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 1beq_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPYGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.682 176.870 -0.314 0.000 1.165 4 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 4 L CB 0.000 41.956 42.059 -0.172 0.000 0.961 5 V N 2.119 121.811 119.914 -0.370 0.000 2.715 5 V HA 0.616 4.737 4.120 0.002 0.000 0.310 5 V C -0.797 174.936 176.094 -0.602 0.000 1.054 5 V CA -0.707 61.362 62.300 -0.384 0.000 0.928 5 V CB 2.180 33.882 31.823 -0.200 0.000 1.007 5 V HN 0.525 nan 8.190 nan 0.000 0.437 6 H N 2.347 121.185 119.070 -0.386 0.000 2.970 6 H HA 0.502 5.059 4.556 0.002 0.000 0.315 6 H C -0.870 174.091 175.328 -0.612 0.000 0.992 6 H CA -0.337 55.224 56.048 -0.812 0.000 1.363 6 H CB 1.885 30.767 29.762 -1.467 0.000 1.532 6 H HN 0.383 nan 8.280 nan 0.000 0.514 7 V N 2.016 121.825 119.914 -0.174 0.000 2.539 7 V HA 0.468 4.589 4.120 0.002 0.000 0.292 7 V C 0.786 176.933 176.094 0.087 0.000 1.045 7 V CA -0.920 61.323 62.300 -0.094 0.000 0.945 7 V CB 1.557 33.358 31.823 -0.037 0.000 0.993 7 V HN 0.873 nan 8.190 nan 0.000 0.464 8 A N 3.293 126.062 122.820 -0.084 0.000 2.450 8 A HA 0.556 4.877 4.320 0.002 0.000 0.255 8 A C 0.334 177.950 177.584 0.053 0.000 1.096 8 A CA 0.076 52.096 52.037 -0.029 0.000 0.778 8 A CB 0.476 19.310 19.000 -0.275 0.000 1.031 8 A HN 0.845 nan 8.150 nan 0.000 0.494 9 S N 2.505 118.248 115.700 0.071 0.000 2.756 9 S HA 0.434 4.906 4.470 0.002 0.000 0.303 9 S C -0.472 174.191 174.600 0.105 0.000 1.135 9 S CA -0.583 57.666 58.200 0.083 0.000 1.066 9 S CB 0.480 63.731 63.200 0.084 0.000 1.008 9 S HN 0.761 nan 8.310 nan 0.000 0.482 10 V N 4.912 124.902 119.914 0.127 0.000 2.644 10 V HA 0.016 4.138 4.120 0.002 0.000 0.305 10 V C 0.651 176.873 176.094 0.213 0.000 1.053 10 V CA 0.220 62.636 62.300 0.193 0.000 1.186 10 V CB -0.137 31.803 31.823 0.196 0.000 0.895 10 V HN 0.840 nan 8.190 nan 0.000 0.490 11 E N 3.639 124.033 120.200 0.324 0.000 2.480 11 E HA 0.019 4.370 4.350 0.002 0.000 0.258 11 E C 0.292 176.986 176.600 0.156 0.000 0.984 11 E CA 0.130 56.703 56.400 0.288 0.000 0.930 11 E CB 0.129 30.118 29.700 0.482 0.000 0.936 11 E HN 0.460 nan 8.360 nan 0.000 0.466 12 K N 2.211 122.673 120.400 0.102 0.000 2.401 12 K HA -0.148 4.173 4.320 0.002 0.000 0.267 12 K C 0.984 177.564 176.600 -0.033 0.000 1.140 12 K CA 1.112 57.423 56.287 0.040 0.000 1.199 12 K CB -0.359 32.163 32.500 0.036 0.000 0.822 12 K HN 0.825 nan 8.250 nan 0.000 0.488 13 G N 3.082 111.871 108.800 -0.019 0.000 2.168 13 G HA2 -0.283 3.678 3.960 0.002 0.000 0.263 13 G HA3 -0.283 3.678 3.960 0.002 0.000 0.263 13 G C -0.063 174.757 174.900 -0.134 0.000 0.977 13 G CA 0.086 45.147 45.100 -0.064 0.000 0.659 13 G HN 0.509 nan 8.290 nan 0.000 0.533 14 R N 0.560 120.970 120.500 -0.150 0.000 2.500 14 R HA 0.713 5.055 4.340 0.002 0.000 0.275 14 R C 0.693 176.993 176.300 0.001 0.000 1.051 14 R CA 0.353 56.280 56.100 -0.288 0.000 1.088 14 R CB 1.306 31.239 30.300 -0.611 0.000 1.063 14 R HN 0.721 nan 8.270 nan 0.000 0.511 15 S N 0.034 115.709 115.700 -0.042 0.000 2.740 15 S HA 0.181 4.653 4.470 0.002 0.000 0.300 15 S C 0.822 175.520 174.600 0.163 0.000 1.147 15 S CA -0.772 57.523 58.200 0.159 0.000 0.871 15 S CB 0.643 63.895 63.200 0.087 0.000 1.173 15 S HN 0.629 nan 8.310 nan 0.000 0.510 16 Y N 1.695 121.958 120.300 -0.062 0.000 2.096 16 Y HA -0.251 4.301 4.550 0.002 0.000 0.278 16 Y C 1.948 177.778 175.900 -0.116 0.000 1.192 16 Y CA 2.760 60.595 58.100 -0.441 0.000 1.143 16 Y CB -0.891 37.286 38.460 -0.472 0.000 0.963 16 Y HN 0.841 nan 8.280 nan 0.000 0.505 17 E N 0.325 120.347 120.200 -0.296 0.000 2.160 17 E HA -0.199 4.153 4.350 0.002 0.000 0.195 17 E C 1.900 178.352 176.600 -0.248 0.000 0.991 17 E CA 1.571 57.783 56.400 -0.314 0.000 0.810 17 E CB -0.288 29.341 29.700 -0.118 0.000 0.742 17 E HN 0.640 nan 8.360 nan 0.000 0.466 18 D N -0.331 119.926 120.400 -0.237 0.000 2.117 18 D HA -0.119 4.522 4.640 0.002 0.000 0.198 18 D C 1.655 177.816 176.300 -0.231 0.000 0.982 18 D CA 0.916 54.744 54.000 -0.285 0.000 0.828 18 D CB -0.164 40.250 40.800 -0.643 0.000 0.967 18 D HN 0.243 nan 8.370 nan 0.000 0.464 19 F N 1.167 121.112 119.950 -0.007 0.000 2.206 19 F HA -0.102 4.427 4.527 0.002 0.000 0.298 19 F C 2.665 178.240 175.800 -0.375 0.000 1.090 19 F CA 0.435 58.418 58.000 -0.027 0.000 1.323 19 F CB -0.488 38.691 39.000 0.297 0.000 1.028 19 F HN -0.162 nan 8.300 nan 0.000 0.492 20 Q N 1.345 120.985 119.800 -0.266 0.000 2.152 20 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 20 Q C 1.874 177.719 176.000 -0.258 0.000 0.985 20 Q CA 1.776 57.367 55.803 -0.354 0.000 0.863 20 Q CB -0.308 28.190 28.738 -0.401 0.000 0.904 20 Q HN 0.311 nan 8.270 nan 0.000 0.422 21 K N -0.994 119.275 120.400 -0.218 0.000 2.097 21 K HA -0.084 4.237 4.320 0.002 0.000 0.206 21 K C 2.010 178.361 176.600 -0.417 0.000 1.049 21 K CA 1.365 57.557 56.287 -0.158 0.000 0.933 21 K CB -0.094 32.418 32.500 0.020 0.000 0.717 21 K HN 0.092 nan 8.250 nan 0.000 0.442 22 V N 0.728 120.219 119.914 -0.705 0.000 2.307 22 V HA -0.266 3.855 4.120 0.002 0.000 0.245 22 V C 2.066 177.821 176.094 -0.566 0.000 1.045 22 V CA 1.660 63.339 62.300 -1.036 0.000 1.024 22 V CB -0.580 30.684 31.823 -0.931 0.000 0.651 22 V HN 0.260 nan 8.190 nan 0.000 0.449 23 Y N 1.685 121.604 120.300 -0.635 0.000 2.114 23 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 23 Y C 2.377 178.083 175.900 -0.324 0.000 1.165 23 Y CA 2.297 60.062 58.100 -0.559 0.000 1.148 23 Y CB -0.655 37.329 38.460 -0.792 0.000 0.972 23 Y HN 0.346 nan 8.280 nan 0.000 0.504 24 N N -0.307 118.427 118.700 0.056 0.000 2.166 24 N HA -0.194 4.548 4.740 0.002 0.000 0.186 24 N C 1.953 177.443 175.510 -0.033 0.000 1.019 24 N CA 0.719 53.812 53.050 0.072 0.000 0.856 24 N CB -0.297 38.223 38.487 0.056 0.000 0.993 24 N HN 0.491 nan 8.380 nan 0.000 0.426 25 A N 1.445 124.220 122.820 -0.075 0.000 1.902 25 A HA -0.102 4.219 4.320 0.002 0.000 0.217 25 A C 2.118 179.651 177.584 -0.085 0.000 1.181 25 A CA 0.962 52.985 52.037 -0.024 0.000 0.623 25 A CB -0.551 18.521 19.000 0.120 0.000 0.818 25 A HN 0.168 nan 8.150 nan 0.000 0.443 26 I N -0.255 120.218 120.570 -0.162 0.000 2.179 26 I HA -0.288 3.883 4.170 0.002 0.000 0.242 26 I C 3.026 179.111 176.117 -0.052 0.000 1.088 26 I CA 1.060 62.305 61.300 -0.091 0.000 1.357 26 I CB -0.448 37.438 38.000 -0.188 0.000 1.051 26 I HN 0.363 nan 8.210 nan 0.000 0.409 27 A N 1.149 123.846 122.820 -0.205 0.000 1.892 27 A HA -0.215 4.106 4.320 0.002 0.000 0.218 27 A C 2.301 179.878 177.584 -0.013 0.000 1.188 27 A CA 1.715 53.665 52.037 -0.145 0.000 0.631 27 A CB -1.043 17.874 19.000 -0.139 0.000 0.822 27 A HN 0.407 nan 8.150 nan 0.000 0.447 28 L N -0.877 120.343 121.223 -0.004 0.000 2.083 28 L HA -0.187 4.154 4.340 0.002 0.000 0.209 28 L C 2.642 179.531 176.870 0.032 0.000 1.083 28 L CA 1.887 56.739 54.840 0.019 0.000 0.752 28 L CB -0.400 41.666 42.059 0.010 0.000 0.899 28 L HN 0.472 nan 8.230 nan 0.000 0.433 29 K N 0.618 121.031 120.400 0.022 0.000 2.148 29 K HA -0.135 4.186 4.320 0.002 0.000 0.204 29 K C 2.131 178.875 176.600 0.240 0.000 1.050 29 K CA 0.959 57.257 56.287 0.019 0.000 0.942 29 K CB 0.027 32.367 32.500 -0.268 0.000 0.724 29 K HN 0.236 nan 8.250 nan 0.000 0.446 30 L N 0.699 122.100 121.223 0.298 0.000 2.141 30 L HA -0.124 4.217 4.340 0.002 0.000 0.209 30 L C 2.719 179.692 176.870 0.172 0.000 1.094 30 L CA 1.018 56.007 54.840 0.250 0.000 0.763 30 L CB -0.300 41.807 42.059 0.080 0.000 0.908 30 L HN 0.228 nan 8.230 nan 0.000 0.437 31 R N 0.384 120.956 120.500 0.119 0.000 2.075 31 R HA -0.214 4.127 4.340 0.002 0.000 0.232 31 R C 2.146 178.506 176.300 0.101 0.000 1.126 31 R CA 1.793 57.948 56.100 0.092 0.000 0.963 31 R CB -0.119 30.221 30.300 0.065 0.000 0.858 31 R HN 0.409 nan 8.270 nan 0.000 0.435 32 E N 0.363 120.625 120.200 0.103 0.000 2.046 32 E HA -0.143 4.208 4.350 0.002 0.000 0.190 32 E C -0.020 176.659 176.600 0.132 0.000 0.982 32 E CA 1.255 57.710 56.400 0.092 0.000 0.800 32 E CB 0.051 29.785 29.700 0.056 0.000 0.756 32 E HN 0.257 nan 8.360 nan 0.000 0.449 33 D N 1.855 122.378 120.400 0.205 0.000 3.032 33 D HA -0.037 4.605 4.640 0.002 0.000 0.241 33 D C -0.136 176.336 176.300 0.288 0.000 1.196 33 D CA 0.189 54.362 54.000 0.290 0.000 0.927 33 D CB 0.136 41.220 40.800 0.473 0.000 1.129 33 D HN 0.324 nan 8.370 nan 0.000 0.458 34 D N -0.769 119.741 120.400 0.183 0.000 2.363 34 D HA -0.153 4.488 4.640 0.002 0.000 0.226 34 D C 1.361 177.729 176.300 0.113 0.000 1.020 34 D CA 0.263 54.346 54.000 0.139 0.000 0.892 34 D CB -0.034 40.824 40.800 0.098 0.000 0.900 34 D HN 0.276 nan 8.370 nan 0.000 0.531 35 E N -0.486 119.794 120.200 0.133 0.000 2.250 35 E HA -0.082 4.270 4.350 0.002 0.000 0.192 35 E C 0.600 177.235 176.600 0.058 0.000 0.986 35 E CA -0.545 55.909 56.400 0.089 0.000 0.849 35 E CB -1.480 28.273 29.700 0.088 0.000 0.797 35 E HN 0.457 nan 8.360 nan 0.000 0.482 36 Y N 2.516 122.774 120.300 -0.072 0.000 2.969 36 Y HA 0.040 4.591 4.550 0.002 0.000 0.339 36 Y C 0.343 176.138 175.900 -0.176 0.000 1.272 36 Y CA 1.104 59.077 58.100 -0.213 0.000 1.577 36 Y CB -0.162 37.910 38.460 -0.646 0.000 1.234 36 Y HN 0.306 nan 8.280 nan 0.000 0.590 37 D N 4.386 124.212 120.400 -0.957 0.000 2.737 37 D HA -0.311 4.331 4.640 0.002 0.000 0.238 37 D C -0.265 175.870 176.300 -0.275 0.000 1.157 37 D CA 1.719 55.325 54.000 -0.656 0.000 0.694 37 D CB -1.430 38.927 40.800 -0.739 0.000 1.021 37 D HN 0.866 nan 8.370 nan 0.000 0.420 38 N N -1.322 117.270 118.700 -0.179 0.000 2.758 38 N HA -0.320 4.421 4.740 0.002 0.000 0.248 38 N C -0.012 175.461 175.510 -0.062 0.000 1.076 38 N CA 1.161 54.156 53.050 -0.091 0.000 0.696 38 N CB -1.558 36.886 38.487 -0.072 0.000 0.979 38 N HN 0.360 nan 8.380 nan 0.000 0.550 39 Y N -4.734 115.537 120.300 -0.049 0.000 4.729 39 Y HA -0.282 4.270 4.550 0.002 0.000 0.239 39 Y C 1.516 177.413 175.900 -0.005 0.000 1.043 39 Y CA 0.484 58.579 58.100 -0.009 0.000 2.045 39 Y CB -2.711 35.752 38.460 0.005 0.000 1.599 39 Y HN 0.455 nan 8.280 nan 0.000 0.655 40 I N -0.021 120.529 120.570 -0.033 0.000 2.716 40 I HA 0.378 