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 1w5o_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVCLCPFTTH GQCGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSASNLGK GNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRRG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.491 175.510 -0.032 0.000 1.280 7 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 7 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 8 R N 0.671 121.166 120.500 -0.008 0.000 2.370 8 R HA 0.598 4.938 4.340 -0.000 0.000 0.309 8 R C -0.881 175.442 176.300 0.038 0.000 1.059 8 R CA 0.000 56.108 56.100 0.013 0.000 0.981 8 R CB 0.415 30.730 30.300 0.025 0.000 0.972 8 R HN 0.497 nan 8.270 nan 0.000 0.437 9 A N 3.278 126.137 122.820 0.065 0.000 2.455 9 A HA 0.235 4.555 4.320 -0.000 0.000 0.300 9 A C -1.368 176.337 177.584 0.202 0.000 1.040 9 A CA -0.790 51.318 52.037 0.117 0.000 0.697 9 A CB 0.836 19.884 19.000 0.080 0.000 1.265 9 A HN 0.729 nan 8.150 nan 0.000 0.407 10 Y N 4.330 124.678 120.300 0.080 0.000 2.702 10 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 10 Y C -1.049 174.922 175.900 0.118 0.000 1.235 10 Y CA -0.152 57.997 58.100 0.081 0.000 1.492 10 Y CB 0.895 39.380 38.460 0.042 0.000 1.308 10 Y HN 0.543 nan 8.280 nan 0.000 0.589 11 P HA 0.017 nan 4.420 nan 0.000 0.261 11 P C 0.512 177.625 177.300 -0.311 0.000 1.268 11 P CA 0.588 63.188 63.100 -0.833 0.000 0.833 11 P CB 0.089 31.139 31.700 -1.084 0.000 1.231 12 Y N 1.248 121.445 120.300 -0.171 0.000 2.128 12 Y HA -0.095 4.455 4.550 -0.000 0.000 0.284 12 Y C 1.185 177.055 175.900 -0.050 0.000 1.154 12 Y CA 1.356 59.404 58.100 -0.088 0.000 1.149 12 Y CB -1.093 37.336 38.460 -0.052 0.000 0.976 12 Y HN -0.122 nan 8.280 nan 0.000 0.505 13 T N 2.528 117.181 114.554 0.166 0.000 2.733 13 T HA 0.443 4.793 4.350 -0.000 0.000 0.294 13 T C -0.271 174.501 174.700 0.120 0.000 0.956 13 T CA -0.619 61.547 62.100 0.110 0.000 0.987 13 T CB 0.532 69.462 68.868 0.103 0.000 0.920 13 T HN 0.049 nan 8.240 nan 0.000 0.470 14 R N 3.237 123.790 120.500 0.089 0.000 2.371 14 R HA 0.342 4.682 4.340 -0.000 0.000 0.312 14 R C 0.804 177.146 176.300 0.070 0.000 0.980 14 R CA -0.483 55.688 56.100 0.117 0.000 0.867 14 R CB 1.010 31.360 30.300 0.084 0.000 1.163 14 R HN 0.580 nan 8.270 nan 0.000 0.492 15 L N 2.060 123.323 121.223 0.066 0.000 2.456 15 L HA -0.059 4.281 4.340 -0.000 0.000 0.224 15 L C 1.863 178.740 176.870 0.013 0.000 1.148 15 L CA 1.083 55.941 54.840 0.031 0.000 0.825 15 L CB -0.191 41.882 42.059 0.022 0.000 0.937 15 L HN 0.436 nan 8.230 nan 0.000 0.450 16 R N -0.147 120.366 120.500 0.022 0.000 2.293 16 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 16 R C 2.223 178.520 176.300 -0.006 0.000 1.091 16 R CA 0.638 56.742 56.100 0.007 0.000 1.004 16 R CB -0.208 30.101 30.300 0.015 0.000 0.865 16 R HN 0.412 nan 8.270 nan 0.000 0.469 17 R N 0.472 120.971 120.500 -0.001 0.000 2.066 17 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 17 R C 1.674 177.947 176.300 -0.045 0.000 1.131 17 R CA 1.196 57.289 56.100 -0.011 0.000 0.955 17 R CB -0.322 29.978 30.300 0.001 0.000 0.851 17 R HN 0.227 nan 8.270 nan 0.000 0.432 18 N N 0.964 119.630 118.700 -0.056 0.000 2.364 18 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 18 N C 1.433 176.865 175.510 -0.130 0.000 1.022 18 N CA 1.039 54.025 53.050 -0.107 0.000 0.883 18 N CB -0.127 38.310 38.487 -0.084 0.000 0.965 18 N HN 0.260 nan 8.380 nan 0.000 0.438 19 R N 0.243 120.693 120.500 -0.082 0.000 2.313 19 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 19 R C 1.751 178.007 176.300 -0.074 0.000 0.958 19 R CA 0.057 56.111 56.100 -0.076 0.000 1.047 19 R CB 0.111 30.384 30.300 -0.045 0.000 0.955 19 R HN 0.038 nan 8.270 nan 0.000 0.481 20 R N 1.265 121.721 120.500 -0.074 0.000 2.092 20 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 20 R C -0.224 176.057 176.300 -0.032 0.000 1.119 20 R CA 1.363 57.442 56.100 -0.036 0.000 0.970 20 R CB 0.168 30.460 30.300 -0.012 0.000 0.864 20 R HN 0.051 nan 8.270 nan 0.000 0.440 21 D N -1.314 119.033 120.400 -0.088 0.000 2.601 21 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 21 D C -0.348 175.880 176.300 -0.121 0.000 1.106 21 D CA -0.435 53.538 54.000 -0.045 0.000 0.873 21 D CB 1.700 42.557 40.800 0.094 0.000 1.515 21 D HN -0.071 nan 8.370 nan 0.000 0.468 22 D N 0.550 120.943 120.400 -0.012 0.000 2.123 22 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 22 D C 1.911 178.191 176.300 -0.034 0.000 0.992 22 D CA 1.451 55.444 54.000 -0.013 0.000 0.833 22 D CB -0.083 40.742 40.800 0.042 0.000 0.954 22 D HN 0.474 nan 8.370 nan 0.000 0.455 23 F N 0.567 120.517 119.950 0.000 0.000 2.171 23 F HA -0.076 4.451 4.527 0.000 0.000 0.300 23 F C 2.301 178.102 175.800 0.001 0.000 1.090 23 F CA 1.536 59.536 58.000 0.001 0.000 1.293 23 F CB -1.095 37.906 39.000 0.001 0.000 1.013 23 F HN 0.014 nan 8.300 nan 0.000 0.486 24 S N 0.566 115.476 115.700 -1.317 0.000 2.414 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 24 S C 1.961 176.338 174.600 -0.373 0.000 1.022 24 S CA 0.347 58.003 58.200 -0.906 0.000 0.958 24 S CB -0.659 61.947 63.200 -0.990 0.000 0.797 24 S HN 0.487 nan 8.310 nan 0.000 0.493 25 R N 1.333 121.662 120.500 -0.286 0.000 2.096 25 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 25 R C 2.710 178.951 176.300 -0.098 0.000 1.127 25 R CA 1.476 57.488 56.100 -0.147 0.000 0.968 25 R CB -0.295 29.942 30.300 -0.105 0.000 0.861 25 R HN 0.451 nan 8.270 nan 0.000 0.440 26 R N 0.547 120.996 120.500 -0.083 0.000 2.073 26 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 26 R C 2.388 178.675 176.300 -0.022 0.000 1.134 26 R CA 1.204 57.287 56.100 -0.030 0.000 0.952 26 R CB -0.407 29.899 30.300 0.011 0.000 0.850 26 R HN 0.185 nan 8.270 nan 0.000 0.433 27 L N 0.558 121.764 121.223 -0.029 0.000 2.083 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 27 L C 2.245 179.103 176.870 -0.020 0.000 1.083 27 L CA 1.072 55.910 54.840 -0.003 0.000 0.752 27 L CB -0.279 41.788 42.059 0.013 0.000 0.899 27 L HN 0.199 nan 8.230 nan 0.000 0.433 28 V N -3.168 116.718 119.914 -0.047 0.000 3.650 28 V HA 0.091 4.211 4.120 -0.000 0.000 0.271 28 V C 1.280 177.355 176.094 -0.032 0.000 1.281 28 V CA -0.333 61.945 62.300 -0.038 0.000 1.120 28 V CB -0.540 31.254 31.823 -0.049 0.000 0.856 28 V HN 0.249 nan 8.190 nan 0.000 0.443 29 R N 1.493 121.974 120.500 -0.032 0.000 2.480 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.303 29 R C 0.970 177.258 176.300 -0.020 0.000 0.985 29 R CA 0.660 56.743 56.100 -0.027 0.000 1.051 29 R CB 0.283 30.568 30.300 -0.024 0.000 0.935 29 R HN 0.589 nan 8.270 nan 0.000 0.410 30 E N 2.439 122.627 120.200 -0.020 0.000 2.318 30 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 30 E C -0.213 176.379 176.600 -0.013 0.000 0.998 30 E CA 0.462 56.852 56.400 -0.016 0.000 0.859 30 E CB 0.279 29.970 29.700 -0.016 0.000 0.812 30 E HN 0.557 nan 8.360 nan 0.000 0.492 31 N N 0.103 118.794 118.700 -0.015 0.000 2.264 31 N HA 0.320 5.060 4.740 -0.000 0.000 0.288 31 N C -1.465 174.037 175.510 -0.012 0.000 1.094 31 N CA -0.338 52.705 53.050 -0.013 0.000 0.817 31 N CB 2.954 41.433 38.487 -0.013 0.000 1.604 31 N HN -0.218 nan 8.380 nan 0.000 0.473 32 V N 1.738 121.646 119.914 -0.009 0.000 2.686 32 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 32 V C -0.454 175.638 176.094 -0.005 0.000 1.065 32 V CA -0.810 61.486 62.300 -0.007 0.000 0.894 32 V CB 2.477 34.297 31.823 -0.005 0.000 1.004 32 V HN 0.524 nan 8.190 nan 0.000 0.424 33 L N 5.104 126.326 121.223 -0.002 0.000 2.349 33 L HA 0.769 5.109 4.340 -0.000 0.000 0.275 33 L C 0.441 177.312 176.870 0.002 0.000 1.115 33 L CA 0.976 55.818 54.840 0.003 0.000 0.820 33 L CB 1.494 43.559 42.059 0.010 0.000 1.135 33 L HN 0.973 nan 8.230 nan 0.000 0.445 34 T N 0.957 115.511 114.554 0.000 0.000 2.887 34 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 34 T C 0.690 175.390 174.700 0.001 0.000 1.087 34 T CA -0.138 61.963 62.100 0.001 0.000 1.009 34 T CB 1.229 70.097 68.868 0.000 0.000 1.203 34 T HN 0.397 nan 8.240 nan 0.000 0.518 35 V N 0.849 120.765 119.914 0.004 0.000 2.720 35 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 35 V C 1.589 177.680 176.094 -0.005 0.000 1.082 35 V CA 2.086 64.387 62.300 0.001 0.000 1.101 35 V CB -1.031 30.797 31.823 0.008 0.000 0.693 35 V HN 0.891 nan 8.190 nan 0.000 0.479 36 D N 0.325 120.724 120.400 -0.002 0.000 2.351 36 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 36 D C 1.316 177.611 176.300 -0.008 0.000 0.968 36 D CA 1.049 55.048 54.000 -0.002 0.000 0.899 36 D CB -0.138 40.662 40.800 0.000 0.000 0.907 36 D HN 0.554 nan 8.370 nan 0.000 0.514 37 D N -0.377 120.013 120.400 -0.017 0.000 2.369 37 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 37 D C 0.435 176.713 176.300 -0.036 0.000 1.077 37 D CA 0.009 53.988 54.000 -0.035 0.000 0.842 37 D CB 0.922 41.701 40.800 -0.034 0.000 0.947 37 D HN 0.205 nan 8.370 nan 0.000 0.509 38 L N 1.063 122.266 121.223 -0.034 0.000 2.307 38 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 38 L C -0.197 176.614 176.870 -0.098 0.000 1.023 38 L CA -0.619 54.183 54.840 -0.063 0.000 0.810 38 L CB 2.209 44.236 42.059 -0.054 0.000 1.231 38 L HN -0.326 nan 8.230 nan 0.000 0.423 39 I N 3.776 124.251 120.570 -0.158 0.000 2.466 39 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 39 I C -0.901 175.021 176.117 -0.324 0.000 1.026 39 I CA -0.678 60.492 61.300 -0.217 0.000 1.078 39 I CB 2.474 40.344 38.000 -0.217 0.000 1.249 39 I HN 0.342 nan 8.210 nan 0.000 0.429 40 L N 9.888 130.885 121.223 -0.377 0.000 2.257 40 L HA 0.596 4.936 4.340 -0.000 0.000 0.290 40 L C -2.521 174.054 176.870 -0.491 0.000 1.044 40 L CA -1.837 52.703 54.840 -0.501 0.000 0.810 40 L CB 0.627 42.260 42.059 -0.709 0.000 1.193 40 L HN 0.230 nan 8.230 nan 0.000 0.425 41 P HA 0.352 nan 4.420 nan 0.000 0.284 41 P C -1.405 175.707 177.300 -0.314 0.000 1.253 41 P CA -0.296 62.598 63.100 -0.344 0.000 0.800 41 P CB 1.452 32.879 31.700 -0.455 0.000 0.961 42 V N 3.219 123.004 119.914 -0.215 0.000 2.760 42 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 42 V C -0.600 175.380 176.094 -0.191 0.000 1.077 42 V CA -0.476 61.714 62.300 -0.184 0.000 0.910 42 V CB 1.523 33.308 31.823 -0.063 0.000 1.008 42 V HN 0.293 nan 8.190 nan 0.000 0.424 43 F N 2.936 122.992 119.950 0.175 0.000 2.410 43 F HA 0.624 5.151 4.527 0.000 0.000 0.349 43 F C 0.205 176.056 175.800 0.086 0.000 1.117 43 F CA -0.682 57.389 58.000 0.118 0.000 1.104 43 F CB 1.660 40.665 39.000 0.008 0.000 1.122 43 F HN 0.169 nan 8.300 nan 0.000 0.483 44 V N 5.506 125.559 119.914 0.231 0.000 2.409 44 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 44 V C 0.028 176.189 176.094 0.111 0.000 1.020 44 V CA -0.839 61.548 62.300 0.145 0.000 0.848 44 V CB 1.448 33.333 31.823 0.103 0.000 0.990 44 V HN 0.560 nan 8.190 nan 0.000 0.430 45 L N 2.785 124.061 121.223 0.088 0.000 2.399 45 L HA 0.529 4.869 4.340 -0.000 0.000 0.265 45 L C 0.411 177.309 176.870 0.047 0.000 1.089 45 L CA -0.494 54.379 54.840 0.056 0.000 0.802 45 L CB 1.025 43.110 42.059 0.044 0.000 1.180 45 L HN 0.543 nan 8.230 nan 0.000 0.454 46 D N 0.103 120.524 120.400 0.035 0.000 2.371 46 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 46 D C 0.363 176.677 176.300 0.024 0.000 1.218 46 D CA 1.165 55.183 54.000 0.030 0.000 0.945 46 D CB 1.327 42.141 40.800 0.024 0.000 1.137 46 D HN 0.713 nan 8.370 nan 0.000 0.464 47 G N -0.870 107.942 108.800 0.020 0.000 2.660 47 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.247 47 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.247 47 G C -1.215 173.695 174.900 0.017 0.000 1.328 47 G CA -0.237 44.872 45.100 0.016 0.000 0.884 47 G HN 0.637 nan 8.290 nan 0.000 0.531 48 V N 0.439 120.361 119.914 0.013 0.000 2.789 48 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 