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 3fz8_1_E DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP DATA SEQUENCE KLQGIAQQNS FKHT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 K N 1.693 122.093 120.400 -0.001 0.000 2.795 4 K HA -0.109 4.200 4.320 -0.019 0.000 0.223 4 K C 0.016 176.616 176.600 -0.001 0.000 0.965 4 K CA 0.535 56.822 56.287 -0.001 0.000 1.092 4 K CB -0.263 32.236 32.500 -0.001 0.000 0.900 4 K HN 0.146 nan 8.250 nan 0.000 0.483 5 Q N 0.809 120.609 119.800 -0.001 0.000 2.730 5 Q HA 0.103 4.432 4.340 -0.019 0.000 0.244 5 Q C -0.666 175.334 176.000 0.000 0.000 1.176 5 Q CA -0.417 55.386 55.803 -0.000 0.000 1.024 5 Q CB 0.390 29.127 28.738 -0.001 0.000 1.215 5 Q HN -0.065 nan 8.270 nan 0.000 0.542 6 V N 3.127 123.041 119.914 0.000 0.000 3.050 6 V HA -0.256 3.853 4.120 -0.019 0.000 0.283 6 V C 1.725 177.820 176.094 0.001 0.000 1.384 6 V CA 1.769 64.070 62.300 0.001 0.000 1.419 6 V CB -0.013 31.811 31.823 0.001 0.000 0.820 6 V HN 1.007 nan 8.190 nan 0.000 0.463 7 T N 2.981 117.536 114.554 0.001 0.000 2.802 7 T HA -0.192 4.147 4.350 -0.019 0.000 0.269 7 T C 1.384 176.085 174.700 0.001 0.000 1.062 7 T CA 1.941 64.041 62.100 0.001 0.000 1.133 7 T CB -0.251 68.617 68.868 -0.000 0.000 0.852 7 T HN 1.020 nan 8.240 nan 0.000 0.485 8 D N -0.581 119.820 120.400 0.002 0.000 2.340 8 D HA 0.020 4.649 4.640 -0.019 0.000 0.217 8 D C 1.092 177.395 176.300 0.005 0.000 1.081 8 D CA -0.086 53.916 54.000 0.003 0.000 0.842 8 D CB -0.074 40.727 40.800 0.003 0.000 0.934 8 D HN 0.328 nan 8.370 nan 0.000 0.511 9 L N 1.264 122.490 121.223 0.004 0.000 2.818 9 L HA 0.237 4.565 4.340 -0.019 0.000 0.243 9 L C 0.365 177.238 176.870 0.005 0.000 1.185 9 L CA -0.219 54.624 54.840 0.005 0.000 0.988 9 L CB -0.375 41.687 42.059 0.004 0.000 1.292 9 L HN 0.098 nan 8.230 nan 0.000 0.519 10 R N -2.087 118.416 120.500 0.005 0.000 2.637 10 R HA 0.555 4.883 4.340 -0.019 0.000 0.291 10 R C 0.288 176.592 176.300 0.007 0.000 0.963 10 R CA 0.212 56.315 56.100 0.005 0.000 0.901 10 R CB 1.260 31.562 30.300 0.003 0.000 1.160 10 R HN 0.051 nan 8.270 nan 0.000 0.457 11 S N 1.140 116.845 115.700 0.009 0.000 2.514 11 S HA 0.053 4.512 4.470 -0.019 0.000 0.223 11 S C -0.066 174.542 174.600 0.012 0.000 1.046 11 S CA -0.389 57.819 58.200 0.013 0.000 0.914 11 S CB -0.021 63.191 63.200 0.021 0.000 0.807 11 S HN 0.784 nan 8.310 nan 0.000 0.497 12 E N 0.963 121.169 120.200 0.009 0.000 2.277 12 E HA 0.683 5.022 4.350 -0.019 0.000 0.266 12 E C -1.390 175.216 176.600 0.010 0.000 0.901 12 E CA -1.076 55.331 56.400 0.011 0.000 0.782 12 E CB 1.522 31.227 29.700 0.008 0.000 1.228 12 E HN -0.010 nan 8.360 nan 0.000 0.424 13 L N 1.070 122.301 121.223 0.015 0.000 2.230 13 L HA 0.489 4.818 4.340 -0.019 0.000 0.255 13 L C -0.240 176.642 176.870 0.020 0.000 1.039 13 L CA -1.195 53.652 54.840 0.012 0.000 0.846 13 L CB 1.627 43.691 42.059 0.007 0.000 1.419 13 L HN 0.639 nan 8.230 nan 0.000 0.435 14 L N 1.140 122.371 121.223 0.014 0.000 2.397 14 L HA 0.220 4.549 4.340 -0.019 0.000 0.271 14 L C 0.035 176.915 176.870 0.016 0.000 1.148 14 L CA 0.061 54.912 54.840 0.018 0.000 0.825 14 L CB 0.626 42.689 42.059 0.006 0.000 1.117 14 L HN 0.477 nan 8.230 nan 0.000 0.456 15 D N 0.412 120.831 120.400 0.032 0.000 2.256 15 D HA 0.139 4.767 4.640 -0.019 0.000 0.246 15 D C 0.540 176.794 176.300 -0.077 0.000 1.042 15 D CA -0.229 53.768 54.000 -0.005 0.000 0.841 15 D CB 2.029 42.892 40.800 0.104 0.000 1.223 15 D HN 0.578 nan 8.370 nan 0.000 0.470 16 S N 3.076 118.692 115.700 -0.140 0.000 2.527 16 S HA 0.012 4.470 4.470 -0.019 0.000 0.222 16 S C 1.512 175.973 174.600 -0.232 0.000 0.985 16 S CA 0.132 58.245 58.200 -0.146 0.000 0.921 16 S CB 0.263 63.389 63.200 -0.123 0.000 0.772 16 S HN 0.437 nan 8.310 nan 0.000 0.529 17 R N 0.122 120.360 120.500 -0.437 0.000 2.055 17 R HA 0.196 4.524 4.340 -0.019 0.000 0.226 17 R C 1.250 177.220 176.300 -0.549 0.000 1.135 17 R CA 1.556 57.260 56.100 -0.661 0.000 0.959 17 R CB -0.343 29.206 30.300 -1.251 0.000 0.854 17 R HN 0.495 nan 8.270 nan 0.000 0.431 18 F N -0.522 119.416 119.950 -0.021 0.000 2.754 18 F HA 0.333 4.847 4.527 -0.022 0.000 0.297 18 F C 1.438 177.231 175.800 -0.012 0.000 1.122 18 F CA 0.265 58.257 58.000 -0.013 0.000 1.400 18 F CB -0.255 38.738 39.000 -0.011 0.000 1.117 18 F HN 0.183 nan 8.300 nan 0.000 0.587 19 G N 0.786 109.629 108.800 0.071 0.000 2.305 19 G HA2 0.019 3.967 3.960 -0.019 0.000 0.287 19 G HA3 0.019 3.967 3.960 -0.019 0.000 0.287 19 G C 0.167 175.107 174.900 0.067 0.000 1.036 19 G CA 0.329 45.455 45.100 0.042 0.000 0.887 19 G HN 0.846 nan 8.290 nan 0.000 0.505 20 A N -1.320 121.561 122.820 0.101 0.000 2.594 20 A HA 0.806 5.115 4.320 -0.019 0.000 0.307 20 A C -0.135 177.500 177.584 0.085 0.000 1.203 20 A CA -0.424 51.659 52.037 0.077 0.000 0.644 20 A CB 0.614 19.654 19.000 0.066 0.000 1.349 20 A HN 0.356 nan 8.150 nan 0.000 0.510 21 K N 0.992 121.424 120.400 0.052 0.000 2.368 21 K HA 0.352 4.661 4.320 -0.019 0.000 0.282 21 K C 0.028 176.660 176.600 0.054 0.000 1.035 21 K CA 0.130 56.441 56.287 0.041 0.000 0.973 21 K CB 0.990 33.499 32.500 0.014 0.000 0.957 21 K HN 0.537 nan 8.250 nan 0.000 0.474 22 S N 2.727 118.461 115.700 0.057 0.000 2.531 22 S HA 0.182 4.641 4.470 -0.019 0.000 0.279 22 S C -0.256 174.368 174.600 0.040 0.000 1.305 22 S CA -0.679 57.561 58.200 0.068 0.000 1.058 22 S CB 0.094 63.324 63.200 0.050 0.000 0.899 22 S HN 0.300 nan 8.310 nan 0.000 0.493 23 I N 4.176 124.770 120.570 0.041 0.000 2.354 23 I HA 0.277 4.436 4.170 -0.019 0.000 0.286 23 I C 0.316 176.447 176.117 0.023 0.000 1.007 23 I CA -0.139 61.173 61.300 0.019 0.000 1.167 23 I CB 1.510 39.509 38.000 -0.002 0.000 1.320 23 I HN 0.510 nan 8.210 nan 0.000 0.458 24 S N 3.239 118.948 115.700 0.015 0.000 2.528 24 S HA 0.200 4.659 4.470 -0.019 0.000 0.277 24 S C 1.290 175.889 174.600 -0.002 0.000 1.297 24 S CA 0.077 58.282 58.200 0.009 0.000 1.052 24 S CB 0.579 63.782 63.200 0.005 0.000 0.917 24 S HN 0.808 nan 8.310 nan 0.000 0.492 25 T N 2.804 117.354 114.554 -0.006 0.000 3.081 25 T HA 0.217 4.556 4.350 -0.019 0.000 0.250 25 T C 1.388 176.076 174.700 -0.020 0.000 1.100 25 T CA 0.138 62.227 62.100 -0.018 0.000 1.038 25 T CB -0.396 68.459 68.868 -0.021 0.000 0.962 25 T HN 0.692 nan 8.240 nan 0.000 0.516 26 I N 0.762 121.324 120.570 -0.013 0.000 3.603 26 I HA 0.369 4.528 4.170 -0.019 0.000 0.297 26 I C 1.622 177.732 176.117 -0.011 0.000 1.269 26 I CA -0.176 61.116 61.300 -0.013 0.000 1.361 26 I CB -0.364 37.629 38.000 -0.011 0.000 1.063 26 I HN 0.336 nan 8.210 nan 0.000 0.448 27 A N 0.604 123.418 122.820 -0.009 0.000 2.452 27 A HA 0.448 4.757 4.320 -0.019 0.000 0.285 27 A C 0.889 178.465 177.584 -0.013 0.000 1.209 27 A CA -0.195 51.837 52.037 -0.008 0.000 0.940 27 A CB 0.739 19.737 19.000 -0.002 0.000 1.440 27 A HN 0.319 nan 8.150 nan 0.000 0.480 28 E N -1.609 118.584 120.200 -0.012 0.000 3.426 28 E HA -0.234 4.104 4.350 -0.019 0.000 0.291 28 E C 0.928 177.505 176.600 -0.039 0.000 0.898 28 E CA 1.409 57.796 56.400 -0.022 0.000 0.970 28 E CB -1.957 27.729 29.700 -0.023 0.000 1.489 28 E HN 0.891 nan 8.360 nan 0.000 0.461 29 S N -1.517 114.165 115.700 -0.030 0.000 2.559 29 S HA 0.229 4.688 4.470 -0.019 0.000 0.226 29 S C 1.168 175.755 174.600 -0.021 0.000 1.000 29 S CA -0.356 57.823 58.200 -0.035 0.000 0.948 29 S CB 0.527 63.710 63.200 -0.029 0.000 0.870 29 S HN 0.166 nan 8.310 nan 0.000 0.497 30 K N 0.753 121.147 120.400 -0.010 0.000 2.402 30 K HA 0.240 4.549 4.320 -0.019 0.000 0.204 30 K C -0.059 176.551 176.600 0.017 0.000 1.056 30 K CA -0.089 56.200 56.287 0.003 0.000 1.069 30 K CB 0.755 33.256 32.500 0.002 0.000 0.888 30 K HN 0.466 nan 8.250 nan 0.000 0.546 31 R N -0.856 119.655 120.500 0.018 0.000 2.854 31 R HA 0.335 4.664 4.340 -0.019 0.000 0.271 31 R C -0.866 175.474 176.300 0.068 0.000 0.994 31 R CA -0.754 55.376 56.100 0.049 0.000 0.945 31 R CB 0.181 30.504 30.300 0.037 0.000 1.194 31 R HN -0.222 nan 8.270 nan 0.000 0.476 32 F N 2.696 122.630 119.950 -0.028 0.000 2.543 32 F HA 0.271 4.787 4.527 -0.018 0.000 0.375 32 F C -1.678 174.096 175.800 -0.042 0.000 1.075 32 F CA -1.445 56.536 58.000 -0.031 0.000 1.225 32 F CB 0.563 39.543 39.000 -0.033 0.000 1.099 32 F HN 0.462 nan 8.300 nan 0.000 0.561 33 P HA -0.023 nan 