4.549 4.170 0.002 0.000 0.259 40 I C 1.647 177.784 176.117 0.033 0.000 1.172 40 I CA 1.554 62.851 61.300 -0.005 0.000 1.478 40 I CB 0.260 38.246 38.000 -0.023 0.000 1.104 40 I HN 0.674 nan 8.210 nan 0.000 0.439 41 G N -0.409 108.424 108.800 0.054 0.000 2.661 41 G HA2 -0.274 3.688 3.960 0.002 0.000 0.685 41 G HA3 -0.274 3.688 3.960 0.002 0.000 0.685 41 G C -0.353 174.574 174.900 0.045 0.000 1.298 41 G CA -0.521 44.628 45.100 0.082 0.000 0.855 41 G HN 0.050 nan 8.290 nan 0.000 0.560 42 Y N 1.729 122.004 120.300 -0.041 0.000 2.466 42 Y HA 0.263 4.814 4.550 0.002 0.000 0.272 42 Y C 2.747 178.502 175.900 -0.241 0.000 1.169 42 Y CA 1.492 59.434 58.100 -0.263 0.000 1.285 42 Y CB 0.154 38.142 38.460 -0.787 0.000 1.078 42 Y HN 0.896 nan 8.280 nan 0.000 0.523 43 G N 2.013 110.803 108.800 -0.016 0.000 2.719 43 G HA2 -0.323 3.638 3.960 0.002 0.000 0.219 43 G HA3 -0.323 3.638 3.960 0.002 0.000 0.219 43 G C -0.510 174.394 174.900 0.007 0.000 1.234 43 G CA 1.359 46.444 45.100 -0.024 0.000 0.788 43 G HN 0.262 nan 8.290 nan 0.000 0.619 44 P HA -0.129 nan 4.420 nan 0.000 0.214 44 P C 2.188 179.535 177.300 0.080 0.000 1.169 44 P CA 1.483 64.625 63.100 0.069 0.000 0.908 44 P CB -0.430 31.314 31.700 0.074 0.000 0.791 45 V N -0.471 119.493 119.914 0.083 0.000 2.392 45 V HA -0.232 3.889 4.120 0.002 0.000 0.249 45 V C 2.250 178.357 176.094 0.022 0.000 1.059 45 V CA 1.709 64.050 62.300 0.069 0.000 1.051 45 V CB -1.167 30.724 31.823 0.114 0.000 0.658 45 V HN 0.015 nan 8.190 nan 0.000 0.455 46 L N -0.840 120.374 121.223 -0.015 0.000 2.141 46 L HA -0.122 4.219 4.340 0.002 0.000 0.209 46 L C 2.476 179.391 176.870 0.074 0.000 1.094 46 L CA 1.396 56.219 54.840 -0.028 0.000 0.763 46 L CB -0.627 41.362 42.059 -0.117 0.000 0.908 46 L HN 0.271 nan 8.230 nan 0.000 0.437 47 V N -0.248 119.731 119.914 0.107 0.000 2.295 47 V HA -0.279 3.842 4.120 0.002 0.000 0.246 47 V C 2.639 178.915 176.094 0.303 0.000 1.049 47 V CA 1.659 64.088 62.300 0.215 0.000 1.024 47 V CB -0.632 31.285 31.823 0.156 0.000 0.648 47 V HN 0.426 nan 8.190 nan 0.000 0.447 48 R N -0.484 120.148 120.500 0.220 0.000 2.091 48 R HA -0.201 4.140 4.340 0.002 0.000 0.238 48 R C 2.285 178.630 176.300 0.074 0.000 1.136 48 R CA 1.849 58.090 56.100 0.235 0.000 0.959 48 R CB -0.393 29.943 30.300 0.060 0.000 0.856 48 R HN 0.452 nan 8.270 nan 0.000 0.437 49 L N 0.453 121.658 121.223 -0.031 0.000 1.994 49 L HA -0.108 4.233 4.340 0.002 0.000 0.208 49 L C 2.219 179.053 176.870 -0.059 0.000 1.071 49 L CA 2.293 57.023 54.840 -0.184 0.000 0.745 49 L CB -0.775 41.141 42.059 -0.238 0.000 0.892 49 L HN 0.188 nan 8.230 nan 0.000 0.431 50 A N -0.298 122.591 122.820 0.115 0.000 1.978 50 A HA -0.265 4.057 4.320 0.002 0.000 0.220 50 A C 2.246 180.009 177.584 0.298 0.000 1.170 50 A CA 1.807 53.966 52.037 0.203 0.000 0.636 50 A CB -1.376 17.799 19.000 0.293 0.000 0.810 50 A HN 0.861 nan 8.150 nan 0.000 0.448 51 W N -0.585 120.860 121.300 0.241 0.000 2.476 51 W HA -0.096 4.565 4.660 0.002 0.000 0.281 51 W C 1.637 178.321 176.519 0.273 0.000 1.230 51 W CA 1.290 58.806 57.345 0.286 0.000 1.287 51 W CB -0.644 29.046 29.460 0.382 0.000 1.108 51 W HN 0.544 nan 8.180 nan 0.000 0.567 52 H N 1.565 120.389 119.070 -0.410 0.000 2.395 52 H HA -0.125 4.433 4.556 0.002 0.000 0.299 52 H C 2.248 177.412 175.328 -0.274 0.000 1.070 52 H CA 2.038 57.737 56.048 -0.582 0.000 1.356 52 H CB 0.121 29.598 29.762 -0.474 0.000 1.401 52 H HN 0.291 nan 8.280 nan 0.000 0.524 53 I N -1.553 118.980 120.570 -0.061 0.000 3.001 53 I HA -0.029 4.142 4.170 0.002 0.000 0.268 53 I C 1.786 177.952 176.117 0.081 0.000 1.267 53 I CA 0.891 62.196 61.300 0.008 0.000 1.472 53 I CB 0.175 38.184 38.000 0.014 0.000 1.089 53 I HN -0.090 nan 8.210 nan 0.000 0.468 54 S N 0.948 116.698 115.700 0.082 0.000 2.483 54 S HA 0.235 4.706 4.470 0.002 0.000 0.221 54 S C 1.820 176.527 174.600 0.178 0.000 1.030 54 S CA 0.519 58.801 58.200 0.138 0.000 0.925 54 S CB 0.053 63.360 63.200 0.177 0.000 0.795 54 S HN 0.661 nan 8.310 nan 0.000 0.511 55 G N 2.020 110.859 108.800 0.066 0.000 3.279 55 G HA2 0.088 4.049 3.960 0.002 0.000 0.230 55 G HA3 0.088 4.049 3.960 0.002 0.000 0.230 55 G C 0.971 175.917 174.900 0.076 0.000 1.230 55 G CA 0.697 45.865 45.100 0.114 0.000 0.891 55 G HN 0.554 nan 8.290 nan 0.000 0.518 56 T N -4.493 110.125 114.554 0.106 0.000 3.022 56 T HA 0.032 4.383 4.350 0.002 0.000 0.250 56 T C 0.839 175.638 174.700 0.164 0.000 1.060 56 T CA -0.789 61.370 62.100 0.099 0.000 1.013 56 T CB 0.072 68.996 68.868 0.094 0.000 0.982 56 T HN 0.182 nan 8.240 nan 0.000 0.508 57 W N 3.368 124.682 121.300 0.023 0.000 2.293 57 W HA 0.349 5.011 4.660 0.002 0.000 0.342 57 W C -0.502 176.004 176.519 -0.023 0.000 1.274 57 W CA -0.040 57.315 57.345 0.018 0.000 1.290 57 W CB 0.283 29.762 29.460 0.031 0.000 1.176 57 W HN 0.070 nan 8.180 nan 0.000 0.570 58 D N 4.977 124.914 120.400 -0.771 0.000 2.389 58 D HA 0.053 4.695 4.640 0.002 0.000 0.256 58 D C 1.051 176.605 176.300 -1.244 0.000 1.239 58 D CA -0.424 53.120 54.000 -0.759 0.000 0.925 58 D CB 0.847 41.453 40.800 -0.323 0.000 1.145 58 D HN 0.556 nan 8.370 nan 0.000 0.542 59 K N 2.271 121.721 120.400 -1.584 0.000 2.366 59 K HA -0.238 4.083 4.320 0.002 0.000 0.202 59 K C 0.431 176.579 176.600 -0.753 0.000 1.045 59 K CA 1.407 56.864 56.287 -1.383 0.000 0.934 59 K CB -0.198 31.761 32.500 -0.902 0.000 0.746 59 K HN 0.447 nan 8.250 nan 0.000 0.470 60 H N 1.125 119.946 119.070 -0.416 0.000 2.343 60 H HA -0.047 4.510 4.556 0.002 0.000 0.303 60 H C 1.002 176.214 175.328 -0.194 0.000 1.068 60 H CA 1.548 57.452 56.048 -0.240 0.000 1.359 60 H CB 0.114 29.764 29.762 -0.187 0.000 1.402 60 H HN 0.622 nan 8.280 nan 0.000 0.515 61 D N -1.630 118.714 120.400 -0.093 0.000 2.479 61 D HA 0.028 4.669 4.640 0.002 0.000 0.218 61 D C 0.166 176.420 176.300 -0.077 0.000 1.177 61 D CA -0.238 53.721 54.000 -0.069 0.000 0.830 61 D CB -0.199 40.577 40.800 -0.041 0.000 1.014 61 D HN 0.063 nan 8.370 nan 0.000 0.503 62 N N 0.158 118.769 118.700 -0.149 0.000 2.732 62 N HA -0.180 4.561 4.740 0.002 0.000 0.250 62 N C -0.544 175.081 175.510 0.192 0.000 1.097 62 N CA 1.375 54.467 53.050 0.069 0.000 0.812 62 N CB -1.674 36.881 38.487 0.113 0.000 1.148 62 N HN 0.641 nan 8.380 nan 0.000 0.572 63 T N -2.988 111.593 114.554 0.046 0.000 2.828 63 T HA 0.578 4.929 4.350 0.002 0.000 0.290 63 T C 1.289 176.125 174.700 0.227 0.000 1.019 63 T CA 0.233 62.420 62.100 0.144 0.000 1.031 63 T CB 1.429 70.335 68.868 0.064 0.000 1.001 63 T HN 0.911 nan 8.240 nan 0.000 0.531 64 G N 0.150 109.103 108.800 0.256 0.000 2.601 64 G HA2 0.328 4.290 3.960 0.002 0.000 0.261 64 G HA3 0.328 4.290 3.960 0.002 0.000 0.261 64 G C 0.367 175.496 174.900 0.382 0.000 1.289 64 G CA 0.039 45.304 45.100 0.275 0.000 0.920 64 G HN 2.774 nan 8.290 nan 0.000 0.571 65 G N -3.091 105.904 108.800 0.326 0.000 2.707 65 G HA2 0.334 4.295 3.960 0.002 0.000 0.686 65 G HA3 0.334 4.295 3.960 0.002 0.000 0.686 65 G C 1.065 176.045 174.900 0.134 0.000 1.315 65 G CA 1.017 46.240 45.100 0.205 0.000 0.832 65 G HN 2.445 nan 8.290 nan 0.000 0.573 66 S N -1.008 114.739 115.700 0.077 0.000 2.489 66 S HA -0.049 4.422 4.470 0.002 0.000 0.228 66 S C 1.827 176.498 174.600 0.119 0.000 0.995 66 S CA 1.586 59.857 58.200 0.118 0.000 0.934 66 S CB -0.292 62.969 63.200 0.102 0.000 0.771 66 S HN 1.278 nan 8.310 nan 0.000 0.522 67 Y N 3.070 123.308 120.300 -0.105 0.000 2.002 67 Y HA -0.198 4.354 4.550 0.002 0.000 0.268 67 Y C 2.384 178.232 175.900 -0.085 0.000 1.177 67 Y CA 1.889 59.890 58.100 -0.164 0.000 1.111 67 Y CB -1.006 37.219 38.460 -0.390 0.000 0.952 67 Y HN 0.366 nan 8.280 nan 0.000 0.491 68 G N -1.382 107.476 108.800 0.098 0.000 2.848 68 G HA2 0.170 4.132 3.960 0.002 0.000 0.208 68 G HA3 0.170 4.132 3.960 0.002 0.000 0.208 68 G C 1.237 176.197 174.900 0.100 0.000 1.152 68 G CA 0.339 45.486 45.100 0.078 0.000 0.789 68 G HN 0.972 nan 8.290 nan 0.000 0.531 69 G N 0.665 109.549 108.800 0.139 0.000 2.361 69 G HA2 -0.349 3.612 3.960 0.002 0.000 0.294 69 G HA3 -0.349 3.612 3.960 0.002 0.000 0.294 69 G C 1.266 176.319 174.900 0.256 0.000 1.004 69 G CA 1.443 46.687 45.100 0.241 0.000 0.870 69 G HN 1.022 nan 8.290 nan 0.000 0.510 70 T N -3.229 111.487 114.554 0.270 0.000 3.025 70 T HA -0.181 4.170 4.350 0.002 0.000 0.270 70 T C 1.809 176.672 174.700 0.272 0.000 1.126 70 T CA 1.451 63.735 62.100 0.307 0.000 1.105 70 T CB -0.214 68.885 68.868 0.384 0.000 0.884 70 T HN 0.775 nan 8.240 nan 0.000 0.522 71 Y N 3.392 123.813 120.300 0.202 0.000 2.384 71 Y HA -0.186 4.366 4.550 0.002 0.000 0.289 71 Y C 2.410 178.370 175.900 0.100 0.000 1.152 71 Y CA 1.291 59.465 58.100 0.124 0.000 1.258 71 Y CB -0.363 38.056 38.460 -0.067 0.000 0.979 71 Y HN 0.294 nan 8.280 nan 0.000 0.549 72 R N -0.724 119.771 120.500 -0.008 0.000 2.285 72 R HA -0.052 4.290 4.340 0.002 0.000 0.213 72 R C -0.586 175.443 176.300 -0.452 0.000 1.068 72 R CA 0.286 56.221 56.100 -0.275 0.000 1.004 72 R CB -0.736 29.488 30.300 -0.126 0.000 0.873 72 R HN 0.215 nan 8.270 nan 0.000 0.467 73 F N 1.576 121.466 119.950 -0.101 0.000 2.399 73 F HA 0.362 4.890 4.527 0.002 0.000 0.328 73 F C 1.503 177.246 175.800 -0.094 0.000 1.084 73 F CA -1.203 56.746 58.000 -0.086 0.000 1.053 73 F CB 1.284 40.281 39.000 -0.006 0.000 1.209 73 F HN -0.306 nan 8.300 nan 0.000 0.502 74 K N 1.036 121.520 120.400 0.139 0.000 2.015 74 K HA -0.295 4.026 4.320 0.002 0.000 0.220 74 K C 2.080 178.746 176.600 0.110 0.000 1.055 74 K CA 2.226 58.571 56.287 0.097 0.000 0.951 74 K CB -0.202 32.339 32.500 0.069 0.000 0.725 74 K HN 0.561 nan 8.250 nan 0.000 0.449 75 K N 1.252 121.711 120.400 0.098 0.000 2.052 75 K HA -0.292 4.029 4.320 0.002 0.000 0.215 75 K C 2.158 178.810 176.600 0.087 0.000 1.053 75 K CA 2.237 58.571 56.287 0.077 0.000 0.934 75 K CB -0.102 32.433 32.500 0.058 0.000 0.717 75 K HN 0.236 nan 8.250 nan 0.000 0.450 76 E N -0.754 119.519 120.200 0.121 0.000 2.072 76 E HA -0.167 4.185 4.350 0.002 0.000 0.190 76 E C 1.941 178.583 176.600 0.070 0.000 0.982 76 E CA 0.788 57.262 56.400 0.123 0.000 0.803 76 E CB -0.205 29.608 29.700 0.188 0.000 0.755 76 E HN 0.377 nan 8.360 nan 0.000 0.453 