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 3l24_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKLAVLYAE HIATLQKRTR EIIERENLDG VVFHSGQAKR QFLDDMYYPF DATA SEQUENCE KVNPQFKAWL PVIDNPHCWI VANGTDKPKL IFYRPVDFWH KVPDEPNEYW DATA SEQUENCE ADYFDIELLV KPDQVEKLLP YDKARFAYIG EYLEVAQALG FELMNPEPVM DATA SEQUENCE NFYHYHRAYK TQYELACMRE ANKIAVQGHK AARDAFFQGK SEFEIQQAYL DATA SEQUENCE LATQHSENDN PYGNIVALNE NCAILHYTHF DRVAPATHRS FLIDAGANFN DATA SEQUENCE GYAADITRTY DFTGEGEFAE LVATMKQHQI ALMNQLAPGK LYGELHLDCH DATA SEQUENCE QRVAQTLSDF NIVDLSADEI VAKGITSTFF PHGLGHHIGL QVHDVGGFMA DATA SEQUENCE XXXXXXXXXX XXXXXLRCTR KIEANQVFTI EPGLYFIDSL LGDLAATDNN DATA SEQUENCE QHINWDKVAE LKPFGGIRIE DNIIVHEDSL ENMTRELRLR 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 2.066 120.770 118.700 0.007 0.000 2.479 2 N HA 0.260 5.002 4.740 0.002 0.000 0.261 2 N C 0.714 176.199 175.510 -0.041 0.000 0.979 2 N CA -0.076 52.962 53.050 -0.021 0.000 0.930 2 N CB 1.713 40.170 38.487 -0.050 0.000 1.172 2 N HN 0.741 nan 8.380 nan 0.000 0.499 3 K N 2.766 123.154 120.400 -0.020 0.000 2.044 3 K HA -0.194 4.128 4.320 0.002 0.000 0.210 3 K C 1.464 178.056 176.600 -0.013 0.000 1.049 3 K CA 1.021 57.304 56.287 -0.007 0.000 0.927 3 K CB -0.147 32.353 32.500 0.000 0.000 0.713 3 K HN 0.294 nan 8.250 nan 0.000 0.443 4 L N 1.434 122.632 121.223 -0.042 0.000 2.017 4 L HA -0.095 4.247 4.340 0.002 0.000 0.208 4 L C 2.655 179.401 176.870 -0.207 0.000 1.073 4 L CA 2.073 56.899 54.840 -0.022 0.000 0.745 4 L CB -0.880 41.174 42.059 -0.008 0.000 0.894 4 L HN 0.408 nan 8.230 nan 0.000 0.432 5 A N -1.515 121.024 122.820 -0.468 0.000 1.908 5 A HA -0.205 4.116 4.320 0.002 0.000 0.218 5 A C 2.457 180.026 177.584 -0.026 0.000 1.181 5 A CA 1.993 53.758 52.037 -0.453 0.000 0.627 5 A CB -1.208 17.636 19.000 -0.260 0.000 0.818 5 A HN 0.334 nan 8.150 nan 0.000 0.445 6 V N 0.036 119.953 119.914 0.005 0.000 2.379 6 V HA -0.162 3.959 4.120 0.002 0.000 0.245 6 V C 2.313 178.451 176.094 0.074 0.000 1.044 6 V CA 2.011 64.350 62.300 0.065 0.000 1.036 6 V CB -0.414 31.439 31.823 0.049 0.000 0.664 6 V HN 0.570 nan 8.190 nan 0.000 0.453 7 L N -1.037 120.235 121.223 0.082 0.000 2.131 7 L HA -0.163 4.178 4.340 0.002 0.000 0.210 7 L C 2.490 179.427 176.870 0.112 0.000 1.092 7 L CA 2.076 56.988 54.840 0.121 0.000 0.759 7 L CB -0.832 41.334 42.059 0.178 0.000 0.903 7 L HN 0.474 nan 8.230 nan 0.000 0.435 8 Y N 0.971 121.212 120.300 -0.099 0.000 2.224 8 Y HA -0.290 4.261 4.550 0.003 0.000 0.289 8 Y C 2.510 178.214 175.900 -0.327 0.000 1.146 8 Y CA 1.053 58.955 58.100 -0.330 0.000 1.182 8 Y CB -0.277 37.975 38.460 -0.346 0.000 0.983 8 Y HN 0.122 nan 8.280 nan 0.000 0.524 9 A N 0.089 122.775 122.820 -0.223 0.000 1.892 9 A HA -0.224 4.098 4.320 0.002 0.000 0.218 9 A C 2.174 179.643 177.584 -0.191 0.000 1.188 9 A CA 2.039 53.941 52.037 -0.225 0.000 0.631 9 A CB -0.666 18.419 19.000 0.142 0.000 0.822 9 A HN 0.454 nan 8.150 nan 0.000 0.447 10 E N -1.085 119.059 120.200 -0.092 0.000 2.150 10 E HA -0.173 4.179 4.350 0.002 0.000 0.193 10 E C 1.778 178.302 176.600 -0.126 0.000 0.985 10 E CA 1.356 57.716 56.400 -0.066 0.000 0.814 10 E CB -0.441 29.260 29.700 0.001 0.000 0.752 10 E HN 0.864 nan 8.360 nan 0.000 0.466 11 H N 0.766 119.668 119.070 -0.280 0.000 2.290 11 H HA -0.096 4.462 4.556 0.003 0.000 0.298 11 H C 1.978 177.042 175.328 -0.441 0.000 1.087 11 H CA 1.728 57.583 56.048 -0.322 0.000 1.291 11 H CB -0.080 29.428 29.762 -0.424 0.000 1.369 11 H HN 0.031 nan 8.280 nan 0.000 0.492 12 I N 0.757 120.957 120.570 -0.617 0.000 2.226 12 I HA -0.233 3.938 4.170 0.002 0.000 0.245 12 I C 2.704 178.627 176.117 -0.323 0.000 1.100 12 I CA 1.356 62.338 61.300 -0.530 0.000 1.374 12 I CB -1.736 35.957 38.000 -0.511 0.000 1.057 12 I HN 0.466 nan 8.210 nan 0.000 0.413 13 A N 0.470 123.158 122.820 -0.221 0.000 1.883 13 A HA -0.229 4.092 4.320 0.002 0.000 0.217 13 A C 2.440 179.934 177.584 -0.149 0.000 1.186 13 A CA 2.604 54.570 52.037 -0.118 0.000 0.624 13 A CB -1.140 17.820 19.000 -0.065 0.000 0.822 13 A HN 0.424 nan 8.150 nan 0.000 0.444 14 T N 0.521 114.950 114.554 -0.209 0.000 2.708 14 T HA -0.095 4.256 4.350 0.002 0.000 0.266 14 T C 1.792 176.331 174.700 -0.268 0.000 1.037 14 T CA 1.498 63.475 62.100 -0.205 0.000 1.146 14 T CB -0.380 68.366 68.868 -0.204 0.000 0.865 14 T HN 0.370 nan 8.240 nan 0.000 0.435 15 L N 0.766 121.707 121.223 -0.469 0.000 2.141 15 L HA -0.091 4.251 4.340 0.002 0.000 0.209 15 L C 3.005 179.703 176.870 -0.287 0.000 1.094 15 L CA 1.001 55.490 54.840 -0.585 0.000 0.763 15 L CB -0.571 40.683 42.059 -1.341 0.000 0.908 15 L HN 0.253 nan 8.230 nan 0.000 0.437 16 Q N 0.317 120.017 119.800 -0.167 0.000 2.050 16 Q HA -0.242 4.100 4.340 0.002 0.000 0.202 16 Q C 2.171 178.204 176.000 0.056 0.000 0.980 16 Q CA 1.500 57.338 55.803 0.059 0.000 0.840 16 Q CB -0.175 28.593 28.738 0.051 0.000 0.898 16 Q HN 0.453 nan 8.270 nan 0.000 0.424 17 K N 0.749 121.143 120.400 -0.009 0.000 2.026 17 K HA -0.131 4.190 4.320 0.002 0.000 0.208 17 K C 2.060 178.668 176.600 0.012 0.000 1.048 17 K CA 1.013 57.299 56.287 -0.002 0.000 0.929 17 K CB 0.058 32.541 32.500 -0.027 0.000 0.713 17 K HN 0.054 nan 8.250 nan 0.000 0.439 18 R N -0.105 120.392 120.500 -0.004 0.000 2.105 18 R HA -0.093 4.248 4.340 0.002 0.000 0.239 18 R C 2.309 178.683 176.300 0.124 0.000 1.135 18 R CA 1.786 57.923 56.100 0.062 0.000 0.967 18 R CB -0.701 29.577 30.300 -0.036 0.000 0.861 18 R HN 0.286 nan 8.270 nan 0.000 0.442 19 T N 1.050 115.717 114.554 0.189 0.000 2.737 19 T HA -0.084 4.267 4.350 0.002 0.000 0.265 19 T C 1.887 176.635 174.700 0.080 0.000 1.038 19 T CA 1.108 63.367 62.100 0.266 0.000 1.144 19 T CB -0.109 69.059 68.868 0.500 0.000 0.866 19 T HN 0.306 nan 8.240 nan 0.000 0.434 20 R N 1.058 121.595 120.500 0.062 0.000 2.083 20 R HA -0.117 4.225 4.340 0.002 0.000 0.237 20 R C 2.530 178.787 176.300 -0.071 0.000 1.137 20 R CA 1.613 57.718 56.100 0.009 0.000 0.951 20 R CB -0.310 30.002 30.300 0.020 0.000 0.851 20 R HN 0.595 nan 8.270 nan 0.000 0.434 21 E N 0.465 120.605 120.200 -0.100 0.000 2.038 21 E HA -0.226 4.125 4.350 0.002 0.000 0.195 21 E C 2.000 178.371 176.600 -0.382 0.000 1.000 21 E CA 1.187 57.483 56.400 -0.173 0.000 0.803 21 E CB -0.255 29.402 29.700 -0.073 0.000 0.750 21 E HN 0.173 nan 8.360 nan 0.000 0.448 22 I N 1.814 121.974 120.570 -0.683 0.000 2.252 22 I HA -0.190 3.982 4.170 0.002 0.000 0.245 22 I C 2.300 178.192 176.117 -0.375 0.000 1.102 22 I CA 0.906 61.709 61.300 -0.828 0.000 1.385 22 I CB -0.197 37.095 38.000 -1.180 0.000 1.064 22 I HN 0.160 nan 8.210 nan 0.000 0.414 23 I N -2.436 118.004 120.570 -0.217 0.000 2.493 23 I HA -0.116 4.055 4.170 0.002 0.000 0.254 23 I C 2.068 178.110 176.117 -0.125 0.000 1.160 23 I CA 1.277 62.499 61.300 -0.130 0.000 1.445 23 I CB -0.704 37.251 38.000 -0.074 0.000 1.086 23 I HN 0.127 nan 8.210 nan 0.000 0.433 24 E N 1.713 121.835 120.200 -0.131 0.000 2.046 24 E HA -0.142 4.209 4.350 0.002 0.000 0.190 24 E C 2.309 178.846 176.600 -0.106 0.000 0.982 24 E CA 0.917 57.257 56.400 -0.100 0.000 0.800 24 E CB -0.124 29.526 29.700 -0.083 0.000 0.756 24 E HN 0.497 nan 8.360 nan 0.000 0.449 25 R N 0.423 120.836 120.500 -0.146 0.000 2.193 25 R HA -0.092 4.250 4.340 0.002 0.000 0.229 25 R C 1.113 177.348 176.300 -0.109 0.000 1.110 25 R CA 0.963 56.986 56.100 -0.129 0.000 0.988 25 R CB 0.274 30.468 30.300 -0.177 0.000 0.871 25 R HN -0.012 nan 8.270 nan 0.000 0.458 26 E N -0.658 119.471 120.200 -0.119 0.000 2.538 26 E HA -0.006 4.345 4.350 0.002 0.000 0.207 26 E C -0.644 175.914 176.600 -0.069 0.000 1.002 26 E CA -0.153 56.195 56.400 -0.086 0.000 0.952 26 E CB 0.114 29.761 29.700 -0.089 0.000 1.031 26 E HN 0.319 nan 8.360 nan 0.000 0.476 27 N N 1.296 119.951 118.700 -0.074 0.000 2.688 27 N HA -0.199 4.543 4.740 0.002 0.000 0.258 27 N C -0.935 174.528 175.510 -0.078 0.000 1.016 27 N CA 0.022 53.032 53.050 -0.067 0.000 0.747 27 N CB -0.820 37.638 38.487 -0.048 0.000 0.895 27 N HN 0.119 nan 8.380 nan 0.000 0.543 28 L N 0.155 121.317 121.223 -0.102 0.000 2.303 28 L HA 0.402 4.743 4.340 0.002 0.000 0.266 28 L C 0.940 177.681 176.870 -0.214 0.000 1.011 28 L CA -1.057 53.699 54.840 -0.141 0.000 0.818 28 L CB 1.259 43.248 42.059 -0.116 0.000 1.326 28 L HN 0.002 nan 8.230 nan 0.000 0.435 29 D N 0.392 120.557 120.400 -0.392 0.000 2.305 29 D HA 0.225 4.866 4.640 0.002 0.000 0.206 29 D C 0.609 176.530 176.300 -0.631 0.000 0.974 29 D CA 0.696 54.373 54.000 -0.538 0.000 0.871 29 D CB 0.977 41.313 40.800 -0.774 0.000 0.947 29 D HN 0.691 nan 8.370 nan 0.000 0.516 30 G N -1.075 107.340 108.800 -0.641 0.000 2.320 30 G HA2 0.396 4.357 3.960 0.002 0.000 0.296 30 G HA3 0.396 4.357 3.960 0.002 0.000 0.296 30 G C -1.933 172.992 174.900 0.041 0.000 1.306 30 G CA -0.591 44.396 45.100 -0.188 0.000 0.836 30 G HN -0.074 nan 8.290 nan 0.000 0.517 31 V N -0.267 119.742 119.914 0.158 0.000 2.638 31 V HA 0.663 4.785 4.120 0.002 0.000 0.306 31 V C -0.410 175.529 176.094 -0.259 0.000 1.052 31 V CA -0.732 61.526 62.300 -0.070 0.000 0.885 31 V CB 1.758 33.487 31.823 -0.157 0.000 0.999 31 V HN 0.746 nan 8.190 nan 0.000 0.424 32 V N 4.925 124.635 119.914 -0.340 0.000 2.357 32 V HA 0.524 4.646 4.120 0.002 0.000 0.284 32 V C -0.849 174.941 176.094 -0.507 0.000 1.018 32 V CA -0.409 61.736 62.300 -0.260 0.000 0.841 32 V CB 1.228 33.053 31.823 0.003 0.000 0.991 32 V HN 0.674 nan 8.190 nan 0.000 0.437 33 F N 3.302 123.246 119.950 -0.010 0.000 2.411 33 F HA 0.448 4.977 4.527 0.003 0.000 0.352 33 F C 0.400 176.236 175.800 0.061 0.000 1.123 33 F CA -0.447 57.528 58.000 -0.042 0.000 1.044 33 F CB 0.797 39.770 39.000 -0.045 0.000 1.135 33 F HN 0.511 nan 8.300 nan 0.000 0.461 34 H N 1.980 120.924 119.070 -0.210 0.000 2.556 34 H HA 0.158 4.715 4.556 0.002 0.000 0.310 34 H C 1.047 176.074 175.328 -0.502 0.000 1.057 34 H CA -0.339 55.328 56.048 -0.636 0.000 1.264 34 H CB 1.486 30.718 29.762 -0.883 0.000 1.404 34 H HN 0.809 nan 8.280 nan 0.000 0.462 35 S N 3.260 118.473 115.700 -0.811 0.000 2.419 35 S HA 0.055 4.526 4.470 0.002 0.000 0.235 35 S C 1.122 175.343 174.600 -0.632 0.000 1.019 35 S CA 0.747 58.312 58.200 -1.059 0.000 0.982 35 S CB -0.039 62.175 63.200 -1.644 0.000 0.789 35 S HN 1.045 nan 8.310 nan 0.000 0.490 36 G N -0.290 107.905 108.800 -1.009 0.000 2.352 36 G HA2 0.203 4.164 3.960 0.002 0.000 0.324 36 G HA3 0.203 4.164 3.960 0.002 0.000 0.324 36 G C -1.688 172.748 174.900 -0.775 0.000 1.249 36 G CA -0.461 44.182 45.100 -0.760 0.000 1.053 36 G HN 0.567 nan 8.290 nan 0.000 0.492 37 Q N -1.101 118.412 119.800 -0.478 0.000 2.565 37 Q HA 0.696 5.037 4.340 0.002 0.000 0.294 37 Q C -0.311 175.670 176.000 -0.032 0.000 1.005 37 Q CA -0.588 54.882 55.803 -0.555 0.000 0.771 37 Q CB 2.224 30.521 28.738 -0.735 0.000 1.486 37 Q HN 1.606 nan 8.270 nan 0.000 0.422 38 A N 1.046 123.826 122.820 -0.067 0.000 2.331 38 A HA 0.434 4.755 4.320 0.002 0.000 0.283 38 A C -0.667 177.125 177.584 0.348 0.000 1.142 38 A CA -0.359 51.785 52.037 0.178 0.000 0.812 38 A CB 0.318 19.304 19.000 -0.022 0.000 1.074 38 A HN 0.481 nan 8.150 nan 0.000 0.497 39 K N 1.597 122.229 120.400 0.387 0.000 2.201 39 K HA 0.316 4.638 4.320 0.002 0.000 0.278 39 K C 0.002 176.845 176.600 0.406 0.000 1.027 39 K CA -0.363 56.133 56.287 0.349 0.000 0.909 39 K CB 1.567 34.164 32.500 0.161 0.000 1.062 39 K HN 0.728 nan 8.250 nan 0.000 0.465 40 R N 2.480 123.064 120.500 0.139 0.000 2.357 40 R HA 0.063 4.405 4.340 0.002 0.000 0.296 40 R C -0.406 175.884 176.300 -0.017 0.000 1.052 40 R CA -0.315 55.595 56.100 -0.318 0.000 0.988 40 R CB 0.743 30.762 30.300 -0.470 0.000 1.025 40 R HN 0.557 nan 8.270 nan 0.000 0.469 41 Q N 2.794 122.505 119.800 -0.148 0.000 2.352 41 Q HA 0.014 4.355 4.340 0.002 0.000 0.260 41 Q C -0.484 175.543 176.000 0.045 0.000 0.976 41 Q CA -0.152 55.617 55.803 -0.056 0.000 0.881 41 Q CB 0.554 29.134 28.738 -0.264 0.000 1.235 41 Q HN 0.457 nan 8.270 nan 0.000 0.419 42 F N 3.386 123.328 119.950 -0.013 0.000 2.612 42 F HA -0.111 4.417 4.527 0.002 0.000 0.389 42 F C 0.678 176.452 175.800 -0.044 0.000 1.055 42 F CA 0.562 58.552 58.000 -0.016 0.000 1.232 42 F CB -0.047 38.959 39.000 0.009 0.000 1.044 42 F HN 0.684 nan 8.300 nan 0.000 0.560 43 L N 2.257 123.165 121.223 -0.525 0.000 4.555 43 L HA -0.342 3.999 4.340 0.002 0.000 0.431 43 L C -0.115 176.604 176.870 -0.252 0.000 1.136 43 L CA 1.011 55.557 54.840 -0.490 0.000 0.972 43 L CB -1.655 40.008 42.059 -0.660 0.000 1.999 43 L HN 0.640 nan 8.230 nan 0.000 0.900 44 D N -0.082 120.205 120.400 -0.188 0.000 2.553 44 D HA 0.343 4.985 4.640 0.002 0.000 0.249 44 D C 0.176 176.376 176.300 -0.168 0.000 1.062 44 D CA 0.174 54.083 54.000 -0.152 0.000 1.085 44 D CB 1.373 42.091 40.800 -0.137 0.000 1.350 44 D HN 0.182 nan 8.370 nan 0.000 0.575 45 D N -0.263 120.056 120.400 -0.135 0.000 2.538 45 D HA 0.105 4.746 4.640 0.002 0.000 0.231 45 D C 0.255 176.496 176.300 -0.098 0.000 1.229 45 D CA -0.059 53.869 54.000 -0.121 0.000 0.828 45 D CB 0.058 40.833 40.800 -0.041 0.000 1.035 45 D HN 0.190 nan 8.370 nan 0.000 0.495 46 M N 0.083 119.583 119.600 -0.166 0.000 2.654 46 M HA 0.451 4.932 4.480 0.002 0.000 0.310 46 M C -0.997 175.154 176.300 -0.249 0.000 1.211 46 M CA -0.677 54.585 55.300 -0.063 0.000 0.947 46 M CB 1.473 34.033 32.600 -0.066 0.000 1.647 46 M HN -0.204 nan 8.290 nan 0.000 0.481 47 Y N -0.799 119.490 120.300 -0.019 0.000 2.524 47 Y HA 0.478 5.029 4.550 0.002 0.000 0.344 47 Y C -0.599 175.313 175.900 0.020 0.000 1.012 47 Y CA -0.817 57.304 58.100 0.036 0.000 1.068 47 Y CB 1.203 39.709 38.460 0.076 0.000 1.249 47 Y HN 0.407 nan 8.280 nan 0.000 0.468 48 Y N 2.968 123.374 120.300 0.176 0.000 2.326 48 Y HA 0.225 4.776 4.550 0.002 0.000 0.333 48 Y C -1.730 174.249 175.900 0.131 0.000 1.240 48 Y CA -1.719 56.448 58.100 0.112 0.000 1.365 48 Y CB 0.019 38.522 38.460 0.071 0.000 1.289 48 Y HN 0.321 nan 8.280 nan 0.000 0.548 49 P HA -0.089 nan 4.420 nan 0.000 0.266 49 P C -0.680 176.721 177.300 0.168 0.000 1.195 49 P CA -0.011 63.196 63.100 0.177 0.000 0.768 49 P CB 0.378 32.148 31.700 0.118 0.000 0.838 50 F N 3.779 123.735 119.950 0.010 0.000 2.484 50 F HA 0.215 4.744 4.527 0.002 0.000 0.360 50 F C 0.315 176.077 175.800 -0.064 0.000 1.101 50 F CA 0.290 58.260 58.000 -0.051 0.000 1.251 50 F CB 0.522 39.452 39.000 -0.116 0.000 1.132 50 F HN 0.071 nan 8.300 nan 0.000 0.570 51 K N 6.733 126.504 120.400 -1.047 0.000 2.579 51 K HA 0.282 4.603 4.320 0.002 0.000 0.250 51 K C -1.029 174.864 176.600 -1.178 0.000 0.952 51 K CA -0.730 55.059 56.287 -0.829 0.000 0.857 51 K CB 1.759 34.008 32.500 -0.418 0.000 1.123 51 K HN 0.572 nan 8.250 nan 0.000 0.433 52 V N 2.973 122.291 119.914 -0.994 0.000 2.843 52 V HA 0.005 4.127 4.120 0.002 0.000 0.305 52 V C 0.392 176.289 176.094 -0.328 0.000 1.065 52 V CA -0.268 61.668 62.300 -0.606 0.000 1.116 52 V CB 0.726 32.450 31.823 -0.166 