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 3dzf_1_F DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.245 176.300 -0.091 0.000 0.893 45 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 45 R CB 0.000 30.087 30.300 -0.354 0.000 0.687 46 W N 3.695 124.992 121.300 -0.005 0.000 3.132 46 W HA 0.448 5.104 4.660 -0.006 0.000 0.364 46 W C -0.411 176.102 176.519 -0.009 0.000 1.129 46 W CA -0.577 56.766 57.345 -0.004 0.000 1.815 46 W CB 0.256 29.714 29.460 -0.003 0.000 1.099 46 W HN 0.341 nan 8.180 nan 0.000 0.605 47 R N 0.978 121.311 120.500 -0.278 0.000 2.854 47 R HA 0.653 4.989 4.340 -0.006 0.000 0.271 47 R C -0.608 175.611 176.300 -0.135 0.000 0.996 47 R CA -0.906 55.117 56.100 -0.128 0.000 0.961 47 R CB 1.347 31.561 30.300 -0.143 0.000 1.182 47 R HN 0.076 nan 8.270 nan 0.000 0.479 48 Q N -0.065 119.682 119.800 -0.088 0.000 2.306 48 Q HA 0.261 4.598 4.340 -0.006 0.000 0.265 48 Q C 0.166 176.047 176.000 -0.198 0.000 1.022 48 Q CA -0.651 55.093 55.803 -0.098 0.000 0.853 48 Q CB 2.444 31.172 28.738 -0.017 0.000 1.327 48 Q HN 0.623 nan 8.270 nan 0.000 0.449 49 T N 0.236 114.597 114.554 -0.322 0.000 2.777 49 T HA -0.072 4.275 4.350 -0.006 0.000 0.266 49 T C -0.117 174.110 174.700 -0.788 0.000 1.040 49 T CA 1.306 62.966 62.100 -0.732 0.000 1.141 49 T CB 0.035 68.233 68.868 -1.117 0.000 0.868 49 T HN 0.455 nan 8.240 nan 0.000 0.444 50 W N -0.782 120.507 121.300 -0.017 0.000 2.967 50 W HA 0.545 5.201 4.660 -0.006 0.000 0.342 50 W C 1.125 177.643 176.519 -0.003 0.000 1.162 50 W CA -0.936 56.401 57.345 -0.013 0.000 1.085 50 W CB 1.253 30.697 29.460 -0.026 0.000 1.460 50 W HN -0.340 nan 8.180 nan 0.000 0.584 51 S N -0.091 115.786 115.700 0.294 0.000 2.478 51 S HA 0.160 4.627 4.470 -0.006 0.000 0.222 51 S C 0.588 175.265 174.600 0.127 0.000 1.008 51 S CA 0.385 58.682 58.200 0.161 0.000 0.928 51 S CB -0.095 63.184 63.200 0.132 0.000 0.781 51 S HN 0.525 nan 8.310 nan 0.000 0.518 52 G N 1.696 110.573 108.800 0.128 0.000 2.521 52 G HA2 0.543 4.500 3.960 -0.006 0.000 0.323 52 G HA3 0.543 4.500 3.960 -0.006 0.000 0.323 52 G C -3.117 171.817 174.900 0.058 0.000 1.211 52 G CA -1.803 43.335 45.100 0.063 0.000 0.979 52 G HN 0.013 nan 8.290 nan 0.000 0.490 53 P HA 0.153 nan 4.420 nan 0.000 0.265 53 P C 0.713 178.020 177.300 0.012 0.000 1.187 53 P CA 0.257 63.375 63.100 0.030 0.000 0.766 53 P CB 0.695 32.407 31.700 0.020 0.000 0.820 54 G N 1.776 110.600 108.800 0.040 0.000 2.616 54 G HA2 0.212 4.169 3.960 -0.006 0.000 0.268 54 G HA3 0.212 4.169 3.960 -0.006 0.000 0.268 54 G C -0.411 174.481 174.900 -0.012 0.000 1.213 54 G CA -0.338 44.777 45.100 0.026 0.000 0.926 54 G HN 0.397 nan 8.290 nan 0.000 0.523 55 T N 0.932 115.437 114.554 -0.081 0.000 2.946 55 T HA 0.172 4.518 4.350 -0.006 0.000 0.312 55 T C 0.905 175.680 174.700 0.125 0.000 1.066 55 T CA 0.376 62.396 62.100 -0.133 0.000 1.138 55 T CB 0.252 68.908 68.868 -0.352 0.000 1.014 55 T HN 0.483 nan 8.240 nan 0.000 0.544 56 T N 4.149 118.776 114.554 0.121 0.000 2.940 56 T HA 0.152 4.499 4.350 -0.006 0.000 0.309 56 T C 0.812 175.716 174.700 0.339 0.000 1.056 56 T CA -0.492 61.738 62.100 0.217 0.000 1.137 56 T CB 0.258 69.269 68.868 0.238 0.000 0.976 56 T HN 0.591 nan 8.240 nan 0.000 0.547 57 K N 2.380 122.914 120.400 0.224 0.000 2.295 57 K HA 0.253 4.569 4.320 -0.006 0.000 0.270 57 K C 0.228 176.904 176.600 0.127 0.000 1.011 57 K CA -0.596 55.764 56.287 0.123 0.000 0.953 57 K CB 0.562 33.056 32.500 -0.010 0.000 0.956 57 K HN 0.593 nan 8.250 nan 0.000 0.477 58 R N 0.217 120.752 120.500 0.059 0.000 3.875 58 R HA -0.240 4.097 4.340 -0.006 0.000 0.321 58 R C 0.724 177.067 176.300 0.073 0.000 1.196 58 R CA 0.759 56.878 56.100 0.032 0.000 0.868 58 R CB -2.213 28.069 30.300 -0.029 0.000 1.333 58 R HN 0.808 nan 8.270 nan 0.000 0.522 59 F N 1.819 121.823 119.950 0.090 0.000 2.050 59 F HA -0.261 4.262 4.527 -0.006 0.000 0.294 59 F C -0.616 175.024 175.800 -0.267 0.000 1.113 59 F CA 2.619 60.621 58.000 0.003 0.000 1.225 59 F CB -1.183 37.895 39.000 0.130 0.000 0.953 59 F HN 0.047 nan 8.300 nan 0.000 0.501 60 P HA -0.188 nan 4.420 nan 0.000 0.215 60 P C 1.334 178.067 177.300 -0.946 0.000 1.157 60 P CA 2.536 64.945 63.100 -1.151 0.000 0.874 60 P CB -0.102 31.282 31.700 -0.526 0.000 0.790 61 E N -1.292 118.616 120.200 -0.485 0.000 2.106 61 E HA -0.104 4.242 4.350 -0.006 0.000 0.192 61 E C 1.982 178.383 176.600 -0.331 0.000 0.984 61 E CA 1.467 57.657 56.400 -0.349 0.000 0.806 61 E CB -1.201 28.380 29.700 -0.199 0.000 0.750 61 E HN 0.221 nan 8.360 nan 0.000 0.458 62 T N 0.253 114.612 114.554 -0.325 0.000 2.737 62 T HA -0.109 4.237 4.350 -0.006 0.000 0.265 62 T C 2.032 176.556 174.700 -0.293 0.000 1.038 62 T CA 1.125 63.081 62.100 -0.240 0.000 1.144 62 T CB -0.264 68.513 68.868 -0.153 0.000 0.866 62 T HN -0.027 nan 8.240 nan 0.000 0.434 63 V N 1.462 121.054 119.914 -0.536 0.000 2.358 63 V HA -0.089 4.027 4.120 -0.006 0.000 0.246 63 V C 2.439 178.378 176.094 -0.259 0.000 1.047 63 V CA 1.064 63.101 62.300 -0.437 0.000 1.035 63 V CB -0.626 30.794 31.823 -0.672 0.000 0.658 63 V HN 0.289 nan 8.190 nan 0.000 0.452 64 L N 0.814 121.804 121.223 -0.388 0.000 1.990 64 L HA -0.175 4.161 4.340 -0.006 0.000 0.213 64 L C 2.520 179.327 176.870 -0.105 0.000 1.072 64 L CA 2.580 57.288 54.840 -0.220 0.000 0.755 64 L CB -1.299 40.581 42.059 -0.298 0.000 0.889 64 L HN 0.295 nan 8.230 nan 0.000 0.432 65 A N -1.113 121.637 122.820 -0.117 0.000 1.930 65 A HA -0.196 4.121 4.320 -0.006 0.000 0.217 65 A C 2.412 180.019 177.584 0.038 0.000 1.175 65 A CA 1.498 53.510 52.037 -0.041 0.000 0.627 65 A CB -0.457 18.513 19.000 -0.049 0.000 0.815 65 A HN 0.450 nan 8.150 nan 0.000 0.443 66 R N -1.326 119.209 120.500 0.059 0.000 2.092 66 R HA -0.126 4.210 4.340 -0.006 0.000 0.231 66 R C 2.333 178.783 176.300 0.251 0.000 1.119 66 R CA 1.321 57.566 56.100 0.241 0.000 0.970 66 R CB -0.750 29.679 30.300 0.214 0.000 0.864 66 R HN 0.673 nan 8.270 nan 0.000 0.440 67 c N 0.201 118.874 118.600 0.121 0.000 2.453 67 c HA -0.050 4.517 4.570 -0.006 0.000 0.277 67 c C 2.569 176.709 174.090 0.084 0.000 1.262 67 c CA 0.532 56.916 56.329 0.092 0.000 1.718 67 c CB -0.743 41.802 42.510 0.058 0.000 2.031 67 c HN 0.272 nan 8.230 nan 0.000 0.480 68 V N 1.489 121.436 119.914 0.056 0.000 2.219 68 V HA -0.292 3.825 4.120 -0.006 0.000 0.248 68 V C 2.685 178.808 176.094 0.048 0.000 1.053 68 V CA 2.567 64.892 62.300 0.040 0.000 1.009 68 V CB -0.935 30.901 31.823 0.021 0.000 0.636 68 V HN 0.577 nan 8.190 nan 0.000 0.445 69 K N -1.336 119.104 120.400 0.067 0.000 2.113 69 K HA -0.270 4.046 4.320 -0.006 0.000 0.208 69 K C 2.200 178.800 176.600 0.001 0.000 1.047 69 K CA 2.264 58.586 56.287 0.058 0.000 0.928 69 K CB -0.361 32.212 32.500 0.123 0.000 0.716 69 K HN 0.595 nan 8.250 nan 0.000 0.446 70 Y N 1.397 121.601 120.300 -0.159 0.000 2.181 70 Y HA -0.255 4.292 4.550 -0.004 0.000 0.288 70 Y C 2.434 178.258 175.900 -0.126 0.000 1.146 70 Y CA 2.395 60.280 58.100 -0.359 0.000 1.164 70 Y CB -0.419 37.718 38.460 -0.538 0.000 0.982 70 Y HN 0.240 nan 8.280 nan 0.000 0.515 71 T N -2.856 111.728 114.554 0.051 0.000 2.995 71 T HA -0.101 4.245 4.350 -0.006 0.000 0.269 71 T C 1.485 176.181 174.700 -0.007 0.000 1.091 71 T CA 1.406 63.530 62.100 0.040 0.000 1.128 71 T CB -0.287 68.604 68.868 0.038 0.000 0.891 71 T HN 0.455 nan 8.240 nan 0.000 0.492 72 E N 0.309 120.497 120.200 -0.021 0.000 2.371 72 E HA 0.208 4.555 4.350 -0.006 0.000 0.194 72 E C 1.678 178.245 176.600 -0.056 0.000 1.012 72 E CA 0.391 56.775 56.400 -0.027 0.000 0.860 72 E CB -0.032 29.659 29.700 -0.015 0.000 0.811 72 E HN 0.580 nan 8.360 nan 0.000 0.502 73 I N -0.561 119.959 120.570 -0.084 0.000 3.526 73 I HA -0.026 4.141 4.170 -0.006 0.000 0.294 73 I C 0.131 176.101 176.117 -0.245 0.000 1.229 73 I CA 0.302 61.523 61.300 -0.133 0.000 1.408 73 I CB 0.384 38.318 38.000 -0.110 0.000 1.127 73 I HN -0.008 nan 8.210 nan 0.000 0.439 74 H N 0.914 119.796 119.070 -0.313 0.000 2.439 74 H HA 0.233 4.786 4.556 -0.004 0.000 0.239 74 H C -1.929 173.349 175.328 -0.083 0.000 1.432 74 H CA -2.019 53.889 56.048 -0.232 0.000 1.373 74 H CB 0.289 29.803 29.762 -0.414 0.000 1.463 74 H HN -0.075 nan 8.280 nan 0.000 0.530 75 P HA -0.224 nan 4.420 nan 0.000 0.220 75 P C 1.523 178.875 177.300 0.087 0.000 1.144 75 P CA 1.082 64.201 63.100 0.033 0.000 0.800 75 P CB 0.448 32.153 31.700 0.009 0.000 0.772 76 E N -0.982 119.289 120.200 0.119 0.000 2.409 76 E HA -0.129 4.218 4.350 -0.006 0.000 0.198 76 E C 1.076 177.834 176.600 0.263 0.000 1.024 76 E CA 1.055 57.557 56.400 0.170 0.000 0.861 76 E CB -0.665 29.130 29.700 0.159 0.000 0.788 76 E HN 0.245 nan 8.360 nan 0.000 0.521 77 M N 0.626 120.334 119.600 0.180 0.000 2.405 77 M HA 0.209 4.686 4.480 -0.006 0.000 0.292 77 M C 1.132 177.305 176.300 -0.212 0.000 1.111 77 M CA -0.011 55.287 55.300 -0.003 0.000 0.979 77 M CB 0.240 32.914 32.600 0.124 0.000 1.426 77 M HN 0.014 nan 8.290 nan 0.000 0.509 78 R N 0.231 120.715 120.500 -0.026 0.000 2.235 78 R HA -0.051 4.285 4.340 -0.006 0.000 0.213 78 R C 1.726 178.005 176.300 -0.035 0.000 1.059 78 R CA 0.787 56.872 56.100 -0.025 0.000 0.997 78 R CB -0.728 29.591 30.300 0.031 0.000 0.884 78 R HN 0.604 nan 8.270 nan 0.000 0.462 79 H N -0.294 118.805 119.070 0.048 0.000 2.518 79 H HA 0.043 4.595 4.556 -0.006 0.000 0.289 79 H C 0.415 175.767 175.328 0.040 0.000 1.051 79 H CA 0.264 56.335 56.048 0.039 0.000 1.280 79 H CB -0.507 29.277 29.762 0.035 0.000 1.380 79 H HN -0.170 nan 8.280 nan 0.000 0.566 80 V N 2.745 122.399 119.914 -0.434 0.000 2.637 80 V HA -0.026 4.090 4.120 -0.006 0.000 0.296 80 V C 0.329 176.388 176.094 -0.058 0.000 1.046 80 V CA 0.060 62.231 62.300 -0.215 0.000 1.066 80 V CB 1.359 33.033 31.823 -0.248 0.000 0.968 80 V HN 0.366 nan 8.190 nan 0.000 0.483 81 D N 3.339 123.737 120.400 -0.004 0.000 2.349 81 D HA 0.213 4.849 4.640 -0.006 0.000 0.232 81 D C 0.658 176.977 176.300 0.032 0.000 1.071 81 D CA -0.386 53.625 54.000 0.019 0.000 0.832 81 D CB 1.575 42.395 40.800 0.032 0.000 1.086 81 D HN 0.491 nan 8.370 nan 0.000 0.504 82 c N 2.773 121.394 118.600 0.035 0.000 2.435 82 c HA -0.091 4.475 4.570 -0.006 0.000 0.279 82 c C 2.309 176.461 174.090 0.103 0.000 1.321 82 c CA 0.478 56.841 56.329 0.057 0.000 1.752 82 c CB -0.665 41.868 42.510 0.039 0.000 1.959 82 c HN 0.705 nan 8.230 nan 0.000 0.500 83 Q N 1.611 121.466 119.800 0.092 0.000 2.050 83 Q HA -0.125 4.211 4.340 -0.006 0.000 0.202 83 Q C 2.226 178.303 176.000 0.128 0.000 0.980 83 Q CA 2.326 58.208 55.803 0.131 0.000 0.840 83 Q CB -0.385 28.407 28.738 0.090 0.000 0.898 83 Q HN 0.610 nan 8.270 nan 0.000 0.424 84 S N -0.796 114.950 115.700 0.077 0.000 2.399 84 S HA -0.105 4.362 4.470 -0.006 0.000 0.231 84 S C 1.939 176.572 174.600 0.055 0.000 1.022 84 S CA 1.078 59.307 58.200 0.049 0.000 0.983 84 S CB -0.357 62.864 63.200 0.035 0.000 0.803 84 S HN 0.237 nan 8.310 nan 0.000 0.480 85 V N 1.440 121.406 119.914 0.085 0.000 2.261 85 V HA -0.187 3.930 4.120 -0.006 0.000 0.246 85 V C 1.961 178.164 176.094 0.183 0.000 1.047 85 V CA 1.705 64.067 62.300 0.103 0.000 1.015 85 V CB -0.654 31.223 31.823 0.090 0.000 0.642 85 V HN 0.746 nan 8.190 nan 0.000 0.446 86 W N 1.170 122.489 121.300 0.032 0.000 2.333 86 W HA -0.234 4.423 4.660 -0.006 0.000 0.316 86 W C 2.150 178.696 176.519 0.045 0.000 1.215 86 W CA 1.850 59.209 57.345 0.024 0.000 1.278 86 W CB -0.308 29.122 29.460 -0.049 0.000 1.154 86 W HN 0.346 nan 8.180 nan 0.000 0.486 87 D N 0.881 121.173 120.400 -0.179 0.000 2.154 87 D HA -0.244 4.393 4.640 -0.006 0.000 0.190 87 D C 2.346 178.478 176.300 -0.281 0.000 1.003 87 D CA 2.657 56.471 54.000 -0.311 0.000 0.849 87 D CB -1.023 39.711 40.800 -0.110 0.000 0.942 87 D HN 0.217 nan 8.370 nan 0.000 0.446 88 A N -0.070 122.675 122.820 -0.126 0.000 1.933 88 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 88 A C 2.086 179.646 177.584 -0.040 0.000 1.175 88 A CA 0.944 52.936 52.037 -0.076 0.000 0.628 88 A CB -0.773 18.216 19.000 -0.019 0.000 0.814 88 A HN 0.184 nan 8.150 nan 0.000 0.444 89 F N 0.700 120.532 119.950 -0.197 0.000 2.031 89 F HA -0.113 4.411 4.527 -0.006 0.000 0.295 89 F C 2.226 177.868 175.800 -0.262 0.000 1.133 89 F CA 1.859 59.782 58.000 -0.128 0.000 1.188 89 F CB -0.739 38.188 39.000 -0.121 0.000 0.974 89 F HN 0.252 nan 8.300 nan 0.000 0.473 90 K N -0.268 119.805 120.400 -0.545 0.000 2.059 90 K HA -0.188 4.128 4.320 -0.006 0.000 0.212 90 K C 2.124 178.256 176.600 -0.781 0.000 1.050 90 K CA 1.741 57.441 56.287 -0.978 0.000 0.927 90 K CB -0.936 30.771 32.500 -1.321 0.000 0.714 90 K HN 0.417 nan 8.250 nan 0.000 0.447 91 G N -0.387 108.127 108.800 -0.478 0.000 2.598 91 G HA2 -0.089 3.868 3.960 -0.006 0.000 0.215 91 G HA3 -0.089 3.868 3.960 -0.006 0.000 0.215 91 G C 1.395 176.136 174.900 -0.266 0.000 1.131 91 G CA 0.601 45.493 45.100 -0.347 0.000 0.785 91 G HN 0.425 nan 8.290 nan 0.000 0.539 92 A N 0.832 123.523 122.820 -0.216 0.000 1.972 92 A HA 0.125 4.441 4.320 -0.006 0.000 0.219 92 A C 1.872 179.378 177.584 -0.131 0.000 1.169 92 A CA 1.669 53.548 52.037 -0.264 0.000 0.635 92 A CB -0.361 18.313 19.000 -0.542 0.000 0.810 92 A HN 0.910 nan 8.150 nan 0.000 0.446 93 F N -3.359 116.547 119.950 -0.074 0.000 2.871 93 F HA 0.500 5.023 4.527 -0.006 0.000 0.344 93 F C -0.033 175.776 175.800 0.016 0.000 1.078 93 F CA -1.348 56.663 58.000 0.017 0.000 1.149 93 F CB 0.256 39.379 39.000 0.205 0.000 1.087 93 F HN -0.165 nan 8.300 nan 0.000 0.557 94 I N 2.081 122.267 120.570 -0.640 0.000 2.638 94 I HA 0.121 4.287 4.170 -0.006 0.000 0.286 94 I C 1.089 177.094 176.117 -0.186 0.000 1.088 94 I CA 0.119 61.176 61.300 -0.405 0.000 1.397 94 I CB 0.621 38.340 38.000 -0.469 0.000 1.414 94 I HN 0.377 nan 8.210 nan 0.000 0.566 95 S N 3.416 119.049 115.700 -0.112 0.000 3.614 95 S HA -0.198 4.269 4.470 -0.006 0.000 0.360 95 S C 0.035 174.585 174.600 -0.082 0.000 1.023 95 S CA 0.810 58.937 58.200 -0.123 0.000 1.114 95 S CB -1.066 62.036 63.200 -0.164 0.000 0.907 95 S HN 0.653 nan 8.310 nan 0.000 0.470 96 K N 0.410 120.837 120.400 0.046 0.000 2.523 96 K HA 0.278 4.595 4.320 -0.006 0.000 0.257 96 K C -0.573 176.195 176.600 0.280 0.000 0.932 96 K CA -0.876 55.511 56.287 0.166 0.000 0.812 96 K CB 1.296 33.861 32.500 0.109 0.000 1.326 96 K HN 0.288 nan 8.250 nan 0.000 0.433 97 H N 4.873 124.145 119.070 0.337 0.000 2.975 97 H HA 0.050 4.602 4.556 -0.006 0.000 0.303 97 H C -1.770 173.652 175.328 0.156 0.000 1.023 97 H CA -1.230 54.980 56.048 0.270 0.000 1.473 97 H CB 1.092 30.947 29.762 0.156 0.000 1.498 97 H HN 0.292 nan 8.280 nan 0.000 0.549 98 P HA -0.069 nan 4.420 nan 0.000 0.236 98 P C 0.741 178.017 177.300 -0.040 0.000 1.172 98 P CA 0.633 63.693 63.100 -0.067 0.000 0.759 98 P CB -0.125 31.398 31.700 -0.295 0.000 0.843 99 c N -1.098 117.676 118.600 0.290 0.000 2.906 99 c HA 0.220 4.787 4.570 -0.006 0.000 0.274 99 c C 1.180 175.330 174.090 0.100 0.000 1.257 99 c CA 0.021 56.435 56.329 0.142 0.000 1.695 99 c CB -0.770 41.845 42.510 0.174 0.000 1.958 99 c HN 0.196 nan 8.230 nan 0.000 0.619 100 D N 0.842 121.338 120.400 0.160 0.000 2.501 100 D HA 0.229 4.866 4.640 -0.006 0.000 0.226 100 D C 0.203 176.562 176.300 0.098 0.000 1.198 100 D CA 0.149 54.205 54.000 0.093 0.000 0.830 100 D CB 0.297 41.150 40.800 0.088 0.000 1.014 100 D HN 0.258 nan 8.370 nan 0.000 0.496 101 I N 1.618 122.252 120.570 0.106 0.000 2.532 101 I HA 0.188 4.354 4.170 -0.006 0.000 0.292 101 I C 1.193 177.380 176.117 0.117 0.000 1.014 101 I CA -0.204 61.165 61.300 0.115 0.000 1.340 101 I CB 1.021 39.119 38.000 0.164 0.000 1.422 101 I HN -0.115 nan 8.210 nan 0.000 0.528 102 T N 0.629 115.247 114.554 0.107 0.000 2.916 102 T HA 0.399 4.746 4.350 -0.006 0.000 0.292 102 T C 0.801 175.599 174.700 0.163 0.000 1.055 102 T CA -0.759 61.408 62.100 0.111 0.000 1.009 102 T CB 2.000 70.909 68.868 0.069 0.000 1.118 102 T HN 0.567 nan 8.240 nan 0.000 0.497 103 E N 0.557 120.851 120.200 0.156 0.000 2.187 103 E HA -0.253 4.094 4.350 -0.006 0.000 0.199 103 E C 1.613 178.297 176.600 0.140 0.000 1.004 103 E CA 1.778 58.281 56.400 0.172 0.000 0.813 103 E CB -0.141 29.616 29.700 0.095 0.000 0.736 103 E HN 0.742 nan 8.360 nan 0.000 0.468 104 E N 1.084 121.333 120.200 0.082 0.000 2.130 104 E HA -0.195 4.151 4.350 -0.006 0.000 0.196 104 E C 1.705 178.321 176.600 0.026 0.000 0.998 104 E CA 1.210 57.639 56.400 0.047 0.000 0.806 104 E CB -0.153 29.563 29.700 0.028 0.000 0.738 104 E HN 0.218 nan 8.360 nan 0.000 0.459 105 D N -0.536 119.865 120.400 0.001 0.000 2.190 105 D HA -0.169 4.467 4.640 -0.006 0.000 0.200 105 D C 1.158 177.347 176.300 -0.186 0.000 0.992 105 D CA 1.120 55.052 54.000 -0.114 0.000 0.854 105 D CB -0.087 40.598 40.800 -0.192 0.000 0.936 105 D HN 0.371 nan 8.370 nan 0.000 0.462 106 Y N 0.361 120.697 120.300 0.060 0.000 2.457 106 Y HA 0.027 4.573 4.550 -0.006 0.000 0.263 106 Y C 2.211 178.105 175.900 -0.011 0.000 1.164 106 Y CA -0.268 57.853 58.100 0.036 0.000 1.274 106 Y CB 0.411 38.897 38.460 0.043 0.000 1.097 106 Y HN -0.210 nan 8.280 nan 0.000 0.523 107 Q N 0.548 120.410 119.800 0.103 0.000 2.077 107 Q HA -0.173 4.163 4.340 -0.006 0.000 0.206 107 Q C -0.593 175.427 176.000 0.033 0.000 0.989 107 Q CA 1.736 57.571 55.803 0.053 0.000 0.853 107 Q CB -1.833 26.924 28.738 0.031 0.000 0.907 107 Q HN 0.380 nan 8.270 nan 0.000 0.418 108 P HA -0.140 nan 4.420 nan 0.000 0.215 108 P C 1.642 178.951 177.300 0.014 0.000 1.157 108 P CA 0.721 63.824 63.100 0.005 0.000 0.863 108 P CB -0.199 31.491 31.700 -0.017 0.000 0.787 109 L N -1.045 120.194 121.223 0.028 0.000 1.997 109 L HA -0.214 4.123 4.340 -0.006 0.000 0.216 109 L C 2.242 179.114 176.870 0.003 0.000 1.074 109 L CA 2.247 57.098 54.840 0.018 0.000 