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 3hwk_1_H DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLPG 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.305 176.300 0.008 0.000 2.045 27 D CA 0.000 54.004 54.000 0.007 0.000 0.868 27 D CB 0.000 40.803 40.800 0.006 0.000 0.688 28 I N 3.081 123.654 120.570 0.006 0.000 2.312 28 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 28 I C 0.671 176.791 176.117 0.004 0.000 1.031 28 I CA -0.576 60.728 61.300 0.008 0.000 1.293 28 I CB 1.036 39.041 38.000 0.008 0.000 1.403 28 I HN -0.039 nan 8.210 nan 0.000 0.484 29 K N 6.340 126.744 120.400 0.006 0.000 2.518 29 K HA 0.194 4.514 4.320 -0.000 0.000 0.244 29 K C -0.046 176.554 176.600 -0.001 0.000 1.232 29 K CA -0.470 55.817 56.287 -0.000 0.000 1.189 29 K CB -0.195 32.304 32.500 -0.001 0.000 1.737 29 K HN 0.331 nan 8.250 nan 0.000 0.333 30 K N 0.312 120.711 120.400 -0.002 0.000 2.472 30 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 30 K C 1.007 177.602 176.600 -0.009 0.000 1.028 30 K CA 0.899 57.185 56.287 -0.002 0.000 1.045 30 K CB 0.321 32.819 32.500 -0.003 0.000 0.902 30 K HN 0.798 nan 8.250 nan 0.000 0.478 31 G N 3.296 112.092 108.800 -0.005 0.000 2.175 31 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 31 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 31 G C 0.513 175.389 174.900 -0.040 0.000 0.979 31 G CA 0.344 45.434 45.100 -0.017 0.000 0.663 31 G HN 0.745 nan 8.290 nan 0.000 0.533 32 L N -2.468 118.734 121.223 -0.035 0.000 3.839 32 L HA -0.224 4.115 4.340 -0.000 0.000 0.416 32 L C 1.534 178.361 176.870 -0.073 0.000 1.195 32 L CA 0.357 55.162 54.840 -0.060 0.000 0.946 32 L CB -1.889 40.105 42.059 -0.110 0.000 1.891 32 L HN 1.450 nan 8.230 nan 0.000 0.963 33 A N 0.405 123.193 122.820 -0.053 0.000 2.537 33 A HA 0.406 4.726 4.320 -0.000 0.000 0.260 33 A C 1.625 179.180 177.584 -0.049 0.000 1.082 33 A CA 0.960 52.965 52.037 -0.052 0.000 0.765 33 A CB -0.021 18.957 19.000 -0.037 0.000 1.019 33 A HN 1.407 nan 8.150 nan 0.000 0.507 34 G N 1.470 110.235 108.800 -0.058 0.000 2.168 34 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.263 34 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.263 34 G C 0.187 175.054 174.900 -0.055 0.000 0.977 34 G CA 0.233 45.301 45.100 -0.053 0.000 0.659 34 G HN 1.445 nan 8.290 nan 0.000 0.533 35 V N 0.995 120.870 119.914 -0.065 0.000 2.461 35 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 35 V C 0.852 176.901 176.094 -0.075 0.000 1.047 35 V CA -0.680 61.586 62.300 -0.058 0.000 0.955 35 V CB 1.796 33.590 31.823 -0.048 0.000 0.988 35 V HN 0.251 nan 8.190 nan 0.000 0.471 36 V N 6.080 125.959 119.914 -0.059 0.000 2.368 36 V HA 0.163 4.282 4.120 -0.000 0.000 0.266 36 V C 0.784 176.865 176.094 -0.021 0.000 1.045 36 V CA -0.033 62.225 62.300 -0.070 0.000 0.899 36 V CB 1.125 32.907 31.823 -0.068 0.000 1.006 36 V HN 0.733 nan 8.190 nan 0.000 0.470 37 V N 2.720 122.640 119.914 0.011 0.000 2.949 37 V HA 0.202 4.322 4.120 -0.000 0.000 0.245 37 V C 0.522 176.731 176.094 0.191 0.000 1.086 37 V CA 1.143 63.518 62.300 0.125 0.000 1.097 37 V CB 0.169 32.106 31.823 0.189 0.000 0.762 37 V HN 0.956 nan 8.190 nan 0.000 0.470 38 D N -2.451 118.058 120.400 0.182 0.000 2.779 38 D HA 0.255 4.895 4.640 -0.000 0.000 0.331 38 D C -1.004 175.337 176.300 0.068 0.000 1.331 38 D CA -0.180 53.945 54.000 0.208 0.000 0.866 38 D CB 2.155 43.214 40.800 0.432 0.000 1.409 38 D HN -0.045 nan 8.370 nan 0.000 0.486 39 T N -0.011 114.608 114.554 0.108 0.000 2.823 39 T HA 0.624 4.974 4.350 -0.000 0.000 0.279 39 T C -0.788 173.982 174.700 0.117 0.000 0.998 39 T CA -0.095 62.034 62.100 0.047 0.000 0.994 39 T CB 1.068 69.959 68.868 0.038 0.000 0.960 39 T HN 0.268 nan 8.240 nan 0.000 0.448 40 T N 1.890 116.482 114.554 0.063 0.000 2.906 40 T HA 0.699 5.049 4.350 -0.000 0.000 0.295 40 T C 0.329 175.063 174.700 0.056 0.000 1.075 40 T CA -0.073 62.102 62.100 0.125 0.000 1.005 40 T CB 1.295 70.313 68.868 0.250 0.000 1.136 40 T HN 0.596 nan 8.240 nan 0.000 0.498 41 A N 2.486 125.335 122.820 0.047 0.000 2.469 41 A HA 0.411 4.731 4.320 -0.000 0.000 0.245 41 A C 1.609 179.208 177.584 0.025 0.000 1.221 41 A CA -0.098 51.956 52.037 0.028 0.000 0.946 41 A CB -0.303 18.712 19.000 0.024 0.000 1.049 41 A HN 0.769 nan 8.150 nan 0.000 0.529 42 I N 0.196 120.773 120.570 0.012 0.000 2.296 42 I HA -0.011 4.159 4.170 -0.000 0.000 0.242 42 I C 1.226 177.389 176.117 0.077 0.000 1.087 42 I CA 1.350 62.644 61.300 -0.011 0.000 1.393 42 I CB 0.148 38.041 38.000 -0.179 0.000 1.093 42 I HN 0.402 nan 8.210 nan 0.000 0.421 43 S N 0.109 115.885 115.700 0.127 0.000 2.588 43 S HA 0.736 5.206 4.470 -0.000 0.000 0.275 43 S C -0.802 173.870 174.600 0.120 0.000 1.130 43 S CA -0.796 57.519 58.200 0.191 0.000 0.855 43 S CB 2.851 66.231 63.200 0.299 0.000 1.116 43 S HN 0.102 nan 8.310 nan 0.000 0.472 44 K N 0.799 121.262 120.400 0.105 0.000 2.557 44 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 44 K C -2.066 174.562 176.600 0.048 0.000 0.933 44 K CA -0.579 55.732 56.287 0.040 0.000 0.820 44 K CB 1.904 34.415 32.500 0.017 0.000 1.330 44 K HN 0.611 nan 8.250 nan 0.000 0.432 45 V N 4.552 124.475 119.914 0.015 0.000 2.356 45 V HA 0.222 4.342 4.120 -0.000 0.000 0.258 45 V C -0.124 175.993 176.094 0.037 0.000 1.065 45 V CA -0.846 61.483 62.300 0.048 0.000 0.935 45 V CB 1.034 32.870 31.823 0.022 0.000 1.061 45 V HN 0.582 nan 8.190 nan 0.000 0.484 46 V N 10.092 130.031 119.914 0.042 0.000 2.485 46 V HA 0.090 4.210 4.120 -0.000 0.000 0.287 46 V C -0.558 175.557 176.094 0.035 0.000 1.022 46 V CA -0.639 61.676 62.300 0.025 0.000 1.067 46 V CB 1.340 33.172 31.823 0.015 0.000 0.967 46 V HN 0.752 nan 8.190 nan 0.000 0.479 47 P HA -0.143 nan 4.420 nan 0.000 0.215 47 P C 1.502 178.818 177.300 0.028 0.000 1.157 47 P CA 1.725 64.845 63.100 0.033 0.000 0.859 47 P CB 0.231 31.943 31.700 0.020 0.000 0.786 48 Q N -0.251 119.558 119.800 0.015 0.000 2.443 48 Q HA -0.118 4.222 4.340 -0.000 0.000 0.213 48 Q C 1.779 177.784 176.000 0.008 0.000 0.982 48 Q CA 2.104 57.911 55.803 0.008 0.000 0.894 48 Q CB -1.630 27.109 28.738 0.002 0.000 0.947 48 Q HN 0.381 nan 8.270 nan 0.000 0.480 49 T N -1.676 112.887 114.554 0.015 0.000 3.186 49 T HA 0.197 4.547 4.350 -0.000 0.000 0.292 49 T C 0.326 175.040 174.700 0.023 0.000 0.915 49 T CA 0.602 62.710 62.100 0.013 0.000 0.902 49 T CB -0.168 68.703 68.868 0.005 0.000 1.192 49 T HN 0.637 nan 8.240 nan 0.000 0.563 50 N N 1.562 120.289 118.700 0.045 0.000 2.714 50 N HA -0.165 4.575 4.740 -0.000 0.000 0.252 50 N C -0.822 174.728 175.510 0.066 0.000 1.014 50 N CA 1.018 54.114 53.050 0.076 0.000 0.735 50 N CB -1.389 37.139 38.487 0.069 0.000 0.924 50 N HN 0.425 nan 8.380 nan 0.000 0.540 51 S N 0.429 116.165 115.700 0.059 0.000 2.596 51 S HA 0.529 4.999 4.470 -0.000 0.000 0.318 51 S C -0.431 174.203 174.600 0.057 0.000 1.097 51 S CA -0.960 57.263 58.200 0.037 0.000 1.080 51 S CB 0.631 63.836 63.200 0.008 0.000 0.991 51 S HN 0.419 nan 8.310 nan 0.000 0.471 52 L N 6.253 127.521 121.223 0.074 0.000 2.455 52 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 52 L C 0.267 177.126 176.870 -0.018 0.000 1.174 52 L CA 0.821 55.712 54.840 0.086 0.000 0.869 52 L CB 0.689 42.843 42.059 0.159 0.000 1.130 52 L HN 0.803 nan 8.230 nan 0.000 0.474 53 T N 1.952 116.524 114.554 0.030 0.000 2.829 53 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 53 T C -0.729 174.077 174.700 0.177 0.000 0.999 53 T CA -0.593 61.521 62.100 0.023 0.000 0.983 53 T CB 0.886 69.774 68.868 0.034 0.000 0.968 53 T HN 0.296 nan 8.240 nan 0.000 0.446 54 Y N 2.557 122.918 120.300 0.101 0.000 2.385 54 Y HA 0.481 5.030 4.550 -0.000 0.000 0.341 54 Y C 1.162 177.128 175.900 0.109 0.000 0.965 54 Y CA -1.535 56.621 58.100 0.095 0.000 1.180 54 Y CB 0.677 39.183 38.460 0.077 0.000 1.139 54 Y HN 0.698 nan 8.280 nan 0.000 0.502 55 R N 1.928 122.562 120.500 0.223 0.000 3.405 55 R HA -0.246 4.094 4.340 -0.000 0.000 0.258 55 R C 1.135 177.458 176.300 0.038 0.000 1.030 55 R CA 0.952 57.130 56.100 0.130 0.000 0.691 55 R CB -1.978 28.418 30.300 0.159 0.000 1.093 55 R HN 1.204 nan 8.270 nan 0.000 0.448 56 G N -1.805 106.992 108.800 -0.004 0.000 2.268 56 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.240 56 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.240 56 G C -0.100 174.669 174.900 -0.219 0.000 1.010 56 G CA 0.331 45.337 45.100 -0.158 0.000 0.618 56 G HN 0.350 nan 8.290 nan 0.000 0.516 57 Y N 1.898 122.214 120.300 0.028 0.000 2.313 57 Y HA 0.525 5.075 4.550 -0.000 0.000 0.332 57 Y C -1.946 173.924 175.900 -0.049 0.000 1.071 57 Y CA -2.377 55.720 58.100 -0.004 0.000 1.169 57 Y CB 1.167 39.628 38.460 0.002 0.000 1.192 57 Y HN -0.039 nan 8.280 nan 0.000 0.487 58 P HA -0.017 nan 4.420 nan 0.000 0.268 58 P C 0.693 177.934 177.300 -0.098 0.000 1.204 58 P CA 0.166 63.253 63.100 -0.021 0.000 0.768 58 P CB 0.964 32.659 31.700 -0.008 0.000 0.842 59 V N 3.382 123.157 119.914 -0.232 0.000 2.490 59 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 59 V C 2.107 178.088 176.094 -0.190 0.000 1.061 59 V CA 1.963 64.046 62.300 -0.361 0.000 1.064 59 V CB -1.138 30.369 31.823 -0.527 0.000 0.670 59 V HN 0.613 nan 8.190 nan 0.000 0.461 60 Q N -0.265 119.459 119.800 -0.127 0.000 2.079 60 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 60 Q C 1.911 177.871 176.000 -0.067 0.000 0.974 60 Q CA 1.792 57.541 55.803 -0.089 0.000 0.840 60 Q CB -0.330 28.367 28.738 -0.068 0.000 0.898 60 Q HN 0.562 nan 8.270 nan 0.000 0.430 61 D N 1.151 121.520 120.400 -0.052 0.000 2.078 61 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 61 D C 2.030 178.300 176.300 -0.050 0.000 0.990 61 D CA 0.992 54.971 54.000 -0.035 0.000 0.827 61 D CB -0.399 40.398 40.800 -0.005 0.000 0.975 61 D HN 0.147 nan 8.370 nan 0.000 0.451 62 L N 0.736 121.923 121.223 -0.061 0.000 2.051 62 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 62 L C 2.439 179.279 176.870 -0.049 0.000 1.076 62 L CA 1.548 56.348 54.840 -0.066 0.000 0.758 62 L CB -0.533 41.491 42.059 -0.058 0.000 0.890 62 L HN 0.009 nan 8.230 nan 0.000 0.433 63 A N -0.663 122.122 122.820 -0.057 0.000 2.066 63 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 63 A C 2.424 179.986 177.584 -0.037 0.000 1.157 63 A CA 1.359 53.369 52.037 -0.044 0.000 0.670 63 A CB -0.438 18.521 19.000 -0.068 0.000 0.804 63 A HN 0.409 nan 8.150 nan 0.000 0.453 64 A N -0.779 122.017 122.820 -0.041 0.000 1.984 64 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 64 A C 2.108 179.676 177.584 -0.027 0.000 1.173 64 A CA 0.988 53.005 52.037 -0.032 0.000 0.673 64 A CB -0.075 18.905 19.000 -0.034 0.000 0.830 64 A HN 0.441 nan 8.150 nan 0.000 0.453 65 R N -2.455 118.025 120.500 -0.034 0.000 2.446 65 R HA 0.271 4.610 4.340 -0.000 0.000 0.254 65 R C -0.652 175.623 176.300 -0.043 0.000 0.918 65 R CA -0.088 55.990 56.100 -0.037 0.000 1.069 65 R CB 0.541 30.814 30.300 -0.045 0.000 1.194 65 R HN 0.432 nan 8.270 nan 0.000 0.534 66 C N 0.565 119.841 119.300 -0.040 0.000 2.595 66 C HA 0.520 4.980 4.460 -0.000 0.000 0.338 66 C C 0.587 175.574 174.990 -0.005 0.000 1.219 66 C CA -0.793 58.197 59.018 -0.047 0.000 1.811 66 C CB 1.876 29.569 27.740 -0.078 0.000 2.313 66 C HN 0.430 nan 8.230 nan 0.000 0.499 67 S N 0.544 116.241 115.700 -0.004 0.000 2.646 67 S HA 0.407 4.877 4.470 -0.000 0.000 0.276 67 S C 0.559 175.195 174.600 0.061 0.000 1.222 67 S CA -0.320 57.914 58.200 0.056 0.000 1.014 67 S CB 0.367 63.604 63.200 0.063 0.000 0.991 67 S HN 0.674 nan 8.310 nan 0.000 0.533 68 F N 1.719 121.639 119.950 -0.050 0.000 2.161 68 F HA -0.053 4.473 4.527 -0.000 0.000 0.300 68 F C 2.008 177.718 175.800 -0.150 0.000 1.089 68 F CA 1.925 59.834 58.000 -0.152 0.000 1.282 68 F CB -0.744 38.086 39.000 -0.285 0.000 1.010 68 F HN 0.754 nan 8.300 nan 0.000 0.485 69 E N 0.159 120.316 120.200 -0.071 0.000 2.070 69 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 69 E C 2.227 178.673 176.600 -0.257 0.000 1.004 69 E CA 1.982 58.368 56.400 -0.023 0.000 0.805 69 E CB -0.442 29.387 29.700 0.214 0.000 0.744 69 E HN 0.556 nan 8.360 nan 0.000 0.451 70 Q N -0.135 119.529 119.800 -0.227 0.000 2.061 70 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 70 Q C 2.287 178.121 176.000 -0.276 0.000 0.984 70 Q CA 1.573 57.203 55.803 -0.288 0.000 0.846 70 Q CB -0.064 28.544 28.738 -0.217 0.000 0.902 70 Q HN 0.179 nan 8.270 nan 0.000 0.421 71 V N 0.713 120.467 119.914 -0.267 0.000 2.427 71 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 71 V C 2.218 178.037 176.094 -0.457 0.000 1.051 71 V CA 1.655 63.807 62.300 -0.247 0.000 1.048 71 V CB -0.981 30.773 31.823 -0.115 0.000 0.666 71 V HN 0.392 nan 8.190 nan 0.000 0.456 72 A N -0.249 122.130 122.820 -0.735 0.000 1.883 72 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 72 A C 2.151 179.286 177.584 -0.749 0.000 1.186 72 A CA 2.119 53.562 52.037 -0.989 0.000 0.624 72 A CB -0.805 17.589 19.000 -1.009 0.000 0.822 72 A HN 0.521 nan 8.150 nan 0.000 0.444 73 F N 0.099 119.618 119.950 -0.719 0.000 2.095 73 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 73 F C 1.985 177.608 