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 1o60_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNKIVKIGNI DVANDKPFVL FGGXNVLESR DXAXQVCEAY VKVTEKLGVP DATA SEQUENCE YVFKASFDKA NRSSIHSYRG PGXEEGLKIF QELKDTFGVK IITDVHEIYQ DATA SEQUENCE CQPVADVVDI IQLPAFLARQ TDLVEAXAKT GAVINVKKPQ FLSPSQXGNI DATA SEQUENCE VEKIEECGND KIILCDRGTN FGYDNLIVDX LGFSVXKKAS KGSPVIFDVT DATA SEQUENCE HSLQXXXXXX XXXXXXRAQV TELARSGLAV GIAGLFLEAH PNPNQAKCDG DATA SEQUENCE PSALPLSALE GFVSQXKAID DLVKSFPELD T 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.011 176.000 0.019 0.000 1.003 2 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 2 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 3 N N 2.565 121.277 118.700 0.021 0.000 2.479 3 N HA 0.322 5.062 4.740 -0.000 0.000 0.285 3 N C -1.115 174.409 175.510 0.024 0.000 1.075 3 N CA -0.282 52.782 53.050 0.025 0.000 0.967 3 N CB 1.310 39.815 38.487 0.029 0.000 1.137 3 N HN 0.382 nan 8.380 nan 0.000 0.472 4 K N 1.344 121.759 120.400 0.025 0.000 2.237 4 K HA 0.409 4.729 4.320 -0.000 0.000 0.270 4 K C -0.004 176.613 176.600 0.028 0.000 1.015 4 K CA -0.124 56.177 56.287 0.023 0.000 0.949 4 K CB 1.082 33.595 32.500 0.022 0.000 0.976 4 K HN 0.406 nan 8.250 nan 0.000 0.472 5 I N 2.525 123.110 120.570 0.025 0.000 2.339 5 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 5 I C -0.671 175.463 176.117 0.029 0.000 0.994 5 I CA -1.009 60.308 61.300 0.028 0.000 1.191 5 I CB 1.592 39.605 38.000 0.021 0.000 1.343 5 I HN 0.178 nan 8.210 nan 0.000 0.458 6 V N 7.070 127.007 119.914 0.038 0.000 2.398 6 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 6 V C 0.100 176.217 176.094 0.038 0.000 1.026 6 V CA -0.785 61.539 62.300 0.039 0.000 0.868 6 V CB 1.511 33.364 31.823 0.051 0.000 0.982 6 V HN 0.635 nan 8.190 nan 0.000 0.443 7 K N 5.301 125.716 120.400 0.026 0.000 2.156 7 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 7 K C -0.786 175.824 176.600 0.017 0.000 0.995 7 K CA -0.375 55.922 56.287 0.017 0.000 0.890 7 K CB 1.701 34.206 32.500 0.008 0.000 1.073 7 K HN 0.535 nan 8.250 nan 0.000 0.454 8 I N 2.998 123.572 120.570 0.006 0.000 2.697 8 I HA 0.193 4.363 4.170 -0.000 0.000 0.279 8 I C 0.724 176.827 176.117 -0.022 0.000 1.171 8 I CA -0.269 61.028 61.300 -0.004 0.000 1.135 8 I CB 0.720 38.716 38.000 -0.007 0.000 1.445 8 I HN 0.997 nan 8.210 nan 0.000 0.541 9 G N 4.806 113.598 108.800 -0.014 0.000 2.536 9 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.280 9 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.280 9 G C 0.600 175.490 174.900 -0.016 0.000 1.152 9 G CA 0.591 45.682 45.100 -0.016 0.000 0.970 9 G HN 0.734 nan 8.290 nan 0.000 0.549 10 N N 1.190 119.877 118.700 -0.020 0.000 2.314 10 N HA 0.233 4.973 4.740 -0.000 0.000 0.200 10 N C 0.609 176.103 175.510 -0.027 0.000 1.135 10 N CA 0.321 53.360 53.050 -0.019 0.000 0.835 10 N CB -0.043 38.434 38.487 -0.016 0.000 0.989 10 N HN 0.702 nan 8.380 nan 0.000 0.478 11 I N 0.655 121.203 120.570 -0.037 0.000 2.353 11 I HA 0.162 4.332 4.170 -0.000 0.000 0.293 11 I C -0.552 175.548 176.117 -0.029 0.000 0.992 11 I CA -0.668 60.602 61.300 -0.051 0.000 1.268 11 I CB 1.027 38.973 38.000 -0.090 0.000 1.387 11 I HN -0.168 nan 8.210 nan 0.000 0.478 12 D N 5.900 126.285 120.400 -0.024 0.000 2.280 12 D HA 0.351 4.991 4.640 -0.000 0.000 0.236 12 D C -0.637 175.669 176.300 0.011 0.000 1.082 12 D CA -0.115 53.884 54.000 -0.002 0.000 0.834 12 D CB 2.189 42.989 40.800 -0.001 0.000 1.100 12 D HN 0.019 nan 8.370 nan 0.000 0.486 13 V N 1.504 121.443 119.914 0.041 0.000 2.398 13 V HA 0.871 4.991 4.120 -0.000 0.000 0.286 13 V C 0.149 176.288 176.094 0.075 0.000 1.026 13 V CA -0.546 61.803 62.300 0.081 0.000 0.868 13 V CB 1.119 33.034 31.823 0.154 0.000 0.982 13 V HN 0.726 nan 8.190 nan 0.000 0.443 14 A N 3.596 126.462 122.820 0.076 0.000 2.608 14 A HA 0.529 4.849 4.320 -0.000 0.000 0.292 14 A C 0.389 178.013 177.584 0.066 0.000 1.066 14 A CA -0.647 51.428 52.037 0.063 0.000 0.676 14 A CB 1.123 20.149 19.000 0.044 0.000 1.277 14 A HN 0.542 nan 8.150 nan 0.000 0.413 15 N N 0.830 119.564 118.700 0.057 0.000 2.364 15 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 15 N C 0.284 175.819 175.510 0.041 0.000 1.022 15 N CA 1.861 54.941 53.050 0.051 0.000 0.883 15 N CB 0.045 38.558 38.487 0.044 0.000 0.965 15 N HN 0.791 nan 8.380 nan 0.000 0.438 16 D N -0.781 119.641 120.400 0.037 0.000 2.402 16 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 16 D C 0.150 176.467 176.300 0.028 0.000 1.128 16 D CA -0.020 53.997 54.000 0.029 0.000 0.833 16 D CB 0.104 40.920 40.800 0.025 0.000 0.971 16 D HN -0.006 nan 8.370 nan 0.000 0.503 17 K N 0.452 120.875 120.400 0.038 0.000 2.211 17 K HA 0.493 4.813 4.320 -0.000 0.000 0.237 17 K C -2.699 173.929 176.600 0.047 0.000 1.002 17 K CA -2.297 54.009 56.287 0.031 0.000 0.885 17 K CB 1.030 33.545 32.500 0.026 0.000 1.136 17 K HN -0.168 nan 8.250 nan 0.000 0.448 18 P HA -0.112 nan 4.420 nan 0.000 0.264 18 P C -0.528 176.812 177.300 0.067 0.000 1.183 18 P CA 0.122 63.253 63.100 0.051 0.000 0.763 18 P CB 0.040 31.736 31.700 -0.008 0.000 0.807 19 F N 3.482 123.439 119.950 0.011 0.000 2.545 19 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 19 F C -0.580 175.244 175.800 0.040 0.000 1.163 19 F CA -0.670 57.356 58.000 0.043 0.000 1.331 19 F CB -0.067 38.964 39.000 0.052 0.000 1.138 19 F HN 0.024 nan 8.300 nan 0.000 0.602 20 V N 5.324 125.141 119.914 -0.161 0.000 2.435 20 V HA 0.301 4.421 4.120 -0.000 0.000 0.290 20 V C -0.428 175.521 176.094 -0.241 0.000 1.030 20 V CA -0.880 61.200 62.300 -0.367 0.000 0.881 20 V CB 1.296 32.934 31.823 -0.307 0.000 0.983 20 V HN 0.857 nan 8.190 nan 0.000 0.445 21 L N 5.915 126.944 121.223 -0.324 0.000 2.261 21 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 21 L C -0.750 176.035 176.870 -0.143 0.000 1.059 21 L CA 0.355 55.227 54.840 0.052 0.000 0.816 21 L CB 0.175 42.358 42.059 0.207 0.000 1.191 21 L HN 0.472 nan 8.230 nan 0.000 0.431 22 F N 4.787 124.725 119.950 -0.020 0.000 2.384 22 F HA 0.585 5.112 4.527 -0.000 0.000 0.359 22 F C 1.061 176.594 175.800 -0.445 0.000 1.143 22 F CA -0.433 57.415 58.000 -0.253 0.000 1.216 22 F CB 0.619 39.529 39.000 -0.149 0.000 1.512 22 F HN 0.573 nan 8.300 nan 0.000 0.573 23 G N 0.391 108.983 108.800 -0.346 0.000 2.495 23 G HA2 0.715 4.675 3.960 -0.000 0.000 0.318 23 G HA3 0.715 4.675 3.960 -0.000 0.000 0.318 23 G C -0.561 173.678 174.900 -1.102 0.000 1.257 23 G CA -0.770 43.978 45.100 -0.586 0.000 0.962 23 G HN 0.826 nan 8.290 nan 0.000 0.483 27 V N 2.162 122.168 119.914 0.154 0.000 2.925 27 V HA 0.538 4.657 4.120 -0.000 0.000 0.311 27 V C -0.547 175.661 176.094 0.190 0.000 1.104 27 V CA -0.899 61.498 62.300 0.160 0.000 0.954 27 V CB 1.870 33.796 31.823 0.173 0.000 1.022 27 V HN 0.240 nan 8.190 nan 0.000 0.427 28 L N 5.293 126.626 121.223 0.183 0.000 2.449 28 L HA 0.154 4.494 4.340 -0.000 0.000 0.266 28 L C 1.539 178.519 176.870 0.183 0.000 1.321 28 L CA 0.375 55.318 54.840 0.171 0.000 1.194 28 L CB -0.402 41.708 42.059 0.085 0.000 1.384 28 L HN 0.781 nan 8.230 nan 0.000 0.438 29 E N 0.745 121.057 120.200 0.186 0.000 2.118 29 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 29 E C 0.588 177.262 176.600 0.123 0.000 0.992 29 E CA 1.240 57.745 56.400 0.175 0.000 0.804 29 E CB 0.175 29.938 29.700 0.106 0.000 0.741 29 E HN 0.738 nan 8.360 nan 0.000 0.458 30 S N -1.718 114.036 115.700 0.091 0.000 2.595 30 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 30 S C 0.212 174.844 174.600 0.053 0.000 1.145 30 S CA -0.725 57.513 58.200 0.064 0.000 0.825 30 S CB 1.821 65.044 63.200 0.039 0.000 1.107 30 S HN 0.138 nan 8.310 nan 0.000 0.461 31 R N 1.026 121.548 120.500 0.037 0.000 2.081 31 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 31 R C 0.038 176.361 176.300 0.038 0.000 1.131 31 R CA 1.761 57.879 56.100 0.029 0.000 0.960 31 R CB -0.870 29.439 30.300 0.015 0.000 0.856 31 R HN 0.655 nan 8.270 nan 0.000 0.436 37 V N 1.341 121.298 119.914 0.071 0.000 2.295 37 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 37 V C 2.373 178.609 176.094 0.237 0.000 1.049 37 V CA 2.033 64.431 62.300 0.164 0.000 1.024 37 V CB -0.567 31.418 31.823 0.270 0.000 0.648 37 V HN 0.704 nan 8.190 nan 0.000 0.447 38 C N 0.089 119.465 119.300 0.127 0.000 2.413 38 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 38 C C 2.844 177.563 174.990 -0.451 0.000 1.248 38 C CA 1.821 60.775 59.018 -0.106 0.000 1.742 38 C CB -0.858 26.559 27.740 -0.539 0.000 2.017 38 C HN 0.743 nan 8.230 nan 0.000 0.481 39 E N 0.231 120.097 120.200 -0.558 0.000 2.077 39 