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 3gkq_1_F DATA FIRST_RESID 8 DATA SEQUENCE AGIAERRTRA WAPYIDAKLG FRNHWYPVRL SAEVAEASPV PVQLLGEKVL DATA SEQUENCE LNRVDGVVHA IADRCLHRGV TLSDKVECYS KATISCWYHG WTYRWDNGKL DATA SEQUENCE VDILTNPTSV QIGRHALKTY PVREEKGLVF LFVGDQEPHD LAEDVPPGFL DATA SEQUENCE DADLAVHGQH RVVDANWRMG VENGFDAGHV FIHKSSILLD GNDIALPLGF DATA SEQUENCE APGDPEQLTR SVTGEGAPKG VFDLLGEHSV PIFEATIEGQ PAIQGHMGSK DATA SEQUENCE MVAISISVWL PGVLKVDPFP DPTLTQFEWY VPIDEGHHLY LQMLGRRVGS DATA SEQUENCE EEEARSFEAE FREKWVELAL NGFNDDDILA RRSMEPFYAD DRGWREEVLF DATA SEQUENCE ESDRAIIEWR RLASQYNRGI QTR 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.574 177.584 -0.017 0.000 1.274 8 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 8 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 9 G N 1.336 110.125 108.800 -0.018 0.000 2.470 9 G HA2 -0.003 3.952 3.960 -0.009 0.000 0.220 9 G HA3 -0.003 3.952 3.960 -0.009 0.000 0.220 9 G C 1.272 176.153 174.900 -0.032 0.000 1.121 9 G CA 1.513 46.598 45.100 -0.026 0.000 0.766 9 G HN 1.158 nan 8.290 nan 0.000 0.553 10 I N 1.436 121.992 120.570 -0.023 0.000 2.226 10 I HA 0.000 4.165 4.170 -0.009 0.000 0.245 10 I C 2.819 178.915 176.117 -0.035 0.000 1.100 10 I CA 1.515 62.801 61.300 -0.023 0.000 1.374 10 I CB -0.317 37.678 38.000 -0.008 0.000 1.057 10 I HN 0.140 nan 8.210 nan 0.000 0.413 11 A N 0.105 122.906 122.820 -0.030 0.000 1.898 11 A HA -0.199 4.115 4.320 -0.009 0.000 0.216 11 A C 2.349 179.881 177.584 -0.088 0.000 1.181 11 A CA 1.671 53.684 52.037 -0.039 0.000 0.620 11 A CB -0.887 18.106 19.000 -0.012 0.000 0.819 11 A HN 0.558 nan 8.150 nan 0.000 0.442 12 E N 0.613 120.767 120.200 -0.077 0.000 2.058 12 E HA -0.215 4.130 4.350 -0.009 0.000 0.194 12 E C 2.182 178.696 176.600 -0.143 0.000 0.997 12 E CA 1.360 57.700 56.400 -0.099 0.000 0.801 12 E CB -0.310 29.350 29.700 -0.068 0.000 0.746 12 E HN 0.619 nan 8.360 nan 0.000 0.450 13 R N -0.045 120.385 120.500 -0.117 0.000 2.092 13 R HA -0.078 4.257 4.340 -0.009 0.000 0.231 13 R C 2.719 178.907 176.300 -0.186 0.000 1.119 13 R CA 1.375 57.399 56.100 -0.126 0.000 0.970 13 R CB -0.312 29.941 30.300 -0.080 0.000 0.864 13 R HN 0.120 nan 8.270 nan 0.000 0.440 14 R N 0.847 121.229 120.500 -0.197 0.000 2.090 14 R HA -0.076 4.259 4.340 -0.009 0.000 0.228 14 R C 1.755 177.652 176.300 -0.672 0.000 1.110 14 R CA 1.857 57.799 56.100 -0.264 0.000 0.973 14 R CB 0.005 30.230 30.300 -0.125 0.000 0.869 14 R HN 0.238 nan 8.270 nan 0.000 0.440 15 T N -2.783 111.341 114.554 -0.717 0.000 3.086 15 T HA 0.120 4.465 4.350 -0.009 0.000 0.250 15 T C 1.619 175.824 174.700 -0.824 0.000 1.074 15 T CA -0.139 61.249 62.100 -1.186 0.000 0.988 15 T CB 0.016 68.562 68.868 -0.536 0.000 0.988 15 T HN 0.205 nan 8.240 nan 0.000 0.530 16 R N 1.712 121.905 120.500 -0.512 0.000 2.133 16 R HA -0.127 4.208 4.340 -0.009 0.000 0.245 16 R C 2.452 178.581 176.300 -0.285 0.000 1.137 16 R CA 2.020 57.934 56.100 -0.309 0.000 0.947 16 R CB -0.899 29.272 30.300 -0.216 0.000 0.865 16 R HN 0.483 nan 8.270 nan 0.000 0.437 17 A N -0.353 122.253 122.820 -0.356 0.000 2.216 17 A HA -0.082 4.232 4.320 -0.009 0.000 0.214 17 A C 0.595 178.195 177.584 0.027 0.000 1.160 17 A CA 0.924 52.869 52.037 -0.152 0.000 0.725 17 A CB -0.351 18.620 19.000 -0.047 0.000 0.784 17 A HN 0.641 nan 8.150 nan 0.000 0.472 18 W N -2.486 118.760 121.300 -0.090 0.000 2.653 18 W HA 0.577 5.232 4.660 -0.009 0.000 0.391 18 W C 1.335 177.799 176.519 -0.092 0.000 0.962 18 W CA -0.577 56.699 57.345 -0.116 0.000 1.900 18 W CB -1.371 27.999 29.460 -0.151 0.000 1.176 18 W HN 0.285 nan 8.180 nan 0.000 0.582 19 A N 2.228 125.068 122.820 0.034 0.000 1.917 19 A HA -0.170 4.145 4.320 -0.009 0.000 0.219 19 A C -0.059 177.542 177.584 0.028 0.000 1.182 19 A CA 1.917 53.953 52.037 -0.002 0.000 0.633 19 A CB -1.648 17.329 19.000 -0.038 0.000 0.819 19 A HN 0.049 nan 8.150 nan 0.000 0.448 20 P HA -0.163 nan 4.420 nan 0.000 0.216 20 P C 1.453 178.858 177.300 0.176 0.000 1.153 20 P CA 1.211 64.371 63.100 0.100 0.000 0.848 20 P CB -0.170 31.579 31.700 0.082 0.000 0.787 21 Y N 0.286 120.600 120.300 0.023 0.000 2.181 21 Y HA -0.154 4.390 4.550 -0.009 0.000 0.288 21 Y C 2.018 177.786 175.900 -0.221 0.000 1.146 21 Y CA 1.339 59.427 58.100 -0.021 0.000 1.164 21 Y CB -0.941 37.413 38.460 -0.176 0.000 0.982 21 Y HN -0.174 nan 8.280 nan 0.000 0.515 22 I N 0.046 120.453 120.570 -0.272 0.000 2.361 22 I HA -0.281 3.884 4.170 -0.009 0.000 0.251 22 I C 1.324 177.305 176.117 -0.228 0.000 1.133 22 I CA 1.549 62.534 61.300 -0.525 0.000 1.413 22 I CB -0.317 37.451 38.000 -0.386 0.000 1.073 22 I HN 0.211 nan 8.210 nan 0.000 0.424 23 D N 1.020 121.366 120.400 -0.089 0.000 2.348 23 D HA 0.075 4.709 4.640 -0.009 0.000 0.211 23 D C 1.334 177.639 176.300 0.009 0.000 0.998 23 D CA 0.372 54.364 54.000 -0.012 0.000 0.873 23 D CB 0.176 40.991 40.800 0.025 0.000 0.925 23 D HN 0.194 nan 8.370 nan 0.000 0.524 24 A N 1.098 123.910 122.820 -0.013 0.000 3.074 24 A HA 0.025 4.340 4.320 -0.009 0.000 0.251 24 A C 1.651 179.290 177.584 0.091 0.000 1.695 24 A CA -0.109 51.942 52.037 0.024 0.000 1.343 24 A CB -0.539 18.461 19.000 -0.001 0.000 1.078 24 A HN -0.025 nan 8.150 nan 0.000 0.644 25 K N -0.362 120.089 120.400 0.085 0.000 2.283 25 K HA -0.021 4.294 4.320 -0.009 0.000 0.202 25 K C 0.708 177.456 176.600 0.247 0.000 1.048 25 K CA 0.894 57.270 56.287 0.149 0.000 0.948 25 K CB -0.021 32.535 32.500 0.093 0.000 0.742 25 K HN 0.475 nan 8.250 nan 0.000 0.458 26 L N 0.098 121.393 121.223 0.121 0.000 2.769 26 L HA 0.310 4.644 4.340 -0.009 0.000 0.240 26 L C 0.319 177.041 176.870 -0.246 0.000 1.163 26 L CA 0.815 55.652 54.840 -0.006 0.000 0.962 26 L CB 0.421 42.471 42.059 -0.014 0.000 1.258 26 L HN 0.383 nan 8.230 nan 0.000 0.513 27 G N -1.006 107.584 108.800 -0.350 0.000 2.698 27 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.225 27 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.225 27 G C -0.660 173.929 174.900 -0.519 0.000 1.345 27 G CA -0.621 43.919 45.100 -0.935 0.000 0.871 27 G HN -0.083 nan 8.290 nan 0.000 0.540 28 F N 0.792 120.708 119.950 -0.056 0.000 2.427 28 F HA 0.699 5.221 4.527 -0.008 0.000 0.346 28 F C 1.039 176.990 175.800 0.252 0.000 1.120 28 F CA -0.677 57.417 58.000 0.157 0.000 1.033 28 F CB 1.697 40.824 39.000 0.213 0.000 1.126 28 F HN 0.675 nan 8.300 nan 0.000 0.462 29 R N 2.227 122.936 120.500 0.348 0.000 2.560 29 R HA 0.261 4.595 4.340 -0.009 0.000 0.270 29 R C 0.115 176.467 176.300 0.088 0.000 1.074 29 R CA -0.105 56.091 56.100 0.161 0.000 1.140 29 R CB 0.344 30.688 30.300 0.073 0.000 1.073 29 R HN 0.798 nan 8.270 nan 0.000 0.527 30 N N 1.764 120.343 118.700 -0.202 0.000 2.816 30 N HA -0.180 4.554 4.740 -0.009 0.000 0.247 30 N C -1.484 173.722 175.510 -0.507 0.000 1.100 30 N CA 0.862 53.656 53.050 -0.426 0.000 0.687 30 N CB -1.230 37.208 38.487 -0.082 0.000 1.003 30 N HN 0.589 nan 8.380 nan 0.000 0.554 31 H N -1.761 117.062 119.070 -0.412 0.000 2.985 31 H HA 0.303 4.854 4.556 -0.008 0.000 0.360 31 H C -0.295 174.846 175.328 -0.312 0.000 1.221 31 H CA -0.386 55.598 56.048 -0.106 0.000 1.121 31 H CB 0.756 30.480 29.762 -0.063 0.000 1.854 31 H HN 0.033 nan 8.280 nan 0.000 0.551 32 W N 1.140 122.526 121.300 0.142 0.000 2.316 32 W HA 0.371 5.025 4.660 -0.009 0.000 0.321 32 W C -0.674 175.833 176.519 -0.020 0.000 1.203 32 W CA -0.116 57.343 57.345 0.189 0.000 1.214 32 W CB 0.567 30.160 29.460 0.223 0.000 1.169 32 W HN 0.327 nan 8.180 nan 0.000 0.561 33 Y N 2.934 123.575 120.300 0.568 0.000 2.457 33 Y HA 0.346 4.891 4.550 -0.009 0.000 0.343 33 Y C -2.102 173.820 175.900 0.037 0.000 0.994 33 Y CA -2.848 55.434 58.100 0.304 0.000 1.031 33 Y CB 2.019 40.559 38.460 0.134 0.000 1.246 33 Y HN 0.113 nan 8.280 nan 0.000 0.449 34 P HA 0.164 nan 4.420 nan 0.000 0.285 34 P C 0.157 177.204 177.300 -0.423 0.000 1.259 34 P CA -0.176 62.394 63.100 -0.884 0.000 0.794 34 P CB 2.298 33.035 31.700 -1.604 0.000 0.940 35 V N 0.592 120.306 119.914 -0.333 0.000 3.473 35 V HA 0.455 4.569 4.120 -0.009 0.000 0.253 35 V C 0.495 176.429 176.094 -0.267 0.000 1.340 35 V CA 0.389 62.544 62.300 -0.241 0.000 1.103 35 V CB -0.006 31.723 31.823 -0.156 0.000 0.881 35 V HN 0.338 nan 8.190 nan 0.000 0.451 36 R N -0.132 120.235 120.500 -0.223 0.000 2.734 36 R HA 0.594 4.928 4.340 -0.009 0.000 0.271 36 R C -1.784 174.472 176.300 -0.073 0.000 1.021 36 R CA -0.692 55.338 56.100 -0.117 0.000 0.893 36 R CB 1.826 32.084 30.300 -0.069 0.000 1.244 36 R HN 0.137 nan 8.270 nan 0.000 0.464 37 L N 0.854 122.097 121.223 0.034 0.000 2.395 37 L HA 0.233 4.568 4.340 -0.009 0.000 0.269 37 L C 1.689 178.547 176.870 -0.020 0.000 1.133 37 L CA 0.625 55.464 54.840 -0.001 0.000 0.812 37 L CB 0.887 42.961 42.059 0.025 0.000 1.125 37 L HN 0.666 nan 8.230 nan 0.000 0.452 38 S N 2.043 117.723 115.700 -0.034 0.000 2.380 38 S HA -0.266 4.199 4.470 -0.009 0.000 0.229 38 S C 1.903 176.488 174.600 -0.026 0.000 1.043 38 S CA 1.616 59.796 58.200 -0.033 0.000 1.038 38 S CB -0.292 62.889 63.200 -0.032 0.000 0.872 38 S HN 0.796 nan 8.310 nan 0.000 0.456 39 A N 1.102 123.912 122.820 -0.016 0.000 2.070 39 A HA -0.127 4.187 4.320 -0.009 0.000 0.220 39 A C 1.876 179.453 177.584 -0.012 0.000 1.159 39 A CA 1.278 53.307 52.037 -0.013 0.000 0.656 39 A CB -0.410 18.585 19.000 -0.007 0.000 0.800 39 A HN 0.605 nan 8.150 nan 0.000 0.453 40 E N -0.666 119.531 120.200 -0.005 0.000 2.371 40 E HA 0.047 4.392 4.350 -0.009 0.000 0.194 40 E C -0.446 176.144 176.600 -0.017 0.000 1.012 40 E CA 0.301 56.702 56.400 0.002 0.000 0.860 40 E CB 0.197 29.919 29.700 0.037 0.000 0.811 40 E HN 0.331 nan 8.360 nan 0.000 0.502 41 V N 1.910 121.805 119.914 -0.031 0.000 2.220 41 V HA 0.356 4.471 4.120 -0.009 0.000 0.265 41 V C 0.066 176.124 176.094 -0.061 0.000 1.078 41 V CA -0.561 61.708 62.300 -0.052 0.000 0.872 41 V CB 0.459 32.246 31.823 -0.060 0.000 1.121 41 V HN 0.106 nan 8.190 nan 0.000 0.460 42 A N 2.340 125.126 122.820 -0.056 0.000 2.271 42 A HA 0.649 4.964 4.320 -0.009 0.000 0.288 42 A C 0.316 177.856 177.584 -0.074 0.000 1.094 42 A CA -0.402 51.603 52.037 -0.055 0.000 0.828 42 A CB 0.498 19.474 19.000 -0.039 0.000 1.091 42 A HN 0.709 nan 8.150 nan 0.000 0.493 43 E N 0.755 120.917 120.200 -0.063 0.000 2.529 43 E HA 0.291 4.635 4.350 -0.009 0.000 0.259 43 E C 0.839 177.394 176.600 -0.075 0.000 0.966 43 E CA 1.382 57.741 56.400 -0.070 0.000 0.937 43 E CB -0.056 29.618 29.700 -0.044 0.000 0.923 43 E HN 1.879 nan 8.360 nan 0.000 0.468 44 A N 3.536 126.292 122.820 -0.107 0.000 2.748 44 A HA -0.226 4.088 4.320 -0.009 0.000 0.297 44 A C 0.541 178.079 177.584 -0.077 0.000 1.508 44 A CA 1.308 53.286 52.037 -0.097 0.000 0.799 44 A CB -1.901 17.074 19.000 -0.042 0.000 1.011 44 A HN 0.475 nan 8.150 nan 0.000 0.500 45 S N -0.282 115.358 115.700 -0.100 0.000 2.216 45 S HA 0.544 5.009 4.470 -0.009 0.000 0.156 45 S C -2.673 171.882 174.600 -0.075 0.000 1.665 45 S CA -1.104 57.058 58.200 -0.062 0.000 1.262 45 S CB 0.323 63.495 63.200 -0.046 0.000 1.207 45 S HN 0.262 nan 8.310 nan 0.000 0.427 46 P HA 0.050 nan 4.420 nan 0.000 0.261 46 P C -0.862 176.445 177.300 0.012 0.000 1.173 46 P CA 0.042 63.124 63.100 -0.029 0.000 0.760 46 P CB 0.506 32.291 31.700 0.141 0.000 0.783 47 V N 2.145 122.063 119.914 0.007 0.000 2.525 47 V HA 0.658 4.773 4.120 -0.009 0.000 0.299 47 V C -2.582 173.526 176.094 0.023 0.000 1.034 47 V CA -2.759 59.547 62.300 0.010 0.000 0.863 47 V CB 2.118 33.932 31.823 -0.014 0.000 0.999 47 V HN 0.350 nan 8.190 nan 0.000 0.423 48 P HA 0.598 nan 4.420 nan 0.000 0.284 48 P C -0.628 176.658 177.300 -0.023 0.000 1.253 48 P CA -0.255 62.853 63.100 0.015 0.000 0.800 48 P CB 2.079 33.793 31.700 0.023 0.000 0.961 49 V N -0.356 119.529 119.914 -0.047 0.000 3.181 49 V HA 0.664 4.779 4.120 -0.009 0.000 0.308 49 V C -1.187 174.852 176.094 -0.092 0.000 1.214 49 V CA -0.985 61.268 62.300 -0.079 0.000 1.053 49 V CB 2.033 33.793 31.823 -0.105 0.000 1.069 49 V HN 0.605 nan 8.190 nan 0.000 0.441 50 Q N 1.668 121.409 119.800 -0.098 0.000 2.285 50 Q HA 0.785 5.119 4.340 -0.009 0.000 0.269 50 Q C -1.773 174.161 176.000 -0.110 0.000 1.030 50 Q CA -0.807 54.938 55.803 -0.096 0.000 0.788 50 Q CB 2.295 30.991 28.738 -0.069 0.000 1.266 50 Q HN 1.059 nan 8.270 nan 0.000 0.438 51 L N 1.270 122.414 121.223 -0.132 0.000 2.445 51 L HA 0.582 4.917 4.340 -0.009 0.000 0.262 51 L C -0.614 176.149 176.870 -0.179 0.000 0.974 51 L CA -1.135 53.603 54.840 -0.169 0.000 0.822 51 L CB 1.603 43.540 42.059 -0.205 0.000 1.339 51 L HN 0.702 nan 8.230 nan 0.000 0.409 52 L N 3.340 124.427 121.223 -0.226 0.000 3.839 52 L HA -0.190 4.145 4.340 -0.009 0.000 0.416 52 L C 1.328 178.140 176.870 -0.096 0.000 1.195 52 L CA 1.541 56.255 54.840 -0.209 0.000 0.946 52 L CB -1.761 40.139 42.059 -0.265 0.000 1.891 52 L HN 1.293 nan 8.230 nan 0.000 0.963 53 G N -2.022 106.741 108.800 -0.062 0.000 2.184 53 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.264 53 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.264 53 G C 0.292 175.182 174.900 -0.016 0.000 0.975 53 G CA 0.501 45.587 45.100 -0.023 0.000 0.642 53 G HN 0.530 nan 8.290 nan 0.000 