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 2p50_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFND TAEAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLVKK GTHNPNFVRK DATA SEQUENCE PDAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTDATAPAGA NIEQFIFAGK TIYYRNGLCV DATA SEQUENCE DENGTLSGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 Y N 0.578 120.877 120.300 -0.001 0.000 2.779 2 Y HA 0.904 5.454 4.550 -0.000 0.000 0.340 2 Y C -2.140 173.760 175.900 -0.000 0.000 1.252 2 Y CA -0.607 57.492 58.100 -0.001 0.000 1.072 2 Y CB 0.731 39.190 38.460 -0.002 0.000 1.343 2 Y HN 0.943 nan 8.280 nan 0.000 0.450 3 A N 1.952 124.853 122.820 0.135 0.000 2.398 3 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 3 A C -1.780 175.893 177.584 0.147 0.000 1.041 3 A CA -0.883 51.166 52.037 0.021 0.000 0.711 3 A CB 1.174 20.176 19.000 0.003 0.000 1.240 3 A HN 0.804 nan 8.150 nan 0.000 0.420 4 L N 2.480 123.765 121.223 0.103 0.000 2.331 4 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 4 L C 0.834 177.743 176.870 0.066 0.000 1.106 4 L CA 0.033 54.943 54.840 0.117 0.000 0.824 4 L CB 1.298 43.419 42.059 0.103 0.000 1.142 4 L HN 0.985 nan 8.230 nan 0.000 0.443 5 T N -0.964 113.624 114.554 0.056 0.000 2.778 5 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 5 T C -0.634 174.081 174.700 0.025 0.000 1.144 5 T CA -0.880 61.243 62.100 0.038 0.000 1.010 5 T CB 1.538 70.424 68.868 0.030 0.000 1.325 5 T HN 0.560 nan 8.240 nan 0.000 0.515 6 Q N -0.236 119.576 119.800 0.019 0.000 2.457 6 Q HA 0.010 4.350 4.340 -0.000 0.000 0.333 6 Q C 0.042 176.042 176.000 0.000 0.000 1.448 6 Q CA 0.804 56.611 55.803 0.007 0.000 0.891 6 Q CB -1.948 26.791 28.738 0.002 0.000 1.142 6 Q HN 1.438 nan 8.270 nan 0.000 0.375 7 G N -0.094 108.710 108.800 0.007 0.000 2.377 7 G HA2 0.302 4.262 3.960 -0.000 0.000 0.297 7 G HA3 0.302 4.262 3.960 -0.000 0.000 0.297 7 G C -1.163 173.743 174.900 0.011 0.000 1.547 7 G CA -1.252 43.842 45.100 -0.011 0.000 0.833 7 G HN 0.105 nan 8.290 nan 0.000 0.583 8 R N -0.172 120.321 120.500 -0.012 0.000 2.522 8 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 8 R C -0.226 176.142 176.300 0.113 0.000 1.032 8 R CA 0.334 56.457 56.100 0.038 0.000 1.049 8 R CB 0.539 30.807 30.300 -0.054 0.000 0.956 8 R HN 0.389 nan 8.270 nan 0.000 0.422 9 I N 3.474 124.157 120.570 0.189 0.000 2.433 9 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 9 I C -0.573 175.701 176.117 0.261 0.000 1.001 9 I CA -0.675 60.728 61.300 0.172 0.000 1.119 9 I CB 1.428 39.481 38.000 0.089 0.000 1.289 9 I HN 0.453 nan 8.210 nan 0.000 0.438 10 F N 5.393 125.369 119.950 0.044 0.000 2.332 10 F HA 0.216 4.743 4.527 -0.000 0.000 0.368 10 F C 1.429 177.169 175.800 -0.101 0.000 1.110 10 F CA -0.460 57.469 58.000 -0.117 0.000 1.087 10 F CB 1.359 40.233 39.000 -0.210 0.000 1.235 10 F HN 0.624 nan 8.300 nan 0.000 0.470 11 T N 0.929 115.126 114.554 -0.595 0.000 3.055 11 T HA 0.227 4.577 4.350 -0.000 0.000 0.265 11 T C 1.511 175.805 174.700 -0.676 0.000 1.111 11 T CA 0.864 62.694 62.100 -0.449 0.000 1.118 11 T CB 0.078 68.790 68.868 -0.261 0.000 0.909 11 T HN 1.155 nan 8.240 nan 0.000 0.501 12 G N 0.374 108.257 108.800 -1.527 0.000 2.284 12 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 12 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 12 G C 0.573 174.786 174.900 -1.145 0.000 0.998 12 G CA 0.255 44.598 45.100 -1.261 0.000 0.651 12 G HN 0.639 nan 8.290 nan 0.000 0.489 13 H N 0.676 119.335 119.070 -0.686 0.000 3.058 13 H HA 0.463 5.019 4.556 -0.000 0.000 0.258 13 H C 0.796 175.969 175.328 -0.258 0.000 1.015 13 H CA 0.776 56.633 56.048 -0.318 0.000 1.210 13 H CB 0.925 30.571 29.762 -0.192 0.000 1.481 13 H HN 0.746 nan 8.280 nan 0.000 0.492 14 E N -0.590 119.412 120.200 -0.329 0.000 2.422 14 E HA 0.194 4.544 4.350 -0.000 0.000 0.280 14 E C -1.626 174.907 176.600 -0.112 0.000 1.091 14 E CA -0.890 55.444 56.400 -0.109 0.000 0.849 14 E CB 0.772 30.462 29.700 -0.016 0.000 1.353 14 E HN -0.047 nan 8.360 nan 0.000 0.449 15 F N 0.844 120.890 119.950 0.159 0.000 2.404 15 F HA 0.491 5.018 4.527 -0.000 0.000 0.339 15 F C -0.176 175.637 175.800 0.021 0.000 1.105 15 F CA -0.692 57.401 58.000 0.155 0.000 1.087 15 F CB 1.236 40.328 39.000 0.153 0.000 1.143 15 F HN 0.174 nan 8.300 nan 0.000 0.491 16 L N 4.039 125.383 121.223 0.201 0.000 2.385 16 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 16 L C -1.024 175.929 176.870 0.138 0.000 0.990 16 L CA -0.880 53.966 54.840 0.010 0.000 0.821 16 L CB 1.834 43.683 42.059 -0.350 0.000 1.279 16 L HN 0.510 nan 8.230 nan 0.000 0.412 17 D N 1.640 122.161 120.400 0.201 0.000 2.198 17 D HA 0.257 4.897 4.640 -0.000 0.000 0.247 17 D C -0.473 175.970 176.300 0.239 0.000 1.010 17 D CA -0.276 53.827 54.000 0.173 0.000 0.880 17 D CB 1.944 42.800 40.800 0.093 0.000 1.209 17 D HN 0.565 nan 8.370 nan 0.000 0.451 18 D N 0.390 120.859 120.400 0.115 0.000 2.772 18 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 18 D C -0.236 176.027 176.300 -0.062 0.000 1.143 18 D CA 1.075 55.089 54.000 0.023 0.000 0.700 18 D CB -1.023 39.764 40.800 -0.020 0.000 1.076 18 D HN 0.398 nan 8.370 nan 0.000 0.430 19 H N -0.804 118.276 119.070 0.016 0.000 2.812 19 H HA 0.873 5.429 4.556 -0.000 0.000 0.355 19 H C -0.114 175.220 175.328 0.010 0.000 1.207 19 H CA -0.515 55.541 56.048 0.014 0.000 1.217 19 H CB 1.962 31.737 29.762 0.020 0.000 1.874 19 H HN 0.115 nan 8.280 nan 0.000 0.581 20 A N 0.897 123.798 122.820 0.135 0.000 2.539 20 A HA 0.532 4.852 4.320 -0.000 0.000 0.296 20 A C -1.349 176.266 177.584 0.052 0.000 1.073 20 A CA -0.544 51.534 52.037 0.069 0.000 0.700 20 A CB 1.554 20.572 19.000 0.030 0.000 1.296 20 A HN 0.291 nan 8.150 nan 0.000 0.405 21 V N 1.556 121.481 119.914 0.018 0.000 2.378 21 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 21 V C -0.199 175.847 176.094 -0.080 0.000 1.016 21 V CA -0.619 61.669 62.300 -0.021 0.000 0.840 21 V CB 1.277 33.087 31.823 -0.022 0.000 0.994 21 V HN 0.833 nan 8.190 nan 0.000 0.431 22 V N 7.762 127.618 119.914 -0.097 0.000 2.406 22 V HA 0.554 4.674 4.120 -0.000 0.000 0.272 22 V C -0.219 175.736 176.094 -0.233 0.000 1.043 22 V CA -0.030 62.173 62.300 -0.160 0.000 0.915 22 V CB 1.017 32.783 31.823 -0.096 0.000 0.988 22 V HN 0.734 nan 8.190 nan 0.000 0.466 23 I N 6.529 126.832 120.570 -0.444 0.000 2.441 23 I HA 0.857 5.027 4.170 -0.000 0.000 0.295 23 I C 0.001 175.906 176.117 -0.354 0.000 0.994 23 I CA -0.519 60.517 61.300 -0.439 0.000 1.144 23 I CB 1.884 39.502 38.000 -0.636 0.000 1.314 23 I HN 0.776 nan 8.210 nan 0.000 0.445 24 A N 3.662 126.380 122.820 -0.170 0.000 2.555 24 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 24 A C -0.717 176.845 177.584 -0.037 0.000 1.060 24 A CA -0.504 51.486 52.037 -0.077 0.000 0.710 24 A CB 1.072 20.035 19.000 -0.061 0.000 1.282 24 A HN 0.815 nan 8.150 nan 0.000 0.399 25 D N 1.124 121.521 120.400 -0.006 0.000 2.772 25 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 25 D C 1.206 177.505 176.300 -0.001 0.000 1.143 25 D CA 2.810 56.810 54.000 -0.000 0.000 0.700 25 D CB -1.186 39.610 40.800 -0.007 0.000 1.076 25 D HN 2.300 nan 8.370 nan 0.000 0.430 26 G N -1.252 107.552 108.800 0.007 0.000 2.189 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 26 G C 0.393 175.289 174.900 -0.007 0.000 0.975 26 G CA 0.929 46.035 45.100 0.009 0.000 0.644 26 G HN 0.501 nan 8.290 nan 0.000 0.537 27 L N -0.403 120.806 121.223 -0.024 0.000 2.279 27 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 27 L C 0.589 177.425 176.870 -0.056 0.000 1.019 27 L CA -1.470 53.352 54.840 -0.031 0.000 0.823 27 L CB 1.709 43.752 42.059 -0.026 0.000 1.358 27 L HN -0.040 nan 8.230 nan 0.000 0.432 28 I N 1.223 121.762 120.570 -0.052 0.000 2.312 28 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 28 I C 0.990 177.071 176.117 -0.061 0.000 1.031 28 I CA 0.016 61.274 61.300 -0.069 0.000 1.293 28 I CB 1.396 39.365 38.000 -0.052 0.000 1.403 28 I HN 0.657 nan 8.210 nan 0.000 0.484 29 K N 4.136 124.490 120.400 -0.077 0.000 2.076 29 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 29 K C 0.461 177.034 176.600 -0.045 0.000 1.051 29 K CA 0.986 57.237 56.287 -0.059 0.000 0.949 29 K CB 0.326 32.785 32.500 -0.068 0.000 0.726 29 K HN 0.804 nan 8.250 nan 0.000 0.443 30 S N -1.933 113.739 115.700 -0.047 0.000 2.627 30 S HA 0.333 4.803 4.470 -0.000 0.000 0.268 30 S C -1.401 173.186 174.600 -0.021 0.000 1.130 30 S CA -1.210 56.973 58.200 -0.029 0.000 0.819 30 S CB 1.677 64.865 63.200 -0.020 0.000 1.100 30 S HN -0.162 nan 8.310 nan 0.000 0.465 31 V N 1.193 121.106 119.914 -0.003 0.000 2.487 31 V HA 0.808 4.928 4.120 -0.000 0.000 0.298 31 V C 0.151 176.288 176.094 0.072 0.000 1.028 31 V CA -0.160 62.154 62.300 0.023 0.000 0.860 31 V CB 0.366 32.187 31.823 -0.003 0.000 0.991 31 V HN 1.638 nan 8.190 nan 0.000 0.427 32 C N 3.612 122.988 119.300 0.127 0.000 3.321 32 C HA 0.772 5.232 4.460 -0.000 0.000 0.329 32 C C -3.058 172.002 174.990 0.116 0.000 1.394 32 C CA -1.967 57.141 59.018 0.149 0.000 1.291 32 C CB 2.244 30.012 27.740 0.045 0.000 1.606 32 C HN 0.602 nan 8.230 nan 0.000 0.463 33 P HA 0.068 nan 4.420 nan 0.000 0.271 33 P C 0.936 178.112 177.300 -0.206 0.000 1.216 33 P CA 0.675 63.472 63.100 -0.505 0.000 0.771 33 P CB 1.074 32.507 31.700 -0.446 0.000 0.864 34 V N 3.327 123.135 119.914 -0.178 0.000 2.636 34 V HA -0.302 3.818 4.120 -0.000 0.000 0.258 34 V C 2.183 178.236 176.094 -0.068 0.000 1.092 34 V CA 2.743 64.995 62.300 -0.080 0.000 1.110 34 V CB -1.261 30.528 31.823 -0.056 0.000 0.685 34 V HN 0.686 nan 8.190 nan 0.000 0.481 35 A N -0.626 122.139 122.820 -0.091 0.000 1.968 35 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 35 A C 1.888 179.445 177.584 -0.046 0.000 1.169 35 A CA 1.372 53.371 52.037 -0.063 0.000 0.638 35 A CB -0.364 18.594 19.000 -0.069 0.000 0.812 35 A HN 0.703 nan 8.150 nan 0.000 0.446 36 E N -0.330 119.840 120.200 -0.050 0.000 2.403 36 E HA 0.198 4.548 4.350 -0.000 0.000 0.187 36 E C -0.730 175.857 176.600 -0.021 0.000 1.073 36 E CA -0.239 56.142 56.400 -0.031 0.000 0.888 36 E CB -0.072 29.613 29.700 -0.026 0.000 1.035 36 E HN 0.502 nan 8.360 nan 0.000 0.471 37 L N 2.865 124.075 121.223 -0.021 0.000 2.295 37 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 37 L C -2.026 174.839 176.870 -0.009 0.000 1.035 37 L CA -2.278 52.555 54.840 -0.013 0.000 0.806 37 L CB 0.980 43.034 42.059 -0.009 0.000 1.214 37 L HN -0.135 nan 8.230 nan 0.000 0.426 38 P HA 0.139 nan 4.420 nan 0.000 0.270 38 P C -2.321 174.979 177.300 0.000 0.000 1.242 38 P CA -1.356 61.742 63.100 -0.003 0.000 0.768 38 P CB 0.746 32.444 31.700 -0.002 0.000 0.820 39 P HA -0.245 nan 4.420 nan 0.000 0.221 39 P C 0.961 178.263 177.300 0.005 0.000 1.151 39 P CA 1.767 64.867 63.100 0.001 0.000 0.843 39 P CB -0.065 31.635 31.700 -0.001 0.000 0.778 40 E N -0.754 119.449 120.200 0.006 0.000 2.478 40 E HA 0.015 4.364 4.350 -0.000 0.000 0.194 40 E C 0.730 177.339 176.600 0.016 0.000 1.045 40 E CA -0.001 56.404 56.400 0.009 0.000 0.868 40 E CB -1.265 28.439 29.700 0.007 0.000 0.885 40 E HN 0.312 nan 8.360 nan 0.000 0.505 41 I N -0.088 120.493 120.570 0.018 0.000 2.588 41 I HA 0.113 4.283 4.170 -0.000 0.000 0.283 41 I C 0.403 176.547 176.117 0.044 0.000 1.119 41 I CA -1.057 60.261 61.300 0.030 0.000 1.419 41 I CB 0.444 38.459 38.000 0.025 0.000 1.394 41 I HN -0.040 nan 8.210 nan 0.000 0.562 42 E N 5.158 125.398 120.200 0.066 0.000 2.415 42 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 42 E C -0.796 175.866 176.600 0.102 0.000 1.016 42 E CA -0.015 56.430 56.400 0.074 0.000 0.924 42 E CB 0.435 30.187 29.700 0.087 0.000 0.961 42 E HN 0.726 nan 8.360 nan 0.000 0.459 43 Q N 4.068 123.908 119.800 0.066 0.000 2.307 43 Q HA 0.341 4.681 4.340 -0.000 0.000 0.262 43 Q C -0.875 175.158 176.000 0.056 0.000 0.961 43 Q CA -0.639 55.207 55.803 0.071 0.000 0.882 43 Q CB 1.609 30.371 28.738 0.041 0.000 1.264 43 Q HN 0.443 nan 8.270 nan 0.000 0.446 44 R N 1.425 121.975 120.500 0.083 0.000 2.360 44 R HA 0.307 4.647 4.340 -0.000 0.000 0.318 44 R C -0.506 175.819 176.300 0.042 0.000 0.950 44 R CA -0.401 55.722 56.100 0.039 0.000 0.837 44 R CB 1.895 32.204 30.300 0.015 0.000 1.165 44 R HN 0.445 nan 8.270 nan 0.000 0.458 45 S N 2.445 118.155 115.700 0.017 0.000 2.576 45 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 45 S C 1.159 175.764 174.600 0.007 0.000 1.339 45 S CA -0.446 57.761 58.200 0.012 0.000 1.039 45 S CB 0.532 63.733 63.200 0.001 0.000 0.902 45 S HN 0.601 nan 8.310 nan 0.000 0.516 46 L N 3.711 124.936 121.223 0.003 0.000 2.529 46 L HA 0.290 4.630 4.340 -0.000 0.000 0.223 46 L C 1.324 178.181 176.870 -0.021 0.000 1.113 46 L CA 0.264 55.098 54.840 -0.010 0.000 0.861 46 L CB -0.683 41.366 42.059 -0.017 0.000 1.012 46 L HN 0.935 nan 8.230 nan 0.000 0.461 47 N N 0.561 119.252 118.700 -0.016 0.000 2.725 47 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 47 N C 0.853 176.346 175.510 -0.029 0.000 1.103 47 N CA 0.193 53.232 53.050 -0.019 0.000 0.707 47 N CB -0.540 37.938 38.487 -0.015 0.000 1.043 47 N HN 0.581 nan 8.380 nan 0.000 0.553 48 G N -2.038 106.741 108.800 -0.035 0.000 2.137 48 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 48 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 48 G C 0.083 174.937 174.900 -0.076 0.000 1.002 48 G CA 0.563 45.634 45.100 -0.050 0.000 0.702 48 G HN 0.924 nan 8.290 nan 0.000 0.515 49 A N -0.497 122.271 122.820 -0.087 0.000 2.282 49 A HA 0.835 5.154 4.320 -0.000 0.000 0.319 49 A C 0.457 177.913 177.584 -0.213 0.000 1.121 49 A CA -0.666 51.283 52.037 -0.145 0.000 0.836 49 A CB 0.732 19.661 19.000 -0.119 0.000 1.146 49 A HN 0.731 nan 8.150 nan 0.000 0.494 50 I N 1.603 