175.800 -0.295 0.000 1.104 73 F CA 1.932 59.572 58.000 -0.599 0.000 1.232 73 F CB -0.171 38.258 39.000 -0.952 0.000 0.987 73 F HN 0.250 nan 8.300 nan 0.000 0.475 74 L N 0.611 121.851 121.223 0.028 0.000 2.017 74 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 74 L C 2.097 178.945 176.870 -0.038 0.000 1.073 74 L CA 1.825 56.700 54.840 0.058 0.000 0.745 74 L CB -1.001 41.069 42.059 0.019 0.000 0.894 74 L HN 0.254 nan 8.230 nan 0.000 0.432 75 L N -1.771 119.327 121.223 -0.209 0.000 2.043 75 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 75 L C 2.461 179.258 176.870 -0.121 0.000 1.075 75 L CA 1.454 56.139 54.840 -0.258 0.000 0.752 75 L CB -0.732 41.025 42.059 -0.503 0.000 0.891 75 L HN 0.456 nan 8.230 nan 0.000 0.432 76 W N -0.176 121.046 121.300 -0.130 0.000 2.494 76 W HA 0.006 4.665 4.660 -0.000 0.000 0.286 76 W C 2.610 179.031 176.519 -0.164 0.000 1.218 76 W CA 0.418 57.679 57.345 -0.140 0.000 1.313 76 W CB -0.413 28.961 29.460 -0.143 0.000 1.105 76 W HN 0.116 nan 8.180 nan 0.000 0.561 77 R N -0.829 119.665 120.500 -0.010 0.000 2.237 77 R HA 0.185 4.525 4.340 -0.000 0.000 0.195 77 R C 1.650 177.964 176.300 0.024 0.000 0.956 77 R CA 1.013 57.066 56.100 -0.079 0.000 1.029 77 R CB -0.396 29.697 30.300 -0.345 0.000 0.972 77 R HN 0.197 nan 8.270 nan 0.000 0.493 78 G N 1.456 110.292 108.800 0.061 0.000 2.157 78 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.248 78 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.248 78 G C -0.175 174.809 174.900 0.139 0.000 0.979 78 G CA 0.161 45.313 45.100 0.088 0.000 0.650 78 G HN 0.265 nan 8.290 nan 0.000 0.529 79 E N -0.925 119.388 120.200 0.189 0.000 2.413 79 E HA 0.545 4.894 4.350 -0.000 0.000 0.277 79 E C 0.097 176.834 176.600 0.229 0.000 0.958 79 E CA -0.907 55.630 56.400 0.227 0.000 0.779 79 E CB 1.329 31.143 29.700 0.191 0.000 1.278 79 E HN 0.180 nan 8.360 nan 0.000 0.456 80 L N 2.732 124.011 121.223 0.093 0.000 2.467 80 L HA 0.216 4.556 4.340 -0.000 0.000 0.270 80 L C -1.812 174.915 176.870 -0.239 0.000 1.205 80 L CA -1.228 53.544 54.840 -0.113 0.000 0.828 80 L CB 0.105 42.013 42.059 -0.251 0.000 1.101 80 L HN 0.183 nan 8.230 nan 0.000 0.479 81 P HA 0.141 nan 4.420 nan 0.000 0.282 81 P C -0.589 176.427 177.300 -0.474 0.000 1.249 81 P CA -0.534 61.946 63.100 -1.034 0.000 0.806 81 P CB 0.975 31.626 31.700 -1.749 0.000 0.984 82 T N -1.237 113.131 114.554 -0.310 0.000 2.726 82 T HA 0.066 4.416 4.350 -0.000 0.000 0.294 82 T C 0.992 175.585 174.700 -0.178 0.000 1.013 82 T CA -0.166 61.828 62.100 -0.177 0.000 0.996 82 T CB 0.020 68.833 68.868 -0.091 0.000 1.016 82 T HN 0.241 nan 8.240 nan 0.000 0.529 83 D N 0.722 121.056 120.400 -0.111 0.000 2.149 83 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 83 D C 2.308 178.574 176.300 -0.055 0.000 0.990 83 D CA 1.703 55.654 54.000 -0.081 0.000 0.839 83 D CB -0.785 39.985 40.800 -0.050 0.000 0.948 83 D HN 0.732 nan 8.370 nan 0.000 0.460 84 A N 0.932 123.727 122.820 -0.041 0.000 1.873 84 A HA -0.187 4.132 4.320 -0.000 0.000 0.215 84 A C 2.122 179.708 177.584 0.004 0.000 1.186 84 A CA 1.450 53.483 52.037 -0.008 0.000 0.616 84 A CB -0.540 18.463 19.000 0.004 0.000 0.823 84 A HN 0.173 nan 8.150 nan 0.000 0.442 85 E N -0.755 119.424 120.200 -0.035 0.000 2.110 85 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 85 E C 1.930 178.524 176.600 -0.011 0.000 0.988 85 E CA 1.099 57.499 56.400 -0.001 0.000 0.804 85 E CB -0.235 29.411 29.700 -0.091 0.000 0.745 85 E HN 0.470 nan 8.360 nan 0.000 0.458 86 L N 1.048 122.173 121.223 -0.163 0.000 1.989 86 L HA -0.181 4.158 4.340 -0.000 0.000 0.211 86 L C 2.220 179.153 176.870 0.105 0.000 1.071 86 L CA 2.217 56.996 54.840 -0.103 0.000 0.749 86 L CB -0.771 41.192 42.059 -0.159 0.000 0.890 86 L HN 0.062 nan 8.230 nan 0.000 0.431 87 A N -0.764 122.096 122.820 0.066 0.000 1.940 87 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 87 A C 2.252 179.914 177.584 0.129 0.000 1.176 87 A CA 2.050 54.141 52.037 0.090 0.000 0.631 87 A CB -0.870 18.162 19.000 0.053 0.000 0.814 87 A HN 0.533 nan 8.150 nan 0.000 0.446 88 L N -2.330 118.981 121.223 0.147 0.000 2.072 88 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 88 L C 2.480 179.482 176.870 0.220 0.000 1.079 88 L CA 1.455 56.390 54.840 0.159 0.000 0.752 88 L CB -0.602 41.547 42.059 0.150 0.000 0.906 88 L HN 0.513 nan 8.230 nan 0.000 0.436 89 F N 0.486 120.523 119.950 0.145 0.000 2.102 89 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 89 F C 2.875 178.771 175.800 0.160 0.000 1.105 89 F CA 1.806 59.925 58.000 0.198 0.000 1.239 89 F CB -0.174 39.025 39.000 0.332 0.000 0.991 89 F HN 0.016 nan 8.300 nan 0.000 0.474 90 S N -0.455 115.471 115.700 0.376 0.000 2.383 90 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 90 S C 2.046 176.718 174.600 0.121 0.000 1.026 90 S CA 1.472 59.822 58.200 0.249 0.000 0.981 90 S CB -0.501 62.846 63.200 0.244 0.000 0.818 90 S HN 0.575 nan 8.310 nan 0.000 0.472 91 Q N 1.219 121.084 119.800 0.108 0.000 2.050 91 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 91 Q C 2.325 178.346 176.000 0.035 0.000 0.980 91 Q CA 1.687 57.533 55.803 0.072 0.000 0.840 91 Q CB -0.290 28.491 28.738 0.072 0.000 0.898 91 Q HN 0.560 nan 8.270 nan 0.000 0.424 92 R N -0.012 120.489 120.500 0.002 0.000 2.083 92 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 92 R C 2.211 178.473 176.300 -0.062 0.000 1.137 92 R CA 1.413 57.486 56.100 -0.045 0.000 0.951 92 R CB -0.425 29.819 30.300 -0.094 0.000 0.851 92 R HN 0.369 nan 8.270 nan 0.000 0.434 93 E N 1.464 121.598 120.200 -0.110 0.000 2.058 93 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 93 E C 1.913 178.548 176.600 0.058 0.000 0.997 93 E CA 1.433 57.810 56.400 -0.039 0.000 0.801 93 E CB 0.021 29.706 29.700 -0.026 0.000 0.746 93 E HN 0.292 nan 8.360 nan 0.000 0.450 94 R N -0.186 120.357 120.500 0.072 0.000 2.152 94 R HA -0.052 4.287 4.340 -0.000 0.000 0.232 94 R C 2.167 178.504 176.300 0.061 0.000 1.117 94 R CA 1.042 57.193 56.100 0.085 0.000 0.981 94 R CB -0.209 30.145 30.300 0.091 0.000 0.870 94 R HN 0.104 nan 8.270 nan 0.000 0.451 95 A N 0.075 122.921 122.820 0.042 0.000 2.251 95 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 95 A C 1.231 178.834 177.584 0.032 0.000 1.187 95 A CA 0.450 52.506 52.037 0.032 0.000 0.823 95 A CB 0.334 19.348 19.000 0.023 0.000 0.846 95 A HN 0.118 nan 8.150 nan 0.000 0.486 96 S N -0.947 114.776 115.700 0.039 0.000 2.650 96 S HA 0.176 4.646 4.470 -0.000 0.000 0.240 96 S C 1.312 175.952 174.600 0.065 0.000 1.007 96 S CA -0.405 57.821 58.200 0.044 0.000 0.984 96 S CB 0.172 63.390 63.200 0.030 0.000 0.910 96 S HN 0.590 nan 8.310 nan 0.000 0.509 97 R N 1.224 121.765 120.500 0.068 0.000 2.210 97 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 97 R C 0.445 176.783 176.300 0.064 0.000 1.010 97 R CA 0.300 56.446 56.100 0.077 0.000 1.008 97 R CB 0.213 30.559 30.300 0.077 0.000 0.923 97 R HN 0.234 nan 8.270 nan 0.000 0.469 98 R N 1.308 121.839 120.500 0.052 0.000 2.543 98 R HA 0.128 4.468 4.340 -0.000 0.000 0.277 98 R C -0.053 176.275 176.300 0.046 0.000 1.074 98 R CA -0.178 55.947 56.100 0.042 0.000 1.076 98 R CB 0.984 31.303 30.300 0.031 0.000 0.993 98 R HN -0.072 nan 8.270 nan 0.000 0.459 99 V N -1.034 118.904 119.914 0.039 0.000 2.667 99 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 99 V C -0.157 175.954 176.094 0.029 0.000 1.048 99 V CA -1.200 61.124 62.300 0.039 0.000 0.928 99 V CB 1.870 33.712 31.823 0.032 0.000 1.004 99 V HN 0.512 nan 8.190 nan 0.000 0.444 100 D N 1.652 122.073 120.400 0.035 0.000 2.377 100 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 100 D C 1.243 177.553 176.300 0.016 0.000 1.196 100 D CA -0.423 53.594 54.000 0.029 0.000 0.962 100 D CB 0.892 41.718 40.800 0.043 0.000 1.127 100 D HN 0.538 nan 8.370 nan 0.000 0.471 101 R N 0.109 120.616 120.500 0.012 0.000 2.120 101 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 101 R C 2.057 178.354 176.300 -0.005 0.000 1.123 101 R CA 0.832 56.933 56.100 0.001 0.000 0.975 101 R CB -0.139 30.162 30.300 0.002 0.000 0.866 101 R HN 0.271 nan 8.270 nan 0.000 0.446 102 S N 0.945 116.653 115.700 0.014 0.000 2.359 102 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 102 S C 1.759 176.322 174.600 -0.062 0.000 1.035 102 S CA 1.568 59.777 58.200 0.015 0.000 1.018 102 S CB -0.153 63.106 63.200 0.099 0.000 0.876 102 S HN 0.201 nan 8.310 nan 0.000 0.448 103 M N 1.658 121.235 119.600 -0.039 0.000 2.086 103 M HA 0.030 4.510 4.480 -0.000 0.000 0.261 103 M C 1.704 177.939 176.300 -0.109 0.000 1.067 103 M CA 1.532 56.766 55.300 -0.110 0.000 1.116 103 M CB -0.744 31.845 32.600 -0.018 0.000 1.348 103 M HN 0.244 nan 8.290 nan 0.000 0.407 104 L N -0.810 120.378 121.223 -0.057 0.000 2.127 104 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 104 L C 2.618 179.450 176.870 -0.063 0.000 1.089 104 L CA 1.620 56.430 54.840 -0.049 0.000 0.757 104 L CB -1.012 41.030 42.059 -0.029 0.000 0.899 104 L HN 0.525 nan 8.230 nan 0.000 0.434 105 S N 0.147 115.804 115.700 -0.072 0.000 2.371 105 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 105 S C 1.958 176.495 174.600 -0.104 0.000 1.029 105 S CA 1.040 59.197 58.200 -0.070 0.000 0.978 105 S CB -0.186 62.982 63.200 -0.054 0.000 0.833 105 S HN 0.304 nan 8.310 nan 0.000 0.466 106 L N 1.776 122.891 121.223 -0.180 0.000 2.012 106 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 106 L C 2.230 179.012 176.870 -0.146 0.000 1.073 106 L CA 1.836 56.535 54.840 -0.234 0.000 0.748 106 L CB -0.676 41.090 42.059 -0.489 0.000 0.891 106 L HN 0.416 nan 8.230 nan 0.000 0.431 107 L N -0.538 120.612 121.223 -0.122 0.000 2.083 107 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 107 L C 2.634 179.471 176.870 -0.054 0.000 1.083 107 L CA 1.174 55.969 54.840 -0.074 0.000 0.752 107 L CB -1.008 41.017 42.059 -0.057 0.000 0.899 107 L HN 0.406 nan 8.230 nan 0.000 0.433 108 A N -0.334 122.453 122.820 -0.054 0.000 2.014 108 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 108 A C 2.305 179.868 177.584 -0.035 0.000 1.163 108 A CA 1.208 53.221 52.037 -0.040 0.000 0.652 108 A CB -0.191 18.788 19.000 -0.036 0.000 0.808 108 A HN 0.282 nan 8.150 nan 0.000 0.449 109 K N -0.746 119.628 120.400 -0.044 0.000 2.243 109 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 109 K C 0.151 176.735 176.600 -0.027 0.000 1.051 109 K CA -0.132 56.135 56.287 -0.034 0.000 0.970 109 K CB -0.156 32.320 32.500 -0.040 0.000 0.755 109 K HN 0.406 nan 8.250 nan 0.000 0.465 110 L N 2.547 123.751 121.223 -0.032 0.000 2.506 110 L HA 0.022 4.361 4.340 -0.000 0.000 0.281 110 L C -2.083 174.781 176.870 -0.010 0.000 1.228 110 L CA -1.676 53.153 54.840 -0.020 0.000 0.850 110 L CB -0.045 42.001 42.059 -0.022 0.000 1.110 110 L HN -0.032 nan 8.230 nan 0.000 0.496 111 P HA 0.036 nan 4.420 nan 0.000 0.272 111 P C -0.130 177.171 177.300 0.003 0.000 1.223 111 P CA -0.339 62.763 63.100 0.003 0.000 0.784 111 P CB 0.506 32.212 31.700 0.011 0.000 0.923 112 D N 1.247 121.648 120.400 0.002 0.000 2.182 112 D HA -0.137 4.502 4.640 -0.000 0.000 0.201 112 D C 0.554 176.857 176.300 0.005 0.000 0.986 112 D CA 1.577 55.578 54.000 0.001 0.000 0.847 112 D CB -0.240 40.561 40.800 0.002 0.000 0.942 112 D HN 0.511 nan 8.370 nan 0.000 0.467 113 N N 0.035 118.742 118.700 0.013 0.000 2.291 113 N HA 0.046 4.786 4.740 -0.000 0.000 0.244 113 N C 0.132 175.663 175.510 0.036 0.000 1.216 113 N CA -0.432 52.630 53.050 0.021 0.000 0.879 113 N CB -0.780 37.721 38.487 0.023 0.000 1.167 113 N HN 0.150 nan 8.380 nan 0.000 0.515 114 C N -0.523 118.799 119.300 0.035 0.000 2.520 114 C HA 0.388 4.848 4.460 -0.000 0.000 0.376 114 C C 0.981 176.017 174.990 0.078 0.000 1.268 114 C CA -1.158 57.897 59.018 0.062 0.000 2.414 114 C CB 0.123 27.894 27.740 0.052 0.000 2.521 114 C HN 0.501 nan 8.230 nan 0.000 0.618 115 H N 2.620 121.708 119.070 0.030 0.000 2.886 115 H HA 0.128 4.683 4.556 -0.000 0.000 0.329 115 H C -1.553 173.798 175.328 0.038 0.000 1.044 115 H CA -0.551 55.520 56.048 0.039 0.000 1.456 115 H CB 1.093 30.881 29.762 0.044 0.000 1.464 115 H HN 0.488 nan 8.280 nan 0.000 0.573 116 P HA -0.191 nan 4.420 nan 0.000 0.218 116 P C 1.708 179.011 177.300 0.005 0.000 1.146 116 P CA 1.138 64.149 63.100 -0.149 0.000 0.813 116 P CB 0.201 31.770 31.700 -0.219 0.000 0.778 117 M N -1.053 118.649 119.600 0.171 0.000 2.229 117 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 117 M C 1.116 177.515 176.300 0.166 0.000 1.063 117 M CA 1.550 56.995 55.300 0.242 0.000 1.114 117 M CB -1.344 31.473 32.600 0.362 0.000 1.387 117 M HN -0.033 nan 8.290 nan 0.000 0.420 118 D N 0.079 120.580 120.400 0.169 0.000 2.178 118 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 118 D C 2.206 178.548 176.300 0.070 0.000 0.980 118 D CA 0.919 54.980 54.000 0.101 0.000 0.842 118 D CB -0.258 40.599 40.800 0.095 0.000 0.948 118 D HN 0.167 nan 8.370 nan 0.000 0.472 119 V N 0.507 120.457 119.914 0.059 0.000 2.307 119 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 119 V C 2.636 178.759 176.094 0.049 0.000 1.045 119 V CA 0.927 63.249 62.300 0.036 0.000 1.024 