0.536 54 E N 0.664 120.848 120.200 -0.027 0.000 2.175 54 E HA 0.427 4.772 4.350 -0.009 0.000 0.278 54 E C -0.055 176.520 176.600 -0.042 0.000 0.969 54 E CA -0.640 55.760 56.400 0.001 0.000 0.796 54 E CB 0.996 30.738 29.700 0.071 0.000 1.104 54 E HN 0.216 nan 8.360 nan 0.000 0.395 55 K N 2.425 122.814 120.400 -0.019 0.000 2.262 55 K HA 0.347 4.662 4.320 -0.009 0.000 0.282 55 K C -0.660 175.905 176.600 -0.059 0.000 1.066 55 K CA -0.383 55.881 56.287 -0.038 0.000 0.901 55 K CB 1.253 33.748 32.500 -0.008 0.000 1.089 55 K HN 0.195 nan 8.250 nan 0.000 0.476 56 V N 3.986 123.828 119.914 -0.120 0.000 2.864 56 V HA 0.443 4.557 4.120 -0.009 0.000 0.314 56 V C -0.336 175.736 176.094 -0.037 0.000 1.073 56 V CA -1.082 61.123 62.300 -0.158 0.000 0.956 56 V CB 2.286 33.858 31.823 -0.419 0.000 1.023 56 V HN 0.651 nan 8.190 nan 0.000 0.435 57 L N 4.157 125.414 121.223 0.056 0.000 2.325 57 L HA 0.607 4.942 4.340 -0.009 0.000 0.281 57 L C -1.096 175.931 176.870 0.261 0.000 1.004 57 L CA -0.415 54.528 54.840 0.172 0.000 0.823 57 L CB 1.483 43.693 42.059 0.252 0.000 1.236 57 L HN 0.538 nan 8.230 nan 0.000 0.415 58 L N 4.076 125.383 121.223 0.140 0.000 2.352 58 L HA 0.621 4.956 4.340 -0.009 0.000 0.269 58 L C -0.532 176.254 176.870 -0.140 0.000 1.034 58 L CA -0.681 54.191 54.840 0.054 0.000 0.806 58 L CB 1.836 43.890 42.059 -0.009 0.000 1.244 58 L HN 0.550 nan 8.230 nan 0.000 0.447 59 N N 0.541 119.053 118.700 -0.313 0.000 2.815 59 N HA 0.264 4.999 4.740 -0.009 0.000 0.253 59 N C -1.678 173.604 175.510 -0.380 0.000 1.202 59 N CA -0.752 51.953 53.050 -0.576 0.000 0.925 59 N CB 2.118 39.682 38.487 -1.539 0.000 1.622 59 N HN 0.537 nan 8.380 nan 0.000 0.497 60 R N 2.560 122.886 120.500 -0.290 0.000 2.265 60 R HA 0.631 4.966 4.340 -0.009 0.000 0.328 60 R C -1.387 174.822 176.300 -0.152 0.000 0.969 60 R CA -0.504 55.489 56.100 -0.178 0.000 0.832 60 R CB 0.643 30.868 30.300 -0.125 0.000 1.139 60 R HN 0.320 nan 8.270 nan 0.000 0.457 61 V N 5.148 125.027 119.914 -0.057 0.000 2.378 61 V HA 0.184 4.298 4.120 -0.009 0.000 0.288 61 V C -0.299 175.820 176.094 0.043 0.000 1.016 61 V CA -0.674 61.627 62.300 0.001 0.000 0.840 61 V CB 1.561 33.427 31.823 0.072 0.000 0.994 61 V HN 0.940 nan 8.190 nan 0.000 0.431 62 D N 4.428 124.839 120.400 0.018 0.000 2.699 62 D HA -0.198 4.437 4.640 -0.009 0.000 0.239 62 D C 1.375 177.677 176.300 0.004 0.000 1.136 62 D CA 1.634 55.647 54.000 0.021 0.000 0.668 62 D CB -0.989 39.839 40.800 0.046 0.000 1.060 62 D HN 1.391 nan 8.370 nan 0.000 0.429 63 G N -2.139 106.649 108.800 -0.020 0.000 2.245 63 G HA2 -0.362 3.593 3.960 -0.009 0.000 0.264 63 G HA3 -0.362 3.593 3.960 -0.009 0.000 0.264 63 G C 0.454 175.317 174.900 -0.060 0.000 0.985 63 G CA 0.446 45.525 45.100 -0.036 0.000 0.625 63 G HN 0.638 nan 8.290 nan 0.000 0.536 64 V N 1.618 121.488 119.914 -0.074 0.000 2.407 64 V HA 0.550 4.665 4.120 -0.009 0.000 0.278 64 V C 0.868 176.777 176.094 -0.309 0.000 1.037 64 V CA -0.783 61.414 62.300 -0.170 0.000 0.900 64 V CB 1.777 33.498 31.823 -0.171 0.000 0.983 64 V HN 0.248 nan 8.190 nan 0.000 0.459 65 V N 5.838 125.584 119.914 -0.279 0.000 2.555 65 V HA 0.288 4.403 4.120 -0.009 0.000 0.286 65 V C 0.106 175.994 176.094 -0.344 0.000 1.044 65 V CA -0.185 61.973 62.300 -0.237 0.000 1.026 65 V CB 0.285 32.045 31.823 -0.106 0.000 0.981 65 V HN 0.796 nan 8.190 nan 0.000 0.480 66 H N 2.591 121.674 119.070 0.022 0.000 2.679 66 H HA 0.814 5.365 4.556 -0.009 0.000 0.367 66 H C -0.261 175.182 175.328 0.192 0.000 1.162 66 H CA -0.537 55.596 56.048 0.141 0.000 1.181 66 H CB 2.324 32.217 29.762 0.218 0.000 1.693 66 H HN 0.712 nan 8.280 nan 0.000 0.538 67 A N 2.821 125.880 122.820 0.397 0.000 2.381 67 A HA 0.595 4.910 4.320 -0.009 0.000 0.299 67 A C -0.521 177.298 177.584 0.393 0.000 1.049 67 A CA -0.638 51.598 52.037 0.332 0.000 0.715 67 A CB 0.803 19.937 19.000 0.223 0.000 1.222 67 A HN 0.645 nan 8.150 nan 0.000 0.428 68 I N -0.614 120.160 120.570 0.342 0.000 2.934 68 I HA 0.888 5.053 4.170 -0.009 0.000 0.306 68 I C 0.284 176.525 176.117 0.206 0.000 1.110 68 I CA -1.289 60.169 61.300 0.264 0.000 1.019 68 I CB 2.152 40.206 38.000 0.090 0.000 1.227 68 I HN 0.708 nan 8.210 nan 0.000 0.434 69 A N 2.122 125.071 122.820 0.215 0.000 2.511 69 A HA 0.062 4.377 4.320 -0.009 0.000 0.242 69 A C 0.144 177.743 177.584 0.026 0.000 1.069 69 A CA 0.149 52.286 52.037 0.168 0.000 0.763 69 A CB -0.131 18.942 19.000 0.122 0.000 1.001 69 A HN 0.785 nan 8.150 nan 0.000 0.498 70 D N 1.174 121.590 120.400 0.026 0.000 2.994 70 D HA 0.217 4.852 4.640 -0.009 0.000 0.240 70 D C 0.188 176.491 176.300 0.004 0.000 1.195 70 D CA 0.248 54.257 54.000 0.015 0.000 0.957 70 D CB -0.656 40.163 40.800 0.032 0.000 1.105 70 D HN 0.535 nan 8.370 nan 0.000 0.477 71 R N 0.722 121.196 120.500 -0.043 0.000 2.522 71 R HA 0.276 4.611 4.340 -0.009 0.000 0.273 71 R C -1.397 174.833 176.300 -0.117 0.000 1.133 71 R CA -0.706 55.366 56.100 -0.047 0.000 0.969 71 R CB 0.687 30.971 30.300 -0.026 0.000 1.235 71 R HN 0.168 nan 8.270 nan 0.000 0.433 72 C N 5.243 124.477 119.300 -0.109 0.000 2.644 72 C HA 0.231 4.686 4.460 -0.009 0.000 0.417 72 C C 1.860 176.781 174.990 -0.115 0.000 1.304 72 C CA -0.396 58.554 59.018 -0.114 0.000 2.035 72 C CB -0.334 27.337 27.740 -0.114 0.000 2.673 72 C HN 0.963 nan 8.230 nan 0.000 0.602 73 L N 3.848 125.050 121.223 -0.035 0.000 2.291 73 L HA -0.047 4.287 4.340 -0.009 0.000 0.214 73 L C 2.393 179.110 176.870 -0.255 0.000 1.120 73 L CA 0.999 55.808 54.840 -0.052 0.000 0.799 73 L CB -0.854 41.298 42.059 0.156 0.000 0.925 73 L HN 0.863 nan 8.230 nan 0.000 0.446 74 H N 0.813 119.416 119.070 -0.778 0.000 2.300 74 H HA -0.040 4.510 4.556 -0.009 0.000 0.302 74 H C 1.196 176.199 175.328 -0.542 0.000 1.049 74 H CA 0.975 56.368 56.048 -1.093 0.000 1.254 74 H CB 0.451 29.157 29.762 -1.761 0.000 1.396 74 H HN 0.049 nan 8.280 nan 0.000 0.518 75 R N -0.115 120.015 120.500 -0.616 0.000 2.546 75 R HA 0.150 4.484 4.340 -0.009 0.000 0.320 75 R C 0.782 176.950 176.300 -0.220 0.000 1.021 75 R CA 0.467 56.291 56.100 -0.460 0.000 1.088 75 R CB 0.469 30.478 30.300 -0.485 0.000 1.278 75 R HN 0.728 nan 8.270 nan 0.000 0.557 76 G N 1.447 110.133 108.800 -0.191 0.000 2.203 76 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.263 76 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.263 76 G C 0.479 175.346 174.900 -0.056 0.000 1.012 76 G CA 0.618 45.655 45.100 -0.105 0.000 0.749 76 G HN 0.299 nan 8.290 nan 0.000 0.512 77 V N -2.560 117.311 119.914 -0.071 0.000 3.185 77 V HA 0.724 4.839 4.120 -0.009 0.000 0.305 77 V C 0.842 176.983 176.094 0.077 0.000 1.090 77 V CA 0.191 62.502 62.300 0.018 0.000 1.107 77 V CB 1.091 32.856 31.823 -0.097 0.000 1.061 77 V HN 0.343 nan 8.190 nan 0.000 0.480 78 T N 4.213 118.894 114.554 0.211 0.000 2.737 78 T HA 0.391 4.736 4.350 -0.009 0.000 0.296 78 T C 1.238 176.152 174.700 0.358 0.000 0.922 78 T CA -0.116 62.103 62.100 0.198 0.000 1.079 78 T CB 0.704 69.664 68.868 0.153 0.000 0.892 78 T HN 0.619 nan 8.240 nan 0.000 0.514 79 L N 2.832 124.195 121.223 0.234 0.000 2.013 79 L HA -0.158 4.176 4.340 -0.009 0.000 0.212 79 L C 2.791 179.869 176.870 0.347 0.000 1.073 79 L CA 1.512 56.532 54.840 0.300 0.000 0.753 79 L CB -0.687 41.440 42.059 0.114 0.000 0.890 79 L HN 0.712 nan 8.230 nan 0.000 0.432 80 S N -1.587 114.235 115.700 0.204 0.000 2.595 80 S HA -0.138 4.327 4.470 -0.009 0.000 0.235 80 S C 1.290 175.920 174.600 0.050 0.000 0.974 80 S CA 0.881 59.160 58.200 0.131 0.000 0.942 80 S CB -0.425 62.831 63.200 0.094 0.000 0.766 80 S HN 0.352 nan 8.310 nan 0.000 0.536 81 D N 1.770 122.195 120.400 0.041 0.000 2.264 81 D HA 0.082 4.717 4.640 -0.009 0.000 0.208 81 D C 0.754 176.813 176.300 -0.402 0.000 0.966 81 D CA 1.109 55.000 54.000 -0.183 0.000 0.864 81 D CB 0.043 40.703 40.800 -0.233 0.000 0.933 81 D HN 0.558 nan 8.370 nan 0.000 0.499 82 K N 0.270 120.437 120.400 -0.389 0.000 2.805 82 K HA 0.163 4.478 4.320 -0.009 0.000 0.276 82 K C -1.488 175.123 176.600 0.018 0.000 1.209 82 K CA -0.232 55.861 56.287 -0.324 0.000 1.065 82 K CB 0.900 33.005 32.500 -0.658 0.000 1.363 82 K HN -0.288 nan 8.250 nan 0.000 0.546 83 V N 3.248 123.198 119.914 0.060 0.000 2.529 83 V HA 0.097 4.212 4.120 -0.009 0.000 0.292 83 V C -0.016 176.129 176.094 0.086 0.000 1.028 83 V CA 0.479 62.857 62.300 0.130 0.000 1.074 83 V CB 0.837 32.733 31.823 0.122 0.000 0.958 83 V HN 0.636 nan 8.190 nan 0.000 0.481 84 E N 3.657 123.906 120.200 0.081 0.000 2.265 84 E HA 0.449 4.794 4.350 -0.009 0.000 0.262 84 E C -1.554 174.886 176.600 -0.266 0.000 0.889 84 E CA -0.505 55.827 56.400 -0.113 0.000 0.789 84 E CB 1.829 31.537 29.700 0.015 0.000 1.221 84 E HN 0.657 nan 8.360 nan 0.000 0.414 85 C N 2.878 121.934 119.300 -0.407 0.000 2.340 85 C HA 0.362 4.817 4.460 -0.009 0.000 0.323 85 C C -0.057 174.660 174.990 -0.455 0.000 1.260 85 C CA -0.592 58.274 59.018 -0.254 0.000 1.464 85 C CB -0.419 27.352 27.740 0.053 0.000 2.156 85 C HN 0.848 nan 8.230 nan 0.000 0.476 86 Y N 1.277 121.649 120.300 0.120 0.000 2.481 86 Y HA 0.278 4.823 4.550 -0.009 0.000 0.247 86 Y C 1.319 177.267 175.900 0.080 0.000 1.151 86 Y CA -0.047 58.107 58.100 0.089 0.000 1.238 86 Y CB 0.199 38.703 38.460 0.072 0.000 1.179 86 Y HN 0.702 nan 8.280 nan 0.000 0.524 87 S N -1.445 114.360 115.700 0.175 0.000 2.550 87 S HA 0.291 4.756 4.470 -0.009 0.000 0.270 87 S C 0.438 175.124 174.600 0.142 0.000 1.145 87 S CA -0.970 57.316 58.200 0.142 0.000 0.852 87 S CB 2.187 65.463 63.200 0.126 0.000 1.119 87 S HN 0.128 nan 8.310 nan 0.000 0.465 88 K N 1.236 121.708 120.400 0.120 0.000 2.063 88 K HA -0.072 4.243 4.320 -0.009 0.000 0.208 88 K C 1.691 178.397 176.600 0.177 0.000 1.048 88 K CA 1.740 58.099 56.287 0.120 0.000 0.928 88 K CB -0.601 31.949 32.500 0.085 0.000 0.713 88 K HN 0.795 nan 8.250 nan 0.000 0.442 89 A N 0.576 123.503 122.820 0.178 0.000 2.251 89 A HA 0.064 4.379 4.320 -0.009 0.000 0.209 89 A C 0.633 178.400 177.584 0.306 0.000 1.187 89 A CA 0.619 52.792 52.037 0.226 0.000 0.823 89 A CB -0.134 18.941 19.000 0.125 0.000 0.846 89 A HN 0.531 nan 8.150 nan 0.000 0.486 90 T N -3.184 111.529 114.554 0.265 0.000 2.864 90 T HA 0.696 5.040 4.350 -0.009 0.000 0.289 90 T C -0.652 174.096 174.700 0.080 0.000 1.082 90 T CA -0.748 61.404 62.100 0.086 0.000 1.009 90 T CB 1.479 70.377 68.868 0.050 0.000 1.234 90 T HN 0.409 nan 8.240 nan 0.000 0.526 91 I N 0.348 120.833 120.570 -0.141 0.000 2.686 91 I HA 0.635 4.800 4.170 -0.009 0.000 0.295 91 I C -1.266 174.879 176.117 0.047 0.000 1.114 91 I CA -0.598 60.664 61.300 -0.062 0.000 1.038 91 I CB 2.210 40.012 38.000 -0.331 0.000 1.238 91 I HN 0.781 nan 8.210 nan 0.000 0.420 92 S N 6.153 121.924 115.700 0.118 0.000 2.473 92 S HA 0.293 4.758 4.470 -0.009 0.000 0.307 92 S C -0.618 174.120 174.600 0.230 0.000 1.094 92 S CA -0.481 57.840 58.200 0.201 0.000 1.070 92 S CB 1.286 64.684 63.200 0.331 0.000 1.019 92 S HN 0.760 nan 8.310 nan 0.000 0.480 93 C N 6.317 125.753 119.300 0.227 0.000 2.642 93 C HA 0.114 4.569 4.460 -0.009 0.000 0.420 93 C C 1.972 177.028 174.990 0.109 0.000 1.349 93 C CA -0.473 58.612 59.018 0.110 0.000 1.821 93 C CB -0.816 26.946 27.740 0.037 0.000 2.637 93 C HN 1.039 nan 8.230 nan 0.000 0.605 94 W N 4.989 126.386 121.300 0.163 0.000 2.721 94 W HA -0.044 4.611 4.660 -0.009 0.000 0.245 94 W C 1.207 177.810 176.519 0.139 0.000 1.276 94 W CA 0.214 57.641 57.345 0.136 0.000 1.342 94 W CB -1.114 28.389 29.460 0.072 0.000 1.135 94 W HN 0.844 nan 8.180 nan 0.000 0.654 95 Y N 1.740 121.758 120.300 -0.469 0.000 2.239 95 Y HA 0.029 4.574 4.550 -0.009 0.000 0.293 95 Y C 1.273 176.846 175.900 -0.546 0.000 1.126 95 Y CA 1.309 59.063 58.100 -0.576 0.000 1.128 95 Y CB -0.732 37.157 38.460 -0.952 0.000 1.066 95 Y HN -0.027 nan 8.280 nan 0.000 0.516 96 H N -1.341 117.752 119.070 0.038 0.000 2.767 96 H HA 0.379 4.929 4.556 -0.009 0.000 0.260 96 H C 1.242 176.662 175.328 0.154 0.000 1.172 96 H CA 0.227 56.302 56.048 0.045 0.000 1.048 96 H CB 0.444 30.176 29.762 -0.050 0.000 1.697 96 H HN 0.358 nan 8.280 nan 0.000 0.606 97 G N 0.466 109.401 108.800 0.225 0.000 2.203 97 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.263 97 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.263 97 G C -0.373 174.666 174.900 0.233 0.000 1.012 97 G CA -0.140 45.092 45.100 0.220 0.000 0.749 97 G HN 0.266 nan 8.290 nan 0.000 0.512 98 W N 0.676 121.927 121.300 -0.081 0.000 2.264 98 W HA 0.504 5.159 4.660 -0.008 0.000 0.331 98 W C 0.795 177.089 176.519 -0.376 0.000 1.364 98 W CA 0.315 57.496 57.345 -0.273 0.000 1.253 98 W CB 0.435 29.729 29.460 -0.276 0.000 1.215 98 W HN 0.064 nan 8.180 nan 0.000 0.561 99 T N 5.016 119.374 114.554 -0.328 0.000 2.779 99 T HA 0.461 4.806 4.350 -0.009 0.000 0.280 99 T C -1.143 173.308 174.700 -0.414 0.000 0.987 99 T CA -0.426 61.526 62.100 -0.247 0.000 0.966 99 T CB 0.450 69.270 68.868 -0.081 0.000 0.933 99 T HN 0.029 nan 8.240 nan 0.000 0.442 100 Y N 0.903 121.163 120.300 -0.067 0.000 2.485 100 Y HA 0.566 5.111 4.550 -0.009 0.000 0.345 100 Y C 0.779 176.559 175.900 -0.199 0.000 0.998 100 Y CA -1.448 56.584 58.100 -0.113 0.000 1.059 100 