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 3f1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAAAA DATA SEQUENCE AAYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 K N 4.770 125.244 120.400 0.125 0.000 2.535 2 K HA 0.761 5.074 4.320 -0.011 0.000 0.251 2 K C -1.809 174.926 176.600 0.225 0.000 0.942 2 K CA -0.465 55.862 56.287 0.066 0.000 0.798 2 K CB 2.333 34.859 32.500 0.044 0.000 1.267 2 K HN 0.527 nan 8.250 nan 0.000 0.434 3 F N -1.822 118.175 119.950 0.078 0.000 2.668 3 F HA 0.638 5.160 4.527 -0.009 0.000 0.309 3 F C -1.083 174.770 175.800 0.088 0.000 1.117 3 F CA -0.850 57.208 58.000 0.098 0.000 0.951 3 F CB 1.925 40.964 39.000 0.065 0.000 1.323 3 F HN 0.163 nan 8.300 nan 0.000 0.451 4 T N 2.295 117.044 114.554 0.325 0.000 2.848 4 T HA 0.666 5.010 4.350 -0.011 0.000 0.285 4 T C -1.612 173.262 174.700 0.291 0.000 0.995 4 T CA -0.713 61.518 62.100 0.217 0.000 0.970 4 T CB 1.645 70.589 68.868 0.126 0.000 0.976 4 T HN 0.834 nan 8.240 nan 0.000 0.441 5 V N 2.816 122.902 119.914 0.286 0.000 2.932 5 V HA 0.415 4.528 4.120 -0.011 0.000 0.307 5 V C -0.844 175.343 176.094 0.156 0.000 1.147 5 V CA -0.969 61.484 62.300 0.255 0.000 0.951 5 V CB 2.202 34.204 31.823 0.298 0.000 1.031 5 V HN 0.948 nan 8.190 nan 0.000 0.426 6 E N 4.260 124.511 120.200 0.085 0.000 2.480 6 E HA 0.014 4.357 4.350 -0.011 0.000 0.258 6 E C 1.061 177.619 176.600 -0.070 0.000 0.984 6 E CA 0.285 56.633 56.400 -0.086 0.000 0.930 6 E CB 0.623 30.089 29.700 -0.391 0.000 0.936 6 E HN 0.596 nan 8.360 nan 0.000 0.466 7 R N 3.961 124.435 120.500 -0.043 0.000 2.140 7 R HA -0.314 4.020 4.340 -0.011 0.000 0.250 7 R C 1.810 178.082 176.300 -0.047 0.000 1.150 7 R CA 2.309 58.391 56.100 -0.030 0.000 0.966 7 R CB -0.042 30.237 30.300 -0.035 0.000 0.869 7 R HN 0.696 nan 8.270 nan 0.000 0.445 8 E N -0.408 119.716 120.200 -0.126 0.000 2.086 8 E HA -0.257 4.086 4.350 -0.011 0.000 0.200 8 E C 1.628 178.204 176.600 -0.041 0.000 1.012 8 E CA 2.076 58.400 56.400 -0.126 0.000 0.812 8 E CB -0.135 29.413 29.700 -0.253 0.000 0.743 8 E HN 0.679 nan 8.360 nan 0.000 0.453 9 H N -0.872 118.215 119.070 0.028 0.000 2.524 9 H HA 0.025 4.575 4.556 -0.009 0.000 0.282 9 H C 1.804 177.139 175.328 0.011 0.000 1.016 9 H CA 0.539 56.596 56.048 0.014 0.000 1.270 9 H CB 0.269 30.031 29.762 0.001 0.000 1.394 9 H HN 0.192 nan 8.280 nan 0.000 0.568 10 L N -0.064 121.230 121.223 0.119 0.000 2.354 10 L HA -0.014 4.319 4.340 -0.011 0.000 0.212 10 L C 1.822 178.733 176.870 0.068 0.000 1.091 10 L CA 0.150 55.037 54.840 0.080 0.000 0.828 10 L CB 0.010 42.110 42.059 0.068 0.000 0.973 10 L HN 0.280 nan 8.230 nan 0.000 0.461 11 L N 0.746 122.022 121.223 0.088 0.000 1.989 11 L HA -0.263 4.071 4.340 -0.011 0.000 0.211 11 L C 2.794 179.722 176.870 0.097 0.000 1.071 11 L CA 1.975 56.895 54.840 0.133 0.000 0.749 11 L CB -0.618 41.517 42.059 0.127 0.000 0.890 11 L HN 0.355 nan 8.230 nan 0.000 0.431 12 K N -0.010 120.453 120.400 0.105 0.000 2.025 12 K HA -0.110 4.203 4.320 -0.011 0.000 0.207 12 K C -0.575 176.109 176.600 0.140 0.000 1.049 12 K CA 1.066 57.418 56.287 0.108 0.000 0.933 12 K CB -1.429 31.165 32.500 0.157 0.000 0.714 12 K HN 0.162 nan 8.250 nan 0.000 0.438 13 P HA -0.170 nan 4.420 nan 0.000 0.216 13 P C 1.546 178.861 177.300 0.025 0.000 1.157 13 P CA 1.316 64.548 63.100 0.220 0.000 0.880 13 P CB -0.040 31.694 31.700 0.056 0.000 0.791 14 L N -1.038 120.108 121.223 -0.129 0.000 2.046 14 L HA -0.217 4.116 4.340 -0.011 0.000 0.208 14 L C 2.837 179.249 176.870 -0.764 0.000 1.077 14 L CA 1.549 56.161 54.840 -0.380 0.000 0.747 14 L CB -0.845 40.981 42.059 -0.387 0.000 0.896 14 L HN 0.027 nan 8.230 nan 0.000 0.432 15 Q N -0.476 118.845 119.800 -0.798 0.000 2.096 15 Q HA -0.303 4.031 4.340 -0.011 0.000 0.204 15 Q C 2.279 178.110 176.000 -0.282 0.000 0.982 15 Q CA 1.831 57.271 55.803 -0.604 0.000 0.850 15 Q CB 0.053 28.674 28.738 -0.195 0.000 0.901 15 Q HN 0.297 nan 8.270 nan 0.000 0.422 16 Q N -0.321 119.372 119.800 -0.178 0.000 2.020 16 Q HA -0.123 4.210 4.340 -0.011 0.000 0.202 16 Q C 1.971 177.938 176.000 -0.055 0.000 0.982 16 Q CA 1.926 57.654 55.803 -0.124 0.000 0.838 16 Q CB -0.142 28.537 28.738 -0.099 0.000 0.899 16 Q HN 0.470 nan 8.270 nan 0.000 0.423 17 V N -2.653 117.243 119.914 -0.030 0.000 3.541 17 V HA 0.155 4.268 4.120 -0.011 0.000 0.267 17 V C 1.769 177.867 176.094 0.007 0.000 1.213 17 V CA 1.378 63.694 62.300 0.026 0.000 1.149 17 V CB 0.311 32.164 31.823 0.052 0.000 0.822 17 V HN 0.205 nan 8.190 nan 0.000 0.462 18 S N 0.076 115.732 115.700 -0.074 0.000 2.483 18 S HA 0.532 4.995 4.470 -0.011 0.000 0.221 18 S C 0.949 175.557 174.600 0.014 0.000 1.030 18 S CA 0.641 58.816 58.200 -0.041 0.000 0.925 18 S CB 0.119 63.224 63.200 -0.158 0.000 0.795 18 S HN 0.993 nan 8.310 nan 0.000 0.511 19 G N 0.981 109.779 108.800 -0.004 0.000 2.760 19 G HA2 0.511 4.465 3.960 -0.011 0.000 0.296 19 G HA3 0.511 4.465 3.960 -0.011 0.000 0.296 19 G C -3.082 171.831 174.900 0.022 0.000 1.427 19 G CA -1.133 43.988 45.100 0.035 0.000 1.109 19 G HN -0.071 nan 8.290 nan 0.000 0.553 20 P HA -0.175 nan 4.420 nan 0.000 0.015 20 P C -0.108 177.226 177.300 0.058 0.000 0.490 20 P CA 0.580 63.705 63.100 0.042 0.000 1.035 20 P CB -0.334 31.393 31.700 0.046 0.000 1.905 21 L N 0.980 122.238 121.223 0.058 0.000 2.367 21 L HA 0.502 4.835 4.340 -0.011 0.000 0.275 21 L C 1.647 178.550 176.870 0.055 0.000 1.129 21 L CA 1.977 56.858 54.840 0.068 0.000 0.839 21 L CB 0.182 42.279 42.059 0.063 0.000 1.133 21 L HN 0.625 nan 8.230 nan 0.000 0.453 22 G N 2.945 111.779 108.800 0.058 0.000 2.525 22 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.248 22 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.248 22 G C 0.557 175.489 174.900 0.054 0.000 1.238 22 G CA -0.106 45.024 45.100 0.050 0.000 0.926 22 G HN 1.025 nan 8.290 nan 0.000 0.574 23 G N -0.673 108.155 108.800 0.046 0.000 3.079 23 G HA2 0.573 4.526 3.960 -0.011 0.000 0.233 23 G HA3 0.573 4.526 3.960 -0.011 0.000 0.233 23 G C 0.668 175.590 174.900 0.036 0.000 1.062 23 G CA 1.179 46.303 45.100 0.039 0.000 0.809 23 G HN 1.988 nan 8.290 nan 0.000 0.535 24 R N -1.950 118.573 120.500 0.039 0.000 2.180 24 R HA -0.057 4.276 4.340 -0.011 0.000 0.454 24 R C -2.609 173.711 176.300 0.034 0.000 0.594 24 R CA -0.563 55.558 56.100 0.035 0.000 1.179 24 R CB -2.675 27.643 30.300 0.030 0.000 1.945 24 R HN 0.130 nan 8.270 nan 0.000 0.393 25 P HA -0.093 nan 4.420 nan 0.000 0.252 25 P C 0.576 177.890 177.300 0.024 0.000 1.126 25 P CA 0.913 64.032 63.100 0.031 0.000 0.777 25 P CB 0.942 32.665 31.700 0.038 0.000 0.711 26 T N 2.121 116.686 114.554 0.018 0.000 3.072 26 T HA -0.014 4.329 4.350 -0.011 0.000 0.266 26 T C 0.533 175.239 174.700 0.010 0.000 1.127 26 T CA 0.346 62.455 62.100 0.015 0.000 1.107 26 T CB -0.219 68.657 68.868 0.013 0.000 0.910 26 T HN 0.103 nan 8.240 nan 0.000 0.513 27 L N 3.210 124.436 121.223 0.005 0.000 2.295 27 L HA 0.446 4.779 4.340 -0.011 0.000 0.281 27 L C -1.752 175.119 176.870 0.002 0.000 1.018 27 L CA -2.481 52.358 54.840 -0.003 0.000 0.841 27 L CB 1.709 43.757 42.059 -0.018 0.000 1.218 27 L HN -0.203 nan 8.230 nan 0.000 0.424 28 P HA -0.245 nan 4.420 nan 0.000 0.216 28 P C 1.707 179.030 177.300 0.038 0.000 1.154 28 P CA 1.479 64.595 63.100 0.027 0.000 0.865 28 P CB 0.337 32.053 31.700 0.028 0.000 0.789 29 I N -0.953 119.631 120.570 0.024 0.000 2.454 29 I HA -0.186 3.978 4.170 -0.011 0.000 0.254 29 I C 2.053 178.192 176.117 0.038 0.000 1.156 29 I CA 1.103 62.428 61.300 0.042 0.000 1.433 29 I CB -0.331 37.669 38.000 0.001 0.000 1.082 29 I HN -0.201 nan 8.210 nan 0.000 0.432 30 L N 0.056 121.271 121.223 -0.013 0.000 2.478 30 L HA 0.044 4.378 4.340 -0.011 0.000 0.223 30 L C 2.088 179.002 176.870 0.073 0.000 1.140 30 L CA 0.703 55.536 54.840 -0.012 0.000 0.842 30 L CB -0.795 41.242 42.059 -0.037 0.000 0.953 30 L HN 0.361 nan 8.230 nan 0.000 0.452 31 G N -0.988 107.863 108.800 0.085 0.000 3.141 31 G HA2 0.017 3.971 3.960 -0.011 0.000 0.218 31 G HA3 0.017 3.971 3.960 -0.011 0.000 0.218 31 G C 0.224 175.204 174.900 0.134 0.000 1.170 31 G CA -0.228 44.933 45.100 0.101 0.000 0.769 31 G HN 0.191 nan 8.290 nan 0.000 0.546 32 N N -0.179 118.632 118.700 0.184 0.000 2.430 32 N HA 0.605 5.338 4.740 -0.011 0.000 0.298 32 N C -0.642 175.014 175.510 0.244 0.000 1.130 32 N CA -0.481 52.688 53.050 0.198 0.000 0.894 32 N CB 1.862 40.475 38.487 0.210 0.000 1.209 32 N HN -0.085 nan 8.380 nan 0.000 0.503 33 L N 1.342 122.616 121.223 0.086 0.000 2.309 33 L HA 0.474 4.808 4.340 -0.011 0.000 0.282 33 L C -0.459 176.221 176.870 -0.317 0.000 1.036 33 L CA -1.124 53.688 54.840 -0.048 0.000 0.806 33 L CB 1.270 43.334 42.059 0.009 0.000 1.220 33 L HN 0.267 nan 8.230 nan 0.000 0.429 34 L N 4.411 125.224 121.223 -0.683 0.000 2.290 34 L HA 0.420 4.753 4.340 -0.011 0.000 0.284 34 L C -0.739 175.917 176.870 -0.358 0.000 1.078 34 L CA 0.306 54.701 54.840 -0.741 0.000 0.815 34 L CB 0.593 41.960 42.059 -1.152 0.000 1.162 34 L HN 0.399 nan 8.230 nan 0.000 0.435 35 L N 5.857 126.930 121.223 -0.251 0.000 2.307 35 L HA 0.550 4.884 4.340 -0.011 0.000 0.284 35 L C -0.423 176.371 176.870 -0.127 0.000 1.023 35 L CA -0.508 54.238 54.840 -0.156 0.000 0.810 35 L CB 1.525 43.527 42.059 -0.095 0.000 1.231 35 L HN 0.641 nan 8.230 nan 0.000 0.423 36 Q N 2.703 122.427 119.800 -0.126 0.000 2.304 36 Q HA 0.508 4.841 4.340 -0.011 0.000 0.270 36 Q C -1.358 174.581 176.000 -0.103 0.000 1.035 36 Q CA -0.633 55.113 55.803 -0.094 0.000 0.781 36 Q CB 3.456 32.135 28.738 -0.098 0.000 1.261 36 Q HN 0.347 nan 8.270 nan 0.000 0.444 37 V N 1.591 121.475 119.914 -0.049 0.000 2.370 37 V HA 0.914 5.028 4.120 -0.011 0.000 0.283 37 V C -0.421 175.663 176.094 -0.016 0.000 1.023 37 V CA -0.342 61.928 62.300 -0.050 0.000 0.857 37 V CB 1.132 32.983 31.823 0.045 0.000 0.985 37 V HN 0.865 nan 8.190 nan 0.000 0.443 38 A N 3.118 125.913 122.820 -0.041 0.000 2.605 38 A HA 0.621 4.934 4.320 -0.011 0.000 0.294 38 A C -0.268 177.300 177.584 -0.027 0.000 1.062 38 A CA -0.588 51.441 52.037 -0.013 0.000 0.682 38 A CB 1.045 20.030 19.000 -0.024 0.000 1.278 38 A HN 0.766 nan 8.150 nan 0.000 0.410 39 D N 0.569 120.972 120.400 0.005 0.000 2.903 39 D HA 0.013 4.646 4.640 -0.011 0.000 0.210 39 D C 1.389 177.675 176.300 -0.022 0.000 1.263 39 D CA 2.984 56.988 54.000 0.007 0.000 0.661 39 D CB -0.943 39.852 40.800 -0.009 0.000 0.936 39 D HN 2.270 nan 8.370 nan 0.000 0.392 40 G N 0.344 109.138 108.800 -0.010 0.000 2.155 40 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.257 40 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.257 40 G C 0.448 175.188 174.900 -0.267 0.000 0.983 40 G CA 0.625 45.651 45.100 -0.123 0.000 0.676 40 G HN 0.696 nan 8.290 nan 0.000 0.528 41 T N -0.118 114.291 114.554 -0.241 0.000 2.900 41 T HA 0.596 4.940 4.350 -0.011 0.000 0.295 41 T C -0.519 174.016 174.700 -0.276 0.000 1.044 41 T CA -0.519 61.435 62.100 -0.242 0.000 0.995 41 T CB 2.372 71.137 68.868 -0.171 0.000 1.072 41 T HN 0.746 nan 8.240 nan 0.000 0.473 42 L N 2.420 123.448 121.223 -0.324 0.000 2.289 42 L HA 0.715 5.049 4.340 -0.011 0.000 0.285 42 L C -0.427 176.284 176.870 -0.264 0.000 1.049 42 L CA 0.289 54.909 54.840 -0.367 0.000 0.804 42 L CB 1.130 42.834 42.059 -0.593 0.000 1.195 42 L HN 0.577 nan 8.230 nan 0.000 0.428 43 S N 5.814 121.385 115.700 -0.214 0.000 2.482 43 S HA 0.718 5.181 4.470 -0.011 0.000 0.303 43 S C -1.035 173.474 174.600 -0.152 0.000 1.091 43 S CA -0.642 57.456 58.200 -0.169 0.000 1.057 43 S CB 1.379 64.496 63.200 -0.138 0.000 1.031 43 S HN 0.459 nan 8.310 nan 0.000 0.485 44 L N 3.132 124.284 121.223 -0.119 0.000 2.333 44 L HA 0.576 4.910 4.340 -0.011 0.000 0.280 44 L C -0.219 176.615 176.870 -0.060 0.000 1.004 44 L CA -0.351 54.438 54.840 -0.084 0.000 0.820 44 L CB 1.211 43.252 42.059 -0.030 0.000 1.247 44 L HN 0.581 nan 8.230 nan 0.000 0.416 45 T N 1.611 116.110 114.554 -0.090 0.000 2.848 45 T HA 0.680 5.023 4.350 -0.011 0.000 0.285 45 T C 0.245 174.993 174.700 0.079 0.000 0.995 45 T CA -0.583 61.510 62.100 -0.012 0.000 0.970 45 T CB 2.194 71.059 68.868 -0.004 0.000 0.976 45 T HN 0.775 nan 8.240 nan 0.000 0.441 46 G N 0.783 109.681 108.800 0.163 0.000 2.420 46 G HA2 0.678 4.631 3.960 -0.011 0.000 0.331 46 G HA3 0.678 4.631 3.960 -0.011 0.000 0.331 46 G C -0.915 174.122 174.900 0.230 0.000 1.168 46 G CA -0.523 44.714 45.100 0.229 0.000 0.936 46 G HN 0.741 nan 8.290 nan 0.000 0.479 47 T N -0.898 113.777 114.554 0.201 0.000 2.853 47 T HA 0.442 4.786 4.350 -0.011 0.000 0.311 47 T C -1.027 173.679 174.700 0.010 0.000 1.307 47 T CA -0.343 61.801 62.100 0.073 0.000 1.019 47 T CB 1.971 70.832 68.868 -0.012 0.000 1.264 47 T HN 0.596 nan 8.240 nan 0.000 0.497 48 D N 2.672 123.069 120.400 -0.005 0.000 2.535 48 D HA 0.255 4.889 4.640 -0.011 0.000 0.229 