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 1j32_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAARVESV SPSMTLIIDA KAKAMKAEGI DVCSFSAGEP DFNTPKHIVE DATA SEQUENCE AAKAALEQGK TRYGPAAGEP RLREAIAQKL QRDNGLCYGA DNILVTNGGK DATA SEQUENCE QSIFNLMLAM IEPGDEVIIP APFWVSYPEM VKLAEGTPVI LPTTVETQFK DATA SEQUENCE VSPEQIRQAI TPKTKLLVFN TPSNPTGMVY TPDEVRAIAQ VAVEAGLWVL DATA SEQUENCE SDEIYEKILY DDAQHLSIGA ASPEAYERSV VCSGFAKTYA MTGWRVGFLA DATA SEQUENCE GPVPLVKAAT KIQGHSTSNV CTFAQYGAIA AYENSQDCVQ EMLAAFAERR DATA SEQUENCE RYMLDALNAM PGLECPKPDG AFYMFPSIAK TGRSSLDFCS ELLDQHQVAT DATA SEQUENCE VPGAAFGADD CIRLSYATDL DTIKRGMERL EKFLHGIL 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.072 122.472 120.400 -0.000 0.000 2.156 2 K HA 0.615 4.935 4.320 0.000 0.000 0.271 2 K C -0.388 176.212 176.600 0.000 0.000 0.995 2 K CA -0.479 55.808 56.287 -0.000 0.000 0.890 2 K CB 1.466 33.966 32.500 -0.000 0.000 1.073 2 K HN -0.006 nan 8.250 nan 0.000 0.454 3 L N 2.597 123.820 121.223 0.001 0.000 2.466 3 L HA 0.257 4.597 4.340 0.000 0.000 0.257 3 L C 0.762 177.634 176.870 0.003 0.000 1.189 3 L CA -0.028 54.813 54.840 0.002 0.000 0.813 3 L CB 0.332 42.392 42.059 0.001 0.000 1.118 3 L HN 0.843 nan 8.230 nan 0.000 0.471 4 A N 1.313 124.136 122.820 0.005 0.000 2.483 4 A HA 0.380 4.700 4.320 0.000 0.000 0.238 4 A C 1.279 178.866 177.584 0.005 0.000 1.070 4 A CA 0.412 52.452 52.037 0.005 0.000 0.770 4 A CB 0.145 19.151 19.000 0.009 0.000 1.008 4 A HN 0.954 nan 8.150 nan 0.000 0.497 5 A N 2.174 124.996 122.820 0.003 0.000 1.940 5 A HA -0.215 4.105 4.320 0.000 0.000 0.219 5 A C 2.146 179.732 177.584 0.004 0.000 1.176 5 A CA 1.958 53.996 52.037 0.002 0.000 0.631 5 A CB -0.586 18.414 19.000 0.000 0.000 0.814 5 A HN 1.026 nan 8.150 nan 0.000 0.446 6 R N -0.763 119.742 120.500 0.007 0.000 2.105 6 R HA -0.076 4.264 4.340 0.000 0.000 0.239 6 R C 1.776 178.086 176.300 0.017 0.000 1.135 6 R CA 1.777 57.884 56.100 0.012 0.000 0.967 6 R CB -0.976 29.335 30.300 0.019 0.000 0.861 6 R HN 0.285 nan 8.270 nan 0.000 0.442 7 V N 1.125 121.048 119.914 0.016 0.000 2.788 7 V HA -0.062 4.058 4.120 0.000 0.000 0.251 7 V C 1.669 177.766 176.094 0.004 0.000 1.068 7 V CA 1.436 63.743 62.300 0.013 0.000 1.090 7 V CB -0.067 31.763 31.823 0.012 0.000 0.710 7 V HN 0.414 nan 8.190 nan 0.000 0.467 8 E N 0.410 120.612 120.200 0.003 0.000 2.204 8 E HA -0.137 4.213 4.350 0.000 0.000 0.194 8 E C 2.180 178.779 176.600 -0.001 0.000 0.989 8 E CA 1.329 57.728 56.400 -0.000 0.000 0.824 8 E CB -0.090 29.610 29.700 0.000 0.000 0.756 8 E HN 0.804 nan 8.360 nan 0.000 0.477 9 S N 0.046 115.746 115.700 -0.000 0.000 2.489 9 S HA 0.005 4.475 4.470 0.000 0.000 0.228 9 S C 0.992 175.589 174.600 -0.005 0.000 0.995 9 S CA -0.214 57.985 58.200 -0.002 0.000 0.934 9 S CB -0.025 63.174 63.200 -0.001 0.000 0.771 9 S HN -0.099 nan 8.310 nan 0.000 0.522 10 V N 3.447 123.358 119.914 -0.005 0.000 2.529 10 V HA 0.164 4.284 4.120 0.000 0.000 0.292 10 V C 0.505 176.590 176.094 -0.017 0.000 1.028 10 V CA -0.197 62.096 62.300 -0.012 0.000 1.074 10 V CB 0.604 32.419 31.823 -0.012 0.000 0.958 10 V HN 0.433 nan 8.190 nan 0.000 0.481 11 S N 7.497 123.185 115.700 -0.020 0.000 2.564 11 S HA 0.283 4.753 4.470 0.000 0.000 0.278 11 S C -1.696 172.887 174.600 -0.029 0.000 1.333 11 S CA -0.636 57.553 58.200 -0.019 0.000 1.048 11 S CB 0.543 63.735 63.200 -0.013 0.000 0.900 11 S HN 0.788 nan 8.310 nan 0.000 0.505 12 P HA 0.169 nan 4.420 nan 0.000 0.274 12 P C -0.318 176.957 177.300 -0.042 0.000 1.237 12 P CA -0.445 62.637 63.100 -0.031 0.000 0.793 12 P CB 0.663 32.350 31.700 -0.022 0.000 0.977 13 S N 1.159 116.828 115.700 -0.051 0.000 2.549 13 S HA 0.085 4.555 4.470 0.000 0.000 0.286 13 S C 1.292 175.859 174.600 -0.055 0.000 1.314 13 S CA -0.282 57.877 58.200 -0.068 0.000 1.062 13 S CB -0.239 62.919 63.200 -0.069 0.000 0.865 13 S HN 0.387 nan 8.310 nan 0.000 0.498 14 M N 3.211 122.769 119.600 -0.070 0.000 2.556 14 M HA 0.021 4.501 4.480 0.000 0.000 0.245 14 M C 1.437 177.711 176.300 -0.043 0.000 1.128 14 M CA 0.560 55.829 55.300 -0.051 0.000 1.069 14 M CB -0.045 32.520 32.600 -0.059 0.000 1.469 14 M HN 0.875 nan 8.290 nan 0.000 0.494 15 T N -2.586 111.935 114.554 -0.054 0.000 3.215 15 T HA 0.188 4.538 4.350 0.000 0.000 0.271 15 T C 1.178 175.866 174.700 -0.021 0.000 1.012 15 T CA -0.279 61.801 62.100 -0.032 0.000 0.899 15 T CB 0.035 68.880 68.868 -0.039 0.000 1.089 15 T HN 0.025 nan 8.240 nan 0.000 0.552 16 L N 1.270 122.479 121.223 -0.023 0.000 1.994 16 L HA 0.177 4.517 4.340 0.000 0.000 0.208 16 L C 2.425 179.290 176.870 -0.010 0.000 1.071 16 L CA 1.597 56.426 54.840 -0.017 0.000 0.745 16 L CB -0.681 41.367 42.059 -0.019 0.000 0.892 16 L HN 0.382 nan 8.230 nan 0.000 0.431 17 I N -1.190 119.376 120.570 -0.007 0.000 2.179 17 I HA -0.323 3.847 4.170 0.000 0.000 0.242 17 I C 2.493 178.609 176.117 -0.001 0.000 1.088 17 I CA 1.424 62.722 61.300 -0.003 0.000 1.357 17 I CB -0.217 37.783 38.000 -0.001 0.000 1.051 17 I HN 0.228 nan 8.210 nan 0.000 0.409 18 I N 0.789 121.361 120.570 0.003 0.000 2.394 18 I HA -0.305 3.865 4.170 0.000 0.000 0.251 18 I C 1.880 178.000 176.117 0.006 0.000 1.136 18 I CA 1.626 62.931 61.300 0.007 0.000 1.425 18 I CB -0.163 37.848 38.000 0.019 0.000 1.079 18 I HN 0.217 nan 8.210 nan 0.000 0.425 19 D N 1.075 121.478 120.400 0.006 0.000 2.117 19 D HA -0.123 4.517 4.640 0.000 0.000 0.198 19 D C 2.221 178.522 176.300 0.001 0.000 0.982 19 D CA 1.446 55.450 54.000 0.006 0.000 0.828 19 D CB -0.147 40.656 40.800 0.004 0.000 0.967 19 D HN 0.465 nan 8.370 nan 0.000 0.464 20 A N 0.768 123.587 122.820 -0.002 0.000 1.898 20 A HA -0.190 4.130 4.320 0.000 0.000 0.216 20 A C 2.074 179.654 177.584 -0.006 0.000 1.181 20 A CA 1.654 53.688 52.037 -0.005 0.000 0.620 20 A CB -0.430 18.567 19.000 -0.006 0.000 0.819 20 A HN 0.158 nan 8.150 nan 0.000 0.442 21 K N -0.267 120.129 120.400 -0.006 0.000 2.026 21 K HA -0.085 4.235 4.320 0.000 0.000 0.208 21 K C 2.165 178.757 176.600 -0.012 0.000 1.048 21 K CA 1.237 57.518 56.287 -0.010 0.000 0.929 21 K CB -0.341 32.152 32.500 -0.011 0.000 0.713 21 K HN 0.350 nan 8.250 nan 0.000 0.439 22 A N 1.627 124.441 122.820 -0.010 0.000 1.902 22 A HA -0.224 4.096 4.320 0.000 0.000 0.217 22 A C 2.056 179.633 177.584 -0.013 0.000 1.181 22 A CA 1.935 53.964 52.037 -0.013 0.000 0.623 22 A CB -0.547 18.449 19.000 -0.007 0.000 0.818 22 A HN 0.420 nan 8.150 nan 0.000 0.443 23 K N -0.312 120.083 120.400 -0.008 0.000 2.032 23 K HA -0.113 4.207 4.320 0.000 0.000 0.209 23 K C 2.139 178.733 176.600 -0.010 0.000 1.048 23 K CA 1.386 57.668 56.287 -0.008 0.000 0.927 23 K CB -0.366 32.131 32.500 -0.004 0.000 0.712 23 K HN 0.352 nan 8.250 nan 0.000 0.441 24 A N 1.066 123.879 122.820 -0.010 0.000 1.902 24 A HA -0.159 4.161 4.320 0.000 0.000 0.217 24 A C 2.140 179.715 177.584 -0.014 0.000 1.181 24 A CA 1.753 53.783 52.037 -0.011 0.000 0.623 24 A CB -0.483 18.510 19.000 -0.011 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 M N -0.643 118.947 119.600 -0.016 0.000 2.117 25 M HA -0.185 4.295 4.480 0.000 0.000 0.262 25 M C 2.094 178.383 176.300 -0.019 0.000 1.065 25 M CA 1.826 57.114 55.300 -0.020 0.000 1.114 25 M CB -0.332 32.254 32.600 -0.024 0.000 1.361 25 M HN 0.321 nan 8.290 nan 0.000 0.408 26 K N 0.211 120.600 120.400 -0.019 0.000 2.097 26 K HA -0.036 4.284 4.320 0.000 0.000 0.205 26 K C 2.067 178.658 176.600 -0.015 0.000 1.050 26 K CA 1.302 57.577 56.287 -0.019 0.000 0.938 26 K CB -0.266 32.223 32.500 -0.019 0.000 0.718 26 K HN 0.289 nan 8.250 nan 0.000 0.442 27 A N 1.690 124.502 122.820 -0.013 0.000 2.019 27 A HA -0.182 4.138 4.320 0.000 0.000 0.219 27 A C 1.635 179.212 177.584 -0.011 0.000 1.164 27 A CA 1.366 53.397 52.037 -0.011 0.000 0.644 27 A CB -0.251 18.743 19.000 -0.010 0.000 0.805 27 A HN 0.300 nan 8.150 nan 0.000 0.449 28 E N -1.706 118.486 120.200 -0.012 0.000 2.442 28 E HA 0.233 4.583 4.350 0.000 0.000 0.195 28 E C 1.056 177.649 176.600 -0.013 0.000 1.030 28 E CA 0.290 56.683 56.400 -0.012 0.000 0.869 28 E CB -0.036 29.656 29.700 -0.013 0.000 0.857 28 E HN 0.739 nan 8.360 nan 0.000 0.505 29 G N 1.845 110.637 108.800 -0.014 0.000 2.132 29 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 29 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 29 G C 0.183 175.074 174.900 -0.015 0.000 1.000 29 G CA -0.245 44.847 45.100 -0.014 0.000 0.693 29 G HN 0.175 nan 8.290 nan 0.000 0.515 30 I N 0.890 121.449 120.570 -0.018 0.000 2.529 30 I HA 0.155 4.325 4.170 0.000 0.000 0.284 30 I C 0.405 176.509 176.117 -0.021 0.000 1.082 30 I CA -0.385 60.904 61.300 -0.019 0.000 1.406 30 I CB 0.817 38.804 38.000 -0.023 0.000 1.405 30 I HN 0.029 nan 8.210 nan 0.000 0.548 31 D N 6.734 127.124 120.400 -0.018 0.000 2.416 31 D HA 0.162 4.802 4.640 0.000 0.000 0.240 31 D C -0.701 175.585 176.300 -0.024 0.000 1.250 31 D CA 0.015 54.004 54.000 -0.019 0.000 0.967 31 D CB 0.367 41.161 40.800 -0.009 0.000 1.059 31 D HN 0.046 nan 8.370 nan 0.000 0.512 32 V N 3.798 123.688 119.914 -0.040 0.000 2.483 32 V HA 0.257 4.377 4.120 0.000 0.000 0.295 32 V C 0.270 176.304 176.094 -0.100 0.000 1.035 32 V CA -0.898 61.368 62.300 -0.057 0.000 0.896 32 V CB 1.702 33.490 31.823 -0.058 0.000 0.986 32 V HN 0.587 nan 8.190 nan 0.000 0.447 33 C N 3.956 123.176 119.300 -0.133 0.000 2.239 33 C HA 0.554 5.014 4.460 0.000 0.000 0.325 33 C C 0.797 175.487 174.990 -0.500 0.000 1.231 33 C CA -0.338 58.508 59.018 -0.287 0.000 1.652 33 C CB 0.228 27.858 27.740 -0.183 0.000 2.284 33 C HN 0.892 nan 8.230 nan 0.000 0.499 34 S N 2.038 117.409 115.700 -0.549 0.000 2.462 34 S HA 0.712 5.182 4.470 0.000 0.000 0.294 34 S C -0.419 173.790 174.600 -0.651 0.000 1.144 34 S CA -0.359 57.568 58.200 -0.455 0.000 1.088 34 S CB 0.229 63.318 63.200 -0.185 0.000 1.009 34 S HN 0.558 nan 8.310 nan 0.000 0.484 35 F N 2.492 122.497 119.950 0.092 0.000 2.814 35 F HA 0.362 4.889 4.527 0.000 0.000 0.326 35 F C 1.522 177.408 175.800 0.144 0.000 1.159 35 F CA -0.483 57.587 58.000 0.116 0.000 1.234 35 F CB 0.262 39.338 39.000 0.126 0.000 1.016 35 F HN 0.495 nan 8.300 nan 0.000 0.510 36 S N 0.050 115.881 115.700 0.219 0.000 2.524 36 S HA 0.313 4.783 4.470 0.000 0.000 0.216 36 S C 1.298 176.039 174.600 0.234 0.000 0.987 36 S CA 0.097 58.428 58.200 0.219 0.000 0.909 36 S CB -0.023 63.266 63.200 0.149 0.000 0.781 36 S HN 0.270 nan 8.310 nan 0.000 0.521 37 A N 1.224 124.171 122.820 0.212 0.000 2.561 37 A HA 0.441 4.761 4.320 0.000 0.000 0.234 37 A C 1.149 178.956 177.584 0.371 0.000 1.055 37 A CA 0.445 52.617 52.037 0.224 0.000 0.756 37 A CB -0.017 19.072 19.000 0.148 0.000 0.986 37 A HN 0.420 nan 8.150 nan 0.000 0.505 38 G N 1.215 110.242 108.800 0.379 0.000 3.690 38 G HA2 0.470 4.430 3.960 0.000 0.000 0.283 38 G HA3 0.470 4.430 3.960 0.000 0.000 0.283 38 G C 0.009 175.250 174.900 0.568 0.000 1.057 38 G CA 0.359 45.788 45.100 0.548 0.000 0.821 38 G HN 0.943 nan 8.290 nan 0.000 0.526 39 E N -0.213 120.234 120.200 0.411 0.000 2.413 39 E HA 0.522 4.872 4.350 0.000 0.000 0.277 39 E C -3.197 173.394 176.600 -0.014 0.000 0.958 39 E CA -2.258 54.321 56.400 0.298 0.000 0.779 39 E CB 1.615 31.451 29.700 0.226 0.000 1.278 39 E HN -0.145 nan 8.360 nan 0.000 0.456 40 P HA 0.007 nan 4.420 nan 0.000 0.270 40 P C -0.122 177.233 177.300 0.092 0.000 1.223 40 P CA -0.036 63.001 63.100 -0.105 0.000 0.785 40 P CB 0.487 32.246 31.700 0.099 0.000 0.923 41 D N 0.490 121.021 120.400 0.218 0.000 2.354 41 D HA -0.014 4.626 4.640 0.000 0.000 0.209 41 D C 0.321 176.756 176.300 0.225 0.000 1.015 41 D CA 0.302 54.416 54.000 0.190 0.000 0.867 41 D CB -0.238 40.648 40.800 0.143 0.000 0.933 41 D HN 0.172 nan 8.370 nan 0.000 0.520 42 F N 1.778 121.762 119.950 0.058 0.000 2.444 42 F HA 0.197 4.724 4.527 0.000 0.000 0.331 42 F C 1.402 177.237 175.800 0.058 0.000 1.167 42 F CA -0.586 57.440 58.000 0.043 0.000 1.262 42 F CB 0.181 39.183 39.000 0.002 0.000 1.196 42 F HN -0.266 nan 8.300 nan 0.000 0.583 43 N N 0.070 118.900 118.700 0.216 0.000 2.445 43 N HA 0.150 4.890 4.740 0.000 0.000 0.264 43 N C -0.410 175.223 175.510 0.205 0.000 1.227 43 N CA -0.178 52.979 53.050 0.178 0.000 0.963 43 N CB 0.539 39.100 38.487 0.124 0.000 1.188 43 N HN 0.442 nan 8.380 nan 0.000 0.491 44 T N 2.541 117.217 114.554 0.203 0.000 2.916 44 T HA 0.152 4.502 4.350 0.000 0.000 0.303 44 T C -2.132 172.635 174.700 0.111 0.000 1.025 44 T CA -0.498 61.692 62.100 0.149 0.000 1.142 44 T CB 0.305 69.308 68.868 0.226 0.000 0.947 44 T HN 0.275 nan 8.240 nan 0.000 0.544 45 P HA 0.082 nan 4.420 nan 0.000 0.264 45 P C 0.710 178.035 177.300 0.042 0.000 1.183 45 P CA -0.087 63.067 63.100 0.089 0.000 0.763 45 P CB 0.538 32.307 31.700 0.115 0.000 0.807 46 K N 2.124 122.606 120.400 0.136 0.000 2.074 46 K HA -0.244 4.077 4.320 0.000 0.000 0.209 46 K C 1.912 178.582 176.600 0.116 0.000 1.048 46 K CA 1.648 58.011 56.287 0.126 0.000 0.926 46 K CB -0.447 32.133 32.500 0.133 0.000 0.713 46 K HN 0.715 nan 8.250 nan 0.000 0.444 47 H N 0.247 119.343 119.070 0.045 0.000 2.457 47 H HA -0.025 4.531 4.556 0.000 0.000 0.294 47 H C 1.854 177.192 175.328 0.017 0.000 1.064 47 H CA 1.063 57.130 56.048 0.031 0.000 1.330 47 H CB -0.404 29.370 29.762 0.020 0.000 1.395 47 H HN 0.210 nan 8.280 nan 0.000 0.541 48 I N 0.647 120.895 120.570 -0.537 0.000 2.333 48 I HA -0.165 4.005 4.170 0.000 0.000 0.246 48 I C 2.559 178.641 176.117 -0.059 0.000 1.106 48 I CA 0.465 61.500 61.300 -0.443 0.000 1.411 48 I CB -0.006 37.588 38.000 -0.678 0.000 1.082 48 I HN 0.034 nan 8.210 nan 0.000 0.420 49 V N 0.725 120.685 119.914 0.077 0.000 2.343 49 V HA -0.231 3.889 