0.763 109 L CB -1.437 40.641 42.059 0.033 0.000 0.890 109 L HN -0.114 nan 8.230 nan 0.000 0.434 110 M N -0.512 119.094 119.600 0.011 0.000 2.106 110 M HA -0.265 4.211 4.480 -0.006 0.000 0.259 110 M C 2.277 178.575 176.300 -0.004 0.000 1.068 110 M CA 1.805 57.095 55.300 -0.018 0.000 1.100 110 M CB -1.380 31.211 32.600 -0.015 0.000 1.351 110 M HN 0.391 nan 8.290 nan 0.000 0.404 111 K N 0.682 121.088 120.400 0.009 0.000 2.057 111 K HA -0.107 4.210 4.320 -0.006 0.000 0.206 111 K C 1.973 178.589 176.600 0.027 0.000 1.050 111 K CA 0.991 57.287 56.287 0.016 0.000 0.935 111 K CB -0.041 32.468 32.500 0.014 0.000 0.715 111 K HN 0.328 nan 8.250 nan 0.000 0.439 112 L N -0.178 121.059 121.223 0.024 0.000 2.056 112 L HA -0.050 4.287 4.340 -0.006 0.000 0.207 112 L C 2.232 179.126 176.870 0.039 0.000 1.078 112 L CA 1.266 56.129 54.840 0.038 0.000 0.749 112 L CB -0.520 41.555 42.059 0.028 0.000 0.901 112 L HN 0.290 nan 8.230 nan 0.000 0.433 113 G N -0.689 108.116 108.800 0.008 0.000 3.327 113 G HA2 0.006 3.962 3.960 -0.006 0.000 0.240 113 G HA3 0.006 3.962 3.960 -0.006 0.000 0.240 113 G C 0.481 175.388 174.900 0.012 0.000 1.222 113 G CA -0.213 44.880 45.100 -0.011 0.000 0.871 113 G HN 0.097 nan 8.290 nan 0.000 0.525 114 T N 0.740 115.319 114.554 0.042 0.000 2.819 114 T HA 0.115 4.461 4.350 -0.006 0.000 0.282 114 T C -0.030 174.719 174.700 0.081 0.000 1.013 114 T CA 1.041 63.171 62.100 0.051 0.000 1.159 114 T CB 0.395 69.293 68.868 0.050 0.000 1.007 114 T HN 0.535 nan 8.240 nan 0.000 0.514 115 Q N 2.713 122.546 119.800 0.056 0.000 2.281 115 Q HA 0.319 4.656 4.340 -0.006 0.000 0.263 115 Q C -1.240 174.778 176.000 0.030 0.000 0.989 115 Q CA -0.763 55.079 55.803 0.065 0.000 0.852 115 Q CB 1.352 30.124 28.738 0.057 0.000 1.337 115 Q HN 0.639 nan 8.270 nan 0.000 0.418 116 T N 1.447 116.012 114.554 0.017 0.000 2.728 116 T HA 0.491 4.837 4.350 -0.006 0.000 0.296 116 T C 0.282 174.944 174.700 -0.064 0.000 0.940 116 T CA -0.587 61.505 62.100 -0.013 0.000 1.013 116 T CB 0.785 69.648 68.868 -0.007 0.000 0.912 116 T HN 0.466 nan 8.240 nan 0.000 0.484 117 V N 0.830 120.673 119.914 -0.118 0.000 2.732 117 V HA 0.748 4.865 4.120 -0.006 0.000 0.310 117 V C -2.844 173.181 176.094 -0.115 0.000 1.053 117 V CA -2.988 59.158 62.300 -0.256 0.000 0.957 117 V CB 0.989 32.454 31.823 -0.598 0.000 1.018 117 V HN 0.557 nan 8.190 nan 0.000 0.452 118 P HA 0.213 nan 4.420 nan 0.000 0.267 118 P C 0.855 178.159 177.300 0.006 0.000 1.209 118 P CA -0.104 63.002 63.100 0.010 0.000 0.763 118 P CB 0.344 32.086 31.700 0.071 0.000 0.816 119 c N 0.813 119.403 118.600 -0.016 0.000 2.491 119 c HA -0.005 4.561 4.570 -0.006 0.000 0.277 119 c C 1.412 175.484 174.090 -0.031 0.000 1.455 119 c CA 0.045 56.345 56.329 -0.049 0.000 1.758 119 c CB -1.632 40.845 42.510 -0.056 0.000 1.745 119 c HN 0.548 nan 8.230 nan 0.000 0.558 120 N N 0.380 119.090 118.700 0.016 0.000 2.280 120 N HA 0.019 4.755 4.740 -0.006 0.000 0.192 120 N C 0.409 175.978 175.510 0.100 0.000 1.109 120 N CA 0.227 53.300 53.050 0.038 0.000 0.855 120 N CB -0.316 38.200 38.487 0.049 0.000 0.974 120 N HN 0.544 nan 8.380 nan 0.000 0.482 121 K N 0.937 121.417 120.400 0.133 0.000 3.084 121 K HA 0.363 4.680 4.320 -0.006 0.000 0.210 121 K C -0.527 176.235 176.600 0.271 0.000 1.137 121 K CA -0.238 56.188 56.287 0.231 0.000 1.010 121 K CB 0.971 33.639 32.500 0.279 0.000 0.806 121 K HN 0.148 nan 8.250 nan 0.000 0.460 122 I N 1.631 122.301 120.570 0.166 0.000 2.412 122 I HA 0.267 4.433 4.170 -0.006 0.000 0.296 122 I C -0.719 175.494 176.117 0.160 0.000 0.987 122 I CA -1.218 60.169 61.300 0.147 0.000 1.180 122 I CB 1.509 39.425 38.000 -0.139 0.000 1.340 122 I HN -0.047 nan 8.210 nan 0.000 0.455 123 L N 8.049 129.430 121.223 0.264 0.000 2.342 123 L HA 0.552 4.889 4.340 -0.006 0.000 0.276 123 L C -0.909 176.120 176.870 0.265 0.000 0.997 123 L CA -0.131 54.816 54.840 0.179 0.000 0.838 123 L CB 0.961 43.146 42.059 0.210 0.000 1.224 123 L HN 0.429 nan 8.230 nan 0.000 0.416 124 L N 4.451 125.737 121.223 0.106 0.000 2.448 124 L HA 0.658 4.994 4.340 -0.006 0.000 0.258 124 L C -0.535 176.343 176.870 0.014 0.000 1.104 124 L CA -0.584 54.291 54.840 0.058 0.000 0.800 124 L CB 1.000 43.067 42.059 0.013 0.000 1.241 124 L HN 0.695 nan 8.230 nan 0.000 0.472 125 W N -0.866 120.358 121.300 -0.127 0.000 3.248 125 W HA 0.573 5.229 4.660 -0.006 0.000 0.311 125 W C -1.654 174.747 176.519 -0.197 0.000 1.258 125 W CA -0.858 56.372 57.345 -0.192 0.000 1.191 125 W CB 1.345 30.733 29.460 -0.120 0.000 1.389 125 W HN 0.404 nan 8.180 nan 0.000 0.561 126 S N 2.020 117.764 115.700 0.073 0.000 2.707 126 S HA 0.526 4.992 4.470 -0.006 0.000 0.303 126 S C 0.043 174.790 174.600 0.245 0.000 1.132 126 S CA -0.368 57.870 58.200 0.063 0.000 1.046 126 S CB 0.623 63.818 63.200 -0.009 0.000 1.004 126 S HN 0.604 nan 8.310 nan 0.000 0.483 127 R N 1.952 122.680 120.500 0.380 0.000 3.776 127 R HA -0.130 4.207 4.340 -0.006 0.000 0.312 127 R C -0.154 176.208 176.300 0.102 0.000 1.181 127 R CA 1.202 57.424 56.100 0.203 0.000 0.836 127 R CB -2.397 27.951 30.300 0.080 0.000 1.324 127 R HN 0.730 nan 8.270 nan 0.000 0.501 128 I N -1.107 119.514 120.570 0.086 0.000 2.677 128 I HA 0.079 4.246 4.170 -0.006 0.000 0.322 128 I C 1.099 176.986 176.117 -0.383 0.000 1.504 128 I CA -0.310 60.930 61.300 -0.099 0.000 0.791 128 I CB 0.093 38.085 38.000 -0.012 0.000 1.924 128 I HN 0.198 nan 8.210 nan 0.000 0.595 129 K N 0.561 120.444 120.400 -0.860 0.000 2.147 129 K HA -0.168 4.149 4.320 -0.006 0.000 0.205 129 K C 0.912 176.872 176.600 -1.066 0.000 1.049 129 K CA 2.021 57.305 56.287 -1.672 0.000 0.936 129 K CB 0.165 31.455 32.500 -2.016 0.000 0.722 129 K HN 0.449 nan 8.250 nan 0.000 0.446 130 D N 1.192 121.261 120.400 -0.552 0.000 2.097 130 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 130 D C 1.934 178.130 176.300 -0.172 0.000 0.984 130 D CA 0.761 54.584 54.000 -0.294 0.000 0.826 130 D CB -0.116 40.591 40.800 -0.155 0.000 0.973 130 D HN 0.212 nan 8.370 nan 0.000 0.460 131 L N 0.749 121.894 121.223 -0.130 0.000 2.046 131 L HA -0.158 4.179 4.340 -0.006 0.000 0.208 131 L C 2.272 179.181 176.870 0.065 0.000 1.077 131 L CA 1.278 56.126 54.840 0.013 0.000 0.747 131 L CB -0.344 41.745 42.059 0.051 0.000 0.896 131 L HN -0.060 nan 8.230 nan 0.000 0.432 132 A N -0.696 122.080 122.820 -0.073 0.000 1.883 132 A HA -0.278 4.039 4.320 -0.006 0.000 0.217 132 A C 1.883 179.564 177.584 0.162 0.000 1.186 132 A CA 1.839 53.894 52.037 0.030 0.000 0.624 132 A CB -1.042 17.901 19.000 -0.096 0.000 0.822 132 A HN 0.648 nan 8.150 nan 0.000 0.444 133 H N -1.077 117.982 119.070 -0.018 0.000 2.423 133 H HA -0.072 4.481 4.556 -0.006 0.000 0.297 133 H C 2.312 177.682 175.328 0.071 0.000 1.075 133 H CA 1.092 57.161 56.048 0.036 0.000 1.342 133 H CB 0.040 29.783 29.762 -0.032 0.000 1.395 133 H HN 0.610 nan 8.280 nan 0.000 0.530 134 Q N 0.047 119.955 119.800 0.179 0.000 2.119 134 Q HA -0.151 4.186 4.340 -0.006 0.000 0.201 134 Q C 1.801 177.885 176.000 0.140 0.000 0.972 134 Q CA 1.233 57.110 55.803 0.124 0.000 0.847 134 Q CB -0.060 28.729 28.738 0.086 0.000 0.903 134 Q HN 0.435 nan 8.270 nan 0.000 0.433 135 F N 1.283 121.278 119.950 0.075 0.000 2.102 135 F HA -0.223 4.302 4.527 -0.004 0.000 0.298 135 F C 2.489 178.329 175.800 0.066 0.000 1.105 135 F CA 1.858 59.903 58.000 0.074 0.000 1.239 135 F CB -0.389 38.729 39.000 0.196 0.000 0.991 135 F HN 0.071 nan 8.300 nan 0.000 0.474 136 T N -2.223 112.512 114.554 0.302 0.000 3.035 136 T HA -0.125 4.221 4.350 -0.006 0.000 0.268 136 T C 1.756 176.440 174.700 -0.027 0.000 1.109 136 T CA 0.750 62.930 62.100 0.133 0.000 1.119 136 T CB -0.317 68.677 68.868 0.210 0.000 0.900 136 T HN 0.277 nan 8.240 nan 0.000 0.503 137 Q N 0.810 120.607 119.800 -0.005 0.000 2.079 137 Q HA 0.005 4.342 4.340 -0.006 0.000 0.200 137 Q C 2.588 178.528 176.000 -0.101 0.000 0.974 137 Q CA 1.120 56.899 55.803 -0.040 0.000 0.840 137 Q CB -0.636 28.099 28.738 -0.006 0.000 0.898 137 Q HN 0.553 nan 8.270 nan 0.000 0.430 138 V N 0.596 120.417 119.914 -0.155 0.000 2.239 138 V HA -0.161 3.955 4.120 -0.006 0.000 0.242 138 V C 1.229 177.172 176.094 -0.251 0.000 1.038 138 V CA 1.198 63.372 62.300 -0.210 0.000 1.002 138 V CB -0.380 31.279 31.823 -0.273 0.000 0.641 138 V HN 0.314 nan 8.190 nan 0.000 0.449 139 Q N 0.336 119.904 119.800 -0.387 0.000 2.837 139 Q HA 0.138 4.475 4.340 -0.006 0.000 0.235 139 Q C 0.945 176.838 176.000 -0.179 0.000 1.348 139 Q CA -0.070 55.546 55.803 -0.312 0.000 0.990 139 Q CB -0.176 28.285 28.738 -0.461 0.000 1.570 139 Q HN 0.296 nan 8.270 nan 0.000 0.575 140 R N 0.736 121.148 120.500 -0.147 0.000 2.362 140 R HA -0.115 4.221 4.340 -0.006 0.000 0.204 140 R C 0.581 176.802 176.300 -0.131 0.000 1.088 140 R CA 0.467 56.479 56.100 -0.147 0.000 1.121 140 R CB 0.202 30.424 30.300 -0.129 0.000 0.954 140 R HN 