48 V C 0.700 176.801 176.094 0.011 0.000 1.073 48 V CA 0.448 62.755 62.300 0.012 0.000 0.921 48 V CB 1.709 33.536 31.823 0.007 0.000 1.009 48 V HN 1.924 nan 8.190 nan 0.000 0.426 49 N N 2.737 121.444 118.700 0.011 0.000 2.727 49 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 49 N C -0.233 175.285 175.510 0.013 0.000 1.048 49 N CA 0.744 53.800 53.050 0.010 0.000 0.714 49 N CB -0.373 38.118 38.487 0.006 0.000 0.959 49 N HN 0.690 nan 8.380 nan 0.000 0.544 50 Q N 0.679 120.490 119.800 0.018 0.000 2.293 50 Q HA 0.512 4.852 4.340 -0.000 0.000 0.261 50 Q C -0.094 175.923 176.000 0.028 0.000 0.960 50 Q CA -0.131 55.684 55.803 0.020 0.000 0.882 50 Q CB 1.520 30.269 28.738 0.019 0.000 1.275 50 Q HN 0.310 nan 8.270 nan 0.000 0.445 51 R N 1.591 122.106 120.500 0.025 0.000 2.510 51 R HA 0.414 4.754 4.340 -0.000 0.000 0.287 51 R C -0.854 175.461 176.300 0.025 0.000 1.084 51 R CA -0.391 55.729 56.100 0.035 0.000 0.934 51 R CB 1.967 32.288 30.300 0.035 0.000 1.201 51 R HN 0.512 nan 8.270 nan 0.000 0.431 52 E N 1.468 121.683 120.200 0.025 0.000 2.218 52 E HA 0.273 4.623 4.350 -0.000 0.000 0.263 52 E C -0.839 175.762 176.600 0.002 0.000 0.879 52 E CA -0.578 55.824 56.400 0.004 0.000 0.762 52 E CB 2.433 32.124 29.700 -0.016 0.000 1.166 52 E HN 0.325 nan 8.360 nan 0.000 0.415 53 S N 2.135 117.835 115.700 -0.000 0.000 2.585 53 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 53 S C 0.164 174.743 174.600 -0.035 0.000 1.339 53 S CA -0.148 58.050 58.200 -0.002 0.000 1.028 53 S CB 0.311 63.514 63.200 0.004 0.000 0.906 53 S HN 0.346 nan 8.310 nan 0.000 0.528 54 I N 4.061 124.604 120.570 -0.045 0.000 2.390 54 I HA 0.253 4.423 4.170 -0.000 0.000 0.283 54 I C -1.840 174.244 176.117 -0.054 0.000 1.016 54 I CA -2.132 59.114 61.300 -0.091 0.000 1.151 54 I CB 1.859 39.764 38.000 -0.158 0.000 1.293 54 I HN 0.428 nan 8.210 nan 0.000 0.458 55 P HA -0.176 nan 4.420 nan 0.000 0.216 55 P C 1.317 178.603 177.300 -0.023 0.000 1.150 55 P CA 1.244 64.326 63.100 -0.029 0.000 0.843 55 P CB 0.137 31.818 31.700 -0.033 0.000 0.787 56 S N -2.579 113.098 115.700 -0.037 0.000 2.603 56 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 56 S C 0.884 175.491 174.600 0.011 0.000 0.967 56 S CA 0.257 58.446 58.200 -0.018 0.000 0.920 56 S CB -0.761 62.422 63.200 -0.030 0.000 0.773 56 S HN 0.061 nan 8.310 nan 0.000 0.529 57 M N 1.911 121.518 119.600 0.012 0.000 2.353 57 M HA 0.369 4.849 4.480 -0.000 0.000 0.218 57 M C -3.121 173.277 176.300 0.163 0.000 1.044 57 M CA -1.758 53.605 55.300 0.105 0.000 0.615 57 M CB 1.774 34.328 32.600 -0.077 0.000 1.531 57 M HN -0.170 nan 8.290 nan 0.000 0.378 58 P HA 0.098 nan 4.420 nan 0.000 0.263 58 P C 1.022 178.448 177.300 0.210 0.000 1.195 58 P CA 1.340 64.513 63.100 0.123 0.000 0.762 58 P CB 0.623 32.357 31.700 0.057 0.000 0.799 59 G N 1.351 110.243 108.800 0.153 0.000 2.195 59 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 59 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 59 G C -0.042 174.950 174.900 0.153 0.000 0.984 59 G CA -0.143 45.064 45.100 0.179 0.000 0.633 59 G HN 0.529 nan 8.290 nan 0.000 0.525 60 V N 1.145 121.119 119.914 0.100 0.000 2.427 60 V HA 0.636 4.756 4.120 -0.000 0.000 0.286 60 V C 0.101 176.240 176.094 0.075 0.000 1.034 60 V CA -0.558 61.771 62.300 0.048 0.000 0.893 60 V CB 1.674 33.446 31.823 -0.086 0.000 0.982 60 V HN 0.366 nan 8.190 nan 0.000 0.452 61 E N 3.435 123.708 120.200 0.122 0.000 2.238 61 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 61 E C -0.884 175.816 176.600 0.167 0.000 0.887 61 E CA -0.961 55.507 56.400 0.113 0.000 0.769 61 E CB 2.384 32.149 29.700 0.108 0.000 1.187 61 E HN 0.559 nan 8.360 nan 0.000 0.416 62 R N 1.996 122.571 120.500 0.125 0.000 2.490 62 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 62 R C -0.337 176.037 176.300 0.123 0.000 1.077 62 R CA -0.021 56.172 56.100 0.155 0.000 1.065 62 R CB 0.418 30.760 30.300 0.071 0.000 1.003 62 R HN 0.315 nan 8.270 nan 0.000 0.470 63 L N 1.578 122.885 121.223 0.141 0.000 2.410 63 L HA 0.322 4.662 4.340 -0.000 0.000 0.270 63 L C 0.203 177.128 176.870 0.093 0.000 0.983 63 L CA -0.912 53.995 54.840 0.112 0.000 0.822 63 L CB 2.251 44.395 42.059 0.141 0.000 1.285 63 L HN 0.786 nan 8.230 nan 0.000 0.409 64 S N 1.540 117.279 115.700 0.064 0.000 2.596 64 S HA 0.309 4.779 4.470 -0.000 0.000 0.260 64 S C 1.178 175.812 174.600 0.056 0.000 1.336 64 S CA -0.577 57.655 58.200 0.054 0.000 0.993 64 S CB 1.080 64.302 63.200 0.036 0.000 0.923 64 S HN 0.542 nan 8.310 nan 0.000 0.567 65 I N 1.466 122.066 120.570 0.050 0.000 2.226 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 65 I C 2.412 178.554 176.117 0.042 0.000 1.100 65 I CA 1.639 62.970 61.300 0.052 0.000 1.374 65 I CB -0.588 37.438 38.000 0.043 0.000 1.057 65 I HN 0.832 nan 8.210 nan 0.000 0.413 66 D N 0.591 121.008 120.400 0.027 0.000 2.123 66 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 66 D C 1.832 178.139 176.300 0.011 0.000 0.992 66 D CA 1.358 55.368 54.000 0.016 0.000 0.833 66 D CB -0.537 40.268 40.800 0.008 0.000 0.954 66 D HN 0.352 nan 8.370 nan 0.000 0.455 67 Q N -0.011 119.799 119.800 0.016 0.000 2.123 67 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 67 Q C 2.489 178.481 176.000 -0.014 0.000 0.966 67 Q CA 0.270 56.074 55.803 0.003 0.000 0.845 67 Q CB -0.527 28.222 28.738 0.019 0.000 0.907 67 Q HN 0.355 nan 8.270 nan 0.000 0.439 68 L N 0.533 121.774 121.223 0.030 0.000 2.046 68 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 68 L C 2.074 178.934 176.870 -0.018 0.000 1.077 68 L CA 1.456 56.323 54.840 0.045 0.000 0.747 68 L CB -0.591 41.544 42.059 0.128 0.000 0.896 68 L HN 0.126 nan 8.230 nan 0.000 0.432 69 L N -0.976 120.275 121.223 0.047 0.000 2.083 69 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 69 L C 2.503 179.416 176.870 0.072 0.000 1.083 69 L CA 1.540 56.454 54.840 0.123 0.000 0.752 69 L CB -0.503 41.607 42.059 0.085 0.000 0.899 69 L HN 0.303 nan 8.230 nan 0.000 0.433 70 I N -0.658 119.893 120.570 -0.032 0.000 2.202 70 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 70 I C 2.575 178.553 176.117 -0.232 0.000 1.091 70 I CA 1.039 62.291 61.300 -0.079 0.000 1.368 70 I CB -0.288 37.672 38.000 -0.067 0.000 1.058 70 I HN 0.227 nan 8.210 nan 0.000 0.410 71 E N 0.943 120.906 120.200 -0.396 0.000 2.153 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 71 E C 2.288 178.042 176.600 -1.410 0.000 0.988 71 E CA 1.359 57.273 56.400 -0.810 0.000 0.811 71 E CB -0.326 28.893 29.700 -0.802 0.000 0.746 71 E HN 0.504 nan 8.360 nan 0.000 0.466 72 A N 1.379 123.547 122.820 -1.086 0.000 2.015 72 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 72 A C 2.104 179.246 177.584 -0.736 0.000 1.163 72 A CA 1.604 53.123 52.037 -0.863 0.000 0.646 72 A CB -0.462 18.274 19.000 -0.439 0.000 0.806 72 A HN 0.344 nan 8.150 nan 0.000 0.448 73 E N 0.389 120.365 120.200 -0.374 0.000 2.110 73 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 73 E C 1.684 178.174 176.600 -0.184 0.000 0.988 73 E CA 1.588 57.915 56.400 -0.122 0.000 0.804 73 E CB -0.181 29.578 29.700 0.098 0.000 0.745 73 E HN 0.766 nan 8.360 nan 0.000 0.458 74 E N -0.387 119.648 120.200 -0.275 0.000 2.112 74 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 74 E C 1.861 178.434 176.600 -0.045 0.000 0.979 74 E CA 0.769 57.072 56.400 -0.162 0.000 0.814 74 E CB -0.200 29.399 29.700 -0.168 0.000 0.762 74 E HN 0.445 nan 8.360 nan 0.000 0.460 75 W N 0.827 122.057 121.300 -0.117 0.000 2.335 75 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 75 W C 2.183 178.611 176.519 -0.151 0.000 1.213 75 W CA 0.404 57.671 57.345 -0.130 0.000 1.274 75 W CB -1.245 28.121 29.460 -0.156 0.000 1.148 75 W HN -0.043 nan 8.180 nan 0.000 0.498 76 V N 1.068 120.962 119.914 -0.032 0.000 2.343 76 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 76 V C 2.608 178.697 176.094 -0.008 0.000 1.051 76 V CA 2.359 64.611 62.300 -0.079 0.000 1.036 76 V CB -1.600 30.083 31.823 -0.233 0.000 0.654 76 V HN 0.141 nan 8.190 nan 0.000 0.451 77 A N -0.341 122.476 122.820 -0.005 0.000 1.978 77 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 77 A C 2.121 179.725 177.584 0.033 0.000 1.170 77 A CA 1.700 53.749 52.037 0.020 0.000 0.636 77 A CB -0.533 18.477 19.000 0.015 0.000 0.810 77 A HN 0.542 nan 8.150 nan 0.000 0.448 78 L N -1.562 119.691 121.223 0.050 0.000 2.552 78 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 78 L C 1.726 178.621 176.870 0.042 0.000 1.146 78 L CA 0.604 55.478 54.840 0.057 0.000 0.858 78 L CB -0.151 41.961 42.059 0.088 0.000 0.969 78 L HN 0.595 nan 8.230 nan 0.000 0.451 79 G N 0.428 109.248 108.800 0.034 0.000 2.157 79 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 79 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 79 G C 0.258 175.165 174.900 0.012 0.000 0.982 79 G CA -0.407 44.706 45.100 0.022 0.000 0.650 79 G HN 0.240 nan 8.290 nan 0.000 0.527 80 I N 2.125 122.703 120.570 0.014 0.000 2.662 80 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 80 I C 0.001 176.101 176.117 -0.029 0.000 1.161 80 I CA -1.420 59.868 61.300 -0.020 0.000 1.415 80 I CB 1.065 39.038 38.000 -0.045 0.000 1.385 80 I HN -0.031 nan 8.210 nan 0.000 0.552 81 P HA -0.023 nan 4.420 nan 0.000 0.219 81 P C 0.009 177.283 177.300 -0.044 0.000 1.150 81 P CA 0.868 63.952 63.100 -0.026 0.000 0.814 81 P CB 0.368 32.060 31.700 -0.012 0.000 0.787 82 A N -1.101 121.672 122.820 -0.078 0.000 2.594 82 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 82 A C -1.433 176.053 177.584 -0.162 0.000 1.071 82 A CA -0.652 51.323 52.037 -0.104 0.000 0.685 82 A CB 0.690 19.622 19.000 -0.113 0.000 1.285 82 A HN -0.039 nan 8.150 nan 0.000 0.405 83 L N 0.620 121.745 121.223 -0.164 0.000 2.334 83 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 83 L C 0.297 177.030 176.870 -0.227 0.000 1.013 83 L CA -0.881 53.825 54.840 -0.222 0.000 0.816 83 L CB 2.078 44.039 42.059 -0.162 0.000 1.278 83 L HN 0.866 nan 8.230 nan 0.000 0.431 84 A N 3.480 126.139 122.820 -0.268 0.000 2.291 84 A HA 0.709 5.029 4.320 -0.000 0.000 0.311 84 A C -0.690 176.651 177.584 -0.405 0.000 1.224 84 A CA -0.469 51.380 52.037 -0.315 0.000 0.821 84 A CB 0.634 19.493 19.000 -0.235 0.000 1.172 84 A HN 0.636 nan 8.150 nan 0.000 0.494 85 L N 2.163 123.084 121.223 -0.503 0.000 2.292 85 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 85 L C -1.199 175.239 176.870 -0.720 0.000 1.065 85 L CA -0.160 54.432 54.840 -0.414 0.000 0.806 85 L CB 0.857 42.764 42.059 -0.253 0.000 1.175 85 L HN 0.647 nan 8.230 nan 0.000 0.431 86 F N 3.946 123.884 119.950 -0.019 0.000 2.500 86 F HA 0.380 4.907 4.527 0.000 0.000 0.349 86 F C -2.084 173.771 175.800 0.092 0.000 1.127 86 F CA -2.315 55.731 58.000 0.075 0.000 0.998 86 F CB 1.520 40.580 39.000 0.099 0.000 1.237 86 F HN 0.252 nan 8.300 nan 0.000 0.439 87 P HA 0.149 nan 4.420 nan 0.000 0.275 87 P C -0.614 176.728 177.300 0.070 0.000 1.227 87 P CA -0.176 63.001 63.100 0.128 0.000 0.781 87 P CB 2.060 33.843 31.700 0.138 0.000 0.906 88 V N 3.739 123.682 119.914 0.049 0.000 2.270 88 V HA 0.125 4.245 4.120 -0.000 0.000 0.263 88 V C 0.766 176.834 176.094 -0.044 0.000 1.066 88 V CA -0.111 62.172 62.300 -0.029 0.000 0.857 88 V CB 0.086 31.895 31.823 -0.024 0.000 1.099 88 V HN 0.537 nan 8.190 nan 0.000 0.476 89 T N 7.620 122.113 114.554 -0.101 0.000 2.870 89 T HA 0.230 4.580 4.350 -0.000 0.000 0.300 89 T C -2.177 172.495 174.700 -0.047 0.000 0.989 89 T CA -0.601 61.459 62.100 -0.066 0.000 1.139 89 T CB 0.922 69.683 68.868 -0.179 0.000 0.920 89 T HN 0.392 nan 8.240 nan 0.000 0.537 90 P HA 0.053 nan 4.420 nan 0.000 0.265 90 P C 1.060 178.347 177.300 -0.021 0.000 1.193 90 P CA -0.171 62.920 63.100 -0.014 0.000 0.765 90 P CB 0.457 32.159 31.700 0.003 0.000 0.823 91 V N 3.287 123.183 119.914 -0.030 0.000 2.317 91 