77 F N 2.001 121.799 119.950 -0.253 0.000 2.216 77 F HA -0.099 4.429 4.527 0.002 0.000 0.300 77 F C 1.571 177.272 175.800 -0.165 0.000 1.085 77 F CA 1.261 58.991 58.000 -0.450 0.000 1.326 77 F CB 0.058 38.660 39.000 -0.663 0.000 1.027 77 F HN 0.056 nan 8.300 nan 0.000 0.497 78 N N 0.413 119.110 118.700 -0.005 0.000 2.461 78 N HA -0.083 4.659 4.740 0.002 0.000 0.188 78 N C -0.160 175.330 175.510 -0.034 0.000 1.134 78 N CA 0.274 53.300 53.050 -0.040 0.000 0.878 78 N CB -0.615 37.884 38.487 0.019 0.000 0.972 78 N HN 0.264 nan 8.380 nan 0.000 0.456 79 D N 2.174 122.567 120.400 -0.013 0.000 2.520 79 D HA -0.011 4.630 4.640 0.002 0.000 0.243 79 D C -1.327 174.975 176.300 0.003 0.000 1.160 79 D CA -1.493 52.516 54.000 0.014 0.000 0.877 79 D CB 1.355 42.180 40.800 0.043 0.000 1.150 79 D HN 0.049 nan 8.370 nan 0.000 0.494 80 P HA -0.106 nan 4.420 nan 0.000 0.218 80 P C 0.992 178.316 177.300 0.039 0.000 1.148 80 P CA 0.915 64.025 63.100 0.016 0.000 0.822 80 P CB 0.138 31.851 31.700 0.022 0.000 0.784 81 S N -0.670 115.061 115.700 0.052 0.000 2.507 81 S HA -0.045 4.426 4.470 0.002 0.000 0.235 81 S C 1.447 176.158 174.600 0.185 0.000 0.988 81 S CA 0.706 58.966 58.200 0.099 0.000 0.944 81 S CB -0.792 62.427 63.200 0.031 0.000 0.762 81 S HN 0.201 nan 8.310 nan 0.000 0.526 82 N N 1.769 120.531 118.700 0.103 0.000 2.398 82 N HA 0.262 5.003 4.740 0.002 0.000 0.188 82 N C 0.413 175.895 175.510 -0.047 0.000 1.122 82 N CA 0.140 53.233 53.050 0.072 0.000 0.866 82 N CB -0.284 38.264 38.487 0.102 0.000 0.970 82 N HN 0.408 nan 8.380 nan 0.000 0.462 83 A N 0.173 122.973 122.820 -0.034 0.000 2.598 83 A HA 0.331 4.652 4.320 0.002 0.000 0.239 83 A C 1.560 179.098 177.584 -0.077 0.000 1.032 83 A CA 1.082 53.084 52.037 -0.059 0.000 0.760 83 A CB -0.510 18.482 19.000 -0.014 0.000 0.946 83 A HN 0.508 nan 8.150 nan 0.000 0.512 84 G N 1.147 109.893 108.800 -0.091 0.000 2.284 84 G HA2 -0.282 3.679 3.960 0.002 0.000 0.230 84 G HA3 -0.282 3.679 3.960 0.002 0.000 0.230 84 G C 0.952 175.815 174.900 -0.061 0.000 1.021 84 G CA 0.432 45.479 45.100 -0.087 0.000 0.619 84 G HN 0.851 nan 8.290 nan 0.000 0.510 85 L N 1.416 122.579 121.223 -0.100 0.000 2.201 85 L HA -0.098 4.243 4.340 0.002 0.000 0.212 85 L C 3.084 179.990 176.870 0.061 0.000 1.105 85 L CA 2.039 56.827 54.840 -0.086 0.000 0.775 85 L CB -0.578 41.362 42.059 -0.199 0.000 0.913 85 L HN 0.619 nan 8.230 nan 0.000 0.440 86 Q N -0.308 119.504 119.800 0.019 0.000 2.197 86 Q HA -0.217 4.125 4.340 0.002 0.000 0.207 86 Q C 1.666 177.853 176.000 0.313 0.000 0.984 86 Q CA 1.573 57.489 55.803 0.188 0.000 0.869 86 Q CB -0.444 28.296 28.738 0.004 0.000 0.906 86 Q HN 0.476 nan 8.270 nan 0.000 0.426 87 N N 0.534 119.360 118.700 0.210 0.000 2.309 87 N HA -0.082 4.659 4.740 0.002 0.000 0.182 87 N C 1.847 177.491 175.510 0.224 0.000 1.018 87 N CA 1.357 54.553 53.050 0.243 0.000 0.876 87 N CB -0.361 38.278 38.487 0.252 0.000 0.972 87 N HN 0.473 nan 8.380 nan 0.000 0.434 88 G N -0.011 108.902 108.800 0.188 0.000 2.403 88 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 88 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 88 G C 1.368 176.401 174.900 0.223 0.000 1.154 88 G CA -0.010 45.160 45.100 0.118 0.000 0.784 88 G HN 0.237 nan 8.290 nan 0.000 0.538 89 F N 1.747 121.804 119.950 0.179 0.000 2.075 89 F HA 0.006 4.534 4.527 0.002 0.000 0.297 89 F C 2.690 178.612 175.800 0.204 0.000 1.113 89 F CA 1.805 59.972 58.000 0.278 0.000 1.218 89 F CB -0.075 39.216 39.000 0.485 0.000 0.984 89 F HN 0.026 nan 8.300 nan 0.000 0.472 90 K N -0.733 119.875 120.400 0.346 0.000 2.152 90 K HA -0.225 4.096 4.320 0.002 0.000 0.206 90 K C 2.068 178.644 176.600 -0.040 0.000 1.048 90 K CA 1.754 58.121 56.287 0.133 0.000 0.933 90 K CB -0.663 31.950 32.500 0.189 0.000 0.721 90 K HN 0.356 nan 8.250 nan 0.000 0.447 91 F N 1.746 121.556 119.950 -0.233 0.000 2.102 91 F HA -0.163 4.365 4.527 0.002 0.000 0.298 91 F C 1.722 177.332 175.800 -0.317 0.000 1.105 91 F CA 1.360 59.095 58.000 -0.442 0.000 1.239 91 F CB -0.121 38.426 39.000 -0.754 0.000 0.991 91 F HN -0.125 nan 8.300 nan 0.000 0.474 92 L N 0.313 121.531 121.223 -0.008 0.000 2.275 92 L HA -0.114 4.227 4.340 0.002 0.000 0.215 92 L C 2.801 179.525 176.870 -0.243 0.000 1.119 92 L CA 1.078 55.858 54.840 -0.101 0.000 0.790 92 L CB -1.683 40.380 42.059 0.008 0.000 0.919 92 L HN 0.382 nan 8.230 nan 0.000 0.443 93 E N 1.652 121.660 120.200 -0.318 0.000 2.072 93 E HA -0.286 4.065 4.350 0.002 0.000 0.218 93 E C -0.038 176.451 176.600 -0.185 0.000 1.051 93 E CA 2.281 58.508 56.400 -0.289 0.000 0.880 93 E CB -2.769 26.732 29.700 -0.332 0.000 0.783 93 E HN 0.415 nan 8.360 nan 0.000 0.473 94 P HA -0.026 nan 4.420 nan 0.000 0.220 94 P C 1.462 178.672 177.300 -0.151 0.000 1.148 94 P CA 1.194 64.187 63.100 -0.178 0.000 0.803 94 P CB -0.133 31.436 31.700 -0.220 0.000 0.782 95 I N -1.218 119.255 120.570 -0.162 0.000 2.286 95 I HA -0.192 3.979 4.170 0.002 0.000 0.245 95 I C 2.702 178.855 176.117 0.059 0.000 1.104 95 I CA 1.217 62.487 61.300 -0.051 0.000 1.397 95 I CB -0.774 37.167 38.000 -0.098 0.000 1.072 95 I HN 0.020 nan 8.210 nan 0.000 0.417 96 H N 0.861 119.839 119.070 -0.153 0.000 2.421 96 H HA -0.136 4.421 4.556 0.002 0.000 0.298 96 H C 2.076 177.303 175.328 -0.168 0.000 1.087 96 H CA 0.940 56.882 56.048 -0.176 0.000 1.330 96 H CB 0.307 29.937 29.762 -0.220 0.000 1.388 96 H HN 0.186 nan 8.280 nan 0.000 0.526 97 K N 0.294 120.653 120.400 -0.068 0.000 2.147 97 K HA -0.171 4.150 4.320 0.002 0.000 0.205 97 K C 1.968 178.455 176.600 -0.187 0.000 1.049 97 K CA 1.298 57.495 56.287 -0.151 0.000 0.936 97 K CB 0.084 32.499 32.500 -0.141 0.000 0.722 97 K HN 0.423 nan 8.250 nan 0.000 0.446 98 E N -0.560 119.512 120.200 -0.214 0.000 2.170 98 E HA -0.049 4.303 4.350 0.002 0.000 0.191 98 E C -0.443 175.776 176.600 -0.635 0.000 0.981 98 E CA 0.526 56.644 56.400 -0.471 0.000 0.830 98 E CB 0.359 29.663 29.700 -0.660 0.000 0.775 98 E HN 0.072 nan 8.360 nan 0.000 0.470 99 F N 0.191 119.990 119.950 -0.252 0.000 2.531 99 F HA 0.317 4.845 4.527 0.002 0.000 0.333 99 F C -2.030 173.418 175.800 -0.586 0.000 1.292 99 F CA -2.357 55.350 58.000 -0.487 0.000 1.184 99 F CB 1.429 40.012 39.000 -0.695 0.000 1.426 99 F HN -0.053 nan 8.300 nan 0.000 0.559 100 P HA -0.137 nan 4.420 nan 0.000 0.228 100 P C 1.302 178.540 177.300 -0.103 0.000 1.151 100 P CA 1.125 64.098 63.100 -0.212 0.000 0.770 100 P CB -0.112 31.489 31.700 -0.166 0.000 0.786 101 W N -1.059 120.278 121.300 0.062 0.000 3.047 101 W HA 0.293 4.955 4.660 0.002 0.000 0.250 101 W C 0.402 176.987 176.519 0.110 0.000 1.314 101 W CA -0.641 56.739 57.345 0.059 0.000 1.540 101 W CB -1.045 28.435 29.460 0.032 0.000 1.127 101 W HN -0.123 nan 8.180 nan 0.000 0.679 102 I N 3.884 124.295 120.570 -0.265 0.000 2.529 102 I HA 0.044 4.216 4.170 0.002 0.000 0.284 102 I C 1.070 177.237 176.117 0.084 0.000 1.082 102 I CA -0.026 61.190 61.300 -0.139 0.000 1.406 102 I CB 1.047 38.712 38.000 -0.558 0.000 1.405 102 I HN -0.111 nan 8.210 nan 0.000 0.548 103 S N 4.195 119.971 115.700 0.127 0.000 2.624 103 S HA 0.196 4.667 4.470 0.002 0.000 0.263 103 S C 1.087 175.591 174.600 -0.160 0.000 1.287 103 S CA -0.372 57.851 58.200 0.037 0.000 0.990 103 S CB 1.448 64.643 63.200 -0.009 0.000 0.950 103 S HN 0.724 nan 8.310 nan 0.000 0.561 104 S N 1.409 116.968 115.700 -0.235 0.000 2.348 104 S HA -0.023 4.448 4.470 0.002 0.000 0.221 104 S C 2.189 176.375 174.600 -0.689 0.000 1.033 104 S CA 1.229 59.041 58.200 -0.647 0.000 1.010 104 S CB -1.316 61.573 63.200 -0.518 0.000 0.891 104 S HN 0.961 nan 8.310 nan 0.000 0.442 105 G N 1.859 110.502 108.800 -0.261 0.000 2.450 105 G HA2 -0.242 3.719 3.960 0.002 0.000 0.220 105 G HA3 -0.242 3.719 3.960 0.002 0.000 0.220 105 G C 0.979 175.898 174.900 0.032 0.000 1.130 105 G CA 1.153 46.231 45.100 -0.037 0.000 0.760 105 G HN 0.381 nan 8.290 nan 0.000 0.557 106 D N -0.089 120.325 120.400 0.024 0.000 2.117 106 D HA -0.067 4.575 4.640 0.002 0.000 0.198 106 D C 2.358 178.752 176.300 0.156 0.000 0.982 106 D CA 0.440 54.616 54.000 0.292 0.000 0.828 106 D CB -0.337 40.745 40.800 0.469 0.000 0.967 106 D HN 0.246 nan 8.370 nan 0.000 0.464 107 L N 0.059 121.177 121.223 -0.176 0.000 2.027 107 L HA -0.112 4.229 4.340 0.002 0.000 0.206 107 L C 1.968 178.767 176.870 -0.117 0.000 1.074 107 L CA 1.477 56.137 54.840 -0.300 0.000 0.745 107 L CB -0.692 40.990 42.059 -0.628 0.000 0.898 107 L HN -0.128 nan 8.230 nan 0.000 0.433 108 F N 0.180 120.107 119.950 -0.037 0.000 2.091 108 F HA -0.238 4.291 4.527 0.002 0.000 0.299 108 F C 2.986 178.803 175.800 0.029 0.000 1.103 108 F CA 1.341 59.343 58.000 0.004 0.000 1.228 108 F CB -1.804 37.225 39.000 0.047 0.000 0.984 108 F HN 0.385 nan 8.300 nan 0.000 0.477 109 S N 0.220 116.097 115.700 0.296 0.000 2.368 109 S HA -0.161 4.310 4.470 0.002 0.000 0.224 109 S C 2.020 176.712 174.600 0.153 0.000 1.029 109 S CA 1.041 59.404 58.200 0.271 0.000 0.988 109 S CB -1.059 62.363 63.200 0.371 0.000 0.838 109 S HN 0.306 nan 8.310 nan 0.000 0.462 110 L N 2.563 123.759 121.223 -0.044 0.000 2.141 110 L HA 0.239 4.580 4.340 0.002 0.000 0.209 110 L C 2.360 179.082 176.870 -0.246 0.000 1.094 110 L CA 1.737 56.304 54.840 -0.455 0.000 0.763 110 L CB -1.232 40.317 42.059 -0.850 0.000 0.908 110 L HN 0.382 nan 8.230 nan 0.000 0.437 111 G N -0.773 107.953 108.800 -0.123 0.000 2.440 111 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 111 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 111 G C 1.510 176.387 174.900 -0.038 0.000 1.154 111 G CA 0.568 45.609 45.100 -0.098 0.000 0.767 111 G HN 0.577 nan 8.290 nan 0.000 0.552 112 G N 0.291 109.143 108.800 0.087 0.000 2.418 112 G HA2 -0.132 3.830 3.960 0.002 0.000 0.217 112 G HA3 -0.132 3.830 3.960 0.002 0.000 0.217 112 G C 1.768 176.822 174.900 0.255 0.000 1.158 112 G CA 1.164 46.403 45.100 0.232 0.000 0.771 112 G HN 0.323 nan 8.290 nan 0.000 0.545 113 V N 1.018 121.062 119.914 0.216 0.000 2.358 113 V HA -0.163 3.958 4.120 0.002 0.000 0.246 113 V C 3.169 179.319 176.094 0.094 0.000 1.047 113 V CA 2.324 64.762 62.300 0.230 0.000 1.035 113 V CB -0.824 31.132 31.823 0.222 0.000 0.658 