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 1h29_1_D DATA FIRST_RESID 38 DATA SEQUENCE PGEKRADLIE IGAMERFGKL DLPKVAFRHD QHTTAVTGMG KDCAACHKSK DATA SEQUENCE DGKMSLKFMR LDDNSAAELK EIYHANCIGC HTDLAKAGKK TGPQDGECRS DATA SEQUENCE CHNPKPSAAS SWKEIGFDKS LHYRHVASKA IKPVGDPQKN CGACHHVYDE DATA SEQUENCE ASKKLVWGKN KEDSCRACHG EKPVDKRPAL DTAAHTACIS CHMDVAKTKA DATA SEQUENCE ETGPVNCAGC HAPEAQAKFK VVREVPRLDR GQPDAALILP VPGKDXXXEM DATA SEQUENCE KGTMKPVAFD HKAHEAKAND CRTCHHVRID TCTACHTVNG TADSKFVQLE DATA SEQUENCE KAMHQPDSMR SCVGCHNTRV QQPTCAGCHG FIKPTKSDAQ CGVCHVAAPG DATA SEQUENCE FDAKQVXXXX LLNLKAEQRS QVAASMLSAR PQPKGTFDLN DIPEKVVIGS DATA SEQUENCE IAKEYQPSEF PHRKIVKTLI AGIGEDKLAA TFHIEKGTLC QGCHHNSPAS DATA SEQUENCE LTPPKCASCH GKXXXXXXGD RPGLKAAYHQ QCMGCHDRMK IEKPANTACV DATA SEQUENCE DCHKE 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.304 177.300 0.007 0.000 1.155 38 P CA 0.000 63.105 63.100 0.008 0.000 0.800 38 P CB 0.000 31.705 31.700 0.008 0.000 0.726 39 G N -0.866 107.939 108.800 0.009 0.000 2.315 39 G HA2 0.433 4.393 3.960 0.000 0.000 0.294 39 G HA3 0.433 4.393 3.960 0.000 0.000 0.294 39 G C -1.726 173.180 174.900 0.011 0.000 1.300 39 G CA -0.755 44.349 45.100 0.007 0.000 0.843 39 G HN 0.534 nan 8.290 nan 0.000 0.527 40 E N 0.312 120.518 120.200 0.009 0.000 2.390 40 E HA 0.246 4.596 4.350 0.000 0.000 0.261 40 E C -0.063 176.550 176.600 0.021 0.000 1.076 40 E CA -0.040 56.368 56.400 0.013 0.000 0.905 40 E CB 0.741 30.446 29.700 0.009 0.000 0.984 40 E HN 0.354 nan 8.360 nan 0.000 0.427 41 K N 3.521 123.937 120.400 0.026 0.000 2.249 41 K HA 0.314 4.634 4.320 0.000 0.000 0.280 41 K C -0.018 176.611 176.600 0.047 0.000 1.033 41 K CA -0.222 56.089 56.287 0.040 0.000 0.946 41 K CB 0.862 33.387 32.500 0.042 0.000 1.005 41 K HN 0.293 nan 8.250 nan 0.000 0.469 42 R N 1.039 121.578 120.500 0.064 0.000 2.854 42 R HA 0.472 4.812 4.340 0.000 0.000 0.271 42 R C -0.313 176.061 176.300 0.124 0.000 0.994 42 R CA -0.968 55.179 56.100 0.079 0.000 0.945 42 R CB 1.703 32.045 30.300 0.070 0.000 1.194 42 R HN 0.701 nan 8.270 nan 0.000 0.476 43 A N 0.707 123.616 122.820 0.148 0.000 2.465 43 A HA 0.041 4.361 4.320 0.000 0.000 0.255 43 A C 0.256 178.015 177.584 0.292 0.000 1.274 43 A CA 0.021 52.194 52.037 0.227 0.000 0.920 43 A CB -0.080 19.023 19.000 0.172 0.000 1.033 43 A HN 0.734 nan 8.150 nan 0.000 0.516 44 D N -0.286 120.243 120.400 0.216 0.000 2.599 44 D HA 0.154 4.794 4.640 0.000 0.000 0.249 44 D C -0.195 176.215 176.300 0.184 0.000 1.313 44 D CA -0.230 53.901 54.000 0.219 0.000 0.815 44 D CB -0.611 40.306 40.800 0.195 0.000 1.077 44 D HN 0.300 nan 8.370 nan 0.000 0.492 45 L N 0.999 122.310 121.223 0.147 0.000 2.410 45 L HA 0.360 4.700 4.340 0.000 0.000 0.273 45 L C 0.282 177.214 176.870 0.104 0.000 1.144 45 L CA -0.091 54.814 54.840 0.109 0.000 0.863 45 L CB 0.877 42.977 42.059 0.069 0.000 1.140 45 L HN -0.077 nan 8.230 nan 0.000 0.463 46 I N 3.294 123.961 120.570 0.161 0.000 2.406 46 I HA 0.236 4.406 4.170 0.000 0.000 0.290 46 I C 0.033 176.204 176.117 0.089 0.000 0.999 46 I CA -0.381 60.999 61.300 0.133 0.000 1.124 46 I CB 2.087 40.222 38.000 0.226 0.000 1.289 46 I HN 0.605 nan 8.210 nan 0.000 0.441 47 E N 7.040 127.252 120.200 0.020 0.000 2.081 47 E HA 0.389 4.739 4.350 0.000 0.000 0.281 47 E C -0.833 175.744 176.600 -0.038 0.000 0.986 47 E CA -0.598 55.798 56.400 -0.006 0.000 0.796 47 E CB 0.930 30.618 29.700 -0.019 0.000 1.085 47 E HN 0.472 nan 8.360 nan 0.000 0.398 48 I N 3.789 124.310 120.570 -0.082 0.000 2.308 48 I HA 0.250 4.420 4.170 0.000 0.000 0.293 48 I C 0.925 176.958 176.117 -0.139 0.000 1.078 48 I CA 0.066 61.268 61.300 -0.163 0.000 1.292 48 I CB 1.074 38.860 38.000 -0.355 0.000 1.423 48 I HN 0.636 nan 8.210 nan 0.000 0.493 49 G N 3.989 112.743 108.800 -0.075 0.000 5.084 49 G HA2 0.345 4.305 3.960 0.000 0.000 0.241 49 G HA3 0.345 4.305 3.960 0.000 0.000 0.241 49 G C 0.930 175.842 174.900 0.019 0.000 0.918 49 G CA 0.367 45.449 45.100 -0.031 0.000 0.754 49 G HN 0.699 nan 8.290 nan 0.000 0.478 50 A N 0.490 123.337 122.820 0.045 0.000 1.978 50 A HA -0.014 4.306 4.320 0.000 0.000 0.220 50 A C 2.100 179.823 177.584 0.232 0.000 1.170 50 A CA 1.393 53.519 52.037 0.148 0.000 0.636 50 A CB -0.240 18.908 19.000 0.247 0.000 0.810 50 A HN 0.442 nan 8.150 nan 0.000 0.448 51 M N -1.231 118.486 119.600 0.196 0.000 2.595 51 M HA 0.014 4.494 4.480 0.000 0.000 0.248 51 M C 1.720 178.157 176.300 0.227 0.000 1.119 51 M CA 0.613 56.078 55.300 0.275 0.000 1.079 51 M CB 0.003 32.682 32.600 0.132 0.000 1.472 51 M HN 0.537 nan 8.290 nan 0.000 0.501 52 E N 0.758 121.031 120.200 0.121 0.000 2.150 52 E HA -0.190 4.160 4.350 0.000 0.000 0.193 52 E C 1.962 178.586 176.600 0.040 0.000 0.985 52 E CA 0.959 57.399 56.400 0.066 0.000 0.814 52 E CB 0.172 29.888 29.700 0.027 0.000 0.752 52 E HN 0.360 nan 8.360 nan 0.000 0.466 53 R N -0.840 119.662 120.500 0.004 0.000 2.133 53 R HA -0.194 4.146 4.340 0.000 0.000 0.247 53 R C 1.618 177.747 176.300 -0.284 0.000 1.151 53 R CA 1.870 57.854 56.100 -0.192 0.000 0.971 53 R CB -0.126 29.959 30.300 -0.359 0.000 0.866 53 R HN 0.220 nan 8.270 nan 0.000 0.447 54 F N -1.778 118.175 119.950 0.005 0.000 2.582 54 F HA 0.331 4.858 4.527 0.000 0.000 0.290 54 F C 1.117 176.917 175.800 -0.000 0.000 1.115 54 F CA 0.538 58.540 58.000 0.003 0.000 1.445 54 F CB 0.793 39.797 39.000 0.006 0.000 1.126 54 F HN 0.094 nan 8.300 nan 0.000 0.574 55 G N -0.385 108.516 108.800 0.168 0.000 2.325 55 G HA2 0.128 4.088 3.960 0.000 0.000 0.297 55 G HA3 0.128 4.088 3.960 0.000 0.000 0.297 55 G C -1.483 173.455 174.900 0.064 0.000 1.448 55 G CA -1.175 43.979 45.100 0.090 0.000 0.838 55 G HN -0.256 nan 8.290 nan 0.000 0.579 56 K N 0.359 120.781 120.400 0.037 0.000 2.511 56 K HA 0.070 4.390 4.320 0.000 0.000 0.280 56 K C 0.442 177.053 176.600 0.019 0.000 1.008 56 K CA 0.179 56.480 56.287 0.023 0.000 1.050 56 K CB 0.127 32.635 32.500 0.013 0.000 0.889 56 K HN 0.364 nan 8.250 nan 0.000 0.484 57 L N 4.057 125.288 121.223 0.014 0.000 2.367 57 L HA 0.016 4.356 4.340 0.000 0.000 0.275 57 L C 1.428 178.290 176.870 -0.013 0.000 1.129 57 L CA -0.424 54.417 54.840 0.003 0.000 0.839 57 L CB 0.498 42.562 42.059 0.008 0.000 1.133 57 L HN 0.559 nan 8.230 nan 0.000 0.453 58 D N 2.356 122.737 120.400 -0.031 0.000 2.149 58 D HA 0.064 4.704 4.640 0.000 0.000 0.201 58 D C 0.478 176.741 176.300 -0.062 0.000 0.972 58 D CA 1.352 55.326 54.000 -0.044 0.000 0.835 58 D CB 0.265 41.032 40.800 -0.056 0.000 0.966 58 D HN 0.298 nan 8.370 nan 0.000 0.476 59 L N 0.044 121.209 121.223 -0.096 0.000 2.301 59 L HA 0.390 4.730 4.340 0.000 0.000 0.264 59 L C -2.258 174.604 176.870 -0.012 0.000 1.016 59 L CA -2.166 52.605 54.840 -0.115 0.000 0.821 59 L CB 1.872 43.704 42.059 -0.379 0.000 1.346 59 L HN -0.293 nan 8.230 nan 0.000 0.429 60 P HA 0.055 nan 4.420 nan 0.000 0.268 60 P C -0.951 176.429 177.300 0.134 0.000 1.208 60 P CA -0.188 62.960 63.100 0.080 0.000 0.777 60 P CB 0.367 32.117 31.700 0.082 0.000 0.875 61 K N 0.263 120.703 120.400 0.067 0.000 2.336 61 K HA 0.201 4.521 4.320 0.000 0.000 0.262 61 K C -0.498 176.111 176.600 0.015 0.000 0.992 61 K CA -0.211 56.097 56.287 0.035 0.000 0.927 61 K CB 0.197 32.697 32.500 -0.000 0.000 0.956 61 K HN 0.136 nan 8.250 nan 0.000 0.495 62 V N 2.285 122.161 119.914 -0.063 0.000 2.334 62 V HA 0.253 4.373 4.120 0.000 0.000 0.281 62 V C -0.062 175.999 176.094 -0.055 0.000 1.016 62 V CA -0.961 61.269 62.300 -0.117 0.000 0.832 62 V CB 0.990 32.652 31.823 -0.268 0.000 0.999 62 V HN 0.859 nan 8.190 nan 0.000 0.439 63 A N 5.456 128.274 122.820 -0.003 0.000 2.488 63 A HA 0.631 4.951 4.320 0.000 0.000 0.249 63 A C -0.839 176.823 177.584 0.130 0.000 1.083 63 A CA 0.193 52.260 52.037 0.051 0.000 0.768 63 A CB -0.040 18.980 19.000 0.034 0.000 1.017 63 A HN 0.838 nan 8.150 nan 0.000 0.496 64 F N 2.073 122.004 119.950 -0.031 0.000 2.573 64 F HA 0.556 5.083 4.527 0.000 0.000 0.316 64 F C -0.109 175.726 175.800 0.059 0.000 1.148 64 F CA -0.651 57.335 58.000 -0.023 0.000 0.940 64 F CB 1.737 40.662 39.000 -0.125 0.000 1.214 64 F HN 0.588 nan 8.300 nan 0.000 0.448 65 R N 5.356 125.636 120.500 -0.366 0.000 2.204 65 R HA 0.180 4.520 4.340 0.000 0.000 0.341 65 R C 1.048 177.160 176.300 -0.313 0.000 1.035 65 R CA -0.464 55.522 56.100 -0.190 0.000 0.887 65 R CB 0.549 30.789 30.300 -0.100 0.000 1.114 65 R HN 0.771 nan 8.270 nan 0.000 0.473 66 H N 2.411 121.419 119.070 -0.103 0.000 2.357 66 H HA -0.111 4.445 4.556 0.000 0.000 0.301 66 H C 0.478 175.855 175.328 0.082 0.000 1.082 66 H CA 1.792 57.884 56.048 0.073 0.000 1.342 66 H CB 0.682 30.602 29.762 0.263 0.000 1.389 66 H HN 0.566 nan 8.280 nan 0.000 0.511 67 D N 0.381 120.894 120.400 0.188 0.000 2.117 67 D HA -0.164 4.476 4.640 0.000 0.000 0.197 67 D C 2.250 178.563 176.300 0.021 0.000 0.987 67 D CA 0.766 54.841 54.000 0.124 0.000 0.829 67 D CB -0.392 40.477 40.800 0.116 0.000 0.961 67 D HN 0.477 nan 8.370 nan 0.000 0.460 68 Q N -0.353 119.425 119.800 -0.037 0.000 2.135 68 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 68 Q C 1.668 177.547 176.000 -0.201 0.000 0.981 68 Q CA 1.464 57.193 55.803 -0.123 0.000 0.856 68 Q CB 0.003 28.639 28.738 -0.170 0.000 0.902 68 Q HN 0.444 nan 8.270 nan 0.000 0.425 69 H N -0.793 118.138 119.070 -0.231 0.000 2.343 69 H HA -0.044 4.512 4.556 0.000 0.000 0.303 69 H C 2.352 177.627 175.328 -0.088 0.000 1.068 69 H CA 2.184 58.121 56.048 -0.184 0.000 1.359 69 H CB -0.131 29.460 29.762 -0.283 0.000 1.402 69 H HN 0.453 nan 8.280 nan 0.000 0.515 70 T N -2.037 112.527 114.554 0.017 0.000 2.746 70 T HA -0.238 4.113 4.350 0.000 0.000 0.267 70 T C 2.255 176.981 174.700 0.042 0.000 1.039 70 T CA 1.726 63.854 62.100 0.046 0.000 1.142 70 T CB -0.887 68.034 68.868 0.089 0.000 0.866 70 T HN 0.522 nan 8.240 nan 0.000 0.444 71 T N 1.362 115.928 114.554 0.021 0.000 2.746 71 T HA 0.028 4.378 4.350 0.000 0.000 0.267 71 T C 2.303 176.999 174.700 -0.007 0.000 1.039 71 T CA 1.512 63.617 62.100 0.009 0.000 1.142 71 T CB -0.889 67.979 68.868 0.001 0.000 0.866 71 T HN 0.505 nan 8.240 nan 0.000 0.444 72 A N 0.758 123.555 122.820 -0.037 0.000 1.908 72 A HA 0.056 4.376 4.320 0.000 0.000 0.218 72 A C 2.699 180.285 177.584 0.004 0.000 1.181 72 A CA 1.884 53.897 52.037 -0.040 0.000 0.627 72 A CB -1.138 17.802 19.000 -0.100 0.000 0.818 72 A HN 0.465 nan 8.150 nan 0.000 0.445 73 V N -0.377 119.556 119.914 0.031 0.000 2.307 73 V HA -0.220 3.900 4.120 0.000 0.000 0.245 73 V C 2.752 178.874 176.094 0.046 0.000 1.045 73 V CA 2.444 64.778 62.300 0.057 0.000 1.024 73 V CB -1.220 30.657 31.823 0.090 0.000 0.651 73 V HN 0.621 nan 8.190 nan 0.000 0.449 74 T N 0.514 115.094 114.554 0.044 0.000 2.624 74 T HA -0.225 4.125 4.350 0.000 0.000 0.268 74 T C 1.879 176.595 174.700 0.027 0.000 1.041 74 T CA 1.865 63.988 62.100 0.038 0.000 1.159 74 T CB -0.847 68.044 68.868 0.038 0.000 0.863 74 T HN 0.631 nan 8.240 nan 0.000 0.434 75 G N 2.023 110.834 108.800 0.018 0.000 2.450 75 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 75 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 75 G C 1.408 176.316 174.900 0.013 0.000 1.130 75 G CA 1.045 46.151 45.100 0.011 0.000 0.760 75 G HN 0.671 nan 8.290 nan 0.000 0.557 76 M N -0.686 118.926 119.600 0.019 0.000 2.568 76 M HA 0.444 4.924 4.480 0.000 0.000 0.226 76 M C 1.351 177.665 176.300 0.023 0.000 1.148 76 M CA 0.809 56.122 55.300 0.021 0.000 1.007 76 M CB 0.142 32.758 32.600 0.026 0.000 1.651 76 M HN 0.323 nan 8.290 nan 0.000 0.488 77 G N 1.377 110.191 108.800 0.023 0.000 2.141 77 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 77 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 77 G C -0.112 174.804 174.900 0.028 0.000 0.982 77 G CA 0.112 45.226 45.100 0.023 0.000 0.662 77 G HN 0.544 nan 8.290 nan 0.000 0.527 78 K N 0.137 120.558 120.400 0.035 0.000 2.354 78 K HA 0.655 4.975 4.320 0.000 0.000 0.238 78 K C -0.263 176.368 176.600 0.051 0.000 1.068 78 K CA -0.276 56.036 56.287 0.042 0.000 0.925 78 K CB 1.384 33.912 32.500 0.047 0.000 1.286 78 K HN 0.336 nan 8.250 nan 0.000 0.500 79 D N -1.794 118.642 120.400 0.060 0.000 2.798 79 D HA 0.096 4.736 4.640 0.000 0.000 0.308 79 D C 0.720 177.079 176.300 0.099 0.000 1.187 79 D CA -0.552 53.492 54.000 0.073 0.000 1.033 79 D CB 0.438 41.275 40.800 0.060 0.000 1.445 79 D HN 0.612 nan 8.370 nan 0.000 0.550 80 C N -0.275 119.102 119.300 0.127 0.000 2.522 80 C HA 0.417 4.877 4.460 0.000 0.000 0.271 80 C C 2.473 177.566 174.990 0.172 0.000 1.425 80 C CA 0.356 59.492 59.018 0.195 0.000 1.751 80 C CB -1.601 26.297 27.740 0.262 0.000 1.775 80 C HN 0.642 nan 8.230 nan 0.000 0.557 81 A N 1.392 124.274 122.820 0.104 0.000 2.070 81 A HA 0.191 4.511 4.320 0.000 0.000 0.220 81 A C 2.413 180.013 177.584 0.026 0.000 1.159 81 A CA 1.621 53.697 52.037 0.065 0.000 0.656 81 A CB -0.674 18.350 19.000 0.041 0.000 0.800 81 A HN 0.668 nan 8.150 nan 0.000 0.453 82 A N -1.573 121.268 122.820 0.036 0.000 1.978 82 A HA -0.154 4.166 4.320 0.000 0.000 0.220 82 A C 1.945 179.500 177.584 -0.049 0.000 1.170 82 A CA 1.898 53.942 52.037 0.012 0.000 0.636 82 A CB -0.694 18.338 19.000 0.053 0.000 0.810 82 A HN 0.648 nan 8.150 nan 0.000 0.448 83 C N -2.578 116.679 119.300 -0.072 0.000 3.730 83 C HA 0.340 4.800 4.460 0.000 0.000 0.397 83 C C 0.261 174.976 174.990 -0.457 0.000 1.468 83 C CA -0.665 58.197 59.018 -0.261 0.000 1.931 83 C CB -0.495 27.222 27.740 -0.038 0.000 2.773 83 C HN 0.545 nan 8.230 nan 0.000 0.692 84 H N 1.584 120.633 119.070 -0.035 0.000 2.589 84 H HA 0.401 4.957 4.556 0.000 0.000 0.335 84 H C -0.522 174.777 175.328 -0.048 0.000 1.019 84 H CA 0.040 56.073 56.048 -0.026 0.000 1.213 84 H CB 1.152 30.944 29.762 0.050 0.000 1.472 84 H HN 0.314 nan 8.280 nan 0.000 0.508 85 K N 1.113 121.536 120.400 0.039 0.000 2.098 85 K HA 0.513 4.833 4.320 0.000 0.000 0.244 85 K C -0.083 176.533 176.600 0.026 0.000 1.014 85 K CA -0.512 55.776 56.287 0.001 0.000 0.917 85 K CB 1.029 33.499 32.500 -0.049 0.000 1.072 85 K HN 0.403 nan 8.250 nan 0.000 0.477 86 S N -0.068 115.638 115.700 0.009 0.000 2.599 86 S HA 0.274 4.744 4.470 0.000 0.000 0.287 86 S C -0.040 174.560 174.600 -0.000 0.000 1.105 86 S CA -0.785 57.420 58.200 0.009 0.000 0.899 86 S CB 2.077 65.284 63.200 0.011 0.000 1.100 86 S HN 0.635 nan 8.310 nan 0.000 0.482 87 K N 0.751 121.151 120.400 0.000 0.000 2.401 87 K HA 0.284 4.604 4.320 0.000 0.000 0.230 87 K C -0.468 176.131 176.600 -0.001 0.000 1.183 87 K CA 0.419 56.705 56.287 -0.002 0.000 0.798 87 K CB 0.179 32.677 32.500 -0.002 0.000 1.455 87 K HN 0.451 nan 8.250 nan 0.000 0.430 88 D N 0.374 120.774 120.400 -0.000 0.000 3.123 88 D HA 0.230 4.870 4.640 0.000 0.000 0.305 88 D C 0.027 176.328 176.300 0.002 0.000 1.373 88 D CA 0.482 54.483 54.000 0.001 0.000 0.889 88 D CB 0.757 41.558 40.800 0.001 0.000 1.070 88 D HN 0.670 nan 8.370 nan 0.000 0.494 89 G N 1.413 110.215 108.800 0.002 0.000 2.284 89 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 89 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 89 G C 0.681 175.582 174.900 0.002 0.000 0.997 89 G CA 0.145 45.247 45.100 0.003 0.000 0.621 89 G HN 0.363 nan 8.290 nan 0.000 0.534 90 K N 0.591 120.991 120.400 -0.000 0.000 2.249 90 K HA 0.543 4.863 4.320 0.000 0.000 0.280 90 K C 0.667 177.265 176.600 -0.003 0.000 1.033 90 K CA -0.488 55.797 56.287 -0.004 0.000 0.946 90 K CB 0.559 33.056 32.500 -0.006 0.000 1.005 90 K HN 0.316 nan 8.250 nan 0.000 0.469 91 M N 2.079 121.673 119.600 -0.009 0.000 2.274 91 M HA 0.074 4.554 4.480 0.000 0.000 0.344 91 M C -0.179 176.106 176.300 -0.025 0.000 1.161 91 M CA 0.110 55.402 55.300 -0.012 0.000 1.126 91 M CB 1.369 33.953 32.600 -0.028 0.000 1.522 91 M HN 0.512 nan 8.290 nan 0.000 0.461 92 S N 3.143 118.842 115.700 -0.003 0.000 2.508 92 S HA 0.383 4.853 4.470 0.000 0.000 0.284 92 S C 0.690 175.277 174.600 -0.021 0.000 1.192 92 S CA -0.778 57.430 58.200 0.013 0.000 1.070 92 S CB 0.696 63.928 63.200 0.054 0.000 1.004 92 S HN 0.822 nan 8.310 nan 0.000 0.493 93 L N 3.280 124.492 121.223 -0.017 0.000 2.552 93 L HA 0.153 4.493 4.340 0.000 0.000 0.227 93 L C 1.024 178.017 176.870 0.206 0.000 1.146 93 L CA 0.458 55.286 54.840 -0.021 0.000 0.858 93 L CB -0.346 41.727 42.059 0.022 0.000 0.969 93 L HN 0.544 nan 8.230 nan 0.000 0.451 94 K N 0.405 120.932 120.400 0.211 0.000 2.168 94 K HA 0.138 4.458 4.320 0.000 0.000 0.258 94 K C -0.579 176.188 176.600 0.277 0.000 1.010 94 K CA -0.662 55.754 56.287 0.216 0.000 0.929 94 K CB 0.799 33.365 32.500 0.111 0.000 0.998 94 K HN -0.229 nan 8.250 nan 0.000 0.479 95 F N 3.382 123.320 119.950 -0.020 0.000 2.413 95 F HA 0.095 4.622 4.527 0.000 0.000 0.359 95 F C 0.292 175.942 175.800 -0.250 0.000 1.122 95 F CA -0.154 57.719 58.000 -0.211 0.000 1.160 95 F CB 0.220 39.080 39.000 -0.234 0.000 1.146 95 F HN 0.492 nan 8.300 nan 0.000 0.514 96 M N 4.849 124.008 119.600 -0.735 0.000 2.576 96 M HA -0.273 4.207 4.480 0.000 0.000 0.200 96 M C -0.331 175.744 176.300 -0.375 0.000 0.487 96 M CA 1.233 56.118 55.300 -0.691 0.000 0.553 96 M CB -1.954 29.979 32.600 -1.112 0.000 2.042 96 M HN 