4.120 0.000 0.000 0.247 49 V C 2.496 178.701 176.094 0.185 0.000 1.051 49 V CA 1.678 64.148 62.300 0.283 0.000 1.036 49 V CB -0.572 31.380 31.823 0.216 0.000 0.654 49 V HN 0.385 nan 8.190 nan 0.000 0.451 50 E N 0.341 120.608 120.200 0.112 0.000 2.110 50 E HA -0.172 4.178 4.350 0.000 0.000 0.193 50 E C 2.374 179.027 176.600 0.089 0.000 0.988 50 E CA 1.472 57.925 56.400 0.088 0.000 0.804 50 E CB -0.563 29.187 29.700 0.084 0.000 0.745 50 E HN 0.571 nan 8.360 nan 0.000 0.458 51 A N 1.529 124.408 122.820 0.098 0.000 1.908 51 A HA -0.128 4.192 4.320 0.000 0.000 0.218 51 A C 2.429 180.101 177.584 0.146 0.000 1.181 51 A CA 2.198 54.302 52.037 0.112 0.000 0.627 51 A CB -0.585 18.470 19.000 0.092 0.000 0.818 51 A HN 0.274 nan 8.150 nan 0.000 0.445 52 A N -0.161 122.787 122.820 0.213 0.000 1.898 52 A HA -0.143 4.177 4.320 0.000 0.000 0.216 52 A C 2.104 179.736 177.584 0.080 0.000 1.181 52 A CA 1.695 53.878 52.037 0.244 0.000 0.620 52 A CB -0.400 18.824 19.000 0.374 0.000 0.819 52 A HN 0.548 nan 8.150 nan 0.000 0.442 53 K N -0.229 120.195 120.400 0.040 0.000 2.097 53 K HA -0.016 4.304 4.320 0.000 0.000 0.205 53 K C 2.275 178.840 176.600 -0.058 0.000 1.050 53 K CA 1.018 57.280 56.287 -0.042 0.000 0.938 53 K CB -0.295 32.193 32.500 -0.020 0.000 0.718 53 K HN 0.435 nan 8.250 nan 0.000 0.442 54 A N 1.790 124.599 122.820 -0.018 0.000 1.898 54 A HA -0.066 4.254 4.320 0.000 0.000 0.216 54 A C 2.430 179.963 177.584 -0.084 0.000 1.181 54 A CA 1.684 53.701 52.037 -0.033 0.000 0.620 54 A CB -0.615 18.389 19.000 0.006 0.000 0.819 54 A HN 0.305 nan 8.150 nan 0.000 0.442 55 A N -0.314 122.446 122.820 -0.101 0.000 1.902 55 A HA -0.058 4.262 4.320 0.000 0.000 0.217 55 A C 2.174 179.635 177.584 -0.206 0.000 1.181 55 A CA 1.502 53.389 52.037 -0.250 0.000 0.623 55 A CB -0.606 18.197 19.000 -0.329 0.000 0.818 55 A HN 0.468 nan 8.150 nan 0.000 0.443 56 L N -0.755 120.350 121.223 -0.196 0.000 2.046 56 L HA -0.175 4.165 4.340 0.000 0.000 0.208 56 L C 2.666 179.409 176.870 -0.212 0.000 1.077 56 L CA 1.367 56.023 54.840 -0.306 0.000 0.747 56 L CB -0.363 41.433 42.059 -0.438 0.000 0.896 56 L HN 0.348 nan 8.230 nan 0.000 0.432 57 E N -0.098 120.008 120.200 -0.157 0.000 2.152 57 E HA -0.190 4.160 4.350 0.000 0.000 0.192 57 E C 1.984 178.524 176.600 -0.100 0.000 0.983 57 E CA 0.919 57.250 56.400 -0.115 0.000 0.818 57 E CB 0.013 29.662 29.700 -0.085 0.000 0.758 57 E HN 0.597 nan 8.360 nan 0.000 0.467 58 Q N -0.794 118.938 119.800 -0.113 0.000 2.444 58 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 58 Q C 0.789 176.728 176.000 -0.101 0.000 0.948 58 Q CA 0.461 56.204 55.803 -0.100 0.000 0.946 58 Q CB 0.511 29.179 28.738 -0.117 0.000 1.027 58 Q HN 0.320 nan 8.270 nan 0.000 0.513 59 G N 1.552 110.286 108.800 -0.110 0.000 2.137 59 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 59 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 59 G C 0.000 174.856 174.900 -0.074 0.000 1.002 59 G CA -0.241 44.807 45.100 -0.086 0.000 0.702 59 G HN 0.082 nan 8.290 nan 0.000 0.515 60 K N 1.495 121.827 120.400 -0.114 0.000 2.480 60 K HA 0.268 4.588 4.320 0.000 0.000 0.241 60 K C 1.314 177.960 176.600 0.078 0.000 1.261 60 K CA 0.831 57.063 56.287 -0.091 0.000 1.193 60 K CB -0.183 32.096 32.500 -0.368 0.000 1.598 60 K HN 0.671 nan 8.250 nan 0.000 0.278 61 T N -2.293 112.300 114.554 0.065 0.000 3.231 61 T HA 0.315 4.665 4.350 0.000 0.000 0.292 61 T C 0.460 175.176 174.700 0.026 0.000 1.001 61 T CA -0.605 61.570 62.100 0.125 0.000 0.920 61 T CB 0.443 69.341 68.868 0.050 0.000 1.140 61 T HN 0.038 nan 8.240 nan 0.000 0.525 62 R N 0.008 120.514 120.500 0.010 0.000 2.797 62 R HA 0.680 5.020 4.340 0.000 0.000 0.251 62 R C -0.825 175.476 176.300 0.003 0.000 1.107 62 R CA -0.895 55.178 56.100 -0.043 0.000 1.084 62 R CB 0.205 30.508 30.300 0.005 0.000 1.205 62 R HN 0.155 nan 8.270 nan 0.000 0.515 63 Y N -0.634 119.683 120.300 0.027 0.000 2.511 63 Y HA 0.353 4.903 4.550 0.000 0.000 0.347 63 Y C 1.219 177.133 175.900 0.024 0.000 1.257 63 Y CA 0.996 59.106 58.100 0.018 0.000 1.469 63 Y CB 0.389 38.856 38.460 0.012 0.000 1.353 63 Y HN 0.644 nan 8.280 nan 0.000 0.617 64 G N 0.930 109.856 108.800 0.210 0.000 2.766 64 G HA2 0.561 4.521 3.960 0.000 0.000 0.288 64 G HA3 0.561 4.521 3.960 0.000 0.000 0.288 64 G C -3.031 171.910 174.900 0.068 0.000 1.408 64 G CA -1.675 43.496 45.100 0.119 0.000 0.852 64 G HN 0.379 nan 8.290 nan 0.000 0.487 65 P HA 0.224 nan 4.420 nan 0.000 0.268 65 P C 0.865 178.166 177.300 0.002 0.000 1.205 65 P CA 0.392 63.498 63.100 0.010 0.000 0.771 65 P CB 1.510 33.216 31.700 0.010 0.000 0.858 66 A N 3.433 126.238 122.820 -0.026 0.000 1.978 66 A HA -0.126 4.194 4.320 0.000 0.000 0.220 66 A C 2.152 179.731 177.584 -0.009 0.000 1.170 66 A CA 1.980 53.998 52.037 -0.031 0.000 0.636 66 A CB -1.342 17.613 19.000 -0.075 0.000 0.810 66 A HN 0.606 nan 8.150 nan 0.000 0.448 67 A N -1.605 121.212 122.820 -0.005 0.000 2.167 67 A HA 0.451 4.771 4.320 0.000 0.000 0.214 67 A C 1.359 178.953 177.584 0.017 0.000 1.151 67 A CA 1.397 53.438 52.037 0.007 0.000 0.735 67 A CB -0.893 18.109 19.000 0.003 0.000 0.802 67 A HN 2.113 nan 8.150 nan 0.000 0.467 68 G N -1.074 107.735 108.800 0.014 0.000 2.497 68 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 68 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 68 G C -1.018 173.882 174.900 0.000 0.000 1.288 68 G CA -0.760 44.348 45.100 0.013 0.000 0.899 68 G HN 0.129 nan 8.290 nan 0.000 0.608 69 E N 1.625 121.814 120.200 -0.019 0.000 2.417 69 E HA 0.127 4.477 4.350 0.000 0.000 0.261 69 E C -0.946 175.624 176.600 -0.050 0.000 1.000 69 E CA -0.827 55.550 56.400 -0.039 0.000 0.919 69 E CB 1.424 31.054 29.700 -0.118 0.000 0.955 69 E HN 0.279 nan 8.360 nan 0.000 0.455 70 P HA -0.220 nan 4.420 nan 0.000 0.216 70 P C 1.292 178.568 177.300 -0.040 0.000 1.150 70 P CA 1.292 64.379 63.100 -0.022 0.000 0.843 70 P CB 0.253 31.949 31.700 -0.006 0.000 0.787 71 R N -0.702 119.754 120.500 -0.072 0.000 2.120 71 R HA -0.102 4.238 4.340 0.000 0.000 0.234 71 R C 2.320 178.563 176.300 -0.095 0.000 1.123 71 R CA 0.855 56.901 56.100 -0.090 0.000 0.975 71 R CB -0.651 29.562 30.300 -0.146 0.000 0.866 71 R HN 0.103 nan 8.270 nan 0.000 0.446 72 L N 0.688 121.838 121.223 -0.121 0.000 2.162 72 L HA 0.027 4.367 4.340 0.000 0.000 0.205 72 L C 1.946 178.802 176.870 -0.024 0.000 1.086 72 L CA 1.470 56.257 54.840 -0.088 0.000 0.778 72 L CB -0.251 41.730 42.059 -0.130 0.000 0.928 72 L HN 0.013 nan 8.230 nan 0.000 0.446 73 R N -0.561 119.921 120.500 -0.031 0.000 2.096 73 R HA -0.136 4.204 4.340 0.000 0.000 0.235 73 R C 2.102 178.387 176.300 -0.025 0.000 1.127 73 R CA 1.211 57.294 56.100 -0.029 0.000 0.968 73 R CB -0.310 29.978 30.300 -0.020 0.000 0.861 73 R HN 0.369 nan 8.270 nan 0.000 0.440 74 E N 0.730 120.923 120.200 -0.013 0.000 2.047 74 E HA -0.096 4.254 4.350 0.000 0.000 0.191 74 E C 2.043 178.650 176.600 0.012 0.000 0.987 74 E CA 1.319 57.718 56.400 -0.001 0.000 0.799 74 E CB -0.162 29.537 29.700 -0.001 0.000 0.752 74 E HN 0.303 nan 8.360 nan 0.000 0.449 75 A N 1.117 123.958 122.820 0.035 0.000 1.908 75 A HA -0.173 4.147 4.320 0.000 0.000 0.218 75 A C 2.351 180.016 177.584 0.135 0.000 1.181 75 A CA 1.296 53.393 52.037 0.100 0.000 0.627 75 A CB -0.671 18.421 19.000 0.154 0.000 0.818 75 A HN 0.221 nan 8.150 nan 0.000 0.445 76 I N -0.418 120.217 120.570 0.110 0.000 2.179 76 I HA -0.276 3.894 4.170 0.000 0.000 0.242 76 I C 3.022 179.058 176.117 -0.134 0.000 1.088 76 I CA 1.030 62.315 61.300 -0.025 0.000 1.357 76 I CB -0.421 37.387 38.000 -0.319 0.000 1.051 76 I HN 0.365 nan 8.210 nan 0.000 0.409 77 A N 0.357 123.130 122.820 -0.079 0.000 1.892 77 A HA -0.298 4.022 4.320 0.000 0.000 0.218 77 A C 2.246 179.835 177.584 0.008 0.000 1.188 77 A CA 1.873 53.907 52.037 -0.004 0.000 0.631 77 A CB -0.781 18.238 19.000 0.031 0.000 0.822 77 A HN 0.501 nan 8.150 nan 0.000 0.447 78 Q N -0.766 119.026 119.800 -0.013 0.000 2.124 78 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 78 Q C 2.230 178.188 176.000 -0.071 0.000 0.977 78 Q CA 1.525 57.313 55.803 -0.025 0.000 0.850 78 Q CB -0.215 28.512 28.738 -0.018 0.000 0.901 78 Q HN 0.653 nan 8.270 nan 0.000 0.429 79 K N 1.424 121.734 120.400 -0.149 0.000 2.057 79 K HA -0.140 4.180 4.320 0.000 0.000 0.206 79 K C 1.895 178.401 176.600 -0.157 0.000 1.050 79 K CA 1.100 57.219 56.287 -0.281 0.000 0.935 79 K CB -0.157 31.912 32.500 -0.719 0.000 0.715 79 K HN 0.247 nan 8.250 nan 0.000 0.439 80 L N 0.853 122.031 121.223 -0.074 0.000 2.141 80 L HA -0.169 4.171 4.340 0.000 0.000 0.209 80 L C 2.720 179.623 176.870 0.055 0.000 1.094 80 L CA 1.169 56.040 54.840 0.051 0.000 0.763 80 L CB -0.293 41.884 42.059 0.196 0.000 0.908 80 L HN 0.266 nan 8.230 nan 0.000 0.437 81 Q N -0.423 119.394 119.800 0.028 0.000 2.049 81 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 81 Q C 2.311 178.303 176.000 -0.013 0.000 0.971 81 Q CA 1.306 57.111 55.803 0.004 0.000 0.833 81 Q CB -0.137 28.600 28.738 -0.001 0.000 0.896 81 Q HN 0.379 nan 8.270 nan 0.000 0.434 82 R N 0.627 121.110 120.500 -0.028 0.000 2.066 82 R HA -0.162 4.178 4.340 0.000 0.000 0.232 82 R C 1.148 177.432 176.300 -0.027 0.000 1.131 82 R CA 1.922 58.002 56.100 -0.033 0.000 0.955 82 R CB 0.102 30.372 30.300 -0.050 0.000 0.851 82 R HN 0.205 nan 8.270 nan 0.000 0.432 83 D N -0.344 120.036 120.400 -0.034 0.000 2.201 83 D HA -0.037 4.603 4.640 0.000 0.000 0.209 83 D C 0.852 177.171 176.300 0.031 0.000 0.961 83 D CA 1.132 55.123 54.000 -0.014 0.000 0.861 83 D CB -0.139 40.636 40.800 -0.041 0.000 0.997 83 D HN 0.363 nan 8.370 nan 0.000 0.486 84 N N -0.491 118.240 118.700 0.050 0.000 2.236 84 N HA 0.259 4.999 4.740 0.000 0.000 0.196 84 N C 0.921 176.465 175.510 0.057 0.000 1.114 84 N CA 0.471 53.576 53.050 0.091 0.000 0.859 84 N CB 1.147 39.725 38.487 0.151 0.000 0.982 84 N HN 0.083 nan 8.380 nan 0.000 0.493 85 G N 0.880 109.694 108.800 0.024 0.000 2.249 85 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 85 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 85 G C -0.394 174.491 174.900 -0.025 0.000 1.036 85 G CA 0.021 45.118 45.100 -0.006 0.000 0.824 85 G HN 0.274 nan 8.290 nan 0.000 0.504 86 L N -0.112 121.102 121.223 -0.015 0.000 2.280 86 L HA 0.385 4.725 4.340 0.000 0.000 0.287 86 L C 1.061 177.823 176.870 -0.180 0.000 1.023 86 L CA -0.979 53.802 54.840 -0.099 0.000 0.819 86 L CB 1.787 43.821 42.059 -0.041 0.000 1.212 86 L HN 0.251 nan 8.230 nan 0.000 0.420 87 C N 5.314 124.462 119.300 -0.254 0.000 2.365 87 C HA 0.295 4.755 4.460 0.000 0.000 0.412 87 C C -0.077 174.842 174.990 -0.117 0.000 1.023 87 C CA -0.332 58.570 59.018 -0.193 0.000 1.287 87 C CB -1.838 25.744 27.740 -0.264 0.000 1.675 87 C HN 0.473 nan 8.230 nan 0.000 0.520 88 Y N 1.850 122.227 120.300 0.127 0.000 2.528 88 Y HA 0.690 5.240 4.550 0.000 0.000 0.335 88 Y C 0.848 176.781 175.900 0.056 0.000 1.093 88 Y CA -0.118 58.055 58.100 0.121 0.000 1.134 88 Y CB 1.503 40.014 38.460 0.086 0.000 1.253 88 Y HN 0.599 nan 8.280 nan 0.000 0.478 89 G N -0.357 108.594 108.800 0.252 0.000 2.644 89 G HA2 0.511 4.471 3.960 0.000 0.000 0.307 89 G HA3 0.511 4.471 3.960 0.000 0.000 0.307 89 G C 0.328 175.278 174.900 0.084 0.000 1.250 89 G CA -0.403 44.773 45.100 0.127 0.000 0.996 89 G HN 0.790 nan 8.290 nan 0.000 0.489 90 A N -0.336 122.510 122.820 0.045 0.000 1.978 90 A HA -0.041 4.279 4.320 0.000 0.000 0.220 90 A C 1.779 179.371 177.584 0.014 0.000 1.170 90 A CA 2.162 54.208 52.037 0.016 0.000 0.636 90 A CB -0.353 18.653 19.000 0.011 0.000 0.810 90 A HN 0.486 nan 8.150 nan 0.000 0.448 91 D N 0.109 120.530 120.400 0.034 0.000 2.310 91 D HA -0.071 4.569 4.640 0.000 0.000 0.212 91 D C 1.136 177.456 176.300 0.032 0.000 0.965 91 D CA 0.620 54.640 54.000 0.034 0.000 0.879 91 D CB -0.248 40.580 40.800 0.047 0.000 0.921 91 D HN 0.445 nan 8.370 nan 0.000 0.510 92 N N 0.290 119.011 118.700 0.034 0.000 2.336 92 N HA 0.056 4.796 4.740 0.000 0.000 0.189 92 N C 0.576 176.008 175.510 -0.131 0.000 1.113 92 N CA 0.045 53.088 53.050 -0.011 0.000 0.858 92 N CB 1.105 39.637 38.487 0.075 0.000 0.970 92 N HN 0.342 nan 8.380 nan 0.000 0.471 93 I N -1.582 118.936 120.570 -0.088 0.000 2.646 93 I HA 0.530 4.700 4.170 0.000 0.000 0.299 93 I C -1.135 174.974 176.117 -0.013 0.000 1.036 93 I CA -1.185 60.062 61.300 -0.089 0.000 1.074 93 I CB 1.915 39.822 38.000 -0.155 0.000 1.258 93 I HN -0.301 nan 8.210 nan 0.000 0.430 94 L N 6.959 128.205 121.223 0.040 0.000 2.376 94 L HA 0.672 5.012 4.340 0.000 0.000 0.275 94 L C -1.173 175.774 176.870 0.128 0.000 0.987 94 L CA -0.552 54.326 54.840 0.064 0.000 0.828 94 L CB 1.839 43.929 42.059 0.051 0.000 1.249 94 L HN 0.560 nan 8.230 nan 0.000 0.409 95 V N 4.373 124.353 119.914 0.109 0.000 2.488 95 V HA 0.584 4.704 4.120 0.000 0.000 0.277 95 V C 0.629 176.792 176.094 0.115 0.000 1.046 95 V CA 0.264 62.652 62.300 0.146 0.000 0.986 95 V CB 0.953 32.833 31.823 0.094 0.000 0.989 95 V HN 0.978 nan 8.190 nan 0.000 0.475 96 T N 1.121 115.755 114.554 0.133 0.000 2.888 96 T HA 0.417 4.767 4.350 0.000 0.000 0.288 96 T C -0.247 174.505 174.700 0.088 0.000 1.063 96 T CA -1.005 61.154 62.100 0.099 0.000 1.010 96 T CB 1.155 70.083 68.868 0.099 0.000 1.214 96 T HN 0.437 nan 8.240 nan 0.000 0.533 97 N N 1.109 119.851 118.700 0.071 0.000 2.739 97 N HA 0.509 5.249 4.740 0.000 0.000 0.266 97 N C 0.574 176.127 175.510 0.072 0.000 1.168 97 N CA 0.675 53.761 53.050 0.060 0.000 1.055 97 N CB -0.156 38.353 38.487 0.036 0.000 1.393 97 N HN 1.148 nan 8.380 nan 0.000 0.514 98 G N 0.307 109.158 108.800 0.084 0.000 2.781 98 G HA2 -0.203 3.757 3.960 0.000 0.000 0.683 98 G HA3 -0.203 3.757 3.960 0.000 0.000 0.683 98 G C 0.940 175.853 174.900 0.022 0.000 1.390 98 G CA -0.559 44.582 45.100 0.069 0.000 0.850 98 G HN 0.519 nan 8.290 nan 0.000 0.557 99 G N -0.181 108.590 108.800 -0.049 0.000 2.471 99 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 99 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 99 G C 1.582 176.490 174.900 0.014 0.000 1.125 99 G CA 1.808 46.839 45.100 -0.115 0.000 0.775 99 G HN 1.050 nan 8.290 nan 0.000 0.548 100 K N 0.358 120.824 120.400 0.111 0.000 2.026 100 K HA -0.123 4.197 4.320 0.000 0.000 0.208 100 K C 2.415 179.146 176.600 0.218 0.000 1.048 100 K CA 1.791 58.235 56.287 0.261 0.000 0.929 100 K CB -0.314 32.358 32.500 0.287 0.000 0.713 100 K HN 0.365 nan 8.250 nan 0.000 0.439 101 Q N -0.213 119.677 119.800 0.149 0.000 2.167 101 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 101 Q C 2.037 178.160 176.000 0.204 0.000 0.970 101 Q CA 1.573 57.484 55.803 0.180 0.000 0.855 101 Q CB -0.138 28.670 28.738 0.117 0.000 0.911 101 Q HN 0.413 nan 8.270 nan 0.000 0.438 102 S N 0.139 115.916 115.700 0.129 0.000 2.359 102 S HA -0.163 4.307 4.470 0.000 0.000 0.224 102 S C 1.838 176.508 174.600 0.116 0.000 1.035 102 S CA 1.362 59.617 58.200 0.093 0.000 1.018 102 S CB -0.288 62.922 63.200 0.017 0.000 0.876 102 S HN 0.475 nan 8.310 nan 0.000 0.448 103 I N 0.189 120.853 120.570 0.157 0.000 2.226 103 I HA -0.114 4.056 4.170 0.000 0.000 0.245 103 I C 2.179 178.417 176.117 0.203 0.000 1.100 103 I CA 1.525 62.940 61.300 0.192 0.000 1.374 103 I CB -0.485 37.699 38.000 0.307 0.000 1.057 103 I HN 0.353 nan 8.210 nan 0.000 0.413 104 F N 2.247 122.258 119.950 0.100 0.000 2.102 104 F HA -0.258 4.269 4.527 0.000 0.000 0.298 104 F C 2.344 178.168 175.800 0.040 0.000 1.105 104 F CA 1.739 59.781 58.000 0.070 0.000 1.239 104 F CB -0.247 38.792 39.000 0.066 0.000 0.991 104 F HN 0.071 nan 8.300 nan 0.000 0.474 105 N N 0.733 119.489 118.700 0.093 0.000 2.166 105 N HA -0.168 4.572 4.740 0.000 0.000 0.186 105 N C 2.102 177.553 175.510 -0.099 0.000 1.019 105 N CA 1.091 54.123 53.050 -0.029 0.000 0.856 105 N CB -0.702 37.825 38.487 0.067 0.000 0.993 105 N HN 0.320 nan 8.380 nan 0.000 0.426 106 L N 0.634 121.825 121.223 -0.053 0.000 2.017 106 L HA -0.073 4.267 4.340 0.000 0.000 0.208 106 L C 1.787 178.580 176.870 -0.128 0.000 1.073 106 L CA 1.478 56.271 54.840 -0.078 0.000 0.745 106 L CB -0.574 41.470 42.059 -0.026 0.000 0.894 106 L HN 0.094 nan 8.230 nan 0.000 0.432 107 M N -0.229 119.290 119.600 -0.135 0.000 2.065 107 M HA -0.241 4.239 4.480 0.000 0.000 0.259 107 M C 2.421 178.589 176.300 -0.220 0.000 1.069 107 M CA 1.632 56.836 55.300 -0.161 0.000 1.110 107 M CB -1.290 31.219 32.600 -0.151 0.000 1.328 107 M HN 0.283 nan 8.290 nan 0.000 0.405 108 L N -0.405 120.620 121.223 -0.331 0.000 2.191 108 L HA -0.154 4.186 4.340 0.000 0.000 0.212 108 L C 2.616 179.373 176.870 -0.189 0.000 1.103 108 L CA 0.962 55.625 54.840 -0.295 0.000 0.769 108 L CB -0.829 40.995 42.059 -0.391 0.000 0.908 108 L HN 0.285 nan 8.230 nan 0.000 0.438 109 A N -0.920 121.795 122.820 -0.175 0.000 1.975 109 A HA -0.048 4.272 4.320 0.000 0.000 0.215 109 A C 2.183 179.665 177.584 -0.170 0.000 1.170 109 A CA 1.040 52.988 52.037 -0.149 0.000 0.656 109 A CB -0.067 18.849 19.000 -0.140 0.000 0.821 109 A HN 0.348 nan 8.150 nan 0.000 0.449 110 M N -0.866 118.621 119.600 -0.188 0.000 2.538 110 M HA 0.260 4.740 4.480 0.000 0.000 0.259 110 M C -0.584 175.623 176.300 -0.154 0.000 1.217 110 M CA 0.266 55.441 55.300 -0.209 0.000 1.131 110 M CB 0.579 33.017 32.600 -0.269 0.000 1.382 110 M HN 0.059 nan 8.290 nan 0.000 0.520 111 I N 2.049 122.540 120.570 -0.132 0.000 2.325 111 I HA 0.220 4.390 4.170 0.000 0.000 0.291 111 I C 0.028 176.094 176.117 -0.086 0.000 1.019 111 I CA -0.052 61.188 61.300 -0.099 0.000 1.302 111 I CB 0.384 38.330 38.000 -0.089 0.000 1.401 111 I HN 0.219 nan 8.210 nan 0.000 0.485 112 E N 7.279 127.438 120.200 -0.068 0.000 2.232 112 E HA 0.430 4.780 4.350 0.000 0.000 0.264 112 E C -2.446 174.128 176.600 -0.043 0.000 0.973 112 E CA -2.037 54.330 56.400 -0.055 0.000 0.849 112 E CB 0.857 30.528 29.700 -0.048 0.000 1.198 112 E HN 0.268 nan 8.360 nan 0.000 0.407 113 P HA -0.082 nan 4.420 nan 0.000 0.261 113 P C 0.558 177.844 177.300 -0.023 0.000 1.183 113 P CA 1.380 64.464 63.100 -0.027 0.000 0.761 113 P CB 0.285 31.972 31.700 -0.023 0.000 0.785 114 G N 2.609 111.397 108.800 -0.020 0.000 2.308 114 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 114 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 114 G C -0.020 174.870 174.900 -0.016 0.000 1.032 114 G CA -0.323 44.767 45.100 -0.016 0.000 0.623 114 G HN 0.501 nan 8.290 nan 0.000 0.506 115 D N 2.239 122.625 120.400 -0.022 0.000 2.472 115 D HA 0.416 5.056 4.640 0.000 0.000 0.237 115 D C 0.675 176.963 176.300 -0.019 0.000 1.141 115 D CA 0.631 54.618 54.000 -0.021 0.000 0.875 115 D CB 0.571 41.352 40.800 -0.031 0.000 1.192 115 D HN 0.605 nan 8.370 nan 0.000 0.450 116 E N 0.240 120.432 120.200 -0.013 0.000 2.204 116 E HA 0.473 4.823 4.350 0.000 0.000 0.276 116 E C -0.793 175.799 176.600 -0.014 0.000 0.974 116 E CA -0.895 55.498 56.400 -0.012 0.000 0.815 116 E CB 1.999 31.695 29.700 -0.005 0.000 1.119 116 E HN 0.059 nan 8.360 nan 0.000 0.393 117 V N 4.356 124.257 119.914 -0.021 0.000 2.407 117 V HA 0.289 4.409 4.120 0.000 0.000 0.291 117 V C -0.065 176.012 176.094 -0.028 0.000 1.018 117 V CA -0.654 61.630 62.300 -0.025 0.000 0.842 117 V CB 1.149 32.949 31.823 -0.038 0.000 0.996 117 V HN 0.615 nan 8.190 nan 0.000 0.426 118 I N 6.018 126.578 120.570 -0.016 0.000 2.471 118 I HA 0.320 4.490 4.170 0.000 0.000 0.286 118 I C -0.354 175.753 176.117 -0.016 0.000 1.079 118 I CA 0.275 61.572 61.300 -0.005 0.000 1.398 118 I CB 0.629 38.635 38.000 0.009 0.000 1.403 118 I HN 0.461 nan 8.210 nan 0.000 0.530 119 I N 8.918 129.484 120.570 -0.006 0.000 2.493 119 I HA 0.281 4.451 4.170 0.000 0.000 0.279 119 I C -2.286 173.906 176.117 0.125 0.000 1.045 119 I CA -1.984 59.315 61.300 -0.001 0.000 1.106 119 I CB 1.732 39.676 38.000 -0.093 0.000 1.216 119 I HN 0.294 nan 8.210 nan 0.000 0.459 120 P HA 0.192 nan 4.420 nan 0.000 0.271 120 P C -0.659 176.847 177.300 0.343 0.000 1.216 120 P CA -0.122 63.120 63.100 0.237 0.000 0.776 120 P CB 1.429 33.273 31.700 0.241 0.000 0.881 121 A N 4.748 127.770 122.820 0.336 0.000 2.320 121 A HA 0.722 5.042 4.320 0.000 0.000 0.334 121 A C -2.404 175.273 177.584 0.155 0.000 1.147 121 A CA -2.117 50.103 52.037 0.305 0.000 0.820 121 A CB 0.315 19.508 19.000 0.321 0.000 1.218 121 A HN 0.392 nan 8.150 nan 0.000 0.482 122 P HA 0.350 nan 4.420 nan 0.000 0.271 122 P C -1.052 176.173 177.300 -0.126 0.000 1.218 122 P CA 0.363 63.303 63.100 -0.267 0.000 0.780 122 P CB 0.281 31.606 31.700 -0.624 0.000 0.901 123 F N -0.707 119.325 119.950 0.137 0.000 2.579 123 F HA 0.610 5.137 4.527 0.000 0.000 0.324 123 F C -0.298 175.700 175.800 0.329 0.000 1.058 123 F CA -1.769 56.398 58.000 0.278 0.000 0.944 123 F CB 0.577 39.796 39.000 0.365 0.000 1.245 123 F HN 0.239 nan 8.300 nan 0.000 0.477 124 W N 3.391 124.857 121.300 0.277 0.000 2.264 124 W HA 0.276 4.936 4.660 0.000 0.000 0.331 124 W C 0.737 177.320 176.519 0.107 0.000 1.364 124 W CA -0.625 56.696 57.345 -0.039 0.000 1.253 124 W CB 0.705 29.779 29.460 -0.645 0.000 1.215 124 W HN 0.568 nan 8.180 nan 0.000 0.561 125 V N 4.349 124.163 119.914 -0.166 0.000 2.278 125 V HA -0.392 3.728 4.120 0.000 0.000 0.251 125 V C 2.206 178.104 176.094 -0.328 0.000 1.062 125 V CA 2.714 64.860 62.300 -0.256 0.000 1.038 125 V CB -1.188 30.364 31.823 -0.450 0.000 0.646 125 V HN 0.757 nan 8.190 nan 0.000 0.447 126 S N -1.865 113.360 115.700 -0.791 0.000 2.453 126 S HA -0.119 4.351 4.470 0.000 0.000 0.231 126 S C 1.733 176.224 174.600 -0.182 0.000 1.005 126 S CA 0.890 58.744 58.200 -0.576 0.000 0.949 126 S CB -0.375 62.277 63.200 -0.914 0.000 0.774 126 S HN 0.583 nan 8.310 nan 0.000 0.510 127 Y N 2.137 122.421 120.300 -0.026 0.000 2.014 127 Y HA -0.151 4.399 4.550 0.000 0.000 0.272 127 Y C -0.164 175.687 175.900 -0.083 0.000 1.164 127 Y CA 0.895 59.027 58.100 0.053 0.000 1.114 127 Y CB -2.267 36.260 38.460 0.111 0.000 0.961 127 Y HN 0.291 nan 8.280 nan 0.000 0.489 128 P HA -0.107 nan 4.420 nan 0.000 0.221 128 P C 1.039 178.305 177.300 -0.057 0.000 1.150 128 P CA 1.535 64.554 63.100 -0.136 0.000 0.800 128 P CB 0.152 31.658 31.700 -0.322 0.000 0.787 129 E N -0.105 120.068 120.200 -0.044 0.000 2.106 129 E HA -0.058 4.292 4.350 0.000 0.000 0.192 129 E C 2.248 178.866 176.600 0.030 0.000 0.984 129 E CA 1.052 57.438 56.400 -0.024 0.000 0.806 129 E CB -0.840 28.826 29.700 -0.056 0.000 0.750 129 E HN 0.376 nan 8.360 nan 0.000 0.458 130 M N 0.234 119.876 119.600 0.071 0.000 2.132 130 M HA -0.114 4.366 4.480 0.000 0.000 0.263 130 M C 2.371 178.725 176.300 0.089 0.000 1.065 130 M CA 0.925 56.319 55.300 0.157 0.000 1.122 130 M CB -0.241 32.502 32.600 0.238 0.000 1.365 130 M HN -0.069 nan 8.290 nan 0.000 0.411 131 V N 0.821 120.765 119.914 0.050 0.000 2.332 131 V HA -0.291 3.829 4.120 0.000 0.000 0.248 131 V C 2.212 178.302 176.094 -0.006 0.000 1.055 131 V CA 1.830 64.132 62.300 0.004 0.000 1.038 131 V CB -0.667 31.146 31.823 -0.016 0.000 0.651 131 V HN 0.457 nan 8.190 nan 0.000 0.450 132 K N -0.438 119.963 120.400 0.001 0.000 2.148 132 K HA -0.037 4.283 4.320 0.000 0.000 0.204 132 K C 2.043 178.651 176.600 0.013 0.000 1.050 132 K CA 1.044 57.331 56.287 -0.001 0.000 0.942 132 K CB -0.219 32.278 32.500 -0.004 0.000 0.724 132 K HN 0.368 nan 8.250 nan 0.000 0.446 133 L N 0.283 121.532 121.223 0.044 0.000 2.275 133 L HA -0.115 4.225 4.340 0.000 0.000 0.215 133 L C 1.986 178.868 176.870 0.020 0.000 1.119 133 L CA 0.578 55.463 54.840 0.075 0.000 0.790 133 L CB -0.207 41.974 42.059 0.205 0.000 0.919 133 L HN 0.154 nan 8.230 nan 0.000 0.443 134 A N -1.051 121.752 122.820 -0.029 0.000 2.345 134 A HA 0.063 4.383 4.320 0.000 0.000 0.225 134 A C 0.856 178.408 177.584 -0.053 0.000 1.243 134 A CA -0.068 51.920 52.037 -0.081 0.000 0.875 134 A CB -0.148 18.778 19.000 -0.124 0.000 0.929 134 A HN 0.473 nan 8.150 nan 0.000 0.502 135 E N -1.629 118.554 120.200 -0.029 0.000 2.868 135 E HA -0.175 4.175 4.350 0.000 0.000 0.278 135 E C 0.672 177.256 176.600 -0.027 0.000 1.009 135 E CA 0.281 56.667 56.400 -0.023 0.000 0.856 135 E CB -1.881 27.804 29.700 -0.024 0.000 1.428 135 E HN 0.733 nan 8.360 nan 0.000 0.423 136 G N -0.353 108.430 108.800 -0.030 0.000 2.531 136 G HA2 0.559 4.519 3.960 0.000 0.000 0.313 136 G HA3 0.559 4.519 3.960 0.000 0.000 0.313 136 G C -0.345 174.541 174.900 -0.025 0.000 1.238 136 G CA -0.225 44.856 45.100 -0.030 0.000 0.994 136 G HN -0.006 nan 8.290 nan 0.000 0.493 137 T N 2.415 116.955 114.554 -0.024 0.000 2.788 137 T HA 0.482 4.832 4.350 0.000 0.000 0.296 137 T C -2.583 172.100 174.700 -0.028 0.000 1.009 137 T CA -0.777 61.310 62.100 -0.021 0.000 0.949 137 T CB 1.807 70.667 68.868 -0.014 0.000 0.946 137 T HN 0.174 nan 8.240 nan 0.000 0.453 138 P HA 0.283 nan 4.420 nan 0.000 0.276 138 P C -0.915 176.361 177.300 -0.040 0.000 1.235 138 P CA -0.416 62.648 63.100 -0.059 0.000 0.772 138 P CB 0.628 32.268 31.700 -0.100 0.000 0.871 139 V N 5.716 125.612 119.914 -0.031 0.000 2.304 139 V HA 0.230 4.350 4.120 0.000 0.000 0.278 139 V C 0.151 176.252 176.094 0.011 0.000 1.018 139 V CA -0.595 61.703 62.300 -0.002 0.000 0.814 139 V CB 0.828 32.654 31.823 0.006 0.000 1.021 139 V HN 0.407 nan 8.190 nan 0.000 0.440 140 I N 5.842 126.432 120.570 0.033 0.000 2.352 140 I HA 0.278 4.448 4.170 0.000 0.000 0.290 140 I C -0.179 176.012 176.117 0.124 0.000 1.036 140 I CA -0.480 60.876 61.300 0.093 0.000 1.336 140 I CB 1.249 39.340 38.000 0.152 0.000 1.407 140 I HN 0.339 nan 8.210 nan 0.000 0.497 141 L N 9.832 131.143 121.223 0.148 0.000 2.272 141 L HA 0.419 4.759 4.340 0.000 0.000 0.284 141 L C -1.921 175.056 176.870 0.178 0.000 1.045 141 L CA -1.588 53.336 54.840 0.141 0.000 0.842 141 L CB 0.824 42.959 42.059 0.128 0.000 1.224 141 L HN 0.360 nan 8.230 nan 0.000 0.430 142 P HA 0.280 nan 4.420 nan 0.000 0.274 142 P C -0.565 176.837 177.300 0.170 0.000 1.231 142 P CA -0.217 62.987 63.100 0.173 0.000 0.790 142 P CB 1.328 33.115 31.700 0.144 0.000 0.951 143 T N -1.874 112.804 114.554 0.206 0.000 2.864 143 T HA 0.751 5.101 4.350 0.000 0.000 0.289 143 T C -0.285 174.542 174.700 0.211 0.000 1.082 143 T CA -0.631 61.590 62.100 0.203 0.000 1.009 143 T CB 1.371 70.395 68.868 0.261 0.000 1.234 143 T HN 0.598 nan 8.240 nan 0.000 0.526 144 T N -1.932 112.671 114.554 0.082 0.000 2.901 144 T HA 0.526 4.876 4.350 0.000 0.000 0.293 144 T C 1.539 175.972 174.700 -0.445 0.000 1.084 144 T CA -0.191 61.885 62.100 -0.040 0.000 1.008 144 T CB 1.195 70.039 68.868 -0.040 0.000 1.170 144 T HN 1.271 nan 8.240 nan 0.000 0.509 145 V N -0.824 118.736 119.914 -0.590 0.000 2.469 145 V HA -0.093 4.027 4.120 0.000 0.000 0.251 145 V C 2.038 177.839 176.094 -0.489 0.000 1.064 145 V CA 1.797 63.567 62.300 -0.884 0.000 1.066 145 V CB -1.382 30.186 31.823 -0.424 0.000 0.667 145 V HN 0.861 nan 8.190 nan 0.000 0.461 146 E N 1.656 121.686 120.200 -0.283 0.000 2.268 146 E HA -0.078 4.272 4.350 0.000 0.000 0.195 146 E C 1.967 178.471 176.600 -0.160 0.000 0.995 146 E CA 1.538 57.832 56.400 -0.176 0.000 0.836 146 E CB -0.432 29.204 29.700 -0.108 0.000 0.763 146 E HN 0.942 nan 8.360 nan 0.000 0.491 147 T N -2.454 111.986 114.554 -0.190 0.000 3.174 147 T HA 0.074 4.424 4.350 0.000 0.000 0.269 147 T C 0.115 174.720 174.700 -0.159 0.000 1.017 147 T CA -0.470 