113 V HN 0.396 nan 8.190 nan 0.000 0.452 114 T N 0.330 114.828 114.554 -0.093 0.000 2.788 114 T HA -0.130 4.221 4.350 0.002 0.000 0.268 114 T C 2.054 176.630 174.700 -0.207 0.000 1.044 114 T CA 1.431 63.321 62.100 -0.351 0.000 1.139 114 T CB -0.401 68.042 68.868 -0.710 0.000 0.867 114 T HN 0.562 nan 8.240 nan 0.000 0.454 115 A N 1.352 124.093 122.820 -0.132 0.000 1.851 115 A HA -0.092 4.230 4.320 0.002 0.000 0.216 115 A C 2.600 180.134 177.584 -0.083 0.000 1.195 115 A CA 1.709 53.689 52.037 -0.095 0.000 0.622 115 A CB -1.244 17.723 19.000 -0.055 0.000 0.831 115 A HN 0.321 nan 8.150 nan 0.000 0.444 116 V N 0.361 120.215 119.914 -0.100 0.000 2.282 116 V HA -0.376 3.746 4.120 0.002 0.000 0.249 116 V C 2.728 178.647 176.094 -0.292 0.000 1.057 116 V CA 2.467 64.598 62.300 -0.281 0.000 1.032 116 V CB -1.052 30.517 31.823 -0.424 0.000 0.645 116 V HN 0.663 nan 8.190 nan 0.000 0.447 117 Q N -0.748 118.968 119.800 -0.140 0.000 2.079 117 Q HA -0.176 4.166 4.340 0.002 0.000 0.200 117 Q C 2.154 178.152 176.000 -0.003 0.000 0.974 117 Q CA 1.149 56.919 55.803 -0.055 0.000 0.840 117 Q CB -0.223 28.593 28.738 0.129 0.000 0.898 117 Q HN 0.584 nan 8.270 nan 0.000 0.430 118 E N 0.187 120.387 120.200 0.000 0.000 2.478 118 E HA -0.015 4.336 4.350 0.002 0.000 0.198 118 E C 1.093 177.700 176.600 0.012 0.000 1.046 118 E CA 0.572 56.983 56.400 0.018 0.000 0.870 118 E CB 0.102 29.792 29.700 -0.017 0.000 0.818 118 E HN 0.395 nan 8.360 nan 0.000 0.527 119 M N -0.198 119.395 119.600 -0.011 0.000 2.551 119 M HA 0.047 4.528 4.480 0.002 0.000 0.252 119 M C -0.254 176.078 176.300 0.053 0.000 1.219 119 M CA 0.238 55.556 55.300 0.031 0.000 0.978 119 M CB 0.224 32.857 32.600 0.055 0.000 1.533 119 M HN -0.076 nan 8.290 nan 0.000 0.474 120 Q N -1.357 118.455 119.800 0.020 0.000 2.465 120 Q HA -0.141 4.201 4.340 0.002 0.000 0.248 120 Q C 0.531 176.506 176.000 -0.041 0.000 0.819 120 Q CA 0.274 56.105 55.803 0.046 0.000 1.219 120 Q CB -2.051 26.757 28.738 0.117 0.000 1.472 120 Q HN 0.760 nan 8.270 nan 0.000 0.630 121 G N 1.038 109.655 108.800 -0.305 0.000 2.486 121 G HA2 0.427 4.388 3.960 0.002 0.000 0.272 121 G HA3 0.427 4.388 3.960 0.002 0.000 0.272 121 G C -2.190 172.265 174.900 -0.741 0.000 1.426 121 G CA -0.410 44.155 45.100 -0.891 0.000 1.058 121 G HN 0.098 nan 8.290 nan 0.000 0.531 122 P HA 0.335 nan 4.420 nan 0.000 0.283 122 P C -0.779 176.372 177.300 -0.249 0.000 1.271 122 P CA -0.788 62.035 63.100 -0.462 0.000 0.841 122 P CB 1.298 32.739 31.700 -0.433 0.000 1.122 123 K N 0.907 121.252 120.400 -0.091 0.000 2.295 123 K HA 0.343 4.664 4.320 0.002 0.000 0.270 123 K C 0.135 176.730 176.600 -0.009 0.000 1.011 123 K CA -0.224 56.048 56.287 -0.025 0.000 0.953 123 K CB 0.152 32.652 32.500 0.001 0.000 0.956 123 K HN 0.422 nan 8.250 nan 0.000 0.477 124 I N 4.527 125.135 120.570 0.063 0.000 2.411 124 I HA 0.221 4.392 4.170 0.002 0.000 0.284 124 I C -2.298 173.898 176.117 0.132 0.000 1.012 124 I CA -2.759 58.610 61.300 0.115 0.000 1.119 124 I CB 1.229 39.370 38.000 0.235 0.000 1.261 124 I HN 0.159 nan 8.210 nan 0.000 0.448 125 P HA 0.108 nan 4.420 nan 0.000 0.271 125 P C -1.015 176.346 177.300 0.101 0.000 1.216 125 P CA 0.105 63.214 63.100 0.015 0.000 0.776 125 P CB 0.846 32.502 31.700 -0.074 0.000 0.881 126 W N 3.941 125.174 121.300 -0.111 0.000 3.032 126 W HA 0.501 5.162 4.660 0.002 0.000 0.335 126 W C -1.071 175.320 176.519 -0.214 0.000 1.154 126 W CA -0.690 56.615 57.345 -0.067 0.000 1.204 126 W CB 1.882 31.452 29.460 0.185 0.000 1.416 126 W HN 0.219 nan 8.180 nan 0.000 0.521 127 R N 3.815 123.671 120.500 -1.074 0.000 2.637 127 R HA 0.627 4.968 4.340 0.002 0.000 0.291 127 R C -0.274 174.967 176.300 -1.765 0.000 0.963 127 R CA -0.721 54.659 56.100 -1.201 0.000 0.901 127 R CB 1.269 30.972 30.300 -0.994 0.000 1.160 127 R HN 0.654 nan 8.270 nan 0.000 0.457 128 C N -0.820 117.687 119.300 -1.321 0.000 2.328 128 C HA 0.940 5.401 4.460 0.002 0.000 0.378 128 C C 1.358 176.180 174.990 -0.279 0.000 1.249 128 C CA 0.391 58.877 59.018 -0.886 0.000 2.204 128 C CB 0.638 28.024 27.740 -0.590 0.000 2.218 128 C HN 1.030 nan 8.230 nan 0.000 0.564 129 G N 0.055 108.819 108.800 -0.061 0.000 2.260 129 G HA2 -0.101 3.861 3.960 0.002 0.000 0.179 129 G HA3 -0.101 3.861 3.960 0.002 0.000 0.179 129 G C 0.056 174.906 174.900 -0.083 0.000 1.002 129 G CA -0.390 44.713 45.100 0.005 0.000 0.677 129 G HN 0.914 nan 8.290 nan 0.000 0.486 130 R N 0.184 120.594 120.500 -0.149 0.000 2.623 130 R HA 0.457 4.798 4.340 0.002 0.000 0.271 130 R C -0.205 175.776 176.300 -0.531 0.000 1.043 130 R CA 0.248 56.110 56.100 -0.398 0.000 1.083 130 R CB 1.156 31.330 30.300 -0.209 0.000 0.974 130 R HN 0.089 nan 8.270 nan 0.000 0.436 131 V N 2.892 122.154 119.914 -1.087 0.000 2.540 131 V HA 0.096 4.217 4.120 0.002 0.000 0.302 131 V C -0.594 175.285 176.094 -0.358 0.000 1.035 131 V CA -1.012 60.956 62.300 -0.553 0.000 0.873 131 V CB 1.937 33.550 31.823 -0.351 0.000 0.992 131 V HN 0.674 nan 8.190 nan 0.000 0.428 132 D N 3.156 123.478 120.400 -0.131 0.000 2.458 132 D HA 0.344 4.985 4.640 0.002 0.000 0.243 132 D C 0.540 176.878 176.300 0.064 0.000 1.146 132 D CA 0.457 54.440 54.000 -0.027 0.000 0.877 132 D CB 0.937 41.735 40.800 -0.004 0.000 1.176 132 D HN 0.778 nan 8.370 nan 0.000 0.461 133 T N -0.701 113.946 114.554 0.154 0.000 2.932 133 T HA 0.679 5.030 4.350 0.002 0.000 0.289 133 T C -2.679 172.218 174.700 0.328 0.000 1.039 133 T CA -2.230 60.005 62.100 0.225 0.000 1.024 133 T CB 1.762 70.782 68.868 0.253 0.000 1.090 133 T HN -0.037 nan 8.240 nan 0.000 0.496 134 P HA 0.175 nan 4.420 nan 0.000 0.270 134 P C 0.817 178.073 177.300 -0.074 0.000 1.223 134 P CA -0.312 62.888 63.100 0.167 0.000 0.785 134 P CB 0.511 32.246 31.700 0.060 0.000 0.923 135 E N 0.759 120.534 120.200 -0.708 0.000 2.187 135 E HA -0.303 4.048 4.350 0.002 0.000 0.199 135 E C 1.454 177.747 176.600 -0.512 0.000 1.004 135 E CA 1.768 57.323 56.400 -1.408 0.000 0.813 135 E CB -0.255 28.574 29.700 -1.453 0.000 0.736 135 E HN 0.347 nan 8.360 nan 0.000 0.468 136 D N -1.140 119.108 120.400 -0.254 0.000 2.149 136 D HA -0.151 4.490 4.640 0.002 0.000 0.198 136 D C 2.011 178.292 176.300 -0.032 0.000 0.990 136 D CA 1.699 55.635 54.000 -0.106 0.000 0.839 136 D CB -0.446 40.324 40.800 -0.050 0.000 0.948 136 D HN 0.620 nan 8.370 nan 0.000 0.460 137 T N -2.671 111.895 114.554 0.020 0.000 3.160 137 T HA 0.023 4.374 4.350 0.002 0.000 0.257 137 T C 0.945 175.725 174.700 0.132 0.000 1.147 137 T CA 0.283 62.445 62.100 0.104 0.000 1.064 137 T CB -0.351 68.620 68.868 0.172 0.000 0.949 137 T HN 0.135 nan 8.240 nan 0.000 0.526 138 T N 5.389 120.009 114.554 0.111 0.000 2.853 138 T HA 0.304 4.655 4.350 0.002 0.000 0.298 138 T C -2.277 172.489 174.700 0.110 0.000 0.978 138 T CA -0.941 61.255 62.100 0.159 0.000 1.152 138 T CB 0.749 69.708 68.868 0.152 0.000 0.914 138 T HN 0.325 nan 8.240 nan 0.000 0.539 139 P HA 0.292 nan 4.420 nan 0.000 0.274 139 P C -0.404 176.939 177.300 0.072 0.000 1.231 139 P CA -0.536 62.618 63.100 0.090 0.000 0.790 139 P CB 0.600 32.359 31.700 0.098 0.000 0.951 140 D N 0.243 120.673 120.400 0.051 0.000 2.363 140 D HA 0.104 4.746 4.640 0.002 0.000 0.240 140 D C 0.543 176.871 176.300 0.046 0.000 1.236 140 D CA 0.207 54.232 54.000 0.043 0.000 0.927 140 D CB 0.030 40.848 40.800 0.031 0.000 1.150 140 D HN 0.344 nan 8.370 nan 0.000 0.458 141 N N -0.640 118.085 118.700 0.041 0.000 2.354 141 N HA 0.378 5.119 4.740 0.002 0.000 0.246 141 N C 0.894 176.426 175.510 0.037 0.000 1.285 141 N CA -0.063 53.010 53.050 0.038 0.000 0.925 141 N CB 0.647 39.154 38.487 0.034 0.000 1.174 141 N HN 0.573 nan 8.380 nan 0.000 0.478 142 G N -0.352 108.469 108.800 0.035 0.000 2.176 142 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 142 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 142 G C 0.650 175.591 174.900 0.068 0.000 0.986 142 G CA -0.256 44.873 45.100 0.048 0.000 0.643 142 G HN 0.560 nan 8.290 nan 0.000 0.522 143 R N -0.482 120.052 120.500 0.057 0.000 2.317 143 R HA 0.384 4.725 4.340 0.002 0.000 0.208 143 R C 0.733 177.134 176.300 0.168 0.000 0.914 143 R CA 0.070 56.225 56.100 0.093 0.000 1.060 143 R CB 0.203 30.535 30.300 0.054 0.000 1.015 143 R HN 0.391 nan 8.270 nan 0.000 0.498 144 L N 2.431 123.685 121.223 0.052 0.000 2.325 144 L HA 0.379 4.720 4.340 0.002 0.000 0.279 144 L C -1.994 174.815 176.870 -0.102 0.000 1.054 144 L CA -2.453 52.339 54.840 -0.081 0.000 0.804 144 L CB 0.807 42.623 42.059 -0.405 0.000 1.200 144 L HN -0.147 nan 8.230 nan 0.000 0.436 145 P HA 0.090 nan 4.420 nan 0.000 0.271 145 P C -1.173 176.078 177.300 -0.081 0.000 1.218 145 P CA -0.308 62.527 63.100 -0.441 0.000 0.780 145 P CB 0.699 31.885 31.700 -0.857 0.000 0.901 146 D N 0.670 121.070 120.400 -0.000 0.000 2.348 146 D HA 0.316 4.957 4.640 0.002 0.000 0.249 146 D C 0.848 177.104 176.300 -0.074 0.000 1.110 146 D CA -0.397 53.573 54.000 -0.050 0.000 0.967 146 D CB 1.290 42.006 40.800 -0.139 0.000 1.139 146 D HN 0.357 nan 8.370 nan 0.000 0.466 147 A N 0.597 123.404 122.820 -0.023 0.000 2.252 147 A HA -0.019 4.302 4.320 0.002 0.000 0.213 147 A C 0.761 178.337 177.584 -0.014 0.000 1.188 147 A CA -0.029 51.982 52.037 -0.044 0.000 0.863 147 A CB 0.109 18.992 19.000 -0.196 0.000 0.893 147 A HN 0.483 nan 8.150 nan 0.000 0.495 148 D N -0.232 120.180 120.400 0.020 0.000 2.676 148 D HA 0.228 4.870 4.640 0.002 0.000 0.239 148 D C 0.112 176.389 176.300 -0.038 0.000 1.213 148 D CA 0.126 54.160 54.000 0.056 0.000 0.835 148 D CB 0.111 40.964 40.800 0.088 0.000 1.009 148 D HN -0.071 nan 8.370 nan 0.000 0.479 149 K N 0.342 120.675 120.400 -0.111 0.000 2.279 149 K HA 0.469 4.790 4.320 0.002 0.000 0.238 149 K C -0.121 176.514 176.600 0.059 0.000 1.084 149 K CA -0.750 55.452 56.287 -0.143 0.000 0.885 149 K CB 0.947 33.113 32.500 -0.557 0.000 1.319 149 K HN 0.127 nan 8.250 nan 0.000 0.494 150 D N -1.542 118.945 120.400 0.144 0.000 2.650 150 D HA 0.418 5.059 4.640 0.002 0.000 0.255 150 D C 0.646 177.117 176.300 0.285 0.000 1.135 150 D CA -0.546 53.576 54.000 0.203 0.000 1.099 150 D CB 0.045 40.949 40.800 0.174 0.000 1.273 150 D HN 0.306 nan 8.370 nan 0.000 0.628 151 