119 V CB -0.398 31.436 31.823 0.018 0.000 0.651 119 V HN 0.058 nan 8.190 nan 0.000 0.449 120 V N -0.053 119.900 119.914 0.065 0.000 2.295 120 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 120 V C 2.581 178.731 176.094 0.092 0.000 1.049 120 V CA 2.445 64.794 62.300 0.083 0.000 1.024 120 V CB -0.761 31.118 31.823 0.093 0.000 0.648 120 V HN 0.478 nan 8.190 nan 0.000 0.447 121 R N -0.192 120.358 120.500 0.084 0.000 2.112 121 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 121 R C 2.353 178.696 176.300 0.072 0.000 1.137 121 R CA 2.455 58.597 56.100 0.070 0.000 0.944 121 R CB -0.590 29.742 30.300 0.055 0.000 0.857 121 R HN 0.574 nan 8.270 nan 0.000 0.435 122 T N 0.385 114.979 114.554 0.066 0.000 2.777 122 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 122 T C 1.822 176.581 174.700 0.099 0.000 1.040 122 T CA 1.260 63.403 62.100 0.071 0.000 1.141 122 T CB -0.306 68.589 68.868 0.046 0.000 0.868 122 T HN 0.465 nan 8.240 nan 0.000 0.444 123 A N 1.555 124.423 122.820 0.081 0.000 1.902 123 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 123 A C 2.257 179.939 177.584 0.163 0.000 1.181 123 A CA 1.087 53.181 52.037 0.094 0.000 0.623 123 A CB -0.643 18.394 19.000 0.063 0.000 0.818 123 A HN 0.388 nan 8.150 nan 0.000 0.443 124 I N -0.256 120.409 120.570 0.159 0.000 2.315 124 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 124 I C 2.737 178.978 176.117 0.207 0.000 1.117 124 I CA 1.841 63.267 61.300 0.210 0.000 1.404 124 I CB -1.107 37.010 38.000 0.195 0.000 1.071 124 I HN 0.449 nan 8.210 nan 0.000 0.419 125 S N 0.025 115.811 115.700 0.143 0.000 2.383 125 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 125 S C 2.234 176.858 174.600 0.040 0.000 1.026 125 S CA 0.973 59.223 58.200 0.083 0.000 0.981 125 S CB -0.453 62.787 63.200 0.067 0.000 0.818 125 S HN 0.424 nan 8.310 nan 0.000 0.472 126 Y N 1.796 122.082 120.300 -0.023 0.000 2.145 126 Y HA -0.038 4.511 4.550 -0.000 0.000 0.286 126 Y C 2.057 177.900 175.900 -0.094 0.000 1.145 126 Y CA 1.855 59.927 58.100 -0.046 0.000 1.148 126 Y CB -0.303 38.147 38.460 -0.017 0.000 0.981 126 Y HN 0.236 nan 8.280 nan 0.000 0.507 127 L N -0.911 120.367 121.223 0.093 0.000 2.083 127 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 127 L C 2.625 179.209 176.870 -0.476 0.000 1.083 127 L CA 1.269 56.087 54.840 -0.038 0.000 0.752 127 L CB -1.208 40.944 42.059 0.154 0.000 0.899 127 L HN 0.427 nan 8.230 nan 0.000 0.433 128 G N -0.411 107.936 108.800 -0.755 0.000 2.421 128 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 128 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 128 G C 1.769 176.296 174.900 -0.621 0.000 1.171 128 G CA 0.805 45.145 45.100 -1.267 0.000 0.775 128 G HN 0.475 nan 8.290 nan 0.000 0.543 129 A N 0.434 123.004 122.820 -0.416 0.000 1.948 129 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 129 A C 2.173 179.556 177.584 -0.337 0.000 1.177 129 A CA 1.960 53.788 52.037 -0.347 0.000 0.636 129 A CB -0.264 18.503 19.000 -0.387 0.000 0.815 129 A HN 0.303 nan 8.150 nan 0.000 0.449 130 E N 0.136 120.120 120.200 -0.361 0.000 2.435 130 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 130 E C -0.326 176.166 176.600 -0.180 0.000 1.029 130 E CA 0.169 56.421 56.400 -0.246 0.000 0.865 130 E CB -0.074 29.520 29.700 -0.178 0.000 0.833 130 E HN 0.516 nan 8.360 nan 0.000 0.510 131 D N 1.054 121.310 120.400 -0.239 0.000 2.359 131 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 131 D C -1.646 174.593 176.300 -0.103 0.000 1.118 131 D CA -2.230 51.679 54.000 -0.151 0.000 0.844 131 D CB 1.479 42.166 40.800 -0.188 0.000 1.059 131 D HN -0.130 nan 8.370 nan 0.000 0.493 132 P HA -0.053 nan 4.420 nan 0.000 0.225 132 P C 0.212 177.497 177.300 -0.026 0.000 1.148 132 P CA 0.661 63.734 63.100 -0.046 0.000 0.779 132 P CB 0.555 32.236 31.700 -0.033 0.000 0.780 133 D N -0.533 119.864 120.400 -0.004 0.000 2.340 133 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 133 D C 1.720 178.050 176.300 0.050 0.000 1.081 133 D CA 0.054 54.064 54.000 0.017 0.000 0.842 133 D CB -0.044 40.770 40.800 0.023 0.000 0.934 133 D HN 0.338 nan 8.370 nan 0.000 0.511 134 E N 1.256 121.481 120.200 0.042 0.000 2.086 134 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 134 E C 0.403 177.054 176.600 0.085 0.000 1.027 134 E CA 1.320 57.777 56.400 0.095 0.000 0.830 134 E CB 0.234 29.903 29.700 -0.052 0.000 0.751 134 E HN 0.162 nan 8.360 nan 0.000 0.456 135 D N 0.390 120.806 120.400 0.026 0.000 2.328 135 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 135 D C -0.297 176.006 176.300 0.005 0.000 1.072 135 D CA 0.184 54.192 54.000 0.013 0.000 0.850 135 D CB 0.002 40.798 40.800 -0.006 0.000 0.922 135 D HN 0.086 nan 8.370 nan 0.000 0.516 136 D N 0.649 121.054 120.400 0.008 0.000 2.411 136 D HA 0.276 4.915 4.640 -0.000 0.000 0.225 136 D C 1.074 177.368 176.300 -0.010 0.000 1.156 136 D CA -0.452 53.546 54.000 -0.004 0.000 0.874 136 D CB 1.210 42.007 40.800 -0.006 0.000 1.034 136 D HN -0.072 nan 8.370 nan 0.000 0.502 137 A N 3.779 126.589 122.820 -0.016 0.000 2.015 137 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 137 A C 2.046 179.609 177.584 -0.035 0.000 1.163 137 A CA 1.452 53.474 52.037 -0.025 0.000 0.646 137 A CB -0.380 18.606 19.000 -0.022 0.000 0.806 137 A HN 0.616 nan 8.150 nan 0.000 0.448 138 A N -0.609 122.193 122.820 -0.030 0.000 2.121 138 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 138 A C 1.977 179.533 177.584 -0.047 0.000 1.154 138 A CA 1.456 53.473 52.037 -0.035 0.000 0.679 138 A CB -0.501 18.484 19.000 -0.025 0.000 0.795 138 A HN 1.031 nan 8.150 nan 0.000 0.458 139 A N -0.660 122.133 122.820 -0.046 0.000 2.379 139 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 139 A C 1.405 178.934 177.584 -0.091 0.000 1.272 139 A CA 0.258 52.262 52.037 -0.056 0.000 0.886 139 A CB -0.392 18.590 19.000 -0.031 0.000 0.962 139 A HN 0.412 nan 8.150 nan 0.000 0.504 140 N N 1.196 119.833 118.700 -0.105 0.000 2.061 140 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 140 N C 1.763 177.121 175.510 -0.253 0.000 1.030 140 N CA 1.485 54.442 53.050 -0.155 0.000 0.856 140 N CB -0.308 38.102 38.487 -0.129 0.000 1.023 140 N HN 0.562 nan 8.380 nan 0.000 0.424 141 R N 0.387 120.727 120.500 -0.267 0.000 2.083 141 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 141 R C 2.187 178.246 176.300 -0.401 0.000 1.137 141 R CA 1.498 57.356 56.100 -0.404 0.000 0.951 141 R CB -0.387 29.736 30.300 -0.295 0.000 0.851 141 R HN 0.229 nan 8.270 nan 0.000 0.434 142 A N 1.334 124.009 122.820 -0.242 0.000 1.902 142 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 142 A C 1.916 179.392 177.584 -0.180 0.000 1.181 142 A CA 1.509 53.436 52.037 -0.183 0.000 0.623 142 A CB -0.279 18.660 19.000 -0.101 0.000 0.818 142 A HN 0.235 nan 8.150 nan 0.000 0.443 143 K N -0.303 119.992 120.400 -0.176 0.000 2.057 143 K HA -0.022 4.297 4.320 -0.000 0.000 0.206 143 K C 2.330 178.778 176.600 -0.252 0.000 1.050 143 K CA 1.023 57.206 56.287 -0.173 0.000 0.935 143 K CB -0.335 32.045 32.500 -0.200 0.000 0.715 143 K HN 0.438 nan 8.250 nan 0.000 0.439 144 A N 1.544 124.156 122.820 -0.347 0.000 1.883 144 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 144 A C 2.177 179.599 177.584 -0.271 0.000 1.186 144 A CA 1.854 53.671 52.037 -0.367 0.000 0.624 144 A CB -0.509 18.027 19.000 -0.773 0.000 0.822 144 A HN 0.286 nan 8.150 nan 0.000 0.444 145 M N 0.091 119.437 119.600 -0.423 0.000 2.080 145 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 145 M C 2.049 178.343 176.300 -0.009 0.000 1.068 145 M CA 1.849 57.045 55.300 -0.173 0.000 1.109 145 M CB -0.550 31.908 32.600 -0.237 0.000 1.342 145 M HN 0.393 nan 8.290 nan 0.000 0.405 146 R N -0.785 119.695 120.500 -0.034 0.000 2.073 146 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 146 R C 2.311 178.666 176.300 0.092 0.000 1.134 146 R CA 2.090 58.214 56.100 0.040 0.000 0.952 146 R CB -0.579 29.754 30.300 0.055 0.000 0.850 146 R HN 0.467 nan 8.270 nan 0.000 0.433 147 M N 0.071 119.711 119.600 0.067 0.000 2.080 147 M HA -0.221 4.258 4.480 -0.000 0.000 0.260 147 M C 2.556 178.966 176.300 0.184 0.000 1.068 147 M CA 1.612 56.980 55.300 0.114 0.000 1.109 147 M CB -0.252 32.374 32.600 0.043 0.000 1.342 147 M HN 0.185 nan 8.290 nan 0.000 0.405 148 M N 0.236 119.981 119.600 0.243 0.000 2.108 148 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 148 M C 2.139 178.653 176.300 0.357 0.000 1.066 148 M CA 2.252 57.757 55.300 0.341 0.000 1.107 148 M CB -0.629 32.254 32.600 0.472 0.000 1.356 148 M HN 0.292 nan 8.290 nan 0.000 0.406 149 A N -0.935 122.049 122.820 0.273 0.000 1.930 149 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 149 A C 2.136 179.828 177.584 0.180 0.000 1.175 149 A CA 1.662 53.844 52.037 0.242 0.000 0.627 149 A CB -0.929 18.164 19.000 0.154 0.000 0.815 149 A HN 0.416 nan 8.150 nan 0.000 0.443 150 V N -0.495 119.513 119.914 0.156 0.000 2.878 150 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 150 V C 2.228 178.391 176.094 0.115 0.000 1.075 150 V CA 1.021 63.395 62.300 0.124 0.000 1.096 150 V CB -0.319 31.576 31.823 0.121 0.000 0.724 150 V HN 0.558 nan 8.190 nan 0.000 0.467 151 L N 0.660 121.961 121.223 0.130 0.000 2.013 151 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 151 L C -0.052 176.846 176.870 0.047 0.000 1.073 151 L CA 2.231 57.130 54.840 0.098 0.000 0.753 151 L CB -1.696 40.428 42.059 0.109 0.000 0.890 151 L HN 0.349 nan 8.230 nan 0.000 0.432 152 P HA -0.131 nan 4.420 nan 0.000 0.218 152 P C 1.492 178.896 177.300 0.174 0.000 1.148 152 P CA 1.426 64.505 63.100 -0.034 0.000 0.822 152 P CB -0.149 31.451 31.700 -0.167 0.000 0.784 153 T N -0.345 114.273 114.554 0.105 0.000 2.708 153 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 153 T C 1.794 176.535 174.700 0.069 0.000 1.037 153 T CA 1.186 63.336 62.100 0.083 0.000 1.146 153 T CB -1.011 67.895 68.868 0.063 0.000 0.865 153 T HN 0.084 nan 8.240 nan 0.000 0.435 154 I N 0.975 121.586 120.570 0.068 0.000 2.163 154 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 154 I C 2.557 178.706 176.117 0.054 0.000 1.085 154 I CA 0.980 62.311 61.300 0.051 0.000 1.347 154 I CB -0.661 37.374 38.000 0.058 0.000 1.044 154 I HN 0.070 nan 8.210 nan 0.000 0.408 155 V N 1.066 121.032 119.914 0.088 0.000 2.295 155 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 155 V C 2.720 178.879 176.094 0.109 0.000 1.049 155 V CA 2.105 64.469 62.300 0.106 0.000 1.024 155 V CB -1.031 30.857 31.823 0.108 0.000 0.648 155 V HN 0.515 nan 8.190 nan 0.000 0.447 156 A N -0.290 122.616 122.820 0.144 0.000 1.898 156 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 156 A C 2.176 179.697 177.584 -0.104 0.000 1.181 156 A CA 1.763 53.741 52.037 -0.098 0.000 0.620 156 A CB -0.529 18.331 19.000 -0.234 0.000 0.819 156 A HN 0.499 nan 8.150 nan 0.000 0.442 157 I N -0.254 120.288 120.570 -0.047 0.000 2.163 157 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 157 I C 2.306 178.396 176.117 -0.046 0.000 1.085 157 I CA 1.943 63.214 61.300 -0.049 0.000 1.347 157 I CB -0.299 37.684 38.000 -0.028 0.000 1.044 157 I HN 0.360 nan 8.210 nan 0.000 0.408 158 D N 0.496 120.879 120.400 -0.028 0.000 2.117 158 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 158 D C 2.269 178.547 176.300 -0.036 0.000 0.982 158 D CA 1.216 55.200 54.000 -0.026 0.000 0.828 158 D CB -0.032 40.761 40.800 -0.013 0.000 0.967 158 D HN 0.177 nan 8.370 nan 0.000 0.464 159 M N -0.164 119.410 119.600 -0.043 0.000 2.065 159 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 159 M C 2.201 178.464 176.300 -0.063 0.000 1.069 159 M CA 1.546 56.816 55.300 -0.051 0.000 1.110 159 M CB -0.015 32.544 32.600 -0.069 0.000 1.328 159 M HN -0.065 nan 8.290 nan 0.000 0.405 160 R N -0.682 119.761 120.500 -0.095 0.000 2.120 160 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 160 R C 2.368 178.633 176.300 -0.057 0.000 1.123 160 R CA 1.614 57.661 56.100 -0.090 0.000 0.975 160 R CB -0.465 29.764 30.300 -0.119 0.000 0.866 160 R HN 0.470 nan 8.270 nan 0.000 0.446 161 R N 1.182 121.652 120.500 -0.049 0.000 2.096 161 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 161 R C 1.820 178.104 176.300 -0.027 0.000 1.127 161 R CA 1.491 57.569 56.100 -0.036 0.000 0.968 161 R CB -0.009 30.271 30.300 -0.033 0.000 0.861 161 R HN 0.105 nan 8.270 nan 0.000 0.440 162 R N -0.323 120.162 120.500 -0.026 0.000 2.280 162 R HA 0.014 4.354 4.340 -0.000 0.000 0.207 162 R C 1.555 177.849 176.300 -0.011 0.000 1.043 162 R CA 0.830 56.920 56.100 -0.017 0.000 1.006 162 R CB 0.096 30.386 30.300 -0.017 0.000 0.885 162 R HN 0.191 nan 8.270 nan 0.000 0.467 163 R N -0.419 120.071 120.500 -0.016 0.000 2.359 163 R HA 0.132 4.472 4.340 -0.000 0.000 0.231 163 R C 0.548 176.840 176.300 -0.013 0.000 0.913 163 R CA 0.421 56.514 56.100 -0.011 0.000 1.075 163 R CB 0.920 31.214 30.300 -0.010 0.000 1.087 163 R HN 0.253 nan 8.270 nan 0.000 0.515 164 G N 1.552 110.342 108.800 -0.016 0.000 2.198 164 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 164 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 164 G C -0.101 174.785 174.900 -0.023 0.000 1.025 164 G CA 0.106 45.196 45.100 -0.017 0.000 0.769 164 G HN 0.193 nan 8.290 nan 0.000 0.507 165 L N 0.990 122.194 121.223 -0.031 0.000 2.329 165 L HA 0.537 4.876 4.340 -0.000 0.000 0.279 165 L C -1.509 175.333 176.870 -0.047 0.000 1.014 165 L CA -2.449 52.367 54.840 -0.040 0.000 0.814 165 L CB 2.013 44.043 42.059 -0.049 0.000 1.257 165 L HN -0.048 nan 8.230 nan 0.000 0.424 166 P HA 0.261 nan 4.420 nan 0.000 0.274 166 P C -2.684 174.581 177.300 -0.058 0.000 1.246 166 P CA -1.518 61.555 63.100 -0.044 0.000 0.795 166 P CB -0.259 31.419 31.700 -0.036 0.000 1.006 167 P HA 0.221 nan 4.420 nan 0.000 0.270 167 P C -0.367 176.895 177.300 -0.063 0.000 1.223 167 P CA 0.457 63.522 63.100 -0.059 0.000 0.785 167 P CB 0.279 31.955 31.700 -0.040 0.000 0.923 168 I N 0.760 121.284 120.570 -0.077 0.000 2.418 168 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 168 I C 0.344 176.450 176.117 -0.018 0.000 1.008 168 I CA -1.136 60.124 61.300 -0.067 0.000 1.104 168 I CB 1.720 39.628 38.000 -0.153 0.000 1.264 168 I HN 0.327 nan 8.210 nan 0.000 0.438 169 A N 8.703 131.532 122.820 0.016 0.000 2.561 169 A HA 0.320 4.640 4.320 -0.000 0.000 0.234 169 A C -2.227 175.404 177.584 0.078 0.000 1.055 169 A CA -0.647 51.409 52.037 0.032 0.000 0.756 169 A CB -0.680 18.329 19.000 0.015 0.000 0.986 169 A HN 0.426 nan 8.150 nan 0.000 0.505 170 P HA 0.059 nan 4.420 nan 0.000 0.269 170 P C -0.649 176.718 177.300 0.112 0.000 1.215 170 P CA 0.318 63.479 63.100 0.101 0.000 0.780 170 P CB 0.378 32.123 31.700 0.074 0.000 0.898 171 H N 1.338 120.424 119.070 0.026 0.000 2.587 171 H HA 0.190 4.746 4.556 -0.000 0.000 0.325 171 H C 0.885 176.207 175.328 -0.009 0.000 1.012 171 H CA -0.222 55.813 56.048 -0.020 0.000 1.213 171 H CB 1.276 30.957 29.762 -0.135 0.000 1.431 171 H HN 0.311 nan 8.280 nan 0.000 0.492 172 S N 1.737 117.544 115.700 0.179 0.000 2.555 172 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 172 S C 1.910 176.629 174.600 0.199 0.000 0.978 172 S CA 0.502 58.792 58.200 0.150 0.000 0.934 172 S CB 0.044 63.285 63.200 0.069 0.000 0.766 172 S HN 0.634 nan 8.310 nan 0.000 0.533 173 G N 0.851 109.890 108.800 0.398 0.000 2.623 173 G HA2 0.316 4.276 3.960 -0.000 0.000 0.214 173 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 173 G C 0.348 175.240 174.900 -0.014 0.000 1.138 173 G CA -0.144 45.058 45.100 0.169 0.000 0.794 173 G HN 0.482 nan 8.290 nan 0.000 0.535 174 L N 0.924 122.130 121.223 -0.029 0.000 2.317 174 L HA 0.569 4.908 4.340 -0.000 0.000 0.281 174 L C 1.125 178.031 176.870 0.060 0.000 1.024 174 L CA -1.113 53.693 54.840 -0.056 0.000 0.810 174 L CB 1.723 43.696 42.059 -0.143 0.000 1.240 174 L HN 0.086 nan 8.230 nan 0.000 0.427 175 G N 0.077 108.931 108.800 0.089 0.000 2.716 175 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.251 175 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.251 175 G C 0.343 175.385 174.900 0.236 0.000 1.224 175 G CA 0.034 45.238 45.100 0.175 0.000 0.891 175 G HN 0.710 nan 8.290 nan 0.000 0.561 176 Y N 0.997 121.421 120.300 0.207 0.000 2.081 176 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 176 Y C 2.820 178.888 175.900 0.280 0.000 1.163 176 Y CA 2.977 61.233 58.100 0.260 0.000 1.135 176 Y CB -0.397 38.276 38.460 0.356 0.000 0.970 176 Y HN 0.422 nan 8.280 nan 0.000 0.498 177 A N -0.100 123.044 122.820 0.541 0.000 1.898 177 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 177 A C 2.098 179.828 177.584 0.244 0.000 1.181 177 A CA 1.719 54.067 52.037 0.518 0.000 0.620 177 A CB -0.755 18.582 19.000 0.563 0.000 0.819 177 A HN 0.683 nan 8.150 nan 0.000 0.442 178 Q N -0.639 119.266 119.800 0.176 0.000 2.084 178 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 178 Q C 2.103 178.135 176.000 0.054 0.000 0.978 178 Q CA 1.585 57.438 55.803 0.082 0.000 0.844 178 Q CB -0.312 28.451 28.738 0.040 0.000 0.898 178 Q HN 0.758 nan 8.270 nan 0.000 0.426 179 N N 0.531 119.265 118.700 0.057 0.000 2.069 179 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 179 N C 1.377 176.912 175.510 0.042 0.000 1.031 179 N CA 1.320 54.402 53.050 0.053 0.000 0.852 179 N CB -0.294 38.221 38.487 0.048 0.000 1.018 179 N HN 0.269 nan 8.380 nan 0.000 0.423 180 F N 0.524 120.362 119.950 -0.186 0.000 2.102 180 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 180 F C 1.880 177.531 175.800 -0.247 0.000 1.105 180 F CA 1.072 58.915 58.000 -0.262 0.000 1.239 180 F CB -0.109 38.676 39.000 -0.358 0.000 0.991 180 F HN 0.060 nan 8.300 nan 0.000 0.474 181 L N -0.444 120.602 121.223 -0.296 0.000 2.046 181 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 181 L C 2.690 179.470 176.870 -0.150 0.000 1.077 181 L CA 1.690 56.381 54.840 -0.247 0.000 0.747 181 L CB -1.198 40.822 42.059 -0.065 0.000 0.896 181 L HN 0.308 nan 8.230 nan 0.000 0.432 182 H N 0.406 119.390 119.070 -0.144 0.000 2.352 182 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 182 H C 2.261 177.492 175.328 -0.163 0.000 1.097 182 H CA 1.884 57.873 56.048 -0.098 0.000 1.311 182 H CB 0.088 29.817 29.762 -0.055 0.000 1.377 182 H HN 0.302 nan 8.280 nan 0.000 0.504 183 M N -0.501 118.969 119.600 -0.217 0.000 2.296 183 M HA -0.165 4.315 4.480 -0.000 0.000 0.265 183 M C 2.731 178.752 176.300 -0.464 0.000 1.064 183 M CA 0.976 56.104 55.300 -0.286 0.000 1.109 183 M CB -0.043 32.456 32.600 -0.169 0.000 1.396 183 M HN 0.321 nan 8.290 nan 0.000 0.430 184 C N -0.763 118.092 119.300 -0.742 0.000 2.492 184 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 184 C C 2.158 176.626 174.990 -0.870 0.000 1.335 184 C CA 0.442 58.862 59.018 -0.997 0.000 1.734 184 C CB -0.728 26.027 27.740 -1.641 0.000 2.027 184 C HN 0.467 nan 8.230 nan 0.000 0.496 185 F N -0.360 119.416 119.950 -0.290 0.000 2.740 185 F HA 0.364 4.891 4.527 -0.000 0.000 0.304 185 F C 2.004 177.659 175.800 -0.243 0.000 1.098 185 F CA 0.739 58.596 58.000 -0.238 0.000 1.258 185 F CB -0.811 38.054 39.000 -0.225 0.000 1.061 185 F HN 0.231 nan 8.300 nan 0.000 0.598 186 G N 0.235 108.897 108.800 -0.230 0.000 2.157 186 G HA2 0.083 4.043 3.960 -0.000 0.000 0.248 186 G HA3 0.083 4.043 3.960 -0.000 0.000 0.248 186 G C -0.075 174.729 174.900 -0.160 0.000 0.979 186 G CA 0.358 45.262 45.100 -0.328 0.000 0.650 186 G HN 0.753 nan 8.290 nan 0.000 0.529 187 E N -1.160 119.027 120.200 -0.022 0.000 2.388 187 E HA 0.650 5.000 4.350 -0.000 0.000 0.289 187 E C -0.441 176.226 176.600 0.112 0.000 0.944 187 E CA -0.114 56.347 56.400 0.103 0.000 0.792 187 E CB 1.243 30.959 29.700 0.026 0.000 1.239 187 E HN 1.379 nan 8.360 nan 0.000 0.412 188 V N 4.176 124.165 119.914 0.125 0.000 2.479 188 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 188 V C -1.640 174.455 176.094 0.002 0.000 1.031 188 V CA -0.781 61.554 62.300 0.058 0.000 1.038 188 V CB 0.365 32.201 31.823 0.020 0.000 0.981 188 V HN 0.820 nan 8.190 nan 0.000 0.478 189 P HA 0.262 nan 4.420 nan 0.000 0.293 189 P C -0.358 176.911 177.300 -0.050 0.000 1.298 189 P CA -0.762 62.290 63.100 -0.079 0.000 0.757 189 P CB 0.443 32.054 31.700 -0.148 0.000 1.262 190 E N -1.142 119.022 120.200 -0.060 0.000 2.415 190 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 190 E C 1.073 177.660 176.600 -0.022 0.000 1.038 190 E CA 0.266 56.642 56.400 -0.039 0.000 0.921 190 E CB -0.448 29.225 29.700 -0.045 0.000 0.950 190 E HN 0.407 nan 8.360 nan 0.000 0.438 191 T N -0.572 113.977 114.554 -0.009 0.000 2.946 191 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 191 T C 1.628 176.334 174.700 0.011 0.000 1.104 191 T CA 0.866 62.971 62.100 0.008 0.000 1.114 191 T CB -0.198 68.674 68.868 0.007 0.000 0.867 191 T HN 0.477 nan 8.240 nan 0.000 0.513 192 A N 1.179 123.997 122.820 -0.004 0.000 1.873 192 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 192 A C 2.595 180.181 177.584 0.003 0.000 1.186 192 A CA 1.259 53.293 52.037 -0.005 0.000 0.616 192 A CB -0.968 18.020 19.000 -0.020 0.000 0.823 192 A HN 0.394 nan 8.150 nan 0.000 0.442 193 V N -0.191 119.716 119.914 -0.012 0.000 2.261 193 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 193 V C 2.615 178.751 176.094 0.070 0.000 1.047 193 V CA 1.998 64.293 62.300 -0.008 0.000 1.015 193 V CB -0.838 30.933 31.823 -0.087 0.000 0.642 193 V HN 0.367 nan 8.190 nan 0.000 0.446 194 V N -0.424 119.531 119.914 0.067 0.000 2.250 194 V HA -0.327 3.792 4.120 -0.000 0.000 0.250 194 V C 2.652 178.857 176.094 0.185 0.000 1.060 194 V CA 2.603 64.985 62.300 0.137 0.000 1.030 194 V CB -0.964 30.916 31.823 0.095 0.000 0.643 194 V HN 0.588 nan 8.190 nan 0.000 0.445 195 S N -0.712 115.055 115.700 0.111 0.000 2.370 195 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 195 S C 2.129 176.781 174.600 0.087 0.000 1.033 195 S CA 1.650 59.903 58.200 0.088 0.000 1.011 195 S CB -0.411 62.815 63.200 0.044 0.000 0.852 195 S HN 0.646 nan 8.310 nan 0.000 0.457 196 A N 0.755 123.627 122.820 0.086 0.000 1.858 196 A HA -0.058 4.261 4.320 -0.000 0.000 0.216 196 A C 1.966 179.628 177.584 0.130 0.000 1.190 196 A CA 1.778 53.858 52.037 0.072 0.000 0.617 196 A CB -1.236 17.799 19.000 0.059 0.000 0.827 196 A HN 0.649 nan 8.150 nan 0.000 0.443 197 F N 0.804 120.811 119.950 0.095 0.000 2.091 197 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 197 F C 2.210 178.072 175.800 0.104 0.000 1.103 197 F CA 2.448 60.544 58.000 0.158 0.000 1.228 197 F CB -0.317 38.812 39.000 0.215 0.000 0.984 197 F HN 0.437 nan 8.300 nan 0.000 0.477 198 E N -0.480 119.794 120.200 0.123 0.000 2.150 198 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 198 E C 2.189 178.743 176.600 -0.077 0.000 0.985 198 E CA 1.221 57.628 56.400 0.012 0.000 0.814 198 E CB -0.159 29.641 29.700 0.166 0.000 0.752 198 E HN 0.617 nan 8.360 nan 0.000 0.466 199 Q N -0.184 119.586 119.800 -0.050 0.000 2.079 199 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 199 Q C 2.333 178.242 176.000 -0.151 0.000 0.974 199 Q CA 1.425 57.183 55.803 -0.075 0.000 0.840 199 Q CB -0.169 28.531 28.738 -0.063 0.000 0.898 199 Q HN 0.179 nan 8.270 nan 0.000 0.430 200 S N 0.118 115.697 115.700 -0.203 0.000 2.365 200 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 200 S C 1.932 176.345 174.600 -0.312 0.000 1.039 200 S CA 1.146 59.167 58.200 -0.297 0.000 1.033 200 S CB -0.034 63.069 63.200 -0.162 0.000 0.887 200 S HN 0.248 nan 8.310 nan 0.000 0.447 201 M N 0.631 119.984 119.600 -0.411 0.000 2.149 201 M HA -0.026 4.453 4.480 -0.000 0.000 0.261 201 M C 2.113 178.345 176.300 -0.113 0.000 1.064 201 M CA 1.325 56.338 55.300 -0.480 0.000 1.102 201 M CB -1.274 30.751 32.600 -0.959 0.000 1.369 201 M HN 0.415 nan 8.290 nan 0.000 0.408 202 I N -0.349 120.227 120.570 0.011 0.000 2.333 202 I HA -0.254 3.916 4.170 -0.000 0.000 0.246 202 I C 2.240 178.472 176.117 0.191 0.000 1.106 202 I CA 0.737 62.151 61.300 0.191 0.000 1.411 202 I CB -0.278 37.799 38.000 0.129 0.000 1.082 202 I HN 0.189 nan 8.210 nan 0.000 0.420 203 L N -0.699 120.525 121.223 0.000 0.000 2.141 203 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 203 L C 2.139 179.012 176.870 0.004 0.000 1.094 203 L CA 1.187 55.988 54.840 -0.065 0.000 0.763 203 L CB -0.472 41.432 42.059 -0.259 0.000 0.908 203 L HN 0.258 nan 8.230 nan 0.000 0.437 204 Y N -0.426 119.819 120.300 -0.091 0.000 2.511 204 Y HA 0.145 4.695 4.550 -0.000 0.000 0.279 204 Y C 2.352 178.267 175.900 0.025 0.000 1.157 204 Y CA -0.215 57.783 58.100 -0.170 0.000 1.300 204 Y CB -0.595 37.629 38.460 -0.394 0.000 1.052 204 Y HN 0.057 nan 8.280 nan 0.000 0.529 205 A N -0.056 122.908 122.820 0.240 0.000 1.940 205 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 205 A C 0.729 178.301 177.584 -0.019 0.000 1.176 205 A CA 2.005 54.095 52.037 0.088 0.000 0.631 205 A CB -0.234 18.773 19.000 0.011 0.000 0.814 205 A HN 0.320 nan 8.150 nan 0.000 0.446 206 E N -2.921 117.329 120.200 0.084 0.000 2.375 206 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 206 E C -0.982 175.904 176.600 0.476 0.000 0.972 206 E CA -0.599 55.870 56.400 0.115 0.000 0.782 206 E CB 0.655 30.164 29.700 -0.319 0.000 1.229 206 E HN 0.258 nan 8.360 nan 0.000 0.439 207 H N 2.949 122.214 119.070 0.324 0.000 3.727 207 H HA 0.308 4.864 4.556 -0.000 0.000 0.205 207 H C 0.327 175.844 175.328 0.315 0.000 1.200 207 H CA 0.273 56.528 56.048 0.346 0.000 1.323 207 H CB 0.117 30.105 29.762 0.377 0.000 2.691 207 H HN 0.958 nan 8.280 nan 0.000 0.531 208 G N 0.867 109.854 108.800 0.312 0.000 2.578 208 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.284 208 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.284 208 G C -0.028 175.072 174.900 0.333 0.000 1.283 208 G CA 0.342 45.638 45.100 0.326 0.000 0.944 208 G HN 0.273 nan 8.290 nan 0.000 0.558 209 F N 2.997 122.912 119.950 -0.058 0.000 2.859 209 F HA 0.230 4.757 4.527 -0.000 0.000 0.315 209 F C 1.562 177.330 175.800 -0.054 0.000 1.207 209 F CA -0.649 57.301 58.000 -0.083 0.000 1.370 209 F CB -1.540 37.395 39.000 -0.110 0.000 1.314 209 F HN 0.601 nan 8.300 nan 0.000 0.555 210 N N -0.229 118.576 118.700 0.175 0.000 2.267 210 N HA 0.126 4.866 4.740 -0.000 0.000 0.226 210 N C 1.377 176.955 175.510 0.114 0.000 1.314 