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 91 V C 2.155 178.237 176.094 -0.020 0.000 1.065 91 V CA 2.338 64.619 62.300 -0.032 0.000 1.049 91 V CB -1.015 30.790 31.823 -0.031 0.000 0.651 91 V HN 0.731 nan 8.190 nan 0.000 0.450 92 E N 0.473 120.666 120.200 -0.012 0.000 2.482 92 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 92 E C 1.601 178.200 176.600 -0.001 0.000 1.047 92 E CA 0.859 57.255 56.400 -0.007 0.000 0.869 92 E CB -0.212 29.485 29.700 -0.005 0.000 0.836 92 E HN 0.564 nan 8.360 nan 0.000 0.520 93 K N 0.832 121.236 120.400 0.007 0.000 2.404 93 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 93 K C 0.236 176.858 176.600 0.038 0.000 1.023 93 K CA -0.037 56.264 56.287 0.022 0.000 1.094 93 K CB 0.454 32.981 32.500 0.045 0.000 0.841 93 K HN 0.005 nan 8.250 nan 0.000 0.523 94 K N 1.389 121.797 120.400 0.014 0.000 2.185 94 K HA 0.174 4.494 4.320 -0.000 0.000 0.271 94 K C 0.086 176.678 176.600 -0.012 0.000 1.013 94 K CA -0.195 56.093 56.287 0.002 0.000 0.943 94 K CB 1.374 33.848 32.500 -0.044 0.000 0.998 94 K HN 0.015 nan 8.250 nan 0.000 0.468 95 S N 0.885 116.573 115.700 -0.021 0.000 2.615 95 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 95 S C 0.556 175.136 174.600 -0.033 0.000 1.161 95 S CA -0.990 57.198 58.200 -0.021 0.000 0.817 95 S CB 0.515 63.709 63.200 -0.010 0.000 1.131 95 S HN 0.506 nan 8.310 nan 0.000 0.467 96 L N 0.848 122.074 121.223 0.005 0.000 2.141 96 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 96 L C 1.869 178.776 176.870 0.062 0.000 1.094 96 L CA 1.962 56.833 54.840 0.052 0.000 0.763 96 L CB -0.579 41.529 42.059 0.081 0.000 0.908 96 L HN 0.916 nan 8.230 nan 0.000 0.437 97 D N -0.417 120.006 120.400 0.039 0.000 2.350 97 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 97 D C 1.162 177.485 176.300 0.038 0.000 1.031 97 D CA 0.655 54.685 54.000 0.049 0.000 0.861 97 D CB 0.107 40.938 40.800 0.051 0.000 0.926 97 D HN 0.105 nan 8.370 nan 0.000 0.520 98 A N -0.317 122.510 122.820 0.012 0.000 2.826 98 A HA -0.185 4.135 4.320 -0.000 0.000 0.274 98 A C 1.904 179.386 177.584 -0.170 0.000 1.443 98 A CA 1.235 53.275 52.037 0.006 0.000 0.833 98 A CB -2.234 16.807 19.000 0.069 0.000 1.023 98 A HN 0.842 nan 8.150 nan 0.000 0.600 99 A N -0.741 121.947 122.820 -0.221 0.000 2.024 99 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 99 A C 1.717 178.769 177.584 -0.886 0.000 1.164 99 A CA 2.251 53.929 52.037 -0.598 0.000 0.643 99 A CB -0.312 18.503 19.000 -0.309 0.000 0.806 99 A HN 1.041 nan 8.150 nan 0.000 0.451 100 E N 0.359 120.260 120.200 -0.498 0.000 2.204 100 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 100 E C 1.909 177.994 176.600 -0.858 0.000 0.990 100 E CA 1.239 57.362 56.400 -0.461 0.000 0.821 100 E CB -0.500 29.151 29.700 -0.081 0.000 0.750 100 E HN 0.514 nan 8.360 nan 0.000 0.477 101 A N 0.111 122.167 122.820 -1.273 0.000 1.958 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 101 A C 1.780 179.002 177.584 -0.603 0.000 1.178 101 A CA 1.943 53.157 52.037 -1.372 0.000 0.642 101 A CB -0.924 17.642 19.000 -0.723 0.000 0.816 101 A HN 0.612 nan 8.150 nan 0.000 0.453 102 Y N -2.321 117.763 120.300 -0.358 0.000 2.507 102 Y HA 0.416 4.966 4.550 -0.000 0.000 0.254 102 Y C 0.298 176.112 175.900 -0.143 0.000 1.171 102 Y CA -1.256 56.708 58.100 -0.227 0.000 1.238 102 Y CB -0.872 37.477 38.460 -0.186 0.000 1.148 102 Y HN 0.153 nan 8.280 nan 0.000 0.525 103 N N 4.181 122.729 118.700 -0.252 0.000 2.440 103 N HA 0.026 4.766 4.740 -0.000 0.000 0.265 103 N C -1.808 173.688 175.510 -0.023 0.000 1.239 103 N CA -1.772 51.207 53.050 -0.119 0.000 0.909 103 N CB 1.204 39.596 38.487 -0.158 0.000 1.066 103 N HN 0.090 nan 8.380 nan 0.000 0.474 104 P HA -0.049 nan 4.420 nan 0.000 0.225 104 P C 0.031 177.343 177.300 0.020 0.000 1.148 104 P CA 1.100 64.218 63.100 0.029 0.000 0.779 104 P CB 0.401 32.120 31.700 0.032 0.000 0.780 105 E N -0.516 119.689 120.200 0.008 0.000 2.499 105 E HA 0.210 4.560 4.350 -0.000 0.000 0.199 105 E C 1.105 177.713 176.600 0.013 0.000 1.016 105 E CA -0.143 56.263 56.400 0.010 0.000 0.933 105 E CB -0.001 29.702 29.700 0.006 0.000 1.050 105 E HN 0.117 nan 8.360 nan 0.000 0.462 106 G N 0.938 109.745 108.800 0.011 0.000 2.594 106 G HA2 0.125 4.085 3.960 -0.000 0.000 0.243 106 G HA3 0.125 4.085 3.960 -0.000 0.000 0.243 106 G C 1.282 176.219 174.900 0.062 0.000 1.229 106 G CA -0.514 44.609 45.100 0.038 0.000 0.843 106 G HN 0.073 nan 8.290 nan 0.000 0.578 107 I N 1.444 122.069 120.570 0.092 0.000 2.113 107 I HA -0.344 3.825 4.170 -0.000 0.000 0.242 107 I C 3.129 179.280 176.117 0.058 0.000 1.064 107 I CA 1.958 63.304 61.300 0.077 0.000 1.320 107 I CB -0.286 37.768 38.000 0.091 0.000 1.028 107 I HN 0.551 nan 8.210 nan 0.000 0.406 108 A N -0.058 122.807 122.820 0.074 0.000 1.902 108 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 108 A C 2.200 179.751 177.584 -0.055 0.000 1.181 108 A CA 1.834 53.862 52.037 -0.014 0.000 0.623 108 A CB -0.591 18.396 19.000 -0.022 0.000 0.818 108 A HN 0.426 nan 8.150 nan 0.000 0.443 109 Q N -0.468 119.334 119.800 0.004 0.000 2.079 109 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 109 Q C 2.270 178.274 176.000 0.007 0.000 0.974 109 Q CA 1.673 57.484 55.803 0.015 0.000 0.840 109 Q CB -0.225 28.547 28.738 0.057 0.000 0.898 109 Q HN 0.657 nan 8.270 nan 0.000 0.430 110 R N -0.054 120.455 120.500 0.016 0.000 2.081 110 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 110 R C 2.248 178.556 176.300 0.013 0.000 1.131 110 R CA 1.170 57.280 56.100 0.015 0.000 0.960 110 R CB -0.483 29.830 30.300 0.021 0.000 0.856 110 R HN 0.258 nan 8.270 nan 0.000 0.436 111 A N 0.485 123.312 122.820 0.012 0.000 1.902 111 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 111 A C 2.183 179.772 177.584 0.008 0.000 1.181 111 A CA 1.981 54.028 52.037 0.017 0.000 0.623 111 A CB -0.863 18.148 19.000 0.019 0.000 0.818 111 A HN 0.272 nan 8.150 nan 0.000 0.443 112 T N -0.396 114.144 114.554 -0.023 0.000 2.708 112 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 112 T C 2.077 176.775 174.700 -0.004 0.000 1.037 112 T CA 1.548 63.629 62.100 -0.032 0.000 1.146 112 T CB -0.256 68.567 68.868 -0.077 0.000 0.865 112 T HN 0.480 nan 8.240 nan 0.000 0.435 113 R N 0.720 121.220 120.500 -0.001 0.000 2.105 113 R HA -0.014 4.326 4.340 -0.000 0.000 0.239 113 R C 2.771 179.075 176.300 0.006 0.000 1.135 113 R CA 1.304 57.407 56.100 0.004 0.000 0.967 113 R CB -0.454 29.849 30.300 0.005 0.000 0.861 113 R HN 0.377 nan 8.270 nan 0.000 0.442 114 A N 0.945 123.773 122.820 0.012 0.000 1.898 114 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 114 A C 2.145 179.743 177.584 0.025 0.000 1.181 114 A CA 1.043 53.086 52.037 0.010 0.000 0.620 114 A CB -0.395 18.617 19.000 0.020 0.000 0.819 114 A HN 0.174 nan 8.150 nan 0.000 0.442 115 L N -1.099 120.167 121.223 0.072 0.000 2.109 115 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 115 L C 2.757 179.707 176.870 0.132 0.000 1.086 115 L CA 0.562 55.501 54.840 0.164 0.000 0.760 115 L CB -0.327 41.836 42.059 0.173 0.000 0.910 115 L HN 0.231 nan 8.230 nan 0.000 0.437 116 R N 0.062 120.600 120.500 0.064 0.000 2.096 116 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 116 R C 2.004 178.315 176.300 0.018 0.000 1.127 116 R CA 1.335 57.462 56.100 0.044 0.000 0.968 116 R CB -0.475 29.837 30.300 0.021 0.000 0.861 116 R HN 0.494 nan 8.270 nan 0.000 0.440 117 E N 0.326 120.519 120.200 -0.011 0.000 2.072 117 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 117 E C 2.011 178.545 176.600 -0.110 0.000 0.982 117 E CA 0.801 57.172 56.400 -0.048 0.000 0.803 117 E CB 0.090 29.760 29.700 -0.051 0.000 0.755 117 E HN -0.030 nan 8.360 nan 0.000 0.453 118 R N -0.426 119.961 120.500 -0.188 0.000 2.093 118 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 118 R C -0.089 175.824 176.300 -0.645 0.000 1.101 118 R CA 1.087 56.901 56.100 -0.476 0.000 0.979 118 R CB 0.042 29.945 30.300 -0.663 0.000 0.877 118 R HN 0.085 nan 8.270 nan 0.000 0.441 119 F N -0.058 119.893 119.950 0.002 0.000 2.622 119 F HA 0.415 4.942 4.527 -0.000 0.000 0.338 119 F C -1.897 173.907 175.800 0.007 0.000 1.334 119 F CA -2.591 55.414 58.000 0.008 0.000 1.179 119 F CB 1.883 40.895 39.000 0.019 0.000 1.471 119 F HN -0.040 nan 8.300 nan 0.000 0.576 120 P HA -0.161 nan 4.420 nan 0.000 0.219 120 P C 1.293 178.640 177.300 0.079 0.000 1.146 120 P CA 1.408 64.552 63.100 0.073 0.000 0.808 120 P CB 0.400 32.122 31.700 0.037 0.000 0.779 121 E N -1.206 119.053 120.200 0.099 0.000 2.442 121 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 121 E C 0.620 177.257 176.600 0.061 0.000 1.030 121 E CA -0.113 56.328 56.400 0.069 0.000 0.869 121 E CB -0.284 29.454 29.700 0.063 0.000 0.857 121 E HN 0.205 nan 8.360 nan 0.000 0.505 122 L N 1.348 122.623 121.223 0.088 0.000 2.367 122 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 122 L C 0.459 177.343 176.870 0.023 0.000 1.129 122 L CA -0.021 54.847 54.840 0.047 0.000 0.839 122 L CB 1.024 43.117 42.059 0.056 0.000 1.133 122 L HN -0.075 nan 8.230 nan 0.000 0.453 123 G N 6.279 115.073 108.800 -0.012 0.000 2.380 123 G HA2 0.468 4.428 3.960 -0.000 0.000 0.262 123 G HA3 0.468 4.428 3.960 -0.000 0.000 0.262 123 G C -0.557 174.309 174.900 -0.057 0.000 1.243 123 G CA -0.501 44.578 45.100 -0.036 0.000 0.865 123 G HN 0.507 nan 8.290 nan 0.000 0.513 124 I N 2.970 123.501 120.570 -0.064 0.000 2.389 124 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 124 I C -0.136 175.905 176.117 -0.127 0.000 0.999 124 I CA -1.004 60.243 61.300 -0.089 0.000 1.129 124 I CB 1.513 39.476 38.000 -0.063 0.000 1.288 124 I HN 0.318 nan 8.210 nan 0.000 0.444 125 I N 5.985 126.454 120.570 -0.169 0.000 2.354 125 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 125 I C 0.685 176.660 176.117 -0.237 0.000 1.007 125 I CA -0.417 60.771 61.300 -0.187 0.000 1.167 125 I CB 1.584 39.459 38.000 -0.208 0.000 1.320 125 I HN 0.578 nan 8.210 nan 0.000 0.458 126 T N 0.473 114.897 114.554 -0.217 0.000 2.899 126 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 126 T C -0.410 174.197 174.700 -0.156 0.000 1.004 126 T CA -0.776 61.144 62.100 -0.299 0.000 1.043 126 T CB 1.914 70.455 68.868 -0.545 0.000 1.013 126 T HN 0.438 nan 8.240 nan 0.000 0.518 127 D N 0.776 121.078 120.400 -0.162 0.000 2.274 127 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 127 D C -0.893 175.535 176.300 0.213 0.000 1.104 127 D CA -0.500 53.500 54.000 0.001 0.000 0.840 127 D CB 0.884 41.646 40.800 -0.064 0.000 1.100 127 D HN 0.392 nan 8.370 nan 0.000 0.477 128 V N 5.104 125.120 119.914 0.170 0.000 2.318 128 V HA 0.430 4.550 4.120 -0.000 0.000 0.271 128 V C -0.241 175.904 176.094 0.086 0.000 1.030 128 V CA -0.412 61.968 62.300 0.135 0.000 0.844 128 V CB 0.495 32.357 31.823 0.066 0.000 1.015 128 V HN 0.798 nan 8.190 nan 0.000 0.460 129 C N 4.725 124.110 119.300 0.142 0.000 3.275 129 C HA 0.399 4.859 4.460 -0.000 0.000 0.345 129 C C 0.661 175.791 174.990 0.233 0.000 1.257 129 C CA -0.523 58.565 59.018 0.118 0.000 1.203 129 C CB 1.406 29.191 27.740 0.075 0.000 1.492 129 C HN 0.815 nan 8.230 nan 0.000 0.484 130 L N 2.796 124.126 121.223 0.178 0.000 2.585 130 L HA 0.101 4.441 4.340 -0.000 0.000 0.226 130 L C 2.323 179.322 176.870 0.215 0.000 1.113 130 L CA 0.736 55.738 54.840 0.271 0.000 0.876 130 L CB -0.399 41.746 42.059 0.143 0.000 1.072 130 L HN 0.960 nan 8.230 nan 0.000 0.468 131 C N -0.713 118.657 119.300 0.117 0.000 2.422 131 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 131 C C -0.060 174.878 174.990 -0.086 0.000 1.305 131 C CA 0.206 59.250 59.018 0.044 0.000 1.757 131 C CB -1.903 25.882 27.740 0.076 0.000 1.962 131 C HN 0.280 nan 8.230 nan 0.000 0.499 132 P HA 0.054 nan 4.420 nan 0.000 0.237 132 P C 0.752 177.559 177.300 -0.822 0.000 1.178 132 P CA 1.160 63.893 63.100 -0.611 0.000 0.766 132 P CB -0.267 30.891 31.700 -0.903 0.000 0.876 133 F N -2.027 117.906 119.950 -0.028 0.000 2.746 133 F HA 0.154 4.681 4.527 -0.000 0.000 0.313 133 F C 1.189 176.919 175.800 -0.117 0.000 1.095 133 F CA -0.116 57.846 58.000 -0.063 0.000 1.224 133 F CB -0.819 38.144 39.000 -0.060 0.000 1.060 133 F HN -0.263 nan 8.300 nan 0.000 0.584 134 T N -2.076 112.433 114.554 -0.075 0.000 2.909 134 T HA 0.255 4.605 4.350 -0.000 0.000 0.286 134 T C 1.341 175.842 174.700 -0.332 0.000 1.002 134 T CA 0.046 61.964 62.100 -0.303 0.000 1.074 134 T CB 1.619 70.104 68.868 -0.638 0.000 0.984 134 T HN 0.212 nan 8.240 nan 0.000 0.495 135 T N -0.442 113.915 114.554 -0.328 0.000 2.881 135 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 135 T C 1.500 176.120 174.700 -0.133 0.000 1.068 135 T CA 1.621 63.619 62.100 -0.169 0.000 1.131 135 T CB -0.831 67.995 68.868 -0.071 0.000 0.871 135 T HN 0.968 nan 8.240 nan 0.000 0.479 136 H N 0.090 119.172 119.070 0.019 0.000 2.551 136 H HA 0.530 5.086 4.556 -0.000 0.000 0.266 136 H C 1.861 177.205 175.328 0.026 0.000 0.964 136 H CA -0.194 55.867 56.048 0.022 0.000 1.180 136 H CB -0.632 29.146 29.762 0.026 0.000 1.408 136 H HN 0.442 nan 8.280 nan 0.000 0.563 137 G N -0.011 108.783 108.800 -0.010 0.000 2.184 137 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 137 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 137 G C 0.236 175.245 174.900 0.181 0.000 0.975 137 G CA 0.314 45.451 45.100 0.062 0.000 0.642 137 G HN 0.465 nan 8.290 nan 0.000 0.536 138 Q N -0.842 119.203 119.800 0.409 0.000 2.368 138 Q HA 0.396 4.736 4.340 -0.000 0.000 0.237 138 Q C 1.411 177.540 176.000 0.216 0.000 0.987 138 Q CA 0.126 56.128 55.803 0.332 0.000 0.896 138 Q CB 1.004 29.888 28.738 0.243 0.000 1.241 138 Q HN 0.299 nan 8.270 nan 0.000 0.485 139 C N 0.598 119.976 119.300 0.130 0.000 2.562 139 C HA 0.224 4.684 4.460 -0.000 0.000 0.266 139 C C 1.117 176.059 174.990 -0.081 0.000 1.382 139 C CA 0.315 59.346 59.018 0.023 0.000 1.742 139 C CB -0.747 27.011 27.740 0.030 0.000 1.812 139 C HN 0.760 nan 8.230 nan 0.000 0.559 140 G N -0.699 108.026 108.800 -0.125 0.000 2.949 140 G HA2 0.607 4.567 3.960 -0.000 0.000 0.285 140 G HA3 0.607 4.567 3.960 -0.000 0.000 0.285 140 G C -0.927 173.979 174.900 0.011 0.000 1.395 140 G CA -0.376 44.657 45.100 -0.111 0.000 0.901 140 G HN -0.073 nan 8.290 nan 0.000 0.519 141 I N 0.968 121.531 120.570 -0.012 0.000 2.474 141 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 141 I C 0.300 176.385 176.117 -0.052 0.000 1.048 141 I CA -0.249 61.074 61.300 0.039 0.000 1.383 141 I CB 0.949 38.967 38.000 0.029 0.000 1.412 141 I HN 0.192 nan 8.210 nan 0.000 0.531 142 L N 5.228 126.415 121.223 -0.061 0.000 2.334 142 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 142 L C 0.363 177.216 176.870 -0.029 0.000 1.075 142 L CA -0.845 53.917 54.840 -0.129 0.000 0.804 142 L CB 1.070 42.972 42.059 -0.261 0.000 1.174 142 L HN 0.608 nan 8.230 nan 0.000 0.438 143 D N 0.191 120.597 120.400 0.010 0.000 2.447 143 D HA 0.011 4.651 4.640 -0.000 0.000 0.265 143 D C 0.298 176.618 176.300 0.034 0.000 1.250 143 D CA -0.474 53.553 54.000 0.045 0.000 1.046 143 D CB 0.600 41.455 40.800 0.092 0.000 1.095 143 D HN 0.354 nan 8.370 nan 0.000 0.555 144 D N -1.235 119.187 120.400 0.036 0.000 2.350 144 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 144 D C 0.347 176.664 176.300 0.029 0.000 0.968 144 D CA 0.682 54.698 54.000 0.027 0.000 0.894 144 D CB -0.080 40.733 40.800 0.023 0.000 0.909 144 D HN 0.372 nan 8.370 nan 0.000 0.520 145 D N -0.717 119.708 120.400 0.042 0.000 2.339 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 145 D C 1.408 177.744 176.300 0.060 0.000 1.050 145 D CA 0.352 54.379 54.000 0.045 0.000 0.856 145 D CB 0.688 41.513 40.800 0.040 0.000 0.922 145 D HN 0.214 nan 8.370 nan 0.000 0.518 146 G N 1.349 110.179 108.800 0.049 0.000 2.136 146 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.242 146 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.242 146 G C -0.067 174.868 174.900 0.058 0.000 0.989 146 G CA 0.022 45.132 45.100 0.018 0.000 0.682 146 G HN 0.422 nan 8.290 nan 0.000 0.522 147 Y N 0.733 121.011 120.300 -0.038 0.000 2.310 147 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 147 Y C 0.541 176.412 175.900 -0.048 0.000 1.151 147 Y CA -0.977 57.110 58.100 -0.021 0.000 1.195 147 Y CB 1.571 40.027 38.460 -0.006 0.000 1.210 147 Y HN 0.175 nan 8.280 nan 0.000 0.483 148 V N 8.322 127.794 119.914 -0.738 0.000 2.397 148 V HA 0.025 4.145 4.120 -0.000 0.000 0.262 148 V C 0.216 175.863 176.094 -0.746 0.000 1.047 148 V CA -0.231 61.684 62.300 -0.642 0.000 1.003 148 V CB -0.588 30.855 31.823 -0.633 0.000 1.037 148 V HN 0.623 nan 8.190 nan 0.000 0.480 149 L N 4.455 125.495 121.223 -0.304 0.000 2.455 149 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 149 L C 1.538 178.334 176.870 -0.122 0.000 1.174 149 L CA 0.200 54.981 54.840 -0.100 0.000 0.869 149 L CB 0.084 42.136 42.059 -0.012 0.000 1.130 149 L HN 0.604 nan 8.230 nan 0.000 0.474 150 N N 1.294 119.973 118.700 -0.034 0.000 2.083 150 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 150 N C 1.151 176.637 175.510 -0.040 0.000 1.047 150 N CA 1.497 54.517 53.050 -0.050 0.000 0.845 150 N CB 0.233 38.729 38.487 0.015 0.000 1.025 150 N HN 0.636 nan 8.380 nan 0.000 0.428 151 D N -0.608 119.787 120.400 -0.010 0.000 2.162 151 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 151 D C 2.005 178.293 176.300 -0.019 0.000 0.967 151 D CA 0.406 54.399 54.000 -0.012 0.000 0.840 151 D CB -0.319 40.481 40.800 0.000 0.000 0.972 151 D HN 0.065 nan 8.370 nan 0.000 0.482 152 V N 0.830 120.736 119.914 -0.014 0.000 2.392 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 152 V C 2.375 178.454 176.094 -0.024 0.000 1.059 152 V CA 1.675 63.965 62.300 -0.015 0.000 1.051 152 V CB -0.446 31.375 31.823 -0.003 0.000 0.658 152 V HN 0.152 nan 8.190 nan 0.000 0.455 153 S N -0.266 115.408 115.700 -0.042 0.000 2.368 153 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 153 S C 1.886 176.459 174.600 -0.045 0.000 1.029 153 S CA 1.415 59.584 58.200 -0.050 0.000 0.988 153 S CB -0.295 62.844 63.200 -0.101 0.000 0.838 153 S HN 0.509 nan 8.310 nan 0.000 0.462 154 I N 2.078 122.620 120.570 -0.047 0.000 2.194 154 I HA -0.254 3.916 4.170 -0.000 0.000 0.246 154 I C 1.987 178.077 176.117 -0.044 0.000 1.093 154 I CA 1.245 62.520 61.300 -0.042 0.000 1.355 154 I CB -0.535 37.444 38.000 -0.035 0.000 1.046 154 I HN 0.193 nan 8.210 nan 0.000 0.413 155 D N 0.477 120.851 120.400 -0.043 0.000 2.149 155 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 155 D C 2.304 178.559 176.300 -0.075 0.000 0.990 155 D CA 1.236 55.201 54.000 -0.058 0.000 0.839 155 D CB -0.284 40.486 40.800 -0.051 0.000 0.948 155 D HN 0.211 nan 8.370 nan 0.000 0.460 156 V N 0.916 120.804 119.914 -0.043 0.000 2.379 156 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 156 V C 2.658 178.737 176.094 -0.024 0.000 1.044 156 V CA 0.909 63.201 62.300 -0.013 0.000 1.036 156 V CB -0.512 31.346 31.823 0.058 0.000 0.664 156 V HN 0.166 nan 8.190 nan 0.000 0.453 157 L N -0.249 120.953 121.223 -0.036 0.000 2.079 157 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 157 L C 2.492 179.312 176.870 -0.083 0.000 1.081 157 L CA 1.062 55.871 54.840 -0.051 0.000 0.752 157 L CB -0.717 41.319 42.059 -0.039 0.000 0.896 157 L HN 0.193 nan 8.230 nan 0.000 0.433 158 V N -0.131 119.734 119.914 -0.081 0.000 2.358 158 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 158 V C 2.626 178.646 176.094 -0.125 0.000 1.047 158 V CA 1.721 63.967 62.300 -0.090 0.000 1.035 158 V CB -0.552 31.226 31.823 -0.075 0.000 0.658 158 V HN 0.418 nan 8.190 nan 0.000 0.452 159 R N -0.321 120.083 120.500 -0.160 0.000 2.081 159 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 159 R C 2.396 178.603 176.300 -0.155 0.000 1.131 159 R CA 1.776 57.742 56.100 -0.222 0.000 0.960 159 R CB -0.398 29.603 30.300 -0.499 0.000 0.856 159 R HN 0.613 nan 8.270 nan 0.000 0.436 160 Q N 0.745 120.462 119.800 -0.137 0.000 2.030 160 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 160 Q C 2.125 177.798 176.000 -0.543 0.000 0.986 160 Q CA 1.892 57.525 55.803 -0.283 0.000 0.843 160 Q CB -0.154 28.426 28.738 -0.263 0.000 0.904 160 Q HN 0.374 nan 8.270 nan 0.000 0.420 161 A N 0.807 123.406 122.820 -0.368 0.000 1.908 161 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 161 A C 2.103 179.560 177.584 -0.211 0.000 1.181 161 A CA 1.387 53.253 52.037 -0.286 0.000 0.627 161 A CB -0.785 18.135 19.000 -0.134 0.000 0.818 161 A HN 0.480 nan 8.150 nan 0.000 0.445 162 L N 0.416 121.540 121.223 -0.165 0.000 2.083 162 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 162 L C 3.044 179.841 176.870 -0.121 0.000 1.083 162 L CA 1.612 56.377 54.840 -0.124 0.000 0.752 162 L CB -0.499 41.529 42.059 -0.052 0.000 0.899 162 L HN 0.639 nan 8.230 nan 0.000 0.433 163 S N -1.492 114.141 115.700 -0.111 0.000 2.399 163 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 163 S C 1.746 176.377 174.600 0.052 0.000 1.022 163 S CA 1.108 59.291 58.200 -0.028 0.000 0.983 163 S CB -0.742 62.458 63.200 0.001 0.000 0.803 163 S HN 0.547 nan 8.310 nan 0.000 0.480 164 H N 1.296 120.316 119.070 -0.083 0.000 2.357 164 H HA 0.164 4.720 4.556 -0.000 0.000 0.301 164 H C 2.689 177.934 175.328 -0.139 0.000 1.082 164 H CA 0.742 56.735 56.048 -0.091 0.000 1.342 164 H CB -0.235 29.477 29.762 -0.083 0.000 1.389 164 H HN 0.594 nan 8.280 nan 0.000 0.511 165 A N 1.426 124.179 122.820 -0.112 0.000 1.902 165 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 165 A C 2.079 179.504 177.584 -0.264 0.000 1.181 165 A CA 1.710 53.539 52.037 -0.346 0.000 0.623 165 A CB -0.367 18.106 19.000 -0.878 0.000 0.818 165 A HN 0.453 nan 8.150 nan 0.000 0.443 166 E N -0.256 119.839 120.200 -0.174 0.000 2.118 166 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 166 E C 2.063 178.674 176.600 0.018 0.000 0.992 166 E CA 0.940 57.346 56.400 0.009 0.000 0.804 166 E CB -0.271 29.455 29.700 0.044 0.000 0.741 166 E HN 0.626 nan 8.360 nan 0.000 0.458 167 A N 0.055 122.880 122.820 0.009 0.000 2.168 167 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 167 A C 1.813 179.396 177.584 -0.001 0.000 1.152 167 A CA 1.080 53.124 52.037 0.011 0.000 0.716 167 A CB -0.232 18.778 19.000 0.017 0.000 0.794 167 A HN 0.376 nan 8.150 nan 0.000 0.465 168 G N -2.467 106.327 108.800 -0.010 0.000 2.184 168 G HA2 0.161 4.121 3.960 -0.000 0.000 0.206 168 G HA3 0.161 4.121 3.960 -0.000 0.000 0.206 168 G C 0.407 175.294 174.900 -0.022 0.000 0.995 168 G CA 0.102 45.198 45.100 -0.006 0.000 0.651 168 G HN 1.551 nan 8.290 nan 0.000 0.511 169 A N -0.067 122.728 122.820 -0.041 0.000 2.540 169 A HA 0.533 4.853 4.320 -0.000 0.000 0.239 169 A C 1.278 178.834 177.584 -0.048 0.000 1.061 169 A CA 1.441 53.444 52.037 -0.056 0.000 0.758 169 A CB 0.261 19.217 19.000 -0.074 0.000 0.991 169 A HN 0.516 nan 8.150 nan 0.000 0.502 170 Q N 0.697 120.470 119.800 -0.046 0.000 2.331 170 Q HA 0.172 4.512 4.340 -0.000 0.000 0.203 170 Q C -0.228 175.739 176.000 -0.055 0.000 0.944 170 Q CA 0.884 56.663 55.803 -0.040 0.000 0.892 170 Q CB 0.214 28.931 28.738 -0.034 0.000 0.983 170 Q HN 0.518 nan 8.270 nan 0.000 0.482 171 V N 0.680 120.549 119.914 -0.074 0.000 2.686 171 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 171 V C -0.744 175.308 176.094 -0.071 0.000 1.065 171 V CA -1.203 61.044 62.300 -0.089 0.000 0.894 171 V CB 1.940 33.681 31.823 -0.137 0.000 1.004 171 V HN 0.003 nan 8.190 nan 0.000 0.424 172 V N 1.191 121.081 119.914 -0.040 0.000 2.581 172 V HA 1.017 5.137 4.120 -0.000 0.000 0.303 172 V C 0.084 176.187 176.094 0.015 0.000 1.041 172 V CA -0.659 61.651 62.300 0.017 0.000 0.907 172 V CB 1.710 33.567 31.823 0.056 0.000 0.994 172 V HN 1.256 nan 8.190 