Y CB 1.270 39.654 38.460 -0.127 0.000 1.234 100 Y HN 0.332 nan 8.280 nan 0.000 0.461 101 R N 0.905 121.418 120.500 0.023 0.000 2.441 101 R HA 0.061 4.396 4.340 -0.009 0.000 0.284 101 R C -0.097 176.170 176.300 -0.056 0.000 1.070 101 R CA -0.205 55.884 56.100 -0.017 0.000 1.047 101 R CB 0.683 30.997 30.300 0.022 0.000 1.016 101 R HN 0.899 nan 8.270 nan 0.000 0.477 102 W N 1.245 122.522 121.300 -0.038 0.000 2.388 102 W HA -0.167 4.487 4.660 -0.009 0.000 0.294 102 W C 1.918 178.297 176.519 -0.232 0.000 1.212 102 W CA 1.211 58.500 57.345 -0.094 0.000 1.271 102 W CB -0.082 29.305 29.460 -0.122 0.000 1.126 102 W HN 0.712 nan 8.180 nan 0.000 0.535 103 D N -0.028 120.263 120.400 -0.182 0.000 2.178 103 D HA -0.176 4.458 4.640 -0.009 0.000 0.202 103 D C 1.074 177.410 176.300 0.059 0.000 0.974 103 D CA 1.713 55.601 54.000 -0.186 0.000 0.841 103 D CB -0.992 39.710 40.800 -0.163 0.000 0.953 103 D HN 0.329 nan 8.370 nan 0.000 0.478 104 N N -2.073 116.659 118.700 0.054 0.000 2.143 104 N HA 0.165 4.900 4.740 -0.009 0.000 0.229 104 N C 1.483 177.037 175.510 0.074 0.000 1.294 104 N CA 0.243 53.336 53.050 0.072 0.000 0.883 104 N CB 0.241 38.761 38.487 0.056 0.000 1.148 104 N HN 0.219 nan 8.380 nan 0.000 0.511 105 G N 0.894 109.737 108.800 0.071 0.000 2.205 105 G HA2 -0.441 3.514 3.960 -0.009 0.000 0.269 105 G HA3 -0.441 3.514 3.960 -0.009 0.000 0.269 105 G C 0.055 175.051 174.900 0.161 0.000 0.977 105 G CA 0.943 46.088 45.100 0.075 0.000 0.652 105 G HN 0.753 nan 8.290 nan 0.000 0.539 106 K N 0.068 120.541 120.400 0.121 0.000 2.436 106 K HA 0.339 4.653 4.320 -0.009 0.000 0.275 106 K C 0.496 177.169 176.600 0.120 0.000 0.999 106 K CA -0.760 55.598 56.287 0.118 0.000 0.980 106 K CB 0.222 32.750 32.500 0.048 0.000 0.919 106 K HN 0.229 nan 8.250 nan 0.000 0.484 107 L N 7.298 128.575 121.223 0.089 0.000 2.385 107 L HA 0.055 4.390 4.340 -0.009 0.000 0.285 107 L C 0.546 177.317 176.870 -0.165 0.000 1.125 107 L CA 0.219 54.977 54.840 -0.138 0.000 0.890 107 L CB 0.677 42.657 42.059 -0.132 0.000 1.251 107 L HN 0.625 nan 8.230 nan 0.000 0.445 108 V N 0.307 120.126 119.914 -0.158 0.000 3.354 108 V HA 0.376 4.490 4.120 -0.009 0.000 0.258 108 V C 0.351 176.354 176.094 -0.153 0.000 1.159 108 V CA 0.479 62.705 62.300 -0.123 0.000 1.125 108 V CB -0.327 31.455 31.823 -0.067 0.000 0.774 108 V HN 0.713 nan 8.190 nan 0.000 0.464 109 D N -0.558 119.716 120.400 -0.210 0.000 2.622 109 D HA 0.541 5.175 4.640 -0.009 0.000 0.255 109 D C -1.309 174.821 176.300 -0.284 0.000 1.246 109 D CA -0.384 53.495 54.000 -0.203 0.000 0.795 109 D CB 2.842 43.572 40.800 -0.117 0.000 1.369 109 D HN 0.116 nan 8.370 nan 0.000 0.425 110 I N 2.483 122.895 120.570 -0.263 0.000 2.542 110 I HA 0.038 4.202 4.170 -0.009 0.000 0.278 110 I C 0.900 176.939 176.117 -0.132 0.000 1.069 110 I CA -0.484 60.648 61.300 -0.281 0.000 1.100 110 I CB 1.733 39.442 38.000 -0.486 0.000 1.204 110 I HN 0.159 nan 8.210 nan 0.000 0.470 111 L N 3.717 124.908 121.223 -0.054 0.000 2.129 111 L HA -0.193 4.142 4.340 -0.009 0.000 0.212 111 L C 2.630 179.489 176.870 -0.019 0.000 1.087 111 L CA 2.331 57.153 54.840 -0.029 0.000 0.757 111 L CB -1.140 40.917 42.059 -0.003 0.000 0.896 111 L HN 0.727 nan 8.230 nan 0.000 0.434 112 T N -4.301 110.261 114.554 0.013 0.000 3.129 112 T HA 0.065 4.410 4.350 -0.009 0.000 0.251 112 T C 0.755 175.451 174.700 -0.007 0.000 1.117 112 T CA 0.382 62.498 62.100 0.027 0.000 1.034 112 T CB -0.276 68.648 68.868 0.094 0.000 0.968 112 T HN 0.243 nan 8.240 nan 0.000 0.526 113 N N 0.997 119.666 118.700 -0.051 0.000 3.354 113 N HA 0.198 4.933 4.740 -0.009 0.000 0.196 113 N C -2.675 172.768 175.510 -0.112 0.000 1.486 113 N CA -1.398 51.608 53.050 -0.073 0.000 0.768 113 N CB 1.264 39.706 38.487 -0.075 0.000 1.625 113 N HN -0.101 nan 8.380 nan 0.000 0.636 114 P HA -0.072 nan 4.420 nan 0.000 0.231 114 P C 0.805 178.043 177.300 -0.103 0.000 1.158 114 P CA 1.080 64.119 63.100 -0.102 0.000 0.763 114 P CB 0.076 31.732 31.700 -0.074 0.000 0.805 115 T N -5.147 109.352 114.554 -0.093 0.000 3.060 115 T HA 0.093 4.437 4.350 -0.009 0.000 0.249 115 T C 0.968 175.607 174.700 -0.101 0.000 1.079 115 T CA -0.202 61.847 62.100 -0.084 0.000 1.013 115 T CB -0.696 68.135 68.868 -0.062 0.000 0.975 115 T HN -0.020 nan 8.240 nan 0.000 0.518 116 S N 1.771 117.391 115.700 -0.134 0.000 2.563 116 S HA 0.075 4.540 4.470 -0.009 0.000 0.294 116 S C 1.575 176.083 174.600 -0.155 0.000 1.279 116 S CA -0.040 58.066 58.200 -0.157 0.000 1.069 116 S CB 0.559 63.613 63.200 -0.243 0.000 0.828 116 S HN 0.567 nan 8.310 nan 0.000 0.497 117 V N 3.624 123.468 119.914 -0.116 0.000 3.305 117 V HA 0.009 4.124 4.120 -0.009 0.000 0.269 117 V C 1.858 177.883 176.094 -0.116 0.000 1.157 117 V CA 0.814 63.054 62.300 -0.100 0.000 1.157 117 V CB -0.665 31.119 31.823 -0.064 0.000 0.772 117 V HN 0.772 nan 8.190 nan 0.000 0.498 118 Q N 0.847 120.556 119.800 -0.153 0.000 2.311 118 Q HA 0.284 4.618 4.340 -0.009 0.000 0.203 118 Q C 1.036 176.909 176.000 -0.212 0.000 0.954 118 Q CA 0.422 56.144 55.803 -0.135 0.000 0.885 118 Q CB -0.145 28.440 28.738 -0.255 0.000 0.963 118 Q HN 0.659 nan 8.270 nan 0.000 0.471 119 I N 0.867 121.265 120.570 -0.287 0.000 2.752 119 I HA -0.093 4.072 4.170 -0.009 0.000 0.289 119 I C 1.385 177.388 176.117 -0.189 0.000 1.197 119 I CA 1.145 62.281 61.300 -0.275 0.000 1.432 119 I CB 0.179 38.030 38.000 -0.247 0.000 1.359 119 I HN 0.413 nan 8.210 nan 0.000 0.571 120 G N 5.174 113.875 108.800 -0.165 0.000 2.184 120 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.264 120 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.264 120 G C 1.050 175.861 174.900 -0.149 0.000 0.975 120 G CA 0.244 45.269 45.100 -0.126 0.000 0.642 120 G HN 0.705 nan 8.290 nan 0.000 0.536 121 R N -0.091 120.267 120.500 -0.236 0.000 2.362 121 R HA 0.236 4.571 4.340 -0.009 0.000 0.227 121 R C 0.381 176.291 176.300 -0.650 0.000 0.905 121 R CA 0.222 56.064 56.100 -0.430 0.000 1.067 121 R CB 0.277 30.250 30.300 -0.545 0.000 1.078 121 R HN 0.584 nan 8.270 nan 0.000 0.516 122 H N -0.989 118.081 119.070 -0.001 0.000 2.949 122 H HA 0.684 5.235 4.556 -0.009 0.000 0.356 122 H C -1.081 174.308 175.328 0.103 0.000 1.212 122 H CA -1.040 55.050 56.048 0.070 0.000 1.136 122 H CB 2.226 32.073 29.762 0.141 0.000 1.869 122 H HN 0.024 nan 8.280 nan 0.000 0.556 123 A N 1.541 124.522 122.820 0.270 0.000 2.540 123 A HA 0.401 4.716 4.320 -0.009 0.000 0.297 123 A C -1.443 176.233 177.584 0.154 0.000 1.056 123 A CA -0.607 51.555 52.037 0.208 0.000 0.700 123 A CB 1.483 20.553 19.000 0.117 0.000 1.280 123 A HN 0.297 nan 8.150 nan 0.000 0.398 124 L N 1.538 122.816 121.223 0.092 0.000 2.452 124 L HA 0.296 4.631 4.340 -0.009 0.000 0.267 124 L C 0.997 177.870 176.870 0.004 0.000 1.188 124 L CA 0.408 55.222 54.840 -0.044 0.000 0.821 124 L CB 0.478 42.394 42.059 -0.239 0.000 1.102 124 L HN 0.795 nan 8.230 nan 0.000 0.470 125 K N 1.009 121.407 120.400 -0.004 0.000 2.326 125 K HA 0.282 4.597 4.320 -0.009 0.000 0.275 125 K C -0.469 176.139 176.600 0.013 0.000 1.018 125 K CA -0.274 55.994 56.287 -0.031 0.000 0.962 125 K CB 0.538 32.980 32.500 -0.097 0.000 0.953 125 K HN 0.811 nan 8.250 nan 0.000 0.475 126 T N 0.543 115.091 114.554 -0.009 0.000 2.918 126 T HA 0.390 4.734 4.350 -0.009 0.000 0.286 126 T C -0.974 173.743 174.700 0.029 0.000 1.026 126 T CA -0.745 61.429 62.100 0.123 0.000 1.031 126 T CB 0.680 69.632 68.868 0.140 0.000 1.046 126 T HN 0.397 nan 8.240 nan 0.000 0.479 127 Y N 0.899 121.272 120.300 0.123 0.000 2.341 127 Y HA 0.499 5.044 4.550 -0.009 0.000 0.338 127 Y C -2.379 173.615 175.900 0.157 0.000 0.965 127 Y CA -2.596 55.577 58.100 0.122 0.000 1.108 127 Y CB 1.393 39.920 38.460 0.112 0.000 1.180 127 Y HN 0.511 nan 8.280 nan 0.000 0.458 128 P HA 0.088 nan 4.420 nan 0.000 0.266 128 P C -0.922 176.641 177.300 0.438 0.000 1.195 128 P CA 0.113 63.368 63.100 0.259 0.000 0.768 128 P CB 0.699 32.448 31.700 0.081 0.000 0.838 129 V N 4.859 125.037 119.914 0.440 0.000 2.864 129 V HA 0.630 4.745 4.120 -0.009 0.000 0.314 129 V C 0.002 176.282 176.094 0.310 0.000 1.073 129 V CA -0.608 61.949 62.300 0.428 0.000 0.956 129 V CB 2.278 34.232 31.823 0.219 0.000 1.023 129 V HN 0.433 nan 8.190 nan 0.000 0.435 130 R N 2.157 122.779 120.500 0.203 0.000 2.548 130 R HA 0.457 4.791 4.340 -0.009 0.000 0.280 130 R C -1.155 175.180 176.300 0.058 0.000 1.061 130 R CA -0.576 55.483 56.100 -0.069 0.000 0.915 130 R CB 2.291 32.252 30.300 -0.565 0.000 1.210 130 R HN 0.920 nan 8.270 nan 0.000 0.442 131 E N 2.486 122.692 120.200 0.010 0.000 2.145 131 E HA 0.285 4.630 4.350 -0.009 0.000 0.262 131 E C -0.994 175.615 176.600 0.016 0.000 0.883 131 E CA -0.336 56.096 56.400 0.054 0.000 0.748 131 E CB 1.037 30.740 29.700 0.004 0.000 1.140 131 E HN 0.288 nan 8.360 nan 0.000 0.417 132 E N 3.263 123.519 120.200 0.093 0.000 2.366 132 E HA 0.211 4.556 4.350 -0.009 0.000 0.278 132 E C -0.741 175.897 176.600 0.064 0.000 0.923 132 E CA -0.899 55.510 56.400 0.015 0.000 0.761 132 E CB 1.627 31.280 29.700 -0.078 0.000 1.231 132 E HN 0.416 nan 8.360 nan 0.000 0.443 133 K N 0.386 120.734 120.400 -0.086 0.000 3.035 133 K HA -0.229 4.086 4.320 -0.009 0.000 0.262 133 K C 0.669 177.221 176.600 -0.079 0.000 1.024 133 K CA 1.092 57.282 56.287 -0.162 0.000 0.748 133 K CB -2.014 30.264 32.500 -0.371 0.000 1.247 133 K HN 1.101 nan 8.250 nan 0.000 0.482 134 G N -0.695 108.069 108.800 -0.060 0.000 2.160 134 G HA2 -0.305 3.649 3.960 -0.009 0.000 0.251 134 G HA3 -0.305 3.649 3.960 -0.009 0.000 0.251 134 G C 0.002 174.875 174.900 -0.045 0.000 1.008 134 G CA 0.554 45.622 45.100 -0.054 0.000 0.724 134 G HN 0.294 nan 8.290 nan 0.000 0.514 135 L N -0.618 120.589 121.223 -0.026 0.000 2.388 135 L HA 0.667 5.002 4.340 -0.009 0.000 0.264 135 L C 0.047 176.855 176.870 -0.103 0.000 0.998 135 L CA -1.398 53.352 54.840 -0.150 0.000 0.817 135 L CB 2.476 44.309 42.059 -0.377 0.000 1.338 135 L HN -0.103 nan 8.230 nan 0.000 0.414 136 V N 2.432 122.231 119.914 -0.190 0.000 2.350 136 V HA 0.361 4.476 4.120 -0.009 0.000 0.276 136 V C -0.526 175.491 176.094 -0.129 0.000 1.028 136 V CA -0.228 62.032 62.300 -0.067 0.000 0.860 136 V CB 0.896 32.685 31.823 -0.056 0.000 0.990 136 V HN 0.341 nan 8.190 nan 0.000 0.453 137 F N 5.177 125.147 119.950 0.033 0.000 2.421 137 F HA 0.647 5.169 4.527 -0.009 0.000 0.337 137 F C 0.148 176.179 175.800 0.386 0.000 1.105 137 F CA -0.587 57.509 58.000 0.159 0.000 1.049 137 F CB 1.451 40.521 39.000 0.116 0.000 1.139 137 F HN 0.185 nan 8.300 nan 0.000 0.479 138 L N 3.338 124.918 121.223 0.595 0.000 2.362 138 L HA 0.433 4.768 4.340 -0.009 0.000 0.271 138 L C -1.103 176.023 176.870 0.427 0.000 1.002 138 L CA -0.912 54.224 54.840 0.493 0.000 0.818 138 L CB 2.100 44.296 42.059 0.229 0.000 1.298 138 L HN 0.465 nan 8.230 nan 0.000 0.420 139 F N 3.137 123.008 119.950 -0.132 0.000 2.405 139 F HA 0.460 4.982 4.527 -0.008 0.000 0.355 139 F C -0.304 175.439 175.800 -0.095 0.000 1.121 139 F CA -0.518 57.118 58.000 -0.608 0.000 1.112 139 F CB 1.176 39.338 39.000 -1.396 0.000 1.126 139 F HN 0.021 nan 8.300 nan 0.000 0.481 140 V N 6.640 126.270 119.914 -0.474 0.000 2.311 140 V HA 0.837 4.951 4.120 -0.009 0.000 0.275 140 V C 0.248 176.031 176.094 -0.517 0.000 1.022 140 V CA 0.031 62.208 62.300 -0.204 0.000 0.830 140 V CB 0.241 32.073 31.823 0.016 0.000 1.012 140 V HN 1.052 nan 8.190 nan 0.000 0.452 141 G N 3.069 111.646 108.800 -0.371 0.000 2.342 141 G HA2 0.351 4.306 3.960 -0.009 0.000 0.297 141 G HA3 0.351 4.306 3.960 -0.009 0.000 0.297 141 G C -0.668 174.218 174.900 -0.022 0.000 1.313 141 G CA -0.323 44.635 45.100 -0.237 0.000 0.830 141 G HN 0.367 nan 8.290 nan 0.000 0.506 142 D N -0.368 120.055 120.400 0.038 0.000 2.417 142 D HA 0.057 4.692 4.640 -0.009 0.000 0.207 142 D C 1.103 177.447 176.300 0.075 0.000 1.075 142 D CA 0.406 54.428 54.000 0.038 0.000 0.851 142 D CB 0.911 41.719 40.800 0.014 0.000 0.976 142 D HN 0.633 nan 8.370 nan 0.000 0.505 143 Q N 1.000 120.885 119.800 0.142 0.000 2.169 143 Q HA 0.383 4.718 4.340 -0.009 0.000 0.234 143 Q C -0.153 175.874 176.000 0.045 0.000 0.980 143 Q CA -0.746 55.117 55.803 0.101 0.000 0.941 143 Q CB 1.304 30.107 28.738 0.109 0.000 1.199 143 Q HN -0.319 nan 8.270 nan 0.000 0.496 144 E N 1.259 121.438 120.200 -0.035 0.000 2.415 144 E HA 0.144 4.489 4.350 -0.009 0.000 0.263 144 E C -2.280 174.125 176.600 -0.325 0.000 0.995 144 E CA -1.373 54.944 56.400 -0.139 0.000 0.915 144 E CB 0.370 30.028 29.700 -0.070 0.000 0.951 144 E HN 0.343 nan 8.360 nan 0.000 0.449 145 P HA 0.093 nan 4.420 nan 0.000 0.271 145 P C -0.872 176.191 177.300 -0.396 0.000 1.216 145 P CA 0.077 62.506 63.100 -1.119 0.000 0.776 145 P CB 0.442 31.438 31.700 -1.173 0.000 0.881 146 H N -0.185 118.822 119.070 -0.106 0.000 2.523 146 H HA 0.367 4.918 4.556 -0.009 0.000 0.345 146 H C -0.390 175.066 175.328 0.214 0.000 1.261 146 H CA -0.767 55.324 56.048 0.072 0.000 1.343 146 H CB 0.301 30.126 29.762 0.105 0.000 1.650 146 H HN 0.299 nan 8.280 nan 0.000 0.591 147 D N 0.735 121.270 120.400 0.225 0.000 2.443 147 D HA -0.074 4.561 4.640 -0.009 0.000 0.239 147 D C 1.494 177.817 176.300 0.038 