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 39 E C 2.212 178.665 176.600 -0.244 0.000 0.989 39 E CA 1.408 57.504 56.400 -0.507 0.000 0.800 39 E CB -0.241 29.399 29.700 -0.101 0.000 0.746 39 E HN 0.685 nan 8.360 nan 0.000 0.452 40 A N 0.149 122.876 122.820 -0.156 0.000 1.877 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 40 A C 1.955 179.399 177.584 -0.233 0.000 1.186 40 A CA 1.551 53.486 52.037 -0.171 0.000 0.620 40 A CB -1.023 17.867 19.000 -0.182 0.000 0.822 40 A HN 0.452 nan 8.150 nan 0.000 0.443 41 Y N -0.309 119.831 120.300 -0.267 0.000 2.200 41 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 41 Y C 2.640 178.166 175.900 -0.623 0.000 1.137 41 Y CA 1.533 59.352 58.100 -0.468 0.000 1.163 41 Y CB -0.413 37.693 38.460 -0.589 0.000 0.988 41 Y HN 0.100 nan 8.280 nan 0.000 0.518 42 V N -0.002 119.703 119.914 -0.348 0.000 2.343 42 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 42 V C 2.284 178.275 176.094 -0.172 0.000 1.051 42 V CA 1.676 63.814 62.300 -0.270 0.000 1.036 42 V CB -0.451 31.246 31.823 -0.211 0.000 0.654 42 V HN 0.278 nan 8.190 nan 0.000 0.451 43 K N 0.088 120.400 120.400 -0.148 0.000 2.026 43 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 43 K C 2.128 178.670 176.600 -0.097 0.000 1.048 43 K CA 1.224 57.457 56.287 -0.091 0.000 0.929 43 K CB -0.994 31.461 32.500 -0.076 0.000 0.713 43 K HN 0.398 nan 8.250 nan 0.000 0.439 44 V N 1.726 121.561 119.914 -0.133 0.000 2.295 44 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 44 V C 2.558 178.596 176.094 -0.094 0.000 1.049 44 V CA 2.452 64.687 62.300 -0.108 0.000 1.024 44 V CB -1.139 30.604 31.823 -0.134 0.000 0.648 44 V HN 0.534 nan 8.190 nan 0.000 0.447 45 T N -2.053 112.414 114.554 -0.144 0.000 2.857 45 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 45 T C 1.662 176.321 174.700 -0.069 0.000 1.048 45 T CA 1.453 63.487 62.100 -0.110 0.000 1.139 45 T CB -0.327 68.445 68.868 -0.159 0.000 0.874 45 T HN 0.551 nan 8.240 nan 0.000 0.455 46 E N 1.131 121.292 120.200 -0.066 0.000 2.106 46 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 46 E C 2.263 178.847 176.600 -0.028 0.000 0.984 46 E CA 0.874 57.254 56.400 -0.033 0.000 0.806 46 E CB -0.101 29.587 29.700 -0.019 0.000 0.750 46 E HN 0.590 nan 8.360 nan 0.000 0.458 47 K N 1.052 121.433 120.400 -0.032 0.000 2.026 47 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 47 K C 1.954 178.543 176.600 -0.018 0.000 1.048 47 K CA 1.062 57.335 56.287 -0.023 0.000 0.929 47 K CB 0.001 32.486 32.500 -0.026 0.000 0.713 47 K HN 0.085 nan 8.250 nan 0.000 0.439 48 L N -0.266 120.946 121.223 -0.019 0.000 2.418 48 L HA 0.126 4.466 4.340 -0.000 0.000 0.218 48 L C 0.983 177.846 176.870 -0.012 0.000 1.125 48 L CA 0.483 55.319 54.840 -0.007 0.000 0.835 48 L CB -0.118 41.946 42.059 0.009 0.000 0.953 48 L HN 0.601 nan 8.230 nan 0.000 0.454 49 G N 0.982 109.767 108.800 -0.024 0.000 2.248 49 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 49 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 49 G C -0.225 174.642 174.900 -0.055 0.000 1.082 49 G CA -0.047 45.034 45.100 -0.032 0.000 0.863 49 G HN 0.098 nan 8.290 nan 0.000 0.495 50 V N 0.907 120.775 119.914 -0.076 0.000 2.417 50 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 50 V C -1.598 174.399 176.094 -0.161 0.000 1.024 50 V CA -1.812 60.389 62.300 -0.166 0.000 0.861 50 V CB 1.958 33.675 31.823 -0.176 0.000 0.985 50 V HN 0.191 nan 8.190 nan 0.000 0.436 51 P HA 0.121 nan 4.420 nan 0.000 0.266 51 P C -1.411 175.796 177.300 -0.154 0.000 1.195 51 P CA 0.290 63.289 63.100 -0.169 0.000 0.768 51 P CB 0.136 31.712 31.700 -0.208 0.000 0.838 52 Y N 2.745 122.890 120.300 -0.258 0.000 2.524 52 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 52 Y C -1.631 174.098 175.900 -0.285 0.000 1.005 52 Y CA -1.050 56.889 58.100 -0.268 0.000 1.025 52 Y CB 1.684 40.057 38.460 -0.145 0.000 1.275 52 Y HN 0.137 nan 8.280 nan 0.000 0.460 53 V N 6.718 125.942 119.914 -1.150 0.000 2.623 53 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 53 V C -1.052 174.346 176.094 -1.160 0.000 1.054 53 V CA -0.987 60.744 62.300 -0.947 0.000 0.882 53 V CB 1.637 33.080 31.823 -0.635 0.000 1.002 53 V HN 0.689 nan 8.190 nan 0.000 0.424 54 F N 5.744 125.107 119.950 -0.979 0.000 2.427 54 F HA 0.669 5.196 4.527 0.000 0.000 0.352 54 F C 0.058 175.636 175.800 -0.369 0.000 1.100 54 F CA 0.104 57.721 58.000 -0.638 0.000 1.191 54 F CB 0.771 39.603 39.000 -0.279 0.000 1.128 54 F HN 0.405 nan 8.300 nan 0.000 0.533 55 K N 5.011 124.723 120.400 -1.147 0.000 2.316 55 K HA 0.854 5.173 4.320 -0.000 0.000 0.251 55 K C -1.871 174.231 176.600 -0.829 0.000 0.934 55 K CA -0.746 55.084 56.287 -0.761 0.000 0.802 55 K CB 1.508 33.612 32.500 -0.659 0.000 1.171 55 K HN 0.869 nan 8.250 nan 0.000 0.426 56 A N 1.935 124.615 122.820 -0.234 0.000 2.594 56 A HA 0.517 4.837 4.320 -0.000 0.000 0.296 56 A C -1.297 176.438 177.584 0.251 0.000 1.056 56 A CA -0.647 51.415 52.037 0.042 0.000 0.693 56 A CB 0.985 20.172 19.000 0.312 0.000 1.278 56 A HN 0.551 nan 8.150 nan 0.000 0.408 57 S N 0.411 116.209 115.700 0.163 0.000 2.578 57 S HA 0.564 5.034 4.470 -0.000 0.000 0.283 57 S C 0.575 175.241 174.600 0.111 0.000 1.195 57 S CA -0.066 58.184 58.200 0.085 0.000 1.050 57 S CB 0.441 63.624 63.200 -0.029 0.000 1.012 57 S HN 1.043 nan 8.310 nan 0.000 0.511 58 F N -0.068 119.965 119.950 0.138 0.000 2.656 58 F HA 0.503 5.030 4.527 -0.000 0.000 0.291 58 F C 0.361 176.160 175.800 -0.002 0.000 1.122 58 F CA -0.436 57.580 58.000 0.026 0.000 1.427 58 F CB 0.060 39.060 39.000 0.000 0.000 1.125 58 F HN 0.445 nan 8.300 nan 0.000 0.583 59 D N 0.413 120.584 120.400 -0.382 0.000 2.934 59 D HA 0.275 4.915 4.640 -0.000 0.000 0.230 59 D C -1.450 174.685 176.300 -0.275 0.000 1.204 59 D CA -0.633 53.224 54.000 -0.239 0.000 0.873 59 D CB 1.585 42.291 40.800 -0.157 0.000 1.645 59 D HN -0.104 nan 8.370 nan 0.000 0.502 60 K N 2.636 122.904 120.400 -0.220 0.000 2.292 60 K HA 0.548 4.868 4.320 -0.000 0.000 0.270 60 K C -0.158 176.291 176.600 -0.252 0.000 1.062 60 K CA -0.509 55.652 56.287 -0.209 0.000 0.916 60 K CB 1.675 34.099 32.500 -0.127 0.000 1.166 60 K HN 0.450 nan 8.250 nan 0.000 0.458 61 A N 3.128 125.694 122.820 -0.423 0.000 2.275 61 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 61 A C 0.441 177.899 177.584 -0.211 0.000 1.201 61 A CA 0.232 52.037 52.037 -0.387 0.000 0.843 61 A CB -0.001 18.577 19.000 -0.703 0.000 0.873 61 A HN 0.567 nan 8.150 nan 0.000 0.492 62 N N 0.408 119.029 118.700 -0.131 0.000 2.433 62 N HA 0.120 4.860 4.740 -0.000 0.000 0.270 62 N C -0.392 175.117 175.510 -0.002 0.000 1.354 62 N CA -0.155 52.887 53.050 -0.014 0.000 0.889 62 N CB 0.556 39.114 38.487 0.118 0.000 1.285 62 N HN 0.385 nan 8.380 nan 0.000 0.503 63 R N 0.562 121.045 120.500 -0.029 0.000 2.707 63 R HA 0.088 4.428 4.340 -0.000 0.000 0.270 63 R C 1.478 177.777 176.300 -0.001 0.000 1.083 63 R CA 0.079 56.176 56.100 -0.005 0.000 1.182 63 R CB 0.526 30.821 30.300 -0.009 0.000 1.084 63 R HN 0.154 nan 8.270 nan 0.000 0.528 64 S N -0.554 115.154 115.700 0.014 0.000 2.474 64 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 64 S C 0.881 175.481 174.600 -0.001 0.000 0.997 64 S CA 0.538 58.744 58.200 0.010 0.000 0.949 64 S CB 0.147 63.360 63.200 0.022 0.000 0.766 64 S HN 0.505 nan 8.310 nan 0.000 0.517 65 S N -0.279 115.419 115.700 -0.004 0.000 2.595 65 S HA 0.551 5.021 4.470 -0.000 0.000 0.281 65 S C 0.766 175.315 174.600 -0.084 0.000 1.117 65 S CA -0.679 57.505 58.200 -0.026 0.000 0.873 65 S CB 1.168 64.389 63.200 0.036 0.000 1.108 65 S HN 0.410 nan 8.310 nan 0.000 0.477 66 I N 0.441 120.887 120.570 -0.206 0.000 2.756 66 I HA 0.036 4.206 4.170 -0.000 0.000 0.262 66 I C 1.242 177.185 176.117 -0.291 0.000 1.225 66 I CA 1.281 62.414 61.300 -0.278 0.000 1.472 66 I CB -0.597 37.183 38.000 -0.367 0.000 1.094 66 I HN 0.669 nan 8.210 nan 0.000 0.454 67 H N 0.671 119.749 119.070 0.015 0.000 2.539 67 H HA 0.287 4.843 4.556 0.000 0.000 0.269 67 H C 0.810 176.161 175.328 0.039 0.000 0.980 67 H CA -0.257 55.806 56.048 0.025 0.000 1.152 67 H CB 0.175 29.952 29.762 0.025 0.000 1.407 67 H HN 0.253 nan 8.280 nan 0.000 0.564 68 S N 0.850 116.613 115.700 0.105 0.000 2.572 68 S HA -0.068 4.402 4.470 -0.000 0.000 0.279 68 S C -0.277 174.387 174.600 0.107 0.000 1.341 68 S CA -0.574 57.690 58.200 0.106 0.000 1.043 68 S CB 0.459 63.698 63.200 0.065 0.000 0.887 68 S HN 0.321 nan 8.310 nan 0.000 0.516 69 Y N 3.331 123.659 120.300 0.046 0.000 2.712 69 Y HA 0.097 4.647 4.550 -0.000 0.000 0.333 69 Y C 1.298 177.218 175.900 0.033 0.000 1.225 69 Y CA 0.073 58.199 58.100 0.042 0.000 