4.420 nan 0.000 0.266 33 P C 0.577 177.842 177.300 -0.059 0.000 1.195 33 P CA 0.255 63.262 63.100 -0.155 0.000 0.768 33 P CB 0.647 32.209 31.700 -0.231 0.000 0.838 34 L N 1.232 122.384 121.223 -0.118 0.000 2.127 34 L HA 0.002 4.331 4.340 -0.019 0.000 0.203 34 L C 1.230 177.863 176.870 -0.395 0.000 1.080 34 L CA 1.026 55.687 54.840 -0.298 0.000 0.768 34 L CB -0.446 41.277 42.059 -0.560 0.000 0.924 34 L HN 0.494 nan 8.230 nan 0.000 0.444 35 H N -0.306 118.772 119.070 0.013 0.000 2.693 35 H HA 0.381 4.926 4.556 -0.019 0.000 0.348 35 H C -0.508 174.816 175.328 -0.006 0.000 1.222 35 H CA -0.749 55.302 56.048 0.006 0.000 1.270 35 H CB 0.997 30.757 29.762 -0.004 0.000 1.798 35 H HN 0.040 nan 8.280 nan 0.000 0.592 36 E N 0.486 120.767 120.200 0.135 0.000 2.342 36 E HA 0.349 4.687 4.350 -0.019 0.000 0.257 36 E C -0.246 176.371 176.600 0.029 0.000 1.150 36 E CA -0.402 56.032 56.400 0.057 0.000 0.926 36 E CB 1.455 31.180 29.700 0.042 0.000 1.074 36 E HN 0.291 nan 8.360 nan 0.000 0.449 37 M N 0.506 120.102 119.600 -0.006 0.000 2.470 37 M HA 0.310 4.779 4.480 -0.019 0.000 0.285 37 M C -1.090 175.182 176.300 -0.047 0.000 1.213 37 M CA -0.625 54.651 55.300 -0.041 0.000 0.901 37 M CB 2.077 34.642 32.600 -0.059 0.000 1.718 37 M HN 0.347 nan 8.290 nan 0.000 0.469 38 R N 1.797 122.255 120.500 -0.070 0.000 2.585 38 R HA -0.029 4.300 4.340 -0.019 0.000 0.275 38 R C 0.166 176.435 176.300 -0.052 0.000 1.018 38 R CA 0.256 56.319 56.100 -0.061 0.000 1.072 38 R CB 0.471 30.724 30.300 -0.078 0.000 0.953 38 R HN 0.678 nan 8.270 nan 0.000 0.419 39 D N 2.274 122.660 120.400 -0.025 0.000 2.104 39 D HA -0.175 4.453 4.640 -0.019 0.000 0.194 39 D C 0.933 177.251 176.300 0.031 0.000 0.994 39 D CA 1.574 55.573 54.000 -0.002 0.000 0.830 39 D CB 0.015 40.810 40.800 -0.007 0.000 0.959 39 D HN 0.546 nan 8.370 nan 0.000 0.452 40 D N -0.139 120.276 120.400 0.024 0.000 2.219 40 D HA -0.076 4.552 4.640 -0.019 0.000 0.205 40 D C 2.217 178.569 176.300 0.087 0.000 0.970 40 D CA 0.169 54.223 54.000 0.091 0.000 0.851 40 D CB -0.084 40.756 40.800 0.067 0.000 0.943 40 D HN 0.080 nan 8.370 nan 0.000 0.488 41 V N 1.225 121.088 119.914 -0.084 0.000 2.244 41 V HA -0.220 3.888 4.120 -0.019 0.000 0.244 41 V C 2.530 178.524 176.094 -0.167 0.000 1.042 41 V CA 1.780 63.884 62.300 -0.328 0.000 1.006 41 V CB -0.857 30.633 31.823 -0.555 0.000 0.641 41 V HN 0.192 nan 8.190 nan 0.000 0.446 42 A N -0.119 122.654 122.820 -0.079 0.000 1.873 42 A HA -0.311 3.998 4.320 -0.019 0.000 0.218 42 A C 2.141 179.757 177.584 0.053 0.000 1.193 42 A CA 2.416 54.443 52.037 -0.018 0.000 0.629 42 A CB -0.903 18.099 19.000 0.002 0.000 0.826 42 A HN 0.553 nan 8.150 nan 0.000 0.447 43 F N 0.570 120.510 119.950 -0.017 0.000 2.091 43 F HA -0.262 4.251 4.527 -0.023 0.000 0.299 43 F C 2.422 178.256 175.800 0.056 0.000 1.103 43 F CA 2.452 60.461 58.000 0.015 0.000 1.228 43 F CB -0.593 38.415 39.000 0.014 0.000 0.984 43 F HN 0.351 nan 8.300 nan 0.000 0.477 44 Q N 0.197 119.949 119.800 -0.081 0.000 2.079 44 Q HA -0.138 4.191 4.340 -0.019 0.000 0.200 44 Q C 2.407 178.387 176.000 -0.034 0.000 0.974 44 Q CA 1.927 57.667 55.803 -0.106 0.000 0.840 44 Q CB -0.233 28.632 28.738 0.213 0.000 0.898 44 Q HN 0.520 nan 8.270 nan 0.000 0.430 45 I N 0.513 121.132 120.570 0.081 0.000 2.113 45 I HA -0.362 3.797 4.170 -0.019 0.000 0.242 45 I C 2.100 178.204 176.117 -0.021 0.000 1.064 45 I CA 1.453 62.798 61.300 0.076 0.000 1.320 45 I CB -0.293 37.744 38.000 0.062 0.000 1.028 45 I HN 0.258 nan 8.210 nan 0.000 0.406 46 I N 0.320 120.846 120.570 -0.072 0.000 2.286 46 I HA -0.259 3.900 4.170 -0.019 0.000 0.245 46 I C 2.297 178.338 176.117 -0.126 0.000 1.104 46 I CA 1.455 62.706 61.300 -0.082 0.000 1.397 46 I CB -0.520 37.444 38.000 -0.060 0.000 1.072 46 I HN 0.316 nan 8.210 nan 0.000 0.417 47 N N 1.097 119.621 118.700 -0.293 0.000 2.244 47 N HA -0.220 4.509 4.740 -0.019 0.000 0.183 47 N C 1.498 177.013 175.510 0.009 0.000 1.016 47 N CA 1.543 54.421 53.050 -0.287 0.000 0.866 47 N CB -0.057 37.997 38.487 -0.722 0.000 0.980 47 N HN 0.138 nan 8.380 nan 0.000 0.430 48 D N 0.073 120.457 120.400 -0.026 0.000 2.144 48 D HA -0.157 4.472 4.640 -0.019 0.000 0.200 48 D C 1.594 177.942 176.300 0.080 0.000 0.978 48 D CA 1.125 55.124 54.000 -0.003 0.000 0.833 48 D CB -0.222 40.516 40.800 -0.103 0.000 0.961 48 D HN 0.737 nan 8.370 nan 0.000 0.470 49 E N 0.185 120.406 120.200 0.036 0.000 2.371 49 E HA -0.021 4.318 4.350 -0.019 0.000 0.194 49 E C 2.048 178.683 176.600 0.058 0.000 1.012 49 E CA 0.141 56.562 56.400 0.034 0.000 0.860 49 E CB -0.363 29.337 29.700 -0.000 0.000 0.811 49 E HN 0.232 nan 8.360 nan 0.000 0.502 50 L N 0.268 121.526 121.223 0.060 0.000 2.353 50 L HA -0.125 4.203 4.340 -0.019 0.000 0.220 50 L C 1.717 178.590 176.870 0.004 0.000 1.133 50 L CA 0.797 55.641 54.840 0.007 0.000 0.798 50 L CB -0.480 41.548 42.059 -0.050 0.000 0.922 50 L HN 0.126 nan 8.230 nan 0.000 0.445 51 Y N -0.081 120.183 120.300 -0.060 0.000 2.315 51 Y HA -0.233 4.304 4.550 -0.022 0.000 0.288 51 Y C 2.316 178.188 175.900 -0.045 0.000 1.154 51 Y CA 0.994 59.063 58.100 -0.051 0.000 1.229 51 Y CB -0.412 38.016 38.460 -0.054 0.000 0.980 51 Y HN 0.126 nan 8.280 nan 0.000 0.540 52 L N -0.433 120.851 121.223 0.102 0.000 2.362 52 L HA -0.135 4.194 4.340 -0.019 0.000 0.219 52 L C 0.201 177.074 176.870 0.005 0.000 1.134 52 L CA 0.544 55.407 54.840 0.039 0.000 0.807 52 L CB -0.610 41.461 42.059 0.019 0.000 0.927 52 L HN 0.114 nan 8.230 nan 0.000 0.447 53 D N 0.475 120.868 120.400 -0.012 0.000 2.362 53 D HA 0.234 4.863 4.640 -0.019 0.000 0.242 53 D C 0.522 176.799 176.300 -0.039 0.000 1.132 53 D CA 0.273 54.253 54.000 -0.034 0.000 0.907 53 D CB 1.128 41.896 40.800 -0.052 0.000 1.195 53 D HN 0.038 nan 8.370 nan 0.000 0.429 54 G N 0.110 108.887 108.800 -0.038 0.000 2.507 54 G HA2 0.172 4.120 3.960 -0.019 0.000 0.271 54 G HA3 0.172 4.120 3.960 -0.019 0.000 0.271 54 G C 0.845 175.715 174.900 -0.051 0.000 1.189 54 G CA -0.559 44.517 45.100 -0.040 0.000 0.859 54 G HN 0.515 nan 8.290 nan 0.000 0.542 55 N N -0.505 118.163 118.700 -0.055 0.000 2.353 55 N HA 0.229 4.957 4.740 -0.019 0.000 0.185 55 N C 1.360 176.846 175.510 -0.041 0.000 1.098 55 N CA 1.054 54.071 53.050 -0.056 0.000 0.872 55 N CB 0.376 38.826 38.487 -0.062 0.000 0.970 55 N HN 1.274 nan 8.380 nan 0.000 0.467 56 A N -0.707 122.092 122.820 -0.036 0.000 3.383 56 A HA -0.243 4.066 4.320 -0.019 0.000 0.264 56 A C 1.513 179.080 177.584 -0.028 0.000 1.154 56 A CA 1.048 53.072 52.037 -0.023 0.000 1.179 56 A CB -1.986 17.007 19.000 -0.012 0.000 1.133 56 A HN 0.282 nan 8.150 nan 0.000 0.933 57 R N -0.287 120.186 120.500 -0.045 0.000 2.235 57 R HA -0.001 4.327 4.340 -0.019 0.000 0.213 57 R C 1.453 177.720 176.300 -0.055 0.000 1.059 57 R CA 1.557 57.620 56.100 -0.061 0.000 0.997 57 R CB -0.236 30.017 30.300 -0.077 0.000 0.884 57 R HN 0.874 nan 8.270 nan 0.000 0.462 58 Q N 0.034 119.790 119.800 -0.075 0.000 2.159 58 Q HA 0.118 4.447 4.340 -0.019 0.000 0.217 58 Q C -0.231 175.839 176.000 0.116 0.000 0.818 58 Q CA -0.281 55.484 55.803 -0.063 0.000 1.008 58 Q CB 0.638 29.106 28.738 -0.450 0.000 1.148 58 Q HN 0.078 nan 8.270 nan 0.000 0.491 59 N N 1.262 119.984 118.700 0.037 0.000 2.414 59 N HA 0.121 4.850 4.740 -0.019 0.000 0.256 59 N C -0.184 175.314 175.510 -0.019 0.000 1.029 59 N CA 0.045 53.120 53.050 0.042 0.000 0.948 59 N CB 0.825 39.329 38.487 0.028 0.000 1.102 59 N HN 0.219 nan 8.380 nan 0.000 0.496 60 L N 2.881 124.094 121.223 -0.016 0.000 2.872 60 L HA 0.310 4.639 4.340 -0.019 0.000 0.245 60 L C 1.601 178.427 176.870 -0.073 0.000 1.211 60 L CA -0.170 54.588 54.840 -0.137 0.000 1.013 60 L CB 0.200 42.134 42.059 -0.208 0.000 1.326 60 L HN 0.528 nan 8.230 nan 0.000 0.525 61 A N -0.798 122.024 122.820 0.003 0.000 1.920 61 A HA 0.056 4.365 4.320 -0.019 0.000 0.209 61 A C 1.353 178.978 177.584 0.069 0.000 1.229 61 A CA 0.607 52.676 52.037 0.053 0.000 0.671 61 A CB -0.018 19.052 19.000 0.117 0.000 0.886 61 A HN 0.252 nan 8.150 nan 0.000 0.461 62 T N -1.542 113.068 114.554 0.093 0.000 2.918 62 T HA 0.336 4.675 4.350 -0.019 0.000 0.302 62 T C 0.323 175.107 174.700 0.140 0.000 1.045 62 T CA -0.212 61.998 62.100 0.183 0.000 1.114 62 T CB 0.034 68.989 68.868 0.146 0.000 0.965 62 T HN 0.172 nan 8.240 nan 0.000 