0.000 0.968 52 V HN 0.770 nan 8.190 nan 0.000 0.487 53 N N 7.031 125.592 118.700 -0.232 0.000 2.440 53 N HA 0.136 4.878 4.740 0.002 0.000 0.265 53 N C -1.760 173.739 175.510 -0.018 0.000 1.239 53 N CA -1.243 51.738 53.050 -0.115 0.000 0.909 53 N CB 1.258 39.691 38.487 -0.090 0.000 1.066 53 N HN 0.386 nan 8.380 nan 0.000 0.474 54 P HA -0.164 nan 4.420 nan 0.000 0.216 54 P C 0.995 178.309 177.300 0.023 0.000 1.153 54 P CA 1.290 64.371 63.100 -0.031 0.000 0.858 54 P CB 0.234 31.902 31.700 -0.054 0.000 0.789 55 Q N -1.889 117.953 119.800 0.069 0.000 2.364 55 Q HA -0.139 4.202 4.340 0.002 0.000 0.209 55 Q C 1.651 177.665 176.000 0.023 0.000 0.977 55 Q CA 1.147 56.988 55.803 0.063 0.000 0.885 55 Q CB -0.830 28.001 28.738 0.155 0.000 0.941 55 Q HN 0.232 nan 8.270 nan 0.000 0.464 56 F N 0.442 120.365 119.950 -0.046 0.000 2.317 56 F HA 0.094 4.622 4.527 0.002 0.000 0.290 56 F C 1.606 177.411 175.800 0.008 0.000 1.075 56 F CA 1.026 59.000 58.000 -0.042 0.000 1.380 56 F CB -0.049 38.923 39.000 -0.046 0.000 1.093 56 F HN 0.037 nan 8.300 nan 0.000 0.524 57 K N 0.552 121.089 120.400 0.228 0.000 2.504 57 K HA 0.166 4.487 4.320 0.002 0.000 0.195 57 K C 1.826 178.452 176.600 0.042 0.000 1.036 57 K CA 0.895 57.242 56.287 0.101 0.000 0.984 57 K CB -0.514 32.033 32.500 0.079 0.000 0.788 57 K HN 0.219 nan 8.250 nan 0.000 0.488 58 A N 0.939 123.777 122.820 0.030 0.000 2.019 58 A HA -0.096 4.226 4.320 0.002 0.000 0.219 58 A C 1.303 178.970 177.584 0.137 0.000 1.164 58 A CA 0.925 52.987 52.037 0.042 0.000 0.644 58 A CB -0.749 18.205 19.000 -0.077 0.000 0.805 58 A HN 0.586 nan 8.150 nan 0.000 0.449 59 W N -0.376 120.877 121.300 -0.078 0.000 2.539 59 W HA 0.383 5.044 4.660 0.002 0.000 0.281 59 W C 0.771 177.430 176.519 0.233 0.000 1.220 59 W CA 0.846 58.214 57.345 0.039 0.000 1.332 59 W CB 0.045 29.433 29.460 -0.120 0.000 1.095 59 W HN 0.306 nan 8.180 nan 0.000 0.571 60 L N -2.906 118.446 121.223 0.215 0.000 2.622 60 L HA 0.523 4.864 4.340 0.002 0.000 0.258 60 L C -2.538 174.209 176.870 -0.205 0.000 0.996 60 L CA -2.096 52.739 54.840 -0.008 0.000 0.858 60 L CB 2.061 43.922 42.059 -0.330 0.000 1.449 60 L HN -0.430 nan 8.230 nan 0.000 0.411 61 P HA 0.116 nan 4.420 nan 0.000 0.228 61 P C -0.546 176.578 177.300 -0.293 0.000 1.748 61 P CA 0.014 62.965 63.100 -0.249 0.000 0.909 61 P CB 0.262 31.858 31.700 -0.174 0.000 1.882 62 V N 3.208 122.990 119.914 -0.220 0.000 2.275 62 V HA 0.195 4.316 4.120 0.002 0.000 0.272 62 V C 1.477 177.647 176.094 0.127 0.000 1.028 62 V CA -0.225 62.058 62.300 -0.027 0.000 0.810 62 V CB 0.970 32.827 31.823 0.057 0.000 1.043 62 V HN 0.246 nan 8.190 nan 0.000 0.453 63 I N 0.407 121.025 120.570 0.080 0.000 4.154 63 I HA 0.393 4.565 4.170 0.002 0.000 0.334 63 I C 0.621 176.858 176.117 0.199 0.000 1.371 63 I CA 0.036 61.404 61.300 0.113 0.000 1.110 63 I CB 0.714 38.734 38.000 0.033 0.000 1.085 63 I HN 0.528 nan 8.210 nan 0.000 0.398 64 D N -0.236 120.250 120.400 0.144 0.000 2.571 64 D HA 0.177 4.818 4.640 0.002 0.000 0.239 64 D C -0.313 175.880 176.300 -0.179 0.000 1.267 64 D CA -0.185 53.894 54.000 0.131 0.000 0.823 64 D CB -0.216 40.620 40.800 0.060 0.000 1.056 64 D HN 0.183 nan 8.370 nan 0.000 0.494 65 N N 1.963 120.471 118.700 -0.319 0.000 2.531 65 N HA 0.314 5.055 4.740 0.002 0.000 0.268 65 N C -2.836 172.135 175.510 -0.899 0.000 1.023 65 N CA -1.592 51.120 53.050 -0.564 0.000 0.896 65 N CB 2.581 40.831 38.487 -0.394 0.000 1.233 65 N HN -0.092 nan 8.380 nan 0.000 0.512 66 P HA 0.208 nan 4.420 nan 0.000 0.277 66 P C -0.666 176.091 177.300 -0.904 0.000 1.271 66 P CA 0.246 62.550 63.100 -1.328 0.000 0.795 66 P CB 0.599 31.370 31.700 -1.547 0.000 1.101 67 H N -4.280 114.443 119.070 -0.579 0.000 2.820 67 H HA -0.132 4.426 4.556 0.002 0.000 0.295 67 H C -0.292 174.951 175.328 -0.142 0.000 1.187 67 H CA 0.025 55.863 56.048 -0.350 0.000 1.144 67 H CB -2.439 26.911 29.762 -0.688 0.000 1.354 67 H HN 0.335 nan 8.280 nan 0.000 0.395 68 C N 0.720 119.858 119.300 -0.270 0.000 2.355 68 C HA 0.545 5.006 4.460 0.002 0.000 0.332 68 C C 0.240 175.210 174.990 -0.033 0.000 1.255 68 C CA -0.558 58.430 59.018 -0.049 0.000 1.792 68 C CB 0.597 28.215 27.740 -0.203 0.000 2.300 68 C HN 0.447 nan 8.230 nan 0.000 0.515 69 W N 2.825 124.283 121.300 0.264 0.000 2.883 69 W HA 0.724 5.385 4.660 0.003 0.000 0.335 69 W C -0.595 176.096 176.519 0.287 0.000 1.083 69 W CA -0.658 56.860 57.345 0.288 0.000 1.233 69 W CB 0.640 30.183 29.460 0.139 0.000 1.412 69 W HN 0.328 nan 8.180 nan 0.000 0.490 70 I N 3.385 124.236 120.570 0.469 0.000 2.378 70 I HA 0.432 4.603 4.170 0.002 0.000 0.291 70 I C -0.762 175.477 176.117 0.205 0.000 0.992 70 I CA -1.137 60.298 61.300 0.225 0.000 1.154 70 I CB 1.554 39.514 38.000 -0.066 0.000 1.315 70 I HN 0.159 nan 8.210 nan 0.000 0.448 71 V N 6.970 126.980 119.914 0.159 0.000 2.444 71 V HA 0.916 5.038 4.120 0.002 0.000 0.294 71 V C -0.568 175.613 176.094 0.145 0.000 1.022 71 V CA 0.011 62.396 62.300 0.142 0.000 0.850 71 V CB 1.289 33.174 31.823 0.102 0.000 0.992 71 V HN 0.823 nan 8.190 nan 0.000 0.426 72 A N 4.724 127.647 122.820 0.171 0.000 2.556 72 A HA 0.818 5.140 4.320 0.002 0.000 0.294 72 A C -0.194 177.547 177.584 0.261 0.000 1.091 72 A CA -0.205 51.950 52.037 0.197 0.000 0.704 72 A CB 1.872 20.941 19.000 0.114 0.000 1.300 72 A HN 1.195 nan 8.150 nan 0.000 0.406 73 N N -0.767 118.074 118.700 0.235 0.000 2.113 73 N HA 0.357 5.098 4.740 0.002 0.000 0.223 73 N C 0.935 176.551 175.510 0.176 0.000 1.310 73 N CA 1.032 54.187 53.050 0.176 0.000 0.896 73 N CB 1.066 39.623 38.487 0.117 0.000 1.097 73 N HN 1.903 nan 8.380 nan 0.000 0.507 74 G N -0.316 108.623 108.800 0.232 0.000 2.241 74 G HA2 -0.382 3.579 3.960 0.002 0.000 0.244 74 G HA3 -0.382 3.579 3.960 0.002 0.000 0.244 74 G C 1.072 176.049 174.900 0.130 0.000 0.998 74 G CA 1.335 46.557 45.100 0.203 0.000 0.621 74 G HN 0.769 nan 8.290 nan 0.000 0.519 75 T N -2.629 111.990 114.554 0.108 0.000 3.085 75 T HA 0.279 4.630 4.350 0.002 0.000 0.241 75 T C 0.691 175.440 174.700 0.082 0.000 0.988 75 T CA 1.044 63.191 62.100 0.078 0.000 1.117 75 T CB 0.484 69.386 68.868 0.057 0.000 0.978 75 T HN 0.186 nan 8.240 nan 0.000 0.454 76 D N 1.774 122.230 120.400 0.094 0.000 2.358 76 D HA 0.215 4.856 4.640 0.002 0.000 0.244 76 D C -0.139 176.222 176.300 0.101 0.000 1.163 76 D CA -0.242 53.813 54.000 0.091 0.000 0.945 76 D CB 0.949 41.809 40.800 0.100 0.000 1.152 76 D HN 0.321 nan 8.370 nan 0.000 0.451 77 K N 1.863 122.316 120.400 0.087 0.000 2.416 77 K HA 0.090 4.411 4.320 0.002 0.000 0.283 77 K C -2.123 174.538 176.600 0.103 0.000 1.037 77 K CA -1.109 55.226 56.287 0.081 0.000 0.995 77 K CB 0.382 32.924 32.500 0.070 0.000 0.938 77 K HN 0.170 nan 8.250 nan 0.000 0.475 78 P HA -0.037 nan 4.420 nan 0.000 0.265 78 P C -1.107 176.339 177.300 0.243 0.000 1.193 78 P CA -0.011 63.156 63.100 0.112 0.000 0.765 78 P CB 0.806 32.502 31.700 -0.007 0.000 0.823 79 K N 3.048 123.589 120.400 0.235 0.000 2.143 79 K HA 0.461 4.782 4.320 0.002 0.000 0.272 79 K C -1.099 175.684 176.600 0.306 0.000 1.001 79 K CA -0.717 55.723 56.287 0.256 0.000 0.915 79 K CB 0.436 33.039 32.500 0.171 0.000 1.047 79 K HN 0.340 nan 8.250 nan 0.000 0.458 80 L N 6.005 127.407 121.223 0.298 0.000 2.406 80 L HA 0.498 4.840 4.340 0.002 0.000 0.270 80 L C -1.547 175.490 176.870 0.279 0.000 0.982 80 L CA -0.335 54.650 54.840 0.241 0.000 0.843 80 L CB 1.031 43.126 42.059 0.061 0.000 1.225 80 L HN 0.725 nan 8.230 nan 0.000 0.412 81 I N 5.475 126.241 120.570 0.328 0.000 2.291 81 I HA 0.206 4.377 4.170 0.002 0.000 0.292 81 I C -0.833 175.538 176.117 0.423 0.000 1.064 81 I CA -0.083 61.413 61.300 0.327 0.000 1.269 81 I CB 0.478 38.648 38.000 0.283 0.000 1.418 81 I HN 0.557 nan 8.210 nan 0.000 0.485 82 F N 8.102 128.180 119.950 0.213 0.000 2.361 82 F HA 0.290 4.818 4.527 0.002 0.000 0.364 82 F C -0.197 175.724 175.800 0.203 0.000 1.117 82 F CA -0.800 57.323 58.000 0.205 0.000 1.071 82 F CB 0.582 39.680 39.000 0.164 0.000 1.188 82 F HN 0.323 nan 8.300 nan 0.000 0.464 83 Y N 7.294 127.425 120.300 -0.280 0.000 2.605 83 Y HA 0.241 4.792 4.550 0.002 0.000 0.336 83 Y C -0.124 175.588 175.900 -0.314 0.000 1.111 83 Y CA -0.045 57.918 58.100 -0.228 0.000 1.422 83 Y CB 0.143 38.474 38.460 -0.215 0.000 1.193 83 Y HN 0.654 nan 8.280 nan 0.000 0.526 84 R N 8.974 129.187 120.500 -0.478 0.000 2.718 84 R HA 0.322 4.664 4.340 0.002 0.000 0.266 84 R C -2.999 173.043 176.300 -0.430 0.000 1.776 84 R CA -1.762 54.116 56.100 -0.369 0.000 1.567 84 R CB 0.705 31.041 30.300 0.060 0.000 1.336 84 R HN 0.443 nan 8.270 nan 0.000 0.619 85 P HA 0.087 nan 4.420 nan 0.000 0.272 85 P C -0.615 176.572 177.300 -0.188 0.000 1.240 85 P CA -0.205 62.636 63.100 -0.431 0.000 0.791 85 P CB 1.420 32.820 31.700 -0.500 0.000 0.978 86 V N -1.813 118.056 119.914 -0.076 0.000 2.638 86 V HA 0.854 4.975 4.120 0.002 0.000 0.306 86 V C -1.238 174.892 176.094 0.060 0.000 1.052 86 V CA -0.894 61.407 62.300 0.001 0.000 0.885 86 V CB 1.491 33.324 31.823 0.016 0.000 0.999 86 V HN 0.828 nan 8.190 nan 0.000 0.424 87 D N 2.919 123.383 120.400 0.105 0.000 2.898 87 D HA 0.166 4.807 4.640 0.002 0.000 0.254 87 D C -0.043 176.339 176.300 0.137 0.000 1.107 87 D CA -0.300 53.797 54.000 0.162 0.000 0.729 87 D CB 0.266 41.161 40.800 0.159 0.000 1.734 87 D HN 0.672 nan 8.370 nan 0.000 0.452 88 F N -0.947 119.057 119.950 0.090 0.000 2.408 88 F HA 0.152 4.680 4.527 0.002 0.000 0.300 88 F C 1.127 176.860 175.800 -0.113 0.000 1.090 88 F CA -0.065 57.899 58.000 -0.059 0.000 1.427 88 F CB -0.603 38.288 39.000 -0.182 0.000 1.070 88 F HN 0.348 nan 8.300 nan 0.000 0.549 89 W N 0.350 121.276 121.300 -0.623 0.000 2.378 89 W HA 0.007 4.668 4.660 0.002 0.000 0.313 89 W C 0.973 177.213 176.519 -0.465 0.000 1.197 89 W CA 1.441 58.441 57.345 -0.576 0.000 1.304 89 W CB -0.890 28.160 29.460 -0.682 0.000 1.148 89 W HN 0.007 nan 8.180 nan 0.000 0.494 90 H N -0.976 118.151 119.070 0.094 0.000 2.533 90 H HA 0.273 4.831 4.556 0.002 0.000 0.343 90 H C -0.279 175.064 175.328 0.024 0.000 1.160 90 H CA -1.132 54.943 56.048 0.045 0.000 1.218 90 H CB 0.950 30.717 29.762 0.010 0.000 1.566 90 H HN -0.308 nan 8.280 nan 0.000 0.522 91 K N 1.965 122.444 120.400 0.131 0.000 2.402 91 K HA 0.145 4.466 4.320 0.002 0.000 0.285 91 K C -0.886 175.756 176.600 0.069 0.000 1.054 91 K CA -0.257 56.078 56.287 0.080 0.000 1.001 91 K CB 0.189 32.727 32.500 0.062 0.000 0.946 91 K HN 0.352 nan 8.250 nan 0.000 0.473 92 V N 8.143 128.090 119.914 0.055 0.000 2.427 92 V HA 0.171 4.292 4.120 0.002 0.000 0.268 92 V C -1.377 174.742 176.094 0.042 0.000 1.046 92 V CA -1.331 60.992 62.300 0.038 0.000 0.970 92 V CB 0.326 32.169 31.823 0.033 0.000 1.001 92 V HN 0.879 nan 8.190 nan 0.000 0.476 93 P HA 0.355 nan 4.420 nan 0.000 0.276 93 P C -0.650 176.684 177.300 0.056 0.000 1.252 93 P CA -0.612 62.526 63.100 0.064 0.000 0.802 93 P CB 1.010 32.768 31.700 0.098 0.000 1.035 94 D N -0.139 120.282 120.400 0.035 0.000 2.361 94 D HA 0.073 4.714 4.640 0.002 0.000 0.239 94 D C 0.291 176.589 176.300 -0.004 0.000 1.200 94 D CA 0.135 54.140 54.000 0.008 0.000 0.915 94 D CB 0.183 40.975 40.800 -0.013 0.000 1.170 94 D HN 0.324 nan 8.370 nan 0.000 0.444 95 E N 0.573 120.751 120.200 -0.036 0.000 2.398 95 E HA 0.120 4.472 4.350 0.002 0.000 0.263 95 E C -2.111 174.369 176.600 -0.199 0.000 1.046 95 E CA -1.345 55.002 56.400 -0.088 0.000 0.908 95 E CB 0.082 29.737 29.700 -0.075 0.000 0.963 95 E HN 0.191 nan 8.360 nan 0.000 0.431 96 P HA -0.135 nan 4.420 nan 0.000 0.255 96 P C -0.573 176.451 177.300 -0.460 0.000 1.161 96 P CA 0.949 63.730 63.100 -0.531 0.000 0.768 96 P CB -0.073 31.182 31.700 -0.741 0.000 0.746 97 N N 0.554 118.989 118.700 -0.442 0.000 2.307 97 N HA 0.096 4.838 4.740 0.002 0.000 0.248 97 N C -0.215 175.069 175.510 -0.377 0.000 1.322 97 N CA -0.549 52.298 53.050 -0.339 0.000 0.861 97 N CB 0.715 39.087 38.487 -0.191 0.000 1.303 97 N HN 0.298 nan 8.380 nan 0.000 0.498 98 E N 0.285 120.092 120.200 -0.654 0.000 2.267 98 E HA 0.066 4.417 4.350 0.002 0.000 0.258 98 E C 0.254 176.458 176.600 -0.659 0.000 1.074 98 E CA -0.942 55.086 56.400 -0.620 0.000 0.915 98 E CB 0.604 29.839 29.700 -0.775 0.000 1.186 98 E HN 0.306 nan 8.360 nan 0.000 0.439 99 Y N 0.159 120.295 120.300 -0.273 0.000 2.181 99 Y HA -0.257 4.295 4.550 0.002 0.000 0.284 99 Y C 1.880 177.809 175.900 0.049 0.000 1.179 99 Y CA 1.365 59.423 58.100 -0.068 0.000 1.179 99 Y CB -0.850 37.641 38.460 0.051 0.000 0.973 99 Y HN 0.667 nan 8.280 nan 0.000 0.519 100 W N 0.759 121.743 121.300 -0.526 0.000 2.519 100 W HA 0.201 4.862 4.660 0.002 0.000 0.266 100 W C 2.075 178.789 176.519 0.325 0.000 1.253 100 W CA 0.586 57.856 57.345 -0.125 0.000 1.274 100 W CB -1.087 27.932 29.460 -0.735 0.000 1.114 100 W HN 0.231 nan 8.180 nan 0.000 0.596 101 A N 2.097 124.642 122.820 -0.458 0.000 1.978 101 A HA -0.248 4.074 4.320 0.002 0.000 0.220 101 A C 1.759 179.420 177.584 0.129 0.000 1.170 101 A CA 2.145 54.033 52.037 -0.248 0.000 0.636 101 A CB -0.945 17.669 19.000 -0.642 0.000 0.810 101 A HN 0.206 nan 8.150 nan 0.000 0.448 102 D N -1.357 119.082 120.400 0.064 0.000 2.263 102 D HA -0.136 4.506 4.640 0.002 0.000 0.208 102 D C 0.975 177.221 176.300 -0.091 0.000 0.971 102 D CA 1.133 55.098 54.000 -0.058 0.000 0.867 102 D CB -0.261 40.409 40.800 -0.217 0.000 0.929 102 D HN 0.693 nan 8.370 nan 0.000 0.492 103 Y N -0.851 119.603 120.300 0.257 0.000 2.529 103 Y HA 0.115 4.667 4.550 0.002 0.000 0.290 103 Y C 0.351 176.161 175.900 -0.150 0.000 1.177 103 Y CA 0.083 58.225 58.100 0.071 0.000 1.305 103 Y CB -0.105 38.397 38.460 0.070 0.000 1.047 103 Y HN -0.201 nan 8.280 nan 0.000 0.522 104 F N -0.849 119.273 119.950 0.287 0.000 2.593 104 F HA 0.302 4.830 4.527 0.002 0.000 0.320 104 F C -0.248 175.636 175.800 0.139 0.000 1.060 104 F CA -1.857 56.279 58.000 0.226 0.000 0.940 104 F CB 0.982 40.139 39.000 0.263 0.000 1.268 104 F HN -0.347 nan 8.300 nan 0.000 0.475 105 D N 2.585 123.177 120.400 0.320 0.000 2.441 105 D HA 0.284 4.925 4.640 0.002 0.000 0.221 105 D C -0.460 175.971 176.300 0.218 0.000 1.156 105 D CA -0.007 54.114 54.000 0.201 0.000 0.896 105 D CB 0.136 41.028 40.800 0.153 0.000 1.028 105 D HN 0.348 nan 8.370 nan 0.000 0.509 106 I N 3.640 124.320 120.570 0.184 0.000 2.352 106 I HA 0.119 4.291 4.170 0.002 0.000 0.290 106 I C 0.449 176.643 176.117 0.129 0.000 1.036 106 I CA -0.428 60.968 61.300 0.161 0.000 1.336 106 I CB 0.812 38.872 38.000 0.101 0.000 1.407 106 I HN 0.094 nan 8.210 nan 0.000 0.497 107 E N 7.360 127.652 120.200 0.154 0.000 2.171 107 E HA 0.505 4.856 4.350 0.002 0.000 0.271 107 E C -0.619 176.083 176.600 0.169 0.000 0.916 107 E CA -0.750 55.727 56.400 0.128 0.000 0.774 107 E CB 2.459 32.222 29.700 0.105 0.000 1.128 107 E HN 0.463 nan 8.360 nan 0.000 0.403 108 L N 2.552 123.859 121.223 0.141 0.000 2.326 108 L HA 0.351 4.693 4.340 0.002 