0.813 nan 8.290 nan 0.000 0.758 97 R N -2.218 118.147 120.500 -0.225 0.000 2.728 97 R HA 0.627 4.967 4.340 0.000 0.000 0.274 97 R C -0.521 175.741 176.300 -0.062 0.000 1.032 97 R CA -1.079 54.937 56.100 -0.140 0.000 0.866 97 R CB 0.700 30.910 30.300 -0.150 0.000 1.263 97 R HN 0.102 nan 8.270 nan 0.000 0.475 98 L N -0.464 120.734 121.223 -0.042 0.000 2.500 98 L HA 0.342 4.682 4.340 0.000 0.000 0.219 98 L C -0.259 176.613 176.870 0.003 0.000 1.057 98 L CA 0.317 55.150 54.840 -0.013 0.000 0.854 98 L CB 0.377 42.427 42.059 -0.015 0.000 1.078 98 L HN 0.601 nan 8.230 nan 0.000 0.480 99 D N -0.749 119.651 120.400 0.000 0.000 2.527 99 D HA 0.230 4.870 4.640 0.000 0.000 0.233 99 D C -1.202 175.123 176.300 0.041 0.000 1.063 99 D CA -0.497 53.518 54.000 0.026 0.000 0.880 99 D CB 2.033 42.849 40.800 0.026 0.000 1.457 99 D HN -0.198 nan 8.370 nan 0.000 0.475 100 D N 1.056 121.515 120.400 0.099 0.000 2.374 100 D HA 0.152 4.792 4.640 0.000 0.000 0.240 100 D C 0.945 177.368 176.300 0.205 0.000 1.229 100 D CA -0.079 54.031 54.000 0.183 0.000 0.895 100 D CB 0.592 41.579 40.800 0.312 0.000 1.046 100 D HN 0.141 nan 8.370 nan 0.000 0.498 101 N N 0.564 119.297 118.700 0.056 0.000 2.349 101 N HA 0.003 4.743 4.740 0.000 0.000 0.180 101 N C 0.024 175.502 175.510 -0.053 0.000 1.024 101 N CA 0.527 53.592 53.050 0.025 0.000 0.869 101 N CB 0.431 38.902 38.487 -0.026 0.000 1.022 101 N HN 0.399 nan 8.380 nan 0.000 0.433 102 S N -1.703 113.799 115.700 -0.330 0.000 2.588 102 S HA 0.635 5.105 4.470 0.000 0.000 0.269 102 S C 0.572 174.583 174.600 -0.981 0.000 1.157 102 S CA -0.370 57.456 58.200 -0.625 0.000 0.824 102 S CB 1.670 64.704 63.200 -0.275 0.000 1.126 102 S HN 0.140 nan 8.310 nan 0.000 0.464 103 A N 1.295 123.485 122.820 -1.050 0.000 1.892 103 A HA 0.132 4.452 4.320 0.000 0.000 0.218 103 A C 2.290 179.686 177.584 -0.314 0.000 1.188 103 A CA 2.355 54.023 52.037 -0.614 0.000 0.631 103 A CB -1.620 17.214 19.000 -0.275 0.000 0.822 103 A HN 1.567 nan 8.150 nan 0.000 0.447 104 A N -0.843 121.833 122.820 -0.240 0.000 1.933 104 A HA -0.174 4.146 4.320 0.000 0.000 0.218 104 A C 2.060 179.563 177.584 -0.135 0.000 1.175 104 A CA 1.765 53.715 52.037 -0.146 0.000 0.628 104 A CB -0.503 18.433 19.000 -0.106 0.000 0.814 104 A HN 0.669 nan 8.150 nan 0.000 0.444 105 E N -0.248 119.855 120.200 -0.162 0.000 2.150 105 E HA -0.105 4.245 4.350 0.000 0.000 0.193 105 E C 1.921 178.443 176.600 -0.130 0.000 0.985 105 E CA 0.666 56.987 56.400 -0.132 0.000 0.814 105 E CB -0.137 29.485 29.700 -0.129 0.000 0.752 105 E HN 0.645 nan 8.360 nan 0.000 0.466 106 L N 0.678 121.817 121.223 -0.142 0.000 2.056 106 L HA -0.173 4.167 4.340 0.000 0.000 0.207 106 L C 2.765 179.668 176.870 0.055 0.000 1.078 106 L CA 1.281 56.087 54.840 -0.057 0.000 0.749 106 L CB -0.405 41.678 42.059 0.041 0.000 0.901 106 L HN 0.105 nan 8.230 nan 0.000 0.433 107 K N 0.268 120.659 120.400 -0.015 0.000 2.063 107 K HA -0.272 4.048 4.320 0.000 0.000 0.208 107 K C 2.053 178.587 176.600 -0.110 0.000 1.048 107 K CA 1.766 57.994 56.287 -0.099 0.000 0.928 107 K CB 0.079 32.475 32.500 -0.173 0.000 0.713 107 K HN 0.059 nan 8.250 nan 0.000 0.442 108 E N 0.977 121.140 120.200 -0.062 0.000 2.047 108 E HA -0.129 4.221 4.350 0.000 0.000 0.191 108 E C 1.810 178.407 176.600 -0.004 0.000 0.987 108 E CA 1.397 57.786 56.400 -0.019 0.000 0.799 108 E CB -0.217 29.462 29.700 -0.034 0.000 0.752 108 E HN 0.381 nan 8.360 nan 0.000 0.449 109 I N -0.232 120.293 120.570 -0.075 0.000 2.163 109 I HA -0.325 3.845 4.170 0.000 0.000 0.243 109 I C 1.923 178.026 176.117 -0.023 0.000 1.085 109 I CA 1.458 62.674 61.300 -0.140 0.000 1.347 109 I CB -0.295 37.526 38.000 -0.298 0.000 1.044 109 I HN 0.216 nan 8.210 nan 0.000 0.408 110 Y N -0.443 119.927 120.300 0.117 0.000 2.163 110 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 110 Y C 2.664 178.696 175.900 0.219 0.000 1.136 110 Y CA 1.695 59.906 58.100 0.185 0.000 1.147 110 Y CB -0.478 38.012 38.460 0.050 0.000 0.987 110 Y HN 0.189 nan 8.280 nan 0.000 0.509 111 H N -1.258 117.940 119.070 0.215 0.000 2.326 111 H HA -0.138 4.418 4.556 0.000 0.000 0.301 111 H C 2.317 177.696 175.328 0.086 0.000 1.081 111 H CA 0.466 56.592 56.048 0.129 0.000 1.334 111 H CB -0.019 29.807 29.762 0.107 0.000 1.385 111 H HN 0.396 nan 8.280 nan 0.000 0.504 112 A N 1.273 124.210 122.820 0.196 0.000 1.877 112 A HA -0.187 4.133 4.320 0.000 0.000 0.216 112 A C 2.084 179.713 177.584 0.075 0.000 1.186 112 A CA 1.772 53.867 52.037 0.097 0.000 0.620 112 A CB -0.242 18.786 19.000 0.047 0.000 0.822 112 A HN 0.450 nan 8.150 nan 0.000 0.443 113 N N -0.698 118.061 118.700 0.100 0.000 2.336 113 N HA -0.060 4.680 4.740 0.000 0.000 0.177 113 N C 1.798 177.390 175.510 0.137 0.000 1.018 113 N CA 1.273 54.379 53.050 0.093 0.000 0.878 113 N CB -0.380 38.121 38.487 0.024 0.000 0.997 113 N HN 0.493 nan 8.380 nan 0.000 0.433 114 C N 1.287 120.689 119.300 0.171 0.000 2.436 114 C HA 0.025 4.485 4.460 0.000 0.000 0.277 114 C C 2.790 177.628 174.990 -0.253 0.000 1.241 114 C CA 0.335 59.323 59.018 -0.049 0.000 1.721 114 C CB -1.009 26.717 27.740 -0.024 0.000 2.043 114 C HN 0.351 nan 8.230 nan 0.000 0.472 115 I N 1.164 121.696 120.570 -0.063 0.000 2.500 115 I HA 0.004 4.174 4.170 0.000 0.000 0.252 115 I C 2.710 178.833 176.117 0.010 0.000 1.142 115 I CA 1.254 62.541 61.300 -0.021 0.000 1.451 115 I CB -1.002 37.005 38.000 0.013 0.000 1.093 115 I HN 0.429 nan 8.210 nan 0.000 0.430 116 G N 0.691 109.499 108.800 0.014 0.000 2.631 116 G HA2 -0.412 3.548 3.960 0.000 0.000 0.219 116 G HA3 -0.412 3.548 3.960 0.000 0.000 0.219 116 G C 1.909 176.831 174.900 0.036 0.000 1.214 116 G CA 1.329 46.445 45.100 0.027 0.000 0.785 116 G HN 0.518 nan 8.290 nan 0.000 0.596 117 C N 0.117 119.430 119.300 0.021 0.000 2.429 117 C HA -0.015 4.445 4.460 0.000 0.000 0.277 117 C C 2.590 177.667 174.990 0.146 0.000 1.262 117 C CA 1.569 60.626 59.018 0.065 0.000 1.733 117 C CB -1.457 26.329 27.740 0.076 0.000 2.010 117 C HN 0.624 nan 8.230 nan 0.000 0.483 118 H N -0.152 118.965 119.070 0.079 0.000 2.353 118 H HA -0.110 4.446 4.556 0.000 0.000 0.300 118 H C 2.426 177.776 175.328 0.035 0.000 1.090 118 H CA 1.761 57.843 56.048 0.057 0.000 1.327 118 H CB -0.206 29.591 29.762 0.059 0.000 1.383 118 H HN 0.485 nan 8.280 nan 0.000 0.508 119 T N 0.654 115.307 114.554 0.166 0.000 2.684 119 T HA -0.161 4.189 4.350 0.000 0.000 0.267 119 T C 1.404 176.145 174.700 0.069 0.000 1.036 119 T CA 1.615 63.769 62.100 0.091 0.000 1.148 119 T CB -0.256 68.651 68.868 0.065 0.000 0.863 119 T HN 0.394 nan 8.240 nan 0.000 0.436 120 D N 0.986 121.428 120.400 0.069 0.000 2.149 120 D HA 0.040 4.680 4.640 0.000 0.000 0.201 120 D C 2.230 178.559 176.300 0.049 0.000 0.972 120 D CA 0.611 54.642 54.000 0.051 0.000 0.835 120 D CB -0.336 40.491 40.800 0.046 0.000 0.966 120 D HN 0.306 nan 8.370 nan 0.000 0.476 121 L N 0.948 122.210 121.223 0.065 0.000 2.017 121 L HA -0.169 4.171 4.340 0.000 0.000 0.208 121 L C 2.603 179.492 176.870 0.032 0.000 1.073 121 L CA 1.249 56.119 54.840 0.050 0.000 0.745 121 L CB -0.443 41.654 42.059 0.063 0.000 0.894 121 L HN -0.026 nan 8.230 nan 0.000 0.432 122 A N -0.268 122.574 122.820 0.037 0.000 1.933 122 A HA -0.243 4.077 4.320 0.000 0.000 0.218 122 A C 2.348 179.943 177.584 0.018 0.000 1.175 122 A CA 1.754 53.803 52.037 0.020 0.000 0.628 122 A CB -0.414 18.599 19.000 0.023 0.000 0.814 122 A HN 0.287 nan 8.150 nan 0.000 0.444 123 K N -0.654 119.760 120.400 0.024 0.000 2.209 123 K HA -0.047 4.273 4.320 0.000 0.000 0.204 123 K C 1.699 178.308 176.600 0.015 0.000 1.048 123 K CA 1.029 57.327 56.287 0.019 0.000 0.940 123 K CB -0.188 32.325 32.500 0.022 0.000 0.729 123 K HN 0.448 nan 8.250 nan 0.000 0.451 124 A N -0.252 122.578 122.820 0.016 0.000 2.275 124 A HA 0.229 4.549 4.320 0.000 0.000 0.212 124 A C 1.052 178.641 177.584 0.007 0.000 1.201 124 A CA 0.596 52.640 52.037 0.012 0.000 0.843 124 A CB -0.050 18.959 19.000 0.015 0.000 0.873 124 A HN 0.379 nan 8.150 nan 0.000 0.492 125 G N -0.418 108.386 108.800 0.006 0.000 2.221 125 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 125 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 125 G C 0.077 174.975 174.900 -0.003 0.000 1.041 125 G CA 0.783 45.883 45.100 0.000 0.000 0.807 125 G HN 0.519 nan 8.290 nan 0.000 0.502 126 K N 0.297 120.696 120.400 -0.001 0.000 2.098 126 K HA 0.525 4.845 4.320 0.000 0.000 0.258 126 K C 0.835 177.424 176.600 -0.018 0.000 0.973 126 K CA -0.743 55.540 56.287 -0.006 0.000 0.898 126 K CB 0.784 33.285 32.500 0.002 0.000 1.057 126 K HN 0.351 nan 8.250 nan 0.000 0.447 127 K N 1.140 121.523 120.400 -0.029 0.000 2.451 127 K HA 0.066 4.386 4.320 0.000 0.000 0.280 127 K C -0.432 176.129 176.600 -0.065 0.000 1.020 127 K CA 0.323 56.580 56.287 -0.050 0.000 1.008 127 K CB 0.709 33.175 32.500 -0.056 0.000 0.917 127 K HN 0.516 nan 8.250 nan 0.000 0.478 128 T N 1.588 116.085 114.554 -0.095 0.000 2.778 128 T HA 0.610 4.960 4.350 0.000 0.000 0.293 128 T C -0.441 174.088 174.700 -0.286 0.000 1.144 128 T CA -0.260 61.757 62.100 -0.139 0.000 1.010 128 T CB 1.434 70.263 68.868 -0.065 0.000 1.325 128 T HN 0.791 nan 8.240 nan 0.000 0.515 129 G N 0.724 109.138 108.800 -0.643 0.000 2.642 129 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 129 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 129 G C -2.710 171.842 174.900 -0.580 0.000 1.345 129 G CA -1.495 43.124 45.100 -0.801 0.000 1.043 129 G HN 0.593 nan 8.290 nan 0.000 0.528 130 P HA 0.050 nan 4.420 nan 0.000 0.266 130 P C -0.319 177.031 177.300 0.083 0.000 1.186 130 P CA 0.247 63.324 63.100 -0.039 0.000 0.767 130 P CB 0.501 32.219 31.700 0.030 0.000 0.820 131 Q N 1.770 121.599 119.800 0.048 0.000 2.169 131 Q HA 0.124 4.465 4.340 0.000 0.000 0.234 131 Q C 1.001 177.025 176.000 0.040 0.000 0.980 131 Q CA -0.538 55.303 55.803 0.062 0.000 0.941 131 Q CB 0.124 28.880 28.738 0.031 0.000 1.199 131 Q HN 0.389 nan 8.270 nan 0.000 0.496 132 D N 0.840 121.254 120.400 0.024 0.000 3.523 132 D HA -0.263 4.377 4.640 0.000 0.000 0.258 132 D C 1.327 177.618 176.300 -0.014 0.000 1.189 132 D CA 2.754 56.750 54.000 -0.007 0.000 0.935 132 D CB -0.246 40.556 40.800 0.004 0.000 1.003 132 D HN 0.779 nan 8.370 nan 0.000 0.545 133 G N -0.892 107.909 108.800 0.001 0.000 3.042 133 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 133 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 133 G C 0.128 175.036 174.900 0.013 0.000 1.166 133 G CA -0.176 44.927 45.100 0.004 0.000 0.767 133 G HN 0.230 nan 8.290 nan 0.000 0.546 134 E N 0.529 120.739 120.200 0.016 0.000 2.368 134 E HA 0.140 4.490 4.350 0.000 0.000 0.283 134 E C 1.084 177.711 176.600 0.044 0.000 1.476 134 E CA -0.666 55.748 56.400 0.023 0.000 1.786 134 E CB -0.110 29.599 29.700 0.016 0.000 1.518 134 E HN 0.312 nan 8.360 nan 0.000 0.456 135 C N -0.016 119.321 119.300 0.062 0.000 2.376 135 C HA -0.203 4.257 4.460 0.000 0.000 0.275 135 C C 2.487 177.578 174.990 0.168 0.000 1.200 135 C CA 0.677 59.776 59.018 0.135 0.000 1.756 135 C CB -0.683 27.117 27.740 0.100 0.000 2.050 135 C HN 0.619 nan 8.230 nan 0.000 0.460 136 R N 0.843 121.403 120.500 0.101 0.000 2.152 136 R HA -0.117 4.223 4.340 0.000 0.000 0.232 136 R C 2.166 178.504 176.300 0.063 0.000 1.117 136 R CA 1.356 57.510 56.100 0.090 0.000 0.981 136 R CB -0.227 30.105 30.300 0.053 0.000 0.870 136 R HN 0.517 nan 8.270 nan 0.000 0.451 137 S N -0.744 114.980 115.700 0.040 0.000 2.423 137 S HA -0.120 4.350 4.470 0.000 0.000 0.231 137 S C 1.768 176.366 174.600 -0.002 0.000 1.014 137 S CA 0.933 59.141 58.200 0.014 0.000 0.965 137 S CB 0.025 63.228 63.200 0.005 0.000 0.785 137 S HN 0.474 nan 8.310 nan 0.000 0.495 138 C N -0.044 119.236 119.300 -0.033 0.000 2.520 138 C HA 0.159 4.619 4.460 0.000 0.000 0.291 138 C C 1.129 176.002 174.990 -0.194 0.000 1.364 138 C CA -0.307 58.631 59.018 -0.133 0.000 1.781 138 C CB -0.764 26.832 27.740 -0.240 0.000 2.171 138 C HN 0.544 nan 8.230 nan 0.000 0.516 139 H N 2.075 121.159 119.070 0.024 0.000 2.970 139 H HA 0.147 4.703 4.556 0.000 0.000 0.226 139 H C -0.254 175.082 175.328 0.012 0.000 1.909 139 H CA 0.299 56.356 56.048 0.015 0.000 1.388 139 H CB -0.766 29.009 29.762 0.021 0.000 1.773 139 H HN 0.377 nan 8.280 nan 0.000 0.559 140 N N 3.143 121.884 118.700 0.067 0.000 2.527 140 N HA 0.092 4.832 4.740 0.000 0.000 0.236 140 N C -1.705 173.828 175.510 0.039 0.000 0.999 140 N CA -2.199 50.878 53.050 0.046 0.000 0.935 140 N CB 1.356 39.857 38.487 0.023 0.000 1.132 140 N HN 0.149 nan 8.380 nan 0.000 0.511 141 P HA 0.018 nan 4.420 nan 0.000 0.242 141 P C -0.539 176.773 177.300 0.021 0.000 1.197 141 P CA 0.708 63.826 63.100 0.030 0.000 0.765 141 P CB 0.323 32.039 31.700 0.027 0.000 0.936 142 K N 0.331 120.742 120.400 0.019 0.000 3.333 142 K HA 0.218 4.538 4.320 0.000 0.000 0.173 142 K C -2.611 173.996 176.600 0.013 0.000 1.138 142 K CA -1.016 55.280 56.287 0.014 0.000 0.771 142 K CB 1.116 33.624 32.500 0.013 0.000 0.982 142 K HN 0.036 nan 8.250 nan 0.000 0.572 143 P HA 0.048 nan 4.420 nan 0.000 0.272 143 P C 0.528 177.834 177.300 0.010 0.000 1.240 143 P CA -0.136 62.972 63.100 0.012 0.000 0.791 143 P CB 1.696 33.404 31.700 0.014 0.000 0.978 144 S N 0.273 115.977 115.700 0.007 0.000 2.387 144 S HA 0.052 4.522 4.470 0.000 0.000 0.226 144 S C 0.948 175.553 174.600 0.010 0.000 1.026 144 S CA 0.586 58.790 58.200 0.006 0.000 0.972 144 S CB -0.589 62.611 63.200 0.000 0.000 0.814 144 S HN 0.728 nan 8.310 nan 0.000 0.477 145 A N 1.124 123.952 122.820 0.013 0.000 2.301 145 A HA 0.772 5.092 4.320 0.000 0.000 0.298 145 A C 0.277 177.876 177.584 0.025 0.000 1.185 145 A CA -0.164 51.885 52.037 0.019 0.000 0.830 145 A CB 0.601 19.613 19.000 0.020 0.000 1.112 145 A HN 0.605 nan 8.150 nan 0.000 0.508 146 A N 1.761 124.598 122.820 0.029 0.000 2.259 146 A HA 0.685 5.005 4.320 0.000 0.000 0.278 146 A C 0.651 178.266 177.584 0.051 0.000 1.107 146 A CA 0.160 52.218 52.037 0.035 0.000 0.828 146 A CB 0.333 19.353 19.000 0.032 0.000 1.111 146 A HN 1.461 nan 8.150 nan 0.000 0.498 147 S N -1.023 114.714 115.700 0.063 0.000 2.451 147 S HA 0.436 4.906 4.470 0.000 0.000 0.301 147 S C 0.649 175.318 174.600 0.114 0.000 1.116 147 S CA 0.055 58.313 58.200 0.097 0.000 1.093 147 S CB 0.978 64.237 63.200 0.099 0.000 1.017 147 S HN 1.371 nan 8.310 nan 0.000 0.482 148 S N 3.729 119.508 115.700 0.132 0.000 2.554 148 S HA 0.135 4.605 4.470 0.000 0.000 0.226 148 S C 0.142 174.833 174.600 0.152 0.000 0.980 148 S CA -0.673 57.595 58.200 0.114 0.000 0.939 148 S CB -0.489 62.754 63.200 0.070 0.000 0.832 148 S HN 0.790 nan 8.310 nan 0.000 0.486 149 W N 3.398 124.713 121.300 0.024 0.000 2.476 149 W HA 0.199 4.859 4.660 0.000 0.000 0.338 149 W C 0.225 176.762 176.519 0.029 0.000 1.328 149 W CA 0.564 57.916 57.345 0.010 0.000 1.300 149 W CB 0.234 29.658 29.460 -0.060 0.000 1.252 149 W HN 0.176 nan 8.180 nan 0.000 0.568 150 K N 5.025 125.085 120.400 -0.566 0.000 2.375 150 K HA 0.224 4.544 4.320 0.000 0.000 0.249 150 K C -0.413 175.532 176.600 -1.091 0.000 0.942 150 K CA -0.833 55.138 56.287 -0.527 0.000 0.806 150 K CB 1.277 33.648 32.500 -0.216 0.000 1.227 150 K HN 0.579 nan 8.250 nan 0.000 0.430 151 E N 3.243 123.019 120.200 -0.706 0.000 2.392 151 E HA 0.184 4.534 4.350 0.000 0.000 0.256 151 E C -0.845 175.680 176.600 -0.126 0.000 1.145 151 E CA -0.426 55.731 56.400 -0.405 0.000 0.929 151 E CB 0.951 30.669 29.700 0.030 0.000 0.998 151 E HN 0.517 nan 8.360 nan 0.000 0.442 152 I N 1.400 121.978 120.570 0.013 0.000 2.533 152 I HA 0.635 4.805 4.170 0.000 0.000 0.290 152 I C -0.614 175.573 176.117 0.118 0.000 1.056 152 I CA -0.592 60.754 61.300 0.075 0.000 1.057 152 I CB 1.652 39.684 38.000 0.054 0.000 1.240 152 I HN 0.723 nan 8.210 nan 0.000 0.423 153 G N 5.386 114.287 108.800 0.170 0.000 2.680 153 G HA2 0.553 4.513 3.960 0.000 0.000 0.290 153 G HA3 0.553 4.513 3.960 0.000 0.000 0.290 153 G C -1.506 173.626 174.900 0.386 0.000 1.355 153 G CA -0.481 44.733 45.100 0.191 0.000 0.903 153 G HN 0.299 nan 8.290 nan 0.000 0.474 154 F N 0.989 120.984 119.950 0.076 0.000 2.427 154 F HA 0.353 4.880 4.527 0.000 0.000 0.352 154 F C 0.757 176.627 175.800 0.117 0.000 1.100 154 F CA -1.233 56.828 58.000 0.102 0.000 1.191 154 F CB 1.432 40.514 39.000 0.136 0.000 1.128 154 F HN 0.278 nan 8.300 nan 0.000 0.533 155 D N 1.715 122.267 120.400 0.252 0.000 2.411 155 D HA 0.131 4.771 4.640 0.000 0.000 0.251 155 D C 1.330 177.737 176.300 0.179 0.000 1.201 155 D CA -0.254 53.852 54.000 0.177 0.000 0.996 155 D CB 0.984 41.863 40.800 0.131 0.000 1.101 155 D HN 0.466 nan 8.370 nan 0.000 0.504 156 K N -0.241 120.238 120.400 0.131 0.000 2.052 156 K HA -0.228 4.092 4.320 0.000 0.000 0.215 156 K C 1.932 178.629 176.600 0.161 0.000 1.053 156 K CA 1.998 58.356 56.287 0.119 0.000 0.934 156 K CB -0.301 32.238 32.500 0.066 0.000 0.717 156 K HN 0.298 nan 8.250 nan 0.000 0.450 157 S N 0.461 116.235 115.700 0.124 0.000 2.344 157 S HA -0.159 4.311 4.470 0.000 0.000 0.217 157 S C 1.923 176.578 174.600 0.091 0.000 1.033 157 S CA 1.375 59.651 58.200 0.127 0.000 1.017 157 S CB -0.464 