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 3bfj_1_P DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.981 176.300 -0.531 0.000 0.893 4 R CA 0.000 55.890 56.100 -0.350 0.000 0.921 4 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 5 M N 1.631 120.805 119.600 -0.710 0.000 2.393 5 M HA 0.570 5.089 4.480 0.066 0.000 0.299 5 M C -1.822 174.061 176.300 -0.694 0.000 1.103 5 M CA -0.718 54.262 55.300 -0.532 0.000 0.910 5 M CB 2.153 34.614 32.600 -0.231 0.000 1.659 5 M HN 0.065 nan 8.290 nan 0.000 0.445 6 F N 1.903 121.868 119.950 0.024 0.000 2.551 6 F HA 0.443 5.010 4.527 0.066 0.000 0.316 6 F C -0.078 175.751 175.800 0.047 0.000 1.089 6 F CA -0.859 57.166 58.000 0.042 0.000 0.915 6 F CB 1.436 40.465 39.000 0.049 0.000 1.186 6 F HN 0.508 nan 8.300 nan 0.000 0.456 7 D N 0.368 120.909 120.400 0.234 0.000 2.277 7 D HA 0.348 5.027 4.640 0.066 0.000 0.250 7 D C -1.588 174.855 176.300 0.238 0.000 1.032 7 D CA -0.571 53.532 54.000 0.171 0.000 0.947 7 D CB 1.668 42.517 40.800 0.081 0.000 1.159 7 D HN 0.534 nan 8.370 nan 0.000 0.460 8 Y N 0.320 120.638 120.300 0.029 0.000 2.301 8 Y HA 0.351 4.941 4.550 0.067 0.000 0.325 8 Y C -1.762 174.130 175.900 -0.014 0.000 1.103 8 Y CA -0.796 57.307 58.100 0.005 0.000 1.182 8 Y CB 0.804 39.264 38.460 -0.000 0.000 1.139 8 Y HN 0.391 nan 8.280 nan 0.000 0.443 9 L N 7.025 128.055 121.223 -0.322 0.000 2.334 9 L HA 0.914 5.293 4.340 0.066 0.000 0.276 9 L C -0.951 175.698 176.870 -0.368 0.000 1.014 9 L CA -1.419 53.279 54.840 -0.237 0.000 0.815 9 L CB 1.817 43.800 42.059 -0.128 0.000 1.268 9 L HN 0.455 nan 8.230 nan 0.000 0.428 10 V N 3.147 122.936 119.914 -0.208 0.000 3.036 10 V HA 0.382 4.542 4.120 0.066 0.000 0.288 10 V C -2.514 173.540 176.094 -0.067 0.000 1.407 10 V CA -1.241 60.954 62.300 -0.176 0.000 0.983 10 V CB 2.888 34.596 31.823 -0.191 0.000 1.128 10 V HN 0.569 nan 8.190 nan 0.000 0.439 11 P HA 0.154 nan 4.420 nan 0.000 0.263 11 P C 0.542 177.839 177.300 -0.004 0.000 1.175 11 P CA 0.483 63.574 63.100 -0.015 0.000 0.761 11 P CB 0.441 32.133 31.700 -0.014 0.000 0.794 12 N N 1.843 120.550 118.700 0.012 0.000 2.060 12 N HA -0.122 4.657 4.740 0.066 0.000 0.195 12 N C -0.040 175.455 175.510 -0.025 0.000 1.028 12 N CA 1.332 54.387 53.050 0.008 0.000 0.861 12 N CB -0.049 38.453 38.487 0.025 0.000 1.029 12 N HN 0.172 nan 8.380 nan 0.000 0.428 13 V N 0.404 120.297 119.914 -0.034 0.000 2.577 13 V HA 0.413 4.572 4.120 0.066 0.000 0.303 13 V C -1.252 174.766 176.094 -0.127 0.000 1.042 13 V CA -0.879 61.352 62.300 -0.114 0.000 0.872 13 V CB 1.782 33.568 31.823 -0.061 0.000 0.998 13 V HN 0.175 nan 8.190 nan 0.000 0.423 14 N N 3.863 122.404 118.700 -0.265 0.000 2.295 14 N HA 0.745 5.525 4.740 0.066 0.000 0.293 14 N C -1.512 173.748 175.510 -0.417 0.000 1.040 14 N CA -0.422 52.543 53.050 -0.142 0.000 0.840 14 N CB 2.126 40.644 38.487 0.052 0.000 1.468 14 N HN 0.478 nan 8.380 nan 0.000 0.478 15 F N 2.187 122.122 119.950 -0.025 0.000 2.495 15 F HA 0.655 5.222 4.527 0.065 0.000 0.327 15 F C -0.478 175.324 175.800 0.003 0.000 1.103 15 F CA -0.825 57.081 58.000 -0.158 0.000 0.949 15 F CB 0.997 39.935 39.000 -0.103 0.000 1.142 15 F HN 0.376 nan 8.300 nan 0.000 0.457 16 F N -0.268 119.812 119.950 0.217 0.000 2.686 16 F HA 0.953 5.520 4.527 0.066 0.000 0.311 16 F C -0.198 175.745 175.800 0.238 0.000 1.128 16 F CA -1.548 56.588 58.000 0.226 0.000 0.946 16 F CB 1.588 40.738 39.000 0.250 0.000 1.336 16 F HN 0.844 nan 8.300 nan 0.000 0.457 17 G N 0.474 109.616 108.800 0.569 0.000 2.515 17 G HA2 0.216 4.216 3.960 0.066 0.000 0.686 17 G HA3 0.216 4.216 3.960 0.066 0.000 0.686 17 G C -3.517 171.505 174.900 0.203 0.000 1.274 17 G CA -1.101 44.246 45.100 0.411 0.000 0.874 17 G HN 0.588 nan 8.290 nan 0.000 0.631 18 P HA 0.176 nan 4.420 nan 0.000 0.263 18 P C 0.539 177.870 177.300 0.051 0.000 1.195 18 P CA 0.812 63.953 63.100 0.070 0.000 0.762 18 P CB 0.603 32.331 31.700 0.046 0.000 0.799 19 N N 1.827 120.549 118.700 0.038 0.000 2.882 19 N HA -0.206 4.574 4.740 0.066 0.000 0.249 19 N C 0.814 176.297 175.510 -0.045 0.000 1.079 19 N CA 1.046 54.101 53.050 0.007 0.000 0.800 19 N CB -1.623 36.869 38.487 0.008 0.000 1.124 19 N HN 0.441 nan 8.380 nan 0.000 0.557 20 A N -0.393 122.421 122.820 -0.010 0.000 2.119 20 A HA 0.046 4.406 4.320 0.066 0.000 0.217 20 A C 2.097 179.597 177.584 -0.140 0.000 1.153 20 A CA 1.134 53.143 52.037 -0.047 0.000 0.692 20 A CB -0.244 18.803 19.000 0.079 0.000 0.799 20 A HN 0.425 nan 8.150 nan 0.000 0.458 21 I N 0.894 121.401 120.570 -0.105 0.000 2.567 21 I HA -0.184 4.025 4.170 0.066 0.000 0.257 21 I C 2.388 178.257 176.117 -0.413 0.000 1.184 21 I CA 1.732 62.955 61.300 -0.129 0.000 1.451 21 I CB -0.239 37.776 38.000 0.025 0.000 1.089 21 I HN 0.390 nan 8.210 nan 0.000 0.441 22 S N -0.409 114.897 115.700 -0.657 0.000 2.584 22 S HA -0.077 4.433 4.470 0.066 0.000 0.240 22 S C 1.584 175.710 174.600 -0.790 0.000 0.975 22 S CA 0.859 58.277 58.200 -1.303 0.000 0.949 22 S CB -1.199 61.516 63.200 -0.809 0.000 0.761 22 S HN 0.435 nan 8.310 nan 0.000 0.536 23 V N -1.269 118.312 119.914 -0.554 0.000 3.578 23 V HA 0.238 4.397 4.120 0.066 0.000 0.290 23 V C 1.911 177.813 176.094 -0.321 0.000 1.376 23 V CA 0.302 62.315 62.300 -0.478 0.000 1.083 23 V CB -0.669 30.676 31.823 -0.796 0.000 0.911 23 V HN 0.360 nan 8.190 nan 0.000 0.433 24 V N 0.851 120.633 119.914 -0.220 0.000 2.282 24 V HA -0.093 4.067 4.120 0.066 0.000 0.249 24 V C 2.702 178.777 176.094 -0.033 0.000 1.057 24 V CA 2.622 64.876 62.300 -0.076 0.000 1.032 24 V CB -2.051 29.780 31.823 0.014 0.000 0.645 24 V HN 0.504 nan 8.190 nan 0.000 0.447 25 G N -0.646 108.150 108.800 -0.006 0.000 2.433 25 G HA2 -0.264 3.736 3.960 0.066 0.000 0.216 25 G HA3 -0.264 3.736 3.960 0.066 0.000 0.216 25 G C 1.560 176.450 174.900 -0.017 0.000 1.186 25 G CA 0.865 45.973 45.100 0.013 0.000 0.779 25 G HN 0.591 nan 8.290 nan 0.000 0.543 26 E N -0.015 120.156 120.200 -0.050 0.000 2.085 26 E HA -0.170 4.220 4.350 0.066 0.000 0.194 26 E C 2.661 179.237 176.600 -0.039 0.000 0.994 26 E CA 0.670 57.039 56.400 -0.053 0.000 0.801 26 E CB -0.000 29.645 29.700 -0.091 0.000 0.743 26 E HN 0.147 nan 8.360 nan 0.000 0.453 27 R N -0.129 120.337 120.500 -0.057 0.000 2.115 27 R HA -0.040 4.340 4.340 0.066 0.000 0.226 27 R C 2.363 178.675 176.300 0.020 0.000 1.100 27 R CA 0.698 56.793 56.100 -0.007 0.000 0.980 27 R CB -0.858 29.437 30.300 -0.008 0.000 0.875 27 R HN 0.345 nan 8.270 nan 0.000 0.445 28 C N 0.674 119.981 119.300 0.013 0.000 2.435 28 C HA -0.039 4.461 4.460 0.066 0.000 0.279 28 C C 2.605 177.606 174.990 0.019 0.000 1.321 28 C CA 0.447 59.479 59.018 0.024 0.000 1.752 28 C CB -0.614 27.141 27.740 0.025 0.000 1.959 28 C HN 0.507 nan 8.230 nan 0.000 0.500 29 Q N 0.408 120.214 119.800 0.010 0.000 2.084 29 Q HA -0.129 4.251 4.340 0.066 0.000 0.202 29 Q C 2.049 178.057 176.000 0.014 0.000 0.978 29 Q CA 1.336 57.144 55.803 0.009 0.000 0.844 29 Q CB -0.210 28.529 28.738 0.002 0.000 0.898 29 Q HN 0.664 nan 8.270 nan 0.000 0.426 30 L N 0.054 121.289 121.223 0.020 0.000 2.291 30 L HA -0.098 4.282 4.340 0.066 0.000 0.214 30 L C 1.723 178.611 176.870 0.030 0.000 1.120 30 L CA 0.501 55.357 54.840 0.026 0.000 0.799 30 L CB -0.061 42.019 42.059 0.035 0.000 0.925 30 L HN 0.194 nan 8.230 nan 0.000 0.446 31 L N -0.301 120.942 121.223 0.033 0.000 2.591 31 L HA 0.205 4.584 4.340 0.066 0.000 0.228 31 L C 1.448 178.337 176.870 0.030 0.000 1.133 31 L CA 0.413 55.275 54.840 0.036 0.000 0.880 31 L CB -0.332 41.753 42.059 0.043 0.000 1.033 31 L HN 0.409 nan 8.230 nan 0.000 0.450 32 G N 0.043 108.857 108.800 0.023 0.000 2.148 32 G HA2 -0.241 3.759 3.960 0.066 0.000 0.254 32 G HA3 -0.241 3.759 3.960 0.066 0.000 0.254 32 G C 0.558 175.467 174.900 0.016 0.000 0.981 32 G CA -0.067 45.044 45.100 0.018 0.000 0.670 32 G HN 0.518 nan 8.290 nan 0.000 0.528 33 G N -0.520 108.292 108.800 0.020 0.000 2.380 33 G HA2 0.524 4.524 3.960 0.066 0.000 0.262 33 G HA3 0.524 4.524 3.960 0.066 0.000 0.262 33 G C 0.758 175.660 174.900 0.004 0.000 1.243 33 G CA 0.026 45.136 45.100 0.017 0.000 0.865 33 G HN 0.198 nan 8.290 nan 0.000 0.513 34 K N 0.910 121.304 120.400 -0.010 0.000 2.350 34 K HA 0.114 4.474 4.320 0.066 0.000 0.196 34 K C 0.655 177.239 176.600 -0.027 0.000 1.084 34 K CA 0.431 56.707 56.287 -0.018 0.000 0.967 34 K CB 0.743 33.229 32.500 -0.024 0.000 0.950 34 K HN 0.508 nan 8.250 nan 0.000 0.512 35 K N 0.956 121.332 120.400 -0.041 0.000 2.637 35 K HA 0.401 4.760 4.320 0.066 0.000 0.248 35 K C -1.575 174.994 176.600 -0.052 0.000 0.971 35 K CA -0.280 55.976 56.287 -0.053 0.000 0.858 35 K CB 1.796 34.246 32.500 -0.084 0.000 1.170 35 K HN -0.001 nan 8.250 nan 0.000 0.443 36 A N 3.655 126.468 122.820 -0.012 0.000 2.316 36 A HA 0.476 4.836 4.320 0.066 0.000 0.284 36 A C -1.002 176.605 177.584 0.037 0.000 1.115 36 A CA -0.629 51.424 52.037 0.027 0.000 0.812 36 A CB 0.561 19.589 19.000 0.047 0.000 1.064 36 A HN 0.690 nan 8.150 nan 0.000 0.489 37 L N 3.417 124.699 121.223 0.099 0.000 2.264 37 L HA 0.344 4.723 4.340 0.066 0.000 0.287 37 L C -0.566 176.400 176.870 0.160 0.000 1.039 37 L CA -0.446 54.483 54.840 0.149 0.000 0.829 37 L CB 0.937 43.158 42.059 0.270 0.000 1.211 37 L HN 0.633 nan 8.230 nan 0.000 0.427 38 L N 6.941 128.244 121.223 0.133 0.000 2.385 38 L HA 0.304 4.684 4.340 0.066 0.000 0.281 38 L C -0.728 176.232 176.870 0.151 0.000 1.106 38 L CA 0.143 55.056 54.840 0.122 0.000 0.856 38 L CB 1.132 43.244 42.059 0.088 0.000 1.186 38 L HN 0.346 nan 8.230 nan 0.000 0.453 39 V N 5.631 125.638 119.914 0.154 0.000 2.347 39 V HA 0.565 4.724 4.120 0.066 0.000 0.280 39 V C 0.344 176.476 176.094 0.062 0.000 1.021 39 V CA -0.218 62.187 62.300 0.175 0.000 0.847 39 V CB 1.496 33.451 31.823 0.220 0.000 0.990 39 V HN 0.939 nan 8.190 nan 0.000 0.444 40 T N 2.607 117.144 114.554 -0.029 0.000 2.731 40 T HA 0.331 4.720 4.350 0.066 0.000 0.300 40 T C -1.605 173.011 174.700 -0.141 0.000 1.283 40 T CA -0.559 61.499 62.100 -0.070 0.000 1.005 40 T CB 1.996 70.843 68.868 -0.034 0.000 1.420 40 T HN 0.590 nan 8.240 nan 0.000 0.503 41 D N 1.367 121.703 120.400 -0.107 0.000 2.283 41 D HA 0.338 5.017 4.640 0.066 0.000 0.248 41 D C 1.047 177.289 176.300 -0.097 0.000 1.072 41 D CA -0.445 53.490 54.000 -0.108 0.000 0.929 41 D CB 1.525 42.282 40.800 -0.072 0.000 1.182 41 D HN 0.382 nan 8.370 nan 0.000 0.433 42 K N 1.324 121.665 120.400 -0.099 0.000 2.103 42 K HA -0.126 4.234 4.320 0.066 0.000 0.207 42 K C 1.783 178.355 176.600 -0.045 0.000 1.048 42 K CA 1.014 57.258 56.287 -0.072 0.000 0.930 42 K CB -0.399 32.063 32.500 -0.064 0.000 0.716 42 K HN 0.550 nan 8.250 nan 0.000 0.444 43 G N 1.734 110.511 108.800 -0.039 0.000 2.480 43 G HA2 -0.242 3.757 3.960 0.066 0.000 0.216 43 G HA3 -0.242 3.757 3.960 0.066 0.000 0.216 43 G C 1.673 176.562 174.900 -0.019 0.000 1.200 43 G CA 0.745 45.830 45.100 -0.024 0.000 0.782 43 G HN 0.162 nan 8.290 nan 0.000 0.554 44 L N 0.466 121.676 121.223 -0.021 0.000 2.046 44 L HA 0.040 4.420 4.340 0.066 0.000 0.208 44 L C 2.073 178.938 176.870 -0.009 0.000 1.077 44 L CA 0.756 55.589 54.840 -0.011 0.000 0.747 44 L CB -0.399 41.654 42.059 -0.010 0.000 0.896 44 L HN 0.211 nan 8.230 nan 0.000 0.432 49 D N 1.734 122.132 120.400 -0.003 0.000 3.910 49 D HA -0.271 4.409 4.640 0.066 0.000 0.153 49 D C 0.400 176.698 176.300 -0.003 0.000 0.802 49 D CA 1.876 55.874 54.000 -0.002 0.000 1.009 49 D CB -1.128 39.673 40.800 0.001 0.000 0.453 49 D HN 0.883 nan 8.370 nan 0.000 0.422 50 G N -0.884 107.918 108.800 0.003 0.000 3.411 50 G HA2 0.725 4.724 3.960 0.066 0.000 0.298 50 G HA3 0.725 4.724 3.960 0.066 0.000 0.298 50 G C -0.184 174.729 174.900 0.022 0.000 3.379 50 G CA 0.648 45.751 45.100 0.005 0.000 0.608 50 G HN 1.233 nan 8.290 nan 0.000 0.292 51 A N 0.714 123.553 122.820 0.032 0.000 1.459 51 A HA 0.387 4.747 4.320 0.066 0.000 0.204 51 A C 1.880 179.500 177.584 0.060 0.000 1.955 51 A CA 1.496 53.563 52.037 0.050 0.000 1.576 51 A CB -0.512 18.514 19.000 0.042 0.000 1.510 51 A HN 1.798 nan 8.150 nan 0.000 0.301 52 V N -0.639 119.303 119.914 0.046 0.000 2.951 52 V HA 0.023 4.182 4.120 0.066 0.000 0.255 52 V C 1.419 177.545 176.094 0.053 0.000 1.088 52 V CA 2.558 64.888 62.300 0.050 0.000 1.109 52 V CB -0.475 31.367 31.823 0.033 0.000 0.724 52 V HN 0.303 nan 8.190 nan 0.000 0.471 53 D N 0.967 121.391 120.400 0.040 0.000 2.117 53 D HA -0.091 4.589 4.640 0.066 0.000 0.197 53 D C 2.204 178.534 176.300 0.049 0.000 0.987 53 D CA 1.298 55.317 54.000 0.032 0.000 0.829 53 D CB -0.145 40.660 40.800 0.009 0.000 0.961 53 D HN 0.420 nan 8.370 nan 0.000 0.460 54 K N 0.024 120.463 120.400 0.065 0.000 2.026 54 K HA -0.104 4.255 4.320 0.066 0.000 0.208 54 K C 2.191 178.929 176.600 0.230 0.000 1.048 54 K CA 1.311 57.670 56.287 0.121 0.000 0.929 54 K CB -0.995 31.603 32.500 0.163 0.000 0.713 54 K HN 0.231 nan 8.250 nan 0.000 0.439 55 T N 0.735 115.400 114.554 0.185 0.000 2.951 55 T HA -0.059 4.331 4.350 0.066 0.000 0.268 55 T C 1.908 176.694 174.700 0.142 0.000 1.073 55 T CA 0.387 62.601 62.100 0.190 0.000 1.134 55 T CB 0.021 68.969 68.868 0.134 0.000 0.884 55 T HN -0.081 nan 8.240 nan 0.000 0.479 56 L N 0.998 122.280 121.223 0.099 0.000 2.056 56 L HA 0.085 4.464 4.340 0.066 0.000 0.207 56 L C 2.381 179.273 