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 2bys_1_H DATA FIRST_RESID 1 DATA SEQUENCE HSQANLMRLK SDLFNRXXXY PGPTKDDPLT VTLGFTLQDI VKADSSTNEV DATA SEQUENCE DLVYYEQQRW KLNSLMWDPN EYGNITDFRT SAADIWTPDI TAYSSTRPVQ DATA SEQUENCE VLSPQIAVVT HDGSVMFIPA QRLSFMcDPT GVDSEEGATc AVKFGSWVYS DATA SEQUENCE GFEIDLKTDT DQVDLSSYYA SSKYEILSAT QTRQVQHYSC CPEPYIDVNL DATA SEQUENCE VVKFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.323 175.328 -0.008 0.000 0.993 1 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 1 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 2 S N 1.066 116.703 115.700 -0.104 0.000 2.400 2 S HA -0.209 4.262 4.470 0.001 0.000 0.232 2 S C 1.993 176.578 174.600 -0.025 0.000 1.025 2 S CA 1.810 59.932 58.200 -0.130 0.000 0.993 2 S CB -0.108 63.016 63.200 -0.127 0.000 0.808 2 S HN 0.572 nan 8.310 nan 0.000 0.478 3 Q N 1.253 121.074 119.800 0.035 0.000 2.096 3 Q HA 0.078 4.419 4.340 0.001 0.000 0.197 3 Q C 2.360 178.355 176.000 -0.009 0.000 0.964 3 Q CA 0.962 56.770 55.803 0.009 0.000 0.838 3 Q CB -0.479 28.275 28.738 0.027 0.000 0.906 3 Q HN 0.638 nan 8.270 nan 0.000 0.444 4 A N 1.720 124.553 122.820 0.022 0.000 1.865 4 A HA -0.240 4.080 4.320 0.001 0.000 0.217 4 A C 1.800 179.376 177.584 -0.013 0.000 1.191 4 A CA 1.833 53.875 52.037 0.008 0.000 0.623 4 A CB -0.798 18.223 19.000 0.035 0.000 0.826 4 A HN 0.474 nan 8.150 nan 0.000 0.444 5 N N -0.487 118.210 118.700 -0.005 0.000 2.223 5 N HA -0.111 4.629 4.740 0.001 0.000 0.185 5 N C 1.531 177.000 175.510 -0.068 0.000 1.016 5 N CA 1.371 54.426 53.050 0.008 0.000 0.863 5 N CB -0.403 38.095 38.487 0.018 0.000 0.983 5 N HN 0.434 nan 8.380 nan 0.000 0.429 6 L N 0.883 122.028 121.223 -0.131 0.000 2.095 6 L HA 0.125 4.466 4.340 0.001 0.000 0.204 6 L C 2.105 178.783 176.870 -0.320 0.000 1.080 6 L CA 1.193 55.874 54.840 -0.264 0.000 0.759 6 L CB -0.398 41.549 42.059 -0.188 0.000 0.914 6 L HN 0.029 nan 8.230 nan 0.000 0.439 7 M N -1.264 118.223 119.600 -0.189 0.000 2.229 7 M HA -0.167 4.314 4.480 0.001 0.000 0.264 7 M C 2.382 178.580 176.300 -0.170 0.000 1.063 7 M CA 1.350 56.552 55.300 -0.164 0.000 1.114 7 M CB -0.390 32.159 32.600 -0.085 0.000 1.387 7 M HN 0.196 nan 8.290 nan 0.000 0.420 8 R N 0.533 120.956 120.500 -0.128 0.000 2.090 8 R HA -0.120 4.221 4.340 0.001 0.000 0.228 8 R C 2.163 178.373 176.300 -0.150 0.000 1.110 8 R CA 1.031 57.089 56.100 -0.070 0.000 0.973 8 R CB -0.207 30.112 30.300 0.031 0.000 0.869 8 R HN 0.248 nan 8.270 nan 0.000 0.440 9 L N 1.541 122.537 121.223 -0.378 0.000 2.017 9 L HA -0.154 4.186 4.340 0.001 0.000 0.208 9 L C 1.748 178.092 176.870 -0.876 0.000 1.073 9 L CA 1.900 56.199 54.840 -0.902 0.000 0.745 9 L CB -0.324 40.958 42.059 -1.294 0.000 0.894 9 L HN -0.023 nan 8.230 nan 0.000 0.432 10 K N -0.435 119.444 120.400 -0.869 0.000 2.026 10 K HA -0.128 4.193 4.320 0.001 0.000 0.208 10 K C 2.148 178.373 176.600 -0.626 0.000 1.048 10 K CA 1.735 57.414 56.287 -1.013 0.000 0.929 10 K CB -0.400 31.700 32.500 -0.667 0.000 0.713 10 K HN 0.576 nan 8.250 nan 0.000 0.439 11 S N 1.615 117.146 115.700 -0.281 0.000 2.370 11 S HA -0.212 4.259 4.470 0.001 0.000 0.226 11 S C 1.551 176.087 174.600 -0.107 0.000 1.033 11 S CA 1.688 59.829 58.200 -0.099 0.000 1.011 11 S CB -0.441 62.725 63.200 -0.058 0.000 0.852 11 S HN 0.165 nan 8.310 nan 0.000 0.457 12 D N 1.636 121.934 120.400 -0.171 0.000 2.117 12 D HA 0.052 4.693 4.640 0.001 0.000 0.197 12 D C 1.956 178.181 176.300 -0.126 0.000 0.987 12 D CA 0.930 54.869 54.000 -0.101 0.000 0.829 12 D CB -0.341 40.437 40.800 -0.037 0.000 0.961 12 D HN 0.378 nan 8.370 nan 0.000 0.460 13 L N -0.838 120.200 121.223 -0.308 0.000 2.095 13 L HA -0.019 4.322 4.340 0.001 0.000 0.204 13 L C 2.291 179.133 176.870 -0.045 0.000 1.080 13 L CA 0.635 55.330 54.840 -0.241 0.000 0.759 13 L CB -0.258 41.537 42.059 -0.440 0.000 0.914 13 L HN 0.027 nan 8.230 nan 0.000 0.439 14 F N 0.059 120.010 119.950 0.001 0.000 2.118 14 F HA -0.076 4.452 4.527 0.001 0.000 0.293 14 F C 1.447 177.268 175.800 0.035 0.000 1.102 14 F CA 0.584 58.602 58.000 0.031 0.000 1.247 14 F CB -0.117 38.890 39.000 0.011 0.000 1.017 14 F HN 0.062 nan 8.300 nan 0.000 0.475 15 N N 0.252 119.076 118.700 0.206 0.000 2.484 15 N HA 0.085 4.826 4.740 0.001 0.000 0.245 15 N C -0.238 175.328 175.510 0.093 0.000 1.184 15 N CA -0.047 53.078 53.050 0.126 0.000 0.884 15 N CB 0.204 38.745 38.487 0.090 0.000 1.182 15 N HN -0.008 nan 8.380 nan 0.000 0.493 21 P HA 0.390 nan 4.420 nan 0.000 0.243 21 P C 0.423 177.370 177.300 -0.589 0.000 1.672 21 P CA 0.954 63.852 63.100 -0.336 0.000 1.000 21 P CB 0.238 31.831 31.700 -0.178 0.000 1.562 22 G N 1.998 109.931 108.800 -1.446 0.000 2.829 22 G HA2 -0.134 3.827 3.960 0.001 0.000 0.628 22 G HA3 -0.134 3.827 3.960 0.001 0.000 0.628 22 G C -3.099 171.020 174.900 -1.303 0.000 1.412 22 G CA -0.852 43.318 45.100 -1.550 0.000 0.864 22 G HN 0.270 nan 8.290 nan 0.000 0.544 23 P HA 0.453 nan 4.420 nan 0.000 0.277 23 P C 0.317 177.452 177.300 -0.276 0.000 1.240 23 P CA 0.517 63.331 63.100 -0.476 0.000 0.798 23 P CB 1.332 32.753 31.700 -0.465 0.000 0.979 24 T N -2.093 112.383 114.554 -0.129 0.000 2.858 24 T HA 0.399 4.750 4.350 0.001 0.000 0.285 24 T C 1.138 175.841 174.700 0.005 0.000 1.052 24 T CA -0.763 61.320 62.100 -0.028 0.000 1.009 24 T CB 1.457 70.306 68.868 -0.032 0.000 1.241 24 T HN 0.107 nan 8.240 nan 0.000 0.542 25 K N 0.275 120.690 120.400 0.025 0.000 2.074 25 K HA -0.127 4.193 4.320 0.001 0.000 0.209 25 K C 1.443 178.056 176.600 0.022 0.000 1.048 25 K CA 2.262 58.566 56.287 0.030 0.000 0.926 25 K CB -0.404 32.078 32.500 -0.030 0.000 0.713 25 K HN 0.676 nan 8.250 nan 0.000 0.444 26 D N -0.732 119.670 120.400 0.004 0.000 2.234 26 D HA -0.079 4.561 4.640 0.001 0.000 0.205 26 D C 0.001 176.306 176.300 0.008 0.000 0.962 26 D CA 0.951 54.954 54.000 0.004 0.000 0.855 26 D CB 0.242 41.040 40.800 -0.003 0.000 0.951 26 D HN 0.112 nan 8.370 nan 0.000 0.500 27 D N -0.009 120.393 120.400 0.003 0.000 2.656 27 D HA 0.156 4.797 4.640 0.001 0.000 0.303 27 D C -2.611 173.685 176.300 -0.007 0.000 1.199 27 D CA -2.196 51.808 54.000 0.006 0.000 0.797 27 D CB 0.817 41.629 40.800 0.020 0.000 1.170 27 D HN -0.108 nan 8.370 nan 0.000 0.509 28 P HA 0.313 nan 4.420 nan 0.000 0.274 28 P C -0.888 176.396 177.300 -0.027 0.000 1.256 28 P CA -0.770 62.320 63.100 -0.017 0.000 0.795 28 P CB 1.399 33.109 31.700 0.016 0.000 1.038 29 L N 0.120 121.318 121.223 -0.041 0.000 2.401 29 L HA 0.502 4.843 4.340 0.001 0.000 0.266 29 L C -0.730 176.151 176.870 0.018 0.000 0.991 29 L CA -0.082 54.745 54.840 -0.021 0.000 0.818 29 L CB 2.113 44.127 42.059 -0.074 0.000 1.321 29 L HN 0.259 nan 8.230 nan 0.000 0.413 30 T N 3.586 118.172 114.554 0.053 0.000 2.771 30 T HA 0.633 4.983 4.350 0.001 0.000 0.281 30 T C -0.759 174.021 174.700 0.133 0.000 0.982 30 T CA -0.364 61.778 62.100 0.071 0.000 0.978 30 T CB 1.330 70.228 68.868 0.050 0.000 0.930 30 T HN 0.326 nan 8.240 nan 0.000 0.447 31 V N 3.994 123.991 119.914 0.138 0.000 2.417 31 V HA 