0.000 0.278 108 L C -0.143 176.809 176.870 0.136 0.000 1.092 108 L CA -0.937 54.007 54.840 0.173 0.000 0.810 108 L CB 0.596 42.733 42.059 0.130 0.000 1.153 108 L HN 0.236 nan 8.230 nan 0.000 0.439 109 L N 3.844 125.163 121.223 0.160 0.000 2.325 109 L HA 0.319 4.661 4.340 0.002 0.000 0.281 109 L C 0.472 177.404 176.870 0.104 0.000 1.004 109 L CA -0.201 54.728 54.840 0.150 0.000 0.823 109 L CB 1.748 43.949 42.059 0.236 0.000 1.236 109 L HN 0.475 nan 8.230 nan 0.000 0.415 110 V N 0.963 120.912 119.914 0.059 0.000 3.174 110 V HA 0.376 4.497 4.120 0.002 0.000 0.254 110 V C 0.610 176.744 176.094 0.067 0.000 1.120 110 V CA 0.399 62.699 62.300 -0.001 0.000 1.114 110 V CB -0.656 31.166 31.823 -0.002 0.000 0.756 110 V HN 0.681 nan 8.190 nan 0.000 0.467 111 K N 0.159 120.627 120.400 0.113 0.000 2.501 111 K HA 0.453 4.774 4.320 0.002 0.000 0.252 111 K C -2.478 174.121 176.600 -0.002 0.000 0.934 111 K CA -1.776 54.559 56.287 0.081 0.000 0.797 111 K CB 2.785 35.287 32.500 0.004 0.000 1.270 111 K HN -0.214 nan 8.250 nan 0.000 0.431 112 P HA -0.221 nan 4.420 nan 0.000 0.216 112 P C 0.323 177.511 177.300 -0.186 0.000 1.150 112 P CA 1.447 64.307 63.100 -0.401 0.000 0.843 112 P CB 0.123 31.276 31.700 -0.912 0.000 0.787 113 D N -1.579 118.735 120.400 -0.144 0.000 2.324 113 D HA -0.079 4.563 4.640 0.002 0.000 0.235 113 D C 1.008 177.252 176.300 -0.094 0.000 1.095 113 D CA 0.423 54.361 54.000 -0.102 0.000 0.871 113 D CB -0.902 39.849 40.800 -0.082 0.000 0.906 113 D HN 0.226 nan 8.370 nan 0.000 0.522 114 Q N -0.272 119.476 119.800 -0.086 0.000 2.175 114 Q HA 0.194 4.535 4.340 0.002 0.000 0.225 114 Q C 1.155 177.089 176.000 -0.110 0.000 0.837 114 Q CA -0.170 55.585 55.803 -0.080 0.000 1.032 114 Q CB 1.200 29.912 28.738 -0.042 0.000 1.137 114 Q HN 0.185 nan 8.270 nan 0.000 0.483 115 V N 0.131 119.944 119.914 -0.168 0.000 3.052 115 V HA -0.138 3.983 4.120 0.002 0.000 0.254 115 V C 1.927 177.816 176.094 -0.342 0.000 1.100 115 V CA 1.587 63.716 62.300 -0.284 0.000 1.112 115 V CB 0.328 31.863 31.823 -0.480 0.000 0.738 115 V HN 0.432 nan 8.190 nan 0.000 0.469 116 E N 1.220 121.250 120.200 -0.283 0.000 2.085 116 E HA -0.296 4.056 4.350 0.002 0.000 0.194 116 E C 2.092 178.543 176.600 -0.248 0.000 0.994 116 E CA 1.860 58.090 56.400 -0.284 0.000 0.801 116 E CB -0.192 29.367 29.700 -0.235 0.000 0.743 116 E HN 0.800 nan 8.360 nan 0.000 0.453 117 K N 0.204 120.491 120.400 -0.187 0.000 2.439 117 K HA -0.074 4.248 4.320 0.002 0.000 0.197 117 K C 1.795 178.321 176.600 -0.122 0.000 1.041 117 K CA 0.917 57.116 56.287 -0.146 0.000 0.970 117 K CB -0.011 32.428 32.500 -0.102 0.000 0.773 117 K HN 0.256 nan 8.250 nan 0.000 0.479 118 L N 0.958 122.095 121.223 -0.143 0.000 2.554 118 L HA 0.231 4.572 4.340 0.002 0.000 0.225 118 L C 0.906 177.698 176.870 -0.130 0.000 1.104 118 L CA -0.206 54.571 54.840 -0.105 0.000 0.866 118 L CB -0.077 41.934 42.059 -0.079 0.000 1.047 118 L HN 0.091 nan 8.230 nan 0.000 0.468 119 L N -0.394 120.704 121.223 -0.208 0.000 2.448 119 L HA 0.346 4.687 4.340 0.002 0.000 0.258 119 L C -1.915 174.812 176.870 -0.239 0.000 1.104 119 L CA -1.939 52.758 54.840 -0.238 0.000 0.800 119 L CB 0.024 41.894 42.059 -0.314 0.000 1.241 119 L HN -0.213 nan 8.230 nan 0.000 0.472 120 P HA -0.085 nan 4.420 nan 0.000 0.267 120 P C -0.192 177.005 177.300 -0.171 0.000 1.200 120 P CA 0.131 63.050 63.100 -0.301 0.000 0.772 120 P CB 0.318 31.569 31.700 -0.748 0.000 0.855 121 Y N 1.520 121.734 120.300 -0.144 0.000 2.145 121 Y HA -0.130 4.422 4.550 0.002 0.000 0.286 121 Y C 0.429 176.263 175.900 -0.111 0.000 1.145 121 Y CA 1.609 59.642 58.100 -0.112 0.000 1.148 121 Y CB 0.111 38.537 38.460 -0.058 0.000 0.981 121 Y HN 0.268 nan 8.280 nan 0.000 0.507 122 D N 0.329 120.862 120.400 0.222 0.000 2.454 122 D HA 0.170 4.812 4.640 0.002 0.000 0.225 122 D C 0.367 176.740 176.300 0.120 0.000 1.081 122 D CA -0.120 53.973 54.000 0.155 0.000 0.864 122 D CB 1.396 42.316 40.800 0.199 0.000 1.040 122 D HN 0.326 nan 8.370 nan 0.000 0.517 123 K N 0.999 121.353 120.400 -0.076 0.000 2.365 123 K HA 0.055 4.376 4.320 0.002 0.000 0.197 123 K C 1.888 178.569 176.600 0.134 0.000 1.042 123 K CA 0.168 56.371 56.287 -0.140 0.000 0.987 123 K CB 0.333 32.329 32.500 -0.839 0.000 0.779 123 K HN 0.274 nan 8.250 nan 0.000 0.484 124 A N 1.923 124.798 122.820 0.092 0.000 1.940 124 A HA -0.221 4.100 4.320 0.002 0.000 0.221 124 A C 1.754 179.432 177.584 0.156 0.000 1.190 124 A CA 1.640 53.743 52.037 0.111 0.000 0.647 124 A CB -0.255 18.785 19.000 0.067 0.000 0.821 124 A HN 0.115 nan 8.150 nan 0.000 0.457 125 R N -1.523 119.070 120.500 0.154 0.000 2.356 125 R HA 0.269 4.610 4.340 0.002 0.000 0.234 125 R C -1.023 175.251 176.300 -0.043 0.000 0.929 125 R CA -0.247 55.869 56.100 0.027 0.000 1.084 125 R CB -0.674 29.577 30.300 -0.081 0.000 1.105 125 R HN 0.479 nan 8.270 nan 0.000 0.515 126 F N 0.558 120.604 119.950 0.159 0.000 2.404 126 F HA 0.427 4.955 4.527 0.002 0.000 0.354 126 F C 0.674 176.622 175.800 0.247 0.000 1.122 126 F CA -1.153 56.974 58.000 0.211 0.000 1.080 126 F CB 1.186 40.382 39.000 0.326 0.000 1.131 126 F HN -0.099 nan 8.300 nan 0.000 0.471 127 A N 4.392 127.356 122.820 0.239 0.000 2.454 127 A HA 0.169 4.490 4.320 0.002 0.000 0.260 127 A C -1.113 176.505 177.584 0.057 0.000 1.106 127 A CA -0.223 51.902 52.037 0.148 0.000 0.780 127 A CB -0.417 18.620 19.000 0.061 0.000 1.044 127 A HN 0.734 nan 8.150 nan 0.000 0.498 128 Y N 4.679 124.926 120.300 -0.088 0.000 2.404 128 Y HA 0.462 5.013 4.550 0.002 0.000 0.344 128 Y C -0.439 175.374 175.900 -0.145 0.000 0.995 128 Y CA -0.874 57.048 58.100 -0.297 0.000 1.201 128 Y CB 0.544 38.748 38.460 -0.426 0.000 1.151 128 Y HN 0.484 nan 8.280 nan 0.000 0.517 129 I N 7.530 127.638 120.570 -0.770 0.000 2.347 129 I HA 0.572 4.743 4.170 0.002 0.000 0.283 129 I C 0.373 176.063 176.117 -0.711 0.000 1.058 129 I CA -0.259 60.736 61.300 -0.509 0.000 1.202 129 I CB 0.121 37.993 38.000 -0.214 0.000 1.386 129 I HN 0.849 nan 8.210 nan 0.000 0.475 130 G N 4.306 112.699 108.800 -0.680 0.000 2.451 130 G HA2 0.209 4.171 3.960 0.002 0.000 0.292 130 G HA3 0.209 4.171 3.960 0.002 0.000 0.292 130 G C -0.030 174.912 174.900 0.070 0.000 1.427 130 G CA -0.386 44.495 45.100 -0.365 0.000 0.792 130 G HN 0.431 nan 8.290 nan 0.000 0.498 131 E N -1.298 118.968 120.200 0.110 0.000 2.230 131 E HA 0.052 4.403 4.350 0.002 0.000 0.192 131 E C -0.111 176.392 176.600 -0.162 0.000 0.987 131 E CA 0.348 56.712 56.400 -0.060 0.000 0.841 131 E CB 0.066 29.614 29.700 -0.254 0.000 0.783 131 E HN 0.418 nan 8.360 nan 0.000 0.481 132 Y N 1.527 121.973 120.300 0.245 0.000 2.767 132 Y HA 0.131 4.683 4.550 0.002 0.000 0.354 132 Y C 1.145 177.085 175.900 0.066 0.000 1.292 132 Y CA -0.226 57.981 58.100 0.177 0.000 1.749 132 Y CB -0.204 38.395 38.460 0.232 0.000 1.841 132 Y HN 0.048 nan 8.280 nan 0.000 0.454 133 L N -0.511 120.757 121.223 0.075 0.000 2.021 133 L HA -0.288 4.053 4.340 0.002 0.000 0.215 133 L C 2.377 179.231 176.870 -0.027 0.000 1.074 133 L CA 1.842 56.680 54.840 -0.005 0.000 0.760 133 L CB -0.269 41.806 42.059 0.026 0.000 0.889 133 L HN 0.464 nan 8.230 nan 0.000 0.433 134 E N 0.108 120.325 120.200 0.028 0.000 2.051 134 E HA -0.193 4.159 4.350 0.002 0.000 0.192 134 E C 2.263 178.894 176.600 0.051 0.000 0.991 134 E CA 1.412 57.837 56.400 0.041 0.000 0.799 134 E CB 0.091 29.827 29.700 0.059 0.000 0.748 134 E HN 0.247 nan 8.360 nan 0.000 0.449 135 V N 0.781 120.760 119.914 0.108 0.000 2.427 135 V HA -0.241 3.881 4.120 0.002 0.000 0.248 135 V C 2.260 178.384 176.094 0.049 0.000 1.051 135 V CA 1.664 64.034 62.300 0.117 0.000 1.048 135 V CB -0.543 31.420 31.823 0.233 0.000 0.666 135 V HN 0.402 nan 8.190 nan 0.000 0.456 136 A N -0.795 121.958 122.820 -0.113 0.000 1.877 136 A HA -0.283 4.038 4.320 0.002 0.000 0.216 136 A C 2.166 179.784 177.584 0.057 0.000 1.186 136 A CA 1.897 53.803 52.037 -0.219 0.000 0.620 136 A CB -0.487 17.812 19.000 -1.167 0.000 0.822 136 A HN 0.586 nan 8.150 nan 0.000 0.443 137 Q N -0.694 119.103 119.800 -0.005 0.000 2.124 137 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 137 Q C 2.356 178.359 176.000 0.006 0.000 0.977 137 Q CA 1.431 57.249 55.803 0.026 0.000 0.850 137 Q CB -0.383 28.364 28.738 0.014 0.000 0.901 137 Q HN 0.696 nan 8.270 nan 0.000 0.429 138 A N 0.503 123.323 122.820 0.002 0.000 1.969 138 A HA -0.125 4.197 4.320 0.002 0.000 0.218 138 A C 1.937 179.486 177.584 -0.057 0.000 1.169 138 A CA 0.965 52.989 52.037 -0.021 0.000 0.635 138 A CB -0.481 18.514 19.000 -0.008 0.000 0.810 138 A HN 0.309 nan 8.150 nan 0.000 0.445 139 L N -1.777 119.417 121.223 -0.049 0.000 2.376 139 L HA 0.091 4.432 4.340 0.002 0.000 0.219 139 L C 1.845 178.551 176.870 -0.273 0.000 1.133 139 L CA 0.805 55.559 54.840 -0.144 0.000 0.816 139 L CB -0.110 41.903 42.059 -0.077 0.000 0.933 139 L HN 0.615 nan 8.230 nan 0.000 0.449 140 G N -1.504 107.180 108.800 -0.194 0.000 2.229 140 G HA2 -0.223 3.738 3.960 0.002 0.000 0.189 140 G HA3 -0.223 3.738 3.960 0.002 0.000 0.189 140 G C 0.142 174.915 174.900 -0.212 0.000 1.000 140 G CA -0.690 44.270 45.100 -0.233 0.000 0.663 140 G HN 0.068 nan 8.290 nan 0.000 0.493 141 F N 1.368 121.297 119.950 -0.034 0.000 2.496 141 F HA 0.521 5.050 4.527 0.002 0.000 0.344 141 F C 1.601 177.414 175.800 0.022 0.000 1.155 141 F CA 0.840 58.854 58.000 0.024 0.000 1.302 141 F CB 0.733 39.756 39.000 0.038 0.000 1.159 141 F HN 0.145 nan 8.300 nan 0.000 0.595 142 E N 0.699 121.052 120.200 0.256 0.000 2.441 142 E HA 0.197 4.549 4.350 0.002 0.000 0.207 142 E C -0.267 176.428 176.600 0.157 0.000 0.803 142 E CA 0.006 56.498 56.400 0.153 0.000 1.240 142 E CB 0.370 30.132 29.700 0.103 0.000 1.233 142 E HN 0.341 nan 8.360 nan 0.000 0.590 143 L N 3.097 124.438 121.223 0.197 0.000 2.312 143 L HA 0.255 4.596 4.340 0.002 0.000 0.287 143 L C -0.341 176.642 176.870 0.189 0.000 1.091 143 L CA -0.151 54.786 54.840 0.161 0.000 0.846 143 L CB 0.184 42.330 42.059 0.145 0.000 1.219 143 L HN 0.012 nan 8.230 nan 0.000 0.439 144 M N 3.867 123.563 119.600 0.160 0.000 2.084 144 M HA 0.167 4.648 4.480 0.002 0.000 0.351 144 M C 0.397 176.781 176.300 0.140 0.000 1.240 144 M CA -0.238 55.178 55.300 0.193 0.000 1.083 144 M CB 0.633 33.324 32.600 0.151 0.000 1.593 144 M HN 0.475 nan 8.290 nan 0.000 0.463 145 N N 2.381 121.158 118.700 0.128 0.000 2.702 145 N HA -0.139 4.602 4.740 0.002 0.000 0.261 145 N C -2.295 173.250 175.510 0.060 0.000 0.965 145 N CA 0.366 53.454 53.050 0.063 0.000 0.795 145 N CB -1.287 37.234 38.487 0.057 0.000 0.909 145 N HN 0.463 nan 8.380 nan 0.000 0.546 146 P HA -0.043 nan 4.420 nan 0.000 0.260 146 P C 1.141 178.466 177.300 0.042 0.000 1.185 146 P CA 0.246 63.376 63.100 0.051 0.000 0.763 146 P CB 0.840 32.570 31.700 0.049 0.000 0.776 147 E N 4.898 125.117 120.200 0.032 0.000 2.086 147 E HA -0.191 4.160 4.350 0.002 0.000 0.200 147 E C -0.686 175.928 176.600 0.023 0.000 1.012 147 E CA 2.124 58.539 56.400 0.024 0.000 0.812 147 E CB -1.440 28.270 29.700 0.017 0.000 0.743 147 E HN 0.516 nan 8.360 nan 0.000 0.453 148 P HA -0.097 nan 4.420 nan 0.000 0.218 148 P C 1.719 179.047 177.300 0.048 0.000 1.148 148 P CA 1.036 64.145 63.100 0.014 0.000 0.822 148 P CB -0.025 31.669 31.700 -0.011 0.000 0.784 149 V N -0.347 119.602 119.914 0.058 0.000 2.488 149 V HA -0.175 3.947 4.120 0.002 0.000 0.246 149 V C 2.725 178.950 176.094 0.218 0.000 1.046 149 V CA 1.478 63.852 62.300 0.123 0.000 1.053 149 V CB -1.064 30.847 31.823 0.147 0.000 0.679 149 V HN -0.004 nan 8.190 nan 0.000 0.458 150 M N 0.428 120.086 119.600 0.097 0.000 2.067 150 M HA -0.176 4.305 4.480 0.002 0.000 0.260 150 M C 1.991 178.206 176.300 -0.142 0.000 1.069 150 M CA 1.761 57.012 55.300 -0.082 0.000 1.117 150 M CB -1.819 30.708 32.600 -0.123 0.000 1.334 150 M HN 0.460 nan 8.290 nan 0.000 0.407 151 N N -0.421 118.286 118.700 0.011 0.000 2.149 151 N HA -0.188 4.553 4.740 0.002 0.000 0.188 151 N C 1.676 177.285 175.510 0.164 0.000 1.019 151 N CA 1.021 54.120 53.050 0.081 0.000 0.857 151 N CB -0.263 38.246 38.487 0.037 0.000 0.997 151 N HN 0.143 nan 8.380 nan 0.000 0.426 152 F N 0.982 120.949 119.950 0.027 0.000 2.051 152 F HA -0.206 4.323 4.527 0.002 0.000 0.296 152 F C 1.803 177.726 175.800 0.205 0.000 1.122 152 F CA 1.431 59.466 58.000 0.058 0.000 1.201 152 F CB -0.413 38.514 39.000 -0.121 0.000 0.978 152 F HN -0.009 nan 8.300 nan 0.000 0.472 153 Y N -0.102 120.399 120.300 0.336 0.000 2.181 153 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 153 Y C 2.723 178.754 175.900 0.218 0.000 1.146 153 Y CA 2.104 60.349 58.100 0.242 0.000 1.164 153 Y CB -1.283 37.327 38.460 0.249 0.000 0.982 153 Y HN 0.252 nan 8.280 nan 0.000 0.515 154 H N -2.612 116.616 119.070 0.265 0.000 2.321 154 H HA -0.260 4.297 4.556 0.002 0.000 0.300 154 H C 1.977 177.320 175.328 0.025 0.000 1.087 154 H CA 1.331 57.447 56.048 0.114 0.000 1.319 154 H CB -0.434 29.380 29.762 0.087 0.000 1.379 154 H HN 0.369 nan 8.280 nan 0.000 0.501 155 Y N 1.390 121.716 120.300 0.043 0.000 2.114 155 Y HA -0.312 4.239 4.550 0.003 0.000 0.282 155 Y C 2.130 177.925 175.900 -0.174 0.000 1.165 155 Y CA 1.994 60.018 58.100 -0.126 0.000 1.148 155 Y CB -0.403 37.917 38.460 -0.233 0.000 0.972 155 Y HN 0.258 nan 8.280 nan 0.000 0.504 156 H N -0.589 118.490 119.070 0.016 0.000 2.524 156 H HA 0.028 4.586 4.556 0.002 0.000 0.282 156 H C 2.108 177.435 175.328 -0.002 0.000 1.016 156 H CA 0.814 56.877 56.048 0.024 0.000 1.270 156 H CB 0.043 29.759 29.762 -0.076 0.000 1.394 156 H HN 0.167 nan 8.280 nan 0.000 0.568 157 R N 0.380 120.910 120.500 0.049 0.000 2.152 157 R HA -0.021 4.320 4.340 0.002 0.000 0.232 157 R C 2.167 178.370 176.300 -0.161 0.000 1.117 157 R CA 0.859 56.958 56.100 -0.001 0.000 0.981 157 R CB -0.294 30.013 30.300 0.011 0.000 0.870 157 R HN 0.360 nan 8.270 nan 0.000 0.451 158 A N 0.194 122.773 122.820 -0.403 0.000 2.070 158 A HA -0.121 4.201 4.320 0.002 0.000 0.220 158 A C 0.229 177.409 177.584 -0.674 0.000 1.159 158 A CA 0.813 52.435 52.037 -0.691 0.000 0.656 158 A CB -0.196 18.141 19.000 -1.105 0.000 0.800 158 A HN 0.200 nan 8.150 nan 0.000 0.453 159 Y N 0.574 120.780 120.300 -0.156 0.000 2.504 159 Y HA 0.468 5.019 4.550 0.002 0.000 0.339 159 Y C 0.038 175.931 175.900 -0.011 0.000 0.974 159 Y CA -1.029 57.028 58.100 -0.071 0.000 1.232 159 Y CB 0.626 39.053 38.460 -0.055 0.000 1.108 159 Y HN -0.063 nan 8.280 nan 0.000 0.509 160 K N 1.974 122.423 120.400 0.081 0.000 2.322 160 K HA 0.197 4.519 4.320 0.002 0.000 0.283 160 K C 0.497 177.165 176.600 0.113 0.000 1.042 160 K CA -0.318 56.023 56.287 0.088 0.000 0.958 160 K CB 0.399 32.917 32.500 0.029 0.000 0.984 160 K HN 0.665 nan 8.250 nan 0.000 0.473 161 T N -0.068 114.575 114.554 0.149 0.000 2.788 161 T HA 0.044 4.396 4.350 0.002 0.000 0.287 161 T C 1.042 175.816 174.700 0.123 0.000 1.007 161 T CA -0.592 61.605 62.100 0.162 0.000 1.005 