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 1mxw_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.188 116.761 114.554 0.033 0.000 2.888 5 T HA 0.352 4.702 4.350 0.000 0.000 0.301 5 T C 0.478 175.201 174.700 0.040 0.000 1.001 5 T CA -0.218 61.917 62.100 0.060 0.000 1.147 5 T CB 0.649 69.545 68.868 0.047 0.000 0.931 5 T HN 0.543 nan 8.240 nan 0.000 0.541 6 V N 5.064 125.015 119.914 0.062 0.000 2.470 6 V HA 0.104 4.224 4.120 0.000 0.000 0.276 6 V C 0.461 176.584 176.094 0.048 0.000 1.040 6 V CA -0.506 61.774 62.300 -0.034 0.000 1.008 6 V CB 0.990 32.651 31.823 -0.269 0.000 0.990 6 V HN 0.664 nan 8.190 nan 0.000 0.477 7 V N 6.808 126.722 119.914 -0.001 0.000 2.389 7 V HA 0.176 4.296 4.120 0.000 0.000 0.264 7 V C 0.198 176.296 176.094 0.008 0.000 1.049 7 V CA -0.240 62.072 62.300 0.020 0.000 0.932 7 V CB 1.142 32.963 31.823 -0.002 0.000 1.011 7 V HN 0.609 nan 8.190 nan 0.000 0.475 8 V N 4.500 124.447 119.914 0.055 0.000 2.383 8 V HA 0.327 4.448 4.120 0.000 0.000 0.275 8 V C 0.530 176.618 176.094 -0.011 0.000 1.036 8 V CA -0.139 62.175 62.300 0.024 0.000 0.889 8 V CB 1.675 33.545 31.823 0.078 0.000 0.985 8 V HN 0.895 nan 8.190 nan 0.000 0.459 9 T N 3.889 118.415 114.554 -0.046 0.000 2.837 9 T HA 0.593 4.943 4.350 0.000 0.000 0.285 9 T C -0.227 174.416 174.700 -0.094 0.000 0.984 9 T CA 0.035 62.095 62.100 -0.067 0.000 1.049 9 T CB 1.282 70.109 68.868 -0.067 0.000 0.947 9 T HN 0.905 nan 8.240 nan 0.000 0.472 10 T N 3.564 118.040 114.554 -0.129 0.000 2.681 10 T HA 0.710 5.060 4.350 0.000 0.000 0.296 10 T C -1.658 172.919 174.700 -0.206 0.000 1.157 10 T CA -0.677 61.325 62.100 -0.163 0.000 1.025 10 T CB 1.206 69.970 68.868 -0.172 0.000 1.441 10 T HN 0.676 nan 8.240 nan 0.000 0.504 11 I N 1.503 121.935 120.570 -0.230 0.000 2.686 11 I HA 0.519 4.689 4.170 0.000 0.000 0.295 11 I C -1.138 174.867 176.117 -0.186 0.000 1.114 11 I CA -1.235 59.913 61.300 -0.253 0.000 1.038 11 I CB 1.674 39.412 38.000 -0.436 0.000 1.238 11 I HN 0.567 nan 8.210 nan 0.000 0.420 12 L N 6.310 127.445 121.223 -0.147 0.000 2.515 12 L HA 0.278 4.618 4.340 0.000 0.000 0.281 12 L C -0.601 176.246 176.870 -0.039 0.000 1.131 12 L CA 0.409 55.194 54.840 -0.092 0.000 0.905 12 L CB -0.098 41.923 42.059 -0.062 0.000 1.246 12 L HN 0.492 nan 8.230 nan 0.000 0.463 13 E N 2.222 122.417 120.200 -0.008 0.000 2.334 13 E HA 0.253 4.603 4.350 0.000 0.000 0.280 13 E C -1.116 175.496 176.600 0.020 0.000 0.899 13 E CA -0.347 56.096 56.400 0.072 0.000 0.813 13 E CB 1.388 31.192 29.700 0.172 0.000 1.318 13 E HN 0.378 nan 8.360 nan 0.000 0.399 14 S N 5.760 121.410 115.700 -0.083 0.000 2.564 14 S HA 0.257 4.728 4.470 0.000 0.000 0.278 14 S C -1.861 172.265 174.600 -0.790 0.000 1.333 14 S CA -0.801 57.190 58.200 -0.349 0.000 1.048 14 S CB 0.928 64.028 63.200 -0.167 0.000 0.900 14 S HN 0.512 nan 8.310 nan 0.000 0.505 15 P HA 0.188 nan 4.420 nan 0.000 0.254 15 P C -0.132 176.618 177.300 -0.917 0.000 1.620 15 P CA -0.057 62.341 63.100 -1.169 0.000 1.050 15 P CB -0.018 30.797 31.700 -1.475 0.000 1.539 16 Y N 0.248 120.299 120.300 -0.415 0.000 2.130 16 Y HA -0.001 4.549 4.550 0.000 0.000 0.287 16 Y C 1.477 177.210 175.900 -0.280 0.000 1.124 16 Y CA 1.117 59.074 58.100 -0.238 0.000 1.118 16 Y CB -0.352 38.039 38.460 -0.115 0.000 0.994 16 Y HN -0.242 nan 8.280 nan 0.000 0.497 17 V N 1.423 121.280 119.914 -0.094 0.000 2.569 17 V HA 0.390 4.510 4.120 0.000 0.000 0.301 17 V C -0.705 175.320 176.094 -0.116 0.000 1.044 17 V CA -0.842 61.375 62.300 -0.140 0.000 0.874 17 V CB 1.559 33.286 31.823 -0.160 0.000 1.002 17 V HN 0.095 nan 8.190 nan 0.000 0.424 18 M N 4.454 124.008 119.600 -0.077 0.000 2.484 18 M HA 0.617 5.097 4.480 0.000 0.000 0.289 18 M C -0.762 175.589 176.300 0.086 0.000 1.206 18 M CA -0.571 54.720 55.300 -0.016 0.000 0.892 18 M CB 2.681 35.250 32.600 -0.052 0.000 1.712 18 M HN 0.385 nan 8.290 nan 0.000 0.462 19 M N 1.923 121.549 119.600 0.043 0.000 2.238 19 M HA 0.270 4.751 4.480 0.000 0.000 0.347 19 M C -0.021 176.268 176.300 -0.019 0.000 1.173 19 M CA 0.090 55.358 55.300 -0.054 0.000 1.147 19 M CB 0.499 32.848 32.600 -0.418 0.000 1.547 19 M HN 0.530 nan 8.290 nan 0.000 0.455 20 K N 1.753 122.180 120.400 0.045 0.000 2.319 20 K HA 0.080 4.400 4.320 0.000 0.000 0.265 20 K C 1.344 178.074 176.600 0.217 0.000 1.000 20 K CA 0.087 56.446 56.287 0.121 0.000 0.943 20 K CB 0.436 32.997 32.500 0.103 0.000 0.950 20 K HN 0.712 nan 8.250 nan 0.000 0.485 21 K N 2.070 122.570 120.400 0.166 0.000 2.113 21 K HA -0.163 4.157 4.320 0.000 0.000 0.208 21 K C 1.079 177.768 176.600 0.148 0.000 1.047 21 K CA 2.178 58.564 56.287 0.166 0.000 0.928 21 K CB -0.892 nan 32.500 nan 0.000 0.716 21 K HN 0.853 nan 8.250 nan 0.000 0.446 22 N N 0.583 119.334 118.700 0.084 0.000 2.376 22 N HA -0.067 4.674 4.740 0.000 0.000 0.249 22 N C 0.964 176.426 175.510 -0.080 0.000 1.140 22 N CA 0.270 53.302 53.050 -0.029 0.000 0.870 22 N CB -0.456 38.022 38.487 -0.015 0.000 1.124 22 N HN 0.730 nan 8.380 nan 0.000 0.505 23 H N -0.862 118.185 119.070 -0.038 0.000 2.489 23 H HA -0.077 4.479 4.556 0.000 0.000 0.295 23 H C 1.507 176.792 175.328 -0.071 0.000 1.082 23 H CA 1.532 57.533 56.048 -0.077 0.000 1.295 23 H CB -0.618 29.083 29.762 -0.102 0.000 1.380 23 H HN 0.481 nan 8.280 nan 0.000 0.548 24 E N 1.585 121.457 120.200 -0.547 0.000 2.160 24 E HA -0.050 4.300 4.350 0.000 0.000 0.195 24 E C 2.389 178.901 176.600 -0.146 0.000 0.991 24 E CA 2.309 58.522 56.400 -0.311 0.000 0.810 24 E CB -0.951 nan 29.700 nan 0.000 0.742 24 E HN 0.761 nan 8.360 nan 0.000 0.466 25 M N -0.187 119.339 119.600 -0.123 0.000 2.431 25 M HA 0.626 5.106 4.480 0.000 0.000 0.237 25 M C 0.897 177.163 176.300 -0.056 0.000 1.130 25 M CA 0.231 55.487 55.300 -0.074 0.000 1.002 25 M CB -0.610 31.953 32.600 -0.062 0.000 1.524 25 M HN 0.273 nan 8.290 nan 0.000 0.482 26 L N -0.649 120.538 121.223 -0.060 0.000 2.313 26 L HA 0.800 5.140 4.340 0.000 0.000 0.268 26 L C -0.098 176.735 176.870 -0.062 0.000 1.010 26 L CA -1.004 53.804 54.840 -0.053 0.000 0.814 26 L CB 2.090 44.117 42.059 -0.052 0.000 1.304 26 L HN 0.277 nan 8.230 nan 0.000 0.441 27 E N -0.763 119.400 120.200 -0.061 0.000 2.416 27 E HA 0.675 5.025 4.350 0.000 0.000 0.273 27 E C 0.008 176.571 176.600 -0.062 0.000 0.935 27 E CA -0.141 56.224 56.400 -0.058 0.000 0.784 27 E CB 1.797 31.474 29.700 -0.037 0.000 1.301 27 E HN 1.078 nan 8.360 nan 0.000 0.454 28 G N 1.651 110.425 108.800 -0.044 0.000 2.582 28 G HA2 -0.365 3.595 3.960 0.000 0.000 0.288 28 G HA3 -0.365 3.595 3.960 0.000 0.000 0.288 28 G C 0.661 175.557 174.900 -0.005 0.000 1.247 28 G CA 0.592 45.680 45.100 -0.019 0.000 0.972 28 G HN 0.581 nan 8.290 nan 0.000 0.557 29 N N 1.358 120.069 118.700 0.018 0.000 2.381 29 N HA -0.033 4.707 4.740 0.000 0.000 0.182 29 N C 1.871 177.420 175.510 0.064 0.000 1.025 29 N CA 1.381 54.494 53.050 0.106 0.000 0.888 29 N CB -0.201 38.297 38.487 0.019 0.000 0.965 29 N HN 0.577 nan 8.380 nan 0.000 0.438 30 E N 0.835 121.023 120.200 -0.021 0.000 2.338 30 E HA -0.070 4.280 4.350 0.000 0.000 0.197 30 E C 1.571 178.116 176.600 -0.092 0.000 1.007 30 E CA 0.325 56.708 56.400 -0.028 0.000 0.849 30 E CB -0.081 29.602 29.700 -0.029 0.000 0.774 30 E HN 0.444 nan 8.360 nan 0.000 0.506 31 R N -0.365 119.975 120.500 -0.267 0.000 2.235 31 R HA -0.042 4.299 4.340 0.000 0.000 0.213 31 R C 0.223 176.221 176.300 -0.503 0.000 1.059 31 R CA 0.636 56.471 56.100 -0.442 0.000 0.997 31 R CB 0.045 29.900 30.300 -0.741 0.000 0.884 31 R HN 0.117 nan 8.270 nan 0.000 0.462 32 Y N 0.261 120.578 120.300 0.029 0.000 2.567 32 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 32 Y C 0.110 176.018 175.900 0.014 0.000 1.106 32 Y CA -1.574 56.528 58.100 0.003 0.000 1.157 32 Y CB 1.267 39.719 38.460 -0.014 0.000 1.277 32 Y HN -0.023 nan 8.280 nan 0.000 0.490 33 E N -0.077 120.211 120.200 0.147 0.000 2.412 33 E HA 0.782 5.132 4.350 0.000 0.000 0.279 33 E C -0.802 175.627 176.600 -0.286 0.000 0.984 33 E CA -1.119 55.314 56.400 0.055 0.000 0.788 33 E CB 2.499 32.319 29.700 0.201 0.000 1.277 33 E HN 0.958 nan 8.360 nan 0.000 0.455 34 G N 0.301 108.667 108.800 -0.724 0.000 2.359 34 G HA2 -0.109 3.851 3.960 0.000 0.000 0.314 34 G HA3 -0.109 3.851 3.960 0.000 0.000 0.314 34 G C -0.572 173.634 174.900 -1.157 0.000 1.364 34 G CA -0.314 43.863 45.100 -1.538 0.000 0.978 34 G HN 0.620 nan 8.290 nan 0.000 0.615 35 Y N -0.004 119.523 120.300 -1.287 0.000 2.081 35 Y HA -0.188 4.362 4.550 0.000 0.000 0.280 35 Y C 3.007 178.821 175.900 -0.142 0.000 1.163 35 Y CA 3.211 61.046 58.100 -0.441 0.000 1.135 35 Y CB -0.492 37.933 38.460 -0.059 0.000 0.970 35 Y HN 0.559 nan 8.280 nan 0.000 0.498 36 C N -1.028 118.373 119.300 0.167 0.000 2.448 36 C HA -0.063 4.398 4.460 0.000 0.000 0.280 36 C C 2.777 177.719 174.990 -0.080 0.000 1.398 36 C CA 0.776 59.826 59.018 0.054 0.000 1.774 36 C CB -1.168 26.630 27.740 0.096 0.000 1.888 36 C HN 0.510 nan 8.230 nan 0.000 0.519 37 V N 1.104 120.964 119.914 -0.090 0.000 2.379 37 V HA -0.160 3.960 