48 D C 1.509 177.782 176.300 -0.045 0.000 1.238 48 D CA -0.141 53.848 54.000 -0.018 0.000 0.824 48 D CB -0.359 40.451 40.800 0.016 0.000 1.045 48 D HN 0.606 nan 8.370 nan 0.000 0.500 49 L N -0.925 120.254 121.223 -0.074 0.000 3.395 49 L HA -0.295 4.038 4.340 -0.011 0.000 0.399 49 L C 1.620 178.449 176.870 -0.069 0.000 0.701 49 L CA 1.812 56.604 54.840 -0.080 0.000 2.975 49 L CB -1.082 40.934 42.059 -0.071 0.000 0.774 49 L HN 0.130 nan 8.230 nan 0.000 0.717 50 E N 0.158 120.325 120.200 -0.056 0.000 2.216 50 E HA 0.101 4.444 4.350 -0.011 0.000 0.192 50 E C 0.767 177.306 176.600 -0.102 0.000 0.973 50 E CA 1.241 57.602 56.400 -0.066 0.000 0.851 50 E CB 0.389 30.069 29.700 -0.035 0.000 0.804 50 E HN 0.583 nan 8.360 nan 0.000 0.477 51 M N -0.644 118.906 119.600 -0.083 0.000 2.716 51 M HA 0.520 4.994 4.480 -0.011 0.000 0.278 51 M C -1.280 174.968 176.300 -0.087 0.000 1.281 51 M CA -0.791 54.415 55.300 -0.156 0.000 0.814 51 M CB 2.836 35.373 32.600 -0.106 0.000 1.719 51 M HN -0.230 nan 8.290 nan 0.000 0.457 52 E N 1.830 121.943 120.200 -0.144 0.000 2.352 52 E HA 0.582 4.926 4.350 -0.011 0.000 0.280 52 E C -2.288 174.349 176.600 0.062 0.000 0.930 52 E CA -0.769 55.629 56.400 -0.003 0.000 0.765 52 E CB 2.910 32.609 29.700 -0.002 0.000 1.219 52 E HN 0.817 nan 8.360 nan 0.000 0.434 53 M N 3.930 123.633 119.600 0.171 0.000 2.311 53 M HA 0.455 4.929 4.480 -0.011 0.000 0.325 53 M C -2.148 174.239 176.300 0.146 0.000 1.061 53 M CA -0.645 54.791 55.300 0.227 0.000 0.957 53 M CB 1.914 34.668 32.600 0.256 0.000 1.646 53 M HN 0.349 nan 8.290 nan 0.000 0.434 54 V N 4.346 124.331 119.914 0.119 0.000 2.487 54 V HA 0.934 5.048 4.120 -0.011 0.000 0.298 54 V C -0.547 175.567 176.094 0.033 0.000 1.028 54 V CA -0.671 61.654 62.300 0.042 0.000 0.860 54 V CB 1.366 33.176 31.823 -0.022 0.000 0.991 54 V HN 0.997 nan 8.190 nan 0.000 0.427 55 A N 5.783 128.589 122.820 -0.025 0.000 2.350 55 A HA 0.912 5.225 4.320 -0.011 0.000 0.324 55 A C -0.401 177.034 177.584 -0.249 0.000 1.118 55 A CA -0.790 51.128 52.037 -0.200 0.000 0.783 55 A CB 1.338 20.278 19.000 -0.101 0.000 1.236 55 A HN 0.798 nan 8.150 nan 0.000 0.457 56 R N 0.381 120.673 120.500 -0.347 0.000 2.670 56 R HA 0.628 4.961 4.340 -0.011 0.000 0.289 56 R C -1.223 174.914 176.300 -0.272 0.000 0.965 56 R CA -0.724 55.221 56.100 -0.258 0.000 0.899 56 R CB 2.276 32.452 30.300 -0.206 0.000 1.173 56 R HN 0.689 nan 8.270 nan 0.000 0.456 57 V N 0.475 120.248 119.914 -0.236 0.000 2.588 57 V HA 0.765 4.879 4.120 -0.011 0.000 0.304 57 V C -0.397 175.562 176.094 -0.226 0.000 1.042 57 V CA -0.617 61.550 62.300 -0.222 0.000 0.877 57 V CB 1.643 33.362 31.823 -0.173 0.000 0.996 57 V HN 0.918 nan 8.190 nan 0.000 0.425 58 A N 6.646 129.336 122.820 -0.216 0.000 2.440 58 A HA 0.702 5.015 4.320 -0.011 0.000 0.251 58 A C -0.281 177.187 177.584 -0.193 0.000 1.089 58 A CA -0.349 51.569 52.037 -0.199 0.000 0.779 58 A CB 0.089 18.988 19.000 -0.167 0.000 1.022 58 A HN 1.064 nan 8.150 nan 0.000 0.492 59 L N 3.651 124.745 121.223 -0.216 0.000 2.294 59 L HA 0.316 4.650 4.340 -0.011 0.000 0.283 59 L C 0.795 177.630 176.870 -0.059 0.000 1.015 59 L CA -0.363 54.365 54.840 -0.187 0.000 0.831 59 L CB 1.591 43.387 42.059 -0.439 0.000 1.217 59 L HN 0.613 nan 8.230 nan 0.000 0.420 60 V N 3.094 123.030 119.914 0.036 0.000 3.431 60 V HA 0.121 4.234 4.120 -0.011 0.000 0.253 60 V C 1.003 177.177 176.094 0.133 0.000 1.184 60 V CA 0.550 62.897 62.300 0.078 0.000 1.104 60 V CB 0.411 32.262 31.823 0.047 0.000 0.799 60 V HN 0.747 nan 8.190 nan 0.000 0.462 61 Q N 1.409 121.305 119.800 0.159 0.000 2.260 61 Q HA 0.328 4.661 4.340 -0.011 0.000 0.238 61 Q C -2.345 173.794 176.000 0.232 0.000 0.948 61 Q CA -2.051 53.848 55.803 0.159 0.000 0.895 61 Q CB 0.040 28.863 28.738 0.141 0.000 1.218 61 Q HN 0.223 nan 8.270 nan 0.000 0.470 62 P HA -0.111 nan 4.420 nan 0.000 0.263 62 P C -0.982 176.394 177.300 0.127 0.000 1.175 62 P CA 0.954 64.080 63.100 0.043 0.000 0.761 62 P CB 0.290 32.001 31.700 0.019 0.000 0.794 63 H N 0.301 119.410 119.070 0.065 0.000 3.016 63 H HA 0.540 5.089 4.556 -0.011 0.000 0.362 63 H C -1.036 174.330 175.328 0.065 0.000 1.233 63 H CA -0.912 55.192 56.048 0.093 0.000 1.124 63 H CB 1.722 31.555 29.762 0.118 0.000 1.850 63 H HN 0.276 nan 8.280 nan 0.000 0.549 64 E N 1.492 121.793 120.200 0.168 0.000 2.266 64 E HA 0.325 4.669 4.350 -0.011 0.000 0.268 64 E C -2.767 173.919 176.600 0.142 0.000 0.879 64 E CA -1.916 54.537 56.400 0.089 0.000 0.762 64 E CB 3.007 32.735 29.700 0.047 0.000 1.199 64 E HN 0.389 nan 8.360 nan 0.000 0.422 65 P HA 0.397 nan 4.420 nan 0.000 0.274 65 P C -0.097 177.240 177.300 0.062 0.000 1.237 65 P CA 0.000 63.155 63.100 0.091 0.000 0.793 65 P CB 0.899 32.636 31.700 0.062 0.000 0.977 66 G N -0.889 107.939 108.800 0.046 0.000 2.359 66 G HA2 0.441 4.395 3.960 -0.011 0.000 0.293 66 G HA3 0.441 4.395 3.960 -0.011 0.000 0.293 66 G C -1.269 173.640 174.900 0.014 0.000 1.300 66 G CA -0.147 44.970 45.100 0.029 0.000 0.888 66 G HN 0.535 nan 8.290 nan 0.000 0.541 67 A N -1.480 121.340 122.820 0.001 0.000 2.275 67 A HA 1.000 5.314 4.320 -0.011 0.000 0.282 67 A C 0.845 178.406 177.584 -0.038 0.000 1.275 67 A CA 0.923 52.946 52.037 -0.024 0.000 0.842 67 A CB 0.872 19.860 19.000 -0.019 0.000 1.280 67 A HN 2.632 nan 8.150 nan 0.000 0.508 68 T N -2.613 111.899 114.554 -0.069 0.000 2.967 68 T HA 0.296 4.640 4.350 -0.011 0.000 0.287 68 T C -0.739 173.887 174.700 -0.124 0.000 1.686 68 T CA 0.185 62.241 62.100 -0.072 0.000 0.999 68 T CB -1.005 67.828 68.868 -0.058 0.000 2.136 68 T HN 2.226 nan 8.240 nan 0.000 0.536 69 T N 0.258 114.754 114.554 -0.096 0.000 2.863 69 T HA 0.843 5.186 4.350 -0.011 0.000 0.285 69 T C -0.009 174.648 174.700 -0.071 0.000 1.009 69 T CA -0.022 62.008 62.100 -0.115 0.000 0.989 69 T CB 1.378 70.223 68.868 -0.039 0.000 1.004 69 T HN 1.630 nan 8.240 nan 0.000 0.455 70 V N -1.014 118.848 119.914 -0.088 0.000 3.102 70 V HA 0.825 4.939 4.120 -0.011 0.000 0.312 70 V C -3.049 173.058 176.094 0.022 0.000 1.135 70 V CA -3.389 58.877 62.300 -0.057 0.000 1.022 70 V CB 1.599 33.320 31.823 -0.171 0.000 1.056 70 V HN 0.717 nan 8.190 nan 0.000 0.436 71 P HA 0.176 nan 4.420 nan 0.000 0.262 71 P C 0.667 178.061 177.300 0.156 0.000 1.199 71 P CA 0.704 63.867 63.100 0.106 0.000 0.763 71 P CB 0.951 32.711 31.700 0.101 0.000 0.790 72 A N 5.024 127.940 122.820 0.160 0.000 1.858 72 A HA -0.234 4.080 4.320 -0.011 0.000 0.216 72 A C 2.301 180.031 177.584 0.243 0.000 1.190 72 A CA 1.697 53.855 52.037 0.202 0.000 0.617 72 A CB -0.876 18.218 19.000 0.156 0.000 0.827 72 A HN 0.363 nan 8.150 nan 0.000 0.443 73 R N 0.114 120.731 120.500 0.195 0.000 2.073 73 R HA -0.093 4.240 4.340 -0.011 0.000 0.234 73 R C 2.097 178.492 176.300 0.159 0.000 1.134 73 R CA 2.142 58.359 56.100 0.195 0.000 0.952 73 R CB -0.418 29.962 30.300 0.133 0.000 0.850 73 R HN 0.570 nan 8.270 nan 0.000 0.433 74 K N -1.048 119.436 120.400 0.139 0.000 2.032 74 K HA -0.179 4.134 4.320 -0.011 0.000 0.209 74 K C 1.966 178.642 176.600 0.127 0.000 1.048 74 K CA 1.757 58.108 56.287 0.108 0.000 0.927 74 K CB -0.389 32.179 32.500 0.114 0.000 0.712 74 K HN 0.128 nan 8.250 nan 0.000 0.441 75 F N 0.916 120.894 119.950 0.047 0.000 2.146 75 F HA -0.186 4.334 4.527 -0.012 0.000 0.298 75 F C 2.024 177.889 175.800 0.107 0.000 1.096 75 F CA 0.935 58.959 58.000 0.040 0.000 1.275 75 F CB -0.431 38.605 39.000 0.061 0.000 1.008 75 F HN -0.044 nan 8.300 nan 0.000 0.480 76 F N 1.749 121.636 119.950 -0.105 0.000 2.069 76 F HA -0.224 4.297 4.527 -0.009 0.000 0.298 76 F C 2.244 177.935 175.800 -0.181 0.000 1.113 76 F CA 2.112 60.011 58.000 -0.169 0.000 1.214 76 F CB -1.121 37.852 39.000 -0.045 0.000 0.978 76 F HN -0.025 nan 8.300 nan 0.000 0.474 77 D N 0.442 120.735 120.400 -0.178 0.000 2.123 77 D HA -0.202 4.431 4.640 -0.011 0.000 0.196 77 D C 2.523 178.651 176.300 -0.287 0.000 0.992 77 D CA 1.729 55.552 54.000 -0.294 0.000 0.833 77 D CB -0.466 40.233 40.800 -0.168 0.000 0.954 77 D HN 0.363 nan 8.370 nan 0.000 0.455 78 I N 0.311 120.697 120.570 -0.306 0.000 2.179 78 I HA -0.278 3.886 4.170 -0.011 0.000 0.242 78 I C 2.446 178.326 176.117 -0.395 0.000 1.088 78 I CA 0.715 61.734 61.300 -0.469 0.000 1.357 78 I CB -0.139 37.446 38.000 -0.690 0.000 1.051 78 I HN 0.071 nan 8.210 nan 0.000 0.409 79 C N 0.150 119.217 119.300 -0.389 0.000 2.429 79 C HA -0.152 4.302 4.460 -0.011 0.000 0.277 79 C C 2.952 177.829 174.990 -0.188 0.000 1.262 79 C CA 0.856 59.701 59.018 -0.289 0.000 1.733 79 C CB -1.168 26.374 27.740 -0.330 0.000 2.010 79 C HN 0.452 nan 8.230 nan 0.000 0.483 80 R N 0.879 121.238 120.500 -0.235 0.000 2.092 80 R HA -0.071 4.263 4.340 -0.011 0.000 0.231 80 R C 2.197 178.386 176.300 -0.185 0.000 1.119 80 R CA 1.680 57.634 56.100 -0.242 0.000 0.970 80 R CB -0.572 29.427 30.300 -0.501 0.000 0.864 80 R HN 0.551 nan 8.270 nan 0.000 0.440 81 G N 0.670 109.355 108.800 -0.192 0.000 2.509 81 G HA2 -0.034 3.920 3.960 -0.011 0.000 0.218 81 G HA3 -0.034 3.920 3.960 -0.011 0.000 0.218 81 G C 0.558 175.417 174.900 -0.068 0.000 1.124 81 G CA 0.063 45.089 45.100 -0.123 0.000 0.776 81 G HN 0.128 nan 8.290 nan 0.000 0.547 82 L N 1.402 122.582 121.223 -0.073 0.000 2.453 82 L HA 0.284 4.618 4.340 -0.011 0.000 0.261 82 L C -1.547 175.310 176.870 -0.023 0.000 1.179 82 L CA -1.966 52.859 54.840 -0.025 0.000 0.813 82 L CB 0.943 42.988 42.059 -0.024 0.000 1.110 82 L HN -0.029 nan 8.230 nan 0.000 0.466 83 P HA -0.018 nan 4.420 nan 0.000 0.269 83 P C -0.622 176.669 177.300 -0.015 0.000 1.215 83 P CA -0.293 62.802 63.100 -0.008 0.000 0.780 83 P CB 0.514 32.215 31.700 0.001 0.000 0.898 84 E N 0.638 120.829 120.200 -0.016 0.000 2.413 84 E HA 0.105 4.448 4.350 -0.011 0.000 0.263 84 E C 1.220 177.809 176.600 -0.017 0.000 1.015 84 E CA 1.327 57.716 56.400 -0.018 0.000 0.916 84 E CB -0.078 29.613 29.700 -0.015 0.000 0.947 84 E HN 0.801 nan 8.360 nan 0.000 0.440 85 G N 2.583 111.368 108.800 -0.026 0.000 2.217 85 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.246 85 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.246 85 G C 0.402 175.290 174.900 -0.021 0.000 0.990 85 G CA 0.294 45.379 45.100 -0.025 0.000 0.627 85 G HN 0.871 nan 8.290 nan 0.000 0.522 86 A N 0.233 123.044 122.820 -0.016 0.000 2.466 86 A HA 0.536 4.850 4.320 -0.011 0.000 0.238 86 A C 0.430 178.013 177.584 -0.002 0.000 1.074 86 A CA 0.470 52.505 52.037 -0.002 0.000 0.774 86 A CB 0.284 19.287 19.000 0.003 0.000 1.015 86 A HN 0.346 nan 8.150 nan 0.000 0.498 87 E N 0.946 121.157 120.200 0.017 0.000 2.166 87 E HA 0.473 4.817 4.350 -0.011 0.000 0.275 87 E C -1.011 175.620 176.600 0.051 0.000 0.941 87 E CA -0.196 56.224 56.400 0.034 0.000 0.784 87 E CB 1.701 31.424 29.700 0.038 0.000 1.115 87 E HN 0.535 nan 8.360 nan 0.000 0.399 88 I N 1.848 122.463 120.570 0.075 0.000 2.389 88 I HA 0.381 4.545 4.170 -0.011 0.000 0.288 88 I C -0.170 175.988 176.117 0.067 0.000 0.999 88 I CA -0.799 60.550 61.300 0.083 0.000 1.129 88 I CB 1.679 39.741 38.000 0.104 0.000 1.288 88 I HN 0.375 nan 8.210 nan 0.000 0.444 89 A N 6.739 129.568 122.820 0.016 0.000 2.304 89 A HA 0.796 5.110 4.320 -0.011 0.000 0.323 89 A C -0.669 176.821 177.584 -0.157 0.000 1.195 89 A CA -0.459 51.542 52.037 -0.059 0.000 0.826 89 A CB 1.235 20.223 19.000 -0.020 0.000 1.184 89 A HN 0.467 nan 8.150 nan 0.000 0.496 90 V N 3.157 122.832 119.914 -0.400 0.000 2.656 90 V HA 0.624 4.738 4.120 -0.011 0.000 0.307 90 V C -0.371 175.510 176.094 -0.355 0.000 1.051 90 V CA -0.443 61.573 62.300 -0.473 0.000 0.893 90 V CB 1.723 32.940 31.823 -1.010 0.000 0.999 90 V HN 1.042 nan 8.190 nan 0.000 0.426 91 Q N 4.888 124.575 119.800 -0.189 0.000 2.271 91 Q HA 0.658 4.991 4.340 -0.011 0.000 0.268 91 Q C -1.553 174.400 176.000 -0.077 0.000 1.021 91 Q CA -0.732 55.003 55.803 -0.113 0.000 0.802 91 Q CB 2.584 31.283 28.738 -0.066 0.000 1.282 91 Q HN 0.796 nan 8.270 nan 0.000 0.431 92 L N 2.407 123.597 121.223 -0.055 0.000 2.349 92 L HA 0.441 4.775 4.340 -0.011 0.000 0.275 92 L C -0.700 176.157 176.870 -0.023 0.000 1.115 92 L CA 0.031 54.849 54.840 -0.037 0.000 0.820 92 L CB 0.741 42.787 42.059 -0.022 0.000 1.135 92 L HN 0.798 nan 8.230 nan 0.000 0.445 93 E N 4.604 124.793 120.200 -0.018 0.000 3.544 93 E HA 0.259 4.602 4.350 -0.011 0.000 0.264 93 E C 0.381 176.977 176.600 -0.006 0.000 1.225 93 E CA 0.430 56.824 56.400 -0.011 0.000 1.045 93 E CB 1.089 30.783 29.700 -0.010 0.000 1.338 93 E HN 1.072 nan 8.360 nan 0.000 0.395 94 G N 2.462 111.259 108.800 -0.005 0.000 2.609 94 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.288 94 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.288 94 G C 0.682 175.581 174.900 -0.001 0.000 1.211 94 G CA 0.203 45.302 45.100 -0.001 0.000 0.963 94 G HN 0.364 nan 8.290 nan 0.000 0.541 95 E N 1.836 122.037 