62.789 63.200 0.088 0.000 0.941 157 S HN 0.388 nan 8.310 nan 0.000 0.430 158 L N 1.200 122.426 121.223 0.005 0.000 2.013 158 L HA -0.195 4.145 4.340 0.000 0.000 0.212 158 L C 2.770 179.459 176.870 -0.303 0.000 1.073 158 L CA 2.378 57.091 54.840 -0.210 0.000 0.753 158 L CB -0.817 41.045 42.059 -0.328 0.000 0.890 158 L HN 0.614 nan 8.230 nan 0.000 0.432 159 H N -1.173 117.757 119.070 -0.233 0.000 2.352 159 H HA -0.297 4.259 4.556 0.000 0.000 0.299 159 H C 2.084 177.481 175.328 0.115 0.000 1.097 159 H CA 2.389 58.433 56.048 -0.006 0.000 1.311 159 H CB -0.293 29.622 29.762 0.256 0.000 1.377 159 H HN 0.493 nan 8.280 nan 0.000 0.504 160 Y N 1.408 121.792 120.300 0.141 0.000 2.293 160 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 160 Y C 2.716 178.608 175.900 -0.012 0.000 1.137 160 Y CA 1.155 59.309 58.100 0.090 0.000 1.202 160 Y CB 0.011 38.515 38.460 0.073 0.000 0.990 160 Y HN 0.069 nan 8.280 nan 0.000 0.537 161 R N -1.111 119.296 120.500 -0.155 0.000 2.148 161 R HA -0.150 4.190 4.340 0.000 0.000 0.227 161 R C 1.614 177.679 176.300 -0.391 0.000 1.103 161 R CA 1.580 57.490 56.100 -0.318 0.000 0.983 161 R CB -0.352 29.788 30.300 -0.267 0.000 0.874 161 R HN 0.507 nan 8.270 nan 0.000 0.451 162 H N -0.588 118.280 119.070 -0.335 0.000 2.343 162 H HA -0.008 4.548 4.556 0.000 0.000 0.303 162 H C 2.117 177.297 175.328 -0.248 0.000 1.068 162 H CA 1.163 57.048 56.048 -0.271 0.000 1.359 162 H CB -0.099 29.516 29.762 -0.245 0.000 1.402 162 H HN -0.131 nan 8.280 nan 0.000 0.515 163 V N 0.752 120.585 119.914 -0.135 0.000 2.324 163 V HA -0.297 3.823 4.120 0.000 0.000 0.250 163 V C 2.292 178.271 176.094 -0.192 0.000 1.060 163 V CA 1.961 64.195 62.300 -0.109 0.000 1.042 163 V CB -0.837 31.007 31.823 0.035 0.000 0.650 163 V HN 0.582 nan 8.190 nan 0.000 0.450 164 A N -1.078 121.507 122.820 -0.392 0.000 2.251 164 A HA 0.122 4.442 4.320 0.000 0.000 0.209 164 A C 1.409 178.830 177.584 -0.272 0.000 1.187 164 A CA 0.600 52.388 52.037 -0.416 0.000 0.823 164 A CB -0.202 18.324 19.000 -0.790 0.000 0.846 164 A HN 0.406 nan 8.150 nan 0.000 0.486 165 S N -0.109 115.451 115.700 -0.234 0.000 2.531 165 S HA 0.196 4.666 4.470 0.000 0.000 0.279 165 S C 0.893 175.417 174.600 -0.127 0.000 1.305 165 S CA -0.298 57.791 58.200 -0.185 0.000 1.058 165 S CB 0.479 63.564 63.200 -0.190 0.000 0.899 165 S HN 0.463 nan 8.310 nan 0.000 0.493 166 K N 3.635 123.971 120.400 -0.106 0.000 2.525 166 K HA 0.127 4.447 4.320 0.000 0.000 0.192 166 K C 1.649 178.211 176.600 -0.064 0.000 1.029 166 K CA 0.778 57.019 56.287 -0.076 0.000 1.029 166 K CB 0.018 32.479 32.500 -0.064 0.000 0.814 166 K HN 0.593 nan 8.250 nan 0.000 0.503 167 A N 0.815 123.592 122.820 -0.071 0.000 2.044 167 A HA 0.132 4.452 4.320 0.000 0.000 0.213 167 A C 0.821 178.380 177.584 -0.043 0.000 1.169 167 A CA 0.137 52.143 52.037 -0.053 0.000 0.724 167 A CB 0.036 19.003 19.000 -0.055 0.000 0.840 167 A HN 0.138 nan 8.150 nan 0.000 0.463 168 I N 1.781 122.320 120.570 -0.052 0.000 2.308 168 I HA 0.090 4.260 4.170 0.000 0.000 0.293 168 I C -0.012 176.070 176.117 -0.058 0.000 1.078 168 I CA -0.055 61.217 61.300 -0.046 0.000 1.292 168 I CB 0.766 38.741 38.000 -0.041 0.000 1.423 168 I HN 0.100 nan 8.210 nan 0.000 0.493 169 K N 7.954 128.323 120.400 -0.052 0.000 2.237 169 K HA 0.286 4.606 4.320 0.000 0.000 0.270 169 K C -2.133 174.425 176.600 -0.071 0.000 1.015 169 K CA -1.506 54.750 56.287 -0.051 0.000 0.949 169 K CB 0.377 32.855 32.500 -0.037 0.000 0.976 169 K HN 0.282 nan 8.250 nan 0.000 0.472 170 P HA -0.049 nan 4.420 nan 0.000 0.264 170 P C -0.722 176.521 177.300 -0.094 0.000 1.183 170 P CA 0.044 63.090 63.100 -0.090 0.000 0.763 170 P CB 0.532 32.201 31.700 -0.052 0.000 0.807 171 V N 2.531 122.348 119.914 -0.162 0.000 2.540 171 V HA 0.479 4.599 4.120 0.000 0.000 0.302 171 V C 1.178 177.235 176.094 -0.061 0.000 1.035 171 V CA 0.077 62.302 62.300 -0.125 0.000 0.873 171 V CB 1.149 32.866 31.823 -0.176 0.000 0.992 171 V HN 0.915 nan 8.190 nan 0.000 0.428 172 G N 3.475 112.318 108.800 0.072 0.000 2.441 172 G HA2 -0.226 3.734 3.960 0.000 0.000 0.298 172 G HA3 -0.226 3.734 3.960 0.000 0.000 0.298 172 G C -0.257 174.797 174.900 0.257 0.000 0.949 172 G CA 1.366 46.582 45.100 0.193 0.000 1.072 172 G HN 0.980 nan 8.290 nan 0.000 0.512 173 D N -2.423 118.060 120.400 0.138 0.000 2.884 173 D HA 0.360 5.000 4.640 0.000 0.000 0.255 173 D C -1.743 174.595 176.300 0.063 0.000 1.142 173 D CA -0.662 53.422 54.000 0.140 0.000 0.726 173 D CB 0.297 41.221 40.800 0.207 0.000 1.436 173 D HN -0.134 nan 8.370 nan 0.000 0.441 174 P HA -0.014 nan 4.420 nan 0.000 0.221 174 P C 0.596 177.910 177.300 0.023 0.000 1.150 174 P CA 0.956 64.078 63.100 0.037 0.000 0.800 174 P CB 0.388 32.112 31.700 0.040 0.000 0.787 175 Q N -1.456 118.361 119.800 0.028 0.000 2.471 175 Q HA 0.128 4.468 4.340 0.000 0.000 0.259 175 Q C 0.096 176.092 176.000 -0.007 0.000 0.850 175 Q CA 0.037 55.849 55.803 0.016 0.000 0.981 175 Q CB 0.530 29.290 28.738 0.035 0.000 1.180 175 Q HN 0.050 nan 8.270 nan 0.000 0.571 176 K N 2.026 122.420 120.400 -0.010 0.000 2.249 176 K HA 0.094 4.414 4.320 0.000 0.000 0.280 176 K C -0.007 176.461 176.600 -0.220 0.000 1.033 176 K CA 0.112 56.357 56.287 -0.070 0.000 0.946 176 K CB 0.695 33.199 32.500 0.006 0.000 1.005 176 K HN 0.215 nan 8.250 nan 0.000 0.469 177 N N 1.245 119.819 118.700 -0.209 0.000 2.187 177 N HA -0.014 4.726 4.740 0.000 0.000 0.212 177 N C 0.446 175.774 175.510 -0.303 0.000 1.152 177 N CA -0.150 52.753 53.050 -0.245 0.000 0.872 177 N CB -0.430 37.975 38.487 -0.136 0.000 1.025 177 N HN 0.475 nan 8.380 nan 0.000 0.514 178 C N -0.267 118.817 119.300 -0.360 0.000 2.398 178 C HA -0.013 4.447 4.460 0.000 0.000 0.279 178 C C 2.678 177.349 174.990 -0.532 0.000 1.250 178 C CA 0.997 59.860 59.018 -0.258 0.000 1.786 178 C CB -1.586 26.120 27.740 -0.057 0.000 2.018 178 C HN 0.638 nan 8.230 nan 0.000 0.494 179 G N 0.266 108.408 108.800 -1.096 0.000 2.471 179 G HA2 0.082 4.042 3.960 0.000 0.000 0.219 179 G HA3 0.082 4.042 3.960 0.000 0.000 0.219 179 G C 1.745 176.491 174.900 -0.257 0.000 1.125 179 G CA 0.808 45.426 45.100 -0.803 0.000 0.775 179 G HN 0.668 nan 8.290 nan 0.000 0.548 180 A N -0.783 121.901 122.820 -0.226 0.000 2.119 180 A HA 0.136 4.456 4.320 0.000 0.000 0.217 180 A C 2.118 179.645 177.584 -0.094 0.000 1.153 180 A CA 1.642 53.609 52.037 -0.116 0.000 0.692 180 A CB -0.301 18.637 19.000 -0.103 0.000 0.799 180 A HN 0.444 nan 8.150 nan 0.000 0.458 181 C N -2.585 116.628 119.300 -0.145 0.000 3.276 181 C HA 0.326 4.786 4.460 0.000 0.000 0.512 181 C C 0.655 175.434 174.990 -0.352 0.000 1.376 181 C CA -0.749 58.122 59.018 -0.246 0.000 2.319 181 C CB -0.625 26.899 27.740 -0.360 0.000 3.330 181 C HN 0.530 nan 8.230 nan 0.000 0.596 182 H N 2.432 121.447 119.070 -0.092 0.000 2.467 182 H HA 0.490 5.046 4.556 0.000 0.000 0.331 182 H C -0.353 175.026 175.328 0.085 0.000 1.120 182 H CA 0.712 56.719 56.048 -0.068 0.000 1.270 182 H CB 0.706 30.529 29.762 0.102 0.000 1.466 182 H HN 0.633 nan 8.280 nan 0.000 0.504 183 H N -0.708 118.551 119.070 0.316 0.000 3.046 183 H HA 0.489 5.045 4.556 0.000 0.000 0.361 183 H C -1.166 174.268 175.328 0.178 0.000 1.235 183 H CA -1.068 55.126 56.048 0.244 0.000 1.146 183 H CB 1.277 31.149 29.762 0.183 0.000 1.859 183 H HN 0.394 nan 8.280 nan 0.000 0.548 184 V N -0.472 119.634 119.914 0.320 0.000 2.960 184 V HA 0.433 4.553 4.120 0.000 0.000 0.315 184 V C -1.020 175.186 176.094 0.187 0.000 1.087 184 V CA -1.089 61.340 62.300 0.215 0.000 0.982 184 V CB 1.963 33.847 31.823 0.102 0.000 1.039 184 V HN 0.784 nan 8.190 nan 0.000 0.437 185 Y N 1.896 122.220 120.300 0.041 0.000 2.365 185 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 185 Y C 0.215 176.117 175.900 0.003 0.000 1.016 185 Y CA -0.237 57.865 58.100 0.004 0.000 1.196 185 Y CB 1.051 39.503 38.460 -0.013 0.000 1.167 185 Y HN 0.993 nan 8.280 nan 0.000 0.509 186 D N 4.711 124.837 120.400 -0.457 0.000 2.441 186 D HA 0.103 4.743 4.640 0.000 0.000 0.221 186 D C 0.574 176.533 176.300 -0.568 0.000 1.156 186 D CA -0.027 53.749 54.000 -0.374 0.000 0.896 186 D CB 0.700 41.357 40.800 -0.238 0.000 1.028 186 D HN 0.724 nan 8.370 nan 0.000 0.509 187 E N 2.223 122.225 120.200 -0.330 0.000 2.219 187 E HA -0.258 4.092 4.350 0.000 0.000 0.198 187 E C 1.810 178.328 176.600 -0.137 0.000 0.998 187 E CA 1.235 57.539 56.400 -0.159 0.000 0.818 187 E CB 0.062 29.782 29.700 0.034 0.000 0.741 187 E HN 0.617 nan 8.360 nan 0.000 0.477 188 A N 0.770 123.505 122.820 -0.142 0.000 1.872 188 A HA -0.121 4.199 4.320 0.000 0.000 0.214 188 A C 2.198 179.724 177.584 -0.097 0.000 1.187 188 A CA 1.549 53.530 52.037 -0.093 0.000 0.614 188 A CB -0.302 18.652 19.000 -0.076 0.000 0.826 188 A HN 0.307 nan 8.150 nan 0.000 0.442 189 S N -1.220 114.397 115.700 -0.138 0.000 2.575 189 S HA 0.180 4.651 4.470 0.000 0.000 0.215 189 S C 0.448 174.972 174.600 -0.127 0.000 0.966 189 S CA 0.406 58.541 58.200 -0.109 0.000 0.911 189 S CB -0.399 62.745 63.200 -0.093 0.000 0.780 189 S HN 0.462 nan 8.310 nan 0.000 0.514 190 K N 0.849 121.126 120.400 -0.205 0.000 3.177 190 K HA -0.200 4.120 4.320 0.000 0.000 0.266 190 K C -0.578 175.941 176.600 -0.135 0.000 0.937 190 K CA 0.814 56.996 56.287 -0.175 0.000 0.702 190 K CB -1.532 30.995 32.500 0.046 0.000 1.365 190 K HN 0.568 nan 8.250 nan 0.000 0.466 191 K N -0.099 120.110 120.400 -0.319 0.000 2.495 191 K HA 0.491 4.811 4.320 0.000 0.000 0.268 191 K C -0.343 176.158 176.600 -0.165 0.000 1.008 191 K CA -1.103 55.114 56.287 -0.116 0.000 0.882 191 K CB 1.464 33.925 32.500 -0.065 0.000 1.443 191 K HN -0.055 nan 8.250 nan 0.000 0.447 192 L N 1.857 123.082 121.223 0.004 0.000 2.397 192 L HA 0.433 4.773 4.340 0.000 0.000 0.271 192 L C -0.052 176.841 176.870 0.039 0.000 1.148 192 L CA -0.518 54.331 54.840 0.014 0.000 0.825 192 L CB 0.879 42.893 42.059 -0.075 0.000 1.117 192 L HN 0.410 nan 8.230 nan 0.000 0.456 193 V N -1.039 118.932 119.914 0.095 0.000 3.159 193 V HA 0.487 4.607 4.120 0.000 0.000 0.308 193 V C -1.284 174.965 176.094 0.259 0.000 1.190 193 V CA -1.017 61.364 62.300 0.135 0.000 1.037 193 V CB 1.765 33.618 31.823 0.051 0.000 1.060 193 V HN 0.767 nan 8.190 nan 0.000 0.437 194 W N 2.595 123.943 121.300 0.080 0.000 2.303 194 W HA 0.693 5.353 4.660 0.000 0.000 0.318 194 W C 0.574 177.128 176.519 0.060 0.000 1.362 194 W CA -0.041 57.358 57.345 0.090 0.000 1.234 194 W CB 0.631 30.136 29.460 0.075 0.000 1.248 194 W HN 1.058 nan 8.180 nan 0.000 0.546 195 G N 6.199 114.912 108.800 -0.146 0.000 2.428 195 G HA2 0.201 4.161 3.960 0.000 0.000 0.320 195 G HA3 0.201 4.161 3.960 0.000 0.000 0.320 195 G C -0.647 173.867 174.900 -0.642 0.000 1.098 195 G CA -0.937 43.964 45.100 -0.332 0.000 0.984 195 G HN 0.560 nan 8.290 nan 0.000 0.444 196 K N 2.736 122.584 120.400 -0.921 0.000 2.484 196 K HA -0.034 4.286 4.320 0.000 0.000 0.280 196 K C 0.527 176.910 176.600 -0.361 0.000 1.013 196 K CA 0.060 55.823 56.287 -0.874 0.000 1.029 196 K CB 0.154 32.204 32.500 -0.751 0.000 0.902 196 K HN 0.471 nan 8.250 nan 0.000 0.481 197 N N 2.574 121.164 118.700 -0.184 0.000 2.725 197 N HA -0.189 4.551 4.740 0.000 0.000 0.249 197 N C -0.769 174.681 175.510 -0.101 0.000 1.103 197 N CA 1.310 54.305 53.050 -0.091 0.000 0.707 197 N CB -0.784 37.651 38.487 -0.087 0.000 1.043 197 N HN 0.648 nan 8.380 nan 0.000 0.553 198 K N -0.370 119.970 120.400 -0.101 0.000 2.564 198 K HA 0.135 4.455 4.320 0.000 0.000 0.201 198 K C -0.504 176.061 176.600 -0.059 0.000 1.086 198 K CA -0.256 55.983 56.287 -0.081 0.000 1.062 198 K CB 0.565 33.018 32.500 -0.079 0.000 0.849 198 K HN 0.154 nan 8.250 nan 0.000 0.529 199 E N 1.204 121.348 120.200 -0.094 0.000 2.418 199 E HA 0.061 4.411 4.350 0.000 0.000 0.261 199 E C -0.399 176.073 176.600 -0.215 0.000 1.070 199 E CA 0.564 56.794 56.400 -0.283 0.000 0.931 199 E CB 0.465 29.809 29.700 -0.592 0.000 0.954 199 E HN 0.049 nan 8.360 nan 0.000 0.439 200 D N -0.623 119.696 120.400 -0.135 0.000 2.683 200 D HA 0.100 4.740 4.640 0.000 0.000 0.246 200 D C -1.156 175.220 176.300 0.127 0.000 1.238 200 D CA -0.500 53.493 54.000 -0.011 0.000 0.759 200 D CB 1.476 42.267 40.800 -0.016 0.000 1.349 200 D HN 0.275 nan 8.370 nan 0.000 0.426 201 S N 0.477 116.226 115.700 0.081 0.000 2.552 201 S HA 0.018 4.488 4.470 0.000 0.000 0.289 201 S C 1.794 176.427 174.600 0.055 0.000 1.304 201 S CA -0.001 58.245 58.200 0.078 0.000 1.063 201 S CB 0.020 63.251 63.200 0.050 0.000 0.848 201 S HN 0.524 nan 8.310 nan 0.000 0.499 202 C N 5.322 124.639 119.300 0.029 0.000 2.403 202 C HA -0.090 4.370 4.460 0.000 0.000 0.282 202 C C 2.521 177.556 174.990 0.075 0.000 1.297 202 C CA 0.593 59.653 59.018 0.071 0.000 1.785 202 C CB -1.632 26.144 27.740 0.059 0.000 1.963 202 C HN 0.938 nan 8.230 nan 0.000 0.507 203 R N 1.421 121.948 120.500 0.044 0.000 2.261 203 R HA -0.108 4.232 4.340 0.000 0.000 0.236 203 R C 2.284 178.597 176.300 0.022 0.000 1.141 203 R CA 1.376 57.503 56.100 0.045 0.000 1.001 203 R CB -0.368 29.960 30.300 0.047 0.000 0.866 203 R HN 0.644 nan 8.270 nan 0.000 0.468 204 A N -0.315 122.506 122.820 0.001 0.000 1.968 204 A HA -0.104 4.216 4.320 0.000 0.000 0.217 204 A C 1.890 179.432 177.584 -0.069 0.000 1.169 204 A CA 1.043 53.063 52.037 -0.027 0.000 0.638 204 A CB 0.004 18.988 19.000 -0.026 0.000 0.812 204 A HN 0.423 nan 8.150 nan 0.000 0.446 205 C N -1.581 117.638 119.300 -0.135 0.000 3.580 205 C HA 0.327 4.787 4.460 0.000 0.000 0.337 205 C C 0.109 174.872 174.990 -0.378 0.000 1.412 205 C CA -0.575 58.280 59.018 -0.273 0.000 1.797 205 C CB -0.568 26.956 27.740 -0.360 0.000 2.470 205 C HN 0.525 nan 8.230 nan 0.000 0.691 206 H N 0.405 119.481 119.070 0.011 0.000 2.638 206 H HA 0.501 5.057 4.556 0.000 0.000 0.317 206 H C 0.362 175.687 175.328 -0.005 0.000 1.006 206 H CA 0.257 56.305 56.048 0.001 0.000 1.222 206 H CB 1.138 30.898 29.762 -0.002 0.000 1.419 206 H HN 0.368 nan 8.280 nan 0.000 0.489 207 G N 0.929 109.784 108.800 0.092 0.000 2.857 207 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 207 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 207 G C 0.882 175.806 174.900 0.039 0.000 1.357 207 G CA -0.382 44.748 45.100 0.050 0.000 1.033 207 G HN 0.561 nan 8.290 nan 0.000 0.571 208 E N -0.626 119.587 120.200 0.022 0.000 2.150 208 E HA -0.007 4.343 4.350 0.000 0.000 0.193 208 E C 0.214 176.812 176.600 -0.002 0.000 0.985 208 E CA 0.831 57.235 56.400 0.008 0.000 0.814 208 E CB 0.031 29.733 29.700 0.003 0.000 0.752 208 E HN 0.263 nan 8.360 nan 0.000 0.466 209 K N 0.703 121.104 120.400 0.002 0.000 2.395 209 K HA 0.362 4.682 4.320 0.000 0.000 0.247 209 K C -2.637 173.966 176.600 0.005 0.000 0.973 209 K CA -2.256 54.029 56.287 -0.004 0.000 0.828 209 K CB 1.978 34.472 32.500 -0.011 0.000 1.272 209 K HN -0.075 nan 8.250 nan 0.000 0.439 210 P HA -0.038 nan 4.420 nan 0.000 0.271 210 P C 0.289 177.588 177.300 -0.001 0.000 1.216 210 P CA -0.244 62.860 63.100 0.006 0.000 0.776 210 P CB 1.005 32.702 31.700 -0.005 0.000 0.881 211 V N -0.045 119.870 119.914 0.001 0.000 2.599 211 V HA 0.153 4.273 4.120 0.000 0.000 0.237 211 V C 0.923 177.001 176.094 -0.026 0.000 1.081 211 V CA 1.086 63.378 62.300 -0.014 0.000 1.107 211 V CB -0.500 31.312 31.823 -0.018 0.000 0.808 211 V HN 0.332 nan 8.190 nan 0.000 0.486 212 D N -0.307 120.072 120.400 -0.034 0.000 2.912 212 D HA 0.209 4.849 4.640 0.000 0.000 0.170 212 D C 1.498 177.770 176.300 -0.047 0.000 1.484 212 D CA 0.161 54.133 54.000 -0.046 0.000 1.542 212 D CB 0.551 41.312 40.800 -0.064 0.000 1.344 212 D HN 0.283 nan 8.370 nan 0.000 0.222 213 K N 0.651 121.010 120.400 -0.069 0.000 2.355 213 K HA 0.262 4.582 4.320 0.000 0.000 0.198 213 K C 0.314 176.895 176.600 -0.032 0.000 1.039 213 K CA -0.040 56.205 56.287 -0.069 0.000 1.075 213 K CB 1.291 33.714 32.500 -0.128 0.000 0.870 213 K HN -0.087 nan 8.250 nan 0.000 0.540 214 R N 2.553 123.052 120.500 -0.001 0.000 2.216 214 R HA 0.202 4.542 4.340 0.000 0.000 0.332 214 R C -2.566 173.812 176.300 0.130 0.000 1.056 214 R CA -1.884 54.286 56.100 0.115 0.000 0.901 214 R CB 0.224 30.577 30.300 0.089 0.000 1.039 214 R HN -0.077 nan 8.270 nan 0.000 0.456 215 P HA -0.070 nan 4.420 nan 0.000 0.270 215 P C -0.398 176.929 177.300 0.046 0.000 1.227 215 P CA -0.052 63.048 63.100 -0.000 0.000 0.788 215 P CB 0.540 32.165 31.700 -0.126 0.000 0.926 216 A N 1.324 124.143 122.820 -0.002 0.000 2.466 216 A HA 0.014 4.334 4.320 0.000 0.000 0.238 216 A C 1.426 178.985 177.584 -0.043 0.000 1.074 216 A CA -0.197 51.840 52.037 0.001 0.000 0.774 216 A CB -0.668 18.320 19.000 -0.022 0.000 1.015 216 A HN 0.671 nan 8.150 nan 0.000 0.498 217 L N 0.972 122.197 121.223 0.003 0.000 2.021 217 L HA -0.234 4.106 4.340 0.000 0.000 0.215 217 L C 2.199 178.987 176.870 -0.136 0.000 1.074 217 L CA 3.059 57.884 54.840 -0.026 0.000 0.760 217 L CB -0.741 41.333 42.059 0.024 0.000 0.889 217 L HN 0.928 nan 8.230 nan 0.000 0.433 218 D N -2.646 117.661 120.400 -0.156 0.000 2.117 218 D HA -0.190 4.450 4.640 0.000 0.000 0.197 218 D C 1.783 177.826 176.300 -0.429 0.000 0.987 218 D CA 1.952 55.743 54.000 -0.347 0.000 