4.120 0.000 0.000 0.245 37 V C 2.087 178.175 176.094 -0.009 0.000 1.044 37 V CA 2.081 64.367 62.300 -0.023 0.000 1.036 37 V CB -0.572 31.256 31.823 0.009 0.000 0.664 37 V HN 0.448 nan 8.190 nan 0.000 0.453 38 D N -0.094 120.285 120.400 -0.036 0.000 2.117 38 D HA -0.119 4.521 4.640 0.000 0.000 0.198 38 D C 1.942 178.181 176.300 -0.102 0.000 0.982 38 D CA 0.970 54.968 54.000 -0.005 0.000 0.828 38 D CB -0.268 40.578 40.800 0.077 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 1.063 122.155 121.223 -0.218 0.000 2.046 39 L HA -0.075 4.265 4.340 0.000 0.000 0.208 39 L C 2.102 178.847 176.870 -0.208 0.000 1.077 39 L CA 1.781 56.464 54.840 -0.262 0.000 0.747 39 L CB -0.870 40.951 42.059 -0.395 0.000 0.896 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.452 122.244 122.820 -0.207 0.000 1.908 40 A HA -0.147 4.173 4.320 0.000 0.000 0.218 40 A C 2.463 179.806 177.584 -0.401 0.000 1.181 40 A CA 1.998 53.853 52.037 -0.304 0.000 0.627 40 A CB -1.215 17.613 19.000 -0.287 0.000 0.818 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 A N -0.611 122.102 122.820 -0.179 0.000 1.902 41 A HA -0.153 4.168 4.320 0.000 0.000 0.217 41 A C 1.988 179.507 177.584 -0.109 0.000 1.181 41 A CA 1.709 53.715 52.037 -0.053 0.000 0.623 41 A CB -0.426 18.616 19.000 0.069 0.000 0.818 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 E N -0.015 120.133 120.200 -0.088 0.000 2.051 42 E HA -0.156 4.194 4.350 0.000 0.000 0.192 42 E C 2.013 178.613 176.600 -0.000 0.000 0.991 42 E CA 1.251 57.639 56.400 -0.018 0.000 0.799 42 E CB -0.416 29.280 29.700 -0.007 0.000 0.748 42 E HN 0.732 nan 8.360 nan 0.000 0.449 43 I N 1.131 121.638 120.570 -0.105 0.000 2.179 43 I HA -0.251 3.919 4.170 0.000 0.000 0.242 43 I C 2.510 178.438 176.117 -0.315 0.000 1.088 43 I CA 1.170 62.408 61.300 -0.104 0.000 1.357 43 I CB -0.391 37.564 38.000 -0.075 0.000 1.051 43 I HN -0.013 nan 8.210 nan 0.000 0.409 44 A N 0.434 122.871 122.820 -0.638 0.000 1.978 44 A HA -0.264 4.056 4.320 0.000 0.000 0.220 44 A C 2.379 179.543 177.584 -0.700 0.000 1.170 44 A CA 1.885 53.156 52.037 -1.277 0.000 0.636 44 A CB -0.518 17.934 19.000 -0.913 0.000 0.810 44 A HN 0.384 nan 8.150 nan 0.000 0.448 45 K N -1.433 118.753 120.400 -0.357 0.000 2.062 45 K HA -0.124 4.196 4.320 0.000 0.000 0.205 45 K C 1.918 178.351 176.600 -0.278 0.000 1.051 45 K CA 1.141 57.264 56.287 -0.273 0.000 0.941 45 K CB -0.242 32.108 32.500 -0.250 0.000 0.719 45 K HN 0.640 nan 8.250 nan 0.000 0.440 46 H N -0.811 118.170 119.070 -0.148 0.000 2.428 46 H HA -0.038 4.518 4.556 0.000 0.000 0.296 46 H C 1.941 177.237 175.328 -0.053 0.000 1.062 46 H CA 1.254 57.254 56.048 -0.079 0.000 1.350 46 H CB 0.156 29.884 29.762 -0.056 0.000 1.403 46 H HN 0.310 nan 8.280 nan 0.000 0.533 47 C N -0.101 119.216 119.300 0.028 0.000 2.673 47 C HA 0.256 4.716 4.460 0.000 0.000 0.264 47 C C 1.472 176.523 174.990 0.103 0.000 1.304 47 C CA 0.492 59.584 59.018 0.122 0.000 1.727 47 C CB -0.585 27.354 27.740 0.333 0.000 1.932 47 C HN 0.765 nan 8.230 nan 0.000 0.563 48 G N 2.016 110.776 108.800 -0.066 0.000 2.351 48 G HA2 -0.208 3.752 3.960 0.000 0.000 0.297 48 G HA3 -0.208 3.752 3.960 0.000 0.000 0.297 48 G C -0.449 174.504 174.900 0.088 0.000 1.054 48 G CA 0.509 45.590 45.100 -0.031 0.000 1.123 48 G HN 0.813 nan 8.290 nan 0.000 0.512 49 F N -1.922 118.060 119.950 0.054 0.000 2.613 49 F HA 0.853 5.380 4.527 0.000 0.000 0.310 49 F C -0.273 175.613 175.800 0.143 0.000 1.085 49 F CA -2.410 55.634 58.000 0.074 0.000 0.945 49 F CB 1.246 40.281 39.000 0.058 0.000 1.298 49 F HN 0.058 nan 8.300 nan 0.000 0.455 50 K N 1.666 122.318 120.400 0.420 0.000 2.118 50 K HA 0.511 4.831 4.320 0.000 0.000 0.267 50 K C -1.526 175.360 176.600 0.476 0.000 0.991 50 K CA -0.680 55.792 56.287 0.308 0.000 0.916 50 K CB 1.480 34.058 32.500 0.129 0.000 1.041 50 K HN 0.803 nan 8.250 nan 0.000 0.455 51 Y N -1.256 119.166 120.300 0.203 0.000 2.655 51 Y HA 0.520 5.070 4.550 0.000 0.000 0.336 51 Y C -1.350 174.613 175.900 0.106 0.000 1.154 51 Y CA -1.437 56.776 58.100 0.187 0.000 1.055 51 Y CB 1.305 39.946 38.460 0.302 0.000 1.295 51 Y HN 0.350 nan 8.280 nan 0.000 0.465 52 K N 2.798 123.294 120.400 0.160 0.000 2.545 52 K HA 0.525 4.846 4.320 0.000 0.000 0.252 52 K C -1.883 174.815 176.600 0.163 0.000 0.948 52 K CA -0.561 55.768 56.287 0.070 0.000 0.827 52 K CB 1.189 33.716 32.500 0.044 0.000 1.128 52 K HN 0.906 nan 8.250 nan 0.000 0.429 53 L N 3.855 125.184 121.223 0.176 0.000 2.367 53 L HA 0.287 4.627 4.340 0.000 0.000 0.275 53 L C 0.286 177.189 176.870 0.055 0.000 1.129 53 L CA -0.176 54.741 54.840 0.128 0.000 0.839 53 L CB 1.125 43.257 42.059 0.121 0.000 1.133 53 L HN 0.756 nan 8.230 nan 0.000 0.453 54 T N 0.750 115.294 114.554 -0.016 0.000 2.886 54 T HA 0.573 4.923 4.350 0.000 0.000 0.292 54 T C -0.406 174.234 174.700 -0.101 0.000 1.012 54 T CA -0.868 61.216 62.100 -0.026 0.000 0.982 54 T CB 1.762 70.630 68.868 -0.000 0.000 1.018 54 T HN 0.159 nan 8.240 nan 0.000 0.451 55 I N 3.209 123.716 120.570 -0.104 0.000 2.371 55 I HA 0.217 4.388 4.170 0.000 0.000 0.290 55 I C 1.096 177.164 176.117 -0.082 0.000 1.028 55 I CA -1.049 60.171 61.300 -0.134 0.000 1.345 55 I CB 1.104 39.032 38.000 -0.120 0.000 1.407 55 I HN 0.666 nan 8.210 nan 0.000 0.501 56 V N 7.776 127.630 119.914 -0.100 0.000 2.625 56 V HA -0.003 4.117 4.120 0.000 0.000 0.305 56 V C 1.660 177.725 176.094 -0.047 0.000 1.055 56 V CA 1.000 63.256 62.300 -0.073 0.000 1.209 56 V CB 0.857 32.620 31.823 -0.100 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.232 114.019 108.800 -0.021 0.000 2.513 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 57 G C 0.872 175.769 174.900 -0.006 0.000 1.160 57 G CA 1.025 46.121 45.100 -0.008 0.000 0.767 57 G HN 1.037 nan 8.290 nan 0.000 0.571 58 D N -0.552 119.847 120.400 -0.002 0.000 2.340 58 D HA 0.237 4.877 4.640 0.000 0.000 0.220 58 D C 1.683 177.981 176.300 -0.004 0.000 1.039 58 D CA 0.507 54.510 54.000 0.005 0.000 0.866 58 D CB -0.700 40.114 40.800 0.022 0.000 0.913 58 D HN 0.559 nan 8.370 nan 0.000 0.523 59 G N 0.298 109.078 108.800 -0.033 0.000 2.203 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 59 G C 0.052 174.910 174.900 -0.070 0.000 1.012 59 G CA 0.534 45.598 45.100 -0.060 0.000 0.749 59 G HN 0.490 nan 8.290 nan 0.000 0.512 60 K N -1.648 118.720 120.400 -0.054 0.000 2.221 60 K HA 0.588 4.908 4.320 0.000 0.000 0.243 60 K C 0.652 177.214 176.600 -0.063 0.000 0.968 60 K CA -1.055 55.234 56.287 0.003 0.000 0.846 60 K CB 1.145 33.693 32.500 0.080 0.000 1.141 60 K HN 0.011 nan 8.250 nan 0.000 0.434 61 Y N 0.462 120.793 120.300 0.052 0.000 2.176 61 Y HA 0.068 4.618 4.550 0.000 0.000 0.291 61 Y C 1.174 177.128 175.900 0.091 0.000 1.122 61 Y CA 1.076 59.206 58.100 0.051 0.000 1.128 61 Y CB 0.457 38.946 38.460 0.048 0.000 1.005 61 Y HN 0.778 nan 8.280 nan 0.000 0.509 62 G N -0.831 108.149 108.800 0.300 0.000 2.026 62 G HA2 0.502 4.462 3.960 0.000 0.000 0.208 62 G HA3 0.502 4.462 3.960 0.000 0.000 0.208 62 G C -1.801 173.329 174.900 0.384 0.000 1.640 62 G CA -0.390 44.904 45.100 0.323 0.000 0.946 62 G HN 0.418 nan 8.290 nan 0.000 0.709 63 A N 2.370 125.380 122.820 0.317 0.000 2.572 63 A HA 0.929 5.249 4.320 0.000 0.000 0.295 63 A C -0.336 177.091 177.584 -0.262 0.000 1.072 63 A CA -0.804 51.279 52.037 0.076 0.000 0.691 63 A CB 1.845 20.860 19.000 0.025 0.000 1.291 63 A HN 1.071 nan 8.150 nan 0.000 0.404 64 R N 1.527 121.552 120.500 -0.793 0.000 2.265 64 R HA 0.239 4.579 4.340 0.000 0.000 0.319 64 R C -0.969 175.055 176.300 -0.461 0.000 1.006 64 R CA -0.482 55.006 56.100 -1.019 0.000 0.880 64 R CB 0.781 30.108 30.300 -1.622 0.000 1.077 64 R HN 0.834 nan 8.270 nan 0.000 0.454 65 D N 3.730 123.949 120.400 -0.301 0.000 2.382 65 D HA -0.012 4.629 4.640 0.000 0.000 0.259 65 D C 0.833 177.038 176.300 -0.158 0.000 1.224 65 D CA 0.249 54.149 54.000 -0.166 0.000 0.894 65 D CB 1.355 42.096 40.800 -0.099 0.000 1.127 65 D HN 0.712 nan 8.370 nan 0.000 0.487 66 A N 4.697 127.442 122.820 -0.125 0.000 1.986 66 A HA -0.217 4.103 4.320 0.000 0.000 0.220 66 A C 1.649 179.192 177.584 -0.069 0.000 1.171 66 A CA 1.446 53.425 52.037 -0.097 0.000 0.640 66 A CB 0.031 18.990 19.000 -0.068 0.000 0.811 66 A HN 0.653 nan 8.150 nan 0.000 0.451 67 D N -1.376 118.990 120.400 -0.057 0.000 2.269 67 D HA -0.058 4.582 4.640 0.000 0.000 0.220 67 D C 2.183 178.461 176.300 -0.036 0.000 0.962 67 D CA 1.921 55.898 54.000 -0.039 0.000 0.884 67 D CB -0.494 40.289 40.800 -0.029 0.000 1.023 67 D HN 0.614 nan 8.370 nan 0.000 0.484 68 T N -1.421 113.107 114.554 -0.043 0.000 3.067 68 T HA 0.019 4.369 4.350 0.000 0.000 0.257 68 T C 0.929 175.610 174.700 -0.031 0.000 1.105 68 T CA 0.138 62.218 62.100 -0.032 0.000 1.104 68 T CB 0.282 69.132 68.868 -0.031 0.000 0.925 68 T HN -0.155 nan 8.240 nan 0.000 0.498 69 K N 0.420 120.780 120.400 -0.068 0.000 3.341 69 K HA -0.120 4.201 4.320 0.000 0.000 0.305 69 K C -0.156 176.403 176.600 -0.068 0.000 1.270 69 K CA 0.428 56.660 56.287 -0.091 0.000 0.897 69 