120.200 0.002 0.000 2.489 95 E HA 0.148 4.491 4.350 -0.011 0.000 0.193 95 E C 0.997 177.600 176.600 0.005 0.000 1.057 95 E CA 0.431 56.834 56.400 0.005 0.000 0.866 95 E CB 0.287 29.992 29.700 0.008 0.000 0.916 95 E HN 0.338 nan 8.360 nan 0.000 0.500 96 R N 0.247 120.748 120.500 0.001 0.000 2.686 96 R HA 0.452 4.785 4.340 -0.011 0.000 0.283 96 R C -0.391 175.903 176.300 -0.009 0.000 0.978 96 R CA -0.584 55.518 56.100 0.003 0.000 0.897 96 R CB 1.938 32.244 30.300 0.010 0.000 1.192 96 R HN 0.038 nan 8.270 nan 0.000 0.457 97 M N 3.753 123.345 119.600 -0.014 0.000 2.167 97 M HA 0.323 4.797 4.480 -0.011 0.000 0.333 97 M C -1.006 175.291 176.300 -0.004 0.000 1.030 97 M CA -0.704 54.574 55.300 -0.037 0.000 0.963 97 M CB 1.033 33.580 32.600 -0.088 0.000 1.589 97 M HN 0.326 nan 8.290 nan 0.000 0.431 98 L N 6.344 127.562 121.223 -0.008 0.000 2.326 98 L HA 0.612 4.945 4.340 -0.011 0.000 0.278 98 L C -1.438 175.454 176.870 0.037 0.000 1.092 98 L CA -0.311 54.545 54.840 0.028 0.000 0.810 98 L CB 1.482 43.546 42.059 0.008 0.000 1.153 98 L HN 0.568 nan 8.230 nan 0.000 0.439 99 V N 5.974 125.970 119.914 0.136 0.000 2.588 99 V HA 0.604 4.718 4.120 -0.011 0.000 0.304 99 V C -0.282 175.955 176.094 0.240 0.000 1.042 99 V CA -0.789 61.622 62.300 0.185 0.000 0.877 99 V CB 2.094 34.086 31.823 0.282 0.000 0.996 99 V HN 0.864 nan 8.190 nan 0.000 0.425 100 R N 2.643 123.236 120.500 0.155 0.000 2.604 100 R HA 0.760 5.093 4.340 -0.011 0.000 0.281 100 R C -1.488 174.882 176.300 0.116 0.000 1.020 100 R CA -0.217 55.961 56.100 0.130 0.000 0.899 100 R CB 2.114 32.445 30.300 0.052 0.000 1.205 100 R HN 0.733 nan 8.270 nan 0.000 0.450 101 S N 2.705 118.481 115.700 0.127 0.000 2.649 101 S HA 0.578 5.042 4.470 -0.011 0.000 0.274 101 S C 0.188 174.829 174.600 0.069 0.000 1.176 101 S CA 0.500 58.755 58.200 0.092 0.000 0.988 101 S CB 1.214 64.477 63.200 0.105 0.000 1.071 101 S HN 1.201 nan 8.310 nan 0.000 0.478 102 G N 4.973 113.798 108.800 0.041 0.000 2.622 102 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.307 102 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.307 102 G C 0.114 175.022 174.900 0.013 0.000 1.226 102 G CA 0.582 45.697 45.100 0.025 0.000 0.997 102 G HN 0.822 nan 8.290 nan 0.000 0.551 103 R N 0.620 121.121 120.500 0.003 0.000 2.694 103 R HA 0.439 4.773 4.340 -0.011 0.000 0.334 103 R C -0.126 176.145 176.300 -0.049 0.000 1.143 103 R CA 0.210 56.297 56.100 -0.021 0.000 1.073 103 R CB 0.492 30.779 30.300 -0.022 0.000 1.366 103 R HN 0.256 nan 8.270 nan 0.000 0.577 104 S N 0.938 116.620 115.700 -0.031 0.000 2.462 104 S HA 0.488 4.951 4.470 -0.011 0.000 0.294 104 S C -0.202 174.280 174.600 -0.197 0.000 1.144 104 S CA -0.623 57.516 58.200 -0.101 0.000 1.088 104 S CB 1.650 64.933 63.200 0.138 0.000 1.009 104 S HN 0.246 nan 8.310 nan 0.000 0.484 105 R N 1.570 121.718 120.500 -0.586 0.000 2.621 105 R HA 0.624 4.957 4.340 -0.011 0.000 0.284 105 R C -1.708 174.115 176.300 -0.794 0.000 0.998 105 R CA -0.508 55.346 56.100 -0.411 0.000 0.895 105 R CB 1.506 31.682 30.300 -0.207 0.000 1.195 105 R HN 0.508 nan 8.270 nan 0.000 0.450 106 F N -0.152 119.813 119.950 0.024 0.000 2.588 106 F HA 0.506 5.027 4.527 -0.010 0.000 0.310 106 F C -0.016 175.803 175.800 0.030 0.000 1.082 106 F CA -0.887 57.134 58.000 0.035 0.000 0.929 106 F CB 2.499 41.535 39.000 0.061 0.000 1.254 106 F HN 0.296 nan 8.300 nan 0.000 0.455 107 S N 3.500 119.312 115.700 0.186 0.000 2.733 107 S HA 0.741 5.205 4.470 -0.011 0.000 0.294 107 S C -1.429 173.238 174.600 0.112 0.000 1.149 107 S CA -0.506 57.760 58.200 0.110 0.000 1.034 107 S CB 0.353 63.584 63.200 0.053 0.000 1.015 107 S HN 0.626 nan 8.310 nan 0.000 0.486 108 L N 3.484 124.763 121.223 0.094 0.000 2.334 108 L HA 0.534 4.867 4.340 -0.011 0.000 0.275 108 L C 0.513 177.408 176.870 0.040 0.000 1.036 108 L CA -0.874 54.012 54.840 0.075 0.000 0.807 108 L CB 1.944 44.044 42.059 0.067 0.000 1.231 108 L HN 0.579 nan 8.230 nan 0.000 0.438 109 S N 0.716 116.440 115.700 0.041 0.000 2.564 109 S HA 0.284 4.747 4.470 -0.011 0.000 0.278 109 S C 0.201 174.811 174.600 0.017 0.000 1.333 109 S CA -0.628 57.588 58.200 0.028 0.000 1.048 109 S CB 0.861 64.081 63.200 0.034 0.000 0.900 109 S HN 0.719 nan 8.310 nan 0.000 0.505 110 T N 0.796 115.356 114.554 0.009 0.000 2.918 110 T HA 0.755 5.098 4.350 -0.011 0.000 0.286 110 T C -0.489 174.220 174.700 0.016 0.000 1.026 110 T CA -0.924 61.176 62.100 0.000 0.000 1.031 110 T CB 0.512 69.372 68.868 -0.014 0.000 1.046 110 T HN 0.381 nan 8.240 nan 0.000 0.479 111 L N 1.590 122.827 121.223 0.023 0.000 2.341 111 L HA 0.542 4.876 4.340 -0.011 0.000 0.267 111 L C -2.507 174.385 176.870 0.037 0.000 1.009 111 L CA -2.969 51.895 54.840 0.040 0.000 0.819 111 L CB 2.405 44.503 42.059 0.065 0.000 1.323 111 L HN 0.452 nan 8.230 nan 0.000 0.425 112 P HA -0.007 nan 4.420 nan 0.000 0.264 112 P C 0.126 177.458 177.300 0.052 0.000 1.193 112 P CA 0.090 63.211 63.100 0.034 0.000 0.763 112 P CB 0.938 32.659 31.700 0.034 0.000 0.810 113 A N 4.809 127.644 122.820 0.025 0.000 1.948 113 A HA -0.234 4.079 4.320 -0.011 0.000 0.220 113 A C 2.082 179.715 177.584 0.081 0.000 1.177 113 A CA 2.206 54.258 52.037 0.025 0.000 0.636 113 A CB -1.538 17.452 19.000 -0.017 0.000 0.815 113 A HN 0.551 nan 8.150 nan 0.000 0.449 114 A N -0.529 122.326 122.820 0.059 0.000 2.172 114 A HA -0.083 4.230 4.320 -0.011 0.000 0.216 114 A C 1.390 179.018 177.584 0.073 0.000 1.154 114 A CA 1.634 53.707 52.037 0.060 0.000 0.701 114 A CB -0.369 18.653 19.000 0.036 0.000 0.789 114 A HN 0.471 nan 8.150 nan 0.000 0.465 115 D N -1.742 118.713 120.400 0.091 0.000 2.348 115 D HA 0.121 4.754 4.640 -0.011 0.000 0.211 115 D C 0.164 176.531 176.300 0.111 0.000 0.998 115 D CA -0.017 54.032 54.000 0.082 0.000 0.873 115 D CB -0.129 40.714 40.800 0.070 0.000 0.925 115 D HN 0.412 nan 8.370 nan 0.000 0.524 116 F N 2.175 122.126 119.950 0.000 0.000 2.484 116 F HA 0.234 4.754 4.527 -0.012 0.000 0.360 116 F C -1.757 174.043 175.800 0.000 0.000 1.101 116 F CA -2.119 55.881 58.000 0.001 0.000 1.251 116 F CB 0.480 39.479 39.000 -0.001 0.000 1.132 116 F HN -0.220 nan 8.300 nan 0.000 0.570 117 P HA 0.107 nan 4.420 nan 0.000 0.269 117 P C 0.165 177.427 177.300 -0.064 0.000 1.209 117 P CA 0.090 63.045 63.100 -0.241 0.000 0.776 117 P CB 0.524 32.019 31.700 -0.343 0.000 0.876 118 N N 0.259 118.949 118.700 -0.017 0.000 2.116 118 N HA -0.237 4.497 4.740 -0.011 0.000 0.178 118 N C 0.305 175.843 175.510 0.047 0.000 0.884 118 N CA 1.401 54.464 53.050 0.022 0.000 0.882 118 N CB -0.645 37.846 38.487 0.006 0.000 1.026 118 N HN 0.276 nan 8.380 nan 0.000 0.875 119 L N 1.804 123.051 121.223 0.039 0.000 2.483 119 L HA -0.013 4.320 4.340 -0.011 0.000 0.276 119 L C 0.213 177.123 176.870 0.068 0.000 1.213 119 L CA 0.700 55.560 54.840 0.034 0.000 0.843 119 L CB 0.068 42.144 42.059 0.029 0.000 1.107 119 L HN 0.229 nan 8.230 nan 0.000 0.487 120 D N 1.283 121.728 120.400 0.074 0.000 2.371 120 D HA 0.054 4.688 4.640 -0.011 0.000 0.242 120 D C -0.525 175.856 176.300 0.136 0.000 1.218 120 D CA -0.264 53.784 54.000 0.079 0.000 0.945 120 D CB 0.518 41.358 40.800 0.068 0.000 1.137 120 D HN 0.386 nan 8.370 nan 0.000 0.464 121 D N 1.036 121.483 120.400 0.078 0.000 2.348 121 D HA 0.122 4.755 4.640 -0.011 0.000 0.253 121 D C 0.102 176.468 176.300 0.110 0.000 1.161 121 D CA -0.042 53.972 54.000 0.024 0.000 0.876 121 D CB 0.542 41.318 40.800 -0.039 0.000 1.160 121 D HN 0.293 nan 8.370 nan 0.000 0.459 122 W N 1.303 122.580 121.300 -0.037 0.000 2.929 122 W HA 0.556 5.211 4.660 -0.007 0.000 0.345 122 W C -0.795 175.704 176.519 -0.033 0.000 1.151 122 W CA -1.093 56.232 57.345 -0.034 0.000 1.111 122 W CB 0.661 30.096 29.460 -0.042 0.000 1.449 122 W HN 0.086 nan 8.180 nan 0.000 0.572 123 Q N 2.076 122.006 119.800 0.216 0.000 2.316 123 Q HA 0.364 4.697 4.340 -0.011 0.000 0.264 123 Q C -0.302 175.817 176.000 0.198 0.000 0.987 123 Q CA -0.385 55.441 55.803 0.037 0.000 0.852 123 Q CB 1.865 30.634 28.738 0.053 0.000 1.287 123 Q HN 0.470 nan 8.270 nan 0.000 0.448 124 S N 3.119 118.822 115.700 0.006 0.000 2.576 124 S HA 0.285 4.748 4.470 -0.011 0.000 0.276 124 S C 0.109 174.767 174.600 0.097 0.000 1.339 124 S CA -0.400 57.882 58.200 0.137 0.000 1.039 124 S CB 0.905 64.104 63.200 -0.003 0.000 0.902 124 S HN 0.732 nan 8.310 nan 0.000 0.516 125 E N 0.498 120.753 120.200 0.092 0.000 2.508 125 E HA 0.270 4.614 4.350 -0.011 0.000 0.217 125 E C -0.439 176.169 176.600 0.013 0.000 0.896 125 E CA 0.238 56.678 56.400 0.066 0.000 1.118 125 E CB 1.052 30.825 29.700 0.122 0.000 1.133 125 E HN 0.502 nan 8.360 nan 0.000 0.526 126 V N 1.749 121.638 119.914 -0.041 0.000 2.808 126 V HA 0.364 4.477 4.120 -0.011 0.000 0.308 126 V C -0.773 175.338 176.094 0.028 0.000 1.099 126 V CA -0.752 61.544 62.300 -0.008 0.000 0.920 126 V CB 2.554 34.322 31.823 -0.090 0.000 1.014 126 V HN -0.033 nan 8.190 nan 0.000 0.425 127 E N 4.019 124.264 120.200 0.075 0.000 2.314 127 E HA 0.783 5.126 4.350 -0.011 0.000 0.272 127 E C -1.638 175.036 176.600 0.123 0.000 0.884 127 E CA -0.590 55.801 56.400 -0.014 0.000 0.753 127 E CB 3.036 32.715 29.700 -0.034 0.000 1.213 127 E HN 0.589 nan 8.360 nan 0.000 0.432 128 F N -1.667 118.288 119.950 0.008 0.000 2.686 128 F HA 0.649 5.165 4.527 -0.017 0.000 0.311 128 F C -0.730 175.078 175.800 0.014 0.000 1.128 128 F CA -1.067 56.939 58.000 0.011 0.000 0.946 128 F CB 1.634 40.643 39.000 0.015 0.000 1.336 128 F HN 0.249 nan 8.300 nan 0.000 0.457 129 T N 2.649 117.324 114.554 0.203 0.000 2.829 129 T HA 0.802 5.146 4.350 -0.011 0.000 0.280 129 T C -1.158 173.666 174.700 0.208 0.000 0.999 129 T CA -0.544 61.628 62.100 0.120 0.000 0.983 129 T CB 1.180 70.066 68.868 0.030 0.000 0.968 129 T HN 1.156 nan 8.240 nan 0.000 0.446 130 L N 1.827 123.159 121.223 0.182 0.000 2.415 130 L HA 0.882 5.216 4.340 -0.011 0.000 0.256 130 L C -3.100 173.827 176.870 0.095 0.000 1.010 130 L CA -3.015 51.918 54.840 0.155 0.000 0.826 130 L CB 1.713 43.900 42.059 0.215 0.000 1.405 130 L HN 0.319 nan 8.230 nan 0.000 0.410 131 P HA 0.069 nan 4.420 nan 0.000 0.268 131 P C -0.012 177.321 177.300 0.055 0.000 1.204 131 P CA -0.179 62.950 63.100 0.049 0.000 0.768 131 P CB 0.826 32.548 31.700 0.037 0.000 0.842 132 Q N 3.242 123.068 119.800 0.043 0.000 2.181 132 Q HA -0.220 4.113 4.340 -0.011 0.000 0.205 132 Q C 1.624 177.646 176.000 0.037 0.000 0.980 132 Q CA 1.889 57.717 55.803 0.041 0.000 0.862 132 Q CB -0.901 27.854 28.738 0.027 0.000 0.905 132 Q HN 0.405 nan 8.270 nan 0.000 0.429 133 A N 1.036 123.874 122.820 0.030 0.000 1.972 133 A HA -0.159 4.154 4.320 -0.011 0.000 0.219 133 A C 2.206 179.809 177.584 0.032 0.000 1.169 133 A CA 1.801 53.853 52.037 0.025 0.000 0.635 133 A CB -0.929 18.082 19.000 0.019 0.000 0.810 133 A HN 0.513 nan 8.150 nan 0.000 0.446 134 T N -0.535 114.044 114.554 0.041 0.000 2.737 134 T HA -0.153 4.191 4.350 -0.011 0.000 0.265 134 T C 1.922 176.657 174.700 0.059 0.000 1.038 134 T CA 1.798 63.924 62.100 0.043 0.000 1.144 134 T CB -0.281 68.616 68.868 0.048 0.000 0.866 134 T HN 0.434 nan 8.240 nan 0.000 0.434 135 M N 1.405 121.057 119.600 0.088 0.000 2.106 135 M HA -0.082 4.391 4.480 -0.011 0.000 0.259 135 M C 1.944 178.294 176.300 0.084 0.000 1.068 135 M CA 1.632 57.003 55.300 0.118 0.000 1.100 135 M CB -0.328 32.351 32.600 0.133 0.000 1.351 135 M HN -0.030 nan 8.290 nan 0.000 0.404 136 K N -0.788 119.644 120.400 0.053 0.000 2.026 136 K HA -0.178 4.135 4.320 -0.011 0.000 0.208 136 K C 2.302 178.922 176.600 0.034 0.000 1.048 136 K CA 1.448 57.756 56.287 0.036 0.000 0.929 136 K CB -0.478 32.034 32.500 0.020 0.000 0.713 136 K HN 0.408 nan 8.250 nan 0.000 0.439 137 R N 1.237 121.754 120.500 0.029 0.000 2.096 137 R HA -0.137 4.197 4.340 -0.011 0.000 0.240 137 R C 2.399 178.708 176.300 0.015 0.000 1.139 137 R CA 1.308 57.422 56.100 0.024 0.000 0.952 137 R CB -0.404 29.906 30.300 0.017 0.000 0.854 137 R HN 0.158 nan 8.270 nan 0.000 0.436 138 L N 0.301 121.526 121.223 0.003 0.000 2.046 138 L HA -0.202 4.132 4.340 -0.011 0.000 0.208 138 L C 2.444 179.273 176.870 -0.067 0.000 1.077 138 L CA 1.261 56.073 54.840 -0.047 0.000 0.747 138 L CB -0.274 41.755 42.059 -0.049 0.000 0.896 138 L HN 0.257 nan 8.230 nan 0.000 0.432 139 I N -0.704 119.863 120.570 -0.006 0.000 2.233 139 I HA -0.226 3.937 4.170 -0.011 0.000 0.243 139 I C 2.335 178.466 176.117 0.022 0.000 1.093 139 I CA 1.160 62.463 61.300 0.004 0.000 1.380 139 I CB -0.298 37.746 38.000 0.072 0.000 1.067 139 I HN 0.231 nan 8.210 nan 0.000 0.413 140 E N 1.094 121.322 120.200 0.047 0.000 2.153 140 E HA -0.183 4.160 4.350 -0.011 0.000 0.194 140 E C 2.254 178.942 176.600 0.146 0.000 0.988 140 E CA 1.169 57.619 56.400 0.083 0.000 0.811 140 E CB -0.126 29.611 29.700 0.062 0.000 0.746 140 E HN 0.494 nan 8.360 nan 0.000 0.466 