0.829 218 D CB -1.038 39.611 40.800 -0.251 0.000 0.961 218 D HN 0.367 nan 8.370 nan 0.000 0.460 219 T N 0.472 114.906 114.554 -0.201 0.000 2.777 219 T HA 0.018 4.368 4.350 0.000 0.000 0.266 219 T C 2.160 176.773 174.700 -0.144 0.000 1.040 219 T CA 1.792 63.823 62.100 -0.115 0.000 1.141 219 T CB -0.469 68.353 68.868 -0.076 0.000 0.868 219 T HN 0.405 nan 8.240 nan 0.000 0.444 220 A N 1.561 124.241 122.820 -0.234 0.000 1.873 220 A HA 0.206 4.526 4.320 0.000 0.000 0.215 220 A C 2.663 180.128 177.584 -0.199 0.000 1.186 220 A CA 1.775 53.627 52.037 -0.309 0.000 0.616 220 A CB -1.168 17.450 19.000 -0.637 0.000 0.823 220 A HN 0.500 nan 8.150 nan 0.000 0.442 221 A N -0.767 121.937 122.820 -0.193 0.000 1.873 221 A HA -0.170 4.150 4.320 0.000 0.000 0.215 221 A C 1.953 179.523 177.584 -0.023 0.000 1.186 221 A CA 1.652 53.605 52.037 -0.139 0.000 0.616 221 A CB -1.045 17.866 19.000 -0.149 0.000 0.823 221 A HN 0.757 nan 8.150 nan 0.000 0.442 222 H N -1.351 117.685 119.070 -0.056 0.000 2.389 222 H HA -0.078 4.478 4.556 0.000 0.000 0.299 222 H C 2.305 177.586 175.328 -0.078 0.000 1.081 222 H CA 1.292 57.312 56.048 -0.047 0.000 1.345 222 H CB 0.059 29.810 29.762 -0.018 0.000 1.393 222 H HN 0.460 nan 8.280 nan 0.000 0.520 223 T N 0.284 114.862 114.554 0.039 0.000 2.732 223 T HA -0.093 4.257 4.350 0.000 0.000 0.261 223 T C 2.339 177.011 174.700 -0.047 0.000 1.040 223 T CA 1.012 63.102 62.100 -0.018 0.000 1.145 223 T CB -0.326 68.520 68.868 -0.036 0.000 0.866 223 T HN 0.431 nan 8.240 nan 0.000 0.427 224 A N 0.733 123.511 122.820 -0.069 0.000 1.855 224 A HA -0.084 4.236 4.320 0.000 0.000 0.215 224 A C 2.693 180.190 177.584 -0.145 0.000 1.191 224 A CA 1.628 53.611 52.037 -0.091 0.000 0.613 224 A CB -1.193 17.748 19.000 -0.098 0.000 0.829 224 A HN 0.681 nan 8.150 nan 0.000 0.442 225 C N -0.695 118.497 119.300 -0.181 0.000 2.466 225 C HA 0.084 4.544 4.460 0.000 0.000 0.278 225 C C 2.524 177.216 174.990 -0.497 0.000 1.288 225 C CA 0.651 59.460 59.018 -0.348 0.000 1.722 225 C CB -1.456 26.122 27.740 -0.271 0.000 2.017 225 C HN 0.572 nan 8.230 nan 0.000 0.488 226 I N 2.644 123.080 120.570 -0.224 0.000 2.233 226 I HA -0.172 3.998 4.170 0.000 0.000 0.243 226 I C 2.818 178.885 176.117 -0.083 0.000 1.093 226 I CA 1.849 63.074 61.300 -0.125 0.000 1.380 226 I CB -0.452 37.527 38.000 -0.036 0.000 1.067 226 I HN 0.424 nan 8.210 nan 0.000 0.413 227 S N 0.095 115.750 115.700 -0.074 0.000 2.365 227 S HA -0.338 4.132 4.470 0.000 0.000 0.225 227 S C 2.271 176.851 174.600 -0.033 0.000 1.039 227 S CA 1.541 59.717 58.200 -0.040 0.000 1.033 227 S CB -1.457 61.721 63.200 -0.036 0.000 0.887 227 S HN 0.617 nan 8.310 nan 0.000 0.447 228 C N 2.378 121.634 119.300 -0.074 0.000 2.432 228 C HA -0.069 4.391 4.460 0.000 0.000 0.277 228 C C 2.563 177.587 174.990 0.057 0.000 1.249 228 C CA 1.360 60.360 59.018 -0.030 0.000 1.725 228 C CB -1.814 25.897 27.740 -0.048 0.000 2.028 228 C HN 0.755 nan 8.230 nan 0.000 0.477 229 H N -0.256 118.824 119.070 0.016 0.000 2.352 229 H HA -0.171 4.385 4.556 0.000 0.000 0.299 229 H C 2.397 177.728 175.328 0.006 0.000 1.097 229 H CA 2.002 58.056 56.048 0.010 0.000 1.311 229 H CB -0.243 29.529 29.762 0.016 0.000 1.377 229 H HN 0.475 nan 8.280 nan 0.000 0.504 230 M N 0.306 119.980 119.600 0.123 0.000 2.229 230 M HA -0.165 4.315 4.480 0.000 0.000 0.264 230 M C 1.466 177.798 176.300 0.053 0.000 1.063 230 M CA 1.114 56.459 55.300 0.076 0.000 1.114 230 M CB 0.086 32.719 32.600 0.056 0.000 1.387 230 M HN 0.256 nan 8.290 nan 0.000 0.420 231 D N -0.006 120.421 120.400 0.045 0.000 2.097 231 D HA -0.102 4.538 4.640 0.000 0.000 0.197 231 D C 2.057 178.372 176.300 0.026 0.000 0.984 231 D CA 1.297 55.314 54.000 0.029 0.000 0.826 231 D CB -0.267 40.544 40.800 0.019 0.000 0.973 231 D HN 0.151 nan 8.370 nan 0.000 0.460 232 V N 1.491 121.426 119.914 0.035 0.000 2.594 232 V HA -0.188 3.932 4.120 0.000 0.000 0.253 232 V C 2.446 178.546 176.094 0.010 0.000 1.069 232 V CA 1.529 63.841 62.300 0.019 0.000 1.082 232 V CB -0.824 31.012 31.823 0.021 0.000 0.680 232 V HN 0.151 nan 8.190 nan 0.000 0.469 233 A N -0.099 122.735 122.820 0.023 0.000 2.015 233 A HA -0.154 4.166 4.320 0.000 0.000 0.219 233 A C 2.312 179.903 177.584 0.011 0.000 1.163 233 A CA 1.395 53.441 52.037 0.014 0.000 0.646 233 A CB -0.322 18.694 19.000 0.028 0.000 0.806 233 A HN 0.541 nan 8.150 nan 0.000 0.448 234 K N -0.365 120.043 120.400 0.015 0.000 2.097 234 K HA -0.120 4.200 4.320 0.000 0.000 0.206 234 K C 2.129 178.732 176.600 0.004 0.000 1.049 234 K CA 1.755 58.048 56.287 0.011 0.000 0.933 234 K CB -0.439 32.069 32.500 0.013 0.000 0.717 234 K HN 0.694 nan 8.250 nan 0.000 0.442 235 T N -1.420 113.134 114.554 0.000 0.000 3.035 235 T HA -0.007 4.344 4.350 0.000 0.000 0.268 235 T C 0.889 175.583 174.700 -0.009 0.000 1.109 235 T CA 0.805 62.902 62.100 -0.005 0.000 1.119 235 T CB -0.064 68.799 68.868 -0.009 0.000 0.900 235 T HN 0.202 nan 8.240 nan 0.000 0.503 236 K N -0.758 119.637 120.400 -0.010 0.000 3.509 236 K HA -0.107 4.213 4.320 0.000 0.000 0.302 236 K C 0.494 177.081 176.600 -0.022 0.000 1.355 236 K CA 0.401 56.681 56.287 -0.013 0.000 0.953 236 K CB -2.030 30.464 32.500 -0.010 0.000 1.321 236 K HN 0.744 nan 8.250 nan 0.000 0.461 237 A N 1.009 123.812 122.820 -0.028 0.000 2.267 237 A HA 0.324 4.644 4.320 0.000 0.000 0.271 237 A C 0.233 177.784 177.584 -0.055 0.000 1.131 237 A CA -0.156 51.856 52.037 -0.041 0.000 0.818 237 A CB 0.228 19.202 19.000 -0.044 0.000 1.118 237 A HN 0.195 nan 8.150 nan 0.000 0.501 238 E N -0.080 120.076 120.200 -0.073 0.000 2.413 238 E HA 0.290 4.640 4.350 0.000 0.000 0.263 238 E C -0.026 176.498 176.600 -0.127 0.000 1.015 238 E CA 0.546 56.886 56.400 -0.100 0.000 0.916 238 E CB 0.885 30.515 29.700 -0.117 0.000 0.947 238 E HN 0.630 nan 8.360 nan 0.000 0.440 239 T N 0.454 114.913 114.554 -0.158 0.000 2.731 239 T HA 0.582 4.932 4.350 0.000 0.000 0.300 239 T C -0.252 174.216 174.700 -0.387 0.000 1.283 239 T CA -0.145 61.828 62.100 -0.212 0.000 1.005 239 T CB 1.292 70.096 68.868 -0.107 0.000 1.420 239 T HN 0.435 nan 8.240 nan 0.000 0.503 240 G N 1.294 109.610 108.800 -0.806 0.000 2.580 240 G HA2 0.622 4.582 3.960 0.000 0.000 0.278 240 G HA3 0.622 4.582 3.960 0.000 0.000 0.278 240 G C -2.684 171.812 174.900 -0.674 0.000 1.212 240 G CA -1.207 43.096 45.100 -1.329 0.000 0.939 240 G HN 0.605 nan 8.290 nan 0.000 0.513 241 P HA 0.272 nan 4.420 nan 0.000 0.272 241 P C 0.277 177.672 177.300 0.159 0.000 1.223 241 P CA -0.379 62.727 63.100 0.010 0.000 0.784 241 P CB 1.602 33.342 31.700 0.067 0.000 0.923 242 V N -0.286 119.698 119.914 0.116 0.000 3.251 242 V HA 0.103 4.223 4.120 0.000 0.000 0.239 242 V C 0.468 176.629 176.094 0.113 0.000 1.332 242 V CA 0.377 62.751 62.300 0.123 0.000 1.224 242 V CB -0.412 31.478 31.823 0.112 0.000 1.004 242 V HN 0.483 nan 8.190 nan 0.000 0.464 243 N N 0.531 119.300 118.700 0.115 0.000 2.458 243 N HA -0.007 4.733 4.740 0.000 0.000 0.258 243 N C 1.234 176.822 175.510 0.130 0.000 1.219 243 N CA 0.478 53.608 53.050 0.135 0.000 0.902 243 N CB 0.966 39.522 38.487 0.115 0.000 1.076 243 N HN 0.340 nan 8.380 nan 0.000 0.455 244 C N 1.420 120.818 119.300 0.164 0.000 2.376 244 C HA -0.235 4.225 4.460 0.000 0.000 0.275 244 C C 2.590 177.706 174.990 0.210 0.000 1.200 244 C CA 1.115 60.260 59.018 0.210 0.000 1.756 244 C CB -1.485 26.407 27.740 0.254 0.000 2.050 244 C HN 0.851 nan 8.230 nan 0.000 0.460 245 A N 1.034 123.957 122.820 0.172 0.000 1.986 245 A HA 0.038 4.358 4.320 0.000 0.000 0.220 245 A C 2.398 180.040 177.584 0.097 0.000 1.171 245 A CA 2.140 54.255 52.037 0.131 0.000 0.640 245 A CB -1.266 17.793 19.000 0.097 0.000 0.811 245 A HN 0.648 nan 8.150 nan 0.000 0.451 246 G N -1.593 107.268 108.800 0.101 0.000 2.450 246 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 246 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 246 G C 1.407 176.404 174.900 0.162 0.000 1.130 246 G CA 1.412 46.582 45.100 0.117 0.000 0.760 246 G HN 0.538 nan 8.290 nan 0.000 0.557 247 C N -1.510 117.828 119.300 0.063 0.000 2.820 247 C HA 0.339 4.799 4.460 0.000 0.000 0.323 247 C C 1.955 176.873 174.990 -0.120 0.000 1.279 247 C CA -0.011 59.001 59.018 -0.010 0.000 1.790 247 C CB -0.356 27.247 27.740 -0.227 0.000 2.328 247 C HN 0.486 nan 8.230 nan 0.000 0.579 248 H N 0.060 119.118 119.070 -0.020 0.000 2.740 248 H HA 0.395 4.952 4.556 0.000 0.000 0.265 248 H C 0.893 176.094 175.328 -0.212 0.000 0.978 248 H CA 0.562 56.464 56.048 -0.244 0.000 1.198 248 H CB 0.115 29.710 29.762 -0.279 0.000 1.467 248 H HN 0.365 nan 8.280 nan 0.000 0.511 249 A N 2.019 124.847 122.820 0.012 0.000 2.301 249 A HA 0.362 4.682 4.320 0.000 0.000 0.298 249 A C -1.464 176.076 177.584 -0.074 0.000 1.185 249 A CA -1.325 50.702 52.037 -0.016 0.000 0.830 249 A CB 0.913 19.920 19.000 0.011 0.000 1.112 249 A HN -0.055 nan 8.150 nan 0.000 0.508 250 P HA -0.161 nan 4.420 nan 0.000 0.218 250 P C 0.740 177.970 177.300 -0.116 0.000 1.148 250 P CA 1.429 64.474 63.100 -0.091 0.000 0.822 250 P CB 0.232 31.901 31.700 -0.052 0.000 0.784 251 E N 0.055 120.203 120.200 -0.087 0.000 2.085 251 E HA -0.144 4.206 4.350 0.000 0.000 0.194 251 E C 2.138 178.650 176.600 -0.147 0.000 0.994 251 E CA 1.695 58.040 56.400 -0.091 0.000 0.801 251 E CB -1.218 28.451 29.700 -0.051 0.000 0.743 251 E HN 0.209 nan 8.360 nan 0.000 0.453 252 A N 0.684 123.405 122.820 -0.164 0.000 1.930 252 A HA -0.140 4.181 4.320 0.000 0.000 0.215 252 A C 2.071 179.265 177.584 -0.649 0.000 1.176 252 A CA 0.983 52.879 52.037 -0.235 0.000 0.632 252 A CB -0.297 18.655 19.000 -0.080 0.000 0.819 252 A HN 0.154 nan 8.150 nan 0.000 0.445 253 Q N -0.471 118.934 119.800 -0.660 0.000 2.124 253 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 253 Q C 2.254 177.726 176.000 -0.880 0.000 0.977 253 Q CA 1.321 56.487 55.803 -1.062 0.000 0.850 253 Q CB -0.357 28.159 28.738 -0.369 0.000 0.901 253 Q HN 0.671 nan 8.270 nan 0.000 0.429 254 A N 0.887 123.435 122.820 -0.453 0.000 2.121 254 A HA -0.148 4.172 4.320 0.000 0.000 0.218 254 A C 1.732 179.170 177.584 -0.244 0.000 1.154 254 A CA 1.072 52.950 52.037 -0.266 0.000 0.679 254 A CB -0.092 18.815 19.000 -0.155 0.000 0.795 254 A HN 0.144 nan 8.150 nan 0.000 0.458 255 K N -1.093 119.101 120.400 -0.344 0.000 2.305 255 K HA 0.166 4.486 4.320 0.000 0.000 0.199 255 K C -0.372 176.216 176.600 -0.020 0.000 1.047 255 K CA -0.149 56.039 56.287 -0.164 0.000 0.976 255 K CB -0.059 32.365 32.500 -0.126 0.000 0.765 255 K HN 0.548 nan 8.250 nan 0.000 0.474 256 F N 2.723 122.658 119.950 -0.026 0.000 2.607 256 F HA -0.069 4.458 4.527 0.000 0.000 0.374 256 F C 0.872 176.652 175.800 -0.034 0.000 1.104 256 F CA -0.622 57.356 58.000 -0.037 0.000 1.296 256 F CB 0.215 39.195 39.000 -0.034 0.000 1.085 256 F HN -0.084 nan 8.300 nan 0.000 0.584 257 K N 2.814 123.306 120.400 0.153 0.000 2.484 257 K HA 0.207 4.527 4.320 0.000 0.000 0.280 257 K C -1.212 175.432 176.600 0.074 0.000 1.013 257 K CA -0.111 56.218 56.287 0.070 0.000 1.029 257 K CB 0.553 33.064 32.500 0.018 0.000 0.902 257 K HN 0.417 nan 8.250 nan 0.000 0.481 258 V N 5.466 125.418 119.914 0.063 0.000 2.495 258 V HA 0.311 4.431 4.120 0.000 0.000 0.298 258 V C -0.657 175.468 176.094 0.052 0.000 1.031 258 V CA -1.004 61.334 62.300 0.063 0.000 0.871 258 V CB 1.843 33.704 31.823 0.063 0.000 0.988 258 V HN 0.618 nan 8.190 nan 0.000 0.432 259 V N 5.631 125.583 119.914 0.064 0.000 2.439 259 V HA 0.390 4.510 4.120 0.000 0.000 0.282 259 V C 1.058 177.178 176.094 0.043 0.000 1.039 259 V CA -0.259 62.083 62.300 0.070 0.000 0.913 259 V CB 1.378 33.283 31.823 0.137 0.000 0.983 259 V HN 0.850 nan 8.190 nan 0.000 0.460 260 R N 2.252 122.767 120.500 0.025 0.000 2.052 260 R HA 0.033 4.373 4.340 0.000 0.000 0.224 260 R C 0.592 176.883 176.300 -0.015 0.000 1.165 260 R CA 0.819 56.923 56.100 0.007 0.000 0.939 260 R CB 0.231 30.534 30.300 0.005 0.000 0.834 260 R HN 0.712 nan 8.270 nan 0.000 0.435 261 E N 1.051 121.233 120.200 -0.029 0.000 1.986 261 E HA 0.093 4.443 4.350 0.000 0.000 0.264 261 E C -1.454 175.064 176.600 -0.137 0.000 1.023 261 E CA -0.265 56.096 56.400 -0.064 0.000 0.834 261 E CB 1.325 30.994 29.700 -0.051 0.000 1.111 261 E HN 0.098 nan 8.360 nan 0.000 0.417 262 V N 5.372 125.178 119.914 -0.180 0.000 2.394 262 V HA 0.600 4.720 4.120 0.000 0.000 0.282 262 V C -2.222 173.652 176.094 -0.367 0.000 1.031 262 V CA -2.007 60.062 62.300 -0.385 0.000 0.881 262 V CB 0.976 32.665 31.823 -0.223 0.000 0.982 262 V HN 0.580 nan 8.190 nan 0.000 0.451 263 P HA 0.096 nan 4.420 nan 0.000 0.269 263 P C -0.344 176.866 177.300 -0.149 0.000 1.217 263 P CA -0.333 62.605 63.100 -0.271 0.000 0.783 263 P CB 0.413 31.964 31.700 -0.248 0.000 0.898 264 R N 1.480 121.942 120.500 -0.064 0.000 2.522 264 R HA 0.069 4.409 4.340 0.000 0.000 0.284 264 R C -0.280 176.034 176.300 0.025 0.000 1.032 264 R CA -0.428 55.665 56.100 -0.012 0.000 1.049 264 R CB -0.188 30.115 30.300 0.006 0.000 0.956 264 R HN 0.358 nan 8.270 nan 0.000 0.422 265 L N 4.530 125.778 121.223 0.041 0.000 2.313 265 L HA 0.183 4.523 4.340 0.000 0.000 0.282 265 L C -0.895 176.014 176.870 0.065 0.000 1.092 265 L CA 0.288 55.173 54.840 0.074 0.000 0.831 265 L CB 1.082 43.166 42.059 0.041 0.000 1.159 265 L HN 0.630 nan 8.230 nan 0.000 0.442 266 D N 4.399 124.848 120.400 0.081 0.000 2.427 266 D HA 0.325 4.965 4.640 0.000 0.000 0.226 266 D C 0.101 176.440 176.300 0.065 0.000 1.076 266 D CA -0.136 53.905 54.000 0.067 0.000 0.849 266 D CB 0.615 41.456 40.800 0.067 0.000 1.052 266 D HN 0.528 nan 8.370 nan 0.000 0.515 267 R N 2.777 123.298 120.500 0.035 0.000 2.616 267 R HA 0.274 4.614 4.340 0.000 0.000 0.427 267 R C 0.701 176.990 176.300 -0.018 0.000 1.030 267 R CA 0.313 56.419 56.100 0.011 0.000 1.133 267 R CB 0.369 30.657 30.300 -0.019 0.000 1.444 267 R HN 0.727 nan 8.270 nan 0.000 0.578 268 G N 1.700 110.494 108.800 -0.010 0.000 2.162 268 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 268 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 268 G C -0.232 174.637 174.900 -0.052 0.000 0.976 268 G CA 0.486 45.569 45.100 -0.028 0.000 0.655 268 G HN 0.424 nan 8.290 nan 0.000 0.533 269 Q N 1.179 120.941 119.800 -0.063 0.000 2.340 269 Q HA 0.575 4.915 4.340 0.000 0.000 0.249 269 Q C -1.775 174.141 176.000 -0.141 0.000 0.957 269 Q CA -1.704 54.015 55.803 -0.140 0.000 0.882 269 Q CB 0.432 29.073 28.738 -0.162 0.000 1.235 269 Q HN 0.358 nan 8.270 nan 0.000 0.439 270 P HA -0.005 nan 4.420 nan 0.000 0.269 270 P C -0.620 176.655 177.300 -0.041 0.000 1.215 270 P CA -0.124 62.913 63.100 -0.105 0.000 0.780 270 P CB 0.846 32.487 31.700 -0.098 0.000 0.898 271 D N 0.367 120.776 120.400 0.015 0.000 2.149 271 D HA 0.079 4.719 4.640 0.000 0.000 0.206 271 D C 0.669 177.003 176.300 0.057 0.000 0.967 271 D CA 1.137 55.168 54.000 0.051 0.000 0.848 271 D CB -0.240 40.576 40.800 0.028 0.000 0.998 271 D HN 0.475 nan 8.370 nan 0.000 0.474 272 A N 0.165 123.010 122.820 0.042 0.000 2.291 272 A HA 0.748 5.068 4.320 0.000 0.000 0.311 272 A C -0.506 177.124 177.584 0.077 0.000 1.224 272 A CA -0.539 51.529 52.037 0.053 0.000 0.821 272 A CB 1.054 20.076 19.000 0.038 0.000 1.172 272 A HN 0.123 nan 8.150 nan 0.000 0.494 273 A N 1.964 124.873 122.820 0.149 0.000 2.312 273 A HA 0.701 5.021 4.320 0.000 0.000 0.328 273 A C -0.793 176.876 177.584 0.141 0.000 1.158 273 A CA -0.476 51.656 52.037 0.159 0.000 0.821 273 A CB 0.812 19.971 19.000 0.266 0.000 1.170 273 A HN 1.380 nan 8.150 nan 0.000 0.490 274 L N 3.426 124.694 121.223 0.074 0.000 2.301 274 L HA 0.520 4.860 4.340 0.000 0.000 0.278 274 L C -0.843 176.034 176.870 0.013 0.000 1.022 274 L CA -0.266 54.599 54.840 0.042 0.000 0.854 274 L CB 0.182 42.249 42.059 0.015 0.000 1.226 274 L HN 0.541 nan 8.230 nan 0.000 0.429 275 I N 5.925 126.495 120.570 -0.001 0.000 2.352 275 I HA 0.286 4.456 4.170 0.000 0.000 0.290 275 I C -0.333 175.763 176.117 -0.035 0.000 1.036 275 I CA -0.132 61.142 61.300 -0.043 0.000 1.336 275 I CB 0.624 38.557 38.000 -0.111 0.000 1.407 275 I HN 0.424 nan 8.210 nan 0.000 0.497 276 L N 8.085 129.289 121.223 -0.031 0.000 2.342 276 L HA 0.499 4.839 4.340 0.000 0.000 0.271 276 L C -2.199 174.664 176.870 -0.012 0.000 1.008 276 L CA -1.871 52.956 54.840 -0.023 0.000 0.818 276 L CB 2.103 44.141 42.059 -0.036 0.000 1.296 276 L HN 0.379 nan 8.230 nan 0.000 0.427 277 P HA 0.088 nan 4.420 nan 0.000 0.260 277 P C -0.466 176.837 177.300 0.005 0.000 1.651 277 P CA -0.130 62.978 63.100 0.014 0.000 1.139 277 P CB 0.279 31.997 31.700 0.029 0.000 1.756 278 V N 7.279 127.195 119.914 0.003 0.000 2.439 278 V HA 0.064 4.184 4.120 0.000 0.000 0.271 278 V C -0.686 175.413 176.094 0.009 0.000 1.040 278 V CA -1.022 61.278 62.300 -0.000 0.000 1.002 278 V CB 0.962 32.782 31.823 -0.004 0.000 1.000 278 V HN 0.373 nan 8.190 nan 0.000 0.477 279 P HA 0.019 nan 4.420 nan 0.000 0.219 279 P C 0.844 178.153 177.300 0.014 0.000 1.150 279 P CA 1.410 64.518 63.100 0.013 0.000 0.814 279 P CB 0.207 31.912 31.700 0.009 0.000 0.787 280 G N 1.297 110.101 108.800 0.006 0.000 2.894 280 G HA2 -0.233 3.727 3.960 0.000 