K CB -2.646 29.842 32.500 -0.021 0.000 1.264 69 K HN 0.585 nan 8.250 nan 0.000 0.468 70 I N 0.631 121.176 120.570 -0.043 0.000 2.365 70 I HA 0.143 4.313 4.170 0.000 0.000 0.291 70 I C 0.657 176.813 176.117 0.065 0.000 1.004 70 I CA -0.613 60.744 61.300 0.095 0.000 1.311 70 I CB 0.422 38.446 38.000 0.040 0.000 1.401 70 I HN -0.033 nan 8.210 nan 0.000 0.491 71 W N 6.493 127.965 121.300 0.288 0.000 2.272 71 W HA 0.180 4.841 4.660 0.000 0.000 0.318 71 W C 0.496 177.147 176.519 0.220 0.000 1.255 71 W CA -0.097 57.359 57.345 0.185 0.000 1.200 71 W CB 0.584 30.073 29.460 0.049 0.000 1.170 71 W HN 0.530 nan 8.180 nan 0.000 0.549 72 N N 1.580 120.492 118.700 0.353 0.000 2.813 72 N HA 0.786 5.526 4.740 0.000 0.000 0.320 72 N C 0.563 176.208 175.510 0.225 0.000 1.315 72 N CA 0.025 53.219 53.050 0.240 0.000 0.871 72 N CB -0.009 38.558 38.487 0.134 0.000 1.241 72 N HN 0.686 nan 8.380 nan 0.000 0.602 73 G N -0.705 108.177 108.800 0.138 0.000 2.601 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 73 G C 0.674 175.606 174.900 0.055 0.000 1.289 73 G CA 0.545 45.697 45.100 0.087 0.000 0.920 73 G HN 0.668 nan 8.290 nan 0.000 0.571 74 M N -0.628 118.974 119.600 0.005 0.000 2.159 74 M HA -0.105 4.375 4.480 0.000 0.000 0.263 74 M C 2.812 179.086 176.300 -0.043 0.000 1.063 74 M CA 2.069 57.348 55.300 -0.035 0.000 1.110 74 M CB -0.578 31.981 32.600 -0.068 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.337 120.241 119.914 -0.017 0.000 2.332 75 V HA -0.216 3.904 4.120 0.000 0.000 0.248 75 V C 2.594 178.598 176.094 -0.150 0.000 1.055 75 V CA 2.218 64.436 62.300 -0.137 0.000 1.038 75 V CB -1.711 30.039 31.823 -0.123 0.000 0.651 75 V HN 0.636 nan 8.190 nan 0.000 0.450 76 G N -0.471 108.363 108.800 0.056 0.000 2.440 76 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 76 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 76 G C 1.439 176.391 174.900 0.087 0.000 1.154 76 G CA 0.856 46.045 45.100 0.148 0.000 0.767 76 G HN 0.586 nan 8.290 nan 0.000 0.552 77 E N 0.043 120.275 120.200 0.054 0.000 2.153 77 E HA -0.056 4.294 4.350 0.000 0.000 0.194 77 E C 2.537 179.110 176.600 -0.044 0.000 0.988 77 E CA 0.514 56.934 56.400 0.032 0.000 0.811 77 E CB -0.142 29.560 29.700 0.002 0.000 0.746 77 E HN 0.430 nan 8.360 nan 0.000 0.466 78 L N 0.267 121.412 121.223 -0.130 0.000 2.049 78 L HA -0.120 4.220 4.340 0.000 0.000 0.203 78 L C 2.522 179.244 176.870 -0.247 0.000 1.074 78 L CA 0.524 55.252 54.840 -0.186 0.000 0.749 78 L CB -0.455 41.457 42.059 -0.245 0.000 0.907 78 L HN 0.001 nan 8.230 nan 0.000 0.439 79 V N -0.697 118.983 119.914 -0.390 0.000 2.324 79 V HA -0.316 3.804 4.120 0.000 0.000 0.250 79 V C 1.951 177.730 176.094 -0.526 0.000 1.060 79 V CA 1.911 63.871 62.300 -0.567 0.000 1.042 79 V CB -0.688 30.602 31.823 -0.888 0.000 0.650 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.165 120.443 120.300 -0.036 0.000 2.466 80 Y HA 0.448 4.998 4.550 0.000 0.000 0.272 80 Y C 1.836 177.721 175.900 -0.025 0.000 1.169 80 Y CA 0.050 58.141 58.100 -0.014 0.000 1.285 80 Y CB -0.361 38.106 38.460 0.012 0.000 1.078 80 Y HN 0.322 nan 8.280 nan 0.000 0.523 81 G N 0.357 109.170 108.800 0.021 0.000 2.160 81 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 81 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 81 G C 1.191 176.099 174.900 0.014 0.000 1.022 81 G CA 0.476 45.577 45.100 0.001 0.000 0.741 81 G HN 0.355 nan 8.290 nan 0.000 0.508 82 K N -0.496 119.922 120.400 0.029 0.000 2.305 82 K HA 0.477 4.797 4.320 0.000 0.000 0.199 82 K C 1.141 177.738 176.600 -0.005 0.000 1.047 82 K CA 1.171 57.472 56.287 0.023 0.000 0.976 82 K CB 0.470 32.996 32.500 0.044 0.000 0.765 82 K HN 1.071 nan 8.250 nan 0.000 0.474 83 A N 1.065 123.869 122.820 -0.027 0.000 2.515 83 A HA 0.407 4.727 4.320 0.000 0.000 0.296 83 A C -0.510 177.030 177.584 -0.073 0.000 1.094 83 A CA -0.701 51.308 52.037 -0.046 0.000 0.718 83 A CB 1.360 20.329 19.000 -0.051 0.000 1.307 83 A HN -0.074 nan 8.150 nan 0.000 0.408 84 D N -0.101 120.249 120.400 -0.084 0.000 2.355 84 D HA 0.206 4.847 4.640 0.000 0.000 0.206 84 D C 0.069 176.284 176.300 -0.141 0.000 1.010 84 D CA 1.106 55.035 54.000 -0.118 0.000 0.875 84 D CB 0.808 41.525 40.800 -0.138 0.000 0.966 84 D HN 0.474 nan 8.370 nan 0.000 0.512 85 I N -0.261 120.235 120.570 -0.123 0.000 2.842 85 I HA 0.440 4.610 4.170 0.000 0.000 0.297 85 I C -2.058 174.002 176.117 -0.095 0.000 1.380 85 I CA -0.831 60.396 61.300 -0.122 0.000 1.018 85 I CB 2.172 40.095 38.000 -0.128 0.000 1.311 85 I HN -0.203 nan 8.210 nan 0.000 0.439 86 A N 7.858 130.621 122.820 -0.095 0.000 2.304 86 A HA 0.783 5.103 4.320 0.000 0.000 0.314 86 A C -1.071 176.494 177.584 -0.031 0.000 1.187 86 A CA -0.425 51.569 52.037 -0.073 0.000 0.810 86 A CB 0.702 19.648 19.000 -0.090 0.000 1.183 86 A HN 0.568 nan 8.150 nan 0.000 0.487 87 I N 2.638 123.185 120.570 -0.039 0.000 2.464 87 I HA 0.599 4.769 4.170 0.000 0.000 0.277 87 I C 0.242 176.336 176.117 -0.038 0.000 1.040 87 I CA 0.098 61.377 61.300 -0.036 0.000 1.153 87 I CB 1.158 39.105 38.000 -0.088 0.000 1.274 87 I HN 0.813 nan 8.210 nan 0.000 0.469 88 A N 7.668 130.501 122.820 0.022 0.000 2.511 88 A HA 0.692 5.013 4.320 0.000 0.000 0.293 88 A C -2.792 174.737 177.584 -0.091 0.000 1.098 88 A CA -0.868 51.136 52.037 -0.057 0.000 0.643 88 A CB 1.232 20.166 19.000 -0.110 0.000 1.302 88 A HN 0.336 nan 8.150 nan 0.000 0.446 89 P HA 0.280 nan 4.420 nan 0.000 0.226 89 P C -0.851 175.972 177.300 -0.796 0.000 1.783 89 P CA 0.191 62.515 63.100 -1.293 0.000 0.980 89 P CB -0.397 30.254 31.700 -1.748 0.000 1.967 90 L N 2.169 123.244 121.223 -0.246 0.000 2.257 90 L HA 0.314 4.654 4.340 0.000 0.000 0.290 90 L C 0.124 177.082 176.870 0.147 0.000 1.044 90 L CA 0.089 54.991 54.840 0.103 0.000 0.810 90 L CB 0.799 43.017 42.059 0.265 0.000 1.193 90 L HN -0.038 nan 8.230 nan 0.000 0.425 91 T N 6.401 121.023 114.554 0.113 0.000 2.853 91 T HA 0.289 4.639 4.350 0.000 0.000 0.298 91 T C 0.571 175.105 174.700 -0.277 0.000 0.978 91 T CA 0.065 62.169 62.100 0.006 0.000 1.152 91 T CB -0.073 68.778 68.868 -0.028 0.000 0.914 91 T HN 0.398 nan 8.240 nan 0.000 0.539 92 I N 4.619 124.845 120.570 -0.573 0.000 2.505 92 I HA 0.187 4.357 4.170 0.000 0.000 0.287 92 I C 1.151 176.977 176.117 -0.485 0.000 1.104 92 I CA -0.043 60.633 61.300 -1.040 0.000 1.387 92 I CB 0.015 37.504 38.000 -0.851 0.000 1.404 92 I HN 0.709 nan 8.210 nan 0.000 0.528 93 T N 2.775 117.135 114.554 -0.323 0.000 2.906 93 T HA 0.333 4.683 4.350 0.000 0.000 0.295 93 T C 0.511 175.200 174.700 -0.019 0.000 1.075 93 T CA -0.900 61.138 62.100 -0.104 0.000 1.005 93 T CB 1.915 70.778 68.868 -0.008 0.000 1.136 93 T HN 0.363 nan 8.240 nan 0.000 0.498 94 L N 2.631 123.854 121.223 -0.000 0.000 1.989 94 L HA -0.042 4.298 4.340 0.000 0.000 0.211 94 L C 2.709 179.626 176.870 0.078 0.000 1.071 94 L CA 2.658 57.514 54.840 0.028 0.000 0.749 94 L CB -1.000 41.069 42.059 0.016 0.000 0.890 94 L HN 0.791 nan 8.230 nan 0.000 0.431 95 V N -2.322 117.660 119.914 0.114 0.000 2.392 95 V HA -0.250 3.870 4.120 0.000 0.000 0.249 95 V C 2.566 178.802 176.094 0.237 0.000 1.059 95 V CA 2.023 64.444 62.300 0.203 0.000 1.051 95 V CB -1.115 30.861 31.823 0.254 0.000 0.658 95 V HN 0.481 nan 8.190 nan 0.000 0.455 96 R N 0.242 120.856 120.500 0.190 0.000 2.093 96 R HA -0.045 4.295 4.340 0.000 0.000 0.224 96 R C 2.393 178.733 176.300 0.067 0.000 1.101 96 R CA 1.302 57.441 56.100 0.064 0.000 0.979 96 R CB -0.353 30.106 30.300 0.265 0.000 0.877 96 R HN 0.570 nan 8.270 nan 0.000 0.441 97 E N 1.430 121.740 120.200 0.183 0.000 2.267 97 E HA -0.186 4.164 4.350 0.000 0.000 0.197 97 E C 1.147 177.772 176.600 0.041 0.000 0.998 97 E CA 1.337 57.834 56.400 0.162 0.000 0.830 97 E CB 0.095 29.871 29.700 0.127 0.000 0.751 97 E HN 0.347 nan 8.360 nan 0.000 0.491 98 E N -0.842 119.374 120.200 0.027 0.000 2.285 98 E HA -0.073 4.277 4.350 0.000 0.000 0.194 98 E C 1.669 178.239 176.600 -0.050 0.000 0.997 98 E CA 1.138 57.544 56.400 0.010 0.000 0.845 98 E CB 0.382 30.117 29.700 0.058 0.000 0.782 98 E HN 0.370 nan 8.360 nan 0.000 0.491 99 V N -1.570 118.253 119.914 -0.152 0.000 3.612 99 V HA 0.285 4.405 4.120 0.000 0.000 0.268 99 V C 0.746 176.636 176.094 -0.341 0.000 1.365 99 V CA -0.333 61.799 62.300 -0.280 0.000 1.044 99 V CB -0.308 31.203 31.823 -0.520 0.000 0.820 99 V HN 0.131 nan 8.190 nan 0.000 0.444 100 I N -3.085 117.290 120.570 -0.324 0.000 3.279 100 I HA 0.758 4.928 4.170 0.000 0.000 0.315 100 I C -1.661 174.284 176.117 -0.287 0.000 1.187 100 I CA -0.803 60.282 61.300 -0.358 0.000 0.953 100 I CB 2.244 39.934 38.000 -0.517 0.000 1.279 100 I HN -0.210 nan 8.210 nan 0.000 0.465 101 D N 1.660 121.881 120.400 -0.299 0.000 2.163 101 D HA 0.585 5.225 4.640 0.000 0.000 0.248 101 D C -1.398 174.740 176.300 -0.270 0.000 1.035 101 D CA 0.240 54.132 54.000 -0.180 0.000 0.872 101 D CB 1.964 42.697 40.800 -0.112 0.000 1.183 101 D HN 0.305 nan 8.370 nan 0.000 0.445 102 F N 0.450 120.377 119.950 -0.038 0.000 2.532 102 F HA 0.265 