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 2gvx_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPDGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGANGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.098 176.117 -0.031 0.000 1.063 3 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 3 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 4 P HA 0.339 nan 4.420 nan 0.000 0.269 4 P C -0.944 176.366 177.300 0.017 0.000 1.209 4 P CA -0.149 62.953 63.100 0.003 0.000 0.776 4 P CB 1.610 33.318 31.700 0.013 0.000 0.876 5 V N 3.593 123.521 119.914 0.023 0.000 2.709 5 V HA 0.433 4.539 4.120 -0.024 0.000 0.308 5 V C 0.424 176.540 176.094 0.037 0.000 1.062 5 V CA -0.771 61.556 62.300 0.044 0.000 0.901 5 V CB 1.796 33.651 31.823 0.053 0.000 1.003 5 V HN 0.564 nan 8.190 nan 0.000 0.425 6 I N 0.486 121.087 120.570 0.052 0.000 2.648 6 I HA 0.729 4.884 4.170 -0.024 0.000 0.304 6 I C -0.386 175.726 176.117 -0.008 0.000 1.009 6 I CA -0.469 60.854 61.300 0.039 0.000 1.114 6 I CB 2.346 40.401 38.000 0.091 0.000 1.293 6 I HN 0.594 nan 8.210 nan 0.000 0.449 7 E N 4.984 125.174 120.200 -0.017 0.000 3.037 7 E HA 0.352 4.688 4.350 -0.024 0.000 0.220 7 E C -2.368 174.235 176.600 0.005 0.000 1.142 7 E CA -1.630 54.741 56.400 -0.048 0.000 0.888 7 E CB 0.860 30.513 29.700 -0.078 0.000 1.329 7 E HN 0.584 nan 8.360 nan 0.000 0.409 8 P HA 0.091 nan 4.420 nan 0.000 0.274 8 P C -0.384 176.992 177.300 0.126 0.000 1.256 8 P CA -0.702 62.434 63.100 0.060 0.000 0.795 8 P CB 1.011 32.742 31.700 0.052 0.000 1.038 9 L N 1.276 122.567 121.223 0.114 0.000 2.360 9 L HA 0.325 4.651 4.340 -0.024 0.000 0.276 9 L C -0.848 176.146 176.870 0.207 0.000 1.121 9 L CA -0.006 54.934 54.840 0.166 0.000 0.845 9 L CB -0.790 41.336 42.059 0.112 0.000 1.143 9 L HN 0.075 nan 8.230 nan 0.000 0.452 10 F N 3.238 123.230 119.950 0.069 0.000 2.410 10 F HA 0.476 4.988 4.527 -0.025 0.000 0.349 10 F C 0.671 176.695 175.800 0.373 0.000 1.117 10 F CA -0.339 57.783 58.000 0.203 0.000 1.104 10 F CB 1.564 40.579 39.000 0.024 0.000 1.122 10 F HN 0.420 nan 8.300 nan 0.000 0.483 11 T N 3.611 118.441 114.554 0.460 0.000 2.771 11 T HA 0.242 4.578 4.350 -0.024 0.000 0.281 11 T C -0.288 174.567 174.700 0.259 0.000 0.982 11 T CA -0.876 61.413 62.100 0.314 0.000 0.978 11 T CB 1.170 70.109 68.868 0.118 0.000 0.930 11 T HN 0.301 nan 8.240 nan 0.000 0.447 12 K N 2.500 122.913 120.400 0.023 0.000 2.448 12 K HA 0.190 4.496 4.320 -0.024 0.000 0.278 12 K C 0.366 176.850 176.600 -0.193 0.000 1.009 12 K CA 0.264 56.301 56.287 -0.417 0.000 0.995 12 K CB 0.106 32.292 32.500 -0.523 0.000 0.917 12 K HN 0.335 nan 8.250 nan 0.000 0.481 13 V N 1.850 121.647 119.914 -0.195 0.000 2.854 13 V HA 0.180 4.285 4.120 -0.024 0.000 0.236 13 V C 0.604 176.684 176.094 -0.023 0.000 1.157 13 V CA 0.893 63.180 62.300 -0.022 0.000 1.187 13 V CB 0.690 32.589 31.823 0.126 0.000 0.949 13 V HN 0.895 nan 8.190 nan 0.000 0.488 14 T N -0.661 113.855 114.554 -0.064 0.000 2.821 14 T HA 0.530 4.866 4.350 -0.024 0.000 0.306 14 T C -1.769 172.871 174.700 -0.100 0.000 1.313 14 T CA -0.489 61.585 62.100 -0.044 0.000 1.012 14 T CB 2.200 71.090 68.868 0.036 0.000 1.298 14 T HN 0.387 nan 8.240 nan 0.000 0.502 15 E N 0.618 120.775 120.200 -0.072 0.000 2.410 15 E HA 0.426 4.762 4.350 -0.024 0.000 0.269 15 E C -1.204 175.379 176.600 -0.029 0.000 0.937 15 E CA -0.980 55.378 56.400 -0.069 0.000 0.793 15 E CB 1.229 30.879 29.700 -0.083 0.000 1.314 15 E HN 0.734 nan 8.360 nan 0.000 0.447 16 D N 0.795 121.186 120.400 -0.015 0.000 2.705 16 D HA -0.168 4.458 4.640 -0.024 0.000 0.240 16 D C -0.947 175.353 176.300 0.001 0.000 1.137 16 D CA 0.759 54.758 54.000 -0.003 0.000 0.677 16 D CB -0.995 39.801 40.800 -0.008 0.000 1.049 16 D HN 0.195 nan 8.370 nan 0.000 0.427 17 I N 0.716 121.294 120.570 0.014 0.000 2.428 17 I HA 0.222 4.377 4.170 -0.024 0.000 0.279 17 I C -2.191 173.941 176.117 0.025 0.000 1.040 17 I CA -1.830 59.480 61.300 0.015 0.000 1.171 17 I CB 1.307 39.322 38.000 0.025 0.000 1.312 17 I HN -0.284 nan 8.210 nan 0.000 0.470 18 P HA 0.078 nan 4.420 nan 0.000 0.255 18 P C 0.959 178.240 177.300 -0.032 0.000 1.173 18 P CA 0.645 63.737 63.100 -0.013 0.000 0.780 18 P CB 0.297 31.983 31.700 -0.023 0.000 0.758 19 G N 3.248 112.000 108.800 -0.080 0.000 2.160 19 G HA2 -0.199 3.747 3.960 -0.024 0.000 0.251 19 G HA3 -0.199 3.747 3.960 -0.024 0.000 0.251 19 G C 0.470 175.426 174.900 0.093 0.000 1.008 19 G CA -0.191 44.776 45.100 -0.222 0.000 0.724 19 G HN 0.832 nan 8.290 nan 0.000 0.514 20 A N -0.754 122.186 122.820 0.200 0.000 2.610 20 A HA 0.381 4.686 4.320 -0.024 0.000 0.250 20 A C 0.616 178.377 177.584 0.296 0.000 0.978 20 A CA 2.300 54.468 52.037 0.218 0.000 0.827 20 A CB 0.043 19.166 19.000 0.205 0.000 0.867 20 A HN 1.982 nan 8.150 nan 0.000 0.495 21 E N 1.073 121.376 120.200 0.172 0.000 2.435 21 E HA 0.502 4.837 4.350 -0.024 0.000 0.277 21 E C 0.240 176.883 176.600 0.073 0.000 1.106 21 E CA 0.470 56.966 56.400 0.160 0.000 0.868 21 E CB 0.322 30.143 29.700 0.202 0.000 1.454 21 E HN 2.047 nan 8.360 nan 0.000 0.452 22 G N 2.030 110.872 108.800 0.070 0.000 2.393 22 G HA2 -0.177 3.769 3.960 -0.024 0.000 0.299 22 G HA3 -0.177 3.769 3.960 -0.024 0.000 0.299 22 G C -2.256 172.615 174.900 -0.048 0.000 0.990 22 G CA 0.253 45.364 45.100 0.018 0.000 1.118 22 G HN 0.387 nan 8.290 nan 0.000 0.513 23 P HA 0.496 nan 4.420 nan 0.000 0.271 23 P C -0.082 177.089 177.300 -0.214 0.000 1.216 23 P CA -0.037 63.031 63.100 -0.053 0.000 0.771 23 P CB 2.222 34.117 31.700 0.325 0.000 0.864 24 V N 4.280 123.971 119.914 -0.371 0.000 3.204 24 V HA 0.550 4.655 4.120 -0.024 0.000 0.298 24 V C -1.801 174.188 176.094 -0.174 0.000 1.328 24 V CA -0.757 61.282 62.300 -0.434 0.000 1.035 24 V CB 2.040 33.688 31.823 -0.292 0.000 1.095 24 V HN 0.267 nan 8.190 nan 0.000 0.442 25 F N 3.630 123.696 119.950 0.194 0.000 2.482 25 F HA 0.607 5.119 4.527 -0.026 0.000 0.331 25 F C 0.265 176.219 175.800 0.258 0.000 1.115 25 F CA -0.478 57.700 58.000 0.297 0.000 0.955 25 F CB 1.691 40.861 39.000 0.283 0.000 1.136 25 F HN 0.791 nan 8.300 nan 0.000 0.452 26 D N 1.439 122.105 120.400 0.444 0.000 2.478 26 D HA 0.174 4.799 4.640 -0.024 0.000 0.274 26 D C 0.509 176.964 176.300 0.258 0.000 1.234 26 D CA -0.432 53.748 54.000 0.300 0.000 1.069 26 D CB 0.547 41.512 40.800 0.275 0.000 1.113 26 D HN 0.441 nan 8.370 nan 0.000 0.571 27 K N -1.165 119.340 120.400 0.175 0.000 2.439 27 K HA 0.040 4.346 4.320 -0.024 0.000 0.197 27 K C 0.891 177.564 176.600 0.122 0.000 1.041 27 K CA 0.511 56.873 56.287 0.126 0.000 0.970 27 K CB -0.091 32.456 32.500 0.078 0.000 0.773 27 K HN 0.282 nan 8.250 nan 0.000 0.479 28 N N -0.338 118.452 118.700 0.150 0.000 2.299 28 N HA 0.024 4.749 4.740 -0.024 0.000 0.187 28 N C 0.861 176.459 175.510 0.146 0.000 1.099 28 N CA 0.885 54.011 53.050 0.127 0.000 0.867 28 N CB 1.376 39.935 38.487 0.120 0.000 0.974 28 N HN 0.320 nan 8.380 nan 0.000 0.477 29 G N 0.831 109.758 108.800 0.213 0.000 2.157 29 G HA2 -0.203 3.742 3.960 -0.024 0.000 0.239 29 G HA3 -0.203 3.742 3.960 -0.024 0.000 0.239 29 G C -0.454 174.671 174.900 0.376 0.000 0.982 29 G CA -0.262 44.993 45.100 0.259 0.000 0.650 29 G HN 0.220 nan 8.290 nan 0.000 0.527 30 D N -0.268 120.305 120.400 0.288 0.000 2.341 30 D HA 0.476 5.101 4.640 -0.024 0.000 0.245 30 D C -0.117 176.205 176.300 0.037 0.000 1.106 30 D CA 0.089 54.158 54.000 0.116 0.000 0.905 30 D CB 0.942 41.733 40.800 -0.015 0.000 1.202 30 D HN 0.045 nan 8.370 nan 0.000 0.426 31 F N 2.703 122.373 119.950 -0.467 0.000 2.420 31 F HA 0.349 4.860 4.527 -0.026 0.000 0.342 31 F C -1.135 174.221 175.800 -0.740 0.000 1.113 31 F CA -0.650 56.869 58.000 -0.800 0.000 1.059 31 F CB 0.458 38.947 39.000 -0.852 0.000 1.128 31 F HN 0.162 nan 8.300 nan 0.000 0.475 32 Y N 5.908 125.564 120.300 -1.073 0.000 2.576 32 Y HA 0.702 5.237 4.550 -0.024 0.000 0.346 32 Y C -0.191 175.128 175.900 -0.968 0.000 1.018 32 Y CA -1.332 56.288 58.100 -0.799 0.000 1.050 32 Y CB 1.730 39.942 38.460 -0.413 0.000 1.280 32 Y HN 0.576 nan 8.280 nan 0.000 0.474 33 I N -0.719 119.596 120.570 -0.425 0.000 3.195 33 I HA 0.913 5.069 4.170 -0.024 0.000 0.313 33 I C -1.375 174.658 176.117 -0.139 0.000 1.237 33 I CA -1.564 59.557 61.300 -0.297 0.000 0.963 33 I CB 2.350 40.200 38.000 -0.251 0.000 1.278 33 I HN 0.389 nan 8.210 nan 0.000 0.460 34 V N -0.118 119.748 119.914 -0.079 0.000 2.769 34 V HA 0.942 5.048 4.120 -0.024 0.000 0.312 34 V C -0.041 176.039 176.094 -0.022 0.000 1.061 34 V CA -0.462 61.804 62.300 -0.055 0.000 0.931 34 V CB 1.451 33.240 31.823 -0.056 0.000 1.010 34 V HN 1.101 nan 8.190 nan 0.000 0.433 35 A N 4.252 127.052 122.820 -0.033 0.000 2.923 35 A HA 0.689 4.995 4.320 -0.024 0.000 0.343 35 A C -1.259 176.301 177.584 -0.040 0.000 1.199 35 A CA -1.378 50.645 52.037 -0.023 0.000 0.878 35 A CB 0.383 19.366 19.000 -0.028 0.000 1.104 35 A HN 0.767 nan 8.150 nan 0.000 0.483 36 P HA -0.170 nan 4.420 nan 0.000 0.220 36 P C 0.558 177.820 177.300 -0.063 0.000 1.148 36 P CA 1.263 64.334 63.100 -0.049 0.000 0.803 36 P CB 0.385 32.073 31.700 -0.021 0.000 0.782 37 E N -0.583 119.582 120.200 -0.058 0.000 2.444 37 E HA 0.115 4.451 4.350 -0.024 0.000 0.191 37 E C 0.046 176.614 176.600 -0.052 0.000 1.041 37 E CA -0.350 56.014 56.400 -0.061 0.000 0.883 37 E CB 0.236 29.895 29.700 -0.068 0.000 1.024 37 E HN 0.036 nan 8.360 nan 0.000 0.470 38 V N 2.056 121.939 119.914 -0.052 0.000 2.655 38 V HA 0.027 4.132 4.120 -0.024 0.000 0.300 38 V C 0.327 176.391 176.094 -0.050 0.000 1.044 38 V CA 0.585 62.858 62.300 -0.045 0.000 1.095 38 V CB 0.891 32.687 31.823 -0.045 0.000 0.952 38 V HN 0.154 nan 8.190 nan 0.000 0.485 39 E N 2.727 122.902 120.200 -0.042 0.000 2.343 39 E HA 0.650 4.986 4.350 -0.024 0.000 0.270 39 E C -1.613 174.965 176.600 -0.036 0.000 0.895 39 E CA -0.784 55.590 56.400 -0.043 0.000 0.767 39 E CB 2.767 32.444 29.700 -0.038 0.000 1.248 39 E HN 0.386 nan 8.360 nan 0.000 0.440 40 V N 2.745 122.636 119.914 -0.038 0.000 2.376 40 V HA 0.205 4.311 4.120 -0.024 0.000 0.287 40 V C -0.107 175.967 176.094 -0.032 0.000 1.015 40 V CA -0.542 61.738 62.300 -0.034 0.000 0.834 40 V CB 0.708 32.509 31.823 -0.037 0.000 1.001 40 V HN 0.862 nan 8.190 nan 0.000 0.428 41 N N 4.046 122.731 118.700 -0.025 0.000 2.735 41 N HA -0.238 4.488 4.740 -0.024 0.000 0.248 41 N C 1.145 176.642 175.510 -0.021 0.000 1.083 41 N CA 0.504 53.541 53.050 -0.022 0.000 0.703 41 N CB -0.743 37.729 38.487 -0.025 0.000 1.005 41 N HN 1.331 nan 8.380 nan 0.000 0.550 42 G N -1.185 107.603 108.800 -0.020 0.000 2.205 42 G HA2 -0.370 3.575 3.960 -0.024 0.000 0.261 42 G HA3 -0.370 3.575 3.960 -0.024 0.000 0.261 42 G C 0.198 175.083 174.900 -0.024 0.000 0.980 42 G CA 1.010 46.100 45.100 -0.017 0.000 0.632 42 G HN 0.358 nan 8.290 nan 0.000 0.533 43 K N 1.200 121.580 120.400 -0.034 0.000 2.118 43 