0.402 4.522 4.120 0.001 0.000 0.291 31 V C 0.399 176.578 176.094 0.143 0.000 1.024 31 V CA -0.802 61.615 62.300 0.195 0.000 0.861 31 V CB 1.723 33.649 31.823 0.172 0.000 0.985 31 V HN 0.955 nan 8.190 nan 0.000 0.436 32 T N 6.838 121.477 114.554 0.143 0.000 2.806 32 T HA 0.643 4.993 4.350 0.001 0.000 0.290 32 T C -0.302 174.428 174.700 0.051 0.000 0.966 32 T CA -0.218 61.930 62.100 0.080 0.000 1.060 32 T CB 0.657 69.558 68.868 0.054 0.000 0.927 32 T HN 0.341 nan 8.240 nan 0.000 0.485 33 L N 2.391 123.618 121.223 0.007 0.000 2.346 33 L HA 0.815 5.156 4.340 0.001 0.000 0.274 33 L C 0.441 177.221 176.870 -0.150 0.000 1.007 33 L CA -0.836 53.937 54.840 -0.112 0.000 0.818 33 L CB 2.101 44.107 42.059 -0.089 0.000 1.284 33 L HN 0.816 nan 8.230 nan 0.000 0.424 34 G N 1.809 110.417 108.800 -0.319 0.000 2.731 34 G HA2 0.661 4.621 3.960 0.001 0.000 0.298 34 G HA3 0.661 4.621 3.960 0.001 0.000 0.298 34 G C -1.661 172.992 174.900 -0.412 0.000 1.424 34 G CA -0.312 44.660 45.100 -0.213 0.000 1.029 34 G HN 0.233 nan 8.290 nan 0.000 0.518 35 F N 0.683 120.605 119.950 -0.047 0.000 2.450 35 F HA 0.604 5.132 4.527 0.001 0.000 0.332 35 F C 0.603 176.391 175.800 -0.020 0.000 1.093 35 F CA -0.580 57.387 58.000 -0.054 0.000 1.003 35 F CB 2.921 41.817 39.000 -0.173 0.000 1.151 35 F HN 0.229 nan 8.300 nan 0.000 0.474 36 T N 4.408 119.047 114.554 0.143 0.000 2.809 36 T HA 0.352 4.703 4.350 0.001 0.000 0.296 36 T C -0.927 173.751 174.700 -0.037 0.000 1.015 36 T CA -0.432 61.661 62.100 -0.012 0.000 0.954 36 T CB 0.905 69.656 68.868 -0.194 0.000 0.950 36 T HN 0.302 nan 8.240 nan 0.000 0.450 37 L N 3.894 125.144 121.223 0.044 0.000 2.278 37 L HA 0.359 4.700 4.340 0.001 0.000 0.287 37 L C 1.191 178.156 176.870 0.157 0.000 1.072 37 L CA 0.410 55.326 54.840 0.127 0.000 0.819 37 L CB 0.814 42.958 42.059 0.142 0.000 1.176 37 L HN 0.669 nan 8.230 nan 0.000 0.435 38 Q N 1.728 121.551 119.800 0.039 0.000 2.226 38 Q HA 0.116 4.457 4.340 0.001 0.000 0.199 38 Q C -0.488 175.371 176.000 -0.233 0.000 0.945 38 Q CA 0.612 56.360 55.803 -0.092 0.000 0.861 38 Q CB 0.693 29.335 28.738 -0.160 0.000 0.953 38 Q HN 0.744 nan 8.270 nan 0.000 0.490 39 D N -1.214 119.130 120.400 -0.094 0.000 2.787 39 D HA 0.253 4.894 4.640 0.001 0.000 0.215 39 D C -1.585 174.798 176.300 0.138 0.000 1.246 39 D CA -0.358 53.541 54.000 -0.167 0.000 0.798 39 D CB 1.354 42.081 40.800 -0.123 0.000 1.649 39 D HN -0.030 nan 8.370 nan 0.000 0.507 40 I N 3.995 124.725 120.570 0.266 0.000 2.291 40 I HA 0.154 4.325 4.170 0.001 0.000 0.290 40 I C 1.328 177.589 176.117 0.240 0.000 1.050 40 I CA -0.508 60.890 61.300 0.164 0.000 1.245 40 I CB 1.411 39.401 38.000 -0.016 0.000 1.405 40 I HN 0.289 nan 8.210 nan 0.000 0.478 41 V N 5.183 125.191 119.914 0.157 0.000 2.379 41 V HA -0.006 4.115 4.120 0.001 0.000 0.243 41 V C 0.836 177.070 176.094 0.233 0.000 1.035 41 V CA 1.260 63.659 62.300 0.165 0.000 1.035 41 V CB -0.318 31.559 31.823 0.091 0.000 0.673 41 V HN 0.668 nan 8.190 nan 0.000 0.457 42 K N -0.379 120.123 120.400 0.171 0.000 2.525 42 K HA 0.667 4.988 4.320 0.001 0.000 0.254 42 K C -1.667 174.959 176.600 0.043 0.000 0.934 42 K CA -0.356 56.032 56.287 0.169 0.000 0.802 42 K CB 2.243 34.802 32.500 0.099 0.000 1.295 42 K HN 0.169 nan 8.250 nan 0.000 0.433 43 A N 3.084 125.952 122.820 0.080 0.000 2.340 43 A HA 0.314 4.635 4.320 0.001 0.000 0.297 43 A C -1.484 176.130 177.584 0.049 0.000 1.195 43 A CA -0.602 51.426 52.037 -0.014 0.000 0.769 43 A CB 1.060 20.005 19.000 -0.093 0.000 1.163 43 A HN 0.660 nan 8.150 nan 0.000 0.472 44 D N 2.650 123.050 120.400 0.000 0.000 2.427 44 D HA 0.274 4.915 4.640 0.001 0.000 0.226 44 D C 1.085 177.381 176.300 -0.007 0.000 1.076 44 D CA 0.235 54.240 54.000 0.007 0.000 0.849 44 D CB 1.263 42.059 40.800 -0.007 0.000 1.052 44 D HN 0.415 nan 8.370 nan 0.000 0.515 45 S N 1.212 116.919 115.700 0.011 0.000 2.593 45 S HA -0.076 4.395 4.470 0.001 0.000 0.217 45 S C 1.609 176.208 174.600 -0.002 0.000 0.966 45 S CA 0.360 58.561 58.200 0.002 0.000 0.914 45 S CB -0.058 63.150 63.200 0.013 0.000 0.776 45 S HN 0.328 nan 8.310 nan 0.000 0.523 46 S N 1.612 117.312 115.700 -0.000 0.000 2.478 46 S HA -0.021 4.450 4.470 0.001 0.000 0.222 46 S C 1.659 176.253 174.600 -0.010 0.000 1.008 46 S CA 0.804 59.002 58.200 -0.003 0.000 0.928 46 S CB -0.693 62.508 63.200 0.002 0.000 0.781 46 S HN 0.710 nan 8.310 nan 0.000 0.518 47 T N -2.290 112.254 114.554 -0.017 0.000 3.004 47 T HA 0.285 4.636 4.350 0.001 0.000 0.266 47 T C 0.046 174.721 174.700 -0.040 0.000 0.986 47 T CA -0.235 61.849 62.100 -0.025 0.000 0.902 47 T CB -0.429 68.424 68.868 -0.025 0.000 1.118 47 T HN 0.198 nan 8.240 nan 0.000 0.522 48 N N 2.337 121.009 118.700 -0.046 0.000 2.696 48 N HA -0.128 4.612 4.740 0.001 0.000 0.256 48 N C -0.967 174.470 175.510 -0.122 0.000 1.031 48 N CA 0.869 53.876 53.050 -0.071 0.000 0.730 48 N CB -1.223 37.231 38.487 -0.056 0.000 0.894 48 N HN 0.767 nan 8.380 nan 0.000 0.544 49 E N -0.741 119.379 120.200 -0.133 0.000 2.266 49 E HA 0.676 5.027 4.350 0.001 0.000 0.268 49 E C -0.589 175.872 176.600 -0.232 0.000 0.879 49 E CA -0.895 55.385 56.400 -0.199 0.000 0.762 49 E CB 2.373 32.005 29.700 -0.114 0.000 1.199 49 E HN -0.032 nan 8.360 nan 0.000 0.422 50 V N 2.293 121.961 119.914 -0.409 0.000 2.735 50 V HA 0.299 4.419 4.120 0.001 0.000 0.310 50 V C -1.118 174.897 176.094 -0.132 0.000 1.061 50 V CA -0.917 61.190 62.300 -0.321 0.000 0.913 50 V CB 2.169 33.728 31.823 -0.440 0.000 1.005 50 V HN 0.638 nan 8.190 nan 0.000 0.428 51 D N 4.321 124.719 120.400 -0.004 0.000 2.256 51 D HA 0.635 5.276 4.640 0.001 0.000 0.240 51 D C -0.628 175.758 176.300 0.144 0.000 1.062 51 D CA -0.051 54.013 54.000 0.106 0.000 0.832 51 D CB 1.815 42.661 40.800 0.075 0.000 1.135 51 D HN 0.281 nan 8.370 nan 0.000 0.484 52 L N 1.225 122.589 121.223 0.235 0.000 2.346 52 L HA 0.601 4.941 4.340 0.001 0.000 0.274 52 L C -0.411 176.631 176.870 0.286 0.000 1.007 52 L CA -1.248 53.737 54.840 0.242 0.000 0.818 52 L CB 2.015 44.218 42.059 0.239 0.000 1.284 52 L HN -0.028 nan 8.230 nan 0.000 0.424 53 V N 2.974 123.010 119.914 0.203 0.000 2.398 53 V HA 0.552 4.673 4.120 0.001 0.000 0.286 53 V C -0.850 175.339 176.094 0.160 0.000 1.026 53 V CA -0.481 61.885 62.300 0.110 0.000 0.868 53 V CB 1.211 33.038 31.823 0.008 0.000 0.982 53 V HN 0.713 nan 8.190 nan 0.000 0.443 54 Y N 2.775 123.082 120.300 0.012 0.000 2.656 54 Y HA 0.723 5.274 4.550 0.001 0.000 0.334 54 Y C -1.549 174.396 175.900 0.074 0.000 1.179 54 Y CA -1.873 56.209 58.100 -0.031 0.000 1.050 54 Y CB 1.096 39.580 38.460 0.040 0.000 1.308 54 Y HN 0.488 nan 8.280 nan 0.000 0.456 55 Y N 0.517 120.873 120.300 0.093 0.000 2.376 55 Y HA 0.463 5.014 4.550 0.001 0.000 0.325 55 Y C -0.018 175.915 175.900 0.055 0.000 1.199 55 Y CA -1.118 56.956 58.100 -0.044 0.000 1.206 55 Y CB 1.919 40.336 38.460 -0.072 0.000 1.229 55 Y HN 0.681 nan 8.280 nan 0.000 0.480 56 E N 2.655 122.872 120.200 0.028 0.000 2.489 56 E HA 0.092 4.442 4.350 0.001 0.000 0.232 56 E C -1.122 