1.499 69 Y CB 0.319 38.804 38.460 0.043 0.000 1.288 69 Y HN 0.705 nan 8.280 nan 0.000 0.575 70 R N 3.737 123.767 120.500 -0.782 0.000 2.592 70 R HA 0.542 4.882 4.340 -0.000 0.000 0.439 70 R C 0.160 176.103 176.300 -0.595 0.000 0.995 70 R CA -0.039 55.748 56.100 -0.522 0.000 1.141 70 R CB -0.118 30.035 30.300 -0.245 0.000 1.495 70 R HN 1.051 nan 8.270 nan 0.000 0.579 71 G N 2.067 110.180 108.800 -1.145 0.000 2.661 71 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 71 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 71 G C -2.126 172.659 174.900 -0.192 0.000 1.298 71 G CA -0.431 44.415 45.100 -0.423 0.000 0.855 71 G HN 0.020 nan 8.290 nan 0.000 0.560 72 P HA 0.271 nan 4.420 nan 0.000 0.225 72 P C 1.302 178.636 177.300 0.057 0.000 1.156 72 P CA 2.268 65.401 63.100 0.056 0.000 0.787 72 P CB 0.026 31.762 31.700 0.061 0.000 0.802 76 E N 0.816 120.978 120.200 -0.064 0.000 2.152 76 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 76 E C 1.782 178.314 176.600 -0.114 0.000 0.983 76 E CA 1.255 57.620 56.400 -0.058 0.000 0.818 76 E CB -0.209 29.480 29.700 -0.018 0.000 0.758 76 E HN 0.434 nan 8.360 nan 0.000 0.467 77 G N 1.286 109.991 108.800 -0.157 0.000 2.402 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 77 G C 1.723 176.324 174.900 -0.497 0.000 1.162 77 G CA 0.348 45.260 45.100 -0.314 0.000 0.777 77 G HN 0.169 nan 8.290 nan 0.000 0.539 78 L N -0.163 120.895 121.223 -0.276 0.000 2.141 78 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 78 L C 2.930 179.783 176.870 -0.029 0.000 1.094 78 L CA 1.028 55.828 54.840 -0.067 0.000 0.763 78 L CB -0.312 41.720 42.059 -0.044 0.000 0.908 78 L HN 0.195 nan 8.230 nan 0.000 0.437 79 K N 0.444 120.800 120.400 -0.074 0.000 2.026 79 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 79 K C 2.069 178.648 176.600 -0.035 0.000 1.048 79 K CA 1.362 57.627 56.287 -0.037 0.000 0.929 79 K CB -0.188 32.288 32.500 -0.041 0.000 0.713 79 K HN 0.220 nan 8.250 nan 0.000 0.439 80 I N 0.310 120.819 120.570 -0.102 0.000 2.226 80 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 80 I C 1.933 178.057 176.117 0.013 0.000 1.100 80 I CA 1.160 62.410 61.300 -0.082 0.000 1.374 80 I CB -0.267 37.646 38.000 -0.145 0.000 1.057 80 I HN 0.027 nan 8.210 nan 0.000 0.413 81 F N 0.901 120.875 119.950 0.039 0.000 2.126 81 F HA -0.223 4.304 4.527 0.000 0.000 0.299 81 F C 2.709 178.512 175.800 0.005 0.000 1.096 81 F CA 1.108 59.128 58.000 0.033 0.000 1.255 81 F CB -1.106 37.934 39.000 0.068 0.000 0.997 81 F HN 0.126 nan 8.300 nan 0.000 0.479 82 Q N 0.158 120.070 119.800 0.185 0.000 2.124 82 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 82 Q C 2.235 178.265 176.000 0.051 0.000 0.977 82 Q CA 1.484 57.343 55.803 0.093 0.000 0.850 82 Q CB -0.592 28.180 28.738 0.056 0.000 0.901 82 Q HN 0.575 nan 8.270 nan 0.000 0.429 83 E N 0.433 120.656 120.200 0.038 0.000 2.106 83 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 83 E C 2.080 178.678 176.600 -0.003 0.000 0.984 83 E CA 0.365 56.765 56.400 -0.001 0.000 0.806 83 E CB 0.048 29.742 29.700 -0.010 0.000 0.750 83 E HN 0.264 nan 8.360 nan 0.000 0.458 84 L N 0.513 121.767 121.223 0.052 0.000 2.093 84 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 84 L C 2.507 179.434 176.870 0.096 0.000 1.085 84 L CA 1.175 56.073 54.840 0.096 0.000 0.755 84 L CB -0.279 41.782 42.059 0.003 0.000 0.904 84 L HN 0.041 nan 8.230 nan 0.000 0.435 85 K N -0.206 120.230 120.400 0.060 0.000 2.062 85 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 85 K C 1.715 178.321 176.600 0.008 0.000 1.051 85 K CA 1.555 57.867 56.287 0.043 0.000 0.941 85 K CB -0.139 32.381 32.500 0.035 0.000 0.719 85 K HN 0.164 nan 8.250 nan 0.000 0.440 86 D N 0.067 120.456 120.400 -0.018 0.000 2.097 86 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 86 D C 1.626 177.858 176.300 -0.113 0.000 0.989 86 D CA 1.459 55.428 54.000 -0.051 0.000 0.827 86 D CB 0.151 40.919 40.800 -0.053 0.000 0.966 86 D HN 0.038 nan 8.370 nan 0.000 0.456 87 T N -1.207 113.224 114.554 -0.206 0.000 2.770 87 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 87 T C 1.153 175.534 174.700 -0.532 0.000 1.039 87 T CA 0.929 62.754 62.100 -0.459 0.000 1.142 87 T CB -0.182 68.242 68.868 -0.741 0.000 0.868 87 T HN 0.130 nan 8.240 nan 0.000 0.435 88 F N -0.064 119.874 119.950 -0.021 0.000 2.727 88 F HA 0.443 4.970 4.527 -0.000 0.000 0.302 88 F C 1.830 177.630 175.800 0.000 0.000 1.107 88 F CA -0.243 57.752 58.000 -0.008 0.000 1.277 88 F CB -0.073 38.924 39.000 -0.006 0.000 1.079 88 F HN 0.257 nan 8.300 nan 0.000 0.594 89 G N 1.658 110.539 108.800 0.135 0.000 2.176 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 89 G C 0.182 175.133 174.900 0.085 0.000 1.024 89 G CA 0.139 45.287 45.100 0.081 0.000 0.755 89 G HN 0.456 nan 8.290 nan 0.000 0.507 90 V N -3.001 116.979 119.914 0.110 0.000 2.881 90 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 90 V C 0.686 176.773 176.094 -0.012 0.000 1.070 90 V CA -1.101 61.237 62.300 0.063 0.000 1.074 90 V CB 1.168 33.036 31.823 0.075 0.000 1.012 90 V HN 0.254 nan 8.190 nan 0.000 0.482 91 K N 2.834 123.187 120.400 -0.079 0.000 2.144 91 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 91 K C -0.589 175.928 176.600 -0.138 0.000 1.005 91 K CA -0.105 56.116 56.287 -0.110 0.000 0.932 91 K CB 1.210 33.624 32.500 -0.142 0.000 1.021 91 K HN 0.709 nan 8.250 nan 0.000 0.462 92 I N 2.932 123.423 120.570 -0.131 0.000 2.608 92 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 92 I C -0.864 175.145 176.117 -0.180 0.000 1.049 92 I CA -0.976 60.222 61.300 -0.171 0.000 1.063 92 I CB 1.830 39.642 38.000 -0.313 0.000 1.248 92 I HN 0.503 nan 8.210 nan 0.000 0.424 93 I N 4.229 124.696 120.570 -0.172 0.000 2.509 93 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 93 I C -0.852 175.200 176.117 -0.109 0.000 1.020 93 I CA 0.162 61.409 61.300 -0.088 0.000 1.088 93 I CB 2.032 40.056 38.000 0.040 0.000 1.267 93 I HN 0.595 nan 8.210 nan 0.000 0.430 94 T N 4.491 119.026 114.554 -0.030 0.000 2.843 94 T HA 0.406 4.756 4.350 -0.000 0.000 0.302 94 T C -1.725 173.027 174.700 0.085 0.000 1.232 94 T CA -0.648 61.504 62.100 0.087 0.000 1.009 94 T CB 1.336 70.381 68.868 0.294 0.000 1.254 94 T HN 0.733 nan 8.240 nan 0.000 0.504 95 D N 1.095 121.521 120.400 0.042 0.000 2.268 95 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 95 D C -0.025 176.243 176.300 -0.054 0.000 1.008 95 D CA -0.646 53.328 54.000 -0.043 0.000 0.939 95 D CB 1.317 42.060 40.800 -0.095 0.000 1.170 95 D HN 0.512 nan 8.370 nan 0.000 0.468 96 V N -2.159 117.707 119.914 -0.081 0.000 2.735 96 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 96 V C -0.661 175.350 176.094 -0.138 0.000 1.061 96 V CA -0.663 61.637 62.300 -0.000 0.000 0.913 96 V CB 1.797 33.659 31.823 0.066 0.000 1.005 96 V HN 0.705 nan 8.190 nan 0.000 0.428 97 H N 0.464 119.500 119.070 -0.057 0.000 3.170 97 H HA 0.482 5.038 4.556 0.000 0.000 0.264 97 H C -0.095 175.214 175.328 -0.033 0.000 1.113 97 H CA 0.090 56.110 56.048 -0.046 0.000 1.194 97 H CB 0.905 30.634 29.762 -0.055 0.000 1.553 97 H HN 0.700 nan 8.280 nan 0.000 0.538 98 E N 0.126 120.332 120.200 0.011 0.000 2.266 98 E HA 0.186 4.536 4.350 -0.000 0.000 0.268 98 E C 0.649 177.183 176.600 -0.109 0.000 0.879 98 E CA -0.412 55.961 56.400 -0.044 0.000 0.762 98 E CB 2.349 31.969 29.700 -0.133 0.000 1.199 98 E HN 0.129 nan 8.360 nan 0.000 0.422 99 I N 1.345 121.912 120.570 -0.004 0.000 2.194 99 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 99 I C 2.258 178.384 176.117 0.014 0.000 1.093 99 I CA 1.676 62.986 61.300 0.017 0.000 1.355 99 I CB -0.399 37.643 38.000 0.070 0.000 1.046 99 I HN 0.613 nan 8.210 nan 0.000 0.413 100 Y N 0.969 121.302 120.300 0.055 0.000 2.333 100 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 100 Y C 2.215 178.148 175.900 0.055 0.000 1.144 100 Y CA 0.889 59.017 58.100 0.047 0.000 1.228 100 Y CB -1.121 37.364 38.460 0.041 0.000 0.985 100 Y HN 0.196 nan 8.280 nan 0.000 0.542 101 Q N -0.183 119.278 119.800 -0.565 0.000 2.369 101 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 101 Q C 2.232 178.187 176.000 -0.076 0.000 0.963 101 Q CA 1.086 56.696 55.803 -0.321 0.000 0.894 101 Q CB -0.277 28.283 28.738 -0.297 0.000 0.965 101 Q HN 0.620 nan 8.270 nan 0.000 0.475 102 C N 0.455 119.730 119.300 -0.042 0.000 2.413 102 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 102 C C 2.622 177.621 174.990 0.016 0.000 1.228 102 C CA 1.139 60.157 59.018 0.001 0.000 1.731 102 C CB -0.740 27.001 27.740 0.002 0.000 2.042 102 C HN 0.524 nan 8.230 nan 0.000 0.468 103 Q N 1.117 120.931 