0.459 nan 8.270 nan 0.000 0.478 141 D N -1.044 119.316 120.400 -0.066 0.000 2.338 141 D HA 0.032 4.669 4.640 -0.006 0.000 0.224 141 D C 0.351 176.747 176.300 0.160 0.000 0.967 141 D CA 0.749 54.778 54.000 0.048 0.000 0.896 141 D CB 0.413 41.249 40.800 0.060 0.000 1.028 141 D HN 0.024 nan 8.370 nan 0.000 0.493 142 M N -0.037 119.654 119.600 0.152 0.000 2.368 142 M HA 0.292 4.769 4.480 -0.006 0.000 0.311 142 M C -0.822 175.611 176.300 0.221 0.000 1.168 142 M CA -0.277 55.209 55.300 0.310 0.000 1.044 142 M CB 1.159 34.006 32.600 0.412 0.000 1.506 142 M HN -0.157 nan 8.290 nan 0.000 0.475 143 F N 0.011 120.163 119.950 0.338 0.000 2.562 143 F HA 0.304 4.827 4.527 -0.006 0.000 0.319 143 F C 0.626 176.728 175.800 0.502 0.000 1.154 143 F CA -0.592 57.644 58.000 0.393 0.000 0.931 143 F CB 1.848 41.093 39.000 0.409 0.000 1.198 143 F HN 0.578 nan 8.300 nan 0.000 0.444 144 T N 0.301 115.218 114.554 0.604 0.000 2.862 144 T HA 0.251 4.597 4.350 -0.006 0.000 0.276 144 T C 0.990 175.908 174.700 0.363 0.000 0.974 144 T CA -0.710 61.763 62.100 0.622 0.000 0.966 144 T CB 1.036 70.320 68.868 0.694 0.000 1.072 144 T HN 0.544 nan 8.240 nan 0.000 0.538 145 L N 0.472 121.727 121.223 0.053 0.000 2.127 145 L HA 0.032 4.369 4.340 -0.006 0.000 0.211 145 L C 2.035 178.912 176.870 0.012 0.000 1.089 145 L CA 1.886 56.407 54.840 -0.532 0.000 0.757 145 L CB -1.217 40.655 42.059 -0.312 0.000 0.899 145 L HN 0.771 nan 8.230 nan 0.000 0.434 146 E N -0.606 119.765 120.200 0.285 0.000 2.502 146 E HA -0.046 4.300 4.350 -0.006 0.000 0.194 146 E C 1.326 178.082 176.600 0.259 0.000 1.062 146 E CA 0.455 57.024 56.400 0.282 0.000 0.867 146 E CB -0.161 29.680 29.700 0.234 0.000 0.888 146 E HN 0.508 nan 8.360 nan 0.000 0.510 147 D N 0.324 120.904 120.400 0.301 0.000 2.347 147 D HA -0.039 4.598 4.640 -0.006 0.000 0.213 147 D C 0.640 177.288 176.300 0.579 0.000 0.985 147 D CA 0.589 54.833 54.000 0.407 0.000 0.879 147 D CB 0.080 41.064 40.800 0.306 0.000 0.919 147 D HN 0.232 nan 8.370 nan 0.000 0.526 148 T N -1.255 113.511 114.554 0.352 0.000 2.899 148 T HA 0.181 4.527 4.350 -0.006 0.000 0.284 148 T C 1.359 175.914 174.700 -0.241 0.000 1.004 148 T CA -0.834 61.354 62.100 0.146 0.000 1.043 148 T CB 1.948 70.816 68.868 -0.000 0.000 1.013 148 T HN -0.166 nan 8.240 nan 0.000 0.518 149 L N 1.880 122.670 121.223 -0.722 0.000 2.013 149 L HA -0.015 4.322 4.340 -0.006 0.000 0.212 149 L C 2.171 178.790 176.870 -0.419 0.000 1.073 149 L CA 1.732 55.825 54.840 -1.245 0.000 0.753 149 L CB -1.178 40.351 42.059 -0.884 0.000 0.890 149 L HN 0.835 nan 8.230 nan 0.000 0.432 150 L N -0.772 120.330 121.223 -0.203 0.000 2.109 150 L HA -0.007 4.329 4.340 -0.006 0.000 0.207 150 L C 2.530 179.468 176.870 0.114 0.000 1.086 150 L CA 0.985 55.801 54.840 -0.039 0.000 0.760 150 L CB -1.244 40.781 42.059 -0.057 0.000 0.910 150 L HN 0.460 nan 8.230 nan 0.000 0.437 151 G N -1.059 107.814 108.800 0.122 0.000 2.422 151 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.218 151 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.218 151 G C 1.499 176.641 174.900 0.402 0.000 1.140 151 G CA 0.437 45.755 45.100 0.365 0.000 0.775 151 G HN 0.333 nan 8.290 nan 0.000 0.545 152 Y N 1.076 121.431 120.300 0.092 0.000 2.263 152 Y HA 0.091 4.638 4.550 -0.006 0.000 0.292 152 Y C 2.476 178.427 175.900 0.086 0.000 1.130 152 Y CA 0.998 59.148 58.100 0.083 0.000 1.179 152 Y CB -0.115 38.347 38.460 0.002 0.000 0.998 152 Y HN 0.089 nan 8.280 nan 0.000 0.532 153 L N -0.483 120.884 121.223 0.240 0.000 2.131 153 L HA -0.161 4.175 4.340 -0.006 0.000 0.210 153 L C 2.470 179.393 176.870 0.089 0.000 1.092 153 L CA 1.220 56.149 54.840 0.149 0.000 0.759 153 L CB -0.651 41.477 42.059 0.116 0.000 0.903 153 L HN 0.343 nan 8.230 nan 0.000 0.435 154 A N -1.634 121.260 122.820 0.123 0.000 2.169 154 A HA -0.024 4.293 4.320 -0.006 0.000 0.210 154 A C 0.641 178.559 177.584 0.556 0.000 1.168 154 A CA -0.197 51.938 52.037 0.164 0.000 0.813 154 A CB -0.174 18.607 19.000 -0.365 0.000 0.861 154 A HN 0.256 nan 8.150 nan 0.000 0.481 155 D N 0.956 121.663 120.400 0.511 0.000 2.493 155 D HA 0.137 4.773 4.640 -0.006 0.000 0.240 155 D C -0.004 176.492 176.300 0.325 0.000 1.142 155 D CA 1.023 55.315 54.000 0.488 0.000 0.872 155 D CB 0.199 41.137 40.800 0.231 0.000 1.173 155 D HN 0.229 nan 8.370 nan 0.000 0.467 156 D N 0.878 121.457 120.400 0.299 0.000 2.978 156 D HA -0.203 4.433 4.640 -0.006 0.000 0.205 156 D C -0.115 176.332 176.300 0.245 0.000 1.093 156 D CA 0.740 54.861 54.000 0.201 0.000 1.006 156 D CB -1.177 39.694 40.800 0.118 0.000 1.116 156 D HN 0.379 nan 8.370 nan 0.000 0.419 157 L N -0.194 121.263 121.223 0.389 0.000 2.358 157 L HA 0.566 4.903 4.340 -0.006 0.000 0.268 157 L C 0.803 177.895 176.870 0.369 0.000 1.032 157 L CA -0.329 54.759 54.840 0.413 0.000 0.805 157 L CB 1.772 44.184 42.059 0.588 0.000 1.253 157 L HN -0.227 nan 8.230 nan 0.000 0.452 158 T N -0.034 114.614 114.554 0.157 0.000 2.893 158 T HA 0.650 4.996 4.350 -0.006 0.000 0.291 158 T C -1.417 173.098 174.700 -0.308 0.000 1.028 158 T CA -0.435 61.566 62.100 -0.166 0.000 0.995 158 T CB 1.486 70.265 68.868 -0.148 0.000 1.051 158 T HN 0.645 nan 8.240 nan 0.000 0.470 159 W N 0.816 121.706 121.300 -0.683 0.000 3.248 159 W HA 0.669 5.326 4.660 -0.006 0.000 0.311 159 W C -1.370 174.697 176.519 -0.752 0.000 1.258 159 W CA -1.267 55.477 57.345 -1.000 0.000 1.191 159 W CB 0.128 28.468 29.460 -1.866 0.000 1.389 159 W HN 0.997 nan 8.180 nan 0.000 0.561 160 c N 0.820 119.124 118.600 -0.492 0.000 3.312 160 c HA 1.009 5.576 4.570 -0.006 0.000 0.332 160 c C 0.357 174.520 174.090 0.122 0.000 1.340 160 c CA 0.002 56.157 56.329 -0.290 0.000 1.265 160 c CB 1.426 43.759 42.510 -0.295 0.000 1.563 160 c HN 1.530 nan 8.230 nan 0.000 0.471 161 G N -0.072 108.935 108.800 0.345 0.000 3.135 161 G HA2 0.827 4.783 3.960 -0.006 0.000 0.159 161 G HA3 0.827 4.783 3.960 -0.006 0.000 0.159 161 G C -1.244 173.756 174.900 0.168 0.000 1.244 161 G CA -0.523 44.744 45.100 0.278 0.000 0.965 161 G HN 0.958 nan 8.290 nan 0.000 0.599 162 E N -1.164 119.113 120.200 0.129 0.000 2.340 162 E HA 0.314 4.660 4.350 -0.006 0.000 0.273 162 E C -0.070 176.611 176.600 0.136 0.000 0.891 162 E CA -0.862 55.615 56.400 0.128 0.000 0.757 162 E CB 2.721 32.478 29.700 0.095 0.000 1.231 162 E HN 0.272 nan 8.360 nan 0.000 0.439 163 F N 2.336 122.301 119.950 0.024 0.000 2.134 163 F HA -0.140 4.383 4.527 -0.006 0.000 0.299 163 F C 0.987 176.815 175.800 0.046 0.000 1.097 163 F CA 1.792 59.830 58.000 0.064 0.000 1.264 163 F CB 0.292 39.377 39.000 0.142 0.000 1.001 163 F HN 0.451 nan 8.300 nan 0.000 0.479 164 D N -0.669 119.781 120.400 0.083 0.000 2.460 164 D HA 0.220 4.857 4.640 -0.006 0.000 0.229 164 D C 0.019 176.269 176.300 -0.083 0.000 1.170 164 D CA 0.132 54.087 54.000 -0.073 0.000 0.827 164 D CB 0.200 41.061 40.800 0.101 0.000 0.973 164 D HN 0.035 nan 8.370 nan 0.000 0.496 165 T N -1.152 113.350 114.554 -0.086 0.000 2.830 165 T HA 0.266 4.612 4.350 -0.006 0.000 0.322 165 T C 0.202 174.868 174.700 -0.057 0.000 1.501 165 T CA -0.685 61.385 62.100 -0.050 0.000 1.036 165 T CB 1.558 70.422 68.868 -0.006 0.000 1.379 165 T HN -0.052 nan 8.240 nan 0.000 0.493 166 S N 0.395 116.067 115.700 -0.046 0.000 2.605 166 S HA 0.255 4.722 4.470 -0.006 0.000 0.217 166 S C 0.397 174.988 174.600 -0.015 0.000 0.958 166 S CA -0.273 57.896 58.200 -0.052 0.000 0.919 166 S CB -0.321 62.845 63.200 -0.057 0.000 0.780 166 S HN 0.471 nan 8.310 nan 0.000 0.507 167 K N 1.148 121.558 120.400 0.017 0.000 2.154 167 K HA 0.428 4.745 4.320 -0.006 0.000 0.264 167 K C -0.314 176.320 176.600 0.057 0.000 1.008 167 K CA -0.442 55.878 56.287 0.056 0.000 0.937 167 K CB 0.811 33.353 32.500 0.070 0.000 1.002 167 K HN 0.227 nan 8.250 nan 0.000 0.469 168 I N 2.207 122.809 120.570 0.054 0.000 2.474 168 I HA -0.029 4.137 4.170 -0.006 0.000 0.287 168 I C 0.407 176.416 176.117 -0.181 0.000 1.048 168 I CA -0.372 60.905 61.300 -0.039 0.000 1.383 168 I CB 0.583 38.489 38.000 -0.156 0.000 1.412 168 I HN 0.517 nan 8.210 nan 0.000 0.531 169 N N 6.014 124.639 118.700 -0.124 0.000 2.437 169 N HA 0.101 4.837 4.740 -0.006 0.000 0.243 169 N C -0.069 175.356 175.510 -0.143 0.000 1.041 169 N CA 0.108 53.124 53.050 -0.057 0.000 0.940 169 N CB 0.409 38.933 38.487 0.061 0.000 1.133 169 N HN 0.387 nan 8.380 nan 0.000 0.506 170 Y N 1.274 121.627 120.300 0.089 0.000 2.466 170 Y HA 0.133 4.679 4.550 -0.006 0.000 0.272 170 Y C 1.996 177.932 175.900 0.060 0.000 1.169 170 Y CA 0.120 58.262 58.100 0.071 0.000 1.285 170 Y CB 0.598 39.103 38.460 0.074 0.000 1.078 170 Y HN 0.527 nan 8.280 nan 0.000 0.523 171 Q N -0.026 119.874 119.800 0.166 0.000 2.107 171 Q HA 0.059 4.396 4.340 -0.006 0.000 0.195 171 Q C 0.524 176.591 176.000 0.112 0.000 0.964 171 Q CA 1.174 57.052 55.803 0.125 0.000 0.833 171 Q CB 0.391 29.185 