 175.510 -0.278 0.000 1.031 53 N CA -0.268 52.661 53.050 -0.202 0.000 0.951 53 N CB 1.888 40.300 38.487 -0.126 0.000 1.101 53 N HN 0.607 nan 8.380 nan 0.000 0.488 54 V N -0.701 119.006 119.914 -0.344 0.000 3.019 54 V HA 0.581 4.702 4.120 0.001 0.000 0.317 54 V C 0.017 175.968 176.094 -0.238 0.000 1.094 54 V CA -0.968 61.086 62.300 -0.411 0.000 1.000 54 V CB 2.246 33.495 31.823 -0.956 0.000 1.060 54 V HN 0.315 nan 8.190 nan 0.000 0.443 55 E N 1.886 122.055 120.200 -0.053 0.000 2.194 55 E HA 0.385 4.736 4.350 0.001 0.000 0.284 55 E C 0.435 177.183 176.600 0.246 0.000 1.035 55 E CA -0.135 56.323 56.400 0.098 0.000 0.836 55 E CB 1.831 31.616 29.700 0.141 0.000 1.070 55 E HN 0.711 nan 8.360 nan 0.000 0.401 56 L N 1.397 122.779 121.223 0.265 0.000 2.418 56 L HA 0.076 4.416 4.340 0.001 0.000 0.218 56 L C 1.379 178.684 176.870 0.726 0.000 1.125 56 L CA 0.799 55.913 54.840 0.456 0.000 0.835 56 L CB 0.073 42.349 42.059 0.362 0.000 0.953 56 L HN 0.514 nan 8.230 nan 0.000 0.454 57 G N -1.018 108.115 108.800 0.555 0.000 3.392 57 G HA2 0.572 4.533 3.960 0.001 0.000 0.185 57 G HA3 0.572 4.533 3.960 0.001 0.000 0.185 57 G C -0.496 174.555 174.900 0.251 0.000 1.206 57 G CA 0.148 45.443 45.100 0.324 0.000 0.776 57 G HN 0.111 nan 8.290 nan 0.000 0.697 58 A N -0.587 122.325 122.820 0.152 0.000 2.555 58 A HA 0.356 4.676 4.320 0.001 0.000 0.233 58 A C 0.624 178.440 177.584 0.387 0.000 1.060 58 A CA 1.170 53.343 52.037 0.226 0.000 0.759 58 A CB -0.009 19.031 19.000 0.068 0.000 0.995 58 A HN 0.741 nan 8.150 nan 0.000 0.506 59 N N -0.496 118.428 118.700 0.373 0.000 2.104 59 N HA 0.114 4.854 4.740 0.001 0.000 0.227 59 N C -0.614 174.678 175.510 -0.362 0.000 1.321 59 N CA -0.299 52.687 53.050 -0.107 0.000 0.877 59 N CB 0.335 38.517 38.487 -0.508 0.000 1.117 59 N HN 0.753 nan 8.380 nan 0.000 0.486 60 W N 1.616 122.969 121.300 0.088 0.000 2.706 60 W HA 0.532 5.192 4.660 0.001 0.000 0.346 60 W C -0.671 175.971 176.519 0.205 0.000 1.071 60 W CA -0.533 56.872 57.345 0.100 0.000 1.206 60 W CB 1.450 31.043 29.460 0.221 0.000 1.413 60 W HN -0.405 nan 8.180 nan 0.000 0.542 61 V N 2.594 122.767 119.914 0.433 0.000 2.348 61 V HA 0.124 4.244 4.120 0.001 0.000 0.270 61 V C 0.015 176.328 176.094 0.364 0.000 1.037 61 V CA -0.395 62.155 62.300 0.417 0.000 0.872 61 V CB 0.762 32.828 31.823 0.406 0.000 1.002 61 V HN 0.370 nan 8.190 nan 0.000 0.464 62 E N 3.473 123.856 120.200 0.305 0.000 2.156 62 E HA 0.600 4.951 4.350 0.001 0.000 0.279 62 E C 0.463 177.000 176.600 -0.105 0.000 0.965 62 E CA -0.192 56.310 56.400 0.170 0.000 0.789 62 E CB 1.773 31.574 29.700 0.168 0.000 1.098 62 E HN 0.963 nan 8.360 nan 0.000 0.397 63 G N 1.461 110.252 108.800 -0.015 0.000 2.830 63 G HA2 -0.097 3.864 3.960 0.001 0.000 0.298 63 G HA3 -0.097 3.864 3.960 0.001 0.000 0.298 63 G C -0.702 174.134 174.900 -0.108 0.000 1.031 63 G CA -0.585 44.465 45.100 -0.083 0.000 1.179 63 G HN 0.353 nan 8.290 nan 0.000 0.527 64 V N 2.621 122.497 119.914 -0.065 0.000 3.087 64 V HA 0.743 4.863 4.120 0.001 0.000 0.306 64 V C 0.683 176.714 176.094 -0.104 0.000 1.187 64 V CA -0.282 61.864 62.300 -0.257 0.000 0.999 64 V CB 2.056 33.532 31.823 -0.579 0.000 1.049 64 V HN 0.993 nan 8.190 nan 0.000 0.431 65 N N 0.427 119.050 118.700 -0.128 0.000 2.948 65 N HA -0.132 4.609 4.740 0.001 0.000 0.239 65 N C 0.381 175.903 175.510 0.019 0.000 0.954 65 N CA 1.271 54.304 53.050 -0.028 0.000 0.941 65 N CB -0.977 37.518 38.487 0.013 0.000 1.101 65 N HN 1.069 nan 8.380 nan 0.000 0.579 66 G N -0.631 108.191 108.800 0.035 0.000 2.543 66 G HA2 0.524 4.485 3.960 0.001 0.000 0.267 66 G HA3 0.524 4.485 3.960 0.001 0.000 0.267 66 G C 1.162 176.095 174.900 0.054 0.000 1.406 66 G CA 0.189 45.320 45.100 0.052 0.000 1.048 66 G HN 0.147 nan 8.290 nan 0.000 0.548 67 G N -1.219 107.606 108.800 0.043 0.000 2.443 67 G HA2 0.084 4.044 3.960 0.001 0.000 0.219 67 G HA3 0.084 4.044 3.960 0.001 0.000 0.219 67 G C 0.750 175.687 174.900 0.061 0.000 1.131 67 G CA 0.588 45.710 45.100 0.036 0.000 0.775 67 G HN 0.459 nan 8.290 nan 0.000 0.547 68 K N -0.783 119.682 120.400 0.108 0.000 2.340 68 K HA 0.528 4.848 4.320 0.001 0.000 0.244 68 K C -1.129 175.638 176.600 0.278 0.000 0.973 68 K CA -1.108 55.286 56.287 0.179 0.000 0.828 68 K CB 2.215 34.829 32.500 0.190 0.000 1.226 68 K HN 0.033 nan 8.250 nan 0.000 0.437 69 M N 2.702 122.417 119.600 0.193 0.000 2.162 69 M HA 0.132 4.612 4.480 0.001 0.000 0.356 69 M C -0.366 175.833 176.300 -0.169 0.000 1.303 69 M CA -0.303 55.038 55.300 0.069 0.000 1.116 69 M CB 0.370 33.002 32.600 0.052 0.000 1.632 69 M HN 0.427 nan 8.290 nan 0.000 0.469 70 N N 7.016 125.410 118.700 -0.511 0.000 2.475 70 N HA 0.176 4.916 4.740 0.001 0.000 0.267 70 N C -2.045 173.149 175.510 -0.528 0.000 1.169 70 N CA -1.584 50.721 53.050 -1.242 0.000 0.947 70 N CB 1.006 38.881 38.487 -1.020 0.000 1.061 70 N HN 0.473 nan 8.380 nan 0.000 0.466 71 P HA -0.124 nan 4.420 nan 0.000 0.222 71 P C 1.332 178.472 177.300 -0.267 0.000 1.147 71 P CA 0.805 63.771 63.100 -0.223 0.000 0.790 71 P CB 0.413 32.067 31.700 -0.076 0.000 0.780 72 I N -1.728 118.691 120.570 -0.252 0.000 2.617 72 I HA -0.115 4.056 4.170 0.001 0.000 0.256 72 I C 2.522 178.615 176.117 -0.041 0.000 1.167 72 I CA 0.565 61.773 61.300 -0.154 0.000 1.469 72 I CB -1.508 36.499 38.000 0.012 0.000 1.098 72 I HN 0.116 nan 8.210 nan 0.000 0.436 73 W N 3.710 124.879 121.300 -0.219 0.000 2.335 73 W HA -0.185 4.475 4.660 0.001 0.000 0.311 73 W C -0.798 175.617 176.519 -0.173 0.000 1.213 73 W CA 1.638 58.868 57.345 -0.193 0.000 1.274 73 W CB -1.309 28.014 29.460 -0.227 0.000 1.148 73 W HN 0.069 nan 8.180 nan 0.000 0.498 74 P HA -0.176 nan 4.420 nan 0.000 0.218 74 P C 1.607 178.677 177.300 -0.383 0.000 1.149 74 P CA 2.029 64.900 63.100 -0.382 0.000 0.817 74 P CB -0.303 31.288 31.700 -0.182 0.000 0.785 75 I N -1.603 118.788 120.570 -0.299 0.000 2.252 75 I HA -0.178 3.993 4.170 0.001 0.000 0.245 75 I C 2.184 178.090 176.117 -0.350 0.000 1.102 75 I CA 1.209 62.324 61.300 -0.309 0.000 1.385 75 I CB -0.738 37.133 38.000 -0.215 0.000 1.064 75 I HN -0.169 nan 8.210 nan 0.000 0.414 76 V N 0.992 120.697 119.914 -0.347 0.000 2.283 76 V HA -0.246 3.875 4.120 0.001 0.000 0.243 76 V C 2.106 177.877 176.094 -0.538 0.000 1.039 76 V CA 2.213 64.299 62.300 -0.356 0.000 1.016 76 V CB -0.679 30.988 31.823 -0.260 0.000 0.650 76 V HN 0.427 nan 8.190 nan 0.000 0.449 77 N N -1.135 117.003 118.700 -0.937 0.000 2.446 77 N HA -0.038 4.703 4.740 0.001 0.000 0.179 77 N C 1.661 176.826 175.510 -0.575 0.000 1.054 77 N CA 1.201 53.671 53.050 -0.967 0.000 0.905 77 N CB 0.352 37.818 38.487 -1.701 0.000 0.973 77 N HN 0.369 nan 8.380 nan 0.000 0.448 78 S N -2.439 112.965 115.700 -0.493 0.000 3.056 78 S HA 0.112 4.583 4.470 0.001 0.000 0.255 78 S C 1.548 175.988 174.600 -0.266 0.000 1.079 78 S CA 0.113 58.120 58.200 -0.322 0.000 0.810 78 S CB -0.034 63.003 63.200 -0.272 0.000 0.810 78 S HN 0.227 nan 8.310 nan 0.000 0.477 79 T N 3.138 117.509 114.554 -0.305 0.000 2.737 79 T HA 0.135 4.485 4.350 0.001 0.000 0.265 79 T C 1.577 176.098 174.700 -0.300 0.000 1.038 79 T CA 1.082 62.999 62.100 -0.306 0.000 1.144 79 T CB -0.265 68.327 68.868 -0.459 0.000 0.866 79 T HN 0.182 nan 8.240 nan 0.000 0.434 80 L N -0.176 120.853 121.223 -0.323 0.000 2.513 80 L HA 0.281 4.621 4.340 0.001 0.000 0.222 80 L C 0.520 177.281 176.870 -0.182 0.000 1.096 80 L CA 0.073 54.771 54.840 -0.237 0.000 0.857 80 L CB -0.240 41.691 42.059 -0.214 0.000 1.026 80 L HN 0.159 nan 8.230 nan 0.000 0.469 81 K N 1.471 121.738 120.400 -0.221 0.000 3.244 81 K HA -0.162 4.158 4.320 0.001 0.000 0.270 81 K C -0.409 176.099 176.600 -0.153 0.000 1.016 81 K CA 0.239 56.409 56.287 -0.195 0.000 0.754 81 K CB -1.763 30.650 32.500 -0.145 0.000 1.326 81 K HN 0.281 nan 8.250 nan 0.000 0.465 82 L N 0.780 121.908 121.223 -0.160 0.000 2.426 82 L HA 0.180 4.520 4.340 0.001 0.000 0.271 82 L C 1.188 178.007 176.870 -0.085 0.000 1.169 82 L CA -0.335 54.448 54.840 -0.096 0.000 0.836 82 L CB 0.516 42.525 42.059 -0.083 0.000 1.112 82 L HN 0.256 nan 8.230 nan 0.000 0.465 83 R N 3.003 123.480 120.500 -0.038 0.000 2.522 83 R HA 0.086 4.427 4.340 0.001 0.000 0.284 83 R C -0.654 175.652 176.300 0.010 0.000 1.032 83 R CA 0.137 56.214 56.100 -0.038 0.000 1.049 83 R CB 0.242 30.561 30.300 0.031 0.000 0.956 83 R HN 0.888 nan 8.270 nan 0.000 0.422 84 N N 1.951 120.600 118.700 -0.086 0.000 2.708 84 N HA 0.419 5.159 4.740 0.001 0.000 0.257 84 N C -1.772 173.698 175.510 -0.067 0.000 1.373 84 N CA -0.824 52.299 53.050 0.122 0.000 0.843 84 N CB 1.022 39.658 38.487 0.249 0.000 1.503 84 N HN 0.256 nan 8.380 nan 0.000 0.504 85 F N -0.846 119.297 119.950 0.322 0.000 2.574 85 F HA 0.491 5.019 4.527 0.001 0.000 0.313 85 F C 0.301 176.197 175.800 0.161 0.000 1.130 85 F CA -0.775 57.364 58.000 0.231 0.000 0.936 85 F CB 2.188 41.252 39.000 0.106 0.000 1.219 85 F HN 0.466 nan 8.300 nan 0.000 0.445 86 R N 1.519 122.068 120.500 0.081 0.000 2.489 86 R HA 0.402 4.743 4.340 0.001 0.000 0.287 86 R C -0.503 175.775 176.300 -0.037 0.000 1.053 86 R CA 0.066 55.903 56.100 -0.439 0.000 1.036 86 R CB 0.561 30.566 30.300 -0.491 0.000 0.966 86 R HN 0.707 nan 8.270 nan 0.000 0.432 87 S N 2.929 118.664 115.700 0.060 0.000 2.513 87 S HA 0.070 4.541 4.470 0.001 0.000 0.276 87 S C -0.608 173.900 174.600 -0.153 0.000 1.254 87 S CA -0.531 57.738 58.200 0.116 0.000 1.053 87 S CB 1.163 64.540 63.200 0.295 0.000 0.958 87 S HN 0.544 nan 8.310 nan 0.000 0.491 88 D N 1.397 121.695 120.400 -0.169 0.000 2.425 88 D HA 0.300 4.941 4.640 0.001 0.000 0.240 88 D C -0.582 175.576 176.300 -0.237 0.000 1.080 88 D CA -0.658 53.276 54.000 -0.110 0.000 0.836 88 D CB 0.539 41.387 40.800 0.080 0.000 1.125 88 D HN 0.389 nan 8.370 nan 0.000 0.525 89 F N 1.242 121.233 119.950 0.069 0.000 2.727 89 F HA 0.114 4.641 4.527 0.001 0.000 0.302 89 F C 1.708 177.504 175.800 -0.007 0.000 1.097 89 F CA -0.402 57.591 58.000 -0.012 0.000 1.330 89 F CB 0.440 39.371 39.000 -0.114 0.000 1.084 89 F HN 0.248 nan 8.300 nan 0.000 0.578 90 D N -0.447 120.014 120.400 0.103 0.000 2.309 90 D HA -0.190 4.450 4.640 0.001 0.000 0.212 90 D C 1.167 177.287 176.300 -0.301 0.000 0.968 90 D CA 1.424 55.351 54.000 -0.121 0.000 0.882 90 D CB -0.253 40.395 40.800 -0.255 0.000 0.918 90 D HN 0.358 nan 8.370 nan 0.000 0.503 91 Y N 0.025 120.350 120.300 0.041 0.000 2.468 91 Y HA 0.243 4.793 4.550 0.001 0.000 0.268 91 Y C 1.977 177.900 175.900 0.039 0.000 1.177 91 Y CA -0.267 57.855 58.100 0.038 0.000 1.265 91 Y CB -0.150 38.339 38.460 0.049 0.000 1.103 91 Y HN -0.111 nan 8.280 nan 0.000 0.522 92 L N -0.309 120.987 121.223 0.120 0.000 2.081 92 L HA -0.300 4.040 4.340 0.001 0.000 0.212 92 L C 2.555 179.442 176.870 0.029 0.000 1.080 92 L CA 1.348 56.222 54.840 0.057 0.000 0.754 92 L CB -0.559 41.435 42.059 -0.109 0.000 0.893 92 L HN 0.342 nan 8.230 nan 0.000 0.433 93 A N -0.807 122.010 122.820 -0.006 0.000 2.125 93 A HA -0.217 4.104 4.320 0.001 0.000 0.219 93 A C 2.064 179.660 177.584 0.020 0.000 1.156 93 A CA 1.332 53.358 52.037 -0.019 0.000 0.671 93 A CB -0.330 18.645 19.000 -0.042 0.000 0.794 93 A HN 0.553 nan 8.150 nan 0.000 0.459 94 Q N -0.619 119.217 119.800 0.060 0.000 2.360 94 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 94 Q C -0.240 175.772 176.000 0.021 0.000 0.915 94 Q CA 0.068 55.905 55.803 0.056 0.000 0.943 94 Q CB 0.258 29.063 28.738 0.112 0.000 1.064 94 Q HN 0.570 nan 8.270 nan 0.000 0.511 95 N N 0.294 119.025 118.700 0.051 0.000 2.571 95 N HA 0.150 4.891 4.740 0.001 0.000 0.298 95 N C -1.368 174.212 175.510 0.117 0.000 1.671 95 N CA 0.122 53.210 53.050 0.064 0.000 0.900 95 N CB 1.932 40.569 38.487 0.251 0.000 1.365 95 N HN -0.112 nan 8.380 nan 0.000 0.493 96 V N 1.976 121.904 119.914 0.024 0.000 2.357 96 V HA 0.350 4.470 4.120 0.001 0.000 0.284 96 V C -0.562 175.617 176.094 0.141 0.000 1.018 96 V CA -0.567 61.836 62.300 0.172 0.000 0.841 96 V CB 0.447 32.350 31.823 0.134 0.000 0.991 96 V HN 0.152 nan 8.190 nan 0.000 0.437 97 Y N 3.441 123.890 120.300 0.248 0.000 2.308 97 Y HA 0.393 4.944 4.550 0.001 0.000 0.329 97 Y C 0.950 176.940 175.900 0.151 0.000 1.111 97 Y CA -0.490 57.696 58.100 0.144 0.000 1.179 97 Y CB 0.927 39.434 38.460 0.078 0.000 1.201 97 Y HN 0.483 nan 8.280 nan 0.000 0.483 98 K N 1.634 122.045 120.400 0.018 0.000 2.258 98 K HA -0.016 4.305 4.320 0.001 0.000 0.264 98 K C 1.100 177.730 176.600 0.050 0.000 1.007 98 K CA -0.299 55.910 56.287 -0.130 0.000 0.941 98 K CB 0.724 32.972 32.500 -0.420 0.000 0.966 98 K HN 0.797 nan 8.250 nan 0.000 0.480 99 E N 1.436 121.620 120.200 -0.027 0.000 2.130 99 E HA -0.248 4.102 4.350 0.001 0.000 0.196 99 E C 0.141 176.864 176.600 0.204 0.000 0.998 99 E CA 1.514 57.915 56.400 0.001 0.000 0.806 99 E CB 0.239 29.921 29.700 -0.029 0.000 0.738 99 E HN 0.443 nan 8.360 nan 0.000 0.459 100 D N -0.838 119.617 120.400 0.091 0.000 2.368 100 D HA 0.211 4.851 4.640 0.001 0.000 0.218 100 D C 0.012 176.335 176.300 0.038 0.000 1.112 100 D CA 0.708 54.752 54.000 0.072 0.000 0.834 100 D CB 1.038 41.858 40.800 0.033 0.000 0.953 100 D HN 0.249 nan 8.370 nan 0.000 0.505 101 G N -0.167 108.659 108.800 0.044 0.000 2.653 101 G HA2 0.424 4.384 3.960 0.001 0.000 0.656 101 G HA3 0.424 4.384 3.960 0.001 0.000 0.656 101 G C 0.115 175.004 174.900 -0.019 0.000 1.419 101 G CA -0.326 44.779 45.100 0.009 0.000 0.862 101 G HN 0.483 nan 8.290 nan 0.000 0.639 102 G N -1.086 107.731 108.800 0.027 0.000 2.819 102 G HA2 0.393 4.353 3.960 0.001 0.000 0.682 102 G HA3 0.393 4.353 3.960 0.001 0.000 0.682 102 G C 0.452 175.234 174.900 -0.197 0.000 1.481 102 G CA 0.213 45.288 45.100 -0.041 0.000 0.904 102 G HN 2.387 nan 8.290 nan 0.000 0.563 103 V N -0.699 119.018 119.914 -0.329 0.000 2.904 103 V HA 0.751 4.871 4.120 0.001 0.000 0.305 103 V C 0.737 176.718 176.094 -0.188 0.000 1.067 103 V CA -1.181 60.886 62.300 -0.389 0.000 1.044 103 V CB 1.025 32.568 31.823 -0.466 0.000 1.050 103 V HN 0.849 nan 8.190 nan 0.000 0.475 104 Y N 0.606 120.856 120.300 -0.084 0.000 2.281 104 Y HA 0.285 4.836 4.550 0.001 0.000 0.337 104 Y C 0.945 176.854 175.900 0.014 0.000 1.304 104 Y CA 0.574 58.682 58.100 0.013 0.000 1.465 104 Y CB 0.425 38.947 38.460 0.104 0.000 1.350 104 Y HN 0.957 nan 8.280 nan 0.000 0.575 105 D N 0.836 121.383 120.400 0.246 0.000 2.458 105 D HA -0.069 4.571 4.640 0.001 0.000 0.243 105 D C 1.071 177.471 176.300 0.167 0.000 1.146 105 D CA 0.243 54.339 54.000 0.160 0.000 0.877 105 D CB 0.670 41.553 40.800 0.138 0.000 1.176 105 D HN 0.667 nan 8.370 