175.305 176.600 -0.289 0.000 0.990 56 E CA -0.548 55.698 56.400 -0.256 0.000 0.768 56 E CB 0.739 30.361 29.700 -0.131 0.000 1.270 56 E HN 0.612 nan 8.360 nan 0.000 0.423 57 Q N 3.102 122.742 119.800 -0.266 0.000 2.271 57 Q HA 0.044 4.385 4.340 0.001 0.000 0.273 57 Q C -0.860 175.059 176.000 -0.136 0.000 1.051 57 Q CA 0.454 56.154 55.803 -0.172 0.000 0.901 57 Q CB 0.657 29.331 28.738 -0.107 0.000 1.174 57 Q HN 0.491 nan 8.270 nan 0.000 0.385 58 Q N 3.763 123.563 119.800 -0.000 0.000 2.340 58 Q HA 0.538 4.879 4.340 0.001 0.000 0.268 58 Q C -1.190 174.967 176.000 0.261 0.000 1.031 58 Q CA -0.614 55.305 55.803 0.194 0.000 0.804 58 Q CB 2.346 31.318 28.738 0.390 0.000 1.286 58 Q HN 0.511 nan 8.270 nan 0.000 0.448 59 R N 1.946 122.610 120.500 0.273 0.000 2.628 59 R HA 0.656 4.996 4.340 0.001 0.000 0.288 59 R C -1.452 175.053 176.300 0.341 0.000 0.980 59 R CA -0.668 55.509 56.100 0.128 0.000 0.891 59 R CB 1.653 31.963 30.300 0.017 0.000 1.188 59 R HN 0.736 nan 8.270 nan 0.000 0.450 60 W N 0.745 122.065 121.300 0.034 0.000 2.959 60 W HA 0.617 5.278 4.660 0.001 0.000 0.358 60 W C -1.848 174.661 176.519 -0.017 0.000 1.228 60 W CA -1.069 56.295 57.345 0.033 0.000 1.183 60 W CB 1.204 30.733 29.460 0.115 0.000 1.467 60 W HN 0.275 nan 8.180 nan 0.000 0.578 61 K N 1.630 122.110 120.400 0.133 0.000 2.513 61 K HA 0.664 4.985 4.320 0.001 0.000 0.251 61 K C -1.817 174.770 176.600 -0.021 0.000 0.939 61 K CA -0.632 55.632 56.287 -0.039 0.000 0.793 61 K CB 1.719 34.180 32.500 -0.064 0.000 1.241 61 K HN 0.667 nan 8.250 nan 0.000 0.431 62 L N 3.677 124.848 121.223 -0.086 0.000 2.385 62 L HA 0.360 4.701 4.340 0.001 0.000 0.273 62 L C 0.594 177.397 176.870 -0.111 0.000 0.990 62 L CA -0.985 53.758 54.840 -0.161 0.000 0.821 62 L CB 1.788 43.689 42.059 -0.264 0.000 1.279 62 L HN 0.649 nan 8.230 nan 0.000 0.412 63 N N 0.496 119.139 118.700 -0.095 0.000 2.223 63 N HA -0.147 4.594 4.740 0.001 0.000 0.185 63 N C 1.719 177.224 175.510 -0.009 0.000 1.016 63 N CA 1.516 54.539 53.050 -0.045 0.000 0.863 63 N CB -0.012 38.459 38.487 -0.027 0.000 0.983 63 N HN 0.701 nan 8.380 nan 0.000 0.429 64 S N -0.180 115.509 115.700 -0.018 0.000 2.474 64 S HA 0.029 4.500 4.470 0.001 0.000 0.235 64 S C 1.564 176.214 174.600 0.083 0.000 0.997 64 S CA 0.475 58.700 58.200 0.041 0.000 0.949 64 S CB -0.234 62.998 63.200 0.054 0.000 0.766 64 S HN 0.249 nan 8.310 nan 0.000 0.517 65 L N 1.286 122.551 121.223 0.070 0.000 2.700 65 L HA 0.385 4.726 4.340 0.001 0.000 0.234 65 L C 0.544 177.538 176.870 0.207 0.000 1.156 65 L CA -0.314 54.618 54.840 0.153 0.000 0.946 65 L CB -0.214 41.914 42.059 0.114 0.000 1.216 65 L HN 0.409 nan 8.230 nan 0.000 0.493 66 M N -0.392 119.279 119.600 0.118 0.000 2.288 66 M HA 0.492 4.973 4.480 0.001 0.000 0.334 66 M C -0.760 175.697 176.300 0.261 0.000 1.150 66 M CA -0.460 54.874 55.300 0.056 0.000 1.118 66 M CB 0.788 33.355 32.600 -0.054 0.000 1.501 66 M HN 0.099 nan 8.290 nan 0.000 0.462 67 W N -0.059 121.286 121.300 0.076 0.000 3.025 67 W HA 0.610 5.270 4.660 0.001 0.000 0.343 67 W C -2.126 174.487 176.519 0.157 0.000 1.246 67 W CA -0.904 56.509 57.345 0.114 0.000 1.178 67 W CB 0.597 30.074 29.460 0.028 0.000 1.463 67 W HN 0.574 nan 8.180 nan 0.000 0.578 68 D N 2.008 122.660 120.400 0.420 0.000 2.317 68 D HA 0.363 5.004 4.640 0.001 0.000 0.234 68 D C -1.508 175.038 176.300 0.410 0.000 1.112 68 D CA -2.521 51.618 54.000 0.231 0.000 0.840 68 D CB 2.101 42.993 40.800 0.154 0.000 1.078 68 D HN 0.040 nan 8.370 nan 0.000 0.486 69 P HA -0.124 nan 4.420 nan 0.000 0.217 69 P C 0.757 178.168 177.300 0.186 0.000 1.148 69 P CA 0.943 64.194 63.100 0.252 0.000 0.828 69 P CB 0.360 32.027 31.700 -0.056 0.000 0.783 70 N N -0.625 118.126 118.700 0.085 0.000 2.223 70 N HA -0.138 4.603 4.740 0.001 0.000 0.185 70 N C 1.459 176.961 175.510 -0.013 0.000 1.016 70 N CA 1.000 54.066 53.050 0.027 0.000 0.863 70 N CB -0.539 37.947 38.487 -0.001 0.000 0.983 70 N HN 0.212 nan 8.380 nan 0.000 0.429 71 E N -1.288 118.893 120.200 -0.032 0.000 2.418 71 E HA -0.041 4.310 4.350 0.001 0.000 0.197 71 E C -0.233 176.034 176.600 -0.555 0.000 1.026 71 E CA 0.687 56.905 56.400 -0.305 0.000 0.862 71 E CB 0.137 29.581 29.700 -0.426 0.000 0.799 71 E HN 0.479 nan 8.360 nan 0.000 0.518 72 Y N -1.024 119.288 120.300 0.020 0.000 2.629 72 Y HA 0.319 4.870 4.550 0.001 0.000 0.282 72 Y C 0.780 176.662 175.900 -0.030 0.000 0.994 72 Y CA -0.413 57.665 58.100 -0.037 0.000 1.126 72 Y CB 1.065 39.462 38.460 -0.106 0.000 1.187 72 Y HN -0.023 nan 8.280 nan 0.000 0.600 73 G N 1.397 110.230 108.800 0.054 0.000 2.356 73 G HA2 -0.425 3.535 3.960 0.001 0.000 0.296 73 G HA3 -0.425 3.535 3.960 0.001 0.000 0.296 73 G C 0.476 175.392 174.900 0.027 0.000 1.022 73 G CA 0.893 46.001 45.100 0.013 0.000 0.961 73 G HN 0.789 nan 8.290 nan 0.000 0.510 74 N N -2.169 116.570 118.700 0.064 0.000 2.714 74 N HA -0.187 4.554 4.740 0.001 0.000 0.250 74 N C 0.489 176.057 175.510 0.097 0.000 1.117 74 N CA 0.939 54.024 53.050 0.059 0.000 0.719 74 N CB -0.726 37.768 38.487 0.011 0.000 1.081 74 N HN 0.751 nan 8.380 nan 0.000 0.557 75 I N 0.476 121.149 120.570 0.172 0.000 2.452 75 I HA 0.007 4.178 4.170 0.001 0.000 0.287 75 I C 1.842 178.219 176.117 0.433 0.000 1.079 75 I CA 0.399 61.835 61.300 0.227 0.000 1.387 75 I CB 0.906 38.987 38.000 0.136 0.000 1.404 75 I HN 0.244 nan 8.210 nan 0.000 0.522 76 T N 0.165 114.924 114.554 0.341 0.000 3.015 76 T HA 0.167 4.518 4.350 0.001 0.000 0.250 76 T C 0.054 175.033 174.700 0.465 0.000 1.057 76 T CA -0.043 62.260 62.100 0.340 0.000 1.066 76 T CB 0.041 69.017 68.868 0.181 0.000 0.959 76 T HN 0.678 nan 8.240 nan 0.000 0.488 77 D N 0.707 121.383 120.400 0.460 0.000 2.665 77 D HA 0.547 5.187 4.640 0.001 0.000 0.287 77 D C -1.009 175.514 176.300 0.372 0.000 1.266 77 D CA -1.194 53.035 54.000 0.381 0.000 0.830 77 D CB 0.757 41.626 40.800 0.115 0.000 1.356 77 D HN 0.346 nan 8.370 nan 0.000 0.437 78 F N -2.793 117.242 119.950 0.143 0.000 2.678 78 F HA 0.745 5.272 4.527 0.001 0.000 0.308 78 F C -1.000 174.825 175.800 0.042 0.000 1.118 78 F CA -1.216 56.810 58.000 0.044 0.000 0.959 78 F CB 1.215 40.186 39.000 -0.049 0.000 1.305 78 F HN 0.155 nan 8.300 nan 0.000 0.443 79 R N 1.197 121.832 120.500 0.225 0.000 2.441 79 R HA 0.694 5.035 4.340 0.001 0.000 0.284 79 R C -0.478 175.989 176.300 0.279 0.000 1.070 79 R CA -0.102 56.084 56.100 0.143 0.000 1.047 79 R CB 1.298 31.660 30.300 0.103 0.000 1.016 79 R HN 0.900 nan 8.270 nan 0.000 0.477 80 T N 0.319 114.978 114.554 0.175 0.000 2.889 80 T HA 0.257 4.607 4.350 0.001 0.000 0.315 80 T C -0.878 173.855 174.700 0.054 0.000 1.291 80 T CA -0.589 61.633 62.100 0.203 0.000 1.028 80 T CB 1.166 70.288 68.868 0.423 0.000 1.235 80 T HN 0.489 nan 8.240 nan 0.000 0.491 81 S N 1.907 117.617 115.700 0.016 0.000 2.552 81 S HA 0.352 4.823 4.470 0.001 0.000 0.289 81 S C 1.717 176.246 174.600 -0.118 0.000 1.304 81 S CA 0.298 58.470 58.200 -0.047 0.000 1.063 81 S CB 0.192 63.361 63.200 -0.052 0.000 0.848 81 S HN 0.942 nan 8.310 