28.738 0.094 0.000 0.910 171 Q HN 0.373 nan 8.270 nan 0.000 0.465 172 S N -1.602 114.179 115.700 0.135 0.000 2.588 172 S HA 0.582 5.048 4.470 -0.006 0.000 0.269 172 S C -1.032 173.704 174.600 0.226 0.000 1.157 172 S CA -1.033 57.270 58.200 0.171 0.000 0.824 172 S CB 1.790 65.116 63.200 0.210 0.000 1.126 172 S HN 0.222 nan 8.310 nan 0.000 0.464 173 c N 1.121 119.778 118.600 0.094 0.000 3.090 173 c HA 0.757 5.324 4.570 -0.006 0.000 0.305 173 c C -2.771 171.143 174.090 -0.293 0.000 1.292 173 c CA -1.301 54.900 56.329 -0.213 0.000 1.482 173 c CB 1.736 44.083 42.510 -0.273 0.000 1.897 173 c HN 0.757 nan 8.230 nan 0.000 0.469 174 P HA 0.116 nan 4.420 nan 0.000 0.268 174 P C -1.057 176.126 177.300 -0.195 0.000 1.204 174 P CA 0.493 63.259 63.100 -0.556 0.000 0.768 174 P CB 0.339 31.540 31.700 -0.830 0.000 0.842 175 D N 2.143 122.524 120.400 -0.031 0.000 2.277 175 D HA 0.042 4.678 4.640 -0.006 0.000 0.249 175 D C 0.856 177.199 176.300 0.071 0.000 1.134 175 D CA -0.344 53.683 54.000 0.045 0.000 0.863 175 D CB 0.330 41.181 40.800 0.085 0.000 1.143 175 D HN 0.355 nan 8.370 nan 0.000 0.458 176 W N 4.710 125.966 121.300 -0.074 0.000 2.290 176 W HA -0.284 4.372 4.660 -0.005 0.000 0.311 176 W C 1.490 177.991 176.519 -0.031 0.000 1.238 176 W CA 1.512 58.822 57.345 -0.058 0.000 1.255 176 W CB 0.142 29.576 29.460 -0.044 0.000 1.145 176 W HN 0.488 nan 8.180 nan 0.000 0.506 177 R N -0.558 120.074 120.500 0.221 0.000 2.075 177 R HA 0.040 4.377 4.340 -0.006 0.000 0.220 177 R C 2.127 178.397 176.300 -0.049 0.000 1.118 177 R CA 1.275 57.381 56.100 0.011 0.000 0.986 177 R CB -0.536 29.902 30.300 0.230 0.000 0.884 177 R HN 0.111 nan 8.270 nan 0.000 0.439 178 K N 0.105 120.523 120.400 0.030 0.000 2.305 178 K HA -0.001 4.316 4.320 -0.006 0.000 0.199 178 K C 0.920 177.539 176.600 0.031 0.000 1.047 178 K CA 0.920 57.225 56.287 0.030 0.000 0.976 178 K CB 0.280 32.819 32.500 0.064 0.000 0.765 178 K HN 0.149 nan 8.250 nan 0.000 0.474 179 D N -0.598 119.815 120.400 0.022 0.000 2.999 179 D HA 0.090 4.726 4.640 -0.006 0.000 0.273 179 D C 0.479 176.758 176.300 -0.035 0.000 1.485 179 D CA 0.654 54.696 54.000 0.070 0.000 1.101 179 D CB 0.386 41.266 40.800 0.134 0.000 1.109 179 D HN 0.256 nan 8.370 nan 0.000 0.368 180 c N -0.031 118.484 118.600 -0.140 0.000 3.181 180 c HA 0.535 5.101 4.570 -0.006 0.000 0.362 180 c C 1.244 175.170 174.090 -0.274 0.000 1.125 180 c CA -0.485 55.727 56.329 -0.194 0.000 1.265 180 c CB 1.019 43.458 42.510 -0.119 0.000 1.632 180 c HN 0.312 nan 8.230 nan 0.000 0.525 181 S N 0.642 116.117 115.700 -0.375 0.000 2.496 181 S HA -0.005 4.461 4.470 -0.006 0.000 0.224 181 S C 0.494 175.064 174.600 -0.050 0.000 0.996 181 S CA 0.540 58.494 58.200 -0.409 0.000 0.927 181 S CB -0.483 62.303 63.200 -0.689 0.000 0.774 181 S HN 0.820 nan 8.310 nan 0.000 0.524 182 N N 4.172 122.839 118.700 -0.056 0.000 3.052 182 N HA 0.152 4.889 4.740 -0.006 0.000 0.302 182 N C -0.513 175.007 175.510 0.017 0.000 1.332 182 N CA -0.058 53.004 53.050 0.020 0.000 1.129 182 N CB -0.289 38.211 38.487 0.022 0.000 1.436 182 N HN 0.735 nan 8.380 nan 0.000 0.536 183 N N -0.900 117.795 118.700 -0.008 0.000 2.489 183 N HA 0.315 5.051 4.740 -0.006 0.000 0.284 183 N C -2.260 173.235 175.510 -0.025 0.000 1.158 183 N CA -1.411 51.584 53.050 -0.092 0.000 0.965 183 N CB 1.847 40.212 38.487 -0.202 0.000 1.195 183 N HN -0.243 nan 8.380 nan 0.000 0.506 184 P HA -0.158 nan 4.420 nan 0.000 0.216 184 P C 1.589 178.858 177.300 -0.052 0.000 1.153 184 P CA 0.955 64.093 63.100 0.064 0.000 0.858 184 P CB 0.264 31.854 31.700 -0.184 0.000 0.789 185 V N -0.441 119.141 119.914 -0.554 0.000 2.244 185 V HA -0.220 3.896 4.120 -0.006 0.000 0.244 185 V C 2.340 178.456 176.094 0.036 0.000 1.042 185 V CA 2.448 64.398 62.300 -0.582 0.000 1.006 185 V CB -1.538 29.870 31.823 -0.691 0.000 0.641 185 V HN 0.128 nan 8.190 nan 0.000 0.446 186 S N 0.069 115.825 115.700 0.094 0.000 2.374 186 S HA -0.197 4.269 4.470 -0.006 0.000 0.227 186 S C 1.964 176.696 174.600 0.220 0.000 1.037 186 S CA 1.669 60.003 58.200 0.223 0.000 1.024 186 S CB -0.380 63.007 63.200 0.310 0.000 0.861 186 S HN 0.358 nan 8.310 nan 0.000 0.456 187 V N 1.145 121.180 119.914 0.202 0.000 2.453 187 V HA -0.087 4.030 4.120 -0.006 0.000 0.247 187 V C 1.810 177.951 176.094 0.078 0.000 1.048 187 V CA 1.456 63.879 62.300 0.204 0.000 1.049 187 V CB -0.757 31.251 31.823 0.308 0.000 0.672 187 V HN 0.470 nan 8.190 nan 0.000 0.457 188 F N 0.325 120.149 119.950 -0.209 0.000 2.043 188 F HA -0.290 4.233 4.527 -0.006 0.000 0.297 188 F C 1.995 177.539 175.800 -0.426 0.000 1.118 188 F CA 2.235 59.810 58.000 -0.709 0.000 1.202 188 F CB -0.488 38.150 39.000 -0.603 0.000 0.965 188 F HN 0.188 nan 8.300 nan 0.000 0.482 189 W N 0.630 121.899 121.300 -0.053 0.000 2.418 189 W HA -0.070 4.586 4.660 -0.007 0.000 0.292 189 W C 2.652 179.059 176.519 -0.187 0.000 1.213 189 W CA 1.290 58.551 57.345 -0.140 0.000 1.283 189 W CB -0.541 28.954 29.460 0.059 0.000 1.119 189 W HN -0.042 nan 8.180 nan 0.000 0.542 190 K N -0.106 120.354 120.400 0.099 0.000 2.063 190 K HA -0.182 4.134 4.320 -0.006 0.000 0.208 190 K C 1.821 178.404 176.600 -0.029 0.000 1.048 190 K CA 2.064 58.383 56.287 0.053 0.000 0.928 190 K CB -0.350 32.198 32.500 0.080 0.000 0.713 190 K HN -0.028 nan 8.250 nan 0.000 0.442 191 T N 0.543 115.020 114.554 -0.129 0.000 2.732 191 T HA -0.107 4.239 4.350 -0.006 0.000 0.261 191 T C 1.828 176.391 174.700 -0.228 0.000 1.040 191 T CA 1.639 63.639 62.100 -0.167 0.000 1.145 191 T CB -0.175 68.567 68.868 -0.210 0.000 0.866 191 T HN 0.285 nan 8.240 nan 0.000 0.427 192 V N 0.165 119.816 119.914 -0.438 0.000 2.453 192 V HA -0.060 4.057 4.120 -0.006 0.000 0.247 192 V C 2.415 178.452 176.094 -0.094 0.000 1.048 192 V CA 1.651 63.735 62.300 -0.360 0.000 1.049 192 V CB -1.190 30.229 31.823 -0.674 0.000 0.672 192 V HN 0.296 nan 8.190 nan 0.000 0.457 193 S N 0.297 115.983 115.700 -0.024 0.000 2.359 193 S HA -0.216 4.250 4.470 -0.006 0.000 0.224 193 S C 2.097 176.764 174.600 0.110 0.000 1.035 193 S CA 2.159 60.417 58.200 0.098 0.000 1.018 193 S CB -0.563 62.685 63.200 0.080 0.000 0.876 193 S HN 0.688 nan 8.310 nan 0.000 0.448 194 R N 1.217 121.744 120.500 0.045 0.000 2.083 194 R HA -0.104 4.232 4.340 -0.006 0.000 0.237 194 R C 2.413 178.737 176.300 0.040 0.000 1.137 194 R CA 1.447 57.566 56.100 0.032 0.000 0.951 194 R CB -0.185 30.121 30.300 0.011 0.000 0.851 194 R HN 0.385 nan 8.270 nan 0.000 0.434 195 R N -0.647 119.876 120.500 0.038 0.000 2.073 195 R HA -0.158 4.178 4.340 -0.006 0.000 0.234 195 R C 2.314 178.681 176.300 0.111 0.000 1.134 195 R CA 1.513 57.642 56.100 0.048 0.000 0.952 195 R CB -0.701 29.614 30.300 0.025 0.000 0.850 195 R HN 0.209 nan 8.270 nan 0.000 0.433 196 F N 2.025 121.961 119.950 -0.024 0.000 2.075 196 F HA -0.152 4.371 4.527 -0.007 0.000 0.297 196 F C 2.480 178.284 175.800 0.006 0.000 1.113 196 F CA 1.244 59.245 58.000 0.003 0.000 1.218 196 F CB -0.692 38.326 39.000 0.031 0.000 0.984 196 F HN 0.023 nan 8.300 nan 0.000 0.472 197 A N 0.114 122.955 122.820 0.035 0.000 1.917 197 A HA -0.254 4.062 4.320 -0.006 0.000 0.219 197 A C 2.110 179.641 177.584 -0.089 0.000 1.182 197 A CA 2.067 54.063 52.037 -0.069 0.000 0.633 197 A CB -0.997 17.995 19.000 -0.013 0.000 0.819 197 A HN 0.591 nan 8.150 nan 0.000 0.448 198 E N -0.341 119.833 120.200 -0.043 0.000 2.153 198 E HA -0.077 4.270 4.350 -0.006 0.000 0.194 198 E C 1.980 178.545 176.600 -0.059 0.000 0.988 198 E CA 0.895 57.270 56.400 -0.040 0.000 0.811 198 E CB -0.269 29.421 29.700 -0.016 0.000 0.746 198 E HN 0.623 nan 8.360 nan 0.000 0.466 199 A N 1.183 123.958 122.820 -0.075 0.000 2.235 199 A HA 0.287 4.604 4.320 -0.006 0.000 0.208 199 A C 1.132 178.639 177.584 -0.128 0.000 1.172 199 A CA 0.359 52.346 52.037 -0.083 0.000 0.786 199 A CB -0.120 18.845 19.000 -0.058 0.000 0.804 199 A HN 0.210 nan 8.150 nan 0.000 0.479 200 A N -0.675 122.043 122.820 -0.171 0.000 2.332 200 A HA 0.542 4.858 4.320 -0.006 0.000 0.258 200 A C 0.373 177.893 177.584 -0.107 0.000 1.087 200 A CA 0.270 52.202 52.037 -0.176 0.000 0.802 200 A CB -0.203 18.663 19.000 -0.223 0.000 1.042 200 A HN 1.527 nan 8.150 nan 0.000 0.489 201 c N -0.204 118.342 118.600 -0.091 0.000 3.321 201 c HA 0.783 5.349 4.570 -0.006 0.000 0.329 201 c C -0.070 173.986 174.090 -0.057 0.000 1.394 201 c CA 0.068 56.360 56.329 -0.063 0.000 1.291 201 c CB 0.278 42.761 42.510 -0.045 0.000 1.606 201 c HN 1.191 nan 8.230 nan 0.000 0.463 202 D N 0.445 120.817 120.400 -0.047 0.000 3.996 202 D HA -0.232 4.404 4.640 -0.006 0.000 0.140 202 D C -0.259 175.993 176.300 -0.080 0.000 0.829 202 D CA 1.662 55.635 54.000 -0.045 0.000 1.111 202 D CB -1.210 39.578 40.800 -0.021 0.000 0.516 202 D HN 0.980 nan 8.370 nan 0.000 0.517 203 V N 0.992 120.848 119.914 -0.096 0.000 2.348 203 V HA 0.459 4.576 4.120 -0.006 0.000 0.270 203 V C 0.141 176.053 176.094 -0.304 0.000 1.037 203 V CA -0.666 61.504 62.300 -0.216 0.000 0.872 203 V CB 1.208 32.891 31.823 -0.234 0.000 1.002 203 V HN 0.344 nan 8.190 nan 0.000 0.464 204 V N 5.236 124.960 119.914 -0.317 0.000 2.439 204 V HA 0.407 4.524 4.120 -0.006 0.000 0.282 204 V C -0.231 175.580 176.094 -0.472 0.000 1.039 204 V CA -0.639 61.483 62.300 -0.296 0.000 0.913 204 V CB 1.092 32.821 31.823 -0.157 0.000 0.983 204 V HN 0.904 nan 8.190 nan 0.000 0.460 205 H N 2.196 121.090 119.070 -0.293 0.000 2.479 205 H HA 0.735 5.288 4.556 -0.006 0.000 0.335 205 H C -0.450 174.587 175.328 -0.484 0.000 1.142 205 H CA -0.555 55.148 56.048 -0.574 0.000 1.234 205 H CB 2.020 31.163 29.762 -1.032 0.000 1.503 205 H HN 0.496 nan 8.280 nan 0.000 0.510 206 V N 4.270 123.934 119.914 -0.418 0.000 2.577 206 V HA 0.336 4.452 4.120 -0.006 0.000 0.303 206 V C -0.899 175.012 176.094 -0.305 0.000 1.042 206 V CA -0.732 61.352 62.300 -0.360 0.000 0.872 206 V CB 1.388 32.902 31.823 -0.516 0.000 0.998 206 V HN 0.746 nan 8.190 nan 0.000 0.423 207 M N 7.215 126.724 119.600 -0.152 0.000 2.146 207 M HA 0.503 4.979 4.480 -0.006 0.000 0.357 207 M C -0.983 175.304 176.300 -0.021 0.000 1.261 207 M CA -0.067 55.233 55.300 -0.001 0.000 1.106 207 M CB 1.140 33.798 32.600 0.097 0.000 1.612 207 M HN 0.467 nan 8.290 nan 0.000 0.470 208 L N 1.782 123.003 121.223 -0.004 0.000 2.354 208 L HA 0.438 4.775 4.340 -0.006 0.000 0.269 208 L C -0.389 176.494 176.870 0.023 0.000 1.005 208 L CA -0.962 53.881 54.840 0.005 0.000 0.819 208 L CB 1.980 44.050 42.059 0.018 0.000 1.311 208 L HN 0.521 nan 8.230 nan 0.000 0.423 209 D N 1.319 121.733 120.400 0.024 0.000 2.339 209 D HA 0.177 4.814 4.640 -0.006 0.000 0.241 209 D C 1.000 177.292 176.300 -0.013 0.000 1.183 209 D CA -0.104 53.900 54.000 0.007 0.000 0.859 209 D CB 1.903 42.708 40.800 0.009 0.000 1.067 209 D HN 0.662 nan 8.370 nan 0.000 0.484 210 G N 2.093 110.868 108.800 -0.042 0.000 2.679 210 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.212 210 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.212 210 G C 1.195 176.027 174.900 -0.113 0.000 1.137 210 G CA 0.736 45.766 45.100 -0.118 0.000 0.787 210 G HN 0.503 nan 8.290 nan 0.000 0.534 211 S N -0.887 114.777 115.700 -0.060 0.000 2.556 211 S HA 0.325 4.791 4.470 -0.006 0.000 0.216 211 S C 1.163 175.745 174.600 -0.030 0.000 0.970 211 S CA -0.601 57.572 58.200 -0.046 0.000 0.912 211 S CB 0.416 63.603 63.200 -0.023 0.000 0.790 211 S HN 0.284 nan 8.310 nan 0.000 0.504 212 R N 0.587 121.073 120.500 -0.024 0.000 2.668 212 R HA 0.382 4.719 4.340 -0.006 0.000 0.268 212 R C 1.291 177.582 176.300 -0.014 0.000 1.232 212 R CA 0.138 56.230 56.100 -0.015 0.000 1.166 212 R CB 0.074 30.370 30.300 -0.007 0.000 1.179 212 R HN 0.239 nan 8.270 nan 0.000 0.606 213 S N -0.051 115.642 115.700 -0.012 0.000 2.371 213 S HA 0.004 4.470 4.470 -0.006 0.000 0.221 213 S C -0.100 174.495 174.600 -0.007 0.000 1.036 213 S CA 1.126 59.320 58.200 -0.011 0.000 0.965 213 S CB 0.241 63.434 63.200 -0.012 0.000 0.845 213 S HN 0.295 nan 8.310 nan 0.000 0.475 214 K N 1.170 121.563 120.400 -0.011 0.000 2.389 214 K HA 0.427 4.743 4.320 -0.006 0.000 0.261 214 K C 0.329 176.940 176.600 0.017 0.000 1.014 214 K CA -0.126 56.158 56.287 -0.006 0.000 0.920 214 K CB 1.383 33.853 32.500 -0.050 0.000 1.149 214 K HN 0.162 nan 8.250 nan 0.000 0.444 215 I N 1.622 122.224 120.570 0.053 0.000 2.142 215 I HA -0.183 3.983 4.170 -0.006 0.000 0.240 215 I C 0.766 176.976 176.117 0.154 0.000 1.078 215 I CA 1.160 62.504 61.300 0.074 0.000 1.343 215 I CB 0.038 38.078 38.000 0.066 0.000 1.046 215 I HN 0.456 nan 8.210 nan 0.000 0.405 216 F N 2.203 122.172 119.950 0.033 0.000 2.405 216 F HA 0.333 4.856 4.527 -0.006 0.000 0.355 216 F C -0.320 175.509 175.800 0.050 0.000 1.121 216 F CA -1.376 56.664 58.000 0.067 0.000 1.112 216 F CB 0.435 39.479 39.000 0.073 0.000 1.126 216 F HN -0.110 nan 8.300 nan 0.000 0.481 217 D N 5.692 125.733 120.400 -0.599 0.000 2.441 217 D HA 0.206 4.843 4.640 -0.006 0.000 0.231 217 D C 0.506 176.260 176.300 -0.909 0.000 1.073 217 D CA -0.389 53.253 54.000 -0.597 0.000 0.850 217 D CB 1.296 41.936 40.800 -0.266 0.000 1.062 217 D HN 0.659 nan 8.370 nan 0.000 0.524 218 K N 1.766 121.600 120.400 -0.943 0.000 2.286 218 K HA -0.117 4.199 4.320 -0.006 0.000 0.203 218 K C 0.606 177.049 176.600 -0.261 0.000 1.045 218 K CA 1.035 56.966 56.287 -0.593 0.000 0.935 218 K CB 0.350 32.721 32.500 -0.215 0.000 0.737 218 K HN 0.338 nan 8.250 nan 0.000 0.460 219 D N 0.431 120.695 120.400 -0.226 0.000 2.367 219 D HA -0.001 4.635 4.640 -0.006 0.000 0.207 219 D C 0.720 176.941 176.300 -0.132 0.000 1.034 219 D CA 0.313 54.245 54.000 -0.114 0.000 0.861 219 D CB 0.234 40.991 40.800 -0.071 0.000 0.943 219 D HN 0.210 nan 8.370 nan 0.000 0.515 220 S N -0.504 115.093 115.700 -0.172 0.000 2.632 220 S HA 0.074 4.540 4.470 -0.006 0.000 0.254 220 S C 1.525 176.054 174.600 -0.119 0.000 1.291 220 S CA -0.101 58.007 58.200 -0.154 0.000 0.974 220 S CB 0.683 63.818 63.200 -0.108 0.000 1.016 220 S HN -0.063 nan 8.310 nan 0.000 0.579 221 T N 0.339 114.820 114.554 -0.121 0.000 2.851 221 T HA -0.008 4.338 4.350 -0.006 0.000 0.262 221 T C 1.330 175.995 174.700 -0.058 0.000 1.043 221 T CA 1.261 63.305 62.100 -0.093 0.000 1.140 221 T CB -0.618 68.175 68.868 -0.125 0.000 0.872 221 T HN 0.542 nan 8.240 nan 0.000 0.446 222 F N 2.406 122.256 119.950 -0.165 0.000 2.126 222 F HA -0.035 4.489 4.527 -0.006 0.000 0.299 222 F C 2.325 178.110 175.800 -0.024 0.000 1.096 222 F CA 1.457 59.391 58.000 -0.109 0.000 1.255 222 F CB -0.824 38.119 39.000 -0.096 0.000 0.997 222 F HN 0.170 nan 8.300 nan 0.000 0.479 223 G N -1.380 107.340 108.800 -0.133 0.000 2.443 223 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.219 223 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.219 223 G C 1.497 176.314 174.900 -0.139 0.000 1.131 223 G CA 0.954 45.940 45.100 -0.190 0.000 0.775 223 G HN 0.526 nan 8.290 nan 0.000 0.547 224 S N -1.452 114.218 115.700 -0.050 0.000 2.526 224 S HA 0.312 4.779 4.470 -0.006 0.000 0.220 224 S C 1.522 176.248 174.600 0.210 0.000 1.017 224 S CA 0.530 58.818 58.200 0.147 0.000 0.930 224 S CB 0.763 64.000 63.200 0.062 0.000 0.856 224 S HN 0.062 nan 8.310 nan 0.000 0.497 225 V N 1.591 121.531 119.914 0.043 0.000 3.134 225 V HA 0.164 4.280 4.120 -0.006 0.000 0.222 225 V C 2.369 178.437 176.094 -0.043 0.000 1.247 225 V CA 0.600 62.922 62.300 0.037 0.000 1.281 225 V CB -0.356 31.477 31.823 0.016 0.000 1.169 225 V HN 0.277 nan 8.190 nan 0.000 0.512 226 E N 0.553 120.672 120.200 -0.134 0.000 2.047 226 E HA -0.169 4.178 4.350 -0.006 0.000 0.191 226 E C 2.227 178.661 176.600 -0.278 0.000 0.987 226 E CA 1.425 57.749 56.400 -0.127 0.000 0.799 226 E CB -0.453 29.235 29.700 -0.020 0.000 0.752 226 E HN 0.339 nan 8.360 nan 0.000 0.449 227 V N 1.895 121.425 119.914 -0.639 0.000 2.568 227 V HA -0.203 3.914 4.120 -0.006 0.000 0.253 227 V C 1.783 177.578 176.094 -0.497 0.000 1.072 227 V CA 1.656 63.505 62.300 -0.751 0.000 1.084 227 V CB -0.543 30.618 31.823 -1.104 0.000 0.676 227 V HN 0.297 nan 8.190 nan 0.000 0.469 228 H N -0.958 118.006 119.070 -0.177 0.000 2.553 228 H HA 0.214 4.766 4.556 -0.006 0.000 0.265 228 H C 1.378 176.656 175.328 -0.082 0.000 0.964 228 H CA 0.417 56.399 56.048 -0.110 0.000 1.156 228 H CB 0.208 29.918 29.762 -0.087 0.000 1.411 228 H HN 0.447 nan 8.280 nan 0.000 0.558 229 N N 0.624 119.319 118.700 -0.008 0.000 2.205 229 N HA 0.076 4.812 4.740 -0.006 0.000 0.201 229 N C 0.057 175.545 175.510 -0.038 0.000 1.128 229 N CA 0.004 53.047 53.050 -0.011 0.000 0.867 229 N CB 1.156 39.641 38.487 -0.004 0.000 0.996 229 N HN 0.217 nan 8.380 nan 0.000 0.503 230 L N 2.073 123.260 121.223 -0.060 0.000 2.433 230 L HA 0.129 4.465 4.340 -0.006 0.000 0.275 230 L C 0.387 177.229 176.870 -0.046 0.000 1.128 230 L CA 0.085 54.887 54.840 -0.063 0.000 0.875 230 L CB 0.195 42.210 42.059 -0.074 0.000 1.171 230 L HN -0.138 nan 8.230 nan 0.000 0.463 231 Q N 5.335 125.109 119.800 -0.043 0.000 2.294 231 Q HA 0.168 4.505 4.340 -0.006 0.000 0.257 231 Q C -1.608 174.374 176.000 -0.031 0.000 0.955 231 Q CA -1.849 53.935 55.803 -0.032 0.000 0.936 231 Q CB 1.254 29.974 28.738 -0.030 0.000 1.188 231 Q HN 0.356 nan 8.270 nan 0.000 0.420 232 P HA -0.223 nan 4.420 nan 0.000 0.218 232 P C 0.086 177.373 177.300 -0.021 0.000 1.146 232 P CA 1.340 64.427 63.100 -0.022 0.000 0.813 232 P CB 0.323 32.013 31.700 -0.017 0.000 0.778 233 E N -1.043 119.145 120.200 -0.020 0.000 2.482 233 E HA -0.056 4.291 4.350 -0.006 0.000 0.196 233 E C 1.371 177.959 176.600 -0.020 0.000 1.047 233 E CA 0.851 57.241 56.400 -0.018 0.000 0.869 233 E CB -0.236 29.455 29.700 -0.015 0.000 0.836 233 E HN 0.347 nan 8.360 nan 0.000 0.520 234 K N -0.655 119.729 120.400 -0.027 0.000 2.493 234 K HA 