nan 0.000 0.442 173 A N 5.098 127.958 122.820 0.067 0.000 2.586 173 A HA 0.833 5.153 4.320 -0.000 0.000 0.320 173 A C -2.883 174.840 177.584 0.233 0.000 1.281 173 A CA -1.708 50.420 52.037 0.151 0.000 0.775 173 A CB 0.845 19.952 19.000 0.179 0.000 1.122 173 A HN 0.744 nan 8.150 nan 0.000 0.470 174 P HA 0.134 nan 4.420 nan 0.000 0.276 174 P C 0.718 178.067 177.300 0.081 0.000 1.264 174 P CA 0.193 63.352 63.100 0.099 0.000 0.769 174 P CB 1.152 32.887 31.700 0.057 0.000 0.840 175 S N 1.062 116.646 115.700 -0.193 0.000 2.568 175 S HA 0.011 4.481 4.470 -0.000 0.000 0.232 175 S C 1.018 175.431 174.600 -0.312 0.000 0.975 175 S CA -0.264 57.505 58.200 -0.717 0.000 0.949 175 S CB -0.403 62.090 63.200 -1.178 0.000 0.829 175 S HN 0.404 nan 8.310 nan 0.000 0.479 176 D N 1.024 121.352 120.400 -0.120 0.000 2.289 176 D HA -0.053 4.587 4.640 -0.000 0.000 0.207 176 D C 0.821 177.128 176.300 0.011 0.000 0.966 176 D CA 0.216 54.183 54.000 -0.055 0.000 0.868 176 D CB -0.378 40.386 40.800 -0.061 0.000 0.943 176 D HN 0.234 nan 8.370 nan 0.000 0.514 177 M N -0.012 119.604 119.600 0.027 0.000 2.576 177 M HA -0.159 4.321 4.480 -0.000 0.000 0.200 177 M C -0.456 175.869 176.300 0.040 0.000 0.487 177 M CA 0.692 56.036 55.300 0.074 0.000 0.553 177 M CB -1.627 31.068 32.600 0.159 0.000 2.042 177 M HN 0.227 nan 8.290 nan 0.000 0.758 178 M N 0.116 119.697 119.600 -0.033 0.000 2.235 178 M HA 0.226 4.706 4.480 -0.000 0.000 0.351 178 M C 0.654 176.948 176.300 -0.009 0.000 1.178 178 M CA 0.005 55.274 55.300 -0.051 0.000 1.143 178 M CB 0.362 32.913 32.600 -0.083 0.000 1.530 178 M HN 0.037 nan 8.290 nan 0.000 0.461 179 D N 1.470 121.873 120.400 0.005 0.000 2.414 179 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 179 D C 1.294 177.597 176.300 0.004 0.000 1.129 179 D CA 1.049 55.057 54.000 0.014 0.000 0.885 179 D CB 0.717 41.532 40.800 0.026 0.000 1.198 179 D HN 0.915 nan 8.370 nan 0.000 0.437 180 G N 2.439 111.242 108.800 0.005 0.000 2.184 180 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 180 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 180 G C 1.361 176.258 174.900 -0.005 0.000 0.975 180 G CA 0.696 45.797 45.100 0.001 0.000 0.642 180 G HN 0.563 nan 8.290 nan 0.000 0.536 181 R N 0.849 121.344 120.500 -0.008 0.000 2.115 181 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 181 R C 2.207 178.501 176.300 -0.009 0.000 1.111 181 R CA 1.767 57.859 56.100 -0.013 0.000 0.976 181 R CB -0.633 29.657 30.300 -0.018 0.000 0.870 181 R HN 0.438 nan 8.270 nan 0.000 0.445 182 I N 1.723 122.291 120.570 -0.004 0.000 2.163 182 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 182 I C 2.556 178.668 176.117 -0.008 0.000 1.085 182 I CA 1.736 63.032 61.300 -0.005 0.000 1.347 182 I CB -1.810 36.186 38.000 -0.007 0.000 1.044 182 I HN 0.366 nan 8.210 nan 0.000 0.408 183 G N 0.288 109.084 108.800 -0.008 0.000 2.408 183 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 183 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 183 G C 1.863 176.758 174.900 -0.008 0.000 1.150 183 G CA 0.905 46.001 45.100 -0.007 0.000 0.776 183 G HN 0.495 nan 8.290 nan 0.000 0.542 184 A N 0.884 123.697 122.820 -0.011 0.000 1.877 184 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 184 A C 2.385 179.958 177.584 -0.018 0.000 1.186 184 A CA 1.274 53.302 52.037 -0.015 0.000 0.620 184 A CB -0.367 18.620 19.000 -0.020 0.000 0.822 184 A HN 0.361 nan 8.150 nan 0.000 0.443 185 I N -0.985 119.574 120.570 -0.018 0.000 2.226 185 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 185 I C 2.661 178.772 176.117 -0.009 0.000 1.100 185 I CA 1.663 62.951 61.300 -0.019 0.000 1.374 185 I CB -0.255 37.733 38.000 -0.021 0.000 1.057 185 I HN 0.294 nan 8.210 nan 0.000 0.413 186 R N 1.471 121.968 120.500 -0.006 0.000 2.083 186 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 186 R C 2.119 178.421 176.300 0.004 0.000 1.137 186 R CA 2.006 58.106 56.100 -0.000 0.000 0.951 186 R CB -0.616 29.683 30.300 -0.003 0.000 0.851 186 R HN 0.425 nan 8.270 nan 0.000 0.434 187 E N -0.621 119.578 120.200 -0.002 0.000 2.058 187 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 187 E C 1.734 178.334 176.600 0.000 0.000 0.997 187 E CA 1.449 57.847 56.400 -0.002 0.000 0.801 187 E CB -0.250 29.446 29.700 -0.007 0.000 0.746 187 E HN 0.455 nan 8.360 nan 0.000 0.450 188 A N 0.901 123.720 122.820 -0.002 0.000 1.902 188 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 188 A C 2.213 179.818 177.584 0.036 0.000 1.181 188 A CA 1.192 53.231 52.037 0.003 0.000 0.623 188 A CB -0.620 18.373 19.000 -0.011 0.000 0.818 188 A HN 0.309 nan 8.150 nan 0.000 0.443 189 L N -0.735 120.517 121.223 0.049 0.000 2.056 189 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 189 L C 2.703 179.623 176.870 0.083 0.000 1.078 189 L CA 1.220 56.128 54.840 0.112 0.000 0.749 189 L CB -0.539 41.570 42.059 0.083 0.000 0.901 189 L HN 0.351 nan 8.230 nan 0.000 0.433 190 E N 0.245 120.466 120.200 0.036 0.000 2.051 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 190 E C 2.384 178.977 176.600 -0.010 0.000 0.991 190 E CA 1.780 58.187 56.400 0.011 0.000 0.799 190 E CB -0.261 29.442 29.700 0.005 0.000 0.748 190 E HN 0.539 nan 8.360 nan 0.000 0.449 191 S N 0.776 116.470 115.700 -0.010 0.000 2.423 191 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 191 S C 2.029 176.602 174.600 -0.045 0.000 1.014 191 S CA 0.949 59.135 58.200 -0.024 0.000 0.965 191 S CB -0.065 63.124 63.200 -0.019 0.000 0.785 191 S HN 0.244 nan 8.310 nan 0.000 0.495 192 A N 0.778 123.569 122.820 -0.047 0.000 2.238 192 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 192 A C 1.754 179.162 177.584 -0.293 0.000 1.177 192 A CA 0.515 52.481 52.037 -0.119 0.000 0.804 192 A CB -1.062 17.922 19.000 -0.028 0.000 0.823 192 A HN 1.483 nan 8.150 nan 0.000 0.482 193 G N -1.101 107.577 108.800 -0.204 0.000 2.143 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 193 G C 0.090 174.852 174.900 -0.229 0.000 0.981 193 G CA 0.278 45.253 45.100 -0.208 0.000 0.665 193 G HN 0.653 nan 8.290 nan 0.000 0.528 194 H N 1.282 120.345 119.070 -0.011 0.000 2.640 194 H HA 0.305 4.861 4.556 -0.000 0.000 0.220 194 H C 1.786 177.109 175.328 -0.009 0.000 1.852 194 H CA 0.677 56.719 56.048 -0.009 0.000 1.275 194 H CB -0.070 29.687 29.762 -0.009 0.000 1.675 194 H HN 0.264 nan 8.280 nan 0.000 0.523 195 T N 0.312 114.903 114.554 0.063 0.000 2.788 195 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 195 T C 1.575 176.297 174.700 0.037 0.000 1.044 195 T CA 1.109 63.230 62.100 0.034 0.000 1.139 195 T CB 0.211 69.086 68.868 0.010 0.000 0.867 195 T HN 0.491 nan 8.240 nan 0.000 0.454 196 N N 0.900 119.626 118.700 0.044 0.000 2.203 196 N HA 0.151 4.891 4.740 -0.000 0.000 0.207 196 N C -0.429 175.094 175.510 0.022 0.000 1.130 196 N CA 0.006 53.073 53.050 0.028 0.000 0.861 196 N CB 0.624 39.125 38.487 0.022 0.000 1.005 196 N HN 0.203 nan 8.380 nan 0.000 0.507 197 V N 2.386 122.321 119.914 0.035 0.000 2.450 197 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 197 V C 0.898 176.986 176.094 -0.011 0.000 1.019 197 V CA -0.126 62.176 62.300 0.004 0.000 1.062 197 V CB -0.116 31.700 31.823 -0.012 0.000 0.979 197 V HN 0.053 nan 8.190 nan 0.000 0.477 198 R N 3.347 123.828 120.500 -0.032 0.000 2.641 198 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 198 R C -0.638 175.629 176.300 -0.054 0.000 1.074 198 R CA -0.180 55.892 56.100 -0.047 0.000 1.133 198 R CB 0.849 31.105 30.300 -0.074 0.000 1.029 198 R HN 0.534 nan 8.270 nan 0.000 0.488 199 V N 3.701 123.582 119.914 -0.055 0.000 2.350 199 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 199 V C -0.344 175.701 176.094 -0.081 0.000 1.014 199 V CA -0.508 61.762 62.300 -0.049 0.000 0.831 199 V CB 1.424 33.231 31.823 -0.026 0.000 1.000 199 V HN 0.705 nan 8.190 nan 0.000 0.433 200 M N 5.431 124.967 119.600 -0.107 0.000 2.152 200 M HA 0.628 5.108 4.480 -0.000 0.000 0.354 200 M C 0.260 176.512 176.300 -0.080 0.000 1.173 200 M CA -0.415 54.781 55.300 -0.173 0.000 1.110 200 M CB 0.528 32.938 32.600 -0.318 0.000 1.366 200 M HN 0.727 nan 8.290 nan 0.000 0.415 201 A N 4.276 127.068 122.820 -0.047 0.000 2.409 201 A HA 0.285 4.605 4.320 -0.000 0.000 0.262 201 A C -1.235 176.376 177.584 0.044 0.000 1.113 201 A CA -0.168 51.889 52.037 0.034 0.000 0.790 201 A CB 0.005 19.010 19.000 0.008 0.000 1.046 201 A HN 0.784 nan 8.150 nan 0.000 0.496 202 Y N 2.905 123.203 120.300 -0.003 0.000 2.613 202 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 202 Y C 1.516 177.411 175.900 -0.009 0.000 1.063 202 Y CA 0.386 58.492 58.100 0.011 0.000 1.384 202 Y CB 0.698 39.168 38.460 0.017 0.000 1.199 202 Y HN 0.739 nan 8.280 nan 0.000 0.517 203 S N 2.016 117.770 115.700 0.089 0.000 2.371 203 S HA 0.146 4.616 4.470 -0.000 0.000 0.219 203 S C 1.002 175.601 174.600 -0.002 0.000 1.040 203 S CA 0.561 58.779 58.200 0.029 0.000 0.958 203 S CB 0.134 63.327 63.200 -0.011 0.000 0.860 203 S HN 0.560 nan 8.310 nan 0.000 0.487 204 A N 1.923 124.740 122.820 -0.004 0.000 2.801 204 A HA 0.511 4.831 4.320 -0.000 0.000 0.344 204 A C -0.230 177.267 177.584 -0.144 0.000 1.322 204 A CA -0.427 51.540 52.037 -0.117 0.000 0.913 204 A CB 0.013 19.005 19.000 -0.013 0.000 1.140 204 A HN 0.246 nan 8.150 nan 0.000 0.487 205 K N 2.474 122.776 120.400 -0.163 0.000 2.293 205 K HA 0.521 4.841 4.320 -0.000 0.000 0.267 205 K C -1.500 174.995 176.600 -0.176 0.000 1.010 205 K CA -0.374 55.886 56.287 -0.045 0.000 0.875 205 K CB 0.616 33.164 32.500 0.080 0.000 1.106 205 K HN 0.541 nan 8.250 nan 0.000 0.450 206 Y N 1.282 121.540 120.300 -0.071 0.000 2.354 206 Y HA 0.330 4.880 4.550 -0.000 0.000 0.322 206 Y C 0.582 176.476 175.900 -0.011 0.000 1.253 206 Y CA -0.645 57.387 58.100 -0.112 0.000 1.272 206 Y CB 1.597 39.826 38.460 -0.385 0.000 1.255 206 Y HN 0.654 nan 8.280 nan 0.000 0.500 207 A N 2.336 125.232 122.820 0.126 0.000 2.805 207 A HA 0.390 4.710 4.320 -0.000 0.000 0.301 207 A C 0.073 177.660 177.584 0.005 0.000 1.557 207 A CA 0.007 52.077 52.037 0.056 0.000 1.254 207 A CB -0.658 18.342 19.000 -0.001 0.000 1.114 207 A HN 0.493 nan 8.150 nan 0.000 0.553 208 S N 1.205 116.791 115.700 -0.189 0.000 2.578 208 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 208 S C 1.083 175.479 174.600 -0.340 0.000 1.091 208 S CA 0.062 58.082 58.200 -0.299 0.000 1.032 208 S CB 1.545 64.444 63.200 -0.501 0.000 1.064 208 S HN 1.147 nan 8.310 nan 0.000 0.508 209 A N 2.525 125.199 122.820 -0.244 0.000 2.167 209 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 209 A C 0.925 178.344 177.584 -0.276 0.000 1.151 209 A CA 0.698 52.581 52.037 -0.256 0.000 0.735 209 A CB -0.638 18.189 19.000 -0.290 0.000 0.802 209 A HN 0.868 nan 8.150 nan 0.000 0.467 210 Y N -1.903 118.283 120.300 -0.191 0.000 2.578 210 Y HA -0.056 4.494 4.550 0.000 0.000 0.297 210 Y C 1.226 177.146 175.900 0.033 0.000 1.176 210 Y CA 0.580 58.639 58.100 -0.069 0.000 1.315 210 Y CB -0.211 38.240 38.460 -0.016 0.000 1.031 210 Y HN 0.442 nan 8.280 nan 0.000 0.524 211 Y N -1.123 119.256 120.300 0.133 0.000 2.529 211 Y HA 0.154 4.704 4.550 -0.000 0.000 0.290 211 Y C 2.220 178.175 175.900 0.090 0.000 1.177 211 Y CA -0.288 57.852 58.100 0.067 0.000 1.305 211 Y CB -1.054 37.405 38.460 -0.003 0.000 1.047 211 Y HN 0.099 nan 8.280 nan 0.000 0.522 212 G N 1.815 110.734 108.800 0.198 0.000 2.553 212 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 212 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 212 G C -0.416 174.543 174.900 0.098 0.000 1.195 212 G CA 0.940 46.112 45.100 0.120 0.000 0.779 212 G HN 0.284 nan 8.290 nan 0.000 0.577 213 P HA -0.114 nan 4.420 nan 0.000 0.216 213 P C 1.576 178.852 177.300 -0.040 0.000 1.150 213 P CA 0.743 63.852 63.100 0.016 0.000 0.837 213 P CB -0.143 31.578 31.700 0.036 0.000 0.786 214 F N 0.874 120.769 119.950 -0.092 0.000 