nan 0.000 0.461 106 E N 2.464 122.719 120.200 0.091 0.000 2.058 106 E HA -0.283 4.067 4.350 0.001 0.000 0.194 106 E C 0.805 177.436 176.600 0.051 0.000 0.997 106 E CA 1.476 57.911 56.400 0.058 0.000 0.801 106 E CB 0.141 29.864 29.700 0.039 0.000 0.746 106 E HN 0.608 nan 8.360 nan 0.000 0.450 107 D N -0.473 119.968 120.400 0.069 0.000 2.144 107 D HA -0.173 4.467 4.640 0.001 0.000 0.199 107 D C 1.637 177.991 176.300 0.090 0.000 0.984 107 D CA 0.881 54.917 54.000 0.061 0.000 0.834 107 D CB -0.417 40.421 40.800 0.064 0.000 0.955 107 D HN 0.319 nan 8.370 nan 0.000 0.465 108 Y N 1.664 121.964 120.300 0.001 0.000 2.163 108 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 108 Y C 2.161 178.037 175.900 -0.039 0.000 1.136 108 Y CA 0.910 59.004 58.100 -0.010 0.000 1.147 108 Y CB -0.571 37.898 38.460 0.015 0.000 0.987 108 Y HN -0.197 nan 8.280 nan 0.000 0.509 109 V N 0.628 120.416 119.914 -0.211 0.000 2.295 109 V HA -0.325 3.795 4.120 0.001 0.000 0.246 109 V C 2.388 178.330 176.094 -0.253 0.000 1.049 109 V CA 2.213 64.305 62.300 -0.347 0.000 1.024 109 V CB -0.960 30.766 31.823 -0.162 0.000 0.648 109 V HN 0.355 nan 8.190 nan 0.000 0.447 110 Q N 0.496 120.214 119.800 -0.137 0.000 2.152 110 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 110 Q C 2.129 178.058 176.000 -0.119 0.000 0.985 110 Q CA 1.891 57.630 55.803 -0.107 0.000 0.863 110 Q CB -0.326 28.372 28.738 -0.065 0.000 0.904 110 Q HN 0.602 nan 8.270 nan 0.000 0.422 111 K N -0.785 119.537 120.400 -0.131 0.000 2.057 111 K HA -0.091 4.229 4.320 0.001 0.000 0.206 111 K C 2.018 178.527 176.600 -0.152 0.000 1.050 111 K CA 1.103 57.324 56.287 -0.109 0.000 0.935 111 K CB 0.012 32.475 32.500 -0.063 0.000 0.715 111 K HN 0.069 nan 8.250 nan 0.000 0.439 112 R N 0.872 121.209 120.500 -0.272 0.000 2.092 112 R HA -0.033 4.308 4.340 0.001 0.000 0.231 112 R C 2.193 178.402 176.300 -0.152 0.000 1.119 112 R CA 1.137 57.086 56.100 -0.250 0.000 0.970 112 R CB -0.761 29.301 30.300 -0.396 0.000 0.864 112 R HN 0.294 nan 8.270 nan 0.000 0.440 113 I N 0.831 121.313 120.570 -0.147 0.000 2.252 113 I HA -0.221 3.950 4.170 0.001 0.000 0.245 113 I C 2.009 178.085 176.117 -0.069 0.000 1.102 113 I CA 1.272 62.517 61.300 -0.093 0.000 1.385 113 I CB -0.281 37.662 38.000 -0.095 0.000 1.064 113 I HN 0.198 nan 8.210 nan 0.000 0.414 114 E N 0.508 120.664 120.200 -0.074 0.000 2.110 114 E HA -0.228 4.122 4.350 0.001 0.000 0.193 114 E C 2.183 178.758 176.600 -0.042 0.000 0.988 114 E CA 0.925 57.292 56.400 -0.054 0.000 0.804 114 E CB -0.054 29.615 29.700 -0.051 0.000 0.745 114 E HN 0.294 nan 8.360 nan 0.000 0.458 115 L N 0.743 121.937 121.223 -0.047 0.000 2.046 115 L HA -0.111 4.230 4.340 0.001 0.000 0.208 115 L C 2.274 179.136 176.870 -0.012 0.000 1.077 115 L CA 1.940 56.762 54.840 -0.031 0.000 0.747 115 L CB -1.158 40.877 42.059 -0.040 0.000 0.896 115 L HN 0.068 nan 8.230 nan 0.000 0.432 116 A N -0.608 122.205 122.820 -0.011 0.000 1.933 116 A HA -0.204 4.116 4.320 0.001 0.000 0.218 116 A C 1.892 179.494 177.584 0.030 0.000 1.175 116 A CA 1.708 53.762 52.037 0.028 0.000 0.628 116 A CB -0.485 18.532 19.000 0.029 0.000 0.814 116 A HN 0.457 nan 8.150 nan 0.000 0.444 117 D N 0.082 120.477 120.400 -0.008 0.000 2.117 117 D HA -0.116 4.524 4.640 0.001 0.000 0.198 117 D C 2.501 178.800 176.300 -0.003 0.000 0.982 117 D CA 1.784 55.773 54.000 -0.018 0.000 0.828 117 D CB -0.403 40.373 40.800 -0.040 0.000 0.967 117 D HN 0.580 nan 8.370 nan 0.000 0.464 118 S N 0.070 115.766 115.700 -0.006 0.000 2.402 118 S HA -0.102 4.369 4.470 0.001 0.000 0.229 118 S C 2.223 176.828 174.600 0.008 0.000 1.021 118 S CA 0.712 58.909 58.200 -0.005 0.000 0.974 118 S CB -0.642 62.550 63.200 -0.014 0.000 0.800 118 S HN 0.075 nan 8.310 nan 0.000 0.484 119 V N 2.290 122.217 119.914 0.022 0.000 2.343 119 V HA -0.157 3.964 4.120 0.001 0.000 0.247 119 V C 2.821 178.950 176.094 0.057 0.000 1.051 119 V CA 2.212 64.533 62.300 0.035 0.000 1.036 119 V CB -0.813 31.039 31.823 0.048 0.000 0.654 119 V HN 0.643 nan 8.190 nan 0.000 0.451 120 E N 0.036 120.291 120.200 0.091 0.000 2.110 120 E HA -0.256 4.094 4.350 0.001 0.000 0.193 120 E C 2.136 178.774 176.600 0.064 0.000 0.988 120 E CA 1.459 57.935 56.400 0.127 0.000 0.804 120 E CB -0.048 29.748 29.700 0.161 0.000 0.745 120 E HN 0.707 nan 8.360 nan 0.000 0.458 121 E N -0.006 120.214 120.200 0.032 0.000 2.077 121 E HA -0.197 4.153 4.350 0.001 0.000 0.193 121 E C 2.093 178.700 176.600 0.011 0.000 0.989 121 E CA 1.347 57.755 56.400 0.013 0.000 0.800 121 E CB -0.071 29.628 29.700 -0.001 0.000 0.746 121 E HN 0.361 nan 8.360 nan 0.000 0.452 122 M N -0.050 119.556 119.600 0.011 0.000 2.229 122 M HA -0.071 4.409 4.480 0.001 0.000 0.264 122 M C 2.313 178.617 176.300 0.008 0.000 1.063 122 M CA 1.279 56.583 55.300 0.006 0.000 1.114 122 M CB -0.131 32.472 32.600 0.005 0.000 1.387 122 M HN 0.208 nan 8.290 nan 0.000 0.420 123 G N 0.051 108.861 108.800 0.016 0.000 2.408 123 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 123 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 123 G C 1.277 176.177 174.900 0.000 0.000 1.150 123 G CA 0.663 45.767 45.100 0.007 0.000 0.776 123 G HN 0.480 nan 8.290 nan 0.000 0.542 124 E N 0.364 120.570 120.200 0.010 0.000 2.077 124 E HA -0.109 4.241 4.350 0.001 0.000 0.193 124 E C 2.496 179.090 176.600 -0.011 0.000 0.989 124 E CA 0.953 57.353 56.400 0.000 0.000 0.800 124 E CB -0.065 29.639 29.700 0.006 0.000 0.746 124 E HN 0.379 nan 8.360 nan 0.000 0.452 125 K N 0.422 120.818 120.400 -0.008 0.000 2.057 125 K HA -0.141 4.179 4.320 0.001 0.000 0.206 125 K C 2.224 178.816 176.600 -0.013 0.000 1.050 125 K CA 0.746 57.026 56.287 -0.011 0.000 0.935 125 K CB -0.168 32.327 32.500 -0.007 0.000 0.715 125 K HN 0.030 nan 8.250 nan 0.000 0.439 126 L N 1.067 122.283 121.223 -0.012 0.000 2.017 126 L HA -0.167 4.173 4.340 0.001 0.000 0.208 126 L C 2.250 179.106 176.870 -0.023 0.000 1.073 126 L CA 1.756 56.588 54.840 -0.014 0.000 0.745 126 L CB -0.847 41.204 42.059 -0.013 0.000 0.894 126 L HN 0.007 nan 8.230 nan 0.000 0.432 127 S N -0.663 115.019 115.700 -0.031 0.000 2.374 127 S HA -0.246 4.225 4.470 0.001 0.000 0.227 127 S C 2.122 176.694 174.600 -0.047 0.000 1.037 127 S CA 1.331 59.502 58.200 -0.048 0.000 1.024 127 S CB -0.591 62.578 63.200 -0.053 0.000 0.861 127 S HN 0.721 nan 8.310 nan 0.000 0.456 128 A N 0.386 123.183 122.820 -0.038 0.000 2.024 128 A HA -0.123 4.197 4.320 0.001 0.000 0.220 128 A C 2.247 179.810 177.584 -0.035 0.000 1.164 128 A CA 2.264 54.277 52.037 -0.039 0.000 0.643 128 A CB -1.089 17.892 19.000 -0.031 0.000 0.806 128 A HN 0.730 nan 8.150 nan 0.000 0.451 129 T N -2.491 112.048 114.554 -0.025 0.000 3.081 129 T HA 0.405 4.756 4.350 0.001 0.000 0.250 129 T C 0.531 175.228 174.700 -0.005 0.000 1.100 129 T CA -0.296 61.795 62.100 -0.014 0.000 1.038 129 T CB -0.522 68.343 68.868 -0.006 0.000 0.962 129 T HN 0.239 nan 8.240 nan 0.000 0.516 130 L N 2.014 123.230 121.223 -0.012 0.000 2.461 130 L HA 0.315 4.655 4.340 0.001 0.000 0.272 130 L C 0.831 177.718 176.870 0.028 0.000 1.197 130 L CA -0.787 54.060 54.840 0.011 0.000 0.836 130 L CB 0.032 42.087 42.059 -0.008 0.000 1.105 130 L HN 0.306 nan 8.230 nan 0.000 0.477 131 H N 1.302 120.361 119.070 -0.019 0.000 2.928 131 H HA 0.053 4.609 4.556 0.001 0.000 0.338 131 H C 0.873 176.196 175.328 -0.008 0.000 1.047 131 H CA 0.561 56.601 56.048 -0.012 0.000 1.435 131 H CB 1.312 31.069 29.762 -0.009 0.000 1.428 131 H HN 0.708 nan 8.280 nan 0.000 0.590 132 A N 3.199 125.714 122.820 -0.508 0.000 2.076 132 A HA -0.185 4.135 4.320 0.001 0.000 0.220 132 A C 2.329 179.877 177.584 -0.061 0.000 1.160 132 A CA 1.591 53.478 52.037 -0.251 0.000 0.653 132 A CB -0.854 17.983 19.000 -0.272 0.000 0.801 132 A HN 0.798 nan 8.150 nan 0.000 0.455 133 S N -1.965 113.807 115.700 0.121 0.000 2.481 133 S HA 0.297 4.767 4.470 0.001 0.000 0.231 133 S C 1.574 176.289 174.600 0.192 0.000 0.996 133 S CA 1.211 59.559 58.200 0.247 0.000 0.942 133 S CB -0.414 63.020 63.200 0.389 0.000 0.768 133 S HN 1.903 nan 8.310 nan 0.000 0.520 134 G N 1.607 110.507 108.800 0.167 0.000 2.175 134 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 134 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 134 G C 0.888 175.846 174.900 0.097 0.000 0.982 134 G CA 0.220 45.388 45.100 0.113 0.000 0.641 134 G HN 0.525 nan 8.290 nan 0.000 0.527 135 R N 0.112 120.675 120.500 0.106 0.000 2.193 135 R HA 0.025 4.366 4.340 0.001 0.000 0.229 135 R C 0.943 177.259 176.300 0.026 0.000 1.110 135 R CA 1.306 57.431 56.100 0.041 0.000 0.988 135 R CB -0.062 30.224 30.300 -0.024 0.000 0.871 135 R HN 0.288 nan 8.270 nan 0.000 0.458 136 D N 0.121 120.546 120.400 0.042 0.000 2.368 136 D HA 0.015 4.656 4.640 0.001 0.000 0.218 136 D C -0.168 176.135 176.300 0.006 0.000 1.112 136 D CA 0.076 54.087 54.000 0.019 0.000 0.834 136 D CB 0.010 40.829 40.800 0.031 0.000 0.953 136 D HN 0.071 nan 8.370 nan 0.000 0.505 137 D N 1.096 121.501 120.400 0.008 0.000 2.361 137 D HA 0.207 4.848 4.640 0.001 0.000 0.239 137 D C 0.383 176.669 176.300 -0.024 0.000 1.200 137 D CA 0.204 54.193 54.000 -0.018 0.000 0.915 137 D CB 0.629 41.419 40.800 -0.017 0.000 1.170 137 D HN -0.003 nan 8.370 nan 0.000 0.444 138 M N -1.127 118.445 119.600 -0.046 0.000 2.721 138 M HA 0.399 4.879 4.480 0.001 0.000 0.271 138 M C -0.632 175.625 176.300 -0.073 0.000 1.259 138 M CA -1.001 54.271 55.300 -0.047 0.000 0.835 138 M CB 1.493 34.065 32.600 -0.046 0.000 1.689 138 M HN 0.274 nan 8.290 nan 0.000 0.470 139 S N 0.275 115.931 115.700 -0.074 0.000 2.608 139 S HA 0.399 4.869 4.470 0.001 0.000 0.261 139 S C 0.924 175.442 174.600 -0.137 0.000 1.314 139 S CA -0.715 57.423 58.200 -0.104 0.000 0.992 139 S CB 0.570 63.714 63.200 -0.093 0.000 0.935 139 S HN 0.745 nan 8.310 nan 0.000 0.564 140 I N 0.445 120.897 120.570 -0.197 0.000 2.286 140 I HA -0.125 4.045 4.170 0.001 0.000 0.248 140 I C 2.322 178.297 176.117 -0.237 0.000 1.115 140 I CA 0.922 62.062 61.300 -0.267 0.000 1.392 140 I CB -0.456 37.264 38.000 -0.467 0.000 1.065 140 I HN 0.612 nan 8.210 nan 0.000 0.418 141 L N 1.359 122.464 121.223 -0.195 0.000 2.083 141 L HA -0.121 4.220 4.340 0.001 0.000 0.209 141 L C 2.568 179.385 176.870 -0.089 0.000 1.083 141 L CA 2.049 56.807 54.840 -0.136 0.000 0.752 141 L CB -0.747 41.255 42.059 -0.095 0.000 0.899 141 L HN 0.159 nan 8.230 nan 0.000 0.433 142 A N -0.396 122.376 122.820 -0.079 0.000 1.908 142 A HA -0.249 4.072 4.320 0.001 0.000 0.218 142 A C 2.369 179.924 177.584 -0.049 0.000 1.181 142 A CA 2.121 54.125 52.037 -0.055 0.000 0.627 142 A CB -0.789 18.181 19.000 -0.050 0.000 0.818 142 A HN 0.590 nan 8.150 nan 0.000 0.445 143 M N -0.300 119.261 119.600 -0.065 0.000 2.159 143 M HA -0.187 4.293 4.480 0.001 0.000 0.263 143 M C 1.981 178.263 176.300 -0.029 0.000 1.063 143 M CA 1.948 57.220 55.300 -0.046 0.000 1.110 143 M CB -0.864 31.698 32.600 -0.063 0.000 1.374 143 M HN 0.586 nan 8.290 nan 0.000 0.411 144 Q N -0.235 119.534 119.800 -0.051 0.000 2.050 144 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 144 Q C 2.144 178.149 176.000 0.008 0.000 0.980 144 Q CA 1.629 57.419 55.803 -0.022 0.000 0.840 144 Q CB -0.164 28.548 28.738 -0.043 0.000 0.898 144 Q HN 0.564 nan 8.270 nan 0.000 0.424 145 R N 0.236 120.735 120.500 -0.001 0.000 2.091 145 R HA -0.163 4.177 4.340 0.001 0.000 0.238 145 R C 2.353 178.683 176.300 0.050 0.000 1.136 145 R CA 1.157 57.268 56.100 0.017 0.000 0.959 145 R CB -0.498 29.798 30.300 -0.006 0.000 0.856 145 R HN 0.193 nan 8.270 nan 0.000 0.437 146 L N 1.625 122.868 121.223 0.033 0.000 2.046 146 L HA -0.154 4.186 4.340 0.001 0.000 0.208 146 L C 1.382 178.356 176.870 0.172 0.000 1.077 146 L CA 1.860 56.733 54.840 0.055 0.000 0.747 146 L CB -0.470 41.604 42.059 0.024 0.000 0.896 146 L HN 0.117 nan 8.230 nan 0.000 0.432 147 N N -0.246 118.519 118.700 0.108 0.000 2.416 147 N HA -0.081 4.659 4.740 0.001 0.000 0.177 147 N C 1.254 176.801 175.510 0.063 0.000 1.036 147 N CA 1.048 54.150 53.050 0.087 0.000 0.901 147 N CB 0.025 38.532 38.487 0.034 0.000 0.976 147 N HN 0.604 nan 8.380 nan 0.000 0.444 148 E N -0.402 119.855 120.200 0.095 0.000 2.481 148 E HA 0.055 4.406 4.350 0.001 0.000 0.198 148 E C -0.631 176.058 176.600 0.148 0.000 1.027 148 E CA -0.150 56.285 56.400 0.059 0.000 0.900 148 E CB 0.132 29.861 29.700 0.049 0.000 0.993 148 E HN 0.206 nan 8.360 nan 0.000 0.482 149 H N 1.254 120.322 119.070 -0.004 0.000 2.680 149 H HA -0.140 4.417 4.556 0.001 0.000 0.328 149 H C -0.598 174.729 175.328 -0.002 0.000 1.139 149 H CA 0.559 56.605 56.048 -0.003 0.000 1.124 149 H CB -1.494 28.267 29.762 -0.002 0.000 1.584 149 H HN 0.160 nan 8.280 nan 0.000 0.410 150 Q N -0.039 119.813 119.800 0.086 0.000 2.511 150 Q HA 0.335 4.675 4.340 0.001 0.000 0.289 150 Q C -2.067 173.943 176.000 0.017 0.000 1.021 150 Q CA -1.623 54.208 55.803 0.047 0.000 0.785 150 Q CB 2.068 30.831 28.738 0.042 0.000 1.472 150 Q HN 0.120 nan 8.270 nan 0.000 0.411 151 P HA 0.058 nan 4.420 nan 0.000 0.257 151 P C -0.824 176.477 177.300 0.001 0.000 1.325 151 P CA 0.472 63.571 63.100 -0.001 0.000 0.850 151 P CB 0.188 31.887 31.700 -0.002 0.000 1.324 152 N N -2.572 116.132 118.700 0.007 0.000 2.927 152 N HA 0.509 5.249 4.740 0.001 0.000 0.248 152 N C -0.201 175.315 175.510 0.009 0.000 1.443 152 N CA -0.941 52.112 53.050 0.006 0.000 0.870 152 N CB 0.293 38.786 38.487 0.010 0.000 1.444 152 N HN -0.172 nan 8.380 nan 0.000 0.519 153 G N -1.100 107.704 108.800 0.006 0.000 2.543 153 G HA2 0.539 4.500 3.960 0.001 0.000 0.267 153 G HA3 0.539 4.500 3.960 0.001 0.000 0.267 153 G C -2.497 172.417 174.900 0.024 0.000 1.406 153 G CA -1.799 43.307 45.100 0.010 0.000 1.048 153 G HN 0.511 nan 8.290 nan 0.000 0.548 154 P HA 0.155 nan 4.420 nan 0.000 0.257 154 P C 0.026 177.350 177.300 0.039 0.000 1.162 154 P CA 1.065 64.191 63.100 0.043 0.000 0.762 154 P CB 1.042 32.783 31.700 0.067 0.000 0.753 155 A N 2.318 125.157 122.820 0.032 0.000 2.474 155 A HA 0.199 4.519 4.320 0.001 0.000 0.221 155 A C 0.787 178.388 177.584 0.028 0.000 1.298 155 A CA 0.312 52.367 52.037 0.029 0.000 1.008 155 A CB -0.224 18.791 19.000 0.025 0.000 1.217 155 A HN 0.488 nan 8.150 nan 0.000 0.553 156 T N -2.882 111.689 114.554 0.029 0.000 2.874 156 T HA 0.454 4.805 4.350 0.001 0.000 0.281 156 T C -1.843 172.871 174.700 0.022 0.000 0.994 156 T CA -1.382 60.737 62.100 0.032 0.000 1.015 156 T CB 1.223 70.117 68.868 0.043 0.000 1.028 156 T HN -0.124 nan 8.240 nan 0.000 0.523 157 P HA -0.116 nan 4.420 nan 0.000 0.215 157 P