161 T CB 0.688 69.730 68.868 0.289 0.000 1.012 161 T HN 0.377 nan 8.240 nan 0.000 0.530 162 Q N -0.117 119.756 119.800 0.121 0.000 2.124 162 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 162 Q C 1.805 177.847 176.000 0.070 0.000 0.977 162 Q CA 1.612 57.470 55.803 0.092 0.000 0.850 162 Q CB -0.749 28.044 28.738 0.091 0.000 0.901 162 Q HN 0.934 nan 8.270 nan 0.000 0.429 163 Y N 1.943 122.240 120.300 -0.005 0.000 2.181 163 Y HA -0.198 4.353 4.550 0.003 0.000 0.288 163 Y C 1.861 177.642 175.900 -0.199 0.000 1.146 163 Y CA 1.818 59.879 58.100 -0.065 0.000 1.164 163 Y CB -0.062 38.358 38.460 -0.067 0.000 0.982 163 Y HN 0.151 nan 8.280 nan 0.000 0.515 164 E N 0.202 120.177 120.200 -0.375 0.000 2.077 164 E HA -0.195 4.157 4.350 0.002 0.000 0.193 164 E C 2.259 178.545 176.600 -0.522 0.000 0.989 164 E CA 1.494 57.469 56.400 -0.708 0.000 0.800 164 E CB -0.301 29.249 29.700 -0.250 0.000 0.746 164 E HN 0.498 nan 8.360 nan 0.000 0.452 165 L N 0.557 121.643 121.223 -0.228 0.000 2.083 165 L HA -0.180 4.161 4.340 0.002 0.000 0.209 165 L C 2.594 179.374 176.870 -0.150 0.000 1.083 165 L CA 0.928 55.688 54.840 -0.133 0.000 0.752 165 L CB -0.500 41.542 42.059 -0.027 0.000 0.899 165 L HN 0.159 nan 8.230 nan 0.000 0.433 166 A N -0.705 122.009 122.820 -0.175 0.000 1.877 166 A HA -0.223 4.098 4.320 0.002 0.000 0.216 166 A C 2.428 179.885 177.584 -0.212 0.000 1.186 166 A CA 1.791 53.735 52.037 -0.154 0.000 0.620 166 A CB -1.145 17.790 19.000 -0.108 0.000 0.822 166 A HN 0.516 nan 8.150 nan 0.000 0.443 167 C N -0.755 118.340 119.300 -0.342 0.000 2.413 167 C HA -0.158 4.303 4.460 0.002 0.000 0.276 167 C C 2.890 177.852 174.990 -0.047 0.000 1.236 167 C CA 1.489 60.417 59.018 -0.150 0.000 1.735 167 C CB -1.318 26.100 27.740 -0.538 0.000 2.031 167 C HN 0.642 nan 8.230 nan 0.000 0.474 168 M N -0.088 119.427 119.600 -0.142 0.000 2.279 168 M HA -0.129 4.352 4.480 0.002 0.000 0.264 168 M C 2.377 178.665 176.300 -0.019 0.000 1.062 168 M CA 1.449 56.748 55.300 -0.002 0.000 1.099 168 M CB -0.498 32.102 32.600 -0.001 0.000 1.394 168 M HN 0.401 nan 8.290 nan 0.000 0.426 169 R N -0.078 120.377 120.500 -0.074 0.000 2.075 169 R HA -0.146 4.196 4.340 0.002 0.000 0.232 169 R C 2.116 178.350 176.300 -0.109 0.000 1.126 169 R CA 1.228 57.285 56.100 -0.072 0.000 0.963 169 R CB -0.303 29.951 30.300 -0.078 0.000 0.858 169 R HN 0.229 nan 8.270 nan 0.000 0.435 170 E N 1.158 121.230 120.200 -0.213 0.000 2.077 170 E HA -0.124 4.227 4.350 0.002 0.000 0.193 170 E C 1.814 178.324 176.600 -0.149 0.000 0.989 170 E CA 1.635 57.816 56.400 -0.364 0.000 0.800 170 E CB -0.173 28.892 29.700 -1.059 0.000 0.746 170 E HN 0.303 nan 8.360 nan 0.000 0.452 171 A N 0.719 123.553 122.820 0.024 0.000 1.933 171 A HA -0.201 4.121 4.320 0.002 0.000 0.218 171 A C 2.186 179.818 177.584 0.081 0.000 1.175 171 A CA 1.634 53.758 52.037 0.146 0.000 0.628 171 A CB -0.731 18.404 19.000 0.226 0.000 0.814 171 A HN 0.311 nan 8.150 nan 0.000 0.444 172 N N -0.438 118.290 118.700 0.048 0.000 2.188 172 N HA -0.156 4.586 4.740 0.002 0.000 0.184 172 N C 1.856 177.378 175.510 0.021 0.000 1.018 172 N CA 1.467 54.542 53.050 0.041 0.000 0.858 172 N CB -0.145 38.356 38.487 0.023 0.000 0.989 172 N HN 0.638 nan 8.380 nan 0.000 0.426 173 K N 0.968 121.360 120.400 -0.013 0.000 2.097 173 K HA -0.062 4.259 4.320 0.002 0.000 0.205 173 K C 2.043 178.632 176.600 -0.017 0.000 1.050 173 K CA 0.803 57.075 56.287 -0.025 0.000 0.938 173 K CB 0.027 32.490 32.500 -0.061 0.000 0.718 173 K HN 0.109 nan 8.250 nan 0.000 0.442 174 I N 0.922 121.484 120.570 -0.012 0.000 2.233 174 I HA -0.197 3.975 4.170 0.002 0.000 0.243 174 I C 2.515 178.586 176.117 -0.076 0.000 1.093 174 I CA 1.048 62.333 61.300 -0.025 0.000 1.380 174 I CB -0.341 37.679 38.000 0.033 0.000 1.067 174 I HN 0.200 nan 8.210 nan 0.000 0.413 175 A N 0.503 123.313 122.820 -0.017 0.000 1.908 175 A HA -0.175 4.146 4.320 0.002 0.000 0.218 175 A C 2.462 180.133 177.584 0.146 0.000 1.181 175 A CA 1.876 53.956 52.037 0.073 0.000 0.627 175 A CB -1.065 18.062 19.000 0.213 0.000 0.818 175 A HN 0.238 nan 8.150 nan 0.000 0.445 176 V N 0.001 119.978 119.914 0.105 0.000 2.332 176 V HA -0.362 3.759 4.120 0.002 0.000 0.248 176 V C 2.664 178.810 176.094 0.085 0.000 1.055 176 V CA 2.403 64.771 62.300 0.113 0.000 1.038 176 V CB -0.931 30.924 31.823 0.053 0.000 0.651 176 V HN 0.679 nan 8.190 nan 0.000 0.450 177 Q N -0.178 119.622 119.800 0.001 0.000 2.135 177 Q HA -0.179 4.163 4.340 0.002 0.000 0.204 177 Q C 2.345 178.289 176.000 -0.093 0.000 0.981 177 Q CA 1.780 57.562 55.803 -0.033 0.000 0.856 177 Q CB -0.546 28.156 28.738 -0.061 0.000 0.902 177 Q HN 0.733 nan 8.270 nan 0.000 0.425 178 G N -0.115 108.529 108.800 -0.259 0.000 2.394 178 G HA2 -0.225 3.736 3.960 0.002 0.000 0.215 178 G HA3 -0.225 3.736 3.960 0.002 0.000 0.215 178 G C 1.111 175.926 174.900 -0.143 0.000 1.165 178 G CA 0.445 45.186 45.100 -0.599 0.000 0.784 178 G HN 0.358 nan 8.290 nan 0.000 0.535 179 H N 0.652 119.792 119.070 0.117 0.000 2.421 179 H HA 0.012 4.569 4.556 0.002 0.000 0.298 179 H C 2.478 177.956 175.328 0.250 0.000 1.087 179 H CA 1.309 57.544 56.048 0.312 0.000 1.330 179 H CB 0.266 30.193 29.762 0.276 0.000 1.388 179 H HN 0.372 nan 8.280 nan 0.000 0.526 180 K N 0.187 120.746 120.400 0.265 0.000 2.062 180 K HA 0.011 4.332 4.320 0.002 0.000 0.205 180 K C 2.436 179.129 176.600 0.155 0.000 1.051 180 K CA 0.782 57.192 56.287 0.205 0.000 0.941 180 K CB 0.090 32.673 32.500 0.139 0.000 0.719 180 K HN 0.097 nan 8.250 nan 0.000 0.440 181 A N 1.622 124.499 122.820 0.096 0.000 1.933 181 A HA -0.095 4.227 4.320 0.002 0.000 0.218 181 A C 2.361 180.002 177.584 0.095 0.000 1.175 181 A CA 1.792 53.866 52.037 0.063 0.000 0.628 181 A CB -0.625 18.375 19.000 0.000 0.000 0.814 181 A HN 0.322 nan 8.150 nan 0.000 0.444 182 A N -0.498 122.415 122.820 0.155 0.000 1.930 182 A HA -0.141 4.180 4.320 0.002 0.000 0.217 182 A C 2.268 179.977 177.584 0.209 0.000 1.175 182 A CA 1.532 53.690 52.037 0.202 0.000 0.627 182 A CB -0.494 18.710 19.000 0.339 0.000 0.815 182 A HN 0.495 nan 8.150 nan 0.000 0.443 183 R N -0.025 120.619 120.500 0.239 0.000 2.070 183 R HA -0.163 4.178 4.340 0.002 0.000 0.233 183 R C 1.381 177.772 176.300 0.152 0.000 1.137 183 R CA 1.980 58.149 56.100 0.115 0.000 0.945 183 R CB -0.547 29.809 30.300 0.093 0.000 0.845 183 R HN 0.456 nan 8.270 nan 0.000 0.430 184 D N 0.499 121.015 120.400 0.193 0.000 2.123 184 D HA -0.161 4.480 4.640 0.002 0.000 0.196 184 D C 1.744 178.118 176.300 0.122 0.000 0.992 184 D CA 1.593 55.715 54.000 0.203 0.000 0.833 184 D CB -0.358 40.514 40.800 0.119 0.000 0.954 184 D HN 0.376 nan 8.370 nan 0.000 0.455 185 A N 0.501 123.351 122.820 0.050 0.000 1.940 185 A HA -0.180 4.141 4.320 0.002 0.000 0.219 185 A C 2.068 179.612 177.584 -0.067 0.000 1.176 185 A CA 1.126 53.155 52.037 -0.013 0.000 0.631 185 A CB -0.932 18.047 19.000 -0.035 0.000 0.814 185 A HN 0.280 nan 8.150 nan 0.000 0.446 186 F N -0.200 119.550 119.950 -0.333 0.000 2.134 186 F HA -0.101 4.428 4.527 0.004 0.000 0.299 186 F C 1.628 177.304 175.800 -0.207 0.000 1.097 186 F CA 1.295 58.999 58.000 -0.494 0.000 1.264 186 F CB -0.518 37.910 39.000 -0.953 0.000 1.001 186 F HN 0.174 nan 8.300 nan 0.000 0.479 187 F N 0.872 120.676 119.950 -0.243 0.000 2.451 187 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 187 F C 2.167 177.873 175.800 -0.157 0.000 1.101 187 F CA 1.032 58.857 58.000 -0.292 0.000 1.436 187 F CB -0.909 37.966 39.000 -0.209 0.000 1.074 187 F HN 0.158 nan 8.300 nan 0.000 0.553 188 Q N -0.505 119.292 119.800 -0.006 0.000 2.360 188 Q HA 0.218 4.559 4.340 0.002 0.000 0.202 188 Q C 1.615 177.528 176.000 -0.144 0.000 0.915 188 Q CA 0.496 56.277 55.803 -0.035 0.000 0.943 188 Q CB 0.233 28.959 28.738 -0.021 0.000 1.064 188 Q HN 0.424 nan 8.270 nan 0.000 0.511 189 G N 1.547 110.140 108.800 -0.345 0.000 2.143 189 G HA2 -0.226 3.735 3.960 0.002 0.000 0.248 189 G HA3 -0.226 3.735 3.960 0.002 0.000 0.248 189 G C 0.028 174.749 174.900 -0.299 0.000 0.991 189 G CA -0.089 44.551 45.100 -0.766 0.000 0.689 189 G HN 0.032 nan 8.290 nan 0.000 0.522 190 K N 0.880 121.214 120.400 -0.110 0.000 2.187 190 K HA 0.478 4.799 4.320 0.002 0.000 0.247 190 K C 1.311 177.981 176.600 0.116 0.000 1.019 190 K CA 0.405 56.697 56.287 0.010 0.000 0.893 190 K CB 0.653 33.141 32.500 -0.021 0.000 1.025 190 K HN 0.678 nan 8.250 nan 0.000 0.500 191 S N -0.371 115.390 115.700 0.102 0.000 2.645 191 S HA 0.121 4.592 4.470 0.002 0.000 0.266 191 S C 1.065 175.721 174.600 0.092 0.000 1.258 191 S CA -0.493 57.779 58.200 0.120 0.000 0.990 191 S CB 0.877 64.160 63.200 0.139 0.000 0.967 191 S HN 0.487 nan 8.310 nan 0.000 0.556 192 E N -0.059 120.218 120.200 0.129 0.000 2.058 192 E HA -0.155 4.196 4.350 0.002 0.000 0.194 192 E C 1.542 178.160 176.600 0.030 0.000 0.997 192 E CA 1.478 57.964 56.400 0.144 0.000 0.801 192 E CB -0.344 29.540 29.700 0.306 0.000 0.746 192 E HN 0.722 nan 8.360 nan 0.000 0.450 193 F N 2.236 122.165 119.950 -0.035 0.000 2.095 193 F HA -0.209 4.319 4.527 0.000 0.000 0.298 193 F C 2.008 177.711 175.800 -0.161 0.000 1.104 193 F CA 1.786 59.706 58.000 -0.133 0.000 1.232 193 F CB -0.066 38.916 39.000 -0.030 0.000 0.987 193 F HN -0.063 nan 8.300 nan 0.000 0.475 194 E N 0.304 120.472 120.200 -0.054 0.000 2.110 194 E HA -0.216 4.135 4.350 0.002 0.000 0.193 194 E C 2.343 178.826 176.600 -0.195 0.000 0.988 194 E CA 1.688 58.014 56.400 -0.124 0.000 0.804 194 E CB -0.339 29.372 29.700 0.018 0.000 0.745 194 E HN 0.502 nan 8.360 nan 0.000 0.458 195 I N 1.098 121.568 120.570 -0.166 0.000 2.226 195 I HA -0.292 3.879 4.170 0.002 0.000 0.245 195 I C 2.733 178.735 176.117 -0.192 0.000 1.100 195 I CA 1.113 62.325 61.300 -0.147 0.000 1.374 195 I CB -0.158 37.750 38.000 -0.153 0.000 1.057 195 I HN 0.073 nan 8.210 nan 0.000 0.413 196 Q N 0.823 120.385 119.800 -0.397 0.000 2.096 196 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 196 Q C 2.179 177.942 176.000 -0.396 0.000 0.982 196 Q CA 1.719 57.193 55.803 -0.547 0.000 0.850 196 Q CB -0.150 27.862 28.738 -1.210 0.000 0.901 196 Q HN 0.369 nan 8.270 nan 0.000 0.422 197 Q N -0.105 119.402 119.800 -0.488 0.000 2.084 197 Q HA -0.085 4.257 4.340 0.002 0.000 0.202 197 Q C 2.077 177.981 176.000 -0.160 0.000 0.978 197 Q CA 1.699 57.295 55.803 -0.345 0.000 0.844 197 Q CB -0.846 27.664 28.738 -0.380 0.000 0.898 197 Q HN 0.532 nan 8.270 nan 0.000 0.426 198 A N 0.038 122.784 122.820 -0.123 0.000 1.902 198 A HA -0.219 4.102 4.320 0.002 0.000 0.217 198 A C 2.051 179.619 177.584 -0.026 0.000 1.181 198 A CA 1.460 53.464 52.037 -0.056 0.000 0.623 198 A CB -0.962 18.017 19.000 -0.035 0.000 0.818 198 A HN 0.410 nan 8.150 nan 0.000 0.443 199 Y N 0.609 120.833 120.300 -0.127 0.000 2.128 199 Y HA -0.207 4.344 4.550 0.002 0.000 0.284 199 Y C 2.011 177.848 175.900 -0.105 0.000 1.154 199 Y CA 2.000 60.029 58.100 -0.118 0.000 1.149 199 Y CB -0.291 38.071 38.460 -0.164 0.000 0.976 199 Y HN 0.225 nan 8.280 nan 0.000 0.505 200 L N -0.800 120.478 121.223 0.091 0.000 2.046 200 L HA -0.216 4.126 4.340 0.002 0.000 0.208 200 L C 2.415 179.278 176.870 -0.011 0.000 1.077 200 L CA 1.208 56.081 54.840 0.056 0.000 0.747 200 L CB -0.747 41.331 42.059 0.032 0.000 0.896 200 L HN 0.342 nan 8.230 nan 0.000 0.432 201 L N 0.304 121.505 121.223 -0.038 0.000 2.027 201 L HA -0.120 4.221 4.340 0.002 0.000 0.206 201 L C 2.627 179.468 176.870 -0.049 0.000 1.074 201 L CA 2.027 56.849 54.840 -0.031 0.000 0.745 201 L CB -0.688 41.351 42.059 -0.033 0.000 0.898 201 L HN 0.123 nan 8.230 nan 0.000 0.433 202 A N -1.304 121.457 122.820 -0.099 0.000 1.972 202 A HA -0.183 4.139 4.320 0.002 0.000 0.219 202 A C 2.176 179.677 177.584 -0.139 0.000 1.169 202 A CA 2.065 54.031 52.037 -0.118 0.000 0.635 202 A CB -1.197 17.710 19.000 -0.155 0.000 0.810 202 A HN 0.628 nan 8.150 nan 0.000 0.446 203 T N -3.957 110.476 114.554 -0.203 0.000 3.086 203 T HA 0.212 4.564 4.350 0.002 0.000 0.250 203 T C 0.547 175.322 174.700 0.126 0.000 1.074 203 T CA 0.555 62.566 62.100 -0.148 0.000 0.988 203 T CB -0.218 68.395 68.868 -0.425 0.000 0.988 203 T HN 0.548 nan 8.240 nan 0.000 0.530 204 Q N 0.417 120.266 119.800 0.082 0.000 2.457 204 Q HA -0.193 4.148 4.340 0.002 0.000 0.283 204 Q C -0.986 175.124 176.000 0.184 0.000 1.234 204 Q CA 0.586 56.456 55.803 0.113 0.000 0.877 204 Q CB -1.763 27.031 28.738 0.094 0.000 1.250 204 Q HN 0.736 nan 8.270 nan 0.000 0.481 205 H N -0.900 118.174 119.070 0.007 0.000 2.472 205 H HA 0.465 5.022 4.556 0.002 0.000 0.338 205 H C -0.159 175.187 175.328 0.031 0.000 1.133 205 H CA -0.373 55.695 56.048 0.033 0.000 1.216 205 H CB 1.583 31.377 29.762 0.054 0.000 1.497 205 H HN 0.018 nan 8.280 nan 0.000 0.500 206 S N 1.204 116.955 115.700 0.085 0.000 2.610 206 S HA 0.008 4.480 4.470 0.002 0.000 0.273 206 S C 1.541 176.196 174.600 0.090 0.000 1.274 206 S CA -0.700 57.540 58.200 0.067 0.000 1.023 206 S CB 1.202 64.424 63.200 0.036 0.000 0.962 206 S HN 0.848 nan 8.310 nan 0.000 0.523 207 E N 2.413 122.659 120.200 0.077 0.000 2.086 207 E HA -0.288 4.063 4.350 0.002 0.000 0.200 207 E C 1.046 177.687 176.600 0.068 0.000 1.012 207 E CA 1.833 58.279 56.400 0.077 0.000 0.812 207 E CB -0.218 29.533 29.700 0.086 0.000 0.743 207 E HN 0.688 nan 8.360 nan 0.000 0.453 208 N N 0.088 118.824 118.700 0.059 0.000 2.550 208 N HA -0.085 4.657 4.740 0.002 0.000 0.186 208 N C 0.686 176.219 175.510 0.037 0.000 1.110 208 N CA 0.569 53.646 53.050 0.046 0.000 0.912 208 N CB 0.210 38.727 38.487 0.050 0.000 0.968 208 N HN 0.195 nan 8.380 nan 0.000 0.448 209 D N 0.208 120.636 120.400 0.047 0.000 2.305 209 D HA -0.015 4.626 4.640 0.002 0.000 0.206 209 D C 0.222 176.614 176.300 0.154 0.000 0.974 209 D CA 0.365 54.380 54.000 0.026 0.000 0.871 209 D CB -0.015 40.703 40.800 -0.136 0.000 0.947 209 D HN 0.417 nan 8.370 nan 0.000 0.516 210 N N 1.812 120.620 118.700 0.180 0.000 2.467 210 N HA 0.074 4.816 4.740 0.002 0.000 0.262 210 N C -1.992 173.529 175.510 0.020 0.000 1.234 210 N CA -1.050 52.078 53.050 0.131 0.000 0.952 210 N CB 0.736 39.189 38.487 -0.058 0.000 1.158 210 N HN -0.147 nan 8.380 nan 0.000 0.463 211 P HA -0.043 nan 4.420 nan 0.000 0.226 211 P C -0.707 176.682 177.300 0.148 0.000 1.153 211 P CA 1.423 64.576 63.100 0.087 0.000 0.777 211 P CB -0.090 31.744 31.700 0.223 0.000 0.794 212 Y N -4.884 115.396 120.300 -0.033 0.000 2.750 212 Y HA 0.669 5.221 4.550 0.003 0.000 0.335 212 Y C 0.038 175.908 175.900 -0.050 0.000 1.252 212 Y CA -2.112 55.942 58.100 -0.077 0.000 1.064 212 Y CB -0.002 38.382 38.460 -0.127 0.000 1.321 212 Y HN -0.185 nan 8.280 nan 0.000 0.451 213 G N 1.893 110.731 108.800 0.064 0.000 2.335 213 G HA2 0.198 4.159 3.960 0.002 0.000 0.268 213 G HA3 0.198 4.159 3.960 0.002 0.000 0.268 213 G C -0.566 174.331 174.900 -0.005 0.000 1.228 213 G CA -0.627 44.465 45.100 -0.013 0.000 0.968 213 G HN 0.706 nan 