176.870 0.036 0.000 1.078 56 L CA 2.125 57.001 54.840 0.061 0.000 0.749 56 L CB -1.307 40.779 42.059 0.046 0.000 0.901 56 L HN 0.549 nan 8.230 nan 0.000 0.433 57 H N -1.739 117.286 119.070 -0.075 0.000 2.290 57 H HA -0.243 4.353 4.556 0.066 0.000 0.298 57 H C 2.103 177.314 175.328 -0.196 0.000 1.087 57 H CA 2.269 58.201 56.048 -0.193 0.000 1.291 57 H CB -0.321 29.228 29.762 -0.356 0.000 1.369 57 H HN 0.390 nan 8.280 nan 0.000 0.492 58 Y N -1.005 119.286 120.300 -0.015 0.000 2.373 58 Y HA -0.092 4.497 4.550 0.065 0.000 0.293 58 Y C 2.205 178.051 175.900 -0.090 0.000 1.129 58 Y CA 0.108 58.163 58.100 -0.074 0.000 1.226 58 Y CB 0.057 38.532 38.460 0.026 0.000 1.000 58 Y HN 0.222 nan 8.280 nan 0.000 0.549 59 L N 0.234 121.504 121.223 0.080 0.000 1.994 59 L HA -0.187 4.192 4.340 0.066 0.000 0.208 59 L C 2.270 179.127 176.870 -0.021 0.000 1.071 59 L CA 1.696 56.556 54.840 0.032 0.000 0.745 59 L CB -0.841 41.241 42.059 0.039 0.000 0.892 59 L HN 0.122 nan 8.230 nan 0.000 0.431 60 R N -0.787 119.675 120.500 -0.063 0.000 2.075 60 R HA -0.174 4.206 4.340 0.066 0.000 0.232 60 R C 2.112 178.344 176.300 -0.114 0.000 1.126 60 R CA 1.226 57.276 56.100 -0.083 0.000 0.963 60 R CB -0.387 29.861 30.300 -0.086 0.000 0.858 60 R HN 0.451 nan 8.270 nan 0.000 0.435 61 E N 0.957 121.038 120.200 -0.199 0.000 2.160 61 E HA -0.163 4.227 4.350 0.066 0.000 0.195 61 E C 1.325 177.879 176.600 -0.077 0.000 0.991 61 E CA 1.159 57.448 56.400 -0.184 0.000 0.810 61 E CB 0.041 29.558 29.700 -0.306 0.000 0.742 61 E HN 0.372 nan 8.360 nan 0.000 0.466 62 A N -0.248 122.545 122.820 -0.044 0.000 2.278 62 A HA 0.286 4.646 4.320 0.066 0.000 0.212 62 A C 1.563 179.135 177.584 -0.020 0.000 1.213 62 A CA 0.788 52.814 52.037 -0.017 0.000 0.840 62 A CB -0.264 18.737 19.000 0.001 0.000 0.866 62 A HN 0.436 nan 8.150 nan 0.000 0.489 63 G N -1.029 107.753 108.800 -0.030 0.000 2.148 63 G HA2 -0.229 3.771 3.960 0.066 0.000 0.254 63 G HA3 -0.229 3.771 3.960 0.066 0.000 0.254 63 G C -0.022 174.866 174.900 -0.020 0.000 0.981 63 G CA 0.346 45.431 45.100 -0.025 0.000 0.670 63 G HN 0.408 nan 8.290 nan 0.000 0.528 64 I N 1.456 122.016 120.570 -0.017 0.000 2.371 64 I HA 0.354 4.564 4.170 0.066 0.000 0.290 64 I C 0.739 176.848 176.117 -0.014 0.000 1.028 64 I CA -0.331 60.963 61.300 -0.011 0.000 1.345 64 I CB 1.148 39.148 38.000 -0.000 0.000 1.407 64 I HN 0.177 nan 8.210 nan 0.000 0.501 65 E N 4.346 124.536 120.200 -0.017 0.000 2.373 65 E HA 0.449 4.839 4.350 0.066 0.000 0.263 65 E C -0.921 175.673 176.600 -0.011 0.000 1.073 65 E CA -0.353 56.037 56.400 -0.017 0.000 0.894 65 E CB 1.807 31.493 29.700 -0.023 0.000 1.008 65 E HN 0.400 nan 8.360 nan 0.000 0.420 66 V N 1.291 121.202 119.914 -0.004 0.000 2.668 66 V HA 0.703 4.863 4.120 0.066 0.000 0.304 66 V C -1.237 174.866 176.094 0.015 0.000 1.071 66 V CA -0.439 61.867 62.300 0.010 0.000 0.894 66 V CB 1.422 33.259 31.823 0.024 0.000 1.008 66 V HN 0.732 nan 8.190 nan 0.000 0.425 67 A N 6.529 129.360 122.820 0.020 0.000 2.303 67 A HA 0.910 5.270 4.320 0.066 0.000 0.317 67 A C -0.530 177.099 177.584 0.075 0.000 1.149 67 A CA -0.439 51.621 52.037 0.038 0.000 0.822 67 A CB 1.164 20.180 19.000 0.027 0.000 1.131 67 A HN 1.954 nan 8.150 nan 0.000 0.493 68 I N -0.072 120.552 120.570 0.090 0.000 2.465 68 I HA 0.744 4.954 4.170 0.066 0.000 0.291 68 I C -1.355 174.870 176.117 0.181 0.000 1.014 68 I CA -0.687 60.680 61.300 0.113 0.000 1.093 68 I CB 1.522 39.560 38.000 0.064 0.000 1.267 68 I HN 0.472 nan 8.210 nan 0.000 0.431 69 F N 7.911 127.886 119.950 0.043 0.000 2.375 69 F HA 0.535 5.101 4.527 0.066 0.000 0.361 69 F C -0.359 175.460 175.800 0.031 0.000 1.117 69 F CA -0.932 57.092 58.000 0.040 0.000 1.037 69 F CB 1.039 40.071 39.000 0.054 0.000 1.192 69 F HN 0.693 nan 8.300 nan 0.000 0.452 70 D N 2.154 122.223 120.400 -0.552 0.000 2.538 70 D HA 0.192 4.872 4.640 0.066 0.000 0.231 70 D C 1.171 177.074 176.300 -0.661 0.000 1.229 70 D CA -0.126 53.568 54.000 -0.509 0.000 0.828 70 D CB 0.165 40.835 40.800 -0.217 0.000 1.035 70 D HN 0.598 nan 8.370 nan 0.000 0.495 71 G N 0.193 108.203 108.800 -1.317 0.000 3.379 71 G HA2 0.262 4.262 3.960 0.066 0.000 0.253 71 G HA3 0.262 4.262 3.960 0.066 0.000 0.253 71 G C 0.097 174.755 174.900 -0.404 0.000 1.262 71 G CA -0.366 44.317 45.100 -0.696 0.000 0.959 71 G HN 0.199 nan 8.290 nan 0.000 0.524 72 V N 1.046 120.722 119.914 -0.397 0.000 2.455 72 V HA 0.166 4.326 4.120 0.066 0.000 0.273 72 V C 0.262 176.312 176.094 -0.073 0.000 1.045 72 V CA -0.553 61.674 62.300 -0.122 0.000 0.976 72 V CB 1.022 32.789 31.823 -0.093 0.000 0.993 72 V HN 0.389 nan 8.190 nan 0.000 0.475 73 E N 6.839 127.029 120.200 -0.017 0.000 2.319 73 E HA 0.289 4.678 4.350 0.066 0.000 0.268 73 E C -2.372 174.221 176.600 -0.011 0.000 1.050 73 E CA -1.907 54.486 56.400 -0.012 0.000 0.878 73 E CB 0.923 30.628 29.700 0.009 0.000 1.066 73 E HN 0.474 nan 8.360 nan 0.000 0.406 74 P HA -0.037 nan 4.420 nan 0.000 0.271 74 P C -1.140 176.164 177.300 0.006 0.000 1.233 74 P CA 0.219 63.319 63.100 -0.000 0.000 0.764 74 P CB -0.023 31.682 31.700 0.008 0.000 0.825 75 N N 1.152 119.852 118.700 0.001 0.000 2.483 75 N HA -0.099 4.681 4.740 0.066 0.000 0.280 75 N C -2.621 172.885 175.510 -0.007 0.000 1.315 75 N CA -0.505 52.541 53.050 -0.007 0.000 0.637 75 N CB -1.292 37.198 38.487 0.005 0.000 0.893 75 N HN 0.352 nan 8.380 nan 0.000 0.535 76 P HA 0.059 nan 4.420 nan 0.000 0.271 76 P C -0.320 176.980 177.300 0.001 0.000 1.226 76 P CA 0.231 63.333 63.100 0.003 0.000 0.765 76 P CB 0.685 32.385 31.700 -0.000 0.000 0.835 77 K N 2.794 123.215 120.400 0.035 0.000 2.087 77 K HA 0.124 4.484 4.320 0.066 0.000 0.255 77 K C 1.035 177.678 176.600 0.072 0.000 0.988 77 K CA -0.377 55.938 56.287 0.046 0.000 0.915 77 K CB 0.566 33.099 32.500 0.053 0.000 1.043 77 K HN 0.423 nan 8.250 nan 0.000 0.457 78 D N 0.034 120.498 120.400 0.106 0.000 2.178 78 D HA -0.179 4.501 4.640 0.066 0.000 0.201 78 D C 1.273 177.631 176.300 0.096 0.000 0.980 78 D CA 1.793 55.880 54.000 0.145 0.000 0.842 78 D CB -0.723 40.207 40.800 0.216 0.000 0.948 78 D HN 0.655 nan 8.370 nan 0.000 0.472 79 T N -2.140 112.462 114.554 0.080 0.000 2.915 79 T HA -0.107 4.282 4.350 0.066 0.000 0.269 79 T C 1.626 176.375 174.700 0.081 0.000 1.071 79 T CA 1.160 63.299 62.100 0.066 0.000 1.132 79 T CB -0.766 68.138 68.868 0.059 0.000 0.878 79 T HN 0.280 nan 8.240 nan 0.000 0.479 80 N N 1.096 119.866 118.700 0.117 0.000 2.106 80 N HA -0.041 4.738 4.740 0.066 0.000 0.188 80 N C 1.832 177.394 175.510 0.088 0.000 1.029 80 N CA 1.086 54.263 53.050 0.212 0.000 0.848 80 N CB -0.361 38.270 38.487 0.240 0.000 1.007 80 N HN 0.151 nan 8.380 nan 0.000 0.423 81 V N 1.484 121.426 119.914 0.047 0.000 2.332 81 V HA -0.255 3.905 4.120 0.066 0.000 0.248 81 V C 2.397 178.434 176.094 -0.095 0.000 1.055 81 V CA 1.577 63.860 62.300 -0.027 0.000 1.038 81 V CB -0.572 31.267 31.823 0.026 0.000 0.651 81 V HN 0.283 nan 8.190 nan 0.000 0.450 82 R N 0.143 120.619 120.500 -0.041 0.000 2.094 82 R HA -0.220 4.160 4.340 0.066 0.000 0.239 82 R C 2.074 178.306 176.300 -0.113 0.000 1.137 82 R CA 2.421 58.492 56.100 -0.048 0.000 0.943 82 R CB -0.393 29.905 30.300 -0.003 0.000 0.850 82 R HN 0.523 nan 8.270 nan 0.000 0.433 83 D N -0.996 119.321 120.400 -0.138 0.000 2.117 83 D HA -0.072 4.608 4.640 0.066 0.000 0.198 83 D C 1.727 177.681 176.300 -0.576 0.000 0.982 83 D CA 1.480 55.361 54.000 -0.199 0.000 0.828 83 D CB -0.573 40.229 40.800 0.003 0.000 0.967 83 D HN 0.513 nan 8.370 nan 0.000 0.464 84 G N 0.972 109.127 108.800 -1.076 0.000 2.418 84 G HA2 -0.218 3.782 3.960 0.066 0.000 0.217 84 G HA3 -0.218 3.782 3.960 0.066 0.000 0.217 84 G C 1.594 176.210 174.900 -0.473 0.000 1.158 84 G CA 0.638 44.901 45.100 -1.395 0.000 0.771 84 G HN 0.262 nan 8.290 nan 0.000 0.545 85 L N 1.464 122.516 121.223 -0.285 0.000 2.083 85 L HA 0.123 4.503 4.340 0.066 0.000 0.209 85 L C 3.015 179.873 176.870 -0.020 0.000 1.083 85 L CA 2.134 56.906 54.840 -0.115 0.000 0.752 85 L CB -0.714 41.279 42.059 -0.111 0.000 0.899 85 L HN 0.233 nan 8.230 nan 0.000 0.433 86 A N -0.991 121.784 122.820 -0.074 0.000 1.908 86 A HA -0.174 4.186 4.320 0.066 0.000 0.218 86 A C 2.236 179.820 177.584 0.001 0.000 1.181 86 A CA 2.240 54.261 52.037 -0.026 0.000 0.627 86 A CB -1.143 17.834 19.000 -0.038 0.000 0.818 86 A HN 0.337 nan 8.150 nan 0.000 0.445 87 V N -1.472 118.426 119.914 -0.027 0.000 2.379 87 V HA -0.200 3.960 4.120 0.066 0.000 0.245 87 V C 2.241 178.368 176.094 0.054 0.000 1.044 87 V CA 1.826 64.136 62.300 0.017 0.000 1.036 87 V CB -1.041 30.801 31.823 0.032 0.000 0.664 87 V HN 0.606 nan 8.190 nan 0.000 0.453 88 F N 1.173 121.083 119.950 -0.066 0.000 2.120 88 F HA -0.249 4.318 4.527 0.066 0.000 0.300 88 F C 2.566 178.348 175.800 -0.030 0.000 1.095 88 F CA 2.000 59.976 58.000 -0.040 0.000 1.249 88 F CB -0.085 38.883 39.000 -0.053 0.000 0.995 88 F HN -0.026 nan 8.300 nan 0.000 0.480 89 R N -0.689 119.900 120.500 0.148 0.000 2.090 89 R HA 0.000 4.380 4.340 0.066 0.000 0.219 89 R C 2.431 178.723 176.300 -0.014 0.000 1.100 89 R CA 0.815 56.952 56.100 0.062 0.000 0.991 89 R CB -0.374 29.993 30.300 0.111 0.000 0.893 89 R HN 0.202 nan 8.270 nan 0.000 0.443 90 R N 0.988 121.487 120.500 -0.002 0.000 2.091 90 R HA -0.124 4.255 4.340 0.066 0.000 0.238 90 R C 0.980 177.261 176.300 -0.033 0.000 1.136 90 R CA 1.437 57.530 56.100 -0.011 0.000 0.959 90 R CB 0.188 30.489 30.300 0.002 0.000 0.856 90 R HN 0.072 nan 8.270 nan 0.000 0.437 91 E N 0.461 120.629 120.200 -0.053 0.000 2.479 91 E HA -0.011 4.379 4.350 0.066 0.000 0.193 91 E C -0.346 176.183 176.600 -0.120 0.000 1.049 91 E CA 0.098 56.458 56.400 -0.067 0.000 0.870 91 E CB 0.473 30.144 29.700 -0.048 0.000 0.944 91 E HN 0.318 nan 8.360 nan 0.000 0.492 92 Q N -0.274 119.428 119.800 -0.162 0.000 2.459 92 Q HA -0.176 4.204 4.340 0.066 0.000 0.322 92 Q C -0.632 175.179 176.000 -0.316 0.000 1.427 92 Q CA 0.200 55.879 55.803 -0.207 0.000 0.861 92 Q CB -2.320 26.345 28.738 -0.121 0.000 1.137 92 Q HN 0.270 nan 8.270 nan 0.000 0.394 93 C N -0.090 118.854 119.300 -0.593 0.000 2.520 93 C HA 0.206 4.706 4.460 0.066 0.000 0.376 93 C C 1.660 176.193 174.990 -0.761 0.000 1.268 93 C CA -0.491 58.111 59.018 -0.694 0.000 2.414 93 C CB 0.949 28.215 27.740 -0.790 0.000 2.521 93 C HN 0.615 nan 8.230 nan 0.000 0.618 94 D N -0.486 119.720 120.400 -0.323 0.000 2.531 94 D HA 0.315 4.994 4.640 0.066 0.000 0.263 94 D C -0.090 176.263 176.300 0.088 0.000 1.057 94 D CA 0.499 54.446 54.000 -0.087 0.000 0.909 94 D CB 0.665 41.433 40.800 -0.053 0.000 1.236 94 D HN 0.565 nan 8.370 nan 0.000 0.494 95 I N 0.584 121.221 120.570 0.111 0.000 2.994 95 I HA 0.351 4.561 4.170 0.066 0.000 0.306 95 I C -1.561 174.690 176.117 0.224 0.000 1.195 95 I CA -0.830 60.569 61.300 0.164 0.000 1.001 95 I CB 2.832 40.884 38.000 0.087 0.000 1.244 95 I HN -0.291 nan 8.210 nan 0.000 0.437 96 I N 6.171 126.856 120.570 0.192 0.000 2.406 96 I HA 0.407 4.616 4.170 0.066 0.000 0.290 96 I C -1.043 175.152 176.117 0.131 0.000 0.999 96 I CA -0.837 60.571 61.300 0.179 0.000 1.124 96 I CB 1.843 39.927 38.000 0.140 0.000 1.289 96 I HN 0.125 nan 8.210 nan 0.000 0.441 97 V N 4.606 124.599 119.914 0.131 0.000 2.350 97 V HA 0.338 4.497 4.120 0.066 0.000 0.285 97 V C 0.205 176.380 176.094 0.135 0.000 1.014 97 V CA -0.563 61.809 62.300 0.120 0.000 0.831 97 V CB 1.599 33.483 31.823 0.102 0.000 1.000 97 V HN 0.834 nan 8.190 nan 0.000 0.433 98 T N 2.205 116.855 114.554 0.159 0.000 2.795 98 T HA 0.694 5.083 4.350 0.066 0.000 0.282 98 T C -0.535 174.283 174.700 0.198 0.000 0.980 98 T CA -0.700 61.511 62.100 0.185 0.000 1.012 98 T CB 1.637 70.676 68.868 0.286 0.000 0.936 98 T HN 0.695 nan 8.240 nan 0.000 0.457 99 V N 2.369 122.349 119.914 0.111 0.000 2.525 99 V HA 0.900 5.059 4.120 0.066 0.000 0.299 99 V C 0.005 176.100 176.094 0.002 0.000 1.034 99 V CA 0.786 63.148 62.300 0.104 0.000 0.863 99 V CB 0.825 32.705 31.823 0.094 0.000 0.999 99 V HN 1.614 nan 8.190 nan 0.000 0.423 100 G N 3.972 112.764 108.800 -0.014 0.000 2.356 100 G HA2 0.491 4.491 3.960 0.066 0.000 0.266 100 G HA3 0.491 4.491 3.960 0.066 0.000 0.266 100 G C 0.029 174.856 174.900 -0.120 0.000 1.312 100 G CA 0.040 45.080 45.100 -0.100 0.000 0.922 100 G HN 1.475 nan 8.290 nan 0.000 0.480 101 G N -1.027 107.698 108.800 -0.125 0.000 2.531 101 G HA2 0.545 4.545 3.960 0.066 0.000 0.253 101 G HA3 0.545 4.545 3.960 0.066 0.000 0.253 101 G C 1.561 176.361 174.900 -0.166 0.000 1.439 101 G CA 0.709 45.796 45.100 -0.022 0.000 1.056 101 G HN 1.761 nan 8.290 nan 0.000 0.555 102 G N -0.326 108.513 108.800 0.065 0.000 2.505 102 G HA2 -0.221 3.779 3.960 0.066 0.000 0.220 102 G HA3 -0.221 3.779 3.960 0.066 0.000 0.220 102 G C 2.074 176.968 174.900 -0.010 0.000 1.145 102 G CA 1.777 46.946 45.100 0.115 0.000 0.761 102 G HN 0.511 nan 8.290 nan 0.000 0.571 103 S N 1.647 117.310 115.700 -0.062 0.000 2.354 103 S HA -0.092 4.418 4.470 0.066 0.000 0.219 103 S C 0.335 174.887 174.600 -0.080 0.000 1.035 103 S CA 1.792 59.958 58.200 -0.058 0.000 1.037 103 S CB -0.916 62.255 63.200 -0.048 0.000 0.956 103 S HN 0.294 nan 8.310 nan 0.000 0.428 104 P HA -0.119 nan 4.420 nan 0.000 0.217 104 P C 0.662 177.924 177.300 -0.063 0.000 1.148 104 P CA 1.400 64.420 63.100 -0.132 0.000 0.834 104 P CB -0.138 31.436 31.700 -0.210 0.000 0.783 105 H N -1.396 117.704 119.070 0.050 0.000 2.333 105 H HA -0.064 4.532 4.556 0.068 0.000 0.302 105 H C 1.779 177.127 175.328 0.032 0.000 1.075 105 H CA 0.942 57.017 56.048 0.046 0.000 1.348 105 H CB -0.446 29.346 29.762 0.051 0.000 1.393 105 H HN 0.108 nan 8.280 nan 0.000 0.509 106 D N 0.357 120.835 120.400 0.129 0.000 2.097 106 D HA -0.182 4.498 4.640 0.066 0.000 0.195 106 D C 2.264 178.587 176.300 0.038 0.000 0.989 106 D CA 1.043 55.078 54.000 0.060 0.000 0.827 106 D CB -0.615 40.195 40.800 0.017 0.000 0.966 106 D HN 0.335 nan 8.370 nan 0.000 0.456 107 C N 1.023 120.352 119.300 0.048 0.000 2.425 107 C HA -0.004 4.496 4.460 0.066 0.000 0.277 107 C C 2.839 177.875 174.990 0.075 0.000 1.280 107 C CA 1.364 60.424 59.018 0.070 0.000 1.744 107 C CB -1.179 26.630 27.740 0.116 0.000 1.989 107 C HN 0.415 nan 8.230 nan 0.000 0.491 108 G N -0.007 108.846 108.800 0.088 0.000 2.408 108 G HA2 -0.140 3.859 3.960 0.066 0.000 0.217 108 G HA3 -0.140 3.859 3.960 0.066 0.000 0.217 108 G C 1.786 176.703 174.900 0.028 0.000 1.150 108 G CA 0.619 45.768 45.100 0.081 0.000 0.776 108 G HN 0.646 nan 8.290 nan 0.000 0.542 109 K N 0.204 120.622 120.400 0.029 0.000 2.026 109 K HA -0.020 4.339 4.320 0.066 0.000 0.208 109 K C 2.770 179.346 176.600 -0.039 0.000 1.048 109 K CA 0.962 57.242 56.287 -0.011 0.000 0.929 109 K CB -0.488 32.011 32.500 -0.002 0.000 0.713 109 K HN 0.243 nan 8.250 nan 0.000 0.439 110 G N 1.680 110.469 108.800 -0.019 0.000 2.476 110 G HA2 -0.264 3.736 3.960 0.066 0.000 0.218 110 G HA3 -0.264 3.736 3.960 0.066 0.000 0.218 110 G C 1.529 176.397 174.900 -0.053 0.000 1.164 110 G CA 1.022 46.112 45.100 -0.016 0.000 0.768 110 G HN 0.154 nan 8.290 nan 0.000 0.560 111 I N 1.266 121.790 120.570 -0.078 0.000 2.226 111 I HA -0.093 4.116 4.170 0.066 0.000 0.245 111 I C 3.098 179.054 176.117 -0.268 0.000 1.100 111 I CA 1.065 62.266 61.300 -0.166 0.000 1.374 111 I CB -0.485 37.416 38.000 -0.165 0.000 1.057 111 I HN 0.242 nan 8.210 nan 0.000 0.413 112 G N 1.107 109.770 108.800 -0.228 0.000 2.440 112 G HA2 -0.211 3.788 3.960 0.066 0.000 0.218 112 G HA3 -0.211 3.788 3.960 0.066 0.000 0.218 112 G C 1.681 176.475 174.900 -0.176 0.000 1.154 112 G CA 0.770 45.723 45.100 -0.245 0.000 0.767 112 G HN 0.313 nan 8.290 nan 0.000 0.552 113 I N 1.416 121.915 120.570 -0.118 0.000 2.113 113 I HA -0.199 4.011 4.170 0.066 0.000 0.238 113 I C 3.299 179.378 176.117 -0.064 0.000 1.070 113 I CA 1.182 62.439 61.300 -0.073 0.000 1.332 113 I CB -0.360 37.552 38.000 -0.147 0.000 1.044 113 I HN 0.235 nan 8.210 nan 0.000 0.402 114 A N 0.591 123.354 122.820 -0.094 0.000 2.076 114 A HA -0.150 4.210 4.320 0.066 0.000 0.220 114 A C 2.427 179.947 177.584 -0.105 0.000 1.160 114 A CA 1.813 53.807 52.037 -0.072 0.000 0.653 114 A CB -0.728 18.241 19.000 -0.051 0.000 0.801 114 A HN 0.497 nan 8.150 nan 0.000 0.455 115 A N -1.249 121.456 122.820 -0.192 0.000 2.014 115 A HA 0.064 4.424 4.320 0.066 0.000 0.218 115 A C 1.956 179.448 177.584 -0.153 0.000 1.163 115 A CA 1.918 53.819 52.037 -0.226 0.000 0.652 115 A CB -0.387 18.311 19.000 -0.505 0.000 0.808 115 A HN 0.458 nan 8.150 nan 0.000 0.449 116 T N -1.947 112.497 114.554 -0.183 0.000 3.003 116 T HA 0.244 4.634 4.350 0.066 0.000 0.261 116 T C -0.231 174.180 174.700 -0.483 0.000 1.003 116 T CA -0.053 61.873 62.100 -0.290 0.000 0.917 116 T CB -0.049 68.608 68.868 -0.352 0.000 1.084 116 T HN 0.517 nan 8.240 nan 0.000 0.522 117 H N 1.328 120.278 119.070 -0.200 0.000 2.589 117 H HA 0.568 5.164 4.556 0.066 0.000 0.335 117 H C -0.633 174.646 175.328 -0.082 0.000 1.019 117 H CA -0.736 55.158 56.048 -0.257 0.000 1.213 117 H CB 1.207 30.542 29.762 -0.712 0.000 1.472 117 H HN -0.018 nan 8.280 nan 0.000 0.508 118 E N 1.983 122.272 120.200 0.148 0.000 2.324 118 E HA 0.392 4.781 4.350 0.066 0.000 0.271 118 E C 0.161 176.903 176.600 0.236 0.000 1.028 118 E CA 0.813 57.302 56.400 0.148 0.000 0.890 118 E CB 0.382 30.145 29.700 0.106 0.000 1.004 118 E HN 0.898 nan 8.360 nan 0.000 0.431 119 G N 4.052 112.945 108.800 0.155 0.000 3.137 119 G HA2 -0.200 3.799 3.960 0.066 0.000 0.686 119 G HA3 -0.200 3.799 3.960 0.066 0.000 0.686 119 G C 0.018 175.029 174.900 0.184 0.000 0.988 119 G CA -0.266 44.913 45.100 0.132 0.000 0.789 119 G HN 0.927 nan 8.290 nan 0.000 0.544 120 D N -0.621 119.848 120.400 0.115 0.000 3.343 120 D HA -0.187 4.493 4.640 0.066 0.000 0.231 120 D C 1.712 178.115 176.300 0.172 0.000 1.749 120 D CA 4.082 58.143 54.000 0.103 0.000 1.081 120 D CB -0.490 40.339 40.800 0.047 0.000 0.753 120 D HN 1.642 nan 8.370 nan 0.000 0.889 121 L N -4.380 116.918 121.223 0.125 0.000 2.604 121 L HA 0.321 4.700 4.340 0.066 0.000 0.150 121 L C 1.945 178.773 176.870 -0.071 0.000 1.292 121 L CA -0.423 54.506 54.840 0.148 0.000 0.977 121 L CB -0.957 41.214 42.059 0.187 0.000 1.943 121 L HN 0.550 nan 8.230 nan 0.000 0.508 122 Y N 1.304 121.257 120.300 -0.578 0.000 2.446 122 Y HA -0.284 4.307 4.550 0.068 0.000 0.287 122 Y C 2.665 178.287 175.900 -0.464 0.000 1.159 122 Y CA 1.820 59.366 58.100 -0.923 0.000 1.297 122 Y CB 0.148 38.232 38.460 -0.627 0.000 0.974 122 Y HN 0.453 nan 8.280 nan 0.000 0.557 123 Q N -0.884 118.743 119.800 -0.289 0.000 2.119 123 Q HA -0.209 4.171 4.340 0.066 0.000 0.201 123 Q C 0.848 176.578 176.000 -0.451 0.000 0.972 123 Q CA 1.629 57.194 55.803 -0.397 0.000 0.847 123 Q CB -0.173 28.300 28.738 -0.441 0.000 0.903 123 Q HN 0.663 nan 8.270 nan 0.000 0.433 124 Y N -0.291 119.914 120.300 -0.157 0.000 2.461 124 Y HA 0.352 4.941 4.550 0.065 0.000 0.277 124 Y C 0.434 176.288 175.900 -0.077 0.000 1.182 124 Y CA -0.193 57.838 58.100 -0.115 0.000 1.276 124 Y CB 0.073 38.461 38.460 -0.120 0.000 1.087 124 Y HN 0.063 nan 8.280 nan 0.000 0.519 125 A N 0.774 123.588 122.820 -0.011 0.000 2.511 125 A HA 0.493 4.852 4.320 0.066 0.000 0.242 125 A C 1.065 178.650 177.584 0.001 0.000 1.069 125 A CA 1.096 53.164 52.037 0.052 0.000 0.763 125 A CB -0.643 18.328 19.000 -0.047 0.000 1.001 125 A HN 0.600 nan 8.150 nan 0.000 0.498 126 G N 0.959 109.791 108.800 0.053 0.000 2.270 126 G HA2 0.335 4.334 3.960 0.066 0.000 0.268 126 G HA3 0.335 4.334 3.960 0.066 0.000 0.268 126 G C -0.103 174.824 174.900 0.045 0.000 1.312 126 G CA -0.039 45.077 45.100 0.027 0.000 1.050 126 G HN 1.553 nan 8.290 nan 0.000 0.474 127 I N -1.194 119.395 120.570 0.031 0.000 3.190 127 I HA 0.683 4.893 4.170 0.066 0.000 0.163 127 I C 1.129 177.272 176.117 0.044 0.000 1.480 127 I CA -0.123 61.202 61.300 0.041 0.000 0.670 127 I CB -0.443 37.576 38.000 0.032 0.000 1.887 127 I HN 0.419 nan 8.210 nan 0.000 1.011 128 E N 0.647 120.882 120.200 0.058 0.000 2.127 128 E HA 0.036 4.425 4.350 0.066 0.000 0.295 128 E C 0.473 177.110 176.600 0.061 0.000 1.155 128 E CA 0.583 57.030 56.400 0.079 0.000 1.201 128 E CB -0.677 29.101 29.700 0.131 0.000 1.083 128 E HN 0.686 nan 8.360 nan 0.000 0.472 129 T N -0.585 113.991 114.554 0.037 0.000 3.022 129 T HA 0.160 4.550 4.350 0.066 0.000 0.250 129 T C 0.467 175.201 174.700 0.055 0.000 1.060 129 T CA -0.422 61.713 62.100 0.057 0.000 1.013 129 T CB 0.265 69.177 68.868 0.072 0.000 0.982 129 T HN 0.037 nan 8.240 nan 0.000 0.508 130 L N 2.663 123.850 121.223 -0.060 0.000 2.326 130 L HA 0.473 4.853 4.340 0.066 0.000 0.278 130 L C 1.257 178.152 176.870 0.041 0.000 1.092 130 L CA 0.267 54.998 54.840 -0.182 0.000 0.810 130 L CB 1.358 43.202 42.059 -0.360 0.000 1.153 130 L HN 0.183 nan 8.230 nan 0.000 0.439 131 T N -0.114 114.583 114.554 0.238 0.000 2.978 131 T HA 0.244 4.633 4.350 0.066 0.000 0.248 131 T C 0.567 175.323 174.700 0.093 0.000 1.018 131 T CA -0.058 62.138 62.100 0.160 0.000 1.026 131 T CB 0.171 69.126 68.868 0.144 0.000 1.032 131 T HN 0.394 nan 8.240 nan 0.000 0.485 132 N N 2.597 121.348 118.700 0.086 0.000 2.405 132 N HA 0.381 5.160 4.740 0.066 0.000 0.299 132 N C -2.958 172.467 175.510 -0.141 0.000 1.075 132 N CA -1.862 51.100 53.050 -0.148 0.000 0.884 132 N CB 1.364 39.591 38.487 -0.433 0.000 1.194 132 N HN 0.106 nan 8.380 nan 0.000 0.491 133 P HA 0.126 nan 4.420 nan 0.000 0.271 133 P C 0.106 177.325 177.300 -0.135 0.000 1.216 133 P CA -0.040 62.966 63.100 -0.157 0.000 0.776 133 P CB 0.891 32.537 31.700 -0.091 0.000 0.881 134 L N 3.984 125.130 121.223 -0.129 0.000 2.479 134 L HA 0.327 4.707 4.340 0.066 0.000 0.248 134 L C -1.743 175.085 176.870 -0.069 0.000 1.205 134 L CA -2.021 52.756 54.840 -0.106 0.000 0.817 134 L CB -0.816 41.179 42.059 -0.106 0.000 1.162 134 L HN 0.232 nan 8.230 nan 0.000 0.486 135 P HA 0.158 nan 4.420 nan 0.000 0.272 135 P C -2.515 174.801 177.300 0.026 0.000 1.223 135 P CA -1.190 61.925 63.100 0.026 0.000 0.784 135 P CB -0.347 31.415 31.700 0.103 0.000 0.923 136 P HA 0.076 nan 4.420 nan 0.000 0.264 136 P C -0.504 176.828 177.300 0.054 0.000 1.183 136 P CA 0.875 64.001 63.100 0.044 0.000 0.763 136 P CB 0.312 32.043 31.700 0.052 0.000 0.807 137 I N 3.045 123.639 120.570 0.041 0.000 2.418 137 I HA 0.223 4.433 4.170 0.066 0.000 0.287 137 I C -0.189 175.961 176.117 0.056 0.000 1.008 137 I CA -1.045 60.285 61.300 0.049 0.000 1.104 137 I CB 2.107 40.124 38.000 0.028 0.000 1.264 137 I HN -0.016 nan 8.210 nan 0.000 0.438 138 V N 5.694 125.651 119.914 0.073 0.000 2.394 138 V HA 0.621 4.781 4.120 0.066 0.000 0.282 138 V C 0.288 176.434 176.094 0.087 0.000 1.031 138 V CA -0.499 61.846 62.300 0.076 0.000 0.881 138 V CB 1.485 33.353 31.823 0.076 0.000 0.982 138 V HN 0.800 nan 8.190 nan 0.000 0.451 139 A N 4.762 127.623 122.820 0.068 0.000 2.293 139 A HA 0.677 5.036 4.320 0.066 0.000 0.312 139 A C -0.524 177.104 177.584 0.074 0.000 1.309 139 A CA -0.507 51.564 52.037 0.056 0.000 0.839 139 A CB 1.345 20.288 19.000 -0.096 0.000 1.155 139 A HN 1.052 nan 8.150 nan 0.000 0.501 140 V N 4.488 124.497 119.914 0.158 0.000 2.348 140 V HA 0.302 4.461 4.120 0.066 0.000 0.270 140 V C 0.043 176.287 176.094 0.251 0.000 1.037 140 V CA -0.635 61.763 62.300 0.163 0.000 0.872 140 V CB 0.665 32.567 31.823 0.132 0.000 1.002 140 V HN 0.885 nan 8.190 nan 0.000 0.464 141 N N 4.074 122.894 118.700 0.200 0.000 2.518 141 N HA 0.282 5.062 4.740 0.066 0.000 0.283 141 N C 0.308 175.929 175.510 0.185 0.000 1.119 141 N CA -0.125 53.072 53.050 0.245 0.000 0.983 141 N CB 1.738 40.317 38.487 0.154 0.000 1.139 141 N HN 0.737 nan 8.380 nan 0.000 0.465 142 T N 0.743 115.404 114.554 0.178 0.000 3.043 142 T HA 0.139 4.528 4.350 0.066 0.000 0.272 142 T C -0.490 174.266 174.700 0.094 0.000 0.990 142 T CA 0.313 62.480 62.100 0.111 0.000 0.897 142 T CB 0.393 69.310 68.868 0.081 0.000 1.111 142 T HN 0.429 nan 8.240 nan 0.000 0.529 143 T N 1.691 116.316 114.554 0.118 0.000 2.971 143 T HA 0.578 4.968 4.350 0.066 0.000 0.304 143 T C -0.722 174.045 174.700 0.113 0.000 1.038 143 T CA -0.514 61.648 62.100 0.103 0.000 1.007 143 T CB 1.523 70.455 68.868 0.106 0.000 1.055 143 T HN 0.023 nan 8.240 nan 0.000 0.451 144 A N 2.495 125.366 122.820 0.086 0.000 3.091 144 A HA 0.637 4.996 4.320 0.066 0.000 0.264 144 A C 1.153 178.801 177.584 0.106 0.000 1.673 144 A CA 0.289 52.378 52.037 0.087 0.000 1.362 144 A CB -0.803 18.226 19.000 0.050 0.000 1.137 144 A HN 0.991 nan 8.150 nan 0.000 0.617 145 G N -0.365 108.527 108.800 0.153 0.000 2.789 145 G HA2 0.101 4.101 3.960 0.066 0.000 0.164 145 G HA3 0.101 4.101 3.960 0.066 0.000 0.164 145 G C 1.377 176.465 174.900 0.314 0.000 1.279 145 G CA 0.922 46.130 45.100 0.180 0.000 0.741 145 G HN 0.669 nan 8.290 nan 0.000 0.685 146 T N -0.991 113.750 114.554 0.311 0.000 2.942 146 T HA 0.329 4.719 4.350 0.066 0.000 0.265 146 T C 1.909 176.838 174.700 0.381 0.000 1.062 146 T CA 1.777 64.106 62.100 0.381 0.000 1.139 146 T CB -0.258 68.769 68.868 0.266 0.000 0.883 146 T HN 1.830 nan 8.240 nan 0.000 0.468 147 A N 0.505 123.498 122.820 0.289 0.000 2.826 147 A HA -0.216 4.144 4.320 0.066 0.000 0.274 147 A C 1.727 179.382 177.584 0.119 0.000 1.443 147 A CA 1.124 53.281 52.037 0.199 0.000 0.833 147 A CB -2.579 16.568 19.000 0.244 0.000 1.023 147 A HN 0.588 nan 8.150 nan 0.000 0.600 148 S N 0.208 115.999 115.700 0.150 0.000 2.474 148 S HA -0.118 4.392 4.470 0.066 0.000 0.235 148 S C 1.793 176.350 174.600 -0.073 0.000 0.997 148 S CA 1.103 59.367 58.200 0.106 0.000 0.949 148 S CB -0.212 63.128 63.200 0.234 0.000 0.766 148 S HN 0.972 nan 8.310 nan 0.000 0.517 149 E N 0.774 120.829 120.200 -0.241 0.000 2.516 149 E HA -0.002 4.387 4.350 0.066 0.000 0.199 149 E C 0.898 177.412 176.600 -0.144 0.000 1.069 149 E CA 0.449 56.649 56.400 -0.334 0.000 0.876 149 E CB -0.068 29.397 29.700 -0.391 0.000 0.843 149 E HN 0.360 nan 8.360 nan 0.000 0.530 150 V N 0.517 120.364 119.914 -0.112 0.000 3.172 150 V HA 0.173 4.333 4.120 0.066 0.000 0.343 150 V C -0.448 175.542 176.094 -0.173 0.000 1.429 150 V CA 0.063 62.295 62.300 -0.114 0.000 1.149 150 V CB 0.920 32.691 31.823 -0.088 0.000 1.106 150 V HN 0.131 nan 8.190 nan 0.000 0.526 151 T N 0.563 115.022 114.554 -0.159 0.000 2.907 151 T HA 0.342 4.732 4.350 0.066 0.000 0.292 151 T C 0.876 175.446 174.700 -0.217 0.000 1.043 151 T CA -0.614 61.360 62.100 -0.210 0.000 1.003 151 T CB 1.849 70.656 68.868 -0.102 0.000 1.084 151 T HN 0.406 nan 8.240 nan 0.000 0.483 152 R N 1.346 121.609 120.500 -0.394 0.000 2.310 152 R HA 0.123 4.503 4.340 0.066 0.000 0.202 