C 1.824 179.113 177.300 -0.018 0.000 1.157 157 P CA 0.627 63.737 63.100 0.017 0.000 0.868 157 P CB -0.167 31.564 31.700 0.052 0.000 0.788 158 V N -0.087 119.777 119.914 -0.084 0.000 2.427 158 V HA -0.202 3.919 4.120 0.001 0.000 0.248 158 V C 1.657 177.679 176.094 -0.120 0.000 1.051 158 V CA 2.250 64.425 62.300 -0.209 0.000 1.048 158 V CB -1.119 30.372 31.823 -0.554 0.000 0.666 158 V HN -0.024 nan 8.190 nan 0.000 0.456 159 D N -0.176 120.179 120.400 -0.075 0.000 2.144 159 D HA -0.136 4.504 4.640 0.001 0.000 0.200 159 D C 2.198 178.513 176.300 0.025 0.000 0.978 159 D CA 1.890 55.870 54.000 -0.033 0.000 0.833 159 D CB -0.249 40.544 40.800 -0.010 0.000 0.961 159 D HN 0.457 nan 8.370 nan 0.000 0.470 160 M N 0.009 119.630 119.600 0.035 0.000 2.175 160 M HA -0.107 4.373 4.480 0.001 0.000 0.264 160 M C 2.343 178.714 176.300 0.118 0.000 1.063 160 M CA 0.774 56.121 55.300 0.079 0.000 1.119 160 M CB -0.079 32.558 32.600 0.062 0.000 1.377 160 M HN -0.105 nan 8.290 nan 0.000 0.415 161 V N -0.206 119.753 119.914 0.075 0.000 2.719 161 V HA -0.126 3.994 4.120 0.001 0.000 0.252 161 V C 2.066 178.255 176.094 0.158 0.000 1.065 161 V CA 1.085 63.451 62.300 0.109 0.000 1.086 161 V CB 0.119 31.980 31.823 0.063 0.000 0.700 161 V HN 0.235 nan 8.190 nan 0.000 0.467 162 V N 0.311 120.283 119.914 0.095 0.000 2.427 162 V HA -0.207 3.913 4.120 0.001 0.000 0.248 162 V C 2.291 178.490 176.094 0.176 0.000 1.051 162 V CA 2.395 64.763 62.300 0.113 0.000 1.048 162 V CB -0.574 31.261 31.823 0.019 0.000 0.666 162 V HN 0.682 nan 8.190 nan 0.000 0.456 163 D N -1.039 119.466 120.400 0.176 0.000 2.117 163 D HA -0.244 4.396 4.640 0.001 0.000 0.197 163 D C 1.995 178.456 176.300 0.270 0.000 0.987 163 D CA 1.474 55.623 54.000 0.248 0.000 0.829 163 D CB -0.196 40.745 40.800 0.235 0.000 0.961 163 D HN 0.532 nan 8.370 nan 0.000 0.460 164 Y N -0.606 119.774 120.300 0.133 0.000 2.181 164 Y HA -0.253 4.297 4.550 0.001 0.000 0.288 164 Y C 2.095 178.027 175.900 0.054 0.000 1.146 164 Y CA 1.855 60.022 58.100 0.112 0.000 1.164 164 Y CB -0.530 37.982 38.460 0.087 0.000 0.982 164 Y HN 0.120 nan 8.280 nan 0.000 0.515 165 Y N 0.964 121.349 120.300 0.143 0.000 2.181 165 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 165 Y C 2.067 177.878 175.900 -0.148 0.000 1.146 165 Y CA 1.986 60.068 58.100 -0.029 0.000 1.164 165 Y CB -0.442 37.969 38.460 -0.083 0.000 0.982 165 Y HN -0.003 nan 8.280 nan 0.000 0.515 166 K N -1.145 118.909 120.400 -0.577 0.000 2.155 166 K HA -0.048 4.272 4.320 0.001 0.000 0.203 166 K C 1.389 177.358 176.600 -1.053 0.000 1.052 166 K CA 1.626 57.324 56.287 -0.981 0.000 0.948 166 K CB -0.134 31.817 32.500 -0.914 0.000 0.728 166 K HN 0.337 nan 8.250 nan 0.000 0.448 167 F N 0.134 119.932 119.950 -0.253 0.000 2.539 167 F HA 0.062 4.589 4.527 0.001 0.000 0.277 167 F C 1.672 177.347 175.800 -0.208 0.000 0.925 167 F CA -0.101 57.810 58.000 -0.149 0.000 1.193 167 F CB -0.210 38.812 39.000 0.037 0.000 1.128 167 F HN -0.166 nan 8.300 nan 0.000 0.740 168 D N -0.232 120.114 120.400 -0.091 0.000 2.149 168 D HA -0.250 4.390 4.640 0.001 0.000 0.198 168 D C 1.663 177.809 176.300 -0.257 0.000 0.990 168 D CA 1.340 55.144 54.000 -0.327 0.000 0.839 168 D CB -0.499 39.663 40.800 -1.064 0.000 0.948 168 D HN 0.252 nan 8.370 nan 0.000 0.460 169 Y N 0.671 120.704 120.300 -0.444 0.000 2.571 169 Y HA -0.042 4.508 4.550 0.001 0.000 0.294 169 Y C 1.859 177.660 175.900 -0.165 0.000 1.141 169 Y CA 0.885 58.870 58.100 -0.192 0.000 1.308 169 Y CB 0.175 38.505 38.460 -0.216 0.000 1.002 169 Y HN -0.130 nan 8.280 nan 0.000 0.551 170 E N -1.187 118.773 120.200 -0.400 0.000 2.206 170 E HA 0.075 4.426 4.350 0.001 0.000 0.195 170 E C 1.218 177.502 176.600 -0.527 0.000 0.935 170 E CA 0.953 56.950 56.400 -0.672 0.000 0.875 170 E CB -0.509 28.552 29.700 -1.066 0.000 0.841 170 E HN 0.373 nan 8.360 nan 0.000 0.477 171 F N -0.264 119.709 119.950 0.040 0.000 2.746 171 F HA 0.414 4.941 4.527 0.001 0.000 0.297 171 F C 1.352 177.303 175.800 0.251 0.000 1.113 171 F CA 0.185 58.262 58.000 0.129 0.000 1.367 171 F CB 0.586 39.642 39.000 0.095 0.000 1.111 171 F HN 0.112 nan 8.300 nan 0.000 0.590 172 A N 0.313 123.331 122.820 0.330 0.000 3.153 172 A HA -0.244 4.076 4.320 0.001 0.000 0.265 172 A C 0.256 177.900 177.584 0.100 0.000 1.212 172 A CA 1.404 53.578 52.037 0.227 0.000 1.018 172 A CB -2.107 17.007 19.000 0.189 0.000 1.130 172 A HN 0.490 nan 8.150 nan 0.000 0.873 173 E N -1.460 118.809 120.200 0.114 0.000 2.429 173 E HA 0.550 4.900 4.350 0.001 0.000 0.276 173 E C -3.116 173.517 176.600 0.055 0.000 0.953 173 E CA -2.387 54.043 56.400 0.049 0.000 0.787 173 E CB 1.819 31.532 29.700 0.023 0.000 1.307 173 E HN 0.168 nan 8.360 nan 0.000 0.458 174 P HA 0.147 nan 4.420 nan 0.000 0.276 174 P C -2.209 175.081 177.300 -0.017 0.000 1.244 174 P CA -1.313 61.802 63.100 0.024 0.000 0.801 174 P CB 0.334 32.048 31.700 0.023 0.000 1.006 175 P HA -0.166 nan 4.420 nan 0.000 0.216 175 P C 1.251 178.456 177.300 -0.158 0.000 1.150 175 P CA 1.635 64.609 63.100 -0.210 0.000 0.837 175 P CB -0.174 31.319 31.700 -0.346 0.000 0.786 176 R N -0.101 120.341 120.500 -0.097 0.000 2.285 176 R HA -0.028 4.313 4.340 0.001 0.000 0.213 176 R C 1.260 177.519 176.300 -0.067 0.000 1.068 176 R CA 1.466 57.520 56.100 -0.078 0.000 1.004 176 R CB -1.048 29.223 30.300 -0.048 0.000 0.873 176 R HN 0.228 nan 8.270 nan 0.000 0.467 177 V N -3.391 116.483 119.914 -0.066 0.000 3.528 177 V HA 0.241 4.362 4.120 0.001 0.000 0.294 177 V C 0.216 176.261 176.094 -0.081 0.000 1.404 177 V CA -0.341 61.923 62.300 -0.060 0.000 1.065 177 V CB 0.539 32.333 31.823 -0.048 0.000 0.904 177 V HN 0.067 nan 8.190 nan 0.000 0.435 178 T N 2.183 116.669 114.554 -0.114 0.000 2.845 178 T HA 0.393 4.744 4.350 0.001 0.000 0.288 178 T C 0.240 174.836 174.700 -0.174 0.000 0.980 178 T CA 0.480 62.483 62.100 -0.162 0.000 1.071 178 T CB 1.391 70.124 68.868 -0.225 0.000 0.941 178 T HN 0.506 nan 8.240 nan 0.000 0.487 179 S N 2.527 118.128 115.700 -0.166 0.000 2.516 179 S HA 0.069 4.539 4.470 0.001 0.000 0.282 179 S C 1.263 175.704 174.600 -0.266 0.000 1.286 179 S CA -0.796 57.289 58.200 -0.192 0.000 1.066 179 S CB 0.017 63.063 63.200 -0.257 0.000 0.884 179 S HN 0.626 nan 8.310 nan 0.000 0.491 180 L N 5.478 126.578 121.223 -0.205 0.000 2.027 180 L HA -0.030 4.311 4.340 0.001 0.000 0.206 180 L C 2.621 179.365 176.870 -0.210 0.000 1.074 180 L CA 2.161 56.889 54.840 -0.187 0.000 0.745 180 L CB -0.947 41.032 42.059 -0.133 0.000 0.898 180 L HN 0.959 nan 8.230 nan 0.000 0.433 181 Q N -0.639 119.028 119.800 -0.222 0.000 2.135 181 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 181 Q C 1.047 176.836 176.000 -0.352 0.000 0.981 181 Q CA 1.850 57.512 55.803 -0.235 0.000 0.856 181 Q CB -0.017 28.600 28.738 -0.201 0.000 0.902 181 Q HN 0.605 nan 8.270 nan 0.000 0.425 182 N N -0.771 117.588 118.700 -0.567 0.000 2.235 182 N HA 0.010 4.750 4.740 0.001 0.000 0.209 182 N C 0.401 175.607 175.510 -0.508 0.000 1.122 182 N CA 0.999 53.571 53.050 -0.796 0.000 0.845 182 N CB 1.200 38.547 38.487 -1.900 0.000 1.004 182 N HN 0.372 nan 8.380 nan 0.000 0.499 183 T N -4.325 110.026 114.554 -0.338 0.000 3.046 183 T HA 0.223 4.574 4.350 0.001 0.000 0.270 183 T C 0.115 174.807 174.700 -0.014 0.000 0.920 183 T CA -0.057 61.911 62.100 -0.220 0.000 0.874 183 T CB 0.369 68.906 68.868 -0.553 0.000 1.214 183 T HN -0.217 nan 8.240 nan 0.000 0.536 184 V N 4.576 124.464 119.914 -0.044 0.000 2.419 184 V HA 0.533 4.653 4.120 0.001 0.000 0.287 184 V C -2.487 173.605 176.094 -0.004 0.000 1.017 184 V CA -1.995 60.330 62.300 0.043 0.000 0.844 184 V CB 2.159 34.011 31.823 0.048 0.000 1.011 184 V HN 0.230 nan 8.190 nan 0.000 0.429 185 P HA 0.348 nan 4.420 nan 0.000 0.279 185 P C -0.991 176.357 177.300 0.081 0.000 1.282 185 P CA -0.554 62.584 63.100 0.063 0.000 0.788 185 P CB 1.650 33.373 31.700 0.039 0.000 1.139 186 L N 0.133 121.458 121.223 0.170 0.000 2.317 186 L HA 0.492 4.832 4.340 0.001 0.000 0.281 186 L C 1.514 178.450 176.870 0.109 0.000 1.024 186 L CA -0.499 54.456 54.840 0.190 0.000 0.810 186 L CB 0.843 43.133 42.059 0.386 0.000 1.240 186 L HN 0.521 nan 8.230 nan 0.000 0.427 187 A N 2.761 125.611 122.820 0.049 0.000 1.940 187 A HA -0.162 4.159 4.320 0.001 0.000 0.219 187 A C 1.915 179.501 177.584 0.003 0.000 1.176 187 A CA 2.381 54.411 52.037 -0.012 0.000 0.631 187 A CB -0.849 18.083 19.000 -0.114 0.000 0.814 187 A HN 0.878 nan 8.150 nan 0.000 0.446 188 T N -0.548 114.011 114.554 0.008 0.000 2.665 188 T HA -0.175 4.175 4.350 0.001 0.000 0.268 188 T C 1.466 175.879 174.700 -0.478 0.000 1.035 188 T CA 2.016 63.940 62.100 -0.293 0.000 1.151 188 T CB -0.453 67.933 68.868 -0.804 0.000 0.862 188 T HN 0.535 nan 8.240 nan 0.000 0.438 189 F N 0.883 120.806 119.950 -0.045 0.000 2.335 189 F HA 0.072 4.599 4.527 0.001 0.000 0.296 189 F C 2.854 178.617 175.800 -0.062 0.000 1.091 189 F CA 0.302 58.269 58.000 -0.055 0.000 1.399 189 F CB -0.341 38.624 39.000 -0.057 0.000 1.067 189 F HN 0.033 nan 8.300 nan 0.000 0.520 190 S N -0.018 115.719 115.700 0.061 0.000 2.368 190 S HA -0.157 4.313 4.470 0.001 0.000 0.224 190 S C 1.426 175.972 174.600 -0.090 0.000 1.029 190 S CA 1.530 59.727 58.200 -0.005 0.000 0.988 190 S CB -0.261 62.921 63.200 -0.030 0.000 0.838 190 S HN 0.320 nan 8.310 nan 0.000 0.462 191 D N 0.581 120.848 120.400 -0.221 0.000 2.149 191 D HA 0.083 4.723 4.640 0.001 0.000 0.206 191 D C 1.364 177.481 176.300 -0.305 0.000 0.967 191 D CA 0.900 54.679 54.000 -0.369 0.000 0.848 191 D CB -0.293 40.065 40.800 -0.737 0.000 0.998 191 D HN 0.455 nan 8.370 nan 0.000 0.474 192 F N 0.210 120.091 119.950 -0.115 0.000 2.754 192 F HA 0.370 4.897 4.527 0.001 0.000 0.297 192 F C 1.306 177.042 175.800 -0.107 0.000 1.122 192 F CA 0.152 58.053 58.000 -0.164 0.000 1.400 192 F CB 0.807 39.604 39.000 -0.338 0.000 1.117 192 F HN -0.036 nan 8.300 nan 0.000 0.587 193 G N 0.420 109.286 108.800 0.110 0.000 2.375 193 G HA2 -0.130 3.831 3.960 0.001 0.000 0.663 193 G HA3 -0.130 3.831 3.960 0.001 0.000 0.663 193 G C -0.765 174.260 174.900 0.208 0.000 1.391 193 G CA -0.807 44.359 45.100 0.110 0.000 0.949 193 G HN -0.042 nan 8.290 nan 0.000 0.646 194 D N -0.056 120.430 120.400 0.145 0.000 2.349 194 D HA 0.095 4.736 4.640 0.001 0.000 0.215 194 D C 0.505 176.855 176.300 0.083 0.000 1.016 194 D CA 0.540 54.608 54.000 0.113 0.000 0.870 194 D CB 0.286 41.078 40.800 -0.013 0.000 0.917 194 D HN 0.406 nan 8.370 nan 0.000 0.524 195 D N 0.287 120.753 120.400 0.110 0.000 2.329 195 D HA 0.231 4.871 4.640 0.001 0.000 0.246 195 D C 0.406 176.798 176.300 0.154 0.000 1.111 195 D CA -0.285 53.765 54.000 0.083 0.000 0.941 195 D CB 2.280 43.131 40.800 0.085 0.000 1.169 195 D HN -0.135 nan 8.370 nan 0.000 0.441 196 V N -1.003 118.974 119.914 0.105 0.000 2.841 196 V HA 0.588 4.708 4.120 0.001 0.000 0.310 196 V C -1.633 174.607 176.094 0.243 0.000 1.090 196 V CA -0.815 61.639 62.300 0.257 0.000 0.930 196 V CB 1.522 33.464 31.823 0.197 0.000 1.014 196 V HN 0.361 nan 8.190 nan 0.000 0.425 197 Y N 3.508 124.043 120.300 0.392 0.000 2.350 197 Y HA 0.603 5.153 4.550 0.001 0.000 0.338 197 Y C -0.422 175.754 175.900 0.461 0.000 0.961 197 Y CA -0.894 57.444 58.100 0.397 0.000 1.100 197 Y CB 2.077 40.635 38.460 0.163 0.000 1.179 197 Y HN 0.832 nan 8.280 nan 0.000 0.454 198 F N 4.187 124.309 119.950 0.287 0.000 2.445 198 F HA 0.505 5.032 4.527 0.001 0.000 0.359 198 F C -0.438 175.366 175.800 0.007 0.000 1.101 198 F CA -0.632 57.254 58.000 -0.191 0.000 1.177 198 F CB 0.431 39.298 39.000 -0.222 0.000 1.110 198 F HN 0.177 nan 8.300 nan 0.000 0.522 199 V N 6.434 126.122 119.914 -0.375 0.000 2.432 199 V HA 0.510 4.631 4.120 0.001 0.000 0.271 199 V C 0.176 176.203 176.094 -0.112 0.000 1.046 199 V CA -0.230 61.944 62.300 -0.209 0.000 0.945 199 V CB 0.769 32.291 31.823 -0.503 0.000 0.992 199 V HN 0.891 nan 8.190 nan 0.000 0.471 200 A N 4.416 127.341 122.820 0.176 0.000 2.943 200 A HA 0.567 4.887 4.320 0.001 0.000 0.327 200 A C -0.630 177.089 177.584 0.225 0.000 1.141 200 A CA -0.455 51.740 52.037 0.264 0.000 0.773 200 A CB 0.266 19.453 19.000 0.312 0.000 1.143 200 A HN 0.726 nan 8.150 nan 0.000 0.463 201 D N 0.891 121.375 120.400 0.140 0.000 2.879 201 D HA 0.173 4.814 4.640 0.001 0.000 0.236 201 D C 0.621 176.963 176.300 0.070 0.000 1.171 201 D CA -0.327 53.730 54.000 0.095 0.000 0.868 201 D CB 1.988 42.813 40.800 0.042 0.000 1.598 201 D HN 0.449 nan 8.370 nan 0.000 0.497 202 Q N 2.402 122.234 119.800 0.053 0.000 2.234 202 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 202 Q C 1.339 177.332 176.000 -0.012 0.000 0.980 202 Q CA 1.310 57.121 55.803 0.013 0.000 0.869 202 Q CB 0.286 29.026 28.738 0.003 0.000 0.912 202 Q HN 0.399 nan 8.270 nan 0.000 0.436 203 R N -0.526 119.971 120.500 -0.006 0.000 2.235 203 R HA 0.044 4.384 4.340 0.001 0.000 0.213 203 R C 0.609 176.908 176.300 -0.002 0.000 1.059 203 R CA 0.509 56.596 56.100 -0.022 0.000 0.997 203 R CB 0.011 30.302 30.300 -0.015 0.000 0.884 203 R HN 0.350 nan 8.270 nan 0.000 0.462 204 G N -0.406 108.410 108.800 0.027 0.000 2.721 204 G HA2 -0.318 3.643 3.960 0.001 0.000 0.686 204 G HA3 -0.318 3.643 3.960 0.001 0.000 0.686 204 G C -0.072 174.925 174.900 0.162 0.000 1.236 204 G CA -0.240 44.901 45.100 0.068 0.000 0.786 204 G HN 0.359 nan 8.290 nan 0.000 0.616 205 Y N 0.651 120.970 120.300 0.031 0.000 2.333 205 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 205 Y C 2.788 178.750 175.900 0.103 0.000 1.144 205 Y CA 1.829 59.960 58.100 0.052 0.000 1.228 205 Y CB 0.177 38.664 38.460 0.045 0.000 0.985 205 Y HN 0.831 nan 8.280 nan 0.000 0.542 206 E N 0.258 120.623 120.200 0.276 0.000 2.331 206 E HA -0.210 4.140 4.350 0.001 0.000 0.199 206 E C 1.960 178.769 176.600 0.349 0.000 1.008 206 E CA 0.779 57.337 56.400 0.264 0.000 0.843 206 E CB -0.320 29.582 29.700 0.336 0.000 0.761 206 E HN 0.473 nan 8.360 nan 0.000 0.507 207 A N 1.514 124.496 122.820 0.270 0.000 2.024 207 A HA -0.107 4.214 4.320 0.001 0.000 0.220 207 A C 2.421 180.170 177.584 0.276 0.000 1.164 207 A CA 1.280 53.465 52.037 0.247 0.000 0.643 207 A CB -0.621 18.451 19.000 0.119 0.000 0.806 207 A HN 0.216 nan 8.150 nan 0.000 0.451 208 V N -0.508 119.549 119.914 0.238 0.000 2.343 208 V HA -0.239 3.882 4.120 0.001 0.000 0.247 208 V C 2.561 178.800 176.094 0.242 0.000 1.051 208 V CA 2.083 64.507 62.300 0.206 0.000 1.036 208 V CB -0.669 31.252 31.823 0.163 0.000 0.654 208 V HN 0.409 nan 8.190 nan 0.000 0.451 209 V N -1.403 118.629 119.914 0.197 0.000 2.358 209 V HA -0.254 3.866 4.120 0.001 0.000 0.246 209 V C 2.162 178.319 176.094 0.105 0.000 1.047 209 V CA 1.903 64.278 62.300 0.125 0.000 1.035 209 V CB -0.815 31.037 31.823 0.048 0.000 0.658 209 V HN 0.518 nan 8.190 nan 0.000 0.452 210 Y N -1.034 119.342 120.300 0.126 0.000 2.274 210 Y HA -0.262 4.288 4.550 0.001 0.000 0.290 210 Y C 2.420 178.382 175.900 0.104 0.000 1.145 210 Y CA 2.180 60.338 58.100 0.095 0.000 1.203 210 Y CB -0.535 37.980 38.460 0.092 0.000 0.984 210 Y HN 0.355 nan 8.280 nan 0.000 0.533 211 Y N 0.023 120.431 120.300 0.180 0.000 2.200 211 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 211 Y C 1.860 177.813 175.900 0.089 0.000 1.137 211 Y CA 1.392 59.556 58.100 0.107 0.000 1.163 211 Y CB -0.566 37.941 38.460 0.078 0.000 0.988 211 Y HN 0.030 nan 8.280 nan 0.000 0.518 212 L N -0.135 121.119 121.223 0.051 0.000 2.093 212 L HA -0.155 4.186 4.340 0.001 0.000 0.208 212 L C 2.810 179.669 176.870 -0.019 0.000 1.085 212 L CA 1.093 55.921 54.840 -0.019 0.000 0.755 212 L CB -0.978 41.193 42.059 0.187 0.000 0.904 212 L HN 0.316 nan 8.230 nan 0.000 0.435 213 A N 0.362 123.144 122.820 -0.064 0.000 1.940 213 A HA -0.141 4.179 4.320 0.001 0.000 0.219 213 A C 2.338 179.660 177.584 -0.437 0.000 1.176 213 A CA 1.737 53.599 52.037 -0.291 0.000 0.631 213 A CB -1.198 17.657 19.000 -0.241 0.000 0.814 213 A HN 0.447 nan 8.150 nan 0.000 0.446 214 G N -1.322 107.341 108.800 -0.227 0.000 2.598 214 G HA2 -0.080 3.881 3.960 0.001 0.000 0.215 214 G HA3 -0.080 3.881 3.960 0.001 0.000 0.215 214 G C 1.384 176.166 174.900 -0.197 0.000 1.131 214 G CA 0.620 45.609 45.100 -0.185 0.000 0.785 214 G HN 0.650 nan 8.290 nan 0.000 0.539 215 Q N -0.948 118.730 119.800 -0.203 0.000 2.472 215 Q HA 0.021 4.361 4.340 0.001 0.000 0.208 215 Q C 1.317 177.349 176.000 0.053 0.000 0.958 215 Q CA 0.842 56.590 55.803 -0.092 0.000 0.932 215 Q CB 0.058 28.733 28.738 -0.106 0.000 1.007 215 Q HN 0.945 nan 8.270 nan 0.000 0.508 216 Y N -4.245 116.010 120.300 -0.076 0.000 2.563 216 Y HA 0.369 4.920 4.550 0.001 0.000 0.273 216 Y C 0.042 175.916 175.900 -0.043 0.000 1.034 216 Y CA -0.558 57.509 58.100 -0.055 0.000 1.217 216 Y CB 0.306 38.733 38.460 -0.054 0.000 1.380 216 Y HN -0.221 nan 8.280 nan 0.000 0.568 217 L N 2.951 123.804 121.223 -0.616 0.000 2.343 217 L HA 0.457 4.797 4.340 0.001 0.000 0.275 217 L C -0.154 176.602 176.870 -0.190 0.000 1.056 217 L CA -1.009 53.603 54.840 -0.380 0.000 0.804 217 L CB 1.636 43.427 42.059 -0.446 0.000 1.203 217 L HN 0.015 nan 8.230 nan 0.000 0.440 218 K N 1.195 121.532 120.400 -0.106 0.000 2.270 218 K HA 0.352 4.672 4.320 0.001 0.000 0.276 218 K C -0.202 176.366 176.600 -0.054 0.000 1.023 218 K CA -0.256 55.993 56.287 -0.063 0.000 0.955 218 K CB 0.952 33.431 32.500 -0.034 0.000 0.975 218 K HN 0.675 nan 8.250 nan 0.000 0.471 219 T N -1.908 112.626 114.554 -0.035 0.000 2.906 219 T HA 0.125 4.475 4.350 0.001 0.000 0.295 219 T C -0.572 174.125 174.700 -0.006 0.000 1.061 219 T CA -1.129 60.962 62.100 -0.016 0.000 1.000 219 T CB 1.617 70.480 68.868 -0.009 0.000 1.103 219 T HN 0.489 nan 8.240 nan 0.000 0.486 220 D N 1.159 121.560 120.400 0.001 0.000 2.472 220 D HA -0.007 4.633 4.640 0.001 0.000 0.248 220 D C 0.467 176.768 176.300 0.003 0.000 1.174 220 D CA 0.069 54.070 54.000 0.003 0.000 0.883 220 D CB 0.830 41.634 40.800 0.006 0.000 1.149 220 D HN 0.463 nan 8.370 nan 0.000 0.488 221 D N 3.298 123.699 120.400 0.001 0.000 2.221 221 D HA -0.165 4.476 4.640 0.001 0.000 0.204 221 D C 1.502 177.803 176.300 0.003 0.000 0.982 221 D CA 0.976 54.977 54.000 0.002 0.000 0.857 221 D CB 0.328 41.129 40.800 0.002 0.000 0.934 221 D HN 0.567 nan 8.370 nan 0.000 0.475 222 K N 0.364 120.766 120.400 0.003 0.000 2.118 222 K HA -0.050 4.270 4.320 0.001 0.000 0.214 222 K C 2.122 178.723 176.600 0.002 0.000 1.023 222 K CA 1.028 57.316 56.287 0.002 0.000 0.948 222 K CB -0.134 32.367 32.500 0.002 0.000 0.851 222 K HN 0.017 nan 8.250 nan 0.000 0.455 223 S N -0.423 115.278 115.700 0.003 0.000 2.440 223 S HA -0.011 4.459 4.470 0.001 0.000 0.238 223 S C 1.575 176.177 174.600 0.003 0.000 1.010 223 S CA 1.254 59.455 58.200 0.002 0.000 0.972 223 S CB -0.643 62.560 63.200 0.006 0.000 0.774 223 S HN 0.772 nan 8.310 nan 0.000 0.501 224 G N 1.051 109.855 108.800 0.007 0.000 2.184 224 G HA2 -0.314 3.646 3.960 0.001 0.000 0.264 224 G HA3 -0.314 3.646 3.960 0.001 0.000 0.264 224 G C 0.074 174.988 174.900 0.024 0.000 0.975 224 G CA 0.531 45.638 45.100 0.012 0.000 0.642 224 G HN 0.633 nan 8.290 nan 0.000 0.536 225 K N 0.114 120.529 120.400 0.024 0.000 2.355 225 K HA 0.429 4.750 4.320 0.001 0.000 0.270 225 K C 0.827 177.451 176.600 0.039 0.000 1.003 225 K CA -0.360 55.954 56.287 0.045 0.000 0.957 225 K CB 0.849 33.373 32.500 0.039 0.000 0.939 225 K HN 0.294 nan 8.250 nan 0.000 0.482 226 I N 2.701 123.305 120.570 0.056 0.000 2.533 226 I HA -0.087 4.084 4.170 0.001 0.000 0.284 226 I C 1.093 177.211 176.117 0.001 0.000 1.109 226 I CA 0.031 61.337 61.300 0.010 0.000 1.412 226 I CB 0.666 38.660 38.000 -0.009 0.000 1.396 226 I HN 0.447 nan 8.210 nan 0.000 0.543 227 V N 0.780 120.686 119.914 -0.014 0.000 3.346 227 V HA 0.216 4.336 4.120 0.001 0.000 0.309 227 V C 0.501 176.583 176.094 -0.019 0.000 1.457 227 V CA -0.448 61.846 62.300 -0.009 0.000 1.069 227 V CB 0.060 31.881 31.823 -0.003 0.000 0.944 227 V HN 0.693 nan 8.190 nan 0.000 0.449 228 D N 4.009 124.388 120.400 -0.035 0.000 2.472 228 D HA 0.101 4.741 4.640 0.001 0.000 0.248 228 D C -1.151 175.132 176.300 -0.027 0.000 1.174 228 D CA -0.917 53.062 54.000 -0.036 0.000 0.883 228 D CB 2.066 42.830 40.800 -0.061 0.000 1.149 228 D HN 0.260 nan 8.370 nan 0.000 0.488 229 P HA -0.025 nan 4.420 nan 0.000 0.237 229 P C 0.868 178.157 177.300 -0.018 0.000 1.178 229 P CA 0.373 63.467 63.100 -0.011 0.000 0.766 229 P CB 0.288 31.988 31.700 0.000 0.000 0.876 230 R N -0.819 119.669 120.500 -0.020 0.000 2.307 230 R HA 0.071 4.412 4.340 0.001 0.000 0.199 230 R C 0.581 176.854 176.300 -0.045 0.000 1.000 230 R CA 0.037 56.123 56.100 -0.023 0.000 1.023 230 R CB -0.265 30.034 30.300 -0.000 0.000 0.908 230 R HN 0.169 nan 8.270 nan 0.000 0.473 231 L N 1.340 122.532 121.223 -0.051 0.000 2.287 231 L HA 0.250 4.590 4.340 0.001 0.000 0.287 231 L C -1.132 175.696 176.870 -0.070 0.000 1.022 231 L CA -0.156 54.644 54.840 -0.068 0.000 0.814 231 L CB 1.580 43.596 42.059 -0.072 0.000 1.217 231 L HN -0.116 nan 8.230 nan 0.000 0.420 232 Q N 6.020 125.764 119.800 -0.094 0.000 2.290 232 Q HA 0.458 4.798 4.340 0.001 0.000 0.269 232 Q C -0.947 174.996 176.000 -0.096 0.000 1.016 232 Q CA -0.432 55.322 55.803 -0.083 0.000 0.754 232 Q CB 2.351 31.030 28.738 -0.098 0.000 1.247 232 Q HN 0.705 nan 8.270 nan 0.000 0.451 233 L N 1.546 122.725 121.223 -0.074 0.000 2.479 233 L HA 0.326 4.666 4.340 0.001 0.000 0.249 233 L C 0.892 177.711 176.870 -0.086 0.000 1.178 233 L CA -0.614 54.172 54.840 -0.091 0.000 0.811 233 L CB 0.298 42.321 42.059 -0.061 0.000 1.187 233 L HN 0.665 nan 8.230 nan 0.000 0.480 234 N N -0.033 118.598 118.700 -0.114 0.000 2.708 234 N HA -0.160 4.581 4.740 0.001 0.000 0.249 234 N C -0.748 174.709 175.510 -0.088 0.000 1.097 234 N CA 0.916 53.909 53.050 -0.094 0.000 0.710 234 N CB -0.840 37.626 38.487 -0.035 0.000 1.032 234 N HN 0.473 nan 8.380 nan 0.000 0.551 235 K N 1.007 121.331 120.400 -0.126 0.000 2.354 235 K HA 0.351 4.671 4.320 0.001 0.000 0.257 235 K C -0.196 176.318 176.600 -0.144 0.000 1.062 235 K CA -0.414 55.815 56.287 -0.096 0.000 0.971 235 K CB 1.446 33.882 32.500 -0.107 0.000 1.305 235 K HN -0.110 nan 8.250 nan 0.000 0.449 236 V N 3.941 123.790 119.914 -0.110 0.000 2.372 236 V HA 0.077 4.198 4.120 0.001 0.000 0.261 236 V C 0.580 176.643 176.094 -0.052 0.000 1.055 236 V CA -0.810 61.420 62.300 -0.116 0.000 0.930 236 V CB 1.031 32.852 31.823 -0.003 0.000 1.031 236 V HN 0.314 nan 8.190 nan 0.000 0.479 237 V N 7.895 127.761 119.914 -0.080 0.000 2.529 237 V HA 0.168 4.289 4.120 0.001 0.000 0.292 237 V C 1.282 177.345 176.094 -0.052 0.000 1.028 237 V CA 0.140 62.402 62.300 -0.062 0.000 1.074 237 V CB 0.729 32.496 31.823 -0.094 0.000 0.958 237 V HN 0.811 nan 8.190 nan 0.000 0.481 238 R N 2.909 123.382 120.500 -0.046 0.000 2.419 238 R HA 0.328 4.669 4.340 0.001 0.000 0.235 238 R C 0.378 176.624 176.300 -0.090 0.000 0.899 238 R CA 0.026 56.097 56.100 -0.048 0.000 1.048 238 R CB 0.890 31.180 30.300 -0.016 0.000 1.182 238 R HN 0.819 nan 8.270 nan 0.000 0.544 239 E N 0.479 120.616 120.200 -0.105 0.000 2.343 239 E HA 0.442 4.793 4.350 0.001 0.000 0.278 239 E C -1.429 175.083 176.600 -0.146 0.000 0.910 239 E CA -0.448 55.873 56.400 -0.131 0.000 0.757 239 E CB 1.911 31.573 29.700 -0.063 0.000 1.218 239 E HN -0.070 nan 8.360 nan 0.000 0.435 240 I N 3.953 124.401 120.570 -0.205 0.000 2.468 240 I HA 0.334 4.504 4.170 0.001 0.000 0.285 240 I C -0.679 175.492 176.117 0.089 0.000 1.039 240 I CA -0.742 60.492 61.300 -0.111 0.000 1.074 240 I CB 1.737 39.575 38.000 -0.270 0.000 1.228 240 I HN 0.296 nan 8.210 nan 0.000 0.436 241 K N 6.767 127.236 120.400 0.115 0.000 2.159 241 K HA 0.617 4.937 4.320 0.001 0.000 0.266 241 K C -1.387 175.344 176.600 0.219 0.000 0.975 241 K CA -0.643 55.716 56.287 0.121 0.000 0.865 241 K CB 1.883 34.396 32.500 0.022 0.000 1.087 241 K HN 0.482 nan 8.250 nan 0.000 0.446 242 Y N -1.674 118.645 120.300 0.031 0.000 2.562 242 Y HA 0.623 5.173 4.550 0.001 0.000 0.345 242 Y C -0.478 175.429 175.900 0.012 0.000 1.045 242 Y CA -1.122 56.990 58.100 0.021 0.000 1.028 242 Y CB 1.627 40.113 38.460 0.043 0.000 1.297 242 Y HN 0.628 nan 8.280 nan 0.000 0.463 243 S N -0.151 115.587 115.700 0.063 0.000 2.794 243 S HA 0.595 5.066 4.470 0.001 0.000 0.299 243 S C -2.704 171.926 174.600 0.050 0.000 1.179 243 S CA -1.598 56.594 58.200 -0.014 0.000 0.838 243 S CB 1.628 64.810 63.200 -0.031 0.000 1.206 243 S HN 0.422 nan 8.310 nan 0.000 0.523 244 P HA 0.179 nan 4.420 nan 0.000 0.230 244 P C 1.043 178.348 177.300 0.007 0.000 1.158 244 P CA 1.108 64.231 63.100 0.038 0.000 0.769 244 P CB -0.299 31.419 31.700 0.029 0.000 0.807 245 G N -2.043 106.750 108.800 -0.012 0.000 3.044 245 G HA2 0.483 4.444 3.960 0.001 0.000 0.223 245 G HA3 0.483 4.444 3.960 0.001 0.000 0.223 245 G C 0.529 175.377 174.900 -0.086 0.000 1.123 245 G CA 0.423 45.498 45.100 -0.042 0.000 0.765 245 G HN 0.502 nan 8.290 nan 0.000 0.546 246 G N -1.197 107.559 108.800 -0.073 0.000 2.325 246 G HA2 0.541 4.502 3.960 0.001 0.000 0.295 246 G HA3 0.541 4.502 3.960 0.001 0.000 0.295 246 G C -1.593 173.294 174.900 -0.022 0.000 1.274 246 G CA 0.274 45.310 45.100 -0.107 0.000 0.857 246 G HN 1.128 nan 8.290 nan 0.000 0.499 247 V N -3.592 116.316 119.914 -0.010 0.000 3.159 247 V HA 0.987 5.108 4.120 0.001 0.000 0.308 247 V C -0.634 175.483 176.094 0.039 0.000 1.190 247 V CA -0.603 61.728 62.300 0.051 0.000 1.037 247 V CB 1.549 33.412 31.823 0.067 0.000 1.060 247 V HN 1.192 nan 8.190 nan 0.000 0.437 248 T N 1.545 116.130 114.554 0.053 0.000 2.881 248 T HA 0.725 5.075 4.350 0.001 0.000 0.290 248 T C -0.983 173.747 174.700 0.049 0.000 1.000 248 T CA -0.423 61.703 62.100 0.044 0.000 0.978 248 T CB 1.652 70.533 68.868 0.022 0.000 0.997 248 T HN 0.853 nan 8.240 nan 0.000 0.443 249 V N 3.828 123.788 119.914 0.076 0.000 2.588 249 V HA 0.525 4.645 4.120 0.001 0.000 0.304 249 V C -0.445 175.721 176.094 0.121 0.000 1.042 249 V CA -0.945 61.397 62.300 0.070 0.000 0.877 249 V CB 1.978 33.837 31.823 0.059 0.000 0.996 249 V HN 0.724 nan 8.190 nan 0.000 0.425 250 K N 2.620 123.052 120.400 0.054 0.000 2.292 250 K HA 0.696 5.017 4.320 0.001 0.000 0.257 250 K C -0.177 176.452 176.600 0.048 0.000 0.940 250 K CA -0.585 55.730 56.287 0.046 0.000 0.811 250 K CB 2.200 34.699 32.500 -0.002 0.000 1.120 250 K HN 0.850 nan 8.250 nan 0.000 0.428 251 T N -1.924 112.678 114.554 0.079 0.000 2.952 251 T HA 0.185 4.535 4.350 0.001 0.000 0.286 251 T C 1.081 175.800 174.700 0.031 0.000 1.024 251 T CA -0.865 61.272 62.100 0.062 0.000 1.029 251 T CB 1.744 70.679 68.868 0.113 0.000 1.094 251 T HN 0.684 nan 8.240 nan 0.000 0.515 252 E N 0.378 120.593 120.200 0.024 0.000 2.209 252 E HA -0.200 4.151 4.350 0.001 0.000 0.196 252 E C 0.967 177.578 176.600 0.020 0.000 0.993 252 E CA 1.473 57.887 56.400 0.023 0.000 0.819 252 E CB -0.092 29.631 29.700 0.037 0.000 0.745 252 E HN 0.801 nan 8.360 nan 0.000 0.477 253 D N -0.551 119.863 120.400 0.024 0.000 2.324 253 D HA -0.089 4.551 4.640 0.001 0.000 0.235 253 D C -0.006 176.296 176.300 0.003 0.000 1.095 253 D CA 0.127 54.137 54.000 0.017 0.000 0.871 253 D CB -0.165 40.649 40.800 0.023 0.000 0.906 253 D HN 0.113 nan 8.370 nan 0.000 0.522 254 N N -1.080 117.619 118.700 -0.002 0.000 2.948 254 N HA -0.155 4.586 4.740 0.001 0.000 0.239 254 N C -0.614 174.860 175.510 -0.061 0.000 0.954 254 N CA 0.805 53.840 53.050 -0.026 0.000 0.941 254 N CB -1.753 36.717 38.487 -0.028 0.000 1.101 254 N HN 0.209 nan 8.380 nan 0.000 0.579 255 S N 0.169 115.834 115.700 -0.059 0.000 2.600 255 S HA 0.555 5.026 4.470 0.001 0.000 0.265 255 S C 0.586 175.009 174.600 -0.296 0.000 1.325 255 S CA -0.302 57.767 58.200 -0.218 0.000 1.002 255 S CB 2.274 65.336 63.200 -0.230 0.000 0.921 255 S HN 0.109 nan 8.310 nan 0.000 0.554 256 V N 1.769 121.350 119.914 -0.556 0.000 2.733 256 V HA 0.480 4.600 4.120 0.001 0.000 0.306 256 V C -1.654 174.101 176.094 -0.566 0.000 1.084 256 V CA -0.660 61.428 62.300 -0.352 0.000 0.905 256 V CB 1.311 33.021 31.823 -0.188 0.000 1.010 256 V HN 0.842 nan 8.190 nan 0.000 0.424 257 Y N 1.033 121.317 120.300 -0.025 0.000 2.570 257 Y HA 0.754 5.305 4.550 0.001 0.000 0.345 257 Y C 0.391 176.279 175.900 -0.020 0.000 1.014 257 Y CA -0.777 57.310 58.100 -0.022 0.000 1.063 257 Y CB 2.519 40.965 38.460 -0.025 0.000 1.272 257 Y HN 0.520 nan 8.280 nan 0.000 0.477 258 S N 0.694 116.476 115.700 0.136 0.000 2.542 258 S HA 0.949 5.420 4.470 0.001 0.000 0.293 258 S C -0.952 173.683 174.600 0.058 0.000 1.089 258 S CA -0.587 57.653 58.200 0.066 0.000 0.961 258 S CB 1.821 65.038 63.200 0.029 0.000 1.062 258 S HN 0.852 nan 8.310 nan 0.000 0.483 259 A N 1.195 124.031 122.820 0.028 0.000 2.536 259 A HA 0.640 4.960 4.320 0.001 0.000 0.293 259 A C -0.602 176.960 177.584 -0.036 0.000 1.119 259 A CA -0.587 51.458 52.037 0.014 0.000 0.654 259 A CB 0.340 19.357 19.000 0.029 0.000 1.291 259 A HN 0.613 nan 8.150 nan 0.000 0.439 260 D N -1.042 119.323 120.400 -0.058 0.000 2.213 260 D HA 0.175 4.815 4.640 0.001 0.000 0.205 260 D C -0.522 175.430 176.300 -0.581 0.000 0.961 260 D CA 1.945 55.787 54.000 -0.264 0.000 0.853 260 