141 A N 0.646 123.537 122.820 0.119 0.000 2.067 141 A HA -0.119 4.195 4.320 -0.011 0.000 0.219 141 A C 2.186 179.911 177.584 0.235 0.000 1.158 141 A CA 1.814 53.977 52.037 0.211 0.000 0.661 141 A CB -0.281 18.787 19.000 0.113 0.000 0.801 141 A HN 0.368 nan 8.150 nan 0.000 0.452 142 T N -5.029 109.534 114.554 0.015 0.000 2.969 142 T HA 0.116 4.460 4.350 -0.011 0.000 0.258 142 T C 1.631 176.132 174.700 -0.332 0.000 0.962 142 T CA 0.607 62.571 62.100 -0.227 0.000 0.903 142 T CB -0.196 68.520 68.868 -0.253 0.000 1.177 142 T HN 0.335 nan 8.240 nan 0.000 0.511 143 Q N 1.051 120.787 119.800 -0.107 0.000 2.133 143 Q HA -0.161 4.172 4.340 -0.011 0.000 0.208 143 Q C 1.821 177.785 176.000 -0.060 0.000 0.991 143 Q CA 2.341 58.118 55.803 -0.043 0.000 0.867 143 Q CB -0.536 28.237 28.738 0.058 0.000 0.911 143 Q HN 0.842 nan 8.270 nan 0.000 0.417 144 F N -1.706 118.255 119.950 0.018 0.000 2.451 144 F HA 0.126 4.647 4.527 -0.011 0.000 0.299 144 F C 1.682 177.485 175.800 0.005 0.000 1.101 144 F CA 0.699 58.705 58.000 0.010 0.000 1.436 144 F CB -0.283 38.715 39.000 -0.002 0.000 1.074 144 F HN -0.137 nan 8.300 nan 0.000 0.553 145 S N 0.525 115.846 115.700 -0.631 0.000 2.593 145 S HA 0.228 4.691 4.470 -0.011 0.000 0.217 145 S C 0.849 175.338 174.600 -0.186 0.000 0.966 145 S CA -0.192 57.764 58.200 -0.407 0.000 0.914 145 S CB -0.332 62.535 63.200 -0.556 0.000 0.776 145 S HN 0.246 nan 8.310 nan 0.000 0.523 146 M N 1.837 121.369 119.600 -0.114 0.000 2.243 146 M HA 0.286 4.759 4.480 -0.011 0.000 0.341 146 M C 0.524 176.811 176.300 -0.021 0.000 1.130 146 M CA -0.327 54.953 55.300 -0.033 0.000 1.162 146 M CB 0.432 33.036 32.600 0.007 0.000 1.497 146 M HN 0.149 nan 8.290 nan 0.000 0.456 147 A N 2.189 125.003 122.820 -0.010 0.000 2.425 147 A HA 0.571 4.885 4.320 -0.011 0.000 0.242 147 A C 0.078 177.684 177.584 0.037 0.000 1.077 147 A CA -0.409 51.623 52.037 -0.007 0.000 0.781 147 A CB 0.134 19.146 19.000 0.019 0.000 1.020 147 A HN 0.901 nan 8.150 nan 0.000 0.494 148 A N 1.102 123.947 122.820 0.041 0.000 2.327 148 A HA 0.617 4.931 4.320 -0.011 0.000 0.283 148 A C 1.031 178.650 177.584 0.060 0.000 1.127 148 A CA 0.180 52.247 52.037 0.050 0.000 0.810 148 A CB -0.399 18.630 19.000 0.047 0.000 1.066 148 A HN 2.724 nan 8.150 nan 0.000 0.492 149 A N 1.409 124.263 122.820 0.057 0.000 1.999 149 A HA 0.243 4.556 4.320 -0.011 0.000 0.261 149 A C 1.216 178.833 177.584 0.055 0.000 1.316 149 A CA 1.113 53.181 52.037 0.052 0.000 0.752 149 A CB -1.943 17.086 19.000 0.049 0.000 1.166 149 A HN 2.775 nan 8.150 nan 0.000 0.311 150 A N 0.014 122.872 122.820 0.063 0.000 1.949 150 A HA 0.131 4.445 4.320 -0.011 0.000 0.255 150 A C 2.051 179.674 177.584 0.065 0.000 1.286 150 A CA 1.466 53.544 52.037 0.068 0.000 0.755 150 A CB -1.775 17.259 19.000 0.057 0.000 1.161 150 A HN 2.545 nan 8.150 nan 0.000 0.308 151 A N 1.825 124.687 122.820 0.071 0.000 2.009 151 A HA 0.261 4.574 4.320 -0.011 0.000 0.222 151 A C 2.238 179.894 177.584 0.119 0.000 1.175 151 A CA 2.135 54.224 52.037 0.088 0.000 0.651 151 A CB -0.893 18.155 19.000 0.081 0.000 0.815 151 A HN 2.892 nan 8.150 nan 0.000 0.459 152 A N -3.368 119.524 122.820 0.119 0.000 2.791 152 A HA -0.249 4.064 4.320 -0.011 0.000 0.292 152 A C 0.454 178.156 177.584 0.197 0.000 1.487 152 A CA 1.249 53.364 52.037 0.130 0.000 0.760 152 A CB -2.547 16.514 19.000 0.102 0.000 1.031 152 A HN 1.241 nan 8.150 nan 0.000 0.503 153 Y N -0.806 119.522 120.300 0.045 0.000 2.737 153 Y HA 0.073 4.616 4.550 -0.011 0.000 0.350 153 Y C 1.875 177.846 175.900 0.118 0.000 0.728 153 Y CA 2.169 60.298 58.100 0.048 0.000 1.450 153 Y CB 0.004 38.440 38.460 -0.040 0.000 1.258 153 Y HN 0.878 nan 8.280 nan 0.000 0.706 154 Y N -1.800 118.198 120.300 -0.503 0.000 2.438 154 Y HA 0.394 4.938 4.550 -0.011 0.000 0.274 154 Y C -0.700 175.027 175.900 -0.288 0.000 1.085 154 Y CA -0.566 57.330 58.100 -0.340 0.000 1.199 154 Y CB 0.050 38.288 38.460 -0.369 0.000 1.317 154 Y HN 0.108 nan 8.280 nan 0.000 0.545 155 L N 3.445 123.958 121.223 -1.183 0.000 2.265 155 L HA 0.470 4.804 4.340 -0.011 0.000 0.289 155 L C -0.700 176.068 176.870 -0.170 0.000 1.033 155 L CA -0.239 54.166 54.840 -0.725 0.000 0.814 155 L CB 0.822 42.266 42.059 -1.025 0.000 1.203 155 L HN 0.365 nan 8.230 nan 0.000 0.423 156 N N 4.206 122.876 118.700 -0.049 0.000 2.553 156 N HA 0.339 5.072 4.740 -0.011 0.000 0.298 156 N C -0.163 175.388 175.510 0.068 0.000 1.596 156 N CA -0.066 53.003 53.050 0.032 0.000 0.910 156 N CB 1.825 40.331 38.487 0.032 0.000 1.336 156 N HN 0.779 nan 8.380 nan 0.000 0.497 157 G N -0.138 108.726 108.800 0.107 0.000 2.489 157 G HA2 0.394 4.348 3.960 -0.011 0.000 0.305 157 G HA3 0.394 4.348 3.960 -0.011 0.000 0.305 157 G C -1.682 173.327 174.900 0.181 0.000 1.311 157 G CA -0.617 44.563 45.100 0.133 0.000 0.813 157 G HN 0.087 nan 8.290 nan 0.000 0.480 158 M N 0.613 120.306 119.600 0.156 0.000 2.404 158 M HA 0.724 5.198 4.480 -0.011 0.000 0.338 158 M C -1.024 175.235 176.300 -0.067 0.000 1.150 158 M CA -0.932 54.395 55.300 0.044 0.000 1.016 158 M CB 1.748 34.366 32.600 0.029 0.000 1.672 158 M HN 0.522 nan 8.290 nan 0.000 0.448 159 L N 4.578 125.500 121.223 -0.503 0.000 2.331 159 L HA 0.427 4.761 4.340 -0.011 0.000 0.278 159 L C -1.776 174.842 176.870 -0.420 0.000 1.106 159 L CA 0.534 54.993 54.840 -0.635 0.000 0.824 159 L CB 0.327 41.590 42.059 -1.327 0.000 1.142 159 L HN 0.561 nan 8.230 nan 0.000 0.443 160 F N 4.053 123.890 119.950 -0.187 0.000 2.388 160 F HA 0.466 4.986 4.527 -0.011 0.000 0.358 160 F C 0.224 175.987 175.800 -0.063 0.000 1.122 160 F CA -0.477 57.469 58.000 -0.090 0.000 1.056 160 F CB 1.242 40.238 39.000 -0.006 0.000 1.155 160 F HN 0.488 nan 8.300 nan 0.000 0.461 161 E N 1.958 122.169 120.200 0.018 0.000 2.199 161 E HA 0.438 4.781 4.350 -0.011 0.000 0.265 161 E C -1.048 175.557 176.600 0.009 0.000 0.882 161 E CA -0.724 55.688 56.400 0.021 0.000 0.759 161 E CB 1.416 31.097 29.700 -0.031 0.000 1.148 161 E HN 0.603 nan 8.360 nan 0.000 0.412 162 T N 1.438 116.014 114.554 0.037 0.000 2.795 162 T HA 0.491 4.835 4.350 -0.011 0.000 0.282 162 T C -0.238 174.459 174.700 -0.005 0.000 0.980 162 T CA -0.796 61.283 62.100 -0.033 0.000 1.012 162 T CB 1.376 70.214 68.868 -0.051 0.000 0.936 162 T HN 0.500 nan 8.240 nan 0.000 0.457 163 E N 1.938 122.118 120.200 -0.034 0.000 2.334 163 E HA 0.473 4.816 4.350 -0.011 0.000 0.280 163 E C 0.679 177.265 176.600 -0.025 0.000 0.899 163 E CA -0.074 56.320 56.400 -0.010 0.000 0.813 163 E CB 0.662 30.367 29.700 0.009 0.000 1.318 163 E HN 1.150 nan 8.360 nan 0.000 0.399 164 G N 4.302 113.092 108.800 -0.017 0.000 2.565 164 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.295 164 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.295 164 G C 0.475 175.353 174.900 -0.038 0.000 1.165 164 G CA 0.512 45.600 45.100 -0.020 0.000 0.977 164 G HN 0.622 nan 8.290 nan 0.000 0.546 165 E N 1.686 121.861 120.200 -0.041 0.000 2.465 165 E HA 0.230 4.574 4.350 -0.011 0.000 0.195 165 E C 0.325 176.877 176.600 -0.080 0.000 1.028 165 E CA 0.031 56.399 56.400 -0.054 0.000 0.899 165 E CB 0.460 30.140 29.700 -0.034 0.000 1.032 165 E HN 0.533 nan 8.360 nan 0.000 0.468 166 E N 1.062 121.209 120.200 -0.089 0.000 2.244 166 E HA 0.372 4.715 4.350 -0.011 0.000 0.266 166 E C -1.186 175.324 176.600 -0.149 0.000 0.914 166 E CA -0.955 55.384 56.400 -0.102 0.000 0.794 166 E CB 2.357 32.013 29.700 -0.073 0.000 1.210 166 E HN -0.075 nan 8.360 nan 0.000 0.414 167 L N 2.208 123.336 121.223 -0.157 0.000 2.317 167 L HA 0.471 4.805 4.340 -0.011 0.000 0.281 167 L C -0.755 176.038 176.870 -0.129 0.000 1.024 167 L CA -0.251 54.494 54.840 -0.158 0.000 0.810 167 L CB 1.296 43.260 42.059 -0.159 0.000 1.240 167 L HN 0.482 nan 8.230 nan 0.000 0.427 168 R N 2.082 122.493 120.500 -0.147 0.000 2.686 168 R HA 0.774 5.108 4.340 -0.011 0.000 0.283 168 R C -1.435 174.665 176.300 -0.333 0.000 0.978 168 R CA -0.286 55.680 56.100 -0.223 0.000 0.897 168 R CB 1.768 31.939 30.300 -0.216 0.000 1.192 168 R HN 0.812 nan 8.270 nan 0.000 0.457 169 T N -0.030 114.267 114.554 -0.428 0.000 2.856 169 T HA 0.638 4.982 4.350 -0.011 0.000 0.283 169 T C -0.645 173.768 174.700 -0.479 0.000 1.008 169 T CA -0.711 61.030 62.100 -0.597 0.000 0.997 169 T CB 1.830 70.299 68.868 -0.666 0.000 0.992 169 T HN 0.225 nan 8.240 nan 0.000 0.454 170 V N 1.086 120.718 119.914 -0.470 0.000 2.686 170 V HA 0.862 4.975 4.120 -0.011 0.000 0.306 170 V C -0.316 175.680 176.094 -0.162 0.000 1.065 170 V CA -1.008 61.104 62.300 -0.313 0.000 0.894 170 V CB 1.574 33.266 31.823 -0.218 0.000 1.004 170 V HN 1.383 nan 8.190 nan 0.000 0.424 171 A N 2.547 125.334 122.820 -0.054 0.000 2.398 171 A HA 0.942 5.256 4.320 -0.011 0.000 0.301 171 A C -0.538 177.059 177.584 0.021 0.000 1.041 171 A CA -0.555 51.500 52.037 0.029 0.000 0.711 171 A CB 2.186 21.103 19.000 -0.139 0.000 1.240 171 A HN 0.885 nan 8.150 nan 0.000 0.420 172 T N 0.150 114.737 114.554 0.055 0.000 2.932 172 T HA 0.511 4.854 4.350 -0.011 0.000 0.318 172 T C -1.179 173.457 174.700 -0.106 0.000 1.265 172 T CA 0.074 62.142 62.100 -0.053 0.000 1.036 172 T CB 1.493 70.336 68.868 -0.042 0.000 1.209 172 T HN 0.763 nan 8.240 nan 0.000 0.484 173 D N 1.128 121.374 120.400 -0.256 0.000 2.479 173 D HA 0.310 4.943 4.640 -0.011 0.000 0.218 173 D C 1.436 177.168 176.300 -0.948 0.000 1.177 173 D CA 0.589 54.255 54.000 -0.557 0.000 0.830 173 D CB -0.090 40.528 40.800 -0.303 0.000 1.014 173 D HN 1.133 nan 8.370 nan 0.000 0.503 174 G N 0.456 108.938 108.800 -0.530 0.000 2.225 174 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.254 174 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.254 174 G C 0.950 175.542 174.900 -0.513 0.000 0.988 174 G CA 0.510 45.360 45.100 -0.417 0.000 0.625 174 G HN 0.507 nan 8.290 nan 0.000 0.527 175 H N -0.171 118.764 119.070 -0.224 0.000 2.800 175 H HA 0.225 4.774 4.556 -0.011 0.000 0.257 175 H C 1.440 176.627 175.328 -0.235 0.000 0.967 175 H CA 1.362 57.308 56.048 -0.171 0.000 1.192 175 H CB 0.863 30.518 29.762 -0.179 0.000 1.441 175 H HN 0.684 nan 8.280 nan 0.000 0.461 176 R N 0.343 120.713 120.500 -0.216 0.000 2.739 176 R HA 0.621 4.954 4.340 -0.011 0.000 0.271 176 R C -1.671 174.556 176.300 -0.120 0.000 1.010 176 R CA -0.811 55.181 56.100 -0.180 0.000 0.897 176 R CB 1.785 31.891 30.300 -0.325 0.000 1.236 176 R HN 0.046 nan 8.270 nan 0.000 0.466 177 L N 0.034 121.230 121.223 -0.046 0.000 2.409 177 L HA 0.965 5.298 4.340 -0.011 0.000 0.262 177 L C -1.403 175.430 176.870 -0.061 0.000 0.992 177 L CA -0.709 54.101 54.840 -0.051 0.000 0.817 177 L CB 2.427 44.486 42.059 -0.002 0.000 1.350 177 L HN 1.021 nan 8.230 nan 0.000 0.411 178 A N 3.397 126.119 122.820 -0.162 0.000 2.386 178 A HA 0.811 5.125 4.320 -0.011 0.000 0.311 178 A C -1.734 175.628 177.584 -0.369 0.000 1.068 178 A CA -0.533 51.322 52.037 -0.302 0.000 0.743 178 A CB 2.030 20.840 19.000 -0.318 0.000 1.258 178 A HN 0.767 nan 8.150 nan 0.000 0.429 179 V N 1.527 121.129 119.914 -0.520 0.000 2.808 179 V HA 0.714 4.827 4.120 -0.011 0.000 0.308 179 V C -1.213 174.598 176.094 -0.472 0.000 1.099 179 V CA -0.344 61.656 62.300 -0.500 0.000 0.920 179 V CB 1.454 32.901 31.823 -0.627 0.000 1.014 179 V HN 1.594 nan 8.190 nan 0.000 0.425 180 C N 4.931 123.998 119.300 -0.387 0.000 2.783 180 C HA 0.902 5.355 4.460 -0.011 0.000 0.312 180 C C -0.387 174.455 174.990 -0.247 0.000 1.182 180 C CA -0.024 58.829 59.018 -0.274 0.000 1.432 180 C CB 1.348 28.968 27.740 -0.200 0.000 1.933 180 C HN 1.026 nan 8.230 nan 0.000 0.473 181 S N 5.906 121.496 115.700 -0.182 0.000 2.538 181 S HA 0.807 5.271 4.470 -0.011 0.000 0.288 181 S C -0.991 173.551 174.600 -0.098 0.000 1.108 181 S CA -0.610 57.500 58.200 -0.149 0.000 0.971 181 S CB 1.566 64.685 63.200 -0.135 0.000 1.041 181 S HN 0.757 nan 8.310 nan 0.000 0.483 182 M N 3.649 123.200 119.600 -0.083 0.000 2.464 182 M HA 0.497 4.970 4.480 -0.011 0.000 0.308 182 M C -2.882 173.386 176.300 -0.055 0.000 1.127 182 M CA -2.528 52.740 55.300 -0.054 0.000 0.913 182 M CB 1.723 34.302 32.600 -0.035 0.000 1.689 182 M HN 0.287 nan 8.290 nan 0.000 0.445 183 P HA 0.310 nan 4.420 nan 0.000 0.275 183 P C 0.143 177.421 177.300 -0.036 0.000 1.227 183 P CA -0.161 62.914 63.100 -0.041 0.000 0.781 183 P CB 0.587 32.272 31.700 -0.026 0.000 0.906 184 I N -2.154 118.386 120.570 -0.050 0.000 4.147 184 I HA 0.430 4.594 4.170 -0.011 0.000 0.329 184 I C 1.073 177.182 176.117 -0.013 0.000 1.424 184 I CA -0.043 61.237 61.300 -0.034 0.000 1.127 184 I CB -0.127 37.825 38.000 -0.081 0.000 1.128 184 I HN 0.532 nan 8.210 nan 0.000 0.417 185 G N 1.576 110.366 108.800 -0.016 0.000 2.179 185 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.260 185 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.260 185 G C -0.072 174.828 174.900 0.000 