2.134 214 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 214 F C 2.172 177.860 175.800 -0.187 0.000 1.097 214 F CA 1.454 59.374 58.000 -0.135 0.000 1.264 214 F CB -0.332 38.630 39.000 -0.063 0.000 1.001 214 F HN -0.290 nan 8.300 nan 0.000 0.479 215 R N 0.342 120.914 120.500 0.119 0.000 2.096 215 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 215 R C 1.843 178.039 176.300 -0.173 0.000 1.127 215 R CA 1.591 57.689 56.100 -0.003 0.000 0.968 215 R CB -0.551 29.799 30.300 0.084 0.000 0.861 215 R HN 0.346 nan 8.270 nan 0.000 0.440 216 D N 0.595 120.891 120.400 -0.174 0.000 2.097 216 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 216 D C 1.884 177.958 176.300 -0.376 0.000 0.984 216 D CA 1.564 55.435 54.000 -0.214 0.000 0.826 216 D CB -0.359 40.337 40.800 -0.172 0.000 0.973 216 D HN 0.227 nan 8.370 nan 0.000 0.460 217 A N 0.943 123.402 122.820 -0.602 0.000 1.883 217 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 217 A C 2.424 179.433 177.584 -0.958 0.000 1.186 217 A CA 2.352 53.779 52.037 -1.018 0.000 0.624 217 A CB -0.784 17.033 19.000 -1.972 0.000 0.822 217 A HN 0.250 nan 8.150 nan 0.000 0.444 218 V N -3.699 115.678 119.914 -0.896 0.000 3.306 218 V HA 0.463 4.583 4.120 -0.000 0.000 0.264 218 V C 1.515 177.416 176.094 -0.321 0.000 1.149 218 V CA 0.856 62.838 62.300 -0.530 0.000 1.143 218 V CB -0.955 30.543 31.823 -0.542 0.000 0.767 218 V HN 1.644 nan 8.190 nan 0.000 0.476 219 G N 0.535 109.155 108.800 -0.299 0.000 2.137 219 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 219 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 219 G C 0.533 175.347 174.900 -0.145 0.000 1.002 219 G CA 0.484 45.468 45.100 -0.192 0.000 0.702 219 G HN 0.686 nan 8.290 nan 0.000 0.515 220 S N -0.509 115.109 115.700 -0.136 0.000 2.556 220 S HA 0.471 4.941 4.470 -0.000 0.000 0.216 220 S C 2.397 176.976 174.600 -0.036 0.000 0.970 220 S CA 1.109 59.264 58.200 -0.075 0.000 0.912 220 S CB 0.451 63.628 63.200 -0.038 0.000 0.790 220 S HN 1.236 nan 8.310 nan 0.000 0.504 221 A N 2.393 125.183 122.820 -0.051 0.000 1.898 221 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 221 A C 2.345 179.919 177.584 -0.018 0.000 1.181 221 A CA 1.850 53.873 52.037 -0.023 0.000 0.620 221 A CB -0.949 18.027 19.000 -0.040 0.000 0.819 221 A HN 0.599 nan 8.150 nan 0.000 0.442 222 S N 0.567 116.247 115.700 -0.034 0.000 2.383 222 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 222 S C 1.610 176.203 174.600 -0.010 0.000 1.026 222 S CA 1.514 59.700 58.200 -0.024 0.000 0.981 222 S CB -0.797 62.382 63.200 -0.035 0.000 0.818 222 S HN 0.615 nan 8.310 nan 0.000 0.472 223 N N 1.731 120.422 118.700 -0.016 0.000 2.084 223 N HA 0.030 4.770 4.740 -0.000 0.000 0.190 223 N C 1.664 177.194 175.510 0.033 0.000 1.030 223 N CA 1.265 54.314 53.050 -0.002 0.000 0.849 223 N CB -0.478 37.991 38.487 -0.030 0.000 1.012 223 N HN 0.326 nan 8.380 nan 0.000 0.423 224 L N 0.059 121.305 121.223 0.037 0.000 2.109 224 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 224 L C 1.307 178.208 176.870 0.050 0.000 1.086 224 L CA 1.446 56.325 54.840 0.064 0.000 0.760 224 L CB -0.965 41.133 42.059 0.065 0.000 0.910 224 L HN 0.330 nan 8.230 nan 0.000 0.437 225 G N -0.138 108.681 108.800 0.032 0.000 2.622 225 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.307 225 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.307 225 G C 0.896 175.811 174.900 0.024 0.000 1.226 225 G CA 0.568 45.682 45.100 0.024 0.000 0.997 225 G HN 0.378 nan 8.290 nan 0.000 0.551 226 K N 1.795 122.209 120.400 0.023 0.000 2.505 226 K HA 0.295 4.615 4.320 -0.000 0.000 0.192 226 K C 1.508 178.123 176.600 0.025 0.000 1.025 226 K CA 0.325 56.623 56.287 0.019 0.000 1.086 226 K CB 0.041 32.550 32.500 0.015 0.000 0.840 226 K HN 0.683 nan 8.250 nan 0.000 0.514 227 G N 1.949 110.770 108.800 0.035 0.000 2.594 227 G HA2 0.045 4.005 3.960 -0.000 0.000 0.243 227 G HA3 0.045 4.005 3.960 -0.000 0.000 0.243 227 G C -0.277 174.643 174.900 0.033 0.000 1.229 227 G CA -0.436 44.688 45.100 0.041 0.000 0.843 227 G HN 0.387 nan 8.290 nan 0.000 0.578 228 N N -1.752 116.961 118.700 0.023 0.000 2.469 228 N HA 0.505 5.245 4.740 -0.000 0.000 0.286 228 N C -0.361 175.116 175.510 -0.056 0.000 1.275 228 N CA -1.038 52.007 53.050 -0.008 0.000 0.790 228 N CB 2.097 40.578 38.487 -0.009 0.000 1.446 228 N HN 0.341 nan 8.380 nan 0.000 0.501 229 K N -0.362 119.933 120.400 -0.175 0.000 2.676 229 K HA 0.338 4.658 4.320 -0.000 0.000 0.205 229 K C 0.162 176.462 176.600 -0.500 0.000 1.084 229 K CA -0.280 55.692 56.287 -0.526 0.000 1.057 229 K CB 0.895 33.001 32.500 -0.657 0.000 0.791 229 K HN 0.610 nan 8.250 nan 0.000 0.484 230 A N 1.161 123.869 122.820 -0.185 0.000 2.168 230 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 230 A C 2.063 179.633 177.584 -0.023 0.000 1.152 230 A CA 1.539 53.524 52.037 -0.087 0.000 0.716 230 A CB -0.578 18.412 19.000 -0.016 0.000 0.794 230 A HN 0.354 nan 8.150 nan 0.000 0.465 231 T N -3.691 110.884 114.554 0.036 0.000 3.148 231 T HA 0.081 4.431 4.350 -0.000 0.000 0.253 231 T C 1.066 175.923 174.700 0.261 0.000 1.134 231 T CA 1.131 63.349 62.100 0.197 0.000 1.051 231 T CB -0.452 68.632 68.868 0.360 0.000 0.959 231 T HN 0.779 nan 8.240 nan 0.000 0.525 232 Y N -1.023 119.284 120.300 0.012 0.000 2.728 232 Y HA 0.494 5.044 4.550 -0.000 0.000 0.267 232 Y C 0.698 176.587 175.900 -0.018 0.000 1.169 232 Y CA -1.187 56.905 58.100 -0.013 0.000 1.168 232 Y CB -0.016 38.412 38.460 -0.053 0.000 1.370 232 Y HN 0.078 nan 8.280 nan 0.000 0.482 233 Q N 2.046 121.693 119.800 -0.255 0.000 2.394 233 Q HA 0.337 4.677 4.340 -0.000 0.000 0.248 233 Q C -0.531 175.408 176.000 -0.103 0.000 0.992 233 Q CA -0.094 55.616 55.803 -0.154 0.000 0.888 233 Q CB 1.165 29.790 28.738 -0.189 0.000 1.257 233 Q HN 0.312 nan 8.270 nan 0.000 0.462 234 M N 1.378 120.886 119.600 -0.154 0.000 2.242 234 M HA 0.052 4.532 4.480 -0.000 0.000 0.344 234 M C -0.010 176.330 176.300 0.068 0.000 1.140 234 M CA -0.425 54.785 55.300 -0.150 0.000 1.160 234 M CB 0.535 32.811 32.600 -0.540 0.000 1.491 234 M HN 0.519 nan 8.290 nan 0.000 0.459 235 D N 3.476 123.956 120.400 0.132 0.000 2.401 235 D HA 0.087 4.727 4.640 -0.000 0.000 0.254 235 D C -1.798 174.737 176.300 0.391 0.000 1.192 235 D CA -1.721 52.401 54.000 0.204 0.000 0.885 235 D CB 1.078 41.959 40.800 0.136 0.000 1.147 235 D HN 0.212 nan 8.370 nan 0.000 0.478 236 P HA -0.172 nan 4.420 nan 0.000 0.218 236 P C 0.786 178.206 177.300 0.200 0.000 1.146 236 P CA 1.449 64.733 63.100 0.306 0.000 0.820 236 P CB 0.150 31.976 31.700 0.210 0.000 0.778 237 A N -1.973 120.954 122.820 0.179 0.000 2.119 237 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 237 A C 0.881 178.560 177.584 0.158 0.000 1.153 237 A CA 0.866 52.978 52.037 0.124 0.000 0.692 237 A CB -0.685 18.371 19.000 0.095 0.000 0.799 237 A HN 0.190 nan 8.150 nan 0.000 0.458 238 N N -0.988 117.868 118.700 0.260 0.000 2.400 238 N HA 0.402 5.142 4.740 -0.000 0.000 0.288 238 N C 0.376 176.076 175.510 0.318 0.000 1.024 238 N CA 0.154 53.352 53.050 0.248 0.000 0.894 238 N CB 1.761 40.379 38.487 0.217 0.000 1.173 238 N HN 0.110 nan 8.380 nan 0.000 0.487 239 S N 1.143 116.980 115.700 0.228 0.000 2.891 239 S HA 0.044 4.514 4.470 -0.000 0.000 0.247 239 S C 0.754 175.473 174.600 0.197 0.000 1.063 239 S CA 0.185 58.520 58.200 0.226 0.000 0.857 239 S CB 0.006 63.300 63.200 0.157 0.000 0.800 239 S HN 0.403 nan 8.310 nan 0.000 0.540 240 D N 1.913 122.414 120.400 0.169 0.000 2.149 240 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 240 D C 1.789 178.243 176.300 0.257 0.000 0.990 240 D CA 1.110 55.217 54.000 0.178 0.000 0.839 240 D CB -0.375 40.532 40.800 0.179 0.000 0.948 240 D HN 0.632 nan 8.370 nan 0.000 0.460 241 E N 0.363 120.711 120.200 0.246 0.000 2.160 241 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 241 E C 1.938 178.662 176.600 0.208 0.000 0.991 241 E CA 0.931 57.480 56.400 0.248 0.000 0.810 241 E CB 0.025 29.812 29.700 0.146 0.000 0.742 241 E HN 0.185 nan 8.360 nan 0.000 0.466 242 A N 0.964 123.892 122.820 0.180 0.000 1.978 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 242 A C 2.153 179.831 177.584 0.156 0.000 1.170 242 A CA 1.031 53.154 52.037 0.143 0.000 0.636 242 A CB -0.532 18.596 19.000 0.212 0.000 0.810 242 A HN 0.297 nan 8.150 nan 0.000 0.448 243 L N -1.447 119.882 121.223 0.177 0.000 2.093 243 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 243 L C 2.570 179.518 176.870 0.129 0.000 1.085 243 L CA 1.157 56.129 54.840 0.220 0.000 0.755 243 L CB -0.809 41.307 42.059 0.095 0.000 0.904 243 L HN 0.488 nan 8.230 nan 0.000 0.435 244 H N -0.212 118.953 119.070 0.159 0.000 2.389 244 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 244 H C 2.142 177.497 175.328 0.045 0.000 1.081 244 H CA 1.034 57.147 56.048 0.108 0.000 1.345 244 H CB 0.198 30.008 29.762 0.080 0.000 1.393 244 H HN 0.353 nan 8.280 nan 0.000 0.520 245 E N 0.654 120.934 120.200 0.133 0.000 2.051 245 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 245 E C 2.560 179.135 176.600 -0.041 0.000 0.991 245 E CA 0.562 56.985 56.400 0.039 0.000 0.799 245 E CB -0.256 29.453 29.700 0.016 0.000 0.748 245 E HN 0.198 nan 8.360 nan 0.000 0.449 246 V N 1.608 121.463 119.914 -0.099 0.000 2.343 246 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 246 V C 2.451 178.241 176.094 -0.507 0.000 1.051 246 V CA 1.690 63.809 62.300 -0.301 0.000 1.036 246 V CB -0.819 30.774 31.823 -0.384 0.000 0.654 246 V HN 0.244 nan 8.190 nan 0.000 0.451 247 A N 0.043 122.582 122.820 -0.468 0.000 1.908 247 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 247 A C 2.429 179.929 177.584 -0.139 0.000 1.181 247 A CA 2.240 54.085 52.037 -0.320 0.000 0.627 247 A CB -0.784 18.260 19.000 0.073 0.000 0.818 247 A HN 0.572 nan 8.150 nan 0.000 0.445 248 A N 0.001 122.783 122.820 -0.065 0.000 1.877 248 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 248 A C 1.773 179.326 177.584 -0.052 0.000 1.186 248 A CA 1.861 53.884 52.037 -0.023 0.000 0.620 248 A CB -0.603 18.404 19.000 0.010 0.000 0.822 248 A HN 0.457 nan 8.150 nan 0.000 0.443 249 D N 0.040 120.391 120.400 -0.081 0.000 2.144 249 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 249 D C 1.936 178.186 176.300 -0.084 0.000 0.984 249 D CA 0.898 54.855 54.000 -0.071 0.000 0.834 249 D CB -0.318 40.441 40.800 -0.067 0.000 0.955 249 D HN 0.454 nan 8.370 nan 0.000 0.465 250 L N 0.658 121.799 121.223 -0.137 0.000 2.027 250 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 250 L C 2.549 179.387 176.870 -0.053 0.000 1.074 250 L CA 1.089 55.864 54.840 -0.108 0.000 0.745 250 L CB -0.426 41.534 42.059 -0.164 0.000 0.898 250 L HN -0.027 nan 8.230 nan 0.000 0.433 251 A N -0.043 122.750 122.820 -0.045 0.000 1.940 251 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 251 A C 2.058 179.636 177.584 -0.010 0.000 1.176 251 A CA 1.702 53.733 52.037 -0.012 0.000 0.631 251 A CB -0.460 18.542 19.000 0.003 0.000 0.814 251 A HN 0.482 nan 8.150 nan 0.000 0.446 252 E N -1.735 118.455 120.200 -0.017 0.000 2.511 252 E HA 0.230 4.580 4.350 -0.000 0.000 0.196 252 E C 1.015 177.607 176.600 -0.012 0.000 1.066 252 E CA 0.312 56.705 56.400 -0.012 0.000 0.871 252 E CB -0.102 29.590 29.700 -0.012 0.000 0.863 252 E HN 0.780 nan 8.360 nan 0.000 0.520 253 G N 0.755 109.546 108.800 -0.016 0.000 2.154 253 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.186 253 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.186 253 G C 0.283 175.173 174.900 -0.017 0.000 1.000 253 G CA -0.233 44.860 45.100 -0.012 0.000 0.664 253 G HN 0.409 nan 8.290 nan 0.000 0.513 254 A N 0.290 123.094 122.820 -0.026 0.000 2.511 254 A HA 0.504 4.824 4.320 -0.000 0.000 0.242 254 A C 1.178 178.746 177.584 -0.026 0.000 1.069 254 A CA 0.926 52.944 52.037 -0.031 0.000 0.763 254 A CB 0.285 19.261 19.000 -0.041 0.000 1.001 254 A HN 0.254 nan 8.150 nan 0.000 0.498 255 D N 1.079 121.460 120.400 -0.032 0.000 2.305 255 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 255 D C -0.028 176.268 176.300 -0.007 0.000 0.974 255 D CA 1.271 55.259 54.000 -0.020 0.000 0.871 255 D CB 0.145 40.926 40.800 -0.033 0.000 0.947 255 D HN 0.599 nan 8.370 nan 0.000 0.516 256 M N -0.097 119.478 119.600 -0.041 0.000 2.531 256 M HA 0.278 4.758 4.480 -0.000 0.000 0.286 256 M C -0.885 175.410 176.300 -0.007 0.000 1.232 256 M CA -0.954 54.349 55.300 0.005 0.000 0.877 256 M CB 3.526 35.970 32.600 -0.260 0.000 1.726 256 M HN -0.276 nan 8.290 nan 0.000 0.463 257 V N -0.688 119.279 119.914 0.089 0.000 2.823 257 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 257 V C -1.012 175.131 176.094 0.082 0.000 1.072 257 V CA -0.670 61.649 62.300 0.032 0.000 0.937 257 V CB 2.124 33.939 31.823 -0.013 0.000 1.013 257 V HN 1.005 nan 8.190 nan 0.000 0.430 258 M N 3.247 122.850 119.600 0.005 0.000 2.464 258 M HA 0.746 5.226 4.480 -0.000 0.000 0.308 258 M C -1.742 174.575 176.300 0.028 0.000 1.127 258 M CA -0.672 54.622 55.300 -0.009 0.000 0.913 258 M CB 2.374 34.832 32.600 -0.236 0.000 1.689 258 M HN 0.681 nan 8.290 nan 0.000 0.445 259 V N 3.779 123.734 119.914 0.069 0.000 2.483 259 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 259 V C -0.589 175.591 176.094 0.144 0.000 1.035 259 V CA -0.576 61.801 62.300 0.128 0.000 0.896 259 V CB 1.770 33.701 31.823 0.179 0.000 0.986 259 V HN 0.810 nan 8.190 nan 0.000 0.447 260 K N 5.644 126.149 120.400 0.175 0.000 2.550 260 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 260 K C -2.961 173.729 176.600 0.151 0.000 0.943 260 K CA -1.534 54.874 56.287 0.202 0.000 0.806 260 K CB 3.021 35.678 32.500 0.261 0.000 1.289 260 K HN 0.328 nan 8.250 nan 0.000 0.435 261 P HA 0.121 nan 4.420 nan 0.000 0.291 261 P C -0.107 177.369 177.300 0.293 0.000 1.287 261 P CA -0.082 63.151 63.100 0.221 0.000 0.767 261 P CB 0.547 32.378 31.700 0.217 0.000 1.290 262 G N -1.532 107.458 108.800 0.316 0.000 2.534 262 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 262 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 262 G C 1.371 176.573 174.900 0.502 0.000 1.699 262 G CA 0.164 45.502 45.100 0.397 0.000 0.769 262 G HN 0.362 nan 8.290 nan 0.000 0.632 263 M N 1.239 121.108 119.600 0.448 0.000 2.149 263 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 263 M C -0.656 175.626 176.300 -0.029 0.000 1.064 263 M CA 1.470 56.855 55.300 0.142 0.000 1.102 263 M CB -0.591 32.034 32.600 0.042 0.000 1.369 263 M HN 0.098 nan 8.290 nan 0.000 0.408 264 P HA -0.090 nan 4.420 nan 0.000 0.239 264 P C -0.401 176.439 177.300 -0.767 0.000 1.184 264 P CA 1.215 64.059 63.100 -0.427 0.000 0.760 264 P CB -0.224 31.153 31.700 -0.539 0.000 0.884 265 Y N -2.144 118.130 120.300 -0.044 0.000 2.715 265 Y HA 0.281 4.831 4.550 -0.000 0.000 0.255 265 Y C 1.600 177.530 175.900 0.051 0.000 1.139 265 Y CA -0.304 57.775 58.100 -0.036 0.000 1.151 265 Y CB -0.379 38.048 38.460 -0.054 0.000 1.201 265 Y HN -0.205 nan 8.280 nan 0.000 0.556 266 L N 0.567 121.847 121.223 0.095 0.000 2.191 266 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 266 L C 2.037 178.961 176.870 0.090 0.000 1.103 266 L CA 1.556 56.466 54.840 0.117 0.000 0.769 266 L CB -0.212 41.866 42.059 0.033 0.000 0.908 266 L HN 0.427 nan 8.230 nan 0.000 0.438 267 D N 0.389 120.820 120.400 0.051 0.000 2.144 267 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 267 D C 2.034 178.395 176.300 0.101 0.000 0.984 267 D CA 1.115 55.147 54.000 0.053 0.000 0.834 267 D CB -0.195 40.620 40.800 0.024 0.000 0.955 267 D HN 0.227 nan 8.370 nan 0.000 0.465 268 I N 1.241 121.904 120.570 0.155 0.000 2.252 268 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 268 I C 2.791 179.019 176.117 0.185 0.000 1.102 268 I CA 0.385 61.811 61.300 0.210 0.000 1.385 268 I CB -1.121 37.075 38.000 0.326 0.000 1.064 268 I HN -0.041 nan 8.210 nan 0.000 0.414 269 V N 1.262 121.286 119.914 0.182 0.000 2.282 269 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 269 V C 2.784 178.945 176.094 0.111 0.000 1.057 269 V CA 2.184 64.573 62.300 0.148 0.000 1.032 269 V CB -0.906 31.014 31.823 0.162 0.000 0.645 269 V HN 0.325 nan 8.190 nan 0.000 0.447 270 R N 0.405 120.962 120.500 0.094 0.000 2.073 270 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 270 R C 2.419 178.754 176.300 0.059 0.000 1.134 270 R CA 1.659 57.797 56.100 0.062 0.000 0.952 270 R CB -0.483 29.844 30.300 0.045 0.000 0.850 270 R HN 0.435 nan 8.270 nan 0.000 0.433 271 R N -0.568 119.975 120.500 0.072 0.000 2.096 271 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 271 R C 2.197 178.544 176.300 0.077 0.000 1.127 271 R CA 1.610 57.745 56.100 0.058 0.000 0.968 271 R CB -0.422 29.924 30.300 0.077 0.000 0.861 271 R HN 0.113 nan 8.270 nan 0.000 0.440 272 V N 1.311 121.312 119.914 0.145 0.000 2.358 272 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 272 V C 2.270 178.494 176.094 0.218 0.000 1.047 272 V CA 1.693 64.141 62.300 0.246 0.000 1.035 272 V CB -0.374 31.588 31.823 0.231 0.000 0.658 272 V HN 0.182 nan 8.190 nan 0.000 0.452 273 K N 0.824 121.298 120.400 0.122 0.000 2.026 273 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 273 K C 1.716 178.344 176.600 0.048 0.000 1.048 273 K CA 1.906 58.243 56.287 0.083 0.000 0.929 273 K CB -0.669 31.857 32.500 0.043 0.000 0.713 273 K HN 0.418 nan 8.250 nan 0.000 0.439 274 D N 0.009 120.418 120.400 0.015 0.000 2.144 274 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 274 D C 1.803 178.046 176.300 -0.095 0.000 0.984 274 D CA 1.207 55.190 54.000 -0.028 0.000 0.834 274 D CB -0.080 40.702 40.800 -0.030 0.000 0.955 274 D HN 0.398 nan 8.370 nan 0.000 0.465 275 E N -0.703 119.391 120.200 -0.177 0.000 2.112 275 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 275 E C 1.304 177.552 176.600 -0.587 0.000 0.979 275 E CA 0.865 56.985 56.400 -0.467 0.000 0.814 275 E CB -0.093 29.159 29.700 -0.746 0.000 0.762 275 E HN 0.234 nan 8.360 nan 0.000 0.460 276 F N -0.139 119.812 119.950 0.003 0.000 2.717 276 F HA 0.392 4.919 4.527 -0.000 0.000 0.297 276 F C 0.385 176.190 175.800 0.008 0.000 1.113 276 F CA -0.045 57.959 58.000 0.005 0.000 1.319 276 F CB 0.219 39.225 39.000 0.010 0.000 1.097 276 F HN -0.229 nan 8.300 nan 0.000 0.595 277 R N 0.261 120.843 120.500 0.137 0.000 3.322 277 R HA -0.147 4.193 4.340 -0.000 0.000 0.253 277 R C -0.227 176.132 176.300 0.098 0.000 0.987 277 R CA 0.368 56.519 56.100 0.083 0.000 0.666 277 R CB -2.082 28.246 30.300 0.047 0.000 1.072 277 R HN 0.277 nan 8.270 nan 0.000 0.447 278 A N 0.383 123.278 122.820 0.124 0.000 2.346 278 A HA 0.771 5.091 4.320 -0.000 0.000 0.313 278 A C -2.492 175.141 177.584 0.080 0.000 1.140 278 A CA -1.836 50.261 52.037 0.100 0.000 0.826 278 A CB 1.045 20.108 19.000 0.104 0.000 1.332 278 A HN -0.080 nan 8.150 nan 0.000 0.457 279 P HA 0.273 nan 4.420 nan 0.000 0.271 279 P C -0.746 176.658 177.300 0.173 0.000 1.233 279 P CA 0.625 63.800 63.100 0.126 0.000 0.764 279 P CB 0.696 32.546 31.700 0.251 0.000 0.825 280 T N 4.395 118.905 114.554 -0.073 0.000 2.812 280 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 280 T C -0.585 173.891 174.700 -0.374 0.000 0.990 280 T CA -0.119 61.951 62.100 -0.050 0.000 0.960 280 T CB 0.362 69.214 68.868 -0.027 0.000 0.948 280 T HN 0.026 nan 8.240 nan 0.000 0.438 281 F N 1.423 121.329 119.950 -0.072 0.000 2.579 281 F HA 0.830 5.357 4.527 -0.000 0.000 0.324 281 F C -0.046 175.672 175.800 -0.137 0.000 1.058 281 F CA -1.062 56.861 58.000 -0.128 0.000 0.944 281 F CB 1.843 40.737 39.000 -0.177 0.000 1.245 281 F HN 0.307 nan 8.300 nan 0.000 0.477 282 V N 1.657 121.528 119.914 -0.071 0.000 3.012 282 V HA 0.497 4.617 4.120 -0.000 0.000 0.307 282 V C -2.196 173.775 176.094 -0.206 0.000 1.166 282 V CA -0.666 61.550 62.300 -0.139 0.000 0.974 282 V CB 2.264 33.930 31.823 -0.261 0.000 1.040 282 V HN 0.584 nan 8.190 nan 0.000 0.428 283 Y N 4.397 124.576 120.300 -0.200 0.000 2.356 283 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 283 Y C 0.226 176.066 175.900 -0.100 0.000 0.958 283 Y CA -0.498 57.515 58.100 -0.145 0.000 1.196 283 Y CB 1.595 40.035 38.460 -0.032 0.000 1.137 283 Y HN 0.735 nan 8.280 nan 0.000 0.485 284 Q N 6.623 126.532 119.800 0.181 0.000 2.402 284 Q HA 0.392 4.732 4.340 -0.000 0.000 0.238 284 Q C -0.408 175.895 176.000 0.505 0.000 1.126 284 Q CA -0.497 55.490 55.803 0.307 0.000 0.904 284 Q CB 0.207 29.125 28.738 0.300 0.000 1.357 284 Q HN 0.663 nan 8.270 nan 0.000 0.491 285 V N 1.322 121.490 119.914 0.424 0.000 3.264 285 V HA 0.143 4.263 4.120 -0.000 0.000 0.304 285 V C 1.418 177.797 176.094 0.476 0.000 1.086 285 V CA 0.460 62.977 62.300 0.361 0.000 1.090 285 V CB 1.185 33.129 31.823 0.202 0.000 1.112 285 V HN 0.908 nan 8.190 nan 0.000 0.472 286 S N 1.921 117.881 115.700 0.433 0.000 2.381 286 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 286 S C 1.884 176.652 174.600 0.280 0.000 1.052 286 S CA 1.733 60.076 58.200 0.237 0.000 1.068 286 S CB -1.591 61.707 63.200 0.164 0.000 0.918 286 S HN 1.625 nan 8.310 nan 0.000 0.448 287 G N 1.304 110.293 108.800 0.315 0.000 2.422 287 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 287 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 287 G C 1.345 176.470 174.900 0.375 0.000 1.140 287 G CA 0.673 45.967 45.100 0.324 0.000 0.775 287 G HN 0.687 nan 8.290 nan 0.000 0.545 288 E N -0.600 119.834 120.200 0.389 0.000 2.047 288 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 288 E C 2.053 178.964 176.600 0.519 0.000 0.987 288 E CA 1.041 57.694 56.400 0.422 0.000 0.799 288 E CB -0.294 29.634 29.700 0.379 0.000 0.752 288 E HN 0.560 nan 8.360 nan 0.000 0.449 289 Y N 1.522 121.999 120.300 0.295 0.000 2.114 289 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 289 Y C 2.299 178.288 175.900 0.148 0.000 1.143 289 Y CA 1.570 59.734 58.100 0.106 0.000 1.135 289 Y CB -0.477 37.939 38.460 -0.072 0.000 0.980 289 Y HN -0.005 nan 8.280 nan 0.000 0.499 290 A N 0.735 123.671 122.820 0.194 0.000 1.883 290 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 290 A C 2.399 180.021 177.584 0.063 0.000 1.186 290 A CA 2.208 54.298 52.037 0.089 0.000 0.624 290 A CB -0.957 18.125 19.000 0.136 0.000 0.822 290 A HN 0.640 nan 8.150 nan 0.000 0.444 291 M N -1.770 117.916 119.600 0.143 0.000 2.082 291 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 291 M C 2.200 178.526 176.300 0.042 0.000 1.069 291 M CA 2.217 57.573 55.300 0.093 0.000 1.102 291 M CB -0.494 32.167 32.600 0.100 0.000 1.336 291 M HN 0.628 nan 8.290 nan 0.000 0.404 292 H N -1.078 118.052 119.070 0.101 0.000 2.326 292 H HA -0.052 4.504 4.556 0.000 0.000 0.301 292 H C 2.023 177.381 175.328 0.050 0.000 1.081 292 H CA 1.531 57.647 56.048 0.114 0.000 1.334 292 H CB 0.031 29.942 29.762 0.249 0.000 1.385 292 H HN 0.213 nan 8.280 nan 0.000 0.504 293 M N -0.090 119.557 119.600 0.078 0.000 2.108 293 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 293 M C 2.559 178.824 176.300 -0.058 0.000 1.066 293 M CA 1.393 56.664 55.300 -0.048 0.000 1.107 293 M CB -1.222 31.202 32.600 -0.294 0.000 1.356 293 M HN 0.482 nan 8.290 nan 0.000 0.406 294 G N -0.261 108.497 108.800 -0.069 0.000 2.446 294 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 294 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 294 G C 1.623 176.389 174.900 -0.223 0.000 1.168 294 G CA 1.358 46.383 45.100 -0.126 0.000 0.771 294 G HN 0.557 nan 8.290 nan 0.000 0.551 295 A N 0.404 123.156 122.820 -0.113 0.000 1.930 295 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 295 A C 2.409 179.935 177.584 -0.096 0.000 1.175 295 A CA 1.142 53.132 52.037 -0.078 0.000 0.627 295 A CB -0.282 18.798 19.000 0.134 0.000 0.815 295 A HN 0.378 nan 8.150 nan 0.000 0.443 296 I N -0.559 