121.929 120.570 -0.408 0.000 2.396 50 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 50 I C -0.099 175.742 176.117 -0.460 0.000 1.056 50 I CA 0.102 61.142 61.300 -0.434 0.000 1.365 50 I CB 0.642 38.289 38.000 -0.588 0.000 1.407 50 I HN 0.488 nan 8.210 nan 0.000 0.509 51 L N 6.618 127.749 121.223 -0.153 0.000 2.292 51 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 51 L C 0.049 176.941 176.870 0.037 0.000 1.065 51 L CA 0.241 55.038 54.840 -0.071 0.000 0.806 51 L CB 1.400 43.456 42.059 -0.006 0.000 1.175 51 L HN 0.709 nan 8.230 nan 0.000 0.431 52 S N 5.612 121.346 115.700 0.056 0.000 2.618 52 S HA 0.689 5.159 4.470 -0.000 0.000 0.277 52 S C -2.782 171.873 174.600 0.091 0.000 1.138 52 S CA -1.393 56.917 58.200 0.183 0.000 0.844 52 S CB 2.369 65.788 63.200 0.365 0.000 1.127 52 S HN 0.328 nan 8.310 nan 0.000 0.474 53 P HA 0.262 nan 4.420 nan 0.000 0.272 53 P C -0.119 177.190 177.300 0.015 0.000 1.230 53 P CA 0.037 63.169 63.100 0.054 0.000 0.788 53 P CB 0.175 31.915 31.700 0.066 0.000 0.949 54 G N 1.444 110.229 108.800 -0.024 0.000 2.484 54 G HA2 0.161 4.121 3.960 -0.000 0.000 0.235 54 G HA3 0.161 4.121 3.960 -0.000 0.000 0.235 54 G C -0.588 174.338 174.900 0.043 0.000 1.282 54 G CA -0.245 44.800 45.100 -0.092 0.000 0.857 54 G HN 0.226 nan 8.290 nan 0.000 0.571 55 F N 0.037 120.037 119.950 0.083 0.000 2.429 55 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 55 F C 0.943 176.781 175.800 0.063 0.000 1.109 55 F CA -0.960 57.080 58.000 0.067 0.000 1.232 55 F CB 0.840 39.871 39.000 0.051 0.000 1.157 55 F HN 0.134 nan 8.300 nan 0.000 0.564 56 I N 2.607 123.334 120.570 0.261 0.000 2.382 56 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 56 I C -0.723 175.477 176.117 0.138 0.000 1.007 56 I CA -0.627 60.770 61.300 0.163 0.000 1.142 56 I CB 1.363 39.429 38.000 0.110 0.000 1.289 56 I HN 0.361 nan 8.210 nan 0.000 0.453 57 D N 6.046 126.535 120.400 0.147 0.000 2.412 57 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 57 D C 0.860 177.234 176.300 0.123 0.000 1.093 57 D CA -0.393 53.682 54.000 0.124 0.000 0.850 57 D CB 1.771 42.638 40.800 0.112 0.000 1.046 57 D HN 0.377 nan 8.370 nan 0.000 0.507 58 V N 1.855 121.820 119.914 0.085 0.000 3.573 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.270 58 V C 0.390 176.551 176.094 0.111 0.000 1.221 58 V CA 0.258 62.570 62.300 0.020 0.000 1.163 58 V CB -0.892 30.859 31.823 -0.119 0.000 0.847 58 V HN 0.538 nan 8.190 nan 0.000 0.468 59 Q N 0.652 120.562 119.800 0.182 0.000 2.526 59 Q HA 0.621 4.961 4.340 -0.000 0.000 0.238 59 Q C -1.947 174.139 176.000 0.143 0.000 0.866 59 Q CA -0.544 55.412 55.803 0.256 0.000 0.801 59 Q CB 1.860 30.767 28.738 0.280 0.000 1.380 59 Q HN 0.448 nan 8.270 nan 0.000 0.446 60 L N 4.064 125.358 121.223 0.119 0.000 2.516 60 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 60 L C -0.765 176.121 176.870 0.027 0.000 0.957 60 L CA -0.087 54.774 54.840 0.035 0.000 0.860 60 L CB 1.802 43.856 42.059 -0.007 0.000 1.265 60 L HN 0.677 nan 8.230 nan 0.000 0.403 61 N N 2.978 121.670 118.700 -0.013 0.000 2.368 61 N HA 0.325 5.065 4.740 -0.000 0.000 0.176 61 N C 0.475 175.992 175.510 0.011 0.000 1.021 61 N CA 0.866 53.928 53.050 0.021 0.000 0.888 61 N CB 0.902 39.377 38.487 -0.021 0.000 0.995 61 N HN 0.708 nan 8.380 nan 0.000 0.437 62 G N -0.278 108.466 108.800 -0.094 0.000 2.368 62 G HA2 0.466 4.426 3.960 -0.000 0.000 0.293 62 G HA3 0.466 4.426 3.960 -0.000 0.000 0.293 62 G C -1.416 173.351 174.900 -0.220 0.000 1.467 62 G CA -0.324 44.695 45.100 -0.134 0.000 0.804 62 G HN 0.354 nan 8.290 nan 0.000 0.535 63 C N -2.781 116.386 119.300 -0.221 0.000 3.167 63 C HA 0.817 5.277 4.460 -0.000 0.000 0.348 63 C C 1.326 176.205 174.990 -0.186 0.000 1.394 63 C CA 0.225 59.105 59.018 -0.231 0.000 1.204 63 C CB 1.088 28.691 27.740 -0.229 0.000 1.467 63 C HN 2.962 nan 8.230 nan 0.000 0.446 64 G N -0.026 108.677 108.800 -0.162 0.000 2.233 64 G HA2 0.292 4.252 3.960 -0.000 0.000 0.270 64 G HA3 0.292 4.252 3.960 -0.000 0.000 0.270 64 G C 1.803 176.641 174.900 -0.103 0.000 1.011 64 G CA 1.785 46.815 45.100 -0.116 0.000 0.762 64 G HN 3.345 nan 8.290 nan 0.000 0.511 65 G N -3.212 105.504 108.800 -0.141 0.000 2.195 65 G HA2 0.062 4.022 3.960 -0.000 0.000 0.246 65 G HA3 0.062 4.022 3.960 -0.000 0.000 0.246 65 G C 0.974 175.815 174.900 -0.099 0.000 0.984 65 G CA 1.457 46.487 45.100 -0.117 0.000 0.633 65 G HN 2.312 nan 8.290 nan 0.000 0.525 66 V N -3.595 116.261 119.914 -0.096 0.000 3.181 66 V HA 0.947 5.067 4.120 -0.000 0.000 0.314 66 V C -0.384 175.676 176.094 -0.057 0.000 1.173 66 V CA -1.016 61.255 62.300 -0.048 0.000 1.052 66 V CB 1.899 33.720 31.823 -0.003 0.000 1.123 66 V HN 0.361 nan 8.190 nan 0.000 0.454 67 Q N 0.215 120.026 119.800 0.019 0.000 2.309 67 Q HA 0.426 4.766 4.340 -0.000 0.000 0.273 67 Q C -1.793 174.296 176.000 0.148 0.000 1.040 67 Q CA -0.452 55.392 55.803 0.068 0.000 0.834 67 Q CB 2.965 31.768 28.738 0.108 0.000 1.345 67 Q HN 0.833 nan 8.270 nan 0.000 0.414 68 F N 3.030 122.984 119.950 0.007 0.000 2.733 68 F HA 0.298 4.825 4.527 -0.000 0.000 0.344 68 F C -0.725 175.081 175.800 0.010 0.000 1.179 68 F CA 0.155 58.158 58.000 0.006 0.000 1.316 68 F CB -0.260 38.744 39.000 0.007 0.000 1.577 68 F HN 0.493 nan 8.300 nan 0.000 0.591 69 N N 0.161 118.831 118.700 -0.051 0.000 3.020 69 N HA 0.355 5.095 4.740 -0.000 0.000 0.248 69 N C -0.443 174.960 175.510 -0.180 0.000 1.480 69 N CA -0.449 52.533 53.050 -0.113 0.000 0.874 69 N CB 1.217 39.750 38.487 0.077 0.000 1.433 69 N HN 0.067 nan 8.380 nan 0.000 0.530 70 D N -1.420 118.809 120.400 -0.285 0.000 4.473 70 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 70 D C -0.035 176.144 176.300 -0.203 0.000 0.853 70 D CA 2.516 56.352 54.000 -0.272 0.000 1.930 70 D CB -1.189 39.471 40.800 -0.233 0.000 1.102 70 D HN 0.694 nan 8.370 nan 0.000 0.417 71 T N -2.041 112.422 114.554 -0.151 0.000 2.899 71 T HA 0.677 5.027 4.350 -0.000 0.000 0.284 71 T C 1.165 175.778 174.700 -0.145 0.000 1.004 71 T CA 0.039 62.066 62.100 -0.122 0.000 1.043 71 T CB 1.739 70.562 68.868 -0.075 0.000 1.013 71 T HN 0.464 nan 8.240 nan 0.000 0.518 72 A N 0.770 123.520 122.820 -0.116 0.000 2.014 72 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 72 A C 2.029 179.560 177.584 -0.088 0.000 1.163 72 A CA 0.949 52.917 52.037 -0.114 0.000 0.652 72 A CB -0.787 18.163 19.000 -0.083 0.000 0.808 72 A HN 0.890 nan 8.150 nan 0.000 0.449 73 E N 0.235 120.396 120.200 -0.065 0.000 2.152 73 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 73 E C 2.084 178.664 176.600 -0.034 0.000 0.983 73 E CA 1.169 57.547 56.400 -0.036 0.000 0.818 73 E CB -0.381 29.305 29.700 -0.022 0.000 0.758 73 E HN 0.566 nan 8.360 nan 0.000 0.467 74 A N 0.609 123.392 122.820 -0.061 0.000 1.898 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 74 A C 1.259 178.786 177.584 -0.095 0.000 1.183 74 A CA 0.282 52.290 52.037 -0.049 0.000 0.622 74 A CB -0.135 18.834 19.000 -0.052 0.000 0.824 74 A HN 0.093 nan 8.150 nan 0.000 0.444 75 V N 2.643 122.396 119.914 -0.268 0.000 2.324 75 V HA 0.290 4.410 4.120 -0.000 0.000 0.244 75 V C 0.263 176.271 176.094 -0.144 0.000 1.144 75 V CA 0.607 62.570 62.300 -0.561 0.000 1.158 75 V CB -1.410 30.023 31.823 -0.650 0.000 1.254 75 V HN 0.629 nan 8.190 nan 0.000 0.492 76 S N 2.094 117.882 115.700 0.147 0.000 2.638 76 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 76 S C 0.689 175.480 174.600 0.319 0.000 1.157 76 S CA -0.188 58.138 58.200 0.210 0.000 0.826 76 S CB 1.788 65.059 63.200 0.117 0.000 1.139 76 S HN 0.476 nan 8.310 nan 0.000 0.474 77 V N -0.630 119.437 119.914 0.255 0.000 2.490 77 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 77 V C 2.275 178.527 176.094 0.264 0.000 1.061 77 V CA 2.150 64.626 62.300 0.294 0.000 1.064 77 V CB -1.726 30.259 31.823 0.270 0.000 0.670 77 V HN 1.037 nan 8.190 nan 0.000 0.461 78 E N 0.897 121.211 120.200 0.189 0.000 2.106 78 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 78 E C 2.076 178.751 176.600 0.125 0.000 0.984 78 E CA 1.824 58.310 56.400 0.144 0.000 0.806 78 E CB -1.041 28.721 29.700 0.103 0.000 0.750 78 E HN 0.494 nan 8.360 nan 0.000 0.458 79 T N 0.894 115.537 114.554 0.148 0.000 2.720 79 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 79 T C 1.549 176.302 174.700 0.088 0.000 1.037 79 T CA 1.213 63.396 62.100 0.138 0.000 1.144 79 T CB -0.210 68.806 68.868 0.247 0.000 0.864 79 T HN 0.039 nan 8.240 nan 0.000 0.444 80 L N 1.211 122.476 121.223 0.069 0.000 2.131 80 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 80 L C 2.338 179.244 176.870 0.061 0.000 1.092 80 L CA 1.548 56.343 54.840 -0.074 0.000 0.759 80 L CB -0.848 40.974 42.059 -0.395 0.000 0.903 80 L HN 0.392 nan 8.230 nan 0.000 0.435 81 E N -0.821 119.456 120.200 0.128 0.000 2.072 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 81 E C 2.315 178.923 176.600 0.013 0.000 0.982 81 E CA 0.956 57.393 56.400 0.062 0.000 0.803 81 E CB -0.058 29.669 29.700 0.046 0.000 0.755 81 E HN 0.446 nan 8.360 nan 0.000 0.453 82 I N 0.855 121.435 120.570 0.016 0.000 2.252 82 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 82 I C 2.520 178.603 176.117 -0.057 0.000 1.102 82 I CA 1.015 62.306 61.300 -0.014 0.000 1.385 82 I CB -0.167 37.830 38.000 -0.005 0.000 1.064 82 I HN 0.119 nan 8.210 nan 0.000 0.414 83 M N -0.121 119.428 119.600 -0.085 0.000 2.117 83 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 83 M C 2.412 178.561 176.300 -0.253 0.000 1.065 83 M CA 1.783 56.953 55.300 -0.217 0.000 1.114 83 M CB -0.422 31.990 32.600 -0.313 0.000 1.361 83 M HN 0.191 nan 8.290 nan 0.000 0.408 84 Q N 1.027 120.774 119.800 -0.087 0.000 2.050 84 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 84 Q C 1.833 177.822 176.000 -0.018 0.000 0.980 84 Q CA 1.717 57.537 55.803 0.029 0.000 0.840 84 Q CB -0.075 28.754 28.738 0.152 0.000 0.898 84 Q HN 0.141 nan 8.270 nan 0.000 0.424 85 K N 0.013 120.397 120.400 -0.027 0.000 2.209 85 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 85 K C 1.878 178.456 176.600 -0.036 0.000 1.048 85 K CA 1.101 57.374 56.287 -0.023 0.000 0.940 85 K CB -0.528 31.960 32.500 -0.020 0.000 0.729 85 K HN 0.356 nan 8.250 nan 0.000 0.451 86 A N 1.956 124.735 122.820 -0.067 0.000 1.854 86 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 86 A C 1.934 179.477 177.584 -0.069 0.000 1.192 86 A CA 1.313 53.305 52.037 -0.074 0.000 0.611 86 A CB -0.433 18.501 19.000 -0.110 0.000 0.832 86 A HN 0.247 nan 8.150 nan 0.000 0.442 87 N N 0.330 118.967 118.700 -0.105 0.000 2.061 87 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 87 N C 1.573 177.080 175.510 -0.004 0.000 1.030 87 N CA 1.761 54.769 53.050 -0.070 0.000 0.856 87 N CB -0.565 37.857 38.487 -0.109 0.000 1.023 87 N HN 0.668 nan 8.380 nan 0.000 0.424 88 E N 0.788 120.987 120.200 -0.002 0.000 2.130 88 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 88 E C 1.564 178.172 176.600 0.014 0.000 0.998 88 E CA 1.052 57.459 56.400 0.011 0.000 0.806 88 E CB -0.050 29.657 29.700 0.011 0.000 0.738 88 E HN 0.419 nan 8.360 nan 0.000 0.459 89 K N 0.018 120.424 120.400 0.011 0.000 2.442 89 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 89 K C 1.273 177.899 176.600 0.043 0.000 1.042 89 K CA 0.557 56.857 56.287 0.021 0.000 0.958 89 K CB 0.216 32.722 32.500 0.011 0.000 0.766 89 K HN -0.096 nan 8.250 nan 0.000 0.474 90 S N -0.394 115.337 115.700 0.052 0.000 2.602 90 S HA 0.174 4.644 4.470 -0.000 0.000 0.240 90 S C 0.827 175.533 174.600 0.176 0.000 0.992 90 S CA 0.296 58.557 58.200 0.101 0.000 0.971 90 S CB 1.075 64.323 63.200 0.079 0.000 0.855 90 S HN 0.559 nan 8.310 nan 0.000 0.481 91 G N 1.086 109.927 108.800 0.069 0.000 2.162 91 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 91 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 91 G C 0.285 175.105 174.900 -0.134 0.000 0.976 91 G CA 0.255 45.284 45.100 -0.118 0.000 0.655 91 G HN 0.643 nan 8.290 nan 0.000 0.533 92 C N 2.341 121.704 119.300 0.105 0.000 2.225 92 C HA 0.719 5.179 4.460 -0.000 0.000 0.328 92 C C 2.039 177.087 174.990 0.095 0.000 1.187 92 C CA 0.727 59.846 59.018 0.167 0.000 1.665 92 C CB -0.282 27.567 27.740 0.182 0.000 2.253 92 C HN 0.741 nan 8.230 nan 0.000 0.497 93 T N 1.987 116.591 114.554 0.083 0.000 3.057 93 T HA 0.206 4.556 4.350 -0.000 0.000 0.254 93 T C 0.269 175.046 174.700 0.128 0.000 1.094 93 T CA 0.295 62.444 62.100 0.081 0.000 1.088 93 T CB -0.245 68.647 68.868 0.040 0.000 0.934 93 T HN 0.731 nan 8.240 nan 0.000 0.497 94 N N 0.681 119.474 118.700 0.154 0.000 2.242 94 N HA 0.635 5.375 4.740 -0.000 0.000 0.292 94 N C -1.560 174.082 175.510 0.221 0.000 1.125 94 N CA -1.003 52.132 53.050 0.141 0.000 0.783 94 N CB 1.948 40.473 38.487 0.063 0.000 1.558 94 N HN 0.480 nan 8.380 nan 0.000 0.472 95 Y N -1.267 119.019 120.300 -0.024 0.000 2.750 95 Y HA 0.699 5.249 4.550 0.000 0.000 0.335 95 Y C -2.345 173.508 175.900 -0.077 0.000 1.252 95 Y CA -1.307 56.768 58.100 -0.041 0.000 1.064 95 Y CB 0.745 39.175 38.460 -0.050 0.000 1.321 95 Y HN 0.269 nan 8.280 nan 0.000 0.451 96 L N 4.136 125.366 121.223 0.011 0.000 2.324 96 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 96 L C -2.575 174.333 176.870 0.064 0.000 1.012 96 L CA -2.657 52.127 54.840 -0.093 0.000 0.859 96 L CB 1.306 43.365 42.059 -0.001 0.000 1.224 96 L HN 0.452 nan 8.230 nan 0.000 0.429 97 P HA 0.043 nan 4.420 nan 0.000 0.263 97 P C -0.599 176.733 177.300 0.055 0.000 1.195 97 P CA 0.007 63.102 63.100 -0.007 0.000 0.762 97 P CB 0.388 31.761 31.700 -0.546 0.000 0.799 98 T N 4.840 119.461 114.554 0.112 0.000 2.756 98 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 98 T C -0.056 174.695 174.700 0.084 0.000 0.985 98 T CA -0.371 61.739 