0.000 0.977 185 G CA 0.430 45.528 45.100 -0.003 0.000 0.641 185 G HN 0.613 nan 8.290 nan 0.000 0.533 186 Q N -0.152 119.644 119.800 -0.007 0.000 2.372 186 Q HA 0.667 5.001 4.340 -0.011 0.000 0.273 186 Q C -0.457 175.534 176.000 -0.015 0.000 1.078 186 Q CA -0.509 55.294 55.803 0.002 0.000 0.806 186 Q CB 2.147 30.899 28.738 0.024 0.000 1.332 186 Q HN 0.139 nan 8.270 nan 0.000 0.435 187 S N 1.829 117.527 115.700 -0.004 0.000 2.523 187 S HA 0.572 5.035 4.470 -0.011 0.000 0.275 187 S C -0.843 173.757 174.600 -0.001 0.000 1.281 187 S CA -0.324 57.871 58.200 -0.007 0.000 1.050 187 S CB 0.104 63.305 63.200 0.001 0.000 0.937 187 S HN 0.387 nan 8.310 nan 0.000 0.492 188 L N 5.670 126.887 121.223 -0.010 0.000 2.371 188 L HA 0.614 4.947 4.340 -0.011 0.000 0.262 188 L C -2.083 174.801 176.870 0.023 0.000 1.006 188 L CA -2.134 52.707 54.840 0.001 0.000 0.818 188 L CB 1.689 43.713 42.059 -0.058 0.000 1.354 188 L HN 0.454 nan 8.230 nan 0.000 0.415 189 P HA 0.122 nan 4.420 nan 0.000 0.272 189 P C -0.845 176.509 177.300 0.090 0.000 1.230 189 P CA -0.418 62.729 63.100 0.078 0.000 0.788 189 P CB 0.738 32.510 31.700 0.120 0.000 0.949 190 S N 0.757 116.502 115.700 0.074 0.000 2.422 190 S HA 0.244 4.708 4.470 -0.011 0.000 0.283 190 S C -0.141 174.518 174.600 0.098 0.000 1.163 190 S CA 0.062 58.302 58.200 0.067 0.000 1.054 190 S CB -0.620 62.597 63.200 0.029 0.000 0.967 190 S HN 0.561 nan 8.310 nan 0.000 0.499 191 H N 0.710 119.799 119.070 0.032 0.000 2.974 191 H HA 0.553 5.104 4.556 -0.008 0.000 0.366 191 H C -1.121 174.235 175.328 0.047 0.000 1.155 191 H CA -0.285 55.791 56.048 0.047 0.000 1.186 191 H CB 1.590 31.393 29.762 0.068 0.000 1.799 191 H HN 0.555 nan 8.280 nan 0.000 0.541 192 S N 3.166 118.992 115.700 0.211 0.000 2.619 192 S HA 0.596 5.059 4.470 -0.011 0.000 0.280 192 S C -1.517 173.185 174.600 0.170 0.000 1.150 192 S CA -0.359 57.924 58.200 0.139 0.000 0.978 192 S CB 0.497 63.731 63.200 0.057 0.000 1.041 192 S HN 0.632 nan 8.310 nan 0.000 0.485 193 V N 2.665 122.667 119.914 0.148 0.000 3.007 193 V HA 0.723 4.836 4.120 -0.011 0.000 0.311 193 V C -1.046 175.104 176.094 0.093 0.000 1.120 193 V CA -1.031 61.341 62.300 0.121 0.000 0.980 193 V CB 1.742 33.629 31.823 0.106 0.000 1.033 193 V HN 0.797 nan 8.190 nan 0.000 0.429 194 I N 2.771 123.391 120.570 0.084 0.000 2.312 194 I HA 0.502 4.666 4.170 -0.011 0.000 0.290 194 I C -0.418 175.756 176.117 0.096 0.000 1.008 194 I CA -0.808 60.553 61.300 0.102 0.000 1.226 194 I CB 1.723 39.814 38.000 0.152 0.000 1.371 194 I HN 0.443 nan 8.210 nan 0.000 0.468 195 V N 8.864 128.870 119.914 0.153 0.000 2.383 195 V HA 0.290 4.403 4.120 -0.011 0.000 0.275 195 V C -1.912 174.250 176.094 0.115 0.000 1.036 195 V CA -1.816 60.540 62.300 0.092 0.000 0.889 195 V CB 1.157 33.005 31.823 0.041 0.000 0.985 195 V HN 0.571 nan 8.190 nan 0.000 0.459 196 P HA 0.023 nan 4.420 nan 0.000 0.266 196 P C 0.747 178.102 177.300 0.092 0.000 1.193 196 P CA 0.027 63.170 63.100 0.073 0.000 0.770 196 P CB 0.888 32.616 31.700 0.046 0.000 0.836 197 R N 3.996 124.546 120.500 0.083 0.000 2.133 197 R HA -0.235 4.099 4.340 -0.011 0.000 0.245 197 R C 2.071 178.414 176.300 0.072 0.000 1.137 197 R CA 2.705 58.851 56.100 0.077 0.000 0.947 197 R CB -0.377 29.962 30.300 0.064 0.000 0.865 197 R HN 0.524 nan 8.270 nan 0.000 0.437 198 K N -1.111 119.331 120.400 0.069 0.000 2.211 198 K HA -0.028 4.286 4.320 -0.011 0.000 0.203 198 K C 1.960 178.619 176.600 0.099 0.000 1.050 198 K CA 1.485 57.814 56.287 0.070 0.000 0.945 198 K CB -0.265 32.274 32.500 0.065 0.000 0.732 198 K HN 0.313 nan 8.250 nan 0.000 0.451 199 G N 1.616 110.500 108.800 0.141 0.000 2.402 199 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.216 199 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.216 199 G C 1.564 176.540 174.900 0.126 0.000 1.162 199 G CA 0.673 45.931 45.100 0.263 0.000 0.777 199 G HN 0.155 nan 8.290 nan 0.000 0.539 200 V N 1.748 121.721 119.914 0.098 0.000 2.343 200 V HA -0.150 3.964 4.120 -0.011 0.000 0.247 200 V C 2.798 178.891 176.094 -0.003 0.000 1.051 200 V CA 1.186 63.535 62.300 0.082 0.000 1.036 200 V CB -0.344 31.564 31.823 0.142 0.000 0.654 200 V HN 0.272 nan 8.190 nan 0.000 0.451 201 I N -0.196 120.371 120.570 -0.005 0.000 2.226 201 I HA -0.134 4.030 4.170 -0.011 0.000 0.245 201 I C 2.561 178.604 176.117 -0.122 0.000 1.100 201 I CA 1.288 62.565 61.300 -0.038 0.000 1.374 201 I CB -1.494 36.501 38.000 -0.009 0.000 1.057 201 I HN 0.332 nan 8.210 nan 0.000 0.413 202 E N 0.794 120.883 120.200 -0.184 0.000 2.077 202 E HA -0.156 4.187 4.350 -0.011 0.000 0.193 202 E C 2.393 178.612 176.600 -0.635 0.000 0.989 202 E CA 0.671 56.848 56.400 -0.371 0.000 0.800 202 E CB -0.449 29.028 29.700 -0.372 0.000 0.746 202 E HN 0.434 nan 8.360 nan 0.000 0.452 203 L N 0.146 120.931 121.223 -0.731 0.000 2.012 203 L HA -0.235 4.099 4.340 -0.011 0.000 0.210 203 L C 2.473 179.171 176.870 -0.287 0.000 1.073 203 L CA 1.388 55.876 54.840 -0.586 0.000 0.748 203 L CB -0.172 41.716 42.059 -0.285 0.000 0.891 203 L HN 0.198 nan 8.230 nan 0.000 0.431 204 M N -0.152 119.342 119.600 -0.177 0.000 2.117 204 M HA -0.228 4.246 4.480 -0.011 0.000 0.262 204 M C 2.240 178.467 176.300 -0.123 0.000 1.065 204 M CA 1.745 56.987 55.300 -0.098 0.000 1.114 204 M CB -0.531 32.042 32.600 -0.046 0.000 1.361 204 M HN 0.039 nan 8.290 nan 0.000 0.408 205 R N -0.310 120.096 120.500 -0.157 0.000 2.159 205 R HA -0.164 4.170 4.340 -0.011 0.000 0.237 205 R C 2.088 178.270 176.300 -0.198 0.000 1.131 205 R CA 1.852 57.859 56.100 -0.155 0.000 0.982 205 R CB -0.554 29.653 30.300 -0.155 0.000 0.868 205 R HN 0.647 nan 8.270 nan 0.000 0.453 206 M N -0.943 118.510 119.600 -0.246 0.000 2.506 206 M HA 0.096 4.569 4.480 -0.011 0.000 0.260 206 M C -0.346 175.822 176.300 -0.219 0.000 1.104 206 M CA 0.771 55.899 55.300 -0.286 0.000 1.112 206 M CB 0.329 32.752 32.600 -0.294 0.000 1.401 206 M HN -0.184 nan 8.290 nan 0.000 0.473 207 L N 1.831 122.968 121.223 -0.143 0.000 2.334 207 L HA 0.321 4.654 4.340 -0.011 0.000 0.277 207 L C 0.427 177.256 176.870 -0.070 0.000 1.075 207 L CA 0.372 55.161 54.840 -0.084 0.000 0.804 207 L CB 1.006 43.037 42.059 -0.047 0.000 1.174 207 L HN 0.147 nan 8.230 nan 0.000 0.438 208 D N 1.115 121.488 120.400 -0.047 0.000 2.417 208 D HA 0.163 4.796 4.640 -0.011 0.000 0.207 208 D C 1.525 177.815 176.300 -0.016 0.000 1.075 208 D CA 0.902 54.882 54.000 -0.035 0.000 0.851 208 D CB 0.784 41.571 40.800 -0.022 0.000 0.976 208 D HN 0.809 nan 8.370 nan 0.000 0.505 209 G N 0.647 109.442 108.800 -0.008 0.000 2.196 209 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.268 209 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.268 209 G C 0.896 175.799 174.900 0.004 0.000 0.975 209 G CA 0.608 45.708 45.100 0.000 0.000 0.648 209 G HN 0.582 nan 8.290 nan 0.000 0.538 210 G N -0.857 107.947 108.800 0.006 0.000 2.667 210 G HA2 0.404 4.358 3.960 -0.011 0.000 0.250 210 G HA3 0.404 4.358 3.960 -0.011 0.000 0.250 210 G C 0.658 175.566 174.900 0.013 0.000 1.212 210 G CA 0.496 45.603 45.100 0.012 0.000 0.874 210 G HN 0.099 nan 8.290 nan 0.000 0.561 211 D N -0.561 119.847 120.400 0.014 0.000 2.224 211 D HA -0.100 4.534 4.640 -0.011 0.000 0.205 211 D C 1.093 177.403 176.300 0.016 0.000 0.965 211 D CA 0.289 54.297 54.000 0.014 0.000 0.852 211 D CB -0.336 40.471 40.800 0.012 0.000 0.947 211 D HN 0.588 nan 8.370 nan 0.000 0.494 212 N N 1.612 120.322 118.700 0.016 0.000 1.604 212 N HA -0.151 4.582 4.740 -0.011 0.000 0.396 212 N C -2.573 172.947 175.510 0.017 0.000 1.139 212 N CA -0.577 52.483 53.050 0.018 0.000 0.747 212 N CB 0.522 39.026 38.487 0.028 0.000 0.960 212 N HN 0.002 nan 8.380 nan 0.000 0.563 213 P HA 0.003 nan 4.420 nan 0.000 0.266 213 P C -0.696 176.607 177.300 0.005 0.000 1.195 213 P CA -0.070 63.034 63.100 0.006 0.000 0.768 213 P CB 0.669 32.362 31.700 -0.012 0.000 0.838 214 L N 3.469 124.704 121.223 0.021 0.000 2.333 214 L HA 0.606 4.939 4.340 -0.011 0.000 0.280 214 L C -0.282 176.583 176.870 -0.008 0.000 1.004 214 L CA -0.809 54.044 54.840 0.022 0.000 0.820 214 L CB 1.445 43.530 42.059 0.043 0.000 1.247 214 L HN 0.123 nan 8.230 nan 0.000 0.416 215 R N 3.798 124.280 120.500 -0.030 0.000 2.294 215 R HA 0.738 5.072 4.340 -0.011 0.000 0.319 215 R C -1.740 174.480 176.300 -0.134 0.000 0.984 215 R CA -0.407 55.644 56.100 -0.083 0.000 0.861 215 R CB 1.290 31.553 30.300 -0.061 0.000 1.104 215 R HN 0.518 nan 8.270 nan 0.000 0.451 216 V N 5.171 124.872 119.914 -0.356 0.000 2.513 216 V HA 0.459 4.573 4.120 -0.011 0.000 0.299 216 V C -0.459 175.377 176.094 -0.431 0.000 1.035 216 V CA -0.679 61.342 62.300 -0.465 0.000 0.889 216 V CB 1.795 33.096 31.823 -0.869 0.000 0.988 216 V HN 0.755 nan 8.190 nan 0.000 0.440 217 Q N 4.214 123.907 119.800 -0.179 0.000 2.304 217 Q HA 0.656 4.989 4.340 -0.011 0.000 0.270 217 Q C -1.401 174.645 176.000 0.077 0.000 1.035 217 Q CA -0.444 55.327 55.803 -0.053 0.000 0.781 217 Q CB 3.022 31.765 28.738 0.008 0.000 1.261 217 Q HN 0.649 nan 8.270 nan 0.000 0.444 218 I N 1.415 122.008 120.570 0.037 0.000 2.406 218 I HA 0.585 4.749 4.170 -0.011 0.000 0.290 218 I C 0.403 176.570 176.117 0.084 0.000 0.999 218 I CA -0.652 60.648 61.300 0.000 0.000 1.124 218 I CB 1.793 39.733 38.000 -0.100 0.000 1.289 218 I HN 0.658 nan 8.210 nan 0.000 0.441 219 G N 2.259 111.109 108.800 0.084 0.000 2.887 219 G HA2 0.356 4.309 3.960 -0.011 0.000 0.277 219 G HA3 0.356 4.309 3.960 -0.011 0.000 0.277 219 G C 0.800 175.723 174.900 0.038 0.000 1.346 219 G CA -0.014 45.183 45.100 0.162 0.000 1.058 219 G HN 0.612 nan 8.290 nan 0.000 0.535 220 S N -0.831 114.915 115.700 0.077 0.000 2.368 220 S HA -0.134 4.329 4.470 -0.011 0.000 0.225 220 S C 1.319 175.907 174.600 -0.021 0.000 1.030 220 S CA 1.639 59.875 58.200 0.061 0.000 0.999 220 S CB -0.232 63.007 63.200 0.064 0.000 0.844 220 S HN 0.571 nan 8.310 nan 0.000 0.459 221 N N 0.816 119.448 118.700 -0.113 0.000 2.159 221 N HA 0.348 5.082 4.740 -0.011 0.000 0.217 221 N C -0.988 174.299 175.510 -0.372 0.000 1.223 221 N CA -0.261 52.679 53.050 -0.183 0.000 0.896 221 N CB 0.534 38.938 38.487 -0.139 0.000 1.064 221 N HN 0.366 nan 8.380 nan 0.000 0.518 222 N N 0.096 118.429 118.700 -0.611 0.000 2.494 222 N HA 0.509 5.243 4.740 -0.011 0.000 0.270 222 N C -1.900 173.062 175.510 -0.913 0.000 1.285 222 N CA -0.656 51.794 53.050 -0.999 0.000 0.812 222 N CB 2.471 39.696 38.487 -2.103 0.000 1.557 222 N HN -0.075 nan 8.380 nan 0.000 0.487 223 I N 0.009 120.179 120.570 -0.667 0.000 2.730 223 I HA 0.561 4.724 4.170 -0.011 0.000 0.298 223 I C -1.364 174.665 176.117 -0.146 0.000 1.089 223 I CA -0.761 60.338 61.300 -0.335 0.000 1.041 223 I CB 1.784 39.631 38.000 -0.255 0.000 1.235 223 I HN 0.493 nan 8.210 nan 0.000 0.423 224 R N 5.568 126.126 120.500 0.097 0.000 2.621 224 R HA 0.840 5.173 4.340 -0.011 0.000 0.284 224 R C -2.011 174.336 176.300 0.079 0.000 0.998 224 R CA -0.562 55.623 56.100 0.142 0.000 0.895 224 R CB 2.043 32.523 30.300 0.299 0.000 1.195 224 R HN 0.701 nan 8.270 nan 0.000 0.450 225 A N 2.987 125.882 122.820 0.125 0.000 2.371 225 A HA 0.481 4.794 4.320 -0.011 0.000 0.311 225 A C -1.732 175.964 177.584 0.185 0.000 1.068 225 A CA -0.614 51.496 52.037 0.121 0.000 0.744 225 A CB 1.379 20.455 19.000 0.126 0.000 1.239 225 A HN 0.760 nan 8.150 nan 0.000 0.435 226 H N 1.743 120.840 119.070 0.044 0.000 2.727 226 H HA 0.644 5.198 4.556 -0.003 0.000 0.330 226 H C -1.576 173.787 175.328 0.058 0.000 0.986 226 H CA -0.787 55.296 56.048 0.058 0.000 1.251 226 H CB 1.361 31.132 29.762 0.014 0.000 1.493 226 H HN 0.489 nan 8.280 nan 0.000 0.515 227 V N 3.530 123.669 119.914 0.375 0.000 2.709 227 V HA 0.655 4.768 4.120 -0.011 0.000 0.308 227 V C 1.170 177.436 176.094 0.286 0.000 1.062 227 V CA -0.316 62.106 62.300 0.204 0.000 0.901 227 V CB 1.164 33.077 31.823 0.150 0.000 1.003 227 V HN 1.015 nan 8.190 nan 0.000 0.425 228 G N 3.124 112.008 108.800 0.139 0.000 2.651 228 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.315 228 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.315 228 G C 0.078 175.069 174.900 0.153 0.000 1.258 228 G CA 0.874 46.055 45.100 0.135 0.000 1.002 228 G HN 0.820 nan 8.290 nan 0.000 0.551 229 D N 0.858 121.280 120.400 0.036 0.000 2.643 229 D HA 0.451 5.085 4.640 -0.011 0.000 0.244 229 D C -0.311 175.740 176.300 -0.415 0.000 1.257 229 D CA 0.238 54.150 54.000 -0.146 0.000 0.831 229 D CB -0.045 40.583 40.800 -0.287 0.000 1.043 229 D HN 0.156 nan 8.370 nan 0.000 0.488 230 F N 0.371 120.379 119.950 0.096 0.000 2.551 230 F HA 0.527 5.045 4.527 -0.014 0.000 0.316 230 F C 0.189 175.970 175.800 -0.033 0.000 1.089 230 F CA -0.933 57.079 58.000 0.020 0.000 0.915 230 F CB 2.078 41.101 39.000 0.038 0.000 1.186 230 F HN -0.289 nan 8.300 nan 0.000 0.456 231 I N 3.424 124.038 