nan 0.000 0.499 82 A N 4.834 127.534 122.820 -0.201 0.000 2.019 82 A HA 0.068 4.389 4.320 0.001 0.000 0.219 82 A C 2.309 179.771 177.584 -0.204 0.000 1.164 82 A CA 1.740 53.574 52.037 -0.338 0.000 0.644 82 A CB -1.144 17.467 19.000 -0.650 0.000 0.805 82 A HN 1.220 nan 8.150 nan 0.000 0.449 83 A N -0.096 122.636 122.820 -0.146 0.000 2.067 83 A HA -0.110 4.210 4.320 0.001 0.000 0.219 83 A C 1.499 178.998 177.584 -0.141 0.000 1.158 83 A CA 1.622 53.589 52.037 -0.117 0.000 0.661 83 A CB -0.383 18.564 19.000 -0.088 0.000 0.801 83 A HN 0.437 nan 8.150 nan 0.000 0.452 84 D N -0.360 119.919 120.400 -0.201 0.000 2.317 84 D HA 0.101 4.742 4.640 0.001 0.000 0.211 84 D C 0.862 176.968 176.300 -0.323 0.000 0.966 84 D CA 0.916 54.684 54.000 -0.387 0.000 0.876 84 D CB -0.046 40.405 40.800 -0.581 0.000 0.927 84 D HN 0.742 nan 8.370 nan 0.000 0.519 85 I N -4.781 115.737 120.570 -0.087 0.000 3.042 85 I HA 0.470 4.641 4.170 0.001 0.000 0.310 85 I C -0.844 175.393 176.117 0.200 0.000 1.117 85 I CA -1.569 59.806 61.300 0.126 0.000 1.003 85 I CB 1.821 39.956 38.000 0.226 0.000 1.228 85 I HN -0.225 nan 8.210 nan 0.000 0.443 86 W N 4.178 125.580 121.300 0.169 0.000 2.210 86 W HA 0.490 5.150 4.660 0.001 0.000 0.330 86 W C -0.322 176.255 176.519 0.098 0.000 1.334 86 W CA 0.685 58.123 57.345 0.154 0.000 1.227 86 W CB 0.858 30.503 29.460 0.307 0.000 1.178 86 W HN 0.765 nan 8.180 nan 0.000 0.560 87 T N 4.935 118.973 114.554 -0.859 0.000 2.907 87 T HA 0.569 4.920 4.350 0.001 0.000 0.292 87 T C -2.608 171.011 174.700 -1.803 0.000 1.043 87 T CA -2.209 59.243 62.100 -1.079 0.000 1.003 87 T CB 1.691 70.276 68.868 -0.471 0.000 1.084 87 T HN 0.314 nan 8.240 nan 0.000 0.483 88 P HA 0.229 nan 4.420 nan 0.000 0.275 88 P C -0.331 176.735 177.300 -0.391 0.000 1.228 88 P CA -0.210 62.333 63.100 -0.928 0.000 0.786 88 P CB 0.550 31.957 31.700 -0.487 0.000 0.927 89 D N 2.344 122.674 120.400 -0.116 0.000 3.085 89 D HA 0.050 4.691 4.640 0.001 0.000 0.243 89 D C 0.143 176.523 176.300 0.133 0.000 1.232 89 D CA -0.297 53.718 54.000 0.025 0.000 0.913 89 D CB -0.563 40.306 40.800 0.116 0.000 1.108 89 D HN 0.072 nan 8.370 nan 0.000 0.468 90 I N 1.361 121.999 120.570 0.113 0.000 2.587 90 I HA 0.105 4.276 4.170 0.001 0.000 0.284 90 I C 0.487 176.766 176.117 0.270 0.000 1.134 90 I CA 0.276 61.704 61.300 0.212 0.000 1.410 90 I CB 0.123 38.237 38.000 0.190 0.000 1.392 90 I HN 0.019 nan 8.210 nan 0.000 0.545 91 T N 5.024 119.779 114.554 0.335 0.000 2.912 91 T HA 0.621 4.971 4.350 0.001 0.000 0.299 91 T C -0.023 174.841 174.700 0.274 0.000 1.052 91 T CA -0.632 61.643 62.100 0.291 0.000 0.996 91 T CB 2.062 71.085 68.868 0.258 0.000 1.070 91 T HN 0.674 nan 8.240 nan 0.000 0.465 92 A N 1.453 124.337 122.820 0.106 0.000 2.401 92 A HA 0.400 4.721 4.320 0.001 0.000 0.259 92 A C 0.570 178.144 177.584 -0.015 0.000 1.103 92 A CA -0.295 51.569 52.037 -0.287 0.000 0.789 92 A CB -0.115 18.641 19.000 -0.407 0.000 1.035 92 A HN 1.055 nan 8.150 nan 0.000 0.491 93 Y N 2.648 122.870 120.300 -0.130 0.000 2.263 93 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 93 Y C 1.948 177.883 175.900 0.058 0.000 1.130 93 Y CA 2.101 60.230 58.100 0.049 0.000 1.179 93 Y CB 0.293 38.748 38.460 -0.008 0.000 0.998 93 Y HN 0.641 nan 8.280 nan 0.000 0.532 94 S N -0.204 115.515 115.700 0.032 0.000 2.581 94 S HA 0.241 4.711 4.470 0.001 0.000 0.245 94 S C 0.074 174.707 174.600 0.056 0.000 1.115 94 S CA -0.256 57.962 58.200 0.030 0.000 1.093 94 S CB -0.644 62.645 63.200 0.149 0.000 0.853 94 S HN 0.328 nan 8.310 nan 0.000 0.479 95 S N 1.283 116.987 115.700 0.008 0.000 2.576 95 S HA 0.312 4.782 4.470 0.001 0.000 0.276 95 S C 1.073 175.678 174.600 0.010 0.000 1.339 95 S CA 0.273 58.498 58.200 0.042 0.000 1.039 95 S CB 0.966 64.175 63.200 0.015 0.000 0.902 95 S HN 0.603 nan 8.310 nan 0.000 0.516 96 T N -0.646 113.923 114.554 0.025 0.000 3.001 96 T HA 0.306 4.657 4.350 0.001 0.000 0.251 96 T C 0.534 175.229 174.700 -0.009 0.000 1.040 96 T CA -0.526 61.571 62.100 -0.005 0.000 0.985 96 T CB -0.147 68.713 68.868 -0.012 0.000 1.011 96 T HN 0.776 nan 8.240 nan 0.000 0.509 97 R N 0.839 121.342 120.500 0.005 0.000 2.836 97 R HA 0.589 4.929 4.340 0.001 0.000 0.269 97 R C -3.337 172.962 176.300 -0.003 0.000 1.010 97 R CA -2.293 53.805 56.100 -0.003 0.000 0.930 97 R CB -0.339 29.965 30.300 0.007 0.000 1.218 97 R HN -0.017 nan 8.270 nan 0.000 0.473 98 P HA 0.039 nan 4.420 nan 0.000 0.268 98 P C -0.160 177.148 177.300 0.014 0.000 1.204 98 P CA -0.319 62.771 63.100 -0.017 0.000 0.768 98 P CB 0.435 32.119 31.700 -0.027 0.000 0.842 99 V N 3.916 123.848 119.914 0.030 0.000 2.763 99 V HA -0.063 4.058 4.120 0.001 0.000 0.306 99 V C 0.716 176.827 176.094 0.029 0.000 1.059 99 V CA 0.562 62.898 62.300 0.060 0.000 1.138 99 V CB -0.047 31.832 31.823 0.094 0.000 0.940 99 V HN 0.515 nan 8.190 nan 0.000 0.489 100 Q N 2.939 122.753 119.800 0.024 0.000 2.325 100 Q HA 0.460 4.801 4.340 0.001 0.000 0.262 100 Q C -0.943 175.045 176.000 -0.019 0.000 0.968 100 Q CA -0.589 55.215 55.803 0.002 0.000 0.877 100 Q CB 2.118 30.858 28.738 0.004 0.000 1.253 100 Q HN 0.603 nan 8.270 nan 0.000 0.448 101 V N 5.004 124.906 119.914 -0.019 0.000 2.461 101 V HA 0.092 4.213 4.120 0.001 0.000 0.275 101 V C 0.721 176.793 176.094 -0.037 0.000 1.047 101 V CA 0.162 62.443 62.300 -0.033 0.000 0.955 101 V CB 0.815 32.633 31.823 -0.008 0.000 0.988 101 V HN 0.789 nan 8.190 nan 0.000 0.471 102 L N 4.080 125.268 121.223 -0.057 0.000 2.693 102 L HA 0.267 4.608 4.340 0.001 0.000 0.235 102 L C 0.739 177.581 176.870 -0.046 0.000 1.127 102 L CA 0.172 54.983 54.840 -0.047 0.000 0.914 102 L CB 0.380 42.407 42.059 -0.052 0.000 1.193 102 L HN 0.778 nan 8.230 nan 0.000 0.502 103 S N -1.781 113.887 115.700 -0.054 0.000 2.627 103 S HA 0.698 5.168 4.470 0.001 0.000 0.283 103 S C -2.843 171.747 174.600 -0.017 0.000 1.127 103 S CA -1.474 56.694 58.200 -0.053 0.000 0.863 103 S CB 1.599 64.735 63.200 -0.107 0.000 1.121 103 S HN -0.242 nan 8.310 nan 0.000 0.479 104 P HA 0.148 nan 4.420 nan 0.000 0.266 104 P C -0.826 176.533 177.300 0.098 0.000 1.193 104 P CA 0.031 63.151 63.100 0.033 0.000 0.770 104 P CB 0.193 31.906 31.700 0.023 0.000 0.836 105 Q N 2.626 122.505 119.800 0.131 0.000 2.771 105 Q HA 0.379 4.719 4.340 0.001 0.000 0.239 105 Q C -0.321 175.762 176.000 0.139 0.000 1.231 105 Q CA 0.147 56.103 55.803 0.256 0.000 1.056 105 Q CB 0.054 28.892 28.738 0.168 0.000 1.284 105 Q HN 0.477 nan 8.270 nan 0.000 0.558 106 I N 0.595 121.293 120.570 0.214 0.000 2.533 106 I HA 0.621 4.792 4.170 0.001 0.000 0.290 106 I C -0.398 175.795 176.117 0.126 0.000 1.056 106 I CA -0.908 60.441 61.300 0.083 0.000 1.057 106 I CB 2.089 40.131 38.000 0.070 0.000 1.240 106 I HN 0.267 nan 8.210 nan 0.000 0.423 107 A N 5.557 128.365 122.820 -0.021 0.000 2.313 107 A HA 0.916 5.237 4.320 0.001 0.000 0.323 107 A C -0.981 176.560 177.584 -0.070 0.000 1.133 107 A CA -0.608 51.415 52.037 -0.024 0.000 0.847 107 A CB 1.691 20.576 19.000 -0.191 0.000 1.308 107 A HN 0.403 