4.792 4.527 0.000 0.000 0.321 102 F C 1.021 176.823 175.800 0.003 0.000 1.089 102 F CA -0.771 57.221 58.000 -0.014 0.000 0.926 102 F CB 1.584 40.573 39.000 -0.019 0.000 1.168 102 F HN 0.144 nan 8.300 nan 0.000 0.459 103 S N 2.198 118.048 115.700 0.251 0.000 2.634 103 S HA 0.429 4.899 4.470 0.000 0.000 0.261 103 S C -0.058 174.634 174.600 0.153 0.000 1.271 103 S CA -1.032 57.267 58.200 0.166 0.000 0.985 103 S CB 0.665 63.967 63.200 0.169 0.000 0.968 103 S HN 0.382 nan 8.310 nan 0.000 0.568 104 K N 1.806 122.265 120.400 0.099 0.000 2.336 104 K HA 0.256 4.576 4.320 0.000 0.000 0.262 104 K C -2.280 174.359 176.600 0.066 0.000 0.992 104 K CA -1.738 54.583 56.287 0.056 0.000 0.927 104 K CB -0.495 32.029 32.500 0.040 0.000 0.956 104 K HN 0.549 nan 8.250 nan 0.000 0.495 105 P HA -0.027 nan 4.420 nan 0.000 0.268 105 P C 0.114 177.431 177.300 0.028 0.000 1.205 105 P CA 0.152 63.204 63.100 -0.079 0.000 0.771 105 P CB 0.152 31.750 31.700 -0.171 0.000 0.858 106 F N 0.758 120.761 119.950 0.089 0.000 2.721 106 F HA 0.518 5.045 4.527 0.000 0.000 0.301 106 F C 0.537 176.413 175.800 0.127 0.000 1.096 106 F CA -0.490 57.585 58.000 0.124 0.000 1.308 106 F CB 0.182 39.293 39.000 0.185 0.000 1.086 106 F HN 0.118 nan 8.300 nan 0.000 0.587 107 M N 0.795 120.282 119.600 -0.188 0.000 2.325 107 M HA 0.464 4.944 4.480 0.000 0.000 0.285 107 M C -1.630 174.463 176.300 -0.346 0.000 1.119 107 M CA -0.285 54.918 55.300 -0.162 0.000 0.959 107 M CB 2.016 34.573 32.600 -0.072 0.000 1.737 107 M HN -0.098 nan 8.290 nan 0.000 0.486 108 S N 5.542 121.083 115.700 -0.264 0.000 2.489 108 S HA 0.863 5.334 4.470 0.000 0.000 0.291 108 S C -0.825 173.577 174.600 -0.330 0.000 1.151 108 S CA -0.807 57.218 58.200 -0.292 0.000 1.082 108 S CB 1.337 64.426 63.200 -0.186 0.000 1.019 108 S HN 0.587 nan 8.310 nan 0.000 0.492 109 L N -0.217 120.774 121.223 -0.386 0.000 2.816 109 L HA 1.057 5.398 4.340 0.000 0.000 0.262 109 L C -0.335 176.353 176.870 -0.302 0.000 1.106 109 L CA -0.791 53.841 54.840 -0.345 0.000 0.973 109 L CB 0.853 42.637 42.059 -0.459 0.000 1.570 109 L HN 0.774 nan 8.230 nan 0.000 0.379 110 G N -0.372 108.274 108.800 -0.257 0.000 2.677 110 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 110 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 110 G C -1.428 173.321 174.900 -0.251 0.000 1.435 110 G CA -0.810 44.130 45.100 -0.266 0.000 0.826 110 G HN 0.633 nan 8.290 nan 0.000 0.491 111 I N 1.534 121.897 120.570 -0.345 0.000 2.588 111 I HA 0.355 4.526 4.170 0.000 0.000 0.283 111 I C 0.836 176.839 176.117 -0.190 0.000 1.119 111 I CA 0.212 61.330 61.300 -0.303 0.000 1.419 111 I CB 1.259 38.955 38.000 -0.507 0.000 1.394 111 I HN 0.605 nan 8.210 nan 0.000 0.562 112 S N 6.190 121.826 115.700 -0.106 0.000 2.661 112 S HA 0.693 5.163 4.470 0.000 0.000 0.285 112 S C -0.753 173.830 174.600 -0.028 0.000 1.138 112 S CA -0.972 57.199 58.200 -0.049 0.000 0.855 112 S CB 1.840 65.030 63.200 -0.017 0.000 1.136 112 S HN 0.400 nan 8.310 nan 0.000 0.484 113 I N 1.557 122.125 120.570 -0.005 0.000 2.354 113 I HA 0.396 4.566 4.170 0.000 0.000 0.292 113 I C -0.323 175.811 176.117 0.028 0.000 0.989 113 I CA -0.485 60.812 61.300 -0.004 0.000 1.188 113 I CB 1.658 39.651 38.000 -0.012 0.000 1.342 113 I HN 0.613 nan 8.210 nan 0.000 0.457 114 M N 8.531 128.163 119.600 0.054 0.000 2.227 114 M HA 0.606 5.086 4.480 0.000 0.000 0.335 114 M C -1.104 175.249 176.300 0.089 0.000 1.053 114 M CA -0.565 54.797 55.300 0.105 0.000 0.973 114 M CB 1.419 34.139 32.600 0.200 0.000 1.623 114 M HN 0.595 nan 8.290 nan 0.000 0.434 115 I N 1.298 121.912 120.570 0.072 0.000 2.846 115 I HA 0.562 4.732 4.170 0.000 0.000 0.307 115 I C 0.307 176.466 176.117 0.070 0.000 1.053 115 I CA -1.007 60.328 61.300 0.059 0.000 1.050 115 I CB 1.818 39.838 38.000 0.034 0.000 1.239 115 I HN 0.705 nan 8.210 nan 0.000 0.439 116 K N 3.408 123.851 120.400 0.072 0.000 1.972 116 K HA -0.008 4.312 4.320 0.000 0.000 0.227 116 K C -0.130 176.501 176.600 0.052 0.000 1.046 116 K CA 1.898 58.225 56.287 0.067 0.000 1.013 116 K CB -0.070 32.468 32.500 0.064 0.000 0.741 116 K HN 0.781 nan 8.250 nan 0.000 0.446 117 K N -3.233 117.193 120.400 0.042 0.000 2.726 117 K HA 0.263 4.583 4.320 0.000 0.000 0.301 117 K C -0.658 175.959 176.600 0.029 0.000 1.202 117 K CA 0.273 56.580 56.287 0.034 0.000 1.074 117 K CB 0.287 32.806 32.500 0.033 0.000 1.395 117 K HN 0.618 nan 8.250 nan 0.000 0.428 118 G N 1.420 110.234 108.800 0.024 0.000 2.213 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 118 G C 0.035 174.946 174.900 0.020 0.000 0.991 118 G CA 0.188 45.300 45.100 0.020 0.000 0.629 118 G HN 0.543 nan 8.290 nan 0.000 0.517 119 T N 3.016 117.584 114.554 0.023 0.000 2.888 119 T HA 0.435 4.785 4.350 0.000 0.000 0.301 119 T C -1.830 172.877 174.700 0.012 0.000 1.001 119 T CA 0.071 62.184 62.100 0.021 0.000 1.147 119 T CB 1.384 70.267 68.868 0.025 0.000 0.931 119 T HN 0.086 nan 8.240 nan 0.000 0.541 120 P HA 0.287 nan 4.420 nan 0.000 0.225 120 P C -0.859 176.437 177.300 -0.007 0.000 1.768 120 P CA -0.003 63.098 63.100 0.002 0.000 0.943 120 P CB -0.235 31.466 31.700 0.002 0.000 1.936 121 I N 0.643 121.208 120.570 -0.008 0.000 2.569 121 I HA 0.317 4.487 4.170 0.000 0.000 0.290 121 I C 0.982 177.091 176.117 -0.013 0.000 1.088 121 I CA -0.747 60.541 61.300 -0.021 0.000 1.047 121 I CB 1.776 39.754 38.000 -0.037 0.000 1.237 121 I HN 0.032 nan 8.210 nan 0.000 0.421 122 E N 3.383 123.575 120.200 -0.014 0.000 2.606 122 E HA 0.410 4.760 4.350 0.000 0.000 0.224 122 E C 0.353 176.952 176.600 -0.001 0.000 0.930 122 E CA 0.586 56.983 56.400 -0.004 0.000 1.125 122 E CB 0.764 30.463 29.700 -0.001 0.000 1.123 122 E HN 0.723 nan 8.360 nan 0.000 0.522 123 S N -3.034 112.662 115.700 -0.008 0.000 2.636 123 S HA 0.690 5.161 4.470 0.000 0.000 0.268 123 S C 1.328 175.929 174.600 0.003 0.000 1.159 123 S CA 0.077 58.282 58.200 0.009 0.000 0.815 123 S CB 1.029 64.240 63.200 0.017 0.000 1.130 123 S HN 0.898 nan 8.310 nan 0.000 0.471 124 A N 0.542 123.401 122.820 0.065 0.000 1.933 124 A HA -0.027 4.293 4.320 0.000 0.000 0.218 124 A C 1.930 179.544 177.584 0.051 0.000 1.175 124 A CA 1.870 53.970 52.037 0.105 0.000 0.628 124 A CB -1.138 18.085 19.000 0.371 0.000 0.814 124 A HN 0.957 nan 8.150 nan 0.000 0.444 125 E N -0.070 120.154 120.200 0.040 0.000 2.077 125 E HA -0.251 4.100 4.350 0.000 0.000 0.193 125 E C 1.206 177.793 176.600 -0.022 0.000 0.989 125 E CA 1.401 57.805 56.400 0.006 0.000 0.800 125 E CB -0.151 29.544 29.700 -0.007 0.000 0.746 125 E HN 0.525 nan 8.360 nan 0.000 0.452 126 D N 0.599 120.979 120.400 -0.034 0.000 2.123 126 D HA -0.177 4.463 4.640 0.000 0.000 0.196 126 D C 2.082 178.330 176.300 -0.087 0.000 0.992 126 D CA 0.881 54.851 54.000 -0.049 0.000 0.833 126 D CB -0.248 40.526 40.800 -0.044 0.000 0.954 126 D HN 0.267 nan 8.370 nan 0.000 0.455 127 L N 0.821 121.946 121.223 -0.163 0.000 2.017 127 L HA -0.162 4.178 4.340 0.000 0.000 0.208 127 L C 2.425 179.178 176.870 -0.196 0.000 1.073 127 L CA 1.448 56.093 54.840 -0.325 0.000 0.745 127 L CB -0.539 41.061 42.059 -0.765 0.000 0.894 127 L HN 0.080 nan 8.230 nan 0.000 0.432 128 S N -1.160 114.482 115.700 -0.098 0.000 2.507 128 S HA -0.072 4.398 4.470 0.000 0.000 0.235 128 S C 1.748 176.354 174.600 0.010 0.000 0.988 128 S CA 0.466 58.682 58.200 0.028 0.000 0.944 128 S CB -0.128 63.119 63.200 0.080 0.000 0.762 128 S HN 0.294 nan 8.310 nan 0.000 0.526 129 K N 0.512 120.901 120.400 -0.018 0.000 2.356 129 K HA 0.278 4.598 4.320 0.000 0.000 0.195 129 K C 1.282 177.868 176.600 -0.024 0.000 1.037 129 K CA 0.876 57.154 56.287 -0.015 0.000 1.014 129 K CB -0.331 32.159 32.500 -0.017 0.000 0.815 129 K HN 0.728 nan 8.250 nan 0.000 0.507 130 Q N -0.485 119.294 119.800 -0.036 0.000 2.495 130 Q HA 0.642 4.982 4.340 0.000 0.000 0.283 130 Q C 0.752 176.706 176.000 -0.077 0.000 1.097 130 Q CA 0.114 55.892 55.803 -0.042 0.000 0.836 130 Q CB 0.474 nan 28.738 nan 0.000 1.426 130 Q HN 0.255 nan 8.270 nan 0.000 0.459 131 T N -2.140 112.367 114.554 -0.078 0.000 3.087 131 T HA 0.465 4.816 4.350 0.000 0.000 0.283 131 T C 1.467 176.127 174.700 -0.068 0.000 0.956 131 T CA 1.579 63.601 62.100 -0.129 0.000 0.894 131 T CB 0.116 nan 68.868 nan 0.000 1.160 131 T HN 0.954 nan 8.240 nan 0.000 0.532 132 E N 0.845 121.027 120.200 -0.029 0.000 2.150 132 E HA 0.333 4.683 4.350 0.000 0.000 0.193 132 E C 0.786 177.399 176.600 0.021 0.000 0.985 132 E CA 0.555 56.955 56.400 -0.001 0.000 0.814 132 E CB -0.367 29.335 29.700 0.003 0.000 0.752 132 E HN 0.782 nan 8.360 nan 0.000 0.466 133 I N 0.626 121.211 120.570 0.025 0.000 2.355 133 I HA 0.560 4.730 4.170 0.000 0.000 0.288 133 I C 0.293 176.483 176.117 0.122 0.000 0.999 133 I CA -1.056 60.286 61.300 0.070 0.000 1.163 133 I CB 1.744 39.776 38.000 0.055 0.000 1.316 133 I HN 0.288 nan 8.210 nan 0.000 0.454 134 A N 6.815 129.732 122.820 0.161 0.000 2.304 134 A HA 0.725 5.046 4.320 0.000 0.000 0.271 134 A C -0.978 176.708 177.584 0.171 0.000 1.091 134 A CA 0.028 52.191 52.037 