K HA 0.594 4.900 4.320 -0.024 0.000 0.267 43 K C -2.358 174.207 176.600 -0.059 0.000 0.991 43 K CA -2.250 54.010 56.287 -0.045 0.000 0.916 43 K CB 0.936 33.405 32.500 -0.053 0.000 1.041 43 K HN -0.021 nan 8.250 nan 0.000 0.455 44 P HA 0.005 nan 4.420 nan 0.000 0.261 44 P C -1.114 176.137 177.300 -0.081 0.000 1.183 44 P CA 0.333 63.373 63.100 -0.099 0.000 0.761 44 P CB 0.687 32.307 31.700 -0.133 0.000 0.785 45 A N 3.741 126.513 122.820 -0.080 0.000 2.897 45 A HA 0.498 4.804 4.320 -0.024 0.000 0.230 45 A C 0.795 178.331 177.584 -0.081 0.000 0.896 45 A CA -0.195 51.797 52.037 -0.074 0.000 1.114 45 A CB -0.323 18.642 19.000 -0.059 0.000 1.230 45 A HN 0.558 nan 8.150 nan 0.000 0.481 46 G N 0.200 108.942 108.800 -0.096 0.000 2.562 46 G HA2 0.397 4.343 3.960 -0.024 0.000 0.233 46 G HA3 0.397 4.343 3.960 -0.024 0.000 0.233 46 G C -0.133 174.703 174.900 -0.106 0.000 1.266 46 G CA 0.204 45.246 45.100 -0.097 0.000 0.852 46 G HN 0.593 nan 8.290 nan 0.000 0.581 47 E N -0.390 119.755 120.200 -0.092 0.000 2.369 47 E HA 0.514 4.850 4.350 -0.024 0.000 0.270 47 E C -0.895 175.650 176.600 -0.090 0.000 0.909 47 E CA -0.789 55.556 56.400 -0.092 0.000 0.775 47 E CB 2.551 32.211 29.700 -0.066 0.000 1.270 47 E HN 0.335 nan 8.360 nan 0.000 0.445 48 I N 2.351 122.867 120.570 -0.090 0.000 2.389 48 I HA 0.265 4.420 4.170 -0.024 0.000 0.288 48 I C -1.263 174.836 176.117 -0.029 0.000 0.999 48 I CA -0.741 60.514 61.300 -0.076 0.000 1.129 48 I CB 0.754 38.691 38.000 -0.106 0.000 1.288 48 I HN 0.143 nan 8.210 nan 0.000 0.444 49 L N 6.241 127.450 121.223 -0.023 0.000 2.342 49 L HA 0.579 4.904 4.340 -0.024 0.000 0.271 49 L C -0.018 176.834 176.870 -0.030 0.000 1.008 49 L CA -0.551 54.275 54.840 -0.024 0.000 0.818 49 L CB 1.462 43.483 42.059 -0.064 0.000 1.296 49 L HN 0.507 nan 8.230 nan 0.000 0.427 50 R N 2.293 122.737 120.500 -0.093 0.000 2.407 50 R HA 0.708 5.034 4.340 -0.024 0.000 0.303 50 R C -1.281 174.860 176.300 -0.264 0.000 0.981 50 R CA -0.568 55.317 56.100 -0.359 0.000 0.905 50 R CB 0.946 31.054 30.300 -0.319 0.000 1.099 50 R HN 0.495 nan 8.270 nan 0.000 0.459 51 I N 3.240 123.630 120.570 -0.301 0.000 2.433 51 I HA 0.168 4.324 4.170 -0.024 0.000 0.292 51 I C -0.362 175.736 176.117 -0.032 0.000 1.001 51 I CA -0.674 60.569 61.300 -0.095 0.000 1.119 51 I CB 1.646 39.675 38.000 0.049 0.000 1.289 51 I HN 0.697 nan 8.210 nan 0.000 0.438 52 D N 6.664 127.062 120.400 -0.003 0.000 2.365 52 D HA 0.155 4.781 4.640 -0.024 0.000 0.237 52 D C 1.131 177.467 176.300 0.059 0.000 1.190 52 D CA -0.220 53.789 54.000 0.015 0.000 0.867 52 D CB 1.076 41.880 40.800 0.007 0.000 1.050 52 D HN 0.450 nan 8.370 nan 0.000 0.491 53 L N 3.420 124.693 121.223 0.084 0.000 2.261 53 L HA -0.163 4.162 4.340 -0.024 0.000 0.216 53 L C 2.242 179.166 176.870 0.090 0.000 1.114 53 L CA 0.990 55.899 54.840 0.115 0.000 0.777 53 L CB -0.071 42.069 42.059 0.134 0.000 0.910 53 L HN 0.319 nan 8.230 nan 0.000 0.440 54 K N -0.883 119.555 120.400 0.063 0.000 2.243 54 K HA -0.039 4.267 4.320 -0.024 0.000 0.201 54 K C 1.888 178.509 176.600 0.036 0.000 1.051 54 K CA 1.565 57.881 56.287 0.048 0.000 0.970 54 K CB 0.163 32.686 32.500 0.039 0.000 0.755 54 K HN 0.401 nan 8.250 nan 0.000 0.465 55 T N -4.500 110.073 114.554 0.031 0.000 2.959 55 T HA 0.204 4.539 4.350 -0.024 0.000 0.254 55 T C 1.416 176.126 174.700 0.017 0.000 1.003 55 T CA 0.489 62.600 62.100 0.019 0.000 0.950 55 T CB 0.854 69.730 68.868 0.013 0.000 1.090 55 T HN 0.234 nan 8.240 nan 0.000 0.503 56 G N 1.935 110.752 108.800 0.029 0.000 2.184 56 G HA2 -0.269 3.676 3.960 -0.024 0.000 0.264 56 G HA3 -0.269 3.676 3.960 -0.024 0.000 0.264 56 G C 0.005 174.913 174.900 0.013 0.000 0.975 56 G CA 0.295 45.411 45.100 0.028 0.000 0.642 56 G HN 0.689 nan 8.290 nan 0.000 0.536 57 K N 0.750 121.153 120.400 0.006 0.000 2.382 57 K HA 0.358 4.664 4.320 -0.024 0.000 0.275 57 K C 0.482 177.075 176.600 -0.012 0.000 1.009 57 K CA 0.204 56.488 56.287 -0.004 0.000 0.970 57 K CB 0.556 33.053 32.500 -0.005 0.000 0.934 57 K HN 0.258 nan 8.250 nan 0.000 0.479 58 K N 1.430 121.819 120.400 -0.018 0.000 2.130 58 K HA 0.251 4.557 4.320 -0.024 0.000 0.268 58 K C -0.621 175.961 176.600 -0.031 0.000 0.983 58 K CA -0.432 55.837 56.287 -0.030 0.000 0.893 58 K CB 1.696 34.180 32.500 -0.027 0.000 1.066 58 K HN 0.377 nan 8.250 nan 0.000 0.450 59 T N 1.528 116.057 114.554 -0.041 0.000 2.906 59 T HA 0.160 4.496 4.350 -0.024 0.000 0.302 59 T C -0.568 174.119 174.700 -0.023 0.000 1.002 59 T CA -0.672 61.411 62.100 -0.029 0.000 0.988 59 T CB 1.013 69.863 68.868 -0.030 0.000 0.972 59 T HN 0.177 nan 8.240 nan 0.000 0.447 60 V N 5.960 125.863 119.914 -0.017 0.000 2.415 60 V HA 0.144 4.249 4.120 -0.024 0.000 0.267 60 V C 1.594 177.687 176.094 -0.002 0.000 1.042 60 V CA 0.094 62.385 62.300 -0.016 0.000 1.000 60 V CB -0.275 31.535 31.823 -0.023 0.000 1.015 60 V HN 0.900 nan 8.190 nan 0.000 0.478 61 I N 1.902 122.480 120.570 0.013 0.000 3.228 61 I HA 0.309 4.464 4.170 -0.024 0.000 0.279 61 I C 0.742 176.864 176.117 0.009 0.000 1.221 61 I CA 0.494 61.810 61.300 0.028 0.000 1.458 61 I CB 0.464 38.509 38.000 0.075 0.000 1.105 61 I HN 0.592 nan 8.210 nan 0.000 0.445 62 C N 1.529 120.815 119.300 -0.023 0.000 2.811 62 C HA 0.468 4.913 4.460 -0.024 0.000 0.352 62 C C -0.675 174.249 174.990 -0.109 0.000 1.098 62 C CA -0.761 58.223 59.018 -0.057 0.000 1.295 62 C CB 1.426 29.114 27.740 -0.087 0.000 1.758 62 C HN 0.435 nan 8.230 nan 0.000 0.488 63 K N 6.323 126.657 120.400 -0.110 0.000 2.679 63 K HA 0.369 4.675 4.320 -0.024 0.000 0.188 63 K C -2.221 174.266 176.600 -0.190 0.000 1.055 63 K CA -1.038 55.172 56.287 -0.128 0.000 1.006 63 K CB 0.901 33.361 32.500 -0.067 0.000 1.317 63 K HN 0.663 nan 8.250 nan 0.000 0.584 64 P HA -0.053 nan 4.420 nan 0.000 0.265 64 P C -1.053 176.087 177.300 -0.267 0.000 1.187 64 P CA 0.305 62.989 63.100 -0.693 0.000 0.766 64 P CB 0.822 31.937 31.700 -0.975 0.000 0.820 65 E N 0.964 121.147 120.200 -0.028 0.000 2.422 65 E HA 0.454 4.790 4.350 -0.024 0.000 0.289 65 E C -1.970 174.785 176.600 0.258 0.000 0.985 65 E CA -0.998 55.463 56.400 0.102 0.000 0.812 65 E CB 0.681 30.415 29.700 0.057 0.000 1.226 65 E HN 0.043 nan 8.360 nan 0.000 0.419 66 V N 3.608 123.647 119.914 0.208 0.000 2.443 66 V HA 0.445 4.550 4.120 -0.024 0.000 0.293 66 V C -0.127 176.087 176.094 0.201 0.000 1.021 66 V CA -0.969 61.446 62.300 0.190 0.000 0.848 66 V CB 1.128 33.047 31.823 0.159 0.000 0.998 66 V HN 0.853 nan 8.190 nan 0.000 0.424 67 N N 4.044 122.825 118.700 0.135 0.000 2.725 67 N HA -0.228 4.498 4.740 -0.024 0.000 0.249 67 N C 1.168 176.723 175.510 0.075 0.000 1.103 67 N CA 1.510 54.638 53.050 0.130 0.000 0.707 67 N CB -1.113 37.491 38.487 0.195 0.000 1.043 67 N HN 1.542 nan 8.380 nan 0.000 0.553 68 G N -1.790 107.014 108.800 0.007 0.000 2.234 68 G HA2 -0.356 3.589 3.960 -0.024 0.000 0.235 68 G HA3 -0.356 3.589 3.960 -0.024 0.000 0.235 68 G C -0.148 174.616 174.900 -0.226 0.000 0.997 68 G CA 0.257 45.271 45.100 -0.144 0.000 0.623 68 G HN 0.412 nan 8.290 nan 0.000 0.514 69 Y N 2.139 122.436 120.300 -0.005 0.000 2.436 69 Y HA 0.499 5.034 4.550 -0.024 0.000 0.343 69 Y C 1.408 177.288 175.900 -0.033 0.000 1.008 69 Y CA 0.171 58.259 58.100 -0.020 0.000 1.241 69 Y CB 1.093 39.544 38.460 -0.016 0.000 1.153 69 Y HN 0.328 nan 8.280 nan 0.000 0.521 70 G N 1.716 110.543 108.800 0.045 0.000 2.539 70 G HA2 0.450 4.395 3.960 -0.024 0.000 0.258 70 G HA3 0.450 4.395 3.960 -0.024 0.000 0.258 70 G C 0.249 175.126 174.900 -0.039 0.000 1.202 70 G CA -0.262 44.828 45.100 -0.017 0.000 0.851 70 G HN 0.834 nan 8.290 nan 0.000 0.556 71 G N -1.180 107.563 108.800 -0.095 0.000 2.488 71 G HA2 0.523 4.468 3.960 -0.024 0.000 0.318 71 G HA3 0.523 4.468 3.960 -0.024 0.000 0.318 71 G C -0.319 174.501 174.900 -0.132 0.000 1.188 71 G CA -0.770 44.257 45.100 -0.122 0.000 0.944 71 G HN 0.578 nan 8.290 nan 0.000 0.495 72 I N 1.985 122.478 120.570 -0.128 0.000 2.905 72 I HA 0.205 4.360 4.170 -0.024 0.000 0.297 72 I C -2.233 173.834 176.117 -0.083 0.000 1.358 72 I CA -1.607 59.623 61.300 -0.115 0.000 0.975 72 I CB 1.860 39.773 38.000 -0.146 0.000 1.857 72 I HN 0.217 nan 8.210 nan 0.000 0.612 73 P HA 0.040 nan 4.420 nan 0.000 0.266 73 P C 0.337 177.609 177.300 -0.048 0.000 1.215 73 P CA 0.350 63.396 63.100 -0.091 0.000 0.763 73 P CB 1.884 33.508 31.700 -0.126 0.000 0.806 74 A N 3.559 126.364 122.820 -0.026 0.000 2.141 74 A HA 0.529 4.834 4.320 -0.024 0.000 0.201 74 A C 0.960 178.557 177.584 0.021 0.000 1.344 74 A CA 0.665 52.712 52.037 0.016 0.000 0.971 74 A CB 0.164 19.190 19.000 0.043 0.000 1.035 74 A HN 0.586 nan 8.150 nan 0.000 0.480 75 G N -1.395 107.402 108.800 -0.004 0.000 2.659 75 G HA2 0.512 4.457 3.960 -0.024 0.000 0.296 75 G HA3 0.512 4.457 3.960 -0.024 0.000 0.296 75 G C -1.105 173.785 174.900 -0.016 0.000 1.369 75 G CA -0.268 44.834 45.100 0.003 0.000 0.937 75 G HN 0.417 nan 8.290 nan 0.000 0.485 76 C N 0.066 119.360 119.300 -0.010 0.000 3.090 76 C HA 0.889 5.335 4.460 -0.024 0.000 0.305 76 C C -0.936 174.079 174.990 0.041 0.000 1.292 76 C CA -1.004 58.009 59.018 -0.008 0.000 1.482 76 C CB 2.082 29.783 27.740 -0.064 0.000 1.897 76 C HN 0.704 nan 8.230 nan 0.000 0.469 77 Q N 0.360 120.228 119.800 0.113 0.000 2.309 77 Q HA 0.360 4.685 4.340 -0.024 0.000 0.273 77 Q C -1.229 175.008 176.000 0.395 0.000 1.040 77 Q CA -0.171 55.782 55.803 0.250 0.000 0.834 77 Q CB 2.180 30.994 28.738 0.127 0.000 1.345 77 Q HN 0.953 nan 8.270 nan 0.000 0.414 78 C N 2.069 121.624 119.300 0.424 0.000 2.330 78 C HA 0.386 4.832 4.460 -0.024 0.000 0.344 78 C C 0.434 175.696 174.990 0.454 0.000 1.273 78 C CA -0.141 59.098 59.018 0.369 0.000 1.879 78 C CB 0.332 28.222 27.740 0.250 0.000 2.376 78 C HN 0.789 nan 8.230 nan 0.000 0.534 79 D N 2.138 122.799 120.400 0.436 0.000 2.371 79 D HA 0.181 4.807 4.640 -0.024 0.000 0.242 79 D C 1.058 177.323 176.300 -0.059 0.000 1.218 79 D CA -0.012 54.123 54.000 0.226 0.000 0.945 79 D CB 0.626 41.706 40.800 0.466 0.000 1.137 79 D HN 0.709 nan 8.370 nan 0.000 0.464 80 R N 0.313 120.614 120.500 -0.332 0.000 2.121 80 R HA 0.019 4.344 4.340 -0.024 0.000 0.206 80 R C 0.643 176.812 176.300 -0.219 0.000 1.094 80 R CA 0.216 56.036 56.100 -0.466 0.000 1.055 80 R CB 0.073 29.690 30.300 -1.139 0.000 0.964 80 R HN 0.371 nan 8.270 nan 0.000 0.473 81 D N 0.722 121.038 120.400 -0.139 0.000 2.392 81 D HA 0.079 4.704 4.640 -0.024 0.000 0.228 81 D C -0.301 176.016 176.300 0.029 0.000 1.003 81 D CA 0.851 54.829 54.000 -0.036 0.000 0.917 81 D CB 0.691 41.495 40.800 0.007 0.000 0.890 81 D HN 0.323 nan 8.370 nan 0.000 0.532 82 A N 0.036 122.881 122.820 0.042 0.000 2.594 82 A HA 0.263 4.569 4.320 -0.024 0.000 0.296 82 A C -0.804 176.820 177.584 0.067 0.000 1.061 82 A CA -0.787 51.287 52.037 0.062 0.000 0.689 82 A CB 0.701 19.751 19.000 0.084 0.000 1.280 82 A HN 0.007 