0.000 1.136 147 D CA -0.174 53.868 54.000 0.070 0.000 0.879 147 D CB 1.593 42.410 40.800 0.028 0.000 1.195 147 D HN 0.409 nan 8.370 nan 0.000 0.443 148 L N 3.376 124.382 121.223 -0.362 0.000 2.079 148 L HA -0.192 4.143 4.340 -0.009 0.000 0.210 148 L C 2.093 178.819 176.870 -0.241 0.000 1.081 148 L CA 1.994 56.436 54.840 -0.663 0.000 0.752 148 L CB -0.691 40.752 42.059 -1.027 0.000 0.896 148 L HN 0.510 nan 8.230 nan 0.000 0.433 149 A N -0.846 121.876 122.820 -0.163 0.000 2.032 149 A HA -0.264 4.051 4.320 -0.009 0.000 0.221 149 A C 2.158 179.737 177.584 -0.010 0.000 1.165 149 A CA 2.015 54.000 52.037 -0.087 0.000 0.645 149 A CB -0.652 18.302 19.000 -0.076 0.000 0.807 149 A HN 0.676 nan 8.150 nan 0.000 0.453 150 E N -0.708 119.552 120.200 0.100 0.000 2.358 150 E HA -0.095 4.250 4.350 -0.009 0.000 0.195 150 E C 0.189 176.913 176.600 0.207 0.000 1.010 150 E CA 0.733 57.223 56.400 0.149 0.000 0.856 150 E CB 0.016 29.836 29.700 0.200 0.000 0.795 150 E HN 0.517 nan 8.360 nan 0.000 0.504 151 D N 0.277 120.829 120.400 0.254 0.000 2.462 151 D HA 0.048 4.682 4.640 -0.009 0.000 0.221 151 D C -0.034 176.384 176.300 0.197 0.000 1.173 151 D CA 0.159 54.337 54.000 0.298 0.000 0.831 151 D CB 0.986 42.081 40.800 0.492 0.000 1.001 151 D HN -0.006 nan 8.370 nan 0.000 0.499 152 V N -2.737 117.213 119.914 0.061 0.000 3.040 152 V HA 0.703 4.818 4.120 -0.009 0.000 0.312 152 V C -2.942 173.027 176.094 -0.207 0.000 1.115 152 V CA -2.640 59.657 62.300 -0.004 0.000 0.998 152 V CB 2.257 34.109 31.823 0.049 0.000 1.042 152 V HN -0.318 nan 8.190 nan 0.000 0.433 153 P HA 0.326 nan 4.420 nan 0.000 0.269 153 P C -2.755 174.316 177.300 -0.382 0.000 1.215 153 P CA -0.983 61.766 63.100 -0.585 0.000 0.780 153 P CB -0.383 31.234 31.700 -0.138 0.000 0.898 154 P HA 0.042 nan 4.420 nan 0.000 0.265 154 P C 1.020 178.313 177.300 -0.012 0.000 1.193 154 P CA 1.370 64.305 63.100 -0.276 0.000 0.765 154 P CB 0.055 31.588 31.700 -0.278 0.000 0.823 155 G N 2.336 111.142 108.800 0.010 0.000 2.253 155 G HA2 -0.381 3.574 3.960 -0.009 0.000 0.251 155 G HA3 -0.381 3.574 3.960 -0.009 0.000 0.251 155 G C 0.890 175.827 174.900 0.063 0.000 0.998 155 G CA 0.228 45.368 45.100 0.067 0.000 0.621 155 G HN 0.502 nan 8.290 nan 0.000 0.524 156 F N 1.250 121.133 119.950 -0.112 0.000 2.216 156 F HA 0.226 4.748 4.527 -0.009 0.000 0.300 156 F C 2.115 177.766 175.800 -0.249 0.000 1.085 156 F CA 1.943 59.721 58.000 -0.371 0.000 1.326 156 F CB -0.020 38.709 39.000 -0.452 0.000 1.027 156 F HN 0.206 nan 8.300 nan 0.000 0.497 157 L N -0.047 121.060 121.223 -0.193 0.000 2.653 157 L HA 0.102 4.437 4.340 -0.009 0.000 0.231 157 L C -0.207 176.540 176.870 -0.206 0.000 1.153 157 L CA -0.369 54.323 54.840 -0.247 0.000 0.933 157 L CB -0.736 41.236 42.059 -0.146 0.000 1.175 157 L HN -0.159 nan 8.230 nan 0.000 0.473 158 D N 1.003 121.295 120.400 -0.179 0.000 2.493 158 D HA 0.027 4.662 4.640 -0.009 0.000 0.240 158 D C 1.180 177.392 176.300 -0.146 0.000 1.142 158 D CA 0.418 54.342 54.000 -0.128 0.000 0.872 158 D CB 1.611 42.358 40.800 -0.088 0.000 1.173 158 D HN 0.117 nan 8.370 nan 0.000 0.467 159 A N 3.571 126.323 122.820 -0.113 0.000 1.948 159 A HA -0.212 4.103 4.320 -0.009 0.000 0.220 159 A C 1.452 178.975 177.584 -0.102 0.000 1.177 159 A CA 1.675 53.649 52.037 -0.106 0.000 0.636 159 A CB -0.251 18.702 19.000 -0.079 0.000 0.815 159 A HN 0.716 nan 8.150 nan 0.000 0.449 160 D N -0.973 119.373 120.400 -0.089 0.000 2.336 160 D HA 0.039 4.674 4.640 -0.009 0.000 0.229 160 D C 0.417 176.659 176.300 -0.098 0.000 1.061 160 D CA -0.004 53.949 54.000 -0.079 0.000 0.875 160 D CB -0.244 40.520 40.800 -0.060 0.000 0.904 160 D HN 0.375 nan 8.370 nan 0.000 0.525 161 L N 1.694 122.838 121.223 -0.133 0.000 2.261 161 L HA 0.393 4.728 4.340 -0.009 0.000 0.289 161 L C -0.167 176.595 176.870 -0.180 0.000 1.059 161 L CA -0.376 54.368 54.840 -0.160 0.000 0.816 161 L CB 1.012 42.949 42.059 -0.203 0.000 1.191 161 L HN -0.042 nan 8.230 nan 0.000 0.431 162 A N 5.559 128.299 122.820 -0.133 0.000 2.320 162 A HA 0.594 4.908 4.320 -0.009 0.000 0.287 162 A C -0.525 177.022 177.584 -0.061 0.000 1.181 162 A CA -0.352 51.636 52.037 -0.082 0.000 0.831 162 A CB 0.836 19.892 19.000 0.094 0.000 1.102 162 A HN 0.488 nan 8.150 nan 0.000 0.513 163 V N 4.384 124.143 119.914 -0.259 0.000 2.735 163 V HA 0.552 4.666 4.120 -0.009 0.000 0.310 163 V C -0.520 175.201 176.094 -0.623 0.000 1.061 163 V CA -0.631 61.525 62.300 -0.240 0.000 0.913 163 V CB 1.806 33.483 31.823 -0.243 0.000 1.005 163 V HN 0.990 nan 8.190 nan 0.000 0.428 164 H N 1.411 120.349 119.070 -0.221 0.000 2.980 164 H HA 0.843 5.394 4.556 -0.009 0.000 0.367 164 H C 0.033 175.016 175.328 -0.576 0.000 1.206 164 H CA -0.026 55.611 56.048 -0.685 0.000 1.126 164 H CB 2.545 31.359 29.762 -1.580 0.000 1.838 164 H HN 0.976 nan 8.280 nan 0.000 0.552 165 G N 0.074 108.746 108.800 -0.215 0.000 2.548 165 G HA2 0.491 4.446 3.960 -0.009 0.000 0.301 165 G HA3 0.491 4.446 3.960 -0.009 0.000 0.301 165 G C -1.805 173.249 174.900 0.256 0.000 1.349 165 G CA -0.862 44.363 45.100 0.208 0.000 0.792 165 G HN 0.660 nan 8.290 nan 0.000 0.481 166 Q N -1.441 118.471 119.800 0.187 0.000 2.511 166 Q HA 0.738 5.072 4.340 -0.009 0.000 0.289 166 Q C -1.415 174.573 176.000 -0.021 0.000 1.021 166 Q CA -1.098 54.712 55.803 0.012 0.000 0.785 166 Q CB 2.303 31.064 28.738 0.037 0.000 1.472 166 Q HN 1.005 nan 8.270 nan 0.000 0.411 167 H N -1.298 117.780 119.070 0.014 0.000 2.980 167 H HA 0.838 5.388 4.556 -0.009 0.000 0.367 167 H C -1.264 174.083 175.328 0.033 0.000 1.206 167 H CA -0.963 55.084 56.048 -0.002 0.000 1.126 167 H CB 1.653 31.413 29.762 -0.002 0.000 1.838 167 H HN 1.002 nan 8.280 nan 0.000 0.552 168 R N 0.476 121.148 120.500 0.286 0.000 2.739 168 R HA 0.695 5.030 4.340 -0.009 0.000 0.271 168 R C -1.934 174.484 176.300 0.196 0.000 1.010 168 R CA -1.184 55.054 56.100 0.230 0.000 0.897 168 R CB 1.431 31.846 30.300 0.191 0.000 1.236 168 R HN 0.382 nan 8.270 nan 0.000 0.466 169 V N 2.042 122.034 119.914 0.131 0.000 2.465 169 V HA 0.347 4.462 4.120 -0.009 0.000 0.279 169 V C -0.243 175.877 176.094 0.044 0.000 1.045 169 V CA -0.573 61.772 62.300 0.075 0.000 0.938 169 V CB 1.482 33.343 31.823 0.063 0.000 0.986 169 V HN 0.502 nan 8.190 nan 0.000 0.467 170 V N 3.703 123.562 119.914 -0.092 0.000 2.459 170 V HA 0.352 4.467 4.120 -0.009 0.000 0.295 170 V C -0.051 176.003 176.094 -0.067 0.000 1.029 170 V CA -0.741 61.469 62.300 -0.149 0.000 0.874 170 V CB 1.927 33.487 31.823 -0.438 0.000 0.985 170 V HN 0.816 nan 8.190 nan 0.000 0.438 171 D N 4.573 124.974 120.400 0.002 0.000 2.767 171 D HA 0.499 5.134 4.640 -0.009 0.000 0.231 171 D C 0.217 176.465 176.300 -0.086 0.000 1.105 171 D CA 0.549 54.517 54.000 -0.054 0.000 1.024 171 D CB 0.539 41.330 40.800 -0.014 0.000 1.123 171 D HN 0.724 nan 8.370 nan 0.000 0.470 172 A N 1.020 123.831 122.820 -0.015 0.000 2.608 172 A HA 0.305 4.620 4.320 -0.009 0.000 0.292 172 A C -0.266 177.442 177.584 0.206 0.000 1.066 172 A CA -0.907 51.169 52.037 0.065 0.000 0.676 172 A CB 1.347 20.412 19.000 0.109 0.000 1.277 172 A HN 0.195 nan 8.150 nan 0.000 0.413 173 N N 1.252 120.007 118.700 0.092 0.000 2.416 173 N HA -0.022 4.712 4.740 -0.009 0.000 0.246 173 N C 1.433 176.953 175.510 0.017 0.000 1.260 173 N CA 0.366 53.473 53.050 0.095 0.000 0.897 173 N CB 0.421 38.899 38.487 -0.016 0.000 1.110 173 N HN 0.887 nan 8.380 nan 0.000 0.439 174 W N 4.866 126.130 121.300 -0.061 0.000 2.350 174 W HA -0.140 4.516 4.660 -0.008 0.000 0.289 174 W C 1.150 177.483 176.519 -0.310 0.000 1.215 174 W CA 0.350 57.526 57.345 -0.281 0.000 1.236 174 W CB -0.727 28.706 29.460 -0.045 0.000 1.130 174 W HN 0.588 nan 8.180 nan 0.000 0.541 175 R N -0.092 119.667 120.500 -1.235 0.000 2.120 175 R HA -0.127 4.207 4.340 -0.009 0.000 0.234 175 R C 2.434 178.390 176.300 -0.573 0.000 1.123 175 R CA 1.799 57.243 56.100 -1.093 0.000 0.975 175 R CB -0.359 29.346 30.300 -0.992 0.000 0.866 175 R HN 0.080 nan 8.270 nan 0.000 0.446 176 M N -0.471 118.853 119.600 -0.459 0.000 2.229 176 M HA -0.030 4.445 4.480 -0.009 0.000 0.264 176 M C 2.255 178.298 176.300 -0.427 0.000 1.063 176 M CA 1.436 56.525 55.300 -0.353 0.000 1.114 176 M CB -1.164 31.323 32.600 -0.190 0.000 1.387 176 M HN 0.276 nan 8.290 nan 0.000 0.420 177 G N -0.512 107.922 108.800 -0.610 0.000 2.404 177 G HA2 -0.120 3.835 3.960 -0.009 0.000 0.215 177 G HA3 -0.120 3.835 3.960 -0.009 0.000 0.215 177 G C 1.678 175.750 174.900 -1.379 0.000 1.174 177 G CA 0.828 45.441 45.100 -0.811 0.000 0.780 177 G HN 0.358 nan 8.290 nan 0.000 0.537 178 V N 0.426 119.594 119.914 -1.242 0.000 2.515 178 V HA -0.065 4.050 4.120 -0.009 0.000 0.250 178 V C 2.691 178.432 176.094 -0.589 0.000 1.058 178 V CA 2.154 63.847 62.300 -1.012 0.000 1.064 178 V CB -0.174 31.364 31.823 -0.474 0.000 0.675 178 V HN 0.347 nan 8.190 nan 0.000 0.461 179 E N 0.152 120.099 120.200 -0.421 0.000 2.072 179 E HA -0.222 4.123 4.350 -0.009 0.000 0.191 179 E C 2.107 178.534 176.600 -0.288 0.000 0.985 179 E CA 1.493 57.740 56.400 -0.255 0.000 0.801 179 E CB -0.538 29.023 29.700 -0.232 0.000 0.750 179 E HN 0.772 nan 8.360 nan 0.000 0.452 180 N N 0.744 119.223 118.700 -0.368 0.000 2.142 180 N HA -0.123 4.612 4.740 -0.009 0.000 0.186 180 N C 2.080 177.364 175.510 -0.378 0.000 1.023 180 N CA 1.354 54.171 53.050 -0.389 0.000 0.852 180 N CB -0.090 38.194 38.487 -0.338 0.000 0.998 180 N HN 0.083 nan 8.380 nan 0.000 0.424 181 G N -0.248 108.373 108.800 -0.298 0.000 2.422 181 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.218 181 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.218 181 G C 0.988 175.931 174.900 0.073 0.000 1.146 181 G CA 0.228 45.309 45.100 -0.032 0.000 0.769 181 G HN 0.396 nan 8.290 nan 0.000 0.547 182 F N 1.413 121.225 119.950 -0.229 0.000 2.693 182 F HA 0.327 4.848 4.527 -0.009 0.000 0.303 182 F C 0.407 176.139 175.800 -0.114 0.000 1.097 182 F CA -1.600 56.283 58.000 -0.196 0.000 1.330 182 F CB 0.183 38.968 39.000 -0.360 0.000 1.067 182 F HN -0.052 nan 8.300 nan 0.000 0.565 183 D N 1.176 121.492 120.400 -0.141 0.000 2.357 183 D HA 0.081 4.716 4.640 -0.009 0.000 0.265 183 D C 1.487 177.783 176.300 -0.007 0.000 1.334 183 D CA 0.572 54.504 54.000 -0.113 0.000 0.984 183 D CB 0.981 41.689 40.800 -0.153 0.000 1.077 183 D HN 0.324 nan 8.370 nan 0.000 0.514 184 A N 3.439 126.127 122.820 -0.221 0.000 1.927 184 A HA -0.083 4.231 4.320 -0.009 0.000 0.220 184 A C 1.608 179.179 177.584 -0.022 0.000 1.185 184 A CA 1.628 53.539 52.037 -0.211 0.000 0.639 184 A CB -0.262 18.550 19.000 -0.314 0.000 0.820 184 A HN 0.574 nan 8.150 nan 0.000 0.451 185 G N -1.336 107.514 108.800 0.083 0.000 4.873 185 G HA2 0.421 4.375 3.960 -0.009 0.000 0.314 185 G HA3 0.421 4.375 3.960 -0.009 0.000 0.314 185 G C 0.333 175.398 174.900 0.276 0.000 1.426 185 G CA 0.523 45.753 45.100 0.216 0.000 1.136 185 G HN 0.758 nan 8.290 nan 0.000 0.589 186 H N -0.211 118.962 119.070 0.171 0.000 2.674 186 H HA 0.030 4.580 4.556 -0.010 0.000 0.274 186 H C 1.511 176.949 175.328 0.183 0.000 1.121 186 H CA 0.532 56.670 56.048 0.150 0.000 1.132 186 H CB -0.175 29.634 29.762 0.079 0.000 1.606 186 H HN 0.217 nan 8.280 nan 0.000 0.558 187 V N -1.601 118.295 119.914 -0.031 0.000 2.660 187 V HA -0.233 3.881 4.120 -0.009 0.000 0.257 187 V C 2.188 178.330 176.094 0.080 0.000 1.088 187 V CA 1.497 63.825 62.300 0.047 0.000 1.106 187 V CB -1.667 30.213 31.823 0.095 0.000 0.686 187 V HN 0.256 nan 8.190 nan 0.000 0.481 188 F N 0.903 120.824 119.950 -0.048 0.000 2.154 188 F HA -0.156 4.364 4.527 -0.013 0.000 0.301 188 F C 2.063 177.814 175.800 -0.081 0.000 1.087 188 F CA 2.077 60.044 58.000 -0.056 0.000 1.274 188 F CB -0.135 38.843 39.000 -0.037 0.000 1.009 188 F HN 0.181 nan 8.300 nan 0.000 0.485 189 I N -0.761 119.772 120.570 -0.061 0.000 2.756 189 I HA -0.261 3.904 4.170 -0.009 0.000 0.262 189 I C 1.307 177.162 176.117 -0.437 0.000 1.225 189 I CA 1.001 62.146 61.300 -0.258 0.000 1.472 189 I CB -0.371 37.483 38.000 -0.242 0.000 1.094 189 I HN 0.159 nan 8.210 nan 0.000 0.454 190 H N 0.766 119.700 119.070 -0.227 0.000 2.549 190 H HA 0.078 4.630 4.556 -0.007 0.000 0.279 190 H C 1.588 176.789 175.328 -0.212 0.000 1.018 190 H CA 0.125 55.970 56.048 -0.339 0.000 1.175 190 H CB 0.117 29.531 29.762 -0.580 0.000 1.485 190 H HN 0.479 nan 8.280 nan 0.000 0.543 191 K N 1.022 121.332 120.400 -0.150 0.000 2.360 191 K HA -0.080 4.235 4.320 -0.009 0.000 0.201 191 K C 1.345 177.877 176.600 -0.113 0.000 1.046 191 K CA 1.593 57.793 56.287 -0.145 0.000 0.940 191 K CB 0.068 32.391 32.500 -0.295 0.000 0.748 191 K HN 0.095 nan 8.250 nan 0.000 0.465 192 S N -0.090 115.543 115.700 -0.112 0.000 2.578 192 S HA 0.071 4.535 4.470 -0.009 0.000 0.231 192 S C 0.350 174.926 174.600 -0.039 0.000 0.994 192 S CA -0.598 57.556 58.200 -0.077 0.000 0.956 192 S CB 0.374 63.523 63.200 -0.084 0.000 0.870 192 S HN 0.265 nan 8.310 nan 0.000 0.494 193 S N 1.973 117.665 115.700 -0.015 0.000 2.552 193 S HA 0.154 4.619 4.470 -0.009 0.000 0.289 193 S C 1.465 176.099 174.600 0.056 0.000 1.304 193 S CA -0.368 57.862 58.200 0.050 0.000 1.063 193 S CB -0.207 63.078 63.200 