D CB 0.124 40.815 40.800 -0.183 0.000 0.967 260 D HN 0.444 nan 8.370 nan 0.000 0.496 261 Y N -1.261 119.043 120.300 0.007 0.000 2.625 261 Y HA 0.424 4.975 4.550 0.001 0.000 0.338 261 Y C -0.652 175.241 175.900 -0.011 0.000 1.123 261 Y CA -1.106 57.002 58.100 0.014 0.000 1.046 261 Y CB 2.384 40.809 38.460 -0.059 0.000 1.299 261 Y HN -0.372 nan 8.280 nan 0.000 0.464 262 V N 3.150 123.168 119.914 0.173 0.000 2.709 262 V HA 0.709 4.829 4.120 0.001 0.000 0.308 262 V C -1.570 174.530 176.094 0.011 0.000 1.062 262 V CA -0.741 61.586 62.300 0.045 0.000 0.901 262 V CB 1.880 33.700 31.823 -0.005 0.000 1.003 262 V HN 0.754 nan 8.190 nan 0.000 0.425 263 M N 7.368 126.942 119.600 -0.043 0.000 2.125 263 M HA 0.612 5.092 4.480 0.001 0.000 0.321 263 M C -1.528 174.719 176.300 -0.088 0.000 0.983 263 M CA -0.163 55.097 55.300 -0.067 0.000 0.934 263 M CB 1.436 33.992 32.600 -0.073 0.000 1.542 263 M HN 0.371 nan 8.290 nan 0.000 0.424 264 V N 4.838 124.663 119.914 -0.148 0.000 2.348 264 V HA 0.351 4.471 4.120 0.001 0.000 0.270 264 V C 0.700 176.840 176.094 0.077 0.000 1.037 264 V CA 0.135 62.406 62.300 -0.048 0.000 0.872 264 V CB 0.524 32.322 31.823 -0.041 0.000 1.002 264 V HN 1.019 nan 8.190 nan 0.000 0.464 265 S N 3.454 119.195 115.700 0.067 0.000 2.539 265 S HA 0.340 4.811 4.470 0.001 0.000 0.221 265 S C 0.917 175.608 174.600 0.151 0.000 0.987 265 S CA 0.272 58.533 58.200 0.103 0.000 0.929 265 S CB 0.289 63.518 63.200 0.047 0.000 0.832 265 S HN 0.908 nan 8.310 nan 0.000 0.492 266 A N 2.562 125.458 122.820 0.127 0.000 2.507 266 A HA 0.527 4.848 4.320 0.001 0.000 0.235 266 A C 0.862 178.532 177.584 0.143 0.000 1.070 266 A CA 0.179 52.273 52.037 0.095 0.000 0.768 266 A CB -0.185 18.849 19.000 0.056 0.000 1.011 266 A HN 0.969 nan 8.150 nan 0.000 0.502 267 S N 1.021 116.769 115.700 0.079 0.000 2.580 267 S HA 0.129 4.599 4.470 0.001 0.000 0.266 267 S C 1.087 175.536 174.600 -0.251 0.000 1.354 267 S CA 0.187 58.385 58.200 -0.004 0.000 1.008 267 S CB 0.319 63.570 63.200 0.086 0.000 0.898 267 S HN 1.393 nan 8.310 nan 0.000 0.555 268 L N 2.749 123.624 121.223 -0.579 0.000 2.042 268 L HA 0.121 4.461 4.340 0.001 0.000 0.210 268 L C 2.339 179.083 176.870 -0.210 0.000 1.076 268 L CA 2.517 57.026 54.840 -0.551 0.000 0.749 268 L CB -1.564 40.258 42.059 -0.395 0.000 0.893 268 L HN 0.972 nan 8.230 nan 0.000 0.432 269 G N -1.140 107.613 108.800 -0.078 0.000 2.418 269 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 269 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 269 G C 1.534 176.442 174.900 0.014 0.000 1.158 269 G CA 1.020 46.133 45.100 0.021 0.000 0.771 269 G HN 0.344 nan 8.290 nan 0.000 0.545 270 V N 0.933 120.849 119.914 0.004 0.000 2.358 270 V HA -0.096 4.025 4.120 0.001 0.000 0.246 270 V C 2.903 179.006 176.094 0.015 0.000 1.047 270 V CA 1.327 63.638 62.300 0.018 0.000 1.035 270 V CB -0.356 31.479 31.823 0.021 0.000 0.658 270 V HN 0.349 nan 8.190 nan 0.000 0.452 271 L N -0.543 120.662 121.223 -0.030 0.000 2.131 271 L HA -0.234 4.106 4.340 0.001 0.000 0.210 271 L C 2.552 179.354 176.870 -0.113 0.000 1.092 271 L CA 1.561 56.380 54.840 -0.035 0.000 0.759 271 L CB -0.570 41.408 42.059 -0.135 0.000 0.903 271 L HN 0.399 nan 8.230 nan 0.000 0.435 272 Q N -0.351 119.353 119.800 -0.160 0.000 2.378 272 Q HA -0.040 4.300 4.340 0.001 0.000 0.205 272 Q C 1.216 177.303 176.000 0.145 0.000 0.954 272 Q CA 0.597 56.297 55.803 -0.172 0.000 0.901 272 Q CB 0.128 28.817 28.738 -0.081 0.000 0.981 272 Q HN 0.566 nan 8.270 nan 0.000 0.483 273 S N 0.923 116.677 115.700 0.091 0.000 2.686 273 S HA 0.064 4.535 4.470 0.001 0.000 0.270 273 S C 0.393 175.056 174.600 0.105 0.000 1.194 273 S CA -0.472 57.787 58.200 0.099 0.000 0.990 273 S CB 0.812 64.037 63.200 0.041 0.000 1.029 273 S HN 0.188 nan 8.310 nan 0.000 0.560 274 D N -0.287 120.159 120.400 0.076 0.000 2.395 274 D HA 0.078 4.719 4.640 0.001 0.000 0.226 274 D C 1.261 177.594 176.300 0.055 0.000 1.146 274 D CA -0.361 53.688 54.000 0.081 0.000 0.830 274 D CB -0.278 40.559 40.800 0.062 0.000 0.958 274 D HN 0.333 nan 8.370 nan 0.000 0.501 275 L N 0.320 121.570 121.223 0.044 0.000 2.013 275 L HA 0.003 4.343 4.340 0.001 0.000 0.212 275 L C 0.698 177.573 176.870 0.008 0.000 1.073 275 L CA 1.523 56.380 54.840 0.028 0.000 0.753 275 L CB -0.122 41.959 42.059 0.038 0.000 0.890 275 L HN 0.082 nan 8.230 nan 0.000 0.432 276 I N 0.333 120.902 120.570 -0.002 0.000 2.315 276 I HA 0.162 4.332 4.170 0.001 0.000 0.291 276 I C 0.017 176.052 176.117 -0.138 0.000 1.006 276 I CA -0.276 60.950 61.300 -0.123 0.000 1.265 276 I CB 1.132 38.997 38.000 -0.225 0.000 1.387 276 I HN 0.222 nan 8.210 nan 0.000 0.475 277 Q N 6.496 126.208 119.800 -0.147 0.000 2.274 277 Q HA 0.383 4.723 4.340 0.001 0.000 0.256 277 Q C -1.610 174.300 176.000 -0.150 0.000 0.927 277 Q CA -0.421 55.352 55.803 -0.051 0.000 0.939 277 Q CB 1.020 29.748 28.738 -0.017 0.000 1.201 277 Q HN 0.450 nan 8.270 nan 0.000 0.426 278 F N 2.979 122.984 119.950 0.092 0.000 2.404 278 F HA 0.420 4.948 4.527 0.001 0.000 0.339 278 F C 0.181 176.077 175.800 0.160 0.000 1.105 278 F CA -0.433 57.668 58.000 0.168 0.000 1.087 278 F CB 1.553 40.661 39.000 0.181 0.000 1.143 278 F HN 0.434 nan 8.300 nan 0.000 0.491 279 K N 5.751 126.331 120.400 0.301 0.000 2.613 279 K HA 0.391 4.711 4.320 0.001 0.000 0.248 279 K C -2.843 173.632 176.600 -0.208 0.000 0.959 279 K CA -2.090 54.236 56.287 0.066 0.000 0.855 279 K CB 1.729 34.240 32.500 0.018 0.000 1.143 279 K HN 0.175 nan 8.250 nan 0.000 0.437 280 P HA 0.067 nan 4.420 nan 0.000 0.274 280 P C -0.947 176.416 177.300 0.106 0.000 1.256 280 P CA -0.359 62.675 63.100 -0.109 0.000 0.795 280 P CB 0.714 32.320 31.700 -0.156 0.000 1.038 281 K N 0.347 120.807 120.400 0.101 0.000 2.440 281 K HA 0.113 4.433 4.320 0.001 0.000 0.270 281 K C 0.429 177.094 176.600 0.107 0.000 0.980 281 K CA -0.196 56.174 56.287 0.137 0.000 0.953 281 K CB -0.230 32.311 32.500 0.069 0.000 0.925 281 K HN 0.358 nan 8.250 nan 0.000 0.497 282 L N 3.425 124.657 121.223 0.014 0.000 2.483 282 L HA 0.105 4.445 4.340 0.001 0.000 0.275 282 L C -1.846 174.895 176.870 -0.215 0.000 1.220 282 L CA -1.873 52.861 54.840 -0.176 0.000 0.833 282 L CB -0.160 41.639 42.059 -0.435 0.000 1.102 282 L HN 0.433 nan 8.230 nan 0.000 0.490 283 P HA 0.051 nan 4.420 nan 0.000 0.269 283 P C 0.562 177.623 177.300 -0.398 0.000 1.215 283 P CA -0.220 62.675 63.100 -0.341 0.000 0.780 283 P CB 0.500 31.937 31.700 -0.438 0.000 0.898 284 T N 0.783 115.244 114.554 -0.155 0.000 2.699 284 T HA -0.169 4.182 4.350 0.001 0.000 0.268 284 T C 1.472 176.147 174.700 -0.043 0.000 1.036 284 T CA 1.654 63.714 62.100 -0.067 0.000 1.147 284 T CB -0.607 68.282 68.868 0.036 0.000 0.862 284 T HN 0.635 nan 8.240 nan 0.000 0.446 285 W N 2.294 123.588 121.300 -0.010 0.000 2.342 285 W HA -0.108 4.552 4.660 0.001 0.000 0.297 285 W C 1.950 178.427 176.519 -0.069 0.000 1.213 285 W CA 1.282 58.615 57.345 -0.020 0.000 1.251 285 W CB -0.818 28.632 29.460 -0.016 0.000 1.136 285 W HN 0.162 nan 8.180 nan 0.000 0.526 286 K N 1.676 121.565 120.400 -0.852 0.000 2.062 286 K HA -0.079 4.241 4.320 0.001 0.000 0.205 286 K C 1.957 178.283 176.600 -0.458 0.000 1.051 286 K CA 2.184 57.920 56.287 -0.919 0.000 0.941 286 K CB -0.869 30.741 32.500 -1.484 0.000 0.719 286 K HN 0.053 nan 8.250 nan 0.000 0.440 287 V N 1.399 121.103 119.914 -0.350 0.000 2.407 287 V HA -0.196 3.925 4.120 0.001 0.000 0.248 287 V C 2.439 178.546 176.094 0.021 0.000 1.055 287 V CA 2.008 64.229 62.300 -0.132 0.000 1.049 287 V CB -0.480 31.327 31.823 -0.027 0.000 0.662 287 V HN 0.314 nan 8.190 nan 0.000 0.455 288 R N -0.193 120.320 120.500 0.022 0.000 2.092 288 R HA -0.060 4.281 4.340 0.001 0.000 0.231 288 R C 2.434 178.773 176.300 0.064 0.000 1.119 288 R CA 1.317 57.472 56.100 0.091 0.000 0.970 288 R CB -0.479 29.881 30.300 0.099 0.000 0.864 288 R HN 0.539 nan 8.270 nan 0.000 0.440 289 A N 1.168 123.990 122.820 0.003 0.000 1.902 289 A HA -0.134 4.186 4.320 0.001 0.000 0.217 289 A C 2.099 179.624 177.584 -0.100 0.000 1.181 289 A CA 1.112 53.130 52.037 -0.031 0.000 0.623 289 A CB -0.411 18.548 19.000 -0.068 0.000 0.818 289 A HN 0.176 nan 8.150 nan 0.000 0.443 290 I N -2.015 118.427 120.570 -0.213 0.000 2.226 290 I HA -0.280 3.891 4.170 0.001 0.000 0.245 290 I C 2.203 178.135 176.117 -0.307 0.000 1.100 290 I CA 1.500 62.594 61.300 -0.342 0.000 1.374 290 I CB -0.289 37.387 38.000 -0.541 0.000 1.057 290 I HN 0.437 nan 8.210 nan 0.000 0.413 291 Y N 0.193 120.476 120.300 -0.029 0.000 2.519 291 Y HA -0.089 4.462 4.550 0.001 0.000 0.287 291 Y C 2.550 178.467 175.900 0.029 0.000 1.128 291 Y CA 0.547 58.649 58.100 0.003 0.000 1.282 291 Y CB -0.096 38.362 38.460 -0.003 0.000 1.027 291 Y HN 0.180 nan 8.280 nan 0.000 0.551 292 Q N -0.809 119.083 119.800 0.153 0.000 2.245 292 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 292 Q C 0.173 176.249 176.000 0.126 0.000 0.955 292 Q CA 0.430 56.311 55.803 0.130 0.000 0.870 292 Q CB 0.075 28.887 28.738 0.123 0.000 0.945 292 Q HN 0.280 nan 8.270 nan 0.000 0.461 293 F N 1.374 121.288 119.950 -0.060 0.000 2.406 293 F HA 0.062 4.590 4.527 0.001 0.000 0.327 293 F C 0.067 175.838 175.800 -0.047 0.000 1.153 293 F CA -0.417 57.528 58.000 -0.091 0.000 1.218 293 F CB 0.805 39.733 39.000 -0.121 0.000 1.215 293 F HN -0.131 nan 8.300 nan 0.000 0.570 294 D N 2.981 123.198 120.400 -0.304 0.000 2.163 294 D HA 0.282 4.923 4.640 0.001 0.000 0.248 294 D C -0.815 175.470 176.300 -0.025 0.000 1.035 294 D CA -0.257 53.660 54.000 -0.138 0.000 0.872 294 D CB 1.693 42.370 40.800 -0.206 0.000 1.183 294 D HN 0.307 nan 8.370 nan 0.000 0.445 295 M N 2.521 122.133 119.600 0.019 0.000 2.066 295 M HA 0.550 5.030 4.480 0.001 0.000 0.340 295 M C -0.812 175.477 176.300 -0.018 0.000 1.053 295 M CA -0.469 54.852 55.300 0.037 0.000 0.983 295 M CB 0.793 33.430 32.600 0.062 0.000 1.520 295 M HN 0.388 nan 8.290 nan 0.000 0.428 296 A N 4.195 126.964 122.820 -0.086 0.000 2.240 296 A HA 0.888 5.208 4.320 0.001 0.000 0.292 296 A C -0.996 176.422 177.584 -0.276 0.000 1.121 296 A CA -0.655 51.278 52.037 -0.173 0.000 0.851 296 A CB 0.852 19.753 19.000 -0.166 0.000 1.167 296 A HN 0.718 nan 8.150 nan 0.000 0.503 297 V N -0.644 119.122 119.914 -0.246 0.000 2.760 297 V HA 0.467 4.588 4.120 0.001 0.000 0.309 297 V C -1.384 174.653 176.094 -0.094 0.000 1.077 297 V CA -0.320 61.877 62.300 -0.172 0.000 0.910 297 V CB 1.430 33.205 31.823 -0.080 0.000 1.008 297 V HN 0.814 nan 8.190 nan 0.000 0.424 298 Y N 2.070 122.243 120.300 -0.212 0.000 2.331 298 Y HA 0.631 5.182 4.550 0.001 0.000 0.326 298 Y C -0.245 175.715 175.900 0.100 0.000 1.020 298 Y CA -0.167 57.911 58.100 -0.037 0.000 1.136 298 Y CB 2.026 40.470 38.460 -0.026 0.000 1.157 298 Y HN 0.668 nan 8.280 nan 0.000 0.444 299 T N 6.737 121.304 114.554 0.021 0.000 2.772 299 T HA 0.322 4.673 4.350 0.001 0.000 0.288 299 T C -0.656 174.035 174.700 -0.014 0.000 0.994 299 T CA -0.846 61.319 62.100 0.109 0.000 0.951 299 T CB 0.593 69.507 68.868 0.077 0.000 0.933 299 T HN 0.481 nan 8.240 nan 0.000 0.447 300 K N 3.705 124.170 120.400 0.109 0.000 2.206 300 K HA 0.358 4.679 4.320 0.001 0.000 0.268 300 K C -0.295 176.218 176.600 -0.145 0.000 1.111 300 K CA -0.230 56.035 56.287 -0.036 0.000 0.955 300 K CB 0.280 32.895 32.500 0.192 0.000 1.406 300 K HN 0.577 nan 8.250 nan 0.000 0.427 301 I N 4.219 124.652 120.570 -0.229 0.000 2.308 301 I HA 0.144 4.314 4.170 0.001 0.000 0.293 301 I C -0.200 175.747 176.117 -0.284 0.000 1.078 301 I CA -0.444 60.759 61.300 -0.162 0.000 1.292 301 I CB 0.042 37.980 38.000 -0.105 0.000 1.423 301 I HN 0.268 nan 8.210 nan 0.000 0.493 302 F N 6.760 126.585 119.950 -0.209 0.000 2.385 302 F HA 0.552 5.080 4.527 0.001 0.000 0.336 302 F C 0.101 175.766 175.800 -0.225 0.000 1.100 302 F CA -0.411 57.418 58.000 -0.286 0.000 1.116 302 F CB 1.019 39.571 39.000 -0.747 0.000 1.166 302 F HN 0.202 nan 8.300 nan 0.000 0.511 303 L N 2.901 124.267 121.223 0.238 0.000 2.408 303 L HA 0.516 4.857 4.340 0.001 0.000 0.268 303 L C -0.790 176.219 176.870 0.232 0.000 0.986 303 L CA -1.053 53.899 54.840 0.187 0.000 0.820 303 L CB 2.132 44.225 42.059 0.057 0.000 1.303 303 L HN 0.369 nan 8.230 nan 0.000 0.411 304 K N 2.268 122.691 120.400 0.039 0.000 2.244 304 K HA 0.716 5.037 4.320 0.001 0.000 0.260 304 K C -1.630 174.781 176.600 -0.315 0.000 0.951 304 K CA -0.110 56.152 56.287 -0.041 0.000 0.826 304 K CB 0.888 33.258 32.500 -0.216 0.000 1.108 304 K HN 0.264 nan 8.250 nan 0.000 0.433 305 F N 4.478 124.585 119.950 0.262 0.000 2.579 305 F HA 0.440 4.968 4.527 0.001 0.000 0.324 305 F C -1.339 174.565 175.800 0.173 0.000 1.058 305 F CA -2.018 56.139 58.000 0.262 0.000 0.944 305 F CB 2.113 41.377 39.000 0.439 0.000 1.245 305 F HN 0.501 nan 8.300 nan 0.000 0.477 306 P HA -0.027 nan 4.420 nan 0.000 0.233 306 P C -0.632 176.755 177.300 0.145 0.000 1.167 306 P CA 0.946 64.152 63.100 0.177 0.000 0.770 306 P CB 0.419 32.197 31.700 0.129 0.000 0.837 307 R N -2.048 118.560 120.500 0.180 0.000 2.690 307 R HA 0.464 4.805 4.340 0.001 0.000 0.269 307 R C -1.160 175.103 176.300 -0.061 0.000 1.037 307 R CA -1.036 55.086 56.100 0.037 0.000 0.877 307 R CB 0.917 31.219 30.300 0.004 0.000 1.255 307 R HN -0.301 nan 8.270 nan 0.000 0.467 308 K N 1.072 121.242 120.400 -0.384 0.000 2.185 308 K HA 0.287 4.607 4.320 0.001 0.000 0.271 308 K C -0.275 175.763 176.600 -0.937 0.000 1.013 308 K CA -0.203 55.393 56.287 -1.151 0.000 0.943 308 K CB 0.468 32.172 32.500 -1.326 0.000 0.998 308 K HN 0.626 nan 8.250 nan 0.000 0.468 309 F N -1.788 117.487 119.950 -1.125 0.000 2.974 309 F HA 0.294 4.822 4.527 0.001 0.000 0.357 309 F C -0.548 174.794 175.800 -0.763 0.000 1.114 309 F CA -1.271 56.318 58.000 -0.685 0.000 1.099 309 F CB -0.304 38.406 39.000 -0.484 0.000 1.205 309 F HN 0.482 nan 8.300 nan 0.000 0.535 310 W N 1.420 122.061 121.300 -1.098 0.000 2.578 310 W HA 0.907 5.567 4.660 0.001 0.000 0.364 310 W C -2.874 173.308 176.519 -0.561 0.000 1.144 310 W CA -2.753 53.955 57.345 -1.062 0.000 1.242 310 W CB -0.725 28.040 29.460 -1.158 0.000 1.382 310 W HN -0.330 nan 8.180 nan 0.000 0.625 311 P HA 0.259 nan 4.420 nan 0.000 0.274 311 P C -1.022 176.246 177.300 -0.053 0.000 1.231 311 P CA -0.251 62.774 63.100 -0.125 0.000 0.790 311 P CB 1.046 32.729 31.700 -0.029 0.000 0.951 312 E N 0.038 120.179 120.200 -0.099 0.000 2.336 312 E HA 0.709 5.059 4.350 0.001 0.000 0.267 312 E C -0.394 176.162 176.600 -0.073 0.000 0.906 312 E CA -0.892 55.474 56.400 -0.058 0.000 0.781 312 E CB 2.124 31.769 