62.100 0.016 0.000 0.955 98 T CB 0.415 69.201 68.868 -0.136 0.000 0.930 98 T HN 0.213 nan 8.240 nan 0.000 0.451 99 L N 6.333 127.600 121.223 0.073 0.000 2.265 99 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 99 L C -0.247 176.586 176.870 -0.063 0.000 1.033 99 L CA -0.887 53.974 54.840 0.036 0.000 0.814 99 L CB 0.182 42.262 42.059 0.034 0.000 1.203 99 L HN 0.687 nan 8.230 nan 0.000 0.423 100 I N 1.977 122.501 120.570 -0.076 0.000 2.577 100 I HA 0.461 4.631 4.170 -0.000 0.000 0.300 100 I C 0.654 176.666 176.117 -0.175 0.000 0.990 100 I CA -0.377 60.850 61.300 -0.121 0.000 1.283 100 I CB 1.421 39.279 38.000 -0.237 0.000 1.411 100 I HN 0.863 nan 8.210 nan 0.000 0.515 101 T N 2.556 117.069 114.554 -0.068 0.000 2.367 101 T HA 0.009 4.359 4.350 -0.000 0.000 0.207 101 T C 0.061 174.651 174.700 -0.184 0.000 1.065 101 T CA 0.872 62.934 62.100 -0.063 0.000 1.252 101 T CB -0.763 68.183 68.868 0.130 0.000 1.023 101 T HN 1.094 nan 8.240 nan 0.000 0.462 102 T N 2.031 116.355 114.554 -0.384 0.000 2.626 102 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 102 T C -0.082 174.019 174.700 -0.998 0.000 1.181 102 T CA -0.142 61.421 62.100 -0.895 0.000 1.053 102 T CB 0.972 69.455 68.868 -0.643 0.000 1.566 102 T HN 1.246 nan 8.240 nan 0.000 0.486 103 S N 0.921 115.913 115.700 -1.180 0.000 2.593 103 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 103 S C 0.627 175.046 174.600 -0.302 0.000 1.334 103 S CA -0.203 57.648 58.200 -0.583 0.000 1.015 103 S CB 0.366 63.340 63.200 -0.377 0.000 0.912 103 S HN 0.671 nan 8.310 nan 0.000 0.541 104 D N 1.423 121.726 120.400 -0.162 0.000 2.182 104 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 104 D C 1.642 177.843 176.300 -0.165 0.000 0.986 104 D CA 1.413 55.331 54.000 -0.136 0.000 0.847 104 D CB -0.323 40.417 40.800 -0.100 0.000 0.942 104 D HN 0.691 nan 8.370 nan 0.000 0.467 105 E N 0.857 120.965 120.200 -0.154 0.000 2.038 105 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 105 E C 2.036 178.547 176.600 -0.148 0.000 1.000 105 E CA 0.216 56.532 56.400 -0.139 0.000 0.803 105 E CB -0.414 29.219 29.700 -0.110 0.000 0.750 105 E HN 0.141 nan 8.360 nan 0.000 0.448 106 L N 0.120 121.227 121.223 -0.194 0.000 2.141 106 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 106 L C 1.972 178.736 176.870 -0.177 0.000 1.094 106 L CA 1.597 56.312 54.840 -0.208 0.000 0.763 106 L CB -0.522 41.366 42.059 -0.285 0.000 0.908 106 L HN 0.318 nan 8.230 nan 0.000 0.437 107 M N -0.397 119.104 119.600 -0.164 0.000 2.067 107 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 107 M C 2.162 178.467 176.300 0.008 0.000 1.069 107 M CA 1.875 57.123 55.300 -0.087 0.000 1.117 107 M CB -0.299 32.251 32.600 -0.082 0.000 1.334 107 M HN 0.110 nan 8.290 nan 0.000 0.407 108 K N -0.155 120.232 120.400 -0.022 0.000 2.097 108 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 108 K C 2.054 178.693 176.600 0.065 0.000 1.049 108 K CA 1.327 57.643 56.287 0.048 0.000 0.933 108 K CB -0.209 32.195 32.500 -0.160 0.000 0.717 108 K HN 0.402 nan 8.250 nan 0.000 0.442 109 Q N 0.109 119.901 119.800 -0.013 0.000 2.079 109 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 109 Q C 2.079 178.090 176.000 0.017 0.000 0.974 109 Q CA 1.632 57.428 55.803 -0.013 0.000 0.840 109 Q CB -0.153 28.542 28.738 -0.071 0.000 0.898 109 Q HN 0.402 nan 8.270 nan 0.000 0.430 110 G N 0.212 109.008 108.800 -0.007 0.000 2.446 110 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 110 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 110 G C 1.434 176.437 174.900 0.172 0.000 1.168 110 G CA 1.090 46.234 45.100 0.073 0.000 0.771 110 G HN 0.300 nan 8.290 nan 0.000 0.551 111 V N 0.822 120.821 119.914 0.142 0.000 2.282 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 111 V C 2.987 179.152 176.094 0.118 0.000 1.057 111 V CA 2.307 64.684 62.300 0.129 0.000 1.032 111 V CB -0.502 31.418 31.823 0.161 0.000 0.645 111 V HN 0.352 nan 8.190 nan 0.000 0.447 112 R N -0.591 119.984 120.500 0.124 0.000 2.081 112 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 112 R C 2.234 178.603 176.300 0.114 0.000 1.131 112 R CA 1.503 57.665 56.100 0.104 0.000 0.960 112 R CB -0.625 29.729 30.300 0.090 0.000 0.856 112 R HN 0.419 nan 8.270 nan 0.000 0.436 113 V N 1.266 121.267 119.914 0.145 0.000 2.343 113 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 113 V C 2.310 178.529 176.094 0.208 0.000 1.051 113 V CA 1.758 64.174 62.300 0.194 0.000 1.036 113 V CB -0.371 31.613 31.823 0.268 0.000 0.654 113 V HN 0.262 nan 8.190 nan 0.000 0.451 114 M N 0.094 119.805 119.600 0.185 0.000 2.080 114 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 114 M C 2.258 178.634 176.300 0.127 0.000 1.068 114 M CA 1.921 57.283 55.300 0.103 0.000 1.109 114 M CB -0.625 32.004 32.600 0.048 0.000 1.342 114 M HN 0.118 nan 8.290 nan 0.000 0.405 115 R N -0.437 120.121 120.500 0.097 0.000 2.105 115 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 115 R C 2.239 178.586 176.300 0.080 0.000 1.135 115 R CA 2.056 58.198 56.100 0.070 0.000 0.967 115 R CB -0.378 29.951 30.300 0.049 0.000 0.861 115 R HN 0.653 nan 8.270 nan 0.000 0.442 116 E N -0.731 119.530 120.200 0.102 0.000 2.047 116 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 116 E C 1.779 178.437 176.600 0.097 0.000 0.987 116 E CA 1.296 57.748 56.400 0.086 0.000 0.799 116 E CB -0.277 29.483 29.700 0.100 0.000 0.752 116 E HN 0.424 nan 8.360 nan 0.000 0.449 117 Y N 0.890 121.215 120.300 0.042 0.000 2.128 117 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 117 Y C 1.953 177.871 175.900 0.031 0.000 1.154 117 Y CA 1.354 59.493 58.100 0.064 0.000 1.149 117 Y CB -0.202 38.286 38.460 0.046 0.000 0.976 117 Y HN 0.105 nan 8.280 nan 0.000 0.505 118 L N 0.251 121.580 121.223 0.176 0.000 2.187 118 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 118 L C 2.429 179.262 176.870 -0.062 0.000 1.100 118 L CA 1.906 56.783 54.840 0.062 0.000 0.765 118 L CB -2.137 39.964 42.059 0.071 0.000 0.904 118 L HN 0.469 nan 8.230 nan 0.000 0.437 119 A N -1.368 121.411 122.820 -0.068 0.000 2.238 119 A HA -0.097 4.223 4.320 -0.000 0.000 0.208 119 A C 2.308 179.789 177.584 -0.172 0.000 1.177 119 A CA 0.941 52.923 52.037 -0.092 0.000 0.804 119 A CB -0.126 18.842 19.000 -0.054 0.000 0.823 119 A HN 0.420 nan 8.150 nan 0.000 0.482 120 K N -1.481 118.740 120.400 -0.299 0.000 2.493 120 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 120 K C -0.526 175.647 176.600 -0.711 0.000 1.355 120 K CA -0.050 55.938 56.287 -0.499 0.000 0.953 120 K CB 0.496 32.641 32.500 -0.592 0.000 1.316 120 K HN 0.452 nan 8.250 nan 0.000 0.522 121 H N 2.791 121.584 119.070 -0.461 0.000 2.792 121 H HA 0.324 4.880 4.556 -0.000 0.000 0.298 121 H C -2.579 172.589 175.328 -0.267 0.000 1.042 121 H CA -2.070 53.714 56.048 -0.440 0.000 1.300 121 H CB 1.553 30.848 29.762 -0.778 0.000 1.431 121 H HN 0.231 nan 8.280 nan 0.000 0.496 122 P HA 0.051 nan 4.420 nan 0.000 0.282 122 P C -0.038 177.282 177.300 0.034 0.000 1.249 122 P CA -0.442 62.655 63.100 -0.006 0.000 0.806 122 P CB 1.177 32.863 31.700 -0.023 0.000 0.984 123 N N 0.349 119.069 118.700 0.034 0.000 2.725 123 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 123 N C 0.302 175.845 175.510 0.057 0.000 1.031 123 N CA 0.939 54.010 53.050 0.034 0.000 0.720 123 N CB -1.245 37.256 38.487 0.023 0.000 0.930 123 N HN 0.634 nan 8.380 nan 0.000 0.543 124 Q N -0.369 119.484 119.800 0.088 0.000 2.964 124 Q HA 0.562 4.902 4.340 -0.000 0.000 0.209 124 Q C -0.149 175.845 176.000 -0.010 0.000 1.114 124 Q CA -0.138 55.733 55.803 0.115 0.000 0.368 124 Q CB 0.136 29.006 28.738 0.220 0.000 5.277 124 Q HN 0.284 nan 8.270 nan 0.000 0.295 125 A N 1.757 124.510 122.820 -0.111 0.000 2.476 125 A HA 0.148 4.468 4.320 -0.000 0.000 0.275 125 A C 0.793 178.171 177.584 -0.344 0.000 1.133 125 A CA 0.200 51.781 52.037 -0.759 0.000 0.797 125 A CB -0.477 17.737 19.000 -1.309 0.000 1.081 125 A HN 0.530 nan 8.150 nan 0.000 0.510 126 L N 2.686 123.723 121.223 -0.310 0.000 2.093 126 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 126 L C 1.431 178.209 176.870 -0.153 0.000 1.085 126 L CA 1.166 55.909 54.840 -0.161 0.000 0.755 126 L CB -0.416 41.565 42.059 -0.130 0.000 0.904 126 L HN 0.848 nan 8.230 nan 0.000 0.435 127 G N -1.475 107.194 108.800 -0.219 0.000 2.356 127 G HA2 0.312 4.272 3.960 -0.000 0.000 0.294 127 G HA3 0.312 4.272 3.960 -0.000 0.000 0.294 127 G C -1.544 173.261 174.900 -0.160 0.000 1.423 127 G CA -0.895 44.111 45.100 -0.157 0.000 0.806 127 G HN -0.150 nan 8.290 nan 0.000 0.527 128 L N 0.774 121.945 121.223 -0.086 0.000 2.439 128 L HA 0.392 4.732 4.340 -0.000 0.000 0.269 128 L C -0.100 176.796 176.870 0.043 0.000 1.179 128 L CA -0.663 54.165 54.840 -0.019 0.000 0.828 128 L CB 1.035 43.114 42.059 0.034 0.000 1.106 128 L HN 0.687 nan 8.230 nan 0.000 0.467 129 H N 4.017 123.063 119.070 -0.042 0.000 2.887 129 H HA 0.351 4.907 4.556 -0.000 0.000 0.300 129 H C -1.267 174.060 175.328 -0.001 0.000 1.038 129 H CA -1.050 54.976 56.048 -0.037 0.000 1.352 129 H CB 0.683 30.424 29.762 -0.036 0.000 1.473 129 H HN 0.224 nan 8.280 nan 0.000 0.503 130 L N 4.556 125.920 121.223 0.235 0.000 2.295 130 L HA 0.233 4.573 4.340 -0.000 0.000 0.288 130 L C 0.807 177.696 176.870 0.032 0.000 1.079 130 L CA 0.176 55.042 54.840 0.045 0.000 0.830 130 L CB 0.591 42.631 42.059 -0.032 0.000 1.200 130 L HN 0.623 nan 8.230 nan 0.000 0.438 131 E N 3.253 123.395 120.200 -0.097 0.000 1.993 131 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 131 E C 0.277 176.882 176.600 0.009 0.000 1.008 131 E CA 0.065 56.452 56.400 -0.022 0.000 0.814 131 E CB 0.397 30.061 29.700 -0.062 0.000 1.098 131 E HN 0.768 nan 8.360 nan 0.000 0.407 132 G N 4.744 113.513 108.800 -0.053 0.000 2.498 132 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.651 132 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.651 132 G C -2.484 172.181 174.900 -0.392 0.000 1.284 132 G CA -0.380 44.650 45.100 -0.118 0.000 0.950 132 G HN 0.446 nan 8.290 nan 0.000 0.511 133 P HA 0.202 nan 4.420 nan 0.000 0.262 133 P C 0.019 177.309 177.300 -0.017 0.000 1.304 133 P CA 0.180 63.173 63.100 -0.180 0.000 0.859 133 P CB 0.149 31.787 31.700 -0.104 0.000 1.310 134 W N 1.816 123.153 121.300 0.062 0.000 1.395 134 W HA 0.323 4.983 4.660 -0.000 0.000 0.451 134 W C 0.250 176.796 176.519 0.046 0.000 0.619 134 W CA -0.401 56.975 57.345 0.052 0.000 2.212 134 W CB -1.186 28.305 29.460 0.051 0.000 1.537 134 W HN -0.076 nan 8.180 nan 0.000 0.275 135 L N 1.264 122.600 121.223 0.188 0.000 2.298 135 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 135 L C 0.613 177.543 176.870 0.100 0.000 1.010 135 L CA -1.083 53.827 54.840 0.117 0.000 0.812 135 L CB 0.963 43.030 42.059 0.012 0.000 1.331 135 L HN -0.111 nan 8.230 nan 0.000 0.450 136 N N 0.660 119.410 118.700 0.083 0.000 2.422 136 N HA 0.246 4.986 4.740 -0.000 0.000 0.266 136 N C 0.707 176.250 175.510 0.055 0.000 1.007 136 N CA -0.131 52.957 53.050 0.063 0.000 0.941 136 N CB 1.573 40.090 38.487 0.051 0.000 1.115 136 N HN 0.597 nan 8.380 nan 0.000 0.492 137 L N 3.119 124.371 121.223 0.048 0.000 2.089 137 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 137 L C 2.015 178.911 176.870 0.044 0.000 1.079 137 L CA 1.073 55.940 54.840 0.044 0.000 0.758 137 L CB -0.137 41.944 42.059 0.037 0.000 0.891 137 L HN 0.420 nan 8.230 nan 0.000 0.433 138 V N -0.984 118.951 119.914 0.035 0.000 2.720 138 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 138 V C 1.356 177.472 176.094 0.036 0.000 1.082 138 V CA 1.419 63.734 62.300 0.026 0.000 1.101 138 V CB -0.370 31.455 31.823 0.004 0.000 0.693 138 V HN 0.338 nan 8.190 nan 0.000 0.479 139 K N 0.323 120.758 120.400 0.059 0.000 3.084 139 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 139 K C 1.161 177.887 176.600 0.211 0.000 1.137 139 K CA -0.113 56.228 56.287 0.090 0.000 1.010 139 K CB 0.600 33.130 32.500 0.052 0.000 0.806 139 K HN 0.576 nan 8.250 nan 0.000 0.460 140 K N -0.260 120.227 120.400 0.145 0.000 2.418 140 K HA 0.016 4.336 4.320 -0.000 0.000 0.195 140 K C 1.062 177.743 176.600 0.135 0.000 1.035 140 K CA 0.890 57.218 56.287 0.068 0.000 1.003 140 K CB 0.023 32.556 32.500 0.055 0.000 0.793 140 K HN 0.162 nan 8.250 nan 0.000 0.494 141 G N 1.027 109.978 108.800 0.250 0.000 2.591 141 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.298 141 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.298 141 G C 0.762 175.831 174.900 0.282 0.000 1.195 141 G CA 0.915 46.195 45.100 0.300 0.000 0.989 141 G HN 0.298 nan 8.290 nan 0.000 0.551 142 T N 0.822 115.604 114.554 0.380 0.000 3.107 142 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 142 T C 1.023 175.945 174.700 0.370 0.000 1.096 142 T CA 1.063 63.356 62.100 0.322 0.000 1.012 142 T CB -0.350 68.679 68.868 0.269 0.000 0.977 142 T HN 0.583 nan 8.240 nan 0.000 0.527 143 H N 2.362 121.531 119.070 0.165 0.000 2.948 143 H HA 0.189 4.745 4.556 -0.000 0.000 0.351 143 H C 0.664 176.032 175.328 0.066 0.000 1.079 143 H CA -0.086 56.023 56.048 0.102 0.000 1.407 143 H CB 0.189 29.953 29.762 0.004 0.000 1.373 143 H HN 0.119 nan 8.280 nan 0.000 0.605 144 N N 4.375 123.152 118.700 0.129 0.000 2.427 144 N HA -0.029 4.711 4.740 -0.000 0.000 0.269 144 N C -1.622 173.932 175.510 0.074 0.000 1.235 144 N CA -1.454 51.643 53.050 0.077 0.000 0.934 144 N CB 0.700 39.252 38.487 0.109 0.000 1.121 144 N HN 0.424 nan 8.380 nan 0.000 0.480 145 P HA -0.139 nan 4.420 nan 0.000 0.218 145 P C 0.454 177.730 177.300 -0.040 0.000 1.146 145 P CA 1.052 64.163 63.100 0.017 0.000 0.813 145 P CB 0.476 32.181 31.700 0.007 0.000 0.778 146 N N -0.906 117.703 118.700 -0.152 0.000 2.396 146 N HA -0.048 4.691 4.740 -0.000 0.000 