nan 8.150 nan 0.000 0.406 83 N N 1.705 120.438 118.700 0.055 0.000 2.819 83 N HA 0.149 4.874 4.740 -0.024 0.000 0.284 83 N C -0.233 175.302 175.510 0.041 0.000 1.196 83 N CA 0.201 53.286 53.050 0.058 0.000 1.114 83 N CB 0.000 38.523 38.487 0.059 0.000 1.437 83 N HN 0.691 nan 8.380 nan 0.000 0.518 84 Q N 1.785 121.621 119.800 0.061 0.000 2.421 84 Q HA 0.467 4.793 4.340 -0.024 0.000 0.280 84 Q C -1.366 174.660 176.000 0.044 0.000 1.085 84 Q CA -0.972 54.835 55.803 0.006 0.000 0.807 84 Q CB 1.588 30.315 28.738 -0.018 0.000 1.405 84 Q HN 0.205 nan 8.270 nan 0.000 0.419 85 L N 1.706 122.884 121.223 -0.075 0.000 2.307 85 L HA 0.530 4.855 4.340 -0.024 0.000 0.284 85 L C -1.003 175.822 176.870 -0.076 0.000 1.023 85 L CA -0.771 54.051 54.840 -0.028 0.000 0.810 85 L CB 0.866 42.810 42.059 -0.191 0.000 1.231 85 L HN 0.588 nan 8.230 nan 0.000 0.423 86 F N 2.515 122.484 119.950 0.032 0.000 2.405 86 F HA 0.399 4.914 4.527 -0.020 0.000 0.355 86 F C 0.112 175.862 175.800 -0.083 0.000 1.121 86 F CA -0.459 57.528 58.000 -0.022 0.000 1.112 86 F CB 1.607 40.594 39.000 -0.022 0.000 1.126 86 F HN 0.017 nan 8.300 nan 0.000 0.481 87 V N 3.950 123.851 119.914 -0.021 0.000 2.409 87 V HA 0.623 4.728 4.120 -0.024 0.000 0.291 87 V C 0.043 176.096 176.094 -0.070 0.000 1.020 87 V CA -1.154 61.111 62.300 -0.058 0.000 0.848 87 V CB 1.344 33.098 31.823 -0.115 0.000 0.990 87 V HN 0.847 nan 8.190 nan 0.000 0.430 88 A N 3.619 126.404 122.820 -0.058 0.000 2.409 88 A HA 0.503 4.809 4.320 -0.024 0.000 0.267 88 A C -0.135 177.407 177.584 -0.070 0.000 1.127 88 A CA -0.062 51.933 52.037 -0.070 0.000 0.795 88 A CB 0.167 19.135 19.000 -0.054 0.000 1.061 88 A HN 0.817 nan 8.150 nan 0.000 0.502 89 D N 3.133 123.485 120.400 -0.080 0.000 2.593 89 D HA 0.270 4.895 4.640 -0.024 0.000 0.251 89 D C 0.799 177.073 176.300 -0.044 0.000 1.140 89 D CA -0.528 53.428 54.000 -0.074 0.000 0.855 89 D CB 1.101 41.838 40.800 -0.105 0.000 1.267 89 D HN 0.375 nan 8.370 nan 0.000 0.532 90 M N 2.452 122.048 119.600 -0.008 0.000 2.446 90 M HA -0.084 4.381 4.480 -0.024 0.000 0.263 90 M C 1.305 177.663 176.300 0.096 0.000 1.066 90 M CA 1.095 56.440 55.300 0.075 0.000 1.087 90 M CB -0.258 32.439 32.600 0.163 0.000 1.406 90 M HN 0.317 nan 8.290 nan 0.000 0.459 91 R N -0.902 119.593 120.500 -0.008 0.000 2.310 91 R HA 0.310 4.635 4.340 -0.024 0.000 0.199 91 R C 1.722 178.002 176.300 -0.034 0.000 0.891 91 R CA 0.464 56.553 56.100 -0.018 0.000 1.060 91 R CB 0.132 30.381 30.300 -0.086 0.000 1.188 91 R HN 0.354 nan 8.270 nan 0.000 0.607 92 L N -0.278 120.914 121.223 -0.053 0.000 2.693 92 L HA 0.289 4.614 4.340 -0.024 0.000 0.235 92 L C 1.101 177.923 176.870 -0.079 0.000 1.127 92 L CA 0.362 55.169 54.840 -0.055 0.000 0.914 92 L CB 0.355 42.387 42.059 -0.044 0.000 1.193 92 L HN 0.313 nan 8.230 nan 0.000 0.502 93 G N 1.207 109.949 108.800 -0.095 0.000 2.596 93 G HA2 -0.306 3.639 3.960 -0.024 0.000 0.258 93 G HA3 -0.306 3.639 3.960 -0.024 0.000 0.258 93 G C -0.743 174.059 174.900 -0.162 0.000 1.207 93 G CA -0.009 45.001 45.100 -0.149 0.000 0.954 93 G HN 0.019 nan 8.290 nan 0.000 0.551 94 L N 1.290 122.393 121.223 -0.200 0.000 2.307 94 L HA 0.852 5.178 4.340 -0.024 0.000 0.284 94 L C -0.100 176.671 176.870 -0.166 0.000 1.023 94 L CA -0.649 54.074 54.840 -0.195 0.000 0.810 94 L CB 1.238 43.124 42.059 -0.288 0.000 1.231 94 L HN 0.636 nan 8.230 nan 0.000 0.423 95 L N 4.970 126.110 121.223 -0.138 0.000 2.323 95 L HA 0.746 5.072 4.340 -0.024 0.000 0.265 95 L C -1.068 175.657 176.870 -0.243 0.000 1.012 95 L CA -1.206 53.563 54.840 -0.118 0.000 0.820 95 L CB 2.184 44.200 42.059 -0.073 0.000 1.334 95 L HN 0.231 nan 8.230 nan 0.000 0.427 96 V N 1.972 121.724 119.914 -0.269 0.000 2.407 96 V HA 0.448 4.554 4.120 -0.024 0.000 0.291 96 V C -0.306 175.662 176.094 -0.211 0.000 1.018 96 V CA -0.614 61.393 62.300 -0.489 0.000 0.842 96 V CB 1.951 33.429 31.823 -0.576 0.000 0.996 96 V HN 0.424 nan 8.190 nan 0.000 0.426 97 V N 4.727 124.521 119.914 -0.200 0.000 2.417 97 V HA 0.468 4.573 4.120 -0.024 0.000 0.291 97 V C -0.186 175.841 176.094 -0.112 0.000 1.024 97 V CA -0.729 61.512 62.300 -0.098 0.000 0.861 97 V CB 1.783 33.529 31.823 -0.127 0.000 0.985 97 V HN 0.802 nan 8.190 nan 0.000 0.436 98 Q N 1.687 121.453 119.800 -0.056 0.000 2.260 98 Q HA 0.263 4.588 4.340 -0.024 0.000 0.238 98 Q C 1.459 177.436 176.000 -0.039 0.000 0.948 98 Q CA 0.119 55.895 55.803 -0.046 0.000 0.895 98 Q CB 1.256 29.982 28.738 -0.020 0.000 1.218 98 Q HN 0.970 nan 8.270 nan 0.000 0.470 99 T N -2.315 112.228 114.554 -0.019 0.000 2.929 99 T HA -0.166 4.169 4.350 -0.024 0.000 0.271 99 T C 0.830 175.563 174.700 0.055 0.000 1.085 99 T CA 1.448 63.567 62.100 0.032 0.000 1.125 99 T CB -0.099 68.820 68.868 0.085 0.000 0.874 99 T HN 0.611 nan 8.240 nan 0.000 0.494 100 D N 1.002 121.422 120.400 0.033 0.000 2.349 100 D HA 0.205 4.830 4.640 -0.024 0.000 0.224 100 D C 1.687 178.008 176.300 0.035 0.000 1.029 100 D CA 0.658 54.678 54.000 0.034 0.000 0.879 100 D CB -0.749 40.065 40.800 0.023 0.000 0.906 100 D HN 0.605 nan 8.370 nan 0.000 0.528 101 G N -0.063 108.758 108.800 0.034 0.000 2.194 101 G HA2 -0.249 3.697 3.960 -0.024 0.000 0.236 101 G HA3 -0.249 3.697 3.960 -0.024 0.000 0.236 101 G C 0.476 175.430 174.900 0.089 0.000 0.987 101 G CA 0.352 45.479 45.100 0.046 0.000 0.635 101 G HN 0.768 nan 8.290 nan 0.000 0.520 102 T N -0.378 114.217 114.554 0.069 0.000 2.904 102 T HA 0.718 5.054 4.350 -0.024 0.000 0.290 102 T C -0.073 174.704 174.700 0.129 0.000 1.018 102 T CA 0.245 62.389 62.100 0.074 0.000 1.075 102 T CB 1.862 70.725 68.868 -0.009 0.000 0.986 102 T HN 1.603 nan 8.240 nan 0.000 0.523 103 F N -1.524 118.380 119.950 -0.076 0.000 2.715 103 F HA 0.904 5.416 4.527 -0.025 0.000 0.318 103 F C -1.373 174.370 175.800 -0.095 0.000 1.141 103 F CA -1.254 56.685 58.000 -0.102 0.000 0.950 103 F CB 1.450 40.385 39.000 -0.108 0.000 1.374 103 F HN 0.470 nan 8.300 nan 0.000 0.477 104 E N 0.600 120.712 120.200 -0.147 0.000 2.366 104 E HA 0.208 4.543 4.350 -0.024 0.000 0.278 104 E C -1.841 174.756 176.600 -0.005 0.000 0.923 104 E CA -0.717 55.542 56.400 -0.235 0.000 0.761 104 E CB 2.481 32.076 29.700 -0.175 0.000 1.231 104 E HN 0.824 nan 8.360 nan 0.000 0.443 105 E N 2.646 122.832 120.200 -0.025 0.000 2.229 105 E HA 0.224 4.560 4.350 -0.024 0.000 0.283 105 E C 0.619 177.176 176.600 -0.072 0.000 1.030 105 E CA -0.145 56.259 56.400 0.005 0.000 0.836 105 E CB 0.660 30.375 29.700 0.024 0.000 1.068 105 E HN 0.491 nan 8.360 nan 0.000 0.401 106 I N 2.925 123.419 120.570 -0.126 0.000 2.333 106 I HA 0.013 4.168 4.170 -0.024 0.000 0.246 106 I C 0.696 176.732 176.117 -0.135 0.000 1.106 106 I CA 0.589 61.785 61.300 -0.174 0.000 1.411 106 I CB 0.158 37.940 38.000 -0.364 0.000 1.082 106 I HN 0.454 nan 8.210 nan 0.000 0.420 107 A N 0.019 122.754 122.820 -0.142 0.000 2.513 107 A HA 0.429 4.735 4.320 -0.024 0.000 0.296 107 A C 0.112 177.638 177.584 -0.097 0.000 1.052 107 A CA -0.633 51.343 52.037 -0.102 0.000 0.714 107 A CB 1.219 20.154 19.000 -0.108 0.000 1.279 107 A HN 0.030 nan 8.150 nan 0.000 0.397 108 K N 0.417 120.780 120.400 -0.063 0.000 2.352 108 K HA 0.182 4.488 4.320 -0.024 0.000 0.194 108 K C -0.020 176.554 176.600 -0.043 0.000 1.038 108 K CA 0.807 57.060 56.287 -0.058 0.000 1.023 108 K CB 0.356 32.828 32.500 -0.046 0.000 0.840 108 K HN 0.600 nan 8.250 nan 0.000 0.519 109 K N 1.169 121.551 120.400 -0.029 0.000 2.532 109 K HA 0.093 4.399 4.320 -0.024 0.000 0.265 109 K C -1.400 175.210 176.600 0.018 0.000 0.948 109 K CA -0.783 55.503 56.287 -0.001 0.000 0.842 109 K CB 1.964 34.466 32.500 0.004 0.000 1.392 109 K HN -0.043 nan 8.250 nan 0.000 0.436 110 D N -0.463 119.975 120.400 0.062 0.000 2.478 110 D HA 0.019 4.644 4.640 -0.024 0.000 0.274 110 D C 1.030 177.374 176.300 0.072 0.000 1.234 110 D CA -0.374 53.688 54.000 0.102 0.000 1.069 110 D CB 0.236 41.169 40.800 0.221 0.000 1.113 110 D HN 0.376 nan 8.370 nan 0.000 0.571 111 S N -1.458 114.288 115.700 0.076 0.000 2.442 111 S HA -0.158 4.298 4.470 -0.024 0.000 0.236 111 S C 1.046 175.665 174.600 0.031 0.000 1.007 111 S CA 0.645 58.872 58.200 0.046 0.000 0.965 111 S CB -0.435 62.786 63.200 0.035 0.000 0.773 111 S HN 0.479 nan 8.310 nan 0.000 0.504 112 E N 0.811 121.031 120.200 0.034 0.000 2.444 112 E HA 0.256 4.592 4.350 -0.024 0.000 0.191 112 E C 1.287 177.898 176.600 0.019 0.000 1.041 112 E CA 0.418 56.831 56.400 0.020 0.000 0.883 112 E CB -0.054 29.655 29.700 0.014 0.000 1.024 112 E HN 0.687 nan 8.360 nan 0.000 0.470 113 G N 2.756 111.570 108.800 0.024 0.000 2.162 113 G HA2 -0.345 3.600 3.960 -0.024 0.000 0.260 113 G HA3 -0.345 3.600 3.960 -0.024 0.000 0.260 113 G C 0.346 175.256 174.900 0.017 0.000 0.976 113 G CA 0.613 45.723 45.100 0.017 0.000 0.655 113 G HN 0.365 nan 8.290 nan 0.000 0.533 114 R N -0.369 120.148 120.500 0.028 0.000 2.457 114 R HA 0.720 5.045 4.340 -0.024 0.000 0.284 114 R C 0.165 176.487 176.300 0.036 0.000 1.024 114 R CA -1.039 55.077 56.100 0.026 0.000 1.025 114 R CB 1.048 31.365 30.300 0.028 0.000 1.063 114 R HN 0.093 nan 8.270 nan 0.000 0.493 115 R N 1.379 121.890 120.500 0.018 0.000 2.537 115 R HA -0.073 4.253 4.340 -0.024 0.000 0.281 115 R C 0.343 176.666 176.300 0.038 0.000 0.988 115 R CA 0.075 56.181 56.100 0.010 0.000 1.077 115 R CB 0.079 30.373 30.300 -0.011 0.000 0.932 115 R HN 0.545 nan 8.270 nan 0.000 0.409 116 M N 2.196 121.801 119.600 0.009 0.000 2.250 116 M HA -0.003 4.462 4.480 -0.024 0.000 0.325 116 M C -0.325 175.980 176.300 0.007 0.000 1.084 116 M CA 1.057 56.347 55.300 -0.016 0.000 1.161 116 M CB 0.608 33.133 32.600 -0.126 0.000 1.481 116 M HN 0.490 nan 8.290 nan 0.000 0.449 117 Q N 1.449 121.276 119.800 0.045 0.000 2.248 117 Q HA 0.616 4.942 4.340 -0.024 0.000 0.263 117 Q C -0.169 175.830 176.000 -0.000 0.000 1.007 117 Q CA -0.697 55.154 55.803 0.080 0.000 0.877 117 Q CB 1.463 30.332 28.738 0.219 0.000 1.315 117 Q HN 0.973 nan 8.270 nan 0.000 0.454 118 G N 0.330 109.150 108.800 0.034 0.000 2.380 118 G HA2 0.224 4.170 3.960 -0.024 0.000 0.242 118 G HA3 0.224 4.170 3.960 -0.024 0.000 0.242 118 G C -0.448 174.443 174.900 -0.016 0.000 1.298 118 G CA -0.237 44.874 45.100 0.019 0.000 0.878 118 G HN 0.564 nan 8.290 nan 0.000 0.542 119 C N 2.107 121.375 119.300 -0.053 0.000 2.399 119 C HA 0.485 4.930 4.460 -0.024 0.000 0.348 119 C C 1.435 176.392 174.990 -0.055 0.000 1.183 119 C CA -0.752 58.224 59.018 -0.069 0.000 2.023 119 C CB 1.934 29.608 27.740 -0.109 0.000 2.361 119 C HN 0.945 nan 8.230 nan 0.000 0.521 120 N N 0.081 118.742 118.700 -0.064 0.000 2.612 120 N HA 0.074 4.799 4.740 -0.024 0.000 0.224 120 N C -0.522 174.981 175.510 -0.012 0.000 1.051 120 N CA 0.655 53.683 53.050 -0.036 0.000 0.889 120 N CB 0.548 38.992 38.487 -0.072 0.000 1.449 120 N HN 0.818 nan 8.380 nan 0.000 0.442 121 D N -0.534 119.852 120.400 -0.023 0.000 