nan 8.150 nan 0.000 0.475 108 V N 1.041 120.880 119.914 -0.126 0.000 2.409 108 V HA 0.427 4.548 4.120 0.001 0.000 0.291 108 V C -0.551 175.356 176.094 -0.313 0.000 1.020 108 V CA -0.465 61.720 62.300 -0.192 0.000 0.848 108 V CB 1.344 33.094 31.823 -0.122 0.000 0.990 108 V HN 0.615 nan 8.190 nan 0.000 0.430 109 V N 4.182 123.797 119.914 -0.498 0.000 2.427 109 V HA 0.507 4.628 4.120 0.001 0.000 0.286 109 V C 0.430 176.347 176.094 -0.294 0.000 1.034 109 V CA -0.213 61.797 62.300 -0.482 0.000 0.893 109 V CB 1.817 33.245 31.823 -0.657 0.000 0.982 109 V HN 0.928 nan 8.190 nan 0.000 0.452 110 T N 2.434 116.847 114.554 -0.236 0.000 2.945 110 T HA 0.295 4.646 4.350 0.001 0.000 0.286 110 T C 1.133 175.432 174.700 -0.669 0.000 1.025 110 T CA -0.076 61.863 62.100 -0.269 0.000 1.039 110 T CB 1.136 69.818 68.868 -0.311 0.000 1.068 110 T HN 0.985 nan 8.240 nan 0.000 0.497 111 H N 0.503 118.927 119.070 -1.077 0.000 2.489 111 H HA -0.055 4.502 4.556 0.001 0.000 0.293 111 H C 1.373 176.115 175.328 -0.976 0.000 1.066 111 H CA 1.659 56.517 56.048 -1.983 0.000 1.305 111 H CB -0.159 28.628 29.762 -1.626 0.000 1.386 111 H HN 0.541 nan 8.280 nan 0.000 0.551 112 D N -0.042 119.746 120.400 -1.020 0.000 2.352 112 D HA 0.048 4.689 4.640 0.001 0.000 0.232 112 D C 1.628 177.712 176.300 -0.360 0.000 1.055 112 D CA 0.588 54.243 54.000 -0.574 0.000 0.891 112 D CB -0.524 39.957 40.800 -0.532 0.000 0.897 112 D HN 0.686 nan 8.370 nan 0.000 0.529 113 G N 0.336 108.924 108.800 -0.353 0.000 2.176 113 G HA2 -0.287 3.674 3.960 0.001 0.000 0.253 113 G HA3 -0.287 3.674 3.960 0.001 0.000 0.253 113 G C 0.344 175.112 174.900 -0.221 0.000 0.979 113 G CA 0.372 45.355 45.100 -0.196 0.000 0.641 113 G HN 0.789 nan 8.290 nan 0.000 0.530 114 S N -0.610 114.917 115.700 -0.289 0.000 2.565 114 S HA 0.726 5.197 4.470 0.001 0.000 0.276 114 S C 0.004 174.365 174.600 -0.399 0.000 1.326 114 S CA -0.158 57.855 58.200 -0.313 0.000 1.045 114 S CB 2.663 65.697 63.200 -0.275 0.000 0.918 114 S HN 1.092 nan 8.310 nan 0.000 0.505 115 V N 3.633 123.187 119.914 -0.601 0.000 2.604 115 V HA 0.590 4.711 4.120 0.001 0.000 0.305 115 V C -0.335 175.322 176.094 -0.727 0.000 1.043 115 V CA -0.733 61.104 62.300 -0.772 0.000 0.888 115 V CB 1.714 32.768 31.823 -1.283 0.000 0.995 115 V HN 1.039 nan 8.190 nan 0.000 0.429 116 M N 4.914 124.241 119.600 -0.455 0.000 2.395 116 M HA 0.732 5.212 4.480 0.001 0.000 0.307 116 M C -2.244 174.020 176.300 -0.061 0.000 1.091 116 M CA -0.511 54.636 55.300 -0.255 0.000 0.919 116 M CB 1.967 34.471 32.600 -0.159 0.000 1.662 116 M HN 0.644 nan 8.290 nan 0.000 0.440 117 F N 6.391 126.254 119.950 -0.146 0.000 2.573 117 F HA 0.612 5.139 4.527 0.001 0.000 0.316 117 F C -1.784 173.999 175.800 -0.029 0.000 1.148 117 F CA -1.210 56.767 58.000 -0.038 0.000 0.940 117 F CB 1.411 40.487 39.000 0.127 0.000 1.214 117 F HN 0.500 nan 8.300 nan 0.000 0.448 118 I N 8.048 128.404 120.570 -0.355 0.000 2.862 118 I HA 0.234 4.405 4.170 0.001 0.000 0.285 118 I C -2.518 173.257 176.117 -0.570 0.000 1.339 118 I CA -1.506 59.539 61.300 -0.425 0.000 1.002 118 I CB 1.005 38.830 38.000 -0.292 0.000 1.618 118 I HN 0.294 nan 8.210 nan 0.000 0.593 119 P HA 0.280 nan 4.420 nan 0.000 0.280 119 P C -0.356 176.751 177.300 -0.322 0.000 1.244 119 P CA -0.101 62.664 63.100 -0.558 0.000 0.784 119 P CB 1.703 33.020 31.700 -0.640 0.000 0.913 120 A N 3.800 126.481 122.820 -0.231 0.000 2.309 120 A HA 0.489 4.810 4.320 0.001 0.000 0.298 120 A C -0.082 177.374 177.584 -0.213 0.000 1.165 120 A CA -0.302 51.660 52.037 -0.124 0.000 0.821 120 A CB 0.464 19.456 19.000 -0.014 0.000 1.102 120 A HN 0.606 nan 8.150 nan 0.000 0.500 121 Q N 0.222 119.788 119.800 -0.389 0.000 2.416 121 Q HA 0.492 4.833 4.340 0.001 0.000 0.281 121 Q C -0.914 174.885 176.000 -0.335 0.000 1.067 121 Q CA -0.797 54.782 55.803 -0.373 0.000 0.809 121 Q CB 2.857 31.345 28.738 -0.416 0.000 1.418 121 Q HN 0.788 nan 8.270 nan 0.000 0.411 122 R N 1.682 122.122 120.500 -0.099 0.000 2.387 122 R HA 0.587 4.928 4.340 0.001 0.000 0.314 122 R C -1.744 174.640 176.300 0.141 0.000 0.958 122 R CA -0.552 55.568 56.100 0.033 0.000 0.846 122 R CB 0.785 31.102 30.300 0.028 0.000 1.147 122 R HN 0.539 nan 8.270 nan 0.000 0.447 123 L N 3.039 124.431 121.223 0.283 0.000 2.356 123 L HA 0.475 4.815 4.340 0.001 0.000 0.277 123 L C -1.216 175.823 176.870 0.283 0.000 0.996 123 L CA -0.003 55.025 54.840 0.313 0.000 0.822 123 L CB 2.398 44.735 42.059 0.464 0.000 1.256 123 L HN 0.592 nan 8.230 nan 0.000 0.413 124 S N 5.327 121.148 115.700 0.201 0.000 2.475 124 S HA 0.730 5.200 4.470 0.001 0.000 0.281 124 S C -0.705 174.023 174.600 0.213 0.000 1.198 124 S CA -0.311 57.985 58.200 0.160 0.000 1.063 124 S CB 0.274 63.513 63.200 0.064 0.000 0.972 124 S HN 0.510 nan 8.310 nan 0.000 0.486 125 F N 0.273 120.218 119.950 -0.008 0.000 2.650 125 F HA 0.684 5.211 4.527 0.001 0.000 0.320 125 F C -0.805 174.981 175.800 -0.023 0.000 1.091 125 F CA -1.653 56.329 58.000 -0.029 0.000 0.962 125 F CB 0.998 39.964 39.000 -0.057 0.000 1.363 125 F HN 0.262 nan 8.300 nan 0.000 0.482 126 M N 3.058 122.617 119.600 -0.067 0.000 2.251 126 M HA 0.346 4.826 4.480 0.001 0.000 0.346 126 M C -0.876 175.269 176.300 -0.257 0.000 1.499 126 M CA 0.053 55.271 55.300 -0.138 0.000 1.128 126 M CB 0.436 33.040 32.600 0.006 0.000 1.809 126 M HN 0.706 nan 8.290 nan 0.000 0.464 127 c N 3.990 122.394 118.600 -0.326 0.000 2.924 127 c HA 0.273 4.844 4.570 0.001 0.000 0.400 127 c C -1.177 172.830 174.090 -0.138 0.000 1.032 127 c CA -0.986 55.181 56.329 -0.270 0.000 1.236 127 c CB 1.173 43.328 42.510 -0.592 0.000 1.660 127 c HN 0.866 nan 8.230 nan 0.000 0.510 128 D N 6.947 127.313 120.400 -0.057 0.000 2.365 128 D HA 0.335 4.976 4.640 0.001 0.000 0.237 128 D C -1.211 175.070 176.300 -0.032 0.000 1.190 128 D CA -1.702 52.274 54.000 -0.040 0.000 0.867 128 D CB 1.492 42.276 40.800 -0.027 0.000 1.050 128 D HN 0.539 nan 8.370 nan 0.000 0.491 129 P HA 0.029 nan 4.420 nan 0.000 0.255 129 P C -0.144 177.105 177.300 -0.085 0.000 1.301 129 P CA -0.181 62.893 63.100 -0.043 0.000 0.817 129 P CB -0.190 31.516 31.700 0.011 0.000 1.259 130 T N 0.593 115.110 114.554 -0.063 0.000 2.934 130 T HA 0.298 4.649 4.350 0.001 0.000 0.306 130 T C 1.521 176.168 174.700 -0.088 0.000 1.042 130 T CA 1.322 63.388 62.100 -0.057 0.000 1.145 130 T CB -0.080 68.765 68.868 -0.040 0.000 0.982 130 T HN 0.364 nan 8.240 nan 0.000 0.544 131 G N 1.636 110.392 108.800 -0.073 0.000 2.175 131 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 131 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 131 G C 1.020 175.852 174.900 -0.112 0.000 0.982 131 G CA 0.205 45.255 45.100 -0.084 0.000 0.641 131 G HN 0.709 nan 8.290 nan 0.000 0.527 132 V N 1.874 121.712 119.914 -0.128 0.000 2.626 132 V HA 0.014 4.135 4.120 0.001 0.000 0.252 132 V C 1.872 177.961 176.094 -0.008 0.000 1.067 132 V CA 2.580 64.798 62.300 -0.136 0.000 1.081 132 V CB -0.144 31.619 31.823 -0.099 0.000 0.686 132 V HN 0.648 nan 8.190 nan 0.000 0.468 133 D