0.000 0.247 280 G HA3 -0.233 3.727 3.960 0.000 0.000 0.247 280 G C 0.054 174.959 174.900 0.008 0.000 1.442 280 G CA 0.158 45.261 45.100 0.004 0.000 0.897 280 G HN 0.529 nan 8.290 nan 0.000 0.550 281 K N 0.210 120.614 120.400 0.006 0.000 2.952 281 K HA 0.523 4.843 4.320 0.000 0.000 0.323 281 K C 0.523 177.135 176.600 0.020 0.000 1.003 281 K CA 0.124 56.417 56.287 0.009 0.000 1.156 281 K CB 0.027 32.529 32.500 0.005 0.000 1.339 281 K HN 0.765 nan 8.250 nan 0.000 0.516 287 M N 3.136 122.746 119.600 0.017 0.000 2.720 287 M HA 0.087 4.567 4.480 0.000 0.000 0.328 287 M C 0.051 176.362 176.300 0.018 0.000 1.682 287 M CA 0.947 56.258 55.300 0.018 0.000 1.381 287 M CB -0.315 32.300 32.600 0.024 0.000 1.868 287 M HN 0.289 nan 8.290 nan 0.000 0.459 288 K N 1.470 121.878 120.400 0.013 0.000 2.362 288 K HA 0.584 4.904 4.320 0.000 0.000 0.245 288 K C 0.484 177.092 176.600 0.014 0.000 1.040 288 K CA -0.348 55.946 56.287 0.011 0.000 0.961 288 K CB 0.824 33.328 32.500 0.008 0.000 1.252 288 K HN 0.731 nan 8.250 nan 0.000 0.503 289 G N -1.041 107.767 108.800 0.013 0.000 2.451 289 G HA2 0.271 4.231 3.960 0.000 0.000 0.303 289 G HA3 0.271 4.231 3.960 0.000 0.000 0.303 289 G C 0.417 175.323 174.900 0.009 0.000 1.166 289 G CA -0.299 44.811 45.100 0.016 0.000 0.884 289 G HN 0.666 nan 8.290 nan 0.000 0.514 290 T N -2.480 112.075 114.554 0.003 0.000 2.964 290 T HA 0.279 4.629 4.350 0.000 0.000 0.249 290 T C 0.982 175.666 174.700 -0.027 0.000 1.000 290 T CA -0.113 61.980 62.100 -0.012 0.000 0.992 290 T CB 0.160 69.016 68.868 -0.021 0.000 1.087 290 T HN 0.245 nan 8.240 nan 0.000 0.489 291 M N 1.651 121.228 119.600 -0.039 0.000 2.444 291 M HA 0.531 5.011 4.480 0.000 0.000 0.319 291 M C -0.100 176.221 176.300 0.034 0.000 1.183 291 M CA -0.737 54.516 55.300 -0.079 0.000 1.032 291 M CB 1.187 33.598 32.600 -0.316 0.000 1.569 291 M HN -0.014 nan 8.290 nan 0.000 0.468 292 K N 2.083 122.522 120.400 0.065 0.000 2.518 292 K HA 0.038 4.358 4.320 0.000 0.000 0.276 292 K C -2.129 174.600 176.600 0.215 0.000 0.974 292 K CA -0.317 56.046 56.287 0.127 0.000 0.986 292 K CB -0.270 32.309 32.500 0.132 0.000 0.901 292 K HN 0.346 nan 8.250 nan 0.000 0.497 293 P HA 0.061 nan 4.420 nan 0.000 0.277 293 P C -0.901 176.432 177.300 0.055 0.000 1.276 293 P CA -0.371 62.784 63.100 0.090 0.000 0.788 293 P CB 0.594 32.311 31.700 0.028 0.000 1.114 294 V N -0.152 119.758 119.914 -0.007 0.000 2.409 294 V HA 0.467 4.587 4.120 0.000 0.000 0.290 294 V C 0.456 176.561 176.094 0.019 0.000 1.017 294 V CA -0.962 61.307 62.300 -0.052 0.000 0.841 294 V CB 0.695 32.410 31.823 -0.180 0.000 1.003 294 V HN 0.724 nan 8.190 nan 0.000 0.426 295 A N 4.916 127.767 122.820 0.053 0.000 2.388 295 A HA 0.753 5.073 4.320 0.000 0.000 0.257 295 A C -0.924 176.770 177.584 0.184 0.000 1.095 295 A CA 0.021 52.118 52.037 0.100 0.000 0.791 295 A CB 0.304 19.349 19.000 0.075 0.000 1.029 295 A HN 0.886 nan 8.150 nan 0.000 0.489 296 F N 1.908 121.870 119.950 0.020 0.000 2.557 296 F HA 0.365 4.892 4.527 0.000 0.000 0.316 296 F C -0.563 175.291 175.800 0.091 0.000 1.141 296 F CA -1.238 56.782 58.000 0.032 0.000 0.922 296 F CB 1.877 40.866 39.000 -0.018 0.000 1.194 296 F HN 0.539 nan 8.300 nan 0.000 0.443 297 D N 5.027 125.199 120.400 -0.381 0.000 2.498 297 D HA 0.013 4.653 4.640 0.000 0.000 0.229 297 D C 1.411 177.362 176.300 -0.582 0.000 1.188 297 D CA 0.586 54.394 54.000 -0.319 0.000 1.028 297 D CB -0.183 40.536 40.800 -0.134 0.000 1.087 297 D HN 0.731 nan 8.370 nan 0.000 0.510 298 H N 3.358 122.092 119.070 -0.559 0.000 2.319 298 H HA -0.143 4.413 4.556 0.000 0.000 0.297 298 H C 1.688 176.943 175.328 -0.122 0.000 1.097 298 H CA 1.431 57.278 56.048 -0.335 0.000 1.285 298 H CB 0.528 30.307 29.762 0.028 0.000 1.368 298 H HN 0.347 nan 8.280 nan 0.000 0.495 299 K N 0.273 120.702 120.400 0.048 0.000 2.097 299 K HA -0.088 4.232 4.320 0.000 0.000 0.206 299 K C 2.191 178.762 176.600 -0.047 0.000 1.049 299 K CA 0.982 57.289 56.287 0.034 0.000 0.933 299 K CB -0.067 32.453 32.500 0.034 0.000 0.717 299 K HN 0.285 nan 8.250 nan 0.000 0.442 300 A N 0.058 122.820 122.820 -0.096 0.000 1.929 300 A HA -0.126 4.195 4.320 0.000 0.000 0.216 300 A C 1.633 179.106 177.584 -0.184 0.000 1.176 300 A CA 1.237 53.192 52.037 -0.137 0.000 0.628 300 A CB -0.594 18.309 19.000 -0.163 0.000 0.816 300 A HN 0.388 nan 8.150 nan 0.000 0.444 301 H N -0.200 118.727 119.070 -0.239 0.000 2.428 301 H HA -0.006 4.550 4.556 0.000 0.000 0.296 301 H C 1.978 177.229 175.328 -0.129 0.000 1.062 301 H CA 1.600 57.543 56.048 -0.175 0.000 1.350 301 H CB 0.022 29.669 29.762 -0.193 0.000 1.403 301 H HN 0.624 nan 8.280 nan 0.000 0.533 302 E N 0.073 120.236 120.200 -0.061 0.000 2.110 302 E HA -0.150 4.200 4.350 0.000 0.000 0.193 302 E C 2.182 178.770 176.600 -0.021 0.000 0.988 302 E CA 0.871 57.249 56.400 -0.037 0.000 0.804 302 E CB -0.029 29.663 29.700 -0.013 0.000 0.745 302 E HN 0.510 nan 8.360 nan 0.000 0.458 303 A N 0.639 123.434 122.820 -0.043 0.000 2.119 303 A HA -0.074 4.246 4.320 0.000 0.000 0.216 303 A C 1.822 179.377 177.584 -0.049 0.000 1.152 303 A CA 0.871 52.880 52.037 -0.047 0.000 0.708 303 A CB 0.152 19.118 19.000 -0.057 0.000 0.805 303 A HN -0.065 nan 8.150 nan 0.000 0.460 304 K N -0.810 119.556 120.400 -0.057 0.000 2.367 304 K HA 0.349 4.669 4.320 0.000 0.000 0.195 304 K C 0.796 177.391 176.600 -0.008 0.000 1.060 304 K CA 0.681 56.938 56.287 -0.050 0.000 1.022 304 K CB 0.261 32.701 32.500 -0.099 0.000 0.894 304 K HN 0.396 nan 8.250 nan 0.000 0.540 305 A N 1.313 124.143 122.820 0.017 0.000 2.287 305 A HA 0.243 4.563 4.320 0.000 0.000 0.273 305 A C 0.436 178.043 177.584 0.038 0.000 1.091 305 A CA -0.283 51.781 52.037 0.044 0.000 0.817 305 A CB 0.182 19.224 19.000 0.070 0.000 1.069 305 A HN 0.249 nan 8.150 nan 0.000 0.492 306 N N -0.491 118.238 118.700 0.050 0.000 2.373 306 N HA 0.166 4.906 4.740 0.000 0.000 0.181 306 N C -0.662 174.888 175.510 0.068 0.000 1.082 306 N CA 0.848 53.931 53.050 0.055 0.000 0.885 306 N CB 0.290 38.813 38.487 0.059 0.000 0.977 306 N HN 0.820 nan 8.380 nan 0.000 0.462 307 D N -2.326 118.115 120.400 0.069 0.000 3.182 307 D HA 0.203 4.843 4.640 0.000 0.000 0.352 307 D C -0.213 176.138 176.300 0.085 0.000 1.421 307 D CA -0.699 53.345 54.000 0.072 0.000 0.912 307 D CB 0.154 41.007 40.800 0.090 0.000 1.461 307 D HN -0.119 nan 8.370 nan 0.000 0.548 308 C N -1.182 118.178 119.300 0.100 0.000 2.513 308 C HA 0.310 4.770 4.460 0.000 0.000 0.292 308 C C 2.371 177.486 174.990 0.208 0.000 1.359 308 C CA 0.197 59.325 59.018 0.183 0.000 1.778 308 C CB -1.011 26.818 27.740 0.148 0.000 2.180 308 C HN 0.589 nan 8.230 nan 0.000 0.509 309 R N 1.293 121.879 120.500 0.144 0.000 2.198 309 R HA -0.205 4.135 4.340 0.000 0.000 0.258 309 R C 1.937 178.311 176.300 0.123 0.000 1.173 309 R CA 2.095 58.274 56.100 0.132 0.000 0.991 309 R CB -0.529 29.835 30.300 0.106 0.000 0.879 309 R HN 0.559 nan 8.270 nan 0.000 0.460 310 T N -1.080 113.533 114.554 0.098 0.000 2.833 310 T HA -0.149 4.201 4.350 0.000 0.000 0.269 310 T C 1.693 176.419 174.700 0.044 0.000 1.054 310 T CA 1.372 63.513 62.100 0.068 0.000 1.135 310 T CB -0.060 68.841 68.868 0.056 0.000 0.869 310 T HN 0.428 nan 8.240 nan 0.000 0.466 311 C N -0.317 118.990 119.300 0.011 0.000 2.480 311 C HA 0.153 4.613 4.460 0.000 0.000 0.304 311 C C 1.271 176.194 174.990 -0.111 0.000 1.399 311 C CA -0.587 58.366 59.018 -0.109 0.000 1.900 311 C CB -0.624 26.953 27.740 -0.271 0.000 2.194 311 C HN 0.519 nan 8.230 nan 0.000 0.550 312 H N 2.344 121.443 119.070 0.048 0.000 3.195 312 H HA 0.045 4.601 4.556 0.000 0.000 0.241 312 H C 1.116 176.427 175.328 -0.028 0.000 1.823 312 H CA 0.487 56.526 56.048 -0.014 0.000 1.466 312 H CB -0.559 29.201 29.762 -0.002 0.000 1.819 312 H HN 0.779 nan 8.280 nan 0.000 0.575 313 H N -1.316 117.798 119.070 0.073 0.000 2.524 313 H HA -0.017 4.539 4.556 0.000 0.000 0.282 313 H C 1.127 176.487 175.328 0.053 0.000 1.016 313 H CA 0.657 56.738 56.048 0.054 0.000 1.270 313 H CB 0.037 29.818 29.762 0.030 0.000 1.394 313 H HN 0.204 nan 8.280 nan 0.000 0.568 314 V N -0.918 118.767 119.914 -0.381 0.000 2.806 314 V HA 0.308 4.429 4.120 0.000 0.000 0.239 314 V C 0.884 176.924 176.094 -0.091 0.000 1.113 314 V CA 0.370 62.568 62.300 -0.170 0.000 1.137 314 V CB 0.032 31.726 31.823 -0.215 0.000 0.865 314 V HN 0.186 nan 8.190 nan 0.000 0.482 315 R N -0.917 119.525 120.500 -0.096 0.000 2.643 315 R HA 0.522 4.862 4.340 0.000 0.000 0.269 315 R C -1.533 174.754 176.300 -0.021 0.000 1.037 315 R CA -0.742 55.327 56.100 -0.052 0.000 0.894 315 R CB 2.449 32.709 30.300 -0.068 0.000 1.238 315 R HN 0.137 nan 8.270 nan 0.000 0.459 316 I N 2.451 122.971 120.570 -0.083 0.000 2.598 316 I HA 0.065 4.235 4.170 0.000 0.000 0.284 316 I C 0.185 176.212 176.117 -0.149 0.000 1.140 316 I CA 1.170 62.320 61.300 -0.250 0.000 1.420 316 I CB 0.242 38.066 38.000 -0.293 0.000 1.387 316 I HN 0.534 nan 8.210 nan 0.000 0.553 317 D N 2.351 122.686 120.400 -0.109 0.000 2.995 317 D HA 0.035 4.675 4.640 0.000 0.000 0.303 317 D C -0.602 175.738 176.300 0.066 0.000 1.226 317 D CA -0.195 53.788 54.000 -0.029 0.000 0.727 317 D CB 0.687 41.471 40.800 -0.027 0.000 1.263 317 D HN 0.523 nan 8.370 nan 0.000 0.442 318 T N -1.434 113.141 114.554 0.035 0.000 2.701 318 T HA 0.258 4.608 4.350 0.000 0.000 0.303 318 T C 1.599 176.333 174.700 0.056 0.000 1.030 318 T CA 0.240 62.370 62.100 0.049 0.000 1.010 318 T CB 0.273 69.146 68.868 0.008 0.000 1.007 318 T HN 0.500 nan 8.240 nan 0.000 0.532 319 C N 0.505 119.825 119.300 0.033 0.000 2.504 319 C HA 0.077 4.537 4.460 0.000 0.000 0.279 319 C C 3.018 178.059 174.990 0.085 0.000 1.358 319 C CA 0.552 59.612 59.018 0.071 0.000 1.747 319 C CB -1.485 26.260 27.740 0.009 0.000 2.037 319 C HN 1.066 nan 8.230 nan 0.000 0.503 320 T N 0.274 114.847 114.554 0.030 0.000 3.098 320 T HA 0.014 4.364 4.350 0.000 0.000 0.266 320 T C 1.686 176.382 174.700 -0.007 0.000 1.145 320 T CA 1.147 63.259 62.100 0.020 0.000 1.092 320 T CB -0.328 68.540 68.868 0.000 0.000 0.908 320 T HN 0.517 nan 8.240 nan 0.000 0.526 321 A N -0.134 122.673 122.820 -0.021 0.000 2.067 321 A HA 0.092 4.413 4.320 0.000 0.000 0.219 321 A C 2.362 179.895 177.584 -0.085 0.000 1.158 321 A CA 1.136 53.144 52.037 -0.047 0.000 0.661 321 A CB -0.822 18.149 19.000 -0.048 0.000 0.801 321 A HN 0.705 nan 8.150 nan 0.000 0.452 322 C N -3.062 116.164 119.300 -0.123 0.000 2.638 322 C HA 0.251 4.711 4.460 0.000 0.000 0.470 322 C C 0.584 175.417 174.990 -0.261 0.000 1.382 322 C CA -0.561 58.311 59.018 -0.244 0.000 2.604 322 C CB -0.504 27.002 27.740 -0.391 0.000 2.937 322 C HN 0.595 nan 8.230 nan 0.000 0.556 323 H N 3.063 122.112 119.070 -0.035 0.000 3.118 323 H HA 0.206 4.762 4.556 0.000 0.000 0.266 323 H C 0.311 175.627 175.328 -0.021 0.000 1.465 323 H CA 0.515 56.549 56.048 -0.024 0.000 1.460 323 H CB -0.290 29.456 29.762 -0.027 0.000 1.661 323 H HN 0.549 nan 8.280 nan 0.000 0.516 324 T N -1.781 112.809 114.554 0.060 0.000 2.849 324 T HA 0.111 4.461 4.350 0.000 0.000 0.284 324 T C 1.941 176.681 174.700 0.066 0.000 1.004 324 T CA -0.862 61.266 62.100 0.047 0.000 1.021 324 T CB 1.453 70.338 68.868 0.028 0.000 1.013 324 T HN 0.169 nan 8.240 nan 0.000 0.527 325 V N 1.345 121.288 119.914 0.049 0.000 2.252 325 V HA -0.270 3.850 4.120 0.000 0.000 0.255 325 V C 2.667 178.799 176.094 0.063 0.000 1.071 325 V CA 2.375 64.705 62.300 0.051 0.000 1.050 325 V CB -0.892 30.954 31.823 0.038 0.000 0.654 325 V HN 0.864 nan 8.190 nan 0.000 0.448 326 N N -0.372 118.368 118.700 0.067 0.000 2.416 326 N HA 0.139 4.879 4.740 0.000 0.000 0.177 326 N C 0.835 176.423 175.510 0.131 0.000 1.036 326 N CA 1.112 54.212 53.050 0.084 0.000 0.901 326 N CB 0.415 38.947 38.487 0.076 0.000 0.976 326 N HN 0.687 nan 8.380 nan 0.000 0.444 327 G N -0.285 108.589 108.800 0.123 0.000 2.716 327 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 327 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 327 G C -0.350 174.631 174.900 0.135 0.000 1.337 327 G CA -0.099 45.082 45.100 0.135 0.000 0.829 327 G HN 0.410 nan 8.290 nan 0.000 0.599 328 T N -1.416 113.091 114.554 -0.078 0.000 2.907 328 T HA 0.864 5.214 4.350 0.000 0.000 0.290 328 T C 1.566 175.737 174.700 -0.881 0.000 1.066 328 T CA 0.288 62.241 62.100 -0.244 0.000 1.012 328 T CB 1.724 70.478 68.868 -0.190 0.000 1.184 328 T HN 2.194 nan 8.240 nan 0.000 0.522 329 A N 0.320 122.556 122.820 -0.974 0.000 1.972 329 A HA -0.044 4.276 4.320 0.000 0.000 0.219 329 A C 1.812 179.076 177.584 -0.533 0.000 1.169 329 A CA 1.793 53.218 52.037 -1.021 0.000 0.635 329 A CB -1.231 17.518 19.000 -0.420 0.000 0.810 329 A HN 0.887 nan 8.150 nan 0.000 0.446 330 D N 0.114 120.295 120.400 -0.366 0.000 2.158 330 D HA -0.119 4.521 4.640 0.000 0.000 0.197 330 D C 1.991 178.124 176.300 -0.279 0.000 0.995 330 D CA 1.788 55.632 54.000 -0.260 0.000 0.846 330 D CB -0.093 40.580 40.800 -0.211 0.000 0.941 330 D HN 0.579 nan 8.370 nan 0.000 0.456 331 S N -1.112 114.373 115.700 -0.357 0.000 2.582 331 S HA 0.217 4.687 4.470 0.000 0.000 0.234 331 S C 0.553 175.030 174.600 -0.205 0.000 0.961 331 S CA -0.467 57.542 58.200 -0.319 0.000 0.953 331 S CB 0.172 63.069 63.200 -0.506 0.000 0.800 331 S HN 0.039 nan 8.310 nan 0.000 0.471 332 K N 0.664 120.879 120.400 -0.309 0.000 3.071 332 K HA -0.237 4.083 4.320 0.000 0.000 0.262 332 K C -0.423 176.157 176.600 -0.033 0.000 0.977 332 K CA 0.748 56.908 56.287 -0.210 0.000 0.721 332 K CB -2.438 30.044 32.500 -0.030 0.000 1.293 332 K HN 0.539 nan 8.250 nan 0.000 0.475 333 F N -4.439 115.514 119.950 0.005 0.000 2.871 333 F HA -0.298 4.229 4.527 0.000 0.000 0.326 333 F C 0.389 176.218 175.800 0.049 0.000 0.675 333 F CA 0.553 58.564 58.000 0.019 0.000 1.188 333 F CB -1.714 37.294 39.000 0.013 0.000 1.567 333 F HN -0.016 nan 8.300 nan 0.000 0.325 334 V N 2.634 122.654 119.914 0.177 0.000 2.475 334 V HA -0.073 4.047 4.120 0.000 0.000 0.292 334 V C 0.933 177.185 176.094 0.263 0.000 1.003 334 V CA 0.368 62.792 62.300 0.207 0.000 1.120 334 V CB 0.434 32.409 31.823 0.255 0.000 0.937 334 V HN 0.180 nan 8.190 nan 0.000 0.476 335 Q N 2.798 122.703 119.800 0.175 0.000 2.443 335 Q HA 0.132 4.472 4.340 0.000 0.000 0.232 335 Q C 1.134 177.196 176.000 0.104 0.000 1.026 335 Q CA -0.751 55.137 55.803 0.142 0.000 0.924 335 Q CB 0.744 29.543 28.738 0.101 0.000 1.256 335 Q HN 0.584 nan 8.270 nan 0.000 0.519 336 L N 1.886 123.159 121.223 0.084 0.000 2.013 336 L HA -0.284 4.056 4.340 0.000 0.000 0.212 336 L C 2.325 179.154 176.870 -0.068 0.000 1.073 336 L CA 2.118 56.960 54.840 0.003 0.000 0.753 336 L CB -0.769 41.300 42.059 0.016 0.000 0.890 336 L HN 0.834 nan 8.230 nan 0.000 0.432 337 E N 0.188 120.399 120.200 0.017 0.000 2.068 337 E HA -0.371 3.979 4.350 0.000 0.000 0.207 337 E C 2.250 178.879 176.600 0.048 0.000 1.032 337 E CA 2.493 58.952 56.400 0.099 0.000 0.839 337 E CB -0.302 29.484 29.700 0.143 0.000 0.758 337 E HN 0.576 nan 8.360 nan 0.000 0.457 338 K N -0.483 119.923 120.400 0.011 0.000 2.288 338 K HA 0.024 4.344 4.320 0.000 0.000 0.201 338 K C 1.974 178.490 176.600 -0.140 0.000 1.048 338 K CA 0.864 57.139 56.287 -0.020 0.000 0.956 338 K CB -0.095 32.409 32.500 0.006 0.000 0.746 338 K HN 0.238 nan 8.250 nan 0.000 0.461 339 A N 0.031 122.693 122.820 -0.265 0.000 2.016 339 A HA -0.045 4.275 4.320 0.000 0.000 0.217 339 A C 1.795 179.158 177.584 -0.369 0.000 1.162 339 A CA 0.933 52.699 52.037 -0.452 0.000 0.662 339 A CB -0.057 18.427 19.000 -0.860 0.000 0.812 339 A HN 0.173 nan 8.150 nan 0.000 0.450 340 M N -1.861 117.506 119.600 -0.388 0.000 2.514 340 M HA 0.167 4.647 4.480 0.000 0.000 0.258 340 M C 1.077 177.117 176.300 -0.434 0.000 1.159 340 M CA 1.025 56.035 55.300 -0.483 0.000 1.116 340 M CB -0.829 31.400 32.600 -0.618 0.000 1.333 340 M HN 0.625 nan 8.290 nan 0.000 0.487 341 H N -1.330 117.680 119.070 -0.100 0.000 3.058 341 H HA 0.182 4.738 4.556 0.000 0.000 0.258 341 H C 0.570 175.859 175.328 -0.066 0.000 1.015 341 H CA -0.337 55.673 56.048 -0.063 0.000 1.210 341 H CB 0.669 30.420 29.762 -0.018 0.000 1.481 341 H HN 0.225 nan 8.280 nan 0.000 0.492 342 Q N 4.474 124.283 119.800 0.015 0.000 2.339 342 Q HA -0.042 4.298 4.340 0.000 0.000 0.308 342 Q C -1.584 174.409 176.000 -0.012 0.000 1.097 342 Q CA -0.843 54.958 55.803 -0.004 0.000 1.007 342 Q CB 0.840 29.552 28.738 -0.043 0.000 1.051 342 Q HN 0.213 nan 8.270 nan 0.000 0.381 343 P HA -0.163 nan 4.420 nan 0.000 0.218 343 P C -0.140 177.154 177.300 -0.009 0.000 1.148 343 P CA 1.385 64.486 63.100 0.001 0.000 0.822 343 P CB 0.180 31.886 31.700 0.009 0.000 0.784 344 D N -1.596 118.797 120.400 -0.013 0.000 2.424 344 D HA 0.087 4.727 4.640 0.000 0.000 0.220 344 D C 0.138 176.423 176.300 -0.024 0.000 1.150 344 D CA -0.400 53.592 54.000 -0.013 0.000 0.831 344 D CB -0.283 40.513 40.800 -0.006 0.000 0.981 344 D HN -0.009 nan 8.370 nan 0.000 0.500 345 S N -0.156 115.520 115.700 -0.040 0.000 2.472 345 S HA 0.335 4.806 4.470 0.000 0.000 0.303 345 S C 1.001 175.565 174.600 -0.060 0.000 1.099 345 S CA -0.672 57.494 58.200 -0.056 0.000 1.077 345 S CB 1.082 64.232 63.200 -0.083 