0.210 0.000 0.812 134 A CB 0.447 19.630 19.000 0.304 0.000 1.056 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.253 118.091 120.300 0.073 0.000 2.558 135 Y HA 0.710 5.260 4.550 0.000 0.000 0.333 135 Y C -0.050 175.795 175.900 -0.092 0.000 1.125 135 Y CA -0.536 57.412 58.100 -0.254 0.000 1.039 135 Y CB 0.610 38.965 38.460 -0.176 0.000 1.331 135 Y HN 1.092 nan 8.280 nan 0.000 0.456 136 G N 0.176 108.984 108.800 0.013 0.000 2.870 136 G HA2 0.706 4.666 3.960 0.000 0.000 0.299 136 G HA3 0.706 4.666 3.960 0.000 0.000 0.299 136 G C -1.168 173.877 174.900 0.241 0.000 1.324 136 G CA -0.409 44.728 45.100 0.062 0.000 0.808 136 G HN 1.240 nan 8.290 nan 0.000 0.535 137 T N -2.693 112.117 114.554 0.427 0.000 2.696 137 T HA 0.664 5.014 4.350 0.000 0.000 0.291 137 T C -0.438 174.611 174.700 0.580 0.000 1.095 137 T CA -0.573 61.754 62.100 0.378 0.000 1.026 137 T CB 1.403 70.470 68.868 0.332 0.000 1.390 137 T HN 0.926 nan 8.240 nan 0.000 0.513 138 L N 0.663 122.129 121.223 0.405 0.000 2.475 138 L HA 0.609 4.949 4.340 0.000 0.000 0.250 138 L C -0.348 176.679 176.870 0.262 0.000 1.224 138 L CA 0.249 55.313 54.840 0.374 0.000 0.821 138 L CB 0.114 42.335 42.059 0.271 0.000 1.141 138 L HN 0.776 nan 8.230 nan 0.000 0.494 139 D N -0.559 119.958 120.400 0.195 0.000 2.252 139 D HA 0.408 5.048 4.640 0.000 0.000 0.245 139 D C -0.151 176.202 176.300 0.089 0.000 1.009 139 D CA 0.355 54.408 54.000 0.089 0.000 0.870 139 D CB 1.740 42.596 40.800 0.094 0.000 1.251 139 D HN 0.620 nan 8.370 nan 0.000 0.460 140 S N -0.233 115.489 115.700 0.038 0.000 3.476 140 S HA -0.103 4.367 4.470 0.000 0.000 0.309 140 S C 0.460 175.120 174.600 0.099 0.000 1.222 140 S CA 0.870 59.109 58.200 0.066 0.000 0.922 140 S CB -1.403 61.856 63.200 0.098 0.000 1.023 140 S HN 0.700 nan 8.310 nan 0.000 0.591 141 G N 0.620 109.455 108.800 0.059 0.000 2.685 141 G HA2 0.625 4.585 3.960 0.000 0.000 0.298 141 G HA3 0.625 4.585 3.960 0.000 0.000 0.298 141 G C 0.657 175.560 174.900 0.005 0.000 1.277 141 G CA 0.060 45.168 45.100 0.015 0.000 0.986 141 G HN 0.673 nan 8.290 nan 0.000 0.487 142 S N -0.996 114.687 115.700 -0.028 0.000 2.419 142 S HA -0.134 4.336 4.470 0.000 0.000 0.233 142 S C 1.999 176.602 174.600 0.005 0.000 1.016 142 S CA 2.136 60.327 58.200 -0.014 0.000 0.974 142 S CB -0.469 62.703 63.200 -0.046 0.000 0.786 142 S HN 0.455 nan 8.310 nan 0.000 0.492 143 T N 2.100 116.658 114.554 0.007 0.000 2.737 143 T HA -0.018 4.332 4.350 0.000 0.000 0.265 143 T C 1.764 176.620 174.700 0.260 0.000 1.038 143 T CA 1.545 63.692 62.100 0.079 0.000 1.144 143 T CB -0.280 68.626 68.868 0.065 0.000 0.866 143 T HN 0.568 nan 8.240 nan 0.000 0.434 144 K N 0.773 121.291 120.400 0.196 0.000 2.057 144 K HA -0.147 4.173 4.320 0.000 0.000 0.206 144 K C 2.320 178.955 176.600 0.058 0.000 1.050 144 K CA 1.410 57.824 56.287 0.211 0.000 0.935 144 K CB -0.064 32.463 32.500 0.044 0.000 0.715 144 K HN 0.088 nan 8.250 nan 0.000 0.439 145 E N 0.241 120.432 120.200 -0.014 0.000 2.153 145 E HA -0.190 4.160 4.350 0.000 0.000 0.194 145 E C 1.576 178.093 176.600 -0.138 0.000 0.988 145 E CA 1.032 57.363 56.400 -0.115 0.000 0.811 145 E CB -0.348 29.317 29.700 -0.059 0.000 0.746 145 E HN 0.384 nan 8.360 nan 0.000 0.466 146 F N -0.367 119.465 119.950 -0.197 0.000 2.095 146 F HA -0.163 4.364 4.527 0.000 0.000 0.298 146 F C 1.622 177.190 175.800 -0.386 0.000 1.104 146 F CA 1.526 59.337 58.000 -0.315 0.000 1.232 146 F CB -0.429 38.310 39.000 -0.434 0.000 0.987 146 F HN 0.044 nan 8.300 nan 0.000 0.475 147 F N 0.441 120.252 119.950 -0.232 0.000 2.325 147 F HA -0.003 4.524 4.527 0.001 0.000 0.299 147 F C 2.648 178.051 175.800 -0.663 0.000 1.090 147 F CA 1.391 59.231 58.000 -0.266 0.000 1.392 147 F CB -0.708 38.416 39.000 0.206 0.000 1.053 147 F HN -0.094 nan 8.300 nan 0.000 0.521 148 R N 0.266 120.215 120.500 -0.919 0.000 2.092 148 R HA -0.103 4.237 4.340 0.000 0.000 0.231 148 R C 2.196 178.047 176.300 -0.747 0.000 1.119 148 R CA 1.235 56.429 56.100 -1.511 0.000 0.970 148 R CB 0.022 29.627 30.300 -1.158 0.000 0.864 148 R HN 0.049 nan 8.270 nan 0.000 0.440 149 R N -0.461 119.738 120.500 -0.503 0.000 2.237 149 R HA 0.157 4.497 4.340 0.000 0.000 0.195 149 R C 1.069 177.189 176.300 -0.300 0.000 0.956 149 R CA 0.500 56.403 56.100 -0.328 0.000 1.029 149 R CB -0.372 29.776 30.300 -0.253 0.000 0.972 149 R HN 0.270 nan 8.270 nan 0.000 0.493 150 S N 1.126 116.572 115.700 -0.424 0.000 2.573 150 S HA 0.136 4.606 4.470 0.000 0.000 0.297 150 S C 1.274 175.794 174.600 -0.132 0.000 1.280 150 S CA 0.913 58.902 58.200 -0.351 0.000 1.061 150 S CB 0.786 63.695 63.200 -0.484 0.000 0.812 150 S HN 0.577 nan 8.310 nan 0.000 0.500 151 K N 4.681 125.029 120.400 -0.087 0.000 2.358 151 K HA 0.322 4.642 4.320 0.000 0.000 0.197 151 K C 0.565 177.151 176.600 -0.024 0.000 1.025 151 K CA 0.031 56.296 56.287 -0.037 0.000 1.104 151 K CB -0.053 nan 32.500 nan 0.000 0.855 151 K HN 0.742 nan 8.250 nan 0.000 0.531 152 I N 2.079 122.631 120.570 -0.030 0.000 2.587 152 I HA 0.137 4.307 4.170 0.000 0.000 0.284 152 I C 2.027 178.090 176.117 -0.090 0.000 1.134 152 I CA -0.161 61.077 61.300 -0.103 0.000 1.410 152 I CB 0.065 37.914 38.000 -0.252 0.000 1.392 152 I HN 0.334 nan 8.210 nan 0.000 0.545 153 A N 7.252 130.021 122.820 -0.085 0.000 1.894 153 A HA -0.221 4.099 4.320 0.000 0.000 0.220 153 A C 2.228 179.804 177.584 -0.013 0.000 1.237 153 A CA 2.659 54.674 52.037 -0.037 0.000 0.660 153 A CB -0.920 18.051 19.000 -0.049 0.000 0.835 153 A HN 0.600 nan 8.150 nan 0.000 0.461 154 V N -1.134 118.713 119.914 -0.113 0.000 2.287 154 V HA -0.250 3.870 4.120 0.000 0.000 0.248 154 V C 2.385 178.602 176.094 0.205 0.000 1.053 154 V CA 2.230 64.509 62.300 -0.036 0.000 1.027 154 V CB -1.073 30.643 31.823 -0.179 0.000 0.646 154 V HN 0.546 nan 8.190 nan 0.000 0.447 155 F N 0.704 120.758 119.950 0.174 0.000 2.234 155 F HA -0.073 4.454 4.527 0.000 0.000 0.299 155 F C 2.221 178.210 175.800 0.315 0.000 1.087 155 F CA 1.277 59.444 58.000 0.279 0.000 1.340 155 F CB -1.074 37.961 39.000 0.059 0.000 1.031 155 F HN 0.313 nan 8.300 nan 0.000 0.500 156 D N 0.106 120.718 120.400 0.354 0.000 2.183 156 D HA -0.152 4.488 4.640 0.000 0.000 0.203 156 D C 2.214 178.717 176.300 0.338 0.000 0.969 156 D CA 1.005 55.194 54.000 0.314 0.000 0.842 156 D CB -0.025 40.882 40.800 0.177 0.000 0.957 156 D HN 0.148 nan 8.370 nan 0.000 0.484 157 K N -0.497 120.068 120.400 0.275 0.000 2.097 157 K HA -0.081 4.240 4.320 0.000 0.000 0.205 157 K C 2.068 178.858 176.600 0.316 0.000 1.050 157 K CA 0.813 57.242 56.287 0.236 0.000 0.938 157 K CB -0.010 32.589 32.500 0.166 0.000 0.718 157 K HN 0.199 nan 8.250 nan 0.000 0.442 158 M N -0.318 119.537 119.600 0.425 0.000 2.132 158 M HA -0.191 4.289 4.480 0.000 0.000 0.263 158 M C 2.070 178.657 176.300 0.478 0.000 1.065 158 M CA 1.507 57.127 55.300 0.533 0.000 1.122 158 M CB -0.435 32.518 32.600 0.588 0.000 1.365 158 M HN 0.416 nan 8.290 nan 0.000 0.411 159 W N 1.790 123.278 121.300 0.313 0.000 2.381 159 W HA -0.204 4.456 4.660 0.000 0.000 0.301 159 W C 2.163 178.774 176.519 0.153 0.000 1.205 159 W CA 2.099 59.582 57.345 0.230 0.000 1.285 159 W CB -0.420 29.199 29.460 0.264 0.000 1.133 159 W HN 0.374 nan 8.180 nan 0.000 0.521 160 T N -1.497 113.093 114.554 0.059 0.000 2.803 160 T HA -0.352 3.998 4.350 0.000 0.000 0.269 160 T C 1.587 176.197 174.700 -0.149 0.000 1.052 160 T CA 1.688 63.733 62.100 -0.092 0.000 1.136 160 T CB -1.250 67.663 68.868 0.075 0.000 0.864 160 T HN 0.376 nan 8.240 nan 0.000 0.467 161 Y N 1.829 122.034 120.300 -0.159 0.000 2.176 161 Y HA 0.215 4.765 4.550 0.000 0.000 0.291 161 Y C 2.430 178.117 175.900 -0.356 0.000 1.122 161 Y CA 0.810 58.782 58.100 -0.213 0.000 1.128 161 Y CB -0.444 37.915 38.460 -0.168 0.000 1.005 161 Y HN 0.087 nan 8.280 nan 0.000 0.509 162 M N 0.495 119.611 119.600 -0.805 0.000 2.159 162 M HA -0.189 4.291 4.480 0.000 0.000 0.263 162 M C 2.562 178.383 176.300 -0.798 0.000 1.063 162 M CA 2.093 56.812 55.300 -0.968 0.000 1.110 162 M CB -0.618 31.681 32.600 -0.501 0.000 1.374 162 M HN 0.383 nan 8.290 nan 0.000 0.411 163 R N 0.356 120.332 120.500 -0.873 0.000 2.083 163 R HA -0.074 4.267 4.340 0.000 0.000 0.237 163 R C 1.884 177.937 176.300 -0.412 0.000 1.137 163 R CA 2.312 57.931 56.100 -0.801 0.000 0.951 163 R CB -1.673 27.950 30.300 -1.128 0.000 0.851 163 R HN 0.454 nan 8.270 nan 0.000 0.434 164 S N -0.288 115.172 115.700 -0.401 0.000 2.540 164 S HA 0.494 4.965 4.470 0.000 0.000 0.218 164 S C 0.841 175.266 174.600 -0.291 0.000 0.977 164 S CA 0.014 58.057 58.200 -0.262 0.000 0.918 164 S CB 0.350 63.442 63.200 -0.180 0.000 0.806 164 S HN 0.916 nan 8.310 nan 0.000 0.496 165 A N 2.443 124.971 122.820 -0.488 0.000 2.567 165 A HA 0.211 4.531 4.320 0.000 0.000 0.240 165 A C 0.248 177.655 177.584 -0.295 0.000 1.053 165 A CA 0.500 52.228 52.037 -0.515 0.000 0.755 165 A CB 0.159 18.617 19.000 -0.903 0.000 0.978 165 A HN 0.188 nan 8.150 nan 0.000 0.507 166 E N 2.526 122.615 120.200 -0.185 0.000 2.241 166 E HA 0.453 4.803 