0.540 63 F N 1.802 121.744 119.950 -0.014 0.000 2.743 63 F HA 0.264 4.780 4.527 -0.020 0.000 0.297 63 F C 1.685 177.407 175.800 -0.130 0.000 1.131 63 F CA -0.532 57.437 58.000 -0.053 0.000 1.426 63 F CB -0.229 38.785 39.000 0.023 0.000 1.116 63 F HN 0.465 nan 8.300 nan 0.000 0.583 64 C N 0.929 120.304 119.300 0.125 0.000 2.443 64 C HA 0.299 4.747 4.460 -0.019 0.000 0.369 64 C C 0.640 175.627 174.990 -0.005 0.000 1.241 64 C CA -1.284 57.770 59.018 0.060 0.000 2.413 64 C CB 0.382 28.143 27.740 0.035 0.000 2.451 64 C HN 0.164 nan 8.230 nan 0.000 0.595 65 Q N 1.271 121.076 119.800 0.009 0.000 2.315 65 Q HA 0.139 4.468 4.340 -0.019 0.000 0.289 65 Q C 1.032 177.046 176.000 0.025 0.000 1.044 65 Q CA 0.860 56.673 55.803 0.017 0.000 0.920 65 Q CB 0.639 29.406 28.738 0.049 0.000 1.214 65 Q HN 1.034 nan 8.270 nan 0.000 0.392 66 T N -2.627 111.962 114.554 0.059 0.000 3.130 66 T HA 0.093 4.431 4.350 -0.019 0.000 0.288 66 T C -0.176 174.593 174.700 0.114 0.000 0.936 66 T CA -0.545 61.587 62.100 0.053 0.000 0.897 66 T CB -0.082 68.802 68.868 0.028 0.000 1.178 66 T HN 0.456 nan 8.240 nan 0.000 0.543 67 W N 3.338 124.621 121.300 -0.029 0.000 2.316 67 W HA 0.550 5.206 4.660 -0.006 0.000 0.311 67 W C -1.125 175.406 176.519 0.021 0.000 1.217 67 W CA -0.741 56.595 57.345 -0.015 0.000 1.199 67 W CB 0.664 30.112 29.460 -0.019 0.000 1.202 67 W HN 0.023 nan 8.180 nan 0.000 0.528 68 D N 4.365 124.361 120.400 -0.673 0.000 2.198 68 D HA 0.071 4.700 4.640 -0.019 0.000 0.245 68 D C -1.133 174.571 176.300 -0.994 0.000 1.079 68 D CA 0.100 53.777 54.000 -0.537 0.000 0.854 68 D CB 1.661 42.273 40.800 -0.313 0.000 1.148 68 D HN 0.291 nan 8.370 nan 0.000 0.456 69 D N 1.606 121.690 120.400 -0.527 0.000 2.620 69 D HA 0.027 4.656 4.640 -0.019 0.000 0.252 69 D C 0.706 176.907 176.300 -0.166 0.000 1.207 69 D CA -0.448 53.273 54.000 -0.465 0.000 0.884 69 D CB 1.451 42.107 40.800 -0.240 0.000 1.262 69 D HN 0.269 nan 8.370 nan 0.000 0.552 70 E N 2.627 122.709 120.200 -0.196 0.000 2.130 70 E HA -0.245 4.094 4.350 -0.019 0.000 0.196 70 E C 0.863 177.409 176.600 -0.089 0.000 0.998 70 E CA 0.955 57.269 56.400 -0.143 0.000 0.806 70 E CB 0.276 29.889 29.700 -0.144 0.000 0.738 70 E HN 0.420 nan 8.360 nan 0.000 0.459 71 N N 0.038 118.663 118.700 -0.125 0.000 2.149 71 N HA -0.153 4.576 4.740 -0.019 0.000 0.188 71 N C 1.839 177.118 175.510 -0.384 0.000 1.019 71 N CA 1.082 53.976 53.050 -0.261 0.000 0.857 71 N CB -0.322 37.977 38.487 -0.314 0.000 0.997 71 N HN 0.061 nan 8.380 nan 0.000 0.426 72 V N 0.814 120.554 119.914 -0.290 0.000 2.358 72 V HA -0.190 3.918 4.120 -0.019 0.000 0.246 72 V C 2.097 178.103 176.094 -0.146 0.000 1.047 72 V CA 1.354 63.524 62.300 -0.217 0.000 1.035 72 V CB -0.629 31.136 31.823 -0.097 0.000 0.658 72 V HN 0.440 nan 8.190 nan 0.000 0.452 73 H N 0.420 119.388 119.070 -0.170 0.000 2.387 73 H HA -0.120 4.430 4.556 -0.010 0.000 0.299 73 H C 2.363 177.622 175.328 -0.115 0.000 1.099 73 H CA 1.684 57.653 56.048 -0.133 0.000 1.315 73 H CB 0.227 29.910 29.762 -0.132 0.000 1.380 73 H HN 0.423 nan 8.280 nan 0.000 0.513 74 K N 0.216 120.609 120.400 -0.012 0.000 2.186 74 K HA 0.002 4.310 4.320 -0.019 0.000 0.202 74 K C 2.363 178.924 176.600 -0.064 0.000 1.052 74 K CA 0.179 56.443 56.287 -0.038 0.000 0.965 74 K CB 0.244 32.710 32.500 -0.057 0.000 0.746 74 K HN 0.151 nan 8.250 nan 0.000 0.457 75 L N 0.623 121.782 121.223 -0.106 0.000 2.005 75 L HA -0.174 4.155 4.340 -0.019 0.000 0.207 75 L C 2.508 179.338 176.870 -0.067 0.000 1.072 75 L CA 0.957 55.742 54.840 -0.091 0.000 0.744 75 L CB -0.352 41.632 42.059 -0.125 0.000 0.895 75 L HN 0.210 nan 8.230 nan 0.000 0.433 76 M N -0.535 119.011 119.600 -0.090 0.000 2.192 76 M HA -0.298 4.171 4.480 -0.019 0.000 0.259 76 M C 1.819 178.077 176.300 -0.072 0.000 1.071 76 M CA 1.813 57.058 55.300 -0.091 0.000 1.082 76 M CB -1.222 31.293 32.600 -0.142 0.000 1.373 76 M HN 0.282 nan 8.290 nan 0.000 0.408 77 D N 0.094 120.459 120.400 -0.059 0.000 2.149 77 D HA -0.064 4.565 4.640 -0.019 0.000 0.201 77 D C 2.086 178.369 176.300 -0.028 0.000 0.972 77 D CA 0.789 54.766 54.000 -0.039 0.000 0.835 77 D CB 0.096 40.881 40.800 -0.025 0.000 0.966 77 D HN 0.313 nan 8.370 nan 0.000 0.476 78 L N -0.244 120.965 121.223 -0.023 0.000 2.141 78 L HA -0.053 4.276 4.340 -0.019 0.000 0.209 78 L C 2.137 179.001 176.870 -0.010 0.000 1.094 78 L CA 0.736 55.571 54.840 -0.008 0.000 0.763 78 L CB -0.154 41.904 42.059 -0.000 0.000 0.908 78 L HN -0.023 nan 8.230 nan 0.000 0.437 79 S N -0.475 115.208 115.700 -0.028 0.000 2.558 79 S HA 0.060 4.519 4.470 -0.019 0.000 0.217 79 S C 1.903 176.463 174.600 -0.066 0.000 0.975 79 S CA 0.014 58.189 58.200 -0.042 0.000 0.912 79 S CB -0.034 63.140 63.200 -0.042 0.000 0.776 79 S HN 0.292 nan 8.310 nan 0.000 0.526 80 I N 2.088 122.627 120.570 -0.052 0.000 2.290 80 I HA -0.292 3.866 4.170 -0.019 0.000 0.253 80 I C 1.136 177.215 176.117 -0.063 0.000 1.112 80 I CA 1.367 62.635 61.300 -0.054 0.000 1.377 80 I CB 0.015 37.992 38.000 -0.038 0.000 1.060 80 I HN 0.260 nan 8.210 nan 0.000 0.428 81 N N 0.346 119.007 118.700 -0.065 0.000 2.250 81 N HA 0.080 4.809 4.740 -0.019 0.000 0.190 81 N C -0.108 175.271 175.510 -0.218 0.000 1.116 81 N CA 0.174 53.182 53.050 -0.071 0.000 0.881 81 N CB 0.279 38.771 38.487 0.008 0.000 1.006 81 N HN 0.219 nan 8.380 nan 0.000 0.491 82 K N 1.862 122.062 120.400 -0.334 0.000 2.382 82 K HA 0.038 4.347 4.320 -0.019 0.000 0.286 82 K C -0.125 176.020 176.600 -0.759 0.000 1.062 82 K CA -0.081 55.709 56.287 -0.829 0.000 1.000 82 K CB 0.139 32.412 32.500 -0.379 0.000 0.954 82 K HN -0.024 nan 8.250 nan 0.000 0.470 83 N N 2.850 120.886 118.700 -1.107 0.000 2.406 83 N HA -0.034 4.695 4.740 -0.019 0.000 0.251 83 N C 0.295 175.673 175.510 -0.221 0.000 1.069 83 N CA -0.368 52.434 53.050 -0.413 0.000 0.947 83 N CB 0.420 38.795 38.487 -0.188 0.000 1.111 83 N HN 0.623 nan 8.380 nan 0.000 0.497 84 W N 4.969 126.119 121.300 -0.251 0.000 2.421 84 W HA -0.078 4.570 4.660 -0.020 0.000 0.270 84 W C 1.285 177.697 176.519 -0.177 0.000 1.233 84 W CA 0.565 57.799 57.345 -0.185 0.000 1.226 84 W CB -0.002 29.365 29.460 -0.155 0.000 1.121 84 W HN 0.622 nan 8.180 nan 0.000 0.579 85 I N 0.277 120.636 120.570 -0.351 0.000 3.603 85 I HA 0.026 4.185 4.170 -0.019 0.000 0.297 85 I C 0.398 176.225 176.117 -0.484 0.000 1.269 85 I CA 0.684 61.606 61.300 -0.629 0.000 1.361 85 I CB -0.334 37.232 38.000 -0.725 0.000 1.063 85 I HN -0.258 nan 8.210 nan 0.000 0.448 86 D N 0.623 120.862 120.400 -0.269 0.000 2.522 86 D HA 0.069 4.697 4.640 -0.019 0.000 0.218 86 D C 1.100 177.320 176.300 -0.134 0.000 1.149 86 D CA -0.023 53.904 54.000 -0.121 0.000 0.981 86 D CB 0.703 41.569 40.800 0.110 0.000 1.041 86 D HN -0.094 nan 8.370 nan 0.000 0.518 87 K N 1.012 121.202 120.400 -0.350 0.000 2.442 87 K HA -0.047 4.262 4.320 -0.019 0.000 0.198 87 K C 1.559 177.954 176.600 -0.341 0.000 1.042 87 K CA 0.541 56.566 56.287 -0.437 0.000 0.958 87 K CB 0.240 32.274 32.500 -0.778 0.000 0.766 87 K HN 0.430 nan 8.250 nan 0.000 0.474 88 E N -0.262 119.799 120.200 -0.233 0.000 2.030 88 E HA -0.143 4.195 4.350 -0.019 0.000 0.189 88 E C 1.523 178.058 176.600 -0.109 0.000 0.974 88 E CA 0.823 57.176 56.400 -0.078 0.000 0.807 88 E CB 0.134 29.841 29.700 0.011 0.000 0.771 88 E HN 0.156 nan 8.360 nan 0.000 0.451 89 E N -0.623 119.464 120.200 -0.190 0.000 2.216 89 E HA -0.092 4.247 4.350 -0.019 0.000 0.192 89 E C -0.241 175.962 176.600 -0.662 0.000 0.988 89 E CA 0.786 56.918 56.400 -0.448 0.000 0.834 89 E CB 0.182 29.506 29.700 -0.627 0.000 0.772 89 E HN 0.247 nan 8.360 nan 0.000 0.479 90 Y N -0.587 119.671 120.300 -0.070 0.000 2.553 90 Y HA 0.321 4.860 4.550 -0.020 0.000 0.369 90 Y C -1.946 173.908 175.900 -0.076 0.000 0.964 90 Y CA -2.250 55.813 58.100 -0.061 0.000 1.156 90 Y CB 1.057 39.481 38.460 -0.060 0.000 1.218 90 Y HN 0.121 nan 8.280 nan 0.000 0.630 91 P HA -0.113 nan 4.420 nan 0.000 0.225 91 P C 1.531 178.837 177.300 0.009 0.000 1.156 91 P CA 0.952 64.043 63.100 -0.015 0.000 0.787 91 P CB 0.604 32.296 31.700 -0.013 0.000 0.802 92 Q N -0.261 119.559 119.800 0.033 0.000 2.212 92 Q HA 0.043 4.372 4.340 -0.019 0.000 0.199 92 Q C 2.237 178.259 176.000 0.038 0.000 0.950 92 Q CA 1.382 57.206 55.803 0.035 0.000 0.863 92 Q CB -0.950 27.816 28.738 0.047 