119.800 0.023 0.000 2.046 103 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 103 Q C -0.264 175.751 176.000 0.025 0.000 0.975 103 Q CA 2.189 58.008 55.803 0.027 0.000 0.836 103 Q CB -1.226 27.532 28.738 0.034 0.000 0.896 103 Q HN 0.470 nan 8.270 nan 0.000 0.428 104 P HA -0.110 nan 4.420 nan 0.000 0.217 104 P C 1.217 178.520 177.300 0.005 0.000 1.150 104 P CA 1.098 64.207 63.100 0.016 0.000 0.832 104 P CB -0.012 31.700 31.700 0.020 0.000 0.787 105 V N 0.915 120.831 119.914 0.003 0.000 2.358 105 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 105 V C 2.789 178.906 176.094 0.038 0.000 1.047 105 V CA 2.180 64.498 62.300 0.030 0.000 1.035 105 V CB -1.742 30.133 31.823 0.086 0.000 0.658 105 V HN 0.094 nan 8.190 nan 0.000 0.452 106 A N -0.437 122.400 122.820 0.028 0.000 2.067 106 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 106 A C 1.873 179.466 177.584 0.015 0.000 1.158 106 A CA 1.690 53.739 52.037 0.019 0.000 0.661 106 A CB -0.484 18.526 19.000 0.016 0.000 0.801 106 A HN 0.528 nan 8.150 nan 0.000 0.452 107 D N -0.814 119.597 120.400 0.018 0.000 2.312 107 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 107 D C 1.682 177.993 176.300 0.019 0.000 0.964 107 D CA 0.928 54.938 54.000 0.016 0.000 0.877 107 D CB 0.297 41.107 40.800 0.017 0.000 0.924 107 D HN 0.298 nan 8.370 nan 0.000 0.515 108 V N -0.054 119.876 119.914 0.026 0.000 2.908 108 V HA 0.037 4.157 4.120 -0.000 0.000 0.240 108 V C 1.096 177.195 176.094 0.008 0.000 1.117 108 V CA 0.312 62.635 62.300 0.038 0.000 1.133 108 V CB 0.756 32.631 31.823 0.088 0.000 0.857 108 V HN 0.018 nan 8.190 nan 0.000 0.478 109 V N -2.069 117.833 119.914 -0.019 0.000 3.234 109 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 109 V C 0.688 176.750 176.094 -0.053 0.000 1.081 109 V CA -0.216 62.031 62.300 -0.088 0.000 1.037 109 V CB 1.285 33.007 31.823 -0.168 0.000 1.148 109 V HN 0.250 nan 8.190 nan 0.000 0.453 110 D N 0.220 120.580 120.400 -0.066 0.000 2.277 110 D HA 0.282 4.922 4.640 -0.000 0.000 0.209 110 D C 0.356 176.649 176.300 -0.013 0.000 0.970 110 D CA 1.258 55.238 54.000 -0.034 0.000 0.874 110 D CB 0.799 41.574 40.800 -0.042 0.000 0.982 110 D HN 0.507 nan 8.370 nan 0.000 0.504 111 I N 1.269 121.831 120.570 -0.014 0.000 2.582 111 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 111 I C -0.641 175.477 176.117 0.002 0.000 1.066 111 I CA -0.669 60.638 61.300 0.012 0.000 1.053 111 I CB 3.001 41.036 38.000 0.057 0.000 1.241 111 I HN -0.313 nan 8.210 nan 0.000 0.421 112 I N 4.759 125.330 120.570 0.003 0.000 2.412 112 I HA 0.332 4.502 4.170 -0.000 0.000 0.296 112 I C -0.271 175.835 176.117 -0.018 0.000 0.987 112 I CA -0.550 60.753 61.300 0.006 0.000 1.180 112 I CB 1.869 39.876 38.000 0.012 0.000 1.340 112 I HN 0.582 nan 8.210 nan 0.000 0.455 113 Q N 5.361 125.145 119.800 -0.026 0.000 2.271 113 Q HA 0.408 4.748 4.340 -0.000 0.000 0.258 113 Q C -1.345 174.583 176.000 -0.119 0.000 0.936 113 Q CA -0.896 54.865 55.803 -0.069 0.000 0.909 113 Q CB 1.891 30.599 28.738 -0.049 0.000 1.253 113 Q HN 0.529 nan 8.270 nan 0.000 0.440 114 L N 7.298 128.439 121.223 -0.136 0.000 2.268 114 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 114 L C -2.453 174.292 176.870 -0.210 0.000 1.064 114 L CA -1.863 52.881 54.840 -0.161 0.000 0.824 114 L CB 0.790 42.779 42.059 -0.117 0.000 1.202 114 L HN 0.561 nan 8.230 nan 0.000 0.433 115 P HA 0.048 nan 4.420 nan 0.000 0.266 115 P C 0.159 177.330 177.300 -0.216 0.000 1.195 115 P CA 0.244 63.157 63.100 -0.310 0.000 0.768 115 P CB 0.758 32.157 31.700 -0.501 0.000 0.838 116 A N 2.919 125.577 122.820 -0.270 0.000 1.883 116 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 116 A C 1.698 179.275 177.584 -0.011 0.000 1.186 116 A CA 1.688 53.595 52.037 -0.216 0.000 0.624 116 A CB -1.603 17.202 19.000 -0.325 0.000 0.822 116 A HN 0.489 nan 8.150 nan 0.000 0.444 117 F N -0.233 119.734 119.950 0.030 0.000 2.269 117 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 117 F C 1.668 177.520 175.800 0.086 0.000 1.082 117 F CA 0.607 58.675 58.000 0.114 0.000 1.360 117 F CB -0.597 38.465 39.000 0.103 0.000 1.041 117 F HN 0.097 nan 8.300 nan 0.000 0.512 118 L N -0.938 120.393 121.223 0.181 0.000 2.700 118 L HA 0.312 4.652 4.340 -0.000 0.000 0.234 118 L C 2.097 178.988 176.870 0.034 0.000 1.156 118 L CA 0.146 55.041 54.840 0.092 0.000 0.946 118 L CB -0.680 41.390 42.059 0.019 0.000 1.216 118 L HN 0.007 nan 8.230 nan 0.000 0.493 119 A N 0.700 123.535 122.820 0.025 0.000 2.076 119 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 119 A C 2.232 179.818 177.584 0.005 0.000 1.160 119 A CA 1.391 53.416 52.037 -0.019 0.000 0.653 119 A CB -0.274 18.685 19.000 -0.068 0.000 0.801 119 A HN 0.443 nan 8.150 nan 0.000 0.455 120 R N -0.632 119.898 120.500 0.049 0.000 2.432 120 R HA 0.107 4.447 4.340 -0.000 0.000 0.260 120 R C -0.396 175.928 176.300 0.039 0.000 0.935 120 R CA -0.190 55.938 56.100 0.046 0.000 1.080 120 R CB 0.326 30.673 30.300 0.078 0.000 1.155 120 R HN 0.377 nan 8.270 nan 0.000 0.531 121 Q N 1.083 120.905 119.800 0.036 0.000 2.381 121 Q HA 0.049 4.388 4.340 -0.000 0.000 0.243 121 Q C 0.674 176.685 176.000 0.018 0.000 1.154 121 Q CA 0.451 56.272 55.803 0.030 0.000 0.899 121 Q CB 1.003 29.761 28.738 0.033 0.000 1.396 121 Q HN 0.075 nan 8.270 nan 0.000 0.485 122 T N 1.548 116.113 114.554 0.018 0.000 2.737 122 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 122 T C 0.826 175.534 174.700 0.013 0.000 1.040 122 T CA 1.586 63.694 62.100 0.013 0.000 1.142 122 T CB 0.143 69.019 68.868 0.014 0.000 0.861 122 T HN 0.457 nan 8.240 nan 0.000 0.456 123 D N 0.566 120.977 120.400 0.017 0.000 2.183 123 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 123 D C 1.983 178.293 176.300 0.017 0.000 0.969 123 D CA 0.386 54.397 54.000 0.019 0.000 0.842 123 D CB -0.344 40.471 40.800 0.025 0.000 0.957 123 D HN 0.227 nan 8.370 nan 0.000 0.484 124 L N 0.546 121.776 121.223 0.013 0.000 2.072 124 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 124 L C 2.119 178.985 176.870 -0.007 0.000 1.079 124 L CA 1.176 56.018 54.840 0.002 0.000 0.752 124 L CB -0.390 41.666 42.059 -0.005 0.000 0.906 124 L HN -0.163 nan 8.230 nan 0.000 0.436 125 V N 0.025 119.934 119.914 -0.007 0.000 2.287 125 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 125 V C 2.604 178.695 176.094 -0.006 0.000 1.053 125 V CA 2.109 64.402 62.300 -0.012 0.000 1.027 125 V CB -0.729 31.088 31.823 -0.011 0.000 0.646 125 V HN 0.619 nan 8.190 nan 0.000 0.447 126 E N 0.349 120.550 120.200 0.001 0.000 2.077 126 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 126 E C 1.405 178.009 176.600 0.007 0.000 0.989 126 E CA 0.844 57.247 56.400 0.005 0.000 0.800 126 E CB -0.112 29.593 29.700 0.009 0.000 0.746 126 E HN 0.629 nan 8.360 nan 0.000 0.452 130 K N 1.166 121.569 120.400 0.006 0.000 2.362 130 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 130 K C 1.883 178.489 176.600 0.010 0.000 1.046 130 K CA 1.668 57.960 56.287 0.009 0.000 0.952 130 K CB -0.219 32.288 32.500 0.012 0.000 0.753 130 K HN 0.753 nan 8.250 nan 0.000 0.466 131 T N -2.758 111.802 114.554 0.010 0.000 2.995 131 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 131 T C 1.595 176.300 174.700 0.009 0.000 1.091 131 T CA 0.986 63.093 62.100 0.011 0.000 1.128 131 T CB -0.136 68.739 68.868 0.011 0.000 0.891 131 T HN 0.346 nan 8.240 nan 0.000 0.492 132 G N 1.269 110.073 108.800 0.007 0.000 2.179 132 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.260 132 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.260 132 G C 0.357 175.260 174.900 0.006 0.000 0.977 132 G CA 0.114 45.218 45.100 0.006 0.000 0.641 132 G HN 1.213 nan 8.290 nan 0.000 0.533 133 A N -0.494 122.330 122.820 0.005 0.000 2.346 133 A HA 0.690 5.010 4.320 -0.000 0.000 0.252 133 A C 0.902 178.489 177.584 0.005 0.000 1.089 133 A CA 0.408 52.448 52.037 0.005 0.000 0.797 133 A CB 0.669 19.672 19.000 0.005 0.000 1.047 133 A HN 1.167 nan 8.150 nan 0.000 0.494 134 V N 1.034 120.953 119.914 0.009 0.000 2.686 134 V HA 0.205 4.325 4.120 -0.000 0.000 0.295 134 V C 0.109 176.205 176.094 0.005 0.000 1.055 134 V CA 0.465 62.772 62.300 0.013 0.000 1.050 134 V CB 0.667 32.508 31.823 0.029 0.000 0.984 134 V HN 0.576 nan 8.190 nan 0.000 0.482 135 I N 4.372 124.939 120.570 -0.005 0.000 2.433 135 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 135 I C 0.134 176.227 176.117 -0.040 0.000 1.001 135 I CA -0.148 61.139 61.300 -0.022 0.000 1.119 135 I CB 1.468 39.453 38.000 -0.026 0.000 1.289 135 I HN 0.623 nan 8.210 nan 0.000 0.438 136 N N 5.806 124.470 118.700 -0.061 0.000 2.437 