210 N CA 0.411 53.532 53.050 0.119 0.000 0.887 210 N CB 0.599 39.240 38.487 0.257 0.000 1.120 210 N HN 0.096 nan 8.380 nan 0.000 0.440 211 A N 0.133 122.937 122.820 -0.027 0.000 1.933 211 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 211 A C 2.290 179.978 177.584 0.174 0.000 1.175 211 A CA 1.904 53.975 52.037 0.057 0.000 0.628 211 A CB -1.475 17.483 19.000 -0.071 0.000 0.814 211 A HN 0.837 nan 8.150 nan 0.000 0.444 212 S N -1.170 114.737 115.700 0.345 0.000 2.345 212 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 212 S C 1.922 176.508 174.600 -0.024 0.000 1.031 212 S CA 1.868 60.180 58.200 0.186 0.000 0.984 212 S CB -1.322 62.092 63.200 0.356 0.000 0.874 212 S HN 0.421 nan 8.310 nan 0.000 0.451 213 T N 1.746 116.436 114.554 0.226 0.000 2.653 213 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 213 T C 1.319 175.962 174.700 -0.094 0.000 1.035 213 T CA 1.779 63.920 62.100 0.067 0.000 1.154 213 T CB -0.652 68.227 68.868 0.019 0.000 0.862 213 T HN 0.435 nan 8.240 nan 0.000 0.441 214 F N 1.917 121.752 119.950 -0.192 0.000 2.146 214 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 214 F C 2.399 178.086 175.800 -0.188 0.000 1.096 214 F CA 0.586 58.447 58.000 -0.232 0.000 1.275 214 F CB -0.904 38.013 39.000 -0.139 0.000 1.008 214 F HN 0.145 nan 8.300 nan 0.000 0.480 215 A N 0.462 123.154 122.820 -0.214 0.000 1.883 215 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 215 A C 2.478 179.857 177.584 -0.340 0.000 1.186 215 A CA 2.148 54.005 52.037 -0.301 0.000 0.624 215 A CB -1.608 17.269 19.000 -0.205 0.000 0.822 215 A HN 0.472 nan 8.150 nan 0.000 0.444 216 A N -0.245 122.369 122.820 -0.344 0.000 1.908 216 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 216 A C 2.249 179.683 177.584 -0.249 0.000 1.181 216 A CA 1.670 53.520 52.037 -0.313 0.000 0.627 216 A CB -0.455 18.335 19.000 -0.350 0.000 0.818 216 A HN 0.596 nan 8.150 nan 0.000 0.445 217 R N -0.843 119.487 120.500 -0.282 0.000 2.119 217 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 217 R C 1.976 178.090 176.300 -0.310 0.000 1.088 217 R CA 1.077 57.026 56.100 -0.253 0.000 0.984 217 R CB -0.464 29.684 30.300 -0.254 0.000 0.884 217 R HN 0.389 nan 8.270 nan 0.000 0.447 218 V N 0.749 120.377 119.914 -0.477 0.000 2.261 218 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 218 V C 2.382 178.331 176.094 -0.243 0.000 1.047 218 V CA 1.733 63.785 62.300 -0.415 0.000 1.015 218 V CB -0.413 31.098 31.823 -0.521 0.000 0.642 218 V HN 0.092 nan 8.190 nan 0.000 0.446 219 V N 0.119 119.900 119.914 -0.223 0.000 2.282 219 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 219 V C 2.566 178.589 176.094 -0.120 0.000 1.057 219 V CA 2.767 64.974 62.300 -0.154 0.000 1.032 219 V CB -1.231 30.502 31.823 -0.150 0.000 0.645 219 V HN 0.641 nan 8.190 nan 0.000 0.447 220 T N 0.247 114.727 114.554 -0.124 0.000 2.833 220 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 220 T C 1.999 176.656 174.700 -0.072 0.000 1.054 220 T CA 1.674 63.722 62.100 -0.086 0.000 1.135 220 T CB -0.368 68.454 68.868 -0.077 0.000 0.869 220 T HN 0.738 nan 8.240 nan 0.000 0.466 221 S N 1.762 117.408 115.700 -0.090 0.000 2.507 221 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 221 S C 2.012 176.581 174.600 -0.052 0.000 0.988 221 S CA 1.308 59.469 58.200 -0.065 0.000 0.944 221 S CB -0.816 62.337 63.200 -0.077 0.000 0.762 221 S HN 0.664 nan 8.310 nan 0.000 0.526 222 T N -2.226 112.294 114.554 -0.058 0.000 3.107 222 T HA 0.281 4.631 4.350 -0.000 0.000 0.249 222 T C 0.661 175.340 174.700 -0.035 0.000 1.096 222 T CA 0.312 62.385 62.100 -0.045 0.000 1.012 222 T CB -0.567 68.272 68.868 -0.049 0.000 0.977 222 T HN 0.485 nan 8.240 nan 0.000 0.527 223 Q N -0.152 119.627 119.800 -0.035 0.000 2.466 223 Q HA -0.154 4.185 4.340 -0.000 0.000 0.248 223 Q C 0.261 176.245 176.000 -0.027 0.000 0.791 223 Q CA 0.556 56.343 55.803 -0.028 0.000 1.225 223 Q CB -2.074 26.651 28.738 -0.021 0.000 1.418 223 Q HN 0.608 nan 8.270 nan 0.000 0.662 224 S N 0.701 116.380 115.700 -0.034 0.000 2.606 224 S HA 0.113 4.582 4.470 -0.000 0.000 0.257 224 S C 0.114 174.700 174.600 -0.022 0.000 1.327 224 S CA -0.032 58.150 58.200 -0.029 0.000 0.984 224 S CB 0.535 63.711 63.200 -0.039 0.000 0.941 224 S HN 0.350 nan 8.310 nan 0.000 0.576 225 D N 0.704 121.101 120.400 -0.003 0.000 2.388 225 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 225 D C 1.373 177.683 176.300 0.016 0.000 1.111 225 D CA -0.623 53.390 54.000 0.022 0.000 0.993 225 D CB 0.772 41.612 40.800 0.067 0.000 1.118 225 D HN 0.540 nan 8.370 nan 0.000 0.502 226 I N -0.085 120.487 120.570 0.002 0.000 2.493 226 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 226 I C 1.399 177.455 176.117 -0.102 0.000 1.160 226 I CA 0.838 62.089 61.300 -0.082 0.000 1.445 226 I CB -0.037 37.865 38.000 -0.163 0.000 1.086 226 I HN 0.359 nan 8.210 nan 0.000 0.433 227 Y N 0.125 120.407 120.300 -0.029 0.000 2.243 227 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 227 Y C 2.838 178.712 175.900 -0.043 0.000 1.124 227 Y CA 1.459 59.546 58.100 -0.021 0.000 1.159 227 Y CB -0.544 37.907 38.460 -0.016 0.000 1.008 227 Y HN 0.087 nan 8.280 nan 0.000 0.527 228 S N 0.055 115.821 115.700 0.110 0.000 2.370 228 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 228 S C 2.329 176.897 174.600 -0.054 0.000 1.033 228 S CA 1.189 59.398 58.200 0.015 0.000 1.011 228 S CB -0.710 62.487 63.200 -0.005 0.000 0.852 228 S HN 0.529 nan 8.310 nan 0.000 0.457 229 A N 1.052 123.827 122.820 -0.076 0.000 1.877 229 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 229 A C 2.357 179.802 177.584 -0.232 0.000 1.186 229 A CA 1.632 53.579 52.037 -0.150 0.000 0.620 229 A CB -0.952 17.970 19.000 -0.132 0.000 0.822 229 A HN 0.347 nan 8.150 nan 0.000 0.443 230 V N -0.106 119.699 119.914 -0.181 0.000 2.407 230 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 230 V C 2.726 178.674 176.094 -0.243 0.000 1.055 230 V CA 2.404 64.562 62.300 -0.236 0.000 1.049 230 V CB -1.245 30.559 31.823 -0.031 0.000 0.662 230 V HN 0.625 nan 8.190 nan 0.000 0.455 231 T N 0.364 114.854 114.554 -0.106 0.000 2.746 231 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 231 T C 1.928 176.540 174.700 -0.146 0.000 1.039 231 T CA 1.553 63.608 62.100 -0.075 0.000 1.142 231 T CB -0.633 68.232 68.868 -0.004 0.000 0.866 231 T HN 0.619 nan 8.240 nan 0.000 0.444 232 G N 1.139 109.829 108.800 -0.184 0.000 2.418 232 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 232 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 232 G C 1.848 176.564 174.900 -0.307 0.000 1.158 232 G CA 0.873 45.851 45.100 -0.205 0.000 0.771 232 G HN 0.580 nan 8.290 nan 0.000 0.545 233 A N 0.744 123.243 122.820 -0.534 0.000 1.940 233 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 233 A C 2.391 179.542 177.584 -0.721 0.000 1.176 233 A CA 1.346 52.840 52.037 -0.906 0.000 0.631 233 A CB -0.358 17.462 19.000 -1.967 0.000 0.814 233 A HN 0.391 nan 8.150 nan 0.000 0.446 234 I N -0.350 119.918 120.570 -0.503 0.000 2.286 234 I HA -0.181 3.988 4.170 -0.000 0.000 0.248 234 I C 2.676 178.755 176.117 -0.064 0.000 1.115 234 I CA 0.972 62.209 61.300 -0.105 0.000 1.392 234 I CB -0.575 37.433 38.000 0.013 0.000 1.065 234 I HN 0.391 nan 8.210 nan 0.000 0.418 235 G N 0.649 109.389 108.800 -0.100 0.000 2.459 235 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 235 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 235 G C 1.873 176.747 174.900 -0.044 0.000 1.183 235 G CA 0.931 45.995 45.100 -0.060 0.000 0.776 235 G HN 0.485 nan 8.290 nan 0.000 0.552 236 A N 0.381 123.165 122.820 -0.060 0.000 1.865 236 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 236 A C 2.402 180.034 177.584 0.079 0.000 1.191 236 A CA 1.764 53.815 52.037 0.023 0.000 0.623 236 A CB -0.616 18.405 19.000 0.035 0.000 0.826 236 A HN 0.430 nan 8.150 nan 0.000 0.444 237 L N 0.001 121.217 121.223 -0.012 0.000 2.187 237 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 237 L C 2.330 179.137 176.870 -0.106 0.000 1.100 237 L CA 2.348 57.060 54.840 -0.213 0.000 0.765 237 L CB -0.392 41.535 42.059 -0.219 0.000 0.904 237 L HN 0.501 nan 8.230 nan 0.000 0.437 238 K N -0.285 120.102 120.400 -0.022 0.000 2.147 238 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 238 K C 0.922 177.522 176.600 -0.000 0.000 1.049 238 K CA 0.739 57.025 56.287 -0.002 0.000 0.936 238 K CB -0.441 32.046 32.500 -0.022 0.000 0.722 238 K HN 0.434 nan 8.250 nan 0.000 0.446 239 G N -0.362 108.458 108.800 0.033 0.000 2.398 239 G HA2 0.155 4.114 3.960 -0.000 0.000 0.246 239 G HA3 0.155 4.114 3.960 -0.000 0.000 0.246 239 G C 0.873 175.833 174.900 0.101 0.000 1.289 239 G CA 0.150 45.282 45.100 0.054 0.000 0.869 239 G HN 0.462 nan 8.290 nan 0.000 0.543 240 R N 1.662 122.214 120.500 0.087 0.000 2.226 240 R HA -0.059 4.281 4.340 -0.000 0.000 0.246 240 R C 2.029 178.418 176.300 0.148 0.000 1.161 240 R CA 1.840 58.013 56.100 0.122 0.000 0.997 240 R CB -0.999 29.363 30.300 0.104 0.000 0.870 240 R HN 0.647 nan 8.270 nan 0.000 0.465 241 L N -0.848 120.456 121.223 0.135 0.000 2.612 241 L HA 0.194 4.533 4.340 -0.000 0.000 0.230 241 L C 1.485 178.465 176.870 0.182 0.000 1.140 241 L CA 0.059 54.979 54.840 0.132 0.000 0.896 241 L CB -0.160 41.946 42.059 0.079 0.000 1.065 241 L HN 0.498 nan 8.230 nan 0.000 0.447 242 H N -0.293 118.841 119.070 0.106 0.000 5.156 242 H HA 0.298 4.854 4.556 -0.000 0.000 0.174 242 H C 1.507 176.943 175.328 0.180 0.000 1.325 242 H CA 0.509 56.631 56.048 0.124 0.000 0.402 242 H CB -0.065 29.741 29.762 0.073 0.000 1.600 242 H HN -0.151 nan 8.280 nan 0.000 0.311 243 G N -0.599 108.247 108.800 0.076 0.000 2.534 243 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 243 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 243 G C 1.414 176.445 174.900 0.219 0.000 1.128 243 G CA 0.625 45.767 45.100 0.070 0.000 0.784 243 G HN 0.582 nan 8.290 nan 0.000 0.542 244 G N 0.633 109.541 108.800 0.180 0.000 2.625 244 G HA2 0.161 4.120 3.960 -0.000 0.000 0.214 244 G HA3 0.161 4.120 3.960 -0.000 0.000 0.214 244 G C 1.711 176.758 174.900 0.244 0.000 1.132 244 G CA 1.144 46.365 45.100 0.201 0.000 0.782 244 G HN 0.529 nan 8.290 nan 0.000 0.538 245 A N 2.112 125.093 122.820 0.267 0.000 1.897 245 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 245 A C 2.290 180.042 177.584 0.281 0.000 1.181 245 A CA 1.891 54.088 52.037 0.268 0.000 0.620 245 A CB -0.443 18.718 19.000 0.269 0.000 0.821 245 A HN 0.507 nan 8.150 nan 0.000 0.443 246 N N 0.725 119.607 118.700 0.304 0.000 2.104 246 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 246 N C 1.548 177.310 175.510 0.419 0.000 1.024 246 N CA 1.921 55.152 53.050 0.302 0.000 0.853 246 N CB -0.824 37.810 38.487 0.245 0.000 1.008 246 N HN 0.709 nan 8.380 nan 0.000 0.424 247 E N 0.457 120.907 120.200 0.417 0.000 2.038 247 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 247 E C 1.816 178.505 176.600 0.149 0.000 1.000 247 E CA 1.419 57.954 56.400 0.226 0.000 0.803 247 E CB -0.302 29.511 29.700 0.189 0.000 0.750 247 E HN 0.472 nan 8.360 nan 0.000 0.448 248 A N 0.585 123.556 122.820 0.252 0.000 1.969 248 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 248 A C 2.397 180.135 177.584 0.257 0.000 1.169 248 A CA 1.210 53.417 52.037 0.283 0.000 0.635 248 A CB -0.535 18.623 19.000 0.264 0.000 0.810 248 A HN 0.239 nan 8.150 nan 0.000 0.445 249 V N -0.671 119.390 119.914 0.244 0.000 2.287 249 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 249 V C 2.564 178.723 176.094 0.108 0.000 1.053 249 V CA 2.448 64.891 62.300 0.239 0.000 1.027 249 V CB -0.584 31.395 31.823 0.261 0.000 0.646 249 V HN 0.651 nan 8.190 nan 0.000 0.447 250 M N -1.025 118.599 119.600 0.040 0.000 2.175 250 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 250 M C 2.051 178.241 176.300 -0.184 0.000 1.063 250 M CA 1.675 56.887 55.300 -0.147 0.000 1.119 250 M CB -0.796 31.728 32.600 -0.127 0.000 1.377 250 M HN 0.361 nan 8.290 nan 0.000 0.415 251 H N 0.022 119.060 119.070 -0.053 0.000 2.387 251 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 251 H C 1.579 176.901 175.328 -0.011 0.000 1.090 251 H CA 1.747 57.778 56.048 -0.028 0.000 1.332 251 H CB -0.368 29.415 29.762 0.034 0.000 1.386 251 H HN 0.387 nan 8.280 nan 0.000 0.516 252 D N 0.090 120.573 120.400 0.139 0.000 2.117 252 D HA -0.111 4.528 4.640 -0.000 0.000 0.197 252 D C 2.210 178.370 176.300 -0.235 0.000 0.987 252 D CA 0.749 54.751 54.000 0.004 0.000 0.829 252 D CB -0.188 40.663 40.800 0.085 0.000 0.961 252 D HN 0.317 nan 8.370 nan 0.000 0.460 253 M N -0.250 119.262 119.600 -0.147 0.000 2.557 253 M HA 0.024 4.503 4.480 -0.000 0.000 0.259 253 M C 1.809 178.112 176.300 0.004 0.000 1.086 253 M CA 0.572 55.808 55.300 -0.107 0.000 1.096 253 M CB 0.250 32.803 32.600 -0.078 0.000 1.424 253 M HN 0.039 nan 8.290 nan 0.000 0.488 254 I N 0.118 120.658 120.570 -0.050 0.000 2.731 254 I HA -0.093 4.077 4.170 -0.000 0.000 0.260 254 I C 2.840 178.982 176.117 0.041 0.000 1.138 254 I CA 0.993 62.313 61.300 0.034 0.000 1.461 254 I CB -0.438 37.554 38.000 -0.012 0.000 1.128 254 I HN 