A N -0.323 122.654 122.820 0.261 0.000 1.958 151 A HA -0.055 4.266 4.320 0.002 0.000 0.221 151 A C 2.034 179.806 177.584 0.313 0.000 1.178 151 A CA 2.524 54.765 52.037 0.339 0.000 0.642 151 A CB -1.646 17.522 19.000 0.280 0.000 0.816 151 A HN 0.675 nan 8.150 nan 0.000 0.453 152 G N -2.228 106.712 108.800 0.233 0.000 2.421 152 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 152 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 152 G C 1.481 176.525 174.900 0.240 0.000 1.143 152 G CA 1.123 46.339 45.100 0.193 0.000 0.784 152 G HN 0.616 nan 8.290 nan 0.000 0.541 153 Y N 1.349 121.752 120.300 0.172 0.000 2.114 153 Y HA -0.154 4.397 4.550 0.002 0.000 0.284 153 Y C 2.808 178.861 175.900 0.254 0.000 1.143 153 Y CA 1.820 60.028 58.100 0.181 0.000 1.135 153 Y CB -0.461 38.086 38.460 0.145 0.000 0.980 153 Y HN 0.021 nan 8.280 nan 0.000 0.499 154 V N 1.191 121.339 119.914 0.391 0.000 2.252 154 V HA -0.387 3.734 4.120 0.002 0.000 0.249 154 V C 2.568 178.934 176.094 0.453 0.000 1.056 154 V CA 2.490 65.041 62.300 0.418 0.000 1.022 154 V CB -0.839 31.265 31.823 0.468 0.000 0.641 154 V HN 0.403 nan 8.190 nan 0.000 0.445 155 R N -0.467 120.282 120.500 0.415 0.000 2.083 155 R HA -0.183 4.158 4.340 0.002 0.000 0.237 155 R C 2.428 178.863 176.300 0.224 0.000 1.137 155 R CA 2.269 58.580 56.100 0.351 0.000 0.951 155 R CB -0.577 29.846 30.300 0.204 0.000 0.851 155 R HN 0.546 nan 8.270 nan 0.000 0.434 156 T N 0.560 115.191 114.554 0.128 0.000 2.708 156 T HA -0.170 4.181 4.350 0.002 0.000 0.266 156 T C 1.320 176.008 174.700 -0.019 0.000 1.037 156 T CA 1.533 63.656 62.100 0.039 0.000 1.146 156 T CB -0.382 68.489 68.868 0.005 0.000 0.865 156 T HN 0.292 nan 8.240 nan 0.000 0.435 157 F N 1.163 120.960 119.950 -0.254 0.000 2.069 157 F HA -0.103 4.426 4.527 0.002 0.000 0.298 157 F C 1.697 177.388 175.800 -0.182 0.000 1.113 157 F CA 1.301 59.096 58.000 -0.342 0.000 1.214 157 F CB -0.511 38.126 39.000 -0.605 0.000 0.978 157 F HN 0.093 nan 8.300 nan 0.000 0.474 158 F N 0.504 120.523 119.950 0.115 0.000 2.365 158 F HA -0.151 4.377 4.527 0.002 0.000 0.300 158 F C 2.463 178.242 175.800 -0.034 0.000 1.090 158 F CA 1.028 59.074 58.000 0.077 0.000 1.408 158 F CB -0.781 38.355 39.000 0.228 0.000 1.060 158 F HN 0.063 nan 8.300 nan 0.000 0.534 159 Q N 0.095 119.956 119.800 0.102 0.000 2.167 159 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 159 Q C 2.393 178.354 176.000 -0.065 0.000 0.970 159 Q CA 0.897 56.727 55.803 0.044 0.000 0.855 159 Q CB -0.437 28.319 28.738 0.029 0.000 0.911 159 Q HN 0.382 nan 8.270 nan 0.000 0.438 160 R N 0.202 120.584 120.500 -0.197 0.000 2.127 160 R HA -0.089 4.253 4.340 0.002 0.000 0.238 160 R C 1.471 177.623 176.300 -0.247 0.000 1.134 160 R CA 0.882 56.797 56.100 -0.309 0.000 0.975 160 R CB -0.006 30.026 30.300 -0.445 0.000 0.865 160 R HN 0.220 nan 8.270 nan 0.000 0.447 161 L N -0.109 121.083 121.223 -0.053 0.000 2.653 161 L HA 0.177 4.518 4.340 0.002 0.000 0.231 161 L C 0.018 177.080 176.870 0.321 0.000 1.153 161 L CA -0.026 54.969 54.840 0.259 0.000 0.933 161 L CB -0.117 42.153 42.059 0.352 0.000 1.175 161 L HN 0.268 nan 8.230 nan 0.000 0.473 162 N N -0.670 118.134 118.700 0.173 0.000 2.850 162 N HA -0.143 4.598 4.740 0.002 0.000 0.249 162 N C -0.168 175.427 175.510 0.142 0.000 1.060 162 N CA 0.670 53.817 53.050 0.161 0.000 0.825 162 N CB -0.298 38.324 38.487 0.226 0.000 1.132 162 N HN 0.148 nan 8.380 nan 0.000 0.564 163 M N 0.817 120.518 119.600 0.169 0.000 2.300 163 M HA 0.316 4.797 4.480 0.002 0.000 0.348 163 M C 0.649 177.016 176.300 0.111 0.000 1.151 163 M CA -0.550 54.822 55.300 0.120 0.000 1.046 163 M CB 1.144 33.803 32.600 0.097 0.000 1.647 163 M HN 0.174 nan 8.290 nan 0.000 0.451 164 N N 1.255 120.002 118.700 0.078 0.000 2.495 164 N HA 0.208 4.949 4.740 0.002 0.000 0.294 164 N C 0.184 175.762 175.510 0.114 0.000 1.276 164 N CA -0.390 52.714 53.050 0.089 0.000 0.973 164 N CB 0.286 38.813 38.487 0.066 0.000 1.143 164 N HN 0.369 nan 8.380 nan 0.000 0.589 165 D N -0.407 120.080 120.400 0.145 0.000 2.126 165 D HA -0.220 4.421 4.640 0.002 0.000 0.190 165 D C 1.755 178.174 176.300 0.200 0.000 1.001 165 D CA 1.574 55.729 54.000 0.258 0.000 0.841 165 D CB -0.244 40.659 40.800 0.171 0.000 0.949 165 D HN 0.643 nan 8.370 nan 0.000 0.446 166 R N 0.862 121.436 120.500 0.123 0.000 2.080 166 R HA -0.166 4.175 4.340 0.002 0.000 0.236 166 R C 2.127 178.499 176.300 0.120 0.000 1.137 166 R CA 1.696 57.865 56.100 0.116 0.000 0.943 166 R CB -0.039 30.321 30.300 0.100 0.000 0.846 166 R HN 0.235 nan 8.270 nan 0.000 0.431 167 E N -0.243 119.991 120.200 0.056 0.000 2.058 167 E HA -0.203 4.148 4.350 0.002 0.000 0.194 167 E C 2.076 178.611 176.600 -0.108 0.000 0.997 167 E CA 1.694 58.089 56.400 -0.007 0.000 0.801 167 E CB -0.159 29.524 29.700 -0.029 0.000 0.746 167 E HN 0.161 nan 8.360 nan 0.000 0.450 168 V N 1.225 121.019 119.914 -0.201 0.000 2.231 168 V HA -0.293 3.829 4.120 0.002 0.000 0.248 168 V C 2.411 178.338 176.094 -0.278 0.000 1.054 168 V CA 1.811 63.839 62.300 -0.453 0.000 1.015 168 V CB -0.556 31.048 31.823 -0.366 0.000 0.638 168 V HN 0.149 nan 8.190 nan 0.000 0.444 169 V N 0.133 119.992 119.914 -0.092 0.000 2.332 169 V HA -0.291 3.831 4.120 0.002 0.000 0.248 169 V C 2.668 178.988 176.094 0.377 0.000 1.055 169 V CA 2.093 64.449 62.300 0.093 0.000 1.038 169 V CB -1.231 30.677 31.823 0.143 0.000 0.651 169 V HN 0.587 nan 8.190 nan 0.000 0.450 170 A N -0.378 122.698 122.820 0.427 0.000 1.877 170 A HA -0.162 4.159 4.320 0.002 0.000 0.216 170 A C 2.233 180.115 177.584 0.497 0.000 1.186 170 A CA 1.824 54.180 52.037 0.532 0.000 0.620 170 A CB -0.541 18.642 19.000 0.304 0.000 0.822 170 A HN 0.493 nan 8.150 nan 0.000 0.443 171 L N -1.921 119.378 121.223 0.128 0.000 2.083 171 L HA -0.178 4.164 4.340 0.002 0.000 0.209 171 L C 2.720 179.520 176.870 -0.117 0.000 1.083 171 L CA 1.539 56.376 54.840 -0.005 0.000 0.752 171 L CB -0.347 41.538 42.059 -0.290 0.000 0.899 171 L HN 0.392 nan 8.230 nan 0.000 0.433 172 M N -0.005 119.429 119.600 -0.276 0.000 2.358 172 M HA -0.085 4.396 4.480 0.002 0.000 0.264 172 M C 1.926 177.633 176.300 -0.989 0.000 1.064 172 M CA 1.270 56.200 55.300 -0.617 0.000 1.093 172 M CB -0.668 31.634 32.600 -0.496 0.000 1.401 172 M HN 0.171 nan 8.290 nan 0.000 0.440 173 G N -0.973 107.500 108.800 -0.544 0.000 2.615 173 G HA2 -0.065 3.896 3.960 0.002 0.000 0.213 173 G HA3 -0.065 3.896 3.960 0.002 0.000 0.213 173 G C 1.413 175.905 174.900 -0.679 0.000 1.135 173 G CA 0.787 45.412 45.100 -0.793 0.000 0.772 173 G HN 0.608 nan 8.290 nan 0.000 0.542 174 A N -0.228 122.279 122.820 -0.522 0.000 2.119 174 A HA 0.069 4.391 4.320 0.002 0.000 0.217 174 A C 1.755 179.161 177.584 -0.297 0.000 1.153 174 A CA 0.768 52.564 52.037 -0.401 0.000 0.692 174 A CB -0.560 18.349 19.000 -0.152 0.000 0.799 174 A HN 0.597 nan 8.150 nan 0.000 0.458 175 H N -0.896 117.806 119.070 -0.612 0.000 2.560 175 H HA 0.042 4.600 4.556 0.002 0.000 0.283 175 H C 2.099 177.279 175.328 -0.246 0.000 1.028 175 H CA 0.205 55.981 56.048 -0.453 0.000 1.221 175 H CB 0.192 29.651 29.762 -0.505 0.000 1.363 175 H HN 0.590 nan 8.280 nan 0.000 0.594 176 A N 0.733 123.422 122.820 -0.218 0.000 2.167 176 A HA 0.062 4.383 4.320 0.002 0.000 0.214 176 A C 0.815 178.338 177.584 -0.101 0.000 1.151 176 A CA 0.196 52.161 52.037 -0.120 0.000 0.735 176 A CB -0.078 18.791 19.000 -0.218 0.000 0.802 176 A HN 0.162 nan 8.150 nan 0.000 0.467 177 L N -1.246 119.911 121.223 -0.109 0.000 2.343 177 L HA 0.620 4.961 4.340 0.002 0.000 0.275 177 L C 1.322 178.185 176.870 -0.012 0.000 1.056 177 L CA -0.017 54.794 54.840 -0.049 0.000 0.804 177 L CB 0.668 42.708 42.059 -0.032 0.000 1.203 177 L HN 0.480 nan 8.230 nan 0.000 0.440 178 G N 1.935 110.735 108.800 0.001 0.000 2.564 178 G HA2 -0.247 3.714 3.960 0.002 0.000 0.273 178 G HA3 -0.247 3.714 3.960 0.002 0.000 0.273 178 G C -0.551 174.321 174.900 -0.046 0.000 1.242 178 G CA 0.501 45.604 45.100 0.004 0.000 0.951 178 G HN 1.047 nan 8.290 nan 0.000 0.564 179 K N -1.746 118.609 120.400 -0.075 0.000 2.571 179 K HA 0.688 5.009 4.320 0.002 0.000 0.289 179 K C -0.189 176.247 176.600 -0.273 0.000 1.028 179 K CA -0.094 56.072 56.287 -0.202 0.000 0.895 179 K CB 1.111 33.423 32.500 -0.312 0.000 1.534 179 K HN 1.367 nan 8.250 nan 0.000 0.421 180 T N -1.123 113.249 114.554 -0.304 0.000 2.918 180 T HA 0.464 4.815 4.350 0.002 0.000 0.283 180 T C -0.747 173.712 174.700 -0.402 0.000 1.001 180 T CA -0.379 61.611 62.100 -0.184 0.000 1.041 180 T CB 0.540 69.377 68.868 -0.052 0.000 1.028 180 T HN 0.629 nan 8.240 nan 0.000 0.511 181 H N 1.110 120.183 119.070 0.004 0.000 2.924 181 H HA 0.405 4.962 4.556 0.002 0.000 0.333 181 H C 0.523 175.862 175.328 0.019 0.000 0.979 181 H CA -0.812 55.233 56.048 -0.004 0.000 1.326 181 H CB 1.464 31.220 29.762 -0.011 0.000 1.600 181 H HN 0.468 nan 8.280 nan 0.000 0.520 182 L N 2.491 123.769 121.223 0.091 0.000 2.021 182 L HA -0.233 4.108 4.340 0.002 0.000 0.215 182 L C 1.899 178.804 176.870 0.058 0.000 1.074 182 L CA 1.956 56.831 54.840 0.057 0.000 0.760 182 L CB -0.143 41.934 42.059 0.030 0.000 0.889 182 L HN 0.559 nan 8.230 nan 0.000 0.433 183 K N -1.066 119.377 120.400 0.071 0.000 2.148 183 K HA -0.119 4.202 4.320 0.002 0.000 0.204 183 K C 1.785 178.413 176.600 0.048 0.000 1.050 183 K CA 1.232 57.547 56.287 0.048 0.000 0.942 183 K CB -0.044 32.479 32.500 0.039 0.000 0.724 183 K HN 0.397 nan 8.250 nan 0.000 0.446 184 N N -0.417 118.329 118.700 0.076 0.000 2.132 184 N HA -0.088 4.653 4.740 0.002 0.000 0.187 184 N C 1.543 177.102 175.510 0.082 0.000 1.038 184 N CA 1.781 54.867 53.050 0.060 0.000 0.846 184 N CB -0.094 38.424 38.487 0.051 0.000 1.012 184 N HN 0.152 nan 8.380 nan 0.000 0.429 185 S N -2.454 113.324 115.700 0.130 0.000 2.666 185 S HA 0.436 4.907 4.470 0.002 0.000 0.239 185 S C 1.150 175.839 174.600 0.149 0.000 1.031 185 S CA 0.264 58.568 58.200 0.173 0.000 1.015 185 S CB 1.117 64.478 63.200 0.268 0.000 0.981 185 S HN 0.438 nan 8.310 nan 0.000 0.547 186 G N 0.377 109.204 108.800 0.045 0.000 2.131 186 G HA2 -0.198 3.763 3.960 0.002 0.000 0.223 186 G HA3 -0.198 3.763 3.960 0.002 0.000 