29.700 -0.091 0.000 1.261 312 E HN 0.699 nan 8.360 nan 0.000 0.436 313 G N 1.358 110.112 108.800 -0.077 0.000 2.359 313 G HA2 -0.081 3.879 3.960 0.001 0.000 0.303 313 G HA3 -0.081 3.879 3.960 0.001 0.000 0.303 313 G C -1.275 173.543 174.900 -0.138 0.000 1.293 313 G CA -1.056 43.988 45.100 -0.093 0.000 0.964 313 G HN 0.418 nan 8.290 nan 0.000 0.531 314 K N 0.319 120.617 120.400 -0.169 0.000 2.472 314 K HA 0.401 4.721 4.320 0.001 0.000 0.280 314 K C 1.517 177.831 176.600 -0.478 0.000 1.028 314 K CA 1.506 57.609 56.287 -0.307 0.000 1.045 314 K CB -0.051 32.278 32.500 -0.285 0.000 0.902 314 K HN 2.347 nan 8.250 nan 0.000 0.478 315 G N 4.058 112.463 108.800 -0.657 0.000 2.184 315 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 315 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 315 G C 0.767 175.597 174.900 -0.117 0.000 0.975 315 G CA 0.229 44.969 45.100 -0.599 0.000 0.642 315 G HN 0.682 nan 8.290 nan 0.000 0.536 316 R N 0.552 120.985 120.500 -0.110 0.000 2.307 316 R HA 0.140 4.480 4.340 0.001 0.000 0.199 316 R C 1.993 178.307 176.300 0.022 0.000 1.000 316 R CA 0.969 57.063 56.100 -0.011 0.000 1.023 316 R CB -0.391 29.888 30.300 -0.035 0.000 0.908 316 R HN 0.782 nan 8.270 nan 0.000 0.473 317 E N 0.081 120.222 120.200 -0.099 0.000 2.070 317 E HA -0.134 4.217 4.350 0.001 0.000 0.197 317 E C -0.524 175.839 176.600 -0.394 0.000 1.004 317 E CA 1.009 57.194 56.400 -0.358 0.000 0.805 317 E CB 0.132 29.447 29.700 -0.641 0.000 0.744 317 E HN 0.110 nan 8.360 nan 0.000 0.451 318 F N -0.169 119.863 119.950 0.136 0.000 2.480 318 F HA 0.408 4.935 4.527 0.001 0.000 0.329 318 F C -0.373 175.643 175.800 0.359 0.000 1.091 318 F CA -1.193 56.915 58.000 0.180 0.000 0.972 318 F CB 1.501 40.610 39.000 0.183 0.000 1.150 318 F HN -0.085 nan 8.300 nan 0.000 0.467 319 F N 0.616 120.763 119.950 0.328 0.000 2.626 319 F HA 0.866 5.393 4.527 0.001 0.000 0.311 319 F C -1.923 174.093 175.800 0.360 0.000 1.088 319 F CA -1.404 56.791 58.000 0.325 0.000 0.949 319 F CB 1.383 40.617 39.000 0.390 0.000 1.322 319 F HN 0.159 nan 8.300 nan 0.000 0.461 320 L N 1.533 123.053 121.223 0.495 0.000 2.323 320 L HA 0.507 4.847 4.340 0.001 0.000 0.265 320 L C -1.697 175.497 176.870 0.540 0.000 1.012 320 L CA -1.245 53.832 54.840 0.396 0.000 0.820 320 L CB 2.371 44.567 42.059 0.229 0.000 1.334 320 L HN 0.721 nan 8.230 nan 0.000 0.427 321 Y N 1.191 121.687 120.300 0.325 0.000 2.338 321 Y HA 0.583 5.133 4.550 0.001 0.000 0.328 321 Y C -0.085 175.957 175.900 0.237 0.000 0.965 321 Y CA -1.367 56.905 58.100 0.287 0.000 1.208 321 Y CB 1.597 40.239 38.460 0.303 0.000 1.132 321 Y HN 0.555 nan 8.280 nan 0.000 0.469 322 A N 4.971 127.738 122.820 -0.088 0.000 3.037 322 A HA 0.347 4.667 4.320 0.001 0.000 0.272 322 A C 0.490 177.856 177.584 -0.363 0.000 1.723 322 A CA 0.097 52.063 52.037 -0.117 0.000 1.413 322 A CB -0.878 18.196 19.000 0.124 0.000 1.112 322 A HN 0.645 nan 8.150 nan 0.000 0.606 323 S N 0.813 116.241 115.700 -0.452 0.000 2.593 323 S HA 0.225 4.695 4.470 0.001 0.000 0.269 323 S C 1.607 176.147 174.600 -0.100 0.000 1.334 323 S CA 0.098 58.107 58.200 -0.318 0.000 1.015 323 S CB 0.571 63.778 63.200 0.011 0.000 0.912 323 S HN 1.087 nan 8.310 nan 0.000 0.541 324 S N 2.812 118.482 115.700 -0.050 0.000 2.561 324 S HA 0.071 4.542 4.470 0.001 0.000 0.225 324 S C 0.770 175.360 174.600 -0.017 0.000 0.977 324 S CA 0.007 58.196 58.200 -0.018 0.000 0.926 324 S CB -0.200 62.996 63.200 -0.007 0.000 0.769 324 S HN 0.707 nan 8.310 nan 0.000 0.533 325 R N 2.172 122.661 120.500 -0.020 0.000 2.204 325 R HA 0.300 4.640 4.340 0.001 0.000 0.341 325 R C -0.067 176.241 176.300 0.013 0.000 1.035 325 R CA -0.680 55.401 56.100 -0.031 0.000 0.887 325 R CB 0.496 30.717 30.300 -0.131 0.000 1.114 325 R HN 0.270 nan 8.270 nan 0.000 0.473 326 R N 2.811 123.317 120.500 0.011 0.000 2.537 326 R HA -0.033 4.307 4.340 0.001 0.000 0.281 326 R C 0.563 176.853 176.300 -0.018 0.000 0.988 326 R CA 1.792 57.902 56.100 0.017 0.000 1.077 326 R CB 0.213 30.548 30.300 0.059 0.000 0.932 326 R HN 0.979 nan 8.270 nan 0.000 0.409 327 G N 2.977 111.661 108.800 -0.193 0.000 2.162 327 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 327 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 327 G C -0.422 174.296 174.900 -0.303 0.000 0.976 327 G CA 0.391 45.184 45.100 -0.511 0.000 0.655 327 G HN 0.695 nan 8.290 nan 0.000 0.533 328 Y N 1.163 121.323 120.300 -0.233 0.000 2.486 328 Y HA 0.452 5.002 4.550 0.001 0.000 0.348 328 Y C 1.128 177.027 175.900 -0.002 0.000 1.000 328 Y CA -0.841 57.161 58.100 -0.162 0.000 1.253 328 Y CB -0.506 37.965 38.460 0.017 0.000 1.140 328 Y HN 0.361 nan 8.280 nan 0.000 0.526 329 Y N 2.859 122.971 120.300 -0.314 0.000 2.973 329 Y HA -0.328 4.223 4.550 0.001 0.000 0.210 329 Y C 1.582 177.489 175.900 0.012 0.000 1.191 329 Y CA 0.545 58.480 58.100 -0.275 0.000 0.991 329 Y CB -1.113 37.167 38.460 -0.300 0.000 1.231 329 Y HN 0.841 nan 8.280 nan 0.000 0.504 330 G N -0.764 108.010 108.800 -0.043 0.000 2.595 330 G HA2 0.245 4.205 3.960 0.001 0.000 0.213 330 G HA3 0.245 4.205 3.960 0.001 0.000 0.213 330 G C 0.154 175.103 174.900 0.082 0.000 1.141 330 G CA 0.643 45.780 45.100 0.063 0.000 0.806 330 G HN 0.188 nan 8.290 nan 0.000 0.530 331 V N 0.590 120.407 119.914 -0.162 0.000 2.444 331 V HA 0.534 4.655 4.120 0.001 0.000 0.294 331 V C -1.207 174.658 176.094 -0.382 0.000 1.022 331 V CA -1.038 61.158 62.300 -0.172 0.000 0.850 331 V CB 1.188 32.792 31.823 -0.365 0.000 0.992 331 V HN 0.276 nan 8.190 nan 0.000 0.426 332 W N 2.511 123.572 121.300 -0.399 0.000 2.639 332 W HA 0.755 5.415 4.660 0.001 0.000 0.347 332 W C -0.014 176.121 176.519 -0.641 0.000 1.067 332 W CA -0.449 56.474 57.345 -0.703 0.000 1.218 332 W CB 1.537 30.036 29.460 -1.601 0.000 1.393 332 W HN 0.463 nan 8.180 nan 0.000 0.557 333 Q N 2.026 121.607 119.800 -0.365 0.000 2.305 333 Q HA 0.357 4.697 4.340 0.001 0.000 0.271 333 Q C -1.258 174.297 176.000 -0.741 0.000 1.046 333 Q CA -0.737 54.763 55.803 -0.505 0.000 0.798 333 Q CB 2.150 30.638 28.738 -0.416 0.000 1.286 333 Q HN 0.554 nan 8.270 nan 0.000 0.435 334 E N 2.205 121.995 120.200 -0.684 0.000 2.212 334 E HA 0.349 4.699 4.350 0.001 0.000 0.268 334 E C -1.228 174.959 176.600 -0.688 0.000 0.902 334 E CA -0.607 55.427 56.400 -0.609 0.000 0.779 334 E CB 0.820 30.307 29.700 -0.354 0.000 1.172 334 E HN 0.512 nan 8.360 nan 0.000 0.409 335 F N 1.615 121.522 119.950 -0.072 0.000 2.986 335 F HA 0.176 4.703 4.527 0.001 0.000 0.297 335 F C 1.336 177.063 175.800 -0.121 0.000 1.210 335 F CA -0.410 57.495 58.000 -0.158 0.000 1.346 335 F CB 0.109 39.111 39.000 0.004 0.000 1.007 335 F HN 0.691 nan 8.300 nan 0.000 0.512 336 E N 0.566 120.784 120.200 0.030 0.000 2.118 336 E HA -0.238 4.112 4.350 0.001 0.000 0.195 336 E C 1.414 177.969 176.600 -0.074 0.000 0.992 336 E CA 1.431 57.844 56.400 0.021 0.000 0.804 336 E CB -0.190 29.511 29.700 0.003 0.000 0.741 336 E HN 0.473 nan 8.360 nan 0.000 0.458 337 K N 0.348 120.615 120.400 -0.222 0.000 2.044 337 K HA -0.079 4.241 4.320 0.001 0.000 0.204 337 K C 2.339 178.598 176.600 -0.568 0.000 1.049 337 K CA 1.440 57.518 56.287 -0.349 0.000 0.945 337 K CB -0.041 32.135 32.500 -0.541 0.000 0.724 337 K HN 0.023 nan 8.250 nan 0.000 0.440 338 Q N -0.215 119.107 119.800 -0.798 0.000 2.046 338 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 338 Q C 0.103 175.765 176.000 -0.563 0.000 0.975 338 Q CA 1.393 56.644 55.803 -0.921 0.000 0.836 338 Q CB 0.146 28.103 28.738 -1.302 0.000 0.896 338 Q HN 0.388 nan 8.270 nan 0.000 0.428 339 Y N -1.383 118.914 120.300 -0.005 0.000 2.490 339 Y HA 0.282 4.832 4.550 0.001 0.000 0.346 339 Y C -1.930 174.015 175.900 0.074 0.000 1.023 339 Y CA -2.186 55.933 58.100 0.032 0.000 1.142 339 Y CB 1.136 39.597 38.460 0.002 0.000 1.126 339 Y HN 0.092 nan 8.280 nan 0.000 0.647 340 P HA -0.219 nan 4.420 nan 0.000 0.216 340 P C 0.706 178.078 177.300 0.120 0.000 1.154 340 P CA 1.748 64.913 63.100 0.110 0.000 0.865 340 P CB 0.413 32.156 31.700 0.071 0.000 0.789 341 D N -1.976 118.496 120.400 0.120 0.000 2.368 341 D HA 0.218 4.858 4.640 0.001 0.000 0.218 341 D C 1.560 177.932 176.300 0.120 0.000 1.112 341 D CA 0.118 54.176 54.000 0.096 0.000 0.834 341 D CB 0.264 41.096 40.800 0.054 0.000 0.953 341 D HN 0.075 nan 8.370 nan 0.000 0.505 342 A N 1.172 124.099 122.820 0.178 0.000 2.014 342 A HA -0.138 4.183 4.320 0.001 0.000 0.218 342 A C 0.922 178.656 177.584 0.251 0.000 1.163 342 A CA 0.506 52.654 52.037 0.184 0.000 0.652 342 A CB -0.050 19.052 19.000 0.170 0.000 0.808 342 A HN 0.185 nan 8.150 nan 0.000 0.449 343 N N -1.670 117.244 118.700 0.357 0.000 2.780 343 N HA -0.121 4.620 4.740 0.001 0.000 0.248 343 N C -0.624 175.275 175.510 0.647 0.000 1.102 343 N CA 1.020 54.389 53.050 0.531 0.000 0.697 343 N CB -1.868 36.850 38.487 0.384 0.000 1.028 343 N HN 0.268 nan 8.380 nan 0.000 0.554 344 V N 0.638 120.894 119.914 0.570 0.000 2.667 344 V HA 0.609 4.729 4.120 0.001 0.000 0.308 344 V C 0.661 177.026 176.094 0.451 0.000 1.048 344 V CA -0.664 61.972 62.300 0.560 0.000 0.928 344 V CB 2.496 34.662 31.823 0.572 0.000 1.004 344 V HN 0.135 nan 8.190 nan 0.000 0.444 345 L N 3.771 125.226 121.223 0.386 0.000 2.323 345 L HA 0.670 5.010 4.340 0.001 0.000 0.265 345 L C -1.289 175.730 176.870 0.248 0.000 1.012 345 L CA -0.921 54.004 54.840 0.141 0.000 0.820 345 L CB 2.172 44.313 42.059 0.136 0.000 1.334 345 L HN 0.446 nan 8.230 nan 0.000 0.427 346 L N 2.032 123.267 121.223 0.021 0.000 2.406 346 L HA 0.652 4.992 4.340 0.001 0.000 0.272 346 L C -1.280 175.336 176.870 -0.423 0.000 0.980 346 L CA -0.362 54.365 54.840 -0.189 0.000 0.831 346 L CB 1.842 43.853 42.059 -0.080 0.000 1.253 346 L HN 0.293 nan 8.230 nan 0.000 0.406 347 V N 4.744 124.267 119.914 -0.651 0.000 2.555 347 V HA 0.713 4.834 4.120 0.001 0.000 0.302 347 V C -0.381 175.384 176.094 -0.548 0.000 1.038 347 V CA 0.031 61.721 62.300 -1.018 0.000 0.887 347 V CB 2.184 32.962 31.823 -1.742 0.000 0.991 347 V HN 0.937 nan 8.190 nan 0.000 0.434 348 T N 6.387 120.683 114.554 -0.431 0.000 2.797 348 T HA 0.679 5.029 4.350 0.001 0.000 0.279 348 T C -0.430 174.134 174.700 -0.227 0.000 0.991 348 T CA -0.251 61.679 62.100 -0.283 0.000 0.979 348 T CB 1.407 70.180 68.868 -0.158 0.000 0.943 348 T HN 1.001 nan 8.240 nan 0.000 0.444 349 V N 0.696 120.488 119.914 -0.202 0.000 3.126 349 V HA 1.032 5.153 4.120 0.001 0.000 0.314 349 V C -0.243 175.818 176.094 -0.055 0.000 1.138 349 V CA -0.892 61.338 62.300 -0.116 0.000 1.034 349 V CB 1.843 33.539 31.823 -0.212 0.000 1.075 349 V HN 1.024 nan 8.190 nan 0.000 0.442 350 T N -2.473 112.110 114.554 0.049 0.000 2.754 350 T HA 0.639 4.990 4.350 0.001 0.000 0.296 350 T C 0.004 174.705 174.700 0.002 0.000 1.205 350 T CA 0.494 62.614 62.100 0.033 0.000 1.009 350 T CB 1.425 70.345 68.868 0.086 0.000 1.368 350 T HN 1.625 nan 8.240 nan 0.000 0.509 351 D N 0.380 120.753 120.400 -0.046 0.000 3.574 351 D HA -0.283 4.357 4.640 0.001 0.000 0.153 351 D C 1.312 177.535 176.300 -0.129 0.000 0.965 351 D CA 2.204 56.152 54.000 -0.087 0.000 1.047 351 D CB -1.010 39.779 40.800 -0.018 0.000 0.492 351 D HN 0.837 nan 8.370 nan 0.000 0.492 352 E N -0.310 119.840 120.200 -0.084 0.000 2.097 352 E HA -0.228 4.123 4.350 0.001 0.000 0.196 352 E C 1.986 178.532 176.600 -0.090 0.000 1.000 352 E CA 1.373 57.715 56.400 -0.097 0.000 0.804 352 E CB -0.166 29.506 29.700 -0.048 0.000 0.740 352 E HN 0.351 nan 8.360 nan 0.000 0.454 353 E N 0.381 120.546 120.200 -0.059 0.000 2.106 353 E HA -0.109 4.241 4.350 0.001 0.000 0.192 353 E C 2.260 178.811 176.600 -0.080 0.000 0.984 353 E CA 0.643 57.000 56.400 -0.072 0.000 0.806 353 E CB -0.155 29.474 29.700 -0.119 0.000 0.750 353 E HN 0.067 nan 8.360 nan 0.000 0.458 354 S N 0.719 116.367 115.700 -0.086 0.000 2.359 354 S HA -0.133 4.338 4.470 0.001 0.000 0.224 354 S C 1.915 176.464 174.600 -0.085 0.000 1.035 354 S CA 1.012 59.177 58.200 -0.060 0.000 1.018 354 S CB -0.112 63.051 63.200 -0.062 0.000 0.876 354 S HN 0.245 nan 8.310 nan 0.000 0.448 355 R N 0.661 121.007 120.500 -0.257 0.000 2.120 355 R HA -0.002 4.339 4.340 0.001 0.000 0.234 355 R C 2.587 178.842 176.300 -0.075 0.000 1.123 355 R CA 1.072 56.920 56.100 -0.419 0.000 0.975 355 R CB -0.224 29.579 30.300 -0.828 0.000 0.866 355 R HN 0.315 nan 8.270 nan 0.000 0.446 356 R N 1.116 121.585 120.500 -0.050 0.000 2.066 356 R HA -0.074 4.266 4.340 0.001 0.000 0.232 356 R C 2.140 178.489 176.300 0.082 0.000 1.131 356 R CA 1.320 57.440 56.100 0.034 0.000 0.955 356 R CB -0.173 30.143 30.300 0.026 0.000 0.851 356 R HN 0.141 nan 8.270 nan 0.000 0.432 357 I N 0.979 121.588 120.570 0.066 0.000 2.315 357 I HA -0.221 3.949 4.170 0.001 0.000 0.248 357 I C 2.069 178.262 176.117 0.127 0.000 1.117 357 I CA 1.325 62.684 61.300 0.099 0.000 1.404 357 I CB -0.242 37.807 38.000 0.082 0.000 1.071 357 I HN 0.295 nan 8.210 nan 0.000 0.419 358 E N 0.502 120.798 120.200 0.160 0.000 2.204 358 E HA -0.256 4.094 4.350 0.001 0.000 0.195 358 E C 1.799 178.511 176.600 0.187 0.000 0.990 358 E CA 0.955 57.477 56.400 0.203 0.000 0.821 358 E CB -0.083 29.826 29.700 0.348 0.000 0.750 358 E HN 0.616 nan 8.360 nan 0.000 0.477 359 Q N 0.290 120.210 119.800 0.199 0.000 2.444 359 Q HA -0.020 4.321 4.340 0.001 0.000 0.206 359 Q C 0.573 176.642 176.000 0.115 0.000 0.948 359 Q CA 0.168 56.070 55.803 0.165 0.000 0.946 359 Q CB 0.253 29.107 28.738 0.193 0.000 1.027 359 Q HN 0.318 nan 8.270 nan 0.000 0.513 360 Q N -0.773 119.093 119.800 0.109 0.000 2.552 360 Q HA 0.521 4.861 4.340 0.001 0.000 0.289 360 Q C -0.515 175.535 176.000 0.083 0.000 1.097 360 Q CA -0.925 54.933 55.803 0.092 0.000 0.812 360 Q CB 1.165 29.963 28.738 0.099 0.000 1.460 360 Q HN -0.004 nan 8.270 nan 0.000 0.452 361 S N -0.137 115.606 115.700 0.073 0.000 2.593 361 S HA 0.058 4.529 4.470 0.001 0.000 0.269 361 S C 0.023 174.665 174.600 0.069 0.000 1.334 361 S CA -0.012 58.226 58.200 0.064 0.000 1.015 361 S CB 0.653 63.886 63.200 0.054 0.000 0.912 361 S HN 0.650 nan 8.310 nan 0.000 0.541 362 D N 0.696 121.134 120.400 0.062 0.000 2.178 362 D HA -0.116 4.525 4.640 0.001 0.000 0.201 362 D C 1.847 178.183 176.300 0.060 0.000 0.980 362 D CA 1.555 55.593 54.000 0.063 0.000 0.842 362 D CB -0.272 40.563 40.800 0.059 0.000 0.948 362 D HN 0.890 nan 8.370 nan 0.000 0.472 363 E N 0.399 120.632 120.200 0.055 0.000 2.106 363 E HA -0.259 4.092 4.350 0.001 0.000 0.192 363 E C 1.866 178.501 176.600 0.057 0.000 0.984 363 E CA 0.959 57.390 56.400 0.051 0.000 0.806 363 E CB 0.063 29.790 29.700 