136 N HA 0.361 5.101 4.740 -0.000 0.000 0.259 136 N C -1.264 174.174 175.510 -0.120 0.000 0.983 136 N CA -0.456 52.531 53.050 -0.106 0.000 0.937 136 N CB 1.383 39.790 38.487 -0.134 0.000 1.122 136 N HN 0.267 nan 8.380 nan 0.000 0.499 137 V N 4.498 124.340 119.914 -0.120 0.000 2.368 137 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 137 V C 0.272 176.266 176.094 -0.166 0.000 1.045 137 V CA -0.598 61.626 62.300 -0.127 0.000 0.899 137 V CB 0.827 32.591 31.823 -0.098 0.000 1.006 137 V HN 0.541 nan 8.190 nan 0.000 0.470 138 K N 4.347 124.628 120.400 -0.199 0.000 2.316 138 K HA 0.209 4.529 4.320 -0.000 0.000 0.289 138 K C 0.102 176.573 176.600 -0.215 0.000 1.070 138 K CA -0.246 55.896 56.287 -0.242 0.000 0.928 138 K CB 0.860 33.186 32.500 -0.290 0.000 1.039 138 K HN 0.605 nan 8.250 nan 0.000 0.480 139 K N 4.838 125.118 120.400 -0.200 0.000 2.412 139 K HA 0.095 4.415 4.320 -0.000 0.000 0.284 139 K C -2.252 174.191 176.600 -0.262 0.000 1.046 139 K CA -1.288 54.872 56.287 -0.212 0.000 0.999 139 K CB 0.362 32.751 32.500 -0.185 0.000 0.941 139 K HN 0.157 nan 8.250 nan 0.000 0.474 140 P HA -0.082 nan 4.420 nan 0.000 0.267 140 P C -0.290 176.744 177.300 -0.442 0.000 1.200 140 P CA 0.005 62.785 63.100 -0.533 0.000 0.772 140 P CB 0.629 31.623 31.700 -1.177 0.000 0.855 141 Q N 1.679 121.357 119.800 -0.202 0.000 2.437 141 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 141 Q C 0.516 176.547 176.000 0.052 0.000 0.972 141 Q CA 1.476 57.270 55.803 -0.014 0.000 0.903 141 Q CB -0.718 28.097 28.738 0.128 0.000 0.967 141 Q HN 0.572 nan 8.270 nan 0.000 0.486 142 F N -1.795 118.183 119.950 0.047 0.000 2.654 142 F HA 0.498 5.024 4.527 -0.000 0.000 0.303 142 F C -0.233 175.578 175.800 0.018 0.000 1.099 142 F CA -1.153 56.870 58.000 0.037 0.000 1.270 142 F CB 0.221 39.249 39.000 0.046 0.000 1.024 142 F HN -0.112 nan 8.300 nan 0.000 0.548 143 L N 1.737 122.769 121.223 -0.317 0.000 2.317 143 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 143 L C 0.433 177.233 176.870 -0.117 0.000 1.024 143 L CA -0.704 54.010 54.840 -0.211 0.000 0.810 143 L CB 1.730 43.582 42.059 -0.345 0.000 1.240 143 L HN 0.284 nan 8.230 nan 0.000 0.427 144 S N 4.076 119.740 115.700 -0.059 0.000 2.603 144 S HA 0.399 4.869 4.470 -0.000 0.000 0.268 144 S C -1.867 172.683 174.600 -0.084 0.000 1.317 144 S CA -0.883 57.281 58.200 -0.059 0.000 1.012 144 S CB 0.658 63.840 63.200 -0.031 0.000 0.926 144 S HN 0.575 nan 8.310 nan 0.000 0.539 145 P HA -0.124 nan 4.420 nan 0.000 0.215 145 P C 1.694 178.950 177.300 -0.072 0.000 1.153 145 P CA 1.767 64.804 63.100 -0.104 0.000 0.853 145 P CB -0.446 31.180 31.700 -0.123 0.000 0.788 146 S N -1.484 114.184 115.700 -0.053 0.000 2.442 146 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 146 S C 1.271 175.850 174.600 -0.034 0.000 1.007 146 S CA 0.416 58.595 58.200 -0.036 0.000 0.965 146 S CB -1.001 62.184 63.200 -0.025 0.000 0.773 146 S HN 0.247 nan 8.310 nan 0.000 0.504 150 N N 0.939 119.630 118.700 -0.016 0.000 2.188 150 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 150 N C 2.161 177.663 175.510 -0.013 0.000 1.018 150 N CA 1.190 54.233 53.050 -0.011 0.000 0.858 150 N CB 0.209 38.691 38.487 -0.008 0.000 0.989 150 N HN 0.396 nan 8.380 nan 0.000 0.426 151 I N 0.759 121.316 120.570 -0.022 0.000 2.353 151 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 151 I C 2.200 178.304 176.117 -0.021 0.000 1.119 151 I CA 0.592 61.877 61.300 -0.024 0.000 1.417 151 I CB -0.287 37.690 38.000 -0.039 0.000 1.078 151 I HN -0.132 nan 8.210 nan 0.000 0.421 152 V N 1.157 121.059 119.914 -0.021 0.000 2.287 152 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 152 V C 2.389 178.477 176.094 -0.010 0.000 1.053 152 V CA 2.000 64.290 62.300 -0.015 0.000 1.027 152 V CB -0.677 31.138 31.823 -0.013 0.000 0.646 152 V HN 0.443 nan 8.190 nan 0.000 0.447 153 E N -0.163 120.032 120.200 -0.008 0.000 2.077 153 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 153 E C 2.309 178.907 176.600 -0.004 0.000 0.989 153 E CA 1.442 57.839 56.400 -0.005 0.000 0.800 153 E CB -0.190 29.508 29.700 -0.003 0.000 0.746 153 E HN 0.531 nan 8.360 nan 0.000 0.452 154 K N 0.965 121.362 120.400 -0.005 0.000 2.057 154 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 154 K C 2.061 178.658 176.600 -0.004 0.000 1.049 154 K CA 1.161 57.446 56.287 -0.003 0.000 0.931 154 K CB -0.051 32.447 32.500 -0.004 0.000 0.714 154 K HN 0.072 nan 8.250 nan 0.000 0.440 155 I N 1.077 121.643 120.570 -0.007 0.000 2.252 155 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 155 I C 2.123 178.238 176.117 -0.004 0.000 1.102 155 I CA 1.290 62.586 61.300 -0.007 0.000 1.385 155 I CB -0.223 37.770 38.000 -0.012 0.000 1.064 155 I HN 0.240 nan 8.210 nan 0.000 0.414 156 E N 0.530 120.728 120.200 -0.003 0.000 2.153 156 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 156 E C 1.974 178.574 176.600 0.001 0.000 0.988 156 E CA 0.980 57.379 56.400 -0.001 0.000 0.811 156 E CB -0.099 29.601 29.700 -0.000 0.000 0.746 156 E HN 0.470 nan 8.360 nan 0.000 0.466 157 E N -0.088 120.112 120.200 0.001 0.000 2.265 157 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 157 E C 1.255 177.857 176.600 0.003 0.000 0.996 157 E CA 0.693 57.094 56.400 0.002 0.000 0.832 157 E CB 0.080 29.782 29.700 0.002 0.000 0.756 157 E HN 0.233 nan 8.360 nan 0.000 0.491 158 C N 0.017 119.318 119.300 0.002 0.000 2.626 158 C HA 0.298 4.758 4.460 -0.000 0.000 0.266 158 C C 1.401 176.393 174.990 0.004 0.000 1.317 158 C CA 0.409 59.429 59.018 0.003 0.000 1.716 158 C CB -0.876 26.866 27.740 0.003 0.000 1.819 158 C HN 0.670 nan 8.230 nan 0.000 0.578 159 G N 1.952 110.754 108.800 0.003 0.000 2.132 159 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.228 159 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.228 159 G C -0.395 174.507 174.900 0.004 0.000 1.000 159 G CA 0.229 45.331 45.100 0.004 0.000 0.693 159 G HN 0.492 nan 8.290 nan 0.000 0.515 160 N N 0.242 118.943 118.700 0.002 0.000 2.410 160 N HA 0.481 5.221 4.740 -0.000 0.000 0.287 160 N C -0.229 175.282 175.510 0.002 0.000 1.044 160 N CA -0.624 52.427 53.050 0.002 0.000 0.881 160 N CB 1.636 40.124 38.487 0.001 0.000 1.405 160 N HN -0.019 nan 8.380 nan 0.000 0.490 161 D N 1.611 122.013 120.400 0.003 0.000 2.398 161 D HA 0.086 4.726 4.640 -0.000 0.000 0.210 161 D C -0.266 176.037 176.300 0.006 0.000 1.094 161 D CA 0.260 54.262 54.000 0.004 0.000 0.839 161 D CB 0.710 41.513 40.800 0.006 0.000 0.963 161 D HN 0.411 nan 8.370 nan 0.000 0.506 162 K N 1.365 121.769 120.400 0.006 0.000 2.155 162 K HA 0.310 4.630 4.320 -0.000 0.000 0.240 162 K C -0.087 176.517 176.600 0.007 0.000 1.193 162 K CA 0.119 56.412 56.287 0.010 0.000 1.104 162 K CB 0.363 32.870 32.500 0.012 0.000 1.558 162 K HN 0.022 nan 8.250 nan 0.000 0.313 163 I N 2.563 123.136 120.570 0.005 0.000 2.474 163 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 163 I C -0.177 175.939 176.117 -0.003 0.000 1.005 163 I CA -0.930 60.367 61.300 -0.005 0.000 1.113 163 I CB 1.669 39.663 38.000 -0.010 0.000 1.289 163 I HN 0.204 nan 8.210 nan 0.000 0.436 164 I N 6.177 126.734 120.570 -0.021 0.000 2.569 164 I HA 0.451 4.621 4.170 -0.000 0.000 0.296 164 I C -0.847 175.235 176.117 -0.060 0.000 1.028 164 I CA -0.671 60.609 61.300 -0.033 0.000 1.082 164 I CB 2.077 40.042 38.000 -0.059 0.000 1.264 164 I HN 0.283 nan 8.210 nan 0.000 0.429 165 L N 5.384 126.583 121.223 -0.041 0.000 2.333 165 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 165 L C -0.894 175.950 176.870 -0.043 0.000 1.004 165 L CA -0.548 54.263 54.840 -0.049 0.000 0.820 165 L CB 1.897 43.944 42.059 -0.019 0.000 1.247 165 L HN 0.592 nan 8.230 nan 0.000 0.416 166 C N 3.226 122.470 119.300 -0.092 0.000 2.322 166 C HA 0.333 4.793 4.460 -0.000 0.000 0.324 166 C C -0.132 174.817 174.990 -0.068 0.000 1.249 166 C CA -0.700 58.263 59.018 -0.091 0.000 1.453 166 C CB 0.642 28.229 27.740 -0.256 0.000 2.145 166 C HN 0.766 nan 8.230 nan 0.000 0.466 167 D N 3.438 123.878 120.400 0.066 0.000 2.304 167 D HA 0.272 4.912 4.640 -0.000 0.000 0.250 167 D C 0.422 176.788 176.300 0.110 0.000 1.107 167 D CA -0.071 53.944 54.000 0.025 0.000 0.885 167 D CB 0.874 41.624 40.800 -0.083 0.000 1.192 167 D HN 0.809 nan 8.370 nan 0.000 0.436 168 R N 2.085 122.598 120.500 0.020 0.000 2.642 168 R HA 0.470 4.810 4.340 -0.000 0.000 0.435 168 R C 0.721 177.066 176.300 0.075 0.000 1.046 168 R CA -0.514 55.611 56.100 0.041 0.000 1.103 168 R CB 0.355 30.624 30.300 -0.051 0.000 1.425 168 R HN 0.477 nan 8.270 nan 0.000 0.586 169 G N 0.476 109.324 108.800 0.079 0.000 2.746 169 