0.142 0.000 0.848 193 S HN 0.566 nan 8.310 nan 0.000 0.499 194 I N 3.181 123.791 120.570 0.067 0.000 2.916 194 I HA -0.016 4.148 4.170 -0.009 0.000 0.267 194 I C 1.798 177.953 176.117 0.064 0.000 1.263 194 I CA 0.902 62.231 61.300 0.047 0.000 1.471 194 I CB -0.371 37.655 38.000 0.042 0.000 1.089 194 I HN 0.568 nan 8.210 nan 0.000 0.468 195 L N 1.050 122.350 121.223 0.129 0.000 2.291 195 L HA -0.023 4.312 4.340 -0.009 0.000 0.214 195 L C 2.185 179.094 176.870 0.065 0.000 1.120 195 L CA 1.492 56.409 54.840 0.129 0.000 0.799 195 L CB -0.361 41.824 42.059 0.209 0.000 0.925 195 L HN 0.257 nan 8.230 nan 0.000 0.446 196 L N -0.708 120.520 121.223 0.008 0.000 1.955 196 L HA -0.215 4.120 4.340 -0.009 0.000 0.213 196 L C 1.985 178.806 176.870 -0.082 0.000 1.072 196 L CA 1.770 56.506 54.840 -0.174 0.000 0.755 196 L CB -0.897 40.830 42.059 -0.552 0.000 0.888 196 L HN 0.260 nan 8.230 nan 0.000 0.432 197 D N -0.294 120.079 120.400 -0.045 0.000 2.347 197 D HA -0.037 4.598 4.640 -0.009 0.000 0.213 197 D C 2.020 178.361 176.300 0.068 0.000 0.985 197 D CA 1.020 55.080 54.000 0.100 0.000 0.879 197 D CB 0.146 41.008 40.800 0.103 0.000 0.919 197 D HN 0.368 nan 8.370 nan 0.000 0.526 198 G N 0.650 109.475 108.800 0.041 0.000 2.448 198 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.218 198 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.218 198 G C 1.458 176.381 174.900 0.038 0.000 1.135 198 G CA 0.316 45.432 45.100 0.028 0.000 0.784 198 G HN 0.161 nan 8.290 nan 0.000 0.543 199 N N -0.257 118.487 118.700 0.073 0.000 2.240 199 N HA 0.069 4.804 4.740 -0.009 0.000 0.240 199 N C -0.150 175.419 175.510 0.098 0.000 1.277 199 N CA 0.111 53.222 53.050 0.102 0.000 0.873 199 N CB 0.129 38.717 38.487 0.167 0.000 1.222 199 N HN 0.025 nan 8.380 nan 0.000 0.507 200 D N 0.364 120.833 120.400 0.116 0.000 2.735 200 D HA -0.213 4.421 4.640 -0.009 0.000 0.235 200 D C -0.900 175.496 176.300 0.161 0.000 1.175 200 D CA 0.677 54.768 54.000 0.151 0.000 0.683 200 D CB -1.262 39.595 40.800 0.096 0.000 1.008 200 D HN 0.438 nan 8.370 nan 0.000 0.416 201 I N 0.291 120.979 120.570 0.196 0.000 2.437 201 I HA 0.530 4.695 4.170 -0.009 0.000 0.298 201 I C 1.041 177.343 176.117 0.307 0.000 0.984 201 I CA -0.864 60.539 61.300 0.171 0.000 1.214 201 I CB 1.599 39.642 38.000 0.072 0.000 1.365 201 I HN 0.284 nan 8.210 nan 0.000 0.469 202 A N 6.740 129.710 122.820 0.250 0.000 2.363 202 A HA 0.651 4.966 4.320 -0.009 0.000 0.270 202 A C -0.848 176.934 177.584 0.330 0.000 1.121 202 A CA -0.173 52.054 52.037 0.316 0.000 0.800 202 A CB 0.567 19.719 19.000 0.253 0.000 1.052 202 A HN 0.571 nan 8.150 nan 0.000 0.493 203 L N 5.086 126.532 121.223 0.372 0.000 2.611 203 L HA 0.468 4.802 4.340 -0.009 0.000 0.263 203 L C -2.492 174.381 176.870 0.005 0.000 0.969 203 L CA -1.214 53.752 54.840 0.209 0.000 0.894 203 L CB 2.360 44.551 42.059 0.220 0.000 1.229 203 L HN 0.530 nan 8.230 nan 0.000 0.416 204 P HA 0.194 nan 4.420 nan 0.000 0.277 204 P C 0.576 177.580 177.300 -0.493 0.000 1.276 204 P CA -0.293 62.240 63.100 -0.944 0.000 0.788 204 P CB 1.233 32.163 31.700 -1.285 0.000 1.114 205 L N -1.575 119.385 121.223 -0.438 0.000 2.375 205 L HA 0.265 4.599 4.340 -0.009 0.000 0.215 205 L C 1.463 178.232 176.870 -0.169 0.000 1.108 205 L CA 0.999 55.766 54.840 -0.122 0.000 0.830 205 L CB -0.417 41.661 42.059 0.031 0.000 0.959 205 L HN 0.631 nan 8.230 nan 0.000 0.457 206 G N -1.255 107.235 108.800 -0.516 0.000 2.348 206 G HA2 0.390 4.345 3.960 -0.009 0.000 0.296 206 G HA3 0.390 4.345 3.960 -0.009 0.000 0.296 206 G C -1.941 172.374 174.900 -0.975 0.000 1.258 206 G CA -0.630 44.138 45.100 -0.554 0.000 0.868 206 G HN -0.167 nan 8.290 nan 0.000 0.488 207 F N -0.142 119.769 119.950 -0.066 0.000 2.601 207 F HA 0.717 5.239 4.527 -0.008 0.000 0.309 207 F C 0.338 176.095 175.800 -0.073 0.000 1.089 207 F CA -0.607 57.353 58.000 -0.067 0.000 0.940 207 F CB 2.683 41.643 39.000 -0.067 0.000 1.273 207 F HN 0.728 nan 8.300 nan 0.000 0.450 208 A N 3.391 126.289 122.820 0.130 0.000 2.444 208 A HA 0.688 5.003 4.320 -0.009 0.000 0.332 208 A C -2.701 174.917 177.584 0.056 0.000 1.430 208 A CA -1.720 50.351 52.037 0.056 0.000 0.975 208 A CB -0.447 18.581 19.000 0.047 0.000 1.147 208 A HN 0.374 nan 8.150 nan 0.000 0.524 209 P HA 0.136 nan 4.420 nan 0.000 0.265 209 P C 0.931 178.235 177.300 0.007 0.000 1.187 209 P CA 0.560 63.653 63.100 -0.012 0.000 0.766 209 P CB 0.897 32.547 31.700 -0.083 0.000 0.820 210 G N 1.345 110.163 108.800 0.029 0.000 2.666 210 G HA2 0.156 4.111 3.960 -0.009 0.000 0.207 210 G HA3 0.156 4.111 3.960 -0.009 0.000 0.207 210 G C -0.539 174.367 174.900 0.010 0.000 1.481 210 G CA -0.236 44.889 45.100 0.042 0.000 1.071 210 G HN 0.513 nan 8.290 nan 0.000 0.572 211 D N -0.031 120.376 120.400 0.011 0.000 2.450 211 D HA 0.163 4.798 4.640 -0.009 0.000 0.247 211 D C -1.254 175.018 176.300 -0.048 0.000 1.162 211 D CA -1.110 52.881 54.000 -0.014 0.000 0.879 211 D CB 1.244 42.039 40.800 -0.008 0.000 1.163 211 D HN -0.101 nan 8.370 nan 0.000 0.472 212 P HA -0.192 nan 4.420 nan 0.000 0.216 212 P C 0.721 177.985 177.300 -0.060 0.000 1.154 212 P CA 1.138 64.211 63.100 -0.045 0.000 0.865 212 P CB 0.156 31.845 31.700 -0.019 0.000 0.789 213 E N -0.886 119.282 120.200 -0.054 0.000 2.409 213 E HA -0.125 4.220 4.350 -0.009 0.000 0.198 213 E C 1.611 178.144 176.600 -0.111 0.000 1.024 213 E CA 0.808 57.173 56.400 -0.058 0.000 0.861 213 E CB -0.347 29.332 29.700 -0.035 0.000 0.788 213 E HN 0.504 nan 8.360 nan 0.000 0.521 214 Q N -0.309 119.378 119.800 -0.188 0.000 2.247 214 Q HA 0.208 4.542 4.340 -0.009 0.000 0.211 214 Q C 1.713 177.380 176.000 -0.554 0.000 0.861 214 Q CA -0.159 55.405 55.803 -0.398 0.000 0.949 214 Q CB 0.574 29.019 28.738 -0.489 0.000 1.115 214 Q HN 0.248 nan 8.270 nan 0.000 0.507 215 L N 0.353 121.408 121.223 -0.280 0.000 2.395 215 L HA 0.030 4.365 4.340 -0.009 0.000 0.218 215 L C 1.124 177.925 176.870 -0.116 0.000 1.130 215 L CA 0.770 55.494 54.840 -0.192 0.000 0.826 215 L CB -0.126 41.857 42.059 -0.126 0.000 0.941 215 L HN 0.145 nan 8.230 nan 0.000 0.451 216 T N -2.484 112.019 114.554 -0.085 0.000 2.864 216 T HA 0.575 4.920 4.350 -0.009 0.000 0.299 216 T C -0.755 173.960 174.700 0.026 0.000 1.166 216 T CA -0.886 61.218 62.100 0.007 0.000 1.007 216 T CB 3.038 71.928 68.868 0.038 0.000 1.219 216 T HN 0.062 nan 8.240 nan 0.000 0.506 217 R N 0.693 121.255 120.500 0.103 0.000 2.533 217 R HA 0.633 4.967 4.340 -0.009 0.000 0.288 217 R C -1.437 174.948 176.300 0.141 0.000 1.039 217 R CA -0.426 55.741 56.100 0.113 0.000 0.909 217 R CB 2.004 32.377 30.300 0.122 0.000 1.195 217 R HN 0.791 nan 8.270 nan 0.000 0.438 218 S N 2.285 118.030 115.700 0.075 0.000 2.509 218 S HA 0.482 4.946 4.470 -0.009 0.000 0.297 218 S C -0.867 173.751 174.600 0.031 0.000 1.118 218 S CA -0.680 57.527 58.200 0.012 0.000 1.074 218 S CB 1.983 65.177 63.200 -0.010 0.000 1.038 218 S HN 0.347 nan 8.310 nan 0.000 0.498 219 V N 2.833 122.741 119.914 -0.010 0.000 2.334 219 V HA 0.374 4.488 4.120 -0.009 0.000 0.281 219 V C 0.387 176.443 176.094 -0.062 0.000 1.016 219 V CA -0.400 61.937 62.300 0.062 0.000 0.832 219 V CB 1.218 33.198 31.823 0.262 0.000 0.999 219 V HN 1.020 nan 8.190 nan 0.000 0.439 220 T N 2.979 117.461 114.554 -0.120 0.000 3.084 220 T HA 0.227 4.571 4.350 -0.009 0.000 0.270 220 T C 0.991 175.552 174.700 -0.231 0.000 1.008 220 T CA 0.291 62.189 62.100 -0.336 0.000 0.900 220 T CB 0.420 69.069 68.868 -0.365 0.000 1.084 220 T HN 0.795 nan 8.240 nan 0.000 0.538 221 G N 1.247 109.999 108.800 -0.079 0.000 2.544 221 G HA2 0.350 4.304 3.960 -0.009 0.000 0.242 221 G HA3 0.350 4.304 3.960 -0.009 0.000 0.242 221 G C -0.067 174.817 174.900 -0.026 0.000 1.247 221 G CA -0.368 44.713 45.100 -0.031 0.000 0.840 221 G HN 0.163 nan 8.290 nan 0.000 0.578 222 E N -0.238 119.959 120.200 -0.004 0.000 2.374 222 E HA 0.359 4.704 4.350 -0.009 0.000 0.260 222 E C 1.246 177.853 176.600 0.011 0.000 1.101 222 E CA 0.681 57.084 56.400 0.006 0.000 0.907 222 E CB 1.101 30.811 29.700 0.018 0.000 1.014 222 E HN 1.003 nan 8.360 nan 0.000 0.427 223 G N 0.161 108.969 108.800 0.013 0.000 2.189 223 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.267 223 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.267 223 G C 0.231 175.141 174.900 0.017 0.000 0.975 223 G CA 0.541 45.652 45.100 0.018 0.000 0.644 223 G HN 0.805 nan 8.290 nan 0.000 0.537 224 A N -0.412 122.419 122.820 0.018 0.000 2.594 224 A HA 0.913 5.227 4.320 -0.009 0.000 0.291 224 A C -2.716 174.888 177.584 0.033 0.000 1.105 224 A CA -0.945 51.100 52.037 0.014 0.000 0.694 224 A CB 1.806 20.816 19.000 0.018 0.000 1.291 224 A HN 0.242 nan 8.150 nan 0.000 0.410 225 P HA 0.184 nan 4.420 nan 0.000 0.268 225 P C -1.047 176.428 177.300 0.291 0.000 1.205 225 P CA 0.330 63.478 63.100 0.080 0.000 0.771 225 P CB 0.436 32.040 31.700 -0.160 0.000 0.858 226 K N 1.660 122.253 120.400 0.321 0.000 2.206 226 K HA 0.721 5.036 4.320 -0.009 0.000 0.264 226 K C 0.415 177.136 176.600 0.200 0.000 0.967 226 K CA -0.554 55.856 56.287 0.206 0.000 0.844 226 K CB 1.915 34.382 32.500 -0.054 0.000 1.099 226 K HN 0.707 nan 8.250 nan 0.000 0.441 227 G N 0.565 109.231 108.800 -0.223 0.000 2.561 227 G HA2 0.480 4.435 3.960 -0.009 0.000 0.310 227 G HA3 0.480 4.435 3.960 -0.009 0.000 0.310 227 G C -1.700 172.684 174.900 -0.859 0.000 1.292 227 G CA -0.519 44.077 45.100 -0.839 0.000 0.811 227 G HN 0.308 nan 8.290 nan 0.000 0.482 228 V N 0.091 119.402 119.914 -1.006 0.000 2.656 228 V HA 0.618 4.733 4.120 -0.009 0.000 0.307 228 V C -1.251 174.503 176.094 -0.567 0.000 1.051 228 V CA -0.612 61.360 62.300 -0.546 0.000 0.893 228 V CB 1.669 33.371 31.823 -0.201 0.000 0.999 228 V HN 0.543 nan 8.190 nan 0.000 0.426 229 F N 2.254 122.143 119.950 -0.102 0.000 2.420 229 F HA 0.441 4.963 4.527 -0.009 0.000 0.342 229 F C 0.349 176.227 175.800 0.130 0.000 1.113 229 F CA -0.527 57.492 58.000 0.032 0.000 1.059 229 F CB 1.325 40.343 39.000 0.029 0.000 1.128 229 F HN 0.547 nan 8.300 nan 0.000 0.475 230 D N 4.510 125.106 120.400 0.325 0.000 2.347 230 D HA 0.220 4.854 4.640 -0.009 0.000 0.235 230 D C -0.033 176.298 176.300 0.052 0.000 1.149 230 D CA -0.026 54.007 54.000 0.054 0.000 0.850 230 D CB 0.621 41.296 40.800 -0.207 0.000 1.061 230 D HN 0.535 nan 8.370 nan 0.000 0.487 231 L N 4.306 125.545 121.223 0.027 0.000 2.872 231 L HA 0.187 4.522 4.340 -0.009 0.000 0.245 231 L C 2.031 178.935 176.870 0.057 0.000 1.211 231 L CA -0.351 54.532 54.840 0.071 0.000 1.013 231 L CB 0.089 42.218 42.059 0.118 0.000 1.326 231 L HN 0.445 nan 8.230 nan 0.000 0.525 232 L N 0.618 121.776 121.223 -0.107 0.000 2.129 232 L HA -0.185 4.150 4.340 -0.009 0.000 0.212 232 L C 2.392 179.114 176.870 -0.247 0.000 1.087 232 L CA 1.731 56.449 54.840 -0.204 0.000 0.757 232 L CB -0.329 41.495 42.059 -0.392 0.000 0.896 232 L HN 0.488 nan 8.230 nan 0.000 0.434 233 G N -0.740 107.904 108.800 -0.260 0.000 2.459 233 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.217 233 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.217 233 G C 1.411 176.242 174.900 -0.116 0.000 1.183 233 G CA 0.892 45.864 45.100 -0.214 0.000 0.776 233 G HN 0.511 nan 8.290 nan 0.000 0.552 234 E N 0.139 120.274 120.200 -0.108 0.000 2.274 234 E HA -0.079 4.266 4.350 -0.009 0.000 0.194 234 E C 0.103 176.386 176.600 -0.529 0.000 0.996 234 E CA 0.278 56.489 56.400 -0.315 0.000 0.840 234 E CB 0.073 29.504 29.700 -0.448 0.000 0.772 234 E HN 0.635 nan 8.360 nan 0.000 0.491 235 H N -0.243 118.795 119.070 -0.053 0.000 2.336 235 H HA 0.347 4.898 4.556 -0.009 0.000 0.230 235 H C -0.968 174.341 175.328 -0.032 0.000 1.426 235 H CA -0.114 55.913 56.048 -0.035 0.000 1.359 235 H CB 0.702 30.441 29.762 -0.038 0.000 1.555 235 H HN 0.035 nan 8.280 nan 0.000 0.512 236 S N -0.745 114.990 115.700 0.058 0.000 2.643 236 S HA 0.442 4.907 4.470 -0.009 0.000 0.266 236 S C -1.592 173.078 174.600 0.118 0.000 1.130 236 S CA -0.992 57.259 58.200 0.085 0.000 0.817 236 S CB 1.013 64.266 63.200 0.089 0.000 1.107 236 S HN 0.063 nan 8.310 nan 0.000 0.471 237 V N 3.038 123.035 119.914 0.139 0.000 2.357 237 V HA 0.558 4.672 4.120 -0.009 0.000 0.284 237 V C -2.204 173.989 176.094 0.164 0.000 1.018 237 V CA -1.788 60.594 62.300 0.137 0.000 0.841 237 V CB 1.406 33.285 31.823 0.092 0.000 0.991 237 V HN 0.826 nan 8.190 nan 0.000 0.437 238 P HA 0.186 nan 4.420 nan 0.000 0.268 238 P C -0.847 176.401 177.300 -0.086 0.000 1.205 238 P CA -0.092 63.017 63.100 0.016 0.000 0.771 238 P CB 1.052 32.823 31.700 0.118 0.000 0.858 239 I N 3.994 124.369 120.570 -0.324 0.000 2.307 239 I HA 0.176 4.341 4.170 -0.009 0.000 0.289 239 I C 0.882 176.802 176.117 -0.328 0.000 1.021 239 I CA -0.358 60.822 61.300 -0.200 0.000 1.224 239 I CB -0.085 37.818 38.000 -0.163 0.000 1.376 239 I HN 0.316 nan 8.210 nan 0.000 0.470 240 F N 3.400 123.333 119.950 -0.029 0.000 2.717 240 F HA 0.213 4.735 4.527 -0.009 0.000 0.297 240 F C 0.753 176.560 175.800 0.011 0.000 1.113 240 F CA 0.148 58.144 58.000 -0.008 0.000 1.319 240 F CB 0.680 39.678 39.000 -0.004 0.000 1.097 240 F HN 0.388 nan 8.300 nan 0.000 0.595 241 E N 0.727 121.022 