0.223 186 G C -0.362 174.291 174.900 -0.413 0.000 0.990 186 G CA -0.026 44.976 45.100 -0.164 0.000 0.671 186 G HN 0.515 nan 8.290 nan 0.000 0.521 187 Y N -0.550 119.750 120.300 0.001 0.000 2.536 187 Y HA 0.716 5.268 4.550 0.002 0.000 0.347 187 Y C 0.129 176.000 175.900 -0.047 0.000 1.000 187 Y CA -0.615 57.473 58.100 -0.020 0.000 1.051 187 Y CB 2.240 40.684 38.460 -0.027 0.000 1.259 187 Y HN 0.160 nan 8.280 nan 0.000 0.468 188 E N 0.414 120.659 120.200 0.074 0.000 2.293 188 E HA 0.760 5.112 4.350 0.002 0.000 0.270 188 E C -0.416 176.025 176.600 -0.264 0.000 0.879 188 E CA -0.389 55.975 56.400 -0.059 0.000 0.756 188 E CB 1.697 31.421 29.700 0.040 0.000 1.208 188 E HN 1.415 nan 8.360 nan 0.000 0.428 189 G N 3.046 111.540 108.800 -0.510 0.000 2.497 189 G HA2 -0.014 3.947 3.960 0.002 0.000 0.686 189 G HA3 -0.014 3.947 3.960 0.002 0.000 0.686 189 G C -2.925 171.752 174.900 -0.373 0.000 1.288 189 G CA -0.419 44.224 45.100 -0.762 0.000 0.899 189 G HN 0.698 nan 8.290 nan 0.000 0.608 190 P HA 0.451 nan 4.420 nan 0.000 0.276 190 P C -0.804 176.278 177.300 -0.363 0.000 1.244 190 P CA -0.259 62.666 63.100 -0.292 0.000 0.801 190 P CB 0.288 31.983 31.700 -0.009 0.000 1.006 191 Y N -0.465 119.813 120.300 -0.037 0.000 2.359 191 Y HA 0.413 4.964 4.550 0.002 0.000 0.334 191 Y C 1.810 177.662 175.900 -0.080 0.000 1.058 191 Y CA 0.332 58.396 58.100 -0.060 0.000 1.244 191 Y CB 0.106 38.530 38.460 -0.061 0.000 1.187 191 Y HN 0.464 nan 8.280 nan 0.000 0.510 192 G N 1.745 110.584 108.800 0.064 0.000 3.936 192 G HA2 0.489 4.450 3.960 0.002 0.000 0.296 192 G HA3 0.489 4.450 3.960 0.002 0.000 0.296 192 G C -0.285 174.604 174.900 -0.018 0.000 1.121 192 G CA -0.145 44.961 45.100 0.009 0.000 0.899 192 G HN 0.729 nan 8.290 nan 0.000 0.542 193 A N 0.288 123.099 122.820 -0.015 0.000 2.291 193 A HA 0.889 5.210 4.320 0.002 0.000 0.311 193 A C 0.247 177.836 177.584 0.009 0.000 1.224 193 A CA -0.008 52.024 52.037 -0.008 0.000 0.821 193 A CB 1.113 20.111 19.000 -0.003 0.000 1.172 193 A HN 0.732 nan 8.150 nan 0.000 0.494 194 A N 2.262 125.084 122.820 0.003 0.000 2.420 194 A HA 0.786 5.107 4.320 0.002 0.000 0.291 194 A C 0.119 177.724 177.584 0.035 0.000 1.228 194 A CA -0.780 51.267 52.037 0.017 0.000 0.933 194 A CB 0.715 19.703 19.000 -0.019 0.000 1.428 194 A HN 0.868 nan 8.150 nan 0.000 0.493 195 N N -0.364 118.356 118.700 0.035 0.000 2.319 195 N HA 0.341 5.082 4.740 0.002 0.000 0.305 195 N C -1.420 174.106 175.510 0.027 0.000 1.103 195 N CA -0.372 52.700 53.050 0.036 0.000 0.815 195 N CB 1.096 39.603 38.487 0.034 0.000 1.288 195 N HN 0.640 nan 8.380 nan 0.000 0.493 196 N N 1.412 120.135 118.700 0.038 0.000 2.545 196 N HA 0.146 4.888 4.740 0.002 0.000 0.283 196 N C -1.837 173.711 175.510 0.065 0.000 1.596 196 N CA -0.243 52.834 53.050 0.045 0.000 0.862 196 N CB 0.104 38.616 38.487 0.043 0.000 1.422 196 N HN 0.090 nan 8.380 nan 0.000 0.489 197 V N 0.892 120.850 119.914 0.073 0.000 2.588 197 V HA 0.475 4.596 4.120 0.002 0.000 0.304 197 V C -0.925 175.256 176.094 0.145 0.000 1.042 197 V CA -0.915 61.451 62.300 0.110 0.000 0.877 197 V CB 1.848 33.731 31.823 0.100 0.000 0.996 197 V HN 0.250 nan 8.190 nan 0.000 0.425 198 F N 5.074 125.029 119.950 0.008 0.000 2.413 198 F HA 0.582 5.110 4.527 0.002 0.000 0.359 198 F C 0.714 176.621 175.800 0.178 0.000 1.122 198 F CA 0.322 58.318 58.000 -0.008 0.000 1.160 198 F CB 0.738 39.629 39.000 -0.183 0.000 1.146 198 F HN 0.729 nan 8.300 nan 0.000 0.514 199 T N 1.144 115.780 114.554 0.136 0.000 2.716 199 T HA 0.256 4.607 4.350 0.002 0.000 0.286 199 T C 0.262 175.083 174.700 0.202 0.000 1.052 199 T CA -0.771 61.501 62.100 0.287 0.000 1.024 199 T CB 1.199 70.148 68.868 0.135 0.000 1.349 199 T HN 0.431 nan 8.240 nan 0.000 0.525 200 N N -0.401 118.404 118.700 0.175 0.000 2.362 200 N HA 0.025 4.767 4.740 0.002 0.000 0.204 200 N C 0.994 176.503 175.510 -0.002 0.000 1.166 200 N CA 0.098 53.164 53.050 0.027 0.000 0.831 200 N CB -0.291 38.222 38.487 0.043 0.000 1.008 200 N HN 0.855 nan 8.380 nan 0.000 0.472 201 E N 0.213 120.390 120.200 -0.038 0.000 2.187 201 E HA -0.278 4.073 4.350 0.002 0.000 0.199 201 E C 1.091 177.622 176.600 -0.115 0.000 1.004 201 E CA 0.994 57.350 56.400 -0.073 0.000 0.813 201 E CB -0.237 29.418 29.700 -0.076 0.000 0.736 201 E HN 0.469 nan 8.360 nan 0.000 0.468 202 F N 0.214 119.927 119.950 -0.395 0.000 2.095 202 F HA -0.257 4.271 4.527 0.002 0.000 0.298 202 F C 1.617 177.175 175.800 -0.404 0.000 1.104 202 F CA 1.721 59.431 58.000 -0.484 0.000 1.232 202 F CB -0.411 38.146 39.000 -0.737 0.000 0.987 202 F HN 0.063 nan 8.300 nan 0.000 0.475 203 Y N 0.285 120.535 120.300 -0.083 0.000 2.242 203 Y HA -0.137 4.414 4.550 0.002 0.000 0.291 203 Y C 2.280 178.086 175.900 -0.157 0.000 1.137 203 Y CA 1.325 59.325 58.100 -0.168 0.000 1.181 203 Y CB -1.012 37.393 38.460 -0.092 0.000 0.989 203 Y HN 0.077 nan 8.280 nan 0.000 0.527 204 L N -0.274 120.957 121.223 0.014 0.000 2.027 204 L HA -0.225 4.116 4.340 0.002 0.000 0.206 204 L C 2.027 178.864 176.870 -0.054 0.000 1.074 204 L CA 1.281 56.110 54.840 -0.019 0.000 0.745 204 L CB -0.572 41.473 42.059 -0.023 0.000 0.898 204 L HN 0.170 nan 8.230 nan 0.000 0.433 205 N N -0.127 118.501 118.700 -0.120 0.000 2.149 205 N HA -0.178 4.563 4.740 0.002 0.000 0.188 205 N C 1.687 177.293 175.510 0.160 0.000 1.019 205 N CA 1.024 54.021 53.050 -0.087 0.000 0.857 205 N CB -0.329 38.025 38.487 -0.221 0.000 0.997 205 N HN 0.093 nan 8.380 nan 0.000 0.426 206 L N 0.577 121.783 121.223 -0.029 0.000 2.056 206 L HA 0.020 4.361 4.340 0.002 0.000 0.207 206 L C 1.865 178.824 176.870 0.148 0.000 1.078 206 L CA 1.270 56.110 54.840 0.000 0.000 0.749 206 L CB -0.526 41.279 42.059 -0.423 0.000 0.901 206 L HN 0.153 nan 8.230 nan 0.000 0.433 207 L N -1.450 119.799 121.223 0.042 0.000 2.179 207 L HA -0.094 4.248 4.340 0.002 0.000 0.208 207 L C 1.550 178.451 176.870 0.052 0.000 1.096 207 L CA 1.146 56.009 54.840 0.038 0.000 0.779 207 L CB -0.401 41.658 42.059 0.001 0.000 0.922 207 L HN 0.332 nan 8.230 nan 0.000 0.443 208 N N -1.356 117.363 118.700 0.032 0.000 2.299 208 N HA 0.037 4.778 4.740 0.002 0.000 0.187 208 N C 0.124 175.589 175.510 -0.075 0.000 1.099 208 N CA -0.121 52.922 53.050 -0.012 0.000 0.867 208 N CB 0.586 39.059 38.487 -0.022 0.000 0.974 208 N HN 0.222 nan 8.380 nan 0.000 0.477 209 E N 0.856 120.962 120.200 -0.156 0.000 2.250 209 E HA 0.079 4.430 4.350 0.002 0.000 0.265 209 E C -0.933 175.367 176.600 -0.499 0.000 1.033 209 E CA -0.331 55.803 56.400 -0.443 0.000 0.888 209 E CB 1.277 30.436 29.700 -0.901 0.000 1.151 209 E HN 0.028 nan 8.360 nan 0.000 0.412 210 D N 1.179 121.320 120.400 -0.432 0.000 2.500 210 D HA 0.118 4.759 4.640 0.002 0.000 0.219 210 D C -1.024 175.169 176.300 -0.178 0.000 1.137 210 D CA -0.454 53.425 54.000 -0.202 0.000 0.946 210 D CB -0.152 40.599 40.800 -0.082 0.000 1.022 210 D HN 0.180 nan 8.370 nan 0.000 0.518 211 W N 3.584 124.986 121.300 0.170 0.000 2.368 211 W HA 0.281 4.942 4.660 0.002 0.000 0.316 211 W C 0.554 177.240 176.519 0.280 0.000 1.375 211 W CA -0.823 56.668 57.345 0.243 0.000 1.261 211 W CB 0.681 30.303 29.460 0.270 0.000 1.298 211 W HN 0.035 nan 8.180 nan 0.000 0.539 212 K N 3.190 123.849 120.400 0.432 0.000 2.274 212 K HA 0.385 4.706 4.320 0.002 0.000 0.262 212 K C -1.026 175.563 176.600 -0.018 0.000 0.961 212 K CA -0.921 55.484 56.287 0.198 0.000 0.833 212 K CB 1.104 33.660 32.500 0.093 0.000 1.102 212 K HN 0.370 nan 8.250 nan 0.000 0.436 213 L N 2.797 123.795 121.223 -0.376 0.000 2.360 213 L HA 0.321 4.663 4.340 0.002 0.000 0.276 213 L C -0.684 175.920 176.870 -0.444 0.000 1.121 213 L CA 0.915 55.206 54.840 -0.915 0.000 0.845 213 L CB 0.305 41.562 42.059 -1.337 0.000 1.143 213 L HN 0.677 nan 8.230 nan 0.000 0.452 214 E N 3.589 123.564 120.200 -0.375 0.000 2.446 214 E HA 0.437 4.788 4.350 0.002 0.000 0.276 214 E C -1.312 175.186 176.600 -0.171 0.000 0.969 214 E CA -1.125 55.154 56.400 -0.201 0.000 0.800 214 E CB 1.753 31.392 29.700 -0.101 0.000 1.341 214 E HN 0.443 nan 8.360 nan 0.000 0.460 215 K N 1.399 121.727 120.400 -0.119 0.000 2.110 215 K HA 0.299 4.620 4.320 0.002 0.000 0.263 215 K C -0.401 176.154 176.600 -0.075 0.000 0.975 215 K CA -0.532 55.693 56.287 -0.103 0.000 0.895 215 K CB 0.894 33.341 32.500 -0.089 0.000 1.060 215 K HN 0.475 nan 8.250 nan 0.000 0.448 216 N N 0.017 118.667 118.700 -0.084 0.000 2.604 216 N HA 0.112 4.853 4.740 0.002 0.000 0.297 216 N C 0.219 175.692 175.510 -0.062 0.000 1.266 216 N CA -0.468 52.550 53.050 -0.055 0.000 0.961 216 N CB 0.301 38.758 38.487 -0.050 0.000 1.166 216 N HN 0.330 nan 8.380 nan 0.000 0.601 217 D N -0.841 119.536 120.400 -0.039 0.000 2.265 217 D HA -0.090 4.551 4.640 0.002 0.000 0.208 217 D C 0.859 177.122 176.300 -0.061 0.000 0.977 217 D CA 1.232 55.208 54.000 -0.041 0.000 0.871 217 D CB -0.201 40.587 40.800 -0.020 0.000 0.925 217 D HN 0.687 nan 8.370 nan 0.000 0.485 218 A N 0.088 122.850 122.820 -0.096 0.000 2.307 218 A HA 0.099 4.420 4.320 0.002 0.000 0.218 218 A C 0.702 178.213 177.584 -0.121 0.000 1.228 218 A CA 0.045 52.016 52.037 -0.110 0.000 0.857 218 A CB -0.208 18.705 19.000 -0.145 0.000 0.897 218 A HN 0.163 nan 8.150 nan 0.000 0.495 219 N N -0.976 117.656 118.700 -0.114 0.000 2.937 219 N HA -0.116 4.625 4.740 0.002 0.000 0.248 219 N C -1.143 174.289 175.510 -0.130 0.000 1.069 219 N CA 0.851 53.839 53.050 -0.103 0.000 0.822 219 N CB -1.173 37.269 38.487 -0.075 0.000 1.122 219 N HN 0.575 nan 8.380 nan 0.000 0.554 220 N N 0.693 119.277 118.700 -0.194 0.000 2.319 220 N HA 0.237 4.979 4.740 0.002 0.000 0.305 220 N C -0.711 174.704 175.510 -0.158 0.000 1.103 220 N CA -0.475 52.444 53.050 -0.218 0.000 0.815 220 N CB 1.097 39.285 38.487 -0.499 0.000 1.288 220 N HN 0.110 nan 8.380 nan 0.000 0.493 221 E N 1.212 121.367 120.200 -0.075 0.000 2.354 221 E HA 0.138 4.489 4.350 0.002 0.000 0.269 221 E C -0.104 176.502 176.600 0.011 0.000 1.036 221 E CA -0.092 56.257 56.400 -0.085 0.000 0.876 221 E CB 1.080 30.712 29.700 -0.114 0.000 1.009 221 E HN 0.532 nan 8.360 nan 0.000 0.416 222 Q N 0.772 120.501 119.800 -0.119 0.000 2.472 222 Q HA 0.378 4.719 4.340 0.002 0.000 