8.290 nan 0.000 0.459 214 N N 0.871 119.520 118.700 -0.084 0.000 2.395 214 N HA 0.065 4.807 4.740 0.002 0.000 0.246 214 N C -0.183 175.405 175.510 0.131 0.000 1.246 214 N CA 0.203 53.210 53.050 -0.072 0.000 0.879 214 N CB 1.001 39.389 38.487 -0.165 0.000 1.098 214 N HN 0.341 nan 8.380 nan 0.000 0.444 215 I N 2.360 123.016 120.570 0.143 0.000 2.354 215 I HA 0.182 4.353 4.170 0.002 0.000 0.286 215 I C -0.646 175.628 176.117 0.262 0.000 1.007 215 I CA -0.608 60.825 61.300 0.221 0.000 1.167 215 I CB 1.432 39.553 38.000 0.201 0.000 1.320 215 I HN 0.181 nan 8.210 nan 0.000 0.458 216 V N 6.431 126.614 119.914 0.448 0.000 2.289 216 V HA 0.553 4.674 4.120 0.002 0.000 0.272 216 V C 0.289 176.725 176.094 0.570 0.000 1.026 216 V CA -0.416 62.148 62.300 0.440 0.000 0.807 216 V CB 1.097 33.094 31.823 0.290 0.000 1.044 216 V HN 0.776 nan 8.190 nan 0.000 0.443 217 A N 5.133 128.223 122.820 0.450 0.000 2.325 217 A HA 0.955 5.277 4.320 0.002 0.000 0.333 217 A C -1.208 176.543 177.584 0.278 0.000 1.155 217 A CA -0.534 51.678 52.037 0.291 0.000 0.814 217 A CB 1.494 20.541 19.000 0.079 0.000 1.206 217 A HN 0.557 nan 8.150 nan 0.000 0.482 218 L N 2.363 123.664 121.223 0.130 0.000 2.381 218 L HA 0.469 4.810 4.340 0.002 0.000 0.268 218 L C 0.558 177.423 176.870 -0.008 0.000 0.997 218 L CA 0.114 55.018 54.840 0.106 0.000 0.818 218 L CB 1.141 43.235 42.059 0.058 0.000 1.310 218 L HN 0.985 nan 8.230 nan 0.000 0.416 219 N N 2.074 120.772 118.700 -0.003 0.000 1.127 219 N HA -0.340 4.401 4.740 0.002 0.000 0.124 219 N C 1.027 176.486 175.510 -0.085 0.000 0.690 219 N CA 1.747 54.739 53.050 -0.097 0.000 0.874 219 N CB -0.461 37.924 38.487 -0.170 0.000 1.192 219 N HN 0.664 nan 8.380 nan 0.000 0.573 220 E N 1.051 121.185 120.200 -0.110 0.000 2.273 220 E HA -0.089 4.263 4.350 0.002 0.000 0.198 220 E C 1.339 177.886 176.600 -0.088 0.000 1.002 220 E CA 1.197 57.555 56.400 -0.070 0.000 0.828 220 E CB -0.306 29.352 29.700 -0.069 0.000 0.747 220 E HN 0.344 nan 8.360 nan 0.000 0.491 221 N N -0.375 118.221 118.700 -0.174 0.000 2.309 221 N HA -0.112 4.629 4.740 0.002 0.000 0.182 221 N C 1.198 176.552 175.510 -0.260 0.000 1.018 221 N CA 0.831 53.654 53.050 -0.380 0.000 0.876 221 N CB -0.437 37.616 38.487 -0.723 0.000 0.972 221 N HN 0.257 nan 8.380 nan 0.000 0.434 222 C N 0.651 119.907 119.300 -0.074 0.000 2.409 222 C HA 0.006 4.467 4.460 0.002 0.000 0.288 222 C C 2.372 177.425 174.990 0.104 0.000 1.395 222 C CA 0.459 59.513 59.018 0.060 0.000 1.792 222 C CB -1.463 26.375 27.740 0.163 0.000 1.847 222 C HN 0.424 nan 8.230 nan 0.000 0.534 223 A N -0.548 122.305 122.820 0.056 0.000 2.275 223 A HA 0.338 4.659 4.320 0.002 0.000 0.212 223 A C 0.712 178.255 177.584 -0.068 0.000 1.201 223 A CA 0.246 52.320 52.037 0.061 0.000 0.843 223 A CB -0.208 18.860 19.000 0.114 0.000 0.873 223 A HN 0.602 nan 8.150 nan 0.000 0.492 224 I N 1.264 121.787 120.570 -0.077 0.000 2.291 224 I HA 0.129 4.301 4.170 0.002 0.000 0.290 224 I C 0.923 177.028 176.117 -0.019 0.000 1.050 224 I CA -0.314 60.961 61.300 -0.041 0.000 1.245 224 I CB 1.232 39.239 38.000 0.011 0.000 1.405 224 I HN 0.217 nan 8.210 nan 0.000 0.478 225 L N 5.194 126.357 121.223 -0.100 0.000 1.989 225 L HA -0.164 4.177 4.340 0.002 0.000 0.211 225 L C 1.270 178.225 176.870 0.142 0.000 1.071 225 L CA 1.443 56.233 54.840 -0.084 0.000 0.749 225 L CB -0.467 41.492 42.059 -0.167 0.000 0.890 225 L HN 0.628 nan 8.230 nan 0.000 0.431 226 H N -1.397 117.666 119.070 -0.011 0.000 2.557 226 H HA 0.070 4.627 4.556 0.002 0.000 0.236 226 H C -0.834 174.534 175.328 0.067 0.000 1.676 226 H CA -0.616 55.439 56.048 0.011 0.000 1.197 226 H CB 0.056 29.810 29.762 -0.013 0.000 1.604 226 H HN 0.107 nan 8.280 nan 0.000 0.509 227 Y N 2.447 122.785 120.300 0.063 0.000 2.486 227 Y HA -0.010 4.541 4.550 0.001 0.000 0.348 227 Y C 1.295 177.181 175.900 -0.024 0.000 1.000 227 Y CA -0.563 57.555 58.100 0.030 0.000 1.253 227 Y CB 0.590 39.077 38.460 0.045 0.000 1.140 227 Y HN 0.302 nan 8.280 nan 0.000 0.526 228 T N 1.288 115.573 114.554 -0.449 0.000 3.033 228 T HA 0.028 4.379 4.350 0.002 0.000 0.248 228 T C 0.901 175.064 174.700 -0.896 0.000 1.040 228 T CA 0.300 62.087 62.100 -0.521 0.000 1.133 228 T CB -0.471 68.224 68.868 -0.290 0.000 0.895 228 T HN 0.675 nan 8.240 nan 0.000 0.465 229 H N 0.300 118.757 119.070 -1.021 0.000 2.745 229 H HA 0.303 4.861 4.556 0.003 0.000 0.373 229 H C -1.152 173.687 175.328 -0.815 0.000 1.226 229 H CA 0.002 55.548 56.048 -0.837 0.000 1.435 229 H CB 0.270 29.788 29.762 -0.407 0.000 1.461 229 H HN 0.184 nan 8.280 nan 0.000 0.616 230 F N 2.009 121.472 119.950 -0.812 0.000 2.500 230 F HA 0.143 4.673 4.527 0.006 0.000 0.349 230 F C -0.042 175.517 175.800 -0.403 0.000 1.127 230 F CA -1.159 56.632 58.000 -0.348 0.000 0.998 230 F CB 0.888 39.856 39.000 -0.054 0.000 1.237 230 F HN 0.377 nan 8.300 nan 0.000 0.439 231 D N 3.133 123.600 120.400 0.111 0.000 2.458 231 D HA 0.080 4.721 4.640 0.002 0.000 0.243 231 D C 1.247 177.634 176.300 0.145 0.000 1.146 231 D CA 0.133 54.226 54.000 0.154 0.000 0.877 231 D CB 1.264 42.185 40.800 0.201 0.000 1.176 231 D HN 0.465 nan 8.370 nan 0.000 0.461 232 R N 1.151 121.698 120.500 0.079 0.000 2.210 232 R HA 0.070 4.411 4.340 0.002 0.000 0.203 232 R C 0.226 176.561 176.300 0.057 0.000 1.010 232 R CA 0.151 56.263 56.100 0.021 0.000 1.008 232 R CB 0.097 30.319 30.300 -0.131 0.000 0.923 232 R HN 0.185 nan 8.270 nan 0.000 0.469 233 V N 2.080 122.032 119.914 0.063 0.000 2.394 233 V HA 0.385 4.506 4.120 0.002 0.000 0.282 233 V C 0.481 176.608 176.094 0.055 0.000 1.031 233 V CA -1.130 61.201 62.300 0.051 0.000 0.881 233 V CB 1.323 33.168 31.823 0.036 0.000 0.982 233 V HN 0.192 nan 8.190 nan 0.000 0.451 234 A N 7.437 130.292 122.820 0.058 0.000 2.445 234 A HA 0.570 4.891 4.320 0.002 0.000 0.242 234 A C -2.178 175.398 177.584 -0.014 0.000 1.075 234 A CA -0.816 51.255 52.037 0.056 0.000 0.777 234 A CB -0.332 18.748 19.000 0.132 0.000 1.013 234 A HN 0.714 nan 8.150 nan 0.000 0.493 235 P HA 0.304 nan 4.420 nan 0.000 0.272 235 P C 0.782 178.005 177.300 -0.128 0.000 1.223 235 P CA 0.376 63.360 63.100 -0.193 0.000 0.784 235 P CB 0.884 32.367 31.700 -0.363 0.000 0.923 236 A N 1.832 124.600 122.820 -0.087 0.000 1.902 236 A HA -0.046 4.275 4.320 0.002 0.000 0.217 236 A C 0.802 178.359 177.584 -0.045 0.000 1.181 236 A CA 1.688 53.699 52.037 -0.045 0.000 0.623 236 A CB -0.897 18.078 19.000 -0.041 0.000 0.818 236 A HN 0.582 nan 8.150 nan 0.000 0.443 237 T N -0.414 114.078 114.554 -0.104 0.000 2.861 237 T HA 0.524 4.876 4.350 0.002 0.000 0.287 237 T C -1.356 173.208 174.700 -0.227 0.000 1.003 237 T CA -0.364 61.670 62.100 -0.110 0.000 0.977 237 T CB 1.150 69.962 68.868 -0.093 0.000 0.996 237 T HN 0.318 nan 8.240 nan 0.000 0.448 238 H N 1.799 120.613 119.070 -0.426 0.000 2.594 238 H HA 0.451 5.010 4.556 0.006 0.000 0.304 238 H C 1.120 176.287 175.328 -0.268 0.000 1.068 238 H CA -0.431 55.310 56.048 -0.511 0.000 1.308 238 H CB 1.001 30.038 29.762 -1.209 0.000 1.409 238 H HN 0.473 nan 8.280 nan 0.000 0.460 239 R N 1.579 122.107 120.500 0.046 0.000 2.107 239 R HA 0.197 4.539 4.340 0.002 0.000 0.195 239 R C -0.028 176.591 176.300 0.532 0.000 1.214 239 R CA 0.499 56.707 56.100 0.179 0.000 1.129 239 R CB 0.331 30.376 30.300 -0.425 0.000 1.045 239 R HN 0.572 nan 8.270 nan 0.000 0.489 240 S N -0.050 115.866 115.700 0.360 0.000 2.599 240 S HA 0.625 5.097 4.470 0.002 0.000 0.294 240 S C -1.119 173.647 174.600 0.278 0.000 1.094 240 S CA -0.764 57.706 58.200 0.450 0.000 0.931 240 S CB 2.319 65.654 63.200 0.225 0.000 1.093 240 S HN 0.131 nan 8.310 nan 0.000 0.488 241 F N 1.395 121.256 119.950 -0.148 0.000 2.557 241 F HA 0.708 5.239 4.527 0.006 0.000 0.316 241 F C -1.792 173.976 175.800 -0.052 0.000 1.141 241 F CA -1.568 56.170 58.000 -0.437 0.000 0.922 241 F CB 1.494 39.504 39.000 -1.651 0.000 1.194 241 F HN 0.791 nan 8.300 nan 0.000 0.443 242 L N 8.604 129.661 121.223 -0.276 0.000 2.404 242 L HA 0.665 5.006 4.340 0.002 0.000 0.272 242 L C -1.813 174.801 176.870 -0.426 0.000 0.980 242 L CA -0.574 54.079 54.840 -0.311 0.000 0.836 242 L CB 1.472 43.541 42.059 0.016 0.000 1.238 242 L HN 0.756 nan 8.230 nan 0.000 0.408 243 I N 4.525 124.785 120.570 -0.518 0.000 2.439 243 I HA 0.389 4.561 4.170 0.002 0.000 0.285 243 I C -1.540 174.589 176.117 0.021 0.000 1.021 243 I CA -0.314 60.831 61.300 -0.258 0.000 1.091 243 I CB 1.465 39.254 38.000 -0.352 0.000 1.242 243 I HN 0.559 nan 8.210 nan 0.000 0.439 244 D N 7.568 128.014 120.400 0.077 0.000 2.460 244 D HA 0.699 5.340 4.640 0.002 0.000 0.232 244 D C -1.072 175.332 176.300 0.173 0.000 1.079 244 D CA -0.030 54.089 54.000 0.199 0.000 0.864 244 D CB 1.604 42.520 40.800 0.194 0.000 1.048 244 D HN 0.669 nan 8.370 nan 0.000 0.523 245 A N 2.113 125.021 122.820 0.147 0.000 2.572 245 A HA 0.845 5.167 4.320 0.002 0.000 0.295 245 A C -0.125 177.531 177.584 0.120 0.000 1.072 245 A CA -0.313 51.588 52.037 -0.226 0.000 0.691 245 A CB 1.795 20.149 19.000 -1.077 0.000 1.291 245 A HN 0.519 nan 8.150 nan 0.000 0.404 246 G N -0.854 107.878 108.800 -0.114 0.000 3.247 246 G HA2 0.982 4.943 3.960 0.002 0.000 0.226 246 G HA3 0.982 4.943 3.960 0.002 0.000 0.226 246 G C -0.424 174.524 174.900 0.080 0.000 1.220 246 G CA 0.015 45.203 45.100 0.146 0.000 0.875 246 G HN 2.191 nan 8.290 nan 0.000 0.606 247 A N -1.051 121.815 122.820 0.076 0.000 2.586 247 A HA 0.720 5.042 4.320 0.002 0.000 0.290 247 A C -1.359 176.354 177.584 0.216 0.000 1.086 247 A CA -0.358 51.671 52.037 -0.013 0.000 0.665 247 A CB 1.499 20.405 19.000 -0.157 0.000 1.279 247 A HN 1.146 nan 8.150 nan 0.000 0.423 248 N N -0.818 118.159 118.700 0.463 0.000 2.292 248 N HA 0.784 5.525 4.740 0.002 0.000 0.303 248 N C -1.570 174.186 175.510 0.410 0.000 1.140 248 N CA -0.360 52.905 53.050 0.359 0.000 0.788 248 N CB 1.581 40.215 38.487 0.245 0.000 1.361 248 N HN 0.807 nan 8.380 nan 0.000 0.489 249 F N 2.476 122.536 119.950 0.183 0.000 2.689 249 F HA 0.396 4.924 4.527 0.002 0.000 0.332 249 F C -0.255 175.658 175.800 0.187 0.000 1.209 249 F CA -0.534 57.559 58.000 0.156 0.000 1.028 249 F CB 0.710 39.780 39.000 0.117 0.000 1.291 249 F HN 0.849 nan 8.300 nan 0.000 0.500 250 N N 3.884 122.269 118.700 -0.526 0.000 2.693 250 N HA -0.253 4.489 4.740 0.002 0.000 0.249 250 N C 0.970 176.507 175.510 0.046 0.000 1.119 250 N CA 0.951 53.844 53.050 -0.261 0.000 0.717 250 N CB -0.854 37.473 38.487 -0.267 0.000 1.071 250 N HN 1.339 nan 8.380 nan 0.000 0.555 251 G N -1.762 107.043 108.800 0.008 0.000 2.194 251 G HA2 -0.327 3.634 3.960 0.002 0.000 0.236 251 G HA3 -0.327 3.634 3.960 0.002 0.000 0.236 251 G C -0.216 174.561 174.900 -0.205 0.000 0.987 251 G CA 0.305 45.352 45.100 -0.089 0.000 0.635 251 G HN 0.407 nan 8.290 nan 0.000 0.520 252 Y N 1.343 121.661 120.300 0.031 0.000 2.334 252 Y HA 0.701 5.253 4.550 0.002 0.000 0.328 252 Y C 0.735 176.692 175.900 0.096 0.000 1.130 252 Y CA -0.201 57.930 58.100 0.052 0.000 1.163 252 Y CB 1.641 40.125 38.460 0.040 0.000 1.207 252 Y HN 0.448 nan 8.280 nan 0.000 0.471 253 A N 1.742 124.668 122.820 0.177 0.000 2.294 253 A HA 0.915 5.237 4.320 0.002 0.000 0.330 253 A C -0.734 176.963 177.584 0.189 0.000 1.133 253 A CA -0.345 51.799 52.037 0.179 0.000 0.836 253 A CB 0.599 19.686 19.000 0.146 0.000 1.190 253 A HN 0.828 nan 8.150 nan 0.000 0.492 254 A N 0.327 123.270 122.820 0.205 0.000 2.356 254 A HA 0.725 5.046 4.320 0.002 0.000 0.323 254 A C -1.198 176.549 177.584 0.272 0.000 1.119 254 A CA -0.347 51.803 52.037 0.188 0.000 0.790 254 A CB 1.342 20.442 19.000 0.166 0.000 1.273 254 A HN 0.804 nan 8.150 nan 0.000 0.452 255 D N 1.351 121.890 120.400 0.232 0.000 2.337 255 D HA 0.435 5.076 4.640 0.002 0.000 0.238 255 D C -1.312 175.099 176.300 0.185 0.000 1.331 255 D CA 0.039 54.203 54.000 0.274 0.000 0.967 255 D CB 0.076 40.955 40.800 0.130 0.000 1.382 255 D HN 0.396 nan 8.370 nan 0.000 0.549 256 I N 1.574 122.288 120.570 0.240 0.000 2.530 256 I HA 0.510 4.681 4.170 0.002 0.000 0.297 256 I C 0.043 176.239 176.117 0.132 0.000 1.011 256 I CA -0.608 60.739 61.300 0.079 0.000 1.107 256 I CB 2.424 40.344 38.000 -0.132 0.000 1.285 256 I HN 0.105 nan 8.210 nan 0.000 0.436 257 T N 4.952 119.520 114.554 0.024 0.000 2.893 257 T HA 0.623 4.974 4.350 0.002 0.000 0.293 257 T C -0.621 174.051 174.700 -0.046 0.000 1.027 257 T CA -0.889 61.255 62.100 0.073 0.000 0.988 257 T CB 1.880 70.792 68.868 0.074 0.000 1.043 257 T HN 0.356 nan 8.240 nan 0.000 0.461 258 R N 1.273 121.743 120.500 -0.051 0.000 2.584 258 R HA 0.591 4.933 4.340 0.002 0.000 0.276 258 R C -1.259 174.830 176.300 -0.352 0.000 1.046 258 R CA -0.647 55.309 56.100 -0.239 0.000 0.906 258 R CB 2.173 32.339 30.300 -0.224 0.000 1.215 258 R HN 0.670 nan 8.270 nan 0.000 0.449 259 T N 3.105 117.399 114.554 -0.435 0.000 2.829 259 T HA 0.689 5.041 4.350 0.002 0.000 0.280 259 T C -0.965 173.525 174.700 -0.350 0.000 0.999 259 T CA -0.403 61.537 62.100 -0.268 0.000 0.983 259 T CB 0.874 69.689 68.868 -0.089 0.000 0.968 259 T HN 0.275 nan 8.240 nan 0.000 0.446 260 Y N 0.522 120.843 120.300 0.034 0.000 2.605 260 Y HA 0.564 5.117 4.550 0.006 0.000 0.343 260 Y C -0.078 176.072 175.900 0.417 0.000 1.036 260 Y CA -1.495 56.718 58.100 0.188 0.000 1.065 260 Y CB 1.478 40.065 38.460 0.212 0.000 1.288 260 Y HN 0.578 nan 8.280 nan 0.000 0.481 261 D N 0.016 120.839 120.400 0.706 0.000 2.192 261 D HA 0.204 4.846 4.640 0.002 0.000 0.246 261 D C 0.211 177.063 176.300 0.919 0.000 1.042 261 D CA -0.428 54.055 54.000 0.805 0.000 0.847 261 D CB 0.915 42.047 40.800 0.553 0.000 1.186 261 D HN 0.392 nan 8.370 nan 0.000 0.461 262 F N 2.159 122.587 119.950 0.797 0.000 2.134 262 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 262 F C 2.254 178.358 175.800 0.507 0.000 1.097 262 F CA 2.147 60.503 58.000 0.593 0.000 1.264 262 F CB -0.291 38.916 39.000 0.345 0.000 1.001 262 F HN 0.555 nan 8.300 nan 0.000 0.479 263 T N -3.422 111.364 114.554 0.386 0.000 2.976 263 T HA 0.287 4.638 4.350 0.002 0.000 0.257 263 T C 1.837 176.622 174.700 0.141 0.000 1.051 263 T CA 0.751 62.952 62.100 0.169 0.000 1.141 263 T CB -0.348 68.664 68.868 0.240 0.000 0.881 263 T HN 0.635 nan 8.240 nan 0.000 0.461 264 G N 1.032 109.974 108.800 0.237 0.000 2.157 264 G HA2 -0.162 3.800 3.960 0.002 0.000 0.239 264 G HA3 -0.162 3.800 3.960 0.002 0.000 0.239 264 G C -0.292 174.683 174.900 0.125 0.000 0.982 264 G CA 0.094 45.297 45.100 0.172 0.000 0.650 264 G HN 0.718 nan 8.290 nan 0.000 0.527 265 E N -0.987 119.300 120.200 0.146 0.000 2.331 265 E HA 0.621 4.972 4.350 0.002 0.000 0.275 265 E C 0.240 176.923 176.600 0.137 0.000 0.895 265 E CA -0.281 56.188 56.400 0.115 0.000 0.753 265 E CB 2.307 32.063 29.700 0.093 0.000 1.216 265 E HN 1.564 nan 8.360 nan 0.000 0.434 266 G N 1.456 110.321 108.800 0.108 0.000 2.423 266 G HA2 -0.153 3.809 3.960 0.002 0.000 0.684 266 G HA3 -0.153 3.809 