0.000 1.031 345 S HN -0.062 nan 8.310 nan 0.000 0.487 346 M N 3.531 123.102 119.600 -0.049 0.000 2.460 346 M HA 0.030 4.510 4.480 0.000 0.000 0.263 346 M C 1.651 177.915 176.300 -0.061 0.000 1.071 346 M CA 1.181 56.458 55.300 -0.038 0.000 1.096 346 M CB -0.913 31.679 32.600 -0.013 0.000 1.408 346 M HN 0.724 nan 8.290 nan 0.000 0.463 347 R N -0.303 120.144 120.500 -0.088 0.000 2.193 347 R HA 0.017 4.357 4.340 0.000 0.000 0.213 347 R C 1.203 177.400 176.300 -0.172 0.000 1.055 347 R CA 0.556 56.591 56.100 -0.108 0.000 0.995 347 R CB -0.240 29.998 30.300 -0.102 0.000 0.893 347 R HN 0.329 nan 8.270 nan 0.000 0.459 348 S N -0.658 114.933 115.700 -0.181 0.000 2.632 348 S HA 0.106 4.576 4.470 0.000 0.000 0.271 348 S C 1.428 175.858 174.600 -0.282 0.000 1.260 348 S CA -1.039 57.020 58.200 -0.235 0.000 1.010 348 S CB 1.585 64.671 63.200 -0.191 0.000 0.965 348 S HN 0.209 nan 8.310 nan 0.000 0.534 349 C N 1.465 120.549 119.300 -0.359 0.000 2.413 349 C HA -0.082 4.378 4.460 0.000 0.000 0.278 349 C C 2.717 177.372 174.990 -0.558 0.000 1.224 349 C CA 0.660 59.373 59.018 -0.508 0.000 1.732 349 C CB -1.829 25.684 27.740 -0.378 0.000 2.050 349 C HN 0.803 nan 8.230 nan 0.000 0.463 350 V N 1.754 121.525 119.914 -0.238 0.000 2.295 350 V HA -0.073 4.047 4.120 0.000 0.000 0.246 350 V C 2.776 178.818 176.094 -0.086 0.000 1.049 350 V CA 2.407 64.647 62.300 -0.099 0.000 1.024 350 V CB -1.775 30.072 31.823 0.040 0.000 0.648 350 V HN 0.670 nan 8.190 nan 0.000 0.447 351 G N -0.855 107.890 108.800 -0.091 0.000 2.586 351 G HA2 -0.414 3.546 3.960 0.000 0.000 0.218 351 G HA3 -0.414 3.546 3.960 0.000 0.000 0.218 351 G C 1.939 176.811 174.900 -0.047 0.000 1.216 351 G CA 1.496 46.558 45.100 -0.063 0.000 0.786 351 G HN 0.570 nan 8.290 nan 0.000 0.583 352 C N 0.093 119.352 119.300 -0.069 0.000 2.422 352 C HA 0.016 4.476 4.460 0.000 0.000 0.279 352 C C 2.533 177.576 174.990 0.088 0.000 1.305 352 C CA 1.362 60.380 59.018 -0.000 0.000 1.757 352 C CB -1.500 26.244 27.740 0.007 0.000 1.962 352 C HN 0.612 nan 8.230 nan 0.000 0.499 353 H N 0.062 119.092 119.070 -0.066 0.000 2.353 353 H HA -0.112 4.444 4.556 0.000 0.000 0.300 353 H C 2.099 177.341 175.328 -0.143 0.000 1.090 353 H CA 1.773 57.745 56.048 -0.126 0.000 1.327 353 H CB -0.264 29.377 29.762 -0.203 0.000 1.383 353 H HN 0.652 nan 8.280 nan 0.000 0.508 354 N N -0.199 118.514 118.700 0.022 0.000 2.149 354 N HA -0.158 4.582 4.740 0.000 0.000 0.188 354 N C 2.035 177.532 175.510 -0.022 0.000 1.019 354 N CA 1.630 54.668 53.050 -0.019 0.000 0.857 354 N CB -0.012 38.473 38.487 -0.004 0.000 0.997 354 N HN 0.351 nan 8.380 nan 0.000 0.426 355 T N -1.143 113.407 114.554 -0.006 0.000 3.055 355 T HA 0.081 4.431 4.350 0.000 0.000 0.265 355 T C 1.829 176.519 174.700 -0.016 0.000 1.111 355 T CA 0.354 62.451 62.100 -0.005 0.000 1.118 355 T CB 0.108 68.979 68.868 0.005 0.000 0.909 355 T HN -0.009 nan 8.240 nan 0.000 0.501 356 R N 0.533 121.015 120.500 -0.030 0.000 2.090 356 R HA 0.168 4.508 4.340 0.000 0.000 0.228 356 R C 2.202 178.447 176.300 -0.090 0.000 1.110 356 R CA 0.699 56.765 56.100 -0.056 0.000 0.973 356 R CB -1.043 29.209 30.300 -0.079 0.000 0.869 356 R HN 0.374 nan 8.270 nan 0.000 0.440 357 V N 1.184 121.012 119.914 -0.142 0.000 3.383 357 V HA -0.149 3.971 4.120 0.000 0.000 0.272 357 V C 1.734 177.790 176.094 -0.064 0.000 1.181 357 V CA 1.280 63.453 62.300 -0.211 0.000 1.171 357 V CB -0.282 31.295 31.823 -0.410 0.000 0.800 357 V HN 0.340 nan 8.190 nan 0.000 0.515 358 Q N -0.537 119.248 119.800 -0.025 0.000 2.396 358 Q HA 0.065 4.405 4.340 0.000 0.000 0.209 358 Q C 1.122 177.134 176.000 0.019 0.000 0.906 358 Q CA -0.119 55.692 55.803 0.014 0.000 0.927 358 Q CB 0.277 29.023 28.738 0.013 0.000 1.069 358 Q HN 0.800 nan 8.270 nan 0.000 0.523 359 Q N 1.046 120.849 119.800 0.006 0.000 2.330 359 Q HA 0.035 4.375 4.340 0.000 0.000 0.279 359 Q C -2.140 173.877 176.000 0.028 0.000 1.024 359 Q CA -1.390 54.420 55.803 0.012 0.000 0.900 359 Q CB 0.778 29.515 28.738 -0.000 0.000 1.221 359 Q HN -0.105 nan 8.270 nan 0.000 0.396 360 P HA -0.207 nan 4.420 nan 0.000 0.217 360 P C 1.188 178.518 177.300 0.051 0.000 1.148 360 P CA 2.135 65.260 63.100 0.041 0.000 0.828 360 P CB -0.057 31.662 31.700 0.032 0.000 0.783 361 T N -4.688 109.892 114.554 0.044 0.000 2.977 361 T HA -0.136 4.214 4.350 0.000 0.000 0.271 361 T C 1.590 176.342 174.700 0.087 0.000 1.105 361 T CA 1.354 63.486 62.100 0.054 0.000 1.116 361 T CB -1.444 67.448 68.868 0.040 0.000 0.878 361 T HN 0.130 nan 8.240 nan 0.000 0.509 362 C N 0.973 120.330 119.300 0.094 0.000 2.563 362 C HA 0.747 5.207 4.460 0.000 0.000 0.346 362 C C 1.914 177.043 174.990 0.231 0.000 1.334 362 C CA -0.803 58.316 59.018 0.168 0.000 1.938 362 C CB -0.954 26.821 27.740 0.058 0.000 2.445 362 C HN 0.765 nan 8.230 nan 0.000 0.541 363 A N 0.633 123.542 122.820 0.149 0.000 2.492 363 A HA 0.455 4.775 4.320 0.000 0.000 0.236 363 A C 1.336 178.998 177.584 0.130 0.000 1.078 363 A CA 1.388 53.515 52.037 0.150 0.000 0.773 363 A CB -0.632 18.426 19.000 0.098 0.000 1.023 363 A HN 1.517 nan 8.150 nan 0.000 0.504 364 G N -0.996 107.873 108.800 0.115 0.000 3.597 364 G HA2 -0.284 3.676 3.960 0.000 0.000 0.202 364 G HA3 -0.284 3.676 3.960 0.000 0.000 0.202 364 G C 1.340 176.287 174.900 0.078 0.000 1.702 364 G CA 0.488 45.632 45.100 0.073 0.000 1.354 364 G HN 1.127 nan 8.290 nan 0.000 0.609 365 C N 0.744 120.099 119.300 0.092 0.000 2.489 365 C HA 0.214 4.674 4.460 0.000 0.000 0.279 365 C C 2.266 177.276 174.990 0.034 0.000 1.266 365 C CA 1.705 60.755 59.018 0.054 0.000 1.707 365 C CB -1.309 26.408 27.740 -0.039 0.000 2.059 365 C HN 0.624 nan 8.230 nan 0.000 0.481 366 H N -0.239 118.909 119.070 0.129 0.000 2.502 366 H HA 0.015 4.571 4.556 0.000 0.000 0.283 366 H C 2.302 177.689 175.328 0.098 0.000 1.015 366 H CA 1.323 57.434 56.048 0.106 0.000 1.298 366 H CB -0.366 29.446 29.762 0.083 0.000 1.411 366 H HN 0.549 nan 8.280 nan 0.000 0.556 367 G N -0.852 108.067 108.800 0.199 0.000 3.026 367 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 367 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 367 G C 0.999 176.014 174.900 0.193 0.000 1.169 367 G CA -0.018 45.176 45.100 0.156 0.000 0.788 367 G HN 0.311 nan 8.290 nan 0.000 0.533 368 F N 0.883 120.840 119.950 0.011 0.000 2.531 368 F HA 0.411 4.938 4.527 0.000 0.000 0.273 368 F C 0.999 176.813 175.800 0.024 0.000 0.960 368 F CA -1.178 56.814 58.000 -0.013 0.000 1.207 368 F CB 0.099 39.058 39.000 -0.069 0.000 1.012 368 F HN 0.018 nan 8.300 nan 0.000 0.738 369 I N 1.484 121.904 120.570 -0.249 0.000 2.575 369 I HA 0.323 4.494 4.170 0.000 0.000 0.285 369 I C -0.603 175.426 176.117 -0.146 0.000 1.085 369 I CA -0.595 60.531 61.300 -0.291 0.000 1.403 369 I CB 0.740 38.660 38.000 -0.133 0.000 1.409 369 I HN -0.034 nan 8.210 nan 0.000 0.557 370 K N 5.615 125.934 120.400 -0.136 0.000 2.110 370 K HA 0.520 4.840 4.320 0.000 0.000 0.263 370 K C -2.339 174.244 176.600 -0.029 0.000 0.975 370 K CA -1.326 54.922 56.287 -0.066 0.000 0.895 370 K CB 0.656 33.109 32.500 -0.079 0.000 1.060 370 K HN 0.492 nan 8.250 nan 0.000 0.448 371 P HA -0.038 nan 4.420 nan 0.000 0.265 371 P C 0.342 177.649 177.300 0.011 0.000 1.193 371 P CA -0.072 63.044 63.100 0.027 0.000 0.765 371 P CB 0.809 32.528 31.700 0.031 0.000 0.823 372 T N -0.547 114.023 114.554 0.027 0.000 2.851 372 T HA -0.058 4.292 4.350 0.000 0.000 0.262 372 T C 0.814 175.526 174.700 0.020 0.000 1.043 372 T CA 0.202 62.313 62.100 0.019 0.000 1.140 372 T CB -0.627 68.261 68.868 0.035 0.000 0.872 372 T HN 0.370 nan 8.240 nan 0.000 0.446 373 K N 2.114 122.536 120.400 0.038 0.000 3.012 373 K HA -0.158 4.162 4.320 0.000 0.000 0.259 373 K C 0.256 176.872 176.600 0.026 0.000 0.989 373 K CA 0.373 56.679 56.287 0.032 0.000 0.728 373 K CB -2.041 30.461 32.500 0.004 0.000 1.260 373 K HN 0.815 nan 8.250 nan 0.000 0.480 374 S N -0.579 115.144 115.700 0.038 0.000 2.573 374 S HA 0.026 4.496 4.470 0.000 0.000 0.277 374 S C 1.096 175.718 174.600 0.036 0.000 1.346 374 S CA -0.384 57.835 58.200 0.032 0.000 1.034 374 S CB 1.109 64.332 63.200 0.039 0.000 0.879 374 S HN 0.172 nan 8.310 nan 0.000 0.528 375 D N 2.165 122.579 120.400 0.023 0.000 2.133 375 D HA -0.160 4.480 4.640 0.000 0.000 0.192 375 D C 2.263 178.587 176.300 0.039 0.000 1.001 375 D CA 2.012 56.025 54.000 0.022 0.000 0.844 375 D CB -0.896 39.911 40.800 0.012 0.000 0.944 375 D HN 0.773 nan 8.370 nan 0.000 0.447 376 A N 0.912 123.756 122.820 0.040 0.000 1.917 376 A HA -0.256 4.064 4.320 0.000 0.000 0.219 376 A C 2.129 179.749 177.584 0.060 0.000 1.182 376 A CA 1.609 53.671 52.037 0.043 0.000 0.633 376 A CB -0.528 18.495 19.000 0.038 0.000 0.819 376 A HN 0.142 nan 8.150 nan 0.000 0.448 377 Q N -0.358 119.494 119.800 0.087 0.000 2.061 377 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 377 Q C 2.469 178.570 176.000 0.167 0.000 0.984 377 Q CA 1.874 57.762 55.803 0.141 0.000 0.846 377 Q CB -1.085 27.752 28.738 0.165 0.000 0.902 377 Q HN 0.790 nan 8.270 nan 0.000 0.421 378 C N -0.374 119.015 119.300 0.148 0.000 2.413 378 C HA -0.110 4.350 4.460 0.000 0.000 0.276 378 C C 2.528 177.660 174.990 0.237 0.000 1.248 378 C CA 0.705 59.852 59.018 0.216 0.000 1.742 378 C CB -1.626 26.182 27.740 0.113 0.000 2.017 378 C HN 0.647 nan 8.230 nan 0.000 0.481 379 G N 0.160 109.038 108.800 0.131 0.000 2.653 379 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 379 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 379 G C 1.452 176.371 174.900 0.031 0.000 1.138 379 G CA 0.881 46.036 45.100 0.092 0.000 0.782 379 G HN 0.450 nan 8.290 nan 0.000 0.535 380 V N -0.206 119.705 119.914 -0.006 0.000 2.379 380 V HA -0.158 3.962 4.120 0.000 0.000 0.245 380 V C 2.805 178.837 176.094 -0.104 0.000 1.044 380 V CA 1.835 64.027 62.300 -0.179 0.000 1.036 380 V CB -0.235 31.273 31.823 -0.526 0.000 0.664 380 V HN 0.514 nan 8.190 nan 0.000 0.453 381 C N -1.913 117.395 119.300 0.013 0.000 2.541 381 C HA 0.136 4.596 4.460 0.000 0.000 0.284 381 C C 1.264 176.201 174.990 -0.088 0.000 1.341 381 C CA -0.399 58.603 59.018 -0.025 0.000 1.732 381 C CB -0.698 27.011 27.740 -0.052 0.000 2.126 381 C HN 0.494 nan 8.230 nan 0.000 0.505 382 H N 1.321 120.433 119.070 0.070 0.000 2.782 382 H HA 0.428 4.984 4.556 0.000 0.000 0.285 382 H C -0.160 175.193 175.328 0.041 0.000 1.093 382 H CA 0.508 56.591 56.048 0.058 0.000 1.410 382 H CB 0.522 30.321 29.762 0.062 0.000 1.439 382 H HN 0.329 nan 8.280 nan 0.000 0.469 383 V N 0.370 120.355 119.914 0.119 0.000 2.962 383 V HA 0.789 4.909 4.120 0.000 0.000 0.313 383 V C 0.221 176.364 176.094 0.081 0.000 1.099 383 V CA -1.244 61.105 62.300 0.082 0.000 0.971 383 V CB 1.614 33.467 31.823 0.049 0.000 1.028 383 V HN 0.801 nan 8.190 nan 0.000 0.430 384 A N 2.827 125.690 122.820 0.072 0.000 2.498 384 A HA 0.720 5.040 4.320 0.000 0.000 0.239 384 A C 0.700 178.340 177.584 0.093 0.000 1.068 384 A CA 0.419 52.503 52.037 0.079 0.000 0.766 384 A CB -0.067 18.971 19.000 0.064 0.000 1.003 384 A HN 2.323 nan 8.150 nan 0.000 0.497 385 A N 3.603 126.502 122.820 0.131 0.000 2.293 385 A HA 0.724 5.044 4.320 0.000 0.000 0.302 385 A C -2.180 175.516 177.584 0.186 0.000 1.119 385 A CA -1.660 50.490 52.037 0.189 0.000 0.823 385 A CB 0.015 19.180 19.000 0.275 0.000 1.097 385 A HN 0.732 nan 8.150 nan 0.000 0.491 386 P HA 0.274 nan 4.420 nan 0.000 0.276 386 P C 0.804 178.057 177.300 -0.079 0.000 1.230 386 P CA 1.172 64.301 63.100 0.048 0.000 0.776 386 P CB 1.013 32.734 31.700 0.035 0.000 0.888 387 G N 1.744 110.443 108.800 -0.169 0.000 2.189 387 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 387 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 387 G C -0.251 174.344 174.900 -0.509 0.000 0.975 387 G CA -0.052 44.821 45.100 -0.378 0.000 0.644 387 G HN 0.456 nan 8.290 nan 0.000 0.537 388 F N 0.594 120.551 119.950 0.012 0.000 2.508 388 F HA 0.656 5.183 4.527 0.000 0.000 0.325 388 F C 0.328 176.137 175.800 0.014 0.000 1.090 388 F CA -1.358 56.650 58.000 0.013 0.000 0.945 388 F CB 1.602 40.612 39.000 0.016 0.000 1.156 388 F HN -0.031 nan 8.300 nan 0.000 0.463 389 D N 0.872 121.397 120.400 0.208 0.000 2.478 389 D HA 0.430 5.070 4.640 0.000 0.000 0.269 389 D C 0.833 177.201 176.300 0.113 0.000 1.232 389 D CA -0.126 53.947 54.000 0.123 0.000 1.059 389 D CB 1.491 42.342 40.800 0.084 0.000 1.104 389 D HN 0.551 nan 8.370 nan 0.000 0.566 390 A N 0.350 123.213 122.820 0.073 0.000 2.235 390 A HA -0.010 4.310 4.320 0.000 0.000 0.208 390 A C 1.660 179.269 177.584 0.041 0.000 1.172 390 A CA 0.903 52.971 52.037 0.053 0.000 0.786 390 A CB -0.179 18.844 19.000 0.039 0.000 0.804 390 A HN 0.458 nan 8.150 nan 0.000 0.479 391 K N -0.703 119.726 120.400 0.049 0.000 2.276 391 K HA 0.097 4.417 4.320 0.000 0.000 0.198 391 K C 0.380 177.003 176.600 0.038 0.000 1.052 391 K CA 0.010 56.320 56.287 0.038 0.000 0.984 391 K CB 0.163 32.686 32.500 0.039 0.000 0.836 391 K HN 0.485 nan 8.250 nan 0.000 0.490 392 Q N 1.401 121.239 119.800 0.064 0.000 2.274 392 Q HA 0.039 4.379 4.340 0.000 0.000 0.280 392 Q C -0.308 175.682 176.000 -0.017 0.000 1.047 392 Q CA -0.301 55.540 55.803 0.063 0.000 0.907 392 Q CB 0.843 29.692 28.738 0.184 0.000 1.171 392 Q HN 0.054 nan 8.270 nan 0.000 0.381 399 L N 0.994 122.179 121.223 -0.062 0.000 2.509 399 L HA 0.193 4.533 4.340 0.000 0.000 0.222 399 L C 1.219 178.070 176.870 -0.033 0.000 1.123 399 L CA 1.103 55.917 54.840 -0.044 0.000 0.856 399 L CB -0.195 41.842 42.059 -0.035 0.000 0.985 399 L HN 0.203 nan 8.230 nan 0.000 0.456 400 N N -0.431 118.251 118.700 -0.030 0.000 2.383 400 N HA 0.164 4.904 4.740 0.000 0.000 0.192 400 N C -0.237 175.265 175.510 -0.015 0.000 1.141 400 N CA 0.218 53.256 53.050 -0.020 0.000 0.851 400 N CB -0.008 38.471 38.487 -0.015 0.000 0.976 400 N HN 0.279 nan 8.380 nan 0.000 0.465 401 L N 0.762 121.975 121.223 -0.017 0.000 2.326 401 L HA 0.251 4.591 4.340 0.000 0.000 0.278 401 L C 0.844 177.708 176.870 -0.009 0.000 1.092 401 L CA -0.817 54.019 54.840 -0.007 0.000 0.810 401 L CB 0.730 42.787 42.059 -0.002 0.000 1.153 401 L HN -0.171 nan 8.230 nan 0.000 0.439 402 K N 1.815 122.211 120.400 -0.006 0.000 2.518 402 K HA 0.002 4.322 4.320 0.000 0.000 0.276 402 K C 1.099 177.692 176.600 -0.012 0.000 0.974 402 K CA 0.894 57.175 56.287 -0.010 0.000 0.986 402 K CB 0.960 33.455 32.500 -0.008 0.000 0.901 402 K HN 0.660 nan 8.250 nan 0.000 0.497 403 A N 3.659 126.467 122.820 -0.020 0.000 1.929 403 A HA -0.364 3.956 4.320 0.000 0.000 0.221 403 A C 1.781 179.355 177.584 -0.015 0.000 1.211 403 A CA 2.527 54.549 52.037 -0.023 0.000 0.657 403 A CB -0.998 17.981 19.000 -0.035 0.000 0.827 403 A HN 0.954 nan 8.150 nan 0.000 0.462 404 E N -0.445 119.748 120.200 -0.011 0.000 2.051 404 E HA -0.247 4.103 4.350 0.000 0.000 0.192 404 E C 2.017 178.621 176.600 0.007 0.000 0.991 404 E CA 1.610 58.008 56.400 -0.003 0.000 0.799 404 E CB -0.587 29.111 29.700 -0.003 0.000 0.748 404 E HN 0.726 nan 8.360 nan 0.000 0.449 405 Q N 0.133 119.939 119.800 0.010 0.000 2.124 405 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 405 Q C 2.322 178.339 176.000 0.028 0.000 0.977 405 Q CA 1.458 57.275 55.803 0.023 0.000 0.850 405 Q CB -0.083 28.670 28.738 0.026 0.000 0.901 405 Q HN 0.222 nan 8.270 nan 0.000 0.429 406 R N -0.433 120.075 120.500 0.014 0.000 2.115 406 R HA -0.071 4.269 4.340 0.000 0.000 0.230 406 R C 2.221 178.535 176.300 0.023 0.000 1.111 406 R CA 1.252 57.360 56.100 0.012 0.000 0.976 406 R CB 0.065 30.364 30.300 -0.002 0.000 0.870 406 R HN 0.146 nan 8.270 nan 0.000 0.445 407 S N 0.497 116.208 115.700 0.019 0.000 2.368 407 S HA -0.181 4.289 4.470 0.000 0.000 0.225 407 S C 1.745 176.365 174.600 0.033 0.000 1.030 407 S CA 1.035 59.249 58.200 0.023 0.000 0.999 407 S CB -0.105 63.102 63.200 0.012 0.000 0.844 407 S HN 0.399 nan 8.310 nan 0.000 0.459 408 Q N 0.434 120.255 119.800 0.036 0.000 2.020 408 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 408 Q C 2.353 178.388 176.000 0.057 0.000 0.982 408 Q CA 1.572 57.400 55.803 0.042 0.000 0.838 408 Q CB -0.366 28.397 28.738 0.041 0.000 0.899 408 Q HN 0.407 nan 8.270 nan 0.000 0.423 409 V N 1.112 121.074 119.914 0.080 0.000 2.282 409 V HA -0.346 3.774 4.120 0.000 0.000 0.249 409 V C 2.346 178.489 176.094 0.080 0.000 1.057 409 V CA 2.038 64.403 62.300 0.108 0.000 1.032 409 V CB -1.271 30.634 31.823 0.138 0.000 0.645 409 V HN 0.435 nan 8.190 nan 0.000 0.447 410 A N -0.052 122.805 122.820 0.062 0.000 1.908 410 A HA -0.136 4.184 4.320 0.000 0.000 0.218 410 A C 2.437 180.052 177.584 0.051 0.000 1.181 410 A CA 2.356 54.429 52.037 0.059 0.000 0.627 410 A CB -0.840 18.197 19.000 0.062 0.000 0.818 410 A HN 0.626 nan 8.150 nan 0.000 0.445 411 A N 0.419 123.265 122.820 0.043 0.000 1.858 411 A HA -0.125 4.195 4.320 0.000 0.000 0.216 411 A C 2.547 180.150 177.584 0.031 0.000 1.190 411 A CA 2.605 54.661 52.037 0.032 0.000 0.617 411 A CB -1.174 17.842 19.000 0.026 0.000 0.827 411 A HN 1.054 nan 8.150 nan 0.000 0.443 412 S N -0.340 115.383 115.700 0.037 0.000 2.399 412 S HA -0.188 4.282 4.470 0.000 0.000 0.231 412 S C 1.998 176.620 