0.298 nan 8.210 nan 0.000 0.438 255 E N 1.461 121.668 120.200 0.012 0.000 2.204 255 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 255 E C 1.876 178.442 176.600 -0.057 0.000 0.989 255 E CA 1.113 57.531 56.400 0.030 0.000 0.824 255 E CB -0.748 29.023 29.700 0.118 0.000 0.756 255 E HN 0.508 nan 8.360 nan 0.000 0.477 256 I N -1.133 119.294 120.570 -0.237 0.000 2.141 256 I HA 0.184 4.354 4.170 -0.000 0.000 0.236 256 I C 2.510 178.589 176.117 -0.064 0.000 1.071 256 I CA 1.475 62.617 61.300 -0.264 0.000 1.345 256 I CB -0.086 37.655 38.000 -0.432 0.000 1.066 256 I HN 0.549 nan 8.210 nan 0.000 0.406 257 G N -0.049 108.746 108.800 -0.010 0.000 5.005 257 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 257 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 257 G C 0.164 175.029 174.900 -0.060 0.000 1.536 257 G CA 0.181 45.287 45.100 0.009 0.000 1.060 257 G HN 0.590 nan 8.290 nan 0.000 0.683 258 D N 1.920 122.290 120.400 -0.051 0.000 2.326 258 D HA 0.720 5.359 4.640 -0.000 0.000 0.251 258 D C -0.904 175.369 176.300 -0.045 0.000 1.023 258 D CA -0.507 53.451 54.000 -0.070 0.000 0.966 258 D CB 0.719 41.493 40.800 -0.044 0.000 1.156 258 D HN 0.270 nan 8.370 nan 0.000 0.494 259 P HA 0.050 nan 4.420 nan 0.000 0.223 259 P C 1.575 178.883 177.300 0.014 0.000 1.151 259 P CA 1.635 64.730 63.100 -0.008 0.000 0.787 259 P CB 0.207 31.899 31.700 -0.013 0.000 0.788 260 A N 0.083 122.907 122.820 0.006 0.000 1.972 260 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 260 A C 1.781 179.390 177.584 0.041 0.000 1.169 260 A CA 1.384 53.433 52.037 0.020 0.000 0.635 260 A CB -1.051 17.956 19.000 0.011 0.000 0.810 260 A HN 0.148 nan 8.150 nan 0.000 0.446 261 N N -0.050 118.678 118.700 0.047 0.000 2.313 261 N HA 0.268 5.008 4.740 -0.000 0.000 0.207 261 N C 1.317 176.907 175.510 0.133 0.000 1.141 261 N CA 0.728 53.829 53.050 0.085 0.000 0.830 261 N CB 0.198 38.734 38.487 0.082 0.000 1.008 261 N HN 0.475 nan 8.380 nan 0.000 0.481 262 A N 1.734 124.619 122.820 0.108 0.000 1.825 262 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 262 A C 2.587 180.285 177.584 0.189 0.000 1.206 262 A CA 2.211 54.335 52.037 0.145 0.000 0.609 262 A CB -0.894 18.168 19.000 0.103 0.000 0.851 262 A HN 0.358 nan 8.150 nan 0.000 0.445 263 R N -1.276 119.296 120.500 0.120 0.000 2.112 263 R HA -0.189 4.150 4.340 -0.000 0.000 0.242 263 R C 2.372 178.734 176.300 0.103 0.000 1.137 263 R CA 3.435 59.590 56.100 0.091 0.000 0.944 263 R CB -2.044 28.290 30.300 0.057 0.000 0.857 263 R HN 0.904 nan 8.270 nan 0.000 0.435 264 E N -0.753 119.515 120.200 0.113 0.000 2.085 264 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 264 E C 1.861 178.539 176.600 0.130 0.000 0.994 264 E CA 1.479 57.939 56.400 0.101 0.000 0.801 264 E CB -1.027 28.731 29.700 0.097 0.000 0.743 264 E HN 0.888 nan 8.360 nan 0.000 0.453 265 W N 0.731 122.046 121.300 0.024 0.000 2.355 265 W HA -0.059 4.601 4.660 -0.000 0.000 0.309 265 W C 2.728 179.261 176.519 0.023 0.000 1.206 265 W CA 3.351 60.716 57.345 0.033 0.000 1.284 265 W CB -0.370 29.123 29.460 0.054 0.000 1.145 265 W HN 0.400 nan 8.180 nan 0.000 0.502 266 L N 0.593 121.908 121.223 0.153 0.000 2.023 266 L HA 0.063 4.402 4.340 -0.000 0.000 0.205 266 L C 2.408 179.191 176.870 -0.144 0.000 1.073 266 L CA 3.487 58.295 54.840 -0.053 0.000 0.745 266 L CB -2.478 39.652 42.059 0.118 0.000 0.900 266 L HN 0.218 nan 8.230 nan 0.000 0.435 267 R N -0.029 120.432 120.500 -0.064 0.000 2.119 267 R HA -0.085 4.255 4.340 -0.000 0.000 0.246 267 R C 2.633 178.870 176.300 -0.106 0.000 1.146 267 R CA 3.007 59.065 56.100 -0.070 0.000 0.962 267 R CB -1.818 28.463 30.300 -0.032 0.000 0.863 267 R HN 1.337 nan 8.270 nan 0.000 0.442 268 A N 0.248 122.987 122.820 -0.135 0.000 1.858 268 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 268 A C 2.738 180.197 177.584 -0.208 0.000 1.190 268 A CA 2.998 54.942 52.037 -0.156 0.000 0.617 268 A CB -0.891 18.012 19.000 -0.160 0.000 0.827 268 A HN 0.780 nan 8.150 nan 0.000 0.443 269 K N -0.847 119.352 120.400 -0.336 0.000 2.283 269 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 269 K C 1.787 178.260 176.600 -0.212 0.000 1.048 269 K CA 1.533 57.617 56.287 -0.339 0.000 0.948 269 K CB -0.880 31.271 32.500 -0.581 0.000 0.742 269 K HN 0.333 nan 8.250 nan 0.000 0.458 270 L N 0.182 121.297 121.223 -0.179 0.000 2.056 270 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 270 L C 2.985 179.800 176.870 -0.091 0.000 1.078 270 L CA 1.775 56.544 54.840 -0.119 0.000 0.749 270 L CB -0.500 41.496 42.059 -0.104 0.000 0.901 270 L HN 0.415 nan 8.230 nan 0.000 0.433 271 A N -0.577 122.188 122.820 -0.092 0.000 1.930 271 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 271 A C 2.145 179.690 177.584 -0.065 0.000 1.175 271 A CA 1.144 53.140 52.037 -0.069 0.000 0.627 271 A CB -0.398 18.564 19.000 -0.063 0.000 0.815 271 A HN 0.382 nan 8.150 nan 0.000 0.443 272 R N -0.794 119.658 120.500 -0.081 0.000 2.335 272 R HA 0.229 4.569 4.340 -0.000 0.000 0.223 272 R C 0.876 177.139 176.300 -0.061 0.000 0.940 272 R CA 0.629 56.688 56.100 -0.069 0.000 1.086 272 R CB -0.591 29.661 30.300 -0.080 0.000 1.073 272 R HN 0.473 nan 8.270 nan 0.000 0.504 273 K N 1.463 121.826 120.400 -0.062 0.000 3.003 273 K HA -0.261 4.059 4.320 -0.000 0.000 0.257 273 K C -0.168 176.406 176.600 -0.044 0.000 0.958 273 K CA 1.867 58.124 56.287 -0.049 0.000 0.707 273 K CB -2.492 29.987 32.500 -0.035 0.000 1.279 273 K HN 0.592 nan 8.250 nan 0.000 0.479 274 E N -0.246 119.918 120.200 -0.060 0.000 2.366 274 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 274 E C 0.244 176.827 176.600 -0.028 0.000 1.051 274 E CA -0.647 55.726 56.400 -0.045 0.000 0.884 274 E CB 0.883 30.539 29.700 -0.072 0.000 1.006 274 E HN 0.458 nan 8.360 nan 0.000 0.417 275 K N 1.875 122.280 120.400 0.009 0.000 2.258 275 K HA 0.149 4.468 4.320 -0.000 0.000 0.264 275 K C -0.535 176.107 176.600 0.071 0.000 1.007 275 K CA -0.305 56.006 56.287 0.040 0.000 0.941 275 K CB 0.498 33.034 32.500 0.060 0.000 0.966 275 K HN 0.302 nan 8.250 nan 0.000 0.480 276 I N 4.724 125.358 120.570 0.107 0.000 2.339 276 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 276 I C -0.130 176.149 176.117 0.270 0.000 0.994 276 I CA -0.714 60.701 61.300 0.192 0.000 1.191 276 I CB 1.246 39.337 38.000 0.152 0.000 1.343 276 I HN 0.604 nan 8.210 nan 0.000 0.458 277 M N 4.751 124.533 119.600 0.303 0.000 2.246 277 M HA 0.253 4.732 4.480 -0.000 0.000 0.350 277 M C 1.220 177.694 176.300 0.291 0.000 1.406 277 M CA 0.314 55.786 55.300 0.287 0.000 1.089 277 M CB -0.243 32.535 32.600 0.297 0.000 1.782 277 M HN 0.923 nan 8.290 nan 0.000 0.457 278 G N 3.100 111.999 108.800 0.164 0.000 2.179 278 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 278 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 278 G C -0.373 174.152 174.900 -0.624 0.000 0.990 278 G CA -0.617 44.423 45.100 -0.100 0.000 0.646 278 G HN 0.550 nan 8.290 nan 0.000 0.517 279 F N 0.322 120.246 119.950 -0.042 0.000 2.557 279 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 279 F C 0.543 176.363 175.800 0.032 0.000 1.141 279 F CA -0.143 57.823 58.000 -0.056 0.000 0.922 279 F CB 2.477 41.394 39.000 -0.138 0.000 1.194 279 F HN 0.975 nan 8.300 nan 0.000 0.443 280 G N 2.323 111.258 108.800 0.225 0.000 2.957 280 G HA2 0.255 4.215 3.960 -0.000 0.000 0.636 280 G HA3 0.255 4.215 3.960 -0.000 0.000 0.636 280 G C -2.323 172.723 174.900 0.244 0.000 1.401 280 G CA -0.954 44.261 45.100 0.191 0.000 0.941 280 G HN 0.939 nan 8.290 nan 0.000 0.610 281 H N 1.656 120.794 119.070 0.112 0.000 3.029 281 H HA 0.416 4.971 4.556 -0.000 0.000 0.358 281 H C 1.121 176.491 175.328 0.069 0.000 1.129 281 H CA -0.758 55.366 56.048 0.126 0.000 1.230 281 H CB 2.103 31.997 29.762 0.221 0.000 1.827 281 H HN 0.574 nan 8.280 nan 0.000 0.530 282 R N 2.661 123.053 120.500 -0.180 0.000 2.189 282 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 282 R C 0.436 176.747 176.300 0.019 0.000 1.092 282 R CA 1.748 57.795 56.100 -0.088 0.000 0.989 282 R CB -0.153 30.049 30.300 -0.163 0.000 0.876 282 R HN 0.374 nan 8.270 nan 0.000 0.457 283 V N -1.526 118.517 119.914 0.215 0.000 2.854 283 V HA 0.162 4.282 4.120 -0.000 0.000 0.236 283 V C -0.072 176.074 176.094 0.087 0.000 1.157 283 V CA -0.003 62.360 62.300 0.106 0.000 1.187 283 V CB -0.281 31.508 31.823 -0.057 0.000 0.949 283 V HN -0.011 nan 8.190 nan 0.000 0.488 284 Y N 1.665 122.104 120.300 0.233 0.000 2.531 284 Y HA 0.430 4.980 4.550 -0.000 0.000 0.347 284 Y C 1.428 177.327 175.900 -0.001 0.000 1.024 284 Y CA 0.346 58.448 58.100 0.004 0.000 1.306 284 Y CB 0.253 38.599 38.460 -0.191 0.000 1.149 284 Y HN 0.173 nan 8.280 nan 0.000 0.527 285 R N 1.553 122.093 120.500 0.068 0.000 2.206 285 R HA 0.109 4.449 4.340 -0.000 0.000 0.198 285 R C 0.087 176.106 176.300 -0.469 0.000 0.986 285 R CA 1.042 57.008 56.100 -0.223 0.000 1.029 285 R CB -0.322 29.767 30.300 -0.351 0.000 0.966 285 R HN 0.735 nan 8.270 nan 0.000 0.487 286 H N -0.402 118.734 119.070 0.110 0.000 2.386 286 H HA 0.449 5.004 4.556 -0.000 0.000 0.232 286 H C 0.025 175.364 175.328 0.020 0.000 1.416 286 H CA -0.306 55.778 56.048 0.060 0.000 1.285 286 H CB 0.154 29.946 29.762 0.050 0.000 1.625 286 H HN 0.706 nan 8.280 nan 0.000 0.521 287 G N 1.638 110.461 108.800 0.038 0.000 2.879 287 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 287 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 287 G C -0.800 173.884 174.900 -0.360 0.000 1.115 287 G CA -0.756 44.293 45.100 -0.085 0.000 0.770 287 G HN 0.443 nan 8.290 nan 0.000 0.601 288 D N 1.234 121.327 120.400 -0.512 0.000 2.312 288 D HA 0.428 5.068 4.640 -0.000 0.000 0.252 288 D C 1.567 177.447 176.300 -0.700 0.000 1.150 288 D CA 0.567 53.943 54.000 -1.040 0.000 0.870 288 D CB 1.553 42.001 40.800 -0.586 0.000 1.153 288 D HN 0.411 nan 8.370 nan 0.000 0.457 289 S N 3.601 118.825 115.700 -0.794 0.000 2.419 289 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 289 S C 1.509 175.999 174.600 -0.184 0.000 1.019 289 S CA 1.147 59.181 58.200 -0.275 0.000 0.982 289 S CB 0.069 63.248 63.200 -0.035 0.000 0.789 289 S HN 0.527 nan 8.310 nan 0.000 0.490 290 R N -0.202 120.173 120.500 -0.208 0.000 2.280 290 R HA 0.240 4.580 4.340 -0.000 0.000 0.195 290 R C 1.942 178.132 176.300 -0.184 0.000 0.935 290 R CA 0.381 56.378 56.100 -0.172 0.000 1.033 290 R CB -0.105 30.093 30.300 -0.169 0.000 0.964 290 R HN 0.249 nan 8.270 nan 0.000 0.489 291 V N 2.117 121.921 119.914 -0.184 0.000 2.343 291 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 291 V C -0.863 175.175 176.094 -0.094 0.000 1.051 291 V CA 1.878 64.100 62.300 -0.130 0.000 1.036 291 V CB -0.838 30.927 31.823 -0.096 0.000 0.654 291 V HN 0.201 nan 8.190 nan 0.000 0.451 292 P HA -0.111 nan 4.420 nan 0.000 0.214 292 P C 1.817 179.069 177.300 -0.080 0.000 1.162 292 P CA 1.811 64.874 63.100 -0.061 0.000 0.879 292 P CB -0.320 31.348 31.700 -0.054 0.000 0.786 293 T N -0.803 113.693 114.554 -0.097 0.000 2.699 293 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 293 T C 1.762 176.388 174.700 -0.124 0.000 1.036 293 T CA 1.699 63.738 62.100 -0.102 0.000 1.147 293 T CB -0.695 68.107 68.868 -0.109 0.000 0.862 293 T HN 0.016 nan 8.240 nan 0.000 0.446 294 M N 1.448 120.953 119.600 -0.158 0.000 2.288 294 M HA 0.155 4.635 4.480 -0.000 0.000 0.266 294 M C 2.422 178.603 176.300 -0.199 0.000 1.072 294 M CA 1.307 56.488 55.300 -0.198 0.000 1.132 294 M CB -0.704 31.734 32.600 -0.269 0.000 1.386 294 M HN 0.234 nan 8.290 nan 0.000 0.432 295 K N 0.466 120.761 120.400 -0.174 0.000 2.026 295 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 295 K C 2.030 178.528 176.600 -0.171 0.000 1.048 295 K CA 2.005 58.165 56.287 -0.212 0.000 0.929 295 K CB -1.063 31.369 32.500 -0.114 0.000 0.713 295 K HN 0.596 nan 8.250 nan 0.000 0.439 296 R N -0.240 120.192 120.500 -0.113 0.000 2.073 296 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 296 R C 2.820 179.067 176.300 -0.088 0.000 1.134 296 R CA 1.215 57.264 56.100 -0.085 0.000 0.952 296 R CB -0.630 29.632 30.300 -0.063 0.000 0.850 296 R HN 0.491 nan 8.270 nan 0.000 0.433 297 A N 1.874 124.636 122.820 -0.097 0.000 1.865 297 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 297 A C 2.180 179.707 177.584 -0.095 0.000 1.191 297 A CA 1.368 53.355 52.037 -0.083 0.000 0.623 297 A CB -0.642 18.306 19.000 -0.087 0.000 0.826 297 A HN 0.262 nan 8.150 nan 0.000 0.444 298 L N 0.122 121.257 121.223 -0.147 0.000 2.013 298 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 298 L C 2.094 178.887 176.870 -0.127 0.000 1.073 298 L CA 2.730 57.469 54.840 -0.169 0.000 0.753 298 L CB -0.940 40.941 42.059 -0.296 0.000 0.890 298 L HN 0.562 nan 8.230 nan 0.000 0.432 299 E N -0.720 119.404 120.200 -0.127 0.000 2.031 299 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 299 E C 2.287 178.855 176.600 -0.052 0.000 0.994 299 E CA 1.527 57.878 56.400 -0.082 0.000 0.800 299 E CB -0.189 29.468 29.700 -0.072 0.000 0.752 299 E HN 0.449 nan 8.360 nan 0.000 0.447 300 R N 0.235 120.705 120.500 -0.050 0.000 2.103 300 