0.000 0.944 92 Q HN 0.001 nan 8.270 nan 0.000 0.465 93 S N -0.082 115.660 115.700 0.071 0.000 2.368 93 S HA -0.082 4.376 4.470 -0.019 0.000 0.224 93 S C 1.845 176.474 174.600 0.049 0.000 1.029 93 S CA 0.915 59.159 58.200 0.072 0.000 0.988 93 S CB -0.457 62.803 63.200 0.099 0.000 0.838 93 S HN 0.578 nan 8.310 nan 0.000 0.462 94 A N 1.661 124.487 122.820 0.010 0.000 1.892 94 A HA -0.039 4.269 4.320 -0.019 0.000 0.218 94 A C 2.354 179.935 177.584 -0.005 0.000 1.188 94 A CA 1.965 53.976 52.037 -0.043 0.000 0.631 94 A CB -1.219 17.713 19.000 -0.113 0.000 0.822 94 A HN 0.542 nan 8.150 nan 0.000 0.447 95 A N -0.247 122.568 122.820 -0.008 0.000 1.908 95 A HA -0.120 4.189 4.320 -0.019 0.000 0.218 95 A C 2.165 179.720 177.584 -0.048 0.000 1.181 95 A CA 1.623 53.652 52.037 -0.013 0.000 0.627 95 A CB -0.592 18.403 19.000 -0.008 0.000 0.818 95 A HN 0.524 nan 8.150 nan 0.000 0.445 96 I N -0.625 119.893 120.570 -0.086 0.000 2.163 96 I HA -0.246 3.913 4.170 -0.019 0.000 0.240 96 I C 2.325 178.393 176.117 -0.083 0.000 1.081 96 I CA 1.809 62.964 61.300 -0.242 0.000 1.353 96 I CB -0.545 37.290 38.000 -0.275 0.000 1.054 96 I HN 0.422 nan 8.210 nan 0.000 0.407 97 D N 1.377 121.834 120.400 0.094 0.000 2.230 97 D HA -0.255 4.373 4.640 -0.019 0.000 0.189 97 D C 2.166 178.612 176.300 0.243 0.000 1.006 97 D CA 1.977 56.146 54.000 0.282 0.000 0.853 97 D CB -0.273 40.752 40.800 0.374 0.000 0.959 97 D HN 0.231 nan 8.370 nan 0.000 0.449 98 L N -0.511 120.802 121.223 0.149 0.000 2.127 98 L HA -0.156 4.172 4.340 -0.019 0.000 0.211 98 L C 2.834 179.749 176.870 0.074 0.000 1.089 98 L CA 1.106 56.020 54.840 0.124 0.000 0.757 98 L CB -0.446 41.661 42.059 0.081 0.000 0.899 98 L HN 0.092 nan 8.230 nan 0.000 0.434 99 R N -0.771 119.743 120.500 0.023 0.000 2.073 99 R HA -0.149 4.180 4.340 -0.019 0.000 0.234 99 R C 2.464 178.787 176.300 0.038 0.000 1.134 99 R CA 1.781 57.885 56.100 0.007 0.000 0.952 99 R CB -0.614 29.642 30.300 -0.073 0.000 0.850 99 R HN 0.412 nan 8.270 nan 0.000 0.433 100 C N 0.002 119.335 119.300 0.055 0.000 2.413 100 C HA -0.087 4.362 4.460 -0.019 0.000 0.276 100 C C 2.689 177.503 174.990 -0.293 0.000 1.248 100 C CA 0.463 59.472 59.018 -0.015 0.000 1.742 100 C CB -0.737 26.970 27.740 -0.055 0.000 2.017 100 C HN 0.309 nan 8.230 nan 0.000 0.481 101 V N 1.738 121.577 119.914 -0.125 0.000 2.287 101 V HA -0.231 3.878 4.120 -0.019 0.000 0.248 101 V C 2.234 178.269 176.094 -0.098 0.000 1.053 101 V CA 2.228 64.493 62.300 -0.059 0.000 1.027 101 V CB -0.701 31.228 31.823 0.177 0.000 0.646 101 V HN 0.516 nan 8.190 nan 0.000 0.447 102 N N -0.471 118.197 118.700 -0.052 0.000 2.223 102 N HA -0.092 4.636 4.740 -0.019 0.000 0.185 102 N C 1.740 177.168 175.510 -0.136 0.000 1.016 102 N CA 1.450 54.462 53.050 -0.064 0.000 0.863 102 N CB -0.258 38.214 38.487 -0.024 0.000 0.983 102 N HN 0.465 nan 8.380 nan 0.000 0.429 103 M N -0.615 118.876 119.600 -0.181 0.000 2.160 103 M HA -0.039 4.430 4.480 -0.019 0.000 0.264 103 M C 1.989 178.011 176.300 -0.464 0.000 1.073 103 M CA 0.829 55.962 55.300 -0.278 0.000 1.142 103 M CB -0.176 32.273 32.600 -0.251 0.000 1.358 103 M HN -0.116 nan 8.290 nan 0.000 0.422 104 V N 0.773 120.346 119.914 -0.568 0.000 2.343 104 V HA -0.257 3.852 4.120 -0.019 0.000 0.247 104 V C 2.652 178.296 176.094 -0.750 0.000 1.051 104 V CA 2.090 63.893 62.300 -0.829 0.000 1.036 104 V CB -1.166 30.095 31.823 -0.937 0.000 0.654 104 V HN 0.509 nan 8.190 nan 0.000 0.451 105 A N 0.031 122.620 122.820 -0.385 0.000 1.930 105 A HA -0.281 4.028 4.320 -0.019 0.000 0.217 105 A C 2.041 179.545 177.584 -0.134 0.000 1.175 105 A CA 2.021 53.974 52.037 -0.140 0.000 0.627 105 A CB -0.693 18.275 19.000 -0.053 0.000 0.815 105 A HN 0.604 nan 8.150 nan 0.000 0.443 106 D N -0.653 119.623 120.400 -0.205 0.000 2.182 106 D HA -0.147 4.481 4.640 -0.019 0.000 0.201 106 D C 1.656 177.783 176.300 -0.289 0.000 0.986 106 D CA 1.185 55.066 54.000 -0.198 0.000 0.847 106 D CB -0.163 40.526 40.800 -0.186 0.000 0.942 106 D HN 0.289 nan 8.370 nan 0.000 0.467 107 L N -0.687 120.296 121.223 -0.400 0.000 2.240 107 L HA 0.034 4.363 4.340 -0.019 0.000 0.211 107 L C 0.987 177.678 176.870 -0.298 0.000 1.106 107 L CA 0.858 55.430 54.840 -0.446 0.000 0.793 107 L CB -0.161 41.538 42.059 -0.600 0.000 0.927 107 L HN 0.187 nan 8.230 nan 0.000 0.446 108 W N -0.170 120.968 121.300 -0.269 0.000 3.330 108 W HA 0.229 4.877 4.660 -0.019 0.000 0.348 108 W C 0.442 176.901 176.519 -0.101 0.000 1.205 108 W CA -0.337 56.828 57.345 -0.300 0.000 1.841 108 W CB -1.049 28.192 29.460 -0.364 0.000 1.084 108 W HN 0.322 nan 8.180 nan 0.000 0.665 109 H N -1.314 117.809 119.070 0.089 0.000 2.862 109 H HA -0.154 4.391 4.556 -0.018 0.000 0.290 109 H C 0.919 176.315 175.328 0.113 0.000 1.211 109 H CA 0.834 56.906 56.048 0.040 0.000 1.140 109 H CB -1.713 28.020 29.762 -0.048 0.000 1.341 109 H HN 0.099 nan 8.280 nan 0.000 0.392 110 A N 1.442 124.401 122.820 0.231 0.000 2.548 110 A HA 0.285 4.594 4.320 -0.019 0.000 0.247 110 A C -1.554 175.978 177.584 -0.087 0.000 1.067 110 A CA -0.680 51.301 52.037 -0.093 0.000 0.757 110 A CB 0.131 19.024 19.000 -0.178 0.000 0.996 110 A HN 0.039 nan 8.150 nan 0.000 0.504 111 P HA 0.133 nan 4.420 nan 0.000 0.261 111 P C 0.122 177.383 177.300 -0.066 0.000 1.173 111 P CA 0.761 63.818 63.100 -0.072 0.000 0.760 111 P CB 0.396 32.046 31.700 -0.085 0.000 0.783 112 A N 6.347 129.144 122.820 -0.038 0.000 2.573 112 A HA 0.145 4.454 4.320 -0.019 0.000 0.250 112 A C -1.498 176.066 177.584 -0.033 0.000 1.049 112 A CA -0.670 51.348 52.037 -0.032 0.000 0.767 112 A CB -1.191 17.797 19.000 -0.020 0.000 0.965 112 A HN 0.426 nan 8.150 nan 0.000 0.514 113 P HA 0.108 nan 4.420 nan 0.000 0.267 113 P C 0.273 177.564 177.300 -0.014 0.000 1.209 113 P CA -0.159 62.927 63.100 -0.023 0.000 0.763 113 P CB 0.797 32.490 31.700 -0.013 0.000 0.816 114 K N 2.695 123.087 120.400 -0.014 0.000 2.077 114 K HA -0.215 4.094 4.320 -0.019 0.000 0.213 114 K C 1.033 177.630 176.600 -0.005 0.000 1.051 114 K CA 2.151 58.432 56.287 -0.010 0.000 0.929 114 K CB -0.474 32.020 32.500 -0.010 0.000 0.715 114 K HN 0.562 nan 8.250 nan 0.000 0.451 115 N N -0.983 117.717 118.700 -0.001 0.000 2.535 115 N HA 0.203 4.932 4.740 -0.019 0.000 0.294 115 N C 0.592 176.107 175.510 0.008 0.000 1.408 115 N CA 0.156 53.208 53.050 0.003 0.000 0.927 115 N CB 0.810 39.300 38.487 0.005 0.000 1.276 115 N HN 0.277 nan 8.380 nan 0.000 0.505 116 G N -0.150 108.653 108.800 0.005 0.000 2.435 116 G HA2 -0.360 3.589 3.960 -0.019 0.000 0.245 116 G HA3 -0.360 3.589 3.960 -0.019 0.000 0.245 116 G C 0.013 174.920 174.900 0.012 0.000 1.073 116 G CA 0.605 45.710 45.100 0.008 0.000 0.638 116 G HN 0.667 nan 8.290 nan 0.000 0.521 117 Q N 1.369 121.180 119.800 0.019 0.000 2.368 117 Q HA 0.783 5.112 4.340 -0.019 0.000 0.263 117 Q C 0.383 176.406 176.000 0.038 0.000 1.009 117 Q CA 0.455 56.277 55.803 0.032 0.000 0.818 117 Q CB 0.985 29.750 28.738 0.044 0.000 1.239 117 Q HN 1.107 nan 8.270 nan 0.000 0.464 118 A N 2.816 125.659 122.820 0.038 0.000 2.409 118 A HA 0.352 4.660 4.320 -0.019 0.000 0.246 118 A C -0.476 177.171 177.584 0.103 0.000 1.099 118 A CA -0.316 51.749 52.037 0.047 0.000 0.789 118 A CB 0.487 19.504 19.000 0.027 0.000 1.053 118 A HN 0.572 nan 8.150 nan 0.000 0.503 119 V N 1.740 121.734 119.914 0.135 0.000 2.288 119 V HA 0.623 4.731 4.120 -0.019 0.000 0.266 119 V C 0.748 177.101 176.094 0.432 0.000 1.048 119 V CA 0.724 63.161 62.300 0.227 0.000 0.842 119 V CB -0.254 31.677 31.823 0.180 0.000 1.064 119 V HN 1.362 nan 8.190 nan 0.000 0.472 120 G N 2.481 111.555 108.800 0.458 0.000 2.488 120 G HA2 0.657 4.606 3.960 -0.019 0.000 0.301 120 G HA3 0.657 4.606 3.960 -0.019 0.000 0.301 120 G C -1.194 174.042 174.900 0.558 0.000 1.339 120 G CA -0.272 45.182 45.100 0.590 0.000 0.803 120 G HN 0.480 nan 8.290 nan 0.000 0.482 121 T N -0.311 114.586 114.554 0.571 0.000 2.932 121 T HA 0.417 4.756 4.350 -0.019 0.000 0.318 121 T C -0.941 174.001 174.700 0.404 0.000 1.265 121 T CA -0.706 61.703 62.100 0.515 0.000 1.036 121 T CB 1.486 70.654 68.868 0.500 0.000 1.209 121 T HN 0.718 nan 8.240 nan 0.000 0.484 122 N N 2.020 120.857 118.700 0.228 0.000 2.479 122 N HA 0.332 5.061 4.740 -0.019 0.000 0.257 122 N C -0.221 174.999 175.510 -0.485 0.000 1.232 122 N CA 0.404 