N 0.274 120.679 120.400 0.008 0.000 2.690 133 D HA 0.116 4.757 4.640 0.001 0.000 0.236 133 D C 0.346 176.645 176.300 -0.002 0.000 1.218 133 D CA 0.586 54.598 54.000 0.020 0.000 0.829 133 D CB -0.038 40.777 40.800 0.026 0.000 1.009 133 D HN 0.569 nan 8.370 nan 0.000 0.482 134 S N -1.534 114.156 115.700 -0.017 0.000 2.697 134 S HA 0.358 4.829 4.470 0.001 0.000 0.289 134 S C 0.814 175.402 174.600 -0.021 0.000 1.149 134 S CA -0.732 57.456 58.200 -0.021 0.000 0.850 134 S CB 2.347 65.529 63.200 -0.030 0.000 1.151 134 S HN -0.072 nan 8.310 nan 0.000 0.491 135 E N 0.845 121.034 120.200 -0.018 0.000 2.153 135 E HA -0.153 4.197 4.350 0.001 0.000 0.194 135 E C 1.579 178.165 176.600 -0.023 0.000 0.988 135 E CA 1.950 58.340 56.400 -0.016 0.000 0.811 135 E CB -0.085 29.608 29.700 -0.012 0.000 0.746 135 E HN 0.682 nan 8.360 nan 0.000 0.466 136 E N -0.206 119.974 120.200 -0.034 0.000 2.400 136 E HA 0.134 4.484 4.350 0.001 0.000 0.195 136 E C 1.184 177.742 176.600 -0.069 0.000 1.012 136 E CA 0.676 57.050 56.400 -0.042 0.000 0.875 136 E CB -0.334 29.343 29.700 -0.037 0.000 0.859 136 E HN 0.226 nan 8.360 nan 0.000 0.498 137 G N 1.293 110.038 108.800 -0.092 0.000 2.782 137 G HA2 -0.035 3.926 3.960 0.001 0.000 0.228 137 G HA3 -0.035 3.926 3.960 0.001 0.000 0.228 137 G C -0.222 174.528 174.900 -0.250 0.000 1.372 137 G CA -0.147 44.850 45.100 -0.171 0.000 0.862 137 G HN 0.674 nan 8.290 nan 0.000 0.547 138 A N -0.883 121.642 122.820 -0.493 0.000 2.294 138 A HA 0.937 5.258 4.320 0.001 0.000 0.330 138 A C 0.334 177.678 177.584 -0.401 0.000 1.133 138 A CA 0.616 52.347 52.037 -0.510 0.000 0.836 138 A CB 1.482 20.034 19.000 -0.746 0.000 1.190 138 A HN 1.640 nan 8.150 nan 0.000 0.492 139 T N 0.498 114.965 114.554 -0.145 0.000 2.848 139 T HA 0.555 4.905 4.350 0.001 0.000 0.285 139 T C -0.917 173.855 174.700 0.119 0.000 0.995 139 T CA -0.214 61.900 62.100 0.023 0.000 0.970 139 T CB 0.805 69.678 68.868 0.008 0.000 0.976 139 T HN 0.748 nan 8.240 nan 0.000 0.441 140 c N 2.124 120.866 118.600 0.238 0.000 3.080 140 c HA 0.998 5.569 4.570 0.001 0.000 0.307 140 c C -0.437 173.782 174.090 0.216 0.000 1.311 140 c CA -0.541 55.945 56.329 0.262 0.000 1.533 140 c CB 1.494 44.240 42.510 0.393 0.000 1.970 140 c HN 1.092 nan 8.230 nan 0.000 0.467 141 A N 0.734 123.682 122.820 0.213 0.000 2.515 141 A HA 0.889 5.210 4.320 0.001 0.000 0.298 141 A C -1.530 176.077 177.584 0.038 0.000 1.059 141 A CA -0.469 51.613 52.037 0.075 0.000 0.698 141 A CB 1.674 20.700 19.000 0.043 0.000 1.289 141 A HN 1.513 nan 8.150 nan 0.000 0.404 142 V N 2.518 122.321 119.914 -0.184 0.000 2.777 142 V HA 0.646 4.767 4.120 0.001 0.000 0.306 142 V C -1.123 174.755 176.094 -0.360 0.000 1.112 142 V CA -0.679 61.425 62.300 -0.327 0.000 0.917 142 V CB 2.007 33.371 31.823 -0.764 0.000 1.018 142 V HN 1.095 nan 8.190 nan 0.000 0.426 143 K N 5.254 125.479 120.400 -0.291 0.000 2.156 143 K HA 0.769 5.089 4.320 0.001 0.000 0.254 143 K C -1.529 174.890 176.600 -0.302 0.000 0.950 143 K CA -0.526 55.660 56.287 -0.168 0.000 0.849 143 K CB 1.956 34.424 32.500 -0.053 0.000 1.100 143 K HN 0.411 nan 8.250 nan 0.000 0.434 144 F N 0.204 120.187 119.950 0.056 0.000 2.532 144 F HA 0.678 5.206 4.527 0.001 0.000 0.321 144 F C 0.503 176.410 175.800 0.178 0.000 1.089 144 F CA -0.272 57.818 58.000 0.151 0.000 0.926 144 F CB 2.821 41.970 39.000 0.248 0.000 1.168 144 F HN 0.888 nan 8.300 nan 0.000 0.459 145 G N 0.223 109.241 108.800 0.363 0.000 2.506 145 G HA2 0.377 4.337 3.960 0.001 0.000 0.292 145 G HA3 0.377 4.337 3.960 0.001 0.000 0.292 145 G C -1.680 173.400 174.900 0.300 0.000 1.425 145 G CA -0.914 44.360 45.100 0.289 0.000 0.788 145 G HN 0.585 nan 8.290 nan 0.000 0.490 146 S N -0.196 115.678 115.700 0.289 0.000 2.533 146 S HA 0.111 4.582 4.470 0.001 0.000 0.282 146 S C 1.049 175.860 174.600 0.351 0.000 1.304 146 S CA -0.140 58.261 58.200 0.336 0.000 1.063 146 S CB 0.182 63.610 63.200 0.380 0.000 0.881 146 S HN 0.564 nan 8.310 nan 0.000 0.493 147 W N 4.772 126.150 121.300 0.130 0.000 2.409 147 W HA -0.062 4.599 4.660 0.001 0.000 0.299 147 W C 1.404 177.952 176.519 0.048 0.000 1.203 147 W CA 1.776 59.139 57.345 0.031 0.000 1.298 147 W CB -0.084 29.369 29.460 -0.013 0.000 1.127 147 W HN 0.731 nan 8.180 nan 0.000 0.528 148 V N -3.151 116.895 119.914 0.221 0.000 3.605 148 V HA 0.223 4.343 4.120 0.001 0.000 0.284 148 V C -0.554 175.539 176.094 -0.003 0.000 1.386 148 V CA -0.072 62.257 62.300 0.048 0.000 1.053 148 V CB -0.931 30.825 31.823 -0.112 0.000 0.857 148 V HN -0.036 nan 8.190 nan 0.000 0.436 149 Y N 2.595 123.054 120.300 0.265 0.000 2.331 149 Y HA 0.698 5.249 4.550 0.001 0.000 0.338 149 Y C 1.095 176.800 175.900 -0.325 0.000 0.976 149 Y CA -0.323 57.807 58.100 0.049 0.000 1.137 149 Y CB 1.558 40.070 38.460 0.087 0.000 1.172 149 Y HN 0.300 nan 8.280 nan 0.000 0.478 150 S N 0.792 116.165 115.700 -0.544 0.000 2.641 150 S HA 0.260 4.731 4.470 0.001 0.000 0.261 150 S C 1.599 175.960 174.600 -0.399 0.000 1.257 150 S CA -0.247 57.325 58.200 -1.047 0.000 0.983 150 S CB 0.827 63.621 63.200 -0.676 0.000 0.990 150 S HN 0.914 nan 8.310 nan 0.000 0.572 151 G N -0.385 108.170 108.800 -0.409 0.000 2.479 151 G HA2 -0.102 3.858 3.960 0.001 0.000 0.220 151 G HA3 -0.102 3.858 3.960 0.001 0.000 0.220 151 G C 0.725 175.440 174.900 -0.307 0.000 1.115 151 G CA 0.407 45.311 45.100 -0.326 0.000 0.757 151 G HN 0.625 nan 8.290 nan 0.000 0.560 152 F N 0.422 120.309 119.950 -0.105 0.000 2.558 152 F HA 0.197 4.725 4.527 0.001 0.000 0.298 152 F C 2.438 178.210 175.800 -0.045 0.000 1.119 152 F CA 1.006 58.970 58.000 -0.060 0.000 1.451 152 F CB 0.263 39.233 39.000 -0.051 0.000 1.091 152 F HN 0.186 nan 8.300 nan 0.000 0.563 153 E N -0.580 119.682 120.200 0.104 0.000 2.288 153 E HA 0.294 4.645 4.350 0.001 0.000 0.200 153 E C 0.159 176.726 176.600 -0.055 0.000 0.880 153 E CA 0.374 56.799 56.400 0.041 0.000 0.971 153 E CB 0.749 30.545 29.700 0.160 0.000 0.954 153 E HN 0.090 nan 8.360 nan 0.000 0.489 154 I N 1.582 122.141 120.570 -0.018 0.000 2.418 154 I HA 0.267 4.438 4.170 0.001 0.000 0.287 154 I C -1.007 175.110 176.117 0.000 0.000 1.008 154 I CA -0.857 60.439 61.300 -0.005 0.000 1.104 154 I CB 1.702 39.739 38.000 0.062 0.000 1.264 154 I HN -0.022 nan 8.210 nan 0.000 0.438 155 D N 6.413 126.815 120.400 0.004 0.000 2.268 155 D HA 0.657 5.298 4.640 0.001 0.000 0.249 155 D C -0.970 175.356 176.300 0.043 0.000 1.008 155 D CA -0.157 53.845 54.000 0.003 0.000 0.939 155 D CB 1.675 42.468 40.800 -0.013 0.000 1.170 155 D HN 0.267 nan 8.370 nan 0.000 0.468 156 L N 1.463 122.715 121.223 0.049 0.000 2.341 156 L HA 0.588 4.928 4.340 0.001 0.000 0.267 156 L C -0.194 176.712 176.870 0.060 0.000 1.009 156 L CA -0.914 53.970 54.840 0.074 0.000 0.819 156 L CB 1.869 43.987 42.059 0.100 0.000 1.323 156 L HN 0.429 nan 8.230 nan 0.000 0.425 157 K N -0.556 119.883 120.400 0.065 0.000 2.536 157 K HA 0.740 5.060 4.320 0.001 0.000 0.269 157 K C -1.025 175.609 176.600 0.056 0.000 0.965 157 K CA -0.824 55.495 56.287 0.053 