0.281 222 Q C -1.559 174.269 176.000 -0.287 0.000 0.997 222 Q CA -0.969 54.806 55.803 -0.047 0.000 0.828 222 Q CB 0.689 29.544 28.738 0.196 0.000 1.443 222 Q HN 0.377 nan 8.270 nan 0.000 0.390 223 W N 1.879 123.150 121.300 -0.050 0.000 2.332 223 W HA 0.405 5.066 4.660 0.002 0.000 0.306 223 W C -0.705 175.960 176.519 0.242 0.000 1.149 223 W CA 0.188 57.502 57.345 -0.052 0.000 1.271 223 W CB 1.059 30.248 29.460 -0.452 0.000 1.243 223 W HN 0.437 nan 8.180 nan 0.000 0.459 224 D N 1.905 122.587 120.400 0.469 0.000 2.375 224 D HA 0.264 4.905 4.640 0.002 0.000 0.247 224 D C -0.315 176.230 176.300 0.407 0.000 1.061 224 D CA -0.417 53.849 54.000 0.443 0.000 0.834 224 D CB 2.010 42.962 40.800 0.252 0.000 1.247 224 D HN 0.203 nan 8.370 nan 0.000 0.489 225 S N 0.941 116.794 115.700 0.255 0.000 2.638 225 S HA 0.268 4.739 4.470 0.002 0.000 0.298 225 S C 1.251 175.807 174.600 -0.073 0.000 1.111 225 S CA -0.635 57.490 58.200 -0.126 0.000 1.027 225 S CB 1.953 64.748 63.200 -0.675 0.000 1.064 225 S HN 0.463 nan 8.310 nan 0.000 0.525 226 K N 1.592 121.919 120.400 -0.123 0.000 2.032 226 K HA -0.084 4.237 4.320 0.002 0.000 0.209 226 K C 1.737 178.262 176.600 -0.125 0.000 1.048 226 K CA 2.014 58.242 56.287 -0.097 0.000 0.927 226 K CB -1.010 31.437 32.500 -0.090 0.000 0.712 226 K HN 0.484 nan 8.250 nan 0.000 0.441 227 S N 0.259 115.856 115.700 -0.172 0.000 2.462 227 S HA -0.025 4.446 4.470 0.002 0.000 0.243 227 S C 1.403 175.775 174.600 -0.379 0.000 1.003 227 S CA 1.110 59.155 58.200 -0.259 0.000 0.970 227 S CB -0.368 62.675 63.200 -0.263 0.000 0.762 227 S HN 0.791 nan 8.310 nan 0.000 0.510 228 G N -0.684 107.968 108.800 -0.248 0.000 2.179 228 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 228 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 228 G C -0.102 174.733 174.900 -0.108 0.000 0.990 228 G CA -0.331 44.694 45.100 -0.125 0.000 0.646 228 G HN 0.419 nan 8.290 nan 0.000 0.517 229 Y N 0.029 120.387 120.300 0.096 0.000 2.334 229 Y HA 0.773 5.324 4.550 0.002 0.000 0.325 229 Y C 0.700 176.798 175.900 0.329 0.000 1.308 229 Y CA -0.252 57.944 58.100 0.160 0.000 1.389 229 Y CB 1.057 39.625 38.460 0.179 0.000 1.328 229 Y HN 0.450 nan 8.280 nan 0.000 0.532 230 M N 1.086 121.003 119.600 0.529 0.000 2.575 230 M HA 0.774 5.255 4.480 0.002 0.000 0.284 230 M C -1.874 174.543 176.300 0.195 0.000 1.253 230 M CA -0.932 54.602 55.300 0.390 0.000 0.861 230 M CB 2.418 35.113 32.600 0.158 0.000 1.733 230 M HN 0.359 nan 8.290 nan 0.000 0.462 231 M N 2.915 122.543 119.600 0.045 0.000 2.371 231 M HA 0.522 5.003 4.480 0.002 0.000 0.287 231 M C -1.558 174.750 176.300 0.013 0.000 1.149 231 M CA -0.368 54.866 55.300 -0.110 0.000 0.929 231 M CB 2.244 34.530 32.600 -0.523 0.000 1.683 231 M HN 0.956 nan 8.290 nan 0.000 0.470 232 L N 3.440 124.648 121.223 -0.025 0.000 2.453 232 L HA 0.275 4.616 4.340 0.002 0.000 0.261 232 L C -1.288 175.661 176.870 0.132 0.000 1.179 232 L CA -1.388 53.427 54.840 -0.041 0.000 0.813 232 L CB 0.060 42.000 42.059 -0.198 0.000 1.110 232 L HN 0.447 nan 8.230 nan 0.000 0.466 233 P HA -0.189 nan 4.420 nan 0.000 0.215 233 P C 1.536 178.950 177.300 0.190 0.000 1.157 233 P CA 1.780 65.056 63.100 0.294 0.000 0.874 233 P CB -0.151 31.701 31.700 0.252 0.000 0.790 234 T N -3.509 111.120 114.554 0.125 0.000 2.803 234 T HA -0.174 4.178 4.350 0.002 0.000 0.269 234 T C 1.460 176.239 174.700 0.132 0.000 1.052 234 T CA 1.493 63.677 62.100 0.141 0.000 1.136 234 T CB -1.048 67.906 68.868 0.142 0.000 0.864 234 T HN 0.045 nan 8.240 nan 0.000 0.467 235 D N 0.248 120.726 120.400 0.131 0.000 2.084 235 D HA -0.052 4.589 4.640 0.002 0.000 0.196 235 D C 1.773 178.041 176.300 -0.053 0.000 0.985 235 D CA 1.096 55.178 54.000 0.137 0.000 0.826 235 D CB -0.629 40.262 40.800 0.153 0.000 0.978 235 D HN 0.414 nan 8.370 nan 0.000 0.456 236 Y N 2.074 122.196 120.300 -0.296 0.000 2.193 236 Y HA -0.276 4.276 4.550 0.002 0.000 0.285 236 Y C 2.533 178.228 175.900 -0.341 0.000 1.166 236 Y CA 1.724 59.491 58.100 -0.555 0.000 1.181 236 Y CB -0.475 37.393 38.460 -0.987 0.000 0.976 236 Y HN -0.029 nan 8.280 nan 0.000 0.520 237 S N -0.277 115.376 115.700 -0.077 0.000 2.440 237 S HA -0.217 4.255 4.470 0.002 0.000 0.238 237 S C 1.879 176.464 174.600 -0.024 0.000 1.010 237 S CA 1.519 59.709 58.200 -0.016 0.000 0.972 237 S CB -0.997 62.282 63.200 0.132 0.000 0.774 237 S HN 0.551 nan 8.310 nan 0.000 0.501 238 L N 1.155 122.330 121.223 -0.080 0.000 2.353 238 L HA 0.074 4.415 4.340 0.002 0.000 0.220 238 L C 2.299 179.130 176.870 -0.065 0.000 1.133 238 L CA 1.185 56.008 54.840 -0.028 0.000 0.798 238 L CB -0.731 41.286 42.059 -0.070 0.000 0.922 238 L HN 0.576 nan 8.230 nan 0.000 0.445 239 I N -4.564 115.834 120.570 -0.287 0.000 3.968 239 I HA 0.008 4.180 4.170 0.002 0.000 0.328 239 I C 1.735 177.673 176.117 -0.299 0.000 1.290 239 I CA 0.321 61.422 61.300 -0.332 0.000 1.163 239 I CB -0.019 37.697 38.000 -0.473 0.000 1.024 239 I HN 0.177 nan 8.210 nan 0.000 0.413 240 Q N 1.109 120.751 119.800 -0.262 0.000 2.402 240 Q HA 0.112 4.453 4.340 0.002 0.000 0.206 240 Q C 0.165 176.128 176.000 -0.061 0.000 0.919 240 Q CA 0.252 55.958 55.803 -0.163 0.000 0.923 240 Q CB 0.465 29.129 28.738 -0.123 0.000 1.048 240 Q HN 0.472 nan 8.270 nan 0.000 0.515 241 D N 0.376 120.768 120.400 -0.015 0.000 2.233 241 D HA 0.104 4.745 4.640 0.002 0.000 0.240 241 D C -2.029 174.244 176.300 -0.044 0.000 1.074 241 D CA -2.263 51.720 54.000 -0.029 0.000 0.838 241 D CB 1.934 42.703 40.800 -0.052 0.000 1.124 241 D HN -0.197 nan 8.370 nan 0.000 0.475 242 P HA -0.166 nan 4.420 nan 0.000 0.216 242 P C 0.948 178.207 177.300 -0.068 0.000 1.157 242 P CA 1.599 64.662 63.100 -0.062 0.000 0.880 242 P CB 0.428 32.090 31.700 -0.063 0.000 0.791 243 K N -1.878 118.452 120.400 -0.117 0.000 2.031 243 K HA -0.127 4.195 4.320 0.002 0.000 0.205 243 K C 2.341 178.925 176.600 -0.026 0.000 1.049 243 K CA 1.249 57.468 56.287 -0.113 0.000 0.939 243 K CB -0.628 31.761 32.500 -0.186 0.000 0.717 243 K HN 0.088 nan 8.250 nan 0.000 0.438 244 Y N 1.351 121.627 120.300 -0.039 0.000 2.145 244 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 244 Y C 2.154 178.011 175.900 -0.072 0.000 1.145 244 Y CA 0.456 58.532 58.100 -0.041 0.000 1.148 244 Y CB -0.803 37.650 38.460 -0.012 0.000 0.981 244 Y HN 0.040 nan 8.280 nan 0.000 0.507 245 L N -0.020 121.252 121.223 0.081 0.000 2.051 245 L HA -0.316 4.026 4.340 0.002 0.000 0.214 245 L C 2.422 179.264 176.870 -0.046 0.000 1.076 245 L CA 2.525 57.358 54.840 -0.011 0.000 0.758 245 L CB -0.661 41.371 42.059 -0.044 0.000 0.890 245 L HN 0.447 nan 8.230 nan 0.000 0.433 246 S N -0.412 115.258 115.700 -0.050 0.000 2.402 246 S HA -0.150 4.321 4.470 0.002 0.000 0.229 246 S C 1.870 176.382 174.600 -0.146 0.000 1.021 246 S CA 1.156 59.306 58.200 -0.083 0.000 0.974 246 S CB -0.693 62.463 63.200 -0.073 0.000 0.800 246 S HN 0.551 nan 8.310 nan 0.000 0.484 247 I N 1.380 121.854 120.570 -0.161 0.000 2.353 247 I HA -0.087 4.085 4.170 0.002 0.000 0.248 247 I C 2.438 178.263 176.117 -0.485 0.000 1.119 247 I CA 0.704 61.789 61.300 -0.358 0.000 1.417 247 I CB -0.676 37.144 38.000 -0.300 0.000 1.078 247 I HN 0.189 nan 8.210 nan 0.000 0.421 248 V N 1.601 121.377 119.914 -0.230 0.000 2.252 248 V HA -0.317 3.804 4.120 0.002 0.000 0.249 248 V C 2.549 178.530 176.094 -0.188 0.000 1.056 248 V CA 1.916 64.134 62.300 -0.137 0.000 1.022 248 V CB -0.753 31.086 31.823 0.026 0.000 0.641 248 V HN 0.407 nan 8.190 nan 0.000 0.445 249 K N -0.135 120.181 120.400 -0.139 0.000 2.113 249 K HA -0.279 4.043 4.320 0.002 0.000 0.208 249 K C 2.137 178.657 176.600 -0.134 0.000 1.047 249 K CA 1.903 58.126 56.287 -0.107 0.000 0.928 249 K CB -0.290 32.157 32.500 -0.087 0.000 0.716 249 K HN 0.716 nan 8.250 nan 0.000 0.446 250 E N 0.242 120.309 120.200 -0.221 0.000 2.106 250 E HA -0.184 4.167 4.350 0.002 0.000 0.192 250 E C 1.490 178.024 176.600 -0.110 0.000 0.984 250 E CA 0.971 57.252 56.400 -0.197 0.000 0.806 250 E CB -0.025 29.509 29.700 -0.276 0.000 0.750 250 E HN 0.278 nan 8.360 nan 0.000 0.458 251 Y N 0.128 120.260 120.300 -0.280 0.000 2.395 251 Y HA 0.171 4.722 4.550 0.002 0.000 0.293 251 Y C 2.308 178.018 175.900 -0.316 0.000 1.123 251 Y CA 0.487 58.333 58.100 -0.424 0.000 1.227 251 Y CB -0.805 37.019 38.460 -1.061 0.000 1.012 251 Y HN 0.181 nan 8.280 nan 0.000 0.552 252 A N 0.019 122.789 122.820 -0.082 0.000 1.969 252 A HA -0.186 4.135 4.320 0.002 0.000 0.218 252 A C 1.947 179.530 177.584 -0.001 0.000 1.169 252 A CA 1.869 53.906 52.037 0.001 0.000 0.635 252 A CB -0.663 18.345 19.000 0.013 0.000 0.810 252 A HN 0.425 nan 8.150 nan 0.000 0.445 253 N N -0.884 117.809 118.700 -0.011 0.000 2.392 253 N HA 0.043 4.785 4.740 0.002 0.000 0.177 253 N C -0.596 174.921 175.510 0.011 0.000 1.066 253 N CA 0.731 53.779 53.050 -0.003 0.000 0.895 253 N CB 0.357 38.837 38.487 -0.013 0.000 0.988 253 N HN 0.378 nan 8.380 nan 0.000 0.457 254 D N -0.526 119.897 120.400 0.038 0.000 2.381 254 D HA 0.067 4.708 4.640 0.002 0.000 0.245 254 D C 0.316 176.652 176.300 0.061 0.000 1.297 254 D CA -0.270 53.755 54.000 0.042 0.000 0.931 254 D CB 0.328 41.160 40.800 0.053 0.000 1.334 254 D HN -0.063 nan 8.370 nan 0.000 0.535 255 Q N 1.605 121.401 119.800 -0.007 0.000 2.217 255 Q HA -0.221 4.120 4.340 0.002 0.000 0.209 255 Q C 0.389 176.273 176.000 -0.193 0.000 0.988 255 Q CA 1.756 57.512 55.803 -0.078 0.000 0.878 255 Q CB 0.361 28.960 28.738 -0.232 0.000 0.909 255 Q HN 0.504 nan 8.270 nan 0.000 0.424 256 D N 0.169 120.491 120.400 -0.130 0.000 2.084 256 D HA -0.160 4.481 4.640 0.002 0.000 0.194 256 D C 1.750 178.082 176.300 0.053 0.000 0.990 256 D CA 1.099 55.052 54.000 -0.078 0.000 0.826 256 D CB -0.228 40.551 40.800 -0.035 0.000 0.971 256 D HN 0.051 nan 8.370 nan 0.000 0.453 257 K N 0.742 121.203 120.400 0.102 0.000 2.074 257 K HA -0.157 4.164 4.320 0.002 0.000 0.209 257 K C 1.948 178.646 176.600 0.164 0.000 1.048 257 K CA 0.746 57.138 56.287 0.175 0.000 0.926 257 K CB -0.950 31.701 32.500 0.251 0.000 0.713 257 K HN 0.123 nan 8.250 nan 0.000 0.444 258 F N 0.152 120.045 119.950 -0.095 0.000 2.134 258 F HA -0.133 4.395 4.527 0.002 0.000 0.299 