61.555 62.100 -0.125 0.000 0.899 147 T CB 0.219 69.055 68.868 -0.054 0.000 1.077 147 T HN -0.113 nan 8.240 nan 0.000 0.552 148 Q N 0.249 119.887 119.800 -0.270 0.000 2.480 148 Q HA -0.241 4.099 4.340 0.000 0.000 0.265 148 Q C 0.109 176.040 176.000 -0.116 0.000 1.072 148 Q CA 0.883 56.546 55.803 -0.234 0.000 1.018 148 Q CB -3.113 25.547 28.738 -0.131 0.000 1.433 148 Q HN 0.871 nan 8.270 nan 0.000 0.513 149 F N -1.704 118.236 119.950 -0.016 0.000 3.093 149 F HA -0.313 4.214 4.527 0.000 0.000 0.287 149 F C 0.698 176.490 175.800 -0.013 0.000 0.882 149 F CA 1.417 59.419 58.000 0.004 0.000 1.063 149 F CB -0.977 38.025 39.000 0.003 0.000 1.097 149 F HN 0.084 nan 8.300 nan 0.000 0.604 150 K N 0.292 120.745 120.400 0.088 0.000 2.270 150 K HA 0.666 4.986 4.320 0.000 0.000 0.255 150 K C -0.355 176.376 176.600 0.217 0.000 0.936 150 K CA -0.935 55.400 56.287 0.080 0.000 0.809 150 K CB 3.023 35.409 32.500 -0.191 0.000 1.131 150 K HN -0.014 nan 8.250 nan 0.000 0.427 151 V N 2.403 122.542 119.914 0.375 0.000 2.686 151 V HA 0.252 4.372 4.120 0.000 0.000 0.295 151 V C -0.146 176.096 176.094 0.247 0.000 1.057 151 V CA -0.043 62.419 62.300 0.269 0.000 1.012 151 V CB 1.492 33.468 31.823 0.254 0.000 1.006 151 V HN 0.956 nan 8.190 nan 0.000 0.477 152 S N 6.679 122.468 115.700 0.148 0.000 2.654 152 S HA 0.575 5.045 4.470 0.000 0.000 0.283 152 S C -1.649 172.990 174.600 0.066 0.000 1.180 152 S CA -1.013 57.252 58.200 0.108 0.000 1.021 152 S CB 1.524 64.767 63.200 0.071 0.000 1.018 152 S HN 0.693 nan 8.310 nan 0.000 0.532 153 P HA -0.102 nan 4.420 nan 0.000 0.218 153 P C 1.159 178.460 177.300 0.000 0.000 1.149 153 P CA 0.999 64.096 63.100 -0.005 0.000 0.817 153 P CB 0.096 31.785 31.700 -0.019 0.000 0.785 154 E N 0.201 120.409 120.200 0.013 0.000 2.150 154 E HA -0.177 4.173 4.350 0.000 0.000 0.193 154 E C 2.164 178.776 176.600 0.019 0.000 0.985 154 E CA 0.808 57.215 56.400 0.012 0.000 0.814 154 E CB -0.267 29.441 29.700 0.014 0.000 0.752 154 E HN 0.340 nan 8.360 nan 0.000 0.466 155 Q N 0.018 119.838 119.800 0.033 0.000 2.119 155 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 155 Q C 2.269 178.290 176.000 0.036 0.000 0.972 155 Q CA 0.949 56.777 55.803 0.042 0.000 0.847 155 Q CB 0.041 28.817 28.738 0.064 0.000 0.903 155 Q HN 0.267 nan 8.270 nan 0.000 0.433 156 I N -0.034 120.551 120.570 0.025 0.000 2.202 156 I HA -0.262 3.908 4.170 0.000 0.000 0.242 156 I C 2.676 178.794 176.117 0.002 0.000 1.091 156 I CA 0.990 62.296 61.300 0.010 0.000 1.368 156 I CB -0.328 37.661 38.000 -0.019 0.000 1.058 156 I HN 0.197 nan 8.210 nan 0.000 0.410 157 R N 0.707 121.205 120.500 -0.004 0.000 2.091 157 R HA -0.220 4.120 4.340 0.000 0.000 0.238 157 R C 2.338 178.640 176.300 0.003 0.000 1.136 157 R CA 1.526 57.623 56.100 -0.006 0.000 0.959 157 R CB -0.055 30.240 30.300 -0.008 0.000 0.856 157 R HN 0.348 nan 8.270 nan 0.000 0.437 158 Q N -0.389 119.416 119.800 0.010 0.000 2.167 158 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 158 Q C 1.831 177.840 176.000 0.016 0.000 0.970 158 Q CA 1.535 57.346 55.803 0.013 0.000 0.855 158 Q CB -0.094 28.655 28.738 0.019 0.000 0.911 158 Q HN 0.438 nan 8.270 nan 0.000 0.438 159 A N 0.351 123.182 122.820 0.018 0.000 2.208 159 A HA 0.041 4.361 4.320 0.000 0.000 0.209 159 A C 0.941 178.533 177.584 0.014 0.000 1.161 159 A CA -0.094 51.956 52.037 0.020 0.000 0.782 159 A CB 0.000 19.017 19.000 0.028 0.000 0.816 159 A HN 0.129 nan 8.150 nan 0.000 0.477 160 I N 2.123 122.699 120.570 0.009 0.000 2.556 160 I HA 0.168 4.338 4.170 0.000 0.000 0.284 160 I C 0.866 176.988 176.117 0.007 0.000 1.114 160 I CA 0.704 62.008 61.300 0.007 0.000 1.418 160 I CB -0.097 37.904 38.000 0.002 0.000 1.394 160 I HN 0.354 nan 8.210 nan 0.000 0.552 161 T N 4.307 118.866 114.554 0.008 0.000 2.864 161 T HA 0.509 4.859 4.350 0.000 0.000 0.289 161 T C -2.071 172.634 174.700 0.008 0.000 1.082 161 T CA -1.537 60.568 62.100 0.008 0.000 1.009 161 T CB 2.167 71.040 68.868 0.007 0.000 1.234 161 T HN 0.392 nan 8.240 nan 0.000 0.526 162 P HA 0.062 nan 4.420 nan 0.000 0.231 162 P C 0.621 177.925 177.300 0.007 0.000 1.158 162 P CA 0.676 63.781 63.100 0.008 0.000 0.763 162 P CB 0.099 31.803 31.700 0.006 0.000 0.805 163 K N -0.995 119.408 120.400 0.006 0.000 2.352 163 K HA 0.098 4.418 4.320 0.000 0.000 0.194 163 K C 0.491 177.094 176.600 0.004 0.000 1.038 163 K CA 0.160 56.449 56.287 0.003 0.000 1.023 163 K CB -0.019 32.481 32.500 0.000 0.000 0.840 163 K HN 0.035 nan 8.250 nan 0.000 0.519 164 T N 2.061 116.620 114.554 0.008 0.000 2.831 164 T HA -0.005 4.345 4.350 0.000 0.000 0.291 164 T C 0.848 175.561 174.700 0.022 0.000 0.981 164 T CA 0.651 62.758 62.100 0.012 0.000 1.174 164 T CB 0.858 69.734 68.868 0.013 0.000 0.929 164 T HN 0.039 nan 8.240 nan 0.000 0.532 165 K N 2.253 122.664 120.400 0.018 0.000 2.435 165 K HA 0.436 4.756 4.320 0.000 0.000 0.199 165 K C -0.309 176.324 176.600 0.054 0.000 1.153 165 K CA 0.021 56.325 56.287 0.028 0.000 0.974 165 K CB 0.402 32.897 32.500 -0.009 0.000 0.997 165 K HN 0.477 nan 8.250 nan 0.000 0.547 166 L N 0.298 121.544 121.223 0.038 0.000 2.582 166 L HA 0.524 4.864 4.340 0.000 0.000 0.257 166 L C -2.239 174.647 176.870 0.027 0.000 0.974 166 L CA -0.972 53.901 54.840 0.055 0.000 0.851 166 L CB 1.857 43.932 42.059 0.026 0.000 1.424 166 L HN -0.034 nan 8.230 nan 0.000 0.412 167 L N 4.032 125.275 121.223 0.033 0.000 2.333 167 L HA 0.747 5.087 4.340 0.000 0.000 0.280 167 L C -1.358 175.515 176.870 0.005 0.000 1.004 167 L CA -0.372 54.472 54.840 0.007 0.000 0.820 167 L CB 1.912 43.964 42.059 -0.012 0.000 1.247 167 L HN 0.374 nan 8.230 nan 0.000 0.416 168 V N 6.065 125.955 119.914 -0.039 0.000 2.383 168 V HA 0.348 4.468 4.120 0.000 0.000 0.275 168 V C -0.565 175.535 176.094 0.010 0.000 1.036 168 V CA -0.098 62.133 62.300 -0.115 0.000 0.889 168 V CB 0.941 32.532 31.823 -0.387 0.000 0.985 168 V HN 0.683 nan 8.190 nan 0.000 0.459 169 F N 5.771 125.638 119.950 -0.138 0.000 2.513 169 F HA 0.432 4.959 4.527 0.000 0.000 0.358 169 F C 0.128 175.898 175.800 -0.050 0.000 1.118 169 F CA -0.461 57.469 58.000 -0.117 0.000 1.037 169 F CB 0.767 39.681 39.000 -0.142 0.000 1.276 169 F HN 0.527 nan 8.300 nan 0.000 0.446 170 N N 4.844 123.345 118.700 -0.332 0.000 2.501 170 N HA 0.270 5.010 4.740 0.000 0.000 0.245 170 N C -1.455 173.869 175.510 -0.311 0.000 0.974 170 N CA 0.157 53.083 53.050 -0.207 0.000 0.941 170 N CB 1.223 39.767 38.487 0.097 0.000 1.122 170 N HN 0.578 nan 8.380 nan 0.000 0.507 171 T N 3.828 118.209 114.554 -0.288 0.000 3.032 171 T HA 0.402 4.752 4.350 0.000 0.000 0.312 171 T C -2.876 171.887 174.700 0.105 0.000 1.078 171 T CA -1.278 60.761 62.100 -0.101 0.000 1.028 171 T CB 1.599 70.359 68.868 -0.180 0.000 1.091 171 T HN 0.353 nan 8.240 nan 0.000 0.457 172 P HA 0.252 nan 4.420 nan 0.000 0.272 172 P C -0.602 176.693 177.300 -0.008 0.000 1.240 172 P CA -0.326 62.812 63.100 0.062 0.000 0.791 172 P CB 0.718 32.442 31.700 0.039 0.000 0.978 173 S N 1.212 116.862 115.700 -0.082 0.000 2.541 173 S HA 0.303 4.773 4.470 0.000 0.000 0.283 173 S C -0.178 174.226 174.600 -0.327 0.000 1.196 173 S CA -0.558 57.555 58.200 -0.146 0.000 1.062 173 S CB -0.164 62.972 63.200 -0.107 0.000 1.009 173 S HN 0.445 nan 8.310 nan 0.000 0.502 174 N N 3.437 121.944 118.700 -0.322 0.000 2.372 174 N HA 0.477 5.217 4.740 0.000 0.000 0.285 174 N C -2.144 173.054 175.510 -0.521 0.000 1.008 174 N CA -2.251 50.476 53.050 -0.539 0.000 0.880 174 N CB 2.058 40.366 38.487 -0.298 0.000 1.239 174 N HN 0.392 nan 8.380 nan 0.000 0.484 175 P HA 0.096 nan 4.420 nan 0.000 0.261 175 P C 0.758 177.475 177.300 -0.972 0.000 1.268 175 P CA 0.356 62.668 63.100 -1.312 0.000 0.833 175 P CB 0.260 30.714 31.700 -2.077 0.000 1.231 176 T N -4.333 109.750 114.554 -0.785 0.000 2.985 176 T HA 0.166 4.516 4.350 0.000 0.000 0.266 176 T C 1.713 176.329 174.700 -0.140 0.000 1.076 176 T CA 1.234 63.072 62.100 -0.437 0.000 1.135 176 T CB -1.223 67.439 68.868 -0.343 0.000 0.890 176 T HN 0.173 nan 8.240 nan 0.000 0.480 177 G N 0.937 109.637 108.800 -0.167 0.000 2.162 177 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 177 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 177 G C -0.066 174.820 174.900 -0.024 0.000 0.976 177 G CA 0.359 45.408 45.100 -0.085 0.000 0.655 177 G HN 0.631 nan 8.290 nan 0.000 0.533 178 M N 0.531 120.109 119.600 -0.037 0.000 2.242 178 M HA 0.597 5.077 4.480 0.000 0.000 0.344 178 M C 0.226 176.506 176.300 -0.034 0.000 1.140 178 M CA -0.377 54.908 55.300 -0.026 0.000 1.160 178 M CB 1.580 34.157 32.600 -0.039 0.000 1.491 178 M HN 0.076 nan 8.290 nan 0.000 0.459 179 V N 5.257 125.155 119.914 -0.027 0.000 2.444 179 V HA 0.317 4.437 4.120 0.000 0.000 0.294 179 V C -1.146 174.957 176.094 0.016 0.000 1.022 179 V CA -0.836 61.486 62.300 0.037 0.000 0.850 179 V CB 1.101 32.970 31.823 0.077 0.000 0.992 179 V HN 0.616 nan 8.190 nan 0.000 0.426 180 Y N 3.051 123.380 120.300 0.048 0.000 2.402 180 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 180 Y C 1.565 177.512 175.900 0.078 0.000 1.076 180 Y CA -0.029 58.130 58.100 0.098 0.000 1.299 180 Y CB 0.844 39.431 38.460 0.212 0.000 1.197 180 Y HN 0.798 nan 8.280 nan 0.000 0.517 181 T N 2.334 116.997 114.554 0.181 0.000 2.855 181 T HA 0.040 4.390 4.350 0.000 0.000 0.314 181 T C -1.625 173.148 174.700 0.120 0.000 1.077 181 T CA -1.500 60.670 62.100 0.116 0.000 1.095 181 T CB 1.063 69.977 68.868 0.076 0.000 0.987 181 T HN 0.439 nan 8.240 nan 0.000 0.546 182 P HA -0.090 nan 4.420 nan 0.000 0.218 182 P C 0.819 178.144 177.300 0.042 0.000 1.148 182 P CA 1.087 64.213 63.100 0.043 0.000 0.822 182 P CB 0.066 31.777 31.700 0.020 0.000 0.784 183 D N -0.152 120.275 120.400 0.046 0.000 2.183 183 D HA -0.097 4.543 4.640 0.000 0.000 0.203 183 D C 2.031 178.361 176.300 0.051 0.000 0.969 183 D CA 0.895 54.916 54.000 0.035 0.000 0.842 183 D CB -0.314 40.504 40.800 0.030 0.000 0.957 183 D HN 0.320 nan 8.370 nan 0.000 0.484 184 E N 0.001 120.261 120.200 0.100 0.000 2.107 184 E HA -0.110 4.240 4.350 0.000 0.000 0.191 184 E C 2.298 178.967 176.600 0.115 0.000 0.982 184 E CA 0.831 57.325 56.400 0.156 0.000 0.809 184 E CB 0.200 30.073 29.700 0.289 0.000 0.756 184 E HN 0.241 nan 8.360 nan 0.000 0.459 185 V N -0.704 119.276 119.914 0.109 0.000 2.453 185 V HA -0.144 3.976 4.120 0.000 0.000 0.247 185 V C 2.070 178.103 176.094 -0.101 0.000 1.048 185 V CA 1.299 63.594 62.300 -0.009 0.000 1.049 185 V CB -0.417 31.464 31.823 0.096 0.000 0.672 185 V HN 0.080 nan 8.190 nan 0.000 0.457 186 R N 0.792 121.266 120.500 -0.042 0.000 2.096 186 R HA 0.007 4.347 4.340 0.000 0.000 0.235 186 R C 2.530 178.787 176.300 -0.071 0.000 1.127 186 R CA 1.563 57.630 56.100 -0.056 0.000 0.968 186 R CB -0.654 29.628 30.300 -0.028 0.000 0.861 186 R HN 0.648 nan 8.270 nan 0.000 0.440 187 A N 0.799 123.587 122.820 -0.053 0.000 1.969 187 A HA -0.092 4.228 4.320 0.000 0.000 0.218 187 A C 2.064 179.590 177.584 -0.097 0.000 1.169 187 A CA 1.010 53.016 52.037 -0.052 0.000 0.635 187 A CB -0.291 18.701 19.000 -0.014 0.000 0.810 187 A HN 0.177 nan 8.150 nan 0.000 0.445 188 I N -0.519 119.952 120.570 -0.165 0.000 2.286 188 I HA -0.195 3.975 4.170 0.000 0.000 0.245 188 I C 2.930 178.881 176.117 -0.277 0.000 1.104 188 I CA 0.870 62.007 61.300 -0.273 0.000 1.397 188 I CB -0.280 37.396 38.000 -0.541 0.000 1.072 188 I HN 0.347 nan 8.210 nan 0.000 0.417 189 A N 0.204 122.865 122.820 -0.266 0.000 1.978 189 A HA -0.297 4.023 4.320 0.000 0.000 0.220 189 A C 2.201 179.697 177.584 -0.146 0.000 1.170 189 A CA 1.890 53.803 52.037 -0.208 0.000 0.636 189 A CB -0.565 18.338 19.000 -0.161 0.000 0.810 189 A HN 0.407 nan 8.150 nan 0.000 0.448 190 Q N -0.004 119.725 119.800 -0.118 0.000 2.084 190 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 190 Q C 1.872 177.822 176.000 -0.083 0.000 0.978 190 Q CA 2.228 57.979 55.803 -0.087 0.000 0.844 190 Q CB -0.669 28.029 28.738 -0.067 0.000 0.898 190 Q HN 0.340 nan 8.270 nan 0.000 0.426 191 V N 0.611 120.470 119.914 -0.091 0.000 2.358 191 V HA -0.240 3.880 4.120 0.000 0.000 0.246 191 V C 2.275 178.320 176.094 -0.083 0.000 1.047 191 V CA 1.717 63.971 62.300 -0.077 0.000 1.035 191 V CB -1.253 30.525 31.823 -0.076 0.000 0.658 191 V HN 0.511 nan 8.190 nan 0.000 0.452 192 A N -0.210 122.543 122.820 -0.112 0.000 1.883 192 A HA -0.177 4.143 4.320 0.000 0.000 0.217 192 A C 2.397 179.919 177.584 -0.104 0.000 1.186 192 A CA 2.192 54.163 52.037 -0.109 0.000 0.624 192 A CB -0.767 18.147 19.000 -0.143 0.000 0.822 192 A HN 0.325 nan 8.150 nan 0.000 0.444 193 V N -0.025 119.821 119.914 -0.112 0.000 2.343 193 V HA -0.253 3.867 4.120 0.000 0.000 0.247 193 V C 2.619 178.665 176.094 -0.079 0.000 1.051 193 V CA 2.493 64.729 62.300 -0.107 0.000 1.036 193 V CB -0.725 31.038 31.823 -0.098 0.000 0.654 193 V HN 0.715 nan 8.190 nan 0.000 0.451 194 E N 0.836 120.997 120.200 -0.065 0.000 2.077 194 E HA -0.160 4.190 4.350 0.000 0.000 0.193 194 E C 1.975 178.551 176.600 -0.039 0.000 0.989 194 E CA 1.623 57.994 56.400 -0.047 0.000 0.800 194 E CB -0.443 29.232 29.700 -0.041 0.000 0.746 194 E HN 0.535 nan 8.360 nan 0.000 0.452 195 A N -0.591 122.205 122.820 -0.040 0.000 2.238 195 A HA 0.312 4.632 4.320 0.000 0.000 0.208 195 A C 1.657 179.228 177.584 -0.023 0.000 1.177 195 A CA 0.837 52.858 52.037 -0.026 0.000 0.804 195 A CB -0.815 18.172 19.000 -0.022 0.000 0.823 195 A HN 0.449 nan 8.150 nan 0.000 0.482 196 G N -0.166 108.608 108.800 -0.044 0.000 2.283 196 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 196 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 196 