152 R C -0.519 175.557 176.300 -0.374 0.000 0.933 152 R CA 0.229 56.099 56.100 -0.383 0.000 1.054 152 R CB -0.249 29.807 30.300 -0.406 0.000 0.985 152 R HN 0.604 nan 8.270 nan 0.000 0.489 153 H N -0.063 118.990 119.070 -0.029 0.000 2.463 153 H HA 0.354 4.951 4.556 0.068 0.000 0.332 153 H C -0.868 174.454 175.328 -0.011 0.000 1.127 153 H CA -0.649 55.398 56.048 -0.003 0.000 1.238 153 H CB 1.861 31.643 29.762 0.033 0.000 1.478 153 H HN 0.123 nan 8.280 nan 0.000 0.499 154 C N 4.550 123.909 119.300 0.098 0.000 2.383 154 C HA 0.552 5.051 4.460 0.066 0.000 0.330 154 C C -0.632 174.331 174.990 -0.044 0.000 1.168 154 C CA -0.603 58.429 59.018 0.023 0.000 1.374 154 C CB -0.686 27.052 27.740 -0.004 0.000 2.014 154 C HN 0.744 nan 8.230 nan 0.000 0.439 155 V N 8.840 128.702 119.914 -0.086 0.000 2.357 155 V HA 0.701 4.861 4.120 0.066 0.000 0.284 155 V C -1.197 174.722 176.094 -0.292 0.000 1.018 155 V CA -0.256 61.918 62.300 -0.210 0.000 0.841 155 V CB 1.109 32.840 31.823 -0.154 0.000 0.991 155 V HN 0.788 nan 8.190 nan 0.000 0.437 156 L N 4.672 125.547 121.223 -0.580 0.000 2.304 156 L HA 0.691 5.070 4.340 0.066 0.000 0.268 156 L C 0.540 177.132 176.870 -0.464 0.000 1.010 156 L CA -0.330 54.208 54.840 -0.504 0.000 0.813 156 L CB 1.949 43.698 42.059 -0.517 0.000 1.315 156 L HN 0.643 nan 8.230 nan 0.000 0.445 157 T N 1.445 115.900 114.554 -0.165 0.000 2.771 157 T HA 0.243 4.633 4.350 0.066 0.000 0.281 157 T C 0.141 174.917 174.700 0.127 0.000 0.982 157 T CA -0.421 61.670 62.100 -0.016 0.000 0.978 157 T CB 0.577 69.442 68.868 -0.005 0.000 0.930 157 T HN 0.374 nan 8.240 nan 0.000 0.447 158 N N 2.286 121.107 118.700 0.202 0.000 2.420 158 N HA 0.067 4.847 4.740 0.066 0.000 0.262 158 N C 1.043 176.551 175.510 -0.003 0.000 1.144 158 N CA 0.265 53.369 53.050 0.090 0.000 0.952 158 N CB 1.156 39.538 38.487 -0.175 0.000 1.081 158 N HN 0.450 nan 8.380 nan 0.000 0.480 159 T N 2.622 117.177 114.554 0.002 0.000 2.942 159 T HA -0.122 4.268 4.350 0.066 0.000 0.265 159 T C 1.431 176.111 174.700 -0.034 0.000 1.062 159 T CA 1.066 63.163 62.100 -0.006 0.000 1.139 159 T CB 0.081 68.956 68.868 0.013 0.000 0.883 159 T HN 0.684 nan 8.240 nan 0.000 0.468 160 E N 1.414 121.572 120.200 -0.069 0.000 2.047 160 E HA -0.130 4.259 4.350 0.066 0.000 0.191 160 E C 2.225 178.773 176.600 -0.088 0.000 0.987 160 E CA 1.983 58.334 56.400 -0.080 0.000 0.799 160 E CB -0.272 29.364 29.700 -0.106 0.000 0.752 160 E HN 0.546 nan 8.360 nan 0.000 0.449 161 T N -4.147 110.326 114.554 -0.136 0.000 3.037 161 T HA 0.272 4.661 4.350 0.066 0.000 0.251 161 T C 1.538 176.209 174.700 -0.049 0.000 1.079 161 T CA 1.492 63.529 62.100 -0.104 0.000 1.067 161 T CB 0.057 68.826 68.868 -0.166 0.000 0.948 161 T HN 0.422 nan 8.240 nan 0.000 0.496 162 K N -0.800 119.575 120.400 -0.040 0.000 3.612 162 K HA -0.053 4.306 4.320 0.066 0.000 0.274 162 K C 0.987 177.596 176.600 0.015 0.000 1.123 162 K CA 1.701 57.984 56.287 -0.007 0.000 1.059 162 K CB -2.755 29.743 32.500 -0.003 0.000 1.330 162 K HN 1.684 nan 8.250 nan 0.000 0.477 163 V N 0.972 120.899 119.914 0.021 0.000 3.264 163 V HA 0.628 4.788 4.120 0.066 0.000 0.304 163 V C 0.735 176.883 176.094 0.090 0.000 1.086 163 V CA 0.105 62.441 62.300 0.060 0.000 1.090 163 V CB 0.597 32.470 31.823 0.083 0.000 1.112 163 V HN 0.512 nan 8.190 nan 0.000 0.472 164 K N 1.716 122.174 120.400 0.096 0.000 2.098 164 K HA 0.739 5.098 4.320 0.066 0.000 0.258 164 K C -1.008 175.727 176.600 0.226 0.000 0.973 164 K CA -0.083 56.253 56.287 0.082 0.000 0.898 164 K CB 1.555 34.038 32.500 -0.029 0.000 1.057 164 K HN 0.730 nan 8.250 nan 0.000 0.447 165 F N -1.675 118.336 119.950 0.102 0.000 2.603 165 F HA 0.673 5.240 4.527 0.067 0.000 0.317 165 F C -1.164 174.685 175.800 0.082 0.000 1.066 165 F CA -1.251 56.833 58.000 0.140 0.000 0.941 165 F CB 0.936 40.113 39.000 0.294 0.000 1.291 165 F HN 0.083 nan 8.300 nan 0.000 0.472 166 V N 3.076 123.115 119.914 0.209 0.000 2.604 166 V HA 0.508 4.667 4.120 0.066 0.000 0.305 166 V C -0.374 175.837 176.094 0.195 0.000 1.043 166 V CA -0.807 61.552 62.300 0.097 0.000 0.888 166 V CB 1.785 33.656 31.823 0.080 0.000 0.995 166 V HN 0.768 nan 8.190 nan 0.000 0.429 167 I N 3.971 124.627 120.570 0.144 0.000 2.382 167 I HA 0.443 4.653 4.170 0.066 0.000 0.286 167 I C -0.740 175.428 176.117 0.086 0.000 1.002 167 I CA -0.686 60.690 61.300 0.127 0.000 1.135 167 I CB 1.901 39.970 38.000 0.115 0.000 1.288 167 I HN 0.303 nan 8.210 nan 0.000 0.448 168 V N 5.333 125.297 119.914 0.082 0.000 2.334 168 V HA 0.532 4.692 4.120 0.066 0.000 0.281 168 V C -0.084 176.011 176.094 0.001 0.000 1.016 168 V CA -0.152 62.184 62.300 0.061 0.000 0.832 168 V CB 1.302 33.204 31.823 0.133 0.000 0.999 168 V HN 0.783 nan 8.190 nan 0.000 0.439 169 S N 4.541 120.208 115.700 -0.056 0.000 2.537 169 S HA 0.343 4.853 4.470 0.066 0.000 0.271 169 S C 0.340 174.908 174.600 -0.053 0.000 1.148 169 S CA -0.662 57.505 58.200 -0.055 0.000 0.868 169 S CB 1.308 64.417 63.200 -0.151 0.000 1.115 169 S HN 0.821 nan 8.310 nan 0.000 0.461 170 W N 4.441 125.697 121.300 -0.073 0.000 2.392 170 W HA -0.043 4.657 4.660 0.066 0.000 0.279 170 W C 0.853 177.337 176.519 -0.058 0.000 1.225 170 W CA 0.725 58.026 57.345 -0.073 0.000 1.233 170 W CB -0.628 28.802 29.460 -0.050 0.000 1.122 170 W HN 0.681 nan 8.180 nan 0.000 0.561 171 R N 0.869 120.908 120.500 -0.769 0.000 2.236 171 R HA -0.017 4.362 4.340 0.066 0.000 0.208 171 R C 1.688 177.788 176.300 -0.334 0.000 1.036 171 R CA 1.138 56.788 56.100 -0.749 0.000 1.001 171 R CB -0.464 29.342 30.300 -0.824 0.000 0.896 171 R HN 0.372 nan 8.270 nan 0.000 0.464 172 N N 0.049 118.609 118.700 -0.233 0.000 2.494 172 N HA -0.051 4.729 4.740 0.066 0.000 0.182 172 N C -0.410 175.037 175.510 -0.105 0.000 1.076 172 N CA -0.161 52.802 53.050 -0.145 0.000 0.908 172 N CB 0.173 38.587 38.487 -0.122 0.000 0.967 172 N HN -0.055 nan 8.380 nan 0.000 0.449 173 L N 2.450 123.618 121.223 -0.092 0.000 2.615 173 L HA 0.091 4.470 4.340 0.066 0.000 0.271 173 L C -1.928 174.916 176.870 -0.042 0.000 1.183 173 L CA -1.441 53.365 54.840 -0.057 0.000 0.933 173 L CB -0.302 41.755 42.059 -0.004 0.000 1.199 173 L HN -0.089 nan 8.230 nan 0.000 0.487 174 P HA 0.095 nan 4.420 nan 0.000 0.266 174 P C 0.601 177.904 177.300 0.004 0.000 1.195 174 P CA 0.053 63.143 63.100 -0.016 0.000 0.768 174 P CB 0.600 32.286 31.700 -0.023 0.000 0.838 175 S N 0.284 115.996 115.700 0.020 0.000 2.370 175 S HA -0.023 4.487 4.470 0.066 0.000 0.226 175 S C 0.788 175.417 174.600 0.048 0.000 1.033 175 S CA 0.941 59.163 58.200 0.036 0.000 1.011 175 S CB -0.097 63.129 63.200 0.044 0.000 0.852 175 S HN 0.326 nan 8.310 nan 0.000 0.457 176 V N 1.362 121.311 119.914 0.060 0.000 2.733 176 V HA 0.505 4.664 4.120 0.066 0.000 0.306 176 V C -0.537 175.609 176.094 0.087 0.000 1.084 176 V CA -0.902 61.455 62.300 0.094 0.000 0.905 176 V CB 2.131 34.046 31.823 0.154 0.000 1.010 176 V HN 0.332 nan 8.190 nan 0.000 0.424 177 S N 5.411 121.167 115.700 0.093 0.000 2.509 177 S HA 0.852 5.361 4.470 0.066 0.000 0.297 177 S C -0.872 173.832 174.600 0.174 0.000 1.118 177 S CA -0.591 57.662 58.200 0.088 0.000 1.074 177 S CB 1.381 64.612 63.200 0.051 0.000 1.038 177 S HN 0.550 nan 8.310 nan 0.000 0.498 178 I N 2.930 123.593 120.570 0.156 0.000 2.466 178 I HA 0.390 4.600 4.170 0.066 0.000 0.289 178 I C -0.547 175.679 176.117 0.182 0.000 1.026 178 I CA -0.632 60.784 61.300 0.194 0.000 1.078 178 I CB 1.911 39.990 38.000 0.132 0.000 1.249 178 I HN 0.658 nan 8.210 nan 0.000 0.429 179 N N 4.936 123.781 118.700 0.243 0.000 2.776 179 N HA 0.161 4.941 4.740 0.066 0.000 0.245 179 N C -1.376 174.272 175.510 0.230 0.000 1.121 179 N CA -0.344 52.848 53.050 0.236 0.000 0.852 179 N CB 1.460 40.123 38.487 0.292 0.000 1.142 179 N HN 0.534 nan 8.380 nan 0.000 0.514 180 D N 2.721 123.212 120.400 0.152 0.000 2.454 180 D HA 0.231 4.910 4.640 0.066 0.000 0.225 180 D C -1.431 174.916 176.300 0.077 0.000 1.081 180 D CA -2.108 51.962 54.000 0.116 0.000 0.864 180 D CB 1.647 42.498 40.800 0.085 0.000 1.040 180 D HN 0.217 nan 8.370 nan 0.000 0.517 181 P HA -0.136 nan 4.420 nan 0.000 0.222 181 P C 1.596 178.900 177.300 0.008 0.000 1.147 181 P CA 0.137 63.235 63.100 -0.002 0.000 0.790 181 P CB 0.592 32.245 31.700 -0.078 0.000 0.780 182 L N -1.233 120.004 121.223 0.023 0.000 2.265 182 L HA -0.111 4.269 4.340 0.066 0.000 0.215 182 L C 2.136 179.025 176.870 0.032 0.000 1.117 182 L CA 1.491 56.346 54.840 0.025 0.000 0.782 182 L CB -1.463 40.615 42.059 0.033 0.000 0.914 182 L HN -0.050 nan 8.230 nan 0.000 0.441 183 L N -1.810 119.438 121.223 0.043 0.000 2.558 183 L HA 0.078 4.458 4.340 0.066 0.000 0.225 183 L C 1.797 178.692 176.870 0.042 0.000 1.128 183 L CA 0.998 55.867 54.840 0.048 0.000 0.868 183 L CB -0.406 41.693 42.059 0.066 0.000 1.006 183 L HN 0.263 nan 8.230 nan 0.000 0.454 184 M N -2.272 117.348 119.600 0.033 0.000 2.333 184 M HA 0.125 4.645 4.480 0.066 0.000 0.257 184 M C 1.810 178.121 176.300 0.018 0.000 1.078 184 M CA 0.299 55.616 55.300 0.029 0.000 1.005 184 M CB 0.428 33.044 32.600 0.027 0.000 1.444 184 M HN 0.071 nan 8.290 nan 0.000 0.496 185 I N 0.818 121.396 120.570 0.013 0.000 2.208 185 I HA -0.200 4.009 4.170 0.066 0.000 0.245 185 I C 2.356 178.479 176.117 0.010 0.000 1.097 185 I CA 1.518 62.823 61.300 0.008 0.000 1.363 185 I CB -0.535 37.469 38.000 0.006 0.000 1.051 185 I HN 0.394 nan 8.210 nan 0.000 0.413 186 G N 1.070 109.877 108.800 0.012 0.000 2.708 186 G HA2 -0.129 3.871 3.960 0.066 0.000 0.210 186 G HA3 -0.129 3.871 3.960 0.066 0.000 0.210 186 G C 0.623 175.530 174.900 0.011 0.000 1.141 186 G CA -0.117 44.990 45.100 0.011 0.000 0.788 186 G HN 0.323 nan 8.290 nan 0.000 0.531 187 K N 1.658 122.066 120.400 0.014 0.000 2.416 187 K HA 0.182 4.541 4.320 0.066 0.000 0.283 187 K C -2.378 174.229 176.600 0.011 0.000 1.037 187 K CA -1.280 55.016 56.287 0.015 0.000 0.995 187 K CB 0.610 33.122 32.500 0.020 0.000 0.938 187 K HN 0.040 nan 8.250 nan 0.000 0.475 188 P HA -0.066 nan 4.420 nan 0.000 0.269 188 P C 0.404 177.709 177.300 0.007 0.000 1.215 188 P CA 0.025 63.129 63.100 0.008 0.000 0.780 188 P CB 0.731 32.435 31.700 0.007 0.000 0.898 189 A N 3.032 125.855 122.820 0.005 0.000 1.903 189 A HA -0.278 4.081 4.320 0.066 0.000 0.219 189 A C 2.154 179.740 177.584 0.002 0.000 1.191 189 A CA 2.649 54.688 52.037 0.003 0.000 0.638 189 A CB -1.782 17.219 19.000 0.001 0.000 0.823 189 A HN 0.580 nan 8.150 nan 0.000 0.451 190 A N -0.896 121.925 122.820 0.002 0.000 1.933 190 A HA -0.025 4.335 4.320 0.066 0.000 0.218 190 A C 2.183 179.770 177.584 0.004 0.000 1.175 190 A CA 1.510 53.547 52.037 0.001 0.000 0.628 190 A CB -0.475 18.525 19.000 0.001 0.000 0.814 190 A HN 0.539 nan 8.150 nan 0.000 0.444 191 L N 0.121 121.350 121.223 0.010 0.000 2.072 191 L HA -0.121 4.258 4.340 0.066 0.000 0.205 191 L C 2.846 179.727 176.870 0.018 0.000 1.079 191 L CA 2.546 57.396 54.840 0.017 0.000 0.752 191 L CB -0.930 41.141 42.059 0.020 0.000 0.906 191 L HN 0.618 nan 8.230 nan 0.000 0.436 192 T N -1.874 112.688 114.554 0.014 0.000 2.915 192 T HA -0.081 4.309 4.350 0.066 0.000 0.269 192 T C 1.840 176.544 174.700 0.007 0.000 1.071 192 T CA 1.124 63.233 62.100 0.014 0.000 1.132 192 T CB -0.161 68.714 68.868 0.012 0.000 0.878 192 T HN 0.383 nan 8.240 nan 0.000 0.479 193 A N 1.363 124.184 122.820 0.001 0.000 1.873 193 A HA 0.441 4.800 4.320 0.066 0.000 0.215 193 A C 2.828 180.403 177.584 -0.015 0.000 1.186 193 A CA 1.682 53.714 52.037 -0.009 0.000 0.616 193 A CB -1.382 17.611 19.000 -0.012 0.000 0.823 193 A HN 0.765 nan 8.150 nan 0.000 0.442 194 A N -0.257 122.557 122.820 -0.009 0.000 1.897 194 A HA -0.051 4.308 4.320 0.066 0.000 0.215 194 A C 2.428 180.006 177.584 -0.010 0.000 1.181 194 A CA 2.389 54.416 52.037 -0.016 0.000 0.620 194 A CB -1.340 17.659 19.000 -0.003 0.000 0.821 194 A HN 0.713 nan 8.150 nan 0.000 0.443 195 T N -2.639 111.925 114.554 0.017 0.000 2.867 195 T HA 0.038 4.428 4.350 0.066 0.000 0.268 195 T C 1.895 176.605 174.700 0.017 0.000 1.057 195 T CA 1.496 63.619 62.100 0.038 0.000 1.136 195 T CB -0.828 68.076 68.868 0.060 0.000 0.874 195 T HN 0.384 nan 8.240 nan 0.000 0.466 196 G N 1.548 110.351 108.800 0.004 0.000 2.418 196 G HA2 -0.108 3.892 3.960 0.066 0.000 0.217 196 G HA3 -0.108 3.892 3.960 0.066 0.000 0.217 196 G C 1.621 176.500 174.900 -0.034 0.000 1.158 196 G CA 0.886 45.983 45.100 -0.005 0.000 0.771 196 G HN 0.337 nan 8.290 nan 0.000 0.545 197 M N 0.749 120.317 119.600 -0.052 0.000 2.229 197 M HA 0.012 4.532 4.480 0.066 0.000 0.264 197 M C 1.988 178.204 176.300 -0.140 0.000 1.063 197 M CA 1.024 56.274 55.300 -0.083 0.000 1.114 197 M CB -0.785 31.765 32.600 -0.083 0.000 1.387 197 M HN 0.218 nan 8.290 nan 0.000 0.420 198 D N 0.596 120.901 120.400 -0.159 0.000 2.097 198 D HA -0.081 4.599 4.640 0.066 0.000 0.195 198 D C 1.914 177.927 176.300 -0.478 0.000 0.989 198 D CA 1.781 55.608 54.000 -0.289 0.000 0.827 198 D CB 0.127 40.859 40.800 -0.113 0.000 0.966 198 D HN 0.244 nan 8.370 nan 0.000 0.456 199 A N 0.578 123.276 122.820 -0.204 0.000 1.908 199 A HA -0.139 4.221 4.320 0.066 0.000 0.218 199 A C 2.474 180.037 177.584 -0.035 0.000 1.181 199 A CA 1.212 53.220 52.037 -0.049 0.000 0.627 199 A CB -1.000 18.037 19.000 0.062 0.000 0.818 199 A