2.596 121 D HA 0.472 5.098 4.640 -0.024 0.000 0.262 121 D C -1.086 175.200 176.300 -0.023 0.000 1.210 121 D CA -0.268 53.728 54.000 -0.005 0.000 0.873 121 D CB 2.297 43.109 40.800 0.021 0.000 1.408 121 D HN 0.357 nan 8.370 nan 0.000 0.441 122 C N -0.212 119.076 119.300 -0.021 0.000 3.318 122 C HA 1.048 5.494 4.460 -0.024 0.000 0.322 122 C C -1.317 173.652 174.990 -0.034 0.000 1.398 122 C CA -0.818 58.167 59.018 -0.054 0.000 1.339 122 C CB 0.819 28.477 27.740 -0.136 0.000 1.668 122 C HN 0.742 nan 8.230 nan 0.000 0.462 123 A N 0.746 123.539 122.820 -0.045 0.000 2.465 123 A HA 0.731 5.037 4.320 -0.024 0.000 0.292 123 A C -1.316 176.304 177.584 0.060 0.000 1.041 123 A CA -0.182 51.878 52.037 0.038 0.000 0.718 123 A CB 0.517 19.571 19.000 0.089 0.000 1.266 123 A HN 0.787 nan 8.150 nan 0.000 0.403 124 F N 2.020 122.040 119.950 0.116 0.000 2.429 124 F HA 0.405 4.916 4.527 -0.027 0.000 0.348 124 F C 0.908 176.740 175.800 0.052 0.000 1.109 124 F CA 0.088 58.094 58.000 0.010 0.000 1.232 124 F CB 1.204 40.172 39.000 -0.053 0.000 1.157 124 F HN 0.728 nan 8.300 nan 0.000 0.564 125 D N 0.797 121.369 120.400 0.287 0.000 2.387 125 D HA 0.118 4.744 4.640 -0.024 0.000 0.255 125 D C 0.262 176.654 176.300 0.152 0.000 1.081 125 D CA -0.448 53.730 54.000 0.297 0.000 0.994 125 D CB 0.284 41.295 40.800 0.352 0.000 1.127 125 D HN 0.368 nan 8.370 nan 0.000 0.513 126 Y N -0.489 119.991 120.300 0.300 0.000 2.569 126 Y HA -0.029 4.510 4.550 -0.018 0.000 0.293 126 Y C 1.729 177.648 175.900 0.032 0.000 1.144 126 Y CA 0.603 58.737 58.100 0.057 0.000 1.321 126 Y CB -0.335 38.062 38.460 -0.105 0.000 0.982 126 Y HN 0.460 nan 8.280 nan 0.000 0.558 127 E N -1.038 119.251 120.200 0.148 0.000 2.478 127 E HA 0.094 4.429 4.350 -0.024 0.000 0.194 127 E C 1.879 178.424 176.600 -0.092 0.000 1.045 127 E CA 0.766 57.205 56.400 0.065 0.000 0.868 127 E CB -0.004 29.750 29.700 0.090 0.000 0.885 127 E HN 0.484 nan 8.360 nan 0.000 0.505 128 G N 1.549 110.105 108.800 -0.407 0.000 2.176 128 G HA2 -0.201 3.745 3.960 -0.024 0.000 0.232 128 G HA3 -0.201 3.745 3.960 -0.024 0.000 0.232 128 G C 0.182 174.933 174.900 -0.248 0.000 0.986 128 G CA -0.228 44.480 45.100 -0.653 0.000 0.643 128 G HN 0.137 nan 8.290 nan 0.000 0.522 129 N N 0.253 118.870 118.700 -0.139 0.000 2.514 129 N HA 0.462 5.187 4.740 -0.024 0.000 0.277 129 N C -0.459 174.930 175.510 -0.202 0.000 1.126 129 N CA -0.139 52.780 53.050 -0.218 0.000 0.978 129 N CB 1.970 40.274 38.487 -0.305 0.000 1.106 129 N HN 0.289 nan 8.380 nan 0.000 0.461 130 L N 3.115 124.115 121.223 -0.372 0.000 2.265 130 L HA 0.433 4.759 4.340 -0.024 0.000 0.289 130 L C -1.366 175.211 176.870 -0.489 0.000 1.033 130 L CA -0.618 53.931 54.840 -0.484 0.000 0.814 130 L CB 0.361 42.028 42.059 -0.654 0.000 1.203 130 L HN 0.423 nan 8.230 nan 0.000 0.423 131 W N 6.637 127.828 121.300 -0.181 0.000 2.361 131 W HA 0.643 5.322 4.660 0.031 0.000 0.309 131 W C -0.469 175.972 176.519 -0.130 0.000 1.122 131 W CA -0.256 57.012 57.345 -0.129 0.000 1.208 131 W CB 0.758 30.136 29.460 -0.136 0.000 1.246 131 W HN 0.285 nan 8.180 nan 0.000 0.490 132 I N 2.793 123.414 120.570 0.085 0.000 2.569 132 I HA 0.460 4.615 4.170 -0.024 0.000 0.296 132 I C 0.277 176.422 176.117 0.048 0.000 1.028 132 I CA -1.113 60.207 61.300 0.032 0.000 1.082 132 I CB 2.135 40.127 38.000 -0.012 0.000 1.264 132 I HN 0.316 nan 8.210 nan 0.000 0.429 133 T N 1.498 116.042 114.554 -0.016 0.000 2.867 133 T HA 0.797 5.133 4.350 -0.024 0.000 0.282 133 T C -0.262 174.411 174.700 -0.046 0.000 1.000 133 T CA -0.782 61.272 62.100 -0.078 0.000 1.042 133 T CB 1.795 70.581 68.868 -0.136 0.000 0.973 133 T HN 0.750 nan 8.240 nan 0.000 0.465 134 A N 4.054 126.848 122.820 -0.044 0.000 3.082 134 A HA 0.571 4.876 4.320 -0.024 0.000 0.328 134 A C -1.828 175.683 177.584 -0.123 0.000 1.089 134 A CA -1.409 50.627 52.037 -0.003 0.000 0.802 134 A CB 0.860 20.025 19.000 0.275 0.000 1.138 134 A HN 0.674 nan 8.150 nan 0.000 0.474 135 P HA 0.050 nan 4.420 nan 0.000 0.231 135 P C 0.797 177.863 177.300 -0.389 0.000 1.168 135 P CA 1.085 63.815 63.100 -0.616 0.000 0.779 135 P CB 0.336 31.136 31.700 -1.500 0.000 0.844 136 A N 0.313 123.039 122.820 -0.156 0.000 2.246 136 A HA 0.594 4.899 4.320 -0.024 0.000 0.291 136 A C 0.968 178.674 177.584 0.203 0.000 1.103 136 A CA -0.046 52.004 52.037 0.020 0.000 0.844 136 A CB -0.264 18.785 19.000 0.082 0.000 1.136 136 A HN 0.193 nan 8.150 nan 0.000 0.500 137 G N -1.072 107.851 108.800 0.205 0.000 2.509 137 G HA2 0.467 4.413 3.960 -0.024 0.000 0.269 137 G HA3 0.467 4.413 3.960 -0.024 0.000 0.269 137 G C -0.229 174.707 174.900 0.058 0.000 1.416 137 G CA -0.569 44.599 45.100 0.113 0.000 1.052 137 G HN 0.814 nan 8.290 nan 0.000 0.542 138 E N -0.795 119.402 120.200 -0.004 0.000 2.467 138 E HA 0.179 4.515 4.350 -0.024 0.000 0.264 138 E C 0.878 177.481 176.600 0.004 0.000 1.020 138 E CA -0.150 56.248 56.400 -0.003 0.000 0.945 138 E CB 0.840 30.518 29.700 -0.036 0.000 0.942 138 E HN 0.395 nan 8.360 nan 0.000 0.449 139 V N 0.156 120.059 119.914 -0.018 0.000 3.319 139 V HA 0.354 4.459 4.120 -0.024 0.000 0.303 139 V C 0.510 176.551 176.094 -0.088 0.000 1.094 139 V CA -0.548 61.730 62.300 -0.036 0.000 1.106 139 V CB 0.582 32.367 31.823 -0.064 0.000 1.099 139 V HN 0.756 nan 8.190 nan 0.000 0.476 140 A N 2.604 125.344 122.820 -0.133 0.000 2.507 140 A HA 0.364 4.670 4.320 -0.024 0.000 0.235 140 A C -0.631 176.707 177.584 -0.410 0.000 1.070 140 A CA -0.209 51.633 52.037 -0.325 0.000 0.768 140 A CB -0.638 18.129 19.000 -0.390 0.000 1.011 140 A HN 0.951 nan 8.150 nan 0.000 0.502 141 P HA 0.124 nan 4.420 nan 0.000 0.249 141 P C 0.423 177.567 177.300 -0.260 0.000 1.241 141 P CA 0.797 63.452 63.100 -0.741 0.000 0.781 141 P CB -0.322 31.023 31.700 -0.592 0.000 1.088 142 A N 0.778 123.499 122.820 -0.164 0.000 2.466 142 A HA 0.069 4.375 4.320 -0.024 0.000 0.238 142 A C 0.181 177.761 177.584 -0.006 0.000 1.074 142 A CA -0.067 51.930 52.037 -0.066 0.000 0.774 142 A CB -0.434 18.531 19.000 -0.057 0.000 1.015 142 A HN 0.071 nan 8.150 nan 0.000 0.498 143 D N -0.282 120.129 120.400 0.019 0.000 2.455 143 D HA 0.133 4.759 4.640 -0.024 0.000 0.241 143 D C -0.328 176.040 176.300 0.113 0.000 1.138 143 D CA 0.536 54.577 54.000 0.069 0.000 0.877 143 D CB 0.125 40.951 40.800 0.042 0.000 1.187 143 D HN 0.378 nan 8.370 nan 0.000 0.451 144 Y N 3.317 123.629 120.300 0.020 0.000 2.544 144 Y HA 0.287 4.822 4.550 -0.025 0.000 0.330 144 Y C 0.142 176.074 175.900 0.054 0.000 1.136 144 Y CA -0.030 58.091 58.100 0.034 0.000 1.417 144 Y CB 0.020 38.506 38.460 0.044 0.000 1.229 144 Y HN 0.374 nan 8.280 nan 0.000 0.532 145 T N 5.158 119.477 114.554 -0.393 0.000 2.894 145 T HA 0.805 5.141 4.350 -0.024 0.000 0.309 145 T C -1.169 173.386 174.700 -0.241 0.000 1.208 145 T CA -1.364 60.568 62.100 -0.279 0.000 1.016 145 T CB 1.966 70.786 68.868 -0.079 0.000 1.192 145 T HN 0.774 nan 8.240 nan 0.000 0.491 146 R N -0.129 120.358 120.500 -0.022 0.000 2.744 146 R HA 0.692 5.018 4.340 -0.024 0.000 0.279 146 R C -0.144 176.172 176.300 0.027 0.000 0.977 146 R CA -0.957 55.168 56.100 0.041 0.000 0.906 146 R CB 1.479 31.821 30.300 0.071 0.000 1.197 146 R HN 0.681 nan 8.270 nan 0.000 0.463 147 S N 1.947 117.398 115.700 -0.414 0.000 2.815 147 S HA 0.058 4.514 4.470 -0.024 0.000 0.254 147 S C 0.933 175.445 174.600 -0.147 0.000 1.197 147 S CA -0.521 57.178 58.200 -0.834 0.000 1.216 147 S CB -0.013 62.419 63.200 -1.280 0.000 0.871 147 S HN 0.575 nan 8.310 nan 0.000 0.473 148 M N 1.122 120.757 119.600 0.059 0.000 2.319 148 M HA 0.022 4.488 4.480 -0.024 0.000 0.265 148 M C 1.864 178.158 176.300 -0.009 0.000 1.068 148 M CA 1.514 56.836 55.300 0.036 0.000 1.118 148 M CB -0.766 31.793 32.600 -0.068 0.000 1.395 148 M HN 0.592 nan 8.290 nan 0.000 0.435 149 Q N -1.043 118.753 119.800 -0.007 0.000 2.471 149 Q HA 0.102 4.427 4.340 -0.024 0.000 0.241 149 Q C -0.088 175.922 176.000 0.017 0.000 0.886 149 Q CA 0.170 55.980 55.803 0.012 0.000 0.953 149 Q CB 0.899 29.656 28.738 0.032 0.000 1.108 149 Q HN 0.258 nan 8.270 nan 0.000 0.575 150 E N 1.602 121.814 120.200 0.019 0.000 2.191 150 E HA 0.245 4.581 4.350 -0.024 0.000 0.274 150 E C -0.841 175.713 176.600 -0.076 0.000 0.948 150 E CA -0.405 56.037 56.400 0.070 0.000 0.802 150 E CB 1.385 31.258 29.700 0.289 0.000 1.137 150 E HN 0.034 nan 8.360 nan 0.000 0.397 151 K N 2.476 122.870 120.400 -0.011 0.000 2.121 151 K HA 0.120 4.425 4.320 -0.024 0.000 0.235 151 K C 0.095 176.707 176.600 0.021 0.000 1.200 151 K CA -0.023 56.227 56.287 -0.062 0.000 1.115 151 K CB -0.535 31.930 32.500 -0.058 0.000 1.474 151 K HN 0.398 nan 8.250 nan 0.000 0.295 152 F N -2.089 117.863 119.950 0.003 0.000 2.729 152 F HA 0.335 4.848 4.527 -0.023 0.000 0.315 152 F C 0.688 176.487 175.800 -0.002 0.000 1.102 152 F CA -1.186 56.809 58.000 -0.009 0.000 1.204 152 F CB -0.133 38.858 39.000 -0.016 0.000 1.052 152 F HN 0.065 nan 8.300 nan 0.000 0.551 153 G N 1.111 109.814 108.800 -0.162 0.000 2.441 153 G HA2 0.442 4.388 3.960 -0.024 0.000 0.243 153 G HA3 0.442 4.388 3.960 -0.024 0.000 0.243 153 G C -0.510 174.420 174.900 0.050 0.000 1.281 153 G CA -0.016 45.023 45.100 -0.100 0.000 0.854 153 G HN 0.318 nan 8.290 nan 0.000 0.560 154 S N -0.063 115.638 115.700 0.002 0.000 2.709 154 S HA 0.707 5.163 4.470 -0.024 0.000 0.302 154 S C -0.699 173.806 174.600 -0.158 0.000 1.127 154 S CA -0.659 57.504 58.200 -0.061 0.000 0.905 154 S CB 1.569 64.654 63.200 -0.191 0.000 1.151 154 S HN 0.430 nan 8.310 nan 0.000 0.510 155 I N 1.429 121.847 120.570 -0.252 0.000 2.545 155 I HA 0.507 4.662 4.170 -0.024 0.000 0.292 155 I C -1.326 174.634 176.117 -0.263 0.000 1.040 155 I CA -0.578 60.601 61.300 -0.202 0.000 1.068 155 I CB 1.238 39.103 38.000 -0.224 0.000 1.251 155 I HN 0.642 nan 8.210 nan 0.000 0.424 156 Y N 3.176 123.443 120.300 -0.055 0.000 2.633 156 Y HA 0.591 5.126 4.550 -0.024 0.000 0.339 156 Y C -0.098 175.732 175.900 -0.117 0.000 1.045 156 Y CA -0.654 57.407 58.100 -0.066 0.000 1.098 156 Y CB 2.111 40.531 38.460 -0.066 0.000 1.296 156 Y HN 0.583 nan 8.280 nan 0.000 0.494 157 C N 2.699 121.977 119.300 -0.038 0.000 2.432 157 C HA 0.557 5.003 4.460 -0.024 0.000 0.334 157 C C -1.458 173.396 174.990 -0.228 0.000 1.155 157 C CA -0.867 57.886 59.018 -0.441 0.000 1.335 157 C CB -1.138 26.052 27.740 -0.918 0.000 1.964 157 C HN 0.655 nan 8.230 nan 0.000 0.444 158 F N 6.780 126.501 119.950 -0.381 0.000 2.350 158 F HA 0.496 5.008 4.527 -0.026 0.000 0.365 158 F C 0.911 176.543 175.800 -0.280 0.000 1.122 158 F CA -0.218 57.631 58.000 -0.252 0.000 1.139 158 F CB 0.996 39.876 39.000 -0.201 0.000 1.220 158 F HN 0.749 nan 8.300 nan 0.000 0.499 159 T N 0.817 115.003 114.554 -0.613 0.000 2.828 159 T HA 0.149 4.484 4.350 -0.024 0.000 0.290 159 T C 1.503 175.836 174.700 -0.611 0.000 1.019 159 T CA 0.078 61.862 62.100 -0.527 