0.045 0.000 0.750 363 E HN 0.077 nan 8.360 nan 0.000 0.458 364 Q N 0.371 120.211 119.800 0.066 0.000 2.119 364 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 364 Q C 1.972 178.027 176.000 0.093 0.000 0.972 364 Q CA 2.267 58.117 55.803 0.079 0.000 0.847 364 Q CB -0.340 28.449 28.738 0.085 0.000 0.903 364 Q HN 0.238 nan 8.270 nan 0.000 0.433 365 T N 0.293 114.905 114.554 0.096 0.000 2.777 365 T HA -0.145 4.205 4.350 0.001 0.000 0.266 365 T C 1.552 176.276 174.700 0.040 0.000 1.040 365 T CA 1.499 63.666 62.100 0.111 0.000 1.141 365 T CB -0.219 68.721 68.868 0.120 0.000 0.868 365 T HN 0.361 nan 8.240 nan 0.000 0.444 366 K N 1.147 121.569 120.400 0.037 0.000 2.097 366 K HA -0.028 4.293 4.320 0.001 0.000 0.206 366 K C 2.373 178.983 176.600 0.018 0.000 1.049 366 K CA 1.240 57.538 56.287 0.018 0.000 0.933 366 K CB -0.285 32.236 32.500 0.034 0.000 0.717 366 K HN 0.273 nan 8.250 nan 0.000 0.442 367 A N 1.090 123.933 122.820 0.038 0.000 1.930 367 A HA -0.151 4.170 4.320 0.001 0.000 0.217 367 A C 1.792 179.401 177.584 0.041 0.000 1.175 367 A CA 1.545 53.608 52.037 0.044 0.000 0.627 367 A CB -0.381 18.653 19.000 0.057 0.000 0.815 367 A HN 0.486 nan 8.150 nan 0.000 0.443 368 E N -0.305 119.924 120.200 0.048 0.000 2.072 368 E HA -0.122 4.229 4.350 0.001 0.000 0.191 368 E C 1.807 178.337 176.600 -0.118 0.000 0.985 368 E CA 1.146 57.592 56.400 0.076 0.000 0.801 368 E CB -0.249 29.587 29.700 0.227 0.000 0.750 368 E HN 0.693 nan 8.360 nan 0.000 0.452 369 I N 0.638 121.029 120.570 -0.297 0.000 2.315 369 I HA -0.248 3.922 4.170 0.001 0.000 0.248 369 I C 2.219 178.286 176.117 -0.083 0.000 1.117 369 I CA 0.628 61.691 61.300 -0.395 0.000 1.404 369 I CB -0.100 37.697 38.000 -0.338 0.000 1.071 369 I HN 0.176 nan 8.210 nan 0.000 0.419 370 M N -0.095 119.504 119.600 -0.002 0.000 2.159 370 M HA -0.205 4.275 4.480 0.001 0.000 0.263 370 M C 2.232 178.529 176.300 -0.006 0.000 1.063 370 M CA 1.680 57.000 55.300 0.033 0.000 1.110 370 M CB -1.208 31.423 32.600 0.051 0.000 1.374 370 M HN 0.319 nan 8.290 nan 0.000 0.411 371 Q N -0.562 119.244 119.800 0.010 0.000 2.084 371 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 371 Q C 2.277 178.281 176.000 0.006 0.000 0.978 371 Q CA 1.331 57.152 55.803 0.030 0.000 0.844 371 Q CB -0.191 28.601 28.738 0.090 0.000 0.898 371 Q HN 0.328 nan 8.270 nan 0.000 0.426 372 V N 1.196 121.094 119.914 -0.027 0.000 2.261 372 V HA -0.264 3.856 4.120 0.001 0.000 0.246 372 V C 2.213 178.134 176.094 -0.289 0.000 1.047 372 V CA 1.592 63.796 62.300 -0.161 0.000 1.015 372 V CB -0.471 31.233 31.823 -0.198 0.000 0.642 372 V HN 0.333 nan 8.190 nan 0.000 0.446 373 L N -0.701 120.409 121.223 -0.189 0.000 2.083 373 L HA -0.173 4.167 4.340 0.001 0.000 0.209 373 L C 2.706 179.517 176.870 -0.098 0.000 1.083 373 L CA 1.547 56.296 54.840 -0.152 0.000 0.752 373 L CB -0.536 41.498 42.059 -0.043 0.000 0.899 373 L HN 0.223 nan 8.230 nan 0.000 0.433 374 R N -0.026 120.411 120.500 -0.105 0.000 2.148 374 R HA -0.133 4.207 4.340 0.001 0.000 0.227 374 R C 2.227 178.494 176.300 -0.054 0.000 1.103 374 R CA 1.067 57.118 56.100 -0.082 0.000 0.983 374 R CB -0.079 30.183 30.300 -0.064 0.000 0.874 374 R HN 0.340 nan 8.270 nan 0.000 0.451 375 K N -0.112 120.249 120.400 -0.064 0.000 2.155 375 K HA -0.013 4.307 4.320 0.001 0.000 0.203 375 K C 1.960 178.514 176.600 -0.077 0.000 1.052 375 K CA 1.124 57.398 56.287 -0.022 0.000 0.948 375 K CB 0.054 32.597 32.500 0.072 0.000 0.728 375 K HN 0.138 nan 8.250 nan 0.000 0.448 376 M N -0.421 119.020 119.600 -0.266 0.000 2.254 376 M HA -0.036 4.445 4.480 0.001 0.000 0.265 376 M C 0.149 176.032 176.300 -0.694 0.000 1.066 376 M CA 1.376 56.356 55.300 -0.534 0.000 1.123 376 M CB 0.291 32.211 32.600 -1.132 0.000 1.388 376 M HN -0.041 nan 8.290 nan 0.000 0.425 377 F N -0.104 119.784 119.950 -0.103 0.000 2.471 377 F HA 0.291 4.818 4.527 0.001 0.000 0.318 377 F C -1.727 174.040 175.800 -0.055 0.000 1.308 377 F CA -1.839 56.129 58.000 -0.053 0.000 1.162 377 F CB 0.224 39.194 39.000 -0.050 0.000 1.383 377 F HN -0.068 nan 8.300 nan 0.000 0.552 378 P HA -0.078 nan 4.420 nan 0.000 0.223 378 P C 1.626 178.948 177.300 0.038 0.000 1.151 378 P CA 1.002 64.122 63.100 0.033 0.000 0.787 378 P CB 0.270 31.980 31.700 0.016 0.000 0.788 379 G N -0.687 108.152 108.800 0.065 0.000 2.920 379 G HA2 -0.029 3.931 3.960 0.001 0.000 0.208 379 G HA3 -0.029 3.931 3.960 0.001 0.000 0.208 379 G C 0.714 175.633 174.900 0.031 0.000 1.159 379 G CA 0.144 45.270 45.100 0.043 0.000 0.784 379 G HN 0.167 nan 8.290 nan 0.000 0.535 380 K N 0.527 120.948 120.400 0.037 0.000 2.221 380 K HA 0.264 4.585 4.320 0.001 0.000 0.243 380 K C -1.427 175.132 176.600 -0.068 0.000 0.968 380 K CA -0.804 55.474 56.287 -0.015 0.000 0.846 380 K CB 1.869 34.363 32.500 -0.011 0.000 1.141 380 K HN -0.049 nan 8.250 nan 0.000 0.434 381 D N 1.961 122.308 120.400 -0.088 0.000 2.441 381 D HA 0.119 4.759 4.640 0.001 0.000 0.221 381 D C -0.782 175.407 176.300 -0.186 0.000 1.156 381 D CA -0.443 53.496 54.000 -0.103 0.000 0.896 381 D CB 0.324 41.083 40.800 -0.067 0.000 1.028 381 D HN 0.031 nan 8.370 nan 0.000 0.509 382 V N 6.894 126.636 119.914 -0.287 0.000 2.455 382 V HA 0.258 4.379 4.120 0.001 0.000 0.273 382 V C -1.588 174.310 176.094 -0.326 0.000 1.045 382 V CA -1.091 60.870 62.300 -0.564 0.000 0.976 382 V CB 0.908 32.294 31.823 -0.727 0.000 0.993 382 V HN 0.525 nan 8.190 nan 0.000 0.475 383 P HA 0.264 nan 4.420 nan 0.000 0.281 383 P C -0.697 176.703 177.300 0.166 0.000 1.249 383 P CA -0.630 62.484 63.100 0.024 0.000 0.810 383 P CB 0.891 32.681 31.700 0.151 0.000 1.008 384 D N 0.324 120.817 120.400 0.155 0.000 2.414 384 D HA 0.228 4.868 4.640 0.001 0.000 0.242 384 D C 0.487 176.937 176.300 0.250 0.000 1.129 384 D CA 0.388 54.498 54.000 0.184 0.000 0.885 384 D CB 0.596 41.452 40.800 0.094 0.000 1.198 384 D HN 0.360 nan 8.370 nan 0.000 0.437 385 A N 1.669 124.590 122.820 0.169 0.000 2.462 385 A HA 0.228 4.548 4.320 0.001 0.000 0.243 385 A C 1.261 178.790 177.584 -0.092 0.000 1.076 385 A CA -0.013 51.873 52.037 -0.251 0.000 0.773 385 A CB 0.116 18.846 19.000 -0.452 0.000 1.010 385 A HN 0.612 nan 8.150 nan 0.000 0.493 386 T N -1.417 113.076 114.554 -0.102 0.000 3.086 386 T HA 0.281 4.632 4.350 0.001 0.000 0.250 386 T C 0.013 174.681 174.700 -0.054 0.000 1.074 386 T CA 0.582 62.657 62.100 -0.042 0.000 0.988 386 T CB -0.097 68.755 68.868 -0.027 0.000 0.988 386 T HN 0.637 nan 8.240 nan 0.000 0.530 387 D N -0.293 120.069 120.400 -0.062 0.000 2.654 387 D HA 0.592 5.233 4.640 0.001 0.000 0.231 387 D C -1.833 174.588 176.300 0.200 0.000 1.239 387 D CA -0.680 53.338 54.000 0.030 0.000 0.790 387 D CB 2.454 43.185 40.800 -0.115 0.000 1.480 387 D HN 0.262 nan 8.370 nan 0.000 0.442 388 I N 1.605 122.349 120.570 0.290 0.000 2.841 388 I HA 0.555 4.725 4.170 0.001 0.000 0.298 388 I C -2.145 174.076 176.117 0.174 0.000 1.304 388 I CA -0.927 60.513 61.300 0.232 0.000 1.019 388 I CB 1.984 40.041 38.000 0.095 0.000 1.282 388 I HN 0.311 nan 8.210 nan 0.000 0.432 389 L N 8.104 129.299 121.223 -0.047 0.000 2.372 389 L HA 0.619 4.960 4.340 0.001 0.000 0.274 389 L C -1.673 175.199 176.870 0.005 0.000 0.988 389 L CA -0.401 54.399 54.840 -0.068 0.000 0.833 389 L CB 1.720 43.559 42.059 -0.367 0.000 1.236 389 L HN 0.316 nan 8.230 nan 0.000 0.410 390 V N 6.951 126.886 119.914 0.036 0.000 2.293 390 V HA 0.466 4.586 4.120 0.001 0.000 0.275 390 V C -2.022 174.104 176.094 0.053 0.000 1.021 390 V CA -1.299 61.036 62.300 0.058 0.000 0.815 390 V CB 0.955 32.816 31.823 0.065 0.000 1.025 390 V HN 0.718 nan 8.190 nan 0.000 0.448 391 P HA 0.316 nan 4.420 nan 0.000 0.271 391 P C -0.201 177.098 177.300 -0.002 0.000 1.216 391 P CA -0.175 62.915 63.100 -0.017 0.000 0.776 391 P CB 0.489 32.258 31.700 0.116 0.000 0.881 392 R N 2.128 122.555 120.500 -0.122 0.000 2.983 392 R HA 0.164 4.504 4.340 0.001 0.000 0.300 392 R C 0.302 176.645 176.300 0.070 0.000 1.367 392 R CA -0.146 55.977 56.100 0.039 0.000 1.564 392 R CB -0.061 30.260 30.300 0.035 0.000 1.314 392 R HN 0.623 nan 8.270 nan 0.000 0.622 393 W N -0.291 121.106 121.300 0.163 0.000 2.363 393 W HA -0.198 4.462 4.660 0.001 0.000 0.296 393 W C 1.836 178.504 176.519 0.249 0.000 1.212 393 W CA 0.520 57.969 57.345 0.172 0.000 1.260 393 W CB -0.076 29.467 29.460 0.138 0.000 1.131 393 W HN 0.547 nan 8.180 nan 0.000 0.530 394 W N 0.683 122.154 121.300 0.285 0.000 2.436 394 W HA -0.110 4.550 4.660 0.001 0.000 0.284 394 W C 2.112 178.708 176.519 0.129 0.000 1.225 394 W CA 1.866 59.320 57.345 0.180 0.000 1.271 394 W CB -0.603 28.929 29.460 0.120 0.000 1.114 394 W HN -0.356 nan 8.180 nan 0.000 0.559 395 S N -0.187 115.530 115.700 0.028 0.000 2.489 395 S HA -0.113 4.357 4.470 0.001 0.000 0.228 395 S C 0.283 174.780 174.600 -0.172 0.000 0.995 395 S CA 0.580 58.622 58.200 -0.264 0.000 0.934 395 S CB -0.490 62.645 63.200 -0.109 0.000 0.771 395 S HN 0.165 nan 8.310 nan 0.000 0.522 396 D N 2.184 122.574 120.400 -0.017 0.000 2.358 396 D HA 0.014 4.654 4.640 0.001 0.000 0.258 396 D C 1.267 177.513 176.300 -0.090 0.000 1.223 396 D CA -0.304 53.681 54.000 -0.024 0.000 0.886 396 D CB 0.651 41.562 40.800 0.185 0.000 1.120 396 D HN 0.323 nan 8.370 nan 0.000 0.482 397 R N 3.210 123.512 120.500 -0.330 0.000 2.303 397 R HA -0.111 4.230 4.340 0.001 0.000 0.225 397 R C 1.068 177.200 176.300 -0.280 0.000 1.114 397 R CA 1.098 56.989 56.100 -0.348 0.000 1.007 397 R CB -0.435 29.598 30.300 -0.446 0.000 0.861 397 R HN 0.382 nan 8.270 nan 0.000 0.471 398 F N -1.097 118.793 119.950 -0.100 0.000 2.765 398 F HA 0.220 4.747 4.527 0.001 0.000 0.302 398 F C 0.669 176.007 175.800 -0.769 0.000 1.111 398 F CA -0.207 57.558 58.000 -0.391 0.000 1.359 398 F CB 0.325 39.028 39.000 -0.496 0.000 1.097 398 F HN -0.061 nan 8.300 nan 0.000 0.577 399 Y N -1.700 118.754 120.300 0.257 0.000 2.844 399 Y HA 0.158 4.708 4.550 0.001 0.000 0.256 399 Y C 0.812 176.826 175.900 0.191 0.000 1.134 399 Y CA -0.719 57.543 58.100 0.271 0.000 1.209 399 Y CB 0.247 38.991 38.460 0.474 0.000 1.418 399 Y HN -0.378 nan 8.280 nan 0.000 0.459 400 K N 1.239 121.821 120.400 0.302 0.000 3.035 400 K HA -0.131 4.190 4.320 0.001 0.000 0.262 400 K C 0.150 176.963 176.600 0.354 0.000 1.024 400 K CA 1.142 57.558 56.287 0.215 0.000 0.748 400 K CB -1.767 30.799 32.500 0.109 0.000 1.247 400 K HN 0.817 nan 8.250 nan 0.000 0.482 401 G N -2.267 106.774 108.800 0.401 0.000 2.369 401 G HA2 0.115 4.075 3.960 0.001 0.000 0.295 401 G HA3 0.115 4.075 3.960 0.001 0.000 0.295 401 G C 0.370 175.333 174.900 0.105 0.000 1.298 401 G CA 0.446 45.704 45.100 0.262 0.000 0.940 401 G HN 0.224 nan 8.290 nan 0.000 0.536 402 T N -2.627 111.821 114.554 -0.178 0.000 2.987 402 T HA 0.625 4.976 4.350 0.001 0.000 0.248 402 T C 0.349 174.907 174.700 -0.238 0.000 0.997 402 T CA 1.490 63.352 62.100 -0.396 0.000 1.013 402 T CB 0.186 68.701 68.868 -0.587 0.000 1.077 402 T HN 1.892 nan 8.240 nan 0.000 0.483 403 F N 0.764 120.687 119.950 -0.045 0.000 2.725 403 F HA 0.714 5.242 4.527 0.001 0.000 0.309 403 F C -0.441 175.378 175.800 0.032 0.000 1.132 403 F CA -1.718 56.263 58.000 -0.033 0.000 0.957 403 F CB 0.501 39.423 39.000 -0.130 0.000 1.286 403 F HN 0.100 nan 8.300 nan 0.000 0.440 404 S N 1.144 117.054 115.700 0.351 0.000 2.600 404 S HA 0.614 5.084 4.470 0.001 0.000 0.265 404 S C -0.697 174.078 174.600 0.291 0.000 1.325 404 S CA -0.270 58.122 58.200 0.320 0.000 1.002 404 S CB 1.372 64.889 63.200 0.529 0.000 0.921 404 S HN 0.922 nan 8.310 nan 0.000 0.554 405 N N -0.388 118.340 118.700 0.047 0.000 2.264 405 N HA 0.269 5.009 4.740 0.001 0.000 0.288 405 N C -2.074 173.114 175.510 -0.536 0.000 1.094 405 N CA -0.621 52.401 53.050 -0.048 0.000 0.817 405 N CB 1.178 39.666 38.487 0.003 0.000 1.604 405 N HN 0.799 nan 8.380 nan 0.000 0.473 406 W N 6.311 127.258 121.300 -0.589 0.000 2.357 406 W HA 0.434 5.094 4.660 0.001 0.000 0.317 406 W C -2.539 173.686 176.519 -0.491 0.000 1.101 406 W CA -1.864 55.032 57.345 -0.749 0.000 1.380 406 W CB 0.424 29.715 29.460 -0.282 0.000 1.266 406 W HN 0.414 nan 8.180 nan 0.000 0.419 407 P HA 0.069 nan 4.420 nan 0.000 0.282 407 P C -0.514 176.854 177.300 0.113 0.000 1.259 407 P CA -0.328 62.743 63.100 -0.048 0.000 0.826 407 P CB 2.387 34.008 31.700 -0.132 0.000 1.064 408 V N 1.602 121.536 119.914 0.034 0.000 2.673 408 V HA 0.373 4.493 4.120 0.001 0.000 0.303 408 V C 1.275 177.414 176.094 0.075 0.000 1.046 408 V CA 2.011 64.338 62.300 0.045 0.000 1.126 408 V CB -0.475 31.342 31.823 -0.010 0.000 0.934 408 V HN 1.039 nan 8.190 nan 0.000 0.487 409 G N 4.268 113.135 108.800 0.112 0.000 2.352 409 G HA2 -0.157 3.804 3.960 0.001 0.000 0.204 409 G HA3 -0.157 3.804 3.960 0.001 0.000 0.204 409 G C -0.073 174.929 174.900 0.170 0.000 1.004 409 G CA -0.029 45.137 45.100 0.109 0.000 0.648 409 G HN 1.227 nan 8.290 nan 0.000 0.491 410 V N 3.484 123.553 119.914 0.258 0.000 2.427 410 V HA 0.590 4.710 4.120 0.001 0.000 0.286 410 V C 0.368 176.765 176.094 0.505 0.000 1.034 410 V CA -0.329 62.161 62.300 0.317 0.000 0.893 410 V CB 1.457 33.423 31.823 0.239 0.000 0.982 410 V HN 0.700 nan 8.190 nan 0.000 0.452 411 N N 4.711 123.649 118.700 0.396 0.000 2.604 411 N HA 0.292 5.032 4.740 0.001 0.000 0.297 411 N C 0.900 176.723 175.510 0.522 0.000 1.266 411 N CA -0.871 52.438 53.050 0.431 0.000 0.961 411 N CB 0.776 39.432 38.487 0.282 0.000 1.166 411 N HN 0.406 nan 8.380 nan 0.000 0.601 412 R N -1.347 119.434 120.500 0.468 0.000 2.120 412 R HA -0.147 4.194 4.340 0.001 0.000 0.234 412 R C 1.739 178.215 176.300 0.293 0.000 1.123 412 R CA 1.006 57.383 56.100 0.462 0.000 0.975 412 R CB -0.530 29.979 30.300 0.349 0.000 0.866 412 R HN 0.667 nan 8.270 nan 0.000 0.446 413 Y N 1.162 121.553 120.300 0.151 0.000 2.145 413 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 413 Y C 2.099 178.025 175.900 0.044 0.000 1.145 413 Y CA 2.109 60.251 58.100 0.069 0.000 1.148 413 Y CB -0.130 38.364 38.460 0.056 0.000 0.981 413 Y HN 0.130 nan 8.280 nan 0.000 0.507 414 E N -1.317 119.015 120.200 0.220 0.000 2.150 414 E HA -0.265 4.085 4.350 0.001 0.000 0.193 414 E C 1.959 178.518 176.600 -0.069 0.000 0.985 414 E CA 1.117 57.568 56.400 0.085 0.000 0.814 414 E CB -0.418 29.387 29.700 0.176 0.000 0.752 414 E HN 0.649 nan 8.360 nan 0.000 0.466 415 Y N 1.795 121.964 120.300 -0.218 0.000 2.242 415 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 415 Y C 1.562 177.211 175.900 -0.418 0.000 1.137 415 Y CA 1.696 59.491 58.100 -0.510 0.000 1.181 415 Y CB -0.078 37.928 38.460 -0.756 0.000 0.989 