0.209 4.525 4.320 -0.006 0.000 0.201 234 K C -0.200 176.377 176.600 -0.037 0.000 1.355 234 K CA 0.010 56.278 56.287 -0.031 0.000 0.953 234 K CB 1.243 33.721 32.500 -0.037 0.000 1.316 234 K HN -0.158 nan 8.250 nan 0.000 0.522 235 V N 4.376 124.265 119.914 -0.043 0.000 2.406 235 V HA 0.044 4.161 4.120 -0.006 0.000 0.272 235 V C 0.943 177.012 176.094 -0.042 0.000 1.043 235 V CA -0.173 62.096 62.300 -0.052 0.000 0.915 235 V CB 1.150 32.937 31.823 -0.060 0.000 0.988 235 V HN 0.328 nan 8.190 nan 0.000 0.466 236 Q N 3.008 122.783 119.800 -0.043 0.000 2.376 236 Q HA 0.163 4.499 4.340 -0.006 0.000 0.206 236 Q C 0.183 176.160 176.000 -0.038 0.000 0.921 236 Q CA 0.481 56.264 55.803 -0.033 0.000 0.911 236 Q CB 0.551 29.273 28.738 -0.025 0.000 1.032 236 Q HN 0.613 nan 8.270 nan 0.000 0.510 237 T N 1.097 115.613 114.554 -0.063 0.000 2.993 237 T HA 0.462 4.808 4.350 -0.006 0.000 0.312 237 T C -1.875 172.757 174.700 -0.115 0.000 1.115 237 T CA -0.692 61.361 62.100 -0.078 0.000 1.027 237 T CB 2.018 70.826 68.868 -0.101 0.000 1.116 237 T HN 0.187 nan 8.240 nan 0.000 0.464 238 L N 2.880 124.063 121.223 -0.067 0.000 2.296 238 L HA 0.667 5.004 4.340 -0.006 0.000 0.286 238 L C -0.209 176.541 176.870 -0.200 0.000 1.023 238 L CA -0.214 54.576 54.840 -0.084 0.000 0.812 238 L CB 1.136 43.244 42.059 0.082 0.000 1.223 238 L HN 0.699 nan 8.230 nan 0.000 0.421 239 E N 4.187 124.195 120.200 -0.321 0.000 2.165 239 E HA 0.702 5.048 4.350 -0.006 0.000 0.266 239 E C -1.315 175.076 176.600 -0.348 0.000 0.889 239 E CA -0.867 55.316 56.400 -0.363 0.000 0.756 239 E CB 1.555 31.108 29.700 -0.245 0.000 1.131 239 E HN 0.807 nan 8.360 nan 0.000 0.411 240 A N 4.488 127.123 122.820 -0.308 0.000 2.309 240 A HA 0.430 4.747 4.320 -0.006 0.000 0.298 240 A C -1.341 176.260 177.584 0.029 0.000 1.165 240 A CA -0.573 51.373 52.037 -0.151 0.000 0.821 240 A CB 0.442 19.446 19.000 0.007 0.000 1.102 240 A HN 0.604 nan 8.150 nan 0.000 0.500 241 W N 2.862 124.086 121.300 -0.127 0.000 2.299 241 W HA 0.442 5.098 4.660 -0.007 0.000 0.319 241 W C -0.773 175.651 176.519 -0.159 0.000 1.008 241 W CA -1.162 56.073 57.345 -0.183 0.000 1.384 241 W CB 1.033 30.346 29.460 -0.246 0.000 1.220 241 W HN 0.346 nan 8.180 nan 0.000 0.402 242 V N 6.555 126.509 119.914 0.066 0.000 2.370 242 V HA 0.070 4.186 4.120 -0.006 0.000 0.257 242 V C 0.662 176.777 176.094 0.036 0.000 1.064 242 V CA -0.550 61.771 62.300 0.035 0.000 0.975 242 V CB -0.222 31.617 31.823 0.027 0.000 1.067 242 V HN 0.115 nan 8.190 nan 0.000 0.485 243 I N 4.854 125.434 120.570 0.016 0.000 2.578 243 I HA 0.074 4.240 4.170 -0.006 0.000 0.286 243 I C 1.103 177.276 176.117 0.093 0.000 1.126 243 I CA 0.417 61.723 61.300 0.009 0.000 1.380 243 I CB -0.509 37.488 38.000 -0.005 0.000 1.408 243 I HN 0.619 nan 8.210 nan 0.000 0.532 244 H N 5.556 124.555 119.070 -0.118 0.000 2.970 244 H HA 0.129 4.682 4.556 -0.006 0.000 0.226 244 H C 1.321 176.635 175.328 -0.024 0.000 1.909 244 H CA -0.220 55.793 56.048 -0.059 0.000 1.388 244 H CB 0.123 29.861 29.762 -0.040 0.000 1.773 244 H HN 0.847 nan 8.280 nan 0.000 0.559 245 G N 1.218 110.062 108.800 0.073 0.000 3.210 245 G HA2 0.066 4.023 3.960 -0.006 0.000 0.220 245 G HA3 0.066 4.023 3.960 -0.006 0.000 0.220 245 G C 0.949 175.873 174.900 0.040 0.000 1.200 245 G CA 0.240 45.369 45.100 0.049 0.000 0.834 245 G HN 0.537 nan 8.290 nan 0.000 0.524 246 G N -0.205 108.624 108.800 0.047 0.000 3.434 246 G HA2 0.428 4.384 3.960 -0.006 0.000 0.197 246 G HA3 0.428 4.384 3.960 -0.006 0.000 0.197 246 G C 0.198 175.124 174.900 0.044 0.000 1.559 246 G CA -0.726 44.393 45.100 0.032 0.000 0.852 246 G HN 0.224 nan 8.290 nan 0.000 0.682 247 R N 0.740 121.265 120.500 0.042 0.000 2.549 247 R HA 0.277 4.613 4.340 -0.006 0.000 0.267 247 R C -0.514 175.827 176.300 0.069 0.000 1.045 247 R CA -0.415 55.712 56.100 0.045 0.000 1.115 247 R CB 0.903 31.222 30.300 0.032 0.000 1.121 247 R HN 0.515 nan 8.270 nan 0.000 0.543 248 E N 1.496 121.735 120.200 0.064 0.000 2.752 248 E HA -0.174 4.172 4.350 -0.006 0.000 0.241 248 E C 0.068 176.731 176.600 0.104 0.000 1.016 248 E CA 0.431 56.880 56.400 0.082 0.000 0.952 248 E CB 0.274 30.006 29.700 0.052 0.000 0.921 248 E HN 0.422 nan 8.360 nan 0.000 0.515 249 D N 1.539 122.048 120.400 0.182 0.000 2.928 249 D HA -0.080 4.557 4.640 -0.006 0.000 0.265 249 D C 0.894 177.347 176.300 0.254 0.000 1.542 249 D CA 1.396 55.518 54.000 0.204 0.000 1.133 249 D CB 0.010 40.932 40.800 0.204 0.000 1.057 249 D HN 0.390 nan 8.370 nan 0.000 0.331 250 S N -0.639 115.343 115.700 0.471 0.000 3.084 250 S HA -0.248 4.218 4.470 -0.006 0.000 0.277 250 S C 0.120 174.902 174.600 0.303 0.000 1.295 250 S CA 0.943 59.342 58.200 0.332 0.000 1.170 250 S CB -2.083 61.123 63.200 0.010 0.000 1.412 250 S HN 0.427 nan 8.310 nan 0.000 0.669 251 R N 1.785 122.471 120.500 0.310 0.000 2.594 251 R HA 0.398 4.734 4.340 -0.006 0.000 0.272 251 R C -0.028 176.481 176.300 0.347 0.000 1.074 251 R CA 0.188 56.431 56.100 0.238 0.000 1.105 251 R CB 0.232 30.607 30.300 0.125 0.000 1.008 251 R HN 0.386 nan 8.270 nan 0.000 0.472 252 D N 3.243 123.787 120.400 0.241 0.000 2.367 252 D HA -0.028 4.609 4.640 -0.006 0.000 0.255 252 D C 0.570 176.947 176.300 0.128 0.000 1.300 252 D CA 0.267 54.393 54.000 0.210 0.000 0.959 252 D CB 0.414 41.305 40.800 0.152 0.000 1.064 252 D HN 0.445 nan 8.370 nan 0.000 0.509 253 L N 2.666 123.954 121.223 0.108 0.000 2.552 253 L HA -0.059 4.277 4.340 -0.006 0.000 0.227 253 L C 1.990 178.886 176.870 0.043 0.000 1.146 253 L CA 0.037 54.888 54.840 0.018 0.000 0.858 253 L CB -0.033 41.953 42.059 -0.121 0.000 0.969 253 L HN 0.509 nan 8.230 nan 0.000 0.451 254 c N -0.143 118.497 118.600 0.067 0.000 2.472 254 c HA -0.067 4.500 4.570 -0.006 0.000 0.278 254 c C 2.363 176.508 174.090 0.092 0.000 1.447 254 c CA 0.182 56.562 56.329 0.085 0.000 1.773 254 c CB -0.594 41.959 42.510 0.071 0.000 1.793 254 c HN 0.537 nan 8.230 nan 0.000 0.544 255 Q N 0.692 120.537 119.800 0.074 0.000 2.403 255 Q HA 0.086 4.422 4.340 -0.006 0.000 0.203 255 Q C 0.215 176.247 176.000 0.053 0.000 0.932 255 Q CA 0.347 56.189 55.803 0.064 0.000 0.945 255 Q CB -0.469 28.304 28.738 0.059 0.000 1.045 255 Q HN 0.702 nan 8.270 nan 0.000 0.511 256 D N 1.390 121.822 120.400 0.052 0.000 2.472 256 D HA -0.031 4.605 4.640 -0.006 0.000 0.237 256 D C -1.449 174.881 176.300 0.050 0.000 1.141 256 D CA -1.285 52.742 54.000 0.044 0.000 0.875 256 D CB 1.181 42.006 40.800 0.042 0.000 1.192 256 D HN -0.149 nan 8.370 nan 0.000 0.450 257 P HA -0.186 nan 4.420 nan 0.000 0.216 257 P C 1.264 178.602 177.300 0.064 0.000 1.153 257 P CA 1.904 65.030 63.100 0.044 0.000 0.858 257 P CB -0.300 31.422 31.700 0.036 0.000 0.789 258 T N -3.285 111.324 114.554 0.093 0.000 2.867 258 T HA -0.092 4.255 4.350 -0.006 0.000 0.268 258 T C 1.814 176.616 174.700 0.169 0.000 1.057 258 T CA 0.871 63.078 62.100 0.179 0.000 1.136 258 T CB -0.883 68.114 68.868 0.215 0.000 0.874 258 T HN -0.119 nan 8.240 nan 0.000 0.466 259 I N 1.046 121.675 120.570 0.098 0.000 2.353 259 I HA 0.026 4.192 4.170 -0.006 0.000 0.248 259 I C 2.502 178.583 176.117 -0.061 0.000 1.119 259 I CA 1.035 62.364 61.300 0.048 0.000 1.417 259 I CB -0.745 37.325 38.000 0.116 0.000 1.078 259 I HN 0.211 nan 8.210 nan 0.000 0.421 260 K N 0.696 121.090 120.400 -0.011 0.000 2.147 260 K HA -0.193 4.123 4.320 -0.006 0.000 0.205 260 K C 1.860 178.393 176.600 -0.111 0.000 1.049 260 K CA 0.902 57.161 56.287 -0.046 0.000 0.936 260 K CB -0.278 32.223 32.500 0.002 0.000 0.722 260 K HN 0.468 nan 8.250 nan 0.000 0.446 261 E N 0.858 121.022 120.200 -0.059 0.000 2.072 261 E HA -0.177 4.170 4.350 -0.006 0.000 0.191 261 E C 1.996 178.464 176.600 -0.220 0.000 0.985 261 E CA 0.753 57.125 56.400 -0.047 0.000 0.801 261 E CB -0.026 29.736 29.700 0.103 0.000 0.750 261 E HN 0.116 nan 8.360 nan 0.000 0.452 262 L N 1.763 122.706 121.223 -0.466 0.000 2.083 262 L HA -0.142 4.194 4.340 -0.006 0.000 0.209 262 L C 2.284 178.597 176.870 -0.927 0.000 1.083 262 L CA 2.057 56.335 54.840 -0.935 0.000 0.752 262 L CB -0.499 40.754 42.059 -1.342 0.000 0.899 262 L HN 0.193 nan 8.230 nan 0.000 0.433 263 E N -0.373 119.192 120.200 -1.058 0.000 2.153 263 E HA -0.230 4.116 4.350 -0.006 0.000 0.194 263 E C 2.029 178.342 176.600 -0.478 0.000 0.988 263 E CA 1.388 57.095 56.400 -1.154 0.000 0.811 263 E CB -0.091 29.178 29.700 -0.720 0.000 0.746 263 E HN 0.774 nan 8.360 nan 0.000 0.466 264 S N 0.345 115.852 115.700 -0.321 0.000 2.406 264 S HA -0.086 4.381 4.470 -0.006 0.000 0.228 264 S C 2.131 176.641 174.600 -0.151 0.000 1.020 264 S CA 0.756 58.855 58.200 -0.167 0.000 0.965 264 S CB -0.491 62.648 63.200 -0.101 0.000 0.798 264 S HN 0.310 nan 8.310 nan 0.000 0.488 265 I N 2.286 122.735 120.570 -0.202 0.000 2.163 265 I HA -0.109 4.058 4.170 -0.006 0.000 0.240 265 I C 2.630 178.661 176.117 -0.142 