53.157 53.050 -0.496 0.000 0.920 122 N CB 0.920 38.940 38.487 -0.778 0.000 1.105 122 N HN 0.835 nan 8.380 nan 0.000 0.444 123 T N 0.006 114.214 114.554 -0.578 0.000 2.812 123 T HA 0.337 4.675 4.350 -0.019 0.000 0.294 123 T C 1.186 175.630 174.700 -0.426 0.000 1.159 123 T CA -0.797 61.050 62.100 -0.422 0.000 1.008 123 T CB 0.773 69.512 68.868 -0.215 0.000 1.289 123 T HN 0.223 nan 8.240 nan 0.000 0.514 124 I N 1.007 121.406 120.570 -0.286 0.000 3.001 124 I HA 0.305 4.464 4.170 -0.019 0.000 0.268 124 I C 1.405 177.490 176.117 -0.052 0.000 1.267 124 I CA 1.181 62.368 61.300 -0.188 0.000 1.472 124 I CB -1.071 36.853 38.000 -0.127 0.000 1.089 124 I HN 1.060 nan 8.210 nan 0.000 0.468 125 G N -1.635 107.115 108.800 -0.083 0.000 2.313 125 G HA2 0.123 4.072 3.960 -0.019 0.000 0.296 125 G HA3 0.123 4.072 3.960 -0.019 0.000 0.296 125 G C 0.243 175.108 174.900 -0.058 0.000 1.356 125 G CA 0.031 45.127 45.100 -0.006 0.000 0.833 125 G HN -0.198 nan 8.290 nan 0.000 0.552 126 S N -0.536 115.146 115.700 -0.030 0.000 2.382 126 S HA -0.085 4.374 4.470 -0.019 0.000 0.228 126 S C 2.676 177.225 174.600 -0.086 0.000 1.027 126 S CA 2.048 60.233 58.200 -0.025 0.000 0.991 126 S CB -0.289 62.918 63.200 0.012 0.000 0.823 126 S HN 0.604 nan 8.310 nan 0.000 0.469 127 S N 0.823 116.477 115.700 -0.076 0.000 2.365 127 S HA -0.199 4.260 4.470 -0.019 0.000 0.225 127 S C 1.908 176.436 174.600 -0.119 0.000 1.039 127 S CA 1.489 59.619 58.200 -0.117 0.000 1.033 127 S CB -0.314 62.861 63.200 -0.042 0.000 0.887 127 S HN 0.631 nan 8.310 nan 0.000 0.447 128 E N 0.674 120.828 120.200 -0.077 0.000 2.072 128 E HA -0.070 4.268 4.350 -0.019 0.000 0.190 128 E C 2.224 178.758 176.600 -0.111 0.000 0.982 128 E CA 0.811 57.168 56.400 -0.072 0.000 0.803 128 E CB -0.250 29.409 29.700 -0.068 0.000 0.755 128 E HN 0.454 nan 8.360 nan 0.000 0.453 129 A N 0.746 123.508 122.820 -0.097 0.000 1.917 129 A HA -0.238 4.071 4.320 -0.019 0.000 0.219 129 A C 2.500 179.999 177.584 -0.143 0.000 1.182 129 A CA 1.616 53.614 52.037 -0.064 0.000 0.633 129 A CB -1.095 17.909 19.000 0.008 0.000 0.819 129 A HN 0.527 nan 8.150 nan 0.000 0.448 130 C N -0.611 118.521 119.300 -0.280 0.000 2.432 130 C HA -0.149 4.300 4.460 -0.019 0.000 0.277 130 C C 2.973 177.512 174.990 -0.751 0.000 1.249 130 C CA 1.450 60.089 59.018 -0.632 0.000 1.725 130 C CB -1.189 25.880 27.740 -1.119 0.000 2.028 130 C HN 0.650 nan 8.230 nan 0.000 0.477 131 M N 0.077 119.360 119.600 -0.530 0.000 2.213 131 M HA -0.114 4.354 4.480 -0.019 0.000 0.263 131 M C 2.083 178.171 176.300 -0.353 0.000 1.062 131 M CA 1.650 56.693 55.300 -0.428 0.000 1.105 131 M CB -0.762 31.764 32.600 -0.124 0.000 1.385 131 M HN 0.393 nan 8.290 nan 0.000 0.417 132 L N 0.054 121.152 121.223 -0.208 0.000 2.027 132 L HA -0.101 4.228 4.340 -0.019 0.000 0.206 132 L C 2.825 179.852 176.870 0.261 0.000 1.074 132 L CA 1.432 56.256 54.840 -0.026 0.000 0.745 132 L CB -1.314 40.750 42.059 0.009 0.000 0.898 132 L HN 0.387 nan 8.230 nan 0.000 0.433 133 G N -0.308 108.506 108.800 0.023 0.000 2.418 133 G HA2 -0.203 3.746 3.960 -0.019 0.000 0.217 133 G HA3 -0.203 3.746 3.960 -0.019 0.000 0.217 133 G C 1.568 176.430 174.900 -0.063 0.000 1.158 133 G CA 0.773 45.855 45.100 -0.030 0.000 0.771 133 G HN 0.487 nan 8.290 nan 0.000 0.545 134 G N 0.707 109.286 108.800 -0.368 0.000 2.459 134 G HA2 -0.228 3.720 3.960 -0.019 0.000 0.217 134 G HA3 -0.228 3.720 3.960 -0.019 0.000 0.217 134 G C 1.903 176.850 174.900 0.079 0.000 1.183 134 G CA 1.061 45.855 45.100 -0.510 0.000 0.776 134 G HN 0.391 nan 8.290 nan 0.000 0.552 135 M N 0.732 120.392 119.600 0.100 0.000 2.080 135 M HA -0.089 4.380 4.480 -0.019 0.000 0.260 135 M C 3.094 179.639 176.300 0.409 0.000 1.068 135 M CA 1.529 56.976 55.300 0.245 0.000 1.109 135 M CB -0.353 32.323 32.600 0.127 0.000 1.342 135 M HN 0.348 nan 8.290 nan 0.000 0.405 136 A N 0.034 123.072 122.820 0.364 0.000 1.883 136 A HA -0.215 4.094 4.320 -0.019 0.000 0.217 136 A C 2.148 179.953 177.584 0.368 0.000 1.186 136 A CA 1.755 53.987 52.037 0.324 0.000 0.624 136 A CB -0.669 18.607 19.000 0.460 0.000 0.822 136 A HN 0.468 nan 8.150 nan 0.000 0.444 137 M N -0.924 118.885 119.600 0.348 0.000 2.065 137 M HA -0.196 4.273 4.480 -0.019 0.000 0.259 137 M C 2.342 178.857 176.300 0.359 0.000 1.069 137 M CA 2.280 57.764 55.300 0.307 0.000 1.110 137 M CB -0.246 32.480 32.600 0.210 0.000 1.328 137 M HN 0.534 nan 8.290 nan 0.000 0.405 138 K N -0.388 120.253 120.400 0.402 0.000 2.103 138 K HA -0.227 4.082 4.320 -0.019 0.000 0.207 138 K C 1.972 178.858 176.600 0.477 0.000 1.048 138 K CA 1.486 58.029 56.287 0.427 0.000 0.930 138 K CB -0.244 32.518 32.500 0.437 0.000 0.716 138 K HN 0.486 nan 8.250 nan 0.000 0.444 139 W N 1.375 122.822 121.300 0.245 0.000 2.388 139 W HA -0.086 4.563 4.660 -0.018 0.000 0.294 139 W C 2.078 178.693 176.519 0.160 0.000 1.212 139 W CA 0.912 58.368 57.345 0.185 0.000 1.271 139 W CB -0.032 29.491 29.460 0.105 0.000 1.126 139 W HN 0.185 nan 8.180 nan 0.000 0.535 140 R N -0.875 119.850 120.500 0.376 0.000 2.081 140 R HA -0.230 4.098 4.340 -0.019 0.000 0.235 140 R C 1.996 178.428 176.300 0.219 0.000 1.131 140 R CA 2.119 58.370 56.100 0.251 0.000 0.960 140 R CB -1.173 29.271 30.300 0.240 0.000 0.856 140 R HN 0.222 nan 8.270 nan 0.000 0.436 141 W N 1.671 123.031 121.300 0.101 0.000 2.354 141 W HA -0.138 4.510 4.660 -0.019 0.000 0.315 141 W C 2.210 178.741 176.519 0.020 0.000 1.206 141 W CA 1.108 58.491 57.345 0.064 0.000 1.290 141 W CB -0.189 29.317 29.460 0.076 0.000 1.152 141 W HN -0.135 nan 8.180 nan 0.000 0.489 142 R N 0.704 121.219 120.500 0.026 0.000 2.094 142 R HA -0.221 4.107 4.340 -0.019 0.000 0.239 142 R C 2.310 178.406 176.300 -0.339 0.000 1.137 142 R CA 2.256 58.165 56.100 -0.318 0.000 0.943 142 R CB -0.683 29.483 30.300 -0.223 0.000 0.850 142 R HN 0.241 nan 8.270 nan 0.000 0.433 143 K N -0.125 120.175 120.400 -0.166 0.000 2.032 143 K HA -0.192 4.116 4.320 -0.019 0.000 0.209 143 K C 2.244 178.754 176.600 -0.150 0.000 1.048 143 K CA 1.321 57.538 56.287 -0.117 0.000 0.927 143 K CB -0.194 32.297 32.500 -0.015 0.000 0.712 143 K HN 0.136 nan 8.250 nan 0.000 0.441 144 R N 0.218 120.622 120.500 -0.160 0.000 2.081 144 R HA -0.070 4.259 4.340 -0.019 0.000 0.235 144 R C 2.332 178.499 176.300 -0.221 0.000 1.131 144 R CA 1.344 57.355 56.100 -0.148 0.000 0.960 144 R CB 0.014 30.253 30.300 -0.101 0.000 0.856 144 R HN 0.157 nan 8.270 nan 0.000 0.436 145 M N -0.037 119.322 119.600 -0.402 0.000 2.200 145 M HA -0.110 4.358 4.480 -0.019 0.000 0.265 145 M C 1.782 177.915 176.300 -0.277 0.000 1.066 145 M CA 1.503 56.553 55.300 -0.416 0.000 1.127 145 M CB -0.596 31.546 32.600 -0.764 0.000 1.379 145 M HN 0.188 nan 8.290 nan 0.000 0.420 146 E N 0.655 120.698 120.200 -0.261 0.000 2.051 146 E HA -0.127 4.212 4.350 -0.019 0.000 0.192 146 E C 2.081 178.609 176.600 -0.120 0.000 0.991 146 E CA 1.331 57.629 56.400 -0.169 0.000 0.799 146 E CB -0.095 29.516 29.700 -0.148 0.000 0.748 146 E HN 0.490 nan 8.360 nan 0.000 0.449 147 A N 0.984 123.736 122.820 -0.112 0.000 2.019 147 A HA -0.066 4.242 4.320 -0.019 0.000 0.219 147 A C 2.176 179.717 177.584 -0.073 0.000 1.164 147 A CA 1.545 53.535 52.037 -0.078 0.000 0.644 147 A CB -0.300 18.662 19.000 -0.064 0.000 0.805 147 A HN 0.274 nan 8.150 nan 0.000 0.449 148 A N -2.075 120.689 122.820 -0.092 0.000 2.275 148 A HA 0.435 4.744 4.320 -0.019 0.000 0.212 148 A C 1.713 179.257 177.584 -0.065 0.000 1.201 148 A CA 1.100 53.093 52.037 -0.074 0.000 0.843 148 A CB -0.701 18.251 19.000 -0.080 0.000 0.873 148 A HN 1.828 nan 8.150 nan 0.000 0.492 149 G N -0.549 108.206 108.800 -0.074 0.000 2.136 149 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.242 149 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.242 149 G C 0.079 174.943 174.900 -0.060 0.000 0.989 149 G CA 0.557 45.621 45.100 -0.059 0.000 0.682 149 G HN 0.564 nan 8.290 nan 0.000 0.522 150 K N 0.393 120.743 120.400 -0.084 0.000 2.156 150 K HA 0.546 4.855 4.320 -0.019 0.000 0.250 150 K C -2.543 174.006 176.600 -0.084 0.000 0.955 150 K CA -2.087 54.157 56.287 -0.070 0.000 0.855 150 K CB 1.706 34.169 32.500 -0.062 0.000 1.101 150 K HN -0.035 nan 8.250 nan 0.000 0.434 151 P HA 0.002 nan 4.420 nan 0.000 0.268 151 P C 0.044 177.344 177.300 -0.000 0.000 1.205 151 P