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.685 169 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.685 169 G C -0.794 174.114 174.900 0.013 0.000 1.350 169 G CA -0.408 44.729 45.100 0.061 0.000 0.837 169 G HN 0.161 nan 8.290 nan 0.000 0.564 170 T N 0.587 115.156 114.554 0.026 0.000 2.900 170 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 170 T C 0.346 175.113 174.700 0.112 0.000 1.044 170 T CA -0.686 61.438 62.100 0.040 0.000 0.995 170 T CB 1.520 70.390 68.868 0.003 0.000 1.072 170 T HN 0.761 nan 8.240 nan 0.000 0.473 171 N N 1.045 119.829 118.700 0.140 0.000 2.412 171 N HA 0.277 5.017 4.740 -0.000 0.000 0.254 171 N C -1.199 174.450 175.510 0.231 0.000 1.232 171 N CA 0.182 53.337 53.050 0.176 0.000 0.880 171 N CB 0.283 38.871 38.487 0.169 0.000 1.076 171 N HN 0.427 nan 8.380 nan 0.000 0.458 172 F N 2.696 122.666 119.950 0.033 0.000 2.810 172 F HA 0.463 4.989 4.527 -0.000 0.000 0.373 172 F C 0.514 176.307 175.800 -0.013 0.000 1.174 172 F CA 0.111 58.114 58.000 0.005 0.000 1.141 172 F CB 0.016 39.023 39.000 0.013 0.000 1.420 172 F HN 0.658 nan 8.300 nan 0.000 0.518 173 G N 2.858 111.406 108.800 -0.421 0.000 2.642 173 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 173 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 173 G C -1.365 173.408 174.900 -0.212 0.000 1.338 173 G CA -0.564 44.258 45.100 -0.464 0.000 0.883 173 G HN 0.499 nan 8.290 nan 0.000 0.570 174 Y N 1.771 122.025 120.300 -0.077 0.000 2.335 174 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 174 Y C 1.278 177.182 175.900 0.007 0.000 1.094 174 Y CA 0.018 58.103 58.100 -0.025 0.000 1.253 174 Y CB 0.784 39.227 38.460 -0.028 0.000 1.203 174 Y HN 0.611 nan 8.280 nan 0.000 0.508 175 D N 1.494 122.019 120.400 0.208 0.000 2.751 175 D HA -0.270 4.370 4.640 -0.000 0.000 0.233 175 D C -0.686 175.695 176.300 0.135 0.000 1.149 175 D CA 0.911 54.997 54.000 0.143 0.000 0.682 175 D CB -0.835 40.029 40.800 0.108 0.000 1.068 175 D HN 0.576 nan 8.370 nan 0.000 0.429 176 N N -0.359 118.431 118.700 0.150 0.000 2.331 176 N HA 0.651 5.391 4.740 -0.000 0.000 0.280 176 N C -1.435 174.198 175.510 0.206 0.000 1.155 176 N CA -0.531 52.623 53.050 0.172 0.000 0.822 176 N CB 1.540 40.144 38.487 0.196 0.000 1.619 176 N HN 0.016 nan 8.380 nan 0.000 0.476 177 L N 2.033 123.368 121.223 0.186 0.000 2.370 177 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 177 L C -0.599 176.339 176.870 0.113 0.000 1.002 177 L CA -0.827 54.111 54.840 0.164 0.000 0.818 177 L CB 2.136 44.271 42.059 0.126 0.000 1.325 177 L HN 0.444 nan 8.230 nan 0.000 0.418 178 I N 1.481 122.083 120.570 0.053 0.000 2.608 178 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 178 I C -0.750 175.346 176.117 -0.035 0.000 1.049 178 I CA -0.944 60.316 61.300 -0.067 0.000 1.063 178 I CB 2.754 40.571 38.000 -0.305 0.000 1.248 178 I HN 0.154 nan 8.210 nan 0.000 0.424 179 V N 4.244 124.142 119.914 -0.026 0.000 2.383 179 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 179 V C -0.042 175.984 176.094 -0.114 0.000 1.036 179 V CA -0.347 61.930 62.300 -0.038 0.000 0.889 179 V CB 1.344 33.181 31.823 0.023 0.000 0.985 179 V HN 0.642 nan 8.190 nan 0.000 0.459 183 G N 0.406 109.106 108.800 -0.167 0.000 2.422 183 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G C 1.134 175.892 174.900 -0.236 0.000 1.146 183 G CA 0.936 45.883 45.100 -0.254 0.000 0.769 183 G HN 0.151 nan 8.290 nan 0.000 0.547 184 F N 1.843 121.750 119.950 -0.073 0.000 2.095 184 F HA -0.079 4.447 4.527 -0.000 0.000 0.298 184 F C 3.059 178.837 175.800 -0.037 0.000 1.104 184 F CA 1.613 59.579 58.000 -0.057 0.000 1.232 184 F CB -0.572 38.385 39.000 -0.072 0.000 0.987 184 F HN 0.066 nan 8.300 nan 0.000 0.475 185 S N -0.563 115.223 115.700 0.143 0.000 2.453 185 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 185 S C 1.134 175.754 174.600 0.034 0.000 1.005 185 S CA 0.130 58.375 58.200 0.075 0.000 0.949 185 S CB -0.318 62.916 63.200 0.056 0.000 0.774 185 S HN -0.058 nan 8.310 nan 0.000 0.510 189 K N 2.050 122.460 120.400 0.017 0.000 2.026 189 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 189 K C 1.985 178.587 176.600 0.004 0.000 1.048 189 K CA 1.655 57.948 56.287 0.010 0.000 0.929 189 K CB -0.084 32.421 32.500 0.007 0.000 0.713 189 K HN 0.226 nan 8.250 nan 0.000 0.439 190 A N 0.711 123.530 122.820 -0.001 0.000 2.019 190 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 190 A C 1.932 179.514 177.584 -0.004 0.000 1.164 190 A CA 1.907 53.941 52.037 -0.006 0.000 0.644 190 A CB -0.457 18.534 19.000 -0.015 0.000 0.805 190 A HN 0.538 nan 8.150 nan 0.000 0.449 191 S N -1.870 113.830 115.700 -0.001 0.000 2.556 191 S HA 0.184 4.654 4.470 -0.000 0.000 0.216 191 S C 0.372 174.975 174.600 0.006 0.000 0.970 191 S CA 0.273 58.474 58.200 0.001 0.000 0.912 191 S CB 0.084 63.285 63.200 0.002 0.000 0.790 191 S HN 0.361 nan 8.310 nan 0.000 0.504 192 K N 0.771 121.176 120.400 0.007 0.000 3.125 192 K HA -0.162 4.158 4.320 -0.000 0.000 0.268 192 K C 0.825 177.433 176.600 0.013 0.000 1.078 192 K CA 0.711 57.004 56.287 0.009 0.000 0.775 192 K CB -2.529 29.975 32.500 0.007 0.000 1.253 192 K HN 1.317 nan 8.250 nan 0.000 0.486 193 G N -0.946 107.865 108.800 0.018 0.000 2.131 193 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.223 193 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.223 193 G C 0.101 175.017 174.900 0.027 0.000 0.990 193 G CA 0.183 45.297 45.100 0.023 0.000 0.671 193 G HN 0.370 nan 8.290 nan 0.000 0.521 194 S N 1.570 117.285 115.700 0.025 0.000 2.572 194 S HA 0.462 4.932 4.470 -0.000 0.000 0.279 194 S C -1.863 172.761 174.600 0.040 0.000 1.341 194 S CA -0.528 57.688 58.200 0.026 0.000 1.043 194 S CB 1.074 64.284 63.200 0.016 0.000 0.887 194 S HN 0.258 nan 8.310 nan 0.000 0.516 195 P HA 0.170 nan 4.420 nan 0.000 0.268 195 P C -1.130 176.213 177.300 0.072 0.000 1.204 195 P CA -0.120 63.020 63.100 0.067 0.000 0.768 195 P CB 0.365 32.114 31.700 0.081 0.000 0.842 196 V N 5.032 125.005 119.914 0.099 0.000 2.555 196 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 196 V C 0.489 176.681 176.094 0.162 0.000 1.038 196 V CA -0.604 61.782 62.300 0.143 0.000 0.887 196 V CB 1.403 33.368 31.823 0.237 0.000 0.991 196 V HN 0.431 nan 8.190 nan 0.000 0.434 197 I N 0.997 121.670 120.570 0.172 0.000 2.846 197 I HA 0.732 4.902 4.170 -0.000 0.000 0.307 197 I C -1.507 174.830 176.117 0.365 0.000 1.053 197 I CA -0.753 60.667 61.300 0.200 0.000 1.050 197 I CB 2.325 40.366 38.000 0.068 0.000 1.239 197 I HN 0.481 nan 8.210 nan 0.000 0.439 198 F N 3.614 123.671 119.950 0.178 0.000 2.449 198 F HA 0.435 4.962 4.527 0.000 0.000 0.342 198 F C -0.617 175.302 175.800 0.199 0.000 1.127 198 F CA -1.281 56.861 58.000 0.238 0.000 0.975 198 F CB 1.207 40.319 39.000 0.186 0.000 1.146 198 F HN 0.563 nan 8.300 nan 0.000 0.444 199 D N 5.840 126.187 120.400 -0.089 0.000 2.494 199 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 199 D C 0.922 176.875 176.300 -0.577 0.000 1.153 199 D CA 0.194 54.059 54.000 -0.225 0.000 0.954 199 D CB 0.930 41.559 40.800 -0.285 0.000 1.034 199 D HN 0.475 nan 8.370 nan 0.000 0.518 200 V N 3.721 123.140 119.914 -0.826 0.000 2.515 200 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 200 V C 1.886 177.805 176.094 -0.292 0.000 1.058 200 V CA 2.186 64.017 62.300 -0.782 0.000 1.064 200 V CB -0.249 31.297 31.823 -0.462 0.000 0.675 200 V HN 0.587 nan 8.190 nan 0.000 0.461 201 T N -0.293 114.119 114.554 -0.237 0.000 2.674 201 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 201 T C 1.517 176.044 174.700 -0.287 0.000 1.039 201 T CA 2.347 64.286 62.100 -0.268 0.000 1.150 201 T CB -0.431 68.210 68.868 -0.378 0.000 0.864 201 T HN 0.772 nan 8.240 nan 0.000 0.427 202 H N 0.198 119.256 119.070 -0.021 0.000 2.551 202 H HA 0.252 4.808 4.556 -0.000 0.000 0.266 202 H C 2.265 177.589 175.328 -0.008 0.000 0.977 202 H CA 0.369 56.404 56.048 -0.022 0.000 1.163 202 H CB 0.142 29.867 29.762 -0.062 0.000 1.381 202 H HN 0.183 nan 8.280 nan 0.000 0.581 203 S N 0.327 116.058 115.700 0.052 0.000 2.489 203 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 203 S C 0.673 175.336 174.600 0.106 0.000 0.995 203 S CA 0.193 58.461 58.200 0.113 0.000 0.934 203 S CB 0.089 63.420 63.200 0.217 0.000 0.771 203 S HN 0.249 nan 8.310 nan 0.000 0.522 204 L N 3.332 124.594 121.223 0.066 0.000 2.407 204 L HA 0.171 4.511 4.340 -0.000 0.000 0.282 204 L C 0.925 177.841 176.870 0.077 0.000 1.110 204 L CA -0.557 54.324 54.840 0.067 0.000 0.863 204 L CB 0.125 42.207 42.059 0.039 0.000 1.207 204 L HN 0.260 nan 8.230 nan 0.000 0.454 219 A N 0.492 123.332 122.820 0.033 0.000 