3.960 0.002 0.000 0.684 266 G C 0.258 175.213 174.900 0.092 0.000 1.309 266 G CA -0.693 44.472 45.100 0.109 0.000 0.950 266 G HN 0.424 nan 8.290 nan 0.000 0.587 267 E N -0.659 119.595 120.200 0.090 0.000 2.013 267 E HA -0.139 4.212 4.350 0.002 0.000 0.202 267 E C 2.228 178.863 176.600 0.058 0.000 1.018 267 E CA 2.048 58.522 56.400 0.123 0.000 0.834 267 E CB -0.367 29.404 29.700 0.118 0.000 0.770 267 E HN 0.566 nan 8.360 nan 0.000 0.459 268 F N 1.415 121.189 119.950 -0.293 0.000 2.087 268 F HA -0.296 4.231 4.527 0.001 0.000 0.299 268 F C 2.288 177.978 175.800 -0.184 0.000 1.100 268 F CA 1.944 59.695 58.000 -0.414 0.000 1.226 268 F CB -0.649 37.693 39.000 -1.096 0.000 0.983 268 F HN 0.036 nan 8.300 nan 0.000 0.479 269 A N -0.413 122.349 122.820 -0.096 0.000 1.978 269 A HA -0.222 4.100 4.320 0.002 0.000 0.220 269 A C 2.140 179.663 177.584 -0.101 0.000 1.170 269 A CA 1.957 53.950 52.037 -0.075 0.000 0.636 269 A CB -0.827 18.229 19.000 0.094 0.000 0.810 269 A HN 0.607 nan 8.150 nan 0.000 0.448 270 E N -0.995 119.193 120.200 -0.021 0.000 2.072 270 E HA -0.113 4.238 4.350 0.002 0.000 0.190 270 E C 1.921 178.528 176.600 0.010 0.000 0.982 270 E CA 0.881 57.329 56.400 0.080 0.000 0.803 270 E CB -0.210 29.637 29.700 0.244 0.000 0.755 270 E HN 0.470 nan 8.360 nan 0.000 0.453 271 L N 0.903 121.980 121.223 -0.243 0.000 2.012 271 L HA -0.185 4.156 4.340 0.002 0.000 0.210 271 L C 2.202 178.788 176.870 -0.474 0.000 1.073 271 L CA 1.448 55.878 54.840 -0.682 0.000 0.748 271 L CB -0.464 41.175 42.059 -0.700 0.000 0.891 271 L HN -0.038 nan 8.230 nan 0.000 0.431 272 V N 0.010 119.621 119.914 -0.505 0.000 2.255 272 V HA -0.338 3.784 4.120 0.002 0.000 0.247 272 V C 2.790 178.733 176.094 -0.250 0.000 1.051 272 V CA 1.813 63.858 62.300 -0.425 0.000 1.018 272 V CB -1.403 30.141 31.823 -0.464 0.000 0.641 272 V HN 0.619 nan 8.190 nan 0.000 0.445 273 A N -0.639 122.076 122.820 -0.175 0.000 1.986 273 A HA -0.262 4.060 4.320 0.002 0.000 0.220 273 A C 2.355 179.872 177.584 -0.112 0.000 1.171 273 A CA 2.659 54.632 52.037 -0.107 0.000 0.640 273 A CB -0.882 18.087 19.000 -0.052 0.000 0.811 273 A HN 0.552 nan 8.150 nan 0.000 0.451 274 T N -0.257 114.232 114.554 -0.108 0.000 2.732 274 T HA -0.089 4.263 4.350 0.002 0.000 0.261 274 T C 1.997 176.597 174.700 -0.166 0.000 1.040 274 T CA 1.471 63.500 62.100 -0.119 0.000 1.145 274 T CB -0.249 68.629 68.868 0.016 0.000 0.866 274 T HN 0.291 nan 8.240 nan 0.000 0.427 275 M N 1.435 120.952 119.600 -0.139 0.000 2.108 275 M HA -0.138 4.344 4.480 0.002 0.000 0.257 275 M C 2.213 178.444 176.300 -0.114 0.000 1.071 275 M CA 1.592 56.826 55.300 -0.111 0.000 1.093 275 M CB -1.019 31.459 32.600 -0.205 0.000 1.345 275 M HN 0.250 nan 8.290 nan 0.000 0.403 276 K N 0.225 120.540 120.400 -0.142 0.000 2.032 276 K HA -0.217 4.105 4.320 0.002 0.000 0.209 276 K C 1.976 178.507 176.600 -0.115 0.000 1.048 276 K CA 1.662 57.874 56.287 -0.125 0.000 0.927 276 K CB -0.081 32.347 32.500 -0.121 0.000 0.712 276 K HN 0.423 nan 8.250 nan 0.000 0.441 277 Q N -0.623 119.087 119.800 -0.150 0.000 2.061 277 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 277 Q C 2.240 178.144 176.000 -0.160 0.000 0.984 277 Q CA 1.546 57.245 55.803 -0.174 0.000 0.846 277 Q CB -0.199 28.392 28.738 -0.245 0.000 0.902 277 Q HN 0.500 nan 8.270 nan 0.000 0.421 278 H N 0.220 119.217 119.070 -0.121 0.000 2.353 278 H HA -0.115 4.442 4.556 0.002 0.000 0.300 278 H C 2.126 177.365 175.328 -0.148 0.000 1.090 278 H CA 1.240 57.203 56.048 -0.142 0.000 1.327 278 H CB -0.030 29.621 29.762 -0.184 0.000 1.383 278 H HN 0.292 nan 8.280 nan 0.000 0.508 279 Q N 0.968 120.755 119.800 -0.022 0.000 2.050 279 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 279 Q C 2.472 178.435 176.000 -0.061 0.000 0.980 279 Q CA 1.082 56.846 55.803 -0.066 0.000 0.840 279 Q CB -0.179 28.510 28.738 -0.082 0.000 0.898 279 Q HN 0.477 nan 8.270 nan 0.000 0.424 280 I N 0.547 121.080 120.570 -0.062 0.000 2.315 280 I HA -0.229 3.942 4.170 0.002 0.000 0.248 280 I C 2.376 178.461 176.117 -0.053 0.000 1.117 280 I CA 0.950 62.216 61.300 -0.057 0.000 1.404 280 I CB -0.502 37.463 38.000 -0.059 0.000 1.071 280 I HN 0.129 nan 8.210 nan 0.000 0.419 281 A N 0.781 123.571 122.820 -0.050 0.000 2.015 281 A HA -0.099 4.222 4.320 0.002 0.000 0.219 281 A C 2.279 179.832 177.584 -0.051 0.000 1.163 281 A CA 1.200 53.210 52.037 -0.044 0.000 0.646 281 A CB -0.548 18.435 19.000 -0.029 0.000 0.806 281 A HN 0.384 nan 8.150 nan 0.000 0.448 282 L N -1.236 119.952 121.223 -0.059 0.000 2.095 282 L HA -0.103 4.238 4.340 0.002 0.000 0.204 282 L C 2.780 179.603 176.870 -0.078 0.000 1.080 282 L CA 1.147 55.940 54.840 -0.078 0.000 0.759 282 L CB -0.424 41.579 42.059 -0.094 0.000 0.914 282 L HN 0.466 nan 8.230 nan 0.000 0.439 283 M N 0.543 120.102 119.600 -0.067 0.000 2.108 283 M HA -0.253 4.229 4.480 0.002 0.000 0.261 283 M C 1.640 177.901 176.300 -0.066 0.000 1.066 283 M CA 1.989 57.250 55.300 -0.065 0.000 1.107 283 M CB -0.976 31.595 32.600 -0.050 0.000 1.356 283 M HN 0.308 nan 8.290 nan 0.000 0.406 284 N N -0.172 118.495 118.700 -0.056 0.000 2.443 284 N HA -0.166 4.575 4.740 0.002 0.000 0.184 284 N C 1.180 176.657 175.510 -0.055 0.000 1.037 284 N CA 0.856 53.877 53.050 -0.048 0.000 0.896 284 N CB 0.005 38.467 38.487 -0.042 0.000 0.959 284 N HN 0.585 nan 8.380 nan 0.000 0.442 285 Q N 0.167 119.925 119.800 -0.070 0.000 2.403 285 Q HA 0.134 4.476 4.340 0.002 0.000 0.203 285 Q C -0.233 175.709 176.000 -0.096 0.000 0.932 285 Q CA 0.063 55.820 55.803 -0.075 0.000 0.945 285 Q CB 0.419 29.109 28.738 -0.080 0.000 1.045 285 Q HN 0.377 nan 8.270 nan 0.000 0.511 286 L N 1.052 122.205 121.223 -0.117 0.000 2.380 286 L HA 0.409 4.751 4.340 0.002 0.000 0.273 286 L C -0.145 176.661 176.870 -0.106 0.000 1.138 286 L CA -0.485 54.253 54.840 -0.169 0.000 0.832 286 L CB 0.799 42.729 42.059 -0.216 0.000 1.124 286 L HN 0.015 nan 8.230 nan 0.000 0.454 287 A N 4.693 127.453 122.820 -0.099 0.000 2.590 287 A HA 0.617 4.939 4.320 0.002 0.000 0.296 287 A C -2.866 174.709 177.584 -0.016 0.000 1.050 287 A CA -1.139 50.875 52.037 -0.038 0.000 0.697 287 A CB 1.220 20.205 19.000 -0.026 0.000 1.277 287 A HN 0.391 nan 8.150 nan 0.000 0.411 288 P HA 0.356 nan 4.420 nan 0.000 0.265 288 P C 1.193 178.517 177.300 0.041 0.000 1.193 288 P CA 2.270 65.403 63.100 0.054 0.000 0.765 288 P CB 0.770 32.514 31.700 0.072 0.000 0.823 289 G N 1.563 110.395 108.800 0.053 0.000 2.268 289 G HA2 -0.271 3.690 3.960 0.002 0.000 0.240 289 G HA3 -0.271 3.690 3.960 0.002 0.000 0.240 289 G C 0.363 175.279 174.900 0.028 0.000 1.010 289 G CA 0.194 45.319 45.100 0.043 0.000 0.618 289 G HN 0.664 nan 8.290 nan 0.000 0.516 290 K N 1.076 121.481 120.400 0.009 0.000 2.382 290 K HA 0.550 4.871 4.320 0.002 0.000 0.275 290 K C 0.540 177.148 176.600 0.013 0.000 1.009 290 K CA -0.216 56.066 56.287 -0.008 0.000 0.970 290 K CB 0.172 32.644 32.500 -0.046 0.000 0.934 290 K HN 0.259 nan 8.250 nan 0.000 0.479 291 L N 5.879 127.113 121.223 0.018 0.000 2.290 291 L HA 0.178 4.519 4.340 0.002 0.000 0.284 291 L C 0.816 177.722 176.870 0.060 0.000 1.078 291 L CA -0.445 54.427 54.840 0.054 0.000 0.815 291 L CB 0.585 42.668 42.059 0.041 0.000 1.162 291 L HN 0.785 nan 8.230 nan 0.000 0.435 292 Y N 3.459 123.753 120.300 -0.010 0.000 2.241 292 Y HA -0.242 4.310 4.550 0.002 0.000 0.286 292 Y C 1.928 177.850 175.900 0.036 0.000 1.166 292 Y CA 1.795 59.887 58.100 -0.014 0.000 1.203 292 Y CB -0.091 38.378 38.460 0.014 0.000 0.977 292 Y HN 0.725 nan 8.280 nan 0.000 0.529 293 G N -0.127 108.663 108.800 -0.017 0.000 2.469 293 G HA2 -0.305 3.657 3.960 0.002 0.000 0.219 293 G HA3 -0.305 3.657 3.960 0.002 0.000 0.219 293 G C 1.494 176.350 174.900 -0.073 0.000 1.150 293 G CA 1.135 46.203 45.100 -0.053 0.000 0.763 293 G HN 0.552 nan 8.290 nan 0.000 0.561 294 E N 0.014 120.174 120.200 -0.067 0.000 2.051 294 E HA -0.051 4.300 4.350 0.002 0.000 0.192 294 E C 2.598 179.131 176.600 -0.111 0.000 0.991 294 E CA 0.603 56.962 56.400 -0.068 0.000 0.799 294 E CB -0.223 29.446 29.700 -0.053 0.000 0.748 294 E HN 0.389 nan 8.360 nan 0.000 0.449 295 L N 0.260 121.384 121.223 -0.164 0.000 2.042 295 L HA -0.243 4.098 4.340 0.002 0.000 0.210 295 L C 2.656 179.399 176.870 -0.212 0.000 1.076 295 L CA 1.523 56.247 54.840 -0.193 0.000 0.749 295 L CB -0.496 41.433 42.059 -0.217 0.000 0.893 295 L HN 0.243 nan 8.230 nan 0.000 0.432 296 H N -0.179 118.644 119.070 -0.411 0.000 2.293 296 H HA -0.199 4.358 4.556 0.002 0.000 0.300 296 H C 2.026 177.327 175.328 -0.045 0.000 1.082 296 H CA 1.734 57.617 56.048 -0.276 0.000 1.308 296 H CB -0.102 29.439 29.762 -0.370 0.000 1.375 296 H HN 0.026 nan 8.280 nan 0.000 0.495 297 L N 0.647 121.813 121.223 -0.096 0.000 2.079 297 L HA -0.137 4.204 4.340 0.002 0.000 0.210 297 L C 1.949 178.749 176.870 -0.116 0.000 1.081 297 L CA 2.203 56.987 54.840 -0.094 0.000 0.752 297 L CB -0.822 41.216 42.059 -0.036 0.000 0.896 297 L HN 0.440 nan 8.230 nan 0.000 0.433 298 D N -2.202 118.119 120.400 -0.132 0.000 2.144 298 D HA -0.224 4.418 4.640 0.002 0.000 0.200 298 D C 2.442 178.616 176.300 -0.209 0.000 0.978 298 D CA 1.222 55.137 54.000 -0.142 0.000 0.833 298 D CB -0.120 40.605 40.800 -0.125 0.000 0.961 298 D HN 0.456 nan 8.370 nan 0.000 0.470 299 C N 0.005 119.143 119.300 -0.270 0.000 2.432 299 C HA -0.134 4.328 4.460 0.002 0.000 0.277 299 C C 2.561 177.253 174.990 -0.497 0.000 1.249 299 C CA 0.824 59.592 59.018 -0.417 0.000 1.725 299 C CB -1.384 26.077 27.740 -0.466 0.000 2.028 299 C HN 0.431 nan 8.230 nan 0.000 0.477 300 H N -0.276 118.579 119.070 -0.358 0.000 2.422 300 H HA -0.135 4.422 4.556 0.003 0.000 0.298 300 H C 2.212 177.390 175.328 -0.249 0.000 1.098 300 H CA 2.236 58.126 56.048 -0.264 0.000 1.315 300 H CB -0.376 29.266 29.762 -0.200 0.000 1.382 300 H HN 0.578 nan 8.280 nan 0.000 0.523 301 Q N 1.217 120.940 119.800 -0.129 0.000 2.020 301 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 301 Q C 2.363 178.224 176.000 -0.232 0.000 0.982 301 Q CA 1.352 57.069 55.803 -0.142 0.000 0.838 301 Q CB 0.061 28.727 28.738 -0.121 0.000 0.899 301 Q HN 0.259 nan 8.270 nan 0.000 0.423 302 R N -0.220 120.063 120.500 -0.361 0.000 2.091 302 R HA -0.090 4.252 4.340 0.002 0.000 0.238 302 R C 2.307 178.198 176.300 -0.682 0.000 1.136 302 R CA 1.501 57.201 56.100 -0.667 0.000 0.959 302 R CB -1.380 28.335 30.300 -0.975 0.000 0.856 302 R HN 0.251 nan 8.270 nan 0.000 0.437 303 V N 1.851 121.442 119.914 -0.538 0.000 2.343 303 V HA -0.228 3.894 4.120 0.002 0.000 0.247 303 V C 2.698 178.621 176.094 -0.284 0.000 1.051 303 V CA 1.933 63.975 62.300 -0.430 0.000 1.036 303 V CB -0.933 30.640 31.823 -0.417 0.000 0.654 303 V HN 0.374 nan 8.190 nan 0.000 0.451 304 A N -1.070 121.621 122.820 -0.214 0.000 1.902 304 A HA -0.238 4.084 4.320 0.002 0.000 0.217 304 A C 2.175 179.680 177.584 -0.131 0.000 1.181 304 A CA 1.514 53.458 52.037 -0.155 0.000 0.623 304 A CB -0.455 18.482 19.000 -0.106 0.000 0.818 304 A HN 0.510 nan 8.150 nan 0.000 0.443 305 Q N -0.565 119.159 119.800 -0.127 0.000 2.291 305 Q HA -0.097 4.245 4.340 0.002 0.000 0.205 305 Q C 1.992 178.005 176.000 0.021 0.000 0.970 305 Q CA 1.808 57.580 55.803 -0.051 0.000 0.876 305 Q CB -0.513 28.211 28.738 -0.023 0.000 0.935 305 Q HN 0.706 nan 8.270 nan 0.000 0.455 306 T N 0.997 115.542 114.554 -0.015 0.000 2.852 306 T HA 0.045 4.396 4.350 0.002 0.000 0.256 306 T C 2.050 176.804 174.700 0.090 0.000 1.038 306 T CA 0.373 62.531 62.100 0.096 0.000 1.141 306 T CB -0.064 68.765 68.868 -0.066 0.000 0.869 306 T HN 0.156 nan 8.240 nan 0.000 0.439 307 L N 0.970 122.135 121.223 -0.097 0.000 2.083 307 L HA -0.091 4.251 4.340 0.002 0.000 0.209 307 L C 2.854 179.684 176.870 -0.066 0.000 1.083 307 L CA 1.002 55.743 54.840 -0.166 0.000 0.752 307 L CB -0.570 41.255 42.059 -0.390 0.000 0.899 307 L HN 0.284 nan 8.230 nan 0.000 0.433 308 S N -0.214 115.454 115.700 -0.053 0.000 2.345 308 S HA -0.180 4.292 4.470 0.002 0.000 0.220 308 S C 1.624 176.216 174.600 -0.014 0.000 1.031 308 S CA 1.478 59.652 58.200 -0.043 0.000 0.996 308 S CB -0.155 63.013 63.200 -0.053 0.000 0.882 308 S HN 0.403 nan 8.310 nan 0.000 0.445 309 D N 0.188 120.597 120.400 0.015 0.000 2.219 309 D HA -0.020 4.621 4.640 0.002 0.000 0.205 309 D C 0.855 177.061 176.300 -0.156 0.000 0.970 309 D CA 0.824 54.787 54.000 -0.062 0.000 0.851 309 D CB -0.287 40.472 40.800 -0.070 0.000 0.943 309 D HN 0.464 nan 8.370 nan 0.000 0.488 310 F N 0.420 120.342 119.950 -0.047 0.000 2.692 310 F HA 0.159 4.687 4.527 0.002 0.000 0.303 310 F C 0.351 176.135 175.800 -0.027 0.000 1.114 310 F CA -0.221 57.761 58.000 -0.029 0.000 1.361 310 F CB -0.771 38.221 39.000 -0.013 0.000 1.063 310 F HN -0.155 nan 8.300 nan 0.000 0.550 311 N N 0.039 118.774 118.700 0.059 0.000 2.708 311 N HA -0.259 4.482 4.740 0.002 0.000 0.249 311 N C 0.995 176.526 175.510 0.036 0.000 1.097 311 N CA 0.407 53.471 53.050 0.023 0.000 0.710 311 N CB -1.367 37.126 38.487 0.010 0.000 1.032 311 N HN 0.367 nan 8.380 nan 0.000 0.551 312 I N -0.691 119.902 120.570 0.038 0.000 2.876 312 I HA -0.013 4.158 4.170 0.002 0.000 0.264 312 I C 0.277 176.348 176.117 -0.076 0.000 1.204 312 I CA 0.732 62.039 61.300 0.013 0.000 1.485 312 I CB 0.335 38.345 38.000 0.018 0.000 1.103 312 I HN -0.029 nan 8.210 nan 0.000 0.446 313 V N 0.807 120.662 119.914 -0.099 0.000 2.623 313 V HA 0.206 4.327 4.120 0.002 0.000 0.304 313 V C -1.019 175.034 176.094 -0.068 0.000 1.054 313 V CA -0.860 61.377 62.300 -0.105 0.000 0.882 313 V CB 2.031 33.756 31.823 -0.163 0.000 1.002 313 V HN 0.029 nan 8.190 nan 0.000 0.424 314 D N 6.044 126.417 120.400 -0.045 0.000 2.619 314 D HA 0.512 5.153 4.640 0.002 0.000 0.224 314 D C -0.341 175.901 176.300 -0.097 0.000 1.133 314 D CA 0.494 54.465 54.000 -0.049 0.000 1.017 314 D CB 0.583 41.371 40.800 -0.018 0.000 1.077 314 D HN 0.321 nan 8.370 nan 0.000 0.503 315 L N -0.303 120.860 121.223 -0.100 0.000 2.838 315 L HA 0.216 4.558 4.340 0.002 0.000 0.266 315 L C 0.142 176.958 176.870 -0.091 0.000 1.040 315 L CA -1.013 53.752 54.840 -0.126 0.000 0.906 315 L CB 1.793 43.760 42.059 -0.153 0.000 1.501 315 L HN 0.001 nan 8.230 nan 0.000 0.407 316 S N -0.117 115.533 115.700 -0.084 0.000 2.601 316 S HA 0.524 4.995 4.470 0.002 0.000 0.271 316 S C 0.964 175.525 174.600 -0.064 0.000 1.305 316 S CA -0.018 58.142 58.200 -0.067 0.000 1.022 316 S CB 1.715 64.880 63.200 -0.058 0.000 0.940 316 S HN 0.786 nan 8.310 nan 0.000 0.525 317 A N 1.939 124.723 122.820 -0.060 0.000 1.859 317 A HA -0.220 4.101 4.320 0.002 0.000 0.218 317 A C 1.857 179.406 177.584 -0.058 0.000 1.209 317 A CA 2.114 54.113 52.037 -0.064 0.000 0.639 317 A CB -1.472 17.492 19.000 -0.060 0.000 0.835 317 A HN 0.952 nan 8.150 nan 0.000 0.450 318 D N -0.499 119.871 120.400 -0.050 0.000 2.172 318 D HA -0.178 4.463 4.640 0.002 0.000 0.196 318 D C 1.821 178.099 176.300 -0.037 