0.180 146 N C 1.188 176.490 175.510 -0.347 0.000 1.028 146 N CA 0.875 53.745 53.050 -0.300 0.000 0.893 146 N CB -0.572 37.621 38.487 -0.489 0.000 0.967 146 N HN 0.223 nan 8.380 nan 0.000 0.440 147 F N 0.268 120.215 119.950 -0.005 0.000 2.746 147 F HA 0.207 4.734 4.527 -0.000 0.000 0.297 147 F C 0.732 176.542 175.800 0.018 0.000 1.113 147 F CA -0.418 57.578 58.000 -0.007 0.000 1.367 147 F CB -0.146 38.830 39.000 -0.040 0.000 1.111 147 F HN -0.321 nan 8.300 nan 0.000 0.590 148 V N 3.985 124.002 119.914 0.171 0.000 2.485 148 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 148 V C 0.238 176.415 176.094 0.138 0.000 1.022 148 V CA 0.127 62.509 62.300 0.137 0.000 1.067 148 V CB -0.321 31.558 31.823 0.094 0.000 0.967 148 V HN 0.350 nan 8.190 nan 0.000 0.479 149 R N 3.869 124.481 120.500 0.186 0.000 2.733 149 R HA 0.535 4.875 4.340 -0.000 0.000 0.272 149 R C -1.011 175.454 176.300 0.274 0.000 1.029 149 R CA -1.258 54.958 56.100 0.193 0.000 0.888 149 R CB 1.593 32.006 30.300 0.188 0.000 1.251 149 R HN 0.529 nan 8.270 nan 0.000 0.464 150 K N 1.239 121.744 120.400 0.175 0.000 2.258 150 K HA 0.304 4.624 4.320 -0.000 0.000 0.264 150 K C -2.169 174.464 176.600 0.055 0.000 1.007 150 K CA -1.355 54.989 56.287 0.094 0.000 0.941 150 K CB 0.775 33.286 32.500 0.018 0.000 0.966 150 K HN 0.381 nan 8.250 nan 0.000 0.480 151 P HA 0.107 nan 4.420 nan 0.000 0.282 151 P C -1.169 175.971 177.300 -0.267 0.000 1.262 151 P CA -0.149 62.508 63.100 -0.739 0.000 0.773 151 P CB 0.722 31.413 31.700 -1.683 0.000 0.879 152 D N 2.378 122.756 120.400 -0.036 0.000 2.249 152 D HA 0.246 4.886 4.640 -0.000 0.000 0.246 152 D C 1.492 177.781 176.300 -0.019 0.000 1.114 152 D CA -0.346 53.654 54.000 0.001 0.000 0.854 152 D CB 1.395 42.240 40.800 0.075 0.000 1.132 152 D HN 0.276 nan 8.370 nan 0.000 0.461 153 A N 2.986 125.782 122.820 -0.039 0.000 1.903 153 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 153 A C 2.049 179.651 177.584 0.029 0.000 1.191 153 A CA 2.461 54.482 52.037 -0.028 0.000 0.638 153 A CB -0.659 18.327 19.000 -0.023 0.000 0.823 153 A HN 0.627 nan 8.150 nan 0.000 0.451 154 A N -0.756 122.093 122.820 0.049 0.000 1.902 154 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 154 A C 2.225 179.896 177.584 0.146 0.000 1.181 154 A CA 1.512 53.597 52.037 0.080 0.000 0.623 154 A CB -0.547 18.486 19.000 0.054 0.000 0.818 154 A HN 0.573 nan 8.150 nan 0.000 0.443 155 L N -0.170 121.151 121.223 0.163 0.000 2.056 155 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 155 L C 2.450 179.539 176.870 0.365 0.000 1.078 155 L CA 1.452 56.454 54.840 0.271 0.000 0.749 155 L CB -0.313 41.941 42.059 0.324 0.000 0.901 155 L HN 0.279 nan 8.230 nan 0.000 0.433 156 V N 0.291 120.360 119.914 0.258 0.000 2.233 156 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 156 V C 2.235 178.438 176.094 0.182 0.000 1.050 156 V CA 2.231 64.655 62.300 0.207 0.000 1.010 156 V CB -0.683 31.132 31.823 -0.013 0.000 0.637 156 V HN 0.492 nan 8.190 nan 0.000 0.444 157 D N -0.583 119.900 120.400 0.137 0.000 2.149 157 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 157 D C 1.916 178.302 176.300 0.144 0.000 0.990 157 D CA 1.427 55.494 54.000 0.112 0.000 0.839 157 D CB -0.359 40.497 40.800 0.094 0.000 0.948 157 D HN 0.456 nan 8.370 nan 0.000 0.460 158 F N 1.739 121.731 119.950 0.070 0.000 2.095 158 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 158 F C 2.205 178.046 175.800 0.068 0.000 1.104 158 F CA 1.217 59.255 58.000 0.063 0.000 1.232 158 F CB -0.431 38.609 39.000 0.066 0.000 0.987 158 F HN -0.115 nan 8.300 nan 0.000 0.475 159 L N -0.796 120.476 121.223 0.083 0.000 2.012 159 L HA -0.321 4.019 4.340 -0.000 0.000 0.210 159 L C 2.688 179.513 176.870 -0.074 0.000 1.073 159 L CA 1.630 56.461 54.840 -0.015 0.000 0.748 159 L CB -1.389 40.773 42.059 0.171 0.000 0.891 159 L HN 0.272 nan 8.230 nan 0.000 0.431 160 C N 0.190 119.487 119.300 -0.005 0.000 2.413 160 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 160 C C 2.615 177.562 174.990 -0.070 0.000 1.236 160 C CA 0.779 59.786 59.018 -0.018 0.000 1.735 160 C CB -0.943 26.804 27.740 0.012 0.000 2.031 160 C HN 0.526 nan 8.230 nan 0.000 0.474 161 E N 0.662 120.801 120.200 -0.102 0.000 2.209 161 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 161 E C 0.804 177.290 176.600 -0.190 0.000 0.993 161 E CA 0.849 57.173 56.400 -0.126 0.000 0.819 161 E CB -0.195 29.432 29.700 -0.123 0.000 0.745 161 E HN 0.680 nan 8.360 nan 0.000 0.477 162 N N -0.175 118.350 118.700 -0.292 0.000 2.389 162 N HA 0.177 4.917 4.740 -0.000 0.000 0.260 162 N C 0.448 175.860 175.510 -0.163 0.000 1.191 162 N CA 0.115 52.999 53.050 -0.277 0.000 0.885 162 N CB 1.186 39.379 38.487 -0.490 0.000 1.162 162 N HN 0.040 nan 8.380 nan 0.000 0.512 163 A N 1.242 123.995 122.820 -0.111 0.000 2.070 163 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 163 A C 1.863 179.411 177.584 -0.060 0.000 1.159 163 A CA 1.244 53.240 52.037 -0.069 0.000 0.656 163 A CB -0.180 18.792 19.000 -0.047 0.000 0.800 163 A HN 0.358 nan 8.150 nan 0.000 0.453 164 D N 0.106 120.469 120.400 -0.062 0.000 2.309 164 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 164 D C 1.214 177.488 176.300 -0.043 0.000 0.968 164 D CA 1.762 55.733 54.000 -0.048 0.000 0.882 164 D CB -0.464 40.311 40.800 -0.043 0.000 0.918 164 D HN 0.670 nan 8.370 nan 0.000 0.503 165 V N -2.924 116.961 119.914 -0.048 0.000 3.330 165 V HA 0.382 4.502 4.120 -0.000 0.000 0.309 165 V C 0.454 176.524 176.094 -0.039 0.000 1.481 165 V CA -0.690 61.588 62.300 -0.036 0.000 1.068 165 V CB -0.303 31.510 31.823 -0.016 0.000 0.935 165 V HN -0.029 nan 8.190 nan 0.000 0.453 166 I N 1.552 122.094 120.570 -0.046 0.000 2.405 166 I HA 0.347 4.517 4.170 -0.000 0.000 0.280 166 I C 1.275 177.361 176.117 -0.051 0.000 1.027 166 I CA -0.135 61.142 61.300 -0.037 0.000 1.161 166 I CB 1.721 39.704 38.000 -0.028 0.000 1.300 166 I HN -0.000 nan 8.210 nan 0.000 0.463 167 T N 3.889 118.401 114.554 -0.070 0.000 2.851 167 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 167 T C 0.691 175.311 174.700 -0.133 0.000 1.043 167 T CA 1.085 63.121 62.100 -0.106 0.000 1.140 167 T CB 0.097 68.883 68.868 -0.137 0.000 0.872 167 T HN 0.524 nan 8.240 nan 0.000 0.446 168 K N 0.872 121.190 120.400 -0.138 0.000 2.527 168 K HA 0.519 4.839 4.320 -0.000 0.000 0.260 168 K C -1.930 174.640 176.600 -0.050 0.000 0.937 168 K CA -0.854 55.323 56.287 -0.183 0.000 0.826 168 K CB 2.270 34.496 32.500 -0.456 0.000 1.359 168 K HN 0.012 nan 8.250 nan 0.000 0.434 169 V N -0.508 119.406 119.914 -0.001 0.000 2.588 169 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 169 V C -0.794 175.376 176.094 0.127 0.000 1.042 169 V CA -0.534 61.820 62.300 0.090 0.000 0.877 169 V CB 1.477 33.358 31.823 0.096 0.000 0.996 169 V HN 0.740 nan 8.190 nan 0.000 0.425 170 T N 7.186 121.856 114.554 0.192 0.000 2.767 170 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 170 T C -0.455 174.348 174.700 0.172 0.000 0.973 170 T CA -0.243 61.982 62.100 0.208 0.000 0.996 170 T CB 0.965 70.005 68.868 0.286 0.000 0.927 170 T HN 1.054 nan 8.240 nan 0.000 0.456 171 L N 0.631 121.974 121.223 0.200 0.000 2.409 171 L HA 1.006 5.346 4.340 -0.000 0.000 0.255 171 L C -0.559 176.423 176.870 0.186 0.000 1.027 171 L CA -1.634 53.348 54.840 0.236 0.000 0.834 171 L CB 1.104 43.385 42.059 0.371 0.000 1.426 171 L HN 0.520 nan 8.230 nan 0.000 0.411 172 A N 1.568 124.494 122.820 0.177 0.000 2.316 172 A HA 0.672 4.992 4.320 -0.000 0.000 0.311 172 A C -1.576 176.059 177.584 0.085 0.000 1.339 172 A CA -1.286 50.821 52.037 0.116 0.000 0.960 172 A CB -0.241 18.823 19.000 0.106 0.000 1.152 172 A HN 0.756 nan 8.150 nan 0.000 0.547 173 P HA -0.261 nan 4.420 nan 0.000 0.217 173 P C 0.961 178.254 177.300 -0.012 0.000 1.151 173 P CA 1.651 64.753 63.100 0.003 0.000 0.849 173 P CB 0.207 31.870 31.700 -0.062 0.000 0.787 174 E N -0.747 119.445 120.200 -0.014 0.000 2.511 174 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 174 E C 1.155 177.755 176.600 0.000 0.000 1.066 174 E CA 0.636 57.026 56.400 -0.017 0.000 0.871 174 E CB -0.460 29.227 29.700 -0.022 0.000 0.863 174 E HN 0.241 nan 8.360 nan 0.000 0.520 175 M N 0.887 120.500 119.600 0.022 0.000 2.346 175 M HA 0.289 4.769 4.480 -0.000 0.000 0.280 175 M C -0.278 176.031 176.300 0.014 0.000 1.075 175 M CA -0.217 55.103 55.300 0.033 0.000 0.989 175 M CB 1.151 33.797 32.600 0.076 0.000 1.447 175 M HN -0.164 nan 8.290 nan 0.000 0.511 176 V N 0.653 120.561 119.914 -0.010 0.000 2.888 176 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 176 V C -2.418 173.634 176.094 -0.070 0.000 1.114 176 V CA -1.498 60.762 62.300 -0.066 0.000 0.940 176 V CB 2.675 34.469 31.823 -0.048 0.000 1.021 176 V HN 0.075 nan 8.190 nan 0.000 0.426 177 P HA 0.271 nan 4.420 nan 0.000 0.271 177 P C 0.614 177.878 177.300 -0.061 0.000 1.218 177 P CA -0.045 63.010 63.100 -0.075 0.000 0.780 177 P CB 0.956 32.603 31.700 -0.088 0.000 0.901 178 A N 3.188 125.984 122.820 -0.040 0.000 1.948 178 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 178 A C 1.822 179.393 177.584 -0.023 0.000 1.177 178 A CA 1.530 53.553 52.037 -0.024 0.000 0.636 178 A CB -0.901 18.089 19.000 -0.017 0.000 0.815 178 A HN 0.597 nan 8.150 nan 0.000 0.449 179 E N 0.241 120.420 120.200 -0.033 0.000 2.097 179 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 179 E C 2.127 178.704 176.600 -0.038 0.000 1.000 179 E CA 1.469 57.850 56.400 -0.032 0.000 0.804 179 E CB -1.270 28.407 29.700 -0.039 0.000 0.740 179 E HN 0.430 nan 8.360 nan 0.000 0.454 180 V N 2.046 121.916 119.914 -0.073 0.000 2.287 180 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 180 V C 2.550 178.632 176.094 -0.019 0.000 1.053 180 V CA 1.763 64.005 62.300 -0.096 0.000 1.027 180 V CB -0.583 31.105 31.823 -0.226 0.000 0.646 180 V HN 0.172 nan 8.190 nan 0.000 0.447 181 I N 0.042 120.613 120.570 0.003 0.000 2.127 181 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 181 I C 2.629 178.773 176.117 0.046 0.000 1.075 181 I CA 1.880 63.210 61.300 0.050 0.000 1.334 181 I CB -0.526 37.505 38.000 0.051 0.000 1.040 181 I HN 0.264 nan 8.210 nan 0.000 0.405 182 S N 0.427 116.144 115.700 0.027 0.000 2.370 182 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 182 S C 1.934 176.548 174.600 0.023 0.000 1.033 182 S CA 1.325 59.540 58.200 0.026 0.000 1.011 182 S CB -0.213 62.996 63.200 0.015 0.000 0.852 182 S HN 0.340 nan 8.310 nan 0.000 0.457 183 K N 0.760 121.169 120.400 0.016 0.000 1.978 183 K HA -0.050 4.270 4.320 -0.000 0.000 0.214 183 K C 2.028 178.648 176.600 0.033 0.000 1.049 183 K CA 1.121 57.419 56.287 0.017 0.000 0.939 183 K CB -0.383 32.121 32.500 0.008 0.000 0.721 183 K HN 0.190 nan 8.250 nan 0.000 0.441 184 L N 0.709 121.964 121.223 0.054 0.000 2.043 184 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 184 L C 2.551 179.451 176.870 0.050 0.000 1.075 184 L CA 1.937 56.820 54.840 0.072 0.000 0.752 184 L CB -1.570 40.563 42.059 0.124 0.000 0.891 184 L HN 0.261 nan 8.230 nan 0.000 0.432 185 A N 0.098 122.948 122.820 0.050 0.000 1.877 185 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 185 A C 2.042 179.641 177.584 0.026 0.000 1.186 185 A CA 1.766 53.828 52.037 0.041 0.000 0.620 185 A CB -0.567 18.463 19.000 0.049 0.000 0.822 185 A HN 0.463 nan 8.150 nan 0.000 0.443 186 N N 0.362 119.076 118.700 0.023 0.000 2.364 186 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 186 N C 1.606 177.121 175.510 0.009 0.000 1.022 186 N CA 1.233 54.292 53.050 0.015 0.000 0.883 186 N CB -0.436 38.059 38.487 0.013 0.000 0.965 186 N HN 0.493 nan 8.380 nan 0.000 0.438 187 A N -0.002 122.824 122.820 0.010 0.000 2.209 187 A HA 0.296 4.616 4.320 -0.000 0.000 0.212 187 A C 1.579 179.159 177.584 -0.006 0.000 1.158 187 A CA 1.135 53.172 52.037 0.001 0.000 0.742 187 A CB -0.306 18.697 19.000 0.004 0.000 0.790 187 A HN 0.341 nan 8.150 nan 0.000 0.472 188 G N -1.428 107.370 108.800 -0.002 0.000 2.159 188 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.227 188 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.227 188 G C 0.073 174.962 174.900 -0.018 0.000 0.986 188 G CA 0.074 45.167 45.100 -0.011 0.000 0.651 188 G HN 0.427 nan 8.290 nan 0.000 0.523 189 I N 1.240 121.805 120.570 -0.008 0.000 2.396 189 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 189 I C 0.877 176.987 176.117 -0.012 0.000 0.999 189 I CA -0.995 60.297 61.300 -0.014 0.000 1.310 189 I CB 1.693 39.699 38.000 0.009 0.000 1.404 189 I HN -0.140 nan 8.210 nan 0.000 0.496 190 V N 7.288 127.171 119.914 -0.051 0.000 2.470 190 V HA 0.092 4.212 4.120 -0.000 0.000 0.276 190 V C 0.200 176.282 176.094 -0.020 0.000 1.040 190 V CA -0.318 61.950 62.300 -0.054 0.000 1.008 190 V CB 1.141 32.870 31.823 -0.156 0.000 0.990 190 V HN 0.370 nan 8.190 nan 0.000 0.477 191 V N 4.909 124.854 119.914 0.052 0.000 2.370 191 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 191 V C 0.255 176.439 176.094 0.150 0.000 1.029 191 V CA -0.094 62.267 62.300 0.101 0.000 0.870 191 V CB 1.577 33.475 31.823 0.125 0.000 0.984 191 V HN 0.853 nan 8.190 nan 0.000 0.451 192 S N 3.728 119.523 115.700 0.159 0.000 2.503 192 S HA 0.805 5.275 4.470 -0.000 0.000 0.301 192 S C -0.126 174.601 174.600 0.213 0.000 1.087 192 S CA -0.299 58.046 58.200 0.242 0.000 1.042 192 S CB 1.561 64.938 63.200 0.296 0.000 1.043 192 S HN 1.123 nan 8.310 nan 0.000 0.489 193 A N 2.967 125.916 122.820 0.215 0.000 2.320 193 A HA 0.777 5.097 4.320 -0.000 0.000 0.287 193 A C 0.581 178.235 177.584 0.117 0.000 1.181 193 A CA 0.094 52.225 52.037 0.157 0.000 0.831 193 A CB -0.164 18.927 19.000 0.152 0.000 1.102 193 A HN 1.320 nan 8.150 nan 0.000 0.513 194 G N 0.330 109.194 108.800 0.107 