0.000 1.031 159 T CB 1.045 69.705 68.868 -0.346 0.000 1.001 159 T HN 0.689 nan 8.240 nan 0.000 0.531 160 T N -1.421 112.918 114.554 -0.357 0.000 2.929 160 T HA -0.138 4.198 4.350 -0.024 0.000 0.271 160 T C 1.135 175.698 174.700 -0.228 0.000 1.085 160 T CA 1.205 63.153 62.100 -0.253 0.000 1.125 160 T CB -0.556 68.230 68.868 -0.137 0.000 0.874 160 T HN 0.837 nan 8.240 nan 0.000 0.494 161 D N 0.803 121.062 120.400 -0.235 0.000 2.336 161 D HA 0.228 4.853 4.640 -0.024 0.000 0.228 161 D C 1.470 177.660 176.300 -0.183 0.000 1.120 161 D CA 0.355 54.259 54.000 -0.159 0.000 0.839 161 D CB -0.614 40.121 40.800 -0.107 0.000 0.932 161 D HN 0.595 nan 8.370 nan 0.000 0.509 162 G N 0.515 109.097 108.800 -0.364 0.000 2.143 162 G HA2 -0.287 3.658 3.960 -0.024 0.000 0.249 162 G HA3 -0.287 3.658 3.960 -0.024 0.000 0.249 162 G C -0.020 174.800 174.900 -0.133 0.000 0.981 162 G CA -0.148 44.772 45.100 -0.300 0.000 0.665 162 G HN 0.457 nan 8.290 nan 0.000 0.528 163 Q N -0.736 118.934 119.800 -0.217 0.000 2.243 163 Q HA 0.612 4.938 4.340 -0.024 0.000 0.252 163 Q C 0.087 176.128 176.000 0.068 0.000 0.909 163 Q CA -0.576 55.203 55.803 -0.041 0.000 0.922 163 Q CB 1.291 29.988 28.738 -0.069 0.000 1.215 163 Q HN 0.247 nan 8.270 nan 0.000 0.427 164 M N 4.622 124.334 119.600 0.187 0.000 2.289 164 M HA 0.345 4.811 4.480 -0.024 0.000 0.354 164 M C -1.604 174.800 176.300 0.174 0.000 1.210 164 M CA -0.001 55.437 55.300 0.230 0.000 1.174 164 M CB 0.016 32.704 32.600 0.147 0.000 1.297 164 M HN 0.459 nan 8.290 nan 0.000 0.423 165 I N 3.145 123.790 120.570 0.125 0.000 2.321 165 I HA 0.278 4.434 4.170 -0.024 0.000 0.291 165 I C 0.168 176.332 176.117 0.079 0.000 0.998 165 I CA -0.620 60.725 61.300 0.076 0.000 1.227 165 I CB 1.401 39.387 38.000 -0.022 0.000 1.368 165 I HN 0.563 nan 8.210 nan 0.000 0.466 166 Q N 5.118 124.913 119.800 -0.007 0.000 2.293 166 Q HA 0.153 4.479 4.340 -0.024 0.000 0.263 166 Q C 0.637 176.526 176.000 -0.185 0.000 1.002 166 Q CA -0.303 55.306 55.803 -0.324 0.000 0.910 166 Q CB 1.353 29.851 28.738 -0.400 0.000 1.185 166 Q HN 0.756 nan 8.270 nan 0.000 0.401 167 V N 0.010 119.817 119.914 -0.179 0.000 3.644 167 V HA 0.350 4.455 4.120 -0.024 0.000 0.267 167 V C 0.116 176.144 176.094 -0.110 0.000 1.277 167 V CA 0.352 62.592 62.300 -0.100 0.000 1.096 167 V CB 0.527 32.336 31.823 -0.024 0.000 0.828 167 V HN 0.694 nan 8.190 nan 0.000 0.446 168 D N -2.109 118.219 120.400 -0.120 0.000 2.755 168 D HA 0.552 5.177 4.640 -0.024 0.000 0.277 168 D C -0.863 175.440 176.300 0.006 0.000 1.261 168 D CA 0.427 54.414 54.000 -0.021 0.000 0.759 168 D CB 2.011 42.864 40.800 0.089 0.000 1.279 168 D HN 0.142 nan 8.370 nan 0.000 0.420 169 T N -0.669 113.914 114.554 0.049 0.000 2.645 169 T HA 0.646 4.982 4.350 -0.024 0.000 0.300 169 T C -1.095 173.593 174.700 -0.020 0.000 1.210 169 T CA 0.963 63.099 62.100 0.061 0.000 1.034 169 T CB 0.531 69.389 68.868 -0.015 0.000 1.537 169 T HN 1.415 nan 8.240 nan 0.000 0.492 170 A N 0.231 123.039 122.820 -0.020 0.000 3.009 170 A HA -0.054 4.252 4.320 -0.024 0.000 0.264 170 A C -0.300 177.126 177.584 -0.264 0.000 1.408 170 A CA 0.713 52.676 52.037 -0.124 0.000 0.789 170 A CB -2.717 16.173 19.000 -0.184 0.000 1.040 170 A HN 0.574 nan 8.150 nan 0.000 0.576 171 F N -0.454 119.403 119.950 -0.156 0.000 2.397 171 F HA 0.525 5.031 4.527 -0.036 0.000 0.331 171 F C 1.048 176.754 175.800 -0.158 0.000 1.090 171 F CA 0.004 57.899 58.000 -0.176 0.000 1.065 171 F CB 1.349 40.245 39.000 -0.173 0.000 1.184 171 F HN 0.336 nan 8.300 nan 0.000 0.499 172 Q N 3.679 123.543 119.800 0.107 0.000 2.673 172 Q HA 0.225 4.550 4.340 -0.024 0.000 0.224 172 Q C -1.179 174.927 176.000 0.176 0.000 1.226 172 Q CA -0.510 55.327 55.803 0.057 0.000 1.019 172 Q CB -0.176 28.601 28.738 0.066 0.000 1.312 172 Q HN 0.680 nan 8.270 nan 0.000 0.566 173 F N 2.895 122.790 119.950 -0.092 0.000 2.535 173 F HA -0.159 4.353 4.527 -0.026 0.000 0.386 173 F C -2.358 173.424 175.800 -0.029 0.000 1.115 173 F CA -0.421 57.527 58.000 -0.086 0.000 1.261 173 F CB -0.183 38.762 39.000 -0.093 0.000 1.785 173 F HN 0.416 nan 8.300 nan 0.000 0.793 174 P HA 0.128 nan 4.420 nan 0.000 0.276 174 P C -0.145 177.064 177.300 -0.151 0.000 1.235 174 P CA 0.255 63.251 63.100 -0.175 0.000 0.772 174 P CB 1.885 33.333 31.700 -0.421 0.000 0.871 175 D N 2.511 122.915 120.400 0.006 0.000 3.066 175 D HA 0.150 4.775 4.640 -0.024 0.000 0.225 175 D C 0.803 177.117 176.300 0.024 0.000 1.397 175 D CA 0.151 54.191 54.000 0.067 0.000 1.344 175 D CB 0.060 40.995 40.800 0.225 0.000 0.934 175 D HN 0.363 nan 8.370 nan 0.000 0.202 176 G N 0.824 109.655 108.800 0.051 0.000 2.614 176 G HA2 0.420 4.366 3.960 -0.024 0.000 0.239 176 G HA3 0.420 4.366 3.960 -0.024 0.000 0.239 176 G C -0.235 174.648 174.900 -0.028 0.000 1.240 176 G CA 0.001 45.116 45.100 0.024 0.000 0.842 176 G HN 0.429 nan 8.290 nan 0.000 0.584 177 I N -0.179 120.368 120.570 -0.039 0.000 2.841 177 I HA 0.675 4.830 4.170 -0.024 0.000 0.298 177 I C -0.763 175.308 176.117 -0.076 0.000 1.304 177 I CA -0.826 60.428 61.300 -0.075 0.000 1.019 177 I CB 2.074 40.042 38.000 -0.053 0.000 1.282 177 I HN 0.882 nan 8.210 nan 0.000 0.432 178 A N 5.299 128.041 122.820 -0.130 0.000 2.604 178 A HA 0.754 5.059 4.320 -0.024 0.000 0.295 178 A C -2.051 175.470 177.584 -0.104 0.000 1.067 178 A CA -0.508 51.477 52.037 -0.086 0.000 0.683 178 A CB 1.841 20.714 19.000 -0.211 0.000 1.281 178 A HN 0.404 nan 8.150 nan 0.000 0.407 179 V N 1.779 121.672 119.914 -0.036 0.000 2.417 179 V HA 0.537 4.643 4.120 -0.024 0.000 0.291 179 V C 0.363 176.281 176.094 -0.294 0.000 1.024 179 V CA -0.567 61.562 62.300 -0.285 0.000 0.861 179 V CB 1.478 33.057 31.823 -0.407 0.000 0.985 179 V HN 0.877 nan 8.190 nan 0.000 0.436 180 R N 3.109 123.332 120.500 -0.462 0.000 2.254 180 R HA 0.501 4.826 4.340 -0.024 0.000 0.318 180 R C -0.928 175.031 176.300 -0.568 0.000 1.031 180 R CA -0.450 55.274 56.100 -0.626 0.000 0.905 180 R CB 0.621 30.556 30.300 -0.609 0.000 1.050 180 R HN 0.829 nan 8.270 nan 0.000 0.456 181 H N 2.283 121.251 119.070 -0.169 0.000 2.616 181 H HA 0.313 4.866 4.556 -0.005 0.000 0.353 181 H C 0.225 175.708 175.328 0.258 0.000 1.170 181 H CA -0.684 55.426 56.048 0.104 0.000 1.212 181 H CB 1.327 31.127 29.762 0.064 0.000 1.653 181 H HN 0.274 nan 8.280 nan 0.000 0.537 182 M N 1.137 120.932 119.600 0.325 0.000 2.198 182 M HA 0.019 4.485 4.480 -0.024 0.000 0.315 182 M C 1.159 177.516 176.300 0.095 0.000 1.134 182 M CA -0.020 55.298 55.300 0.030 0.000 1.171 182 M CB 0.434 32.954 32.600 -0.134 0.000 1.413 182 M HN 0.668 nan 8.290 nan 0.000 0.467 183 N N 1.511 120.228 118.700 0.028 0.000 2.364 183 N HA -0.145 4.581 4.740 -0.024 0.000 0.183 183 N C 0.729 176.254 175.510 0.025 0.000 1.022 183 N CA 1.113 54.184 53.050 0.035 0.000 0.883 183 N CB -0.143 38.350 38.487 0.010 0.000 0.965 183 N HN 0.596 nan 8.380 nan 0.000 0.438 184 D N -0.873 119.534 120.400 0.012 0.000 2.339 184 D HA 0.062 4.687 4.640 -0.024 0.000 0.217 184 D C 1.116 177.429 176.300 0.022 0.000 1.050 184 D CA 0.520 54.516 54.000 -0.007 0.000 0.856 184 D CB 0.046 40.827 40.800 -0.031 0.000 0.922 184 D HN 0.210 nan 8.370 nan 0.000 0.518 185 G N 1.170 110.031 108.800 0.102 0.000 2.176 185 G HA2 -0.294 3.651 3.960 -0.024 0.000 0.232 185 G HA3 -0.294 3.651 3.960 -0.024 0.000 0.232 185 G C 0.259 175.350 174.900 0.319 0.000 0.986 185 G CA -0.009 45.207 45.100 0.194 0.000 0.643 185 G HN 0.552 nan 8.290 nan 0.000 0.522 186 R N 1.224 121.864 120.500 0.233 0.000 2.340 186 R HA 0.483 4.809 4.340 -0.024 0.000 0.300 186 R C -2.467 174.029 176.300 0.327 0.000 1.069 186 R CA -1.554 54.685 56.100 0.232 0.000 0.984 186 R CB 0.724 31.087 30.300 0.105 0.000 1.003 186 R HN 0.078 nan 8.270 nan 0.000 0.459 187 P HA 0.067 nan 4.420 nan 0.000 0.275 187 P C -1.221 176.159 177.300 0.133 0.000 1.227 187 P CA 0.150 63.296 63.100 0.077 0.000 0.781 187 P CB 0.381 32.101 31.700 0.034 0.000 0.906 188 Y N 0.347 120.533 120.300 -0.189 0.000 2.861 188 Y HA 0.429 5.013 4.550 0.056 0.000 0.284 188 Y C -0.501 175.305 175.900 -0.155 0.000 1.006 188 Y CA -0.279 57.746 58.100 -0.125 0.000 1.245 188 Y CB 0.081 38.506 38.460 -0.059 0.000 1.415 188 Y HN 0.271 nan 8.280 nan 0.000 0.586 189 Q N 1.726 121.098 119.800 -0.712 0.000 2.268 189 Q HA 0.516 4.842 4.340 -0.024 0.000 0.266 189 Q C -2.402 173.260 176.000 -0.565 0.000 1.006 189 Q CA -0.972 54.444 55.803 -0.645 0.000 0.824 189 Q CB 2.578 30.801 28.738 -0.858 0.000 1.306 189 Q HN 0.411 nan 8.270 nan 0.000 0.424 190 L N 5.447 126.393 121.223 -0.461 0.000 2.287 190 L HA 0.598 4.923 4.340 -0.024 0.000 0.287 190 L C -1.485 175.200 176.870 -0.307 0.000 1.022 190 L CA -0.143 54.413 54.840 -0.473 0.000 0.814 190 L CB 1.161 42.858 42.059 -0.603 0.000 1.217 190 L HN 0.635 nan 8.230 nan 0.000 0.420 191 I N 5.904 126.261 120.570 -0.356 0.000 2.354 191 I HA 0.441 4.596 4.170 -0.024 0.000 0.292 191 I C -0.789 175.198 176.117 -0.217 0.000 0.989 191 I CA -0.793 60.278 61.300 -0.382 0.000 1.188 191 I CB 1.689 39.284 38.000 -0.675 0.000 1.342 191 I HN 0.275 nan 8.210 nan 0.000 0.457 192 V N 5.464 125.331 119.914 -0.079 0.000 2.540 192 V HA 0.598 4.704 4.120 -0.024 0.000 0.302 192 V C 0.227 176.363 176.094 0.070 0.000 1.035 192 V CA -0.676 61.602 62.300 -0.036 0.000 0.873 192 V CB 1.722 33.502 31.823 -0.073 0.000 0.992 192 V HN 0.827 nan 8.190 nan 0.000 0.428 193 A N 3.393 126.231 122.820 0.029 0.000 2.309 193 A HA 0.680 4.986 4.320 -0.024 0.000 0.298 193 A C -0.038 177.652 177.584 0.178 0.000 1.165 193 A CA -0.369 51.730 52.037 0.103 0.000 0.821 193 A CB 0.531 19.571 19.000 0.068 0.000 1.102 193 A HN 0.897 nan 8.150 nan 0.000 0.500 194 E N 2.677 123.053 120.200 0.292 0.000 2.346 194 E HA 0.273 4.609 4.350 -0.024 0.000 0.239 194 E C 0.411 177.162 176.600 0.252 0.000 0.943 194 E CA -0.318 56.290 56.400 0.346 0.000 0.751 194 E CB 0.473 30.531 29.700 0.597 0.000 1.241 194 E HN 0.746 nan 8.360 nan 0.000 0.423 195 T N 4.364 119.049 114.554 0.219 0.000 2.493 195 T HA -0.165 4.171 4.350 -0.024 0.000 0.256 195 T C -0.940 173.796 174.700 0.060 0.000 1.195 195 T CA 1.831 64.001 62.100 0.116 0.000 1.183 195 T CB -1.072 67.800 68.868 0.007 0.000 0.863 195 T HN 0.536 nan 8.240 nan 0.000 0.418 196 P HA -0.115 nan 4.420 nan 0.000 0.218 196 P C 1.540 178.862 177.300 0.036 0.000 1.148 196 P CA 1.800 64.899 63.100 -0.001 0.000 0.822 196 P CB -0.569 31.121 31.700 -0.016 0.000 0.784 197 T N -4.125 110.488 114.554 0.099 0.000 3.160 197 T HA 0.056 4.392 4.350 -0.024 0.000 0.257 197 T C 0.857 175.608 174.700 0.086 0.000 1.147 197 T CA -0.016 62.151 62.100 0.112 0.000 1.064 197 T CB -0.764 68.226 68.868 0.204 0.000 0.949 197 T HN -0.055 nan 8.240 nan 0.000 0.526 198 K N 0.575 121.020 120.400 0.075 0.000 3.071 198 K HA -0.130 4.176 4.320 -0.024 0.000 0.265 198 K C -0.461 176.180 176.600 0.069 0.000 1.060 198 K