120.570 0.073 0.000 2.478 231 I HA 0.294 4.457 4.170 -0.011 0.000 0.287 231 I C -1.415 174.779 176.117 0.128 0.000 1.042 231 I CA -0.649 60.618 61.300 -0.055 0.000 1.067 231 I CB 1.953 39.784 38.000 -0.282 0.000 1.233 231 I HN 0.427 nan 8.210 nan 0.000 0.431 232 F N 5.694 125.651 119.950 0.011 0.000 2.469 232 F HA 0.697 5.216 4.527 -0.014 0.000 0.332 232 F C -0.485 175.328 175.800 0.022 0.000 1.103 232 F CA -0.096 57.915 58.000 0.017 0.000 0.979 232 F CB 1.710 40.712 39.000 0.003 0.000 1.137 232 F HN 0.297 nan 8.300 nan 0.000 0.463 233 T N 4.080 118.140 114.554 -0.822 0.000 2.886 233 T HA 0.514 4.857 4.350 -0.011 0.000 0.292 233 T C -1.247 172.870 174.700 -0.973 0.000 1.012 233 T CA -0.755 60.977 62.100 -0.614 0.000 0.982 233 T CB 1.566 70.347 68.868 -0.144 0.000 1.018 233 T HN 0.607 nan 8.240 nan 0.000 0.451 234 S N 1.694 116.963 115.700 -0.718 0.000 2.548 234 S HA 0.532 4.995 4.470 -0.011 0.000 0.286 234 S C -0.535 173.842 174.600 -0.373 0.000 1.098 234 S CA -0.942 56.973 58.200 -0.475 0.000 0.930 234 S CB 0.828 63.855 63.200 -0.288 0.000 1.070 234 S HN 0.577 nan 8.310 nan 0.000 0.480 235 K N 2.159 122.390 120.400 -0.281 0.000 2.336 235 K HA 0.277 4.590 4.320 -0.011 0.000 0.262 235 K C -0.404 176.078 176.600 -0.196 0.000 0.992 235 K CA 0.007 56.139 56.287 -0.257 0.000 0.927 235 K CB 0.207 32.605 32.500 -0.170 0.000 0.956 235 K HN 0.497 nan 8.250 nan 0.000 0.495 236 L N 0.904 122.020 121.223 -0.180 0.000 2.352 236 L HA 0.342 4.675 4.340 -0.011 0.000 0.269 236 L C -0.205 176.634 176.870 -0.052 0.000 1.034 236 L CA -1.264 53.513 54.840 -0.104 0.000 0.806 236 L CB 1.538 43.534 42.059 -0.106 0.000 1.244 236 L HN 0.254 nan 8.230 nan 0.000 0.447 237 V N 0.956 120.867 119.914 -0.005 0.000 2.498 237 V HA 0.102 4.216 4.120 -0.011 0.000 0.279 237 V C 0.151 176.262 176.094 0.029 0.000 1.048 237 V CA -0.401 61.910 62.300 0.019 0.000 0.967 237 V CB 1.158 33.011 31.823 0.050 0.000 0.988 237 V HN 0.636 nan 8.190 nan 0.000 0.473 238 D N 2.586 123.000 120.400 0.022 0.000 2.358 238 D HA 0.536 5.170 4.640 -0.011 0.000 0.244 238 D C 0.490 176.823 176.300 0.055 0.000 1.163 238 D CA 1.435 55.454 54.000 0.031 0.000 0.945 238 D CB 1.739 42.549 40.800 0.016 0.000 1.152 238 D HN 0.908 nan 8.370 nan 0.000 0.451 239 G N 0.579 109.414 108.800 0.058 0.000 2.566 239 G HA2 -0.137 3.817 3.960 -0.011 0.000 0.599 239 G HA3 -0.137 3.817 3.960 -0.011 0.000 0.599 239 G C -0.557 174.407 174.900 0.107 0.000 1.292 239 G CA -0.763 44.380 45.100 0.072 0.000 0.922 239 G HN 0.521 nan 8.290 nan 0.000 0.514 240 R N -1.277 119.291 120.500 0.113 0.000 2.528 240 R HA 0.774 5.108 4.340 -0.011 0.000 0.271 240 R C -0.586 175.842 176.300 0.213 0.000 1.056 240 R CA -0.347 55.835 56.100 0.136 0.000 1.117 240 R CB 0.614 30.962 30.300 0.079 0.000 1.085 240 R HN 0.565 nan 8.270 nan 0.000 0.530 241 F N 3.556 123.552 119.950 0.077 0.000 2.520 241 F HA 0.536 5.058 4.527 -0.008 0.000 0.322 241 F C -1.751 174.098 175.800 0.082 0.000 1.103 241 F CA -2.270 55.777 58.000 0.078 0.000 0.926 241 F CB 1.358 40.391 39.000 0.056 0.000 1.154 241 F HN 0.513 nan 8.300 nan 0.000 0.453 242 P HA 0.042 nan 4.420 nan 0.000 0.269 242 P C -1.268 176.157 177.300 0.207 0.000 1.217 242 P CA -0.062 63.041 63.100 0.006 0.000 0.783 242 P CB 0.610 32.244 31.700 -0.109 0.000 0.898 243 D N 0.614 121.087 120.400 0.121 0.000 2.313 243 D HA 0.022 4.656 4.640 -0.011 0.000 0.239 243 D C 1.079 177.418 176.300 0.064 0.000 1.142 243 D CA -0.510 53.546 54.000 0.094 0.000 0.847 243 D CB 0.336 41.131 40.800 -0.009 0.000 1.082 243 D HN 0.391 nan 8.370 nan 0.000 0.480 244 Y N 3.900 124.257 120.300 0.095 0.000 2.274 244 Y HA -0.099 4.444 4.550 -0.011 0.000 0.290 244 Y C 1.797 177.709 175.900 0.021 0.000 1.145 244 Y CA 0.952 59.084 58.100 0.054 0.000 1.203 244 Y CB -0.284 38.195 38.460 0.032 0.000 0.984 244 Y HN 0.271 nan 8.280 nan 0.000 0.533 245 R N 0.489 120.529 120.500 -0.766 0.000 2.120 245 R HA -0.076 4.258 4.340 -0.011 0.000 0.234 245 R C 2.256 178.433 176.300 -0.204 0.000 1.123 245 R CA 1.783 57.553 56.100 -0.550 0.000 0.975 245 R CB -0.287 29.689 30.300 -0.540 0.000 0.866 245 R HN 0.383 nan 8.270 nan 0.000 0.446 246 R N -0.297 120.121 120.500 -0.137 0.000 2.240 246 R HA 0.037 4.370 4.340 -0.011 0.000 0.203 246 R C 1.771 178.060 176.300 -0.019 0.000 1.011 246 R CA 0.452 56.516 56.100 -0.060 0.000 1.007 246 R CB 0.326 30.600 30.300 -0.044 0.000 0.911 246 R HN 0.048 nan 8.270 nan 0.000 0.468 247 V N 1.193 121.110 119.914 0.004 0.000 3.052 247 V HA 0.016 4.129 4.120 -0.011 0.000 0.254 247 V C 0.978 177.098 176.094 0.044 0.000 1.100 247 V CA 0.544 62.864 62.300 0.034 0.000 1.112 247 V CB -0.096 31.763 31.823 0.060 0.000 0.738 247 V HN 0.184 nan 8.190 nan 0.000 0.469 248 L N 2.238 123.487 121.223 0.043 0.000 2.455 248 L HA 0.185 4.518 4.340 -0.011 0.000 0.272 248 L C -2.061 174.831 176.870 0.036 0.000 1.174 248 L CA -1.482 53.391 54.840 0.054 0.000 0.869 248 L CB -0.232 41.865 42.059 0.063 0.000 1.130 248 L HN 0.107 nan 8.230 nan 0.000 0.474 249 P HA -0.015 nan 4.420 nan 0.000 0.262 249 P C 0.014 177.330 177.300 0.025 0.000 1.182 249 P CA 0.053 63.174 63.100 0.035 0.000 0.761 249 P CB 0.426 32.151 31.700 0.040 0.000 0.795 250 K N 2.506 122.917 120.400 0.019 0.000 2.167 250 K HA -0.048 4.265 4.320 -0.011 0.000 0.203 250 K C 0.663 177.273 176.600 0.017 0.000 1.052 250 K CA 0.940 57.234 56.287 0.013 0.000 0.956 250 K CB 0.114 32.618 32.500 0.008 0.000 0.735 250 K HN 0.369 nan 8.250 nan 0.000 0.451 251 N N 1.244 119.955 118.700 0.018 0.000 2.700 251 N HA 0.210 4.944 4.740 -0.011 0.000 0.242 251 N C -2.912 172.606 175.510 0.013 0.000 1.541 251 N CA -1.052 52.011 53.050 0.021 0.000 0.764 251 N CB 1.097 39.596 38.487 0.020 0.000 1.319 251 N HN -0.071 nan 8.380 nan 0.000 0.518 252 P HA 0.154 nan 4.420 nan 0.000 0.271 252 P C -0.473 176.777 177.300 -0.083 0.000 1.216 252 P CA 0.042 63.108 63.100 -0.057 0.000 0.771 252 P CB 0.721 32.357 31.700 -0.107 0.000 0.864 253 D N 0.763 121.115 120.400 -0.080 0.000 2.535 253 D HA 0.110 4.744 4.640 -0.011 0.000 0.229 253 D C -0.284 175.980 176.300 -0.059 0.000 1.238 253 D CA -0.098 53.891 54.000 -0.019 0.000 0.824 253 D CB 0.182 40.995 40.800 0.022 0.000 1.045 253 D HN 0.241 nan 8.370 nan 0.000 0.500 254 K N 0.089 120.356 120.400 -0.221 0.000 2.507 254 K HA 0.425 4.738 4.320 -0.011 0.000 0.251 254 K C -1.579 174.830 176.600 -0.318 0.000 0.943 254 K CA -0.605 55.595 56.287 -0.145 0.000 0.794 254 K CB 1.664 34.217 32.500 0.089 0.000 1.188 254 K HN 0.012 nan 8.250 nan 0.000 0.428 255 H N 1.673 120.688 119.070 -0.091 0.000 2.800 255 H HA 0.345 4.895 4.556 -0.011 0.000 0.322 255 H C -1.322 174.048 175.328 0.070 0.000 0.979 255 H CA -0.627 55.416 56.048 -0.008 0.000 1.277 255 H CB 1.219 30.950 29.762 -0.051 0.000 1.484 255 H HN 0.264 nan 8.280 nan 0.000 0.512 256 L N 2.850 124.239 121.223 0.277 0.000 2.296 256 L HA 0.452 4.786 4.340 -0.011 0.000 0.286 256 L C -0.665 176.305 176.870 0.166 0.000 1.023 256 L CA -0.270 54.750 54.840 0.300 0.000 0.812 256 L CB 0.956 43.171 42.059 0.260 0.000 1.223 256 L HN 0.622 nan 8.230 nan 0.000 0.421 257 E N 4.522 124.803 120.200 0.136 0.000 2.210 257 E HA 0.774 5.117 4.350 -0.011 0.000 0.266 257 E C -1.274 175.364 176.600 0.063 0.000 0.883 257 E CA -0.875 55.574 56.400 0.081 0.000 0.761 257 E CB 2.168 31.906 29.700 0.063 0.000 1.156 257 E HN 0.707 nan 8.360 nan 0.000 0.412 258 A N 1.667 124.511 122.820 0.039 0.000 2.606 258 A HA 0.716 5.029 4.320 -0.011 0.000 0.293 258 A C -0.252 177.338 177.584 0.010 0.000 1.082 258 A CA -0.470 51.584 52.037 0.028 0.000 0.685 258 A CB 1.463 20.482 19.000 0.033 0.000 1.284 258 A HN 0.591 nan 8.150 nan 0.000 0.408 259 G N -0.525 108.280 108.800 0.008 0.000 2.380 259 G HA2 0.329 4.282 3.960 -0.011 0.000 0.242 259 G HA3 0.329 4.282 3.960 -0.011 0.000 0.242 259 G C 1.063 175.953 174.900 -0.016 0.000 1.298 259 G CA 0.468 45.566 45.100 -0.002 0.000 0.878 259 G HN 1.391 nan 8.290 nan 0.000 0.542 260 C N 1.788 121.071 119.300 -0.029 0.000 2.453 260 C HA -0.084 4.369 4.460 -0.011 0.000 0.277 260 C C 2.419 177.376 174.990 -0.056 0.000 1.262 260 C CA 1.718 60.703 59.018 -0.056 0.000 1.718 260 C CB -0.808 26.895 27.740 -0.062 0.000 2.031 260 C HN 0.972 nan 8.230 nan 0.000 0.480 261 D N -0.118 120.258 120.400 -0.039 0.000 2.097 261 D HA -0.145 4.489 4.640 -0.011 0.000 0.195 261 D C 2.136 178.427 176.300 -0.014 0.000 0.989 261 D CA 1.640 55.622 54.000 -0.031 0.000 0.827 261 D CB -0.306 40.480 40.800 -0.022 0.000 0.966 261 D HN 0.562 nan 8.370 nan 0.000 0.456 262 L N -0.251 120.970 121.223 -0.004 0.000 2.042 262 L HA -0.136 4.198 4.340 -0.011 0.000 0.210 262 L C 2.497 179.387 176.870 0.033 0.000 1.076 262 L CA 0.565 55.413 54.840 0.014 0.000 0.749 262 L CB -0.523 41.546 42.059 0.016 0.000 0.893 262 L HN 0.258 nan 8.230 nan 0.000 0.432 263 L N 0.231 121.468 121.223 0.023 0.000 2.017 263 L HA -0.245 4.089 4.340 -0.011 0.000 0.208 263 L C 2.590 179.503 176.870 0.072 0.000 1.073 263 L CA 1.839 56.713 54.840 0.057 0.000 0.745 263 L CB -0.647 41.407 42.059 -0.008 0.000 0.894 263 L HN 0.136 nan 8.230 nan 0.000 0.432 264 K N -1.224 119.162 120.400 -0.023 0.000 2.032 264 K HA -0.223 4.090 4.320 -0.011 0.000 0.209 264 K C 2.039 178.668 176.600 0.048 0.000 1.048 264 K CA 1.669 57.935 56.287 -0.035 0.000 0.927 264 K CB -0.058 32.392 32.500 -0.083 0.000 0.712 264 K HN 0.392 nan 8.250 nan 0.000 0.441 265 Q N -0.226 119.596 119.800 0.036 0.000 2.167 265 Q HA -0.082 4.251 4.340 -0.011 0.000 0.202 265 Q C 1.976 178.015 176.000 0.065 0.000 0.970 265 Q CA 1.428 57.254 55.803 0.037 0.000 0.855 265 Q CB -0.265 28.484 28.738 0.018 0.000 0.911 265 Q HN 0.410 nan 8.270 nan 0.000 0.438 266 A N -0.232 122.646 122.820 0.096 0.000 1.897 266 A HA -0.079 4.234 4.320 -0.011 0.000 0.215 266 A C 1.984 179.628 177.584 0.100 0.000 1.181 266 A CA 0.683 52.772 52.037 0.087 0.000 0.620 266 A CB -0.805 18.246 19.000 0.085 0.000 0.821 266 A HN 0.272 nan 8.150 nan 0.000 0.443 267 F N 0.362 120.299 119.950 -0.022 0.000 2.126 267 F HA -0.203 4.318 4.527 -0.010 0.000 0.299 267 F C 2.810 178.595 175.800 -0.025 0.000 1.096 267 F CA 1.218 59.205 58.000 -0.022 0.000 1.255 267 F CB -0.142 38.835 39.000 -0.038 0.000 0.997 267 F HN 0.283 nan 8.300 nan 0.000 0.479 268 A N -0.095 122.822 122.820 0.162 0.000 1.933 268 A HA -0.186 4.127 4.320 -0.011 0.000 0.218 268 A C 2.229 179.832 177.584 0.031 0.000 1.175 268 A CA 1.570 53.651 52.037 0.073 0.000 0.628 268 A CB -0.555 18.471 19.000 0.043 0.000 0.814 268 A HN 0.313 nan 8.150 nan 0.000 0.444 269 R N -0.894 119.620 120.500 0.022 0.000 2.062 269 R HA 0.031 4.365 4.340 -0.011 0.000 0.226 269 R C 2.554 178.843 176.300 -0.018 0.000 1.125 269 R CA 1.042 57.143 56.100 0.001 0.000 0.966 269 R CB -0.410 29.890 30.300 0.000 0.000 0.861 269 R HN 0.492 nan 8.270 nan 0.000 0.433 270 A N 1.368 124.162 122.820 -0.042 0.000 1.902 270 A HA -0.130 4.183 4.320 -0.011 0.000 0.217 270 A C 2.343 179.892 177.584 -0.058 0.000 1.181 270 A CA 1.703 53.696 52.037 -0.073 0.000 0.623 270 A CB -0.633 18.278 19.000 -0.148 0.000 0.818 270 A HN 0.399 nan 8.150 nan 0.000 0.443 271 A N 0.016 122.808 122.820 -0.046 0.000 2.032 271 A HA -0.133 4.180 4.320 -0.011 0.000 0.221 271 A C 1.994 179.571 177.584 -0.012 0.000 1.165 271 A CA 1.503 53.527 52.037 -0.021 0.000 0.645 271 A CB -0.749 18.255 19.000 0.007 0.000 0.807 271 A HN 0.555 nan 8.150 nan 0.000 0.453 272 I N -0.876 119.687 120.570 -0.011 0.000 2.315 272 I HA -0.235 3.929 4.170 -0.011 0.000 0.251 272 I C 1.408 177.520 176.117 -0.009 0.000 1.125 272 I CA 1.169 62.464 61.300 -0.008 0.000 1.392 272 I CB -0.174 37.821 38.000 -0.008 0.000 1.065 272 I HN 0.249 nan 8.210 nan 0.000 0.424 273 L N 0.236 121.451 121.223 -0.014 0.000 2.872 273 L HA 0.188 4.522 4.340 -0.011 0.000 0.245 273 L C 0.970 177.834 176.870 -0.011 0.000 1.211 273 L CA -0.362 54.470 54.840 -0.013 0.000 1.013 273 L CB -0.193 41.855 42.059 -0.018 0.000 1.326 273 L HN 0.210 nan 8.230 nan 0.000 0.525 274 S N -1.570 114.128 115.700 -0.005 0.000 2.681 274 S HA 0.207 4.671 4.470 -0.011 0.000 0.270 274 S C 0.251 174.867 174.600 0.027 0.000 1.209 274 S CA -0.689 57.518 58.200 0.012 0.000 0.988 274 S CB 1.231 64.442 63.200 0.017 0.000 1.006 274 S HN 0.211 nan 8.310 nan 0.000 0.558 275 N N 0.952 119.685 118.700 0.055 0.000 2.468 275 N HA 0.003 4.736 4.740 -0.011 0.000 0.265 275 N C 0.752 176.308 175.510 0.077 0.000 1.199 275 N CA 0.241 53.327 53.050 0.060 0.000 0.928 275 N CB 0.506 39.031 38.487 0.063 0.000 1.059 275 N HN 0.736 nan 8.380 nan 0.000 0.467 276 E N 2.885 123.112 120.200 0.046 0.000 2.153 276 E HA -0.144 4.199 4.350 -0.011 0.000 0.194 276 E C 0.952 177.580 176.600 0.047 0.000 0.988 276 E CA 0.985 57.406 56.400 0.035 0.000 0.811 276 E CB 0.248 29.960 29.700 0.020 0.000 0.746 