G C 0.129 175.013 174.900 -0.028 0.000 1.029 196 G CA 0.635 45.706 45.100 -0.049 0.000 0.840 196 G HN 1.386 nan 8.290 nan 0.000 0.505 197 L N -3.824 117.381 121.223 -0.030 0.000 2.343 197 L HA 0.886 5.226 4.340 0.000 0.000 0.275 197 L C 0.500 177.379 176.870 0.015 0.000 1.056 197 L CA -1.719 53.145 54.840 0.041 0.000 0.804 197 L CB 0.822 42.904 42.059 0.039 0.000 1.203 197 L HN -0.019 nan 8.230 nan 0.000 0.440 198 W N 2.163 123.444 121.300 -0.032 0.000 2.170 198 W HA 0.512 5.172 4.660 0.000 0.000 0.336 198 W C -0.380 176.116 176.519 -0.038 0.000 1.283 198 W CA 0.053 57.379 57.345 -0.032 0.000 1.224 198 W CB 1.209 30.653 29.460 -0.027 0.000 1.132 198 W HN 0.212 nan 8.180 nan 0.000 0.571 199 V N 5.140 125.154 119.914 0.166 0.000 2.588 199 V HA 0.284 4.404 4.120 0.000 0.000 0.304 199 V C -0.807 175.371 176.094 0.140 0.000 1.042 199 V CA -1.207 61.149 62.300 0.094 0.000 0.877 199 V CB 1.447 33.264 31.823 -0.011 0.000 0.996 199 V HN 0.261 nan 8.190 nan 0.000 0.425 200 L N 4.553 125.843 121.223 0.112 0.000 2.255 200 L HA 0.584 4.924 4.340 0.000 0.000 0.289 200 L C 0.201 177.134 176.870 0.106 0.000 1.046 200 L CA 0.199 55.098 54.840 0.099 0.000 0.816 200 L CB 0.979 43.068 42.059 0.050 0.000 1.197 200 L HN 0.633 nan 8.230 nan 0.000 0.427 201 S N 3.921 119.696 115.700 0.125 0.000 2.415 201 S HA 0.226 4.696 4.470 0.000 0.000 0.313 201 S C -0.368 174.281 174.600 0.082 0.000 1.067 201 S CA -0.580 57.709 58.200 0.150 0.000 1.099 201 S CB -0.258 63.050 63.200 0.181 0.000 0.991 201 S HN 0.715 nan 8.310 nan 0.000 0.491 202 D N 4.102 124.524 120.400 0.038 0.000 2.393 202 D HA 0.147 4.787 4.640 0.000 0.000 0.232 202 D C 0.245 176.528 176.300 -0.029 0.000 1.192 202 D CA -0.076 53.919 54.000 -0.008 0.000 0.882 202 D CB 0.621 41.446 40.800 0.041 0.000 1.038 202 D HN 0.639 nan 8.370 nan 0.000 0.499 203 E N 3.095 123.269 120.200 -0.043 0.000 2.496 203 E HA 0.055 4.405 4.350 0.000 0.000 0.202 203 E C 1.431 177.914 176.600 -0.195 0.000 1.021 203 E CA -0.313 56.063 56.400 -0.039 0.000 1.015 203 E CB 0.596 30.338 29.700 0.070 0.000 1.102 203 E HN 0.428 nan 8.360 nan 0.000 0.452 204 I N 0.156 120.556 120.570 -0.284 0.000 2.335 204 I HA -0.289 3.881 4.170 0.000 0.000 0.251 204 I C 0.946 176.759 176.117 -0.507 0.000 1.129 204 I CA 1.627 62.654 61.300 -0.455 0.000 1.402 204 I CB 0.084 37.706 38.000 -0.630 0.000 1.069 204 I HN 0.184 nan 8.210 nan 0.000 0.424 205 Y N 0.642 120.818 120.300 -0.206 0.000 2.493 205 Y HA 0.099 4.649 4.550 0.000 0.000 0.275 205 Y C 1.948 177.712 175.900 -0.227 0.000 1.183 205 Y CA 0.271 58.258 58.100 -0.188 0.000 1.258 205 Y CB -0.830 37.526 38.460 -0.173 0.000 1.108 205 Y HN 0.369 nan 8.280 nan 0.000 0.521 206 E N 0.156 120.201 120.200 -0.259 0.000 2.169 206 E HA -0.263 4.087 4.350 0.000 0.000 0.202 206 E C 1.438 177.868 176.600 -0.283 0.000 1.016 206 E CA 1.587 57.663 56.400 -0.541 0.000 0.817 206 E CB -0.119 29.091 29.700 -0.817 0.000 0.736 206 E HN 0.088 nan 8.360 nan 0.000 0.462 207 K N 0.130 120.412 120.400 -0.196 0.000 2.361 207 K HA 0.114 4.434 4.320 0.000 0.000 0.196 207 K C 0.343 176.859 176.600 -0.139 0.000 1.039 207 K CA 0.141 56.334 56.287 -0.156 0.000 1.001 207 K CB 0.493 32.885 32.500 -0.180 0.000 0.795 207 K HN 0.253 nan 8.250 nan 0.000 0.495 208 I N 3.031 123.546 120.570 -0.091 0.000 2.243 208 I HA 0.195 4.365 4.170 0.000 0.000 0.297 208 I C -0.025 175.929 176.117 -0.272 0.000 1.161 208 I CA -0.119 61.116 61.300 -0.108 0.000 1.298 208 I CB -1.040 37.037 38.000 0.128 0.000 1.475 208 I HN -0.134 nan 8.210 nan 0.000 0.561 209 L N 5.754 126.721 121.223 -0.427 0.000 2.333 209 L HA 0.588 4.928 4.340 0.000 0.000 0.263 209 L C -0.874 175.626 176.870 -0.618 0.000 1.014 209 L CA -0.841 53.763 54.840 -0.393 0.000 0.820 209 L CB 2.297 44.279 42.059 -0.128 0.000 1.352 209 L HN 0.227 nan 8.230 nan 0.000 0.421 210 Y N -1.521 118.820 120.300 0.068 0.000 2.665 210 Y HA 0.314 4.864 4.550 0.000 0.000 0.336 210 Y C -0.184 175.740 175.900 0.041 0.000 1.085 210 Y CA -1.256 56.879 58.100 0.059 0.000 1.096 210 Y CB 0.817 39.314 38.460 0.062 0.000 1.301 210 Y HN 0.541 nan 8.280 nan 0.000 0.493 211 D N 1.631 122.159 120.400 0.213 0.000 2.720 211 D HA -0.206 4.434 4.640 0.000 0.000 0.229 211 D C -0.047 176.302 176.300 0.083 0.000 1.198 211 D CA 1.843 55.913 54.000 0.116 0.000 0.639 211 D CB -1.587 39.270 40.800 0.096 0.000 1.003 211 D HN 0.807 nan 8.370 nan 0.000 0.411 212 D N -3.802 116.640 120.400 0.069 0.000 2.792 212 D HA -0.249 4.391 4.640 0.000 0.000 0.231 212 D C 0.179 176.507 176.300 0.048 0.000 1.160 212 D CA 1.126 55.154 54.000 0.047 0.000 0.697 212 D CB -1.335 39.488 40.800 0.037 0.000 1.070 212 D HN 0.678 nan 8.370 nan 0.000 0.426 213 A N -0.406 122.449 122.820 0.059 0.000 2.406 213 A HA 0.473 4.793 4.320 0.000 0.000 0.243 213 A C 0.466 178.084 177.584 0.057 0.000 1.082 213 A CA -0.014 52.060 52.037 0.062 0.000 0.786 213 A CB 0.481 19.529 19.000 0.079 0.000 1.029 213 A HN 0.392 nan 8.150 nan 0.000 0.495 214 Q N 0.342 120.182 119.800 0.066 0.000 2.353 214 Q HA 0.324 4.664 4.340 0.000 0.000 0.268 214 Q C -0.915 175.149 176.000 0.106 0.000 1.045 214 Q CA -0.591 55.257 55.803 0.074 0.000 0.811 214 Q CB 2.274 31.043 28.738 0.051 0.000 1.305 214 Q HN 0.840 nan 8.270 nan 0.000 0.447 215 H N 2.838 121.927 119.070 0.033 0.000 2.488 215 H HA 0.436 4.992 4.556 0.000 0.000 0.322 215 H C -1.664 173.696 175.328 0.053 0.000 1.078 215 H CA -0.616 55.459 56.048 0.045 0.000 1.260 215 H CB 1.116 30.895 29.762 0.028 0.000 1.425 215 H HN 0.434 nan 8.280 nan 0.000 0.471 216 L N 4.639 125.558 121.223 -0.506 0.000 2.372 216 L HA 0.272 4.612 4.340 0.000 0.000 0.274 216 L C -0.633 176.006 176.870 -0.384 0.000 0.988 216 L CA -0.327 54.336 54.840 -0.296 0.000 0.833 216 L CB 1.648 43.645 42.059 -0.104 0.000 1.236 216 L HN 0.499 nan 8.230 nan 0.000 0.410 217 S N 5.250 120.840 115.700 -0.182 0.000 2.537 217 S HA 0.144 4.614 4.470 0.000 0.000 0.286 217 S C 1.518 176.132 174.600 0.023 0.000 1.299 217 S CA -0.122 58.081 58.200 0.005 0.000 1.067 217 S CB 0.574 63.863 63.200 0.149 0.000 0.864 217 S HN 0.785 nan 8.310 nan 0.000 0.494 218 I N 3.156 123.769 120.570 0.072 0.000 2.423 218 I HA -0.151 4.019 4.170 0.000 0.000 0.254 218 I C 2.108 178.231 176.117 0.010 0.000 1.151 218 I CA 1.255 62.572 61.300 0.029 0.000 1.421 218 I CB -0.403 37.611 38.000 0.023 0.000 1.079 218 I HN 0.823 nan 8.210 nan 0.000 0.431 219 G N -0.157 108.674 108.800 0.051 0.000 2.559 219 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 219 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 219 G C 1.395 176.347 174.900 0.087 0.000 1.126 219 G CA 0.539 45.673 45.100 0.057 0.000 0.778 219 G HN 0.531 nan 8.290 nan 0.000 0.543 220 A N 0.149 123.001 122.820 0.053 0.000 2.308 220 A HA 0.690 5.010 4.320 0.000 0.000 0.217 220 A C 2.335 179.918 177.584 -0.002 0.000 1.216 220 A CA 1.076 53.129 52.037 0.028 0.000 0.864 220 A CB -0.072 18.940 19.000 0.021 0.000 0.902 220 A HN 0.431 nan 8.150 nan 0.000 0.499 221 A N 0.015 122.829 122.820 -0.010 0.000 1.968 221 A HA 0.313 4.633 4.320 0.000 0.000 0.217 221 A C 1.213 178.777 177.584 -0.033 0.000 1.169 221 A CA 1.498 53.517 52.037 -0.029 0.000 0.638 221 A CB -0.334 18.637 19.000 -0.049 0.000 0.812 221 A HN 1.365 nan 8.150 nan 0.000 0.446 222 S N -4.052 111.632 115.700 -0.026 0.000 2.611 222 S HA 0.405 4.875 4.470 0.000 0.000 0.270 222 S C -2.733 171.854 174.600 -0.023 0.000 1.131 222 S CA -0.265 57.914 58.200 -0.035 0.000 0.826 222 S CB 0.957 64.131 63.200 -0.044 0.000 1.095 222 S HN -0.060 nan 8.310 nan 0.000 0.461 223 P HA -0.030 nan 4.420 nan 0.000 0.218 223 P C 0.801 178.102 177.300 0.001 0.000 1.149 223 P CA 1.411 64.480 63.100 -0.053 0.000 0.817 223 P CB 0.003 31.649 31.700 -0.090 0.000 0.785 224 E N 0.467 120.649 120.200 -0.030 0.000 2.107 224 E HA -0.029 4.321 4.350 0.000 0.000 0.191 224 E C 2.304 178.856 176.600 -0.081 0.000 0.982 224 E CA 1.334 57.702 56.400 -0.054 0.000 0.809 224 E CB -1.181 28.479 29.700 -0.068 0.000 0.756 224 E HN 0.197 nan 8.360 nan 0.000 0.459 225 A N 0.149 122.932 122.820 -0.061 0.000 1.930 225 A HA -0.195 4.125 4.320 0.000 0.000 0.217 225 A C 2.107 179.650 177.584 -0.069 0.000 1.175 225 A CA 1.368 53.352 52.037 -0.089 0.000 0.627 225 A CB -0.819 18.141 19.000 -0.066 0.000 0.815 225 A HN 0.414 nan 8.150 nan 0.000 0.443 226 Y N 0.837 121.062 120.300 -0.126 0.000 2.224 226 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 226 Y C 2.083 177.913 175.900 -0.117 0.000 1.146 226 Y CA 1.986 60.024 58.100 -0.103 0.000 1.182 226 Y CB 0.018 38.407 38.460 -0.119 0.000 0.983 226 Y HN 0.308 nan 8.280 nan 0.000 0.524 227 E N 0.220 120.430 120.200 0.016 0.000 2.208 227 E HA -0.105 4.245 4.350 0.000 0.000 0.193 227 E C 1.113 177.384 176.600 -0.548 0.000 0.988 227 E CA 0.796 57.124 56.400 -0.120 0.000 0.828 227 E CB -0.059 29.608 29.700 -0.054 0.000 0.763 227 E HN 0.276 nan 8.360 nan 0.000 0.478 228 R N 0.443 120.519 120.500 -0.706 0.000 2.767 228 R HA 0.138 4.478 4.340 0.000 0.000 0.377 228 R C -0.788 175.020 176.300 -0.820 0.000 1.151 228 R CA -0.112 55.152 56.100 -1.394 0.000 1.046 228 R CB 0.433 30.121 30.300 -1.019 0.000 1.404 228 R HN 0.016 nan 8.270 nan 0.000 0.580 229 S N -1.783 113.669 115.700 -0.414 0.000 2.556 229 S HA 0.727 5.197 4.470 0.000 0.000 0.271 229 S C -0.620 174.055 174.600 0.125 0.000 1.135 229 S CA -0.798 57.384 58.200 -0.030 0.000 0.858 229 S CB 1.994 65.162 63.200 -0.053 0.000 1.114 229 S HN 0.021 nan 8.310 nan 0.000 0.468 230 V N -0.849 119.179 119.914 0.189 0.000 2.876 230 V HA 0.896 5.016 4.120 0.000 0.000 0.312 230 V C -0.807 175.362 176.094 0.124 0.000 1.085 230 V CA -0.872 61.520 62.300 0.155 0.000 0.945 230 V CB 1.424 33.341 31.823 0.156 0.000 1.017 230 V HN 0.845 nan 8.190 nan 0.000 0.428 231 V N 2.541 122.520 119.914 0.108 0.000 2.394 231 V HA 0.427 4.547 4.120 0.000 0.000 0.282 231 V C -0.016 176.118 176.094 0.068 0.000 1.031 231 V CA -0.133 62.242 62.300 0.125 0.000 0.881 231 V CB 1.234 33.185 31.823 0.214 0.000 0.982 231 V HN 1.109 nan 8.190 nan 0.000 0.451 232 C N 4.496 123.796 119.300 -0.000 0.000 2.301 232 C HA 0.821 5.281 4.460 0.000 0.000 0.323 232 C C 0.616 175.457 174.990 -0.248 0.000 1.265 232 C CA -0.060 58.901 59.018 -0.095 0.000 1.503 232 C CB 0.466 28.192 27.740 -0.024 0.000 2.195 232 C HN 1.008 nan 8.230 nan 0.000 0.477 233 S N 1.810 117.175 115.700 -0.558 0.000 2.873 233 S HA 0.947 5.417 4.470 0.000 0.000 0.303 233 S C -0.475 173.553 174.600 -0.954 0.000 1.222 233 S CA 0.395 58.176 58.200 -0.699 0.000 0.923 233 S CB 1.423 64.260 63.200 -0.604 0.000 1.286 233 S HN 1.364 nan 8.310 nan 0.000 0.571 234 G N 0.001 108.321 108.800 -0.800 0.000 2.325 234 G HA2 0.415 4.375 3.960 0.000 0.000 0.295 234 G HA3 0.415 4.375 3.960 0.000 0.000 0.295 234 G C -1.159 173.502 174.900 -0.398 0.000 1.274 234 G CA -0.361 44.423 45.100 -0.526 0.000 0.857 234 G HN 0.498 nan 8.290 nan 0.000 0.499 235 F N 1.250 121.180 119.950 -0.034 0.000 2.749 235 F HA 0.394 4.921 4.527 0.000 0.000 0.300 235 F C 2.641 178.464 175.800 0.038 0.000 1.103 235 F CA 0.833 58.876 58.000 0.073 0.000 1.342 235 F CB 0.114 39.084 39.000 -0.049 0.000 1.098 235 F HN 0.543 nan 8.300 nan 0.000 0.586 236 A N 0.953 123.845 122.820 0.120 0.000 1.884 236 A HA -0.223 4.097 4.320 0.000 0.000 0.219 236 A C 2.371 179.986 177.584 0.052 0.000 1.197 236 A CA 1.876 53.962 52.037 0.082 0.000 0.637 236 A CB -0.363 18.663 19.000 0.044 0.000 0.827 236 A HN 0.133 nan 8.150 nan 0.000 0.450 237 K N -1.089 119.281 120.400 -0.050 0.000 2.098 237 K HA 0.009 4.329 4.320 0.000 0.000 0.203 237 K C 2.050 178.624 176.600 -0.044 0.000 1.051 237 K CA 1.550 57.838 56.287 0.002 0.000 0.957 237 K CB -1.302 31.094 32.500 -0.173 0.000 0.738 237 K HN 0.472 nan 8.250 nan 0.000 0.447 238 T N 0.867 115.291 114.554 -0.217 0.000 2.788 238 T HA -0.118 4.232 4.350 0.000 0.000 0.268 238 T C 0.974 175.281 174.700 -0.654 0.000 1.044 238 T CA 1.352 63.156 62.100 -0.494 0.000 1.139 238 T CB -0.202 68.206 68.868 -0.767 0.000 0.867 238 T HN 0.196 nan 8.240 nan 0.000 0.454 239 Y N 0.007 120.291 120.300 -0.026 0.000 2.636 239 Y HA 0.643 5.193 4.550 0.000 0.000 0.260 239 Y C 1.064 176.922 175.900 -0.070 0.000 1.177 239 Y CA -0.848 57.214 58.100 -0.063 0.000 1.209 239 Y CB -0.416 37.987 38.460 -0.095 0.000 1.166 239 Y HN 0.156 nan 8.280 nan 0.000 0.531 240 A N 0.922 123.781 122.820 0.065 0.000 2.466 240 A HA -0.268 4.052 4.320 0.000 0.000 0.295 240 A C 0.418 178.074 177.584 0.120 0.000 1.465 240 A CA 1.358 53.462 52.037 0.111 0.000 0.744 240 A CB -1.971 17.110 19.000 0.136 0.000 1.098 240 A HN 0.586 nan 8.150 nan 0.000 0.402 241 M N 0.235 119.892 119.600 0.095 0.000 2.785 241 M HA 0.054 4.534 4.480 0.000 0.000 0.374 241 M C 1.737 178.206 176.300 0.281 0.000 1.221 241 M CA 0.591 55.930 55.300 0.065 0.000 0.912 241 M CB 0.170 32.563 32.600 -0.344 0.000 1.355 241 M HN 0.779 nan 8.290 nan 0.000 0.513 242 T N -2.329 112.377 114.554 0.253 0.000 2.699 242 T HA -0.145 4.205 4.350 0.000 0.000 0.268 242 T C 1.815 176.660 174.700 0.243 0.000 1.036 242 T CA 1.909 64.144 62.100 0.225 0.000 1.147 242 T CB -0.640 68.350 68.868 0.204 0.000 0.862 242 T HN 0.583 nan 8.240 nan 0.000 0.446 243 G N -0.873 108.095 108.800 0.280 0.000 2.744 243 G HA2 0.095 4.055 3.960 0.000 0.000 0.211 243 G HA3 0.095 4.055 3.960 0.000 0.000 0.211 243 G C 0.949 175.942 174.900 0.154 0.000 1.143 243 G CA -0.124 45.085 45.100 0.182 0.000 0.788 243 G HN 0.564 nan 8.290 nan 0.000 0.534 244 W N 0.152 121.473 121.300 0.036 0.000 2.476 244 W HA 0.215 4.875 4.660 0.000 0.000 0.281 244 W C 