0.000 2.576 194 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 194 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 194 G C -0.450 174.539 174.900 0.148 0.000 1.442 194 G CA -0.567 44.577 45.100 0.072 0.000 0.792 194 G HN 0.962 nan 8.290 nan 0.000 0.491 195 H N -1.381 117.739 119.070 0.082 0.000 2.557 195 H HA -0.162 4.394 4.556 -0.000 0.000 0.319 195 H C 0.517 175.860 175.328 0.026 0.000 1.102 195 H CA 1.594 57.670 56.048 0.047 0.000 1.126 195 H CB -0.997 28.739 29.762 -0.043 0.000 1.498 195 H HN 0.722 nan 8.280 nan 0.000 0.411 196 S N -0.285 115.461 115.700 0.077 0.000 2.599 196 S HA 0.354 4.824 4.470 -0.000 0.000 0.294 196 S C 0.592 175.195 174.600 0.006 0.000 1.094 196 S CA -0.731 57.497 58.200 0.047 0.000 0.931 196 S CB 2.036 65.259 63.200 0.038 0.000 1.093 196 S HN 0.553 nan 8.310 nan 0.000 0.488 197 N N 1.468 120.162 118.700 -0.009 0.000 2.338 197 N HA 0.269 5.009 4.740 -0.000 0.000 0.251 197 N C 0.103 175.585 175.510 -0.046 0.000 1.199 197 N CA -0.348 52.676 53.050 -0.044 0.000 0.879 197 N CB 0.417 38.875 38.487 -0.047 0.000 1.159 197 N HN 0.750 nan 8.380 nan 0.000 0.514 198 A N 1.052 123.850 122.820 -0.037 0.000 2.540 198 A HA 0.158 4.478 4.320 -0.000 0.000 0.239 198 A C 0.976 178.529 177.584 -0.053 0.000 1.061 198 A CA 0.098 52.106 52.037 -0.049 0.000 0.758 198 A CB 0.075 19.035 19.000 -0.068 0.000 0.991 198 A HN 0.420 nan 8.150 nan 0.000 0.502 199 T N 0.719 115.243 114.554 -0.049 0.000 2.754 199 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 199 T C 1.246 175.917 174.700 -0.047 0.000 0.997 199 T CA 0.093 62.171 62.100 -0.036 0.000 0.982 199 T CB 0.361 69.214 68.868 -0.026 0.000 1.027 199 T HN 0.868 nan 8.240 nan 0.000 0.529 200 L N 0.514 121.722 121.223 -0.026 0.000 2.012 200 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 200 L C 2.687 179.525 176.870 -0.054 0.000 1.073 200 L CA 2.081 56.906 54.840 -0.025 0.000 0.748 200 L CB -0.887 41.175 42.059 0.005 0.000 0.891 200 L HN 0.902 nan 8.230 nan 0.000 0.431 201 K N -0.451 119.923 120.400 -0.043 0.000 2.026 201 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 201 K C 1.991 178.538 176.600 -0.087 0.000 1.048 201 K CA 2.024 58.282 56.287 -0.049 0.000 0.929 201 K CB -0.207 32.275 32.500 -0.030 0.000 0.713 201 K HN 0.523 nan 8.250 nan 0.000 0.439 202 E N -0.109 120.035 120.200 -0.092 0.000 2.110 202 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 202 E C 1.923 178.397 176.600 -0.211 0.000 0.988 202 E CA 0.987 57.318 56.400 -0.116 0.000 0.804 202 E CB -0.083 29.567 29.700 -0.084 0.000 0.745 202 E HN 0.453 nan 8.360 nan 0.000 0.458 203 A N 1.650 124.308 122.820 -0.270 0.000 1.855 203 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 203 A C 1.948 178.955 177.584 -0.962 0.000 1.191 203 A CA 1.474 53.179 52.037 -0.553 0.000 0.613 203 A CB -0.282 18.479 19.000 -0.398 0.000 0.829 203 A HN 0.033 nan 8.150 nan 0.000 0.442 204 K N -0.230 119.865 120.400 -0.509 0.000 2.147 204 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 204 K C 2.188 178.677 176.600 -0.184 0.000 1.049 204 K CA 1.075 57.210 56.287 -0.252 0.000 0.936 204 K CB -0.301 32.192 32.500 -0.011 0.000 0.722 204 K HN 0.453 nan 8.250 nan 0.000 0.446 205 A N 1.033 123.745 122.820 -0.181 0.000 1.969 205 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 205 A C 2.371 179.886 177.584 -0.114 0.000 1.169 205 A CA 1.722 53.698 52.037 -0.101 0.000 0.635 205 A CB -0.939 18.012 19.000 -0.083 0.000 0.810 205 A HN 0.418 nan 8.150 nan 0.000 0.445 206 G N -1.111 107.545 108.800 -0.240 0.000 2.422 206 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 206 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 206 G C 1.247 176.124 174.900 -0.039 0.000 1.140 206 G CA 1.039 46.030 45.100 -0.181 0.000 0.775 206 G HN 0.407 nan 8.290 nan 0.000 0.545 207 F N 1.091 121.052 119.950 0.019 0.000 2.163 207 F HA 0.165 4.692 4.527 -0.000 0.000 0.297 207 F C 2.782 178.594 175.800 0.019 0.000 1.094 207 F CA 0.520 58.532 58.000 0.020 0.000 1.290 207 F CB -0.671 38.334 39.000 0.009 0.000 1.017 207 F HN 0.017 nan 8.300 nan 0.000 0.483 208 R N 0.265 120.877 120.500 0.187 0.000 2.152 208 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 208 R C 2.172 178.519 176.300 0.078 0.000 1.117 208 R CA 1.115 57.281 56.100 0.109 0.000 0.981 208 R CB -0.736 29.605 30.300 0.067 0.000 0.870 208 R HN 0.253 nan 8.270 nan 0.000 0.451 209 A N -0.021 122.839 122.820 0.067 0.000 2.167 209 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 209 A C 1.500 179.124 177.584 0.067 0.000 1.151 209 A CA 1.180 53.246 52.037 0.049 0.000 0.735 209 A CB 0.136 19.153 19.000 0.028 0.000 0.802 209 A HN 0.481 nan 8.150 nan 0.000 0.467 210 G N -1.522 107.338 108.800 0.100 0.000 2.370 210 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.174 210 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.174 210 G C 0.074 175.055 174.900 0.135 0.000 1.002 210 G CA -0.189 44.972 45.100 0.101 0.000 0.730 210 G HN 0.279 nan 8.290 nan 0.000 0.497 211 I N 2.513 123.199 120.570 0.193 0.000 2.556 211 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 211 I C 1.704 177.966 176.117 0.241 0.000 1.114 211 I CA 1.328 62.776 61.300 0.245 0.000 1.418 211 I CB 1.352 39.547 38.000 0.326 0.000 1.394 211 I HN 0.265 nan 8.210 nan 0.000 0.552 212 T N 2.440 117.111 114.554 0.194 0.000 3.058 212 T HA 0.274 4.624 4.350 -0.000 0.000 0.278 212 T C -0.185 174.646 174.700 0.217 0.000 0.974 212 T CA -0.222 61.966 62.100 0.146 0.000 0.893 212 T CB 0.083 69.037 68.868 0.143 0.000 1.138 212 T HN 0.327 nan 8.240 nan 0.000 0.529 213 F N 1.185 121.172 119.950 0.061 0.000 2.643 213 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 213 F C -1.557 174.283 175.800 0.066 0.000 1.096 213 F CA -1.012 57.020 58.000 0.054 0.000 0.953 213 F CB 1.843 40.852 39.000 0.016 0.000 1.345 213 F HN 0.179 nan 8.300 nan 0.000 0.468 214 A N 1.834 124.554 122.820 -0.168 0.000 2.422 214 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 214 A C -1.226 176.362 177.584 0.006 0.000 1.041 214 A CA -0.591 51.438 52.037 -0.013 0.000 0.708 214 A CB 1.204 20.148 19.000 -0.093 0.000 1.257 214 A HN 0.622 nan 8.150 nan 0.000 0.414 215 T N 2.837 117.436 114.554 0.076 0.000 2.780 215 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 215 T C -0.187 174.325 174.700 -0.313 0.000 0.949 215 T CA 0.530 62.602 62.100 -0.047 0.000 1.074 215 T CB -0.075 68.710 68.868 -0.138 0.000 0.910 215 T HN 1.352 nan 8.240 nan 0.000 0.501 216 H N 0.194 119.350 119.070 0.143 0.000 2.252 216 H HA -0.168 4.388 4.556 -0.000 0.000 0.309 216 H C -0.200 175.145 175.328 0.028 0.000 0.889 216 H CA -0.441 55.653 56.048 0.076 0.000 1.021 216 H CB -2.146 27.658 29.762 0.071 0.000 1.597 216 H HN 0.421 nan 8.280 nan 0.000 0.317 217 L N 3.122 124.398 121.223 0.088 0.000 2.628 217 L HA -0.002 4.338 4.340 -0.000 0.000 0.292 217 L C 0.846 177.750 176.870 0.057 0.000 1.250 217 L CA 1.373 56.166 54.840 -0.080 0.000 0.892 217 L CB -0.613 41.271 42.059 -0.292 0.000 1.138 217 L HN 0.835 nan 8.230 nan 0.000 0.502 218 Y N 0.254 120.598 120.300 0.073 0.000 3.717 218 Y HA -0.358 4.192 4.550 -0.000 0.000 0.389 218 Y C 0.790 176.715 175.900 0.041 0.000 1.263 218 Y CA 1.179 59.310 58.100 0.051 0.000 2.057 218 Y CB -1.414 37.069 38.460 0.039 0.000 0.874 218 Y HN 0.733 nan 8.280 nan 0.000 0.450 219 N N 1.114 119.938 118.700 0.206 0.000 2.455 219 N HA 0.512 5.252 4.740 -0.000 0.000 0.280 219 N C 0.413 175.919 175.510 -0.007 0.000 1.055 219 N CA 0.342 53.411 53.050 0.031 0.000 0.961 219 N CB 1.304 39.670 38.487 -0.201 0.000 1.121 219 N HN 0.433 nan 8.380 nan 0.000 0.476 220 A N 1.857 124.631 122.820 -0.077 0.000 2.846 220 A HA -0.231 4.089 4.320 -0.000 0.000 0.287 220 A C -0.220 177.332 177.584 -0.054 0.000 1.469 220 A CA 1.016 52.972 52.037 -0.135 0.000 0.757 220 A CB -1.842 16.812 19.000 -0.576 0.000 1.033 220 A HN 0.672 nan 8.150 nan 0.000 0.516 221 M N -1.611 117.987 119.600 -0.003 0.000 2.631 221 M HA 0.518 4.998 4.480 -0.000 0.000 0.288 221 M C -2.739 173.544 176.300 -0.029 0.000 1.260 221 M CA -2.273 53.027 55.300 0.001 0.000 0.842 221 M CB 1.977 34.599 32.600 0.035 0.000 1.743 221 M HN 0.036 nan 8.290 nan 0.000 0.461 222 P HA 0.090 nan 4.420 nan 0.000 0.272 222 P C -1.373 175.877 177.300 -0.085 0.000 1.223 222 P CA -0.092 62.890 63.100 -0.196 0.000 0.784 222 P CB 0.103 31.692 31.700 -0.184 0.000 0.923 223 Y N 0.449 120.776 120.300 0.046 0.000 2.385 223 Y HA 0.336 4.886 4.550 -0.000 0.000 0.346 223 Y C 0.288 176.219 175.900 0.052 0.000 1.270 223 Y CA -1.201 56.929 58.100 0.050 0.000 1.472 223 Y CB -0.611 37.867 38.460 0.030 0.000 1.354 223 Y HN 0.158 nan 8.280 nan 0.000 0.611 224 I N 2.560 123.330 120.570 0.333 0.000 2.304 224 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 224 I C 0.206 176.424 176.117 0.167 0.000 1.018 224 I CA -0.408 61.025 61.300 0.223 0.000 1.260 224 I CB 1.045 39.142 38.000 0.162 0.000 1.390 224 I HN 0.880 nan 8.210 nan 0.000 0.475 225 T N 1.504 116.156 114.554 0.163 0.000 2.940 225 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 225 T C 1.228 175.964 174.700 0.059 0.000 1.033 225 T CA -0.313 61.834 62.100 0.079 0.000 1.033 225 T CB 1.859 70.784 68.868 0.095 0.000 1.079 225 T HN 0.641 nan 8.240 nan 0.000 0.496 226 G N 0.802 109.620 108.800 0.030 0.000 2.476 226 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 226 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 226 G C 1.577 176.497 174.900 0.033 0.000 1.164 226 G CA 0.466 45.582 45.100 0.027 0.000 0.768 226 G HN 0.785 nan 8.290 nan 0.000 0.560 227 R N -0.415 120.106 120.500 0.035 0.000 2.161 227 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 227 R C 0.320 176.646 176.300 0.043 0.000 1.055 227 R CA 0.697 56.818 56.100 0.035 0.000 0.996 227 R CB 0.234 30.553 30.300 0.031 0.000 0.901 227 R HN 0.244 nan 8.270 nan 0.000 0.456 228 E N 0.010 120.247 120.200 0.061 0.000 2.331 228 E HA 0.193 4.543 4.350 -0.000 0.000 0.243 228 E C -2.253 174.393 176.600 0.075 0.000 0.925 228 E CA -2.744 53.694 56.400 0.063 0.000 0.760 228 E CB 1.466 31.209 29.700 0.072 0.000 1.254 228 E HN -0.174 nan 8.360 nan 0.000 0.419 229 P HA 0.022 nan 4.420 nan 0.000 0.218 229 P C 0.301 177.638 177.300 0.062 0.000 1.148 229 P CA 1.380 64.518 63.100 0.064 0.000 0.822 229 P CB 0.118 31.848 31.700 0.049 0.000 0.784 230 G N -0.977 107.846 108.800 0.039 0.000 2.750 230 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 230 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 230 G C 0.360 175.266 174.900 0.011 0.000 1.367 230 G CA -0.185 44.924 45.100 0.015 0.000 0.871 230 G HN 0.348 nan 8.290 nan 0.000 0.560 231 L N 0.287 121.507 121.223 -0.005 0.000 2.046 231 L HA 0.236 4.576 4.340 -0.000 0.000 0.208 231 L C 3.166 180.054 176.870 0.029 0.000 1.077 231 L CA 3.415 58.257 54.840 0.003 0.000 0.747 231 L CB -1.126 40.928 42.059 -0.009 0.000 0.896 231 L HN 1.572 nan 8.230 nan 0.000 0.432 232 A N -0.448 122.377 122.820 0.009 0.000 1.877 232 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 232 A C 2.361 179.933 177.584 -0.020 0.000 1.186 232 A CA 1.576 53.587 52.037 -0.042 0.000 0.620 232 A CB -1.649 17.344 19.000 -0.012 0.000 0.822 232 A HN 0.533 nan 8.150 nan 0.000 0.443 233 G N -0.567 108.254 108.800 0.034 0.000 2.442 233 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.219 233 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.219 233 G C 1.728 176.653 174.900 0.042 0.000 1.141 233 G CA 1.548 46.674 45.100 0.044 0.000 0.763 233 G HN 0.801 nan 8.290 nan 0.000 0.554 234 A N 0.837 123.696 122.820 0.066 0.000 1.873 234 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 234 A C 2.398 180.078 177.584 0.159 0.000 1.186 234 A CA 1.316 53.432 52.037 0.131 0.000 0.616 234 A CB -0.384 18.705 19.000 0.148 0.000 0.823 234 A HN 0.361 nan 8.150 nan 0.000 0.442 235 I N -0.157 120.492 120.570 0.131 0.000 2.208 235 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 235 I C 2.373 178.433 176.117 -0.095 0.000 1.097 235 I CA 1.238 62.542 61.300 0.007 0.000 1.363 235 I CB -0.392 37.579 38.000 -0.047 0.000 1.051 235 I HN 0.290 nan 8.210 nan 0.000 0.413 236 L N 0.208 121.385 121.223 -0.078 0.000 2.079 236 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 236 L C 1.939 178.771 176.870 -0.063 0.000 1.081 236 L CA 1.618 56.409 54.840 -0.081 0.000 0.752 236 L CB -0.554 41.478 42.059 -0.046 0.000 0.896 236 L HN 0.294 nan 8.230 nan 0.000 0.433 237 D N -0.632 119.749 120.400 -0.031 0.000 2.340 237 D HA -0.087 4.553 4.640 -0.000 0.000 0.220 237 D C 0.477 176.749 176.300 -0.047 0.000 1.039 237 D CA 0.154 54.139 54.000 -0.024 0.000 0.866 237 D CB 0.278 41.084 40.800 0.009 0.000 0.913 237 D HN 0.016 nan 8.370 nan 0.000 0.523 238 E N -0.479 119.664 120.200 -0.095 0.000 2.070 238 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 238 E C 0.815 177.281 176.600 -0.223 0.000 0.926 238 E CA -0.324 55.976 56.400 -0.166 0.000 0.760 238 E CB 0.672 30.191 29.700 -0.303 0.000 1.133 238 E HN 0.118 nan 8.360 nan 0.000 0.420 239 A N 4.199 126.916 122.820 -0.171 0.000 1.927 239 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 239 A C 1.346 178.780 177.584 -0.250 0.000 1.185 239 A CA 2.018 53.943 52.037 -0.187 0.000 0.639 239 A CB -0.219 18.700 19.000 -0.134 0.000 0.820 239 A HN 0.591 nan 8.150 nan 0.000 0.451 240 D N -0.582 119.676 120.400 -0.238 0.000 2.340 240 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 240 D C 0.204 176.331 176.300 -0.287 0.000 1.039 240 D CA 0.128 53.984 54.000 -0.241 0.000 0.866 240 D CB 0.005 40.720 40.800 -0.142 0.000 0.913 240 D HN 0.270 nan 8.370 nan 0.000 0.523 241 I N 1.598 121.943 120.570 -0.376 0.000 2.371 241 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 