0.000 0.860 157 K CB 2.079 34.602 32.500 0.039 0.000 1.423 157 K HN 0.550 nan 8.250 nan 0.000 0.438 158 T N -1.992 112.593 114.554 0.051 0.000 2.950 158 T HA 0.329 4.680 4.350 0.001 0.000 0.288 158 T C -0.166 174.554 174.700 0.032 0.000 1.035 158 T CA -0.634 61.495 62.100 0.047 0.000 1.028 158 T CB 1.446 70.352 68.868 0.063 0.000 1.109 158 T HN 0.531 nan 8.240 nan 0.000 0.514 159 D N 0.406 120.821 120.400 0.025 0.000 2.290 159 D HA 0.109 4.749 4.640 0.001 0.000 0.224 159 D C 0.884 177.197 176.300 0.022 0.000 0.967 159 D CA 1.047 55.058 54.000 0.018 0.000 0.893 159 D CB 0.115 40.922 40.800 0.011 0.000 1.037 159 D HN 0.659 nan 8.370 nan 0.000 0.477 160 T N 0.015 114.586 114.554 0.027 0.000 2.885 160 T HA 0.187 4.537 4.350 0.001 0.000 0.285 160 T C -0.331 174.392 174.700 0.039 0.000 1.019 160 T CA -0.728 61.390 62.100 0.029 0.000 1.010 160 T CB 1.637 70.520 68.868 0.026 0.000 1.022 160 T HN -0.296 nan 8.240 nan 0.000 0.466 161 D N 2.422 122.842 120.400 0.034 0.000 2.328 161 D HA 0.124 4.765 4.640 0.001 0.000 0.226 161 D C 0.074 176.396 176.300 0.036 0.000 1.066 161 D CA 0.345 54.368 54.000 0.039 0.000 0.861 161 D CB 0.529 41.346 40.800 0.029 0.000 0.912 161 D HN 0.402 nan 8.370 nan 0.000 0.521 162 Q N 0.333 120.154 119.800 0.035 0.000 2.290 162 Q HA 0.278 4.618 4.340 0.001 0.000 0.259 162 Q C -0.729 175.297 176.000 0.042 0.000 0.941 162 Q CA -0.484 55.337 55.803 0.030 0.000 0.912 162 Q CB 1.937 30.688 28.738 0.023 0.000 1.244 162 Q HN -0.173 nan 8.270 nan 0.000 0.441 163 V N 3.500 123.437 119.914 0.040 0.000 2.637 163 V HA 0.022 4.142 4.120 0.001 0.000 0.296 163 V C 0.214 176.334 176.094 0.044 0.000 1.046 163 V CA -0.267 62.066 62.300 0.056 0.000 1.066 163 V CB 1.123 32.964 31.823 0.030 0.000 0.968 163 V HN 0.744 nan 8.190 nan 0.000 0.483 164 D N 4.150 124.583 120.400 0.055 0.000 2.358 164 D HA 0.137 4.777 4.640 0.001 0.000 0.258 164 D C 0.436 176.762 176.300 0.042 0.000 1.223 164 D CA 0.262 54.288 54.000 0.045 0.000 0.886 164 D CB 0.898 41.728 40.800 0.049 0.000 1.120 164 D HN 0.470 nan 8.370 nan 0.000 0.482 165 L N 2.837 124.085 121.223 0.042 0.000 2.808 165 L HA 0.021 4.361 4.340 0.001 0.000 0.246 165 L C 2.057 178.981 176.870 0.090 0.000 1.153 165 L CA -0.093 54.784 54.840 0.062 0.000 0.956 165 L CB 0.135 42.198 42.059 0.008 0.000 1.270 165 L HN 0.312 nan 8.230 nan 0.000 0.528 166 S N -1.483 114.258 115.700 0.068 0.000 2.474 166 S HA -0.072 4.399 4.470 0.001 0.000 0.235 166 S C 1.448 176.095 174.600 0.079 0.000 0.997 166 S CA 0.903 59.143 58.200 0.067 0.000 0.949 166 S CB -0.121 63.111 63.200 0.054 0.000 0.766 166 S HN 0.386 nan 8.310 nan 0.000 0.517 167 S N -0.502 115.245 115.700 0.080 0.000 2.629 167 S HA 0.286 4.756 4.470 0.001 0.000 0.236 167 S C -0.088 174.567 174.600 0.091 0.000 1.010 167 S CA -0.759 57.484 58.200 0.071 0.000 0.981 167 S CB -0.487 62.735 63.200 0.037 0.000 0.919 167 S HN 0.556 nan 8.310 nan 0.000 0.514 168 Y N 3.212 123.526 120.300 0.024 0.000 2.712 168 Y HA 0.074 4.625 4.550 0.001 0.000 0.333 168 Y C 0.247 176.212 175.900 0.107 0.000 1.225 168 Y CA -0.731 57.400 58.100 0.052 0.000 1.499 168 Y CB 0.081 38.565 38.460 0.039 0.000 1.288 168 Y HN 0.346 nan 8.280 nan 0.000 0.575 169 Y N 6.445 126.383 120.300 -0.603 0.000 2.677 169 Y HA 0.232 4.783 4.550 0.001 0.000 0.335 169 Y C 0.910 176.717 175.900 -0.155 0.000 1.162 169 Y CA -0.461 57.436 58.100 -0.337 0.000 1.483 169 Y CB 0.537 38.779 38.460 -0.364 0.000 1.209 169 Y HN 0.770 nan 8.280 nan 0.000 0.528 170 A N 3.540 126.157 122.820 -0.339 0.000 2.067 170 A HA -0.060 4.261 4.320 0.001 0.000 0.219 170 A C 1.608 178.929 177.584 -0.438 0.000 1.158 170 A CA 1.505 53.390 52.037 -0.252 0.000 0.661 170 A CB -0.290 18.634 19.000 -0.127 0.000 0.801 170 A HN 0.628 nan 8.150 nan 0.000 0.452 171 S N -0.196 114.886 115.700 -1.030 0.000 2.588 171 S HA 0.239 4.709 4.470 0.001 0.000 0.245 171 S C 0.486 174.728 174.600 -0.597 0.000 1.021 171 S CA -0.088 57.676 58.200 -0.726 0.000 1.006 171 S CB -0.039 62.844 63.200 -0.528 0.000 0.830 171 S HN 0.477 nan 8.310 nan 0.000 0.468 172 S N 1.675 117.101 115.700 -0.456 0.000 2.576 172 S HA 0.123 4.593 4.470 0.001 0.000 0.272 172 S C 1.421 176.022 174.600 0.001 0.000 1.352 172 S CA -0.230 57.985 58.200 0.024 0.000 1.021 172 S CB 0.420 63.704 63.200 0.140 0.000 0.887 172 S HN 0.203 nan 8.310 nan 0.000 0.542 173 K N 1.504 121.882 120.400 -0.037 0.000 2.283 173 K HA -0.022 4.299 4.320 0.001 0.000 0.202 173 K C -0.394 175.922 176.600 -0.473 0.000 1.048 173 K CA 1.185 57.272 56.287 -0.334 0.000 0.948 173 K CB -0.255 31.899 32.500 -0.578 0.000 0.742 173 K HN 0.633 nan 8.250 nan 0.000 0.458 174 Y N 1.355 121.776 120.300 0.201 0.000 2.350 174 Y HA 0.188 4.738 4.550 0.001 0.000 0.338 174 Y C 0.099 176.160 175.900 0.268 0.000 0.961 174 Y CA -1.530 56.722 58.100 0.254 0.000 1.100 174 Y CB 1.255 39.919 38.460 0.339 0.000 1.179 174 Y HN -0.009 nan 8.280 nan 0.000 0.454 175 E N 2.699 123.082 120.200 0.305 0.000 2.277 175 E HA 0.491 4.841 4.350 0.001 0.000 0.274 175 E C -0.936 175.715 176.600 0.086 0.000 1.022 175 E CA -0.790 55.708 56.400 0.163 0.000 0.853 175 E CB 1.390 31.147 29.700 0.095 0.000 1.086 175 E HN 0.346 nan 8.360 nan 0.000 0.397 176 I N 4.017 124.502 120.570 -0.141 0.000 2.325 176 I HA 0.032 4.202 4.170 0.001 0.000 0.291 176 I C 1.032 177.114 176.117 -0.057 0.000 1.019 176 I CA -0.290 60.920 61.300 -0.151 0.000 1.302 176 I CB 0.638 38.385 38.000 -0.421 0.000 1.401 176 I HN 0.800 nan 8.210 nan 0.000 0.485 177 L N 4.417 125.646 121.223 0.010 0.000 2.102 177 L HA 0.019 4.360 4.340 0.001 0.000 0.202 177 L C 0.833 177.699 176.870 -0.007 0.000 1.076 177 L CA 0.764 55.606 54.840 0.003 0.000 0.761 177 L CB -0.220 41.846 42.059 0.012 0.000 0.921 177 L HN 0.791 nan 8.230 nan 0.000 0.444 178 S N -1.399 114.302 115.700 0.001 0.000 2.588 178 S HA 0.796 5.267 4.470 0.001 0.000 0.269 178 S C -1.051 173.545 174.600 -0.007 0.000 1.157 178 S CA -0.426 57.770 58.200 -0.007 0.000 0.824 178 S CB 2.510 65.711 63.200 0.001 0.000 1.126 178 S HN 0.110 nan 8.310 nan 0.000 0.464 179 A N 1.361 124.171 122.820 -0.016 0.000 2.466 179 A HA 0.812 5.133 4.320 0.001 0.000 0.284 179 A C -0.283 177.293 177.584 -0.013 0.000 1.049 179 A CA -0.284 51.740 52.037 -0.022 0.000 0.760 179 A CB 1.007 19.980 19.000 -0.045 0.000 1.274 179 A HN 1.731 nan 8.150 nan 0.000 0.412 180 T N -0.167 114.379 114.554 -0.013 0.000 2.924 180 T HA 0.778 5.129 4.350 0.001 0.000 0.291 180 T C -0.723 173.973 174.700 -0.007 0.000 1.045 180 T CA -0.668 61.431 62.100 -0.001 0.000 1.015 180 T CB 1.690 70.561 68.868 0.005 0.000 1.103 180 T HN 0.996 nan 8.240 nan 0.000 0.496 181 Q N 0.638 120.452 119.800 0.024 0.000 2.292 181 Q HA 0.633 4.973 4.340 0.001 0.000 0.270 181 Q C -1.559 174.477 176.000 0.059 0.000 1.024 181 Q CA -0.884 54.948 55.803 0.048 0.000 0.768 181 Q CB 1.919 30.738 28.738 0.134 0.000 1.250 181 Q HN 0.631 nan 8.270 nan 0.000 0.447 182 T N 2.056 116.642 114.554 0.053 0.000 2.879 182 T HA 0.364 4.714 4.350 0.001 0.000 0.290 182 T