2.209 219 A HA -0.047 4.273 4.320 -0.000 0.000 0.212 219 A C 0.558 178.172 177.584 0.051 0.000 1.158 219 A CA 1.054 53.113 52.037 0.038 0.000 0.742 219 A CB -0.151 18.868 19.000 0.031 0.000 0.790 219 A HN 0.522 nan 8.150 nan 0.000 0.472 220 Q N -0.516 119.319 119.800 0.057 0.000 2.220 220 Q HA 0.149 4.489 4.340 -0.000 0.000 0.205 220 Q C 1.157 177.215 176.000 0.096 0.000 0.865 220 Q CA -0.008 55.836 55.803 0.069 0.000 0.960 220 Q CB 0.412 29.188 28.738 0.063 0.000 1.097 220 Q HN 0.458 nan 8.270 nan 0.000 0.493 221 V N 0.170 120.149 119.914 0.109 0.000 2.407 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 221 V C 2.053 178.308 176.094 0.269 0.000 1.055 221 V CA 2.240 64.634 62.300 0.157 0.000 1.049 221 V CB -0.658 31.233 31.823 0.112 0.000 0.662 221 V HN 0.394 nan 8.190 nan 0.000 0.455 222 T N 0.784 115.492 114.554 0.258 0.000 2.737 222 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 222 T C 1.831 176.550 174.700 0.032 0.000 1.038 222 T CA 1.723 63.922 62.100 0.167 0.000 1.144 222 T CB -0.290 68.652 68.868 0.123 0.000 0.866 222 T HN 0.851 nan 8.240 nan 0.000 0.434 223 E N 1.346 121.577 120.200 0.052 0.000 2.106 223 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 223 E C 2.294 178.927 176.600 0.055 0.000 0.984 223 E CA 0.804 57.221 56.400 0.028 0.000 0.806 223 E CB -0.535 29.182 29.700 0.029 0.000 0.750 223 E HN 0.376 nan 8.360 nan 0.000 0.458 224 L N 0.579 121.869 121.223 0.111 0.000 2.093 224 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 224 L C 2.618 179.654 176.870 0.276 0.000 1.085 224 L CA 1.215 56.166 54.840 0.186 0.000 0.755 224 L CB -0.435 41.765 42.059 0.234 0.000 0.904 224 L HN 0.303 nan 8.230 nan 0.000 0.435 225 A N -0.051 122.897 122.820 0.214 0.000 1.902 225 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 225 A C 2.261 179.862 177.584 0.030 0.000 1.181 225 A CA 1.272 53.423 52.037 0.190 0.000 0.623 225 A CB -0.438 18.626 19.000 0.107 0.000 0.818 225 A HN 0.373 nan 8.150 nan 0.000 0.443 226 R N -0.711 119.747 120.500 -0.070 0.000 2.081 226 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 226 R C 2.594 178.849 176.300 -0.074 0.000 1.131 226 R CA 1.422 57.450 56.100 -0.119 0.000 0.960 226 R CB -0.471 29.761 30.300 -0.113 0.000 0.856 226 R HN 0.551 nan 8.270 nan 0.000 0.436 227 S N -0.118 115.567 115.700 -0.024 0.000 2.382 227 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 227 S C 2.004 176.544 174.600 -0.100 0.000 1.027 227 S CA 1.472 59.648 58.200 -0.040 0.000 0.991 227 S CB -0.270 62.928 63.200 -0.003 0.000 0.823 227 S HN 0.537 nan 8.310 nan 0.000 0.469 228 G N 1.111 109.845 108.800 -0.109 0.000 2.394 228 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.215 228 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.215 228 G C 1.382 176.094 174.900 -0.314 0.000 1.165 228 G CA 0.555 45.451 45.100 -0.341 0.000 0.784 228 G HN 0.513 nan 8.290 nan 0.000 0.535 229 L N 0.738 121.852 121.223 -0.181 0.000 2.291 229 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 229 L C 3.233 179.991 176.870 -0.186 0.000 1.120 229 L CA 0.600 55.306 54.840 -0.223 0.000 0.799 229 L CB -0.187 41.691 42.059 -0.303 0.000 0.925 229 L HN 0.301 nan 8.230 nan 0.000 0.446 230 A N -0.405 122.326 122.820 -0.148 0.000 2.067 230 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 230 A C 2.276 179.815 177.584 -0.075 0.000 1.158 230 A CA 1.140 53.124 52.037 -0.087 0.000 0.661 230 A CB -0.510 18.458 19.000 -0.053 0.000 0.801 230 A HN 0.208 nan 8.150 nan 0.000 0.452 231 V N -0.679 119.152 119.914 -0.138 0.000 2.427 231 V HA 0.133 4.253 4.120 -0.000 0.000 0.248 231 V C 1.453 177.489 176.094 -0.098 0.000 1.051 231 V CA 1.327 63.553 62.300 -0.122 0.000 1.048 231 V CB -1.419 30.279 31.823 -0.209 0.000 0.666 231 V HN 1.279 nan 8.190 nan 0.000 0.456 232 G N 1.060 109.779 108.800 -0.135 0.000 2.721 232 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.462 232 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.462 232 G C -0.689 174.152 174.900 -0.100 0.000 1.062 232 G CA -0.094 44.959 45.100 -0.079 0.000 1.233 232 G HN 0.745 nan 8.290 nan 0.000 0.545 233 I N -1.347 119.155 120.570 -0.112 0.000 3.239 233 I HA 0.918 5.088 4.170 -0.000 0.000 0.314 233 I C 1.029 177.170 176.117 0.041 0.000 1.126 233 I CA -1.124 60.122 61.300 -0.090 0.000 0.973 233 I CB 1.701 39.538 38.000 -0.272 0.000 1.252 233 I HN 0.498 nan 8.210 nan 0.000 0.463 234 A N 1.269 124.146 122.820 0.095 0.000 2.178 234 A HA 0.703 5.023 4.320 -0.000 0.000 0.211 234 A C 0.915 178.669 177.584 0.284 0.000 1.157 234 A CA 0.746 52.883 52.037 0.166 0.000 0.780 234 A CB -0.598 18.490 19.000 0.148 0.000 0.828 234 A HN 1.245 nan 8.150 nan 0.000 0.476 235 G N -1.873 107.124 108.800 0.328 0.000 2.451 235 G HA2 0.482 4.442 3.960 -0.000 0.000 0.292 235 G HA3 0.482 4.442 3.960 -0.000 0.000 0.292 235 G C -2.075 173.116 174.900 0.484 0.000 1.427 235 G CA -0.415 45.003 45.100 0.530 0.000 0.792 235 G HN 0.622 nan 8.290 nan 0.000 0.498 236 L N -0.168 121.427 121.223 0.620 0.000 2.408 236 L HA 0.898 5.238 4.340 -0.000 0.000 0.268 236 L C -1.714 175.456 176.870 0.498 0.000 0.986 236 L CA -1.028 54.089 54.840 0.461 0.000 0.820 236 L CB 1.903 44.195 42.059 0.389 0.000 1.303 236 L HN 0.569 nan 8.230 nan 0.000 0.411 237 F N 5.928 125.972 119.950 0.156 0.000 2.426 237 F HA 0.759 5.287 4.527 0.000 0.000 0.348 237 F C -1.493 174.309 175.800 0.004 0.000 1.124 237 F CA -0.632 57.422 58.000 0.091 0.000 1.008 237 F CB 1.512 40.501 39.000 -0.018 0.000 1.139 237 F HN 0.479 nan 8.300 nan 0.000 0.452 238 L N 5.405 126.561 121.223 -0.112 0.000 2.445 238 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 238 L C -1.532 175.233 176.870 -0.175 0.000 0.974 238 L CA -0.219 54.574 54.840 -0.079 0.000 0.822 238 L CB 2.361 44.431 42.059 0.017 0.000 1.339 238 L HN 0.651 nan 8.230 nan 0.000 0.409 239 E N 3.004 123.129 120.200 -0.125 0.000 2.195 239 E HA 0.838 5.188 4.350 -0.000 0.000 0.271 239 E C -1.190 175.398 176.600 -0.020 0.000 0.923 239 E CA -0.906 55.450 56.400 -0.074 0.000 0.790 239 E CB 2.111 31.775 29.700 -0.061 0.000 1.155 239 E HN 0.774 nan 8.360 nan 0.000 0.402 240 A N 2.408 125.270 122.820 0.070 0.000 2.532 240 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 240 A C -1.529 176.136 177.584 0.134 0.000 1.143 240 A CA -0.528 51.537 52.037 0.047 0.000 0.728 240 A CB 1.940 20.920 19.000 -0.032 0.000 1.317 240 A HN 0.660 nan 8.150 nan 0.000 0.414 241 H N 0.162 119.223 119.070 -0.015 0.000 3.085 241 H HA 0.323 4.879 4.556 -0.000 0.000 0.356 241 H C -2.497 172.824 175.328 -0.012 0.000 1.178 241 H CA -1.082 54.971 56.048 0.009 0.000 1.214 241 H CB 2.665 32.434 29.762 0.011 0.000 1.881 241 H HN 0.356 nan 8.280 nan 0.000 0.538 242 P HA -0.096 nan 4.420 nan 0.000 0.216 242 P C 0.051 177.453 177.300 0.170 0.000 1.150 242 P CA 1.028 64.162 63.100 0.057 0.000 0.837 242 P CB 0.835 32.517 31.700 -0.030 0.000 0.786 243 N N -1.193 117.749 118.700 0.404 0.000 2.725 243 N HA 0.158 4.898 4.740 -0.000 0.000 0.248 243 N C -2.225 173.287 175.510 0.003 0.000 1.402 243 N CA -1.337 51.824 53.050 0.185 0.000 0.766 243 N CB 1.656 40.222 38.487 0.131 0.000 1.223 243 N HN -0.124 nan 8.380 nan 0.000 0.515 244 P HA -0.148 nan 4.420 nan 0.000 0.216 244 P C 0.875 178.023 177.300 -0.254 0.000 1.157 244 P CA 1.399 64.350 63.100 -0.248 0.000 0.880 244 P CB 0.346 31.994 31.700 -0.086 0.000 0.791 245 N N -1.484 117.137 118.700 -0.132 0.000 2.573 245 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 245 N C 1.680 177.128 175.510 -0.103 0.000 1.107 245 N CA 1.150 54.142 53.050 -0.096 0.000 0.918 245 N CB -0.503 37.954 38.487 -0.049 0.000 0.966 245 N HN 0.347 nan 8.380 nan 0.000 0.448 246 Q N -0.315 119.400 119.800 -0.142 0.000 2.179 246 Q HA 0.581 4.921 4.340 -0.000 0.000 0.213 246 Q C 0.648 176.562 176.000 -0.143 0.000 0.833 246 Q CA 0.057 55.801 55.803 -0.099 0.000 0.990 246 Q CB -0.143 28.576 28.738 -0.030 0.000 1.132 246 Q HN 0.372 nan 8.270 nan 0.000 0.493 247 A N 0.914 123.534 122.820 -0.334 0.000 2.520 247 A HA 0.280 4.600 4.320 -0.000 0.000 0.235 247 A C 1.135 178.690 177.584 -0.050 0.000 1.065 247 A CA 0.360 52.235 52.037 -0.269 0.000 0.764 247 A CB 0.316 19.095 19.000 -0.369 0.000 1.002 247 A HN 0.500 nan 8.150 nan 0.000 0.502 248 K N 0.317 120.727 120.400 0.016 0.000 2.097 248 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 248 K C 0.111 176.743 176.600 0.053 0.000 1.049 248 K CA 1.071 57.322 56.287 -0.060 0.000 0.933 248 K CB -0.233 32.082 32.500 -0.308 0.000 0.717 248 K HN 0.730 nan 8.250 nan 0.000 0.442 249 C N 1.542 120.914 119.300 0.120 0.000 2.376 249 C HA 0.318 4.778 