241 I C 0.356 176.250 176.117 -0.371 0.000 1.028 241 I CA -0.617 60.457 61.300 -0.377 0.000 1.345 241 I CB -0.413 37.233 38.000 -0.590 0.000 1.407 241 I HN -0.155 nan 8.210 nan 0.000 0.501 242 Y N 5.152 125.282 120.300 -0.284 0.000 2.307 242 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 242 Y C 0.690 176.071 175.900 -0.865 0.000 1.238 242 Y CA 0.028 57.907 58.100 -0.369 0.000 1.280 242 Y CB 1.407 39.827 38.460 -0.066 0.000 1.248 242 Y HN 0.748 nan 8.280 nan 0.000 0.508 243 C N 0.143 118.985 119.300 -0.762 0.000 3.171 243 C HA 0.857 5.317 4.460 -0.000 0.000 0.336 243 C C 0.009 174.703 174.990 -0.494 0.000 1.198 243 C CA -0.921 57.508 59.018 -0.982 0.000 1.319 243 C CB 0.802 28.243 27.740 -0.499 0.000 1.682 243 C HN 1.095 nan 8.230 nan 0.000 0.497 244 G N 0.773 109.417 108.800 -0.259 0.000 2.451 244 G HA2 0.727 4.687 3.960 -0.000 0.000 0.303 244 G HA3 0.727 4.687 3.960 -0.000 0.000 0.303 244 G C -1.319 173.626 174.900 0.074 0.000 1.166 244 G CA -0.672 44.492 45.100 0.106 0.000 0.884 244 G HN 1.250 nan 8.290 nan 0.000 0.514 245 I N 0.295 120.928 120.570 0.106 0.000 2.607 245 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 245 I C -0.768 175.411 176.117 0.103 0.000 1.129 245 I CA -1.071 60.297 61.300 0.114 0.000 1.042 245 I CB 2.044 40.108 38.000 0.106 0.000 1.242 245 I HN 0.325 nan 8.210 nan 0.000 0.421 246 I N 7.337 127.960 120.570 0.089 0.000 2.379 246 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 246 I C 0.669 176.810 176.117 0.040 0.000 1.063 246 I CA -0.037 61.273 61.300 0.017 0.000 1.351 246 I CB 1.377 39.304 38.000 -0.121 0.000 1.410 246 I HN 0.651 nan 8.210 nan 0.000 0.505 247 A N 5.050 127.897 122.820 0.044 0.000 3.293 247 A HA 0.222 4.542 4.320 -0.000 0.000 0.282 247 A C 0.592 178.234 177.584 0.097 0.000 1.394 247 A CA -0.531 51.562 52.037 0.092 0.000 1.118 247 A CB -0.593 18.472 19.000 0.109 0.000 1.133 247 A HN 0.787 nan 8.150 nan 0.000 0.627 248 D N -1.150 119.277 120.400 0.045 0.000 2.379 248 D HA 0.205 4.845 4.640 -0.000 0.000 0.208 248 D C 1.174 177.455 176.300 -0.031 0.000 1.065 248 D CA 0.679 54.711 54.000 0.052 0.000 0.848 248 D CB -0.157 40.689 40.800 0.077 0.000 0.949 248 D HN 0.805 nan 8.370 nan 0.000 0.509 249 G N 0.320 108.957 108.800 -0.272 0.000 2.159 249 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 249 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 249 G C 0.686 175.346 174.900 -0.400 0.000 0.977 249 G CA 0.606 45.259 45.100 -0.745 0.000 0.652 249 G HN 0.317 nan 8.290 nan 0.000 0.531 250 L N -1.406 119.705 121.223 -0.187 0.000 2.515 250 L HA 0.320 4.660 4.340 -0.000 0.000 0.202 250 L C 2.237 178.998 176.870 -0.182 0.000 1.056 250 L CA 1.879 56.626 54.840 -0.156 0.000 0.847 250 L CB -1.416 40.587 42.059 -0.094 0.000 1.131 250 L HN 0.257 nan 8.230 nan 0.000 0.484 251 H N -0.257 118.742 119.070 -0.119 0.000 2.363 251 H HA 0.111 4.667 4.556 -0.000 0.000 0.301 251 H C 0.197 175.462 175.328 -0.106 0.000 1.074 251 H CA 0.731 56.724 56.048 -0.092 0.000 1.354 251 H CB 0.304 30.027 29.762 -0.064 0.000 1.397 251 H HN -0.052 nan 8.280 nan 0.000 0.516 252 V N 1.424 121.324 119.914 -0.023 0.000 2.483 252 V HA 0.059 4.179 4.120 -0.000 0.000 0.297 252 V C -0.315 175.636 176.094 -0.240 0.000 1.027 252 V CA -1.276 60.962 62.300 -0.103 0.000 0.855 252 V CB 1.992 33.822 31.823 0.012 0.000 0.995 252 V HN 0.313 nan 8.190 nan 0.000 0.424 253 D N 2.862 123.112 120.400 -0.251 0.000 2.488 253 D HA -0.039 4.601 4.640 -0.000 0.000 0.238 253 D C 0.548 176.734 176.300 -0.191 0.000 1.138 253 D CA 0.200 54.043 54.000 -0.262 0.000 0.873 253 D CB 0.878 41.572 40.800 -0.178 0.000 1.183 253 D HN 0.525 nan 8.370 nan 0.000 0.458 254 Y N 2.501 122.769 120.300 -0.054 0.000 2.298 254 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 254 Y C 2.389 178.281 175.900 -0.013 0.000 1.164 254 Y CA 1.225 59.313 58.100 -0.021 0.000 1.229 254 Y CB -0.760 37.694 38.460 -0.009 0.000 0.977 254 Y HN 0.572 nan 8.280 nan 0.000 0.538 255 A N 0.163 123.046 122.820 0.105 0.000 1.930 255 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 255 A C 2.182 179.782 177.584 0.026 0.000 1.175 255 A CA 1.712 53.782 52.037 0.056 0.000 0.627 255 A CB -0.586 18.424 19.000 0.017 0.000 0.815 255 A HN 0.409 nan 8.150 nan 0.000 0.443 256 N N 0.125 118.793 118.700 -0.054 0.000 2.223 256 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 256 N C 1.623 177.193 175.510 0.100 0.000 1.016 256 N CA 1.346 54.318 53.050 -0.131 0.000 0.863 256 N CB -0.358 37.781 38.487 -0.580 0.000 0.983 256 N HN 0.581 nan 8.380 nan 0.000 0.429 257 I N 0.946 121.590 120.570 0.123 0.000 2.252 257 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 257 I C 2.276 178.485 176.117 0.153 0.000 1.102 257 I CA 0.813 62.228 61.300 0.192 0.000 1.385 257 I CB -0.107 38.018 38.000 0.208 0.000 1.064 257 I HN 0.061 nan 8.210 nan 0.000 0.414 258 R N 0.681 121.257 120.500 0.125 0.000 2.081 258 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 258 R C 2.129 178.479 176.300 0.084 0.000 1.131 258 R CA 1.421 57.576 56.100 0.090 0.000 0.960 258 R CB -0.478 29.866 30.300 0.073 0.000 0.856 258 R HN 0.389 nan 8.270 nan 0.000 0.436 259 N N 0.992 119.749 118.700 0.095 0.000 2.069 259 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 259 N C 1.721 177.292 175.510 0.102 0.000 1.031 259 N CA 1.697 54.803 53.050 0.094 0.000 0.852 259 N CB -0.450 38.102 38.487 0.110 0.000 1.018 259 N HN 0.228 nan 8.380 nan 0.000 0.423 260 A N 0.853 123.764 122.820 0.152 0.000 1.933 260 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 260 A C 2.203 179.809 177.584 0.036 0.000 1.175 260 A CA 1.760 53.854 52.037 0.095 0.000 0.628 260 A CB -0.424 18.655 19.000 0.132 0.000 0.814 260 A HN 0.214 nan 8.150 nan 0.000 0.444 261 K N 0.200 120.634 120.400 0.056 0.000 2.097 261 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 261 K C 2.077 178.688 176.600 0.018 0.000 1.050 261 K CA 1.556 57.865 56.287 0.037 0.000 0.938 261 K CB -0.288 32.246 32.500 0.057 0.000 0.718 261 K HN 0.503 nan 8.250 nan 0.000 0.442 262 R N -0.204 120.311 120.500 0.025 0.000 2.096 262 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 262 R C 2.251 178.547 176.300 -0.006 0.000 1.127 262 R CA 1.497 57.605 56.100 0.014 0.000 0.968 262 R CB -0.320 29.994 30.300 0.023 0.000 0.861 262 R HN 0.191 nan 8.270 nan 0.000 0.440 263 L N 0.270 121.487 121.223 -0.010 0.000 2.270 263 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 263 L C 1.857 178.682 176.870 -0.076 0.000 1.104 263 L CA 0.744 55.563 54.840 -0.034 0.000 0.804 263 L CB -0.028 42.017 42.059 -0.023 0.000 0.937 263 L HN -0.008 nan 8.230 nan 0.000 0.450 264 K N 0.162 120.510 120.400 -0.088 0.000 2.379 264 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 264 K C 1.316 177.810 176.600 -0.176 0.000 1.031 264 K CA 0.719 56.915 56.287 -0.151 0.000 1.037 264 K CB -0.034 32.370 32.500 -0.161 0.000 0.824 264 K HN 0.264 nan 8.250 nan 0.000 0.516 265 G N 3.012 111.745 108.800 -0.112 0.000 2.660 265 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.321 265 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.321 265 G C 0.289 175.086 174.900 -0.172 0.000 1.246 265 G CA 0.954 45.989 45.100 -0.109 0.000 1.000 265 G HN 0.428 nan 8.290 nan 0.000 0.550 266 D N 0.570 120.781 120.400 -0.314 0.000 2.325 266 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 266 D C 1.396 177.074 176.300 -1.037 0.000 1.122 266 D CA 0.586 54.129 54.000 -0.761 0.000 0.850 266 D CB 0.303 40.758 40.800 -0.576 0.000 0.921 266 D HN 0.341 nan 8.370 nan 0.000 0.513 267 K N -0.148 119.867 120.400 -0.643 0.000 2.358 267 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 267 K C -0.012 176.411 176.600 -0.295 0.000 1.030 267 K CA -0.514 55.355 56.287 -0.698 0.000 1.097 267 K CB 0.771 32.804 32.500 -0.777 0.000 0.862 267 K HN 0.190 nan 8.250 nan 0.000 0.534 268 L N 1.644 122.782 121.223 -0.141 0.000 2.257 268 L HA 0.231 4.571 4.340 -0.000 0.000 0.290 268 L C -0.834 176.144 176.870 0.181 0.000 1.044 268 L CA -0.293 54.548 54.840 0.003 0.000 0.810 268 L CB 0.540 42.606 42.059 0.011 0.000 1.193 268 L HN 0.050 nan 8.230 nan 0.000 0.425 269 C N 5.211 124.617 119.300 0.176 0.000 2.355 269 C HA 0.433 4.893 4.460 -0.000 0.000 0.332 269 C C 0.215 175.298 174.990 0.156 0.000 1.255 269 C CA -1.447 57.714 59.018 0.237 0.000 1.792 269 C CB 1.018 28.951 27.740 0.321 0.000 2.300 269 C HN 0.749 nan 8.230 nan 0.000 0.515 270 L N 4.673 125.960 121.223 0.107 0.000 2.331 270 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 270 L C -0.227 176.681 176.870 0.064 0.000 1.106 270 L CA 0.325 55.194 54.840 0.048 0.000 0.824 270 L CB 0.787 42.821 42.059 -0.041 0.000 1.142 270 L HN 0.782 nan 8.230 nan 0.000 0.443 271 V N 1.348 121.302 119.914 0.068 0.000 3.130 271 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 271 V C 0.397 176.510 176.094 0.030 0.000 1.158 271 V CA 0.084 62.431 62.300 0.077 0.000 1.029 271 V CB 1.569 33.476 31.823 0.140 0.000 1.057 271 V HN 0.825 nan 8.190 nan 0.000 0.436 272 T N -3.153 111.410 114.554 0.015 0.000 3.018 272 T HA 0.144 4.494 4.350 -0.000 0.000 0.246 272 T C 0.903 175.572 174.700 -0.052 0.000 1.026 272 T CA 1.165 63.247 62.100 -0.029 0.000 1.081 272 T CB -0.330 68.513 68.868 -0.042 0.000 0.970 272 T HN 1.405 nan 8.240 nan 0.000 0.475 273 D N 1.610 122.007 120.400 -0.004 0.000 2.882 273 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 273 D C 0.357 176.615 176.300 -0.070 0.000 1.167 273 D CA 0.627 54.627 54.000 -0.000 0.000 0.759 273 D CB -1.441 39.360 40.800 0.002 0.000 1.088 273 D HN 0.932 nan 8.370 nan 0.000 0.425 274 A N -0.741 122.028 122.820 -0.085 0.000 2.387 274 A HA 0.570 4.890 4.320 -0.000 0.000 0.251 274 A C 1.119 178.599 177.584 -0.172 0.000 1.113 274 A CA 0.756 52.717 52.037 -0.126 0.000 0.794 274 A CB 0.396 19.317 19.000 -0.132 0.000 1.069 274 A HN 0.689 nan 8.150 nan 0.000 0.506 275 T N -4.189 110.210 114.554 -0.259 0.000 2.716 275 T HA 0.629 4.979 4.350 -0.000 0.000 0.286 275 T C 1.225 175.599 174.700 -0.543 0.000 1.052 275 T CA 0.074 61.925 62.100 -0.415 0.000 1.024 275 T CB 0.811 69.355 68.868 -0.539 0.000 1.349 275 T HN 1.662 nan 8.240 nan 0.000 0.525 276 A N 1.515 123.879 122.820 -0.760 0.000 1.909 276 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 276 A C 0.204 177.478 177.584 -0.518 0.000 1.223 276 A CA 2.364 54.034 52.037 -0.612 0.000 0.658 276 A CB -2.300 16.286 19.000 -0.689 0.000 0.831 276 A HN 0.832 nan 8.150 nan 0.000 0.462 277 P HA -0.033 nan 4.420 nan 0.000 0.221 277 P C 0.603 177.608 177.300 -0.492 0.000 1.145 277 P CA 1.371 64.073 63.100 -0.665 0.000 0.795 277 P CB -0.494 30.454 31.700 -1.253 0.000 0.775 278 A N 0.510 123.101 122.820 -0.381 0.000 2.492 278 A HA 0.431 4.751 4.320 -0.000 0.000 0.254 278 A C 1.429 178.911 177.584 -0.169 0.000 1.091 278 A CA 0.482 52.383 52.037 -0.226 0.000 0.768 278 A CB -1.220 17.667 19.000 -0.189 0.000 1.028 278 A HN 0.325 nan 8.150 nan 0.000 0.498 279 G N 0.693 109.431 108.800 -0.104 0.000 2.249 279 G HA2 0.214 4.174 3.960 -0.000 0.000 0.273 279 G HA3 0.214 4.174 3.960 -0.000 0.000 0.273 279 G C 0.351 175.205 174.900 -0.076 0.000 1.036 279 G CA 0.946 46.003 45.100 -0.072 0.000 0.824 279 G HN 2.362 nan 8.290 nan 0.000 0.504 280 A N -1.026 121.742 122.820 -0.086 0.000 2.593 280 A HA 0.839 5.159 4.320 -0.000 0.000 0.304 280 A C -0.346 177.216 177.584 -0.037 0.000 1.233 280 A CA 0.013 52.007 52.037 -0.072 0.000 0.661 280 A CB 1.090 20.021 19.000 -0.115 0.000 1.338 280 A HN 0.713 nan 8.150 nan 0.000 0.495 281 N N 0.641 119.332 118.700 -0.015 0.000 2.725 281 N HA 0.372 5.112 4.740 -0.000 0.000 0.248 281 N C -1.215 174.327 175.510 0.052 0.000 1.402 281 N CA -0.034 53.041 53.050 0.042 0.000 0.766 281 N CB 0.379 38.895 38.487 0.049 0.000 1.223 281 N HN 0.731 nan 8.380 nan 0.000 0.515 282 I N -2.249 118.351 120.570 0.051 0.000 2.910 282 I HA 0.514 4.684 4.170 -0.000 0.000 0.310 282 I C 1.047 177.281 176.117 0.194 0.000 1.043 282 I CA -0.785 60.565 61.300 0.083 0.000 1.053 282 I CB 2.201 40.218 38.000 0.029 0.000 1.242 282 I HN 0.058 nan 8.210 nan 0.000 0.452 283 E N 1.218 121.531 120.200 0.188 0.000 2.216 283 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 283 E C 0.031 176.804 176.600 0.288 0.000 0.973 283 E CA 0.547 57.085 56.400 0.230 0.000 0.851 283 E CB 0.531 30.333 29.700 0.168 0.000 0.804 283 E HN 0.794 nan 8.360 nan 0.000 0.477 284 Q N -1.249 118.698 119.800 0.245 0.000 2.841 284 Q HA 0.377 4.717 4.340 -0.000 0.000 0.309 284 Q C -1.288 174.883 176.000 0.286 0.000 0.868 284 Q CA -1.042 54.893 55.803 0.221 0.000 0.760 284 Q CB 1.036 29.777 28.738 0.004 0.000 1.454 284 Q HN 0.044 nan 8.270 nan 0.000 0.449 285 F N -1.540 118.376 119.950 -0.057 0.000 2.713 285 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 285 F C -1.810 173.968 175.800 -0.037 0.000 1.141 285 F CA -1.324 56.654 58.000 -0.037 0.000 0.939 285 F CB 0.893 39.878 39.000 -0.023 0.000 1.325 285 F HN 0.537 nan 8.300 nan 0.000 0.453 286 I N 1.898 122.493 120.570 0.042 0.000 2.577 286 I HA 0.653 4.823 4.170 -0.000 0.000 0.305 286 I C -1.378 174.820 176.117 0.135 0.000 0.986 286 I CA -0.817 60.456 61.300 -0.044 0.000 1.189 286 I CB 1.936 39.926 38.000 -0.016 0.000 1.355 286 I HN 0.678 nan 8.210 nan 0.000 0.476 287 F N 3.569 123.442 119.950 -0.129 0.000 2.652 287 F HA 0.488 5.015 4.527 -0.000 0.000 0.320 287 F C 0.247 176.009 175.800 -0.063 0.000 1.115 287 F CA -0.357 57.612 58.000 -0.053 0.000 1.053 287 F CB 1.481 40.471 39.000 -0.016 0.000 1.297 287 F HN 0.636 nan 8.300 nan 0.000 0.471 288 A N 3.405 125.885 122.820 -0.566 0.000 2.748 288 A HA 0.141 4.461 4.320 -0.000 0.000 0.297 288 A C 1.673 179.195 177.584 -0.103 0.000 1.508 288 