HN 0.425 nan 8.150 nan 0.000 0.445 200 L N -0.542 120.647 121.223 -0.057 0.000 2.042 200 L HA -0.180 4.199 4.340 0.066 0.000 0.210 200 L C 2.653 179.509 176.870 -0.023 0.000 1.076 200 L CA 2.221 57.042 54.840 -0.032 0.000 0.749 200 L CB -0.633 41.400 42.059 -0.042 0.000 0.893 200 L HN 0.429 nan 8.230 nan 0.000 0.432 201 T N -1.908 112.601 114.554 -0.075 0.000 2.788 201 T HA -0.214 4.176 4.350 0.066 0.000 0.268 201 T C 1.535 176.288 174.700 0.088 0.000 1.044 201 T CA 1.443 63.534 62.100 -0.015 0.000 1.139 201 T CB -0.463 68.359 68.868 -0.078 0.000 0.867 201 T HN 0.550 nan 8.240 nan 0.000 0.454 202 H N 0.795 119.898 119.070 0.055 0.000 2.352 202 H HA 0.036 4.631 4.556 0.065 0.000 0.299 202 H C 2.585 177.960 175.328 0.079 0.000 1.097 202 H CA 0.902 56.926 56.048 -0.040 0.000 1.311 202 H CB -0.076 29.659 29.762 -0.045 0.000 1.377 202 H HN 0.385 nan 8.280 nan 0.000 0.504 203 A N 0.761 123.698 122.820 0.195 0.000 1.897 203 A HA -0.119 4.241 4.320 0.066 0.000 0.215 203 A C 2.597 180.240 177.584 0.098 0.000 1.181 203 A CA 1.468 53.584 52.037 0.131 0.000 0.620 203 A CB -0.874 18.163 19.000 0.062 0.000 0.821 203 A HN 0.346 nan 8.150 nan 0.000 0.443 204 V N -1.035 118.920 119.914 0.068 0.000 2.379 204 V HA -0.180 3.980 4.120 0.066 0.000 0.245 204 V C 1.877 178.017 176.094 0.077 0.000 1.044 204 V CA 2.426 64.757 62.300 0.052 0.000 1.036 204 V CB -0.833 30.997 31.823 0.011 0.000 0.664 204 V HN 0.592 nan 8.190 nan 0.000 0.453 205 E N 1.118 121.377 120.200 0.099 0.000 2.077 205 E HA -0.141 4.249 4.350 0.066 0.000 0.193 205 E C 2.408 179.068 176.600 0.100 0.000 0.989 205 E CA 1.464 57.923 56.400 0.099 0.000 0.800 205 E CB -0.405 29.368 29.700 0.122 0.000 0.746 205 E HN 0.750 nan 8.360 nan 0.000 0.452 206 A N 0.841 123.748 122.820 0.145 0.000 1.930 206 A HA -0.200 4.159 4.320 0.066 0.000 0.217 206 A C 2.009 179.677 177.584 0.140 0.000 1.175 206 A CA 1.133 53.266 52.037 0.161 0.000 0.627 206 A CB -0.655 18.476 19.000 0.218 0.000 0.815 206 A HN 0.318 nan 8.150 nan 0.000 0.443 207 Y N 1.173 121.463 120.300 -0.016 0.000 2.181 207 Y HA -0.139 4.451 4.550 0.065 0.000 0.288 207 Y C 1.870 177.711 175.900 -0.099 0.000 1.146 207 Y CA 1.563 59.621 58.100 -0.070 0.000 1.164 207 Y CB -0.150 38.243 38.460 -0.111 0.000 0.982 207 Y HN 0.448 nan 8.280 nan 0.000 0.515 208 I N -1.940 118.547 120.570 -0.139 0.000 3.883 208 I HA 0.220 4.430 4.170 0.066 0.000 0.326 208 I C 1.000 177.050 176.117 -0.112 0.000 1.283 208 I CA 0.032 61.201 61.300 -0.219 0.000 1.161 208 I CB -0.355 37.516 38.000 -0.215 0.000 1.012 208 I HN 0.054 nan 8.210 nan 0.000 0.421 209 S N 1.617 117.285 115.700 -0.053 0.000 2.584 209 S HA 0.112 4.622 4.470 0.066 0.000 0.270 209 S C 1.268 175.850 174.600 -0.030 0.000 1.346 209 S CA -0.208 57.983 58.200 -0.015 0.000 1.018 209 S CB 0.895 64.124 63.200 0.047 0.000 0.899 209 S HN 0.389 nan 8.310 nan 0.000 0.542 210 K N 1.155 121.538 120.400 -0.028 0.000 2.103 210 K HA -0.097 4.262 4.320 0.066 0.000 0.207 210 K C 0.522 177.160 176.600 0.065 0.000 1.048 210 K CA 1.536 57.809 56.287 -0.022 0.000 0.930 210 K CB -0.215 32.234 32.500 -0.085 0.000 0.716 210 K HN 0.637 nan 8.250 nan 0.000 0.444 211 D N 0.419 120.886 120.400 0.111 0.000 2.325 211 D HA 0.078 4.758 4.640 0.066 0.000 0.225 211 D C 0.144 176.533 176.300 0.149 0.000 1.096 211 D CA 0.085 54.217 54.000 0.221 0.000 0.844 211 D CB 0.145 41.090 40.800 0.242 0.000 0.925 211 D HN 0.105 nan 8.370 nan 0.000 0.513 212 A N 1.748 124.587 122.820 0.031 0.000 2.407 212 A HA 0.378 4.737 4.320 0.066 0.000 0.248 212 A C 0.697 178.141 177.584 -0.234 0.000 1.082 212 A CA -0.260 51.728 52.037 -0.081 0.000 0.785 212 A CB 0.395 19.331 19.000 -0.106 0.000 1.020 212 A HN 0.323 nan 8.150 nan 0.000 0.489 213 N N 0.867 119.359 118.700 -0.346 0.000 2.853 213 N HA 0.368 5.148 4.740 0.066 0.000 0.258 213 N C -2.941 172.412 175.510 -0.261 0.000 1.444 213 N CA -1.642 51.125 53.050 -0.472 0.000 0.837 213 N CB 1.270 39.090 38.487 -1.111 0.000 1.489 213 N HN 0.102 nan 8.380 nan 0.000 0.529 214 P HA -0.019 nan 4.420 nan 0.000 0.222 214 P C 1.457 178.681 177.300 -0.127 0.000 1.147 214 P CA 0.534 63.563 63.100 -0.118 0.000 0.790 214 P CB 0.303 31.947 31.700 -0.093 0.000 0.780 215 V N -0.914 118.881 119.914 -0.199 0.000 2.323 215 V HA -0.196 3.963 4.120 0.066 0.000 0.244 215 V C 2.485 178.478 176.094 -0.168 0.000 1.041 215 V CA 2.362 64.516 62.300 -0.243 0.000 1.025 215 V CB -1.769 29.817 31.823 -0.394 0.000 0.656 215 V HN 0.144 nan 8.190 nan 0.000 0.451 216 T N -0.221 114.269 114.554 -0.106 0.000 2.684 216 T HA -0.227 4.163 4.350 0.066 0.000 0.267 216 T C 1.673 176.409 174.700 0.059 0.000 1.036 216 T CA 1.979 64.104 62.100 0.041 0.000 1.148 216 T CB -0.428 68.453 68.868 0.021 0.000 0.863 216 T HN 0.480 nan 8.240 nan 0.000 0.436 217 D N 0.874 121.303 120.400 0.048 0.000 2.182 217 D HA -0.032 4.647 4.640 0.066 0.000 0.201 217 D C 2.246 178.581 176.300 0.058 0.000 0.986 217 D CA 1.109 55.201 54.000 0.154 0.000 0.847 217 D CB -0.521 40.404 40.800 0.210 0.000 0.942 217 D HN 0.441 nan 8.370 nan 0.000 0.467 218 A N 1.111 123.934 122.820 0.006 0.000 1.873 218 A HA -0.170 4.189 4.320 0.066 0.000 0.218 218 A C 2.343 179.914 177.584 -0.021 0.000 1.193 218 A CA 2.722 54.746 52.037 -0.023 0.000 0.629 218 A CB -0.889 18.086 19.000 -0.043 0.000 0.826 218 A HN 0.266 nan 8.150 nan 0.000 0.447 219 A N -0.511 122.315 122.820 0.010 0.000 1.898 219 A HA 0.215 4.574 4.320 0.066 0.000 0.216 219 A C 2.538 180.126 177.584 0.006 0.000 1.181 219 A CA 2.096 54.146 52.037 0.022 0.000 0.620 219 A CB -1.084 17.958 19.000 0.071 0.000 0.819 219 A HN 1.126 nan 8.150 nan 0.000 0.442 220 A N -0.414 122.415 122.820 0.016 0.000 1.883 220 A HA -0.168 4.192 4.320 0.066 0.000 0.217 220 A C 2.277 179.762 177.584 -0.165 0.000 1.186 220 A CA 1.975 54.001 52.037 -0.018 0.000 0.624 220 A CB -0.588 18.451 19.000 0.067 0.000 0.822 220 A HN 0.534 nan 8.150 nan 0.000 0.444 221 M N -1.531 117.914 119.600 -0.257 0.000 2.065 221 M HA -0.238 4.281 4.480 0.066 0.000 0.259 221 M C 2.517 178.703 176.300 -0.190 0.000 1.069 221 M CA 2.234 57.332 55.300 -0.337 0.000 1.110 221 M CB -0.363 32.058 32.600 -0.297 0.000 1.328 221 M HN 0.565 nan 8.290 nan 0.000 0.405 222 Q N 0.353 120.082 119.800 -0.117 0.000 2.124 222 Q HA -0.121 4.259 4.340 0.066 0.000 0.202 222 Q C 1.901 177.863 176.000 -0.064 0.000 0.977 222 Q CA 2.116 57.871 55.803 -0.079 0.000 0.850 222 Q CB -0.234 28.475 28.738 -0.049 0.000 0.901 222 Q HN 0.494 nan 8.270 nan 0.000 0.429 223 A N 0.127 122.918 122.820 -0.047 0.000 1.902 223 A HA -0.163 4.197 4.320 0.066 0.000 0.217 223 A C 2.055 179.613 177.584 -0.043 0.000 1.181 223 A CA 1.550 53.576 52.037 -0.017 0.000 0.623 223 A CB -0.695 18.318 19.000 0.021 0.000 0.818 223 A HN 0.489 nan 8.150 nan 0.000 0.443 224 I N -1.162 119.357 120.570 -0.085 0.000 2.202 224 I HA -0.237 3.972 4.170 0.066 0.000 0.242 224 I C 2.666 178.726 176.117 -0.096 0.000 1.091 224 I CA 1.698 62.939 61.300 -0.098 0.000 1.368 224 I CB -0.289 37.617 38.000 -0.155 0.000 1.058 224 I HN 0.343 nan 8.210 nan 0.000 0.410 225 R N 1.163 121.596 120.500 -0.111 0.000 2.083 225 R HA -0.180 4.199 4.340 0.066 0.000 0.237 225 R C 2.320 178.548 176.300 -0.120 0.000 1.137 225 R CA 1.653 57.688 56.100 -0.109 0.000 0.951 225 R CB -0.288 29.946 30.300 -0.110 0.000 0.851 225 R HN 0.282 nan 8.270 nan 0.000 0.434 226 L N 0.110 121.264 121.223 -0.116 0.000 2.046 226 L HA -0.171 4.209 4.340 0.066 0.000 0.208 226 L C 2.442 179.251 176.870 -0.102 0.000 1.077 226 L CA 1.220 55.972 54.840 -0.146 0.000 0.747 226 L CB -0.332 41.685 42.059 -0.070 0.000 0.896 226 L HN 0.275 nan 8.230 nan 0.000 0.432 227 I N -0.088 120.447 120.570 -0.058 0.000 2.226 227 I HA -0.269 3.940 4.170 0.066 0.000 0.245 227 I C 2.704 178.792 176.117 -0.048 0.000 1.100 227 I CA 1.157 62.435 61.300 -0.038 0.000 1.374 227 I CB -0.386 37.598 38.000 -0.025 0.000 1.057 227 I HN 0.192 nan 8.210 nan 0.000 0.413 228 A N 0.497 123.280 122.820 -0.060 0.000 2.070 228 A HA -0.132 4.227 4.320 0.066 0.000 0.220 228 A C 2.218 179.765 177.584 -0.062 0.000 1.159 228 A CA 1.292 53.295 52.037 -0.057 0.000 0.656 228 A CB -0.431 18.534 19.000 -0.059 0.000 0.800 228 A HN 0.387 nan 8.150 nan 0.000 0.453 229 R N -1.217 119.231 120.500 -0.087 0.000 2.362 229 R HA 0.207 4.587 4.340 0.066 0.000 0.227 229 R C 0.420 176.677 176.300 -0.072 0.000 0.905 229 R CA 0.326 56.367 56.100 -0.097 0.000 1.067 229 R CB 0.222 30.424 30.300 -0.163 0.000 1.078 229 R HN 0.479 nan 8.270 nan 0.000 0.516 230 N N -0.775 117.897 118.700 -0.047 0.000 2.113 230 N HA -0.029 4.751 4.740 0.066 0.000 0.236 230 N C 1.100 176.615 175.510 0.009 0.000 1.263 230 N CA -0.004 53.047 53.050 0.002 0.000 0.831 230 N CB 0.386 38.899 38.487 0.043 0.000 1.259 230 N HN -0.020 nan 8.380 nan 0.000 0.469 231 L N 2.818 124.037 121.223 -0.006 0.000 1.989 231 L HA 0.005 4.385 4.340 0.066 0.000 0.211 231 L C 2.317 179.184 176.870 -0.004 0.000 1.071 231 L CA 1.782 56.619 54.840 -0.004 0.000 0.749 231 L CB -0.577 41.474 42.059 -0.013 0.000 0.890 231 L HN -0.001 nan 8.230 nan 0.000 0.431 232 R N -1.074 119.420 120.500 -0.009 0.000 2.119 232 R HA -0.252 4.128 4.340 0.066 0.000 0.246 232 R C 2.225 178.525 176.300 -0.000 0.000 1.146 232 R CA 2.119 58.215 56.100 -0.007 0.000 0.962 232 R CB -0.267 30.026 30.300 -0.010 0.000 0.863 232 R HN 0.483 nan 8.270 nan 0.000 0.442 233 Q N -0.610 119.193 119.800 0.005 0.000 2.083 233 Q HA -0.017 4.363 4.340 0.066 0.000 0.198 233 Q C 2.049 178.057 176.000 0.014 0.000 0.969 233 Q CA 1.580 57.391 55.803 0.013 0.000 0.838 233 Q CB -0.099 28.654 28.738 0.024 0.000 0.900 233 Q HN 0.366 nan 8.270 nan 0.000 0.436 234 A N 0.400 123.229 122.820 0.015 0.000 1.902 234 A HA -0.158 4.202 4.320 0.066 0.000 0.217 234 A C 2.266 179.854 177.584 0.007 0.000 1.181 234 A CA 1.754 53.798 52.037 0.012 0.000 0.623 234 A CB -1.081 17.926 19.000 0.012 0.000 0.818 234 A HN 0.352 nan 8.150 nan 0.000 0.443 235 V N -2.465 117.451 119.914 0.004 0.000 2.667 235 V HA 0.061 4.221 4.120 0.066 0.000 0.252 235 V C 2.371 178.466 176.094 0.002 0.000 1.065 235 V CA 1.862 64.163 62.300 0.001 0.000 1.083 235 V CB -0.986 30.835 31.823 -0.002 0.000 0.692 235 V HN 0.516 nan 8.190 nan 0.000 0.468 236 A N 0.146 122.967 122.820 0.002 0.000 1.929 236 A HA 0.281 4.641 4.320 0.066 0.000 0.216 236 A C 1.212 178.798 177.584 0.004 0.000 1.176 236 A CA 1.713 53.751 52.037 0.002 0.000 0.628 236 A CB -0.260 18.742 19.000 0.003 0.000 0.816 236 A HN 0.733 nan 8.150 nan 0.000 0.444 237 L N -1.537 119.689 121.223 0.005 0.000 2.568 237 L HA 0.572 4.952 4.340 0.066 0.000 0.262 237 L C 0.921 177.794 176.870 0.005 0.000 0.980 237 L CA 0.358 55.201 54.840 0.005 0.000 0.882 237 L CB 1.062 43.125 42.059 0.006 0.000 1.198 237 L HN 0.121 nan 8.230 nan 0.000 0.425 238 G N 1.043 109.845 108.800 0.004 0.000 2.470 238 G HA2 -0.196 3.804 3.960 0.066 0.000 0.220 238 G HA3 -0.196 3.804 3.960 0.066 0.000 0.220 238 G C 1.074 175.976 174.900 0.002 0.000 1.121 238 G CA 0.913 46.016 45.100 0.004 0.000 0.766 238 G HN 0.706 nan 8.290 nan 0.000 0.553 239 S N 0.052 115.754 115.700 0.002 0.000 2.603 239 S HA 0.061 4.571 4.470 0.066 0.000 0.220 239 S C 1.031 175.631 174.600 -0.000 0.000 0.967 239 S CA -0.359 57.842 58.200 0.001 0.000 0.920 239 S CB -0.107 63.095 63.200 0.002 0.000 0.773 239 S HN 0.227 nan 8.310 nan 0.000 0.529 240 N N 2.400 121.101 118.700 0.002 0.000 2.400 240 N HA 0.088 4.868 4.740 0.066 0.000 0.278 240 N C 0.757 176.263 175.510 -0.008 0.000 1.247 240 N CA -0.032 53.020 53.050 0.003 0.000 0.970 240 N CB 0.104 38.598 38.487 0.011 0.000 1.312 240 N HN 0.404 nan 8.380 nan 0.000 0.488 241 L N 3.087 124.301 121.223 -0.016 0.000 2.017 241 L HA -0.221 4.159 4.340 0.066 0.000 0.208 241 L C 2.274 179.101 176.870 -0.071 0.000 1.073 241 L CA 1.508 56.327 54.840 -0.036 0.000 0.745 241 L CB -0.122 41.919 42.059 -0.029 0.000 0.894 241 L HN 0.668 nan 8.230 nan 0.000 0.432 242 Q N -0.512 119.250 119.800 -0.063 0.000 2.061 242 Q HA -0.267 4.113 4.340 0.066 0.000 0.204 242 Q C 2.124 178.084 176.000 -0.066 0.000 0.984 242 Q CA 2.162 57.895 55.803 -0.118 0.000 0.846 242 Q CB -0.145 28.574 28.738 -0.032 0.000 0.902 242 Q HN 0.641 nan 8.270 nan 0.000 0.421 243 A N 0.387 123.232 122.820 0.041 0.000 1.933 243 A HA -0.198 4.161 4.320 0.066 0.000 0.218 243 A C 2.039 179.635 177.584 0.020 0.000 1.175 243 A CA 1.503 53.593 52.037 0.087 0.000 0.628 243 A CB -0.438 18.597 19.000 0.059 0.000 0.814 243 A HN 0.230 nan 8.150 nan 0.000 0.444 244 R N 0.057 120.535 120.500 -0.036 0.000 2.070 244 R HA -0.074 4.306 4.340 0.066 0.000 0.233 244 R C 2.066 178.263 176.300 -0.171 0.000 1.137 244 R CA 1.817 57.875 56.100 -0.070 0.000 0.945 244 R CB -0.693 29.574 30.300 -0.055 0.000 0.845 244 R HN 0.743 nan 8.270 nan 0.000 0.430 245 E N -1.170 118.865 120.200 -0.276 0.000 2.033 245 E HA -0.248 4.142 4.350 0.066 0.000 0.199 245 E C 1.861 177.970 176.600 -0.818 0.000 1.011 245 E CA 1.662 57.691 56.400 -0.618 0.000 0.815 245 E CB -0.280 29.078 29.700 -0.571 0.000 0.755 245 E HN 0.306 nan 8.360 nan 0.000 0.451 246 Y N -0.295 119.785 120.300 -0.367 0.000 2.274 246 Y HA -0.173 4.416 4.550 0.065 0.000 0.290 246 Y C 2.244 178.059 175.900 -0.142 0.000 1.145 246 Y CA 0.858 58.849 58.100 -0.181 0.000 1.203 246 Y CB -0.180 38.252 38.460 -0.046 0.000 0.984 246 Y HN 0.113 nan 8.280 nan 0.000 0.533 247 M N -0.970 118.645 119.600 0.024 0.000 2.175 247 M HA -0.091 4.429 4.480 0.066 0.000 0.264 247 M C 2.420 178.707 176.300 -0.022 0.000 1.063 247 M CA 1.416 56.720 55.300 0.008 0.000 1.119 247 M CB -1.508 31.095 32.600 0.005 0.000 1.377 247 M HN 0.241 nan 8.290 nan 0.000 0.415 248 A N -0.606 122.140 122.820 -0.124 0.000 1.873 248 A HA -0.175 4.184 4.320 0.066 0.000 0.215 248 A C 1.888 179.464 177.584 -0.012 0.000 1.186 248 A CA 1.366 53.346 52.037 -0.094 0.000 0.616 248 A CB -0.977 17.924 19.000 -0.165 0.000 0.823 248 A HN 0.434 nan 8.150 nan 0.000 0.442 249 Y N 0.007 120.293 120.300 -0.024 0.000 2.293 249 Y HA 0.011 4.601 4.550 0.066 0.000 0.291 249 Y C 2.874 178.732 175.900 -0.071 0.000 1.137 249 Y CA 0.052 58.072 58.100 -0.134 0.000 1.202 249 Y CB -1.287 37.101 38.460 -0.119 0.000 0.990 249 Y HN 0.322 nan 8.280 nan 0.000 0.537 250 A N -0.633 122.265 122.820 0.129 0.000 1.858 250 A HA -0.209 4.151 4.320 0.066 0.000 0.216 250 A C 2.608 180.245 177.584 0.088 0.000 1.190 250 A CA 2.072 54.160 52.037 0.085 0.000 0.617 250 A CB -1.231 17.805 19.000 0.060 0.000 0.827 250 A HN 0.380 nan 8.150 nan 0.000 0.443 251 S N -0.699 115.058 115.700 0.096 0.000 2.368 251 S HA -0.166 4.343 4.470 0.066 0.000 0.225 251 S C 1.984 176.671 174.600 0.145 0.000 1.030 251 S CA 1.577 59.862 58.200 0.141 0.000 0.999 251 S CB -0.548 62.734 63.200 0.137 0.000 0.844 251 S HN 0.541 nan 8.310 nan 0.000 0.459 252 L N 1.466 122.744 121.223 0.092 0.000 2.013 252 L HA -0.046 4.333 4.340 0.066 0.000 0.212 252 L C 2.184 179.073 176.870 0.031 0.000 1.073 252 L CA 1.855 56.724 54.840 0.048 0.000 0.753 252 L CB -0.563 41.489 42.059 -0.010 0.000 0.890 252 L HN 0.405 nan 8.230 nan 0.000 0.432 253 L N -0.698 120.541 121.223 0.028 0.000 2.056 253 L HA -0.151 4.229 4.340 0.066 0.000 0.207 253 L C 2.715 179.632 176.870 0.079 0.000 1.078 253 L CA 1.120 55.978 54.840 0.029 0.000 0.749 253 L CB -0.920 41.147 42.059 0.014 0.000 0.901 253 L HN 0.393 nan 8.230 nan 0.000 0.433 254 A N 0.276 123.175 122.820 0.132 0.000 1.978 254 A HA -0.147 4.213 4.320 0.066 0.000 0.220 254 A C 2.373 180.144 177.584 0.312 0.000 1.170 254 A CA 1.802 53.977 52.037 0.229 0.000 0.636 254 A CB -1.178 17.991 19.000 0.281 0.000 0.810 254 A HN 0.461 nan 8.150 nan 0.000 0.448 255 G N -0.648 108.276 108.800 0.208 0.000 2.414 255 G HA2 -0.185 3.815 3.960 0.066 0.000 0.215 255 G HA3 -0.185 3.815 3.960 0.066 0.000 0.215 255 G C 1.608 176.353 174.900 -0.258 0.000 1.188 255 G CA 1.062 46.152 45.100 -0.016 0.000 0.783 255 G HN 0.466 nan 8.290 nan 0.000 0.537 256 M N 0.900 120.426 119.600 -0.122 0.000 2.267 256 M HA -0.001 4.519 4.480 0.066 0.000 0.263 256 M C 2.859 179.105 176.300 -0.090 0.000 1.063 256 M CA 1.212 56.422 55.300 -0.151 0.000 1.090 256 M CB -0.145 32.439 32.600 -0.028 0.000 1.392 256 M HN 0.348 nan 8.290 nan 0.000 0.422 257 A N 0.660 123.489 122.820 0.014 0.000 1.835 257 A HA -0.113 4.247 4.320 0.066 0.000 0.213 257 A C 1.920 179.552 177.584 0.079 0.000 1.210 257 A CA 1.275 53.369 52.037 0.096 0.000 0.605 257 A CB -0.972 18.115 19.000 0.146 0.000 0.860 257 A HN 0.603 nan 8.150 nan 0.000 0.447 258 F N 0.811 120.773 119.950 0.020 0.000 2.259 258 F HA -0.061 4.507 4.527 0.068 0.000 0.298 258 F C 1.689 177.498 175.800 0.015 0.000 1.088 258 F CA 1.335 59.337 58.000 0.003 0.000 1.358 258 F CB -0.705 38.259 39.000 -0.059 0.000 1.040 258 F HN 0.302 nan 8.300 nan 0.000 0.505 259 N N 0.737 118.917 118.700 -0.866 0.000 2.322 259 N HA -0.253 4.526 4.740 0.066 0.000 0.189 259 N C 0.663 176.048 175.510 -0.208 0.000 1.012 259 N CA 1.747 54.448 53.050 -0.582 0.000 0.880 259 N CB -0.240 37.890 38.487 -0.596 0.000 0.967 259 N HN 0.601 nan 8.380 nan 0.000 0.439 260 N N -1.091 117.539 118.700 -0.116 0.000 2.474 260 N HA 0.178 4.957 4.740 0.066 0.000 0.224 260 N C 1.089 176.666 175.510 0.111 0.000 1.092 260 N CA 0.237 53.287 53.050 0.000 0.000 0.844 260 N CB 0.250 38.729 38.487 -0.013 0.000 1.381 260 N HN 0.086 nan 8.380 nan 0.000 0.458 261 A N 0.397 123.289 122.820 0.120 0.000 2.195 261 A HA 0.219 4.579 4.320 0.066 0.000 0.210 261 A C 0.075 177.762 177.584 0.172 0.000 1.165 261 A CA 0.017 52.138 52.037 0.138 0.000 0.806 261 A CB -0.101 18.965 19.000 0.110 0.000 0.847 261 A HN 0.224 nan 8.150 nan 0.000 0.482 262 N N -2.041 116.786 118.700 0.212 0.000 6.841 262 N HA -0.151 4.629 4.740 0.066 0.000 0.420 262 N C -0.392 175.243 175.510 0.207 0.000 0.944 262 N CA 1.280 54.477 53.050 0.245 0.000 1.444 262 N CB -0.815 37.807 38.487 0.226 0.000 0.807 262 N HN 0.264 nan 8.380 nan 0.000 0.332 263 L N -0.844 120.468 121.223 0.148 0.000 2.755 263 L HA 0.875 5.255 4.340 0.066 0.000 0.243 263 L C 1.529 178.470 176.870 0.119 0.000 1.579 263 L CA -0.018 54.867 54.840 0.075 0.000 1.669 263 L CB 0.738 42.728 42.059 -0.114 0.000 2.294 263 L HN 0.851 nan 8.230 nan 0.000 0.588 264 G N -2.518 106.371 108.800 0.149 0.000 2.772 264 G HA2 0.203 4.203 3.960 0.066 0.000 0.284 264 G HA3 0.203 4.203 3.960 0.066 0.000 0.284 264 G C -0.560 174.519 174.900 0.297 0.000 1.217 264 G CA -0.250 44.961 45.100 0.185 0.000 0.831 264 G HN 0.219 nan 8.290 nan 0.000 0.523 265 Y N 0.299 120.637 120.300 0.062 0.000 2.274 265 Y HA -0.068 4.522 4.550 0.068 0.000 0.290 265 Y C 3.135 179.004 175.900 -0.052 0.000 1.145 265 Y CA 1.054 59.155 58.100 0.001 0.000 1.203 265 Y CB -0.893 37.550 38.460 -0.028 0.000 0.984 265 Y HN 0.081 nan 8.280 nan 0.000 0.533 266 V N -0.555 119.438 119.914 0.131 0.000 2.255 266 V HA -0.338 3.822 4.120 0.066 0.000 0.247 266 V C 2.075 178.089 176.094 -0.133 0.000 1.051 266 V CA 2.430 64.719 62.300 -0.019 0.000 1.018 266 V CB -0.845 30.970 31.823 -0.014 0.000 0.641 266 V HN 0.333 nan 8.190 nan 0.000 0.445 267 H N 0.094 119.096 119.070 -0.112 0.000 2.389 267 H HA 0.057 4.653 4.556 0.068 0.000 0.299 267 H C 2.255 177.377 175.328 -0.344 0.000 1.081 267 H CA 1.489 57.372 56.048 -0.275 0.000 1.345 267 H CB -0.456 29.204 29.762 -0.171 0.000 1.393 267 H HN 0.428 nan 8.280 nan 0.000 0.520 268 A N 0.295 123.126 122.820 0.018 0.000 1.940 268 A HA -0.208 4.152 4.320 0.066 0.000 0.219 268 A C 2.189 179.768 177.584 -0.009 0.000 1.176 268 A CA 1.899 53.960 52.037 0.040 0.000 0.631 268 A CB -0.452 18.565 19.000 0.028 0.000 0.814 268 A HN 0.356 nan 8.150 nan 0.000 0.446 269 M N -1.263 118.291 119.600 -0.078 0.000 2.357 269 M HA 0.094 4.613 4.480 0.066 0.000 0.266 269 M C 2.470 178.820 176.300 0.084 0.000 1.095 269 M CA 0.875 56.165 55.300 -0.017 0.000 1.156 269 M CB -0.158 32.246 32.600 -0.326 0.000 1.365 269 M HN 0.407 nan 8.290 nan 0.000 0.447 270 A N 0.095 122.861 122.820 -0.089 0.000 1.940 270 A HA -0.211 4.148 4.320 0.066 0.000 0.219 270 A C 1.661 179.281 177.584 0.060 0.000 1.176 270 A CA 1.771 53.744 52.037 -0.106 0.000 0.631 270 A CB -1.329 17.431 19.000 -0.401 0.000 0.814 270 A HN 0.575 nan 8.150 nan 0.000 0.446 271 H N -0.963 118.184 119.070 0.127 0.000 2.456 271 H HA -0.098 4.494 4.556 0.061 0.000 0.296 271 H C 2.188 177.592 175.328 0.126 0.000 1.079 271 H CA 1.013 57.149 56.048 0.147 0.000 1.322 271 H CB 0.193 30.040 29.762 0.140 0.000 1.388 271 H HN 0.454 nan 8.280 nan 0.000 0.538 272 Q N 0.568 120.513 119.800 0.241 0.000 2.137 272 Q HA -0.038 4.342 4.340 0.066 0.000 0.198 272 Q C 2.474 178.576 176.000 0.171 0.000 0.960 272 Q CA 0.639 56.549 55.803 0.178 0.000 0.847 272 Q CB -0.267 28.573 28.738 0.170 0.000 0.915 272 Q HN 0.511 nan 8.270 nan 0.000 0.448 273 L N 0.061 121.427 121.223 0.238 0.000 2.046 273 L HA -0.107 4.273 4.340 0.066 0.000 0.208 273 L C 2.307 179.326 176.870 0.249 0.000 1.077 273 L CA 1.333 56.353 54.840 0.300 0.000 0.747 273 L CB -0.906 41.327 42.059 0.289 0.000 0.896 273 L HN 0.292 nan 8.230 nan 0.000 0.432 274 G N -0.399 108.528 108.800 0.211 0.000 2.422 274 G HA2 -0.176 3.824 3.960 0.066 0.000 0.218 274 G HA3 -0.176 3.824 3.960 0.066 0.000 0.218 274 G C 1.554 176.537 174.900 0.138 0.000 1.146 274 G CA 0.745 45.959 45.100 0.190 0.000 0.769 274 G HN 0.485 nan 8.290 nan 0.000 0.547 275 G N 0.683 109.557 108.800 0.124 0.000 2.434 275 G HA2 -0.109 3.890 3.960 0.066 0.000 0.214 275 G HA3 -0.109 3.890 3.960 0.066 0.000 0.214 275 G C 1.771 176.677 174.900 0.010 0.000 1.202 275 G CA 0.720 45.865 45.100 0.075 0.000 0.788 275 G HN 0.392 nan 8.290 nan 0.000 0.539 276 L N -1.247 119.932 121.223 -0.073 0.000 2.034 276 L HA 0.075 4.454 4.340 0.066 0.000 0.203 276 L C 2.448 179.127 176.870 -0.319 0.000 1.074 276 L CA 0.884 55.544 54.840 -0.300 0.000 0.748 276 L CB -0.176 41.507 42.059 -0.628 0.000 0.905 276 L HN 0.267 nan 8.230 nan 0.000 0.439 277 Y N -0.373 119.959 120.300 0.055 0.000 2.457 277 Y HA 0.003 4.565 4.550 0.020 0.000 0.263 277 Y C 0.640 176.568 175.900 0.046 0.000 1.164 277 Y CA -0.614 57.512 58.100 0.043 0.000 1.274 277 Y CB -0.612 37.875 38.460 0.046 0.000 1.097 277 Y HN 0.351 nan 8.280 nan 0.000 0.523 278 D N 0.098 120.588 120.400 0.150 0.000 2.755 278 D HA -0.308 4.372 4.640 0.066 0.000 0.227 278 D C -0.063 176.320 176.300 0.139 0.000 1.211 278 D CA 0.412 54.488 54.000 0.126 0.000 0.663 278 D CB -1.027 39.823 40.800 0.083 0.000 0.983 278 D HN 0.424 nan 8.370 nan 0.000 0.407 279 M N 0.325 120.028 119.600 0.172 0.000 2.245 279 M HA 0.212 4.732 4.480 0.066 0.000 0.344 279 M C -1.942 174.427 176.300 0.114 0.000 1.170 279 M CA -1.055 54.325 55.300 0.133 0.000 1.135 279 M CB 0.624 33.309 32.600 0.142 0.000 1.574 279 M HN -0.084 nan 8.290 nan 0.000 0.452 280 P HA -0.011 nan 4.420 nan 0.000 0.264 280 P C -0.319 177.042 177.300 0.100 0.000 1.193 280 P CA 0.313 63.469 63.100 0.092 0.000 0.763 280 P CB 0.412 32.148 31.700 0.060 0.000 0.810 281 H N 3.453 122.550 119.070 0.046 0.000 2.319 281 H HA -0.189 4.403 4.556 0.059 0.000 0.297 281 H C 2.087 177.397 175.328 -0.030 0.000 1.097 281 H CA 2.725 58.794 56.048 0.034 0.000 1.285 281 H CB -0.633 29.178 29.762 0.081 0.000 1.368 281 H HN 0.545 nan 8.280 nan 0.000 0.495 282 G N -0.276 108.512 108.800 -0.020 0.000 2.418 282 G HA2 -0.255 3.745 3.960 0.066 0.000 0.217 282 G HA3 -0.255 3.745 3.960 0.066 0.000 0.217 282 G C 1.892 176.711 174.900 -0.135 0.000 1.158 282 G CA 1.267 46.305 45.100 -0.104 0.000 0.771 282 G HN 0.498 nan 8.290 nan 0.000 0.545 283 V N 0.709 120.578 119.914 -0.075 0.000 2.591 283 V HA 0.209 4.369 4.120 0.066 0.000 0.249 283 V C 2.949 178.996 176.094 -0.079 0.000 1.053 283 V CA 2.039 64.300 62.300 -0.064 0.000 1.068 283 V CB -0.459 31.347 31.823 -0.028 0.000 0.689 283 V HN 0.413 nan 8.190 nan 0.000 0.462 284 A N 0.462 123.229 122.820 -0.087 0.000 1.902 284 A HA -0.265 4.095 4.320 0.066 0.000 0.217 284 A C 1.988 179.469 177.584 -0.171 0.000 1.181 284 A CA 2.393 54.381 52.037 -0.082 0.000 0.623 284 A CB -1.104 17.870 19.000 -0.044 0.000 0.818 284 A HN 0.739 nan 8.150 nan 0.000 0.443 285 N N -0.166 118.340 118.700 -0.323 0.000 2.084 285 N HA -0.072 4.707 4.740 0.066 0.000 0.190 285 N C 2.012 177.392 175.510 -0.216 0.000 1.030 285 N CA 1.186 54.007 53.050 -0.382 0.000 0.849 285 N CB -0.258 37.880 38.487 -0.582 0.000 1.012 285 N HN 0.483 nan 8.380 nan 0.000 0.423 286 A N 0.597 123.315 122.820 -0.170 0.000 1.877 286 A HA -0.117 4.242 4.320 0.066 0.000 0.216 286 A C 2.323 179.861 177.584 -0.077 0.000 1.186 286 A CA 1.251 53.221 52.037 -0.112 0.000 0.620 286 A CB -1.006 17.939 19.000 -0.093 0.000 0.822 286 A HN 0.226 nan 8.150 nan 0.000 0.443 287 V N -0.725 119.154 119.914 -0.059 0.000 2.490 287 V HA -0.153 4.007 4.120 0.066 0.000 0.250 287 V C 2.195 178.318 176.094 0.048 0.000 1.061 287 V CA 2.011 64.302 62.300 -0.014 0.000 1.064 287 V CB -0.380 31.437 31.823 -0.010 0.000 0.670 287 V HN 0.431 nan 8.190 nan 0.000 0.461 288 L N -0.976 120.248 121.223 0.001 0.000 2.209 288 L HA 0.097 4.477 4.340 0.066 0.000 0.207 288 L C 2.122 178.994 176.870 0.002 0.000 1.094 288 L CA 1.323 56.169 54.840 0.009 0.000 0.790 288 L CB -0.889 41.120 42.059 -0.083 0.000 0.932 288 L HN 0.260 nan 8.230 nan 0.000 0.447 289 L N 0.505 121.702 121.223 -0.043 0.000 1.991 289 L HA -0.259 4.120 4.340 0.066 0.000 0.221 289 L C -0.313 176.535 176.870 -0.035 0.000 1.079 289 L CA 2.211 57.030 54.840 -0.035 0.000 0.778 289 L CB -1.291 40.739 42.059 -0.049 0.000 0.893 289 L HN 0.250 nan 8.230 nan 0.000 0.437 290 P HA -0.099 nan 4.420 nan 0.000 0.221 290 P C 0.846 178.005 177.300 -0.235 0.000 1.150 290 P CA 1.478 64.455 63.100 -0.206 0.000 0.800 290 P CB -0.076 31.411 31.700 -0.354 0.000 0.787 291 H N -1.510 117.540 119.070 -0.034 0.000 2.403 291 H HA 0.007 4.603 4.556 0.066 0.000 0.298 291 H C 1.838 177.155 175.328 -0.018 0.000 1.059 291 H CA 0.715 56.740 56.048 -0.038 0.000 1.363 291 H CB -0.679 29.044 29.762 -0.065 0.000 1.410 291 H HN -0.156 nan 8.280 nan 0.000 0.528 292 V N 0.833 120.799 119.914 0.087 0.000 2.427 292 V HA -0.219 3.941 4.120 0.066 0.000 0.248 292 V C 2.536 178.719 176.094 0.147 0.000 1.051 292 V CA 1.512 63.873 62.300 0.102 0.000 1.048 292 V CB -0.821 31.042 31.823 0.066 0.000 0.666 292 V HN 0.562 nan 8.190 nan 0.000 0.456 293 A N 0.480 123.360 122.820 0.100 0.000 1.902 293 A HA -0.271 4.088 4.320 0.066 0.000 0.217 293 A C 2.386 179.873 177.584 -0.161 0.000 1.181 293 A CA 2.155 54.260 52.037 0.113 0.000 0.623 293 A CB -0.559 18.555 