CA -0.090 63.004 63.100 -0.010 0.000 0.771 151 P CB 0.514 32.233 31.700 0.032 0.000 0.858 152 T N -2.990 111.565 114.554 0.000 0.000 3.228 152 T HA 0.092 4.431 4.350 -0.019 0.000 0.278 152 T C 0.404 175.276 174.700 0.287 0.000 1.014 152 T CA -0.295 61.839 62.100 0.055 0.000 0.904 152 T CB -0.541 68.222 68.868 -0.175 0.000 1.110 152 T HN 0.370 nan 8.240 nan 0.000 0.541 153 D N 0.723 121.249 120.400 0.210 0.000 2.363 153 D HA 0.100 4.729 4.640 -0.019 0.000 0.214 153 D C 0.404 176.789 176.300 0.141 0.000 1.093 153 D CA -0.350 53.742 54.000 0.153 0.000 0.837 153 D CB 0.200 41.051 40.800 0.087 0.000 0.948 153 D HN 0.351 nan 8.370 nan 0.000 0.507 154 K N 1.745 122.255 120.400 0.184 0.000 3.084 154 K HA 0.263 4.572 4.320 -0.019 0.000 0.172 154 K C -2.696 173.887 176.600 -0.029 0.000 1.078 154 K CA -1.353 54.983 56.287 0.082 0.000 0.875 154 K CB 1.895 34.442 32.500 0.078 0.000 1.064 154 K HN 0.090 nan 8.250 nan 0.000 0.597 155 P HA 0.040 nan 4.420 nan 0.000 0.275 155 P C -1.119 176.010 177.300 -0.286 0.000 1.227 155 P CA -0.285 62.477 63.100 -0.564 0.000 0.781 155 P CB 0.770 32.103 31.700 -0.612 0.000 0.906 156 N N 1.899 120.421 118.700 -0.297 0.000 2.312 156 N HA 0.554 5.283 4.740 -0.019 0.000 0.296 156 N C -1.391 174.028 175.510 -0.152 0.000 1.193 156 N CA -0.973 51.985 53.050 -0.153 0.000 0.773 156 N CB 1.106 39.534 38.487 -0.099 0.000 1.435 156 N HN 0.206 nan 8.380 nan 0.000 0.484 157 L N 1.148 122.328 121.223 -0.072 0.000 2.365 157 L HA 0.670 4.999 4.340 -0.019 0.000 0.273 157 L C -1.521 175.294 176.870 -0.092 0.000 1.000 157 L CA -0.882 53.919 54.840 -0.066 0.000 0.819 157 L CB 1.715 43.793 42.059 0.032 0.000 1.284 157 L HN 0.550 nan 8.230 nan 0.000 0.418 158 V N 4.703 124.542 119.914 -0.125 0.000 2.417 158 V HA 0.670 4.779 4.120 -0.019 0.000 0.291 158 V C 0.181 176.177 176.094 -0.164 0.000 1.024 158 V CA -0.348 61.876 62.300 -0.126 0.000 0.861 158 V CB 1.416 33.165 31.823 -0.124 0.000 0.985 158 V HN 1.029 nan 8.190 nan 0.000 0.436 159 C N 2.379 121.589 119.300 -0.150 0.000 3.320 159 C HA 0.976 5.424 4.460 -0.019 0.000 0.335 159 C C 0.564 175.496 174.990 -0.096 0.000 1.430 159 C CA -0.122 58.786 59.018 -0.183 0.000 1.271 159 C CB 1.187 28.744 27.740 -0.304 0.000 1.609 159 C HN 0.984 nan 8.230 nan 0.000 0.457 160 G N -0.300 108.455 108.800 -0.076 0.000 2.695 160 G HA2 0.718 4.667 3.960 -0.019 0.000 0.213 160 G HA3 0.718 4.667 3.960 -0.019 0.000 0.213 160 G C -2.511 172.424 174.900 0.057 0.000 1.406 160 G CA -0.896 44.217 45.100 0.022 0.000 1.049 160 G HN 0.783 nan 8.290 nan 0.000 0.573 161 P HA 0.138 nan 4.420 nan 0.000 0.244 161 P C 0.469 177.889 177.300 0.200 0.000 1.723 161 P CA -0.179 63.075 63.100 0.257 0.000 1.110 161 P CB -0.390 31.526 31.700 0.360 0.000 1.972 162 V N -0.227 119.769 119.914 0.136 0.000 3.051 162 V HA 0.169 4.277 4.120 -0.019 0.000 0.306 162 V C 0.816 177.017 176.094 0.178 0.000 1.083 162 V CA -0.716 61.637 62.300 0.089 0.000 1.104 162 V CB 0.275 32.105 31.823 0.013 0.000 1.027 162 V HN 0.268 nan 8.190 nan 0.000 0.483 163 Q N 1.272 121.154 119.800 0.136 0.000 2.454 163 Q HA 0.169 4.498 4.340 -0.019 0.000 0.247 163 Q C 1.072 177.244 176.000 0.287 0.000 1.028 163 Q CA 0.079 55.941 55.803 0.099 0.000 0.910 163 Q CB 1.019 29.767 28.738 0.016 0.000 1.276 163 Q HN 0.942 nan 8.270 nan 0.000 0.489 164 I N 2.328 123.049 120.570 0.252 0.000 2.502 164 I HA -0.351 3.808 4.170 -0.019 0.000 0.258 164 I C 2.147 178.359 176.117 0.158 0.000 1.172 164 I CA 1.453 62.880 61.300 0.211 0.000 1.430 164 I CB -0.016 37.905 38.000 -0.132 0.000 1.086 164 I HN 0.841 nan 8.210 nan 0.000 0.440 165 C N -1.089 118.241 119.300 0.050 0.000 2.432 165 C HA -0.123 4.326 4.460 -0.019 0.000 0.280 165 C C 2.300 177.221 174.990 -0.115 0.000 1.353 165 C CA -0.182 58.787 59.018 -0.081 0.000 1.766 165 C CB -1.963 25.642 27.740 -0.224 0.000 1.924 165 C HN 0.684 nan 8.230 nan 0.000 0.509 166 W N 0.355 121.686 121.300 0.051 0.000 2.388 166 W HA 0.009 4.658 4.660 -0.018 0.000 0.294 166 W C 2.985 179.528 176.519 0.040 0.000 1.212 166 W CA 1.363 58.722 57.345 0.023 0.000 1.271 166 W CB -0.648 28.761 29.460 -0.085 0.000 1.126 166 W HN 0.436 nan 8.180 nan 0.000 0.535 167 H N 0.646 119.871 119.070 0.258 0.000 2.319 167 H HA -0.138 4.406 4.556 -0.019 0.000 0.299 167 H C 1.925 177.251 175.328 -0.003 0.000 1.092 167 H CA 1.788 57.912 56.048 0.128 0.000 1.302 167 H CB -0.336 29.474 29.762 0.080 0.000 1.373 167 H HN 0.245 nan 8.280 nan 0.000 0.497 168 K N 0.251 120.672 120.400 0.035 0.000 1.991 168 K HA -0.176 4.133 4.320 -0.019 0.000 0.212 168 K C 2.153 178.522 176.600 -0.384 0.000 1.049 168 K CA 1.509 57.573 56.287 -0.370 0.000 0.932 168 K CB -0.533 31.819 32.500 -0.247 0.000 0.717 168 K HN 0.074 nan 8.250 nan 0.000 0.441 169 F N 1.966 121.870 119.950 -0.075 0.000 2.032 169 F HA -0.376 4.140 4.527 -0.019 0.000 0.297 169 F C 2.272 178.244 175.800 0.287 0.000 1.125 169 F CA 2.017 60.152 58.000 0.224 0.000 1.202 169 F CB -0.749 38.284 39.000 0.056 0.000 0.958 169 F HN 0.079 nan 8.300 nan 0.000 0.491 170 A N -0.022 122.878 122.820 0.134 0.000 1.927 170 A HA -0.297 4.012 4.320 -0.019 0.000 0.220 170 A C 2.198 179.751 177.584 -0.053 0.000 1.185 170 A CA 2.262 54.304 52.037 0.008 0.000 0.639 170 A CB -0.906 18.177 19.000 0.138 0.000 0.820 170 A HN 0.518 nan 8.150 nan 0.000 0.451 171 R N -1.362 119.092 120.500 -0.077 0.000 2.061 171 R HA -0.102 4.227 4.340 -0.019 0.000 0.230 171 R C 1.917 178.226 176.300 0.015 0.000 1.140 171 R CA 1.859 57.922 56.100 -0.063 0.000 0.940 171 R CB -0.806 29.411 30.300 -0.139 0.000 0.839 171 R HN 0.548 nan 8.270 nan 0.000 0.429 172 Y N -1.534 118.730 120.300 -0.060 0.000 2.333 172 Y HA -0.153 4.386 4.550 -0.019 0.000 0.290 172 Y C 1.349 177.003 175.900 -0.410 0.000 1.144 172 Y CA 0.279 58.204 58.100 -0.292 0.000 1.228 172 Y CB -0.286 37.882 38.460 -0.487 0.000 0.985 172 Y HN 0.244 nan 8.280 nan 0.000 0.542 173 W N 0.191 121.432 121.300 -0.098 0.000 2.846 173 W HA 0.178 4.827 4.660 -0.019 0.000 0.391 173 W C -0.329 176.111 176.519 -0.133 0.000 1.011 173 W CA -0.100 57.154 57.345 -0.152 0.000 1.832 173 W CB 0.202 29.425 29.460 -0.394 0.000 1.151 173 W HN 0.069 nan 8.180 nan 0.000 0.582 174 D N 0.700 121.129 120.400 0.048 0.000 2.723 174 D HA -0.145 4.483 4.640 -0.019 0.000 0.236 174 D C -0.321 175.988 176.300 0.016 0.000 1.138 174 D CA 0.783 54.803 54.000 0.032 0.000 0.676 174 D CB -1.630 39.198 40.800 0.046 0.000 1.069 174 D HN -0.126 nan 8.370 nan 0.000 0.430 175 V N 0.498 120.402 119.914 -0.018 0.000 2.435 175 V HA 0.183 4.292 4.120 -0.019 0.000 0.290 175 V C 0.812 176.908 176.094 0.004 0.000 1.030 175 V CA -0.794 61.495 62.300 -0.017 0.000 0.881 175 V CB 2.149 33.974 31.823 0.004 0.000 0.983 175 V HN 0.079 nan 8.190 nan 0.000 0.445 176 E N 3.540 123.734 120.200 -0.010 0.000 2.220 176 E HA 0.130 4.469 4.350 -0.019 0.000 0.272 176 E C -0.857 175.748 176.600 0.009 0.000 1.099 176 E CA -0.616 55.785 56.400 0.002 0.000 0.907 176 E CB 0.880 30.574 29.700 -0.010 0.000 1.022 176 E HN 0.528 nan 8.360 nan 0.000 0.428 177 L N 5.973 127.213 121.223 0.029 0.000 2.315 177 L HA 0.162 4.491 4.340 -0.019 0.000 0.283 177 L C -0.072 176.799 176.870 0.003 0.000 1.089 177 L CA 0.273 55.125 54.840 0.021 0.000 0.833 177 L CB 0.416 42.492 42.059 0.027 0.000 1.170 177 L HN 0.454 nan 8.230 nan 0.000 0.442 178 R N 4.342 124.829 120.500 -0.022 0.000 3.070 178 R HA 0.158 4.487 4.340 -0.019 0.000 0.252 178 R C -0.392 175.889 176.300 -0.032 0.000 1.370 178 R CA -0.207 55.879 56.100 -0.023 0.000 1.482 178 R CB 0.139 30.418 30.300 -0.035 0.000 1.220 178 R HN 0.604 nan 8.270 nan 0.000 0.622 179 E N 2.688 122.880 120.200 -0.012 0.000 2.220 179 E HA 0.009 4.348 4.350 -0.019 0.000 0.272 179 E C -0.403 176.204 176.600 0.012 0.000 1.099 179 E CA -0.549 55.847 56.400 -0.007 0.000 0.907 179 E CB 0.474 30.194 29.700 0.033 0.000 1.022 179 E HN 0.264 nan 8.360 nan 0.000 0.428 180 I N 8.373 128.943 120.570 0.001 0.000 2.662 180 I HA 0.005 4.163 4.170 -0.019 0.000 0.285 180 I C -1.866 174.269 176.117 0.031 0.000 1.161 180 I CA -1.324 59.983 61.300 0.011 0.000 1.415 180 I CB 0.349 38.353 38.000 0.007 0.000 1.385 180 I HN 0.522 nan 8.210 nan 0.000 0.552 181 P HA 0.178 nan 4.420 nan 0.000 0.275 181 P C -0.468 176.840 177.300 0.013 0.000 1.228 181 P