CA 0.873 57.205 56.287 0.075 0.000 0.767 198 K CB -1.842 30.692 32.500 0.055 0.000 1.241 198 K HN 0.620 nan 8.250 nan 0.000 0.486 199 K N -0.010 120.411 120.400 0.036 0.000 2.340 199 K HA 0.641 4.947 4.320 -0.024 0.000 0.244 199 K C -0.017 176.501 176.600 -0.137 0.000 0.973 199 K CA -0.917 55.283 56.287 -0.145 0.000 0.828 199 K CB 1.706 33.995 32.500 -0.352 0.000 1.226 199 K HN -0.046 nan 8.250 nan 0.000 0.437 200 L N 1.978 123.026 121.223 -0.292 0.000 2.349 200 L HA 0.467 4.793 4.340 -0.024 0.000 0.278 200 L C -1.339 175.414 176.870 -0.195 0.000 0.996 200 L CA -0.771 53.985 54.840 -0.141 0.000 0.825 200 L CB 1.002 42.993 42.059 -0.112 0.000 1.243 200 L HN 0.526 nan 8.230 nan 0.000 0.412 201 W N 1.801 123.106 121.300 0.007 0.000 2.578 201 W HA 0.625 5.255 4.660 -0.050 0.000 0.346 201 W C 0.291 176.749 176.519 -0.102 0.000 1.075 201 W CA -0.369 56.972 57.345 -0.007 0.000 1.233 201 W CB 1.977 31.485 29.460 0.080 0.000 1.358 201 W HN 0.448 nan 8.180 nan 0.000 0.574 202 S N 0.903 116.660 115.700 0.095 0.000 2.570 202 S HA 0.781 5.237 4.470 -0.024 0.000 0.286 202 S C -1.629 172.876 174.600 -0.157 0.000 1.099 202 S CA -0.778 57.378 58.200 -0.074 0.000 0.913 202 S CB 1.543 64.670 63.200 -0.122 0.000 1.085 202 S HN 0.386 nan 8.310 nan 0.000 0.480 203 Y N -0.210 120.029 120.300 -0.102 0.000 2.576 203 Y HA 0.484 5.006 4.550 -0.046 0.000 0.346 203 Y C -0.565 175.247 175.900 -0.146 0.000 1.018 203 Y CA -0.959 57.091 58.100 -0.083 0.000 1.050 203 Y CB 1.527 39.922 38.460 -0.108 0.000 1.280 203 Y HN 0.612 nan 8.280 nan 0.000 0.474 204 D N 2.295 122.749 120.400 0.090 0.000 2.280 204 D HA 0.314 4.939 4.640 -0.024 0.000 0.243 204 D C -0.327 175.968 176.300 -0.008 0.000 1.129 204 D CA 0.032 54.045 54.000 0.022 0.000 0.848 204 D CB 1.280 42.121 40.800 0.068 0.000 1.107 204 D HN 0.378 nan 8.370 nan 0.000 0.471 205 I N 3.228 123.745 120.570 -0.088 0.000 2.396 205 I HA 0.007 4.162 4.170 -0.024 0.000 0.289 205 I C 1.540 177.669 176.117 0.020 0.000 1.056 205 I CA -0.161 61.076 61.300 -0.105 0.000 1.365 205 I CB 0.846 38.711 38.000 -0.225 0.000 1.407 205 I HN 0.029 nan 8.210 nan 0.000 0.509 206 K N 4.482 124.913 120.400 0.052 0.000 2.354 206 K HA 0.372 4.678 4.320 -0.024 0.000 0.194 206 K C 0.542 177.190 176.600 0.081 0.000 1.045 206 K CA 0.029 56.356 56.287 0.068 0.000 1.026 206 K CB 1.093 33.630 32.500 0.062 0.000 0.866 206 K HN 0.881 nan 8.250 nan 0.000 0.530 207 G N 1.136 110.004 108.800 0.114 0.000 2.315 207 G HA2 0.145 4.090 3.960 -0.024 0.000 0.294 207 G HA3 0.145 4.090 3.960 -0.024 0.000 0.294 207 G C -3.170 171.833 174.900 0.172 0.000 1.300 207 G CA -1.043 44.128 45.100 0.119 0.000 0.843 207 G HN -0.301 nan 8.290 nan 0.000 0.527 208 P HA 0.339 nan 4.420 nan 0.000 0.260 208 P C 0.683 177.983 177.300 -0.001 0.000 1.185 208 P CA 1.819 64.938 63.100 0.031 0.000 0.763 208 P CB 0.934 32.611 31.700 -0.039 0.000 0.776 209 A N 2.843 125.611 122.820 -0.087 0.000 2.832 209 A HA -0.265 4.041 4.320 -0.024 0.000 0.280 209 A C 0.070 177.716 177.584 0.103 0.000 1.464 209 A CA 1.120 53.103 52.037 -0.089 0.000 0.804 209 A CB -2.301 16.607 19.000 -0.154 0.000 1.020 209 A HN 0.581 nan 8.150 nan 0.000 0.563 210 K N 0.004 120.541 120.400 0.229 0.000 2.579 210 K HA 0.665 4.971 4.320 -0.024 0.000 0.250 210 K C -0.344 176.333 176.600 0.127 0.000 0.952 210 K CA -0.170 56.199 56.287 0.137 0.000 0.857 210 K CB 1.474 34.029 32.500 0.092 0.000 1.123 210 K HN 0.724 nan 8.250 nan 0.000 0.433 211 I N -0.711 119.894 120.570 0.058 0.000 2.730 211 I HA 0.557 4.712 4.170 -0.024 0.000 0.298 211 I C -0.853 175.315 176.117 0.084 0.000 1.089 211 I CA -0.826 60.473 61.300 -0.003 0.000 1.041 211 I CB 2.268 40.127 38.000 -0.235 0.000 1.235 211 I HN 0.475 nan 8.210 nan 0.000 0.423 212 E N 2.569 122.863 120.200 0.157 0.000 2.446 212 E HA 0.411 4.747 4.350 -0.024 0.000 0.276 212 E C -1.262 175.453 176.600 0.192 0.000 0.969 212 E CA -1.167 55.337 56.400 0.174 0.000 0.800 212 E CB 1.394 31.154 29.700 0.099 0.000 1.341 212 E HN 0.688 nan 8.360 nan 0.000 0.460 213 N N 1.903 120.677 118.700 0.124 0.000 2.610 213 N HA -0.175 4.551 4.740 -0.024 0.000 0.271 213 N C -0.830 174.659 175.510 -0.035 0.000 1.146 213 N CA 0.753 53.836 53.050 0.055 0.000 0.711 213 N CB -0.730 37.789 38.487 0.054 0.000 0.883 213 N HN 0.494 nan 8.380 nan 0.000 0.548 214 K N 1.540 121.860 120.400 -0.132 0.000 2.416 214 K HA 0.108 4.413 4.320 -0.024 0.000 0.283 214 K C -0.200 176.347 176.600 -0.087 0.000 1.037 214 K CA 0.425 56.454 56.287 -0.430 0.000 0.995 214 K CB 0.517 32.771 32.500 -0.410 0.000 0.938 214 K HN 0.182 nan 8.250 nan 0.000 0.475 215 K N 2.621 123.020 120.400 -0.001 0.000 2.469 215 K HA 0.254 4.560 4.320 -0.024 0.000 0.254 215 K C -1.141 175.522 176.600 0.106 0.000 0.939 215 K CA -1.043 55.305 56.287 0.102 0.000 0.812 215 K CB 2.300 34.829 32.500 0.047 0.000 1.301 215 K HN 0.212 nan 8.250 nan 0.000 0.433 216 V N 2.492 122.335 119.914 -0.118 0.000 2.446 216 V HA -0.039 4.066 4.120 -0.024 0.000 0.276 216 V C 0.283 176.217 176.094 -0.266 0.000 1.030 216 V CA 0.366 62.358 62.300 -0.513 0.000 1.033 216 V CB 0.223 31.708 31.823 -0.563 0.000 0.993 216 V HN 0.850 nan 8.190 nan 0.000 0.477 217 W N 4.860 125.898 121.300 -0.436 0.000 2.630 217 W HA 0.465 5.067 4.660 -0.096 0.000 0.275 217 W C 0.967 177.255 176.519 -0.384 0.000 1.192 217 W CA 0.789 57.943 57.345 -0.318 0.000 1.410 217 W CB 0.348 29.659 29.460 -0.247 0.000 1.075 217 W HN 0.649 nan 8.180 nan 0.000 0.581 218 G N -0.556 107.999 108.800 -0.407 0.000 2.692 218 G HA2 0.392 4.338 3.960 -0.024 0.000 0.291 218 G HA3 0.392 4.338 3.960 -0.024 0.000 0.291 218 G C -2.096 172.494 174.900 -0.516 0.000 1.423 218 G CA -0.746 44.021 45.100 -0.555 0.000 0.843 218 G HN 0.006 nan 8.290 nan 0.000 0.486 219 H N 0.599 119.691 119.070 0.038 0.000 2.466 219 H HA 0.386 4.934 4.556 -0.014 0.000 0.338 219 H C -0.343 175.122 175.328 0.229 0.000 1.091 219 H CA -0.439 55.646 56.048 0.061 0.000 1.207 219 H CB 2.139 31.912 29.762 0.019 0.000 1.466 219 H HN 0.164 nan 8.280 nan 0.000 0.493 220 I N 4.933 125.669 120.570 0.275 0.000 2.331 220 I HA 0.191 4.347 4.170 -0.024 0.000 0.292 220 I C -2.046 174.186 176.117 0.193 0.000 0.998 220 I CA -2.368 59.097 61.300 0.276 0.000 1.267 220 I CB 0.928 39.062 38.000 0.224 0.000 1.386 220 I HN 0.240 nan 8.210 nan 0.000 0.476 221 P HA 0.383 nan 4.420 nan 0.000 0.272 221 P C 0.041 177.450 177.300 0.183 0.000 1.223 221 P CA 0.309 63.467 63.100 0.097 0.000 0.784 221 P CB 0.661 32.362 31.700 0.002 0.000 0.923 222 G N 0.756 109.640 108.800 0.139 0.000 2.663 222 G HA2 -0.001 3.945 3.960 -0.024 0.000 0.686 222 G HA3 -0.001 3.945 3.960 -0.024 0.000 0.686 222 G C 0.222 175.192 174.900 0.117 0.000 1.246 222 G CA -0.109 45.141 45.100 0.249 0.000 0.795 222 G HN 0.633 nan 8.290 nan 0.000 0.627 223 T N -1.969 112.661 114.554 0.127 0.000 3.084 223 T HA 0.332 4.668 4.350 -0.024 0.000 0.270 223 T C 0.977 175.667 174.700 -0.016 0.000 1.008 223 T CA 0.841 62.945 62.100 0.007 0.000 0.900 223 T CB -0.195 68.688 68.868 0.026 0.000 1.084 223 T HN 1.395 nan 8.240 nan 0.000 0.538 224 H N 0.995 120.091 119.070 0.044 0.000 2.822 224 H HA 0.357 4.898 4.556 -0.025 0.000 0.373 224 H C -0.397 174.989 175.328 0.096 0.000 1.223 224 H CA -0.199 55.886 56.048 0.061 0.000 1.436 224 H CB 0.449 30.246 29.762 0.058 0.000 1.439 224 H HN 0.032 nan 8.280 nan 0.000 0.618 225 E N 0.489 120.772 120.200 0.137 0.000 2.316 225 E HA 0.378 4.714 4.350 -0.024 0.000 0.275 225 E C 0.862 177.632 176.600 0.283 0.000 1.029 225 E CA 0.745 57.218 56.400 0.120 0.000 0.871 225 E CB 1.085 30.886 29.700 0.168 0.000 1.022 225 E HN 0.920 nan 8.360 nan 0.000 0.418 226 G N 1.269 110.144 108.800 0.124 0.000 2.297 226 G HA2 0.331 4.277 3.960 -0.024 0.000 0.209 226 G HA3 0.331 4.277 3.960 -0.024 0.000 0.209 226 G C 0.027 174.992 174.900 0.108 0.000 1.267 226 G CA 0.042 45.291 45.100 0.248 0.000 1.127 226 G HN 0.973 nan 8.290 nan 0.000 0.498 227 G N -1.564 107.415 108.800 0.299 0.000 2.332 227 G HA2 0.606 4.552 3.960 -0.024 0.000 0.265 227 G HA3 0.606 4.552 3.960 -0.024 0.000 0.265 227 G C 0.226 175.284 174.900 0.264 0.000 1.329 227 G CA 1.077 46.324 45.100 0.245 0.000 0.949 227 G HN 2.456 nan 8.290 nan 0.000 0.476 228 A N -0.011 122.931 122.820 0.205 0.000 2.548 228 A HA 0.526 4.832 4.320 -0.024 0.000 0.247 228 A C 0.691 178.375 177.584 0.167 0.000 1.067 228 A CA 1.546 53.697 52.037 0.189 0.000 0.757 228 A CB -0.246 18.843 19.000 0.148 0.000 0.996 228 A HN 0.950 nan 8.150 nan 0.000 0.504 229 N N 1.501 120.306 118.700 0.176 0.000 2.137 229 N HA 0.442 5.167 4.740 -0.024 0.000 0.170 229 N C 0.897 176.484 175.510 0.129 0.000 1.308 229 N CA 0.150 53.292 53.050 0.153 0.000 1.065 229 N CB 0.423 39.020 38.487 0.183 0.000 1.282 229 N HN 0.733 nan 8.380 nan 0.000 0.393 230 G N 0.264 109.144 108.800 0.135 0.000 2.537 230 G HA2 0.540 4.486 3.960 -0.024 0.000 0.273 230 G HA3 0.540 4.486 3.960 -0.024 0.000 0.273 230 G C -0.596 174.364 174.900 0.099 0.000 1.189 230 G CA -0.246 44.924 45.100 0.117 0.000 0.881 230 G HN 0.554 nan 8.290 nan 0.000 0.535 231 M N -0.467 119.176 119.600 0.072 0.000 2.644 231 M HA 0.732 5.197 4.480 -0.024 0.000 0.273 231 M C -2.249 174.063 176.300 0.019 0.000 1.253 231 M CA -1.004 54.308 55.300 0.019 0.000 0.852 231 M CB 2.861 35.419 32.600 -0.070 0.000 1.708 231 M HN 0.347 nan 8.290 nan 0.000 0.471 232 D N 0.384 120.770 120.400 -0.023 0.000 2.663 232 D HA 0.517 5.143 4.640 -0.024 0.000 0.233 232 D C -1.977 174.335 176.300 0.019 0.000 1.240 232 D CA -0.183 53.848 54.000 0.051 0.000 0.774 232 D CB 2.172 43.113 40.800 0.234 0.000 1.443 232 D HN 0.514 nan 8.370 nan 0.000 0.441 233 F N 1.307 121.348 119.950 0.153 0.000 2.377 233 F HA 0.257 4.757 4.527 -0.045 0.000 0.328 233 F C 1.165 177.010 175.800 0.074 0.000 1.094 233 F CA -0.389 57.689 58.000 0.131 0.000 1.093 233 F CB 0.915 39.965 39.000 0.083 0.000 1.214 233 F HN 0.165 nan 8.300 nan 0.000 0.518 234 D N -0.205 120.392 120.400 0.330 0.000 2.529 234 D HA 0.130 4.756 4.640 -0.024 0.000 0.273 234 D C 0.695 177.042 176.300 0.077 0.000 1.197 234 D CA -0.510 53.523 54.000 0.054 0.000 1.070 234 D CB 0.027 41.070 40.800 0.406 0.000 1.134 234 D HN 0.703 nan 8.370 nan 0.000 0.590 235 E N -1.020 119.186 120.200 0.009 0.000 2.333 235 E HA -0.184 4.152 4.350 -0.024 0.000 0.198 235 E C 0.043 176.691 176.600 0.079 0.000 1.007 235 E CA 0.874 57.292 56.400 0.030 0.000 0.845 235 E CB -0.268 29.433 29.700 0.002 0.000 0.766 235 E HN 0.289 nan 8.360 nan 0.000 0.507 236 D N 0.733 121.214 120.400 0.135 0.000 2.340 236 D HA 0.047 4.672 4.640 -0.024 0.000 0.217 236 D C -0.222 176.174 176.300 0.161 0.000 1.081 236 D CA 0.002 54.084 54.000 0.136 0.000 0.842 236 D CB 0.182 41.073 40.800 0.151 0.000 0.934 236 D HN 0.104 nan 8.370 nan 0.000 0.511 237 N N 0.578 119.380 118.700 0.170 0.000 2.818 237 N HA -0.185 