120.200 0.159 0.000 2.279 241 E HA 0.559 4.904 4.350 -0.009 0.000 0.252 241 E C -0.828 175.812 176.600 0.066 0.000 0.894 241 E CA -0.509 55.955 56.400 0.107 0.000 0.785 241 E CB 1.682 31.440 29.700 0.096 0.000 1.237 241 E HN 0.035 nan 8.360 nan 0.000 0.418 242 A N 2.408 125.264 122.820 0.060 0.000 2.304 242 A HA 0.718 5.032 4.320 -0.009 0.000 0.301 242 A C 0.233 177.838 177.584 0.036 0.000 1.132 242 A CA -0.387 51.673 52.037 0.039 0.000 0.819 242 A CB 0.859 19.885 19.000 0.042 0.000 1.094 242 A HN 0.547 nan 8.150 nan 0.000 0.492 243 T N -1.195 113.372 114.554 0.021 0.000 2.916 243 T HA 0.758 5.102 4.350 -0.009 0.000 0.292 243 T C -0.601 174.103 174.700 0.007 0.000 1.064 243 T CA -0.535 61.575 62.100 0.018 0.000 1.011 243 T CB 1.107 69.985 68.868 0.017 0.000 1.152 243 T HN 0.442 nan 8.240 nan 0.000 0.510 244 I N 1.333 121.907 120.570 0.007 0.000 2.468 244 I HA 0.321 4.485 4.170 -0.009 0.000 0.285 244 I C -0.037 176.081 176.117 0.001 0.000 1.039 244 I CA -0.692 60.608 61.300 -0.000 0.000 1.074 244 I CB 1.616 39.616 38.000 0.000 0.000 1.228 244 I HN 0.948 nan 8.210 nan 0.000 0.436 245 E N 4.429 124.628 120.200 -0.002 0.000 2.360 245 E HA -0.285 4.060 4.350 -0.009 0.000 0.238 245 E C 1.070 177.672 176.600 0.003 0.000 1.186 245 E CA 0.655 57.055 56.400 -0.001 0.000 0.719 245 E CB -1.108 28.590 29.700 -0.002 0.000 1.236 245 E HN 1.216 nan 8.360 nan 0.000 0.386 246 G N -0.990 107.813 108.800 0.005 0.000 2.225 246 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.254 246 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.254 246 G C 0.177 175.083 174.900 0.010 0.000 0.988 246 G CA 0.535 45.639 45.100 0.008 0.000 0.625 246 G HN 0.218 nan 8.290 nan 0.000 0.527 247 Q N 0.707 120.513 119.800 0.010 0.000 2.235 247 Q HA 0.511 4.846 4.340 -0.009 0.000 0.256 247 Q C -2.540 173.471 176.000 0.017 0.000 0.951 247 Q CA -2.115 53.696 55.803 0.013 0.000 0.890 247 Q CB 1.282 30.026 28.738 0.011 0.000 1.279 247 Q HN 0.170 nan 8.270 nan 0.000 0.444 248 P HA -0.000 nan 4.420 nan 0.000 0.265 248 P C -0.587 176.731 177.300 0.029 0.000 1.193 248 P CA 0.479 63.595 63.100 0.027 0.000 0.765 248 P CB 0.811 32.527 31.700 0.026 0.000 0.823 249 A N 4.049 126.892 122.820 0.038 0.000 1.971 249 A HA 0.420 4.734 4.320 -0.009 0.000 0.200 249 A C 0.387 178.006 177.584 0.059 0.000 1.658 249 A CA 0.594 52.657 52.037 0.044 0.000 0.962 249 A CB 0.011 19.037 19.000 0.043 0.000 1.053 249 A HN 0.520 nan 8.150 nan 0.000 0.533 250 I N -1.089 119.525 120.570 0.074 0.000 2.984 250 I HA 0.489 4.654 4.170 -0.009 0.000 0.303 250 I C -2.244 173.928 176.117 0.092 0.000 1.381 250 I CA -0.771 60.581 61.300 0.086 0.000 0.988 250 I CB 2.053 40.127 38.000 0.122 0.000 1.307 250 I HN 0.288 nan 8.210 nan 0.000 0.460 251 Q N 2.434 122.289 119.800 0.091 0.000 2.433 251 Q HA 0.669 5.003 4.340 -0.009 0.000 0.279 251 Q C -0.133 175.944 176.000 0.128 0.000 1.105 251 Q CA -0.398 55.473 55.803 0.113 0.000 0.815 251 Q CB 1.933 30.737 28.738 0.110 0.000 1.403 251 Q HN 0.774 nan 8.270 nan 0.000 0.435 252 G N -0.350 108.558 108.800 0.180 0.000 2.489 252 G HA2 0.178 4.133 3.960 -0.009 0.000 0.271 252 G HA3 0.178 4.133 3.960 -0.009 0.000 0.271 252 G C -0.982 174.110 174.900 0.321 0.000 1.427 252 G CA -0.011 45.205 45.100 0.193 0.000 1.057 252 G HN 0.566 nan 8.290 nan 0.000 0.532 253 H N -0.354 118.871 119.070 0.257 0.000 2.658 253 H HA 0.427 4.978 4.556 -0.009 0.000 0.337 253 H C -0.551 174.951 175.328 0.289 0.000 1.009 253 H CA -0.493 55.685 56.048 0.218 0.000 1.231 253 H CB 1.174 31.021 29.762 0.141 0.000 1.508 253 H HN 0.246 nan 8.280 nan 0.000 0.517 254 M N 3.006 122.468 119.600 -0.231 0.000 2.288 254 M HA 0.428 4.903 4.480 -0.009 0.000 0.334 254 M C 0.501 176.633 176.300 -0.281 0.000 1.150 254 M CA -0.260 54.930 55.300 -0.183 0.000 1.118 254 M CB 1.914 34.373 32.600 -0.235 0.000 1.501 254 M HN 0.792 nan 8.290 nan 0.000 0.462 255 G N -0.163 108.602 108.800 -0.059 0.000 2.576 255 G HA2 0.341 4.296 3.960 -0.009 0.000 0.290 255 G HA3 0.341 4.296 3.960 -0.009 0.000 0.290 255 G C -0.441 174.477 174.900 0.031 0.000 1.442 255 G CA -0.607 44.499 45.100 0.010 0.000 0.792 255 G HN 0.614 nan 8.290 nan 0.000 0.491 256 S N -0.686 115.036 115.700 0.037 0.000 2.436 256 S HA 0.076 4.540 4.470 -0.009 0.000 0.228 256 S C 0.923 175.549 174.600 0.042 0.000 1.014 256 S CA 0.742 58.960 58.200 0.030 0.000 0.950 256 S CB -0.057 63.158 63.200 0.025 0.000 0.784 256 S HN 0.437 nan 8.310 nan 0.000 0.504 257 K N 1.532 121.967 120.400 0.058 0.000 2.183 257 K HA 0.377 4.692 4.320 -0.009 0.000 0.274 257 K C -0.676 175.963 176.600 0.065 0.000 1.009 257 K CA -0.074 56.243 56.287 0.050 0.000 0.888 257 K CB 0.908 33.431 32.500 0.037 0.000 1.078 257 K HN 0.097 nan 8.250 nan 0.000 0.459 258 M N 4.036 123.670 119.600 0.057 0.000 2.088 258 M HA 0.236 4.711 4.480 -0.009 0.000 0.346 258 M C -0.178 176.159 176.300 0.062 0.000 1.111 258 M CA -0.794 54.552 55.300 0.077 0.000 1.017 258 M CB 0.866 33.508 32.600 0.071 0.000 1.568 258 M HN 0.456 nan 8.290 nan 0.000 0.445 259 V N 0.443 120.410 119.914 0.089 0.000 3.158 259 V HA 0.953 5.068 4.120 -0.009 0.000 0.315 259 V C 0.621 176.813 176.094 0.164 0.000 1.148 259 V CA -0.731 61.634 62.300 0.108 0.000 1.042 259 V CB 1.396 33.263 31.823 0.073 0.000 1.101 259 V HN 1.042 nan 8.190 nan 0.000 0.448 260 A N 0.971 123.905 122.820 0.190 0.000 2.687 260 A HA -0.148 4.167 4.320 -0.009 0.000 0.299 260 A C 0.776 178.394 177.584 0.056 0.000 1.497 260 A CA 1.038 53.130 52.037 0.090 0.000 0.751 260 A CB -1.878 17.139 19.000 0.028 0.000 1.048 260 A HN 1.059 nan 8.150 nan 0.000 0.464 261 I N -0.441 120.164 120.570 0.058 0.000 2.353 261 I HA 0.010 4.175 4.170 -0.009 0.000 0.248 261 I C 1.445 177.586 176.117 0.040 0.000 1.119 261 I CA 2.035 63.359 61.300 0.040 0.000 1.417 261 I CB -0.771 37.251 38.000 0.036 0.000 1.078 261 I HN 0.717 nan 8.210 nan 0.000 0.421 262 S N 1.102 116.841 115.700 0.066 0.000 2.659 262 S HA 0.642 5.106 4.470 -0.009 0.000 0.312 262 S C -0.686 174.000 174.600 0.144 0.000 1.114 262 S CA -0.537 57.738 58.200 0.126 0.000 1.063 262 S CB 0.664 63.957 63.200 0.155 0.000 0.996 262 S HN 0.076 nan 8.310 nan 0.000 0.478 263 I N 4.234 124.907 120.570 0.173 0.000 2.465 263 I HA 0.528 4.693 4.170 -0.009 0.000 0.291 263 I C -0.289 175.977 176.117 0.250 0.000 1.014 263 I CA -0.494 60.903 61.300 0.161 0.000 1.093 263 I CB 2.256 40.311 38.000 0.092 0.000 1.267 263 I HN 0.720 nan 8.210 nan 0.000 0.431 264 S N 4.907 120.681 115.700 0.124 0.000 2.556 264 S HA 0.757 5.221 4.470 -0.009 0.000 0.271 264 S C -1.269 173.022 174.600 -0.515 0.000 1.135 264 S CA -0.792 57.256 58.200 -0.252 0.000 0.858 264 S CB 2.368 65.237 63.200 -0.552 0.000 1.114 264 S HN 0.405 nan 8.310 nan 0.000 0.468 265 V N 1.935 121.104 119.914 -1.242 0.000 2.735 265 V HA 0.876 4.990 4.120 -0.009 0.000 0.310 265 V C -2.130 173.227 176.094 -1.229 0.000 1.061 265 V CA -0.576 61.046 62.300 -1.130 0.000 0.913 265 V CB 1.525 32.392 31.823 -1.593 0.000 1.005 265 V HN 0.983 nan 8.190 nan 0.000 0.428 266 W N 4.285 125.368 121.300 -0.361 0.000 3.032 266 W HA 0.672 5.326 4.660 -0.009 0.000 0.335 266 W C -0.527 176.020 176.519 0.047 0.000 1.154 266 W CA -0.778 56.486 57.345 -0.134 0.000 1.204 266 W CB 1.440 30.807 29.460 -0.154 0.000 1.416 266 W HN 0.445 nan 8.180 nan 0.000 0.521 267 L N 4.541 125.988 121.223 0.373 0.000 2.483 267 L HA 0.069 4.403 4.340 -0.009 0.000 0.276 267 L C -0.797 176.174 176.870 0.169 0.000 1.213 267 L CA -1.049 53.969 54.840 0.296 0.000 0.843 267 L CB 0.746 42.874 42.059 0.115 0.000 1.107 267 L HN 0.249 nan 8.230 nan 0.000 0.487 268 P HA 0.040 nan 4.420 nan 0.000 0.245 268 P C 0.376 177.989 177.300 0.523 0.000 1.212 268 P CA 0.640 63.796 63.100 0.093 0.000 0.774 268 P CB 0.538 32.105 31.700 -0.223 0.000 0.999 269 G N -0.894 108.155 108.800 0.415 0.000 2.599 269 G HA2 0.143 4.098 3.960 -0.009 0.000 0.235 269 G HA3 0.143 4.098 3.960 -0.009 0.000 0.235 269 G C -1.501 173.489 174.900 0.149 0.000 3.235 269 G CA -0.278 45.065 45.100 0.405 0.000 0.824 269 G HN 0.278 nan 8.290 nan 0.000 0.510 270 V N 1.629 121.470 119.914 -0.121 0.000 2.686 270 V HA 0.882 4.997 4.120 -0.009 0.000 0.306 270 V C -0.633 175.302 176.094 -0.265 0.000 1.065 270 V CA -1.052 60.977 62.300 -0.452 0.000 0.894 270 V CB 1.876 33.052 31.823 -1.078 0.000 1.004 270 V HN 0.758 nan 8.190 nan 0.000 0.424 271 L N 5.647 126.734 121.223 -0.226 0.000 2.360 271 L HA 0.664 4.999 4.340 -0.009 0.000 0.271 271 L C -0.294 176.537 176.870 -0.066 0.000 1.057 271 L CA 0.101 54.894 54.840 -0.078 0.000 0.803 271 L CB 1.419 43.521 42.059 0.073 0.000 1.207 271 L HN 0.810 nan 8.230 nan 0.000 0.445 272 K N 3.401 123.793 120.400 -0.015 0.000 2.545 272 K HA 0.589 4.904 4.320 -0.009 0.000 0.252 272 K C -2.070 174.473 176.600 -0.096 0.000 0.948 272 K CA -0.611 55.600 56.287 -0.127 0.000 0.827 272 K CB 1.552 34.064 32.500 0.019 0.000 1.128 272 K HN 0.441 nan 8.250 nan 0.000 0.429 273 V N 3.500 123.302 119.914 -0.187 0.000 2.350 273 V HA 0.299 4.414 4.120 -0.009 0.000 0.285 273 V C -0.998 175.040 176.094 -0.094 0.000 1.014 273 V CA -0.704 61.528 62.300 -0.114 0.000 0.831 273 V CB 1.314 33.016 31.823 -0.201 0.000 1.000 273 V HN 0.783 nan 8.190 nan 0.000 0.433 274 D N 6.632 127.018 120.400 -0.025 0.000 2.696 274 D HA 0.570 5.205 4.640 -0.009 0.000 0.251 274 D C -2.855 173.465 176.300 0.034 0.000 1.188 274 D CA -1.466 52.529 54.000 -0.009 0.000 0.876 274 D CB 3.498 44.292 40.800 -0.009 0.000 1.334 274 D HN 0.299 nan 8.370 nan 0.000 0.540 275 P HA 0.516 nan 4.420 nan 0.000 0.287 275 P C -1.225 176.123 177.300 0.080 0.000 1.270 275 P CA -0.621 62.485 63.100 0.010 0.000 0.844 275 P CB 1.365 33.051 31.700 -0.023 0.000 1.068 276 F N 2.736 122.580 119.950 -0.177 0.000 2.704 276 F HA 0.278 4.799 4.527 -0.010 0.000 0.312 276 F C -2.303 173.337 175.800 -0.267 0.000 1.108 276 F CA -1.606 56.261 58.000 -0.221 0.000 1.005 276 F CB 2.171 41.053 39.000 -0.197 0.000 1.277 276 F HN 0.128 nan 8.300 nan 0.000 0.445 277 P HA 0.063 nan 4.420 nan 0.000 0.253 277 P C -0.773 175.955 177.300 -0.955 0.000 1.260 277 P CA 0.869 63.010 63.100 -1.599 0.000 0.800 277 P CB 0.430 31.425 31.700 -1.176 0.000 1.162 278 D N -0.423 119.570 120.400 -0.679 0.000 2.661 278 D HA 0.210 4.845 4.640 -0.009 0.000 0.228 278 D C -2.296 173.864 176.300 -0.234 0.000 1.183 278 D CA -2.203 51.554 54.000 -0.405 0.000 0.844 278 D CB 2.789 43.323 40.800 -0.444 0.000 1.555 278 D HN -0.350 nan 8.370 nan 0.000 0.453 279 P HA -0.096 nan 4.420 nan 0.000 0.220 279 P C 1.083 178.339 177.300 -0.073 0.000 1.144 279 P CA 1.621 64.681 63.100 -0.067 0.000 0.800 279 P CB 0.110 31.794 31.700 -0.026 0.000 0.772 280 T N -4.887 109.612 114.554 -0.091 0.000 3.107 280 T HA 0.229 4.574 4.350 -0.009 0.000 0.249 280 T C 0.447 175.053 174.700 -0.158 0.000 1.096 280 T CA 0.088 62.133 62.100 -0.092 0.000 1.012 280 T CB -0.529 68.311 68.868 -0.047 0.000 0.977 280 T HN -0.074 nan 8.240 nan 0.000 0.527 281 L N 0.142 121.249 121.223 -0.194 0.000 2.283 281 L HA 0.699 5.034 4.340 -0.009 0.000 0.259 281 L C -0.593 176.206 176.870 -0.118 0.000 1.027 281 L CA -1.095 53.624 54.840 -0.203 0.000 0.828 281 L CB 2.483 44.349 42.059 -0.321 0.000 1.380 281 L HN -0.078 nan 8.230 nan 0.000 0.425 282 T N 0.412 114.931 114.554 -0.058 0.000 2.921 282 T HA 0.323 4.667 4.350 -0.009 0.000 0.297 282 T C -1.079 173.562 174.700 -0.098 0.000 1.013 282 T CA -0.515 61.522 62.100 -0.106 0.000 0.990 282 T CB 2.034 70.829 68.868 -0.121 0.000 1.023 282 T HN 0.489 nan 8.240 nan 0.000 0.447 283 Q N 2.374 122.067 119.800 -0.178 0.000 2.293 283 Q HA 0.655 4.990 4.340 -0.009 0.000 0.261 283 Q C -1.646 174.190 176.000 -0.272 0.000 0.960 283 Q CA -0.685 55.105 55.803 -0.022 0.000 0.882 283 Q CB 0.779 29.612 28.738 0.158 0.000 1.275 283 Q HN 0.553 nan 8.270 nan 0.000 0.445 284 F N 1.885 121.942 119.950 0.179 0.000 2.507 284 F HA 0.447 4.968 4.527 -0.009 0.000 0.325 284 F C -0.233 175.600 175.800 0.054 0.000 1.116 284 F CA -0.707 57.322 58.000 0.048 0.000 0.930 284 F CB 1.884 40.926 39.000 0.070 0.000 1.146 284 F HN 0.424 nan 8.300 nan 0.000 0.447 285 E N 2.659 122.872 120.200 0.021 0.000 2.266 285 E HA 0.337 4.682 4.350 -0.009 0.000 0.268 285 E C -1.440 174.948 176.600 -0.354 0.000 0.879 285 E CA -0.850 55.550 56.400 0.001 0.000 0.762 285 E CB 2.666 32.419 29.700 0.088 0.000 1.199 285 E HN 0.507 nan 8.360 nan 0.000 0.422 286 W N 1.416 122.516 121.300 -0.334 0.000 2.781 286 W HA 0.352 5.006 4.660 -0.009 0.000 0.345 286 W C -0.924 175.362 176.519 -0.389 0.000 1.085 286 W CA -0.676 56.487 57.345 -0.304 0.000 1.198 286 W CB 1.687 31.117 29.460 -0.050 0.000 1.423 286 W HN 0.607 nan 8.180 nan 0.000 0.532 287 Y N 1.067 121.696 120.300 0.547 0.000 2.662 287 Y HA 0.261 4.806 4.550 -0.009 0.000 0.358 287 Y C 0.193 176.365 175.900 0.453 0.000 1.041 287 Y CA -0.758 57.641 58.100 0.499 0.000 1.184 287 Y CB 0.095 38.706 38.460 0.252 0.000 1.114 287 Y HN -0.147 nan 8.280 nan 0.000 0.650 288 V N 3.833 124.026 119.914 0.465 0.000 2.470 288 V HA 0.181 4.295 4.120 -0.009 0.000 0.276 288 V C -2.153 174.030 176.094 0.149 0.000 1.040 288 V CA -1.983 60.454 62.300 