19.000 0.190 0.000 0.818 293 A HN 0.528 nan 8.150 nan 0.000 0.443 294 R N -1.956 118.473 120.500 -0.118 0.000 2.081 294 R HA -0.201 4.179 4.340 0.066 0.000 0.235 294 R C 2.061 178.298 176.300 -0.105 0.000 1.131 294 R CA 1.960 57.962 56.100 -0.162 0.000 0.960 294 R CB -0.593 29.664 30.300 -0.071 0.000 0.856 294 R HN 0.586 nan 8.270 nan 0.000 0.436 295 Y N 1.214 121.449 120.300 -0.108 0.000 2.224 295 Y HA -0.148 4.443 4.550 0.069 0.000 0.289 295 Y C 1.412 177.251 175.900 -0.102 0.000 1.146 295 Y CA 1.932 59.986 58.100 -0.076 0.000 1.182 295 Y CB -0.136 38.311 38.460 -0.023 0.000 0.983 295 Y HN 0.173 nan 8.280 nan 0.000 0.524 296 N N 0.427 119.074 118.700 -0.088 0.000 2.463 296 N HA -0.085 4.695 4.740 0.066 0.000 0.181 296 N C 1.834 177.236 175.510 -0.180 0.000 1.078 296 N CA 0.681 53.660 53.050 -0.117 0.000 0.902 296 N CB -0.380 38.188 38.487 0.135 0.000 0.970 296 N HN 0.466 nan 8.380 nan 0.000 0.451 297 L N 1.234 122.181 121.223 -0.461 0.000 2.021 297 L HA -0.200 4.180 4.340 0.066 0.000 0.215 297 L C 1.857 178.582 176.870 -0.242 0.000 1.074 297 L CA 1.435 55.890 54.840 -0.642 0.000 0.760 297 L CB -0.309 41.383 42.059 -0.612 0.000 0.889 297 L HN 0.198 nan 8.230 nan 0.000 0.433 298 I N -3.191 117.251 120.570 -0.214 0.000 2.916 298 I HA -0.075 4.135 4.170 0.066 0.000 0.267 298 I C 2.254 178.308 176.117 -0.104 0.000 1.263 298 I CA 1.159 62.371 61.300 -0.146 0.000 1.471 298 I CB -0.688 37.217 38.000 -0.160 0.000 1.089 298 I HN 0.142 nan 8.210 nan 0.000 0.468 299 A N 1.024 123.787 122.820 -0.095 0.000 2.067 299 A HA -0.013 4.346 4.320 0.066 0.000 0.217 299 A C 1.144 178.718 177.584 -0.017 0.000 1.156 299 A CA 1.060 53.057 52.037 -0.066 0.000 0.683 299 A CB -0.275 18.678 19.000 -0.078 0.000 0.808 299 A HN 0.569 nan 8.150 nan 0.000 0.455 300 N N -1.859 116.871 118.700 0.049 0.000 3.211 300 N HA 0.145 4.924 4.740 0.066 0.000 0.183 300 N C -2.821 172.797 175.510 0.179 0.000 1.447 300 N CA -0.708 52.383 53.050 0.069 0.000 0.840 300 N CB 0.654 39.150 38.487 0.015 0.000 1.611 300 N HN -0.145 nan 8.380 nan 0.000 0.610 301 P HA -0.046 nan 4.420 nan 0.000 0.218 301 P C 0.913 178.293 177.300 0.133 0.000 1.149 301 P CA 1.119 64.292 63.100 0.123 0.000 0.817 301 P CB 0.675 32.394 31.700 0.032 0.000 0.785 302 E N -0.002 120.240 120.200 0.070 0.000 2.085 302 E HA -0.183 4.207 4.350 0.066 0.000 0.194 302 E C 1.847 178.481 176.600 0.056 0.000 0.994 302 E CA 1.386 57.813 56.400 0.046 0.000 0.801 302 E CB -0.524 29.181 29.700 0.008 0.000 0.743 302 E HN 0.256 nan 8.360 nan 0.000 0.453 303 K N -0.829 119.579 120.400 0.014 0.000 2.228 303 K HA -0.016 4.344 4.320 0.066 0.000 0.202 303 K C 1.734 178.336 176.600 0.004 0.000 1.051 303 K CA 0.555 56.821 56.287 -0.035 0.000 0.960 303 K CB -0.042 32.236 32.500 -0.369 0.000 0.743 303 K HN 0.111 nan 8.250 nan 0.000 0.458 304 F N 1.020 121.003 119.950 0.056 0.000 2.206 304 F HA -0.109 4.457 4.527 0.065 0.000 0.298 304 F C 2.457 178.282 175.800 0.042 0.000 1.090 304 F CA 0.953 58.984 58.000 0.052 0.000 1.323 304 F CB -0.368 38.640 39.000 0.014 0.000 1.028 304 F HN -0.000 nan 8.300 nan 0.000 0.492 305 A N 0.166 123.105 122.820 0.198 0.000 1.908 305 A HA -0.230 4.130 4.320 0.066 0.000 0.218 305 A C 1.949 179.582 177.584 0.082 0.000 1.181 305 A CA 2.220 54.324 52.037 0.111 0.000 0.627 305 A CB -0.838 18.209 19.000 0.078 0.000 0.818 305 A HN 0.285 nan 8.150 nan 0.000 0.445 306 D N 0.021 120.477 120.400 0.094 0.000 2.097 306 D HA -0.132 4.547 4.640 0.066 0.000 0.195 306 D C 1.844 178.158 176.300 0.023 0.000 0.989 306 D CA 1.302 55.348 54.000 0.077 0.000 0.827 306 D CB -0.430 40.478 40.800 0.179 0.000 0.966 306 D HN 0.532 nan 8.370 nan 0.000 0.456 307 I N 1.209 121.798 120.570 0.031 0.000 2.264 307 I HA -0.274 3.935 4.170 0.066 0.000 0.248 307 I C 2.469 178.586 176.117 0.000 0.000 1.111 307 I CA 0.987 62.270 61.300 -0.029 0.000 1.382 307 I CB -0.189 37.792 38.000 -0.032 0.000 1.060 307 I HN -0.072 nan 8.210 nan 0.000 0.418 308 A N 0.245 123.092 122.820 0.044 0.000 1.883 308 A HA -0.293 4.067 4.320 0.066 0.000 0.217 308 A C 2.305 179.891 177.584 0.004 0.000 1.186 308 A CA 2.110 54.166 52.037 0.032 0.000 0.624 308 A CB -0.684 18.344 19.000 0.047 0.000 0.822 308 A HN 0.475 nan 8.150 nan 0.000 0.444 309 E N -0.895 119.305 120.200 0.001 0.000 2.110 309 E HA -0.163 4.226 4.350 0.066 0.000 0.193 309 E C 1.767 178.346 176.600 -0.034 0.000 0.988 309 E CA 0.885 57.277 56.400 -0.013 0.000 0.804 309 E CB -0.112 29.584 29.700 -0.007 0.000 0.745 309 E HN 0.368 nan 8.360 nan 0.000 0.458 310 L N 0.213 121.403 121.223 -0.054 0.000 2.131 310 L HA -0.116 4.264 4.340 0.066 0.000 0.210 310 L C 1.973 178.801 176.870 -0.071 0.000 1.092 310 L CA 1.606 56.396 54.840 -0.083 0.000 0.759 310 L CB -0.381 41.597 42.059 -0.135 0.000 0.903 310 L HN 0.295 nan 8.230 nan 0.000 0.435 311 M N -1.687 117.881 119.600 -0.052 0.000 2.530 311 M HA 0.227 4.747 4.480 0.066 0.000 0.231 311 M C 1.234 177.512 176.300 -0.036 0.000 1.180 311 M CA 0.570 55.843 55.300 -0.045 0.000 0.985 311 M CB 0.034 32.614 32.600 -0.033 0.000 1.623 311 M HN 0.357 nan 8.290 nan 0.000 0.475 312 G N 0.148 108.927 108.800 -0.035 0.000 2.176 312 G HA2 -0.177 3.822 3.960 0.066 0.000 0.253 312 G HA3 -0.177 3.822 3.960 0.066 0.000 0.253 312 G C -0.104 174.784 174.900 -0.020 0.000 0.979 312 G CA -0.278 44.804 45.100 -0.030 0.000 0.641 312 G HN 0.435 nan 8.290 nan 0.000 0.530 313 E N 0.558 120.749 120.200 -0.015 0.000 2.398 313 E HA 0.179 4.569 4.350 0.066 0.000 0.263 313 E C 0.324 176.921 176.600 -0.006 0.000 1.046 313 E CA -0.468 55.927 56.400 -0.008 0.000 0.908 313 E CB 0.599 30.298 29.700 -0.002 0.000 0.963 313 E HN 0.296 nan 8.360 nan 0.000 0.431 314 N N 2.780 121.478 118.700 -0.005 0.000 2.422 314 N HA 0.044 4.823 4.740 0.066 0.000 0.264 314 N C -0.018 175.492 175.510 -0.000 0.000 1.063 314 N CA -0.138 52.910 53.050 -0.004 0.000 0.959 314 N CB 0.391 38.876 38.487 -0.004 0.000 1.087 314 N HN 0.275 nan 8.380 nan 0.000 0.483 315 I N 2.464 123.035 120.570 0.001 0.000 4.227 315 I HA 0.009 4.219 4.170 0.066 0.000 0.334 315 I C 1.724 177.843 176.117 0.004 0.000 1.341 315 I CA 0.241 61.544 61.300 0.005 0.000 1.123 315 I CB -1.075 36.930 38.000 0.009 0.000 1.097 315 I HN 0.457 nan 8.210 nan 0.000 0.399 316 T N 1.568 116.123 114.554 0.001 0.000 2.531 316 T HA -0.251 4.139 4.350 0.066 0.000 0.261 316 T C 1.784 176.485 174.700 0.001 0.000 1.141 316 T CA 2.343 64.443 62.100 0.001 0.000 1.176 316 T CB -0.650 68.218 68.868 -0.001 0.000 0.863 316 T HN 0.492 nan 8.240 nan 0.000 0.424 317 G N 0.666 109.467 108.800 0.001 0.000 2.744 317 G HA2 0.298 4.297 3.960 0.066 0.000 0.211 317 G HA3 0.298 4.297 3.960 0.066 0.000 0.211 317 G C 0.405 175.306 174.900 0.001 0.000 1.143 317 G CA 0.016 45.116 45.100 0.000 0.000 0.788 317 G HN 0.403 nan 8.290 nan 0.000 0.534 318 L N 1.297 122.521 121.223 0.002 0.000 2.379 318 L HA 0.411 4.791 4.340 0.066 0.000 0.269 318 L C 0.969 177.841 176.870 0.003 0.000 1.084 318 L CA -0.890 53.951 54.840 0.002 0.000 0.802 318 L CB 1.561 43.622 42.059 0.004 0.000 1.175 318 L HN 0.097 nan 8.230 nan 0.000 0.448 319 S N -0.369 115.332 115.700 0.001 0.000 2.589 319 S HA 0.068 4.577 4.470 0.066 0.000 0.265 319 S C 1.032 175.635 174.600 0.005 0.000 1.342 319 S CA -0.282 57.919 58.200 0.001 0.000 1.005 319 S CB 1.075 64.273 63.200 -0.002 0.000 0.909 319 S HN 0.662 nan 8.310 nan 0.000 0.555 320 T N 2.003 116.561 114.554 0.007 0.000 2.684 320 T HA -0.107 4.283 4.350 0.066 0.000 0.267 320 T C 1.743 176.452 174.700 0.015 0.000 1.036 320 T CA 1.852 63.962 62.100 0.015 0.000 1.148 320 T CB -0.684 68.192 68.868 0.015 0.000 0.863 320 T HN 0.539 nan 8.240 nan 0.000 0.436 321 L N 0.854 122.077 121.223 0.001 0.000 2.012 321 L HA -0.137 4.243 4.340 0.066 0.000 0.210 321 L C 2.563 179.426 176.870 -0.013 0.000 1.073 321 L CA 1.302 56.134 54.840 -0.012 0.000 0.748 321 L CB -0.658 41.387 42.059 -0.022 0.000 0.891 321 L HN 0.135 nan 8.230 nan 0.000 0.431 322 D N 0.130 120.526 120.400 -0.007 0.000 2.144 322 D HA -0.143 4.537 4.640 0.066 0.000 0.199 322 D C 2.248 178.549 176.300 0.003 0.000 0.984 322 D CA 1.475 55.471 54.000 -0.006 0.000 0.834 322 D CB -0.062 40.736 40.800 -0.004 0.000 0.955 322 D HN 0.311 nan 8.370 nan 0.000 0.465 323 A N 0.933 123.761 122.820 0.012 0.000 1.902 323 A HA -0.069 4.291 4.320 0.066 0.000 0.217 323 A C 2.307 179.917 177.584 0.043 0.000 1.181 323 A CA 2.239 54.292 52.037 0.025 0.000 0.623 323 A CB -0.724 18.294 19.000 0.030 0.000 0.818 323 A HN 0.236 nan 8.150 nan 0.000 0.443 324 A N -0.694 122.155 122.820 0.049 0.000 1.902 324 A HA -0.154 4.206 4.320 0.066 0.000 0.217 324 A C 1.968 179.561 177.584 0.016 0.000 1.181 324 A CA 1.697 53.780 52.037 0.076 0.000 0.623 324 A CB -0.475 18.554 19.000 0.047 0.000 0.818 324 A HN 0.440 nan 8.150 nan 0.000 0.443 325 E N 0.355 120.542 120.200 -0.022 0.000 2.086 325 E HA -0.218 4.172 4.350 0.066 0.000 0.200 325 E C 1.912 178.504 176.600 -0.015 0.000 1.012 325 E CA 1.427 57.805 56.400 -0.037 0.000 0.812 325 E CB -0.310 29.371 29.700 -0.031 0.000 0.743 325 E HN 0.624 nan 8.360 nan 0.000 0.453 326 K N -0.034 120.369 120.400 0.004 0.000 2.211 326 K HA -0.116 4.244 4.320 0.066 0.000 0.204 326 K C 2.034 178.648 176.600 0.024 0.000 1.047 326 K CA 0.956 57.249 56.287 0.010 0.000 0.935 326 K CB -0.092 32.416 32.500 0.012 0.000 0.728 326 K HN 0.058 nan 8.250 nan 0.000 0.452 327 A N 1.467 124.322 122.820 0.058 0.000 1.930 327 A HA -0.134 4.226 4.320 0.066 0.000 0.217 327 A C 1.984 179.613 177.584 0.075 0.000 1.175 327 A CA 1.052 53.149 52.037 0.101 0.000 0.627 327 A CB -0.279 18.863 19.000 0.237 0.000 0.815 327 A HN 0.074 nan 8.150 nan 0.000 0.443 328 I N 0.141 120.729 120.570 0.030 0.000 2.202 328 I HA -0.196 4.014 4.170 0.066 0.000 0.242 328 I C 2.916 179.010 176.117 -0.039 0.000 1.091 328 I CA 1.401 62.687 61.300 -0.023 0.000 1.368 328 I CB -1.790 36.161 38.000 -0.081 0.000 1.058 328 I HN 0.336 nan 8.210 nan 0.000 0.410 329 A N 1.032 123.834 122.820 -0.031 0.000 1.933 329 A HA -0.099 4.261 4.320 0.066 0.000 0.218 329 A C 2.570 180.138 177.584 -0.027 0.000 1.175 329 A CA 2.039 54.056 52.037 -0.033 0.000 0.628 329 A CB -0.789 18.197 19.000 -0.023 0.000 0.814 329 A HN 0.420 nan 8.150 nan 0.000 0.444 330 A N -0.164 122.648 122.820 -0.013 0.000 1.933 330 A HA -0.057 4.303 4.320 0.066 0.000 0.218 330 A C 2.119 179.691 177.584 -0.020 0.000 1.175 330 A CA 1.458 53.487 52.037 -0.013 0.000 0.628 330 A CB -0.560 18.437 19.000 -0.004 0.000 0.814 330 A HN 0.497 nan 8.150 nan 0.000 0.444 331 I N -0.023 120.536 120.570 -0.018 0.000 2.142 331 I HA -0.248 3.962 4.170 0.066 0.000 0.240 331 I C 2.973 179.059 176.117 -0.052 0.000 1.078 331 I CA 1.949 63.232 61.300 -0.029 0.000 1.343 331 I CB -0.493 37.497 38.000 -0.017 0.000 1.046 331 I HN 0.558 nan 8.210 nan 0.000 0.405 332 T N -0.762 113.750 114.554 -0.070 0.000 2.821 332 T HA -0.215 4.175 4.350 0.066 0.000 0.267 332 T C 2.126 176.789 174.700 -0.061 0.000 1.046 332 T CA 0.920 62.968 62.100 -0.086 0.000 1.139 332 T CB -0.339 68.461 68.868 -0.113 0.000 0.871 332 T HN 0.222 nan 8.240 nan 0.000 0.454 333 R N 0.084 120.557 120.500 -0.046 0.000 2.081 333 R HA -0.035 4.345 4.340 0.066 0.000 0.235 333 R C 2.453 178.734 176.300 -0.033 0.000 1.131 333 R CA 1.557 57.636 56.100 -0.034 0.000 0.960 333 R CB -0.629 29.655 30.300 -0.027 0.000 0.856 333 R HN 0.489 nan 8.270 nan 0.000 0.436 334 L N 0.438 121.640 121.223 -0.035 0.000 2.056 334 L HA -0.094 4.286 4.340 0.066 0.000 0.207 334 L C 2.325 179.173 176.870 -0.036 0.000 1.078 334 L CA 2.108 56.928 54.840 -0.033 0.000 0.749 334 L CB -0.865 41.174 42.059 -0.033 0.000 0.901 334 L HN 0.045 nan 8.230 nan 0.000 0.433 335 S N -0.849 114.824 115.700 -0.046 0.000 2.359 335 S HA -0.240 4.270 4.470 0.066 0.000 0.224 335 S C 2.020 176.592 174.600 -0.046 0.000 1.035 335 S CA 1.937 60.107 58.200 -0.051 0.000 1.018 335 S CB -0.260 62.900 63.200 -0.066 0.000 0.876 335 S HN 0.544 nan 8.310 nan 0.000 0.448 336 M N 0.639 120.212 119.600 -0.045 0.000 2.132 336 M HA -0.065 4.454 4.480 0.066 0.000 0.263 336 M C 1.763 178.047 176.300 -0.027 0.000 1.065 336 M CA 1.420 56.698 55.300 -0.037 0.000 1.122 336 M CB -0.491 32.088 32.600 -0.035 0.000 1.365 336 M HN 0.197 nan 8.290 nan 0.000 0.411 337 D N 0.911 121.296 120.400 -0.025 0.000 2.149 337 D HA -0.126 4.554 4.640 0.066 0.000 0.198 337 D C 1.644 177.933 176.300 -0.017 0.000 0.990 337 D CA 1.231 55.220 54.000 -0.019 0.000 0.839 337 D CB -0.260 40.529 40.800 -0.019 0.000 0.948 337 D HN 0.565 nan 8.370 nan 0.000 0.460 338 I N -4.230 116.328 120.570 -0.021 0.000 3.883 338 I HA 0.340 4.550 4.170 0.066 0.000 0.326 338 I C 1.055 177.161 176.117 -0.018 0.000 1.283 338 I CA 0.345 61.634 61.300 -0.018 0.000 1.161 338 I CB 0.061 38.049 38.000 -0.019 0.000 1.012 338 I HN -0.016 nan 8.210 nan 0.000 0.421 339 G N 2.382 111.170 108.800 -0.021 0.000 2.182 339 G HA2 -0.184 3.816 3.960 0.066 0.000 0.248 339 G HA3 -0.184 3.816 3.960 0.066 0.000 0.248 339 G C 0.024 174.910 174.900 -0.024 0.000 1.042 339 G CA -0.160 44.928 45.100 -0.020 0.000 0.775 339 G HN 0.366 nan 8.290 nan 0.000 0.501 340 I N 1.709 122.260 120.570 -0.032 0.000 2.556 340 I HA 0.192 4.402 4.170 0.066 0.000 0.284 340 I C -1.258 174.832 176.117 -0.044 