0.802 177.317 176.519 -0.008 0.000 1.230 244 W CA 0.113 57.462 57.345 0.007 0.000 1.287 244 W CB 0.271 29.724 29.460 -0.011 0.000 1.108 244 W HN 0.001 nan 8.180 nan 0.000 0.567 245 R N -0.678 119.967 120.500 0.242 0.000 3.201 245 R HA -0.131 4.209 4.340 0.000 0.000 0.254 245 R C -1.377 175.002 176.300 0.132 0.000 0.978 245 R CA 0.389 56.575 56.100 0.143 0.000 0.661 245 R CB -2.866 27.480 30.300 0.077 0.000 1.170 245 R HN 0.066 nan 8.270 nan 0.000 0.430 246 V N -0.470 119.544 119.914 0.167 0.000 2.525 246 V HA 0.879 4.999 4.120 0.000 0.000 0.299 246 V C 0.932 177.187 176.094 0.268 0.000 1.034 246 V CA 0.008 62.399 62.300 0.152 0.000 0.863 246 V CB 2.244 34.081 31.823 0.022 0.000 0.999 246 V HN 0.605 nan 8.190 nan 0.000 0.423 247 G N 3.358 112.291 108.800 0.222 0.000 2.911 247 G HA2 0.936 4.896 3.960 0.000 0.000 0.299 247 G HA3 0.936 4.896 3.960 0.000 0.000 0.299 247 G C -1.469 173.550 174.900 0.198 0.000 1.283 247 G CA -0.531 44.637 45.100 0.113 0.000 0.805 247 G HN 0.947 nan 8.290 nan 0.000 0.548 248 F N -2.308 117.686 119.950 0.074 0.000 2.770 248 F HA 0.779 5.306 4.527 0.000 0.000 0.313 248 F C -2.052 173.754 175.800 0.010 0.000 1.154 248 F CA -1.472 56.558 58.000 0.050 0.000 0.923 248 F CB 1.538 40.577 39.000 0.064 0.000 1.301 248 F HN 0.615 nan 8.300 nan 0.000 0.449 249 L N 2.466 123.867 121.223 0.297 0.000 2.362 249 L HA 0.965 5.305 4.340 0.000 0.000 0.275 249 L C -1.121 175.824 176.870 0.125 0.000 0.998 249 L CA -0.797 54.139 54.840 0.160 0.000 0.820 249 L CB 1.442 43.547 42.059 0.075 0.000 1.270 249 L HN 1.162 nan 8.230 nan 0.000 0.415 250 A N 3.229 126.062 122.820 0.022 0.000 2.359 250 A HA 0.980 5.300 4.320 0.000 0.000 0.303 250 A C -0.244 177.107 177.584 -0.389 0.000 1.066 250 A CA 0.268 52.106 52.037 -0.332 0.000 0.730 250 A CB 1.237 19.911 19.000 -0.544 0.000 1.211 250 A HN 1.222 nan 8.150 nan 0.000 0.439 251 G N 1.099 109.675 108.800 -0.374 0.000 2.427 251 G HA2 0.600 4.560 3.960 0.000 0.000 0.306 251 G HA3 0.600 4.560 3.960 0.000 0.000 0.306 251 G C -3.518 171.423 174.900 0.067 0.000 1.280 251 G CA -0.741 44.322 45.100 -0.062 0.000 0.837 251 G HN 0.469 nan 8.290 nan 0.000 0.482 252 P HA 0.233 nan 4.420 nan 0.000 0.266 252 P C 1.351 178.729 177.300 0.129 0.000 1.195 252 P CA -0.311 62.902 63.100 0.188 0.000 0.768 252 P CB 1.176 33.041 31.700 0.276 0.000 0.838 253 V N 5.887 125.873 119.914 0.121 0.000 2.278 253 V HA -0.229 3.891 4.120 0.000 0.000 0.251 253 V C -0.690 175.437 176.094 0.056 0.000 1.062 253 V CA 2.542 64.889 62.300 0.079 0.000 1.038 253 V CB -2.226 29.645 31.823 0.079 0.000 0.646 253 V HN 0.687 nan 8.190 nan 0.000 0.447 254 P HA -0.168 nan 4.420 nan 0.000 0.215 254 P C 1.912 179.213 177.300 0.001 0.000 1.157 254 P CA 1.296 64.419 63.100 0.038 0.000 0.874 254 P CB -0.094 31.641 31.700 0.059 0.000 0.790 255 L N -0.586 120.633 121.223 -0.005 0.000 2.027 255 L HA -0.111 4.229 4.340 0.000 0.000 0.206 255 L C 2.172 179.013 176.870 -0.048 0.000 1.074 255 L CA 1.803 56.594 54.840 -0.081 0.000 0.745 255 L CB -1.237 40.738 42.059 -0.140 0.000 0.898 255 L HN -0.196 nan 8.230 nan 0.000 0.433 256 V N -0.006 119.901 119.914 -0.011 0.000 2.332 256 V HA -0.331 3.789 4.120 0.000 0.000 0.248 256 V C 2.590 178.680 176.094 -0.007 0.000 1.055 256 V CA 2.117 64.412 62.300 -0.008 0.000 1.038 256 V CB -0.794 31.028 31.823 -0.002 0.000 0.651 256 V HN 0.471 nan 8.190 nan 0.000 0.450 257 K N 0.235 120.634 120.400 -0.002 0.000 2.097 257 K HA -0.114 4.206 4.320 0.000 0.000 0.206 257 K C 2.294 178.889 176.600 -0.009 0.000 1.049 257 K CA 1.452 57.738 56.287 -0.002 0.000 0.933 257 K CB -0.376 32.128 32.500 0.005 0.000 0.717 257 K HN 0.496 nan 8.250 nan 0.000 0.442 258 A N 1.550 124.357 122.820 -0.021 0.000 1.897 258 A HA -0.036 4.284 4.320 0.000 0.000 0.215 258 A C 2.374 179.941 177.584 -0.028 0.000 1.181 258 A CA 1.597 53.616 52.037 -0.029 0.000 0.620 258 A CB -0.536 18.430 19.000 -0.057 0.000 0.821 258 A HN 0.306 nan 8.150 nan 0.000 0.443 259 A N -1.037 121.763 122.820 -0.034 0.000 1.969 259 A HA -0.042 4.278 4.320 0.000 0.000 0.218 259 A C 2.224 179.807 177.584 -0.002 0.000 1.169 259 A CA 2.124 54.147 52.037 -0.023 0.000 0.635 259 A CB -1.044 17.943 19.000 -0.022 0.000 0.810 259 A HN 0.412 nan 8.150 nan 0.000 0.445 260 T N -0.038 114.513 114.554 -0.005 0.000 2.904 260 T HA -0.084 4.266 4.350 0.000 0.000 0.267 260 T C 1.863 176.548 174.700 -0.024 0.000 1.059 260 T CA 1.585 63.679 62.100 -0.008 0.000 1.137 260 T CB -0.138 68.723 68.868 -0.011 0.000 0.879 260 T HN 0.563 nan 8.240 nan 0.000 0.467 261 K N 0.756 121.150 120.400 -0.010 0.000 2.057 261 K HA 0.043 4.363 4.320 0.000 0.000 0.207 261 K C 2.144 178.769 176.600 0.043 0.000 1.049 261 K CA 1.083 57.374 56.287 0.008 0.000 0.931 261 K CB -0.266 32.270 32.500 0.060 0.000 0.714 261 K HN 0.328 nan 8.250 nan 0.000 0.440 262 I N 0.912 121.510 120.570 0.046 0.000 2.179 262 I HA -0.298 3.872 4.170 0.000 0.000 0.242 262 I C 2.716 178.872 176.117 0.065 0.000 1.088 262 I CA 1.162 62.504 61.300 0.070 0.000 1.357 262 I CB -0.223 37.796 38.000 0.031 0.000 1.051 262 I HN 0.197 nan 8.210 nan 0.000 0.409 263 Q N 1.376 121.196 119.800 0.034 0.000 2.061 263 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 263 Q C 2.135 178.121 176.000 -0.022 0.000 0.984 263 Q CA 2.313 58.134 55.803 0.030 0.000 0.846 263 Q CB -0.669 28.082 28.738 0.021 0.000 0.902 263 Q HN 0.484 nan 8.270 nan 0.000 0.421 264 G N -1.662 107.069 108.800 -0.114 0.000 2.470 264 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 264 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 264 G C 0.463 175.172 174.900 -0.319 0.000 1.121 264 G CA 1.028 45.976 45.100 -0.254 0.000 0.766 264 G HN 0.575 nan 8.290 nan 0.000 0.553 265 H N -1.007 118.067 119.070 0.008 0.000 2.486 265 H HA 0.308 4.864 4.556 0.000 0.000 0.284 265 H C 1.711 177.056 175.328 0.029 0.000 1.103 265 H CA 0.237 56.291 56.048 0.009 0.000 1.089 265 H CB 0.812 30.577 29.762 0.005 0.000 1.603 265 H HN 0.449 nan 8.280 nan 0.000 0.557 266 S N -1.784 113.982 115.700 0.111 0.000 3.325 266 S HA -0.036 4.434 4.470 0.000 0.000 0.254 266 S C 1.687 176.328 174.600 0.069 0.000 1.084 266 S CA 0.525 58.788 58.200 0.106 0.000 0.786 266 S CB 0.169 63.455 63.200 0.145 0.000 0.849 266 S HN 0.290 nan 8.310 nan 0.000 0.483 267 T N -1.394 113.192 114.554 0.054 0.000 2.986 267 T HA 0.515 4.865 4.350 0.000 0.000 0.264 267 T C 0.517 175.240 174.700 0.038 0.000 0.964 267 T CA 0.681 62.806 62.100 0.041 0.000 0.895 267 T CB 0.068 68.957 68.868 0.035 0.000 1.163 267 T HN 0.527 nan 8.240 nan 0.000 0.517 268 S N 1.747 117.455 115.700 0.013 0.000 3.569 268 S HA -0.165 4.305 4.470 0.000 0.000 0.635 268 S C -0.077 174.535 174.600 0.019 0.000 2.396 268 S CA 0.201 58.396 58.200 -0.008 0.000 2.612 268 S CB -1.472 61.740 63.200 0.020 0.000 0.331 268 S HN 1.282 nan 8.310 nan 0.000 1.764 269 N N 0.563 119.285 118.700 0.036 0.000 2.416 269 N HA 0.364 5.104 4.740 0.000 0.000 0.246 269 N C -0.252 175.276 175.510 0.031 0.000 1.260 269 N CA -0.502 52.572 53.050 0.040 0.000 0.897 269 N CB 0.268 38.791 38.487 0.060 0.000 1.110 269 N HN 0.538 nan 8.380 nan 0.000 0.439 270 V N 0.930 120.852 119.914 0.014 0.000 2.843 270 V HA -0.062 4.058 4.120 0.000 0.000 0.305 270 V C 0.958 177.011 176.094 -0.068 0.000 1.065 270 V CA -1.089 61.202 62.300 -0.014 0.000 1.116 270 V CB 0.625 32.450 31.823 0.003 0.000 0.968 270 V HN 1.051 nan 8.190 nan 0.000 0.487 271 C N 5.322 124.535 119.300 -0.145 0.000 2.067 271 C HA -0.083 4.377 4.460 0.000 0.000 0.408 271 C C 2.189 176.964 174.990 -0.359 0.000 1.539 271 C CA 0.883 59.696 59.018 -0.342 0.000 1.434 271 C CB -1.428 26.018 27.740 -0.489 0.000 2.621 271 C HN 1.106 nan 8.230 nan 0.000 0.610 272 T N 6.213 120.596 114.554 -0.285 0.000 2.635 272 T HA -0.238 4.112 4.350 0.000 0.000 0.267 272 T C 1.137 175.867 174.700 0.049 0.000 1.040 272 T CA 2.675 64.743 62.100 -0.054 0.000 1.156 272 T CB -0.358 68.547 68.868 0.063 0.000 0.863 272 T HN 0.899 nan 8.240 nan 0.000 0.430 273 F N 1.457 121.452 119.950 0.076 0.000 2.407 273 F HA 0.403 4.930 4.527 0.000 0.000 0.299 273 F C 2.440 178.332 175.800 0.153 0.000 1.097 273 F CA 0.067 58.108 58.000 0.068 0.000 1.422 273 F CB -1.084 37.885 39.000 -0.051 0.000 1.067 273 F HN 0.113 nan 8.300 nan 0.000 0.539 274 A N 0.662 123.400 122.820 -0.135 0.000 1.929 274 A HA -0.146 4.174 4.320 0.000 0.000 0.216 274 A C 2.286 179.966 177.584 0.160 0.000 1.176 274 A CA 1.288 53.389 52.037 0.106 0.000 0.628 274 A CB -0.764 18.193 19.000 -0.072 0.000 0.816 274 A HN 0.533 nan 8.150 nan 0.000 0.444 275 Q N -1.623 118.201 119.800 0.041 0.000 2.124 275 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 275 Q C 1.758 177.704 176.000 -0.089 0.000 0.977 275 Q CA 1.651 57.419 55.803 -0.058 0.000 0.850 275 Q CB -0.318 28.389 28.738 -0.053 0.000 0.901 275 Q HN 0.827 nan 8.270 nan 0.000 0.429 276 Y N 0.013 120.299 120.300 -0.023 0.000 2.293 276 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 276 Y C 2.419 178.284 175.900 -0.057 0.000 1.137 276 Y CA 1.229 59.320 58.100 -0.016 0.000 1.202 276 Y CB -0.575 37.917 38.460 0.053 0.000 0.990 276 Y HN 0.166 nan 8.280 nan 0.000 0.537 277 G N -0.678 108.205 108.800 0.139 0.000 2.402 277 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 277 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 277 G C 1.910 176.542 174.900 -0.447 0.000 1.162 277 G CA 0.859 45.925 45.100 -0.057 0.000 0.777 277 G HN 0.450 nan 8.290 nan 0.000 0.539 278 A N 0.635 123.102 122.820 -0.589 0.000 1.969 278 A HA 0.103 4.423 4.320 0.000 0.000 0.218 278 A C 2.365 179.496 177.584 -0.756 0.000 1.169 278 A CA 1.027 52.392 52.037 -1.119 0.000 0.635 278 A CB -0.299 17.734 19.000 -1.612 0.000 0.810 278 A HN 0.382 nan 8.150 nan 0.000 0.445 279 I N -0.192 120.118 120.570 -0.434 0.000 2.163 279 I HA -0.319 3.851 4.170 0.000 0.000 0.243 279 I C 2.989 179.017 176.117 -0.148 0.000 1.085 279 I CA 1.208 62.364 61.300 -0.241 0.000 1.347 279 I CB -0.385 37.474 38.000 -0.235 0.000 1.044 279 I HN 0.365 nan 8.210 nan 0.000 0.408 280 A N 0.695 123.421 122.820 -0.156 0.000 1.940 280 A HA -0.186 4.134 4.320 0.000 0.000 0.219 280 A C 2.535 180.056 177.584 -0.105 0.000 1.176 280 A CA 1.851 53.843 52.037 -0.075 0.000 0.631 280 A CB -0.804 18.155 19.000 -0.068 0.000 0.814 280 A HN 0.463 nan 8.150 nan 0.000 0.446 281 A N -1.460 121.144 122.820 -0.359 0.000 1.940 281 A HA -0.104 4.216 4.320 0.000 0.000 0.219 281 A C 2.110 179.623 177.584 -0.118 0.000 1.176 281 A CA 1.730 53.427 52.037 -0.566 0.000 0.631 281 A CB -0.632 17.656 19.000 -1.188 0.000 0.814 281 A HN 0.565 nan 8.150 nan 0.000 0.446 282 Y N -0.317 119.938 120.300 -0.076 0.000 2.347 282 Y HA 0.065 4.615 4.550 0.000 0.000 0.294 282 Y C 2.277 178.201 175.900 0.041 0.000 1.117 282 Y CA 0.673 58.808 58.100 0.058 0.000 1.184 282 Y CB -0.603 37.929 38.460 0.120 0.000 1.047 282 Y HN 0.461 nan 8.280 nan 0.000 0.546 283 E N 0.103 120.411 120.200 0.180 0.000 2.347 283 E HA -0.068 4.282 4.350 0.000 0.000 0.196 283 E C 0.258 176.911 176.600 0.088 0.000 1.008 283 E CA 0.274 56.737 56.400 0.105 0.000 0.852 283 E CB 0.072 29.813 29.700 0.068 0.000 0.783 283 E HN 0.385 nan 8.360 nan 0.000 0.505 284 N N 0.277 119.044 118.700 0.111 0.000 2.604 284 N HA 0.066 4.806 4.740 0.000 0.000 0.297 284 N C -0.274 175.273 175.510 0.061 0.000 1.266 284 N CA -0.323 52.769 53.050 0.070 0.000 0.961 284 N CB 0.915 39.441 38.487 0.066 0.000 1.166 284 N HN -0.132 nan 8.380 nan 0.000 0.601 285 S N 0.043 115.736 115.700 -0.012 0.000 2.563 285 S HA -0.032 4.438 4.470 0.000 0.000 0.284 285 S C 0.583 175.216 174.600 0.055 0.000 1.331 285 S CA -0.008 58.191 58.200 -0.001 0.000 1.047 285 S CB 0.229 63.399 63.200 -0.050 0.000 0.859 285 S HN 0.271 nan 8.310 nan 0.000 0.514 286 Q N 2.317 122.162 119.800 0.074 0.000 2.222 286 Q HA 0.112 4.452 4.340 0.000 0.000 0.206 286 Q C 0.502 176.539 176.000 0.063 0.000 0.877 286 Q CA -0.019 55.854 55.803 0.116 0.000 0.958 286 Q CB -0.017 28.777 28.738 0.094 0.000 1.075 286 Q HN 0.678 nan 8.270 nan 0.000 0.483 287 D N 0.353 120.773 120.400 0.033 0.000 2.123 287 D HA -0.165 4.475 4.640 0.000 0.000 0.196 287 D C 1.930 178.245 176.300 0.025 0.000 0.992 287 D CA 1.425 55.434 54.000 0.015 0.000 0.833 287 D CB -0.261 40.538 40.800 -0.001 0.000 0.954 287 D HN 0.480 nan 8.370 nan 0.000 0.455 288 C N -0.373 118.966 119.300 0.066 0.000 2.413 288 C HA -0.077 4.383 4.460 0.000 0.000 0.276 288 C C 2.725 177.711 174.990 -0.006 0.000 1.248 288 C CA 0.120 59.188 59.018 0.084 0.000 1.742 288 C CB -1.214 26.653 27.740 0.211 0.000 2.017 288 C HN 0.105 nan 8.230 nan 0.000 0.481 289 V N 1.092 120.998 119.914 -0.014 0.000 2.295 289 V HA -0.211 3.909 4.120 0.000 0.000 0.246 289 V C 3.065 179.062 176.094 -0.161 0.000 1.049 289 V CA 2.224 64.441 62.300 -0.139 0.000 1.024 289 V CB -0.819 30.924 31.823 -0.134 0.000 0.648 289 V HN 0.523 nan 8.190 nan 0.000 0.447 290 Q N -0.154 119.593 119.800 -0.089 0.000 2.167 290 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 290 Q C 2.200 178.154 176.000 -0.077 0.000 0.970 290 Q CA 1.397 57.154 55.803 -0.076 0.000 0.855 290 Q CB -0.251 28.466 28.738 -0.034 0.000 0.911 290 Q HN 0.735 nan 8.270 nan 0.000 0.438 291 E N 0.325 120.488 120.200 -0.063 0.000 2.047 291 E HA -0.136 4.214 4.350 0.000 0.000 0.191 291 E C 1.960 178.497 176.600 -0.105 0.000 0.987 291 E CA 0.895 57.277 56.400 -0.029 0.000 0.799 291 E CB -0.150 29.567 29.700 0.027 0.000 0.752 291 E HN 0.258 nan 8.360 nan 0.000 0.449 292 M N 0.918 120.335 119.600 -0.306 0.000 2.132 292 M HA -0.144 4.336 4.480 0.000 0.000 0.263 