CA -0.526 62.592 63.100 0.030 0.000 0.786 181 P CB 0.628 32.341 31.700 0.022 0.000 0.927 182 M N 2.730 122.336 119.600 0.011 0.000 2.240 182 M HA 0.294 4.762 4.480 -0.019 0.000 0.333 182 M C 0.907 177.181 176.300 -0.043 0.000 1.110 182 M CA 0.623 55.901 55.300 -0.037 0.000 1.173 182 M CB 0.438 33.016 32.600 -0.036 0.000 1.458 182 M HN 0.451 nan 8.290 nan 0.000 0.458 183 R N 1.362 121.821 120.500 -0.069 0.000 2.709 183 R HA 0.570 4.899 4.340 -0.019 0.000 0.270 183 R C -3.290 172.969 176.300 -0.068 0.000 1.038 183 R CA -1.754 54.314 56.100 -0.053 0.000 0.872 183 R CB 0.266 30.547 30.300 -0.032 0.000 1.259 183 R HN 0.226 nan 8.270 nan 0.000 0.473 184 P HA 0.121 nan 4.420 nan 0.000 0.268 184 P C 0.423 177.692 177.300 -0.051 0.000 1.205 184 P CA 1.094 64.161 63.100 -0.056 0.000 0.771 184 P CB 0.825 32.502 31.700 -0.040 0.000 0.858 185 G N 1.445 110.211 108.800 -0.056 0.000 2.225 185 G HA2 -0.302 3.646 3.960 -0.019 0.000 0.267 185 G HA3 -0.302 3.646 3.960 -0.019 0.000 0.267 185 G C 0.170 175.042 174.900 -0.046 0.000 1.024 185 G CA 0.428 45.504 45.100 -0.039 0.000 0.784 185 G HN 0.690 nan 8.290 nan 0.000 0.507 186 Q N -1.273 118.470 119.800 -0.094 0.000 3.796 186 Q HA 0.302 4.631 4.340 -0.019 0.000 0.203 186 Q C 1.076 176.963 176.000 -0.189 0.000 0.746 186 Q CA -0.397 55.351 55.803 -0.091 0.000 0.887 186 Q CB -0.190 28.524 28.738 -0.039 0.000 1.565 186 Q HN 0.305 nan 8.270 nan 0.000 0.394 187 L N 0.578 121.545 121.223 -0.426 0.000 2.492 187 L HA 0.261 4.589 4.340 -0.019 0.000 0.223 187 L C -0.235 176.211 176.870 -0.708 0.000 1.132 187 L CA 0.749 55.190 54.840 -0.665 0.000 0.850 187 L CB 0.191 41.666 42.059 -0.973 0.000 0.966 187 L HN 0.225 nan 8.230 nan 0.000 0.454 188 F N -1.459 118.524 119.950 0.055 0.000 2.577 188 F HA 0.377 4.893 4.527 -0.019 0.000 0.318 188 F C 0.317 176.141 175.800 0.039 0.000 1.065 188 F CA -1.585 56.445 58.000 0.050 0.000 0.929 188 F CB 1.167 40.200 39.000 0.056 0.000 1.237 188 F HN -0.294 nan 8.300 nan 0.000 0.468 189 M N 4.307 124.046 119.600 0.233 0.000 2.574 189 M HA 0.039 4.508 4.480 -0.019 0.000 0.349 189 M C -0.459 175.916 176.300 0.125 0.000 1.735 189 M CA 0.257 55.628 55.300 0.119 0.000 1.178 189 M CB -0.496 32.139 32.600 0.058 0.000 2.070 189 M HN 0.684 nan 8.290 nan 0.000 0.460 190 D N 5.564 126.023 120.400 0.099 0.000 2.387 190 D HA 0.364 4.993 4.640 -0.019 0.000 0.255 190 D C -2.500 173.828 176.300 0.047 0.000 1.081 190 D CA -1.725 52.329 54.000 0.090 0.000 0.994 190 D CB 0.407 41.258 40.800 0.085 0.000 1.127 190 D HN 0.238 nan 8.370 nan 0.000 0.513 191 P HA -0.166 nan 4.420 nan 0.000 0.214 191 P C 1.485 178.785 177.300 0.000 0.000 1.163 191 P CA 1.523 64.634 63.100 0.018 0.000 0.883 191 P CB 0.177 31.896 31.700 0.030 0.000 0.788 192 K N -0.164 120.244 120.400 0.014 0.000 2.009 192 K HA -0.159 4.150 4.320 -0.019 0.000 0.210 192 K C 2.197 178.792 176.600 -0.007 0.000 1.049 192 K CA 1.597 57.889 56.287 0.008 0.000 0.929 192 K CB -0.210 32.301 32.500 0.018 0.000 0.714 192 K HN -0.042 nan 8.250 nan 0.000 0.440 193 R N 0.133 120.631 120.500 -0.003 0.000 2.148 193 R HA -0.028 4.301 4.340 -0.019 0.000 0.223 193 R C 2.309 178.587 176.300 -0.036 0.000 1.088 193 R CA 1.113 57.206 56.100 -0.012 0.000 0.985 193 R CB -0.144 30.156 30.300 0.001 0.000 0.880 193 R HN 0.321 nan 8.270 nan 0.000 0.451 194 M N 0.456 120.028 119.600 -0.046 0.000 2.067 194 M HA -0.180 4.289 4.480 -0.019 0.000 0.260 194 M C 1.730 177.942 176.300 -0.148 0.000 1.069 194 M CA 1.732 56.981 55.300 -0.084 0.000 1.117 194 M CB 0.057 32.610 32.600 -0.078 0.000 1.334 194 M HN 0.080 nan 8.290 nan 0.000 0.407 195 I N 0.693 121.166 120.570 -0.161 0.000 2.179 195 I HA -0.288 3.871 4.170 -0.019 0.000 0.242 195 I C 2.104 178.100 176.117 -0.202 0.000 1.088 195 I CA 1.727 62.864 61.300 -0.271 0.000 1.357 195 I CB -1.366 36.541 38.000 -0.155 0.000 1.051 195 I HN 0.451 nan 8.210 nan 0.000 0.409 196 E N 0.402 120.550 120.200 -0.085 0.000 2.284 196 E HA -0.221 4.118 4.350 -0.019 0.000 0.200 196 E C 1.950 178.522 176.600 -0.047 0.000 1.008 196 E CA 1.358 57.736 56.400 -0.037 0.000 0.829 196 E CB 0.001 29.692 29.700 -0.014 0.000 0.744 196 E HN 0.515 nan 8.360 nan 0.000 0.491 197 A N -0.538 122.230 122.820 -0.087 0.000 2.220 197 A HA 0.088 4.397 4.320 -0.019 0.000 0.211 197 A C 0.725 178.249 177.584 -0.100 0.000 1.176 197 A CA -0.212 51.780 52.037 -0.076 0.000 0.834 197 A CB 0.292 19.248 19.000 -0.072 0.000 0.868 197 A HN 0.195 nan 8.150 nan 0.000 0.488 198 C N 1.728 120.918 119.300 -0.184 0.000 2.463 198 C HA 0.631 5.079 4.460 -0.019 0.000 0.380 198 C C -0.138 174.832 174.990 -0.033 0.000 1.264 198 C CA -0.350 58.543 59.018 -0.209 0.000 2.161 198 C CB 0.314 27.735 27.740 -0.532 0.000 2.515 198 C HN 0.751 nan 8.230 nan 0.000 0.565 199 D N -0.210 120.233 120.400 0.071 0.000 2.713 199 D HA 0.183 4.812 4.640 -0.019 0.000 0.306 199 D C 0.063 176.482 176.300 0.197 0.000 1.299 199 D CA -0.693 53.417 54.000 0.184 0.000 0.823 199 D CB 0.123 41.000 40.800 0.129 0.000 1.353 199 D HN 0.385 nan 8.370 nan 0.000 0.447 200 E N -0.480 119.847 120.200 0.212 0.000 2.394 200 E HA -0.129 4.209 4.350 -0.019 0.000 0.202 200 E C 0.528 177.364 176.600 0.394 0.000 1.029 200 E CA 1.153 57.705 56.400 0.255 0.000 0.855 200 E CB -0.420 29.396 29.700 0.194 0.000 0.770 200 E HN 0.317 nan 8.360 nan 0.000 0.527 201 N N -0.022 118.835 118.700 0.262 0.000 2.187 201 N HA 0.031 4.760 4.740 -0.019 0.000 0.212 201 N C -0.603 174.761 175.510 -0.244 0.000 1.152 201 N CA 0.150 53.305 53.050 0.175 0.000 0.872 201 N CB 0.881 39.436 38.487 0.114 0.000 1.025 201 N HN -0.010 nan 8.380 nan 0.000 0.514 202 T N 1.978 116.469 114.554 -0.104 0.000 2.737 202 T HA 0.182 4.521 4.350 -0.019 0.000 0.296 202 T C 1.950 176.484 174.700 -0.277 0.000 0.922 202 T CA -0.360 61.630 62.100 -0.184 0.000 1.079 202 T CB 0.593 69.417 68.868 -0.072 0.000 0.892 202 T HN 0.216 nan 8.240 nan 0.000 0.514 203 I N 0.818 121.132 120.570 -0.426 0.000 2.761 203 I HA 0.430 4.588 4.170 -0.019 0.000 0.261 203 I C 1.023 177.124 176.117 -0.027 0.000 1.198 203 I CA 0.072 61.191 61.300 -0.302 0.000 1.482 203 I CB -0.073 37.778 38.000 -0.248 0.000 1.100 203 I HN 0.670 nan 8.210 nan 0.000 0.445 204 G N 0.079 108.844 108.800 -0.058 0.000 2.320 204 G HA2 0.450 4.399 3.960 -0.019 0.000 0.296 204 G HA3 0.450 4.399 3.960 -0.019 0.000 0.296 204 G C -1.810 173.039 174.900 -0.084 0.000 1.306 204 G CA -0.412 44.673 45.100 -0.026 0.000 0.836 204 G HN -0.089 nan 8.290 nan 0.000 0.517 205 V N -0.018 119.843 119.914 -0.088 0.000 2.531 205 V HA 0.593 4.702 4.120 -0.019 0.000 0.301 205 V C -0.335 175.657 176.094 -0.171 0.000 1.034 205 V CA -0.661 61.559 62.300 -0.132 0.000 0.865 205 V CB 1.725 33.483 31.823 -0.107 0.000 0.995 205 V HN 0.738 nan 8.190 nan 0.000 0.424 206 V N 7.369 127.118 119.914 -0.275 0.000 2.257 206 V HA 0.335 4.444 4.120 -0.019 0.000 0.269 206 V C -2.351 173.569 176.094 -0.290 0.000 1.040 206 V CA -1.743 60.332 62.300 -0.375 0.000 0.813 206 V CB 1.295 32.608 31.823 -0.850 0.000 1.065 206 V HN 0.728 nan 8.190 nan 0.000 0.457 207 P HA 0.258 nan 4.420 nan 0.000 0.275 207 P C -0.160 177.065 177.300 -0.126 0.000 1.228 207 P CA -0.035 62.990 63.100 -0.126 0.000 0.786 207 P CB 0.487 32.136 31.700 -0.085 0.000 0.927 208 T N 2.993 117.490 114.554 -0.095 0.000 2.832 208 T HA 0.224 4.562 4.350 -0.019 0.000 0.313 208 T C -0.188 174.489 174.700 -0.039 0.000 1.035 208 T CA -0.085 61.976 62.100 -0.064 0.000 0.950 208 T CB -0.600 68.229 68.868 -0.065 0.000 0.984 208 T HN 0.168 nan 8.240 nan 0.000 0.486 209 F N 3.793 123.592 119.950 -0.252 0.000 2.678 209 F HA 0.466 4.982 4.527 -0.019 0.000 0.358 209 F C 1.092 176.762 175.800 -0.216 0.000 1.256 209 F CA -0.720 57.045 58.000 -0.391 0.000 1.278 209 F CB -0.816 37.802 39.000 -0.636 0.000 1.681 209 F HN 0.824 nan 8.300 nan 0.000 0.661 210 G N 3.004 111.699 108.800 -0.175 0.000 2.403 210 G HA2 -0.011 3.938 3.960 -0.019 0.000 0.393 210 G HA3 -0.011 3.938 3.960 -0.019 0.000 0.393 210 G C -1.172 173.684 174.900 -0.072 0.000 1.106 210 G CA -0.770 44.261 45.100 -0.115 0.000 1.305 210 G HN 0.339 nan 8.290 nan 0.000 0.628 211 V N 2.327 122.181 119.914 -0.100 0.000 2.485 211 V HA 0.168 4.277 4.120 -0.019 0.000 0.287 211 V C 2.071 178.153 176.094 -0.020 0.000 1.022 211 V CA 1.090 63.358 