415 Y HN 0.011 nan 8.280 nan 0.000 0.527 416 D N 0.001 120.193 120.400 -0.347 0.000 2.264 416 D HA -0.167 4.474 4.640 0.001 0.000 0.208 416 D C 1.865 177.888 176.300 -0.461 0.000 0.966 416 D CA 1.130 54.855 54.000 -0.457 0.000 0.864 416 D CB -0.267 40.346 40.800 -0.312 0.000 0.933 416 D HN 0.558 nan 8.370 nan 0.000 0.499 417 Q N -0.195 119.353 119.800 -0.420 0.000 2.364 417 Q HA -0.023 4.317 4.340 0.001 0.000 0.209 417 Q C 2.126 177.992 176.000 -0.223 0.000 0.977 417 Q CA 0.324 55.973 55.803 -0.257 0.000 0.885 417 Q CB 0.118 28.787 28.738 -0.115 0.000 0.941 417 Q HN 0.361 nan 8.270 nan 0.000 0.464 418 L N -0.225 120.736 121.223 -0.436 0.000 2.179 418 L HA -0.111 4.230 4.340 0.001 0.000 0.208 418 L C 2.483 179.053 176.870 -0.499 0.000 1.096 418 L CA 0.812 55.349 54.840 -0.506 0.000 0.779 418 L CB -0.135 41.537 42.059 -0.645 0.000 0.922 418 L HN 0.134 nan 8.230 nan 0.000 0.443 419 R N 0.405 120.614 120.500 -0.485 0.000 2.200 419 R HA 0.097 4.437 4.340 0.001 0.000 0.208 419 R C 0.898 177.099 176.300 -0.165 0.000 1.033 419 R CA 0.369 56.267 56.100 -0.337 0.000 1.000 419 R CB 0.144 30.218 30.300 -0.377 0.000 0.906 419 R HN 0.208 nan 8.270 nan 0.000 0.462 420 A N 2.949 125.671 122.820 -0.164 0.000 2.511 420 A HA 0.226 4.547 4.320 0.001 0.000 0.242 420 A C -2.175 175.452 177.584 0.071 0.000 1.069 420 A CA -1.128 50.869 52.037 -0.066 0.000 0.763 420 A CB 0.035 18.970 19.000 -0.108 0.000 1.001 420 A HN 0.206 nan 8.150 nan 0.000 0.498 421 P HA 0.308 nan 4.420 nan 0.000 0.274 421 P C -0.828 176.448 177.300 -0.040 0.000 1.246 421 P CA -0.242 62.731 63.100 -0.212 0.000 0.795 421 P CB 1.001 32.203 31.700 -0.830 0.000 1.006 422 V N 1.511 121.358 119.914 -0.112 0.000 2.325 422 V HA 0.478 4.598 4.120 0.001 0.000 0.280 422 V C 1.075 177.100 176.094 -0.114 0.000 1.016 422 V CA 0.675 62.952 62.300 -0.039 0.000 0.818 422 V CB 0.136 31.872 31.823 -0.145 0.000 1.019 422 V HN 1.097 nan 8.190 nan 0.000 0.434 423 G N 5.971 114.769 108.800 -0.002 0.000 2.596 423 G HA2 -0.326 3.634 3.960 0.001 0.000 0.304 423 G HA3 -0.326 3.634 3.960 0.001 0.000 0.304 423 G C 0.718 175.631 174.900 0.021 0.000 1.189 423 G CA 0.787 45.923 45.100 0.060 0.000 0.986 423 G HN 0.622 nan 8.290 nan 0.000 0.548 424 R N -0.366 120.183 120.500 0.081 0.000 2.359 424 R HA 0.389 4.729 4.340 0.001 0.000 0.231 424 R C 0.132 176.540 176.300 0.179 0.000 0.913 424 R CA 0.115 56.353 56.100 0.230 0.000 1.075 424 R CB 0.571 30.913 30.300 0.069 0.000 1.087 424 R HN 0.239 nan 8.270 nan 0.000 0.515 425 V N 2.079 121.894 119.914 -0.165 0.000 2.348 425 V HA 0.194 4.315 4.120 0.001 0.000 0.270 425 V C -0.571 175.202 176.094 -0.536 0.000 1.037 425 V CA -0.504 61.601 62.300 -0.325 0.000 0.872 425 V CB 0.228 31.714 31.823 -0.561 0.000 1.002 425 V HN 0.058 nan 8.190 nan 0.000 0.464 426 Y N 4.317 124.370 120.300 -0.411 0.000 2.453 426 Y HA 0.716 5.266 4.550 0.001 0.000 0.326 426 Y C -0.152 175.351 175.900 -0.663 0.000 1.186 426 Y CA -1.030 56.855 58.100 -0.357 0.000 1.200 426 Y CB 1.409 39.764 38.460 -0.176 0.000 1.247 426 Y HN 0.474 nan 8.280 nan 0.000 0.482 427 F N -0.266 119.699 119.950 0.025 0.000 2.577 427 F HA 0.675 5.202 4.527 0.001 0.000 0.318 427 F C 0.234 175.995 175.800 -0.065 0.000 1.065 427 F CA -0.636 57.347 58.000 -0.028 0.000 0.929 427 F CB 2.494 41.437 39.000 -0.096 0.000 1.237 427 F HN 0.367 nan 8.300 nan 0.000 0.468 428 T N 0.097 114.708 114.554 0.094 0.000 2.762 428 T HA 0.783 5.133 4.350 0.001 0.000 0.301 428 T C -0.842 173.792 174.700 -0.110 0.000 1.299 428 T CA 0.003 62.080 62.100 -0.039 0.000 1.005 428 T CB 1.606 70.458 68.868 -0.028 0.000 1.377 428 T HN 1.439 nan 8.240 nan 0.000 0.504 429 G N 1.215 109.929 108.800 -0.143 0.000 2.362 429 G HA2 0.155 4.115 3.960 0.001 0.000 0.656 429 G HA3 0.155 4.115 3.960 0.001 0.000 0.656 429 G C 0.193 174.991 174.900 -0.170 0.000 1.376 429 G CA 0.731 45.769 45.100 -0.104 0.000 0.971 429 G HN 1.017 nan 8.290 nan 0.000 0.636 430 E N -0.452 119.775 120.200 0.046 0.000 2.171 430 E HA -0.234 4.117 4.350 0.001 0.000 0.197 430 E C 1.669 178.331 176.600 0.103 0.000 0.997 430 E CA 2.581 59.041 56.400 0.100 0.000 0.810 430 E CB -0.690 29.097 29.700 0.145 0.000 0.738 430 E HN 1.081 nan 8.360 nan 0.000 0.467 431 H N -0.750 118.374 119.070 0.089 0.000 2.556 431 H HA 0.201 4.757 4.556 0.001 0.000 0.268 431 H C 1.018 176.284 175.328 -0.105 0.000 0.996 431 H CA 1.043 57.126 56.048 0.059 0.000 1.157 431 H CB -0.145 29.622 29.762 0.008 0.000 1.355 431 H HN 0.324 nan 8.280 nan 0.000 0.597 432 T N -3.157 111.121 114.554 -0.460 0.000 3.044 432 T HA 0.124 4.474 4.350 0.001 0.000 0.260 432 T C 0.718 175.293 174.700 -0.208 0.000 1.019 432 T CA -0.229 61.598 62.100 -0.455 0.000 0.921 432 T CB -0.041 68.571 68.868 -0.426 0.000 1.053 432 T HN 0.233 nan 8.240 nan 0.000 0.533 433 S N 1.329 117.027 115.700 -0.003 0.000 2.510 433 S HA 0.174 4.644 4.470 0.001 0.000 0.279 433 S C 1.327 176.003 174.600 0.127 0.000 1.284 433 S CA -0.305 57.957 58.200 0.104 0.000 1.059 433 S CB 1.133 64.471 63.200 0.229 0.000 0.901 433 S HN 0.495 nan 8.310 nan 0.000 0.491 434 E N 3.419 123.613 120.200 -0.010 0.000 2.058 434 E HA -0.186 4.165 4.350 0.001 0.000 0.194 434 E C 0.897 177.220 176.600 -0.461 0.000 0.997 434 E CA 1.963 58.243 56.400 -0.199 0.000 0.801 434 E CB -0.006 29.494 29.700 -0.333 0.000 0.746 434 E HN 0.865 nan 8.360 nan 0.000 0.450 435 H N -2.503 116.473 119.070 -0.156 0.000 3.058 435 H HA 0.168 4.725 4.556 0.001 0.000 0.266 435 H C -0.279 174.798 175.328 -0.418 0.000 1.135 435 H CA 0.053 55.872 56.048 -0.382 0.000 1.174 435 H CB 0.406 29.703 29.762 -0.774 0.000 1.581 435 H HN 0.225 nan 8.280 nan 0.000 0.553 436 Y N 1.446 121.932 120.300 0.310 0.000 2.629 436 Y HA 0.096 4.647 4.550 0.001 0.000 0.282 436 Y C 0.469 176.573 175.900 0.340 0.000 0.994 436 Y CA -1.127 57.180 58.100 0.346 0.000 1.126 436 Y CB -0.054 38.643 38.460 0.395 0.000 1.187 436 Y HN 0.145 nan 8.280 nan 0.000 0.600 437 N N -0.195 118.738 118.700 0.387 0.000 2.416 437 N HA 0.332 5.073 4.740 0.001 0.000 0.246 437 N C 1.328 176.980 175.510 0.237 0.000 1.260 437 N CA 1.001 54.246 53.050 0.324 0.000 0.897 437 N CB 0.807 39.500 38.487 0.344 0.000 1.110 437 N HN 0.431 nan 8.380 nan 0.000 0.439 438 G N -0.764 108.096 108.800 0.101 0.000 2.268 438 G HA2 -0.288 3.672 3.960 0.001 0.000 0.240 438 G HA3 -0.288 3.672 3.960 0.001 0.000 0.240 438 G C -0.408 174.154 174.900 -0.564 0.000 1.010 438 G CA 0.313 45.280 45.100 -0.222 0.000 0.618 438 G HN 0.625 nan 8.290 nan 0.000 0.516 439 Y N -0.514 119.681 120.300 -0.174 0.000 2.432 439 Y HA 0.559 5.109 4.550 0.001 0.000 0.322 439 Y C 1.759 177.486 175.900 -0.288 0.000 1.246 439 Y CA -0.278 57.608 58.100 -0.357 0.000 1.268 439 Y CB 1.491 39.460 38.460 -0.818 0.000 1.276 439 Y HN -0.086 nan 8.280 nan 0.000 0.499 440 V N 1.282 121.165 119.914 -0.052 0.000 2.343 440 V HA -0.312 3.809 4.120 0.001 0.000 0.247 440 V C 2.289 178.404 176.094 0.035 0.000 1.051 440 V CA 2.422 64.713 62.300 -0.016 0.000 1.036 440 V CB -0.813 31.005 31.823 -0.009 0.000 0.654 440 V HN 0.926 nan 8.190 nan 0.000 0.451 441 H N -0.277 118.877 119.070 0.141 0.000 2.457 441 H HA -0.006 4.551 4.556 0.001 0.000 0.294 441 H C 2.332 177.792 175.328 0.219 0.000 1.064 441 H CA 1.463 57.568 56.048 0.095 0.000 1.330 441 H CB -0.684 28.995 29.762 -0.138 0.000 1.395 441 H HN 0.403 nan 8.280 nan 0.000 0.541 442 G N 1.116 109.922 108.800 0.010 0.000 2.402 442 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 442 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 442 G C 2.037 177.052 174.900 0.192 0.000 1.162 442 G CA 1.427 46.675 45.100 0.246 0.000 0.777 442 G HN 0.612 nan 8.290 nan 0.000 0.539 443 A N 0.093 122.992 122.820 0.132 0.000 1.877 443 A HA -0.058 4.263 4.320 0.001 0.000 0.216 443 A C 2.218 179.887 177.584 0.142 0.000 1.186 443 A CA 1.789 53.895 52.037 0.115 0.000 0.620 443 A CB -0.773 18.286 19.000 0.098 0.000 0.822 443 A HN 0.491 nan 8.150 nan 0.000 0.443 444 Y N 0.570 120.909 120.300 0.065 0.000 2.097 444 Y HA -0.173 4.378 4.550 0.001 0.000 0.282 444 Y C 1.937 177.885 175.900 0.080 0.000 1.152 444 Y CA 2.018 60.159 58.100 0.068 0.000 1.136 444 Y CB -0.340 38.167 38.460 0.079 0.000 0.975 444 Y HN 0.199 nan 8.280 nan 0.000 0.498 445 L N -0.031 121.274 121.223 0.138 0.000 2.201 445 L HA -0.157 4.183 4.340 0.001 0.000 0.212 445 L C 2.660 179.533 176.870 0.006 0.000 1.105 445 L CA 1.347 56.214 54.840 0.044 0.000 0.775 445 L CB -0.784 41.447 42.059 0.288 0.000 0.913 445 L HN 0.401 nan 8.230 nan 0.000 0.440 446 S N -0.311 115.411 115.700 0.036 0.000 2.428 446 S HA -0.077 4.393 4.470 0.001 0.000 0.230 446 S C 2.045 176.608 174.600 -0.062 0.000 1.014 446 S CA 0.803 58.997 58.200 -0.010 0.000 0.957 446 S CB -0.617 62.571 63.200 -0.020 0.000 0.784 446 S HN 0.403 nan 8.310 nan 0.000 0.499 447 G N 1.990 110.738 108.800 -0.086 0.000 2.404 447 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 447 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 447 G C 1.412 176.221 174.900 -0.151 0.000 1.174 447 G CA 0.906 45.939 45.100 -0.112 0.000 0.780 447 G HN 0.559 nan 8.290 nan 0.000 0.537 448 I N 0.942 121.389 120.570 -0.205 0.000 2.252 448 I HA -0.112 4.059 4.170 0.001 0.000 0.245 448 I C 2.277 178.323 176.117 -0.119 0.000 1.102 448 I CA 1.083 62.270 61.300 -0.189 0.000 1.385 448 I CB -0.155 37.705 38.000 -0.234 0.000 1.064 448 I HN 0.045 nan 8.210 nan 0.000 0.414 449 D N 0.567 120.918 120.400 -0.083 0.000 2.097 449 D HA -0.137 4.504 4.640 0.001 0.000 0.195 449 D C 2.398 178.663 176.300 -0.058 0.000 0.989 449 D CA 1.391 55.361 54.000 -0.050 0.000 0.827 449 D CB -0.251 40.535 40.800 -0.022 0.000 0.966 449 D HN 0.162 nan 8.370 nan 0.000 0.456 450 S N 0.611 116.274 115.700 -0.062 0.000 2.370 450 S HA -0.161 4.309 4.470 0.001 0.000 0.226 450 S C 2.118 176.658 174.600 -0.101 0.000 1.033 450 S CA 1.223 59.396 58.200 -0.046 0.000 1.011 450 S CB -0.266 62.911 63.200 -0.037 0.000 0.852 450 S HN 0.377 nan 8.310 nan 0.000 0.457 451 A N 1.546 124.284 122.820 -0.136 0.000 1.902 451 A HA -0.163 4.157 4.320 0.001 0.000 0.217 451 A C 1.998 179.467 177.584 -0.191 0.000 1.181 451 A CA 1.529 53.452 52.037 -0.190 0.000 0.623 451 A CB -0.577 18.312 19.000 -0.184 0.000 0.818 451 A HN 0.563 nan 8.150 nan 0.000 0.443 452 E N -0.491 119.627 120.200 -0.137 0.000 2.110 452 E HA -0.166 4.184 4.350 0.001 0.000 0.193 452 E C 1.817 178.352 176.600 -0.108 0.000 0.988 452 E CA 1.025 57.357 56.400 -0.113 0.000 0.804 452 E CB -0.222 29.433 29.700 -0.077 0.000 0.745 452 E HN 0.506 nan 8.360 nan 0.000 0.458 453 I N 0.924 121.443 120.570 -0.086 0.000 2.226 453 I HA -0.207 3.964 4.170 0.001 0.000 0.245 453 I C 2.379 178.416 176.117 -0.133 0.000 1.100 453 I CA 0.873 62.148 61.300 -0.041 0.000 1.374 453 I CB -0.915 37.116 38.000 0.052 0.000 1.057 453 I HN 0.190 nan 8.210 nan 0.000 0.413 454 L N 0.781 121.799 121.223 -0.342 0.000 2.093 454 L HA -0.088 4.253 4.340 0.001 0.000 0.208 454 L C 2.326 178.901 176.870 -0.490 0.000 1.085 454 L CA 1.625 56.037 54.840 -0.713 0.000 0.755 454 L CB -0.659 40.831 42.059 -0.948 0.000 0.904 454 L HN 0.096 nan 8.230 nan 0.000 0.435 455 I N 0.012 120.386 120.570 -0.327 0.000 2.179 455 I HA -0.316 3.854 4.170 0.001 0.000 0.242 455 I C 2.072 178.085 176.117 -0.174 0.000 1.088 455 I CA 1.268 62.424 61.300 -0.240 0.000 1.357 455 I CB -0.484 37.413 38.000 -0.173 0.000 1.051 455 I HN 0.372 nan 8.210 nan 0.000 0.409 456 N N 0.113 118.735 118.700 -0.130 0.000 2.120 456 N HA -0.203 4.537 4.740 0.001 0.000 0.188 456 N C 1.904 177.378 175.510 -0.059 0.000 1.024 456 N CA 1.432 54.438 53.050 -0.073 0.000 0.852 456 N CB -0.901 37.562 38.487 -0.040 0.000 1.003 456 N HN 0.431 nan 8.380 nan 0.000 0.424 457 c N 0.843 119.397 118.600 -0.076 0.000 2.462 457 c HA 0.102 4.672 4.570 0.001 0.000 0.278 457 c C 2.774 176.841 174.090 -0.040 0.000 1.253 457 c CA 1.253 57.570 56.329 -0.020 0.000 1.713 457 c CB -1.179 41.356 42.510 0.041 0.000 2.049 457 c HN 0.473 nan 8.230 nan 0.000 0.477 458 A N -0.733 121.978 122.820 -0.183 0.000 1.897 458 A HA -0.141 4.179 4.320 0.001 0.000 0.215 458 A C 2.138 179.696 177.584 -0.043 0.000 1.181 458 A CA 1.633 53.599 52.037 -0.120 0.000 0.620 458 A CB -0.607 18.176 19.000 -0.363 0.000 0.821 458 A HN 0.820 nan 8.150 nan 0.000 0.443 459 Q N -0.720 119.033 119.800 -0.079 0.000 2.165 459 Q HA 0.014 4.354 4.340 0.001 0.000 0.197 459 Q C 1.481 177.466 176.000 -0.024 0.000 0.952 459 Q CA 1.113 56.889 55.803 -0.045 0.000 0.848 459 Q CB 0.002 28.703 28.738 -0.062 0.000 0.931 459 Q HN 0.594 nan 8.270 nan 0.000 0.470 460 K N 0.207 120.591 120.400 -0.027 0.000 2.367 460 K HA 0.075 4.396 4.320 0.001 0.000 0.194 460 K C -0.083 176.520 176.600 0.004 0.000 1.027 460 K CA -0.016 56.264 56.287 -0.011 0.000 1.075 460 K CB 0.631 33.122 32.500 -0.015 0.000 0.845 460 K HN -0.092 nan 8.250 nan 0.000 0.529 461 K N 0.177 120.584 120.400 0.012 0.000 3.088 461 K HA -0.194 4.126 4.320 0.001 0.000 0.273 461 K C -0.389 176.231 176.600 0.033 0.000 1.111 461 K CA 1.153 57.460 56.287 0.033 0.000 0.803 461 K CB -2.127 30.392 32.500 0.033 0.000 1.226 461 K HN 0.345 nan 8.250 nan 0.000 0.485 462 M N 0.621 120.236 119.600 0.025 0.000 2.268 462 M HA 0.124 4.604 4.480 0.001 0.000 0.340 462 M C -0.328 175.997 176.300 0.043 0.000 1.099 462 M CA -0.402 54.916 55.300 0.031 0.000 1.053 462 M CB 0.763 33.375 32.600 0.020 0.000 1.284 462 M HN 0.016 nan 8.290 nan 0.000 0.410 463 c N 2.770 121.410 118.600 0.067 0.000 2.252 463 c HA 0.198 4.768 4.570 0.001 0.000 0.342 463 c C 0.959 175.103 174.090 0.090 0.000 1.110 463 c CA -1.020 55.364 56.329 0.092 0.000 1.581 463 c CB -1.231 41.353 42.510 0.125 0.000 2.087 463 c HN 0.675 nan 8.230 nan 0.000 0.500 464 K N 1.743 122.187 120.400 0.073 0.000 2.491 464 K HA -0.101 4.219 4.320 0.001 0.000 0.279 464 K C 0.635 177.269 176.600 0.056 0.000 1.026 464 K CA 0.252 56.582 56.287 0.071 0.000 1.070 464 K CB 0.222 32.753 32.500 0.052 0.000 0.887 464 K HN 0.736 nan 8.250 nan 0.000 0.481 465 Y N 4.806 125.056 120.300 -0.082 0.000 2.153 465 Y HA -0.078 4.472 4.550 0.001 0.000 0.289 465 Y C 0.956 176.656 175.900 -0.333 0.000 1.119 465 Y CA 1.237 59.201 58.100 -0.227 0.000 1.116 465 Y CB 0.173 38.451 38.460 -0.304 0.000 1.004 465 Y HN 0.668 nan 8.280 nan 0.000 0.501 466 H N 0.000 119.063 119.070 -0.012 0.000 2.539 466 H HA 0.000 4.556 4.556 0.001 0.000 0.296 466 H CA 0.000 55.978 56.048 -0.117 0.000 1.023 466 H CB 0.000 29.765 29.762 0.005 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496