174.600 0.037 0.000 1.022 412 S CA 1.777 59.998 58.200 0.034 0.000 0.983 412 S CB -0.643 62.578 63.200 0.036 0.000 0.803 412 S HN 0.497 nan 8.310 nan 0.000 0.480 413 M N 0.923 120.552 119.600 0.048 0.000 2.117 413 M HA 0.036 4.516 4.480 0.000 0.000 0.262 413 M C 2.184 178.504 176.300 0.033 0.000 1.065 413 M CA 1.400 56.728 55.300 0.047 0.000 1.114 413 M CB -0.628 32.007 32.600 0.058 0.000 1.361 413 M HN 0.306 nan 8.290 nan 0.000 0.408 414 L N -0.505 120.737 121.223 0.031 0.000 2.093 414 L HA -0.163 4.177 4.340 0.000 0.000 0.208 414 L C 2.723 179.598 176.870 0.009 0.000 1.085 414 L CA 1.484 56.336 54.840 0.020 0.000 0.755 414 L CB -0.672 41.398 42.059 0.019 0.000 0.904 414 L HN 0.399 nan 8.230 nan 0.000 0.435 415 S N -0.416 115.291 115.700 0.011 0.000 2.496 415 S HA 0.048 4.518 4.470 0.000 0.000 0.224 415 S C 1.955 176.557 174.600 0.005 0.000 0.996 415 S CA 0.445 58.648 58.200 0.005 0.000 0.927 415 S CB 0.033 63.236 63.200 0.006 0.000 0.774 415 S HN 0.278 nan 8.310 nan 0.000 0.524 416 A N 2.475 125.301 122.820 0.010 0.000 2.119 416 A HA 0.136 4.456 4.320 0.000 0.000 0.216 416 A C 1.354 178.941 177.584 0.004 0.000 1.152 416 A CA -0.129 51.914 52.037 0.009 0.000 0.708 416 A CB -0.586 18.425 19.000 0.018 0.000 0.805 416 A HN 0.768 nan 8.150 nan 0.000 0.460 417 R N 0.534 121.033 120.500 -0.001 0.000 2.694 417 R HA 0.318 4.658 4.340 0.000 0.000 0.268 417 R C -2.466 173.823 176.300 -0.018 0.000 1.061 417 R CA -1.417 54.675 56.100 -0.013 0.000 1.133 417 R CB -0.949 29.336 30.300 -0.025 0.000 1.020 417 R HN -0.040 nan 8.270 nan 0.000 0.475 418 P HA -0.166 nan 4.420 nan 0.000 0.268 418 P C -0.605 176.679 177.300 -0.026 0.000 1.171 418 P CA 0.391 63.477 63.100 -0.023 0.000 0.761 418 P CB 0.325 32.006 31.700 -0.031 0.000 0.786 419 Q N 3.466 123.255 119.800 -0.019 0.000 2.392 419 Q HA 0.168 4.508 4.340 0.000 0.000 0.262 419 Q C -1.915 174.072 176.000 -0.022 0.000 1.003 419 Q CA -1.190 54.603 55.803 -0.018 0.000 0.888 419 Q CB -0.638 28.093 28.738 -0.011 0.000 1.260 419 Q HN 0.300 nan 8.270 nan 0.000 0.435 420 P HA -0.092 nan 4.420 nan 0.000 0.258 420 P C -0.455 176.838 177.300 -0.013 0.000 1.172 420 P CA 0.314 63.404 63.100 -0.017 0.000 0.762 420 P CB 0.647 32.341 31.700 -0.010 0.000 0.764 421 K N 3.133 123.524 120.400 -0.015 0.000 2.148 421 K HA 0.040 4.360 4.320 0.000 0.000 0.204 421 K C 1.257 177.838 176.600 -0.032 0.000 1.050 421 K CA 1.319 57.590 56.287 -0.027 0.000 0.942 421 K CB -0.627 31.849 32.500 -0.040 0.000 0.724 421 K HN 0.805 nan 8.250 nan 0.000 0.446 422 G N -0.741 108.050 108.800 -0.014 0.000 2.645 422 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 422 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 422 G C -0.209 174.656 174.900 -0.058 0.000 1.322 422 G CA -0.130 44.962 45.100 -0.013 0.000 0.898 422 G HN 0.290 nan 8.290 nan 0.000 0.573 423 T N 0.060 114.582 114.554 -0.053 0.000 2.919 423 T HA 0.638 4.988 4.350 0.000 0.000 0.282 423 T C 0.056 174.709 174.700 -0.079 0.000 1.020 423 T CA -0.355 61.683 62.100 -0.103 0.000 0.994 423 T CB 0.952 69.805 68.868 -0.025 0.000 1.180 423 T HN 0.476 nan 8.240 nan 0.000 0.566 424 F N 2.148 122.106 119.950 0.014 0.000 2.595 424 F HA 0.113 4.640 4.527 0.000 0.000 0.359 424 F C 1.276 177.080 175.800 0.006 0.000 1.147 424 F CA -0.660 57.346 58.000 0.011 0.000 1.341 424 F CB 0.056 39.063 39.000 0.012 0.000 1.104 424 F HN 0.422 nan 8.300 nan 0.000 0.603 425 D N 3.292 123.832 120.400 0.234 0.000 2.402 425 D HA -0.046 4.594 4.640 0.000 0.000 0.268 425 D C 1.133 177.491 176.300 0.097 0.000 1.294 425 D CA 0.387 54.459 54.000 0.120 0.000 0.945 425 D CB 0.376 41.226 40.800 0.083 0.000 1.112 425 D HN 0.504 nan 8.370 nan 0.000 0.517 426 L N 3.553 124.820 121.223 0.073 0.000 2.349 426 L HA -0.188 4.152 4.340 0.000 0.000 0.220 426 L C 1.702 178.587 176.870 0.025 0.000 1.130 426 L CA 0.439 55.306 54.840 0.045 0.000 0.791 426 L CB -0.359 41.711 42.059 0.017 0.000 0.918 426 L HN 0.369 nan 8.230 nan 0.000 0.444 427 N N 0.145 118.859 118.700 0.024 0.000 2.364 427 N HA -0.151 4.589 4.740 0.000 0.000 0.183 427 N C 1.029 176.544 175.510 0.008 0.000 1.022 427 N CA 0.953 54.011 53.050 0.014 0.000 0.883 427 N CB -0.049 38.446 38.487 0.013 0.000 0.965 427 N HN 0.298 nan 8.380 nan 0.000 0.438 428 D N -0.137 120.265 120.400 0.003 0.000 2.328 428 D HA 0.080 4.720 4.640 0.000 0.000 0.221 428 D C 0.530 176.811 176.300 -0.031 0.000 1.072 428 D CA 0.048 54.032 54.000 -0.027 0.000 0.850 428 D CB 0.322 41.085 40.800 -0.061 0.000 0.922 428 D HN 0.452 nan 8.370 nan 0.000 0.516 429 I N -2.063 118.515 120.570 0.013 0.000 2.530 429 I HA 0.482 4.652 4.170 0.000 0.000 0.297 429 I C -2.728 173.454 176.117 0.107 0.000 1.011 429 I CA -2.583 58.758 61.300 0.068 0.000 1.107 429 I CB 2.411 40.469 38.000 0.098 0.000 1.285 429 I HN -0.389 nan 8.210 nan 0.000 0.436 430 P HA -0.018 nan 4.420 nan 0.000 0.264 430 P C 0.005 177.395 177.300 0.151 0.000 1.183 430 P CA 0.279 63.445 63.100 0.109 0.000 0.763 430 P CB 0.961 32.692 31.700 0.051 0.000 0.807 431 E N 2.451 122.689 120.200 0.065 0.000 2.051 431 E HA -0.098 4.252 4.350 0.000 0.000 0.189 431 E C -0.070 176.540 176.600 0.016 0.000 0.979 431 E CA 1.038 57.456 56.400 0.030 0.000 0.803 431 E CB 0.247 29.950 29.700 0.006 0.000 0.761 431 E HN 0.444 nan 8.360 nan 0.000 0.451 432 K N 0.274 120.683 120.400 0.015 0.000 2.316 432 K HA 0.446 4.766 4.320 0.000 0.000 0.251 432 K C -1.394 175.216 176.600 0.017 0.000 0.934 432 K CA -0.641 55.648 56.287 0.003 0.000 0.802 432 K CB 3.016 35.520 32.500 0.006 0.000 1.171 432 K HN -0.166 nan 8.250 nan 0.000 0.426 433 V N 2.837 122.776 119.914 0.042 0.000 2.487 433 V HA 0.274 4.394 4.120 0.000 0.000 0.298 433 V C -0.658 175.495 176.094 0.098 0.000 1.028 433 V CA -0.984 61.347 62.300 0.051 0.000 0.860 433 V CB 1.885 33.720 31.823 0.019 0.000 0.991 433 V HN 0.479 nan 8.190 nan 0.000 0.427 434 V N 6.453 126.395 119.914 0.046 0.000 2.385 434 V HA 0.405 4.525 4.120 0.000 0.000 0.269 434 V C 0.110 176.204 176.094 0.001 0.000 1.043 434 V CA -0.215 62.104 62.300 0.033 0.000 0.906 434 V CB 1.116 32.953 31.823 0.023 0.000 0.995 434 V HN 0.655 nan 8.190 nan 0.000 0.467 435 I N 4.657 125.202 120.570 -0.043 0.000 2.310 435 I HA 0.453 4.623 4.170 0.000 0.000 0.287 435 I C 1.102 177.153 176.117 -0.110 0.000 1.073 435 I CA 0.146 61.366 61.300 -0.133 0.000 1.216 435 I CB 0.896 38.678 38.000 -0.363 0.000 1.415 435 I HN 0.753 nan 8.210 nan 0.000 0.480 436 G N 2.678 111.451 108.800 -0.045 0.000 3.815 436 G HA2 -0.026 3.934 3.960 0.000 0.000 0.265 436 G HA3 -0.026 3.934 3.960 0.000 0.000 0.265 436 G C 1.212 176.114 174.900 0.005 0.000 1.026 436 G CA 0.377 45.466 45.100 -0.019 0.000 0.868 436 G HN 0.572 nan 8.290 nan 0.000 0.476 437 S N 1.600 117.316 115.700 0.026 0.000 2.381 437 S HA -0.251 4.219 4.470 0.000 0.000 0.230 437 S C 2.105 176.727 174.600 0.037 0.000 1.052 437 S CA 1.585 59.812 58.200 0.045 0.000 1.068 437 S CB -0.540 62.707 63.200 0.078 0.000 0.918 437 S HN 0.805 nan 8.310 nan 0.000 0.448 438 I N -0.702 119.893 120.570 0.043 0.000 3.904 438 I HA 0.579 4.749 4.170 0.000 0.000 0.333 438 I C 0.609 176.729 176.117 0.005 0.000 1.361 438 I CA -0.636 60.681 61.300 0.028 0.000 1.116 438 I CB -0.403 37.625 38.000 0.046 0.000 1.028 438 I HN 0.228 nan 8.210 nan 0.000 0.398 439 A N 1.962 124.781 122.820 -0.002 0.000 2.545 439 A HA 0.147 4.467 4.320 0.000 0.000 0.253 439 A C 0.923 178.501 177.584 -0.010 0.000 1.074 439 A CA 0.410 52.441 52.037 -0.009 0.000 0.760 439 A CB 0.284 19.284 19.000 -0.001 0.000 1.005 439 A HN 0.678 nan 8.150 nan 0.000 0.506 440 K N 1.107 121.495 120.400 -0.019 0.000 2.868 440 K HA 0.085 4.405 4.320 0.000 0.000 0.217 440 K C 1.454 178.005 176.600 -0.081 0.000 1.712 440 K CA 0.292 56.557 56.287 -0.037 0.000 1.134 440 K CB 0.029 32.511 32.500 -0.030 0.000 2.040 440 K HN 0.536 nan 8.250 nan 0.000 0.487 441 E N -0.277 119.855 120.200 -0.114 0.000 2.150 441 E HA -0.014 4.336 4.350 0.000 0.000 0.193 441 E C -0.393 175.899 176.600 -0.513 0.000 0.985 441 E CA 1.367 57.585 56.400 -0.302 0.000 0.814 441 E CB 0.145 29.664 29.700 -0.301 0.000 0.752 441 E HN 0.189 nan 8.360 nan 0.000 0.466 442 Y N -0.694 119.539 120.300 -0.111 0.000 2.686 442 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 442 Y C 0.300 176.163 175.900 -0.063 0.000 1.082 442 Y CA -1.211 56.830 58.100 -0.098 0.000 1.158 442 Y CB 0.858 39.181 38.460 -0.227 0.000 1.333 442 Y HN -0.286 nan 8.280 nan 0.000 0.519 443 Q N 1.741 121.657 119.800 0.193 0.000 2.417 443 Q HA 0.214 4.554 4.340 0.000 0.000 0.241 443 Q C -2.364 173.696 176.000 0.100 0.000 1.008 443 Q CA -1.805 54.067 55.803 0.114 0.000 0.901 443 Q CB 0.360 29.169 28.738 0.117 0.000 1.259 443 Q HN 0.221 nan 8.270 nan 0.000 0.489 444 P HA -0.120 nan 4.420 nan 0.000 0.264 444 P C -0.923 176.413 177.300 0.060 0.000 1.179 444 P CA 0.363 63.483 63.100 0.032 0.000 0.763 444 P CB 0.515 32.227 31.700 0.020 0.000 0.806 445 S N 1.965 117.687 115.700 0.036 0.000 2.499 445 S HA 0.097 4.567 4.470 0.000 0.000 0.275 445 S C -0.173 174.451 174.600 0.041 0.000 1.257 445 S CA -0.547 57.680 58.200 0.045 0.000 1.050 445 S CB -0.136 63.057 63.200 -0.013 0.000 0.937 445 S HN 0.458 nan 8.310 nan 0.000 0.490 446 E N 4.796 125.036 120.200 0.066 0.000 2.109 446 E HA 0.330 4.680 4.350 0.000 0.000 0.278 446 E C -1.487 175.201 176.600 0.147 0.000 0.954 446 E CA -0.649 55.804 56.400 0.088 0.000 0.779 446 E CB 0.606 30.339 29.700 0.055 0.000 1.093 446 E HN 0.590 nan 8.360 nan 0.000 0.401 447 F N 7.251 127.190 119.950 -0.017 0.000 2.467 447 F HA 0.464 4.991 4.527 0.000 0.000 0.336 447 F C -2.303 173.520 175.800 0.039 0.000 1.123 447 F CA -3.198 54.801 58.000 -0.002 0.000 0.964 447 F CB 1.750 40.736 39.000 -0.024 0.000 1.136 447 F HN 0.291 nan 8.300 nan 0.000 0.447 448 P HA 0.050 nan 4.420 nan 0.000 0.220 448 P C 0.918 177.910 177.300 -0.514 0.000 1.806 448 P CA 0.468 63.393 63.100 -0.291 0.000 0.976 448 P CB -0.566 31.044 31.700 -0.149 0.000 1.952 449 H N 2.138 120.690 119.070 -0.863 0.000 2.314 449 H HA -0.252 4.304 4.556 0.000 0.000 0.288 449 H C 2.037 177.167 175.328 -0.329 0.000 1.091 449 H CA 2.036 57.644 56.048 -0.732 0.000 1.155 449 H CB 0.186 29.757 29.762 -0.318 0.000 1.362 449 H HN 0.136 nan 8.280 nan 0.000 0.530 450 R N 0.947 121.336 120.500 -0.185 0.000 2.073 450 R HA -0.136 4.204 4.340 0.000 0.000 0.234 450 R C 2.633 178.846 176.300 -0.144 0.000 1.134 450 R CA 1.652 57.653 56.100 -0.166 0.000 0.952 450 R CB -0.161 30.101 30.300 -0.063 0.000 0.850 450 R HN 0.299 nan 8.270 nan 0.000 0.433 451 K N 0.358 120.681 120.400 -0.129 0.000 2.034 451 K HA -0.196 4.124 4.320 0.000 0.000 0.214 451 K C 2.103 178.640 176.600 -0.105 0.000 1.051 451 K CA 2.093 58.319 56.287 -0.102 0.000 0.931 451 K CB -0.207 32.236 32.500 -0.094 0.000 0.715 451 K HN 0.206 nan 8.250 nan 0.000 0.446 452 I N 0.364 120.846 120.570 -0.147 0.000 2.179 452 I HA -0.287 3.883 4.170 0.000 0.000 0.242 452 I C 2.181 178.250 176.117 -0.080 0.000 1.088 452 I CA 0.930 62.172 61.300 -0.097 0.000 1.357 452 I CB -0.163 37.781 38.000 -0.094 0.000 1.051 452 I HN -0.007 nan 8.210 nan 0.000 0.409 453 V N 0.711 120.545 119.914 -0.133 0.000 2.287 453 V HA -0.322 3.798 4.120 0.000 0.000 0.248 453 V C 2.431 178.492 176.094 -0.055 0.000 1.053 453 V CA 1.855 64.095 62.300 -0.099 0.000 1.027 453 V CB -0.803 30.930 31.823 -0.150 0.000 0.646 453 V HN 0.377 nan 8.190 nan 0.000 0.447 454 K N -0.155 120.209 120.400 -0.058 0.000 2.074 454 K HA -0.197 4.123 4.320 0.000 0.000 0.209 454 K C 2.252 178.840 176.600 -0.020 0.000 1.048 454 K CA 2.040 58.307 56.287 -0.033 0.000 0.926 454 K CB -0.500 31.979 32.500 -0.034 0.000 0.713 454 K HN 0.508 nan 8.250 nan 0.000 0.444 455 T N 2.008 116.547 114.554 -0.025 0.000 2.746 455 T HA -0.091 4.259 4.350 0.000 0.000 0.267 455 T C 1.897 176.599 174.700 0.003 0.000 1.039 455 T CA 0.947 63.040 62.100 -0.011 0.000 1.142 455 T CB -0.155 68.705 68.868 -0.014 0.000 0.866 455 T HN 0.113 nan 8.240 nan 0.000 0.444 456 L N 0.405 121.631 121.223 0.004 0.000 2.012 456 L HA -0.069 4.271 4.340 0.000 0.000 0.210 456 L C 2.506 179.393 176.870 0.028 0.000 1.073 456 L CA 1.361 56.214 54.840 0.021 0.000 0.748 456 L CB -0.590 41.479 42.059 0.016 0.000 0.891 456 L HN 0.261 nan 8.230 nan 0.000 0.431 457 I N -0.156 120.425 120.570 0.018 0.000 2.286 457 I HA -0.279 3.891 4.170 0.000 0.000 0.248 457 I C 2.711 178.843 176.117 0.025 0.000 1.115 457 I CA 1.144 62.460 61.300 0.027 0.000 1.392 457 I CB -0.432 37.577 38.000 0.016 0.000 1.065 457 I HN 0.233 nan 8.210 nan 0.000 0.418 458 A N 0.666 123.495 122.820 0.015 0.000 2.014 458 A HA -0.037 4.283 4.320 0.000 0.000 0.218 458 A C 2.377 179.971 177.584 0.015 0.000 1.163 458 A CA 1.586 53.630 52.037 0.011 0.000 0.652 458 A CB -1.007 17.994 19.000 0.003 0.000 0.808 458 A HN 0.455 nan 8.150 nan 0.000 0.449 459 G N -0.165 108.648 108.800 0.022 0.000 2.408 459 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 459 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 459 G C 1.483 176.403 174.900 0.032 0.000 1.156 459 G CA 0.854 45.969 45.100 0.025 0.000 0.793 459 G HN 0.437 nan 8.290 nan 0.000 0.535 460 I N 1.068 121.667 120.570 0.048 0.000 2.286 460 I HA -0.026 4.144 4.170 0.000 0.000 0.248 460 I C 2.377 178.514 176.117 0.033 0.000 1.115 460 I CA 0.843 62.178 61.300 0.058 0.000 1.392 460 I CB -0.583 37.476 38.000 0.099 0.000 1.065 460 I HN 0.383 nan 8.210 nan 0.000 0.418 461 G N 1.112 109.928 108.800 0.026 0.000 2.634 461 G HA2 -0.338 3.622 3.960 0.000 0.000 0.309 461 G HA3 -0.338 3.622 3.960 0.000 0.000 0.309 461 G C 0.620 175.527 174.900 0.011 0.000 1.265 461 G CA 0.510 45.618 45.100 0.014 0.000 0.998 461 G HN 0.379 nan 8.290 nan 0.000 0.551 462 E N 1.743 121.943 120.200 -0.001 0.000 2.463 462 E HA 0.096 4.446 4.350 0.000 0.000 0.193 462 E C 0.747 177.335 176.600 -0.019 0.000 1.041 462 E CA -0.003 56.392 56.400 -0.009 0.000 0.879 462 E CB -0.052 29.639 29.700 -0.014 0.000 0.997 462 E HN 0.552 nan 8.360 nan 0.000 0.478 463 D N 1.988 122.377 120.400 -0.019 0.000 2.502 463 D HA -0.092 4.548 4.640 0.000 0.000 0.249 463 D C 0.806 177.077 176.300 -0.047 0.000 1.188 463 D CA 0.428 54.405 54.000 -0.038 0.000 0.890 463 D CB 0.755 41.535 40.800 -0.032 0.000 1.140 463 D HN -0.035 nan 8.370 nan 0.000 0.505 464 K N 3.468 123.830 120.400 -0.064 0.000 2.228 464 K HA -0.099 4.221 4.320 0.000 0.000 0.202 464 K C 1.691 178.267 176.600 -0.039 0.000 1.051 464 K CA -0.062 56.192 56.287 -0.054 0.000 0.960 464 K CB 0.206 32.665 32.500 -0.068 0.000 0.743 464 K HN 0.339 nan 8.250 nan 0.000 0.458 465 L N 1.672 122.845 121.223 -0.083 0.000 1.994 465 L HA -0.147 4.193 4.340 0.000 0.000 0.208 465 L C 2.357 179.184 176.870 -0.072 0.000 1.071 465 L CA 1.844 56.628 54.840 -0.094 0.000 0.745 465 L CB -1.023 40.860 42.059 -0.294 0.000 0.892 465 L HN 0.130 nan 8.230 nan 0.000 0.431 466 A N -1.024 121.681 122.820 -0.192 0.000 1.877 466 A HA -0.119 4.201 4.320 0.000 0.000 0.216 466 A C 2.446 179.865 177.584 -0.274 0.000 1.186 466 A CA 1.913 53.695 52.037 -0.425 0.000 0.620 466 A CB -1.096 17.846 19.000 -0.097 0.000 0.822 466 A HN 0.494 nan 8.150 nan 0.000 0.443 467 A N -0.882 121.901 122.820 -0.061 0.000 1.892 467 A HA -0.145 4.175 4.320 0.000 0.000 0.218 467 A C 2.306 179.881 177.584 -0.016 0.000 1.188 467 A CA 2.520 54.555 52.037 -0.003 0.000 0.631 467 A CB -1.301 17.696 19.000 -0.006 0.000 0.822 467 A HN 0.453 nan 8.150 nan 0.000 0.447 468 T N -1.541 112.996 114.554 -0.028 0.000 2.942 468 T HA 0.062 4.412 4.350 0.000 0.000 0.265 468 T C 1.266 175.843 174.700 -0.204 0.000 1.062 468 T CA 1.114 63.150 62.100 -0.107 0.000 1.139 468 T CB -0.273 68.519 68.868 -0.127 0.000 0.883 468 T HN 0.387 nan 8.240 nan 0.000 0.468 469 F N 0.425 120.299 119.950 -0.126 0.000 2.754 469 F HA 0.215 4.742 4.527 0.000 0.000 0.297 469 F C 0.980 176.794 175.800 0.023 0.000 1.122 469 F CA -0.233 57.724 58.000 -0.072 0.000 1.400 469 F CB -0.168 38.769 39.000 -0.107 0.000 1.117 469 F HN 0.229 nan 8.300 nan 0.000 0.587 470 H N 0.915 120.086 119.070 0.167 0.000 3.008 470 H HA 0.119 4.675 4.556 0.000 0.000 0.268 470 H C 1.140 176.486 175.328 0.030 0.000 1.323 470 H CA -0.375 55.733 56.048 0.100 0.000 1.401 470 H CB 0.536 30.349 29.762 0.085 0.000 1.556 470 H HN 0.093 nan 8.280 nan 0.000 0.502 471 I N 1.409 122.068 120.570 0.147 0.000 3.645 471 I HA 0.047 4.217 4.170 0.000 0.000 0.300 471 I C 0.665 176.789 176.117 0.012 0.000 1.260 471 I CA 0.953 62.283 61.300 0.050 0.000 1.365 471 I CB 0.122 38.146 38.000 0.041 0.000 1.077 471 I HN 0.609 nan 8.210 nan 0.000 0.439 472 E N 0.049 120.250 120.200 0.002 0.000 2.281 472 E HA 0.244 4.594 4.350 0.000 0.000 0.262 472 E C 0.596 177.093 176.600 -0.172 0.000 0.933 472 E CA -0.718 55.643 56.400 -0.066 0.000 0.809 472 E CB 1.821 31.498 29.700 -0.038 0.000 1.242 472 E HN -0.147 nan 8.360 nan 0.000 0.418 473 K N 0.538 120.731 120.400 -0.345 0.000 2.209 473 K HA -0.076 4.244 4.320 0.000 0.000 0.204 473 K C 1.405 177.467 176.600 -0.896 0.000 1.048 473 K CA 1.170 57.044 56.287 -0.689 0.000 0.940 473 K CB -0.057 31.818 