0.229 0.000 1.008 288 V CB 0.660 32.559 31.823 0.126 0.000 0.990 288 V HN 0.348 nan 8.190 nan 0.000 0.477 289 P HA 0.242 nan 4.420 nan 0.000 0.267 289 P C 0.487 177.764 177.300 -0.038 0.000 1.205 289 P CA 0.231 63.305 63.100 -0.042 0.000 0.765 289 P CB 0.814 32.288 31.700 -0.377 0.000 0.828 290 I N 1.466 122.084 120.570 0.079 0.000 2.900 290 I HA 0.071 4.236 4.170 -0.009 0.000 0.251 290 I C 0.668 176.807 176.117 0.037 0.000 1.102 290 I CA 0.986 62.306 61.300 0.032 0.000 1.457 290 I CB 0.079 38.116 38.000 0.062 0.000 1.285 290 I HN 0.413 nan 8.210 nan 0.000 0.459 291 D N -1.401 119.071 120.400 0.121 0.000 2.825 291 D HA 0.117 4.751 4.640 -0.009 0.000 0.327 291 D C 0.272 176.673 176.300 0.169 0.000 1.277 291 D CA -0.499 53.572 54.000 0.118 0.000 0.950 291 D CB 0.456 41.329 40.800 0.122 0.000 1.438 291 D HN -0.203 nan 8.370 nan 0.000 0.526 292 E N -0.624 119.661 120.200 0.141 0.000 2.160 292 E HA 0.075 4.419 4.350 -0.009 0.000 0.195 292 E C 1.731 178.401 176.600 0.117 0.000 0.991 292 E CA 1.830 58.309 56.400 0.131 0.000 0.810 292 E CB -0.327 29.429 29.700 0.093 0.000 0.742 292 E HN 0.578 nan 8.360 nan 0.000 0.466 293 G N -1.233 107.628 108.800 0.102 0.000 3.126 293 G HA2 0.075 4.030 3.960 -0.009 0.000 0.224 293 G HA3 0.075 4.030 3.960 -0.009 0.000 0.224 293 G C -0.433 174.247 174.900 -0.367 0.000 1.142 293 G CA -0.201 44.826 45.100 -0.121 0.000 0.759 293 G HN 0.182 nan 8.290 nan 0.000 0.550 294 H N -0.566 118.587 119.070 0.139 0.000 2.961 294 H HA 0.579 5.130 4.556 -0.008 0.000 0.371 294 H C -0.678 174.788 175.328 0.231 0.000 1.190 294 H CA -0.957 55.174 56.048 0.138 0.000 1.138 294 H CB 1.538 31.338 29.762 0.064 0.000 1.816 294 H HN 0.285 nan 8.280 nan 0.000 0.551 295 H N 0.749 119.982 119.070 0.271 0.000 2.980 295 H HA 0.349 4.899 4.556 -0.009 0.000 0.367 295 H C -1.324 174.151 175.328 0.246 0.000 1.206 295 H CA -1.037 55.166 56.048 0.259 0.000 1.126 295 H CB 1.561 31.530 29.762 0.345 0.000 1.838 295 H HN 0.474 nan 8.280 nan 0.000 0.552 296 L N 3.278 124.676 121.223 0.292 0.000 2.261 296 L HA 0.137 4.472 4.340 -0.009 0.000 0.289 296 L C -1.089 176.017 176.870 0.393 0.000 1.059 296 L CA -0.696 54.263 54.840 0.198 0.000 0.816 296 L CB -0.022 42.071 42.059 0.056 0.000 1.191 296 L HN 0.606 nan 8.230 nan 0.000 0.431 297 Y N 6.625 127.057 120.300 0.221 0.000 2.504 297 Y HA 0.247 4.792 4.550 -0.008 0.000 0.351 297 Y C -0.785 175.266 175.900 0.251 0.000 0.988 297 Y CA -0.725 57.559 58.100 0.306 0.000 1.239 297 Y CB 0.540 39.175 38.460 0.292 0.000 1.128 297 Y HN 0.427 nan 8.280 nan 0.000 0.525 298 L N 7.525 128.864 121.223 0.194 0.000 2.272 298 L HA 0.413 4.748 4.340 -0.009 0.000 0.289 298 L C -1.013 175.864 176.870 0.011 0.000 1.032 298 L CA -0.438 54.457 54.840 0.090 0.000 0.810 298 L CB 1.107 43.242 42.059 0.128 0.000 1.205 298 L HN 0.668 nan 8.230 nan 0.000 0.422 299 Q N 5.476 125.237 119.800 -0.065 0.000 2.368 299 Q HA 0.491 4.826 4.340 -0.009 0.000 0.263 299 Q C -0.971 175.177 176.000 0.247 0.000 1.009 299 Q CA -0.570 55.255 55.803 0.037 0.000 0.818 299 Q CB 2.338 31.022 28.738 -0.090 0.000 1.239 299 Q HN 0.487 nan 8.270 nan 0.000 0.464 300 M N 3.032 122.863 119.600 0.385 0.000 2.364 300 M HA 0.518 4.992 4.480 -0.009 0.000 0.334 300 M C -0.818 175.811 176.300 0.547 0.000 1.107 300 M CA -0.554 55.020 55.300 0.457 0.000 0.988 300 M CB 1.187 34.128 32.600 0.568 0.000 1.673 300 M HN 0.529 nan 8.290 nan 0.000 0.441 301 L N 1.596 123.121 121.223 0.504 0.000 2.341 301 L HA 0.884 5.219 4.340 -0.009 0.000 0.278 301 L C 0.347 177.544 176.870 0.545 0.000 1.005 301 L CA -0.650 54.514 54.840 0.540 0.000 0.818 301 L CB 2.175 44.621 42.059 0.646 0.000 1.259 301 L HN 0.859 nan 8.230 nan 0.000 0.418 302 G N 2.265 111.323 108.800 0.431 0.000 2.524 302 G HA2 0.711 4.666 3.960 -0.009 0.000 0.310 302 G HA3 0.711 4.666 3.960 -0.009 0.000 0.310 302 G C -1.628 173.180 174.900 -0.154 0.000 1.279 302 G CA -0.526 44.696 45.100 0.203 0.000 0.974 302 G HN 0.508 nan 8.290 nan 0.000 0.484 303 R N 1.280 121.501 120.500 -0.465 0.000 2.564 303 R HA 0.299 4.634 4.340 -0.009 0.000 0.284 303 R C -0.522 175.589 176.300 -0.315 0.000 1.031 303 R CA -0.798 54.980 56.100 -0.536 0.000 0.904 303 R CB 1.651 31.316 30.300 -1.058 0.000 1.199 303 R HN 0.612 nan 8.270 nan 0.000 0.443 304 R N 2.178 122.568 120.500 -0.184 0.000 2.484 304 R HA 0.199 4.534 4.340 -0.009 0.000 0.293 304 R C -0.485 175.751 176.300 -0.107 0.000 1.023 304 R CA 0.047 56.077 56.100 -0.117 0.000 1.037 304 R CB 0.905 31.160 30.300 -0.075 0.000 0.951 304 R HN 0.210 nan 8.270 nan 0.000 0.418 305 V N 1.647 121.515 119.914 -0.077 0.000 2.735 305 V HA 0.398 4.512 4.120 -0.009 0.000 0.310 305 V C 0.755 176.834 176.094 -0.026 0.000 1.061 305 V CA -0.343 61.933 62.300 -0.039 0.000 0.913 305 V CB 2.059 33.876 31.823 -0.010 0.000 1.005 305 V HN 1.017 nan 8.190 nan 0.000 0.428 306 G N 2.030 110.823 108.800 -0.012 0.000 3.228 306 G HA2 0.432 4.386 3.960 -0.009 0.000 0.245 306 G HA3 0.432 4.386 3.960 -0.009 0.000 0.245 306 G C 0.179 175.078 174.900 -0.002 0.000 1.051 306 G CA 0.677 45.771 45.100 -0.010 0.000 0.809 306 G HN 0.895 nan 8.290 nan 0.000 0.531 307 S N -1.131 114.574 115.700 0.008 0.000 2.547 307 S HA 0.375 4.839 4.470 -0.009 0.000 0.270 307 S C 0.195 174.810 174.600 0.025 0.000 1.150 307 S CA -0.418 57.790 58.200 0.013 0.000 0.850 307 S CB 2.092 65.301 63.200 0.016 0.000 1.118 307 S HN -0.102 nan 8.310 nan 0.000 0.461 308 E N 0.871 121.084 120.200 0.023 0.000 2.265 308 E HA -0.113 4.232 4.350 -0.009 0.000 0.196 308 E C 1.535 178.162 176.600 0.044 0.000 0.996 308 E CA 1.785 58.204 56.400 0.031 0.000 0.832 308 E CB -0.070 29.643 29.700 0.021 0.000 0.756 308 E HN 0.705 nan 8.360 nan 0.000 0.491 309 E N 1.119 121.343 120.200 0.039 0.000 2.047 309 E HA -0.196 4.148 4.350 -0.009 0.000 0.191 309 E C 1.688 178.327 176.600 0.065 0.000 0.987 309 E CA 1.895 58.322 56.400 0.045 0.000 0.799 309 E CB -0.313 29.408 29.700 0.034 0.000 0.752 309 E HN 0.566 nan 8.360 nan 0.000 0.449 310 E N -0.282 119.959 120.200 0.068 0.000 2.427 310 E HA -0.014 4.331 4.350 -0.009 0.000 0.196 310 E C 1.786 178.473 176.600 0.145 0.000 1.028 310 E CA 0.728 57.184 56.400 0.093 0.000 0.864 310 E CB -0.013 29.727 29.700 0.066 0.000 0.813 310 E HN 0.263 nan 8.360 nan 0.000 0.514 311 A N 2.333 125.231 122.820 0.129 0.000 1.898 311 A HA -0.090 4.225 4.320 -0.009 0.000 0.214 311 A C 2.293 180.001 177.584 0.206 0.000 1.183 311 A CA 1.191 53.336 52.037 0.180 0.000 0.622 311 A CB -0.452 18.616 19.000 0.113 0.000 0.824 311 A HN 0.224 nan 8.150 nan 0.000 0.444 312 R N -0.455 120.123 120.500 0.130 0.000 2.148 312 R HA -0.054 4.280 4.340 -0.009 0.000 0.223 312 R C 2.223 178.582 176.300 0.099 0.000 1.088 312 R CA 1.584 57.740 56.100 0.093 0.000 0.985 312 R CB -0.253 30.081 30.300 0.058 0.000 0.880 312 R HN 0.453 nan 8.270 nan 0.000 0.451 313 S N -0.212 115.569 115.700 0.134 0.000 2.371 313 S HA -0.133 4.332 4.470 -0.009 0.000 0.224 313 S C 1.573 176.310 174.600 0.228 0.000 1.029 313 S CA 0.880 59.167 58.200 0.145 0.000 0.978 313 S CB -0.395 62.889 63.200 0.139 0.000 0.833 313 S HN 0.495 nan 8.310 nan 0.000 0.466 314 F N 3.017 123.046 119.950 0.133 0.000 2.134 314 F HA 0.045 4.567 4.527 -0.009 0.000 0.299 314 F C 2.400 178.328 175.800 0.214 0.000 1.097 314 F CA 1.921 60.043 58.000 0.202 0.000 1.264 314 F CB -0.879 38.243 39.000 0.204 0.000 1.001 314 F HN 0.216 nan 8.300 nan 0.000 0.479 315 E N 0.892 121.050 120.200 -0.070 0.000 2.097 315 E HA -0.242 4.102 4.350 -0.009 0.000 0.196 315 E C 2.201 178.670 176.600 -0.218 0.000 1.000 315 E CA 1.482 57.637 56.400 -0.408 0.000 0.804 315 E CB -0.500 29.055 29.700 -0.242 0.000 0.740 315 E HN 0.464 nan 8.360 nan 0.000 0.454 316 A N 0.855 123.636 122.820 -0.066 0.000 1.897 316 A HA -0.153 4.161 4.320 -0.009 0.000 0.215 316 A C 2.142 179.710 177.584 -0.026 0.000 1.181 316 A CA 1.544 53.559 52.037 -0.038 0.000 0.620 316 A CB -0.481 18.513 19.000 -0.009 0.000 0.821 316 A HN 0.376 nan 8.150 nan 0.000 0.443 317 E N -1.289 118.936 120.200 0.041 0.000 2.106 317 E HA -0.175 4.169 4.350 -0.009 0.000 0.192 317 E C 1.703 178.337 176.600 0.057 0.000 0.984 317 E CA 1.069 57.497 56.400 0.045 0.000 0.806 317 E CB -0.233 29.622 29.700 0.258 0.000 0.750 317 E HN 0.583 nan 8.360 nan 0.000 0.458 318 F N 1.829 121.749 119.950 -0.050 0.000 2.046 318 F HA -0.199 4.323 4.527 -0.008 0.000 0.297 318 F C 2.246 178.013 175.800 -0.054 0.000 1.123 318 F CA 1.880 59.857 58.000 -0.038 0.000 1.199 318 F CB -0.116 38.622 39.000 -0.437 0.000 0.972 318 F HN -0.109 nan 8.300 nan 0.000 0.474 319 R N 0.182 120.624 120.500 -0.096 0.000 2.075 319 R HA -0.105 4.230 4.340 -0.009 0.000 0.232 319 R C 2.029 178.218 176.300 -0.186 0.000 1.126 319 R CA 1.728 57.726 56.100 -0.170 0.000 0.963 319 R CB -0.641 29.628 30.300 -0.052 0.000 0.858 319 R HN 0.456 nan 8.270 nan 0.000 0.435 320 E N 0.087 120.193 120.200 -0.158 0.000 2.299 320 E HA -0.082 4.263 4.350 -0.009 0.000 0.193 320 E C 1.665 178.129 176.600 -0.227 0.000 0.998 320 E CA 0.697 57.000 56.400 -0.162 0.000 0.851 320 E CB 0.313 29.936 29.700 -0.129 0.000 0.795 320 E HN 0.229 nan 8.360 nan 0.000 0.492 321 K N -0.400 119.805 120.400 -0.325 0.000 2.638 321 K HA 0.026 4.341 4.320 -0.009 0.000 0.207 321 K C 1.349 177.696 176.600 -0.422 0.000 1.429 321 K CA -0.145 55.857 56.287 -0.475 0.000 0.957 321 K CB -0.260 31.764 32.500 -0.794 0.000 1.733 321 K HN -0.007 nan 8.250 nan 0.000 0.474 322 W N 1.656 122.874 121.300 -0.137 0.000 2.342 322 W HA -0.172 4.482 4.660 -0.010 0.000 0.297 322 W C 1.942 178.327 176.519 -0.223 0.000 1.213 322 W CA 0.369 57.629 57.345 -0.142 0.000 1.251 322 W CB -0.321 29.104 29.460 -0.058 0.000 1.136 322 W HN -0.063 nan 8.180 nan 0.000 0.526 323 V N 0.692 120.469 119.914 -0.227 0.000 2.252 323 V HA -0.303 3.811 4.120 -0.009 0.000 0.249 323 V C 2.284 178.332 176.094 -0.077 0.000 1.056 323 V CA 2.049 64.188 62.300 -0.268 0.000 1.022 323 V CB -0.644 30.936 31.823 -0.405 0.000 0.641 323 V HN 0.124 nan 8.190 nan 0.000 0.445 324 E N -0.689 119.465 120.200 -0.078 0.000 2.122 324 E HA -0.019 4.326 4.350 -0.009 0.000 0.190 324 E C 2.131 178.746 176.600 0.025 0.000 0.977 324 E CA 0.585 56.970 56.400 -0.025 0.000 0.820 324 E CB -0.203 29.465 29.700 -0.052 0.000 0.770 324 E HN 0.474 nan 8.360 nan 0.000 0.462 325 L N -0.065 121.170 121.223 0.020 0.000 2.072 325 L HA -0.101 4.233 4.340 -0.009 0.000 0.205 325 L C 1.964 178.941 176.870 0.178 0.000 1.079 325 L CA 1.432 56.313 54.840 0.069 0.000 0.752 325 L CB -0.086 41.976 42.059 0.006 0.000 0.906 325 L HN 0.073 nan 8.230 nan 0.000 0.436 326 A N -0.960 122.001 122.820 0.236 0.000 2.042 326 A HA 0.097 4.412 4.320 -0.009 0.000 0.207 326 A C 1.920 179.695 177.584 0.318 0.000 1.598 326 A CA -0.124 52.083 52.037 0.282 0.000 0.818 326 A CB -0.539 18.590 19.000 0.214 0.000 1.169 326 A HN 0.216 nan 8.150 nan 0.000 0.548 327 L N 0.462 121.833 121.223 0.247 0.000 2.089 327 L HA -0.261 4.074 4.340 -0.009 0.000 0.213 327 L C 1.993 179.001 176.870 0.230 0.000 1.079 327 L CA 1.691 56.669 54.840 0.230 0.000 0.758 327 L CB -0.654 41.483 42.059 0.130 0.000 0.891 327 L HN 0.445 nan 8.230 nan 0.000 0.433 328 N N -0.445 118.361 118.700 0.177 0.000 2.508 328 N HA 0.002 4.737 4.740 -0.009 0.000 0.186 328 N C 1.873 177.491 175.510 0.180 0.000 1.034 328 N CA 1.152 54.299 53.050 0.161 0.000 0.885 328 N CB -0.605 37.938 38.487 0.093 0.000 1.135 328 N HN 0.188 nan 8.380 nan 0.000 0.435 329 G N -0.010 108.894 108.800 0.173 0.000 2.450 329 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.220 329 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.220 329 G C 1.256 176.306 174.900 0.250 0.000 1.130 329 G CA 0.520 45.725 45.100 0.175 0.000 0.760 329 G HN 0.269 nan 8.290 nan 0.000 0.557 330 F N 0.842 120.891 119.950 0.166 0.000 2.298 330 F HA 0.239 4.763 4.527 -0.006 0.000 0.282 330 F C 2.342 178.302 175.800 0.268 0.000 1.045 330 F CA 0.780 58.892 58.000 0.186 0.000 1.280 330 F CB -0.089 39.027 39.000 0.192 0.000 1.114 330 F HN 0.100 nan 8.300 nan 0.000 0.546 331 N N 0.228 119.209 118.700 0.467 0.000 2.459 331 N HA -0.150 4.585 4.740 -0.009 0.000 0.181 331 N C 0.921 176.627 175.510 0.325 0.000 1.046 331 N CA 0.887 54.205 53.050 0.445 0.000 0.904 331 N CB -0.118 38.713 38.487 0.573 0.000 0.964 331 N HN 0.192 nan 8.380 nan 0.000 0.444 332 D N 0.977 121.524 120.400 0.244 0.000 2.182 332 D HA -0.142 4.492 4.640 -0.009 0.000 0.201 332 D C 1.109 177.474 176.300 0.108 0.000 0.986 332 D CA 0.998 55.101 54.000 0.172 0.000 0.847 332 D CB -0.192 40.684 40.800 0.126 0.000 0.942 332 D HN 0.232 nan 8.370 nan 0.000 0.467 333 D N 0.362 120.809 120.400 0.078 0.000 2.310 333 D HA -0.093 4.541 4.640 -0.009 0.000 0.212 333 D C 1.252 177.526 176.300 -0.043 0.000 0.965 333 D CA 0.530 54.519 54.000 -0.017 0.000 0.879 333 D CB 0.001 40.736 40.800 -0.109 0.000 0.921 333 D HN 0.261 nan 8.370 nan 0.000 0.510 334 D N 0.365 120.792 120.400 0.045 0.000 2.224 334 D HA -0.071 4.564 4.640 -0.009 0.000 0.205 334 D C 2.177 178.463 176.300 -0.023 0.000 0.965 334 D CA 0.097 54.104 54.000 0.011 0.000 0.852 334 D CB 0.304 41.167 40.800 0.105 0.000 