A CA 1.720 53.572 52.037 -0.308 0.000 0.799 288 A CB -2.218 16.691 19.000 -0.151 0.000 1.011 288 A HN 2.800 nan 8.150 nan 0.000 0.500 289 G N -2.306 106.435 108.800 -0.098 0.000 2.153 289 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 289 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 289 G C -0.023 174.849 174.900 -0.046 0.000 0.994 289 G CA 1.319 46.385 45.100 -0.058 0.000 0.698 289 G HN 1.287 nan 8.290 nan 0.000 0.521 290 K N -0.152 120.222 120.400 -0.044 0.000 2.375 290 K HA 0.629 4.949 4.320 -0.000 0.000 0.249 290 K C -0.318 176.189 176.600 -0.154 0.000 0.942 290 K CA -0.648 55.600 56.287 -0.064 0.000 0.806 290 K CB 1.760 34.247 32.500 -0.022 0.000 1.227 290 K HN 0.024 nan 8.250 nan 0.000 0.430 291 T N 2.437 116.856 114.554 -0.225 0.000 2.743 291 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 291 T C -0.009 174.349 174.700 -0.570 0.000 0.945 291 T CA -0.340 61.499 62.100 -0.436 0.000 1.030 291 T CB -0.040 68.502 68.868 -0.543 0.000 0.912 291 T HN 0.310 nan 8.240 nan 0.000 0.483 292 I N 4.514 124.658 120.570 -0.709 0.000 2.337 292 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 292 I C -0.579 175.267 176.117 -0.451 0.000 1.041 292 I CA -0.916 60.000 61.300 -0.639 0.000 1.199 292 I CB 0.460 37.824 38.000 -1.060 0.000 1.370 292 I HN 0.594 nan 8.210 nan 0.000 0.470 293 Y N 4.915 125.179 120.300 -0.060 0.000 2.359 293 Y HA 0.051 4.601 4.550 -0.000 0.000 0.330 293 Y C 0.165 176.174 175.900 0.181 0.000 1.143 293 Y CA -0.215 57.921 58.100 0.060 0.000 1.318 293 Y CB 0.295 38.773 38.460 0.030 0.000 1.234 293 Y HN 0.417 nan 8.280 nan 0.000 0.522 294 Y N 4.390 124.833 120.300 0.239 0.000 2.817 294 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 294 Y C -0.362 175.621 175.900 0.138 0.000 1.281 294 Y CA -1.364 56.851 58.100 0.192 0.000 1.564 294 Y CB -0.438 38.132 38.460 0.184 0.000 1.628 294 Y HN 0.495 nan 8.280 nan 0.000 0.489 295 R N 3.026 123.529 120.500 0.004 0.000 2.265 295 R HA 0.282 4.622 4.340 -0.000 0.000 0.319 295 R C -0.064 176.124 176.300 -0.187 0.000 1.006 295 R CA -0.122 55.926 56.100 -0.087 0.000 0.880 295 R CB 0.072 30.355 30.300 -0.029 0.000 1.077 295 R HN 0.754 nan 8.270 nan 0.000 0.454 296 N N 2.762 121.333 118.700 -0.214 0.000 2.708 296 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 296 N C 0.250 175.606 175.510 -0.257 0.000 1.046 296 N CA 0.243 53.179 53.050 -0.190 0.000 0.715 296 N CB -0.576 37.843 38.487 -0.113 0.000 0.895 296 N HN 1.051 nan 8.380 nan 0.000 0.545 297 G N -0.574 107.937 108.800 -0.481 0.000 2.244 297 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 297 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 297 G C 0.030 174.784 174.900 -0.242 0.000 1.002 297 G CA 1.020 45.843 45.100 -0.461 0.000 0.740 297 G HN 0.474 nan 8.290 nan 0.000 0.516 298 L N -1.006 120.069 121.223 -0.247 0.000 2.381 298 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 298 L C 0.108 177.069 176.870 0.152 0.000 0.997 298 L CA -1.229 53.616 54.840 0.009 0.000 0.818 298 L CB 2.263 44.307 42.059 -0.024 0.000 1.310 298 L HN 0.044 nan 8.230 nan 0.000 0.416 299 C N 3.423 122.881 119.300 0.263 0.000 2.200 299 C HA 0.545 5.005 4.460 -0.000 0.000 0.328 299 C C 0.353 175.438 174.990 0.158 0.000 1.148 299 C CA -0.723 58.483 59.018 0.313 0.000 1.624 299 C CB -0.433 27.521 27.740 0.357 0.000 2.167 299 C HN 0.501 nan 8.230 nan 0.000 0.484 300 V N 1.515 121.514 119.914 0.141 0.000 2.876 300 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 300 V C -0.573 175.605 176.094 0.140 0.000 1.085 300 V CA -0.698 61.660 62.300 0.095 0.000 0.945 300 V CB 1.985 33.846 31.823 0.063 0.000 1.017 300 V HN 0.675 nan 8.190 nan 0.000 0.428 301 D N 1.608 122.070 120.400 0.103 0.000 2.511 301 D HA 0.195 4.835 4.640 -0.000 0.000 0.276 301 D C 1.025 177.447 176.300 0.203 0.000 1.220 301 D CA 0.051 54.139 54.000 0.146 0.000 1.077 301 D CB 0.594 41.425 40.800 0.051 0.000 1.126 301 D HN 0.846 nan 8.370 nan 0.000 0.583 302 E N -0.685 119.654 120.200 0.232 0.000 2.333 302 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 302 E C 0.623 177.253 176.600 0.050 0.000 1.007 302 E CA 0.764 57.245 56.400 0.135 0.000 0.845 302 E CB -0.388 29.402 29.700 0.152 0.000 0.766 302 E HN 0.295 nan 8.360 nan 0.000 0.507 303 N N 0.491 119.220 118.700 0.050 0.000 2.422 303 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 303 N C 1.208 176.726 175.510 0.013 0.000 1.080 303 N CA 1.028 54.093 53.050 0.025 0.000 0.893 303 N CB 1.027 39.530 38.487 0.026 0.000 0.973 303 N HN 0.465 nan 8.380 nan 0.000 0.456 304 G N 0.322 109.134 108.800 0.019 0.000 2.176 304 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 304 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 304 G C -0.011 174.891 174.900 0.003 0.000 0.986 304 G CA 0.081 45.184 45.100 0.004 0.000 0.643 304 G HN 0.280 nan 8.290 nan 0.000 0.522 305 T N 1.913 116.476 114.554 0.015 0.000 2.769 305 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 305 T C 0.573 175.277 174.700 0.007 0.000 0.931 305 T CA -0.037 62.069 62.100 0.010 0.000 1.139 305 T CB 1.461 70.344 68.868 0.025 0.000 0.881 305 T HN 0.664 nan 8.240 nan 0.000 0.532 306 L N 4.510 125.719 121.223 -0.024 0.000 2.597 306 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 306 L C 0.661 177.528 176.870 -0.004 0.000 1.157 306 L CA 0.885 55.698 54.840 -0.046 0.000 0.928 306 L CB 0.175 42.141 42.059 -0.155 0.000 1.216 306 L HN 0.592 nan 8.230 nan 0.000 0.481 307 S N 3.587 119.311 115.700 0.039 0.000 2.651 307 S HA 0.713 5.183 4.470 -0.000 0.000 0.246 307 S C 0.201 174.848 174.600 0.079 0.000 1.039 307 S CA 0.001 58.232 58.200 0.051 0.000 1.013 307 S CB 0.197 63.402 63.200 0.009 0.000 0.861 307 S HN 1.092 nan 8.310 nan 0.000 0.485 308 G N 0.716 109.615 108.800 0.164 0.000 2.339 308 G HA2 0.397 4.356 3.960 -0.000 0.000 0.302 308 G HA3 0.397 4.356 3.960 -0.000 0.000 0.302 308 G C -1.450 173.602 174.900 0.253 0.000 1.425 308 G CA -0.545 44.662 45.100 0.178 0.000 0.899 308 G HN 0.116 nan 8.290 nan 0.000 0.619 309 S N -1.545 114.219 115.700 0.106 0.000 2.568 309 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 309 S C 0.868 175.464 174.600 -0.005 0.000 1.082 309 S CA 0.521 58.766 58.200 0.075 0.000 1.009 309 S CB 1.590 64.710 63.200 -0.134 0.000 1.069 309 S HN 1.962 nan 8.310 nan 0.000 0.500 310 S N 3.655 119.374 115.700 0.031 0.000 2.855 310 S HA 0.343 4.813 4.470 -0.000 0.000 0.249 310 S C 0.155 174.745 174.600 -0.016 0.000 1.033 310 S CA -0.524 57.650 58.200 -0.043 0.000 1.038 310 S CB -0.299 62.902 63.200 0.001 0.000 0.960 310 S HN 0.642 nan 8.310 nan 0.000 0.548 311 L N 3.317 124.532 121.223 -0.013 0.000 2.452 311 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 311 L C 0.419 177.266 176.870 -0.037 0.000 1.188 311 L CA 0.381 55.213 54.840 -0.013 0.000 0.821 311 L CB 1.309 43.356 42.059 -0.019 0.000 1.102 311 L HN 0.555 nan 8.230 nan 0.000 0.470 312 T N 0.309 114.846 114.554 -0.029 0.000 2.908 312 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 312 T C 1.088 175.764 174.700 -0.040 0.000 1.034 312 T CA -0.981 61.103 62.100 -0.026 0.000 1.010 312 T CB 1.621 70.486 68.868 -0.005 0.000 1.068 312 T HN 0.467 nan 8.240 nan 0.000 0.481 313 M N 1.361 120.948 119.600 -0.022 0.000 2.149 313 M HA -0.023 4.457 4.480 -0.000 0.000 0.261 313 M C 2.165 178.307 176.300 -0.262 0.000 1.064 313 M CA 1.631 56.857 55.300 -0.124 0.000 1.102 313 M CB -1.406 31.176 32.600 -0.030 0.000 1.369 313 M HN 0.769 nan 8.290 nan 0.000 0.408 314 I N -1.105 119.435 120.570 -0.049 0.000 2.315 314 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 314 I C 2.036 178.035 176.117 -0.196 0.000 1.117 314 I CA 1.245 62.502 61.300 -0.071 0.000 1.404 314 I CB -0.835 37.221 38.000 0.095 0.000 1.071 314 I HN 0.291 nan 8.210 nan 0.000 0.419 315 E N 1.691 121.817 120.200 -0.124 0.000 2.072 315 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 315 E C 2.449 178.947 176.600 -0.169 0.000 0.985 315 E CA 1.195 57.520 56.400 -0.126 0.000 0.801 315 E CB -0.345 29.328 29.700 -0.044 0.000 0.750 315 E HN 0.640 nan 8.360 nan 0.000 0.452 316 G N 0.922 109.626 108.800 -0.160 0.000 2.418 316 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 316 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 316 G C 1.746 176.503 174.900 -0.237 0.000 1.158 316 G CA 0.689 45.702 45.100 -0.145 0.000 0.771 316 G HN 0.118 nan 8.290 nan 0.000 0.545 317 V N 0.632 120.324 119.914 -0.370 0.000 2.295 317 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 317 V C 2.823 178.566 176.094 -0.584 0.000 1.049 317 V CA 2.216 64.246 62.300 -0.448 0.000 1.024 317 V CB -0.456 31.035 31.823 -0.555 0.000 0.648 317 V HN 0.403 nan 8.190 nan 0.000 0.447 318 R N 0.163 120.176 120.500 -0.811 0.000 2.083 318 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 318 R C 2.199 178.117 176.300 -0.636 0.000 1.137 318 R CA 2.031 57.384 56.100 -1.244 0.000 0.951 318 R CB -0.313 29.409 30.300 -0.963 0.000 0.851 318 R HN 0.536 nan 8.270 nan 0.000 0.434 319 N N 0.812 119.319 118.700 -0.321 0.000 2.166 319 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 319 N C 1.914 177.317 175.510 -0.179 0.000 1.019 319 N CA 1.097 54.085 53.050 -0.104 0.000 0.856 319 N CB -0.265 38.302 38.487 0.133 0.000 0.993 319 N HN 0.265 nan 8.380 nan 0.000 0.426 320 L N 0.287 121.414 121.223 -0.160 0.000 2.083 320 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 320 L C 2.194 178.971 176.870 -0.155 0.000 1.083 320 L CA 0.672 55.444 54.840 -0.114 0.000 0.752 320 L CB -0.355 41.652 42.059 -0.088 0.000 0.899 320 L HN -0.024 nan 8.230 nan 0.000 0.433 321 V N 0.547 120.332 119.914 -0.215 0.000 2.244 321 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 321 V C 2.381 178.365 176.094 -0.183 0.000 1.042 321 V CA 2.209 64.418 62.300 -0.152 0.000 1.006 321 V CB -0.541 31.221 31.823 -0.102 0.000 0.641 321 V HN 0.632 nan 8.190 nan 0.000 0.446 322 E N -1.388 118.618 120.200 -0.323 0.000 2.442 322 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 322 E C 1.558 177.808 176.600 -0.583 0.000 1.030 322 E CA 0.785 56.934 56.400 -0.418 0.000 0.869 322 E CB -0.125 29.291 29.700 -0.474 0.000 0.857 322 E HN 0.697 nan 8.360 nan 0.000 0.505 323 H N -0.633 118.219 119.070 -0.363 0.000 2.885 323 H HA 0.258 4.814 4.556 -0.000 0.000 0.260 323 H C 0.884 175.959 175.328 -0.421 0.000 0.985 323 H CA 0.109 55.831 56.048 -0.543 0.000 1.210 323 H CB 0.694 29.689 29.762 -1.278 0.000 1.466 323 H HN 0.229 nan 8.280 nan 0.000 0.493 324 C N 0.381 119.566 119.300 -0.191 0.000 3.104 324 C HA 0.374 4.834 4.460 -0.000 0.000 0.284 324 C C 1.648 176.619 174.990 -0.031 0.000 1.326 324 C CA 0.244 59.223 59.018 -0.064 0.000 1.725 324 C CB -0.431 27.305 27.740 -0.006 0.000 2.156 324 C HN 0.744 nan 8.230 nan 0.000 0.638 325 G N 2.104 110.872 108.800 -0.053 0.000 2.305 325 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 325 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 325 G C -0.171 174.726 174.900 -0.006 0.000 1.036 325 G CA 0.216 45.301 45.100 -0.025 0.000 0.887 325 G HN 0.652 nan 8.290 nan 0.000 0.505 326 I N 0.655 121.218 120.570 -0.012 0.000 2.354 326 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 326 I C 0.987 177.111 176.117 0.010 0.000 0.989 326 I CA -0.738 60.566 61.300 0.007 0.000 1.188 326 I CB 1.668 39.672 38.000 0.007 0.000 1.342 326 I HN 0.277 nan 8.210 nan 0.000 0.457 327 A N 5.002 127.840 122.820 0.030 0.000 2.483 327 A HA 0.069 4.389 4.320 -0.000 0.000 0.238 327 A C 1.033 178.643 177.584 0.043 0.000 1.070 327 A CA -0.269 51.798 52.037 0.050 0.000 0.770 327 A CB 0.287 19.330 19.000 0.071 0.000 1.008 327 A HN 0.830 nan 8.150 nan 0.000 0.497 328 L N 1.377 122.653 121.223 0.087 0.000 2.043 328 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 328 L C 2.166 178.995 176.870 -0.068 0.000 1.075 328 L CA 3.028 57.926 54.840 0.098 0.000 0.752 328 L CB -0.792 41.407 42.059 0.233 0.000 0.891 328 L HN 0.910 nan 8.230 nan 0.000 0.432 329 D N -1.111 119.226 120.400 -0.105 0.000 2.117 329 D HA -0.288 4.352 4.640 -0.000 0.000 0.197 329 D C 1.923 178.038 176.300 -0.309 0.000 0.987 329 D CA 1.540 55.222 54.000 -0.529 0.000 0.829 329 D CB -0.418 40.232 40.800 -0.251 0.000 0.961 329 D HN 0.541 nan 8.370 nan 0.000 0.460 330 E N 0.703 120.848 120.200 -0.092 0.000 2.106 330 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 330 E C 2.178 178.721 176.600 -0.095 0.000 0.984 330 E CA 0.648 57.026 56.400 -0.036 0.000 0.806 330 E CB -0.200 29.529 29.700 0.048 0.000 0.750 330 E HN 0.162 nan 8.360 nan 0.000 0.458 331 V N 0.447 120.301 119.914 -0.099 0.000 2.343 331 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 331 V C 2.199 178.192 176.094 -0.168 0.000 1.051 331 V CA 1.258 63.491 62.300 -0.111 0.000 1.036 331 V CB -0.456 31.306 31.823 -0.101 0.000 0.654 331 V HN 0.291 nan 8.190 nan 0.000 0.451 332 L N -0.081 121.013 121.223 -0.216 0.000 2.046 332 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 332 L C 2.573 179.394 176.870 -0.081 0.000 1.077 332 L CA 1.818 56.564 54.840 -0.156 0.000 0.747 332 L CB -1.048 40.749 42.059 -0.436 0.000 0.896 332 L HN 0.278 nan 8.230 nan 0.000 0.432 333 R N -1.425 118.967 120.500 -0.180 0.000 2.096 333 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 333 R C 2.175 178.117 176.300 -0.596 0.000 1.127 333 R CA 1.335 57.173 56.100 -0.437 0.000 0.968 333 R CB -0.371 29.444 30.300 -0.808 0.000 0.861 333 R HN 0.333 nan 8.270 nan 0.000 0.440 334 M N -0.192 119.185 119.600 -0.371 0.000 2.358 334 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 334 M C 1.840 178.130 176.300 -0.017 0.000 1.064 334 M CA 1.364 56.627 55.300 -0.062 0.000 1.093 334 M CB 0.110 32.726 32.600 0.027 0.000 1.401 334 M HN 