0.000 0.999 318 D CA 1.758 55.733 54.000 -0.043 0.000 0.856 318 D CB -0.337 40.440 40.800 -0.038 0.000 0.934 318 D HN 0.733 nan 8.370 nan 0.000 0.453 319 E N -0.062 120.113 120.200 -0.041 0.000 2.299 319 E HA 0.013 4.364 4.350 0.002 0.000 0.193 319 E C 2.326 178.913 176.600 -0.022 0.000 0.998 319 E CA 0.001 56.382 56.400 -0.033 0.000 0.851 319 E CB 0.243 29.913 29.700 -0.050 0.000 0.795 319 E HN 0.319 nan 8.360 nan 0.000 0.492 320 I N 0.629 121.178 120.570 -0.035 0.000 2.252 320 I HA -0.223 3.948 4.170 0.002 0.000 0.245 320 I C 2.243 178.352 176.117 -0.013 0.000 1.102 320 I CA 0.749 62.033 61.300 -0.026 0.000 1.385 320 I CB -0.124 37.838 38.000 -0.064 0.000 1.064 320 I HN -0.006 nan 8.210 nan 0.000 0.414 321 V N 1.093 120.991 119.914 -0.027 0.000 2.244 321 V HA -0.266 3.855 4.120 0.002 0.000 0.244 321 V C 2.784 178.863 176.094 -0.025 0.000 1.042 321 V CA 1.916 64.197 62.300 -0.031 0.000 1.006 321 V CB -1.105 30.692 31.823 -0.043 0.000 0.641 321 V HN 0.470 nan 8.190 nan 0.000 0.446 322 A N 0.096 122.904 122.820 -0.020 0.000 1.896 322 A HA -0.338 3.983 4.320 0.002 0.000 0.220 322 A C 2.216 179.802 177.584 0.003 0.000 1.206 322 A CA 2.556 54.587 52.037 -0.011 0.000 0.647 322 A CB -0.617 18.378 19.000 -0.008 0.000 0.828 322 A HN 0.576 nan 8.150 nan 0.000 0.455 323 K N -1.420 118.992 120.400 0.020 0.000 2.439 323 K HA 0.152 4.473 4.320 0.002 0.000 0.197 323 K C 0.908 177.528 176.600 0.033 0.000 1.041 323 K CA 0.444 56.756 56.287 0.042 0.000 0.970 323 K CB -0.338 32.213 32.500 0.085 0.000 0.773 323 K HN 0.831 nan 8.250 nan 0.000 0.479 324 G N 2.669 111.479 108.800 0.016 0.000 2.351 324 G HA2 -0.216 3.745 3.960 0.002 0.000 0.297 324 G HA3 -0.216 3.745 3.960 0.002 0.000 0.297 324 G C 0.379 175.304 174.900 0.042 0.000 1.054 324 G CA 0.509 45.613 45.100 0.007 0.000 1.123 324 G HN 0.543 nan 8.290 nan 0.000 0.512 325 I N -3.052 117.560 120.570 0.069 0.000 4.154 325 I HA 0.207 4.379 4.170 0.002 0.000 0.334 325 I C 1.978 178.215 176.117 0.200 0.000 1.371 325 I CA 0.695 62.072 61.300 0.128 0.000 1.110 325 I CB -0.024 38.059 38.000 0.138 0.000 1.085 325 I HN 0.157 nan 8.210 nan 0.000 0.398 326 T N -0.441 114.206 114.554 0.155 0.000 2.867 326 T HA -0.154 4.197 4.350 0.002 0.000 0.268 326 T C 2.014 176.915 174.700 0.336 0.000 1.057 326 T CA 1.634 63.868 62.100 0.223 0.000 1.136 326 T CB -0.829 68.175 68.868 0.227 0.000 0.874 326 T HN 0.564 nan 8.240 nan 0.000 0.466 327 S N 2.048 117.901 115.700 0.256 0.000 2.465 327 S HA -0.149 4.323 4.470 0.002 0.000 0.241 327 S C 2.110 176.802 174.600 0.152 0.000 1.000 327 S CA 1.381 59.711 58.200 0.218 0.000 0.964 327 S CB -1.395 61.865 63.200 0.102 0.000 0.763 327 S HN 0.850 nan 8.310 nan 0.000 0.512 328 T N -2.481 112.181 114.554 0.180 0.000 3.067 328 T HA 0.224 4.576 4.350 0.002 0.000 0.261 328 T C 1.039 175.673 174.700 -0.111 0.000 1.110 328 T CA 0.138 62.255 62.100 0.028 0.000 1.113 328 T CB -0.510 68.345 68.868 -0.021 0.000 0.917 328 T HN 0.398 nan 8.240 nan 0.000 0.499 329 F N -0.011 119.964 119.950 0.041 0.000 2.731 329 F HA 0.500 5.029 4.527 0.002 0.000 0.298 329 F C 0.250 176.078 175.800 0.048 0.000 1.106 329 F CA -1.270 56.716 58.000 -0.023 0.000 1.329 329 F CB 0.541 39.474 39.000 -0.112 0.000 1.100 329 F HN 0.192 nan 8.300 nan 0.000 0.592 330 F N 3.047 123.035 119.950 0.063 0.000 2.931 330 F HA 0.460 4.988 4.527 0.002 0.000 0.375 330 F C -2.453 173.329 175.800 -0.030 0.000 1.243 330 F CA -2.846 55.101 58.000 -0.088 0.000 1.206 330 F CB 1.008 39.850 39.000 -0.264 0.000 1.643 330 F HN -0.258 nan 8.300 nan 0.000 0.593 331 P HA 0.036 nan 4.420 nan 0.000 0.249 331 P C -0.450 176.681 177.300 -0.281 0.000 1.229 331 P CA 0.751 63.732 63.100 -0.198 0.000 0.788 331 P CB 0.100 31.767 31.700 -0.054 0.000 1.072 332 H N -2.441 116.338 119.070 -0.484 0.000 2.771 332 H HA 0.699 5.256 4.556 0.002 0.000 0.344 332 H C 0.490 175.574 175.328 -0.408 0.000 1.260 332 H CA -0.965 54.883 56.048 -0.334 0.000 1.276 332 H CB -0.090 29.582 29.762 -0.149 0.000 1.881 332 H HN -0.136 nan 8.280 nan 0.000 0.615 333 G N -0.510 108.375 108.800 0.141 0.000 2.636 333 G HA2 0.195 4.157 3.960 0.002 0.000 0.246 333 G HA3 0.195 4.157 3.960 0.002 0.000 0.246 333 G C 0.358 175.543 174.900 0.474 0.000 1.216 333 G CA -0.094 45.153 45.100 0.245 0.000 0.854 333 G HN 0.714 nan 8.290 nan 0.000 0.572 334 L N 0.412 121.984 121.223 0.582 0.000 2.209 334 L HA 0.454 4.795 4.340 0.002 0.000 0.207 334 L C 1.089 178.200 176.870 0.401 0.000 1.094 334 L CA 1.852 57.019 54.840 0.545 0.000 0.790 334 L CB -0.407 41.893 42.059 0.402 0.000 0.932 334 L HN 0.840 nan 8.230 nan 0.000 0.447 335 G N -2.174 106.871 108.800 0.408 0.000 2.506 335 G HA2 0.523 4.485 3.960 0.002 0.000 0.292 335 G HA3 0.523 4.485 3.960 0.002 0.000 0.292 335 G C -1.991 172.937 174.900 0.046 0.000 1.425 335 G CA -0.117 45.083 45.100 0.167 0.000 0.788 335 G HN 0.619 nan 8.290 nan 0.000 0.490 336 H N -2.051 117.029 119.070 0.018 0.000 3.014 336 H HA 0.611 5.168 4.556 0.002 0.000 0.337 336 H C -0.893 174.385 175.328 -0.082 0.000 1.320 336 H CA -1.018 54.987 56.048 -0.071 0.000 1.128 336 H CB 0.618 30.328 29.762 -0.087 0.000 1.862 336 H HN 0.548 nan 8.280 nan 0.000 0.536 337 H N 0.498 119.538 119.070 -0.050 0.000 2.757 337 H HA 0.390 4.947 4.556 0.002 0.000 0.370 337 H C -0.230 175.094 175.328 -0.007 0.000 1.172 337 H CA 0.652 56.540 56.048 -0.266 0.000 1.426 337 H CB 1.562 31.114 29.762 -0.350 0.000 1.438 337 H HN 0.586 nan 8.280 nan 0.000 0.612 338 I N -0.274 120.309 120.570 0.023 0.000 3.006 338 I HA 0.504 4.676 4.170 0.002 0.000 0.306 338 I C -0.140 175.994 176.117 0.028 0.000 1.250 338 I CA -0.157 61.189 61.300 0.078 0.000 0.996 338 I CB 2.071 40.134 38.000 0.104 0.000 1.261 338 I HN 0.754 nan 8.210 nan 0.000 0.442 339 G N 3.996 112.824 108.800 0.047 0.000 2.570 339 G HA2 0.059 4.020 3.960 0.002 0.000 0.072 339 G HA3 0.059 4.020 3.960 0.002 0.000 0.072 339 G C 0.137 175.014 174.900 -0.039 0.000 1.030 339 G CA -0.098 45.059 45.100 0.096 0.000 1.277 339 G HN 0.539 nan 8.290 nan 0.000 0.559 340 L N 1.137 122.224 121.223 -0.226 0.000 2.131 340 L HA 0.135 4.477 4.340 0.002 0.000 0.210 340 L C 1.259 177.999 176.870 -0.218 0.000 1.092 340 L CA 1.220 55.807 54.840 -0.422 0.000 0.759 340 L CB -0.176 41.654 42.059 -0.382 0.000 0.903 340 L HN 0.339 nan 8.230 nan 0.000 0.435 341 Q N -1.779 117.935 119.800 -0.143 0.000 2.365 341 Q HA 0.219 4.561 4.340 0.002 0.000 0.269 341 Q C 0.859 176.806 176.000 -0.088 0.000 1.061 341 Q CA -0.564 55.165 55.803 -0.123 0.000 0.816 341 Q CB 2.749 31.404 28.738 -0.139 0.000 1.325 341 Q HN -0.168 nan 8.270 nan 0.000 0.446 342 V N 0.536 120.375 119.914 -0.126 0.000 2.255 342 V HA -0.254 3.868 4.120 0.002 0.000 0.247 342 V C 0.441 176.458 176.094 -0.128 0.000 1.051 342 V CA 1.703 63.912 62.300 -0.152 0.000 1.018 342 V CB -0.477 31.134 31.823 -0.353 0.000 0.641 342 V HN 0.725 nan 8.190 nan 0.000 0.445 343 H N 0.073 118.997 119.070 -0.244 0.000 2.821 343 H HA 0.251 4.808 4.556 0.002 0.000 0.262 343 H C -0.356 174.874 175.328 -0.164 0.000 1.402 343 H CA -0.929 54.928 56.048 -0.319 0.000 1.293 343 H CB 0.107 29.642 29.762 -0.378 0.000 1.533 343 H HN 0.275 nan 8.280 nan 0.000 0.528 344 D N 2.051 122.467 120.400 0.026 0.000 2.378 344 D HA -0.017 4.624 4.640 0.002 0.000 0.238 344 D C 0.416 176.631 176.300 -0.142 0.000 1.180 344 D CA -0.215 53.743 54.000 -0.070 0.000 0.895 344 D CB 1.090 41.853 40.800 -0.062 0.000 1.192 344 D HN 0.279 nan 8.370 nan 0.000 0.438 345 V N -0.658 119.117 119.914 -0.232 0.000 3.336 345 V HA 0.937 5.058 4.120 0.002 0.000 0.304 345 V C 0.647 176.572 176.094 -0.282 0.000 1.073 345 V CA 0.233 62.359 62.300 -0.290 0.000 1.074 345 V CB 0.678 32.167 31.823 -0.557 0.000 1.161 345 V HN 0.832 nan 8.190 nan 0.000 0.460 346 G N -1.268 107.414 108.800 -0.198 0.000 2.347 346 G HA2 0.595 4.556 3.960 0.002 0.000 0.477 346 G HA3 0.595 4.556 3.960 0.002 0.000 0.477 346 G C -0.092 174.734 174.900 -0.123 0.000 1.349 346 G CA -0.183 44.781 45.100 -0.226 0.000 1.000 346 G HN 2.920 nan 8.290 nan 0.000 0.605 347 G N -1.545 107.217 108.800 -0.063 0.000 2.742 347 G HA2 0.448 4.409 3.960 0.002 0.000 0.686 347 G HA3 0.448 4.409 3.960 0.002 0.000 0.686 347 G C -0.336 174.748 174.900 0.306 0.000 1.220 347 G CA 0.181 45.347 45.100 0.111 0.000 0.783 347 G HN 2.078 nan 8.290 nan 0.000 0.646 348 F N 4.521 124.599 119.950 0.213 0.000 2.593 348 F HA 0.340 4.869 4.527 0.002 0.000 0.393 348 F C 1.867 177.715 175.800 0.079 0.000 1.037 348 F CA 0.998 59.080 58.000 0.137 0.000 1.195 348 F CB 0.117 39.171 39.000 0.090 0.000 1.034 348 F HN 1.265 nan 8.300 nan 0.000 0.552 349 M N 5.609 124.880 119.600 -0.548 0.000 3.051 349 M HA -0.138 4.343 4.480 0.002 0.000 0.169 349 M C 0.225 176.450 176.300 -0.125 0.000 1.287 349 M CA 0.546 55.607 55.300 -0.400 0.000 0.779 349 M CB -2.259 29.972 32.600 -0.616 0.000 1.235 349 M HN 1.492 nan 8.290 nan 0.000 0.707 367 R N 2.230 122.727 120.500 -0.005 0.000 2.640 367 R HA 0.230 4.571 4.340 0.002 0.000 0.270 367 R C 1.010 177.431 176.300 0.202 0.000 1.024 367 R CA 0.753 56.901 56.100 0.078 0.000 1.085 367 R CB -0.831 29.511 30.300 0.069 0.000 0.963 367 R HN 0.913 nan 8.270 nan 0.000 0.426 368 C N 1.115 120.529 119.300 0.190 0.000 2.511 368 C HA -0.005 4.457 4.460 0.002 0.000 0.277 368 C C 2.513 177.593 174.990 0.150 0.000 1.451 368 C CA 1.189 60.327 59.018 0.201 0.000 1.735 368 C CB -1.196 26.593 27.740 0.081 0.000 1.704 368 C HN 0.970 nan 8.230 nan 0.000 0.571 369 T N 0.331 114.963 114.554 0.131 0.000 3.037 369 T HA 0.037 4.388 4.350 0.002 0.000 0.252 369 T C 0.951 175.714 174.700 0.106 0.000 1.073 369 T CA -0.178 61.981 62.100 0.098 0.000 1.091 369 T CB -0.020 68.892 68.868 0.073 0.000 0.935 369 T HN 0.736 nan 8.240 nan 0.000 0.488 370 R N 1.253 121.833 120.500 0.134 0.000 2.582 370 R HA 0.431 4.772 4.340 0.002 0.000 0.271 370 R C -0.717 175.674 176.300 0.151 0.000 1.078 370 R CA -0.540 55.641 56.100 0.136 0.000 1.127 370 R CB 0.605 30.990 30.300 0.141 0.000 1.038 370 R HN 0.084 nan 8.270 nan 0.000 0.500 371 K N 2.630 123.113 120.400 0.138 0.000 2.138 371 K HA 0.331 4.652 4.320 0.002 0.000 0.263 371 K C -0.160 176.538 176.600 0.163 0.000 0.965 371 K CA -0.742 55.621 56.287 0.127 0.000 0.868 371 K CB 1.608 34.167 32.500 0.098 0.000 1.083 371 K HN 0.477 nan 8.250 nan 0.000 0.443 372 I N 2.517 123.158 120.570 0.118 0.000 2.634 372 I HA 0.010 4.181 4.170 0.002 0.000 0.284 372 I C 0.341 176.561 176.117 0.172 0.000 1.124 372 I CA 0.542 61.924 61.300 0.137 0.000 1.417 372 I CB 0.449 38.380 38.000 -0.115 0.000 1.396 372 I HN 0.514 nan 8.210 nan 0.000 0.571 373 E N 3.640 123.994 120.200 0.257 0.000 2.416 373 E HA 0.618 4.970 4.350 0.002 0.000 0.273 373 E C -0.947 175.792 176.600 0.233 0.000 0.935 373 E CA -1.136 55.403 56.400 0.233 0.000 0.784 373 E CB 1.832 31.719 29.700 0.312 0.000 1.301 373 E HN 0.663 nan 8.360 nan 0.000 0.454 374 A N 1.310 124.253 122.820 0.205 0.000 2.483 374 A HA 0.116 4.437 4.320 0.002 0.000 0.238 374 A C 0.292 177.995 177.584 0.199 0.000 1.070 374 A CA 0.787 52.929 52.037 0.176 0.000 0.770 374 A CB -0.467 18.625 19.000 0.153 0.000 1.008 374 A HN 0.962 nan 8.150 nan 0.000 0.497 375 N N -1.070 117.702 118.700 0.120 0.000 2.909 375 N HA -0.168 4.574 4.740 0.002 0.000 0.242 375 N C -0.238 175.280 175.510 0.014 0.000 0.975 375 N CA 1.229 54.331 53.050 0.086 0.000 0.921 375 N CB -0.983 37.608 38.487 0.174 0.000 1.112 375 N HN 0.869 nan 8.380 nan 0.000 0.581 376 Q N 0.456 120.250 119.800 -0.009 0.000 2.205 376 Q HA 0.655 4.997 4.340 0.002 0.000 0.249 376 Q C -0.413 175.458 176.000 -0.214 0.000 0.948 376 Q CA -0.521 55.180 55.803 -0.170 0.000 0.895 376 Q CB 2.269 30.901 28.738 -0.175 0.000 1.249 376 Q HN -0.019 nan 8.270 nan 0.000 0.458 377 V N 1.857 121.525 119.914 -0.409 0.000 2.588 377 V HA 0.543 4.664 4.120 0.002 0.000 0.304 377 V C -0.996 174.766 176.094 -0.553 0.000 1.042 377 V CA -0.634 61.497 62.300 -0.282 0.000 0.877 377 V CB 0.883 32.623 31.823 -0.138 0.000 0.996 377 V HN 0.563 nan 8.190 nan 0.000 0.425 378 F N 1.046 120.896 119.950 -0.168 0.000 2.631 378 F HA 0.808 5.336 4.527 0.002 0.000 0.328 378 F C 0.436 176.111 175.800 -0.208 0.000 1.067 378 F CA -0.744 57.114 58.000 -0.236 0.000 0.969 378 F CB 2.307 41.158 39.000 -0.248 0.000 1.332 378 F HN 0.511 nan 8.300 nan 0.000 0.490 379 T N -0.094 114.419 114.554 -0.070 0.000 2.863 379 T HA 0.769 5.121 4.350 0.002 0.000 0.285 379 T C -1.223 173.440 174.700 -0.062 0.000 1.009 379 T CA -0.680 61.335 62.100 -0.142 0.000 0.989 379 T CB 1.308 69.953 68.868 -0.371 0.000 1.004 379 T HN 0.339 nan 8.240 nan 0.000 0.455 380 I N 3.410 123.967 120.570 -0.022 0.000 2.410 380 I HA 0.358 4.530 4.170 0.002 0.000 0.286 380 I C 0.036 176.168 176.117 0.025 0.000 1.009 380 I CA -0.745 60.561 61.300 0.010 0.000 1.111 380 I CB 1.334 39.323 38.000 -0.019 0.000 1.262 380 I HN 0.993 nan 8.210 nan 0.000 0.443 381 E N 7.331 127.587 120.200 0.092 0.000 3.666 381 E HA 0.363 4.714 4.350 0.002 0.000 0.230 381 E C -2.920 173.815 176.600 0.226 0.000 1.235 381 E CA -1.527 54.956 56.400 0.138 0.000 1.096 381 E CB 1.140 30.939 29.700 0.166 0.000 1.287 381 E HN 0.238 nan 8.360 nan 0.000 0.406 382 P HA 0.234 nan 4.420 nan 0.000 0.272 382 P C 0.089 177.318 177.300 -0.118 0.000 1.223 382 P CA 0.269 63.245 63.100 -0.207 0.000 0.784 382 P CB 1.639 33.111 31.700 -0.380 0.000 0.923 383 G N 1.353 110.006 108.800 -0.245 0.000 2.694 383 G HA2 0.601 4.563 3.960 0.002 0.000 0.290 383 G HA3 0.601 4.563 3.960 0.002 0.000 0.290 383 G C -2.005 172.551 174.900 -0.574 0.000 1.386 383 G CA -0.511 44.420 45.100 -0.280 0.000 0.872 383 G HN 0.571 nan 8.290 nan 0.000 0.475 384 L N 0.930 121.596 121.223 -0.928 0.000 2.596 384 L HA 0.561 4.902 4.340 0.002 0.000 0.265 384 L C -1.837 174.511 176.870 -0.871 0.000 0.962 384 L CA -0.608 53.824 54.840 -0.680 0.000 0.891 384 L CB 1.015 42.800 42.059 -0.455 0.000 1.248 384 L HN 0.646 nan 8.230 nan 0.000 0.410 385 Y N 4.007 124.154 120.300 -0.254 0.000 2.602 385 Y HA 0.601 5.152 4.550 0.002 0.000 0.342 385 Y C -0.491 175.017 175.900 -0.654 0.000 1.029 385 Y CA -1.014 56.880 58.100 -0.342 0.000 1.080 385 Y CB 1.698 40.106 38.460 -0.087 0.000 1.284 385 Y HN 0.332 nan 8.280 nan 0.000 0.485 386 F N 2.055 122.134 119.950 0.215 0.000 2.453 386 F HA 0.473 5.001 4.527 0.002 0.000 0.358 386 F C -0.677 175.147 175.800 0.041 0.000 1.129 386 F CA -0.852 57.189 58.000 0.068 0.000 1.200 386 F CB 0.321 39.397 39.000 0.126 0.000 1.431 386 F HN 0.180 nan 8.300 nan 0.000 0.503 387 I N 2.662 123.273 120.570 0.067 0.000 2.304 387 I HA 0.143 4.314 4.170 0.002 0.000 0.291 387 I C 1.076 177.214 176.117 0.035 0.000 1.018 387 I CA -0.342 60.981 61.300 0.038 0.000 1.260 387 I CB 0.837 38.828 38.000 -0.016 0.000 1.390 387 I HN 0.453 nan 8.210 nan 0.000 0.475 388 D N 2.894 123.327 120.400 0.056 0.000 2.269 388 D HA -0.272 4.370 4.640 