32.500 -1.042 0.000 0.729 473 K HN 0.620 nan 8.250 nan 0.000 0.451 474 G N 0.392 108.837 108.800 -0.592 0.000 3.233 474 G HA2 -0.036 3.924 3.960 0.000 0.000 0.234 474 G HA3 -0.036 3.924 3.960 0.000 0.000 0.234 474 G C 1.136 176.026 174.900 -0.016 0.000 1.137 474 G CA -0.113 44.904 45.100 -0.138 0.000 0.763 474 G HN 0.082 nan 8.290 nan 0.000 0.549 475 T N 1.707 116.220 114.554 -0.069 0.000 2.607 475 T HA -0.174 4.176 4.350 0.000 0.000 0.267 475 T C 2.397 177.053 174.700 -0.074 0.000 1.049 475 T CA 1.063 63.144 62.100 -0.031 0.000 1.162 475 T CB -0.237 68.634 68.868 0.004 0.000 0.863 475 T HN 0.211 nan 8.240 nan 0.000 0.424 476 L N 0.670 121.809 121.223 -0.141 0.000 2.079 476 L HA -0.147 4.193 4.340 0.000 0.000 0.210 476 L C 2.975 179.851 176.870 0.009 0.000 1.081 476 L CA 1.016 55.774 54.840 -0.137 0.000 0.752 476 L CB -0.999 40.988 42.059 -0.120 0.000 0.896 476 L HN 0.454 nan 8.230 nan 0.000 0.433 477 C N -0.455 118.902 119.300 0.095 0.000 2.413 477 C HA -0.202 4.258 4.460 0.000 0.000 0.276 477 C C 2.713 177.873 174.990 0.283 0.000 1.248 477 C CA 0.546 59.709 59.018 0.241 0.000 1.742 477 C CB -1.122 26.793 27.740 0.292 0.000 2.017 477 C HN 0.545 nan 8.230 nan 0.000 0.481 478 Q N 0.600 120.520 119.800 0.200 0.000 2.291 478 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 478 Q C 2.415 178.528 176.000 0.188 0.000 0.976 478 Q CA 1.338 57.268 55.803 0.212 0.000 0.875 478 Q CB -0.414 28.410 28.738 0.143 0.000 0.927 478 Q HN 0.847 nan 8.270 nan 0.000 0.450 479 G N -0.355 108.508 108.800 0.106 0.000 2.479 479 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 479 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 479 G C 1.183 176.179 174.900 0.160 0.000 1.115 479 G CA 1.054 46.205 45.100 0.086 0.000 0.757 479 G HN 0.380 nan 8.290 nan 0.000 0.560 480 C N -1.727 117.629 119.300 0.093 0.000 2.878 480 C HA 0.291 4.752 4.460 0.000 0.000 0.490 480 C C 0.804 175.773 174.990 -0.034 0.000 1.339 480 C CA -0.696 58.277 59.018 -0.075 0.000 2.353 480 C CB -0.202 27.400 27.740 -0.229 0.000 3.174 480 C HN 0.420 nan 8.230 nan 0.000 0.569 481 H N 2.500 121.693 119.070 0.204 0.000 2.998 481 H HA 0.131 4.687 4.556 0.000 0.000 0.241 481 H C 0.419 175.927 175.328 0.300 0.000 1.852 481 H CA 0.290 56.480 56.048 0.236 0.000 1.419 481 H CB -0.801 29.078 29.762 0.195 0.000 1.793 481 H HN 0.751 nan 8.280 nan 0.000 0.553 482 H N -0.159 119.069 119.070 0.262 0.000 2.544 482 H HA 0.127 4.683 4.556 0.000 0.000 0.365 482 H C 0.422 175.813 175.328 0.104 0.000 1.268 482 H CA -0.849 55.287 56.048 0.147 0.000 1.400 482 H CB 0.828 30.610 29.762 0.034 0.000 1.538 482 H HN 0.194 nan 8.280 nan 0.000 0.597 483 N N -0.989 117.694 118.700 -0.029 0.000 2.778 483 N HA -0.237 4.503 4.740 0.000 0.000 0.249 483 N C -0.706 174.795 175.510 -0.016 0.000 1.069 483 N CA 1.436 54.417 53.050 -0.115 0.000 0.831 483 N CB -1.270 37.039 38.487 -0.297 0.000 1.142 483 N HN 0.714 nan 8.380 nan 0.000 0.573 484 S N -0.160 115.577 115.700 0.061 0.000 2.548 484 S HA 0.674 5.144 4.470 0.000 0.000 0.286 484 S C -2.761 171.887 174.600 0.080 0.000 1.098 484 S CA -1.182 57.061 58.200 0.072 0.000 0.930 484 S CB 2.733 66.001 63.200 0.113 0.000 1.070 484 S HN -0.056 nan 8.310 nan 0.000 0.480 485 P HA 0.227 nan 4.420 nan 0.000 0.269 485 P C -0.538 176.820 177.300 0.096 0.000 1.209 485 P CA -0.231 62.911 63.100 0.070 0.000 0.776 485 P CB 0.221 31.954 31.700 0.055 0.000 0.876 486 A N 2.016 124.899 122.820 0.105 0.000 2.526 486 A HA 0.325 4.645 4.320 0.000 0.000 0.267 486 A C 0.638 178.344 177.584 0.204 0.000 1.095 486 A CA 0.628 52.751 52.037 0.142 0.000 0.775 486 A CB -1.019 18.036 19.000 0.092 0.000 1.036 486 A HN 0.529 nan 8.150 nan 0.000 0.510 487 S N 1.879 117.721 115.700 0.238 0.000 2.564 487 S HA 0.470 4.940 4.470 0.000 0.000 0.274 487 S C 0.533 175.168 174.600 0.058 0.000 1.124 487 S CA -0.650 57.655 58.200 0.176 0.000 0.869 487 S CB 1.024 64.258 63.200 0.057 0.000 1.105 487 S HN 0.723 nan 8.310 nan 0.000 0.472 488 L N 3.157 124.211 121.223 -0.281 0.000 2.141 488 L HA 0.179 4.519 4.340 0.000 0.000 0.209 488 L C 1.340 178.060 176.870 -0.250 0.000 1.094 488 L CA 2.290 56.788 54.840 -0.570 0.000 0.763 488 L CB -0.911 40.764 42.059 -0.641 0.000 0.908 488 L HN 0.913 nan 8.230 nan 0.000 0.437 489 T N -1.097 113.365 114.554 -0.154 0.000 3.332 489 T HA 0.447 4.797 4.350 0.000 0.000 0.385 489 T C -2.274 172.372 174.700 -0.089 0.000 1.695 489 T CA -1.602 60.434 62.100 -0.108 0.000 1.397 489 T CB 0.222 69.043 68.868 -0.077 0.000 1.100 489 T HN 0.092 nan 8.240 nan 0.000 0.669 490 P HA 0.351 nan 4.420 nan 0.000 0.272 490 P C -2.336 174.933 177.300 -0.051 0.000 1.230 490 P CA -1.060 61.953 63.100 -0.145 0.000 0.788 490 P CB 0.106 31.508 31.700 -0.498 0.000 0.949 491 P HA 0.234 nan 4.420 nan 0.000 0.276 491 P C -0.154 177.216 177.300 0.118 0.000 1.252 491 P CA -0.393 62.743 63.100 0.061 0.000 0.802 491 P CB 0.896 32.634 31.700 0.063 0.000 1.035 492 K N 0.099 120.561 120.400 0.103 0.000 2.276 492 K HA 0.090 4.410 4.320 0.000 0.000 0.259 492 K C 1.369 178.058 176.600 0.148 0.000 1.001 492 K CA -0.278 56.087 56.287 0.130 0.000 0.927 492 K CB 0.184 32.741 32.500 0.096 0.000 0.969 492 K HN 0.468 nan 8.250 nan 0.000 0.490 493 C N 1.179 120.572 119.300 0.155 0.000 2.432 493 C HA -0.148 4.312 4.460 0.000 0.000 0.277 493 C C 2.658 177.722 174.990 0.123 0.000 1.249 493 C CA 1.129 60.230 59.018 0.137 0.000 1.725 493 C CB -1.159 26.548 27.740 -0.054 0.000 2.028 493 C HN 0.950 nan 8.230 nan 0.000 0.477 494 A N 0.416 123.279 122.820 0.072 0.000 1.940 494 A HA -0.315 4.005 4.320 0.000 0.000 0.221 494 A C 2.231 179.840 177.584 0.041 0.000 1.190 494 A CA 2.384 54.453 52.037 0.055 0.000 0.647 494 A CB -1.284 17.751 19.000 0.058 0.000 0.821 494 A HN 0.552 nan 8.150 nan 0.000 0.457 495 S N -2.099 113.628 115.700 0.046 0.000 2.434 495 S HA -0.320 4.150 4.470 0.000 0.000 0.250 495 S C 1.549 176.136 174.600 -0.022 0.000 1.102 495 S CA 2.113 60.327 58.200 0.022 0.000 1.104 495 S CB -0.575 62.651 63.200 0.044 0.000 0.957 495 S HN 0.766 nan 8.310 nan 0.000 0.456 496 C N -1.075 118.187 119.300 -0.063 0.000 3.637 496 C HA 0.421 4.881 4.460 0.000 0.000 0.439 496 C C 0.344 175.135 174.990 -0.332 0.000 1.443 496 C CA -0.798 58.094 59.018 -0.209 0.000 2.037 496 C CB -0.377 27.183 27.740 -0.300 0.000 2.957 496 C HN 0.544 nan 8.230 nan 0.000 0.669 497 H N 0.379 119.433 119.070 -0.027 0.000 2.472 497 H HA 0.501 5.057 4.556 0.000 0.000 0.338 497 H C 0.944 176.237 175.328 -0.058 0.000 1.133 497 H CA 1.216 57.233 56.048 -0.053 0.000 1.216 497 H CB 1.208 30.907 29.762 -0.104 0.000 1.497 497 H HN 0.411 nan 8.280 nan 0.000 0.500 498 G N 2.662 111.502 108.800 0.066 0.000 2.557 498 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 498 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 498 G C 0.218 175.122 174.900 0.007 0.000 1.162 498 G CA 0.677 45.791 45.100 0.023 0.000 0.964 498 G HN 0.796 nan 8.290 nan 0.000 0.541 507 D N 1.366 121.769 120.400 0.006 0.000 2.397 507 D HA -0.063 4.577 4.640 0.000 0.000 0.219 507 D C 0.865 177.193 176.300 0.047 0.000 0.975 507 D CA 0.580 54.590 54.000 0.016 0.000 0.940 507 D CB -0.250 40.548 40.800 -0.003 0.000 0.884 507 D HN 0.409 nan 8.370 nan 0.000 0.505 508 R N 1.263 121.793 120.500 0.050 0.000 2.255 508 R HA 0.435 4.775 4.340 0.000 0.000 0.326 508 R C -2.239 174.148 176.300 0.146 0.000 0.986 508 R CA -1.804 54.377 56.100 0.135 0.000 0.847 508 R CB 0.852 31.170 30.300 0.031 0.000 1.111 508 R HN 0.047 nan 8.270 nan 0.000 0.452 509 P HA -0.069 nan 4.420 nan 0.000 0.267 509 P C 0.326 177.665 177.300 0.066 0.000 1.195 509 P CA 0.009 63.150 63.100 0.068 0.000 0.773 509 P CB 0.444 32.139 31.700 -0.008 0.000 0.837 510 G N 1.295 110.102 108.800 0.012 0.000 2.732 510 G HA2 -0.025 3.935 3.960 0.000 0.000 0.244 510 G HA3 -0.025 3.935 3.960 0.000 0.000 0.244 510 G C 1.152 176.007 174.900 -0.074 0.000 1.226 510 G CA -0.632 44.463 45.100 -0.009 0.000 0.860 510 G HN 0.571 nan 8.290 nan 0.000 0.583 511 L N 0.054 121.223 121.223 -0.090 0.000 1.989 511 L HA -0.128 4.212 4.340 0.000 0.000 0.211 511 L C 2.964 179.661 176.870 -0.289 0.000 1.071 511 L CA 2.399 57.098 54.840 -0.234 0.000 0.749 511 L CB -0.379 41.604 42.059 -0.127 0.000 0.890 511 L HN 0.848 nan 8.230 nan 0.000 0.431 512 K N -0.303 120.024 120.400 -0.123 0.000 2.020 512 K HA -0.245 4.075 4.320 0.000 0.000 0.212 512 K C 1.978 178.429 176.600 -0.248 0.000 1.050 512 K CA 1.835 58.027 56.287 -0.158 0.000 0.929 512 K CB -0.161 32.238 32.500 -0.168 0.000 0.714 512 K HN 0.379 nan 8.250 nan 0.000 0.443 513 A N 0.901 123.628 122.820 -0.155 0.000 1.902 513 A HA -0.126 4.194 4.320 0.000 0.000 0.217 513 A C 2.339 179.853 177.584 -0.116 0.000 1.181 513 A CA 1.995 53.980 52.037 -0.086 0.000 0.623 513 A CB -0.891 18.086 19.000 -0.039 0.000 0.818 513 A HN 0.544 nan 8.150 nan 0.000 0.443 514 A N -1.036 121.638 122.820 -0.242 0.000 1.865 514 A HA -0.148 4.172 4.320 0.000 0.000 0.217 514 A C 2.114 179.498 177.584 -0.333 0.000 1.191 514 A CA 1.624 53.423 52.037 -0.396 0.000 0.623 514 A CB -1.013 17.515 19.000 -0.786 0.000 0.826 514 A HN 0.644 nan 8.150 nan 0.000 0.444 515 Y N -0.895 119.259 120.300 -0.243 0.000 2.070 515 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 515 Y C 2.633 178.465 175.900 -0.113 0.000 1.148 515 Y CA 1.914 59.882 58.100 -0.221 0.000 1.125 515 Y CB -0.557 37.783 38.460 -0.199 0.000 0.975 515 Y HN 0.479 nan 8.280 nan 0.000 0.492 516 H N -0.806 118.273 119.070 0.015 0.000 2.319 516 H HA -0.246 4.310 4.556 0.000 0.000 0.299 516 H C 2.342 177.615 175.328 -0.091 0.000 1.092 516 H CA 1.238 57.264 56.048 -0.036 0.000 1.302 516 H CB -0.068 29.692 29.762 -0.004 0.000 1.373 516 H HN 0.404 nan 8.280 nan 0.000 0.497 517 Q N 0.949 120.772 119.800 0.038 0.000 2.084 517 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 517 Q C 2.395 178.311 176.000 -0.140 0.000 0.978 517 Q CA 1.718 57.500 55.803 -0.034 0.000 0.844 517 Q CB 0.080 28.810 28.738 -0.013 0.000 0.898 517 Q HN 0.507 nan 8.270 nan 0.000 0.426 518 Q N -0.495 119.157 119.800 -0.247 0.000 2.046 518 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 518 Q C 2.188 177.947 176.000 -0.402 0.000 0.975 518 Q CA 1.915 57.433 55.803 -0.474 0.000 0.836 518 Q CB -0.137 28.225 28.738 -0.627 0.000 0.896 518 Q HN 0.550 nan 8.270 nan 0.000 0.428 519 C N 0.493 119.599 119.300 -0.324 0.000 2.442 519 C HA -0.111 4.349 4.460 0.000 0.000 0.279 519 C C 2.712 177.386 174.990 -0.527 0.000 1.237 519 C CA 0.923 59.685 59.018 -0.427 0.000 1.722 519 C CB -1.050 26.511 27.740 -0.300 0.000 2.056 519 C HN 0.624 nan 8.230 nan 0.000 0.469 520 M N 1.229 120.660 119.600 -0.282 0.000 2.117 520 M HA -0.032 4.448 4.480 0.000 0.000 0.262 520 M C 2.482 178.705 176.300 -0.127 0.000 1.065 520 M CA 2.024 57.221 55.300 -0.171 0.000 1.114 520 M CB -1.012 31.526 32.600 -0.104 0.000 1.361 520 M HN 0.631 nan 8.290 nan 0.000 0.408 521 G N -0.152 108.570 108.800 -0.131 0.000 2.446 521 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 521 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 521 G C 1.723 176.582 174.900 -0.069 0.000 1.168 521 G CA 1.190 46.245 45.100 -0.076 0.000 0.771 521 G HN 0.565 nan 8.290 nan 0.000 0.551 522 C N 0.171 119.382 119.300 -0.149 0.000 2.446 522 C HA 0.022 4.483 4.460 0.000 0.000 0.277 522 C C 2.568 177.578 174.990 0.033 0.000 1.275 522 C CA 1.348 60.317 59.018 -0.081 0.000 1.727 522 C CB -1.356 26.300 27.740 -0.140 0.000 2.010 522 C HN 0.640 nan 8.230 nan 0.000 0.486 523 H N -0.289 118.763 119.070 -0.030 0.000 2.421 523 H HA -0.110 4.446 4.556 0.000 0.000 0.298 523 H C 1.662 176.981 175.328 -0.016 0.000 1.087 523 H CA 1.501 57.536 56.048 -0.022 0.000 1.330 523 H CB 0.036 29.778 29.762 -0.034 0.000 1.388 523 H HN 0.518 nan 8.280 nan 0.000 0.526 524 D N 0.201 120.662 120.400 0.101 0.000 2.149 524 D HA -0.053 4.587 4.640 0.000 0.000 0.201 524 D C 2.071 178.400 176.300 0.048 0.000 0.972 524 D CA 0.769 54.803 54.000 0.056 0.000 0.835 524 D CB 0.005 40.825 40.800 0.033 0.000 0.966 524 D HN 0.281 nan 8.370 nan 0.000 0.476 525 R N -0.386 120.145 120.500 0.051 0.000 2.127 525 R HA 0.194 4.534 4.340 0.000 0.000 0.217 525 R C 2.034 178.366 176.300 0.054 0.000 1.074 525 R CA 0.510 56.641 56.100 0.051 0.000 0.991 525 R CB 0.087 30.423 30.300 0.059 0.000 0.895 525 R HN 0.156 nan 8.270 nan 0.000 0.450 526 M N 0.335 119.973 119.600 0.064 0.000 2.561 526 M HA 0.069 4.549 4.480 0.000 0.000 0.238 526 M C -0.163 176.161 176.300 0.041 0.000 1.131 526 M CA 0.593 55.928 55.300 0.059 0.000 1.046 526 M CB 0.294 32.940 32.600 0.076 0.000 1.532 526 M HN -0.076 nan 8.290 nan 0.000 0.497 527 K N 1.296 121.719 120.400 0.038 0.000 3.150 527 K HA -0.151 4.169 4.320 0.000 0.000 0.267 527 K C -0.989 175.611 176.600 0.000 0.000 1.028 527 K CA 0.174 56.473 56.287 0.019 0.000 0.753 527 K CB -1.452 31.056 32.500 0.014 0.000 1.288 527 K HN 0.193 nan 8.250 nan 0.000 0.473 528 I N 1.449 122.015 120.570 -0.006 0.000 2.312 528 I HA 0.043 4.213 4.170 0.000 0.000 0.291 528 I C 1.694 177.753 176.117 -0.097 0.000 1.031 528 I CA -0.160 61.097 61.300 -0.071 0.000 1.293 528 I CB 1.126 39.040 38.000 -0.144 0.000 1.403 528 I HN 0.194 nan 8.210 nan 0.000 0.484 529 E N 3.611 123.760 120.200 -0.085 0.000 2.107 529 E HA -0.182 4.168 4.350 0.000 0.000 0.191 529 E C 1.089 177.620 176.600 -0.115 0.000 0.982 529 E CA 0.559 56.914 56.400 -0.076 0.000 0.809 529 E CB 0.236 29.902 29.700 -0.056 0.000 0.756 529 E HN 0.408 nan 8.360 nan 0.000 0.459 530 K N 0.440 120.750 120.400 -0.150 0.000 2.560 530 K HA -0.195 4.125 4.320 0.000 0.000 0.209 530 K C -1.745 174.765 176.600 -0.150 0.000 0.672 530 K CA 1.579 57.764 56.287 -0.169 0.000 0.863 530 K CB -1.887 30.464 32.500 -0.248 0.000 0.302 530 K HN 0.215 nan 8.250 nan 0.000 1.039 531 P HA 0.336 nan 4.420 nan 0.000 0.293 531 P C -1.314 175.929 177.300 -0.095 0.000 1.313 531 P CA -0.294 62.734 63.100 -0.119 0.000 0.787 531 P CB 1.582 33.228 31.700 -0.091 0.000 0.910 532 A N 3.790 126.567 122.820 -0.073 0.000 2.445 532 A HA 0.059 4.380 4.320 0.000 0.000 0.242 532 A C 1.385 178.938 177.584 -0.051 0.000 1.075 532 A CA -0.236 51.770 52.037 -0.052 0.000 0.777 532 A CB -0.149 18.823 19.000 -0.046 0.000 1.013 532 A HN 0.516 nan 8.150 nan 0.000 0.493 533 N N 0.880 119.558 118.700 -0.037 0.000 2.364 533 N HA -0.132 4.608 4.740 0.000 0.000 0.183 533 N C 1.660 177.114 175.510 -0.094 0.000 1.022 533 N CA 1.914 54.925 53.050 -0.065 0.000 0.883 533 N CB -0.380 38.077 38.487 -0.050 0.000 0.965 533 N HN 0.859 nan 8.380 nan 0.000 0.438 534 T N -2.778 111.736 114.554 -0.066 0.000 3.100 534 T HA 0.289 4.639 4.350 0.000 0.000 0.253 534 T C 0.919 175.582 174.700 -0.063 0.000 1.118 534 T CA 0.007 62.073 62.100 -0.056 0.000 1.058 534 T CB 0.034 68.883 68.868 -0.031 0.000 0.953 534 T HN 0.128 nan 8.240 nan 0.000 0.515 535 A N 0.783 123.553 122.820 -0.084 0.000 3.078 535 A HA 0.513 4.833 4.320 0.000 0.000 0.279 535 A C 1.690 179.188 177.584 -0.144 0.000 1.594 535 A CA -0.698 51.287 52.037 -0.086 0.000 1.301 535 A CB -1.447 17.506 19.000 -0.079 0.000 1.162 535 A HN 0.595 nan 8.150 nan 0.000 0.585 536 C N 0.153 119.376 119.300 -0.129 0.000 2.376 536 C HA -0.198 4.262 4.460 0.000 0.000 0.275 536 C C 2.639 177.440 174.990 -0.316 0.000 1.200 536 C CA 1.582 60.468 59.018 -0.219 0.000 1.756 536 C CB -1.469 26.227 27.740 -0.072 0.000 2.050 536 C HN 0.901 nan 8.230 nan 0.000 0.460 537 V N -0.268 119.575 119.914 -0.117 0.000 3.305 537 V HA -0.053 4.067 4.120 0.000 0.000 0.269 537 V C 1.375 177.410 176.094 -0.098 0.000 1.157 537 V CA 2.249 64.520 62.300 -0.047 0.000 1.157 537 V CB -0.814 31.051 31.823 0.070 0.000 0.772 537 V HN 0.355 nan 8.190 nan 0.000 0.498 538 D N -0.395 119.917 120.400 -0.146 0.000 2.317 538 D HA 0.031 4.671 4.640 0.000 0.000 0.211 538 D C 1.829 178.036 176.300 -0.155 0.000 0.966 538 D CA 1.302 55.230 54.000 -0.121 0.000 0.876 538 D CB 0.041 40.782 40.800 -0.099 0.000 0.927 538 D HN 0.599 nan 8.370 nan 0.000 0.519 539 C N -0.371 118.745 119.300 -0.306 0.000 2.609 539 C HA 0.148 4.608 4.460 0.000 0.000 0.305 539 C C 0.080 174.902 174.990 -0.281 0.000 1.319 539 C CA -0.040 58.790 59.018 -0.314 0.000 1.793 539 C CB -0.624 26.862 27.740 -0.424 0.000 2.260 539 C HN 0.371 nan 8.230 nan 0.000 0.535 540 H N -1.136 117.858 119.070 -0.127 0.000 3.096 540 H HA 0.517 5.073 4.556 0.000 0.000 0.335 540 H C -0.969 174.335 175.328 -0.040 0.000 0.990 540 H CA -0.749 55.244 56.048 -0.091 0.000 1.393 540 H CB 0.030 29.720 29.762 -0.120 0.000 1.742 540 H HN 0.025 nan 8.280 nan 0.000 0.501 541 K N 2.309 122.821 120.400 0.186 0.000 2.230 541 K HA 0.377 4.697 4.320 0.000 0.000 0.253 541 K C -0.100 176.694 176.600 0.323 0.000 1.008 541 K CA -0.297 56.105 56.287 0.192 0.000 0.910 541 K CB 0.481 33.047 32.500 0.111 0.000 0.994 541 K HN 0.727 nan 8.250 nan 0.000 0.495 542 E N 0.000 120.358 120.200 0.263 0.000 2.725 542 E HA 0.000 4.350 4.350 0.000 0.000 0.291 542 E CA 0.000 56.496 56.400 0.160 0.000 0.976 542 E CB 0.000 29.756 29.700 0.093 0.000 0.812 542 E HN 0.000 nan 8.360 nan 0.000 0.440