258 F C 1.723 177.553 175.800 0.050 0.000 1.097 258 F CA 1.250 58.981 58.000 -0.447 0.000 1.264 258 F CB -0.565 38.249 39.000 -0.310 0.000 1.001 258 F HN -0.024 nan 8.300 nan 0.000 0.479 259 F N 1.166 120.909 119.950 -0.345 0.000 2.134 259 F HA -0.145 4.383 4.527 0.002 0.000 0.299 259 F C 2.560 178.248 175.800 -0.186 0.000 1.097 259 F CA 1.556 59.343 58.000 -0.356 0.000 1.264 259 F CB -1.536 37.380 39.000 -0.139 0.000 1.001 259 F HN -0.161 nan 8.300 nan 0.000 0.479 260 K N -0.187 120.278 120.400 0.108 0.000 2.002 260 K HA -0.148 4.173 4.320 0.002 0.000 0.209 260 K C 1.721 178.335 176.600 0.024 0.000 1.048 260 K CA 1.585 57.908 56.287 0.060 0.000 0.930 260 K CB -0.978 31.564 32.500 0.070 0.000 0.714 260 K HN 0.296 nan 8.250 nan 0.000 0.438 261 D N -0.301 120.118 120.400 0.031 0.000 2.144 261 D HA -0.076 4.565 4.640 0.002 0.000 0.199 261 D C 1.692 177.982 176.300 -0.017 0.000 0.984 261 D CA 0.912 54.937 54.000 0.042 0.000 0.834 261 D CB -0.403 40.495 40.800 0.164 0.000 0.955 261 D HN 0.259 nan 8.370 nan 0.000 0.465 262 F N 1.479 121.282 119.950 -0.245 0.000 2.126 262 F HA -0.240 4.288 4.527 0.002 0.000 0.299 262 F C 2.566 178.289 175.800 -0.129 0.000 1.096 262 F CA 1.472 59.320 58.000 -0.253 0.000 1.255 262 F CB -0.257 38.398 39.000 -0.575 0.000 0.997 262 F HN -0.150 nan 8.300 nan 0.000 0.479 263 S N 0.092 115.745 115.700 -0.077 0.000 2.351 263 S HA -0.260 4.211 4.470 0.002 0.000 0.220 263 S C 2.096 176.642 174.600 -0.090 0.000 1.035 263 S CA 1.960 60.122 58.200 -0.064 0.000 1.031 263 S CB -0.357 62.826 63.200 -0.028 0.000 0.928 263 S HN 0.471 nan 8.310 nan 0.000 0.433 264 K N 0.840 121.194 120.400 -0.076 0.000 2.063 264 K HA -0.037 4.284 4.320 0.002 0.000 0.208 264 K C 2.386 178.929 176.600 -0.096 0.000 1.048 264 K CA 1.308 57.553 56.287 -0.069 0.000 0.928 264 K CB -0.379 32.096 32.500 -0.040 0.000 0.713 264 K HN 0.432 nan 8.250 nan 0.000 0.442 265 A N 0.891 123.630 122.820 -0.135 0.000 1.897 265 A HA -0.134 4.187 4.320 0.002 0.000 0.215 265 A C 1.979 179.475 177.584 -0.147 0.000 1.181 265 A CA 0.952 52.905 52.037 -0.140 0.000 0.620 265 A CB -0.578 18.336 19.000 -0.143 0.000 0.821 265 A HN 0.279 nan 8.150 nan 0.000 0.443 266 F N 0.856 120.500 119.950 -0.508 0.000 2.134 266 F HA -0.110 4.419 4.527 0.002 0.000 0.299 266 F C 2.190 177.882 175.800 -0.179 0.000 1.097 266 F CA 1.749 59.491 58.000 -0.430 0.000 1.264 266 F CB -0.425 38.189 39.000 -0.642 0.000 1.001 266 F HN 0.481 nan 8.300 nan 0.000 0.479 267 E N 0.392 120.522 120.200 -0.117 0.000 2.031 267 E HA -0.308 4.043 4.350 0.002 0.000 0.193 267 E C 2.397 178.891 176.600 -0.177 0.000 0.994 267 E CA 1.699 58.007 56.400 -0.154 0.000 0.800 267 E CB -0.358 29.280 29.700 -0.103 0.000 0.752 267 E HN 0.411 nan 8.360 nan 0.000 0.447 268 K N 0.420 120.738 120.400 -0.137 0.000 2.074 268 K HA -0.226 4.096 4.320 0.002 0.000 0.209 268 K C 2.333 178.854 176.600 -0.131 0.000 1.048 268 K CA 1.533 57.747 56.287 -0.121 0.000 0.926 268 K CB -0.299 32.152 32.500 -0.082 0.000 0.713 268 K HN 0.230 nan 8.250 nan 0.000 0.444 269 L N 1.473 122.627 121.223 -0.116 0.000 2.017 269 L HA -0.126 4.215 4.340 0.002 0.000 0.208 269 L C 1.950 178.746 176.870 -0.123 0.000 1.073 269 L CA 1.617 56.419 54.840 -0.063 0.000 0.745 269 L CB -0.321 41.727 42.059 -0.018 0.000 0.894 269 L HN 0.237 nan 8.230 nan 0.000 0.432 270 L N -0.710 120.376 121.223 -0.227 0.000 2.549 270 L HA -0.085 4.256 4.340 0.002 0.000 0.229 270 L C 1.669 178.458 176.870 -0.135 0.000 1.158 270 L CA 0.767 55.495 54.840 -0.186 0.000 0.842 270 L CB -0.433 41.482 42.059 -0.240 0.000 0.952 270 L HN 0.458 nan 8.230 nan 0.000 0.452 271 E N -1.518 118.587 120.200 -0.159 0.000 2.526 271 E HA 0.045 4.396 4.350 0.002 0.000 0.208 271 E C -0.237 176.220 176.600 -0.238 0.000 0.997 271 E CA -0.391 55.944 56.400 -0.108 0.000 0.961 271 E CB 0.568 30.246 29.700 -0.037 0.000 1.030 271 E HN 0.278 nan 8.360 nan 0.000 0.483 272 D N 1.010 121.160 120.400 -0.417 0.000 2.571 272 D HA -0.002 4.639 4.640 0.002 0.000 0.231 272 D C 1.285 176.899 176.300 -1.144 0.000 1.133 272 D CA 1.585 55.033 54.000 -0.920 0.000 0.862 272 D CB 0.942 40.966 40.800 -1.293 0.000 1.179 272 D HN 0.365 nan 8.370 nan 0.000 0.474 273 G N 1.881 110.029 108.800 -1.086 0.000 2.179 273 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 273 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 273 G C 0.466 175.257 174.900 -0.181 0.000 0.977 273 G CA 0.105 44.963 45.100 -0.403 0.000 0.641 273 G HN 0.530 nan 8.290 nan 0.000 0.533 274 I N 1.212 121.622 120.570 -0.267 0.000 2.498 274 I HA 0.493 4.664 4.170 0.002 0.000 0.301 274 I C 0.121 175.978 176.117 -0.434 0.000 0.984 274 I CA -0.638 60.445 61.300 -0.361 0.000 1.204 274 I CB 1.980 39.712 38.000 -0.446 0.000 1.362 274 I HN -0.024 nan 8.210 nan 0.000 0.471 275 T N 5.446 119.703 114.554 -0.494 0.000 2.779 275 T HA 0.489 4.840 4.350 0.002 0.000 0.280 275 T C -0.626 173.770 174.700 -0.506 0.000 0.987 275 T CA -0.281 61.608 62.100 -0.353 0.000 0.966 275 T CB 0.406 69.152 68.868 -0.203 0.000 0.933 275 T HN 0.118 nan 8.240 nan 0.000 0.442 276 F N 4.426 124.337 119.950 -0.066 0.000 2.334 276 F HA 0.382 4.911 4.527 0.002 0.000 0.367 276 F C -1.709 174.056 175.800 -0.057 0.000 1.115 276 F CA -2.474 55.484 58.000 -0.070 0.000 1.116 276 F CB 0.427 39.361 39.000 -0.111 0.000 1.230 276 F HN 0.341 nan 8.300 nan 0.000 0.484 277 P HA -0.038 nan 4.420 nan 0.000 0.267 277 P C 1.048 178.385 177.300 0.063 0.000 1.201 277 P CA -0.287 62.845 63.100 0.054 0.000 0.775 277 P CB 0.921 32.646 31.700 0.042 0.000 0.854 278 K N 2.128 122.548 120.400 0.032 0.000 2.044 278 K HA -0.216 4.106 4.320 0.002 0.000 0.210 278 K C 0.997 177.602 176.600 0.009 0.000 1.049 278 K CA 2.164 58.460 56.287 0.015 0.000 0.927 278 K CB -0.429 32.075 32.500 0.007 0.000 0.713 278 K HN 0.592 nan 8.250 nan 0.000 0.443 279 D N 0.391 120.800 120.400 0.016 0.000 2.363 279 D HA -0.010 4.632 4.640 0.002 0.000 0.226 279 D C 0.364 176.674 176.300 0.016 0.000 1.020 279 D CA 0.169 54.177 54.000 0.014 0.000 0.892 279 D CB -0.345 40.466 40.800 0.019 0.000 0.900 279 D HN 0.245 nan 8.370 nan 0.000 0.531 280 A N 1.310 124.144 122.820 0.024 0.000 2.492 280 A HA 0.355 4.676 4.320 0.002 0.000 0.236 280 A C -1.989 175.567 177.584 -0.046 0.000 1.078 280 A CA -0.711 51.338 52.037 0.020 0.000 0.773 280 A CB -0.358 18.704 19.000 0.103 0.000 1.023 280 A HN 0.125 nan 8.150 nan 0.000 0.504 281 P HA 0.322 nan 4.420 nan 0.000 0.276 281 P C -0.022 177.116 177.300 -0.270 0.000 1.252 281 P CA -0.416 62.615 63.100 -0.116 0.000 0.802 281 P CB 0.695 32.351 31.700 -0.074 0.000 1.035 282 S N 1.337 116.892 115.700 -0.241 0.000 2.606 282 S HA 0.271 4.742 4.470 0.002 0.000 0.257 282 S C -2.115 172.155 174.600 -0.550 0.000 1.327 282 S CA -0.565 57.444 58.200 -0.319 0.000 0.984 282 S CB -0.889 62.182 63.200 -0.214 0.000 0.941 282 S HN 0.407 nan 8.310 nan 0.000 0.576 283 P HA 0.304 nan 4.420 nan 0.000 0.275 283 P C -0.940 176.103 177.300 -0.427 0.000 1.228 283 P CA -0.172 62.582 63.100 -0.576 0.000 0.786 283 P CB 0.252 31.716 31.700 -0.394 0.000 0.927 284 F N 1.495 121.312 119.950 -0.222 0.000 2.399 284 F HA 0.438 4.967 4.527 0.002 0.000 0.328 284 F C 0.800 176.327 175.800 -0.454 0.000 1.084 284 F CA -0.759 57.034 58.000 -0.346 0.000 1.053 284 F CB 0.397 39.170 39.000 -0.377 0.000 1.209 284 F HN 0.091 nan 8.300 nan 0.000 0.502 285 I N 3.532 123.967 120.570 -0.224 0.000 2.405 285 I HA 0.232 4.404 4.170 0.002 0.000 0.280 285 I C -0.821 175.147 176.117 -0.248 0.000 1.027 285 I CA -0.409 60.762 61.300 -0.215 0.000 1.161 285 I CB 0.280 38.210 38.000 -0.118 0.000 1.300 285 I HN 0.260 nan 8.210 nan 0.000 0.463 286 F N 5.729 125.729 119.950 0.083 0.000 2.506 286 F HA 0.236 4.764 4.527 0.002 0.000 0.351 286 F C 1.006 176.634 175.800 -0.286 0.000 1.136 286 F CA -0.216 57.674 58.000 -0.182 0.000 1.298 286 F CB 0.306 38.898 39.000 -0.679 0.000 1.145 286 F HN 0.237 nan 8.300 nan 0.000 0.593 287 K N 1.332 121.675 120.400 -0.096 0.000 2.143 287 K HA 0.296 4.617 4.320 0.002 0.000 0.272 287 K C 0.229 176.728 176.600 -0.169 0.000 1.001 287 K CA -0.437 55.800 56.287 -0.083 0.000 0.915 287 K CB 1.343 33.833 32.500 -0.015 0.000 1.047 287 K HN 0.787 nan 8.250 nan 0.000 0.458 288 T N -1.204 113.349 114.554 -0.001 0.000 2.788 288 T HA 0.205 4.556 4.350 0.002 0.000 0.280 288 T C 1.856 176.633 174.700 0.129 0.000 0.984 288 T CA -0.715 61.470 62.100 0.142 0.000 0.972 288 T CB 0.464 69.423 68.868 0.152 0.000 1.039 288 T HN 0.439 nan 8.240 nan 0.000 0.530 289 L N 0.268 121.602 121.223 0.185 0.000 1.990 289 L HA -0.151 4.190 4.340 0.002 0.000 0.213 289 L C 3.093 180.011 176.870 0.080 0.000 1.072 289 L CA 2.405 57.318 54.840 0.122 0.000 0.755 289 L CB -0.791 41.331 42.059 0.105 0.000 0.889 289 L HN 0.972 nan 8.230 nan 0.000 0.432 290 E N 0.666 120.913 120.200 0.078 0.000 2.070 290 E HA -0.306 4.046 4.350 0.002 0.000 0.197 290 E C 1.900 178.530 176.600 0.051 0.000 1.004 290 E CA 1.954 58.390 56.400 0.060 0.000 0.805 290 E CB -0.125 29.610 29.700 0.059 0.000 0.744 290 E HN 0.515 nan 8.360 nan 0.000 0.451 291 E N -0.195 120.035 120.200 0.051 0.000 2.268 291 E HA -0.167 4.185 4.350 0.002 0.000 0.195 291 E C 1.925 178.546 176.600 0.035 0.000 0.995 291 E CA 1.010 57.434 56.400 0.040 0.000 0.836 291 E CB 0.091 29.812 29.700 0.036 0.000 0.763 291 E HN 0.428 nan 8.360 nan 0.000 0.491 292 Q N -0.909 118.914 119.800 0.038 0.000 2.360 292 Q HA 0.105 4.447 4.340 0.002 0.000 0.202 292 Q C 0.792 176.812 176.000 0.033 0.000 0.915 292 Q CA 0.328 56.151 55.803 0.033 0.000 0.943 292 Q CB 0.977 29.735 28.738 0.033 0.000 1.064 292 Q HN 0.324 nan 8.270 nan 0.000 0.511 293 G N 1.245 110.066 108.800 0.036 0.000 2.249 293 G HA2 -0.277 3.684 3.960 0.002 0.000 0.273 293 G HA3 -0.277 3.684 3.960 0.002 0.000 0.273 293 G C -0.073 174.847 174.900 0.033 0.000 1.036 293 G CA 0.303 45.423 45.100 0.033 0.000 0.824 293 G HN 0.227 nan 8.290 nan 0.000 0.504 294 L N 0.000 121.246 121.223 0.038 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.863 54.840 0.038 0.000 0.813 294 L CB 0.000 42.085 42.059 0.043 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502