276 E HN 0.589 nan 8.360 nan 0.000 0.466 277 K N -0.034 120.410 120.400 0.075 0.000 2.365 277 K HA 0.041 4.355 4.320 -0.011 0.000 0.197 277 K C 0.317 177.008 176.600 0.153 0.000 1.042 277 K CA 0.356 56.695 56.287 0.087 0.000 0.987 277 K CB 0.403 32.951 32.500 0.079 0.000 0.779 277 K HN 0.135 nan 8.250 nan 0.000 0.484 278 F N 1.649 121.573 119.950 -0.043 0.000 3.159 278 F HA 0.256 4.776 4.527 -0.010 0.000 0.394 278 F C -1.081 174.681 175.800 -0.063 0.000 1.214 278 F CA -0.780 57.185 58.000 -0.058 0.000 1.241 278 F CB 0.651 39.622 39.000 -0.049 0.000 2.238 278 F HN -0.313 nan 8.300 nan 0.000 0.658 279 R N 3.062 123.536 120.500 -0.043 0.000 2.220 279 R HA 0.484 4.817 4.340 -0.011 0.000 0.340 279 R C 0.260 176.516 176.300 -0.074 0.000 1.076 279 R CA -0.194 55.901 56.100 -0.009 0.000 0.920 279 R CB 1.020 31.295 30.300 -0.043 0.000 1.062 279 R HN 0.631 nan 8.270 nan 0.000 0.469 280 G N 1.118 109.949 108.800 0.052 0.000 2.537 280 G HA2 0.599 4.553 3.960 -0.011 0.000 0.308 280 G HA3 0.599 4.553 3.960 -0.011 0.000 0.308 280 G C -0.741 174.173 174.900 0.024 0.000 1.237 280 G CA -0.530 44.595 45.100 0.041 0.000 0.968 280 G HN 0.362 nan 8.290 nan 0.000 0.481 281 V N -2.064 117.852 119.914 0.002 0.000 3.078 281 V HA 0.912 5.025 4.120 -0.011 0.000 0.311 281 V C -0.834 175.240 176.094 -0.034 0.000 1.138 281 V CA -1.486 60.768 62.300 -0.077 0.000 1.007 281 V CB 1.993 33.639 31.823 -0.295 0.000 1.045 281 V HN 0.719 nan 8.190 nan 0.000 0.432 282 R N 1.860 122.330 120.500 -0.049 0.000 2.393 282 R HA 0.799 5.133 4.340 -0.011 0.000 0.310 282 R C -1.382 174.919 176.300 0.001 0.000 0.968 282 R CA -0.916 55.175 56.100 -0.016 0.000 0.867 282 R CB 1.027 31.316 30.300 -0.018 0.000 1.124 282 R HN 0.844 nan 8.270 nan 0.000 0.450 283 L N 4.982 126.245 121.223 0.066 0.000 2.307 283 L HA 0.431 4.765 4.340 -0.011 0.000 0.284 283 L C -1.008 175.938 176.870 0.127 0.000 1.023 283 L CA -0.619 54.282 54.840 0.102 0.000 0.810 283 L CB 1.296 43.480 42.059 0.209 0.000 1.231 283 L HN 0.580 nan 8.230 nan 0.000 0.423 284 Y N 4.154 124.432 120.300 -0.037 0.000 2.331 284 Y HA 0.740 5.283 4.550 -0.011 0.000 0.334 284 Y C -1.223 174.610 175.900 -0.112 0.000 0.960 284 Y CA -1.108 56.956 58.100 -0.059 0.000 1.130 284 Y CB 1.366 39.797 38.460 -0.047 0.000 1.164 284 Y HN 0.276 nan 8.280 nan 0.000 0.458 285 V N 6.143 125.712 119.914 -0.574 0.000 2.459 285 V HA 0.797 4.910 4.120 -0.011 0.000 0.295 285 V C -0.472 175.079 176.094 -0.905 0.000 1.029 285 V CA -0.173 61.643 62.300 -0.807 0.000 0.874 285 V CB 1.094 32.354 31.823 -0.938 0.000 0.985 285 V HN 0.921 nan 8.190 nan 0.000 0.438 286 S N 1.794 117.045 115.700 -0.748 0.000 2.643 286 S HA 0.545 5.009 4.470 -0.011 0.000 0.270 286 S C -0.840 173.712 174.600 -0.080 0.000 1.166 286 S CA -0.990 56.993 58.200 -0.361 0.000 0.815 286 S CB 1.502 64.441 63.200 -0.435 0.000 1.139 286 S HN 0.713 nan 8.310 nan 0.000 0.472 287 E N 0.691 120.934 120.200 0.072 0.000 2.480 287 E HA 0.138 4.481 4.350 -0.011 0.000 0.258 287 E C 0.122 176.768 176.600 0.077 0.000 0.984 287 E CA 0.968 57.451 56.400 0.139 0.000 0.930 287 E CB -0.406 29.351 29.700 0.096 0.000 0.936 287 E HN 0.725 nan 8.360 nan 0.000 0.466 288 N N 1.628 120.394 118.700 0.111 0.000 2.900 288 N HA -0.317 4.417 4.740 -0.011 0.000 0.240 288 N C -0.386 175.141 175.510 0.030 0.000 0.953 288 N CA 0.891 53.982 53.050 0.068 0.000 0.950 288 N CB -0.634 37.881 38.487 0.047 0.000 1.102 288 N HN 0.613 nan 8.380 nan 0.000 0.593 289 Q N 0.574 120.363 119.800 -0.018 0.000 2.359 289 Q HA 0.634 4.967 4.340 -0.011 0.000 0.274 289 Q C -2.085 173.835 176.000 -0.133 0.000 1.074 289 Q CA -0.930 54.841 55.803 -0.052 0.000 0.810 289 Q CB 1.896 30.613 28.738 -0.035 0.000 1.342 289 Q HN 0.192 nan 8.270 nan 0.000 0.427 290 L N 2.934 124.110 121.223 -0.079 0.000 2.333 290 L HA 0.571 4.904 4.340 -0.011 0.000 0.280 290 L C -1.446 175.413 176.870 -0.019 0.000 1.004 290 L CA -0.119 54.670 54.840 -0.084 0.000 0.820 290 L CB 1.615 43.654 42.059 -0.033 0.000 1.247 290 L HN 0.642 nan 8.230 nan 0.000 0.416 291 K N 5.713 126.121 120.400 0.013 0.000 2.274 291 K HA 0.608 4.922 4.320 -0.011 0.000 0.262 291 K C -1.398 175.226 176.600 0.040 0.000 0.961 291 K CA -0.562 55.768 56.287 0.071 0.000 0.833 291 K CB 1.054 33.674 32.500 0.199 0.000 1.102 291 K HN 0.700 nan 8.250 nan 0.000 0.436 292 I N 3.567 124.126 120.570 -0.018 0.000 2.406 292 I HA 0.248 4.412 4.170 -0.011 0.000 0.290 292 I C -0.158 175.904 176.117 -0.091 0.000 0.999 292 I CA -0.603 60.636 61.300 -0.101 0.000 1.124 292 I CB 2.055 39.920 38.000 -0.224 0.000 1.289 292 I HN 0.670 nan 8.210 nan 0.000 0.441 293 T N 2.551 117.052 114.554 -0.087 0.000 2.906 293 T HA 0.918 5.262 4.350 -0.011 0.000 0.295 293 T C -0.726 173.927 174.700 -0.079 0.000 1.061 293 T CA -0.863 61.195 62.100 -0.071 0.000 1.000 293 T CB 2.272 71.112 68.868 -0.047 0.000 1.103 293 T HN 0.693 nan 8.240 nan 0.000 0.486 294 A N 2.226 125.008 122.820 -0.064 0.000 2.498 294 A HA 0.922 5.235 4.320 -0.011 0.000 0.298 294 A C -0.927 176.636 177.584 -0.034 0.000 1.075 294 A CA -1.145 50.862 52.037 -0.049 0.000 0.714 294 A CB 1.352 20.319 19.000 -0.055 0.000 1.299 294 A HN 1.226 nan 8.150 nan 0.000 0.407 295 N N 0.135 118.821 118.700 -0.024 0.000 2.610 295 N HA 0.677 5.410 4.740 -0.011 0.000 0.264 295 N C -1.022 174.479 175.510 -0.016 0.000 1.348 295 N CA -0.805 52.231 53.050 -0.023 0.000 0.819 295 N CB 1.187 39.657 38.487 -0.027 0.000 1.521 295 N HN 0.696 nan 8.380 nan 0.000 0.497 296 N N -1.790 116.900 118.700 -0.017 0.000 2.701 296 N HA 0.590 5.324 4.740 -0.011 0.000 0.290 296 N C -2.527 172.970 175.510 -0.022 0.000 1.338 296 N CA -1.958 51.083 53.050 -0.015 0.000 0.799 296 N CB 0.304 38.786 38.487 -0.008 0.000 1.491 296 N HN 0.283 nan 8.380 nan 0.000 0.540 297 P HA -0.008 nan 4.420 nan 0.000 0.222 297 P C 0.010 177.298 177.300 -0.021 0.000 1.147 297 P CA 1.206 64.290 63.100 -0.026 0.000 0.790 297 P CB 0.170 31.855 31.700 -0.026 0.000 0.780 298 E N -0.521 119.669 120.200 -0.017 0.000 2.502 298 E HA -0.005 4.339 4.350 -0.011 0.000 0.194 298 E C 0.332 176.922 176.600 -0.016 0.000 1.062 298 E CA 0.085 56.476 56.400 -0.015 0.000 0.867 298 E CB -0.501 29.192 29.700 -0.012 0.000 0.888 298 E HN 0.212 nan 8.360 nan 0.000 0.510 299 Q N -0.471 119.318 119.800 -0.019 0.000 2.503 299 Q HA -0.221 4.112 4.340 -0.011 0.000 0.267 299 Q C -0.838 175.150 176.000 -0.019 0.000 1.030 299 Q CA 0.574 56.365 55.803 -0.021 0.000 1.041 299 Q CB -1.908 26.818 28.738 -0.020 0.000 1.406 299 Q HN 0.463 nan 8.270 nan 0.000 0.524 300 E N 0.794 120.983 120.200 -0.017 0.000 2.366 300 E HA 0.363 4.706 4.350 -0.011 0.000 0.266 300 E C -0.077 176.512 176.600 -0.020 0.000 1.051 300 E CA -0.005 56.385 56.400 -0.017 0.000 0.884 300 E CB 0.920 30.611 29.700 -0.014 0.000 1.006 300 E HN 0.173 nan 8.360 nan 0.000 0.417 301 E N 0.621 120.808 120.200 -0.021 0.000 2.331 301 E HA 0.591 4.935 4.350 -0.011 0.000 0.275 301 E C -1.958 174.627 176.600 -0.025 0.000 0.895 301 E CA -0.688 55.697 56.400 -0.025 0.000 0.753 301 E CB 1.587 31.271 29.700 -0.026 0.000 1.216 301 E HN 0.489 nan 8.360 nan 0.000 0.434 302 A N 3.532 126.333 122.820 -0.031 0.000 2.374 302 A HA 0.731 5.044 4.320 -0.011 0.000 0.317 302 A C -1.112 176.449 177.584 -0.038 0.000 1.094 302 A CA -0.577 51.441 52.037 -0.033 0.000 0.765 302 A CB 1.551 20.529 19.000 -0.038 0.000 1.268 302 A HN 0.629 nan 8.150 nan 0.000 0.438 303 E N 1.308 121.489 120.200 -0.032 0.000 2.290 303 E HA 0.435 4.779 4.350 -0.011 0.000 0.274 303 E C -1.493 175.092 176.600 -0.024 0.000 0.889 303 E CA -0.446 55.936 56.400 -0.029 0.000 0.760 303 E CB 1.396 31.084 29.700 -0.019 0.000 1.206 303 E HN 0.597 nan 8.360 nan 0.000 0.419 304 E N 4.141 124.325 120.200 -0.027 0.000 2.210 304 E HA 0.440 4.784 4.350 -0.011 0.000 0.266 304 E C -0.653 175.947 176.600 -0.001 0.000 0.883 304 E CA -0.674 55.716 56.400 -0.016 0.000 0.761 304 E CB 2.105 31.790 29.700 -0.025 0.000 1.156 304 E HN 0.510 nan 8.360 nan 0.000 0.412 305 I N 3.425 124.001 120.570 0.009 0.000 2.433 305 I HA 0.384 4.547 4.170 -0.011 0.000 0.292 305 I C -0.406 175.722 176.117 0.017 0.000 1.001 305 I CA -0.634 60.676 61.300 0.017 0.000 1.119 305 I CB 1.362 39.376 38.000 0.023 0.000 1.289 305 I HN 0.205 nan 8.210 nan 0.000 0.438 306 L N 4.742 125.976 121.223 0.017 0.000 2.354 306 L HA 0.502 4.835 4.340 -0.011 0.000 0.269 306 L C -0.947 175.933 176.870 0.017 0.000 1.005 306 L CA -1.014 53.838 54.840 0.021 0.000 0.819 306 L CB 2.058 44.135 42.059 0.031 0.000 1.311 306 L HN 0.443 nan 8.230 nan 0.000 0.423 307 D N 2.053 122.465 120.400 0.019 0.000 2.264 307 D HA 0.456 5.090 4.640 -0.011 0.000 0.250 307 D C -0.284 176.032 176.300 0.027 0.000 1.113 307 D CA 0.115 54.127 54.000 0.021 0.000 0.871 307 D CB 2.068 42.880 40.800 0.020 0.000 1.167 307 D HN 0.272 nan 8.370 nan 0.000 0.447 308 V N -0.774 119.161 119.914 0.036 0.000 3.181 308 V HA 0.634 4.747 4.120 -0.011 0.000 0.308 308 V C -0.160 175.979 176.094 0.075 0.000 1.214 308 V CA -0.864 61.468 62.300 0.053 0.000 1.053 308 V CB 1.897 33.754 31.823 0.058 0.000 1.069 308 V HN 0.372 nan 8.190 nan 0.000 0.441 309 T N 2.848 117.454 114.554 0.087 0.000 2.771 309 T HA 0.609 4.952 4.350 -0.011 0.000 0.291 309 T C -1.239 173.567 174.700 0.178 0.000 0.954 309 T CA 0.276 62.434 62.100 0.097 0.000 1.045 309 T CB 0.229 69.136 68.868 0.064 0.000 0.917 309 T HN 0.887 nan 8.240 nan 0.000 0.484 310 Y N 2.007 122.318 120.300 0.019 0.000 2.401 310 Y HA 0.510 5.053 4.550 -0.011 0.000 0.330 310 Y C -0.756 175.163 175.900 0.031 0.000 1.071 310 Y CA -0.808 57.308 58.100 0.026 0.000 1.049 310 Y CB 1.898 40.359 38.460 0.001 0.000 1.239 310 Y HN 0.571 nan 8.280 nan 0.000 0.437 311 S N 4.144 119.385 115.700 -0.764 0.000 2.519 311 S HA 0.914 5.378 4.470 -0.011 0.000 0.309 311 S C -0.441 173.638 174.600 -0.869 0.000 1.100 311 S CA 0.388 58.241 58.200 -0.579 0.000 1.059 311 S CB 0.754 63.812 63.200 -0.236 0.000 1.008 311 S HN 1.555 nan 8.310 nan 0.000 0.478 312 G N 2.174 110.639 108.800 -0.557 0.000 2.359 312 G HA2 0.468 4.421 3.960 -0.011 0.000 0.314 312 G HA3 0.468 4.421 3.960 -0.011 0.000 0.314 312 G C -0.562 174.359 174.900 0.034 0.000 1.364 312 G CA -0.312 44.637 45.100 -0.252 0.000 0.978 312 G HN 1.163 nan 8.290 nan 0.000 0.615 313 A N -0.211 122.671 122.820 0.102 0.000 2.483 313 A HA 0.540 4.853 4.320 -0.011 0.000 0.238 313 A C 0.694 178.413 177.584 0.224 0.000 1.070 313 A CA 0.412 52.534 52.037 0.140 0.000 0.770 313 A CB -0.013 19.048 19.000 0.101 0.000 1.008 313 A HN 0.688 nan 8.150 nan 0.000 0.497 314 E N 0.226 120.525 120.200 0.164 0.000 2.452 314 E HA 0.257 4.600 4.350 -0.011 0.000 0.261 314 E C -0.042 176.624 176.600 0.110 0.000 0.987 314 E CA 0.755 57.219 56.400 0.107 0.000 0.926 314 E CB 0.268 30.045 29.700 0.128 0.000 0.934 314 E HN 0.664 nan 8.360 nan 0.000 0.452 315 M N 0.816 120.454 119.600 0.064 0.000 2.520 315 M HA 0.425 4.899 4.480 -0.011 0.000 0.280 315 M C -1.477 174.895 176.300 0.119 0.000 1.232 315 M CA -0.778 54.579 55.300 0.095 0.000 0.892 315 M CB 2.474 35.128 32.600 0.090 0.000 1.728 315 M HN 0.272 nan 8.290 nan 0.000 0.475 316 E N 2.629 122.901 120.200 0.121 0.000 2.199 316 E HA 0.775 5.119 4.350 -0.011 0.000 0.269 316 E C -2.046 174.578 176.600 0.041 0.000 0.899 316 E CA -0.844 55.623 56.400 0.112 0.000 0.772 316 E CB 2.365 32.120 29.700 0.092 0.000 1.155 316 E HN 0.809 nan 8.360 nan 0.000 0.408 317 I N 2.542 123.122 120.570 0.017 0.000 2.775 317 I HA 0.532 4.696 4.170 -0.011 0.000 0.295 317 I C -0.905 175.111 176.117 -0.167 0.000 1.287 317 I CA -0.543 60.702 61.300 -0.090 0.000 1.029 317 I CB 1.914 39.868 38.000 -0.077 0.000 1.282 317 I HN 0.650 nan 8.210 nan 0.000 0.426 318 G N 5.308 113.928 108.800 -0.299 0.000 2.417 318 G HA2 0.721 4.674 3.960 -0.011 0.000 0.334 318 G HA3 0.721 4.674 3.960 -0.011 0.000 0.334 318 G C -1.718 172.848 174.900 -0.556 0.000 1.150 318 G CA -0.356 44.593 45.100 -0.250 0.000 0.923 318 G HN 0.423 nan 8.290 nan 0.000 0.485 319 F N -0.008 120.001 119.950 0.098 0.000 2.588 319 F HA 0.340 4.861 4.527 -0.011 0.000 0.310 319 F C 0.187 176.004 175.800 0.028 0.000 1.082 319 F CA -1.206 56.864 58.000 0.118 0.000 0.929 319 F CB 2.313 41.456 39.000 0.237 0.000 1.254 319 F HN 0.366 nan 8.300 nan 0.000 0.455 320 N N 1.644 120.405 118.700 0.101 0.000 2.452 320 N HA 0.065 4.798 4.740 -0.011 0.000 0.266 320 N C 0.732 176.200 175.510 -0.069 0.000 1.175 320 N CA 0.090 52.994 53.050 -0.243 0.000 0.945 320 N CB 1.544 39.541 38.487 -0.817 0.000 1.063 320 N HN 0.503 nan 8.380 nan 0.000 0.472 321 V N 2.873 122.781 119.914 -0.010 0.000 2.667 321 V HA -0.189 3.924 4.120 -0.011 0.000 0.252 321 V C 2.451 178.571 176.094 0.043 0.000 1.065 321 V CA 1.745 64.157 62.300 0.186 0.000 1.083 321 V CB -1.180 30.773 31.823 0.217 0.000 0.692 