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 300 R C 2.381 178.662 176.300 -0.032 0.000 1.142 300 R CA 1.492 57.571 56.100 -0.036 0.000 0.960 300 R CB -0.506 29.775 30.300 -0.032 0.000 0.858 300 R HN 0.131 nan 8.270 nan 0.000 0.439 301 V N -0.065 119.828 119.914 -0.035 0.000 2.379 301 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 301 V C 2.457 178.540 176.094 -0.019 0.000 1.044 301 V CA 1.963 64.245 62.300 -0.030 0.000 1.036 301 V CB -0.931 30.875 31.823 -0.029 0.000 0.664 301 V HN 0.517 nan 8.190 nan 0.000 0.453 302 G N 0.559 109.352 108.800 -0.012 0.000 2.469 302 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 302 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 302 G C 1.773 176.677 174.900 0.006 0.000 1.136 302 G CA 1.852 46.962 45.100 0.016 0.000 0.759 302 G HN 0.583 nan 8.290 nan 0.000 0.562 303 T N -1.648 112.900 114.554 -0.011 0.000 3.023 303 T HA 0.067 4.416 4.350 -0.000 0.000 0.266 303 T C 1.895 176.584 174.700 -0.018 0.000 1.093 303 T CA 1.321 63.413 62.100 -0.014 0.000 1.129 303 T CB 0.097 68.955 68.868 -0.018 0.000 0.899 303 T HN 0.075 nan 8.240 nan 0.000 0.491 304 V N 0.238 120.139 119.914 -0.023 0.000 3.578 304 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 304 V C 1.868 177.938 176.094 -0.039 0.000 1.376 304 V CA -0.112 62.168 62.300 -0.033 0.000 1.083 304 V CB -0.222 31.577 31.823 -0.039 0.000 0.911 304 V HN 0.282 nan 8.190 nan 0.000 0.433 305 R N 0.360 120.846 120.500 -0.024 0.000 2.565 305 R HA 0.216 4.556 4.340 -0.000 0.000 0.347 305 R C 0.047 176.358 176.300 0.017 0.000 1.010 305 R CA 0.129 56.216 56.100 -0.022 0.000 1.126 305 R CB -0.037 30.242 30.300 -0.034 0.000 1.331 305 R HN 0.489 nan 8.270 nan 0.000 0.552 306 D N 0.550 120.959 120.400 0.014 0.000 2.956 306 D HA -0.135 4.504 4.640 -0.000 0.000 0.240 306 D C 0.189 176.517 176.300 0.046 0.000 1.141 306 D CA 1.156 55.164 54.000 0.013 0.000 0.820 306 D CB -1.085 39.715 40.800 0.000 0.000 0.988 306 D HN 0.455 nan 8.370 nan 0.000 0.417 307 G N 1.128 109.967 108.800 0.064 0.000 4.379 307 G HA2 0.201 4.161 3.960 -0.000 0.000 0.290 307 G HA3 0.201 4.161 3.960 -0.000 0.000 0.290 307 G C 0.801 175.715 174.900 0.022 0.000 1.065 307 G CA 0.222 45.409 45.100 0.144 0.000 0.833 307 G HN 0.253 nan 8.290 nan 0.000 0.512 308 Q N 0.872 120.634 119.800 -0.062 0.000 2.096 308 Q HA -0.050 4.289 4.340 -0.000 0.000 0.204 308 Q C 2.449 178.357 176.000 -0.153 0.000 0.982 308 Q CA 1.426 57.185 55.803 -0.073 0.000 0.850 308 Q CB -0.218 28.478 28.738 -0.069 0.000 0.901 308 Q HN 0.475 nan 8.270 nan 0.000 0.422 309 R N -0.969 119.323 120.500 -0.347 0.000 2.154 309 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 309 R C 1.492 177.488 176.300 -0.507 0.000 1.155 309 R CA 1.987 57.753 56.100 -0.557 0.000 0.979 309 R CB -0.339 29.410 30.300 -0.919 0.000 0.869 309 R HN 0.462 nan 8.270 nan 0.000 0.452 310 W N -0.507 120.790 121.300 -0.005 0.000 2.588 310 W HA 0.125 4.785 4.660 -0.000 0.000 0.277 310 W C 1.948 178.463 176.519 -0.006 0.000 1.221 310 W CA -0.456 56.874 57.345 -0.024 0.000 1.355 310 W CB -0.239 29.202 29.460 -0.032 0.000 1.083 310 W HN -0.043 nan 8.180 nan 0.000 0.581 311 L N 0.531 121.856 121.223 0.170 0.000 2.131 311 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 311 L C 1.868 178.831 176.870 0.155 0.000 1.092 311 L CA 1.091 55.999 54.840 0.114 0.000 0.759 311 L CB -0.562 41.524 42.059 0.045 0.000 0.903 311 L HN -0.041 nan 8.230 nan 0.000 0.435 312 D N 0.376 120.832 120.400 0.092 0.000 2.077 312 D HA -0.136 4.503 4.640 -0.000 0.000 0.196 312 D C 2.257 178.631 176.300 0.123 0.000 0.986 312 D CA 1.237 55.284 54.000 0.079 0.000 0.829 312 D CB -0.171 40.634 40.800 0.008 0.000 0.983 312 D HN 0.226 nan 8.370 nan 0.000 0.453 313 I N 0.305 120.945 120.570 0.117 0.000 2.315 313 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 313 I C 2.254 178.510 176.117 0.232 0.000 1.125 313 I CA 0.957 62.346 61.300 0.147 0.000 1.392 313 I CB -0.313 37.771 38.000 0.140 0.000 1.065 313 I HN 0.050 nan 8.210 nan 0.000 0.424 314 Y N 1.927 122.297 120.300 0.117 0.000 2.062 314 Y HA -0.390 4.160 4.550 -0.000 0.000 0.272 314 Y C 3.061 179.120 175.900 0.266 0.000 1.117 314 Y CA 2.964 61.158 58.100 0.156 0.000 1.095 314 Y CB -0.886 37.580 38.460 0.010 0.000 0.985 314 Y HN 0.192 nan 8.280 nan 0.000 0.479 315 Q N 0.315 120.301 119.800 0.310 0.000 2.152 315 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 315 Q C 2.349 178.412 176.000 0.106 0.000 0.985 315 Q CA 2.711 58.627 55.803 0.188 0.000 0.863 315 Q CB -1.940 26.914 28.738 0.194 0.000 0.904 315 Q HN 0.729 nan 8.270 nan 0.000 0.422 316 V N 0.022 120.005 119.914 0.114 0.000 2.216 316 V HA -0.057 4.063 4.120 -0.000 0.000 0.243 316 V C 2.649 178.791 176.094 0.080 0.000 1.044 316 V CA 2.288 64.639 62.300 0.085 0.000 0.995 316 V CB -0.761 31.112 31.823 0.083 0.000 0.633 316 V HN 0.527 nan 8.190 nan 0.000 0.446 317 L N -0.002 121.298 121.223 0.129 0.000 2.261 317 L HA -0.046 4.294 4.340 -0.000 0.000 0.216 317 L C 2.566 179.450 176.870 0.023 0.000 1.114 317 L CA 1.913 56.831 54.840 0.131 0.000 0.777 317 L CB -0.494 41.739 42.059 0.290 0.000 0.910 317 L HN 0.503 nan 8.230 nan 0.000 0.440 318 A N -0.904 121.954 122.820 0.063 0.000 1.835 318 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 318 A C 2.455 180.011 177.584 -0.045 0.000 1.210 318 A CA 1.335 53.387 52.037 0.026 0.000 0.605 318 A CB -1.225 17.767 19.000 -0.012 0.000 0.860 318 A HN 0.435 nan 8.150 nan 0.000 0.447 319 A N -0.576 122.240 122.820 -0.007 0.000 1.884 319 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 319 A C 2.121 179.681 177.584 -0.040 0.000 1.197 319 A CA 2.904 54.935 52.037 -0.009 0.000 0.637 319 A CB -1.355 17.654 19.000 0.015 0.000 0.827 319 A HN 0.910 nan 8.150 nan 0.000 0.450 320 E N -1.134 119.042 120.200 -0.040 0.000 2.515 320 E HA 0.132 4.482 4.350 -0.000 0.000 0.201 320 E C 1.585 178.119 176.600 -0.110 0.000 1.071 320 E CA 1.258 57.629 56.400 -0.049 0.000 0.880 320 E CB -0.606 29.087 29.700 -0.011 0.000 0.828 320 E HN 0.713 nan 8.360 nan 0.000 0.540 321 M N -1.659 117.822 119.600 -0.199 0.000 2.338 321 M HA 0.339 4.819 4.480 -0.000 0.000 0.276 321 M C 2.508 178.665 176.300 -0.239 0.000 1.057 321 M CA 0.808 55.920 55.300 -0.314 0.000 1.079 321 M CB 0.720 32.910 32.600 -0.684 0.000 1.547 321 M HN 0.423 nan 8.290 nan 0.000 0.549 322 A N 0.353 123.082 122.820 -0.151 0.000 1.873 322 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 322 A C 2.185 179.738 177.584 -0.052 0.000 1.186 322 A CA 2.113 54.109 52.037 -0.069 0.000 0.616 322 A CB -0.620 18.366 19.000 -0.022 0.000 0.823 322 A HN 0.414 nan 8.150 nan 0.000 0.442 323 S N 0.083 115.753 115.700 -0.050 0.000 2.356 323 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 323 S C 2.221 176.795 174.600 -0.044 0.000 1.032 323 S CA 1.308 59.487 58.200 -0.036 0.000 1.005 323 S CB -0.464 62.718 63.200 -0.029 0.000 0.867 323 S HN 0.798 nan 8.310 nan 0.000 0.449 324 A N 0.762 123.542 122.820 -0.066 0.000 2.119 324 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 324 A C 2.101 179.643 177.584 -0.070 0.000 1.152 324 A CA 1.642 53.639 52.037 -0.067 0.000 0.708 324 A CB -0.382 18.571 19.000 -0.079 0.000 0.805 324 A HN 0.626 nan 8.150 nan 0.000 0.460 325 T N -7.437 107.068 114.554 -0.081 0.000 3.051 325 T HA 0.420 4.770 4.350 -0.000 0.000 0.254 325 T C 1.483 176.157 174.700 -0.044 0.000 0.916 325 T CA 1.076 63.135 62.100 -0.068 0.000 0.894 325 T CB 0.159 68.971 68.868 -0.094 0.000 1.251 325 T HN 1.655 nan 8.240 nan 0.000 0.517 326 G N 1.960 110.735 108.800 -0.042 0.000 2.205 326 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.261 326 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.261 326 G C 0.018 174.918 174.900 -0.001 0.000 0.980 326 G CA 0.180 45.273 45.100 -0.011 0.000 0.632 326 G HN 0.716 nan 8.290 nan 0.000 0.533 327 I N 1.657 122.218 120.570 -0.015 0.000 2.395 327 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 327 I C 1.005 177.184 176.117 0.104 0.000 1.023 327 I CA -0.668 60.653 61.300 0.035 0.000 1.350 327 I CB 1.053 39.081 38.000 0.046 0.000 1.409 327 I HN -0.014 nan 8.210 nan 0.000 0.507 328 L N 7.347 128.659 121.223 0.148 0.000 2.416 328 L HA 0.461 4.801 4.340 -0.000 0.000 0.262 328 L C -2.050 174.956 176.870 0.226 0.000 1.093 328 L CA -1.905 53.050 54.840 0.190 0.000 0.801 328 L CB 1.045 43.155 42.059 0.084 0.000 1.191 328 L HN 0.322 nan 8.230 nan 0.000 0.459 329 P HA 0.030 nan 4.420 nan 0.000 0.268 329 P C -1.485 175.683 177.300 -0.220 0.000 1.204 329 P CA -0.223 62.590 63.100 -0.478 0.000 0.768 329 P CB 0.197 31.702 31.700 -0.324 0.000 0.842 330 N N 2.423 120.992 118.700 -0.218 0.000 2.482 330 N HA 0.115 4.854 4.740 -0.000 0.000 0.279 330 N C 0.952 176.439 175.510 -0.039 0.000 1.182 330 N CA -0.857 52.157 53.050 -0.061 0.000 0.969 330 N CB 0.013 38.565 38.487 0.108 0.000 1.201 330 N HN 0.136 nan 8.380 nan 0.000 0.523 331 L N -0.045 121.143 121.223 -0.058 0.000 2.089 331 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 331 L C 1.031 177.834 176.870 -0.112 0.000 1.079 331 L CA 1.955 56.715 54.840 -0.133 0.000 0.758 331 L CB -0.909 41.011 42.059 -0.232 0.000 0.891 331 L HN 0.626 nan 8.230 nan 0.000 0.433 332 D N -1.172 119.245 120.400 0.028 0.000 2.271 332 D HA -0.250 4.390 4.640 -0.000 0.000 0.207 332 D C 1.894 178.239 176.300 0.075 0.000 0.983 332 D CA 1.398 55.449 54.000 0.085 0.000 0.878 332 D CB -0.111 40.811 40.800 0.202 0.000 0.920 332 D HN 0.431 nan 8.370 nan 0.000 0.479 333 F N 1.916 121.806 119.950 -0.102 0.000 2.060 333 F HA -0.071 4.456 4.527 -0.000 0.000 0.295 333 F C -0.768 175.051 175.800 0.032 0.000 1.120 333 F CA 0.823 58.783 58.000 -0.067 0.000 1.205 333 F CB -1.211 37.644 39.000 -0.240 0.000 0.986 333 F HN -0.043 nan 8.300 nan 0.000 0.470 334 P HA -0.079 nan 4.420 nan 0.000 0.221 334 P C 1.511 178.597 177.300 -0.357 0.000 1.150 334 P CA 1.749 64.677 63.100 -0.286 0.000 0.800 334 P CB -0.365 31.169 31.700 -0.278 0.000 0.787 335 T N -0.092 114.230 114.554 -0.387 0.000 2.720 335 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 335 T C 2.113 176.408 174.700 -0.675 0.000 1.037 335 T CA 1.906 63.628 62.100 -0.629 0.000 1.144 335 T CB -1.241 67.203 68.868 -0.708 0.000 0.864 335 T HN 0.192 nan 8.240 nan 0.000 0.444 336 G N 2.745 111.314 108.800 -0.385 0.000 2.586 336 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 336 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 336 G C -0.338 174.478 174.900 -0.140 0.000 1.216 336 G CA 1.085 46.073 45.100 -0.187 0.000 0.786 336 G HN 0.440 nan 8.290 nan 0.000 0.583 337 P HA 0.067 nan 4.420 nan 0.000 0.222 337 P C 1.966 179.210 177.300 -0.093 0.000 1.153 337 P CA 1.676 64.659 63.100 -0.195 0.000 0.798 337 P CB -0.057 31.504 31.700 -0.230 0.000 0.796 338 A N -0.212 122.511 122.820 -0.162 0.000 1.877 338 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 338 A C 2.237 179.872 177.584 0.084 0.000 1.186 338 A CA 1.340 53.329 52.037 -0.082 0.000 0.620 338 A CB -1.871 17.036 19.000 -0.155 0.000 0.822 338 A HN 0.045 nan 8.150 nan 0.000 0.443 339 Y N -1.881 118.325 120.300 -0.157 0.000 2.224 339 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 339 Y C 2.270 178.236 175.900 0.111 0.000 1.146 339 Y CA 0.610 58.667 58.100 -0.071 0.000 1.182 339 Y CB -1.361 36.657 38.460 -0.737 0.000 0.983 339 Y HN 0.547 nan 8.280 nan 0.000 0.524 340 Y N 0.125 120.562 120.300 0.229 0.000 2.145 340 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 340 Y C 2.233 178.141 175.900 0.014 0.000 1.145 340 Y CA 1.459 59.691 58.100 0.220 0.000 1.148 340 Y CB -0.597 37.841 38.460 -0.037 0.000 0.981 340 Y HN 0.010 nan 8.280 nan 0.000 0.507 341 L N -0.662 120.577 121.223 0.027 0.000 2.141 341 L HA -0.238 4.101 4.340 -0.000 0.000 0.209 341 L C 2.361 179.123 176.870 -0.180 0.000 1.094 341 L CA 1.261 56.069 54.840 -0.054 0.000 0.763 341 L CB -0.385 41.695 42.059 0.034 0.000 0.908 341 L HN 0.312 nan 8.230 nan 0.000 0.437 342 M N -1.218 118.257 119.600 -0.209 0.000 2.460 342 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 342 M C 1.487 177.398 176.300 -0.649 0.000 1.071 342 M CA 1.339 56.385 55.300 -0.423 0.000 1.096 342 M CB -0.081 32.224 32.600 -0.490 0.000 1.408 342 M HN 0.468 nan 8.290 nan 0.000 0.463 343 G N -0.657 107.869 108.800 -0.457 0.000 2.192 343 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.193 343 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.193 343 G C -0.119 174.829 174.900 0.080 0.000 0.999 343 G CA -0.779 44.114 45.100 -0.344 0.000 0.659 343 G HN 0.246 nan 8.290 nan 0.000 0.503 344 F N 2.321 122.440 119.950 0.281 0.000 2.529 344 F HA 0.455 4.982 4.527 -0.000 0.000 0.365 344 F C 1.010 176.999 175.800 0.314 0.000 1.102 344 F CA -0.960 57.244 58.000 0.339 0.000 1.271 344 F CB 0.261 39.502 39.000 0.401 0.000 1.120 344 F HN 0.003 nan 8.300 nan 0.000 0.579 345 D N 2.350 122.966 120.400 0.361 0.000 2.472 345 D HA 0.048 4.688 4.640 -0.000 0.000 0.237 345 D C 1.438 177.678 176.300 -0.101 0.000 1.141 345 D CA 0.419 54.491 54.000 0.120 0.000 0.875 345 D CB 0.634 41.465 40.800 0.052 0.000 1.192 345 D HN 0.402 