4.350 0.000 0.000 0.263 166 E C -2.222 174.328 176.600 -0.084 0.000 0.882 166 E CA -1.273 55.057 56.400 -0.117 0.000 0.769 166 E CB 1.162 30.814 29.700 -0.079 0.000 1.185 166 E HN 0.626 nan 8.360 nan 0.000 0.415 167 P HA 0.118 nan 4.420 nan 0.000 0.286 167 P C -0.209 177.006 177.300 -0.141 0.000 1.293 167 P CA -0.541 62.504 63.100 -0.092 0.000 0.770 167 P CB 0.467 32.122 31.700 -0.074 0.000 1.206 168 S N -0.484 115.145 115.700 -0.119 0.000 2.549 168 S HA 0.064 4.534 4.470 0.000 0.000 0.286 168 S C 0.913 175.379 174.600 -0.223 0.000 1.314 168 S CA -0.403 57.704 58.200 -0.154 0.000 1.062 168 S CB -0.173 63.024 63.200 -0.004 0.000 0.865 168 S HN 0.302 nan 8.310 nan 0.000 0.498 169 V N 3.192 122.836 119.914 -0.450 0.000 3.647 169 V HA 0.449 4.570 4.120 0.000 0.000 0.279 169 V C -0.067 175.887 176.094 -0.234 0.000 1.314 169 V CA -0.253 61.854 62.300 -0.322 0.000 1.125 169 V CB -1.179 30.401 31.823 -0.405 0.000 0.907 169 V HN 0.611 nan 8.190 nan 0.000 0.434 170 F N 1.819 121.812 119.950 0.072 0.000 2.385 170 F HA 0.707 5.234 4.527 0.000 0.000 0.336 170 F C 0.303 176.167 175.800 0.107 0.000 1.100 170 F CA -1.071 57.007 58.000 0.130 0.000 1.116 170 F CB 1.572 40.633 39.000 0.101 0.000 1.166 170 F HN 0.033 nan 8.300 nan 0.000 0.511 171 V N 0.146 120.271 119.914 0.353 0.000 2.919 171 V HA 0.594 4.715 4.120 0.000 0.000 0.316 171 V C 0.615 176.826 176.094 0.195 0.000 1.077 171 V CA -0.909 61.508 62.300 0.195 0.000 0.977 171 V CB 1.655 33.539 31.823 0.102 0.000 1.039 171 V HN 0.626 nan 8.190 nan 0.000 0.441 172 R N 0.557 121.133 120.500 0.127 0.000 2.119 172 R HA 0.219 4.560 4.340 0.000 0.000 0.222 172 R C 1.024 177.406 176.300 0.138 0.000 1.088 172 R CA 1.092 57.264 56.100 0.120 0.000 0.984 172 R CB -0.863 29.484 30.300 0.079 0.000 0.884 172 R HN 1.149 nan 8.270 nan 0.000 0.447 173 T N -5.054 109.576 114.554 0.127 0.000 2.883 173 T HA 0.276 4.626 4.350 0.000 0.000 0.301 173 T C 0.940 175.728 174.700 0.148 0.000 1.158 173 T CA -0.286 61.900 62.100 0.145 0.000 1.007 173 T CB 1.926 70.853 68.868 0.098 0.000 1.186 173 T HN -0.050 nan 8.240 nan 0.000 0.499 174 T N 1.319 115.992 114.554 0.199 0.000 2.720 174 T HA -0.060 4.290 4.350 0.000 0.000 0.268 174 T C 2.392 177.146 174.700 0.089 0.000 1.037 174 T CA 1.815 64.048 62.100 0.222 0.000 1.144 174 T CB -0.852 68.177 68.868 0.269 0.000 0.864 174 T HN 0.868 nan 8.240 nan 0.000 0.444 175 A N 1.355 124.222 122.820 0.080 0.000 1.940 175 A HA -0.199 4.121 4.320 0.000 0.000 0.219 175 A C 2.200 179.774 177.584 -0.017 0.000 1.176 175 A CA 2.086 54.147 52.037 0.040 0.000 0.631 175 A CB -0.620 18.407 19.000 0.045 0.000 0.814 175 A HN 0.667 nan 8.150 nan 0.000 0.446 176 E N -0.597 119.583 120.200 -0.032 0.000 2.152 176 E HA -0.053 4.298 4.350 0.000 0.000 0.192 176 E C 2.023 178.513 176.600 -0.184 0.000 0.983 176 E CA 0.910 57.264 56.400 -0.077 0.000 0.818 176 E CB -0.416 29.259 29.700 -0.043 0.000 0.758 176 E HN 0.493 nan 8.360 nan 0.000 0.467 177 G N 0.751 109.355 108.800 -0.327 0.000 2.414 177 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 177 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 177 G C 1.650 176.259 174.900 -0.484 0.000 1.188 177 G CA 0.956 45.571 45.100 -0.808 0.000 0.783 177 G HN 0.224 nan 8.290 nan 0.000 0.537 178 V N 1.717 121.475 119.914 -0.259 0.000 2.332 178 V HA -0.152 3.968 4.120 0.000 0.000 0.248 178 V C 3.332 179.412 176.094 -0.024 0.000 1.055 178 V CA 2.018 64.294 62.300 -0.040 0.000 1.038 178 V CB -0.907 30.938 31.823 0.038 0.000 0.651 178 V HN 0.481 nan 8.190 nan 0.000 0.450 179 A N 0.019 122.806 122.820 -0.054 0.000 1.902 179 A HA -0.262 4.059 4.320 0.000 0.000 0.217 179 A C 2.411 179.964 177.584 -0.052 0.000 1.181 179 A CA 2.080 54.093 52.037 -0.041 0.000 0.623 179 A CB -0.555 18.417 19.000 -0.047 0.000 0.818 179 A HN 0.500 nan 8.150 nan 0.000 0.443 180 R N -0.489 119.947 120.500 -0.107 0.000 2.092 180 R HA -0.064 4.276 4.340 0.000 0.000 0.231 180 R C 1.859 178.162 176.300 0.005 0.000 1.119 180 R CA 1.519 57.520 56.100 -0.164 0.000 0.970 180 R CB -0.327 29.704 30.300 -0.449 0.000 0.864 180 R HN 0.305 nan 8.270 nan 0.000 0.440 181 V N 0.943 120.949 119.914 0.153 0.000 2.295 181 V HA -0.223 3.897 4.120 0.000 0.000 0.246 181 V C 2.335 178.505 176.094 0.127 0.000 1.049 181 V CA 1.958 64.406 62.300 0.248 0.000 1.024 181 V CB -0.498 31.456 31.823 0.218 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N 0.576 121.120 120.500 0.073 0.000 2.096 182 R HA -0.120 4.220 4.340 0.000 0.000 0.235 182 R C 2.198 178.519 176.300 0.034 0.000 1.127 182 R CA 1.780 57.908 56.100 0.047 0.000 0.968 182 R CB -0.341 29.977 30.300 0.029 0.000 0.861 182 R HN 0.555 nan 8.270 nan 0.000 0.440 183 K N 0.168 120.581 120.400 0.021 0.000 2.372 183 K HA 0.168 4.488 4.320 0.000 0.000 0.200 183 K C 1.158 177.767 176.600 0.016 0.000 1.022 183 K CA 0.294 56.587 56.287 0.009 0.000 1.125 183 K CB 0.489 32.983 32.500 -0.011 0.000 0.855 183 K HN 0.021 nan 8.250 nan 0.000 0.524 184 S N 1.099 116.824 115.700 0.043 0.000 2.597 184 S HA 0.138 4.608 4.470 0.000 0.000 0.224 184 S C 0.040 174.679 174.600 0.066 0.000 0.955 184 S CA -0.129 58.107 58.200 0.060 0.000 0.933 184 S CB -0.179 63.095 63.200 0.123 0.000 0.788 184 S HN 0.636 nan 8.310 nan 0.000 0.488 185 K N 0.531 120.961 120.400 0.051 0.000 3.016 185 K HA -0.216 4.104 4.320 0.000 0.000 0.262 185 K C 0.767 177.399 176.600 0.054 0.000 1.043 185 K CA 0.326 56.640 56.287 0.044 0.000 0.761 185 K CB -2.173 30.347 32.500 0.034 0.000 1.230 185 K HN 0.591 nan 8.250 nan 0.000 0.485 186 G N 0.003 108.845 108.800 0.071 0.000 2.143 186 G HA2 -0.324 3.637 3.960 0.000 0.000 0.248 186 G HA3 -0.324 3.637 3.960 0.000 0.000 0.248 186 G C 0.529 175.478 174.900 0.082 0.000 0.991 186 G CA 0.582 45.725 45.100 0.072 0.000 0.689 186 G HN 0.219 nan 8.290 nan 0.000 0.522 187 K N -0.979 119.486 120.400 0.107 0.000 2.374 187 K HA 0.274 4.594 4.320 0.000 0.000 0.196 187 K C -0.133 176.588 176.600 0.202 0.000 1.023 187 K CA -0.180 56.178 56.287 0.119 0.000 1.103 187 K CB 0.443 32.999 32.500 0.095 0.000 0.848 187 K HN 0.584 nan 8.250 nan 0.000 0.528 188 Y N 0.244 120.587 120.300 0.070 0.000 2.386 188 Y HA 0.496 5.047 4.550 0.000 0.000 0.334 188 Y C -1.384 174.595 175.900 0.131 0.000 1.002 188 Y CA -1.309 56.850 58.100 0.099 0.000 1.068 188 Y CB 1.472 39.971 38.460 0.067 0.000 1.203 188 Y HN -0.021 nan 8.280 nan 0.000 0.443 189 A N 4.958 127.525 122.820 -0.423 0.000 2.337 189 A HA 0.677 4.997 4.320 0.000 0.000 0.331 189 A C -2.381 174.948 177.584 -0.425 0.000 1.137 189 A CA -0.563 51.325 52.037 -0.247 0.000 0.807 189 A CB 0.899 19.835 19.000 -0.107 0.000 1.250 189 A HN 0.711 nan 8.150 nan 0.000 0.468 190 Y N 1.342 121.502 120.300 -0.232 0.000 2.376 190 Y HA 0.605 5.156 4.550 0.001 0.000 0.340 190 Y C -1.127 174.781 175.900 0.012 0.000 0.965 190 Y CA -1.188 56.856 58.100 -0.093 0.000 1.078 190 Y CB 1.491 40.017 38.460 0.109 0.000 1.193 190 Y HN 0.561 nan 8.280 nan 0.000 0.452 191 L N 8.039 129.031 121.223 -0.385 0.000 2.257 191 L HA 0.602 4.943 4.340 0.000 0.000 0.290 191 L C -0.648 175.904 176.870 -0.529 0.000 1.044 191 L CA -0.489 54.179 54.840 -0.286 0.000 0.810 191 L CB 0.625 42.642 42.059 -0.070 0.000 1.193 191 L HN 0.671 nan 8.230 nan 0.000 0.425 192 L N -0.205 120.821 121.223 -0.328 0.000 2.630 192 L HA 0.607 4.947 4.340 0.000 0.000 0.258 192 L C -0.853 175.971 176.870 -0.077 0.000 1.072 192 L CA -1.136 53.562 54.840 -0.237 0.000 0.885 192 L CB 1.809 43.756 42.059 -0.186 0.000 1.502 192 L HN 0.353 nan 8.230 nan 0.000 0.406 193 E N 0.954 121.145 120.200 -0.015 0.000 2.415 193 E HA 0.034 4.384 4.350 0.000 0.000 0.263 193 E C 0.931 177.567 176.600 0.060 0.000 0.995 193 E CA 0.491 56.891 56.400 0.001 0.000 0.915 193 E CB 1.251 30.995 29.700 0.073 0.000 0.951 193 E HN 0.770 nan 8.360 nan 0.000 0.449 194 S N 2.516 118.216 115.700 0.001 0.000 2.389 194 S HA -0.318 4.153 4.470 0.000 0.000 0.231 194 S C 2.028 176.713 174.600 0.141 0.000 1.052 194 S CA 2.149 60.374 58.200 0.041 0.000 1.053 194 S CB -1.046 62.138 63.200 -0.027 0.000 0.886 194 S HN 0.748 nan 8.310 nan 0.000 0.456 195 T N -0.385 114.265 114.554 0.160 0.000 2.720 195 T HA -0.147 4.204 4.350 0.000 0.000 0.268 195 T C 1.706 176.758 174.700 0.586 0.000 1.037 195 T CA 1.672 63.965 62.100 0.322 0.000 1.144 195 T CB -0.601 68.486 68.868 0.364 0.000 0.864 195 T HN 0.348 nan 8.240 nan 0.000 0.444 196 M N 2.156 122.028 119.600 0.454 0.000 2.132 196 M HA 0.086 4.566 4.480 0.000 0.000 0.263 196 M C 2.058 178.575 176.300 0.362 0.000 1.065 196 M CA 1.259 56.805 55.300 0.410 0.000 1.122 196 M CB -1.097 31.711 32.600 0.345 0.000 1.365 196 M HN 0.181 nan 8.290 nan 0.000 0.411 197 N N 0.589 119.459 118.700 0.284 0.000 2.036 197 N HA -0.208 4.532 4.740 0.000 0.000 0.195 197 N C 1.501 177.157 175.510 0.243 0.000 1.037 197 N CA 2.143 55.329 53.050 0.227 0.000 0.855 197 N CB -0.256 38.327 38.487 0.161 0.000 1.033 197 N HN 0.585 nan 8.380 nan 0.000 0.423 198 E N -1.110 119.272 120.200 0.304 0.000 2.085 