292 M C 2.230 178.049 176.300 -0.802 0.000 1.065 292 M CA 1.240 56.040 55.300 -0.834 0.000 1.122 292 M CB 0.052 31.953 32.600 -1.165 0.000 1.365 292 M HN 0.151 nan 8.290 nan 0.000 0.411 293 L N 0.185 121.125 121.223 -0.472 0.000 2.079 293 L HA -0.187 4.154 4.340 0.000 0.000 0.210 293 L C 2.549 179.425 176.870 0.009 0.000 1.081 293 L CA 1.510 56.215 54.840 -0.226 0.000 0.752 293 L CB -0.582 41.386 42.059 -0.151 0.000 0.896 293 L HN 0.461 nan 8.230 nan 0.000 0.433 294 A N -0.414 122.400 122.820 -0.009 0.000 1.902 294 A HA -0.178 4.142 4.320 0.000 0.000 0.217 294 A C 2.429 180.102 177.584 0.148 0.000 1.181 294 A CA 1.636 53.722 52.037 0.083 0.000 0.623 294 A CB -0.665 18.367 19.000 0.055 0.000 0.818 294 A HN 0.514 nan 8.150 nan 0.000 0.443 295 A N -0.921 121.984 122.820 0.141 0.000 1.898 295 A HA 0.035 4.355 4.320 0.000 0.000 0.216 295 A C 1.936 179.772 177.584 0.421 0.000 1.181 295 A CA 1.484 53.685 52.037 0.273 0.000 0.620 295 A CB -0.689 18.572 19.000 0.436 0.000 0.819 295 A HN 0.413 nan 8.150 nan 0.000 0.442 296 F N 0.315 120.403 119.950 0.231 0.000 2.095 296 F HA -0.148 4.379 4.527 0.000 0.000 0.298 296 F C 2.910 178.879 175.800 0.282 0.000 1.104 296 F CA 0.436 58.645 58.000 0.349 0.000 1.232 296 F CB -1.365 37.896 39.000 0.435 0.000 0.987 296 F HN 0.300 nan 8.300 nan 0.000 0.475 297 A N -0.219 122.916 122.820 0.525 0.000 1.940 297 A HA -0.267 4.053 4.320 0.000 0.000 0.219 297 A C 2.144 179.765 177.584 0.062 0.000 1.176 297 A CA 2.045 54.242 52.037 0.267 0.000 0.631 297 A CB -0.814 18.385 19.000 0.332 0.000 0.814 297 A HN 0.349 nan 8.150 nan 0.000 0.446 298 E N 0.059 120.337 120.200 0.129 0.000 2.072 298 E HA -0.150 4.200 4.350 0.000 0.000 0.191 298 E C 2.125 178.756 176.600 0.053 0.000 0.985 298 E CA 1.524 57.977 56.400 0.088 0.000 0.801 298 E CB -0.231 29.541 29.700 0.121 0.000 0.750 298 E HN 0.615 nan 8.360 nan 0.000 0.452 299 R N -0.195 120.348 120.500 0.073 0.000 2.075 299 R HA -0.015 4.325 4.340 0.000 0.000 0.232 299 R C 2.640 178.764 176.300 -0.293 0.000 1.126 299 R CA 1.400 57.514 56.100 0.023 0.000 0.963 299 R CB -0.364 30.061 30.300 0.207 0.000 0.858 299 R HN 0.132 nan 8.270 nan 0.000 0.435 300 R N 0.777 120.873 120.500 -0.673 0.000 2.083 300 R HA -0.137 4.203 4.340 0.000 0.000 0.237 300 R C 2.260 178.250 176.300 -0.517 0.000 1.137 300 R CA 1.282 56.713 56.100 -1.115 0.000 0.951 300 R CB -0.096 29.498 30.300 -1.176 0.000 0.851 300 R HN -0.019 nan 8.270 nan 0.000 0.434 301 R N 0.000 120.322 120.500 -0.298 0.000 2.094 301 R HA -0.214 4.126 4.340 0.000 0.000 0.239 301 R C 2.078 178.297 176.300 -0.135 0.000 1.137 301 R CA 2.039 58.039 56.100 -0.167 0.000 0.943 301 R CB -1.198 29.060 30.300 -0.070 0.000 0.850 301 R HN 0.403 nan 8.270 nan 0.000 0.433 302 Y N 0.583 120.792 120.300 -0.151 0.000 2.097 302 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 302 Y C 2.666 178.491 175.900 -0.125 0.000 1.152 302 Y CA 2.504 60.541 58.100 -0.104 0.000 1.136 302 Y CB -0.324 38.099 38.460 -0.061 0.000 0.975 302 Y HN 0.076 nan 8.280 nan 0.000 0.498 303 M N -1.033 118.561 119.600 -0.010 0.000 2.117 303 M HA -0.179 4.301 4.480 0.000 0.000 0.262 303 M C 2.073 178.277 176.300 -0.159 0.000 1.065 303 M CA 1.712 56.963 55.300 -0.080 0.000 1.114 303 M CB -0.280 32.255 32.600 -0.109 0.000 1.361 303 M HN 0.436 nan 8.290 nan 0.000 0.408 304 L N 0.912 122.014 121.223 -0.201 0.000 2.017 304 L HA -0.227 4.113 4.340 0.000 0.000 0.208 304 L C 1.691 178.466 176.870 -0.159 0.000 1.073 304 L CA 2.092 56.831 54.840 -0.168 0.000 0.745 304 L CB -0.974 40.975 42.059 -0.183 0.000 0.894 304 L HN 0.293 nan 8.230 nan 0.000 0.432 305 D N -0.245 120.034 120.400 -0.201 0.000 2.123 305 D HA -0.166 4.474 4.640 0.000 0.000 0.196 305 D C 2.184 178.360 176.300 -0.206 0.000 0.992 305 D CA 1.589 55.466 54.000 -0.206 0.000 0.833 305 D CB -0.241 40.401 40.800 -0.262 0.000 0.954 305 D HN 0.495 nan 8.370 nan 0.000 0.455 306 A N 0.579 123.242 122.820 -0.261 0.000 1.858 306 A HA -0.144 4.176 4.320 0.000 0.000 0.216 306 A C 2.120 179.642 177.584 -0.104 0.000 1.190 306 A CA 0.942 52.865 52.037 -0.189 0.000 0.617 306 A CB -0.734 18.163 19.000 -0.172 0.000 0.827 306 A HN 0.149 nan 8.150 nan 0.000 0.443 307 L N 0.681 121.844 121.223 -0.099 0.000 2.042 307 L HA -0.174 4.166 4.340 0.000 0.000 0.210 307 L C 1.928 178.760 176.870 -0.064 0.000 1.076 307 L CA 1.769 56.568 54.840 -0.069 0.000 0.749 307 L CB -1.266 40.752 42.059 -0.069 0.000 0.893 307 L HN 0.371 nan 8.230 nan 0.000 0.432 308 N N -0.536 118.118 118.700 -0.077 0.000 2.364 308 N HA -0.079 4.661 4.740 0.000 0.000 0.183 308 N C 1.528 177.003 175.510 -0.057 0.000 1.022 308 N CA 1.153 54.163 53.050 -0.067 0.000 0.883 308 N CB -0.072 38.371 38.487 -0.073 0.000 0.965 308 N HN 0.369 nan 8.380 nan 0.000 0.438 309 A N -0.299 122.487 122.820 -0.057 0.000 2.275 309 A HA 0.238 4.558 4.320 0.000 0.000 0.212 309 A C 0.837 178.412 177.584 -0.014 0.000 1.201 309 A CA -0.089 51.926 52.037 -0.037 0.000 0.843 309 A CB 0.022 18.997 19.000 -0.042 0.000 0.873 309 A HN 0.111 nan 8.150 nan 0.000 0.492 310 M N 1.641 121.225 119.600 -0.027 0.000 2.367 310 M HA 0.331 4.811 4.480 0.000 0.000 0.339 310 M C -2.319 173.936 176.300 -0.075 0.000 1.177 310 M CA -1.896 53.384 55.300 -0.033 0.000 1.068 310 M CB 1.512 34.101 32.600 -0.018 0.000 1.602 310 M HN 0.042 nan 8.290 nan 0.000 0.457 311 P HA 0.304 nan 4.420 nan 0.000 0.281 311 P C 0.372 177.593 177.300 -0.131 0.000 1.264 311 P CA -0.050 62.958 63.100 -0.154 0.000 0.824 311 P CB 1.199 32.749 31.700 -0.249 0.000 1.092 312 G N -0.171 108.569 108.800 -0.100 0.000 2.184 312 G HA2 -0.192 3.768 3.960 0.000 0.000 0.264 312 G HA3 -0.192 3.768 3.960 0.000 0.000 0.264 312 G C -0.142 174.712 174.900 -0.075 0.000 0.975 312 G CA 0.198 45.251 45.100 -0.078 0.000 0.642 312 G HN 0.479 nan 8.290 nan 0.000 0.536 313 L N -1.112 120.066 121.223 -0.076 0.000 2.279 313 L HA 0.891 5.231 4.340 0.000 0.000 0.262 313 L C -0.066 176.759 176.870 -0.075 0.000 1.019 313 L CA -1.000 53.789 54.840 -0.085 0.000 0.823 313 L CB 2.288 44.303 42.059 -0.073 0.000 1.358 313 L HN 0.109 nan 8.230 nan 0.000 0.432 314 E N 0.524 120.679 120.200 -0.075 0.000 2.378 314 E HA 0.218 4.568 4.350 0.000 0.000 0.282 314 E C -1.927 174.647 176.600 -0.042 0.000 0.910 314 E CA -0.268 56.094 56.400 -0.063 0.000 0.816 314 E CB 2.032 31.689 29.700 -0.073 0.000 1.359 314 E HN 0.493 nan 8.360 nan 0.000 0.397 315 C N 6.133 125.414 119.300 -0.031 0.000 2.293 315 C HA 0.590 5.050 4.460 0.000 0.000 0.323 315 C C -2.319 172.677 174.990 0.009 0.000 1.240 315 C CA -1.917 57.106 59.018 0.009 0.000 1.497 315 C CB -0.003 27.734 27.740 -0.006 0.000 2.171 315 C HN 0.518 nan 8.230 nan 0.000 0.465 316 P HA 0.138 nan 4.420 nan 0.000 0.276 316 P C -0.887 176.433 177.300 0.034 0.000 1.230 316 P CA -0.037 63.067 63.100 0.006 0.000 0.776 316 P CB 0.689 32.378 31.700 -0.019 0.000 0.888 317 K N 5.068 125.469 120.400 0.001 0.000 2.419 317 K HA 0.116 4.436 4.320 0.000 0.000 0.282 317 K C -1.910 174.704 176.600 0.023 0.000 1.056 317 K CA -1.211 55.075 56.287 -0.002 0.000 1.035 317 K CB -0.042 32.447 32.500 -0.018 0.000 0.921 317 K HN 0.369 nan 8.250 nan 0.000 0.472 318 P HA 0.200 nan 4.420 nan 0.000 0.290 318 P C -1.087 176.272 177.300 0.099 0.000 1.276 318 P CA -0.411 62.728 63.100 0.066 0.000 0.808 318 P CB 1.317 33.068 31.700 0.085 0.000 0.966 319 D N 1.256 121.743 120.400 0.145 0.000 2.440 319 D HA 0.277 4.917 4.640 0.000 0.000 0.216 319 D C 0.872 177.376 176.300 0.340 0.000 1.150 319 D CA 0.263 54.416 54.000 0.255 0.000 0.832 319 D CB 0.927 41.818 40.800 0.152 0.000 0.992 319 D HN 0.552 nan 8.370 nan 0.000 0.502 320 G N -0.549 108.419 108.800 0.281 0.000 2.708 320 G HA2 0.603 4.563 3.960 0.000 0.000 0.289 320 G HA3 0.603 4.563 3.960 0.000 0.000 0.289 320 G C -0.247 174.699 174.900 0.077 0.000 1.416 320 G CA 0.038 45.227 45.100 0.150 0.000 0.829 320 G HN 0.224 nan 8.290 nan 0.000 0.480 321 A N -0.985 121.773 122.820 -0.104 0.000 6.082 321 A HA 0.143 4.463 4.320 0.000 0.000 0.269 321 A C 0.325 177.701 177.584 -0.346 0.000 2.078 321 A CA 1.886 53.607 52.037 -0.526 0.000 0.711 321 A CB -1.488 16.846 19.000 -1.111 0.000 1.114 321 A HN 2.337 nan 8.150 nan 0.000 0.371 322 F N -3.317 116.127 119.950 -0.843 0.000 2.733 322 F HA 0.711 5.238 4.527 0.000 0.000 0.380 322 F C -0.405 174.460 175.800 -1.559 0.000 1.324 322 F CA -0.808 56.399 58.000 -1.321 0.000 1.178 322 F CB -0.505 37.577 39.000 -1.529 0.000 1.093 322 F HN 0.486 nan 8.300 nan 0.000 0.512 323 Y N 0.808 120.817 120.300 -0.486 0.000 2.562 323 Y HA 0.786 5.336 4.550 0.000 0.000 0.343 323 Y C 0.058 175.943 175.900 -0.024 0.000 1.025 323 Y CA -1.504 56.440 58.100 -0.261 0.000 1.082 323 Y CB 1.992 40.242 38.460 -0.349 0.000 1.264 323 Y HN -0.044 nan 8.280 nan 0.000 0.478 324 M N 2.290 122.021 119.600 0.218 0.000 2.395 324 M HA 0.307 4.787 4.480 0.000 0.000 0.307 324 M C -1.708 174.702 176.300 0.183 0.000 1.091 324 M CA -0.450 54.955 55.300 0.175 0.000 0.919 324 M CB 2.297 34.979 32.600 0.136 0.000 1.662 324 M HN 0.705 nan 8.290 nan 0.000 0.440 325 F N 5.715 125.630 119.950 -0.059 0.000 2.523 325 F HA 0.431 4.958 4.527 0.000 0.000 0.322 325 F C -2.243 173.543 175.800 -0.023 0.000 1.361 325 F CA -2.056 55.851 58.000 -0.155 0.000 1.151 325 F CB 0.694 39.454 39.000 -0.399 0.000 1.391 325 F HN 0.205 nan 8.300 nan 0.000 0.566 326 P HA 0.087 nan 4.420 nan 0.000 0.274 326 P C -0.284 176.878 177.300 -0.229 0.000 1.231 326 P CA -0.024 63.016 63.100 -0.101 0.000 0.790 326 P CB 1.672 33.315 31.700 -0.095 0.000 0.951 327 S N 1.624 117.254 115.700 -0.117 0.000 2.545 327 S HA 0.307 4.777 4.470 0.000 0.000 0.275 327 S C 1.055 175.529 174.600 -0.211 0.000 1.299 327 S CA -0.800 57.312 58.200 -0.147 0.000 1.048 327 S CB -0.606 62.562 63.200 -0.052 0.000 0.938 327 S HN 0.426 nan 8.310 nan 0.000 0.496 328 I N 2.541 122.941 120.570 -0.284 0.000 3.927 328 I HA 0.435 4.605 4.170 0.000 0.000 0.332 328 I C 1.515 177.521 176.117 -0.185 0.000 1.485 328 I CA -0.409 60.686 61.300 -0.342 0.000 1.131 328 I CB -0.240 37.319 38.000 -0.735 0.000 1.092 328 I HN 0.588 nan 8.210 nan 0.000 0.410 329 A N 2.483 125.229 122.820 -0.124 0.000 1.917 329 A HA -0.214 4.106 4.320 0.000 0.000 0.219 329 A C 2.293 179.849 177.584 -0.047 0.000 1.182 329 A CA 1.801 53.798 52.037 -0.067 0.000 0.633 329 A CB -0.477 18.494 19.000 -0.049 0.000 0.819 329 A HN 0.523 nan 8.150 nan 0.000 0.448 330 K N -0.557 119.810 120.400 -0.056 0.000 2.360 330 K HA -0.097 4.223 4.320 0.000 0.000 0.201 330 K C 1.844 178.427 176.600 -0.028 0.000 1.046 330 K CA 1.476 57.738 56.287 -0.042 0.000 0.945 330 K CB -0.301 32.169 32.500 -0.051 0.000 0.750 330 K HN 0.789 nan 8.250 nan 0.000 0.464 331 T N -3.016 111.529 114.554 -0.015 0.000 3.088 331 T HA 0.080 4.430 4.350 0.000 0.000 0.259 331 T C 1.467 176.187 174.700 0.033 0.000 1.122 331 T CA 0.564 62.680 62.100 0.026 0.000 1.095 331 T CB 0.092 69.038 68.868 0.130 0.000 0.930 331 T HN 0.310 nan 8.240 nan 0.000 0.508 332 G N 1.734 110.546 108.800 0.019 0.000 2.166 332 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 332 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 332 G C 0.079 175.008 174.900 0.048 0.000 0.986 332 G CA 0.196 45.310 45.100 0.024 0.000 0.683 332 G HN 0.713 nan 8.290 nan 0.000 0.527 333 R N 0.223 120.771 120.500 0.081 0.000 2.664 333 R HA 0.621 4.961 4.340 0.000 0.000 0.286 333 R C 0.729 177.091 176.300 0.103 0.000 0.967 333 R CA -0.011 56.161 56.100 0.120 0.000 0.933 333 R CB 1.511 31.944 30.300 0.221 0.000 1.146 333 R HN 0.428 nan 8.270 nan 0.000 0.468 334 S N 0.212 115.970 115.700 0.097 0.000 2.600 334 S HA -0.023 4.447 4.470 0.000 0.000 0.265 334 S C 1.391 176.055 174.600 0.108 0.000 1.325 334 S CA -0.140 58.104 58.200 0.074 0.000 1.002 334 S CB 1.442 64.681 63.200 0.065 0.000 0.921 334 S HN 0.740 nan 8.310 nan 0.000 0.554 335 S N 2.005 117.744 115.700 0.065 0.000 2.383 335 S HA -0.121 4.349 4.470 0.000 0.000 0.229 335 S C 1.829 176.517 174.600 0.146 0.000 1.030 335 S CA 0.708 58.956 58.200 0.080 0.000 1.002 335 S CB -0.754 62.462 63.200 0.025 0.000 0.829 335 S HN 0.606 nan 8.310 nan 0.000 0.467 336 L N 2.397 123.683 121.223 0.105 0.000 2.017 336 L HA -0.087 4.253 4.340 0.000 0.000 0.208 336 L C 2.619 179.558 176.870 0.116 0.000 1.073 336 L CA 2.378 57.275 54.840 0.094 0.000 0.745 336 L CB -1.697 40.398 42.059 0.060 0.000 0.894 336 L HN 0.437 nan 8.230 nan 0.000 0.432 337 D N -0.773 119.704 120.400 0.128 0.000 2.097 337 D HA -0.277 4.363 4.640 0.000 0.000 0.195 337 D C 2.200 178.610 176.300 0.184 0.000 0.989 337 D CA 1.086 55.164 54.000 0.130 0.000 0.827 337 D CB -0.134 40.739 40.800 0.122 0.000 0.966 337 D HN 0.178 nan 8.370 nan 0.000 0.456 338 F N 1.004 121.019 119.950 0.108 0.000 2.069 338 F HA -0.236 4.291 4.527 0.000 0.000 0.298 338 F C 2.600 178.476 175.800 0.126 0.000 1.113 338 F CA 2.135 60.242 58.000 0.179 0.000 1.214 338 F CB -0.735 38.355 39.000 0.150 0.000 0.978 338 F HN 0.351 nan 8.300 nan 0.000 0.474 339 C N -1.003 118.513 119.300 0.360 0.000 2.440 339 C HA -0.033 4.427 4.460 0.000 0.000 0.278 339 C C 2.790 177.785 174.990 0.009 0.000 1.295 339 C CA 0.883 60.015 59.018 0.191 0.000 1.738 339 C CB -1.499 26.369 27.740 0.214 0.000 1.987 339 C HN 0.462 nan 8.230 nan 0.000 0.492 340 S N 1.188 116.904 115.700 0.026 0.000 2.368 340 S HA -0.157 4.313 4.470 0.000 0.000 0.224 340 S C 1.887 176.442 174.600 -0.074 0.000 1.029 340 S CA 1.965 60.157 58.200 -0.013 0.000 0.988 340 S CB -0.458 62.751 63.200 0.016 0.000 0.838 340 S HN 0.761 nan 8.310 nan 0.000 0.462 341 E N 1.378 121.526 