0.000 1.081 265 I CA 1.729 62.942 61.300 -0.145 0.000 1.353 265 I CB -0.529 37.370 38.000 -0.168 0.000 1.054 265 I HN 0.409 nan 8.210 nan 0.000 0.407 266 I N -2.244 118.202 120.570 -0.207 0.000 2.617 266 I HA -0.075 4.091 4.170 -0.006 0.000 0.256 266 I C 2.470 178.550 176.117 -0.062 0.000 1.167 266 I CA 0.987 62.216 61.300 -0.118 0.000 1.469 266 I CB -0.373 37.578 38.000 -0.082 0.000 1.098 266 I HN -0.046 nan 8.210 nan 0.000 0.436 267 S N 1.472 117.128 115.700 -0.074 0.000 2.370 267 S HA -0.163 4.303 4.470 -0.006 0.000 0.226 267 S C 1.982 176.564 174.600 -0.030 0.000 1.033 267 S CA 1.661 59.841 58.200 -0.032 0.000 1.011 267 S CB -0.266 62.914 63.200 -0.034 0.000 0.852 267 S HN 0.494 nan 8.310 nan 0.000 0.457 268 K N 0.590 120.965 120.400 -0.042 0.000 2.147 268 K HA 0.010 4.327 4.320 -0.006 0.000 0.205 268 K C 1.966 178.554 176.600 -0.020 0.000 1.049 268 K CA 0.833 57.103 56.287 -0.027 0.000 0.936 268 K CB -0.088 32.396 32.500 -0.026 0.000 0.722 268 K HN 0.230 nan 8.250 nan 0.000 0.446 269 R N 0.631 121.117 120.500 -0.025 0.000 2.323 269 R HA 0.021 4.358 4.340 -0.006 0.000 0.198 269 R C -0.013 176.277 176.300 -0.016 0.000 0.988 269 R CA 0.164 56.253 56.100 -0.019 0.000 1.041 269 R CB -0.144 30.141 30.300 -0.025 0.000 0.926 269 R HN 0.191 nan 8.270 nan 0.000 0.476 270 N N 0.103 118.795 118.700 -0.014 0.000 2.861 270 N HA -0.135 4.602 4.740 -0.006 0.000 0.247 270 N C -1.189 174.317 175.510 -0.007 0.000 1.117 270 N CA 0.785 53.830 53.050 -0.009 0.000 0.703 270 N CB -1.215 37.267 38.487 -0.009 0.000 1.052 270 N HN 0.225 nan 8.380 nan 0.000 0.555 271 I N 0.740 121.307 120.570 -0.004 0.000 2.509 271 I HA 0.181 4.348 4.170 -0.006 0.000 0.293 271 I C 0.573 176.707 176.117 0.028 0.000 1.020 271 I CA -0.690 60.611 61.300 0.002 0.000 1.088 271 I CB 1.798 39.794 38.000 -0.006 0.000 1.267 271 I HN -0.077 nan 8.210 nan 0.000 0.430 272 Q N 4.338 124.152 119.800 0.022 0.000 2.244 272 Q HA 0.133 4.470 4.340 -0.006 0.000 0.278 272 Q C -1.038 175.006 176.000 0.074 0.000 1.093 272 Q CA 0.281 56.106 55.803 0.036 0.000 0.916 272 Q CB 0.609 29.347 28.738 0.000 0.000 1.159 272 Q HN 0.335 nan 8.270 nan 0.000 0.384 273 F N 2.021 121.939 119.950 -0.053 0.000 2.404 273 F HA 0.437 4.961 4.527 -0.005 0.000 0.339 273 F C -0.183 175.594 175.800 -0.039 0.000 1.105 273 F CA -0.370 57.594 58.000 -0.060 0.000 1.087 273 F CB 1.503 40.462 39.000 -0.067 0.000 1.143 273 F HN 0.372 nan 8.300 nan 0.000 0.491 274 S N 5.189 120.373 115.700 -0.860 0.000 2.569 274 S HA 0.751 5.217 4.470 -0.006 0.000 0.280 274 S C -1.628 172.475 174.600 -0.828 0.000 1.111 274 S CA -0.519 57.323 58.200 -0.597 0.000 0.887 274 S CB 1.219 64.250 63.200 -0.282 0.000 1.095 274 S HN 0.971 nan 8.310 nan 0.000 0.476 275 c N 3.451 121.789 118.600 -0.436 0.000 2.783 275 c HA 0.805 5.371 4.570 -0.006 0.000 0.312 275 c C -1.666 172.381 174.090 -0.072 0.000 1.182 275 c CA -0.450 55.721 56.329 -0.264 0.000 1.432 275 c CB 0.816 43.228 42.510 -0.163 0.000 1.933 275 c HN 1.029 nan 8.230 nan 0.000 0.473 276 K N 3.832 124.236 120.400 0.006 0.000 2.507 276 K HA 0.432 4.748 4.320 -0.006 0.000 0.251 276 K C -0.853 175.679 176.600 -0.113 0.000 0.943 276 K CA -0.394 55.879 56.287 -0.024 0.000 0.794 276 K CB 1.311 33.816 32.500 0.008 0.000 1.188 276 K HN 0.687 nan 8.250 nan 0.000 0.428 277 N N 3.093 121.653 118.700 -0.232 0.000 2.497 277 N HA 0.167 4.903 4.740 -0.006 0.000 0.271 277 N C -0.439 174.674 175.510 -0.661 0.000 1.142 277 N CA 0.148 52.902 53.050 -0.494 0.000 0.965 277 N CB 0.841 38.729 38.487 -0.998 0.000 1.077 277 N HN 0.439 nan 8.380 nan 0.000 0.462 278 I N 3.790 124.008 120.570 -0.587 0.000 2.276 278 I HA 0.063 4.230 4.170 -0.006 0.000 0.290 278 I C 0.540 176.307 176.117 -0.583 0.000 1.109 278 I CA -0.426 60.513 61.300 -0.602 0.000 1.229 278 I CB 0.049 37.632 38.000 -0.695 0.000 1.452 278 I HN 0.496 nan 8.210 nan 0.000 0.497 279 Y N 4.075 124.097 120.300 -0.464 0.000 2.293 279 Y HA 0.017 4.563 4.550 -0.006 0.000 0.291 279 Y C 1.319 177.092 175.900 -0.212 0.000 1.137 279 Y CA 0.885 58.682 58.100 -0.505 0.000 1.202 279 Y CB 0.011 38.255 38.460 -0.361 0.000 0.990 279 Y HN 0.354 nan 8.280 nan 0.000 0.537 280 R N -0.065 120.436 120.500 0.002 0.000 2.639 280 R HA 0.192 4.528 4.340 -0.006 0.000 0.273 280 R C -2.377 173.964 176.300 0.068 0.000 1.732 280 R CA -1.355 54.772 56.100 0.045 0.000 1.586 280 R CB 0.733 31.066 30.300 0.055 0.000 1.263 280 R HN 0.015 nan 8.270 nan 0.000 0.615 281 P HA -0.194 nan 4.420 nan 0.000 0.219 281 P C 0.593 178.006 177.300 0.189 0.000 1.146 281 P CA 1.288 64.469 63.100 0.135 0.000 0.808 281 P CB 0.296 32.046 31.700 0.084 0.000 0.779 282 D N 0.029 120.495 120.400 0.110 0.000 2.091 282 D HA -0.152 4.485 4.640 -0.006 0.000 0.199 282 D C 1.582 177.921 176.300 0.065 0.000 0.980 282 D CA 1.289 55.335 54.000 0.077 0.000 0.831 282 D CB -1.040 39.789 40.800 0.048 0.000 0.987 282 D HN 0.027 nan 8.370 nan 0.000 0.460 283 K N -0.019 120.421 120.400 0.066 0.000 2.152 283 K HA -0.114 4.203 4.320 -0.006 0.000 0.206 283 K C 2.062 178.710 176.600 0.079 0.000 1.048 283 K CA 0.444 56.762 56.287 0.052 0.000 0.933 283 K CB -0.776 31.751 32.500 0.046 0.000 0.721 283 K HN 0.247 nan 8.250 nan 0.000 0.447 284 F N 1.913 121.844 119.950 -0.031 0.000 2.069 284 F HA -0.183 4.342 4.527 -0.004 0.000 0.298 284 F C 2.003 177.790 175.800 -0.021 0.000 1.113 284 F CA 1.305 59.277 58.000 -0.047 0.000 1.214 284 F CB -0.493 38.464 39.000 -0.071 0.000 0.978 284 F HN -0.102 nan 8.300 nan 0.000 0.474 285 L N 0.197 121.344 121.223 -0.127 0.000 2.275 285 L HA -0.202 4.134 4.340 -0.006 0.000 0.215 285 L C 2.542 179.298 176.870 -0.191 0.000 1.119 285 L CA 1.458 56.157 54.840 -0.235 0.000 0.790 285 L CB -0.600 41.433 42.059 -0.042 0.000 0.919 285 L HN 0.422 nan 8.230 nan 0.000 0.443 286 Q N -1.054 118.679 119.800 -0.112 0.000 2.046 286 Q HA -0.194 4.142 4.340 -0.006 0.000 0.200 286 Q C 2.279 178.207 176.000 -0.121 0.000 0.975 286 Q CA 2.169 57.918 55.803 -0.090 0.000 0.836 286 Q CB -0.871 27.840 28.738 -0.045 0.000 0.896 286 Q HN 0.346 nan 8.270 nan 0.000 0.428 287 c N 0.166 118.686 118.600 -0.133 0.000 2.413 287 c HA -0.048 4.518 4.570 -0.006 0.000 0.277 287 c C 2.642 176.608 174.090 -0.207 0.000 1.265 287 c CA 0.709 56.956 56.329 -0.138 0.000 1.752 287 c CB -0.803 41.648 42.510 -0.097 0.000 1.998 287 c HN 0.523 nan 8.230 nan 0.000 0.489 288 V N 0.935 120.647 119.914 -0.335 0.000 2.515 288 V HA -0.183 3.933 4.120 -0.006 0.000 0.250 288 V C 2.205 178.135 176.094 -0.274 0.000 1.058 288 V CA 1.771 63.844 62.300 -0.378 0.000 1.064 288 V CB -0.528 30.944 31.823 -0.584 0.000 0.675 288 V HN 0.625 nan 8.190 nan 0.000 0.461 289 K N -0.109 120.163 120.400 -0.214 0.000 2.361 289 K HA 0.135 4.452 4.320 -0.006 0.000 0.196 289 K C 0.437 176.966 176.600 -0.119 0.000 1.039 289 K CA 0.341 56.532 56.287 -0.159 0.000 1.001 289 K CB 0.204 32.627 32.500 -0.128 0.000 0.795 289 K HN 0.355 nan 8.250 nan 0.000 0.495 290 N N 1.443 120.076 118.700 -0.112 0.000 2.722 290 N HA 0.185 4.922 4.740 -0.006 0.000 0.242 290 N C -2.969 172.495 175.510 -0.076 0.000 1.398 290 N CA -0.875 52.126 53.050 -0.082 0.000 0.755 290 N CB 2.060 40.508 38.487 -0.065 0.000 1.268 290 N HN -0.058 nan 8.380 nan 0.000 0.522 291 P HA 0.248 nan 4.420 nan 0.000 0.279 291 P C 0.780 178.054 177.300 -0.043 0.000 1.276 291 P CA 0.054 63.116 63.100 -0.064 0.000 0.801 291 P CB 1.281 32.941 31.700 -0.067 0.000 1.127 292 E N -1.743 118.438 120.200 -0.032 0.000 5.142 292 E HA -0.275 4.071 4.350 -0.006 0.000 0.169 292 E C -0.018 176.568 176.600 -0.023 0.000 1.322 292 E CA 1.901 58.287 56.400 -0.023 0.000 2.174 292 E CB -1.731 27.957 29.700 -0.020 0.000 1.883 292 E HN 0.635 nan 8.360 nan 0.000 0.358 293 D N 0.764 121.146 120.400 -0.029 0.000 2.382 293 D HA 0.349 4.985 4.640 -0.006 0.000 0.259 293 D C 0.073 176.357 176.300 -0.027 0.000 1.224 293 D CA 1.193 55.176 54.000 -0.028 0.000 0.894 293 D CB 0.388 41.169 40.800 -0.032 0.000 1.127 293 D HN 0.307 nan 8.370 nan 0.000 0.487 294 S N 1.158 116.846 115.700 -0.020 0.000 4.091 294 S HA -0.106 4.361 4.470 -0.006 0.000 0.633 294 S C -0.803 173.789 174.600 -0.013 0.000 1.645 294 S CA -0.194 57.996 58.200 -0.017 0.000 2.486 294 S CB -1.069 62.119 63.200 -0.019 0.000 0.309 294 S HN 0.649 nan 8.310 nan 0.000 1.137 295 S N 0.331 116.025 115.700 -0.011 0.000 2.516 295 S HA 0.758 5.224 4.470 -0.006 0.000 0.268 295 S C -0.364 174.234 174.600 -0.005 0.000 1.251 295 S CA -0.581 57.615 58.200 -0.008 0.000 1.153 295 S CB 0.439 63.635 63.200 -0.007 0.000 1.009 295 S HN 0.838 nan 8.310 nan 0.000 0.479 296 c N 0.000 118.596 118.600 -0.006 0.000 2.653 296 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 296 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 296 c CB 0.000 42.497 42.510 -0.022 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568