119.988 120.570 -0.038 0.000 2.202 296 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 296 I C 2.707 178.775 176.117 -0.082 0.000 1.091 296 I CA 1.416 62.703 61.300 -0.021 0.000 1.368 296 I CB -0.346 37.665 38.000 0.019 0.000 1.058 296 I HN 0.403 nan 8.210 nan 0.000 0.410 297 Q N 0.332 120.061 119.800 -0.118 0.000 2.224 297 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 297 Q C 1.520 177.389 176.000 -0.219 0.000 0.970 297 Q CA 1.195 56.920 55.803 -0.130 0.000 0.865 297 Q CB -0.249 28.423 28.738 -0.110 0.000 0.922 297 Q HN 0.610 nan 8.270 nan 0.000 0.445 298 N N -0.646 117.805 118.700 -0.414 0.000 2.467 298 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 298 N C 0.659 175.913 175.510 -0.426 0.000 1.106 298 N CA 0.247 52.905 53.050 -0.654 0.000 0.892 298 N CB 0.399 37.894 38.487 -1.653 0.000 0.969 298 N HN 0.305 nan 8.380 nan 0.000 0.454 299 G N 0.265 108.947 108.800 -0.197 0.000 2.153 299 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 299 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 299 G C 0.372 175.383 174.900 0.185 0.000 0.994 299 G CA 0.096 45.199 45.100 0.005 0.000 0.698 299 G HN 0.375 nan 8.290 nan 0.000 0.521 300 W N -0.469 120.830 121.300 -0.002 0.000 2.576 300 W HA 0.510 5.170 4.660 -0.000 0.000 0.270 300 W C 1.355 177.868 176.519 -0.010 0.000 1.255 300 W CA 0.240 57.580 57.345 -0.008 0.000 1.314 300 W CB -0.173 29.279 29.460 -0.012 0.000 1.101 300 W HN 0.228 nan 8.180 nan 0.000 0.595 301 L N -0.376 120.969 121.223 0.203 0.000 2.401 301 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 301 L C 0.311 177.223 176.870 0.069 0.000 0.991 301 L CA -1.155 53.754 54.840 0.115 0.000 0.818 301 L CB 1.497 43.617 42.059 0.101 0.000 1.321 301 L HN -0.339 nan 8.230 nan 0.000 0.413 302 A N 1.293 124.141 122.820 0.046 0.000 2.425 302 A HA 0.137 4.457 4.320 -0.000 0.000 0.242 302 A C 0.982 178.569 177.584 0.005 0.000 1.077 302 A CA -0.057 51.994 52.037 0.023 0.000 0.781 302 A CB 0.322 19.331 19.000 0.015 0.000 1.020 302 A HN 0.947 nan 8.150 nan 0.000 0.494 303 E N 0.585 120.781 120.200 -0.007 0.000 2.267 303 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 303 E C 2.054 178.613 176.600 -0.069 0.000 0.998 303 E CA 1.425 57.804 56.400 -0.036 0.000 0.830 303 E CB -0.065 29.623 29.700 -0.019 0.000 0.751 303 E HN 0.896 nan 8.360 nan 0.000 0.491 304 S N -0.252 115.422 115.700 -0.044 0.000 2.440 304 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 304 S C 2.013 176.572 174.600 -0.068 0.000 1.010 304 S CA 0.912 59.081 58.200 -0.051 0.000 0.972 304 S CB -0.216 62.967 63.200 -0.028 0.000 0.774 304 S HN 0.177 nan 8.310 nan 0.000 0.501 305 V N 1.720 121.599 119.914 -0.057 0.000 2.594 305 V HA -0.117 4.003 4.120 -0.000 0.000 0.253 305 V C 2.079 178.078 176.094 -0.158 0.000 1.069 305 V CA 1.618 63.891 62.300 -0.046 0.000 1.082 305 V CB -0.623 31.232 31.823 0.054 0.000 0.680 305 V HN 0.610 nan 8.190 nan 0.000 0.469 306 I N -0.714 119.681 120.570 -0.292 0.000 2.069 306 I HA -0.282 3.888 4.170 -0.000 0.000 0.237 306 I C 2.381 178.321 176.117 -0.294 0.000 1.053 306 I CA 2.054 63.042 61.300 -0.521 0.000 1.311 306 I CB -0.597 36.998 38.000 -0.675 0.000 1.030 306 I HN 0.357 nan 8.210 nan 0.000 0.398 307 L N 0.911 122.025 121.223 -0.181 0.000 2.079 307 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 307 L C 2.471 179.285 176.870 -0.093 0.000 1.081 307 L CA 1.950 56.729 54.840 -0.102 0.000 0.752 307 L CB -0.705 41.313 42.059 -0.069 0.000 0.896 307 L HN 0.288 nan 8.230 nan 0.000 0.433 308 E N -0.938 119.202 120.200 -0.099 0.000 2.077 308 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 308 E C 2.218 178.741 176.600 -0.128 0.000 0.989 308 E CA 1.398 57.745 56.400 -0.089 0.000 0.800 308 E CB -0.142 29.518 29.700 -0.066 0.000 0.746 308 E HN 0.718 nan 8.360 nan 0.000 0.452 309 S N 0.503 116.109 115.700 -0.157 0.000 2.382 309 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 309 S C 2.068 176.495 174.600 -0.288 0.000 1.027 309 S CA 1.149 59.206 58.200 -0.238 0.000 0.991 309 S CB -0.551 62.481 63.200 -0.279 0.000 0.823 309 S HN 0.323 nan 8.310 nan 0.000 0.469 310 L N 0.976 122.152 121.223 -0.079 0.000 2.131 310 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 310 L C 2.972 179.875 176.870 0.056 0.000 1.087 310 L CA 1.368 56.277 54.840 0.116 0.000 0.767 310 L CB -1.282 40.855 42.059 0.129 0.000 0.917 310 L HN 0.331 nan 8.230 nan 0.000 0.441 311 T N 0.354 114.890 114.554 -0.031 0.000 2.759 311 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 311 T C 2.065 176.723 174.700 -0.070 0.000 1.042 311 T CA 1.387 63.465 62.100 -0.035 0.000 1.140 311 T CB -0.257 68.583 68.868 -0.047 0.000 0.864 311 T HN 0.451 nan 8.240 nan 0.000 0.455 312 A N 1.043 123.756 122.820 -0.178 0.000 1.940 312 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 312 A C 1.926 179.397 177.584 -0.188 0.000 1.176 312 A CA 1.426 53.321 52.037 -0.236 0.000 0.631 312 A CB -0.958 17.815 19.000 -0.378 0.000 0.814 312 A HN 0.455 nan 8.150 nan 0.000 0.446 313 F N 0.433 120.377 119.950 -0.011 0.000 2.134 313 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 313 F C 2.336 178.115 175.800 -0.034 0.000 1.097 313 F CA 1.440 59.431 58.000 -0.014 0.000 1.264 313 F CB -0.349 38.644 39.000 -0.013 0.000 1.001 313 F HN 0.064 nan 8.300 nan 0.000 0.479 314 K N 0.272 120.757 120.400 0.141 0.000 2.032 314 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 314 K C 2.216 178.830 176.600 0.024 0.000 1.048 314 K CA 1.210 57.527 56.287 0.050 0.000 0.927 314 K CB -0.768 31.746 32.500 0.023 0.000 0.712 314 K HN 0.227 nan 8.250 nan 0.000 0.441 315 R N 0.686 121.191 120.500 0.010 0.000 2.096 315 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 315 R C 1.965 178.269 176.300 0.006 0.000 1.127 315 R CA 1.384 57.481 56.100 -0.005 0.000 0.968 315 R CB -0.142 30.143 30.300 -0.026 0.000 0.861 315 R HN 0.172 nan 8.270 nan 0.000 0.440 316 A N -0.712 122.123 122.820 0.024 0.000 2.168 316 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 316 A C 1.375 178.989 177.584 0.050 0.000 1.152 316 A CA 1.135 53.197 52.037 0.043 0.000 0.716 316 A CB -0.015 19.031 19.000 0.076 0.000 0.794 316 A HN 0.605 nan 8.150 nan 0.000 0.465 317 G N -2.739 106.084 108.800 0.038 0.000 2.183 317 G HA2 0.229 4.189 3.960 -0.000 0.000 0.168 317 G HA3 0.229 4.189 3.960 -0.000 0.000 0.168 317 G C 0.281 175.170 174.900 -0.019 0.000 1.008 317 G CA 0.008 45.115 45.100 0.013 0.000 0.677 317 G HN 1.388 nan 8.290 nan 0.000 0.498 318 A N 0.389 123.201 122.820 -0.013 0.000 2.440 318 A HA 0.567 4.887 4.320 -0.000 0.000 0.251 318 A C 1.133 178.593 177.584 -0.206 0.000 1.089 318 A CA 0.710 52.677 52.037 -0.117 0.000 0.779 318 A CB 0.352 19.301 19.000 -0.086 0.000 1.022 318 A HN 0.187 nan 8.150 nan 0.000 0.492 319 D N 1.606 121.760 120.400 -0.410 0.000 2.183 319 D HA 0.106 4.746 4.640 -0.000 0.000 0.205 319 D C 0.905 176.896 176.300 -0.515 0.000 0.962 319 D CA 1.677 55.401 54.000 -0.460 0.000 0.849 319 D CB 0.310 40.776 40.800 -0.557 0.000 0.978 319 D HN 0.675 nan 8.370 nan 0.000 0.488 320 G N 0.109 108.427 108.800 -0.802 0.000 2.696 320 G HA2 0.598 4.558 3.960 -0.000 0.000 0.295 320 G HA3 0.598 4.558 3.960 -0.000 0.000 0.295 320 G C -1.379 173.394 174.900 -0.211 0.000 1.398 320 G CA -0.577 44.281 45.100 -0.403 0.000 0.920 320 G HN -0.018 nan 8.290 nan 0.000 0.492 321 I N 0.987 121.481 120.570 -0.128 0.000 2.468 321 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 321 I C -0.882 175.085 176.117 -0.250 0.000 1.039 321 I CA -0.659 60.497 61.300 -0.239 0.000 1.074 321 I CB 2.166 40.032 38.000 -0.223 0.000 1.228 321 I HN 0.127 nan 8.210 nan 0.000 0.436 322 L N 5.640 126.638 121.223 -0.374 0.000 2.315 322 L HA 0.493 4.833 4.340 -0.000 0.000 0.283 322 L C 0.400 176.942 176.870 -0.547 0.000 1.089 322 L CA 0.503 54.988 54.840 -0.591 0.000 0.833 322 L CB 0.775 42.199 42.059 -1.058 0.000 1.170 322 L HN 0.603 nan 8.230 nan 0.000 0.442 323 T N 1.496 115.777 114.554 -0.454 0.000 3.032 323 T HA 0.348 4.698 4.350 -0.000 0.000 0.312 323 T C 0.639 175.120 174.700 -0.366 0.000 1.078 323 T CA -0.392 61.547 62.100 -0.267 0.000 1.028 323 T CB 0.461 69.343 68.868 0.023 0.000 1.091 323 T HN 0.377 nan 8.240 nan 0.000 0.457 324 Y N 2.928 123.133 120.300 -0.158 0.000 2.497 324 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 324 Y C 1.364 177.115 175.900 -0.248 0.000 1.137 324 Y CA 0.593 58.461 58.100 -0.388 0.000 1.285 324 Y CB -0.340 37.564 38.460 -0.926 0.000 0.991 324 Y HN 0.647 nan 8.280 nan 0.000 0.556 325 F N -0.732 119.351 119.950 0.221 0.000 2.804 325 F HA 0.164 4.691 4.527 -0.000 0.000 0.303 325 F C 2.079 177.912 175.800 0.056 0.000 1.154 325 F CA -0.001 58.123 58.000 0.207 0.000 1.401 325 F CB -0.811 38.311 39.000 0.203 0.000 1.106 325 F HN 0.029 nan 8.300 nan 0.000 0.568 326 A N 0.303 123.174 122.820 0.085 0.000 1.908 326 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 326 A C 2.420 180.010 177.584 0.010 0.000 1.181 326 A CA 1.860 53.891 52.037 -0.011 0.000 0.627 326 A CB -0.529 18.368 19.000 -0.171 0.000 0.818 326 A HN 0.366 nan 8.150 nan 0.000 0.445 327 K N -0.545 119.862 120.400 0.011 0.000 2.025 327 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 327 K C 2.247 178.927 176.600 0.134 0.000 1.049 327 K CA 1.568 57.910 56.287 0.090 0.000 0.933 327 K CB -0.232 32.380 32.500 0.186 0.000 0.714 327 K HN 0.629 nan 8.250 nan 0.000 0.438 328 Q N -0.017 119.888 119.800 0.175 0.000 2.061 328 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 328 Q C 2.153 178.219 176.000 0.108 0.000 0.984 328 Q CA 1.824 57.728 55.803 0.169 0.000 0.846 328 Q CB -0.233 28.659 28.738 0.256 0.000 0.902 328 Q HN 0.431 nan 8.270 nan 0.000 0.421 329 A N 1.060 123.945 122.820 0.107 0.000 1.877 329 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 329 A C 2.313 179.924 177.584 0.046 0.000 1.186 329 A CA 1.654 53.726 52.037 0.058 0.000 0.620 329 A CB -0.908 18.132 19.000 0.066 0.000 0.822 329 A HN 0.410 nan 8.150 nan 0.000 0.443 330 A N -0.415 122.436 122.820 0.052 0.000 1.972 330 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 330 A C 1.909 179.523 177.584 0.050 0.000 1.169 330 A CA 1.670 53.734 52.037 0.044 0.000 0.635 330 A CB -0.475 18.552 19.000 0.046 0.000 0.810 330 A HN 0.653 nan 8.150 nan 0.000 0.446 331 E N -0.417 119.821 120.200 0.064 0.000 2.047 331 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 331 E C 2.326 178.952 176.600 0.043 0.000 0.987 331 E CA 1.366 57.802 56.400 0.060 0.000 0.799 331 E CB -0.187 29.557 29.700 0.073 0.000 0.752 331 E HN 0.722 nan 8.360 nan 0.000 0.449 332 Q N 0.390 120.213 119.800 0.039 0.000 2.084 332 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 332 Q C 2.392 178.404 176.000 0.020 0.000 0.978 332 Q CA 1.034 56.851 55.803 0.024 0.000 0.844 332 Q CB -0.137 28.610 28.738 0.013 0.000 0.898 332 Q HN 0.311 nan 8.270 nan 0.000 0.426 333 L N 0.317 121.553 121.223 0.021 0.000 2.079 333 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 333 L C 2.672 179.553 176.870 0.019 0.000 1.081 333 L CA 1.196 56.047 54.840 0.017 0.000 0.752 333 L CB -0.434 41.635 42.059 0.016 0.000 0.896 333 L HN 0.204 nan 8.230 nan 0.000 0.433 334 R N 0.550 121.065 120.500 0.024 0.000 2.096 334 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 334 R C 2.181 178.494 176.300 0.021 0.000 1.127 334 R CA 1.210 57.325 56.100 0.024 0.000 0.968 334 R CB -0.121 30.197 30.300 0.030 0.000 0.861 334 R HN 0.299 nan 8.270 nan 0.000 0.440 335 R N -0.364 120.149 120.500 0.021 0.000 3.272 335 R HA -0.253 4.087 4.340 -0.000 0.000 0.425 335 R C 0.305 176.615 176.300 0.017 0.000 0.688 335 R CA 2.438 58.549 56.100 0.018 0.000 0.235 335 R CB -1.968 28.341 30.300 0.015 0.000 0.583 335 R HN 0.452 nan 8.270 nan 0.000 0.231 336 G N 0.000 108.808 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925