0.002 0.000 0.191 388 D C 2.025 178.351 176.300 0.043 0.000 1.007 388 D CA 2.240 56.275 54.000 0.058 0.000 0.855 388 D CB -0.020 40.804 40.800 0.040 0.000 0.979 388 D HN 0.626 nan 8.370 nan 0.000 0.452 389 S N -0.092 115.620 115.700 0.019 0.000 2.368 389 S HA -0.200 4.272 4.470 0.002 0.000 0.226 389 S C 2.067 176.674 174.600 0.011 0.000 1.044 389 S CA 1.044 59.250 58.200 0.010 0.000 1.062 389 S CB -0.386 62.811 63.200 -0.005 0.000 0.931 389 S HN 0.111 nan 8.310 nan 0.000 0.440 390 L N 1.154 122.372 121.223 -0.008 0.000 2.131 390 L HA 0.089 4.431 4.340 0.002 0.000 0.210 390 L C 2.272 179.132 176.870 -0.017 0.000 1.092 390 L CA 1.430 56.255 54.840 -0.025 0.000 0.759 390 L CB -0.698 41.324 42.059 -0.062 0.000 0.903 390 L HN 0.394 nan 8.230 nan 0.000 0.435 391 L N -1.816 119.408 121.223 0.001 0.000 2.044 391 L HA -0.064 4.277 4.340 0.002 0.000 0.205 391 L C 2.511 179.518 176.870 0.228 0.000 1.075 391 L CA 1.170 56.056 54.840 0.077 0.000 0.747 391 L CB -1.277 40.861 42.059 0.133 0.000 0.903 391 L HN 0.357 nan 8.230 nan 0.000 0.435 392 G N -0.073 108.824 108.800 0.161 0.000 2.469 392 G HA2 -0.303 3.659 3.960 0.002 0.000 0.220 392 G HA3 -0.303 3.659 3.960 0.002 0.000 0.220 392 G C 1.032 175.997 174.900 0.110 0.000 1.136 392 G CA 1.194 46.367 45.100 0.121 0.000 0.759 392 G HN 0.322 nan 8.290 nan 0.000 0.562 393 D N -0.169 120.281 120.400 0.084 0.000 2.144 393 D HA -0.088 4.553 4.640 0.002 0.000 0.199 393 D C 2.235 178.594 176.300 0.099 0.000 0.984 393 D CA 0.407 54.447 54.000 0.066 0.000 0.834 393 D CB -0.270 40.554 40.800 0.040 0.000 0.955 393 D HN 0.260 nan 8.370 nan 0.000 0.465 394 L N 0.184 121.493 121.223 0.143 0.000 2.275 394 L HA 0.047 4.389 4.340 0.002 0.000 0.215 394 L C 1.873 178.902 176.870 0.266 0.000 1.119 394 L CA 1.117 56.063 54.840 0.176 0.000 0.790 394 L CB -0.454 41.703 42.059 0.163 0.000 0.919 394 L HN -0.016 nan 8.230 nan 0.000 0.443 395 A N -0.697 122.319 122.820 0.328 0.000 2.016 395 A HA 0.193 4.514 4.320 0.002 0.000 0.217 395 A C 2.121 179.774 177.584 0.116 0.000 1.162 395 A CA 0.879 53.087 52.037 0.285 0.000 0.662 395 A CB -0.728 18.303 19.000 0.051 0.000 0.812 395 A HN 0.445 nan 8.150 nan 0.000 0.450 396 A N 0.169 123.039 122.820 0.083 0.000 2.291 396 A HA 0.420 4.741 4.320 0.002 0.000 0.220 396 A C 0.980 178.589 177.584 0.041 0.000 1.262 396 A CA 0.867 52.929 52.037 0.041 0.000 0.867 396 A CB -1.009 18.008 19.000 0.028 0.000 0.888 396 A HN 0.601 nan 8.150 nan 0.000 0.487 397 T N -5.310 109.279 114.554 0.058 0.000 2.901 397 T HA 0.447 4.798 4.350 0.002 0.000 0.293 397 T C -0.144 174.566 174.700 0.017 0.000 1.084 397 T CA -0.355 61.767 62.100 0.036 0.000 1.008 397 T CB 1.267 70.160 68.868 0.042 0.000 1.170 397 T HN -0.019 nan 8.240 nan 0.000 0.509 398 D N 0.036 120.427 120.400 -0.015 0.000 2.403 398 D HA 0.017 4.658 4.640 0.002 0.000 0.227 398 D C 1.326 177.519 176.300 -0.177 0.000 0.995 398 D CA 0.789 54.751 54.000 -0.064 0.000 0.928 398 D CB -0.264 40.503 40.800 -0.054 0.000 0.887 398 D HN 0.605 nan 8.370 nan 0.000 0.529 399 N N -0.106 118.521 118.700 -0.122 0.000 2.412 399 N HA -0.062 4.679 4.740 0.002 0.000 0.184 399 N C 1.443 176.925 175.510 -0.047 0.000 1.101 399 N CA -0.186 52.749 53.050 -0.191 0.000 0.881 399 N CB 0.158 38.640 38.487 -0.009 0.000 0.969 399 N HN 0.074 nan 8.380 nan 0.000 0.459 400 N N 2.564 121.312 118.700 0.079 0.000 2.205 400 N HA -0.220 4.522 4.740 0.002 0.000 0.186 400 N C 1.528 177.238 175.510 0.334 0.000 1.015 400 N CA 1.284 54.527 53.050 0.322 0.000 0.862 400 N CB 0.114 38.768 38.487 0.278 0.000 0.986 400 N HN 0.502 nan 8.380 nan 0.000 0.429 401 Q N -1.562 118.306 119.800 0.113 0.000 2.488 401 Q HA -0.029 4.312 4.340 0.002 0.000 0.211 401 Q C 0.711 176.869 176.000 0.264 0.000 0.967 401 Q CA 1.134 57.029 55.803 0.154 0.000 0.926 401 Q CB -0.408 28.372 28.738 0.070 0.000 0.992 401 Q HN 0.611 nan 8.270 nan 0.000 0.506 402 H N 0.468 119.593 119.070 0.093 0.000 2.622 402 H HA 0.286 4.844 4.556 0.002 0.000 0.269 402 H C 0.401 175.709 175.328 -0.034 0.000 0.977 402 H CA -0.399 55.667 56.048 0.030 0.000 1.179 402 H CB 0.667 30.441 29.762 0.021 0.000 1.458 402 H HN 0.366 nan 8.280 nan 0.000 0.531 403 I N -1.594 118.977 120.570 0.003 0.000 2.493 403 I HA 0.281 4.452 4.170 0.002 0.000 0.298 403 I C -0.082 175.879 176.117 -0.259 0.000 0.998 403 I CA -1.099 60.075 61.300 -0.211 0.000 1.137 403 I CB 1.760 39.492 38.000 -0.447 0.000 1.310 403 I HN -0.124 nan 8.210 nan 0.000 0.445 404 N N 5.349 123.965 118.700 -0.139 0.000 2.819 404 N HA 0.035 4.777 4.740 0.002 0.000 0.284 404 N C 0.200 175.709 175.510 -0.001 0.000 1.196 404 N CA 0.009 53.047 53.050 -0.019 0.000 1.114 404 N CB -0.104 38.393 38.487 0.016 0.000 1.437 404 N HN 0.820 nan 8.380 nan 0.000 0.518 405 W N 1.280 122.639 121.300 0.099 0.000 2.389 405 W HA -0.124 4.537 4.660 0.002 0.000 0.267 405 W C 1.258 177.815 176.519 0.064 0.000 1.219 405 W CA 0.162 57.560 57.345 0.089 0.000 1.189 405 W CB 0.177 29.680 29.460 0.072 0.000 1.129 405 W HN 0.446 nan 8.180 nan 0.000 0.581 406 D N -0.678 119.865 120.400 0.239 0.000 2.249 406 D HA -0.110 4.531 4.640 0.002 0.000 0.205 406 D C 1.972 178.336 176.300 0.107 0.000 0.962 406 D CA 0.936 55.029 54.000 0.155 0.000 0.860 406 D CB -0.110 40.764 40.800 0.122 0.000 0.955 406 D HN -0.109 nan 8.370 nan 0.000 0.505 407 K N 0.308 120.761 120.400 0.088 0.000 2.167 407 K HA 0.016 4.338 4.320 0.002 0.000 0.203 407 K C 1.592 178.199 176.600 0.012 0.000 1.052 407 K CA 0.523 56.844 56.287 0.057 0.000 0.956 407 K CB -0.228 32.308 32.500 0.059 0.000 0.735 407 K HN -0.038 nan 8.250 nan 0.000 0.451 408 V N 0.752 120.687 119.914 0.035 0.000 2.270 408 V HA -0.176 3.946 4.120 0.002 0.000 0.245 408 V C 2.234 178.297 176.094 -0.052 0.000 1.043 408 V CA 1.930 64.219 62.300 -0.018 0.000 1.014 408 V CB -0.801 31.097 31.823 0.125 0.000 0.645 408 V HN 0.425 nan 8.190 nan 0.000 0.447 409 A N -0.651 122.207 122.820 0.063 0.000 2.076 409 A HA -0.263 4.058 4.320 0.002 0.000 0.220 409 A C 2.254 179.849 177.584 0.018 0.000 1.160 409 A CA 1.926 53.994 52.037 0.053 0.000 0.653 409 A CB -0.463 18.590 19.000 0.088 0.000 0.801 409 A HN 0.663 nan 8.150 nan 0.000 0.455 410 E N -0.526 119.684 120.200 0.017 0.000 2.230 410 E HA -0.016 4.335 4.350 0.002 0.000 0.192 410 E C 1.611 178.269 176.600 0.096 0.000 0.987 410 E CA 0.610 57.046 56.400 0.060 0.000 0.841 410 E CB -0.042 29.701 29.700 0.071 0.000 0.783 410 E HN 0.659 nan 8.360 nan 0.000 0.481 411 L N -0.009 121.164 121.223 -0.083 0.000 2.425 411 L HA 0.107 4.449 4.340 0.002 0.000 0.215 411 L C 2.482 179.248 176.870 -0.174 0.000 1.065 411 L CA 0.094 54.853 54.840 -0.135 0.000 0.842 411 L CB -0.200 41.480 42.059 -0.633 0.000 1.033 411 L HN -0.030 nan 8.230 nan 0.000 0.474 412 K N 1.148 121.360 120.400 -0.313 0.000 2.127 412 K HA -0.236 4.085 4.320 0.002 0.000 0.212 412 K C -0.730 175.865 176.600 -0.008 0.000 1.050 412 K CA 2.056 58.289 56.287 -0.090 0.000 0.929 412 K CB -0.835 31.655 32.500 -0.018 0.000 0.715 412 K HN 0.185 nan 8.250 nan 0.000 0.457 413 P HA -0.108 nan 4.420 nan 0.000 0.231 413 P C 0.204 177.231 177.300 -0.453 0.000 1.158 413 P CA 1.033 63.978 63.100 -0.258 0.000 0.763 413 P CB 0.038 31.529 31.700 -0.349 0.000 0.805 414 F N -2.231 117.586 119.950 -0.222 0.000 2.721 414 F HA 0.314 4.842 4.527 0.001 0.000 0.301 414 F C 2.065 177.757 175.800 -0.181 0.000 1.096 414 F CA 0.716 58.445 58.000 -0.452 0.000 1.308 414 F CB -0.422 37.819 39.000 -1.266 0.000 1.086 414 F HN -0.019 nan 8.300 nan 0.000 0.587 415 G N 0.536 109.453 108.800 0.195 0.000 5.452 415 G HA2 -0.045 3.916 3.960 0.002 0.000 0.310 415 G HA3 -0.045 3.916 3.960 0.002 0.000 0.310 415 G C 0.604 175.774 174.900 0.450 0.000 1.392 415 G CA 0.055 45.317 45.100 0.269 0.000 0.942 415 G HN 1.008 nan 8.290 nan 0.000 0.776 416 G N -1.311 107.764 108.800 0.459 0.000 2.349 416 G HA2 0.611 4.572 3.960 0.002 0.000 0.294 416 G HA3 0.611 4.572 3.960 0.002 0.000 0.294 416 G C -1.623 173.510 174.900 0.387 0.000 1.380 416 G CA -0.166 45.197 45.100 0.439 0.000 0.811 416 G HN 1.077 nan 8.290 nan 0.000 0.519 417 I N -0.141 120.456 120.570 0.045 0.000 2.689 417 I HA 0.780 4.952 4.170 0.002 0.000 0.299 417 I C -0.132 175.917 176.117 -0.114 0.000 1.059 417 I CA -0.891 60.394 61.300 -0.026 0.000 1.055 417 I CB 2.651 40.550 38.000 -0.169 0.000 1.243 417 I HN 0.598 nan 8.210 nan 0.000 0.425 418 R N 5.792 126.301 120.500 0.015 0.000 2.536 418 R HA 0.669 5.011 4.340 0.002 0.000 0.269 418 R C -2.236 174.062 176.300 -0.004 0.000 1.113 418 R CA -0.444 55.700 56.100 0.073 0.000 0.948 418 R CB 1.820 32.293 30.300 0.288 0.000 1.237 418 R HN 0.633 nan 8.270 nan 0.000 0.441 419 I N 2.775 123.329 120.570 -0.027 0.000 2.533 419 I HA 0.413 4.584 4.170 0.002 0.000 0.290 419 I C -0.895 175.206 176.117 -0.027 0.000 1.056 419 I CA -0.676 60.583 61.300 -0.068 0.000 1.057 419 I CB 2.201 40.134 38.000 -0.111 0.000 1.240 419 I HN 0.636 nan 8.210 nan 0.000 0.423 420 E N 5.783 125.963 120.200 -0.033 0.000 2.278 420 E HA 0.381 4.732 4.350 0.002 0.000 0.272 420 E C -1.919 174.659 176.600 -0.036 0.000 0.890 420 E CA -0.575 55.818 56.400 -0.011 0.000 0.770 420 E CB 2.228 31.946 29.700 0.031 0.000 1.212 420 E HN 0.505 nan 8.360 nan 0.000 0.415 421 D N 2.781 123.162 120.400 -0.032 0.000 2.450 421 D HA 0.353 4.994 4.640 0.002 0.000 0.238 421 D C -0.928 175.361 176.300 -0.019 0.000 1.020 421 D CA -0.644 53.337 54.000 -0.032 0.000 1.010 421 D CB 1.603 42.383 40.800 -0.034 0.000 1.342 421 D HN 0.441 nan 8.370 nan 0.000 0.530 422 N N 0.205 118.900 118.700 -0.008 0.000 2.407 422 N HA 0.499 5.240 4.740 0.002 0.000 0.277 422 N C -0.959 174.554 175.510 0.006 0.000 0.995 422 N CA -0.452 52.598 53.050 0.000 0.000 0.903 422 N CB 1.702 40.198 38.487 0.016 0.000 1.218 422 N HN 0.163 nan 8.380 nan 0.000 0.487 423 I N 2.431 123.015 120.570 0.024 0.000 2.465 423 I HA 0.382 4.554 4.170 0.002 0.000 0.291 423 I C -0.382 175.759 176.117 0.040 0.000 1.014 423 I CA -0.501 60.816 61.300 0.028 0.000 1.093 423 I CB 1.901 39.917 38.000 0.027 0.000 1.267 423 I HN 0.380 nan 8.210 nan 0.000 0.431 424 I N 6.014 126.567 120.570 -0.029 0.000 2.325 424 I HA 0.236 4.407 4.170 0.002 0.000 0.291 424 I C -0.379 175.647 176.117 -0.152 0.000 1.019 424 I CA -0.698 60.523 61.300 -0.131 0.000 1.302 424 I CB 1.094 38.927 38.000 -0.278 0.000 1.401 424 I HN 0.202 nan 8.210 nan 0.000 0.485 425 V N 6.965 126.843 119.914 -0.059 0.000 2.320 425 V HA 0.180 4.302 4.120 0.002 0.000 0.265 425 V C 0.373 176.437 176.094 -0.051 0.000 1.048 425 V CA -0.509 61.792 62.300 0.002 0.000 0.865 425 V CB -0.167 31.740 31.823 0.140 0.000 1.043 425 V HN 0.557 nan 8.190 nan 0.000 0.474 426 H N 3.346 122.456 119.070 0.068 0.000 2.508 426 H HA 0.149 4.706 4.556 0.002 0.000 0.358 426 H C 1.264 176.626 175.328 0.057 0.000 1.212 426 H CA 0.009 56.092 56.048 0.059 0.000 1.356 426 H CB 1.391 31.177 29.762 0.040 0.000 1.525 426 H HN 0.795 nan 8.280 nan 0.000 0.578 427 E N 0.530 120.849 120.200 0.199 0.000 2.153 427 E HA -0.175 4.177 4.350 0.002 0.000 0.194 427 E C 0.467 177.123 176.600 0.093 0.000 0.988 427 E CA 1.701 58.174 56.400 0.122 0.000 0.811 427 E CB 0.073 29.832 29.700 0.097 0.000 0.746 427 E HN 0.686 nan 8.360 nan 0.000 0.466 428 D N 0.583 121.041 120.400 0.096 0.000 2.392 428 D HA 0.011 4.652 4.640 0.002 0.000 0.206 428 D C 0.704 177.040 176.300 0.061 0.000 1.046 428 D CA 0.544 54.578 54.000 0.057 0.000 0.865 428 D CB 0.469 41.284 40.800 0.025 0.000 0.969 428 D HN 0.238 nan 8.370 nan 0.000 0.509 429 S N -0.765 114.999 115.700 0.107 0.000 2.683 429 S HA 0.514 4.986 4.470 0.002 0.000 0.269 429 S C -1.547 173.133 174.600 0.134 0.000 1.165 429 S CA -1.029 57.229 58.200 0.096 0.000 0.840 429 S CB 1.543 64.784 63.200 0.068 0.000 1.169 429 S HN -0.007 nan 8.310 nan 0.000 0.490 430 L N 1.433 122.711 121.223 0.091 0.000 2.317 430 L HA 0.653 4.995 4.340 0.002 0.000 0.281 430 L C -0.143 176.782 176.870 0.091 0.000 1.024 430 L CA -0.105 54.776 54.840 0.069 0.000 0.810 430 L CB 1.284 43.356 42.059 0.020 0.000 1.240 430 L HN 0.967 nan 8.230 nan 0.000 0.427 431 E N 2.977 123.226 120.200 0.080 0.000 2.267 431 E HA 0.155 4.506 4.350 0.002 0.000 0.248 431 E C -0.858 175.761 176.600 0.032 0.000 0.899 431 E CA -0.410 56.040 56.400 0.083 0.000 0.764 431 E CB 0.745 30.540 29.700 0.158 0.000 1.227 431 E HN 0.464 nan 8.360 nan 0.000 0.421 432 N N 5.885 124.598 118.700 0.020 0.000 2.482 432 N HA 0.072 4.813 4.740 0.002 0.000 0.242 432 N C 0.960 176.473 175.510 0.005 0.000 1.100 432 N CA 0.075 53.128 53.050 0.005 0.000 0.946 432 N CB 0.536 39.020 38.487 -0.005 0.000 1.227 432 N HN 0.685 nan 8.380 nan 0.000 0.508 433 M N 1.079 120.683 119.600 0.006 0.000 2.108 433 M HA -0.180 4.301 4.480 0.002 0.000 0.261 433 M C 1.599 177.898 176.300 -0.001 0.000 1.066 433 M CA 1.651 56.953 55.300 0.004 0.000 1.107 433 M CB -0.445 32.156 32.600 0.003 0.000 1.356 433 M HN 0.350 nan 8.290 nan 0.000 0.406 434 T N 0.474 115.023 114.554 -0.007 0.000 2.643 434 T HA -0.095 4.256 4.350 0.002 0.000 0.264 434 T C 1.838 176.528 174.700 -0.016 0.000 1.045 434 T CA 1.237 63.326 62.100 -0.018 0.000 1.155 434 T CB -0.339 68.506 68.868 -0.037 0.000 0.863 434 T HN 0.422 nan 8.240 nan 0.000 0.420 435 R N 1.123 121.613 120.500 -0.017 0.000 2.189 435 R HA 0.077 4.418 4.340 0.002 0.000 0.218 435 R C 2.233 178.531 176.300 -0.004 0.000 1.074 435 R CA 0.721 56.813 56.100 -0.013 0.000 0.991 435 R CB -0.173 30.116 30.300 -0.018 0.000 0.883 435 R HN 0.526 nan 8.270 nan 0.000 0.457 436 E N 0.408 120.607 120.200 -0.001 0.000 2.347 436 E HA -0.055 4.296 4.350 0.002 0.000 0.196 436 E C 1.047 177.649 176.600 0.002 0.000 1.008 436 E CA 0.281 56.682 56.400 0.002 0.000 0.852 436 E CB 0.266 29.969 29.700 0.006 0.000 0.783 436 E HN 0.063 nan 8.360 nan 0.000 0.505 437 L N 0.278 121.503 121.223 0.002 0.000 2.591 437 L HA 0.114 4.455 4.340 0.002 0.000 0.228 437 L C 0.360 177.239 176.870 0.014 0.000 1.133 437 L CA 0.785 55.628 54.840 0.005 0.000 0.880 437 L CB -0.462 41.600 42.059 0.005 0.000 1.033 437 L HN 0.128 nan 8.230 nan 0.000 0.450 438 R N -0.960 119.548 120.500 0.013 0.000 3.515 438 R HA -0.166 4.175 4.340 0.002 0.000 0.292 438 R C -0.115 176.207 176.300 0.038 0.000 1.148 438 R CA 0.132 56.245 56.100 0.022 0.000 0.786 438 R CB -2.293 28.021 30.300 0.024 0.000 1.327 438 R HN 0.087 nan 8.270 nan 0.000 0.454 439 L N 2.416 123.657 121.223 0.030 0.000 2.288 439 L HA 0.287 4.628 4.340 0.002 0.000 0.283 439 L C 0.821 177.710 176.870 0.032 0.000 1.072 439 L CA -0.158 54.709 54.840 0.047 0.000 0.862 439 L CB 0.454 42.522 42.059 0.014 0.000 1.245 439 L HN -0.031 nan 8.230 nan 0.000 0.432 440 R N 0.000 120.538 120.500 0.064 0.000 2.786 440 R HA 0.000 4.341 4.340 0.002 0.000 0.208 440 R CA 0.000 56.126 56.100 0.043 0.000 0.921 440 R CB 0.000 30.347 30.300 0.078 0.000 0.687 440 R HN 0.000 nan 8.270 nan 0.000 0.535