4.541 4.740 -0.024 0.000 0.250 237 N C -0.782 175.014 175.510 0.477 0.000 1.108 237 N CA 0.351 53.483 53.050 0.137 0.000 0.745 237 N CB -2.065 36.399 38.487 -0.038 0.000 1.104 237 N HN 0.402 nan 8.380 nan 0.000 0.557 238 N N 0.538 119.547 118.700 0.515 0.000 2.499 238 N HA 0.377 5.103 4.740 -0.024 0.000 0.281 238 N C -0.145 175.696 175.510 0.553 0.000 1.098 238 N CA -0.496 52.870 53.050 0.526 0.000 0.979 238 N CB 1.088 39.860 38.487 0.475 0.000 1.121 238 N HN 0.110 nan 8.380 nan 0.000 0.466 239 L N 3.606 125.089 121.223 0.433 0.000 2.255 239 L HA 0.391 4.717 4.340 -0.024 0.000 0.289 239 L C -1.443 175.515 176.870 0.148 0.000 1.046 239 L CA -0.455 54.402 54.840 0.028 0.000 0.816 239 L CB 0.474 42.420 42.059 -0.190 0.000 1.197 239 L HN 0.416 nan 8.230 nan 0.000 0.427 240 L N 6.239 127.484 121.223 0.037 0.000 2.265 240 L HA 0.529 4.854 4.340 -0.024 0.000 0.288 240 L C -0.492 176.411 176.870 0.056 0.000 1.058 240 L CA -0.004 54.846 54.840 0.017 0.000 0.809 240 L CB 1.542 43.523 42.059 -0.130 0.000 1.179 240 L HN 0.313 nan 8.230 nan 0.000 0.429 241 V N 2.556 122.553 119.914 0.138 0.000 2.487 241 V HA 0.658 4.764 4.120 -0.024 0.000 0.298 241 V C 0.220 176.412 176.094 0.164 0.000 1.028 241 V CA -1.095 61.299 62.300 0.156 0.000 0.860 241 V CB 1.697 33.666 31.823 0.243 0.000 0.991 241 V HN 0.811 nan 8.190 nan 0.000 0.427 242 A N 3.463 126.379 122.820 0.159 0.000 2.444 242 A HA 0.282 4.588 4.320 -0.024 0.000 0.273 242 A C 0.389 178.102 177.584 0.215 0.000 1.136 242 A CA 0.018 52.163 52.037 0.180 0.000 0.799 242 A CB -0.478 18.637 19.000 0.191 0.000 1.081 242 A HN 0.938 nan 8.150 nan 0.000 0.509 243 N N 2.959 121.782 118.700 0.205 0.000 2.767 243 N HA 0.133 4.859 4.740 -0.024 0.000 0.238 243 N C -0.597 175.073 175.510 0.267 0.000 1.083 243 N CA -0.553 52.647 53.050 0.249 0.000 0.964 243 N CB 0.166 38.773 38.487 0.200 0.000 1.252 243 N HN 0.758 nan 8.380 nan 0.000 0.512 244 W N 3.728 125.109 121.300 0.135 0.000 2.443 244 W HA 0.112 4.756 4.660 -0.025 0.000 0.335 244 W C 1.304 177.922 176.519 0.165 0.000 1.382 244 W CA 1.794 59.208 57.345 0.114 0.000 1.305 244 W CB 0.194 29.713 29.460 0.098 0.000 1.283 244 W HN 0.726 nan 8.180 nan 0.000 0.567 245 G N 2.423 111.089 108.800 -0.223 0.000 2.194 245 G HA2 -0.363 3.583 3.960 -0.024 0.000 0.236 245 G HA3 -0.363 3.583 3.960 -0.024 0.000 0.236 245 G C 0.975 175.612 174.900 -0.439 0.000 0.987 245 G CA 0.511 45.479 45.100 -0.220 0.000 0.635 245 G HN 1.079 nan 8.290 nan 0.000 0.520 246 S N -0.825 114.577 115.700 -0.497 0.000 2.511 246 S HA 0.478 4.933 4.470 -0.024 0.000 0.214 246 S C 1.463 175.999 174.600 -0.106 0.000 0.997 246 S CA 1.245 59.151 58.200 -0.490 0.000 0.908 246 S CB 0.172 63.104 63.200 -0.447 0.000 0.803 246 S HN 1.516 nan 8.310 nan 0.000 0.504 247 S N 0.352 115.944 115.700 -0.181 0.000 3.361 247 S HA -0.144 4.312 4.470 -0.024 0.000 0.288 247 S C -0.428 173.891 174.600 -0.469 0.000 1.269 247 S CA 1.166 59.175 58.200 -0.317 0.000 0.976 247 S CB -1.894 61.096 63.200 -0.350 0.000 1.162 247 S HN 0.923 nan 8.310 nan 0.000 0.643 248 H N -1.032 117.901 119.070 -0.227 0.000 2.928 248 H HA 0.729 5.270 4.556 -0.024 0.000 0.371 248 H C -0.262 175.015 175.328 -0.085 0.000 1.186 248 H CA -0.612 55.330 56.048 -0.178 0.000 1.134 248 H CB 0.838 30.515 29.762 -0.143 0.000 1.824 248 H HN 0.204 nan 8.280 nan 0.000 0.554 249 I N 2.376 122.981 120.570 0.058 0.000 2.355 249 I HA 0.179 4.334 4.170 -0.024 0.000 0.288 249 I C -0.403 175.745 176.117 0.053 0.000 0.999 249 I CA -0.767 60.573 61.300 0.067 0.000 1.163 249 I CB 1.105 39.132 38.000 0.046 0.000 1.316 249 I HN 0.405 nan 8.210 nan 0.000 0.454 250 E N 5.986 126.229 120.200 0.073 0.000 2.331 250 E HA 0.330 4.665 4.350 -0.024 0.000 0.272 250 E C -0.693 175.895 176.600 -0.019 0.000 1.036 250 E CA -0.481 55.908 56.400 -0.018 0.000 0.864 250 E CB 2.246 31.934 29.700 -0.020 0.000 1.035 250 E HN 0.185 nan 8.360 nan 0.000 0.408 251 V N 4.183 124.025 119.914 -0.121 0.000 2.350 251 V HA 0.294 4.399 4.120 -0.024 0.000 0.285 251 V C -0.533 175.522 176.094 -0.065 0.000 1.014 251 V CA -0.589 61.713 62.300 0.003 0.000 0.831 251 V CB -0.031 31.857 31.823 0.108 0.000 1.000 251 V HN 0.445 nan 8.190 nan 0.000 0.433 252 F N 2.200 122.245 119.950 0.160 0.000 2.397 252 F HA 0.734 5.255 4.527 -0.010 0.000 0.331 252 F C 1.185 177.124 175.800 0.231 0.000 1.090 252 F CA -0.178 57.920 58.000 0.163 0.000 1.065 252 F CB 1.350 40.484 39.000 0.222 0.000 1.184 252 F HN 0.551 nan 8.300 nan 0.000 0.499 253 G N 1.520 110.521 108.800 0.335 0.000 2.562 253 G HA2 0.317 4.262 3.960 -0.024 0.000 0.275 253 G HA3 0.317 4.262 3.960 -0.024 0.000 0.275 253 G C -2.064 173.070 174.900 0.390 0.000 1.196 253 G CA -1.288 43.988 45.100 0.293 0.000 0.908 253 G HN 0.430 nan 8.290 nan 0.000 0.524 254 P HA -0.085 nan 4.420 nan 0.000 0.218 254 P C 0.884 178.456 177.300 0.453 0.000 1.146 254 P CA 1.180 64.526 63.100 0.410 0.000 0.813 254 P CB 0.282 32.137 31.700 0.259 0.000 0.778 255 D N -1.881 118.661 120.400 0.237 0.000 2.339 255 D HA 0.149 4.775 4.640 -0.024 0.000 0.217 255 D C 1.462 177.523 176.300 -0.397 0.000 1.050 255 D CA 0.931 54.980 54.000 0.082 0.000 0.856 255 D CB 0.268 41.086 40.800 0.030 0.000 0.922 255 D HN 0.108 nan 8.370 nan 0.000 0.518 256 G N 0.688 109.073 108.800 -0.692 0.000 2.525 256 G HA2 -0.003 3.942 3.960 -0.024 0.000 0.248 256 G HA3 -0.003 3.942 3.960 -0.024 0.000 0.248 256 G C 0.674 175.206 174.900 -0.613 0.000 1.238 256 G CA -0.096 44.028 45.100 -1.627 0.000 0.926 256 G HN 0.892 nan 8.290 nan 0.000 0.574 257 G N -1.905 106.543 108.800 -0.587 0.000 2.669 257 G HA2 0.125 4.071 3.960 -0.024 0.000 0.250 257 G HA3 0.125 4.071 3.960 -0.024 0.000 0.250 257 G C 0.082 175.040 174.900 0.097 0.000 1.247 257 G CA 1.058 46.047 45.100 -0.184 0.000 0.958 257 G HN 1.559 nan 8.290 nan 0.000 0.559 258 Q N 1.381 121.243 119.800 0.104 0.000 2.215 258 Q HA 0.561 4.887 4.340 -0.024 0.000 0.256 258 Q C -2.329 173.592 176.000 -0.132 0.000 0.972 258 Q CA -1.544 54.315 55.803 0.093 0.000 0.889 258 Q CB 1.220 29.968 28.738 0.017 0.000 1.281 258 Q HN 0.331 nan 8.270 nan 0.000 0.456 259 P HA -0.009 nan 4.420 nan 0.000 0.269 259 P C 0.062 177.181 177.300 -0.302 0.000 1.209 259 P CA 0.260 62.895 63.100 -0.775 0.000 0.776 259 P CB 0.453 31.719 31.700 -0.723 0.000 0.876 260 K N 1.712 121.993 120.400 -0.198 0.000 2.358 260 K HA 0.357 4.662 4.320 -0.024 0.000 0.197 260 K C 0.437 177.022 176.600 -0.025 0.000 1.025 260 K CA 0.153 56.403 56.287 -0.062 0.000 1.104 260 K CB 0.534 33.040 32.500 0.010 0.000 0.855 260 K HN 0.345 nan 8.250 nan 0.000 0.531 261 M N 0.716 120.289 119.600 -0.045 0.000 2.694 261 M HA 0.340 4.806 4.480 -0.024 0.000 0.276 261 M C -1.950 174.346 176.300 -0.007 0.000 1.167 261 M CA -0.604 54.711 55.300 0.024 0.000 0.849 261 M CB 2.160 34.848 32.600 0.146 0.000 1.705 261 M HN 0.010 nan 8.290 nan 0.000 0.504 262 R N 2.089 122.610 120.500 0.035 0.000 2.837 262 R HA 0.789 5.115 4.340 -0.024 0.000 0.271 262 R C -1.513 174.850 176.300 0.105 0.000 0.993 262 R CA -0.887 55.242 56.100 0.049 0.000 0.931 262 R CB 2.346 32.663 30.300 0.028 0.000 1.206 262 R HN 0.605 nan 8.270 nan 0.000 0.474 263 I N 1.797 122.413 120.570 0.077 0.000 2.410 263 I HA 0.324 4.480 4.170 -0.024 0.000 0.286 263 I C -0.293 175.710 176.117 -0.190 0.000 1.009 263 I CA -0.932 60.350 61.300 -0.030 0.000 1.111 263 I CB 1.748 39.686 38.000 -0.103 0.000 1.262 263 I HN 0.264 nan 8.210 nan 0.000 0.443 264 R N 5.320 125.635 120.500 -0.309 0.000 2.347 264 R HA 0.397 4.722 4.340 -0.024 0.000 0.304 264 R C -1.223 174.617 176.300 -0.767 0.000 1.072 264 R CA 0.026 55.713 56.100 -0.688 0.000 0.980 264 R CB 0.313 30.303 30.300 -0.517 0.000 0.986 264 R HN 0.657 nan 8.270 nan 0.000 0.448 265 C N 6.867 125.537 119.300 -1.049 0.000 2.365 265 C HA 0.475 4.920 4.460 -0.024 0.000 0.349 265 C C -1.418 172.593 174.990 -1.632 0.000 1.191 265 C CA -1.244 56.736 59.018 -1.730 0.000 2.114 265 C CB 1.964 28.607 27.740 -1.827 0.000 2.367 265 C HN 0.758 nan 8.230 nan 0.000 0.530 266 P HA 0.140 nan 4.420 nan 0.000 0.259 266 P C -0.784 175.998 177.300 -0.863 0.000 1.480 266 P CA 0.536 62.957 63.100 -1.131 0.000 0.842 266 P CB -0.415 30.717 31.700 -0.946 0.000 1.513 267 F N -3.685 115.890 119.950 -0.625 0.000 2.719 267 F HA 0.451 4.963 4.527 -0.025 0.000 0.309 267 F C 1.032 176.589 175.800 -0.404 0.000 1.138 267 F CA -1.364 56.371 58.000 -0.441 0.000 0.943 267 F CB 0.621 39.373 39.000 -0.413 0.000 1.304 267 F HN -0.303 nan 8.300 nan 0.000 0.445 268 E N 0.296 120.435 120.200 -0.102 0.000 2.299 268 E HA 0.086 4.422 4.350 -0.024 0.000 0.193 268 E C -0.162 176.255 176.600 -0.306 0.000 0.998 268 E CA 0.659 56.926 56.400 -0.222 0.000 0.851 268 E CB 0.254 29.814 29.700 -0.234 0.000 0.795 268 E HN 0.617 nan 8.360 nan 0.000 0.492 269 K N 2.218 122.444 120.400 -0.290 0.000 2.800 269 K HA 0.272 4.578 4.320 -0.024 0.000 0.185 269 K C -2.584 173.862 176.600 -0.256 0.000 1.082 269 K CA -1.820 54.101 56.287 -0.610 0.000 0.978 269 K CB 1.585 33.430 32.500 -1.091 0.000 1.364 269 K HN 0.078 nan 8.250 nan 0.000 0.592 270 P HA -0.034 nan 4.420 nan 0.000 0.271 270 P C 0.225 177.611 177.300 0.144 0.000 1.216 270 P CA 0.162 63.346 63.100 0.139 0.000 0.771 270 P CB 1.694 33.549 31.700 0.258 0.000 0.864 271 S N 2.230 117.959 115.700 0.048 0.000 2.545 271 S HA 0.143 4.599 4.470 -0.024 0.000 0.232 271 S C 0.571 175.243 174.600 0.119 0.000 1.070 271 S CA 0.081 58.312 58.200 0.052 0.000 0.923 271 S CB -0.173 62.807 63.200 -0.366 0.000 0.806 271 S HN 0.592 nan 8.310 nan 0.000 0.506 272 N N -0.630 118.153 118.700 0.137 0.000 2.927 272 N HA 0.584 5.310 4.740 -0.024 0.000 0.248 272 N C -2.334 173.307 175.510 0.217 0.000 1.443 272 N CA -0.799 52.353 53.050 0.171 0.000 0.870 272 N CB 1.617 40.200 38.487 0.160 0.000 1.444 272 N HN 0.249 nan 8.380 nan 0.000 0.519 273 L N -1.207 120.156 121.223 0.233 0.000 2.600 273 L HA 0.772 5.098 4.340 -0.024 0.000 0.257 273 L C -1.311 175.765 176.870 0.342 0.000 1.048 273 L CA -0.676 54.317 54.840 0.254 0.000 0.869 273 L CB 1.672 43.822 42.059 0.151 0.000 1.482 273 L HN 0.746 nan 8.230 nan 0.000 0.408 274 H N -0.944 118.241 119.070 0.191 0.000 3.139 274 H HA 0.632 5.174 4.556 -0.024 0.000 0.325 274 H C -1.874 173.624 175.328 0.283 0.000 1.146 274 H CA -0.438 55.787 56.048 0.295 0.000 1.351 274 H CB 1.068 31.073 29.762 0.406 0.000 2.005 274 H HN 0.564 nan 8.280 nan 0.000 0.517 275 F N 2.651 122.612 119.950 0.019 0.000 2.389 275 F HA 0.273 4.785 4.527 -0.026 0.000 0.337 275 F C 0.822 176.669 175.800 0.078 0.000 1.112 275 F CA -0.133 57.909 58.000 0.069 0.000 1.192 275 F CB 0.829 39.816 39.000 -0.022 0.000 1.185 275 F HN 0.320 nan 8.300 nan 0.000 0.552 276 K N 4.075 124.560 120.400 0.141 0.000 2.234 276 K HA 0.322 4.627 4.320 -0.024 0.000 0.282 276 K C -2.600 173.851 176.600 -0.247 0.000 1.039 276 K