198 E HA -0.235 4.115 4.350 0.000 0.000 0.194 198 E C 1.831 178.655 176.600 0.373 0.000 0.994 198 E CA 1.123 57.738 56.400 0.359 0.000 0.801 198 E CB -0.347 29.604 29.700 0.419 0.000 0.743 198 E HN 0.502 nan 8.360 nan 0.000 0.453 199 Y N 1.739 122.185 120.300 0.244 0.000 2.114 199 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 199 Y C 2.053 177.913 175.900 -0.066 0.000 1.143 199 Y CA 1.345 59.355 58.100 -0.149 0.000 1.135 199 Y CB -0.165 37.975 38.460 -0.534 0.000 0.980 199 Y HN -0.063 nan 8.280 nan 0.000 0.499 200 I N 0.955 121.468 120.570 -0.095 0.000 2.286 200 I HA -0.278 3.892 4.170 0.000 0.000 0.248 200 I C 2.396 178.451 176.117 -0.104 0.000 1.115 200 I CA 1.779 62.981 61.300 -0.163 0.000 1.392 200 I CB -1.374 36.661 38.000 0.057 0.000 1.065 200 I HN 0.442 nan 8.210 nan 0.000 0.418 201 E N 0.536 120.741 120.200 0.008 0.000 2.267 201 E HA -0.218 4.132 4.350 0.000 0.000 0.197 201 E C 1.288 177.897 176.600 0.014 0.000 0.998 201 E CA 0.827 57.252 56.400 0.041 0.000 0.830 201 E CB 0.251 30.013 29.700 0.104 0.000 0.751 201 E HN 0.422 nan 8.360 nan 0.000 0.491 202 Q N 0.289 120.067 119.800 -0.037 0.000 2.222 202 Q HA 0.134 4.474 4.340 0.000 0.000 0.206 202 Q C -0.316 175.601 176.000 -0.139 0.000 0.877 202 Q CA 0.148 55.932 55.803 -0.032 0.000 0.958 202 Q CB 0.701 29.463 28.738 0.040 0.000 1.075 202 Q HN 0.023 nan 8.270 nan 0.000 0.483 203 R N 1.531 121.918 120.500 -0.189 0.000 2.562 203 R HA 0.297 4.637 4.340 0.000 0.000 0.298 203 R C 0.223 176.468 176.300 -0.092 0.000 0.961 203 R CA -0.442 55.541 56.100 -0.195 0.000 0.881 203 R CB 1.642 31.752 30.300 -0.317 0.000 1.159 203 R HN 0.144 nan 8.270 nan 0.000 0.450 204 K N 2.662 123.025 120.400 -0.060 0.000 2.219 204 K HA 0.222 4.542 4.320 0.000 0.000 0.258 204 K C -1.522 175.064 176.600 -0.024 0.000 1.008 204 K CA -1.156 55.114 56.287 -0.029 0.000 0.928 204 K CB 0.416 32.907 32.500 -0.016 0.000 0.983 204 K HN 0.226 nan 8.250 nan 0.000 0.484 205 P HA -0.018 nan 4.420 nan 0.000 0.261 205 P C -0.502 176.799 177.300 0.001 0.000 1.297 205 P CA -0.039 63.060 63.100 -0.002 0.000 0.757 205 P CB -0.838 30.865 31.700 0.004 0.000 1.149 206 c N 0.988 119.584 118.600 -0.006 0.000 4.028 206 c HA -0.124 4.446 4.570 0.000 0.000 0.300 206 c C 1.119 175.217 174.090 0.014 0.000 1.399 206 c CA 0.935 57.265 56.329 0.002 0.000 2.051 206 c CB -3.081 39.432 42.510 0.006 0.000 1.318 206 c HN 0.538 nan 8.230 nan 0.000 0.696 207 D N -0.510 119.900 120.400 0.017 0.000 2.440 207 D HA 0.160 4.800 4.640 0.000 0.000 0.216 207 D C 0.527 176.848 176.300 0.036 0.000 1.150 207 D CA 0.715 54.730 54.000 0.025 0.000 0.832 207 D CB 0.098 40.912 40.800 0.024 0.000 0.992 207 D HN 0.698 nan 8.370 nan 0.000 0.502 208 T N -1.955 112.623 114.554 0.040 0.000 2.926 208 T HA 0.736 5.086 4.350 0.000 0.000 0.289 208 T C -0.045 174.689 174.700 0.057 0.000 1.054 208 T CA -0.982 61.152 62.100 0.057 0.000 1.015 208 T CB 2.368 71.279 68.868 0.072 0.000 1.167 208 T HN 0.253 nan 8.240 nan 0.000 0.526 209 M N 0.016 119.655 119.600 0.065 0.000 2.471 209 M HA 0.558 5.038 4.480 0.000 0.000 0.284 209 M C -1.573 174.768 176.300 0.068 0.000 1.203 209 M CA -0.968 54.370 55.300 0.064 0.000 0.915 209 M CB 2.319 34.949 32.600 0.050 0.000 1.734 209 M HN 0.744 nan 8.290 nan 0.000 0.485 210 K N 2.870 123.314 120.400 0.073 0.000 2.234 210 K HA 0.648 4.968 4.320 0.000 0.000 0.282 210 K C -1.164 175.464 176.600 0.046 0.000 1.039 210 K CA -0.583 55.744 56.287 0.066 0.000 0.928 210 K CB 1.186 33.734 32.500 0.081 0.000 1.039 210 K HN 0.727 nan 8.250 nan 0.000 0.470 211 V N 0.521 120.455 119.914 0.034 0.000 2.735 211 V HA 0.866 4.986 4.120 0.000 0.000 0.310 211 V C 0.064 176.168 176.094 0.018 0.000 1.061 211 V CA 0.123 62.437 62.300 0.023 0.000 0.913 211 V CB 0.712 32.545 31.823 0.016 0.000 1.005 211 V HN 1.117 nan 8.190 nan 0.000 0.428 212 G N 2.289 111.098 108.800 0.016 0.000 2.828 212 G HA2 0.350 4.311 3.960 0.000 0.000 0.463 212 G HA3 0.350 4.311 3.960 0.000 0.000 0.463 212 G C 0.184 175.092 174.900 0.014 0.000 1.394 212 G CA -0.052 45.057 45.100 0.016 0.000 0.862 212 G HN 2.129 nan 8.290 nan 0.000 0.540 213 G N -0.464 108.345 108.800 0.014 0.000 2.528 213 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 213 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 213 G C 0.138 175.036 174.900 -0.003 0.000 1.192 213 G CA -0.202 44.901 45.100 0.004 0.000 0.921 213 G HN 0.847 nan 8.290 nan 0.000 0.512 214 N N -0.676 118.006 118.700 -0.030 0.000 2.479 214 N HA 0.058 4.799 4.740 0.000 0.000 0.257 214 N C 1.051 176.523 175.510 -0.062 0.000 1.232 214 N CA -0.523 52.484 53.050 -0.070 0.000 0.920 214 N CB 1.441 39.863 38.487 -0.108 0.000 1.105 214 N HN 0.138 nan 8.380 nan 0.000 0.444 215 L N 0.457 121.599 121.223 -0.135 0.000 2.418 215 L HA 0.063 4.403 4.340 0.000 0.000 0.218 215 L C 0.612 177.375 176.870 -0.179 0.000 1.125 215 L CA 1.119 55.889 54.840 -0.116 0.000 0.835 215 L CB -0.696 41.122 42.059 -0.401 0.000 0.953 215 L HN 0.684 nan 8.230 nan 0.000 0.454 216 D N -4.024 116.194 120.400 -0.302 0.000 2.779 216 D HA 0.308 4.948 4.640 0.000 0.000 0.331 216 D C -0.928 175.229 176.300 -0.238 0.000 1.331 216 D CA -0.624 53.215 54.000 -0.268 0.000 0.866 216 D CB 0.957 41.458 40.800 -0.499 0.000 1.409 216 D HN -0.260 nan 8.370 nan 0.000 0.486 217 S N -1.006 114.577 115.700 -0.196 0.000 2.521 217 S HA 0.789 5.259 4.470 0.000 0.000 0.295 217 S C -0.776 173.698 174.600 -0.210 0.000 1.098 217 S CA -0.860 57.227 58.200 -0.189 0.000 0.999 217 S CB 1.576 64.696 63.200 -0.134 0.000 1.034 217 S HN 0.593 nan 8.310 nan 0.000 0.483 218 K N 0.446 120.692 120.400 -0.255 0.000 2.499 218 K HA 0.868 5.189 4.320 0.000 0.000 0.284 218 K C -0.569 175.824 176.600 -0.345 0.000 1.039 218 K CA -1.349 54.772 56.287 -0.277 0.000 0.873 218 K CB 0.824 33.149 32.500 -0.292 0.000 1.545 218 K HN 0.669 nan 8.250 nan 0.000 0.402 219 G N -0.221 108.355 108.800 -0.373 0.000 2.690 219 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 219 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 219 G C -1.938 172.700 174.900 -0.437 0.000 1.399 219 G CA -0.572 44.261 45.100 -0.445 0.000 0.890 219 G HN 0.272 nan 8.290 nan 0.000 0.485 220 Y N -0.256 119.726 120.300 -0.530 0.000 2.334 220 Y HA 0.722 5.272 4.550 0.000 0.000 0.328 220 Y C 0.879 176.361 175.900 -0.696 0.000 1.130 220 Y CA -0.902 56.815 58.100 -0.638 0.000 1.163 220 Y CB 2.172 40.081 38.460 -0.917 0.000 1.207 220 Y HN 0.740 nan 8.280 nan 0.000 0.471 221 G N 1.994 110.760 108.800 -0.057 0.000 2.619 221 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 221 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 221 G C -1.426 173.819 174.900 0.575 0.000 1.334 221 G CA -0.955 44.299 45.100 0.257 0.000 0.934 221 G HN 0.548 nan 8.290 nan 0.000 0.476 222 I N 1.322 122.201 120.570 0.515 0.000 2.416 222 I HA 0.428 4.598 4.170 0.000 0.000 0.288 222 I C 0.793 176.992 176.117 0.137 0.000 1.051 222 I CA -0.221 61.261 61.300 0.305 0.000 1.375 222 I CB 1.469 39.583 38.000 0.190 0.000 1.407 222 I HN 0.514 nan 8.210 nan 0.000 0.516 223 A N 5.011 127.799 122.820 -0.054 0.000 2.324 223 A HA 0.847 5.167 4.320 0.000 0.000 0.330 223 A C -0.132 177.298 177.584 -0.256 0.000 1.165 223 A CA -0.392 51.432 52.037 -0.356 0.000 0.813 223 A CB 1.118 19.701 19.000 -0.695 0.000 1.197 223 A HN 0.722 nan 8.150 nan 0.000 0.484 224 T N -0.044 114.344 114.554 -0.277 0.000 2.896 224 T HA 0.784 5.134 4.350 0.000 0.000 0.297 224 T C -3.187 171.374 174.700 -0.232 0.000 1.108 224 T CA -1.918 60.057 62.100 -0.208 0.000 1.004 224 T CB 1.872 70.652 68.868 -0.146 0.000 1.159 224 T HN 0.441 nan 8.240 nan 0.000 0.499 225 P HA 0.221 nan 4.420 nan 0.000 0.272 225 P C -0.607 176.595 177.300 -0.163 0.000 1.223 225 P CA -0.513 62.468 63.100 -0.199 0.000 0.784 225 P CB 0.655 32.255 31.700 -0.167 0.000 0.923 226 K N 0.877 121.181 120.400 -0.160 0.000 2.447 226 K HA 0.270 4.590 4.320 0.000 0.000 0.281 226 K C 1.118 177.664 176.600 -0.090 0.000 1.031 226 K CA 1.028 57.245 56.287 -0.117 0.000 1.019 226 K CB -0.478 31.956 32.500 -0.109 0.000 0.918 226 K HN 0.864 nan 8.250 nan 0.000 0.476 227 G N 1.751 110.508 108.800 -0.072 0.000 2.132 227 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 227 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 227 G C 0.014 174.877 174.900 -0.060 0.000 1.000 227 G CA 0.255 45.321 45.100 -0.057 0.000 0.693 227 G HN 0.571 nan 8.290 nan 0.000 0.515 228 S N -0.189 115.468 115.700 -0.072 0.000 2.562 228 S HA 0.607 5.077 4.470 0.000 0.000 0.275 228 S C 1.763 176.325 174.600 -0.063 0.000 1.281 228 S CA 0.773 58.926 58.200 -0.077 0.000 1.045 228 S CB 1.163 64.303 63.200 -0.100 0.000 0.962 228 S HN 1.438 nan 8.310 nan 0.000 0.503 229 S N 4.300 119.963 115.700 -0.062 0.000 2.603 229 S HA 0.134 4.605 4.470 0.000 0.000 0.220 229 S C 1.287 175.858 174.600 -0.048 0.000 0.967 229 S CA 0.090 58.263 58.200 -0.046 0.000 0.920 229 S CB -0.401 62.775 63.200 -0.040 0.000 0.773 229 S HN 0.716 nan 8.310 nan 0.000 0.529 230 L N 