321 V HN 0.802 nan 8.190 nan 0.000 0.468 322 S N -0.011 115.631 115.700 -0.096 0.000 2.382 322 S HA -0.231 4.233 4.470 -0.011 0.000 0.228 322 S C 2.023 176.648 174.600 0.043 0.000 1.027 322 S CA 1.471 59.632 58.200 -0.065 0.000 0.991 322 S CB -0.734 62.406 63.200 -0.100 0.000 0.823 322 S HN 0.525 nan 8.310 nan 0.000 0.469 323 Y N 1.709 121.993 120.300 -0.026 0.000 2.242 323 Y HA 0.092 4.635 4.550 -0.010 0.000 0.291 323 Y C 2.776 178.611 175.900 -0.108 0.000 1.137 323 Y CA -0.188 57.906 58.100 -0.011 0.000 1.181 323 Y CB -1.180 37.311 38.460 0.050 0.000 0.989 323 Y HN 0.174 nan 8.280 nan 0.000 0.527 324 V N -0.236 119.673 119.914 -0.008 0.000 2.346 324 V HA -0.232 3.881 4.120 -0.011 0.000 0.244 324 V C 2.400 178.267 176.094 -0.379 0.000 1.037 324 V CA 1.202 63.316 62.300 -0.310 0.000 1.029 324 V CB -0.796 30.650 31.823 -0.629 0.000 0.663 324 V HN 0.288 nan 8.190 nan 0.000 0.454 325 L N -0.116 120.938 121.223 -0.282 0.000 2.042 325 L HA -0.213 4.120 4.340 -0.011 0.000 0.210 325 L C 2.368 179.045 176.870 -0.321 0.000 1.076 325 L CA 1.590 56.274 54.840 -0.260 0.000 0.749 325 L CB -0.800 41.178 42.059 -0.135 0.000 0.893 325 L HN 0.333 nan 8.230 nan 0.000 0.432 326 D N -0.274 119.925 120.400 -0.334 0.000 2.123 326 D HA -0.156 4.478 4.640 -0.011 0.000 0.196 326 D C 2.325 178.051 176.300 -0.957 0.000 0.992 326 D CA 1.151 54.770 54.000 -0.635 0.000 0.833 326 D CB -0.215 40.232 40.800 -0.589 0.000 0.954 326 D HN 0.097 nan 8.370 nan 0.000 0.455 327 V N 0.927 120.442 119.914 -0.665 0.000 2.307 327 V HA -0.198 3.916 4.120 -0.011 0.000 0.245 327 V C 2.602 178.344 176.094 -0.586 0.000 1.045 327 V CA 1.114 62.994 62.300 -0.700 0.000 1.024 327 V CB -0.453 31.070 31.823 -0.500 0.000 0.651 327 V HN 0.204 nan 8.190 nan 0.000 0.449 328 L N -0.003 120.954 121.223 -0.445 0.000 2.131 328 L HA -0.176 4.157 4.340 -0.011 0.000 0.210 328 L C 2.175 178.874 176.870 -0.285 0.000 1.092 328 L CA 1.830 56.472 54.840 -0.329 0.000 0.759 328 L CB -0.844 41.037 42.059 -0.296 0.000 0.903 328 L HN 0.432 nan 8.230 nan 0.000 0.435 329 N N 0.041 118.546 118.700 -0.325 0.000 2.244 329 N HA -0.121 4.613 4.740 -0.011 0.000 0.183 329 N C 1.946 177.300 175.510 -0.260 0.000 1.016 329 N CA 0.995 53.884 53.050 -0.269 0.000 0.866 329 N CB -0.118 38.203 38.487 -0.276 0.000 0.980 329 N HN 0.308 nan 8.380 nan 0.000 0.430 330 A N 0.733 123.330 122.820 -0.371 0.000 1.929 330 A HA -0.000 4.313 4.320 -0.011 0.000 0.216 330 A C 2.060 179.576 177.584 -0.113 0.000 1.176 330 A CA 0.817 52.719 52.037 -0.225 0.000 0.628 330 A CB -0.453 18.413 19.000 -0.223 0.000 0.816 330 A HN 0.155 nan 8.150 nan 0.000 0.444 331 L N -1.368 119.752 121.223 -0.172 0.000 2.109 331 L HA -0.072 4.262 4.340 -0.011 0.000 0.207 331 L C 0.668 177.505 176.870 -0.055 0.000 1.086 331 L CA 1.062 55.856 54.840 -0.076 0.000 0.760 331 L CB -0.374 41.625 42.059 -0.099 0.000 0.910 331 L HN 0.351 nan 8.230 nan 0.000 0.437 332 K N -0.152 120.198 120.400 -0.084 0.000 3.012 332 K HA -0.221 4.093 4.320 -0.011 0.000 0.259 332 K C -0.050 176.526 176.600 -0.040 0.000 0.989 332 K CA 0.509 56.759 56.287 -0.061 0.000 0.728 332 K CB -2.276 30.197 32.500 -0.045 0.000 1.260 332 K HN 0.604 nan 8.250 nan 0.000 0.480 333 C N -3.638 115.637 119.300 -0.042 0.000 2.803 333 C HA 0.517 4.971 4.460 -0.011 0.000 0.389 333 C C 1.903 176.878 174.990 -0.025 0.000 1.433 333 C CA -0.900 58.103 59.018 -0.025 0.000 1.714 333 C CB 1.838 29.569 27.740 -0.014 0.000 2.106 333 C HN 0.371 nan 8.230 nan 0.000 0.480 334 E N 1.016 121.206 120.200 -0.015 0.000 2.021 334 E HA 0.112 4.456 4.350 -0.011 0.000 0.189 334 E C 0.070 176.663 176.600 -0.013 0.000 0.980 334 E CA 1.250 57.642 56.400 -0.013 0.000 0.803 334 E CB 0.029 29.725 29.700 -0.006 0.000 0.766 334 E HN 0.813 nan 8.360 nan 0.000 0.449 335 N N -1.075 117.620 118.700 -0.008 0.000 2.240 335 N HA 0.443 5.177 4.740 -0.011 0.000 0.302 335 N C -1.587 173.920 175.510 -0.005 0.000 1.106 335 N CA -0.714 52.333 53.050 -0.005 0.000 0.778 335 N CB 2.878 41.368 38.487 0.005 0.000 1.431 335 N HN -0.046 nan 8.380 nan 0.000 0.479 336 V N -1.353 118.556 119.914 -0.008 0.000 2.864 336 V HA 0.656 4.769 4.120 -0.011 0.000 0.314 336 V C -0.479 175.623 176.094 0.013 0.000 1.073 336 V CA -0.913 61.382 62.300 -0.009 0.000 0.956 336 V CB 1.934 33.727 31.823 -0.049 0.000 1.023 336 V HN 0.689 nan 8.190 nan 0.000 0.435 337 R N 3.567 124.084 120.500 0.028 0.000 2.494 337 R HA 0.688 5.021 4.340 -0.011 0.000 0.305 337 R C -1.067 175.261 176.300 0.047 0.000 0.959 337 R CA -0.786 55.346 56.100 0.054 0.000 0.864 337 R CB 1.819 32.162 30.300 0.072 0.000 1.159 337 R HN 0.906 nan 8.270 nan 0.000 0.446 338 M N 5.590 125.223 119.600 0.055 0.000 2.268 338 M HA 0.390 4.864 4.480 -0.011 0.000 0.344 338 M C -0.682 175.650 176.300 0.053 0.000 1.106 338 M CA -0.585 54.740 55.300 0.042 0.000 1.010 338 M CB 1.960 34.579 32.600 0.032 0.000 1.649 338 M HN 0.416 nan 8.290 nan 0.000 0.443 339 M N 5.530 125.144 119.600 0.024 0.000 2.114 339 M HA 0.530 5.003 4.480 -0.011 0.000 0.332 339 M C -1.292 174.996 176.300 -0.020 0.000 1.014 339 M CA -0.661 54.602 55.300 -0.062 0.000 0.956 339 M CB 0.873 33.436 32.600 -0.062 0.000 1.551 339 M HN 0.490 nan 8.290 nan 0.000 0.427 340 L N 1.672 122.876 121.223 -0.033 0.000 2.319 340 L HA 0.697 5.030 4.340 -0.011 0.000 0.267 340 L C 0.931 177.808 176.870 0.012 0.000 1.011 340 L CA -0.161 54.708 54.840 0.048 0.000 0.818 340 L CB 1.875 44.011 42.059 0.129 0.000 1.316 340 L HN 0.679 nan 8.230 nan 0.000 0.432 341 T N -1.159 113.424 114.554 0.048 0.000 3.397 341 T HA 0.246 4.590 4.350 -0.011 0.000 0.233 341 T C -0.728 174.003 174.700 0.051 0.000 0.969 341 T CA 0.463 62.586 62.100 0.037 0.000 1.316 341 T CB 0.426 69.316 68.868 0.036 0.000 1.175 341 T HN 0.848 nan 8.240 nan 0.000 0.381 342 D N -0.474 119.960 120.400 0.056 0.000 2.759 342 D HA 0.305 4.939 4.640 -0.011 0.000 0.321 342 D C 0.935 177.262 176.300 0.044 0.000 1.267 342 D CA 0.018 54.050 54.000 0.052 0.000 0.933 342 D CB 0.230 41.054 40.800 0.040 0.000 1.431 342 D HN 0.130 nan 8.370 nan 0.000 0.504 343 S N -1.074 114.644 115.700 0.029 0.000 2.442 343 S HA -0.120 4.343 4.470 -0.011 0.000 0.236 343 S C 1.631 176.220 174.600 -0.017 0.000 1.007 343 S CA 1.213 59.414 58.200 0.002 0.000 0.965 343 S CB -0.799 62.404 63.200 0.004 0.000 0.773 343 S HN 1.042 nan 8.310 nan 0.000 0.504 344 V N -1.826 118.091 119.914 0.005 0.000 3.319 344 V HA 0.513 4.626 4.120 -0.011 0.000 0.317 344 V C 0.041 176.150 176.094 0.025 0.000 1.411 344 V CA -0.482 61.822 62.300 0.007 0.000 1.112 344 V CB -0.268 31.562 31.823 0.013 0.000 1.031 344 V HN 0.310 nan 8.190 nan 0.000 0.448 345 S N 0.225 115.947 115.700 0.038 0.000 2.607 345 S HA 0.614 5.077 4.470 -0.011 0.000 0.303 345 S C 0.152 174.808 174.600 0.092 0.000 1.086 345 S CA -0.335 57.899 58.200 0.057 0.000 0.995 345 S CB 1.791 65.022 63.200 0.052 0.000 1.084 345 S HN 0.421 nan 8.310 nan 0.000 0.507 346 S N 1.012 116.773 115.700 0.103 0.000 2.568 346 S HA 0.224 4.688 4.470 -0.011 0.000 0.282 346 S C -0.069 174.629 174.600 0.162 0.000 1.338 346 S CA -0.310 57.978 58.200 0.146 0.000 1.045 346 S CB 0.562 63.828 63.200 0.110 0.000 0.873 346 S HN 0.516 nan 8.310 nan 0.000 0.516 347 V N 3.129 123.178 119.914 0.224 0.000 2.713 347 V HA 0.495 4.608 4.120 -0.011 0.000 0.307 347 V C -0.313 175.848 176.094 0.112 0.000 1.052 347 V CA -0.586 61.820 62.300 0.176 0.000 0.967 347 V CB 1.867 33.826 31.823 0.226 0.000 1.019 347 V HN 0.902 nan 8.190 nan 0.000 0.459 348 Q N 3.890 123.737 119.800 0.078 0.000 2.282 348 Q HA 0.678 5.011 4.340 -0.011 0.000 0.260 348 Q C -1.456 174.581 176.000 0.063 0.000 0.964 348 Q CA -0.560 55.286 55.803 0.072 0.000 0.880 348 Q CB 1.734 30.508 28.738 0.061 0.000 1.286 348 Q HN 0.767 nan 8.270 nan 0.000 0.445 349 I N 2.848 123.474 120.570 0.092 0.000 2.498 349 I HA 0.463 4.626 4.170 -0.011 0.000 0.290 349 I C -0.803 175.414 176.117 0.167 0.000 1.032 349 I CA -0.501 60.848 61.300 0.080 0.000 1.073 349 I CB 2.172 40.177 38.000 0.009 0.000 1.251 349 I HN 0.678 nan 8.210 nan 0.000 0.426 350 E N 2.620 122.890 120.200 0.116 0.000 2.445 350 E HA 0.227 4.570 4.350 -0.011 0.000 0.279 350 E C -1.713 174.935 176.600 0.081 0.000 1.018 350 E CA -1.034 55.451 56.400 0.141 0.000 0.816 350 E CB 1.598 31.353 29.700 0.092 0.000 1.356 350 E HN 0.427 nan 8.360 nan 0.000 0.462 351 D N 0.526 120.974 120.400 0.080 0.000 2.450 351 D HA 0.083 4.716 4.640 -0.011 0.000 0.247 351 D C 0.564 176.885 176.300 0.035 0.000 1.162 351 D CA 0.324 54.349 54.000 0.042 0.000 0.879 351 D CB 1.479 42.305 40.800 0.043 0.000 1.163 351 D HN 0.573 nan 8.370 nan 0.000 0.472 352 A N 3.592 126.427 122.820 0.025 0.000 2.125 352 A HA 0.057 4.370 4.320 -0.011 0.000 0.219 352 A C 1.681 179.277 177.584 0.020 0.000 1.156 352 A CA 1.644 53.696 52.037 0.025 0.000 0.671 352 A CB -0.089 18.924 19.000 0.021 0.000 0.794 352 A HN 0.600 nan 8.150 nan 0.000 0.459 353 A N -0.865 121.965 122.820 0.016 0.000 2.431 353 A HA 0.525 4.839 4.320 -0.011 0.000 0.239 353 A C 0.685 178.276 177.584 0.012 0.000 1.230 353 A CA 0.723 52.767 52.037 0.012 0.000 0.928 353 A CB 0.006 19.011 19.000 0.008 0.000 1.006 353 A HN 0.823 nan 8.150 nan 0.000 0.520 354 S N -1.462 114.248 115.700 0.017 0.000 2.556 354 S HA 0.553 5.017 4.470 -0.011 0.000 0.271 354 S C -0.616 173.994 174.600 0.016 0.000 1.135 354 S CA -0.593 57.615 58.200 0.014 0.000 0.858 354 S CB 1.328 64.536 63.200 0.014 0.000 1.114 354 S HN 0.155 nan 8.310 nan 0.000 0.468 355 Q N 0.417 120.221 119.800 0.006 0.000 2.135 355 Q HA 0.327 4.660 4.340 -0.011 0.000 0.231 355 Q C 0.468 176.456 176.000 -0.021 0.000 0.817 355 Q CA -0.162 55.641 55.803 -0.001 0.000 1.073 355 Q CB 0.716 29.455 28.738 0.001 0.000 1.176 355 Q HN 0.706 nan 8.270 nan 0.000 0.478 356 S N 0.539 116.227 115.700 -0.021 0.000 2.428 356 S HA 0.088 4.552 4.470 -0.011 0.000 0.230 356 S C 0.621 175.171 174.600 -0.084 0.000 1.014 356 S CA 0.616 58.790 58.200 -0.043 0.000 0.957 356 S CB 0.281 63.465 63.200 -0.025 0.000 0.784 356 S HN 0.449 nan 8.310 nan 0.000 0.499 357 A N 0.007 122.779 122.820 -0.082 0.000 2.539 357 A HA 0.881 5.195 4.320 -0.011 0.000 0.296 357 A C -1.071 176.362 177.584 -0.252 0.000 1.073 357 A CA -0.352 51.565 52.037 -0.201 0.000 0.700 357 A CB 1.545 20.472 19.000 -0.122 0.000 1.296 357 A HN 0.396 nan 8.150 nan 0.000 0.405 358 A N 0.191 122.699 122.820 -0.520 0.000 2.572 358 A HA 0.800 5.113 4.320 -0.011 0.000 0.295 358 A C -1.906 175.264 177.584 -0.689 0.000 1.072 358 A CA -0.415 51.400 52.037 -0.369 0.000 0.691 358 A CB 0.988 19.897 19.000 -0.151 0.000 1.291 358 A HN 1.014 nan 8.150 nan 0.000 0.404 359 Y N -0.100 120.202 120.300 0.003 0.000 2.425 359 Y HA 0.601 5.144 4.550 -0.011 0.000 0.344 359 Y C -0.200 175.708 175.900 0.014 0.000 0.969 359 Y CA -0.863 57.243 58.100 0.011 0.000 1.052 359 Y CB 2.529 41.017 38.460 0.046 0.000 1.215 359 Y HN 0.450 nan 8.280 nan 0.000 0.451 360 V N 3.829 123.819 119.914 0.126 0.000 2.588 360 V HA 0.652 4.765 4.120 -0.011 0.000 0.304 360 V C -0.932 175.225 176.094 0.104 0.000 1.042 360 V CA -0.866 61.495 62.300 0.101 0.000 0.877 360 V CB 1.877 33.744 31.823 0.074 0.000 0.996 360 V HN 0.538 nan 8.190 nan 0.000 0.425 361 V N 5.008 125.003 119.914 0.136 0.000 2.577 361 V HA 0.499 4.612 4.120 -0.011 0.000 0.303 361 V C -0.103 176.172 176.094 0.302 0.000 1.042 361 V CA -0.649 61.763 62.300 0.186 0.000 0.872 361 V CB 1.974 33.904 31.823 0.178 0.000 0.998 361 V HN 0.731 nan 8.190 nan 0.000 0.423 362 M N 6.541 126.303 119.600 0.270 0.000 2.255 362 M HA 0.446 4.919 4.480 -0.011 0.000 0.336 362 M C -2.272 174.216 176.300 0.312 0.000 1.135 362 M CA -2.313 53.141 55.300 0.257 0.000 1.145 362 M CB 0.946 33.659 32.600 0.188 0.000 1.473 362 M HN 0.373 nan 8.290 nan 0.000 0.462 363 P HA 0.384 nan 4.420 nan 0.000 0.278 363 P C -1.178 176.093 177.300 -0.049 0.000 1.266 363 P CA -0.628 62.360 63.100 -0.188 0.000 0.807 363 P CB 1.068 32.578 31.700 -0.318 0.000 1.094 364 M N 0.667 120.191 119.600 -0.126 0.000 2.472 364 M HA 0.495 4.968 4.480 -0.011 0.000 0.331 364 M C -0.325 175.981 176.300 0.010 0.000 1.170 364 M CA -0.705 54.605 55.300 0.017 0.000 1.009 364 M CB 1.477 34.099 32.600 0.036 0.000 1.672 364 M HN 0.035 nan 8.290 nan 0.000 0.453 365 R N 3.317 123.865 120.500 0.080 0.000 2.265 365 R HA 0.726 5.060 4.340 -0.011 0.000 0.319 365 R C -1.418 174.911 176.300 0.049 0.000 1.006 365 R CA -0.124 56.000 56.100 0.039 0.000 0.880 365 R CB 0.629 30.948 30.300 0.033 0.000 1.077 365 R HN 0.770 nan 8.270 nan 0.000 0.454 366 L N 0.000 121.229 121.223 0.010 0.000 2.949 366 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 366 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 366 L CB 0.000 42.071 42.059 0.021 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502