CA -1.787 54.177 56.287 -0.537 0.000 0.928 276 K CB 0.823 33.080 32.500 -0.405 0.000 1.039 276 K HN 0.176 nan 8.250 nan 0.000 0.470 277 P HA -0.076 nan 4.420 nan 0.000 0.264 277 P C -0.940 176.313 177.300 -0.078 0.000 1.183 277 P CA 0.557 63.592 63.100 -0.109 0.000 0.763 277 P CB 0.543 32.197 31.700 -0.075 0.000 0.807 278 Q N -1.657 118.125 119.800 -0.030 0.000 2.489 278 Q HA -0.166 4.159 4.340 -0.024 0.000 0.259 278 Q C 0.291 176.291 176.000 -0.000 0.000 0.934 278 Q CA 1.799 57.592 55.803 -0.017 0.000 1.131 278 Q CB -2.736 25.990 28.738 -0.020 0.000 1.472 278 Q HN 0.752 nan 8.270 nan 0.000 0.560 279 T N -4.447 110.122 114.554 0.026 0.000 2.778 279 T HA 0.639 4.975 4.350 -0.024 0.000 0.293 279 T C 0.475 175.264 174.700 0.149 0.000 1.144 279 T CA -0.803 61.334 62.100 0.062 0.000 1.010 279 T CB 1.721 70.620 68.868 0.051 0.000 1.325 279 T HN 0.031 nan 8.240 nan 0.000 0.515 280 K N 0.279 120.770 120.400 0.152 0.000 2.372 280 K HA 0.219 4.525 4.320 -0.024 0.000 0.200 280 K C -0.074 176.633 176.600 0.178 0.000 1.022 280 K CA -0.157 56.277 56.287 0.246 0.000 1.125 280 K CB 0.449 33.037 32.500 0.146 0.000 0.855 280 K HN 0.569 nan 8.250 nan 0.000 0.524 281 T N 2.187 116.794 114.554 0.088 0.000 2.779 281 T HA 0.278 4.614 4.350 -0.024 0.000 0.296 281 T C 0.186 174.777 174.700 -0.181 0.000 0.938 281 T CA 0.043 62.087 62.100 -0.094 0.000 1.119 281 T CB 0.796 69.662 68.868 -0.004 0.000 0.891 281 T HN 0.049 nan 8.240 nan 0.000 0.526 282 I N 3.700 123.898 120.570 -0.620 0.000 2.378 282 I HA 0.376 4.532 4.170 -0.024 0.000 0.291 282 I C -0.662 175.213 176.117 -0.402 0.000 0.992 282 I CA -0.809 60.085 61.300 -0.677 0.000 1.154 282 I CB 1.150 38.402 38.000 -1.246 0.000 1.315 282 I HN 0.473 nan 8.210 nan 0.000 0.448 283 F N 5.838 125.729 119.950 -0.099 0.000 2.410 283 F HA 0.454 4.966 4.527 -0.026 0.000 0.349 283 F C 0.162 176.087 175.800 0.207 0.000 1.117 283 F CA -0.620 57.422 58.000 0.070 0.000 1.104 283 F CB 1.453 40.464 39.000 0.018 0.000 1.122 283 F HN 0.001 nan 8.300 nan 0.000 0.483 284 V N 2.195 122.357 119.914 0.414 0.000 2.540 284 V HA 0.499 4.605 4.120 -0.024 0.000 0.302 284 V C -0.177 176.157 176.094 0.400 0.000 1.035 284 V CA -0.959 61.599 62.300 0.431 0.000 0.873 284 V CB 1.991 34.147 31.823 0.555 0.000 0.992 284 V HN 0.823 nan 8.190 nan 0.000 0.428 285 T N 1.512 116.236 114.554 0.284 0.000 2.907 285 T HA 0.837 5.173 4.350 -0.024 0.000 0.284 285 T C -0.628 174.090 174.700 0.029 0.000 1.004 285 T CA -0.701 61.513 62.100 0.190 0.000 1.063 285 T CB 1.752 70.724 68.868 0.173 0.000 0.992 285 T HN 0.875 nan 8.240 nan 0.000 0.483 286 E N 0.014 120.175 120.200 -0.066 0.000 2.366 286 E HA 0.356 4.691 4.350 -0.024 0.000 0.278 286 E C -0.806 175.781 176.600 -0.022 0.000 0.923 286 E CA -1.036 55.209 56.400 -0.259 0.000 0.761 286 E CB 0.753 29.918 29.700 -0.892 0.000 1.231 286 E HN 0.746 nan 8.360 nan 0.000 0.443 287 H N 0.518 119.610 119.070 0.037 0.000 2.551 287 H HA 0.144 4.686 4.556 -0.024 0.000 0.271 287 H C 0.943 176.291 175.328 0.034 0.000 0.984 287 H CA 0.206 56.319 56.048 0.109 0.000 1.164 287 H CB 0.730 30.697 29.762 0.341 0.000 1.437 287 H HN 0.728 nan 8.280 nan 0.000 0.550 288 E N 1.406 121.635 120.200 0.049 0.000 2.051 288 E HA -0.112 4.224 4.350 -0.024 0.000 0.189 288 E C 0.838 177.477 176.600 0.066 0.000 0.979 288 E CA 1.079 57.494 56.400 0.025 0.000 0.803 288 E CB 0.291 29.988 29.700 -0.005 0.000 0.761 288 E HN 0.485 nan 8.360 nan 0.000 0.451 289 N N 0.018 118.766 118.700 0.079 0.000 2.220 289 N HA 0.092 4.817 4.740 -0.024 0.000 0.195 289 N C -0.750 174.813 175.510 0.088 0.000 1.123 289 N CA 0.019 53.130 53.050 0.101 0.000 0.874 289 N CB 0.820 39.408 38.487 0.167 0.000 0.995 289 N HN 0.021 nan 8.380 nan 0.000 0.498 290 N N 0.204 118.969 118.700 0.109 0.000 2.746 290 N HA -0.158 4.567 4.740 -0.024 0.000 0.250 290 N C -1.175 174.383 175.510 0.080 0.000 1.055 290 N CA 0.926 54.047 53.050 0.118 0.000 0.699 290 N CB -1.205 37.327 38.487 0.076 0.000 0.919 290 N HN 0.409 nan 8.380 nan 0.000 0.548 291 A N -1.154 121.716 122.820 0.083 0.000 2.486 291 A HA 0.858 5.163 4.320 -0.024 0.000 0.289 291 A C -0.365 177.260 177.584 0.069 0.000 1.176 291 A CA -0.496 51.548 52.037 0.011 0.000 0.757 291 A CB 1.914 20.841 19.000 -0.123 0.000 1.337 291 A HN 0.032 nan 8.150 nan 0.000 0.423 292 V N -0.140 119.765 119.914 -0.015 0.000 2.604 292 V HA 0.606 4.712 4.120 -0.024 0.000 0.305 292 V C -1.050 175.076 176.094 0.053 0.000 1.043 292 V CA -0.257 62.150 62.300 0.177 0.000 0.888 292 V CB 1.147 33.139 31.823 0.282 0.000 0.995 292 V HN 0.900 nan 8.190 nan 0.000 0.429 293 W N 2.687 124.099 121.300 0.187 0.000 3.021 293 W HA 0.825 5.471 4.660 -0.024 0.000 0.337 293 W C -0.338 176.191 176.519 0.015 0.000 1.171 293 W CA -1.026 56.434 57.345 0.190 0.000 1.060 293 W CB 1.252 30.981 29.460 0.449 0.000 1.472 293 W HN 0.518 nan 8.180 nan 0.000 0.594 294 K N 0.578 121.059 120.400 0.136 0.000 2.546 294 K HA 0.787 5.093 4.320 -0.024 0.000 0.264 294 K C -1.536 174.926 176.600 -0.230 0.000 0.937 294 K CA -0.745 55.320 56.287 -0.370 0.000 0.833 294 K CB 2.478 34.371 32.500 -1.013 0.000 1.378 294 K HN 0.509 nan 8.250 nan 0.000 0.432 295 F N -1.247 118.400 119.950 -0.504 0.000 2.662 295 F HA 0.534 5.045 4.527 -0.026 0.000 0.312 295 F C -1.249 174.391 175.800 -0.267 0.000 1.113 295 F CA -1.071 56.636 58.000 -0.489 0.000 0.951 295 F CB 1.585 39.999 39.000 -0.977 0.000 1.344 295 F HN 0.320 nan 8.300 nan 0.000 0.462 296 E N 2.473 122.648 120.200 -0.041 0.000 2.200 296 E HA 0.050 4.386 4.350 -0.024 0.000 0.283 296 E C -1.074 175.651 176.600 0.208 0.000 1.015 296 E CA -0.254 56.135 56.400 -0.018 0.000 0.819 296 E CB 1.542 31.264 29.700 0.036 0.000 1.081 296 E HN 0.831 nan 8.360 nan 0.000 0.397 297 W N 3.146 124.387 121.300 -0.098 0.000 2.166 297 W HA 0.041 4.686 4.660 -0.026 0.000 0.364 297 W C 0.806 177.400 176.519 0.124 0.000 1.344 297 W CA -0.484 56.919 57.345 0.096 0.000 1.471 297 W CB 0.856 30.388 29.460 0.121 0.000 1.220 297 W HN 0.499 nan 8.180 nan 0.000 0.666 298 Q N 0.722 119.973 119.800 -0.915 0.000 2.364 298 Q HA -0.113 4.213 4.340 -0.024 0.000 0.207 298 Q C 0.294 176.022 176.000 -0.454 0.000 0.970 298 Q CA 1.138 56.491 55.803 -0.750 0.000 0.888 298 Q CB 0.121 28.248 28.738 -1.019 0.000 0.951 298 Q HN 0.364 nan 8.270 nan 0.000 0.469 299 R N -1.043 119.232 120.500 -0.376 0.000 2.762 299 R HA 0.352 4.678 4.340 -0.024 0.000 0.271 299 R C -1.350 175.065 176.300 0.191 0.000 1.038 299 R CA -0.959 55.113 56.100 -0.046 0.000 0.906 299 R CB 0.498 30.766 30.300 -0.053 0.000 1.259 299 R HN -0.225 nan 8.270 nan 0.000 0.457 300 N N -0.690 118.061 118.700 0.086 0.000 2.444 300 N HA 0.284 5.010 4.740 -0.024 0.000 0.255 300 N C -0.068 175.279 175.510 -0.272 0.000 1.255 300 N CA 0.803 53.861 53.050 0.013 0.000 0.933 300 N CB 0.748 39.223 38.487 -0.020 0.000 1.143 300 N HN 0.685 nan 8.380 nan 0.000 0.453 301 G N -0.170 108.170 108.800 -0.766 0.000 2.562 301 G HA2 0.253 4.198 3.960 -0.024 0.000 0.275 301 G HA3 0.253 4.198 3.960 -0.024 0.000 0.275 301 G C -0.249 174.329 174.900 -0.537 0.000 1.196 301 G CA -0.307 43.847 45.100 -1.577 0.000 0.908 301 G HN 0.453 nan 8.290 nan 0.000 0.524 302 K N 0.301 120.500 120.400 -0.334 0.000 2.368 302 K HA 0.123 4.429 4.320 -0.024 0.000 0.282 302 K C 0.682 177.293 176.600 0.018 0.000 1.035 302 K CA -0.221 56.042 56.287 -0.040 0.000 0.973 302 K CB 0.592 33.154 32.500 0.104 0.000 0.957 302 K HN 0.399 nan 8.250 nan 0.000 0.474 303 K N 3.794 124.242 120.400 0.079 0.000 2.472 303 K HA -0.068 4.237 4.320 -0.024 0.000 0.280 303 K C -0.257 176.493 176.600 0.250 0.000 1.028 303 K CA 0.178 56.535 56.287 0.117 0.000 1.045 303 K CB 0.452 32.997 32.500 0.074 0.000 0.902 303 K HN 0.545 nan 8.250 nan 0.000 0.478 304 Q N 2.578 122.515 119.800 0.229 0.000 2.312 304 Q HA -0.054 4.272 4.340 -0.024 0.000 0.236 304 Q C 0.677 176.907 176.000 0.384 0.000 0.965 304 Q CA -0.010 55.987 55.803 0.324 0.000 0.894 304 Q CB 0.440 29.375 28.738 0.328 0.000 1.225 304 Q HN 0.711 nan 8.270 nan 0.000 0.478 305 Y N 1.745 122.226 120.300 0.302 0.000 2.151 305 Y HA -0.294 4.244 4.550 -0.020 0.000 0.284 305 Y C 2.307 178.247 175.900 0.067 0.000 1.166 305 Y CA 2.109 60.340 58.100 0.218 0.000 1.163 305 Y CB -0.546 37.978 38.460 0.108 0.000 0.974 305 Y HN 0.786 nan 8.280 nan 0.000 0.511 306 C N -0.038 119.244 119.300 -0.030 0.000 2.419 306 C HA -0.098 4.347 4.460 -0.024 0.000 0.283 306 C C 2.037 176.974 174.990 -0.088 0.000 1.373 306 C CA 1.037 59.970 59.018 -0.141 0.000 1.781 306 C CB -1.445 26.337 27.740 0.069 0.000 1.886 306 C HN 0.633 nan 8.230 nan 0.000 0.520 307 E N 1.360 121.555 120.200 -0.008 0.000 2.442 307 E HA 0.025 4.361 4.350 -0.024 0.000 0.195 307 E C 1.054 177.616 176.600 -0.063 0.000 1.030 307 E CA 0.730 57.125 56.400 -0.007 0.000 0.869 307 E CB 0.150 29.875 29.700 0.040 0.000 0.857 307 E HN 0.877 nan 8.360 nan 0.000 0.505 308 T N -1.103 113.380 114.554 -0.119 0.000 2.874 308 T HA 0.422 4.757 4.350 -0.024 0.000 0.281 308 T C 0.137 174.737 174.700 -0.166 0.000 0.994 308 T CA -0.678 61.330 62.100 -0.154 0.000 1.015 308 T CB 1.126 69.879 68.868 -0.193 0.000 1.028 308 T HN -0.072 nan 8.240 nan 0.000 0.523 309 L N 2.256 123.403 121.223 -0.127 0.000 2.272 309 L HA 0.412 4.737 4.340 -0.024 0.000 0.289 309 L C 1.708 178.497 176.870 -0.136 0.000 1.032 309 L CA -0.842 53.938 54.840 -0.100 0.000 0.810 309 L CB 1.576 43.615 42.059 -0.034 0.000 1.205 309 L HN 0.897 nan 8.230 nan 0.000 0.422 310 K N 3.015 123.280 120.400 -0.224 0.000 2.097 310 K HA -0.085 4.220 4.320 -0.024 0.000 0.206 310 K C 0.695 177.026 176.600 -0.448 0.000 1.049 310 K CA 1.661 57.708 56.287 -0.400 0.000 0.933 310 K CB 0.124 32.243 32.500 -0.636 0.000 0.717 310 K HN 0.426 nan 8.250 nan 0.000 0.442 311 F N 1.022 120.962 119.950 -0.018 0.000 2.819 311 F HA 0.319 4.834 4.527 -0.021 0.000 0.294 311 F C 0.917 176.713 175.800 -0.006 0.000 1.166 311 F CA -0.520 57.475 58.000 -0.008 0.000 1.374 311 F CB 0.366 39.360 39.000 -0.009 0.000 0.956 311 F HN -0.018 nan 8.300 nan 0.000 0.509 312 G N -0.061 108.799 108.800 0.099 0.000 2.580 312 G HA2 0.379 4.325 3.960 -0.024 0.000 0.278 312 G HA3 0.379 4.325 3.960 -0.024 0.000 0.278 312 G C 1.048 176.005 174.900 0.094 0.000 1.212 312 G CA -0.427 44.716 45.100 0.073 0.000 0.939 312 G HN 0.226 nan 8.290 nan 0.000 0.513 313 I N -1.036 119.588 120.570 0.091 0.000 2.494 313 I HA 0.145 4.301 4.170 -0.024 0.000 0.250 313 I C 0.469 176.789 176.117 0.339 0.000 1.112 313 I CA 0.312 61.706 61.300 0.156 0.000 1.438 313 I CB -0.063 37.986 38.000 0.080 0.000 1.111 313 I HN 0.128 nan 8.210 nan 0.000 0.431 314 F N 0.000 119.940 119.950 -0.017 0.000 2.286 314 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 314 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 314 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574