0.488 121.667 121.223 -0.073 0.000 2.408 230 L HA 0.304 4.644 4.340 0.000 0.000 0.215 230 L C 2.743 179.589 176.870 -0.040 0.000 1.081 230 L CA 0.486 55.281 54.840 -0.075 0.000 0.840 230 L CB -0.873 41.087 42.059 -0.164 0.000 1.002 230 L HN 0.469 nan 8.230 nan 0.000 0.468 231 G N 1.087 109.858 108.800 -0.048 0.000 2.586 231 G HA2 -0.432 3.529 3.960 0.000 0.000 0.218 231 G HA3 -0.432 3.529 3.960 0.000 0.000 0.218 231 G C 1.258 176.157 174.900 -0.002 0.000 1.216 231 G CA 1.581 46.663 45.100 -0.031 0.000 0.786 231 G HN 0.393 nan 8.290 nan 0.000 0.583 232 N N 1.190 119.889 118.700 -0.001 0.000 2.036 232 N HA -0.060 4.680 4.740 0.000 0.000 0.195 232 N C 2.414 177.938 175.510 0.024 0.000 1.037 232 N CA 2.361 55.418 53.050 0.011 0.000 0.855 232 N CB -0.554 37.938 38.487 0.008 0.000 1.033 232 N HN 0.315 nan 8.380 nan 0.000 0.423 233 A N -0.041 122.797 122.820 0.031 0.000 1.883 233 A HA -0.094 4.227 4.320 0.000 0.000 0.217 233 A C 2.477 180.099 177.584 0.064 0.000 1.186 233 A CA 1.837 53.906 52.037 0.053 0.000 0.624 233 A CB -1.019 18.026 19.000 0.075 0.000 0.822 233 A HN 0.214 nan 8.150 nan 0.000 0.444 234 V N 0.849 120.803 119.914 0.067 0.000 2.407 234 V HA -0.261 3.859 4.120 0.000 0.000 0.248 234 V C 2.433 178.562 176.094 0.058 0.000 1.055 234 V CA 2.314 64.659 62.300 0.075 0.000 1.049 234 V CB -1.141 30.720 31.823 0.063 0.000 0.662 234 V HN 0.775 nan 8.190 nan 0.000 0.455 235 N N 0.422 119.152 118.700 0.050 0.000 2.084 235 N HA -0.140 4.601 4.740 0.000 0.000 0.190 235 N C 1.665 177.197 175.510 0.038 0.000 1.030 235 N CA 1.634 54.715 53.050 0.053 0.000 0.849 235 N CB -0.291 38.223 38.487 0.045 0.000 1.012 235 N HN 0.444 nan 8.380 nan 0.000 0.423 236 L N -0.383 120.856 121.223 0.026 0.000 2.141 236 L HA -0.032 4.308 4.340 0.000 0.000 0.209 236 L C 2.392 179.255 176.870 -0.013 0.000 1.094 236 L CA 1.018 55.864 54.840 0.011 0.000 0.763 236 L CB -0.612 41.455 42.059 0.013 0.000 0.908 236 L HN 0.248 nan 8.230 nan 0.000 0.437 237 A N -0.157 122.657 122.820 -0.010 0.000 1.898 237 A HA -0.126 4.194 4.320 0.000 0.000 0.216 237 A C 2.342 179.882 177.584 -0.073 0.000 1.181 237 A CA 1.528 53.526 52.037 -0.066 0.000 0.620 237 A CB -0.714 18.278 19.000 -0.014 0.000 0.819 237 A HN 0.171 nan 8.150 nan 0.000 0.442 238 V N 0.248 120.160 119.914 -0.003 0.000 2.343 238 V HA -0.265 3.855 4.120 0.000 0.000 0.247 238 V C 2.577 178.686 176.094 0.026 0.000 1.051 238 V CA 1.986 64.307 62.300 0.036 0.000 1.036 238 V CB -0.770 31.120 31.823 0.113 0.000 0.654 238 V HN 0.566 nan 8.190 nan 0.000 0.451 239 L N -0.258 120.974 121.223 0.016 0.000 2.046 239 L HA -0.211 4.129 4.340 0.000 0.000 0.208 239 L C 2.596 179.454 176.870 -0.020 0.000 1.077 239 L CA 1.998 56.843 54.840 0.008 0.000 0.747 239 L CB -0.663 41.400 42.059 0.007 0.000 0.896 239 L HN 0.318 nan 8.230 nan 0.000 0.432 240 K N 0.743 121.109 120.400 -0.057 0.000 2.032 240 K HA -0.197 4.123 4.320 0.000 0.000 0.209 240 K C 2.165 178.701 176.600 -0.108 0.000 1.048 240 K CA 1.419 57.647 56.287 -0.098 0.000 0.927 240 K CB -0.116 32.278 32.500 -0.176 0.000 0.712 240 K HN 0.209 nan 8.250 nan 0.000 0.441 241 L N 0.882 122.029 121.223 -0.127 0.000 2.046 241 L HA -0.213 4.127 4.340 0.000 0.000 0.208 241 L C 2.424 179.283 176.870 -0.018 0.000 1.077 241 L CA 1.478 56.265 54.840 -0.089 0.000 0.747 241 L CB -0.632 41.378 42.059 -0.081 0.000 0.896 241 L HN 0.361 nan 8.230 nan 0.000 0.432 242 N N 0.386 119.092 118.700 0.010 0.000 2.120 242 N HA -0.209 4.531 4.740 0.000 0.000 0.188 242 N C 1.711 177.233 175.510 0.021 0.000 1.024 242 N CA 1.399 54.472 53.050 0.037 0.000 0.852 242 N CB 0.040 38.559 38.487 0.053 0.000 1.003 242 N HN 0.282 nan 8.380 nan 0.000 0.424 243 E N -0.541 119.662 120.200 0.005 0.000 2.268 243 E HA -0.125 4.226 4.350 0.000 0.000 0.195 243 E C 1.540 178.142 176.600 0.003 0.000 0.995 243 E CA 0.618 57.020 56.400 0.003 0.000 0.836 243 E CB 0.008 29.706 29.700 -0.004 0.000 0.763 243 E HN 0.598 nan 8.360 nan 0.000 0.491 244 Q N -0.957 118.843 119.800 -0.001 0.000 2.424 244 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 244 Q C 1.222 177.233 176.000 0.018 0.000 0.933 244 Q CA 0.525 56.332 55.803 0.007 0.000 0.929 244 Q CB 0.810 29.549 28.738 0.003 0.000 1.037 244 Q HN 0.374 nan 8.270 nan 0.000 0.511 245 G N 0.757 109.570 108.800 0.023 0.000 2.175 245 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 245 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 245 G C 0.617 175.542 174.900 0.043 0.000 0.982 245 G CA 0.256 45.376 45.100 0.034 0.000 0.641 245 G HN 0.342 nan 8.290 nan 0.000 0.527 246 L N 0.691 121.935 121.223 0.034 0.000 2.042 246 L HA 0.038 4.379 4.340 0.000 0.000 0.210 246 L C 2.749 179.646 176.870 0.046 0.000 1.076 246 L CA 2.673 57.532 54.840 0.032 0.000 0.749 246 L CB -0.816 41.252 42.059 0.014 0.000 0.893 246 L HN 0.495 nan 8.230 nan 0.000 0.432 247 L N -0.402 120.861 121.223 0.066 0.000 2.083 247 L HA -0.228 4.113 4.340 0.000 0.000 0.209 247 L C 2.297 179.276 176.870 0.181 0.000 1.083 247 L CA 1.327 56.247 54.840 0.133 0.000 0.752 247 L CB -0.690 41.480 42.059 0.185 0.000 0.899 247 L HN 0.293 nan 8.230 nan 0.000 0.433 248 D N 0.011 120.486 120.400 0.125 0.000 2.194 248 D HA -0.159 4.481 4.640 0.000 0.000 0.204 248 D C 2.085 178.463 176.300 0.131 0.000 0.964 248 D CA 0.856 54.926 54.000 0.118 0.000 0.846 248 D CB 0.066 40.913 40.800 0.078 0.000 0.962 248 D HN 0.290 nan 8.370 nan 0.000 0.490 249 K N 1.125 121.589 120.400 0.107 0.000 2.026 249 K HA -0.106 4.214 4.320 0.000 0.000 0.208 249 K C 2.255 178.938 176.600 0.139 0.000 1.048 249 K CA 0.746 57.092 56.287 0.098 0.000 0.929 249 K CB -0.105 32.434 32.500 0.065 0.000 0.713 249 K HN 0.088 nan 8.250 nan 0.000 0.439 250 L N 0.866 122.188 121.223 0.165 0.000 2.093 250 L HA -0.148 4.193 4.340 0.000 0.000 0.208 250 L C 2.749 179.938 176.870 0.531 0.000 1.085 250 L CA 1.354 56.352 54.840 0.264 0.000 0.755 250 L CB -0.421 41.650 42.059 0.019 0.000 0.904 250 L HN 0.281 nan 8.230 nan 0.000 0.435 251 K N 0.218 120.909 120.400 0.485 0.000 2.097 251 K HA -0.156 4.164 4.320 0.000 0.000 0.205 251 K C 1.925 178.782 176.600 0.428 0.000 1.050 251 K CA 1.194 57.728 56.287 0.413 0.000 0.938 251 K CB 0.092 32.587 32.500 -0.008 0.000 0.718 251 K HN 0.297 nan 8.250 nan 0.000 0.442 252 N N 1.372 120.262 118.700 0.318 0.000 2.058 252 N HA -0.211 4.529 4.740 0.000 0.000 0.191 252 N C 1.641 177.303 175.510 0.252 0.000 1.037 252 N CA 1.223 54.463 53.050 0.317 0.000 0.848 252 N CB -0.274 38.343 38.487 0.217 0.000 1.021 252 N HN 0.272 nan 8.380 nan 0.000 0.422 253 K N -0.002 120.486 120.400 0.146 0.000 2.089 253 K HA -0.171 4.149 4.320 0.000 0.000 0.210 253 K C 1.408 177.875 176.600 -0.221 0.000 1.048 253 K CA 1.547 57.772 56.287 -0.104 0.000 0.926 253 K CB -0.141 32.207 32.500 -0.253 0.000 0.714 253 K HN 0.245 nan 8.250 nan 0.000 0.448 254 W N -1.433 120.021 121.300 0.257 0.000 3.114 254 W HA 0.130 4.790 4.660 0.000 0.000 0.279 254 W C 1.841 178.370 176.519 0.016 0.000 1.277 254 W CA -0.795 56.627 57.345 0.128 0.000 1.630 254 W CB 0.106 29.611 29.460 0.075 0.000 1.087 254 W HN 0.154 nan 8.180 nan 0.000 0.637 255 W N -1.876 119.457 121.300 0.054 0.000 2.644 255 W HA -0.006 4.654 4.660 0.001 0.000 0.279 255 W C 1.119 177.337 176.519 -0.502 0.000 1.164 255 W CA 0.923 58.105 57.345 -0.271 0.000 1.457 255 W CB -0.423 28.622 29.460 -0.691 0.000 1.087 255 W HN -0.090 nan 8.180 nan 0.000 0.573 256 Y N -0.601 119.910 120.300 0.351 0.000 2.526 256 Y HA 0.077 4.627 4.550 0.000 0.000 0.265 256 Y C 1.757 177.722 175.900 0.109 0.000 1.092 256 Y CA -0.068 58.148 58.100 0.194 0.000 1.277 256 Y CB -0.856 37.707 38.460 0.172 0.000 1.228 256 Y HN -0.263 nan 8.280 nan 0.000 0.507 257 D N 0.925 121.442 120.400 0.195 0.000 2.178 257 D HA -0.106 4.534 4.640 0.000 0.000 0.201 257 D C 1.120 177.443 176.300 0.039 0.000 0.980 257 D CA 1.426 55.477 54.000 0.086 0.000 0.842 257 D CB -0.063 40.744 40.800 0.011 0.000 0.948 257 D HN 0.280 nan 8.370 nan 0.000 0.472 258 K N 0.196 120.615 120.400 0.032 0.000 2.410 258 K HA 0.236 4.556 4.320 0.000 0.000 0.200 258 K C 0.790 177.408 176.600 0.030 0.000 1.023 258 K CA -0.270 56.027 56.287 0.017 0.000 1.149 258 K CB 1.056 33.566 32.500 0.018 0.000 0.859 258 K HN -0.036 nan 8.250 nan 0.000 0.514 259 G N 2.400 111.237 108.800 0.061 0.000 2.380 259 G HA2 -0.079 3.881 3.960 0.000 0.000 0.242 259 G HA3 -0.079 3.881 3.960 0.000 0.000 0.242 259 G C 0.045 174.962 174.900 0.028 0.000 1.298 259 G CA -0.260 44.871 45.100 0.052 0.000 0.878 259 G HN 0.404 nan 8.290 nan 0.000 0.542 260 E N 0.722 120.920 120.200 -0.003 0.000 2.939 260 E HA 0.367 4.717 4.350 0.000 0.000 0.215 260 E C -0.238 176.363 176.600 0.002 0.000 1.025 260 E CA -0.637 55.762 56.400 -0.002 0.000 1.259 260 E CB -0.007 29.683 29.700 -0.016 0.000 1.228 260 E HN 0.298 nan 8.360 nan 0.000 0.443 261 c N 0.000 118.611 118.600 0.018 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.523 42.510 0.021 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568