nan 8.370 nan 0.000 0.450 346 I N 2.147 122.447 120.570 -0.449 0.000 2.286 346 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 346 I C 2.267 177.941 176.117 -0.739 0.000 1.115 346 I CA 0.904 61.466 61.300 -1.230 0.000 1.392 346 I CB -0.242 37.214 38.000 -0.906 0.000 1.065 346 I HN 0.457 nan 8.210 nan 0.000 0.418 347 A N -0.128 122.502 122.820 -0.316 0.000 2.076 347 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 347 A C 2.283 179.792 177.584 -0.125 0.000 1.160 347 A CA 1.923 53.855 52.037 -0.174 0.000 0.653 347 A CB -0.482 18.444 19.000 -0.123 0.000 0.801 347 A HN 0.404 nan 8.150 nan 0.000 0.455 348 S N -1.031 114.653 115.700 -0.027 0.000 2.557 348 S HA 0.220 4.690 4.470 -0.000 0.000 0.223 348 S C 0.929 175.701 174.600 0.287 0.000 0.969 348 S CA -0.399 57.857 58.200 0.093 0.000 0.927 348 S CB -0.281 62.967 63.200 0.080 0.000 0.806 348 S HN 0.493 nan 8.310 nan 0.000 0.489 349 F N 2.722 122.746 119.950 0.123 0.000 2.146 349 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 349 F C 2.628 178.573 175.800 0.242 0.000 1.096 349 F CA 0.849 59.007 58.000 0.263 0.000 1.275 349 F CB -1.586 37.600 39.000 0.311 0.000 1.008 349 F HN 0.175 nan 8.300 nan 0.000 0.480 350 T N 0.191 114.977 114.554 0.387 0.000 2.857 350 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 350 T C -0.601 174.198 174.700 0.165 0.000 1.048 350 T CA 0.921 63.188 62.100 0.279 0.000 1.139 350 T CB -1.283 67.736 68.868 0.252 0.000 0.874 350 T HN 0.098 nan 8.240 nan 0.000 0.455 351 P HA 0.073 nan 4.420 nan 0.000 0.218 351 P C 1.356 178.654 177.300 -0.002 0.000 1.149 351 P CA 0.757 63.892 63.100 0.059 0.000 0.817 351 P CB -0.224 31.502 31.700 0.044 0.000 0.785 352 I N -2.038 118.524 120.570 -0.013 0.000 2.286 352 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 352 I C 2.206 178.309 176.117 -0.023 0.000 1.115 352 I CA 1.117 62.334 61.300 -0.138 0.000 1.392 352 I CB -0.623 37.184 38.000 -0.322 0.000 1.065 352 I HN -0.096 nan 8.210 nan 0.000 0.418 353 F N 1.591 121.454 119.950 -0.144 0.000 2.126 353 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 353 F C 2.349 177.912 175.800 -0.394 0.000 1.096 353 F CA 1.322 59.087 58.000 -0.391 0.000 1.255 353 F CB -0.754 37.926 39.000 -0.532 0.000 0.997 353 F HN -0.169 nan 8.300 nan 0.000 0.479 354 V N 0.621 120.475 119.914 -0.101 0.000 2.287 354 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 354 V C 2.585 178.573 176.094 -0.176 0.000 1.053 354 V CA 2.280 64.442 62.300 -0.231 0.000 1.027 354 V CB -0.768 31.056 31.823 0.001 0.000 0.646 354 V HN 0.305 nan 8.190 nan 0.000 0.447 355 M N -0.044 119.498 119.600 -0.097 0.000 2.195 355 M HA -0.204 4.275 4.480 -0.000 0.000 0.260 355 M C 2.384 178.658 176.300 -0.044 0.000 1.066 355 M CA 2.263 57.528 55.300 -0.058 0.000 1.089 355 M CB -0.413 32.079 32.600 -0.181 0.000 1.377 355 M HN 0.480 nan 8.290 nan 0.000 0.411 356 S N -0.241 115.385 115.700 -0.122 0.000 2.371 356 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 356 S C 1.915 176.500 174.600 -0.025 0.000 1.040 356 S CA 0.635 58.785 58.200 -0.082 0.000 0.958 356 S CB -0.048 63.091 63.200 -0.102 0.000 0.860 356 S HN 0.313 nan 8.310 nan 0.000 0.487 357 R N 1.040 121.415 120.500 -0.208 0.000 2.237 357 R HA 0.169 4.509 4.340 -0.000 0.000 0.219 357 R C 1.853 177.731 176.300 -0.703 0.000 1.080 357 R CA 0.936 56.737 56.100 -0.499 0.000 0.995 357 R CB -1.264 28.549 30.300 -0.812 0.000 0.875 357 R HN 0.526 nan 8.270 nan 0.000 0.462 358 I N 0.820 121.112 120.570 -0.463 0.000 2.300 358 I HA -0.328 3.842 4.170 -0.000 0.000 0.252 358 I C 1.693 177.916 176.117 0.176 0.000 1.119 358 I CA 2.274 63.585 61.300 0.017 0.000 1.384 358 I CB -0.597 37.506 38.000 0.172 0.000 1.062 358 I HN 0.481 nan 8.210 nan 0.000 0.426 359 T N -2.202 112.380 114.554 0.047 0.000 2.674 359 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 359 T C 2.122 176.812 174.700 -0.015 0.000 1.039 359 T CA 1.049 63.097 62.100 -0.087 0.000 1.150 359 T CB -1.723 66.860 68.868 -0.474 0.000 0.864 359 T HN 0.389 nan 8.240 nan 0.000 0.427 360 G N 0.330 109.098 108.800 -0.053 0.000 2.446 360 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 360 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 360 G C 1.408 176.528 174.900 0.368 0.000 1.168 360 G CA 0.766 45.925 45.100 0.098 0.000 0.771 360 G HN 0.483 nan 8.290 nan 0.000 0.551 361 W N 1.729 123.143 121.300 0.190 0.000 2.318 361 W HA -0.132 4.528 4.660 -0.000 0.000 0.313 361 W C 3.077 179.702 176.519 0.177 0.000 1.221 361 W CA 2.387 59.825 57.345 0.156 0.000 1.266 361 W CB -1.428 28.080 29.460 0.081 0.000 1.150 361 W HN 0.390 nan 8.180 nan 0.000 0.496 362 T N -2.145 112.686 114.554 0.460 0.000 2.857 362 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 362 T C 2.019 176.897 174.700 0.297 0.000 1.048 362 T CA 1.608 63.907 62.100 0.332 0.000 1.139 362 T CB -0.820 68.235 68.868 0.311 0.000 0.874 362 T HN 0.008 nan 8.240 nan 0.000 0.455 363 A N 1.931 124.991 122.820 0.400 0.000 1.892 363 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 363 A C 2.375 180.020 177.584 0.102 0.000 1.188 363 A CA 1.734 53.924 52.037 0.255 0.000 0.631 363 A CB -1.190 17.892 19.000 0.138 0.000 0.822 363 A HN 0.682 nan 8.150 nan 0.000 0.447 364 H N -0.672 118.497 119.070 0.165 0.000 2.353 364 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 364 H C 2.186 177.547 175.328 0.055 0.000 1.090 364 H CA 1.784 57.899 56.048 0.111 0.000 1.327 364 H CB -0.233 29.588 29.762 0.098 0.000 1.383 364 H HN 0.497 nan 8.280 nan 0.000 0.508 365 I N 0.561 121.236 120.570 0.174 0.000 2.163 365 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 365 I C 2.667 178.805 176.117 0.036 0.000 1.085 365 I CA 1.239 62.578 61.300 0.065 0.000 1.347 365 I CB -0.185 37.834 38.000 0.032 0.000 1.044 365 I HN 0.182 nan 8.210 nan 0.000 0.408 366 M N -0.440 119.183 119.600 0.038 0.000 2.175 366 M HA -0.217 4.263 4.480 -0.000 0.000 0.264 366 M C 2.284 178.597 176.300 0.022 0.000 1.063 366 M CA 1.622 56.927 55.300 0.007 0.000 1.119 366 M CB -0.473 32.119 32.600 -0.013 0.000 1.377 366 M HN 0.200 nan 8.290 nan 0.000 0.415 367 E N 0.412 120.637 120.200 0.042 0.000 2.058 367 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 367 E C 2.028 178.664 176.600 0.061 0.000 0.997 367 E CA 1.591 58.022 56.400 0.051 0.000 0.801 367 E CB 0.050 29.785 29.700 0.059 0.000 0.746 367 E HN 0.307 nan 8.360 nan 0.000 0.450 368 Q N 0.352 120.191 119.800 0.064 0.000 2.061 368 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 368 Q C 1.865 177.878 176.000 0.021 0.000 0.984 368 Q CA 2.155 57.984 55.803 0.043 0.000 0.846 368 Q CB -0.486 28.259 28.738 0.012 0.000 0.902 368 Q HN 0.339 nan 8.270 nan 0.000 0.421 369 A N -0.643 122.182 122.820 0.009 0.000 1.933 369 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 369 A C 2.219 179.805 177.584 0.003 0.000 1.175 369 A CA 2.152 54.188 52.037 -0.002 0.000 0.628 369 A CB -1.087 17.905 19.000 -0.013 0.000 0.814 369 A HN 0.630 nan 8.150 nan 0.000 0.444 370 T N -3.438 111.122 114.554 0.009 0.000 3.067 370 T HA 0.452 4.802 4.350 -0.000 0.000 0.261 370 T C 0.644 175.355 174.700 0.018 0.000 1.110 370 T CA 0.801 62.907 62.100 0.010 0.000 1.113 370 T CB -0.032 68.841 68.868 0.008 0.000 0.917 370 T HN 0.887 nan 8.240 nan 0.000 0.499 371 A N 1.154 123.991 122.820 0.028 0.000 2.943 371 A HA 0.680 4.999 4.320 -0.000 0.000 0.327 371 A C -0.609 176.998 177.584 0.038 0.000 1.141 371 A CA -0.812 51.245 52.037 0.035 0.000 0.773 371 A CB 0.131 19.159 19.000 0.046 0.000 1.143 371 A HN 0.322 nan 8.150 nan 0.000 0.463 372 N N 0.732 119.447 118.700 0.026 0.000 2.370 372 N HA 0.828 5.567 4.740 -0.000 0.000 0.303 372 N C -0.636 174.886 175.510 0.021 0.000 1.103 372 N CA 0.189 53.251 53.050 0.021 0.000 0.848 372 N CB 1.757 40.248 38.487 0.006 0.000 1.235 372 N HN 0.784 nan 8.380 nan 0.000 0.496 373 A N 2.006 124.838 122.820 0.020 0.000 2.517 373 A HA 0.441 4.761 4.320 -0.000 0.000 0.297 373 A C -1.393 176.196 177.584 0.008 0.000 1.050 373 A CA -0.701 51.346 52.037 0.017 0.000 0.694 373 A CB 0.758 19.776 19.000 0.030 0.000 1.277 373 A HN 0.716 nan 8.150 nan 0.000 0.400 374 L N 2.487 123.709 121.223 -0.001 0.000 2.601 374 L HA 0.177 4.517 4.340 -0.000 0.000 0.277 374 L C -0.271 176.595 176.870 -0.006 0.000 1.219 374 L CA 0.823 55.655 54.840 -0.013 0.000 0.915 374 L CB -0.210 41.842 42.059 -0.012 0.000 1.160 374 L HN 0.492 nan 8.230 nan 0.000 0.494 375 I N 6.745 127.300 120.570 -0.025 0.000 2.281 375 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 375 I C 0.224 176.333 176.117 -0.013 0.000 1.085 375 I CA -0.125 61.168 61.300 -0.011 0.000 1.257 375 I CB -0.029 37.935 38.000 -0.059 0.000 1.430 375 I HN 0.505 nan 8.210 nan 0.000 0.489 376 R N 8.324 128.832 120.500 0.013 0.000 2.680 376 R HA 0.420 4.760 4.340 -0.000 0.000 0.278 376 R C -2.484 173.832 176.300 0.027 0.000 1.582 376 R CA -1.333 54.773 56.100 0.010 0.000 1.177 376 R CB 0.994 31.295 30.300 0.002 0.000 1.232 376 R HN 0.421 nan 8.270 nan 0.000 0.528 377 P HA 0.424 nan 4.420 nan 0.000 0.282 377 P C -0.376 176.944 177.300 0.033 0.000 1.287 377 P CA -0.578 62.549 63.100 0.044 0.000 0.792 377 P CB 1.282 33.018 31.700 0.061 0.000 1.163 378 L N -0.279 120.965 121.223 0.034 0.000 2.313 378 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 378 L C 0.537 177.429 176.870 0.037 0.000 1.010 378 L CA -0.754 54.104 54.840 0.031 0.000 0.814 378 L CB 1.746 43.821 42.059 0.027 0.000 1.304 378 L HN 0.526 nan 8.230 nan 0.000 0.441 379 S N -0.027 115.699 115.700 0.043 0.000 2.566 379 S HA 0.859 5.329 4.470 -0.000 0.000 0.298 379 S C -0.579 174.063 174.600 0.070 0.000 1.083 379 S CA -0.816 57.418 58.200 0.057 0.000 0.978 379 S CB 1.997 65.239 63.200 0.071 0.000 1.073 379 S HN 0.717 nan 8.310 nan 0.000 0.491 380 A N 1.351 124.215 122.820 0.072 0.000 2.306 380 A HA 0.645 4.964 4.320 -0.000 0.000 0.314 380 A C -1.179 176.487 177.584 0.138 0.000 1.164 380 A CA -0.586 51.503 52.037 0.087 0.000 0.822 380 A CB 0.291 19.321 19.000 0.050 0.000 1.130 380 A HN 0.910 nan 8.150 nan 0.000 0.496 381 Y N 1.924 122.226 120.300 0.003 0.000 2.330 381 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 381 Y C 0.707 176.606 175.900 -0.002 0.000 1.036 381 Y CA -0.846 57.256 58.100 0.004 0.000 1.125 381 Y CB 1.579 40.044 38.460 0.008 0.000 1.194 381 Y HN 0.835 nan 8.280 nan 0.000 0.469 382 C N 3.427 122.407 119.300 -0.533 0.000 2.969 382 C HA 0.828 5.288 4.460 -0.000 0.000 0.260 382 C C 0.734 175.356 174.990 -0.613 0.000 1.618 382 C CA 0.040 58.797 59.018 -0.434 0.000 1.774 382 C CB -1.137 26.471 27.740 -0.221 0.000 3.063 382 C HN 0.964 nan 8.230 nan 0.000 0.506 383 G N -0.574 107.489 108.800 -1.228 0.000 2.938 383 G HA2 0.478 4.438 3.960 -0.000 0.000 0.258 383 G HA3 0.478 4.438 3.960 -0.000 0.000 0.258 383 G C -0.733 173.966 174.900 -0.335 0.000 1.356 383 G CA -0.510 44.136 45.100 -0.757 0.000 1.052 383 G HN 0.582 nan 8.290 nan 0.000 0.550 384 H N 0.460 119.521 119.070 -0.014 0.000 3.094 384 H HA 0.310 4.865 4.556 -0.000 0.000 0.320 384 H C 1.148 176.599 175.328 0.205 0.000 1.000 384 H CA 0.911 57.010 56.048 0.086 0.000 1.413 384 H CB 0.221 30.035 29.762 0.086 0.000 1.405 384 H HN 0.724 nan 8.280 nan 0.000 0.586 385 E N 3.260 123.605 120.200 0.242 0.000 2.409 385 E HA 0.006 4.355 4.350 -0.000 0.000 0.257 385 E C 0.502 177.197 176.600 0.159 0.000 1.150 385 E CA -0.557 55.961 56.400 0.198 0.000 0.942 385 E CB 0.347 30.119 29.700 0.119 0.000 0.979 385 E HN 0.745 nan 8.360 nan 0.000 0.447 386 Q N 0.238 120.097 119.800 0.099 0.000 2.304 386 Q HA 0.139 4.479 4.340 -0.000 0.000 0.301 386 Q C 0.084 176.113 176.000 0.049 0.000 1.063 386 Q CA 0.605 56.442 55.803 0.055 0.000 0.947 386 Q CB 0.158 28.908 28.738 0.021 0.000 1.201 386 Q HN 0.660 nan 8.270 nan 0.000 0.389 387 R N 0.914 121.433 120.500 0.032 0.000 2.808 387 R HA 0.650 4.989 4.340 -0.000 0.000 0.272 387 R C -0.978 175.324 176.300 0.003 0.000 0.995 387 R CA -0.951 55.161 56.100 0.020 0.000 0.917 387 R CB 0.873 31.184 30.300 0.017 0.000 1.217 387 R HN 0.376 nan 8.270 nan 0.000 0.471 388 V N -0.152 119.762 119.914 0.001 0.000 2.644 388 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 388 V C 0.369 176.457 176.094 -0.010 0.000 1.053 388 V CA -1.095 61.202 62.300 -0.004 0.000 0.987 388 V CB 1.049 32.871 31.823 -0.001 0.000 1.006 388 V HN 0.648 nan 8.190 nan 0.000 0.472 389 L N 4.503 125.719 121.223 -0.012 0.000 2.490 389 L HA 0.268 4.608 4.340 -0.000 0.000 0.274 389 L C -1.429 175.434 176.870 -0.012 0.000 1.201 389 L CA -0.955 53.876 54.840 -0.015 0.000 0.869 389 L CB 0.309 42.360 42.059 -0.013 0.000 1.123 389 L HN 0.667 nan 8.230 nan 0.000 0.484 390 P HA 0.112 nan 4.420 nan 0.000 0.274 390 P C 0.097 177.393 177.300 -0.008 0.000 1.264 390 P CA -0.447 62.647 63.100 -0.009 0.000 0.795 390 P CB 0.327 32.021 31.700 -0.011 0.000 1.064 391 G N 0.000 108.796 108.800 -0.006 0.000 5.446 391 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 391 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 391 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 391 G HN 0.000 nan 8.290 nan 0.000 0.925