0.000 1.114 340 I CA -2.157 59.120 61.300 -0.038 0.000 1.418 340 I CB 0.322 38.294 38.000 -0.047 0.000 1.394 340 I HN 0.009 nan 8.210 nan 0.000 0.552 341 P HA 0.055 nan 4.420 nan 0.000 0.267 341 P C -0.121 177.132 177.300 -0.078 0.000 1.205 341 P CA -0.185 62.887 63.100 -0.046 0.000 0.765 341 P CB 0.860 32.539 31.700 -0.036 0.000 0.828 342 Q N 1.056 120.778 119.800 -0.131 0.000 2.402 342 Q HA 0.032 4.411 4.340 0.066 0.000 0.206 342 Q C 0.062 175.799 176.000 -0.438 0.000 0.919 342 Q CA 1.026 56.656 55.803 -0.289 0.000 0.923 342 Q CB 0.023 28.520 28.738 -0.401 0.000 1.048 342 Q HN 0.694 nan 8.270 nan 0.000 0.515 343 H N -0.601 118.444 119.070 -0.042 0.000 2.589 343 H HA 0.267 4.862 4.556 0.064 0.000 0.351 343 H C 0.780 176.012 175.328 -0.159 0.000 1.074 343 H CA -0.401 55.586 56.048 -0.102 0.000 1.203 343 H CB 1.758 31.429 29.762 -0.152 0.000 1.558 343 H HN -0.146 nan 8.280 nan 0.000 0.522 344 L N 1.493 122.693 121.223 -0.038 0.000 2.191 344 L HA -0.147 4.233 4.340 0.066 0.000 0.212 344 L C 2.682 179.387 176.870 -0.276 0.000 1.103 344 L CA 1.055 55.854 54.840 -0.067 0.000 0.769 344 L CB -0.203 41.951 42.059 0.158 0.000 0.908 344 L HN 0.632 nan 8.230 nan 0.000 0.438 345 R N 0.445 120.532 120.500 -0.690 0.000 2.133 345 R HA -0.223 4.156 4.340 0.066 0.000 0.247 345 R C 1.329 177.425 176.300 -0.340 0.000 1.151 345 R CA 2.043 57.651 56.100 -0.820 0.000 0.971 345 R CB -0.134 29.568 30.300 -0.996 0.000 0.866 345 R HN 0.389 nan 8.270 nan 0.000 0.447 346 D N -0.319 119.950 120.400 -0.219 0.000 2.349 346 D HA -0.028 4.652 4.640 0.066 0.000 0.215 346 D C 0.699 176.933 176.300 -0.110 0.000 1.016 346 D CA 0.289 54.213 54.000 -0.126 0.000 0.870 346 D CB 0.372 41.131 40.800 -0.069 0.000 0.917 346 D HN 0.182 nan 8.370 nan 0.000 0.524 347 L N -0.066 121.075 121.223 -0.138 0.000 2.685 347 L HA 0.251 4.631 4.340 0.066 0.000 0.233 347 L C 1.482 178.222 176.870 -0.218 0.000 1.173 347 L CA 0.282 55.038 54.840 -0.139 0.000 0.961 347 L CB -0.612 41.376 42.059 -0.119 0.000 1.217 347 L HN 0.076 nan 8.230 nan 0.000 0.478 348 G N -0.219 108.457 108.800 -0.207 0.000 2.143 348 G HA2 -0.254 3.745 3.960 0.066 0.000 0.248 348 G HA3 -0.254 3.745 3.960 0.066 0.000 0.248 348 G C 0.398 175.065 174.900 -0.388 0.000 0.991 348 G CA 0.333 45.306 45.100 -0.211 0.000 0.689 348 G HN 0.168 nan 8.290 nan 0.000 0.522 349 V N 0.606 120.247 119.914 -0.455 0.000 2.686 349 V HA 0.408 4.568 4.120 0.066 0.000 0.295 349 V C 0.780 176.901 176.094 0.045 0.000 1.055 349 V CA 0.112 62.127 62.300 -0.476 0.000 1.050 349 V CB 1.471 33.198 31.823 -0.160 0.000 0.984 349 V HN 0.321 nan 8.190 nan 0.000 0.482 350 K N 3.021 123.474 120.400 0.088 0.000 2.207 350 K HA 0.400 4.760 4.320 0.066 0.000 0.255 350 K C 0.611 176.905 176.600 -0.510 0.000 0.941 350 K CA -0.614 55.644 56.287 -0.049 0.000 0.825 350 K CB 2.283 34.777 32.500 -0.010 0.000 1.119 350 K HN 0.614 nan 8.250 nan 0.000 0.430 351 E N 0.230 119.995 120.200 -0.725 0.000 2.072 351 E HA -0.135 4.254 4.350 0.066 0.000 0.191 351 E C 0.960 176.970 176.600 -0.984 0.000 0.985 351 E CA 1.643 57.277 56.400 -1.275 0.000 0.801 351 E CB 0.097 29.303 29.700 -0.823 0.000 0.750 351 E HN 0.641 nan 8.360 nan 0.000 0.452 352 T N -0.743 113.516 114.554 -0.491 0.000 3.380 352 T HA 0.055 4.445 4.350 0.066 0.000 0.250 352 T C 0.359 174.932 174.700 -0.213 0.000 1.082 352 T CA 0.106 62.038 62.100 -0.279 0.000 0.968 352 T CB 0.092 68.861 68.868 -0.165 0.000 1.027 352 T HN -0.093 nan 8.240 nan 0.000 0.575 353 D N -0.094 120.127 120.400 -0.298 0.000 2.379 353 D HA 0.232 4.912 4.640 0.066 0.000 0.208 353 D C 0.955 177.241 176.300 -0.022 0.000 1.065 353 D CA -0.255 53.668 54.000 -0.128 0.000 0.848 353 D CB -0.051 40.700 40.800 -0.082 0.000 0.949 353 D HN 0.296 nan 8.370 nan 0.000 0.509 354 F N 1.056 120.924 119.950 -0.137 0.000 2.113 354 F HA 0.018 4.582 4.527 0.061 0.000 0.297 354 F C -0.463 175.303 175.800 -0.057 0.000 1.103 354 F CA 0.214 58.099 58.000 -0.191 0.000 1.248 354 F CB -2.071 36.867 39.000 -0.102 0.000 0.999 354 F HN 0.064 nan 8.300 nan 0.000 0.475 355 P HA -0.239 nan 4.420 nan 0.000 0.215 355 P C 1.698 179.071 177.300 0.122 0.000 1.157 355 P CA 1.586 64.762 63.100 0.128 0.000 0.874 355 P CB -0.352 31.404 31.700 0.094 0.000 0.790 356 Y N -0.578 119.726 120.300 0.007 0.000 2.224 356 Y HA -0.140 4.446 4.550 0.060 0.000 0.289 356 Y C 2.319 178.223 175.900 0.006 0.000 1.146 356 Y CA 1.604 59.701 58.100 -0.005 0.000 1.182 356 Y CB -0.753 37.685 38.460 -0.037 0.000 0.983 356 Y HN -0.178 nan 8.280 nan 0.000 0.524 357 M N -0.856 118.732 119.600 -0.020 0.000 2.200 357 M HA -0.138 4.382 4.480 0.066 0.000 0.265 357 M C 2.415 178.742 176.300 0.046 0.000 1.066 357 M CA 1.396 56.651 55.300 -0.076 0.000 1.127 357 M CB -0.331 32.130 32.600 -0.232 0.000 1.379 357 M HN 0.428 nan 8.290 nan 0.000 0.420 358 A N 0.139 123.029 122.820 0.116 0.000 1.877 358 A HA -0.222 4.138 4.320 0.066 0.000 0.216 358 A C 1.937 179.505 177.584 -0.026 0.000 1.186 358 A CA 1.942 54.042 52.037 0.105 0.000 0.620 358 A CB -0.822 18.241 19.000 0.105 0.000 0.822 358 A HN 0.567 nan 8.150 nan 0.000 0.443 359 E N -0.799 119.362 120.200 -0.064 0.000 2.049 359 E HA -0.245 4.145 4.350 0.066 0.000 0.198 359 E C 1.973 178.498 176.600 -0.125 0.000 1.007 359 E CA 1.781 58.125 56.400 -0.093 0.000 0.809 359 E CB -0.201 29.431 29.700 -0.112 0.000 0.749 359 E HN 0.471 nan 8.360 nan 0.000 0.450 360 M N 0.099 119.570 119.600 -0.215 0.000 2.229 360 M HA -0.064 4.456 4.480 0.066 0.000 0.264 360 M C 2.384 178.646 176.300 -0.064 0.000 1.063 360 M CA 1.274 56.468 55.300 -0.177 0.000 1.114 360 M CB -0.875 31.549 32.600 -0.293 0.000 1.387 360 M HN 0.247 nan 8.290 nan 0.000 0.420 361 A N 0.056 122.846 122.820 -0.050 0.000 1.930 361 A HA -0.084 4.276 4.320 0.066 0.000 0.217 361 A C 2.250 179.769 177.584 -0.108 0.000 1.175 361 A CA 0.981 52.986 52.037 -0.054 0.000 0.627 361 A CB -0.774 18.176 19.000 -0.083 0.000 0.815 361 A HN 0.435 nan 8.150 nan 0.000 0.443 362 L N -1.055 120.100 121.223 -0.113 0.000 2.201 362 L HA -0.133 4.246 4.340 0.066 0.000 0.212 362 L C 2.262 179.142 176.870 0.016 0.000 1.105 362 L CA 1.398 56.193 54.840 -0.075 0.000 0.775 362 L CB -0.231 41.799 42.059 -0.048 0.000 0.913 362 L HN 0.423 nan 8.230 nan 0.000 0.440 363 K N -0.648 119.760 120.400 0.014 0.000 2.314 363 K HA -0.038 4.322 4.320 0.066 0.000 0.198 363 K C 0.386 177.030 176.600 0.073 0.000 1.045 363 K CA -0.167 56.147 56.287 0.044 0.000 0.988 363 K CB 0.040 32.553 32.500 0.023 0.000 0.783 363 K HN 0.179 nan 8.250 nan 0.000 0.484 364 D N -0.150 120.298 120.400 0.080 0.000 2.478 364 D HA -0.059 4.621 4.640 0.066 0.000 0.234 364 D C 1.288 177.680 176.300 0.154 0.000 1.154 364 D CA 0.399 54.475 54.000 0.128 0.000 0.874 364 D CB 1.038 41.938 40.800 0.168 0.000 1.198 364 D HN 0.162 nan 8.370 nan 0.000 0.455 365 G N 2.634 111.524 108.800 0.151 0.000 2.442 365 G HA2 -0.319 3.681 3.960 0.066 0.000 0.219 365 G HA3 -0.319 3.681 3.960 0.066 0.000 0.219 365 G C 1.274 176.296 174.900 0.203 0.000 1.141 365 G CA 0.695 45.885 45.100 0.149 0.000 0.763 365 G HN 0.628 nan 8.290 nan 0.000 0.554 366 N N 0.717 119.546 118.700 0.215 0.000 2.396 366 N HA 0.125 4.905 4.740 0.066 0.000 0.180 366 N C 2.362 178.036 175.510 0.272 0.000 1.028 366 N CA 0.668 53.854 53.050 0.226 0.000 0.893 366 N CB -0.095 38.517 38.487 0.208 0.000 0.967 366 N HN 0.333 nan 8.380 nan 0.000 0.440 367 A N 0.624 123.617 122.820 0.288 0.000 1.978 367 A HA -0.185 4.174 4.320 0.066 0.000 0.220 367 A C 1.891 179.704 177.584 0.382 0.000 1.170 367 A CA 0.988 53.254 52.037 0.382 0.000 0.636 367 A CB -0.883 18.262 19.000 0.241 0.000 0.810 367 A HN 0.436 nan 8.150 nan 0.000 0.448 368 F N 2.027 122.089 119.950 0.186 0.000 2.171 368 F HA -0.184 4.381 4.527 0.065 0.000 0.300 368 F C 2.395 178.263 175.800 0.114 0.000 1.090 368 F CA 1.989 60.074 58.000 0.141 0.000 1.293 368 F CB -0.107 38.959 39.000 0.110 0.000 1.013 368 F HN 0.279 nan 8.300 nan 0.000 0.486 369 S N -0.951 114.807 115.700 0.096 0.000 2.575 369 S HA -0.005 4.505 4.470 0.066 0.000 0.215 369 S C 0.778 175.341 174.600 -0.063 0.000 0.966 369 S CA -0.400 57.793 58.200 -0.012 0.000 0.911 369 S CB -0.943 62.353 63.200 0.159 0.000 0.780 369 S HN 0.428 nan 8.310 nan 0.000 0.514 370 N N 3.514 122.173 118.700 -0.068 0.000 2.412 370 N HA 0.031 4.811 4.740 0.066 0.000 0.258 370 N C -1.628 173.750 175.510 -0.220 0.000 1.236 370 N CA -0.707 52.237 53.050 -0.177 0.000 0.882 370 N CB 1.100 39.310 38.487 -0.462 0.000 1.066 370 N HN 0.128 nan 8.380 nan 0.000 0.465 371 P HA -0.048 nan 4.420 nan 0.000 0.233 371 P C 0.006 177.201 177.300 -0.175 0.000 1.167 371 P CA 0.898 63.912 63.100 -0.144 0.000 0.770 371 P CB 0.349 31.996 31.700 -0.089 0.000 0.837 372 R N 0.619 120.971 120.500 -0.247 0.000 2.393 372 R HA 0.343 4.722 4.340 0.066 0.000 0.315 372 R C -0.380 175.793 176.300 -0.212 0.000 0.952 372 R CA -0.759 55.193 56.100 -0.246 0.000 0.842 372 R CB 1.084 31.169 30.300 -0.359 0.000 1.163 372 R HN -0.269 nan 8.270 nan 0.000 0.450 373 K N 2.705 123.051 120.400 -0.090 0.000 2.316 373 K HA 0.303 4.662 4.320 0.066 0.000 0.289 373 K C -0.352 176.340 176.600 0.154 0.000 1.070 373 K CA -0.127 56.177 56.287 0.029 0.000 0.928 373 K CB 1.132 33.640 32.500 0.012 0.000 1.039 373 K HN 0.767 nan 8.250 nan 0.000 0.480 374 G N 2.662 111.671 108.800 0.348 0.000 2.938 374 G HA2 0.349 4.349 3.960 0.066 0.000 0.258 374 G HA3 0.349 4.349 3.960 0.066 0.000 0.258 374 G C -0.998 174.038 174.900 0.226 0.000 1.356 374 G CA -0.828 44.503 45.100 0.385 0.000 1.052 374 G HN 0.854 nan 8.290 nan 0.000 0.550 375 N N -2.165 116.629 118.700 0.157 0.000 3.229 375 N HA 0.221 5.000 4.740 0.066 0.000 0.315 375 N C 0.270 175.794 175.510 0.024 0.000 1.520 375 N CA -0.637 52.461 53.050 0.080 0.000 0.769 375 N CB 1.894 40.425 38.487 0.073 0.000 1.766 375 N HN 0.406 nan 8.380 nan 0.000 0.618 376 E N 0.257 120.466 120.200 0.016 0.000 2.051 376 E HA -0.219 4.171 4.350 0.066 0.000 0.192 376 E C 1.449 178.056 176.600 0.012 0.000 0.991 376 E CA 1.720 58.123 56.400 0.004 0.000 0.799 376 E CB -0.087 29.624 29.700 0.018 0.000 0.748 376 E HN 0.450 nan 8.360 nan 0.000 0.449 377 Q N 0.924 120.739 119.800 0.026 0.000 2.030 377 Q HA -0.193 4.186 4.340 0.066 0.000 0.204 377 Q C 1.917 177.921 176.000 0.008 0.000 0.986 377 Q CA 1.627 57.447 55.803 0.029 0.000 0.843 377 Q CB -0.093 28.667 28.738 0.038 0.000 0.904 377 Q HN 0.310 nan 8.270 nan 0.000 0.420 378 E N -0.225 119.979 120.200 0.008 0.000 2.077 378 E HA -0.153 4.237 4.350 0.066 0.000 0.193 378 E C 1.990 178.473 176.600 -0.195 0.000 0.989 378 E CA 0.975 57.359 56.400 -0.026 0.000 0.800 378 E CB -0.153 29.607 29.700 0.100 0.000 0.746 378 E HN 0.341 nan 8.360 nan 0.000 0.452 379 I N 1.158 121.603 120.570 -0.210 0.000 2.179 379 I HA -0.280 3.929 4.170 0.066 0.000 0.242 379 I C 2.585 178.561 176.117 -0.236 0.000 1.088 379 I CA 0.944 62.044 61.300 -0.334 0.000 1.357 379 I CB -0.349 37.451 38.000 -0.333 0.000 1.051 379 I HN 0.089 nan 8.210 nan 0.000 0.409 380 A N 0.807 123.612 122.820 -0.025 0.000 1.917 380 A HA -0.261 4.099 4.320 0.066 0.000 0.219 380 A C 2.503 180.049 177.584 -0.063 0.000 1.182 380 A CA 2.145 54.234 52.037 0.087 0.000 0.633 380 A CB -0.900 18.172 19.000 0.120 0.000 0.819 380 A HN 0.472 nan 8.150 nan 0.000 0.448 381 A N -0.425 122.344 122.820 -0.085 0.000 2.015 381 A HA -0.018 4.342 4.320 0.066 0.000 0.219 381 A C 2.067 179.555 177.584 -0.161 0.000 1.163 381 A CA 1.407 53.392 52.037 -0.086 0.000 0.646 381 A CB -0.564 18.413 19.000 -0.038 0.000 0.806 381 A HN 0.533 nan 8.150 nan 0.000 0.448 382 I N -1.939 118.468 120.570 -0.271 0.000 2.202 382 I HA -0.200 4.009 4.170 0.066 0.000 0.242 382 I C 2.129 178.011 176.117 -0.391 0.000 1.091 382 I CA 1.077 62.177 61.300 -0.333 0.000 1.368 382 I CB -0.431 37.296 38.000 -0.455 0.000 1.058 382 I HN 0.251 nan 8.210 nan 0.000 0.410 383 F N 1.078 120.744 119.950 -0.473 0.000 2.120 383 F HA -0.250 4.319 4.527 0.069 0.000 0.300 383 F C 2.716 178.059 175.800 -0.761 0.000 1.095 383 F CA 1.615 59.155 58.000 -0.767 0.000 1.249 383 F CB -0.666 37.489 39.000 -1.408 0.000 0.995 383 F HN -0.061 nan 8.300 nan 0.000 0.480 384 R N 0.101 120.355 120.500 -0.411 0.000 2.092 384 R HA -0.141 4.238 4.340 0.066 0.000 0.231 384 R C 2.102 178.397 176.300 -0.008 0.000 1.119 384 R CA 1.279 57.323 56.100 -0.093 0.000 0.970 384 R CB -0.183 30.111 30.300 -0.011 0.000 0.864 384 R HN 0.346 nan 8.270 nan 0.000 0.440 385 Q N -1.062 118.660 119.800 -0.130 0.000 2.230 385 Q HA -0.022 4.357 4.340 0.066 0.000 0.202 385 Q C 1.618 177.331 176.000 -0.477 0.000 0.963 385 Q CA 1.277 56.964 55.803 -0.194 0.000 0.866 385 Q CB 0.217 28.855 28.738 -0.167 0.000 0.931 385 Q HN 0.373 nan 8.270 nan 0.000 0.452 386 A N -0.158 122.371 122.820 -0.485 0.000 2.238 386 A HA 0.068 4.428 4.320 0.066 0.000 0.210 386 A C 0.531 178.121 177.584 0.010 0.000 1.179 386 A CA -0.334 51.421 52.037 -0.471 0.000 0.827 386 A CB -0.119 18.722 19.000 -0.264 0.000 0.856 386 A HN 0.275 nan 8.150 nan 0.000 0.488 387 F N 0.000 119.951 119.950 0.001 0.000 2.286 387 F HA 0.000 4.563 4.527 0.061 0.000 0.279 387 F CA 0.000 58.093 58.000 0.154 0.000 1.383 387 F CB 0.000 39.142 39.000 0.237 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574