0.197 nan 8.290 nan 0.000 0.440 335 A N -1.006 121.765 122.820 -0.082 0.000 2.390 335 A HA 0.134 4.454 4.320 -0.000 0.000 0.232 335 A C 1.587 179.229 177.584 0.097 0.000 1.233 335 A CA 0.823 52.825 52.037 -0.059 0.000 0.907 335 A CB -0.217 18.577 19.000 -0.343 0.000 0.967 335 A HN 0.497 nan 8.150 nan 0.000 0.512 336 T N -3.997 110.603 114.554 0.077 0.000 3.422 336 T HA 0.115 4.465 4.350 -0.000 0.000 0.179 336 T C 1.494 176.229 174.700 0.059 0.000 0.946 336 T CA 0.590 62.757 62.100 0.113 0.000 1.025 336 T CB -0.842 68.121 68.868 0.160 0.000 1.298 336 T HN 0.151 nan 8.240 nan 0.000 0.312 337 L N 0.955 122.174 121.223 -0.008 0.000 1.990 337 L HA -0.014 4.326 4.340 -0.000 0.000 0.213 337 L C 2.475 179.466 176.870 0.202 0.000 1.072 337 L CA 2.079 56.931 54.840 0.020 0.000 0.755 337 L CB -1.271 40.733 42.059 -0.092 0.000 0.889 337 L HN 0.429 nan 8.230 nan 0.000 0.432 338 Y N 0.452 120.815 120.300 0.105 0.000 2.114 338 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 338 Y C -0.113 175.851 175.900 0.106 0.000 1.143 338 Y CA 0.979 59.185 58.100 0.177 0.000 1.135 338 Y CB -2.840 35.746 38.460 0.210 0.000 0.980 338 Y HN 0.332 nan 8.280 nan 0.000 0.499 339 P HA -0.077 nan 4.420 nan 0.000 0.221 339 P C 1.313 178.621 177.300 0.014 0.000 1.150 339 P CA 1.974 65.155 63.100 0.135 0.000 0.800 339 P CB -0.043 31.739 31.700 0.136 0.000 0.787 340 A N 1.026 123.869 122.820 0.038 0.000 1.898 340 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 340 A C 2.396 179.950 177.584 -0.050 0.000 1.181 340 A CA 1.215 53.251 52.037 -0.003 0.000 0.620 340 A CB -1.049 17.966 19.000 0.026 0.000 0.819 340 A HN 0.079 nan 8.150 nan 0.000 0.442 341 R N -0.607 119.869 120.500 -0.040 0.000 2.148 341 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 341 R C 2.320 178.403 176.300 -0.362 0.000 1.088 341 R CA 0.928 56.964 56.100 -0.106 0.000 0.985 341 R CB -0.359 29.961 30.300 0.033 0.000 0.880 341 R HN 0.506 nan 8.270 nan 0.000 0.451 342 A N 1.816 124.307 122.820 -0.547 0.000 1.969 342 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 342 A C 1.997 179.377 177.584 -0.340 0.000 1.169 342 A CA 0.992 52.599 52.037 -0.717 0.000 0.635 342 A CB -0.328 18.431 19.000 -0.402 0.000 0.810 342 A HN 0.421 nan 8.150 nan 0.000 0.445 343 I N -5.016 115.405 120.570 -0.249 0.000 3.976 343 I HA 0.492 4.662 4.170 -0.000 0.000 0.337 343 I C 1.077 177.110 176.117 -0.141 0.000 1.359 343 I CA 0.399 61.573 61.300 -0.210 0.000 1.098 343 I CB -0.120 37.754 38.000 -0.210 0.000 1.027 343 I HN 0.292 nan 8.210 nan 0.000 0.394 344 G N 2.559 111.284 108.800 -0.125 0.000 2.176 344 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 344 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 344 G C 0.563 175.429 174.900 -0.056 0.000 1.024 344 G CA 0.418 45.471 45.100 -0.078 0.000 0.755 344 G HN 0.849 nan 8.290 nan 0.000 0.507 345 V N -1.870 118.012 119.914 -0.053 0.000 3.319 345 V HA 0.441 4.561 4.120 -0.000 0.000 0.317 345 V C 1.795 177.879 176.094 -0.016 0.000 1.411 345 V CA 1.004 63.283 62.300 -0.034 0.000 1.112 345 V CB 0.798 32.599 31.823 -0.037 0.000 1.031 345 V HN 0.444 nan 8.190 nan 0.000 0.448 346 E N 1.913 122.106 120.200 -0.011 0.000 2.409 346 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 346 E C 1.680 178.288 176.600 0.013 0.000 1.024 346 E CA 1.386 57.792 56.400 0.010 0.000 0.861 346 E CB -0.111 29.605 29.700 0.027 0.000 0.788 346 E HN 0.756 nan 8.360 nan 0.000 0.521 347 K N 1.460 121.862 120.400 0.003 0.000 2.283 347 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 347 K C 1.983 178.584 176.600 0.001 0.000 1.048 347 K CA 1.395 57.684 56.287 0.003 0.000 0.948 347 K CB 0.104 32.602 32.500 -0.003 0.000 0.742 347 K HN 0.257 nan 8.250 nan 0.000 0.458 348 R N -1.408 119.092 120.500 -0.000 0.000 2.526 348 R HA 0.166 4.506 4.340 -0.000 0.000 0.346 348 R C 0.975 177.276 176.300 0.001 0.000 0.926 348 R CA -0.104 55.995 56.100 -0.001 0.000 1.147 348 R CB 0.266 30.563 30.300 -0.005 0.000 1.629 348 R HN 0.088 nan 8.270 nan 0.000 0.516 349 L N -0.602 120.624 121.223 0.005 0.000 2.885 349 L HA 0.392 4.732 4.340 -0.000 0.000 0.251 349 L C 1.947 178.827 176.870 0.017 0.000 1.071 349 L CA 0.626 55.472 54.840 0.010 0.000 0.956 349 L CB 0.553 42.619 42.059 0.011 0.000 1.483 349 L HN 0.304 nan 8.230 nan 0.000 0.525 350 G N 0.530 109.341 108.800 0.017 0.000 2.559 350 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 350 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 350 G C 0.734 175.624 174.900 -0.015 0.000 1.126 350 G CA 1.347 46.457 45.100 0.017 0.000 0.778 350 G HN 0.390 nan 8.290 nan 0.000 0.543 351 T N -3.273 111.267 114.554 -0.022 0.000 2.804 351 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 351 T C -1.174 173.501 174.700 -0.042 0.000 1.099 351 T CA -0.915 61.145 62.100 -0.066 0.000 1.011 351 T CB 1.990 70.823 68.868 -0.060 0.000 1.291 351 T HN -0.198 nan 8.240 nan 0.000 0.523 352 L N 1.755 122.937 121.223 -0.069 0.000 2.314 352 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 352 L C 0.149 176.995 176.870 -0.040 0.000 1.068 352 L CA -0.140 54.669 54.840 -0.051 0.000 0.894 352 L CB -0.302 41.718 42.059 -0.065 0.000 1.275 352 L HN 1.130 nan 8.230 nan 0.000 0.432 353 A N 2.487 125.292 122.820 -0.025 0.000 2.594 353 A HA 0.895 5.215 4.320 -0.000 0.000 0.291 353 A C -0.595 176.975 177.584 -0.023 0.000 1.105 353 A CA -0.379 51.645 52.037 -0.021 0.000 0.694 353 A CB 0.936 19.932 19.000 -0.006 0.000 1.291 353 A HN 0.605 nan 8.150 nan 0.000 0.410 354 A N -0.247 122.559 122.820 -0.024 0.000 2.548 354 A HA 0.484 4.804 4.320 -0.000 0.000 0.247 354 A C 1.621 179.192 177.584 -0.021 0.000 1.067 354 A CA 1.298 53.320 52.037 -0.025 0.000 0.757 354 A CB -0.849 18.137 19.000 -0.023 0.000 0.996 354 A HN 2.849 nan 8.150 nan 0.000 0.504 355 G N 1.937 110.723 108.800 -0.023 0.000 2.268 355 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.240 355 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.240 355 G C 0.420 175.311 174.900 -0.016 0.000 1.010 355 G CA 0.420 45.509 45.100 -0.018 0.000 0.618 355 G HN 0.778 nan 8.290 nan 0.000 0.516 356 K N 1.013 121.404 120.400 -0.015 0.000 2.258 356 K HA 0.499 4.819 4.320 -0.000 0.000 0.264 356 K C 0.936 177.528 176.600 -0.013 0.000 1.007 356 K CA -0.418 55.862 56.287 -0.011 0.000 0.941 356 K CB 1.304 33.798 32.500 -0.009 0.000 0.966 356 K HN 0.209 nan 8.250 nan 0.000 0.480 357 V N 1.703 121.613 119.914 -0.007 0.000 2.673 357 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 357 V C 0.935 177.026 176.094 -0.005 0.000 1.046 357 V CA -0.134 62.163 62.300 -0.004 0.000 1.126 357 V CB 0.655 32.479 31.823 0.002 0.000 0.934 357 V HN 0.806 nan 8.190 nan 0.000 0.487 358 A N 4.769 127.585 122.820 -0.006 0.000 3.048 358 A HA 0.252 4.572 4.320 -0.000 0.000 0.264 358 A C 0.326 177.917 177.584 0.012 0.000 1.796 358 A CA -0.126 51.908 52.037 -0.006 0.000 1.445 358 A CB -1.131 17.861 19.000 -0.013 0.000 1.074 358 A HN 0.787 nan 8.150 nan 0.000 0.621 359 N N 0.727 119.433 118.700 0.010 0.000 2.476 359 N HA 0.671 5.411 4.740 -0.000 0.000 0.257 359 N C -0.895 174.615 175.510 0.000 0.000 0.970 359 N CA -0.122 52.936 53.050 0.013 0.000 0.938 359 N CB 1.293 39.791 38.487 0.019 0.000 1.144 359 N HN 0.332 nan 8.380 nan 0.000 0.500 360 L N -0.056 121.162 121.223 -0.007 0.000 2.301 360 L HA 0.765 5.105 4.340 -0.000 0.000 0.249 360 L C 0.238 177.070 176.870 -0.062 0.000 1.069 360 L CA -0.740 54.084 54.840 -0.027 0.000 0.865 360 L CB 1.786 43.844 42.059 -0.002 0.000 1.467 360 L HN 0.264 nan 8.230 nan 0.000 0.419 361 T N -0.560 113.941 114.554 -0.088 0.000 2.942 361 T HA 0.857 5.207 4.350 -0.000 0.000 0.327 361 T C -2.038 172.638 174.700 -0.040 0.000 1.360 361 T CA -0.134 61.905 62.100 -0.101 0.000 1.055 361 T CB 1.508 70.202 68.868 -0.290 0.000 1.261 361 T HN 0.953 nan 8.240 nan 0.000 0.485 362 A N 3.143 125.963 122.820 -0.000 0.000 2.386 362 A HA 0.957 5.277 4.320 -0.000 0.000 0.311 362 A C -1.291 176.326 177.584 0.055 0.000 1.068 362 A CA -0.742 51.252 52.037 -0.071 0.000 0.743 362 A CB 0.779 19.738 19.000 -0.068 0.000 1.258 362 A HN 0.979 nan 8.150 nan 0.000 0.429 363 F N -0.585 119.386 119.950 0.035 0.000 2.643 363 F HA 0.816 5.343 4.527 -0.000 0.000 0.314 363 F C 0.216 176.010 175.800 -0.011 0.000 1.096 363 F CA -0.491 57.532 58.000 0.039 0.000 0.953 363 F CB 1.027 40.095 39.000 0.113 0.000 1.345 363 F HN 0.621 nan 8.300 nan 0.000 0.468 364 T N -2.333 112.333 114.554 0.185 0.000 2.847 364 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 364 T C -2.197 172.503 174.700 -0.001 0.000 0.984 364 T CA -1.904 60.218 62.100 0.037 0.000 0.988 364 T CB 1.370 70.253 68.868 0.025 0.000 1.040 364 T HN 0.442 nan 8.240 nan 0.000 0.528 365 P HA -0.092 nan 4.420 nan 0.000 0.218 365 P C 0.917 177.982 177.300 -0.392 0.000 1.146 365 P CA 1.106 64.062 63.100 -0.240 0.000 0.813 365 P CB -0.062 31.545 31.700 -0.154 0.000 0.778 366 D N -1.584 118.703 120.400 -0.187 0.000 2.370 366 D HA -0.039 4.601 4.640 -0.000 0.000 0.230 366 D C -0.178 176.169 176.300 0.079 0.000 1.143 366 D CA -0.569 53.390 54.000 -0.068 0.000 0.834 366 D CB -0.945 39.871 40.800 0.026 0.000 0.944 366 D HN 0.127 nan 8.370 nan 0.000 0.504 367 F N -0.277 119.735 119.950 0.103 0.000 3.080 367 F HA -0.217 4.310 4.527 -0.000 0.000 0.292 367 F C 0.110 175.946 175.800 0.061 0.000 0.891 367 F CA 0.300 58.317 58.000 0.029 0.000 1.086 367 F CB -1.771 37.174 39.000 -0.092 0.000 1.095 367 F HN -0.001 nan 8.300 nan 0.000 0.633 368 K N 1.286 121.820 120.400 0.223 0.000 2.265 368 K HA 0.461 4.780 4.320 -0.000 0.000 0.267 368 K C 0.327 177.056 176.600 0.214 0.000 0.994 368 K CA -0.755 55.640 56.287 0.180 0.000 0.860 368 K CB 1.523 34.094 32.500 0.119 0.000 1.099 368 K HN 0.000 nan 8.250 nan 0.000 0.448 369 I N 3.246 123.932 120.570 0.193 0.000 2.683 369 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 369 I C 1.630 177.820 176.117 0.120 0.000 1.175 369 I CA 0.820 62.231 61.300 0.185 0.000 1.429 369 I CB 0.153 38.232 38.000 0.133 0.000 1.371 369 I HN 0.696 nan 8.210 nan 0.000 0.569 370 T N 2.700 117.315 114.554 0.102 0.000 2.954 370 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 370 T C 0.582 175.302 174.700 0.033 0.000 0.983 370 T CA -0.130 62.003 62.100 0.054 0.000 0.941 370 T CB 0.738 69.628 68.868 0.036 0.000 1.141 370 T HN 0.533 nan 8.240 nan 0.000 0.500 371 K N 0.411 120.832 120.400 0.035 0.000 2.562 371 K HA 0.599 4.919 4.320 -0.000 0.000 0.267 371 K C -1.759 174.847 176.600 0.010 0.000 0.938 371 K CA -0.597 55.700 56.287 0.017 0.000 0.840 371 K CB 2.549 35.055 32.500 0.011 0.000 1.390 371 K HN -0.049 nan 8.250 nan 0.000 0.428 372 T N 2.178 116.736 114.554 0.006 0.000 3.011 372 T HA 0.488 4.838 4.350 -0.000 0.000 0.303 372 T C -0.846 173.860 174.700 0.010 0.000 0.997 372 T CA -0.565 61.531 62.100 -0.006 0.000 1.007 372 T CB 0.665 69.528 68.868 -0.007 0.000 1.017 372 T HN 0.341 nan 8.240 nan 0.000 0.443 373 I N 2.867 123.446 120.570 0.015 0.000 2.433 373 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 373 I C -0.668 175.470 176.117 0.035 0.000 1.001 373 I CA -1.161 60.163 61.300 0.040 0.000 1.119 373 I CB 2.031 40.076 38.000 0.074 0.000 1.289 373 I HN 0.242 nan 8.210 nan 0.000 0.438 374 V N 5.865 125.805 119.914 0.042 0.000 2.443 374 V HA 0.335 4.455 4.120 -0.000 0.000 0.293 374 V C 0.070 176.191 176.094 0.045 0.000 1.021 374 V CA -0.706 61.619 62.300 0.041 0.000 0.848 374 V CB 1.377 33.226 31.823 0.043 0.000 0.998 374 V HN 0.891 nan 8.190 nan 0.000 0.424 375 N N 4.112 122.835 118.700 0.039 0.000 2.735 375 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 375 N C 1.228 176.767 175.510 0.048 0.000 1.083 375 N CA 1.487 54.558 53.050 0.035 0.000 0.703 375 N CB -0.975 37.531 38.487 0.032 0.000 1.005 375 N HN 1.527 nan 8.380 nan 0.000 0.550 376 G N -1.052 107.786 108.800 0.063 0.000 2.304 376 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 376 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 376 G C 0.045 175.049 174.900 0.173 0.000 1.014 376 G CA 0.382 45.551 45.100 0.116 0.000 0.619 376 G HN 0.487 nan 8.290 nan 0.000 0.525 377 N N 1.467 120.227 118.700 0.100 0.000 2.444 377 N HA 0.367 5.107 4.740 -0.000 0.000 0.271 377 N C -0.046 175.493 175.510 0.048 0.000 1.069 377 N CA -0.076 53.015 53.050 0.068 0.000 0.965 377 N CB 1.484 39.997 38.487 0.043 0.000 1.092 377 N HN 0.657 nan 8.380 nan 0.000 0.476 378 E N 1.729 121.938 120.200 0.016 0.000 2.265 378 E HA 0.051 4.401 4.350 -0.000 0.000 0.272 378 E C 0.258 176.858 176.600 -0.000 0.000 1.067 378 E CA -0.191 56.210 56.400 0.002 0.000 0.900 378 E CB 0.674 30.349 29.700 -0.042 0.000 1.017 378 E HN 0.311 nan 8.360 nan 0.000 0.431 379 V N 4.923 124.842 119.914 0.009 0.000 3.621 379 V HA 0.188 4.308 4.120 -0.000 0.000 0.263 379 V C -0.300 175.797 176.094 0.005 0.000 1.272 379 V CA 0.292 62.597 62.300 0.008 0.000 1.080 379 V CB 0.970 32.802 31.823 0.015 0.000 0.816 379 V HN 0.450 nan 8.190 nan 0.000 0.451 380 V N 0.859 120.776 119.914 0.006 0.000 2.483 380 V HA 0.569 4.689 4.120 -0.000 0.000 0.297 380 V C -0.559 175.539 176.094 0.006 0.000 1.027 380 V CA -0.213 62.092 62.300 0.008 0.000 0.855 380 V CB 1.793 33.624 31.823 0.013 0.000 0.995 380 V HN 0.358 nan 8.190 nan 0.000 0.424 381 T N 5.143 119.700 114.554 0.005 0.000 2.949 381 T HA 0.583 4.933 4.350 -0.000 0.000 0.300 381 T C -0.749 173.956 174.700 0.009 0.000 0.988 381 T CA -0.619 61.483 62.100 0.003 0.000 0.993 381 T CB 1.554 70.417 68.868 -0.008 0.000 0.984 381 T HN 0.551 nan 8.240 nan 0.000 0.442 382 Q N 0.000 119.810 119.800 0.016 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 382 Q CB 0.000 28.758 28.738 0.032 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481