C -0.758 173.977 174.700 0.058 0.000 0.993 182 T CA -0.729 61.400 62.100 0.047 0.000 0.975 182 T CB 1.624 70.508 68.868 0.027 0.000 0.981 182 T HN 0.586 nan 8.240 nan 0.000 0.439 183 R N 2.685 123.220 120.500 0.058 0.000 2.489 183 R HA 0.264 4.604 4.340 0.001 0.000 0.287 183 R C -0.435 175.889 176.300 0.039 0.000 1.053 183 R CA 0.221 56.356 56.100 0.059 0.000 1.036 183 R CB 0.440 30.770 30.300 0.051 0.000 0.966 183 R HN 0.648 nan 8.270 nan 0.000 0.432 184 Q N 2.095 121.919 119.800 0.040 0.000 2.484 184 Q HA 0.503 4.844 4.340 0.001 0.000 0.285 184 Q C -1.404 174.609 176.000 0.021 0.000 1.097 184 Q CA -1.205 54.611 55.803 0.022 0.000 0.802 184 Q CB 2.905 31.649 28.738 0.011 0.000 1.444 184 Q HN 0.358 nan 8.270 nan 0.000 0.429 185 V N 1.152 121.069 119.914 0.006 0.000 2.588 185 V HA 0.489 4.610 4.120 0.001 0.000 0.304 185 V C -0.808 175.281 176.094 -0.009 0.000 1.042 185 V CA -0.659 61.641 62.300 -0.000 0.000 0.877 185 V CB 1.705 33.520 31.823 -0.014 0.000 0.996 185 V HN 0.715 nan 8.190 nan 0.000 0.425 186 Q N 1.397 121.183 119.800 -0.023 0.000 2.418 186 Q HA 0.581 4.922 4.340 0.001 0.000 0.282 186 Q C -1.646 174.221 176.000 -0.220 0.000 1.044 186 Q CA -0.851 54.873 55.803 -0.131 0.000 0.813 186 Q CB 3.040 31.628 28.738 -0.251 0.000 1.428 186 Q HN 0.843 nan 8.270 nan 0.000 0.402 187 H N -0.304 118.534 119.070 -0.387 0.000 2.533 187 H HA 0.578 5.135 4.556 0.001 0.000 0.343 187 H C -1.378 173.561 175.328 -0.648 0.000 1.160 187 H CA -0.042 55.840 56.048 -0.276 0.000 1.218 187 H CB 0.959 30.644 29.762 -0.128 0.000 1.566 187 H HN 0.410 nan 8.280 nan 0.000 0.522 188 Y N -0.517 119.814 120.300 0.051 0.000 2.545 188 Y HA 0.167 4.717 4.550 0.001 0.000 0.348 188 Y C 1.312 177.209 175.900 -0.006 0.000 1.002 188 Y CA -0.758 57.313 58.100 -0.048 0.000 1.039 188 Y CB 2.152 40.473 38.460 -0.232 0.000 1.271 188 Y HN 0.613 nan 8.280 nan 0.000 0.467 189 S N 0.228 116.003 115.700 0.126 0.000 2.383 189 S HA -0.242 4.228 4.470 0.001 0.000 0.229 189 S C 2.018 176.659 174.600 0.069 0.000 1.030 189 S CA 1.865 60.111 58.200 0.077 0.000 1.002 189 S CB -0.523 62.712 63.200 0.058 0.000 0.829 189 S HN 0.929 nan 8.310 nan 0.000 0.467 190 C N 0.290 119.620 119.300 0.050 0.000 2.411 190 C HA 0.086 4.546 4.460 0.001 0.000 0.279 190 C C 1.137 176.167 174.990 0.067 0.000 1.288 190 C CA -1.239 57.797 59.018 0.030 0.000 1.764 190 C CB -1.770 25.952 27.740 -0.031 0.000 1.974 190 C HN 0.513 nan 8.230 nan 0.000 0.498 191 C N 0.357 119.725 119.300 0.112 0.000 2.609 191 C HA 0.502 4.963 4.460 0.001 0.000 0.313 191 C C -1.311 173.804 174.990 0.209 0.000 1.175 191 C CA -0.608 58.510 59.018 0.166 0.000 1.434 191 C CB 1.500 29.392 27.740 0.253 0.000 2.005 191 C HN 0.257 nan 8.230 nan 0.000 0.471 192 P HA -0.026 nan 4.420 nan 0.000 0.221 192 P C -0.027 177.451 177.300 0.296 0.000 1.150 192 P CA 1.187 64.426 63.100 0.232 0.000 0.800 192 P CB 0.237 32.032 31.700 0.158 0.000 0.787 193 E N 1.682 122.027 120.200 0.243 0.000 2.331 193 E HA 0.224 4.575 4.350 0.001 0.000 0.272 193 E C -2.165 174.403 176.600 -0.053 0.000 1.036 193 E CA -2.311 54.215 56.400 0.210 0.000 0.864 193 E CB -0.492 29.394 29.700 0.310 0.000 1.035 193 E HN 0.252 nan 8.360 nan 0.000 0.408 194 P HA 0.056 nan 4.420 nan 0.000 0.274 194 P C -1.134 176.077 177.300 -0.149 0.000 1.231 194 P CA -0.091 62.719 63.100 -0.482 0.000 0.790 194 P CB 0.449 31.853 31.700 -0.493 0.000 0.951 195 Y N 0.625 120.880 120.300 -0.075 0.000 2.446 195 Y HA 0.360 4.910 4.550 0.001 0.000 0.338 195 Y C 0.748 176.663 175.900 0.025 0.000 1.055 195 Y CA -1.179 56.931 58.100 0.016 0.000 1.101 195 Y CB 1.507 40.000 38.460 0.055 0.000 1.221 195 Y HN 0.113 nan 8.280 nan 0.000 0.460 196 I N 3.624 124.265 120.570 0.119 0.000 2.428 196 I HA 0.243 4.414 4.170 0.001 0.000 0.296 196 I C -0.278 175.923 176.117 0.141 0.000 0.985 196 I CA -0.629 60.724 61.300 0.089 0.000 1.260 196 I CB 1.032 39.057 38.000 0.041 0.000 1.389 196 I HN 0.677 nan 8.210 nan 0.000 0.484 197 D N 4.469 124.942 120.400 0.122 0.000 2.581 197 D HA 0.442 5.083 4.640 0.001 0.000 0.232 197 D C -1.337 175.049 176.300 0.143 0.000 1.143 197 D CA -0.481 53.606 54.000 0.145 0.000 0.881 197 D CB 2.815 43.683 40.800 0.113 0.000 1.500 197 D HN 0.139 nan 8.370 nan 0.000 0.458 198 V N 1.536 121.575 119.914 0.209 0.000 2.347 198 V HA 0.232 4.353 4.120 0.001 0.000 0.280 198 V C -0.111 176.094 176.094 0.185 0.000 1.021 198 V CA -0.768 61.657 62.300 0.207 0.000 0.847 198 V CB 0.787 32.786 31.823 0.295 0.000 0.990 198 V HN 0.552 nan 8.190 nan 0.000 0.444 199 N N 4.258 123.011 118.700 0.088 0.000 2.419 199 N HA 0.368 5.109 4.740 0.001 0.000 0.264 199 N C -0.907 174.589 175.510 -0.023 0.000 1.031 199 N CA -0.410 52.654 53.050 0.024 0.000 0.951 199 N CB 1.301 39.791 38.487 0.005 0.000 1.101 199 N HN 0.559 nan 8.380 nan 0.000 0.488 200 L N 5.382 126.548 121.223 -0.096 0.000 2.255 200 L HA 0.511 4.851 4.340 0.001 0.000 0.289 200 L C -1.325 175.466 176.870 -0.130 0.000 1.046 200 L CA -0.562 54.166 54.840 -0.187 0.000 0.816 200 L CB 0.878 42.693 42.059 -0.405 0.000 1.197 200 L HN 0.287 nan 8.230 nan 0.000 0.427 201 V N 6.243 126.115 119.914 -0.071 0.000 2.384 201 V HA 0.532 4.653 4.120 0.001 0.000 0.287 201 V C -0.324 175.769 176.094 -0.000 0.000 1.020 201 V CA -0.615 61.674 62.300 -0.018 0.000 0.850 201 V CB 1.668 33.492 31.823 0.002 0.000 0.987 201 V HN 0.517 nan 8.190 nan 0.000 0.436 202 V N 5.154 125.097 119.914 0.049 0.000 2.487 202 V HA 0.472 4.593 4.120 0.001 0.000 0.298 202 V C -0.087 176.144 176.094 0.228 0.000 1.028 202 V CA -0.942 61.413 62.300 0.092 0.000 0.860 202 V CB 1.884 33.730 31.823 0.038 0.000 0.991 202 V HN 0.770 nan 8.190 nan 0.000 0.427 203 K N 4.963 125.469 120.400 0.178 0.000 2.235 203 K HA 0.747 5.067 4.320 0.001 0.000 0.266 203 K C -1.119 175.624 176.600 0.239 0.000 0.980 203 K CA -0.335 56.048 56.287 0.160 0.000 0.849 203 K CB 1.460 33.990 32.500 0.049 0.000 1.098 203 K HN 0.665 nan 8.250 nan 0.000 0.445 204 F N 0.493 120.435 119.950 -0.012 0.000 2.686 204 F HA 0.640 5.167 4.527 0.001 0.000 0.311 204 F C -1.095 174.735 175.800 0.050 0.000 1.128 204 F CA -1.305 56.700 58.000 0.008 0.000 0.946 204 F CB 1.263 40.265 39.000 0.004 0.000 1.336 204 F HN 0.457 nan 8.300 nan 0.000 0.457 205 R N 0.053 120.649 120.500 0.160 0.000 2.752 205 R HA 0.497 4.838 4.340 0.001 0.000 0.271 205 R C -1.738 174.745 176.300 0.306 0.000 1.026 205 R CA -1.100 55.066 56.100 0.110 0.000 0.901 205 R CB 1.730 32.042 30.300 0.020 0.000 1.243 205 R HN 0.768 nan 8.270 nan 0.000 0.463 206 E N 1.437 121.775 120.200 0.230 0.000 2.373 206 E HA 0.127 4.478 4.350 0.001 0.000 0.267 206 E C -0.198 176.429 176.600 0.045 0.000 1.032 206 E CA -0.301 56.161 56.400 0.104 0.000 0.889 206 E CB 1.030 30.754 29.700 0.040 0.000 0.984 206 E HN 0.232 nan 8.360 nan 0.000 0.425 207 R N 0.000 120.497 120.500 -0.005 0.000 2.786 207 R HA 0.000 4.341 4.340 0.001 0.000 0.208 207 R CA 0.000 56.101 56.100 0.001 0.000 0.921 207 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535