0.947 334 D HN 0.183 nan 8.370 nan 0.000 0.494 335 I N 1.410 121.989 120.570 0.016 0.000 2.208 335 I HA -0.221 3.943 4.170 -0.009 0.000 0.245 335 I C 2.508 178.621 176.117 -0.007 0.000 1.097 335 I CA 0.695 62.002 61.300 0.012 0.000 1.363 335 I CB -1.129 36.902 38.000 0.053 0.000 1.051 335 I HN 0.122 nan 8.210 nan 0.000 0.413 336 L N 0.909 122.124 121.223 -0.014 0.000 2.042 336 L HA -0.215 4.120 4.340 -0.009 0.000 0.210 336 L C 2.676 179.523 176.870 -0.038 0.000 1.076 336 L CA 1.978 56.803 54.840 -0.024 0.000 0.749 336 L CB -0.491 41.550 42.059 -0.030 0.000 0.893 336 L HN 0.225 nan 8.230 nan 0.000 0.432 337 A N 0.233 123.019 122.820 -0.057 0.000 1.883 337 A HA -0.255 4.059 4.320 -0.009 0.000 0.217 337 A C 2.247 179.790 177.584 -0.069 0.000 1.186 337 A CA 1.765 53.758 52.037 -0.074 0.000 0.624 337 A CB -0.527 18.406 19.000 -0.111 0.000 0.822 337 A HN 0.464 nan 8.150 nan 0.000 0.444 338 R N -0.814 119.646 120.500 -0.067 0.000 2.081 338 R HA -0.093 4.242 4.340 -0.009 0.000 0.235 338 R C 2.455 178.744 176.300 -0.017 0.000 1.131 338 R CA 1.592 57.661 56.100 -0.051 0.000 0.960 338 R CB -0.315 29.980 30.300 -0.009 0.000 0.856 338 R HN 0.493 nan 8.270 nan 0.000 0.436 339 R N -0.216 120.278 120.500 -0.010 0.000 2.092 339 R HA -0.027 4.308 4.340 -0.009 0.000 0.231 339 R C 2.442 178.736 176.300 -0.010 0.000 1.119 339 R CA 1.304 57.400 56.100 -0.006 0.000 0.970 339 R CB -0.228 30.069 30.300 -0.006 0.000 0.864 339 R HN 0.070 nan 8.270 nan 0.000 0.440 340 S N 0.114 115.802 115.700 -0.020 0.000 2.414 340 S HA 0.025 4.490 4.470 -0.009 0.000 0.227 340 S C 1.822 176.415 174.600 -0.012 0.000 1.022 340 S CA 0.803 58.986 58.200 -0.027 0.000 0.958 340 S CB 0.122 63.295 63.200 -0.045 0.000 0.797 340 S HN 0.195 nan 8.310 nan 0.000 0.493 341 M N 0.543 120.152 119.600 0.015 0.000 2.288 341 M HA 0.004 4.478 4.480 -0.009 0.000 0.266 341 M C 2.017 178.419 176.300 0.169 0.000 1.072 341 M CA 1.000 56.369 55.300 0.115 0.000 1.132 341 M CB -0.383 32.290 32.600 0.122 0.000 1.386 341 M HN 0.239 nan 8.290 nan 0.000 0.432 342 E N 1.797 122.039 120.200 0.070 0.000 2.095 342 E HA -0.220 4.125 4.350 -0.009 0.000 0.212 342 E C -0.840 175.790 176.600 0.051 0.000 1.044 342 E CA 2.541 58.969 56.400 0.047 0.000 0.857 342 E CB -1.440 28.265 29.700 0.008 0.000 0.764 342 E HN 0.276 nan 8.360 nan 0.000 0.462 343 P HA -0.137 nan 4.420 nan 0.000 0.218 343 P C 1.453 178.763 177.300 0.018 0.000 1.149 343 P CA 1.125 64.236 63.100 0.019 0.000 0.817 343 P CB -0.269 31.438 31.700 0.013 0.000 0.785 344 F N -0.079 119.762 119.950 -0.182 0.000 2.234 344 F HA -0.130 4.394 4.527 -0.005 0.000 0.299 344 F C 1.784 177.242 175.800 -0.570 0.000 1.087 344 F CA 1.313 59.090 58.000 -0.373 0.000 1.340 344 F CB -0.673 38.042 39.000 -0.474 0.000 1.031 344 F HN -0.196 nan 8.300 nan 0.000 0.500 345 Y N -1.118 118.998 120.300 -0.307 0.000 2.481 345 Y HA 0.360 4.904 4.550 -0.009 0.000 0.258 345 Y C 2.261 177.994 175.900 -0.278 0.000 1.103 345 Y CA 0.396 58.156 58.100 -0.567 0.000 1.287 345 Y CB -0.853 37.155 38.460 -0.754 0.000 1.108 345 Y HN 0.042 nan 8.280 nan 0.000 0.529 346 A N 0.744 123.547 122.820 -0.027 0.000 1.948 346 A HA -0.232 4.083 4.320 -0.009 0.000 0.220 346 A C 1.437 179.031 177.584 0.016 0.000 1.177 346 A CA 2.236 54.281 52.037 0.012 0.000 0.636 346 A CB -0.657 18.345 19.000 0.003 0.000 0.815 346 A HN 0.504 nan 8.150 nan 0.000 0.449 347 D N -2.533 117.846 120.400 -0.035 0.000 2.342 347 D HA 0.160 4.794 4.640 -0.009 0.000 0.221 347 D C -0.123 176.176 176.300 -0.002 0.000 1.101 347 D CA 0.513 54.502 54.000 -0.018 0.000 0.837 347 D CB -0.078 40.696 40.800 -0.043 0.000 0.938 347 D HN 0.361 nan 8.370 nan 0.000 0.508 348 D N -0.341 120.080 120.400 0.034 0.000 2.792 348 D HA -0.200 4.435 4.640 -0.009 0.000 0.192 348 D C 1.494 177.800 176.300 0.010 0.000 1.007 348 D CA 0.650 54.764 54.000 0.190 0.000 1.020 348 D CB -0.758 40.172 40.800 0.217 0.000 1.089 348 D HN 0.248 nan 8.370 nan 0.000 0.438 349 R N 0.628 120.999 120.500 -0.215 0.000 2.096 349 R HA -0.004 4.330 4.340 -0.009 0.000 0.235 349 R C 2.467 178.377 176.300 -0.650 0.000 1.127 349 R CA 1.642 57.548 56.100 -0.324 0.000 0.968 349 R CB -0.934 29.175 30.300 -0.318 0.000 0.861 349 R HN 0.424 nan 8.270 nan 0.000 0.440 350 G N 0.036 108.086 108.800 -1.249 0.000 2.469 350 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.219 350 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.219 350 G C 1.159 175.531 174.900 -0.880 0.000 1.150 350 G CA 0.813 44.648 45.100 -2.108 0.000 0.763 350 G HN 0.423 nan 8.290 nan 0.000 0.561 351 W N 0.723 121.986 121.300 -0.061 0.000 2.364 351 W HA -0.003 4.654 4.660 -0.005 0.000 0.281 351 W C 2.564 179.210 176.519 0.212 0.000 1.219 351 W CA 0.673 58.186 57.345 0.280 0.000 1.220 351 W CB 0.012 29.672 29.460 0.332 0.000 1.127 351 W HN 0.072 nan 8.180 nan 0.000 0.556 352 R N -0.120 120.495 120.500 0.192 0.000 2.254 352 R HA 0.116 4.451 4.340 -0.009 0.000 0.193 352 R C 1.370 177.707 176.300 0.062 0.000 0.929 352 R CA 0.566 56.742 56.100 0.126 0.000 1.038 352 R CB -0.617 29.720 30.300 0.063 0.000 1.009 352 R HN 0.331 nan 8.270 nan 0.000 0.512 353 E N 1.582 121.756 120.200 -0.043 0.000 2.400 353 E HA -0.019 4.326 4.350 -0.009 0.000 0.195 353 E C -0.097 176.619 176.600 0.193 0.000 1.012 353 E CA -0.115 56.306 56.400 0.037 0.000 0.875 353 E CB 0.314 30.008 29.700 -0.010 0.000 0.859 353 E HN 0.455 nan 8.360 nan 0.000 0.498 354 E N 1.034 121.363 120.200 0.215 0.000 2.437 354 E HA 0.038 4.383 4.350 -0.009 0.000 0.263 354 E C -0.431 176.286 176.600 0.196 0.000 1.030 354 E CA 0.089 56.676 56.400 0.312 0.000 0.934 354 E CB 0.957 30.876 29.700 0.365 0.000 0.943 354 E HN -0.219 nan 8.360 nan 0.000 0.444 355 V N 4.898 124.885 119.914 0.122 0.000 2.284 355 V HA 0.189 4.304 4.120 -0.009 0.000 0.274 355 V C 0.125 176.263 176.094 0.074 0.000 1.023 355 V CA -0.549 61.799 62.300 0.081 0.000 0.808 355 V CB 0.210 32.043 31.823 0.016 0.000 1.035 355 V HN 0.568 nan 8.190 nan 0.000 0.445 356 L N 5.117 126.430 121.223 0.150 0.000 2.439 356 L HA 0.595 4.930 4.340 -0.009 0.000 0.261 356 L C 0.138 177.180 176.870 0.287 0.000 1.153 356 L CA -0.227 54.737 54.840 0.207 0.000 0.808 356 L CB 0.784 42.978 42.059 0.225 0.000 1.126 356 L HN 0.629 nan 8.230 nan 0.000 0.460 357 F N -0.925 119.048 119.950 0.039 0.000 2.782 357 F HA 0.522 5.045 4.527 -0.007 0.000 0.366 357 F C 1.055 176.869 175.800 0.024 0.000 1.171 357 F CA -1.676 56.340 58.000 0.027 0.000 1.064 357 F CB 0.022 39.029 39.000 0.012 0.000 1.449 357 F HN 0.327 nan 8.300 nan 0.000 0.520 358 E N 0.793 120.905 120.200 -0.145 0.000 2.086 358 E HA -0.187 4.158 4.350 -0.009 0.000 0.205 358 E C 2.027 178.440 176.600 -0.310 0.000 1.027 358 E CA 3.177 59.433 56.400 -0.241 0.000 0.830 358 E CB -0.627 28.933 29.700 -0.234 0.000 0.751 358 E HN 0.637 nan 8.360 nan 0.000 0.456 359 S N 0.347 115.696 115.700 -0.584 0.000 2.555 359 S HA -0.079 4.386 4.470 -0.009 0.000 0.230 359 S C 0.871 175.360 174.600 -0.186 0.000 0.978 359 S CA 0.752 58.738 58.200 -0.356 0.000 0.934 359 S CB 0.015 62.994 63.200 -0.369 0.000 0.766 359 S HN 0.108 nan 8.310 nan 0.000 0.533 360 D N 1.396 121.743 120.400 -0.089 0.000 2.349 360 D HA 0.082 4.717 4.640 -0.009 0.000 0.224 360 D C 1.791 178.080 176.300 -0.019 0.000 1.029 360 D CA 0.134 54.140 54.000 0.009 0.000 0.879 360 D CB -0.065 40.819 40.800 0.140 0.000 0.906 360 D HN 0.295 nan 8.370 nan 0.000 0.528 361 R N 1.855 122.326 120.500 -0.048 0.000 2.091 361 R HA -0.097 4.238 4.340 -0.009 0.000 0.238 361 R C 1.888 178.171 176.300 -0.028 0.000 1.136 361 R CA 1.701 57.785 56.100 -0.026 0.000 0.959 361 R CB -0.752 29.523 30.300 -0.042 0.000 0.856 361 R HN 0.053 nan 8.270 nan 0.000 0.437 362 A N 0.452 123.216 122.820 -0.093 0.000 1.865 362 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 362 A C 2.194 179.832 177.584 0.089 0.000 1.191 362 A CA 1.730 53.709 52.037 -0.097 0.000 0.623 362 A CB -0.763 17.942 19.000 -0.492 0.000 0.826 362 A HN 0.382 nan 8.150 nan 0.000 0.444 363 I N -0.025 120.545 120.570 0.000 0.000 2.286 363 I HA -0.187 3.978 4.170 -0.009 0.000 0.248 363 I C 2.141 178.267 176.117 0.015 0.000 1.115 363 I CA 1.030 62.408 61.300 0.130 0.000 1.392 363 I CB -0.216 37.800 38.000 0.028 0.000 1.065 363 I HN 0.384 nan 8.210 nan 0.000 0.418 364 I N 0.119 120.644 120.570 -0.074 0.000 2.286 364 I HA -0.246 3.919 4.170 -0.009 0.000 0.248 364 I C 2.237 178.281 176.117 -0.123 0.000 1.115 364 I CA 1.026 62.212 61.300 -0.189 0.000 1.392 364 I CB -0.483 37.510 38.000 -0.011 0.000 1.065 364 I HN 0.208 nan 8.210 nan 0.000 0.418 365 E N 0.240 120.445 120.200 0.009 0.000 2.150 365 E HA -0.239 4.106 4.350 -0.009 0.000 0.193 365 E C 1.724 178.325 176.600 0.000 0.000 0.985 365 E CA 1.081 57.500 56.400 0.032 0.000 0.814 365 E CB -0.397 29.352 29.700 0.082 0.000 0.752 365 E HN 0.675 nan 8.360 nan 0.000 0.466 366 W N 2.050 123.273 121.300 -0.129 0.000 2.379 366 W HA -0.151 4.503 4.660 -0.009 0.000 0.307 366 W C 1.710 178.009 176.519 -0.366 0.000 1.200 366 W CA 1.020 58.219 57.345 -0.243 0.000 1.297 366 W CB -0.231 29.095 29.460 -0.223 0.000 1.140 366 W HN -0.014 nan 8.180 nan 0.000 0.507 367 R N 0.266 120.238 120.500 -0.881 0.000 2.091 367 R HA -0.149 4.186 4.340 -0.009 0.000 0.238 367 R C 2.502 178.385 176.300 -0.695 0.000 1.136 367 R CA 1.982 57.317 56.100 -1.275 0.000 0.959 367 R CB -0.440 29.046 30.300 -1.357 0.000 0.856 367 R HN 0.207 nan 8.270 nan 0.000 0.437 368 R N 0.531 120.825 120.500 -0.343 0.000 2.066 368 R HA -0.094 4.241 4.340 -0.009 0.000 0.232 368 R C 2.464 178.679 176.300 -0.143 0.000 1.131 368 R CA 1.196 57.254 56.100 -0.071 0.000 0.955 368 R CB -0.496 29.833 30.300 0.047 0.000 0.851 368 R HN 0.199 nan 8.270 nan 0.000 0.432 369 L N 0.577 121.697 121.223 -0.172 0.000 2.046 369 L HA -0.126 4.208 4.340 -0.009 0.000 0.208 369 L C 2.401 179.161 176.870 -0.183 0.000 1.077 369 L CA 1.592 56.400 54.840 -0.053 0.000 0.747 369 L CB -0.331 41.693 42.059 -0.058 0.000 0.896 369 L HN 0.199 nan 8.230 nan 0.000 0.432 370 A N -1.017 121.450 122.820 -0.588 0.000 1.902 370 A HA -0.193 4.122 4.320 -0.009 0.000 0.217 370 A C 2.375 179.690 177.584 -0.448 0.000 1.181 370 A CA 2.004 53.619 52.037 -0.704 0.000 0.623 370 A CB -0.823 17.411 19.000 -1.278 0.000 0.818 370 A HN 0.526 nan 8.150 nan 0.000 0.443 371 S N -0.864 114.654 115.700 -0.303 0.000 2.368 371 S HA -0.209 4.255 4.470 -0.009 0.000 0.225 371 S C 2.168 176.652 174.600 -0.192 0.000 1.030 371 S CA 1.559 59.677 58.200 -0.137 0.000 0.999 371 S CB -0.274 62.901 63.200 -0.041 0.000 0.844 371 S HN 0.749 nan 8.310 nan 0.000 0.459 372 Q N -0.583 119.067 119.800 -0.249 0.000 2.083 372 Q HA -0.061 4.274 4.340 -0.009 0.000 0.198 372 Q C 0.942 176.603 176.000 -0.564 0.000 0.969 372 Q CA 1.281 56.830 55.803 -0.424 0.000 0.838 372 Q CB -0.050 28.341 28.738 -0.578 0.000 0.900 372 Q HN 0.647 nan 8.270 nan 0.000 0.436 373 Y N 0.679 120.882 120.300 -0.162 0.000 2.458 373 Y HA 0.134 4.679 4.550 -0.009 0.000 0.256 373 Y C 0.046 175.857 175.900 -0.149 0.000 1.159 373 Y CA -0.436 57.587 58.100 -0.129 0.000 1.261 373 Y CB -0.072 38.333 38.460 -0.092 0.000 1.119 373 Y HN 0.284 nan 8.280 nan 0.000 0.524 374 N N 0.508 119.077 118.700 -0.217 0.000 2.453 374 N HA 0.016 4.750 4.740 -0.009 0.000 0.253 374 N C 0.298 175.807 175.510 -0.002 0.000 1.252 374 N CA -0.279 52.597 53.050 -0.291 0.000 0.917 374 N CB 0.566 38.332 38.487 -1.201 0.000 1.117 374 N HN 0.095 nan 8.380 nan 0.000 0.442 375 R N 0.413 121.041 120.500 0.214 0.000 2.363 375 R HA 0.293 4.627 4.340 -0.009 0.000 0.236 375 R C -0.056 176.278 176.300 0.056 0.000 0.966 375 R CA -0.023 56.087 56.100 0.017 0.000 1.100 375 R CB -0.237 29.926 30.300 -0.229 0.000 1.125 375 R HN 0.810 nan 8.270 nan 0.000 0.514 376 G N 0.547 109.423 108.800 0.126 0.000 2.301 376 G HA2 0.039 3.993 3.960 -0.009 0.000 0.290 376 G HA3 0.039 3.993 3.960 -0.009 0.000 0.290 376 G C -1.395 173.667 174.900 0.270 0.000 1.669 376 G CA -1.062 44.127 45.100 0.147 0.000 0.945 376 G HN -0.048 nan 8.290 nan 0.000 0.710 377 I N 1.663 122.363 120.570 0.217 0.000 2.312 377 I HA 0.303 4.468 4.170 -0.009 0.000 0.291 377 I C 0.727 176.928 176.117 0.141 0.000 1.031 377 I CA -0.747 60.699 61.300 0.243 0.000 1.293 377 I CB 1.107 39.216 38.000 0.181 0.000 1.403 377 I HN 0.689 nan 8.210 nan 0.000 0.484 378 Q N 5.815 125.682 119.800 0.111 0.000 2.311 378 Q HA 0.291 4.626 4.340 -0.009 0.000 0.272 378 Q C -0.232 175.788 176.000 0.034 0.000 1.012 378 Q CA 0.202 56.032 55.803 0.044 0.000 0.891 378 Q CB 0.695 29.422 28.738 -0.018 0.000 1.201 378 Q HN 0.830 nan 8.270 nan 0.000 0.391 379 T N 1.362 115.934 114.554 0.029 0.000 2.901 379 T HA 0.856 5.200 4.350 -0.009 0.000 0.293 379 T C -0.560 174.153 174.700 0.021 0.000 1.084 379 T CA -1.147 60.970 62.100 0.028 0.000 1.008 379 T CB 1.457 70.344 68.868 0.032 0.000 1.170 379 T HN 0.801 nan 8.240 nan 0.000 0.509 380 R N 0.000 120.513 120.500 0.021 0.000 2.786 380 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 380 R CA 0.000 56.111 56.100 0.019 0.000 0.921 380 R CB 0.000 30.312 30.300 0.020 0.000 0.687 380 R HN 0.000 nan 8.270 nan 0.000 0.535