4.460 -0.000 0.000 0.335 249 C C 0.170 175.199 174.990 0.066 0.000 1.229 249 C CA -1.419 57.678 59.018 0.132 0.000 1.867 249 C CB 0.590 28.435 27.740 0.174 0.000 2.319 249 C HN 0.522 nan 8.230 nan 0.000 0.515 250 D N 0.998 121.431 120.400 0.055 0.000 2.493 250 D HA 0.423 5.063 4.640 -0.000 0.000 0.240 250 D C 0.613 176.936 176.300 0.039 0.000 1.142 250 D CA 0.498 54.516 54.000 0.030 0.000 0.872 250 D CB 0.359 41.181 40.800 0.036 0.000 1.173 250 D HN 1.120 nan 8.370 nan 0.000 0.467 251 G N 1.784 110.587 108.800 0.006 0.000 4.142 251 G HA2 0.500 4.460 3.960 -0.000 0.000 0.310 251 G HA3 0.500 4.460 3.960 -0.000 0.000 0.310 251 G C -1.214 173.679 174.900 -0.011 0.000 1.384 251 G CA -0.307 44.802 45.100 0.015 0.000 0.838 251 G HN 0.434 nan 8.290 nan 0.000 0.512 252 P HA -0.118 nan 4.420 nan 0.000 0.218 252 P C 1.563 178.860 177.300 -0.005 0.000 1.148 252 P CA 1.469 64.570 63.100 0.002 0.000 0.822 252 P CB 0.362 32.075 31.700 0.021 0.000 0.784 253 S N -2.022 113.673 115.700 -0.009 0.000 2.568 253 S HA 0.461 4.931 4.470 -0.000 0.000 0.232 253 S C 0.899 175.467 174.600 -0.052 0.000 0.975 253 S CA -0.446 57.738 58.200 -0.026 0.000 0.949 253 S CB -0.552 62.630 63.200 -0.029 0.000 0.829 253 S HN 0.190 nan 8.310 nan 0.000 0.479 254 A N 1.773 124.567 122.820 -0.044 0.000 2.477 254 A HA 0.541 4.861 4.320 -0.000 0.000 0.246 254 A C -0.013 177.538 177.584 -0.056 0.000 1.078 254 A CA -0.410 51.601 52.037 -0.043 0.000 0.770 254 A CB -0.052 18.952 19.000 0.007 0.000 1.011 254 A HN 0.632 nan 8.150 nan 0.000 0.494 255 L N 4.361 125.524 121.223 -0.099 0.000 2.349 255 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 255 L C -2.160 174.661 176.870 -0.082 0.000 1.115 255 L CA -1.549 53.212 54.840 -0.133 0.000 0.820 255 L CB 0.706 42.589 42.059 -0.295 0.000 1.135 255 L HN 0.393 nan 8.230 nan 0.000 0.445 256 P HA -0.002 nan 4.420 nan 0.000 0.267 256 P C 0.926 178.183 177.300 -0.071 0.000 1.205 256 P CA 0.062 63.143 63.100 -0.032 0.000 0.765 256 P CB 0.554 32.239 31.700 -0.024 0.000 0.828 257 L N 2.639 123.824 121.223 -0.064 0.000 2.081 257 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 257 L C 2.147 178.939 176.870 -0.130 0.000 1.080 257 L CA 2.459 57.223 54.840 -0.128 0.000 0.754 257 L CB -0.677 41.322 42.059 -0.100 0.000 0.893 257 L HN 0.467 nan 8.230 nan 0.000 0.433 258 S N -0.614 115.040 115.700 -0.077 0.000 2.442 258 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 258 S C 1.751 176.317 174.600 -0.057 0.000 1.007 258 S CA 0.838 59.001 58.200 -0.061 0.000 0.965 258 S CB -0.288 62.892 63.200 -0.034 0.000 0.773 258 S HN 0.408 nan 8.310 nan 0.000 0.504 259 A N 0.727 123.510 122.820 -0.062 0.000 2.275 259 A HA 0.485 4.805 4.320 -0.000 0.000 0.212 259 A C 1.911 179.480 177.584 -0.026 0.000 1.201 259 A CA -0.157 51.863 52.037 -0.028 0.000 0.843 259 A CB -0.522 18.471 19.000 -0.012 0.000 0.873 259 A HN 0.506 nan 8.150 nan 0.000 0.492 260 L N -0.591 120.566 121.223 -0.110 0.000 2.013 260 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 260 L C 2.619 179.483 176.870 -0.010 0.000 1.073 260 L CA 2.223 56.984 54.840 -0.131 0.000 0.753 260 L CB -0.283 41.579 42.059 -0.329 0.000 0.890 260 L HN 0.638 nan 8.230 nan 0.000 0.432 261 E N -0.439 119.741 120.200 -0.033 0.000 2.058 261 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 261 E C 2.047 178.672 176.600 0.042 0.000 0.997 261 E CA 1.268 57.666 56.400 -0.003 0.000 0.801 261 E CB -0.202 29.485 29.700 -0.023 0.000 0.746 261 E HN 0.514 nan 8.360 nan 0.000 0.450 262 G N 0.124 108.954 108.800 0.050 0.000 2.422 262 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 262 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 262 G C 1.364 176.319 174.900 0.093 0.000 1.146 262 G CA 0.610 45.743 45.100 0.055 0.000 0.769 262 G HN 0.372 nan 8.290 nan 0.000 0.547 263 F N 1.138 121.075 119.950 -0.021 0.000 2.113 263 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 263 F C 2.658 178.466 175.800 0.013 0.000 1.103 263 F CA 1.426 59.421 58.000 -0.008 0.000 1.248 263 F CB -0.056 38.936 39.000 -0.013 0.000 0.999 263 F HN -0.004 nan 8.300 nan 0.000 0.475 264 V N -0.663 119.424 119.914 0.288 0.000 2.515 264 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 264 V C 2.560 178.713 176.094 0.099 0.000 1.058 264 V CA 1.789 64.225 62.300 0.227 0.000 1.064 264 V CB -0.887 31.070 31.823 0.223 0.000 0.675 264 V HN 0.502 nan 8.190 nan 0.000 0.461 265 S N -1.191 114.540 115.700 0.052 0.000 2.368 265 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 265 S C 1.280 175.865 174.600 -0.025 0.000 1.030 265 S CA 1.061 59.272 58.200 0.019 0.000 0.999 265 S CB -0.127 63.078 63.200 0.009 0.000 0.844 265 S HN 0.708 nan 8.310 nan 0.000 0.459 269 A N 2.106 124.915 122.820 -0.018 0.000 1.858 269 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 269 A C 1.904 179.441 177.584 -0.078 0.000 1.190 269 A CA 1.479 53.489 52.037 -0.044 0.000 0.617 269 A CB -0.469 18.503 19.000 -0.047 0.000 0.827 269 A HN 0.293 nan 8.150 nan 0.000 0.443 270 I N 0.255 120.759 120.570 -0.110 0.000 2.179 270 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 270 I C 2.234 178.263 176.117 -0.146 0.000 1.088 270 I CA 2.290 63.511 61.300 -0.132 0.000 1.357 270 I CB -1.389 36.515 38.000 -0.159 0.000 1.051 270 I HN 0.439 nan 8.210 nan 0.000 0.409 271 D N 1.001 121.315 120.400 -0.143 0.000 2.117 271 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 271 D C 1.689 177.947 176.300 -0.070 0.000 0.987 271 D CA 1.376 55.321 54.000 -0.092 0.000 0.829 271 D CB 0.089 40.902 40.800 0.021 0.000 0.961 271 D HN 0.170 nan 8.370 nan 0.000 0.460 272 D N -0.036 120.335 120.400 -0.048 0.000 2.144 272 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 272 D C 2.123 178.319 176.300 -0.173 0.000 0.984 272 D CA 0.322 54.279 54.000 -0.070 0.000 0.834 272 D CB -0.324 40.452 40.800 -0.040 0.000 0.955 272 D HN 0.275 nan 8.370 nan 0.000 0.465 273 L N 0.428 121.514 121.223 -0.228 0.000 1.976 273 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 273 L C 2.298 178.679 176.870 -0.815 0.000 1.071 273 L CA 1.123 55.713 54.840 -0.416 0.000 0.746 273 L CB -0.300 41.579 42.059 -0.300 0.000 0.890 273 L HN -0.057 nan 8.230 nan 0.000 0.432 274 V N 0.173 119.737 119.914 -0.583 0.000 2.332 274 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 274 V C 2.482 178.365 176.094 -0.351 0.000 1.055 274 V CA 1.570 63.562 62.300 -0.513 0.000 1.038 274 V CB -0.590 31.140 31.823 -0.155 0.000 0.651 274 V HN 0.414 nan 8.190 nan 0.000 0.450 275 K N 0.649 120.912 120.400 -0.228 0.000 2.439 275 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 275 K C 2.196 178.724 176.600 -0.121 0.000 1.041 275 K CA 1.314 57.533 56.287 -0.114 0.000 0.970 275 K CB -0.325 32.142 32.500 -0.055 0.000 0.773 275 K HN 0.684 nan 8.250 nan 0.000 0.479 276 S N -0.197 115.364 115.700 -0.232 0.000 2.528 276 S HA 0.071 4.541 4.470 -0.000 0.000 0.219 276 S C 0.493 175.074 174.600 -0.032 0.000 0.985 276 S CA -0.377 57.733 58.200 -0.150 0.000 0.914 276 S CB -0.237 62.854 63.200 -0.182 0.000 0.776 276 S HN -0.047 nan 8.310 nan 0.000 0.526 277 F N 4.151 124.099 119.950 -0.003 0.000 2.410 277 F HA 0.531 5.058 4.527 -0.000 0.000 0.348 277 F C -1.818 173.979 175.800 -0.003 0.000 1.106 277 F CA -3.285 54.712 58.000 -0.005 0.000 1.163 277 F CB -0.130 38.864 39.000 -0.009 0.000 1.129 277 F HN 0.049 nan 8.300 nan 0.000 0.516 278 P HA 0.121 nan 4.420 nan 0.000 0.274 278 P C -0.907 176.444 177.300 0.084 0.000 1.231 278 P CA -0.448 62.712 63.100 0.100 0.000 0.790 278 P CB 0.698 32.437 31.700 0.066 0.000 0.951 279 E N 1.030 121.265 120.200 0.058 0.000 2.415 279 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 279 E C -0.201 176.408 176.600 0.015 0.000 0.995 279 E CA -0.100 56.323 56.400 0.039 0.000 0.915 279 E CB -0.198 29.520 29.700 0.030 0.000 0.951 279 E HN 0.288 nan 8.360 nan 0.000 0.449 280 L N 3.550 124.772 121.223 -0.002 0.000 2.290 280 L HA 0.118 4.458 4.340 -0.000 0.000 0.284 280 L C -0.191 176.671 176.870 -0.015 0.000 1.078 280 L CA 0.140 54.966 54.840 -0.023 0.000 0.815 280 L CB 0.787 42.815 42.059 -0.051 0.000 1.162 280 L HN 0.504 nan 8.230 nan 0.000 0.435 281 D N 4.018 124.410 120.400 -0.013 0.000 2.336 281 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 281 D C -0.499 175.793 176.300 -0.014 0.000 1.213 281 D CA 0.030 54.024 54.000 -0.010 0.000 0.870 281 D CB 0.732 41.528 40.800 -0.007 0.000 1.076 281 D HN 0.696 nan 8.370 nan 0.000 0.483 282 T N 0.000 114.547 114.554 -0.012 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 282 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658