120.200 -0.086 0.000 2.106 341 E HA -0.059 4.291 4.350 0.000 0.000 0.192 341 E C 1.907 178.256 176.600 -0.417 0.000 0.984 341 E CA 0.558 56.887 56.400 -0.118 0.000 0.806 341 E CB -0.411 29.331 29.700 0.069 0.000 0.750 341 E HN 0.346 nan 8.360 nan 0.000 0.458 342 L N 0.222 120.976 121.223 -0.780 0.000 2.083 342 L HA -0.075 4.265 4.340 0.000 0.000 0.209 342 L C 2.142 178.736 176.870 -0.459 0.000 1.083 342 L CA 1.591 55.749 54.840 -1.138 0.000 0.752 342 L CB -0.539 40.935 42.059 -0.973 0.000 0.899 342 L HN 0.310 nan 8.230 nan 0.000 0.433 343 L N -0.755 120.313 121.223 -0.258 0.000 2.027 343 L HA -0.213 4.127 4.340 0.000 0.000 0.206 343 L C 2.350 179.147 176.870 -0.122 0.000 1.074 343 L CA 2.187 56.949 54.840 -0.131 0.000 0.745 343 L CB -0.604 41.411 42.059 -0.072 0.000 0.898 343 L HN 0.486 nan 8.230 nan 0.000 0.433 344 D N -1.030 119.294 120.400 -0.126 0.000 2.117 344 D HA -0.217 4.423 4.640 0.000 0.000 0.197 344 D C 1.936 178.160 176.300 -0.126 0.000 0.987 344 D CA 1.157 55.098 54.000 -0.099 0.000 0.829 344 D CB 0.241 40.998 40.800 -0.072 0.000 0.961 344 D HN 0.419 nan 8.370 nan 0.000 0.460 345 Q N -0.753 118.942 119.800 -0.176 0.000 2.163 345 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 345 Q C 1.313 177.044 176.000 -0.448 0.000 0.954 345 Q CA 0.909 56.562 55.803 -0.250 0.000 0.851 345 Q CB 0.107 28.756 28.738 -0.149 0.000 0.928 345 Q HN 0.595 nan 8.270 nan 0.000 0.459 346 H N -0.393 118.591 119.070 -0.144 0.000 3.233 346 H HA 0.156 4.712 4.556 0.000 0.000 0.263 346 H C -0.191 175.094 175.328 -0.071 0.000 1.168 346 H CA -0.030 55.967 56.048 -0.085 0.000 1.159 346 H CB 1.036 30.750 29.762 -0.080 0.000 1.593 346 H HN 0.091 nan 8.280 nan 0.000 0.580 347 Q N 0.171 119.958 119.800 -0.022 0.000 2.463 347 Q HA -0.118 4.222 4.340 0.000 0.000 0.299 347 Q C -0.942 175.053 176.000 -0.009 0.000 1.353 347 Q CA 0.305 56.094 55.803 -0.024 0.000 0.828 347 Q CB -2.001 26.727 28.738 -0.017 0.000 1.157 347 Q HN 0.122 nan 8.270 nan 0.000 0.436 348 V N -0.218 119.691 119.914 -0.008 0.000 2.487 348 V HA 0.839 4.959 4.120 0.000 0.000 0.298 348 V C 0.097 176.209 176.094 0.030 0.000 1.028 348 V CA -0.440 61.879 62.300 0.032 0.000 0.860 348 V CB 2.023 33.922 31.823 0.127 0.000 0.991 348 V HN 0.363 nan 8.190 nan 0.000 0.427 349 A N 3.871 126.704 122.820 0.021 0.000 2.274 349 A HA 0.874 5.194 4.320 0.000 0.000 0.309 349 A C 0.233 177.918 177.584 0.167 0.000 1.226 349 A CA -0.197 51.874 52.037 0.056 0.000 0.853 349 A CB 0.747 19.752 19.000 0.008 0.000 1.146 349 A HN 0.994 nan 8.150 nan 0.000 0.518 350 T N -1.215 113.451 114.554 0.186 0.000 2.896 350 T HA 0.634 4.984 4.350 0.000 0.000 0.297 350 T C -0.754 174.067 174.700 0.202 0.000 1.108 350 T CA -0.694 61.552 62.100 0.243 0.000 1.004 350 T CB 1.158 70.187 68.868 0.268 0.000 1.159 350 T HN 0.593 nan 8.240 nan 0.000 0.499 351 V N 3.276 123.327 119.914 0.229 0.000 2.383 351 V HA 0.444 4.564 4.120 0.000 0.000 0.275 351 V C -2.080 174.163 176.094 0.248 0.000 1.036 351 V CA -2.067 60.377 62.300 0.240 0.000 0.889 351 V CB 0.872 32.902 31.823 0.346 0.000 0.985 351 V HN 0.812 nan 8.190 nan 0.000 0.459 352 P HA 0.059 nan 4.420 nan 0.000 0.267 352 P C 1.042 178.465 177.300 0.204 0.000 1.205 352 P CA 0.236 63.420 63.100 0.139 0.000 0.765 352 P CB 1.094 32.847 31.700 0.089 0.000 0.828 353 G N 3.215 112.112 108.800 0.162 0.000 2.470 353 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 353 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 353 G C 1.604 176.646 174.900 0.237 0.000 1.121 353 G CA 0.734 46.032 45.100 0.331 0.000 0.766 353 G HN 0.586 nan 8.290 nan 0.000 0.553 354 A N 1.263 124.132 122.820 0.083 0.000 1.948 354 A HA 0.130 4.450 4.320 0.000 0.000 0.220 354 A C 2.792 180.335 177.584 -0.070 0.000 1.177 354 A CA 2.240 54.289 52.037 0.019 0.000 0.636 354 A CB -0.707 18.302 19.000 0.014 0.000 0.815 354 A HN 0.818 nan 8.150 nan 0.000 0.449 355 A N -1.286 121.420 122.820 -0.190 0.000 2.019 355 A HA 0.040 4.360 4.320 0.000 0.000 0.219 355 A C 1.500 178.704 177.584 -0.634 0.000 1.164 355 A CA 1.332 53.095 52.037 -0.456 0.000 0.644 355 A CB -0.635 17.927 19.000 -0.730 0.000 0.805 355 A HN 0.553 nan 8.150 nan 0.000 0.449 356 F N -0.940 118.851 119.950 -0.265 0.000 2.641 356 F HA 0.427 4.954 4.527 0.000 0.000 0.302 356 F C 1.588 176.683 175.800 -1.175 0.000 1.098 356 F CA 0.310 57.903 58.000 -0.679 0.000 1.318 356 F CB 0.018 38.710 39.000 -0.514 0.000 1.035 356 F HN 0.281 nan 8.300 nan 0.000 0.551 357 G N 1.006 109.497 108.800 -0.514 0.000 2.149 357 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 357 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 357 G C 0.033 174.909 174.900 -0.040 0.000 1.018 357 G CA -0.019 44.930 45.100 -0.252 0.000 0.728 357 G HN 0.795 nan 8.290 nan 0.000 0.508 358 A N -0.174 122.670 122.820 0.041 0.000 2.984 358 A HA 0.640 4.960 4.320 0.000 0.000 0.320 358 A C 0.529 178.157 177.584 0.074 0.000 1.142 358 A CA 0.738 52.843 52.037 0.114 0.000 0.772 358 A CB 0.642 19.782 19.000 0.233 0.000 1.195 358 A HN 0.136 nan 8.150 nan 0.000 0.459 359 D N 1.413 121.843 120.400 0.050 0.000 2.351 359 D HA -0.138 4.502 4.640 0.000 0.000 0.216 359 D C 0.779 177.073 176.300 -0.010 0.000 0.968 359 D CA 1.808 55.824 54.000 0.027 0.000 0.899 359 D CB 0.291 41.113 40.800 0.036 0.000 0.907 359 D HN 0.654 nan 8.370 nan 0.000 0.514 360 D N -1.354 119.030 120.400 -0.027 0.000 2.427 360 D HA 0.072 4.712 4.640 0.000 0.000 0.224 360 D C -0.087 176.108 176.300 -0.175 0.000 1.157 360 D CA -0.407 53.550 54.000 -0.072 0.000 0.828 360 D CB -0.899 39.883 40.800 -0.030 0.000 0.974 360 D HN 0.018 nan 8.370 nan 0.000 0.498 361 C N 0.316 119.452 119.300 -0.273 0.000 3.213 361 C HA 0.827 5.287 4.460 0.000 0.000 0.319 361 C C -0.350 174.288 174.990 -0.586 0.000 1.386 361 C CA -1.028 57.643 59.018 -0.579 0.000 1.494 361 C CB 1.592 28.679 27.740 -1.089 0.000 1.905 361 C HN 0.437 nan 8.230 nan 0.000 0.456 362 I N -0.666 119.474 120.570 -0.717 0.000 2.894 362 I HA 0.686 4.856 4.170 0.000 0.000 0.302 362 I C -0.915 175.044 176.117 -0.263 0.000 1.188 362 I CA -0.711 60.391 61.300 -0.330 0.000 1.014 362 I CB 1.770 39.676 38.000 -0.157 0.000 1.242 362 I HN 0.652 nan 8.210 nan 0.000 0.430 363 R N 3.761 124.324 120.500 0.105 0.000 2.393 363 R HA 0.791 5.131 4.340 0.000 0.000 0.310 363 R C -1.885 174.530 176.300 0.192 0.000 0.968 363 R CA -0.594 55.628 56.100 0.203 0.000 0.867 363 R CB 1.522 31.868 30.300 0.076 0.000 1.124 363 R HN 0.706 nan 8.270 nan 0.000 0.450 364 L N 1.724 123.063 121.223 0.194 0.000 2.381 364 L HA 0.439 4.779 4.340 0.000 0.000 0.268 364 L C -0.390 176.644 176.870 0.274 0.000 0.997 364 L CA -0.384 54.590 54.840 0.224 0.000 0.818 364 L CB 2.123 44.228 42.059 0.077 0.000 1.310 364 L HN 0.531 nan 8.230 nan 0.000 0.416 365 S N 0.545 116.438 115.700 0.321 0.000 2.478 365 S HA 0.478 4.948 4.470 0.000 0.000 0.312 365 S C -0.296 174.407 174.600 0.172 0.000 1.094 365 S CA -0.536 57.781 58.200 0.195 0.000 1.081 365 S CB 0.579 63.956 63.200 0.296 0.000 1.007 365 S HN 0.507 nan 8.310 nan 0.000 0.475 366 Y N 2.586 122.920 120.300 0.056 0.000 2.645 366 Y HA 0.640 5.190 4.550 0.000 0.000 0.307 366 Y C 0.718 176.574 175.900 -0.072 0.000 1.151 366 Y CA -0.634 57.484 58.100 0.029 0.000 1.291 366 Y CB -0.577 37.862 38.460 -0.035 0.000 1.135 366 Y HN 0.634 nan 8.280 nan 0.000 0.523 367 A N 0.872 123.550 122.820 -0.237 0.000 3.135 367 A HA 0.490 4.810 4.320 0.000 0.000 0.253 367 A C 0.394 177.969 177.584 -0.014 0.000 1.638 367 A CA 0.291 52.112 52.037 -0.359 0.000 1.295 367 A CB -0.683 17.811 19.000 -0.844 0.000 1.106 367 A HN 0.451 nan 8.150 nan 0.000 0.648 368 T N -0.508 114.118 114.554 0.120 0.000 2.762 368 T HA 0.352 4.702 4.350 0.000 0.000 0.301 368 T C -1.386 173.399 174.700 0.140 0.000 1.299 368 T CA -0.482 61.691 62.100 0.121 0.000 1.005 368 T CB 1.067 70.002 68.868 0.113 0.000 1.377 368 T HN 0.547 nan 8.240 nan 0.000 0.504 369 D N 2.175 122.624 120.400 0.080 0.000 2.400 369 D HA 0.020 4.660 4.640 0.000 0.000 0.238 369 D C 1.346 177.684 176.300 0.063 0.000 1.157 369 D CA -0.480 53.554 54.000 0.057 0.000 0.889 369 D CB 0.930 41.736 40.800 0.009 0.000 1.199 369 D HN 0.308 nan 8.370 nan 0.000 0.436 370 L N 1.600 122.837 121.223 0.023 0.000 2.079 370 L HA -0.183 4.157 4.340 0.000 0.000 0.210 370 L C 1.919 178.721 176.870 -0.113 0.000 1.081 370 L CA 1.974 56.779 54.840 -0.058 0.000 0.752 370 L CB -0.895 41.109 42.059 -0.092 0.000 0.896 370 L HN 0.652 nan 8.230 nan 0.000 0.433 371 D N -2.365 117.999 120.400 -0.061 0.000 2.178 371 D HA -0.169 4.471 4.640 0.000 0.000 0.202 371 D C 1.889 178.189 176.300 -0.000 0.000 0.974 371 D CA 1.402 55.371 54.000 -0.052 0.000 0.841 371 D CB 0.208 40.989 40.800 -0.031 0.000 0.953 371 D HN 0.278 nan 8.370 nan 0.000 0.478 372 T N -0.178 114.397 114.554 0.034 0.000 2.821 372 T HA -0.050 4.300 4.350 0.000 0.000 0.267 372 T C 1.972 176.818 174.700 0.243 0.000 1.046 372 T CA 0.702 62.844 62.100 0.069 0.000 1.139 372 T CB -0.141 68.732 68.868 0.008 0.000 0.871 372 T HN 0.199 nan 8.240 nan 0.000 0.454 373 I N 0.832 121.566 120.570 0.273 0.000 2.179 373 I HA -0.166 4.004 4.170 0.000 0.000 0.242 373 I C 2.611 178.853 176.117 0.208 0.000 1.088 373 I CA 1.288 62.792 61.300 0.339 0.000 1.357 373 I CB -0.304 37.800 38.000 0.175 0.000 1.051 373 I HN 0.182 nan 8.210 nan 0.000 0.409 374 K N 1.270 121.670 120.400 0.000 0.000 2.026 374 K HA -0.185 4.135 4.320 0.000 0.000 0.208 374 K C 2.344 179.032 176.600 0.148 0.000 1.048 374 K CA 1.503 57.810 56.287 0.033 0.000 0.929 374 K CB -0.007 32.384 32.500 -0.182 0.000 0.713 374 K HN 0.171 nan 8.250 nan 0.000 0.439 375 R N -0.470 120.100 120.500 0.117 0.000 2.075 375 R HA -0.055 4.285 4.340 0.000 0.000 0.232 375 R C 2.521 178.927 176.300 0.177 0.000 1.126 375 R CA 1.324 57.497 56.100 0.121 0.000 0.963 375 R CB -0.526 29.823 30.300 0.082 0.000 0.858 375 R HN 0.374 nan 8.270 nan 0.000 0.435 376 G N 0.915 109.884 108.800 0.282 0.000 2.421 376 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 376 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 376 G C 1.397 176.481 174.900 0.308 0.000 1.171 376 G CA 0.552 45.903 45.100 0.418 0.000 0.775 376 G HN 0.057 nan 8.290 nan 0.000 0.543 377 M N 0.613 120.346 119.600 0.222 0.000 2.213 377 M HA 0.012 4.492 4.480 0.000 0.000 0.263 377 M C 2.282 178.651 176.300 0.116 0.000 1.062 377 M CA 0.898 56.268 55.300 0.116 0.000 1.105 377 M CB -1.019 31.648 32.600 0.111 0.000 1.385 377 M HN 0.385 nan 8.290 nan 0.000 0.417 378 E N -0.203 120.076 120.200 0.132 0.000 2.077 378 E HA -0.165 4.185 4.350 0.000 0.000 0.193 378 E C 2.198 178.837 176.600 0.065 0.000 0.989 378 E CA 0.966 57.424 56.400 0.097 0.000 0.800 378 E CB -0.025 29.733 29.700 0.098 0.000 0.746 378 E HN 0.492 nan 8.360 nan 0.000 0.452 379 R N 0.288 120.831 120.500 0.072 0.000 2.075 379 R HA -0.123 4.217 4.340 0.000 0.000 0.232 379 R C 2.474 178.710 176.300 -0.107 0.000 1.126 379 R CA 0.795 56.890 56.100 -0.008 0.000 0.963 379 R CB -0.375 29.978 30.300 0.089 0.000 0.858 379 R HN 0.124 nan 8.270 nan 0.000 0.435 380 L N 1.627 122.875 121.223 0.042 0.000 2.017 380 L HA -0.172 4.168 4.340 0.000 0.000 0.208 380 L C 2.194 179.137 176.870 0.121 0.000 1.073 380 L CA 1.894 56.798 54.840 0.107 0.000 0.745 380 L CB -0.617 41.531 42.059 0.147 0.000 0.894 380 L HN 0.164 nan 8.230 nan 0.000 0.432 381 E N -0.698 119.558 120.200 0.094 0.000 2.058 381 E HA -0.282 4.068 4.350 0.000 0.000 0.194 381 E C 2.174 178.880 176.600 0.177 0.000 0.997 381 E CA 1.178 57.656 56.400 0.131 0.000 0.801 381 E CB -0.154 29.625 29.700 0.132 0.000 0.746 381 E HN 0.307 nan 8.360 nan 0.000 0.450 382 K N 0.403 120.842 120.400 0.064 0.000 2.097 382 K HA -0.179 4.141 4.320 0.000 0.000 0.206 382 K C 1.999 178.600 176.600 0.001 0.000 1.049 382 K CA 1.292 57.593 56.287 0.023 0.000 0.933 382 K CB -0.553 31.908 32.500 -0.065 0.000 0.717 382 K HN 0.247 nan 8.250 nan 0.000 0.442 383 F N 1.259 121.010 119.950 -0.332 0.000 2.102 383 F HA -0.190 4.337 4.527 0.000 0.000 0.298 383 F C 2.048 177.826 175.800 -0.037 0.000 1.105 383 F CA 1.092 58.968 58.000 -0.206 0.000 1.239 383 F CB -0.104 38.755 39.000 -0.236 0.000 0.991 383 F HN -0.073 nan 8.300 nan 0.000 0.474 384 L N -0.306 120.859 121.223 -0.097 0.000 2.042 384 L HA -0.288 4.052 4.340 0.000 0.000 0.210 384 L C 2.554 179.298 176.870 -0.211 0.000 1.076 384 L CA 1.281 56.007 54.840 -0.191 0.000 0.749 384 L CB -1.027 40.992 42.059 -0.067 0.000 0.893 384 L HN 0.262 nan 8.230 nan 0.000 0.432 385 H N -0.666 118.354 119.070 -0.084 0.000 2.457 385 H HA -0.061 4.495 4.556 0.000 0.000 0.294 385 H C 2.105 177.391 175.328 -0.069 0.000 1.064 385 H CA 1.380 57.393 56.048 -0.058 0.000 1.330 385 H CB -0.002 29.744 29.762 -0.026 0.000 1.395 385 H HN 0.382 nan 8.280 nan 0.000 0.541 386 G N 0.622 109.432 108.800 0.017 0.000 2.813 386 G HA2 0.007 3.967 3.960 0.000 0.000 0.209 386 G HA3 0.007 3.967 3.960 0.000 0.000 0.209 386 G C 1.572 176.409 174.900 -0.105 0.000 1.150 386 G CA 0.417 45.513 45.100 -0.007 0.000 0.785 386 G HN 0.515 nan 8.290 nan 0.000 0.535 387 I N -2.920 117.512 120.570 -0.230 0.000 4.227 387 I HA 0.466 4.636 4.170 0.000 0.000 0.334 387 I C 0.517 176.547 176.117 -0.146 0.000 1.341 387 I CA -0.391 60.767 61.300 -0.237 0.000 1.123 387 I CB 0.214 37.940 38.000 -0.456 0.000 1.097 387 I HN -0.172 nan 8.210 nan 0.000 0.399 388 L N 0.000 121.148 121.223 -0.125 0.000 2.949 388 L HA 0.000 4.340 4.340 0.000 0.000 0.249 388 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 388 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502