62.300 -0.055 0.000 1.067 211 V CB 0.809 32.647 31.823 0.026 0.000 0.967 211 V HN 0.780 nan 8.190 nan 0.000 0.479 212 T N 4.360 118.793 114.554 -0.201 0.000 2.759 212 T HA -0.197 4.142 4.350 -0.019 0.000 0.269 212 T C 1.411 176.113 174.700 0.003 0.000 1.042 212 T CA 1.991 63.955 62.100 -0.226 0.000 1.140 212 T CB -0.316 68.197 68.868 -0.593 0.000 0.864 212 T HN 0.709 nan 8.240 nan 0.000 0.455 213 Y N 1.511 121.913 120.300 0.169 0.000 2.337 213 Y HA 0.062 4.600 4.550 -0.019 0.000 0.293 213 Y C 2.820 178.894 175.900 0.290 0.000 1.123 213 Y CA 0.788 59.020 58.100 0.219 0.000 1.201 213 Y CB -0.699 37.881 38.460 0.200 0.000 1.011 213 Y HN 0.417 nan 8.280 nan 0.000 0.545 214 T N -6.387 108.379 114.554 0.354 0.000 2.969 214 T HA 0.443 4.781 4.350 -0.019 0.000 0.258 214 T C 1.706 176.500 174.700 0.156 0.000 0.962 214 T CA 0.489 62.746 62.100 0.261 0.000 0.903 214 T CB 0.288 69.353 68.868 0.329 0.000 1.177 214 T HN 0.322 nan 8.240 nan 0.000 0.511 215 G N 2.216 111.085 108.800 0.114 0.000 2.199 215 G HA2 -0.237 3.712 3.960 -0.019 0.000 0.254 215 G HA3 -0.237 3.712 3.960 -0.019 0.000 0.254 215 G C -0.075 174.718 174.900 -0.178 0.000 0.982 215 G CA -0.044 45.048 45.100 -0.012 0.000 0.632 215 G HN 0.668 nan 8.290 nan 0.000 0.529 216 N N 0.246 118.834 118.700 -0.187 0.000 2.525 216 N HA 0.397 5.126 4.740 -0.019 0.000 0.271 216 N C -0.382 174.795 175.510 -0.556 0.000 1.194 216 N CA -0.102 52.690 53.050 -0.431 0.000 0.964 216 N CB 0.499 38.671 38.487 -0.526 0.000 1.126 216 N HN 0.090 nan 8.380 nan 0.000 0.452 217 Y N 0.685 120.551 120.300 -0.723 0.000 2.359 217 Y HA 0.081 4.620 4.550 -0.019 0.000 0.330 217 Y C 1.009 176.351 175.900 -0.930 0.000 1.143 217 Y CA -0.287 57.263 58.100 -0.917 0.000 1.318 217 Y CB 0.231 37.939 38.460 -1.253 0.000 1.234 217 Y HN 0.349 nan 8.280 nan 0.000 0.522 218 E N 3.180 123.115 120.200 -0.441 0.000 2.152 218 E HA 0.207 4.545 4.350 -0.019 0.000 0.285 218 E C -1.266 175.235 176.600 -0.164 0.000 1.043 218 E CA -0.381 55.851 56.400 -0.280 0.000 0.839 218 E CB 0.379 30.007 29.700 -0.121 0.000 1.069 218 E HN 0.324 nan 8.360 nan 0.000 0.399 219 F N 5.112 125.104 119.950 0.070 0.000 2.444 219 F HA 0.183 4.699 4.527 -0.019 0.000 0.360 219 F C -1.395 174.411 175.800 0.010 0.000 1.106 219 F CA -2.093 55.951 58.000 0.073 0.000 1.170 219 F CB 0.792 39.837 39.000 0.075 0.000 1.113 219 F HN 0.461 nan 8.300 nan 0.000 0.521 220 P HA -0.230 nan 4.420 nan 0.000 0.215 220 P C 1.690 179.026 177.300 0.060 0.000 1.153 220 P CA 1.239 64.351 63.100 0.021 0.000 0.853 220 P CB 0.153 31.794 31.700 -0.099 0.000 0.788 221 Q N -0.230 119.603 119.800 0.054 0.000 2.014 221 Q HA -0.170 4.159 4.340 -0.019 0.000 0.207 221 Q C -0.646 175.399 176.000 0.075 0.000 0.993 221 Q CA 3.023 58.846 55.803 0.033 0.000 0.850 221 Q CB -1.759 26.973 28.738 -0.010 0.000 0.916 221 Q HN 0.172 nan 8.270 nan 0.000 0.417 222 P HA -0.191 nan 4.420 nan 0.000 0.217 222 P C 0.893 178.237 177.300 0.072 0.000 1.151 222 P CA 1.381 64.520 63.100 0.065 0.000 0.849 222 P CB -0.106 31.638 31.700 0.074 0.000 0.787 223 L N -2.115 119.155 121.223 0.079 0.000 2.093 223 L HA -0.168 4.161 4.340 -0.019 0.000 0.208 223 L C 2.771 179.674 176.870 0.055 0.000 1.085 223 L CA 1.275 56.145 54.840 0.050 0.000 0.755 223 L CB -1.206 40.871 42.059 0.030 0.000 0.904 223 L HN 0.132 nan 8.230 nan 0.000 0.435 224 H N 0.678 119.743 119.070 -0.008 0.000 2.387 224 H HA -0.164 4.381 4.556 -0.019 0.000 0.299 224 H C 1.606 176.938 175.328 0.007 0.000 1.090 224 H CA 1.756 57.799 56.048 -0.009 0.000 1.332 224 H CB 0.180 29.925 29.762 -0.030 0.000 1.386 224 H HN 0.336 nan 8.280 nan 0.000 0.516 225 D N 0.718 121.212 120.400 0.157 0.000 2.103 225 D HA -0.151 4.477 4.640 -0.019 0.000 0.190 225 D C 2.296 178.626 176.300 0.050 0.000 0.997 225 D CA 1.434 55.491 54.000 0.095 0.000 0.833 225 D CB -0.679 40.163 40.800 0.070 0.000 0.961 225 D HN 0.441 nan 8.370 nan 0.000 0.447 226 A N 0.975 123.820 122.820 0.042 0.000 1.903 226 A HA -0.210 4.099 4.320 -0.019 0.000 0.219 226 A C 2.467 180.083 177.584 0.053 0.000 1.191 226 A CA 1.420 53.480 52.037 0.038 0.000 0.638 226 A CB -0.931 18.077 19.000 0.013 0.000 0.823 226 A HN 0.254 nan 8.150 nan 0.000 0.451 227 L N -1.130 120.093 121.223 -0.000 0.000 2.109 227 L HA -0.131 4.198 4.340 -0.019 0.000 0.207 227 L C 2.061 178.954 176.870 0.037 0.000 1.086 227 L CA 1.218 56.066 54.840 0.013 0.000 0.760 227 L CB -0.659 41.338 42.059 -0.104 0.000 0.910 227 L HN 0.283 nan 8.230 nan 0.000 0.437 228 D N 0.297 120.674 120.400 -0.038 0.000 2.144 228 D HA -0.191 4.437 4.640 -0.019 0.000 0.199 228 D C 2.149 178.470 176.300 0.034 0.000 0.984 228 D CA 1.188 55.181 54.000 -0.011 0.000 0.834 228 D CB 0.097 40.901 40.800 0.006 0.000 0.955 228 D HN 0.154 nan 8.370 nan 0.000 0.465 229 K N -0.756 119.681 120.400 0.060 0.000 2.062 229 K HA -0.092 4.216 4.320 -0.019 0.000 0.205 229 K C 1.976 178.625 176.600 0.082 0.000 1.051 229 K CA 0.433 56.758 56.287 0.063 0.000 0.941 229 K CB -0.168 32.377 32.500 0.074 0.000 0.719 229 K HN 0.009 nan 8.250 nan 0.000 0.440 230 F N 1.996 121.936 119.950 -0.016 0.000 2.134 230 F HA -0.189 4.326 4.527 -0.019 0.000 0.299 230 F C 2.365 178.161 175.800 -0.007 0.000 1.097 230 F CA 1.620 59.614 58.000 -0.010 0.000 1.264 230 F CB -0.187 38.805 39.000 -0.014 0.000 1.001 230 F HN 0.116 nan 8.300 nan 0.000 0.479 231 Q N -0.117 119.678 119.800 -0.007 0.000 2.167 231 Q HA -0.145 4.184 4.340 -0.019 0.000 0.202 231 Q C 2.218 178.151 176.000 -0.111 0.000 0.970 231 Q CA 1.283 57.039 55.803 -0.077 0.000 0.855 231 Q CB -0.251 28.492 28.738 0.007 0.000 0.911 231 Q HN 0.487 nan 8.270 nan 0.000 0.438 232 A N 0.843 123.618 122.820 -0.075 0.000 1.929 232 A HA -0.166 4.142 4.320 -0.019 0.000 0.216 232 A C 1.536 179.064 177.584 -0.094 0.000 1.176 232 A CA 1.590 53.589 52.037 -0.063 0.000 0.628 232 A CB -0.282 18.701 19.000 -0.028 0.000 0.816 232 A HN 0.416 nan 8.150 nan 0.000 0.444 233 D N -0.645 119.675 120.400 -0.135 0.000 2.137 233 D HA -0.080 4.549 4.640 -0.019 0.000 0.202 233 D C 2.127 178.314 176.300 -0.188 0.000 0.970 233 D CA 2.125 56.042 54.000 -0.137 0.000 0.837 233 D CB -0.494 40.233 40.800 -0.122 0.000 0.981 233 D HN 0.607 nan 8.370 nan 0.000 0.475 234 T N -3.729 110.630 114.554 -0.325 0.000 3.014 234 T HA 0.343 4.682 4.350 -0.019 0.000 0.250 234 T C 1.713 176.279 174.700 -0.223 0.000 1.060 234 T CA 0.811 62.712 62.100 -0.331 0.000 1.040 234 T CB 0.656 69.150 68.868 -0.624 0.000 0.971 234 T HN 0.200 nan 8.240 nan 0.000 0.497 235 G N 1.687 110.372 108.800 -0.192 0.000 2.162 235 G HA2 -0.217 3.732 3.960 -0.019 0.000 0.260 235 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.260 235 G C 0.017 174.874 174.900 -0.072 0.000 0.976 235 G CA 0.240 45.278 45.100 -0.104 0.000 0.655 235 G HN 0.679 nan 8.290 nan 0.000 0.533 236 I N 1.384 121.889 120.570 -0.109 0.000 2.337 236 I HA 0.246 4.404 4.170 -0.019 0.000 0.291 236 I C -0.207 175.973 176.117 0.106 0.000 1.046 236 I CA -0.541 60.775 61.300 0.028 0.000 1.324 236 I CB 1.074 39.141 38.000 0.111 0.000 1.409 236 I HN -0.048 nan 8.210 nan 0.000 0.494 237 D N 8.389 128.852 120.400 0.105 0.000 2.380 237 D HA 0.400 5.029 4.640 -0.019 0.000 0.230 237 D C -0.432 175.948 176.300 0.133 0.000 1.154 237 D CA -0.125 53.935 54.000 0.101 0.000 0.859 237 D CB 0.707 41.550 40.800 0.071 0.000 1.045 237 D HN 0.292 nan 8.370 nan 0.000 0.495 238 I N 2.879 123.523 120.570 0.123 0.000 2.412 238 I HA 0.228 4.387 4.170 -0.019 0.000 0.296 238 I C 0.312 176.464 176.117 0.058 0.000 0.987 238 I CA -0.928 60.434 61.300 0.103 0.000 1.180 238 I CB 1.722 39.772 38.000 0.083 0.000 1.340 238 I HN 0.146 nan 8.210 nan 0.000 0.455 239 D N 5.885 126.333 120.400 0.080 0.000 2.388 239 D HA 0.574 5.202 4.640 -0.019 0.000 0.254 239 D C -0.365 175.968 176.300 0.055 0.000 1.111 239 D CA -0.236 53.814 54.000 0.082 0.000 0.993 239 D CB 1.625 42.505 40.800 0.134 0.000 1.118 239 D HN 0.286 nan 8.370 nan 0.000 0.502 240 M N 0.197 119.836 119.600 0.065 0.000 2.535 240 M HA 0.303 4.772 4.480 -0.019 0.000 0.314 240 M C -0.830 175.514 176.300 0.073 0.000 1.153 240 M CA -0.692 54.628 55.300 0.033 0.000 0.924 240 M CB 2.437 35.037 32.600 0.001 0.000 1.710 240 M HN 0.339 nan 8.290 nan 0.000 0.451 241 H N 2.248 121.279 119.070 -0.066 0.000 2.589 241 H HA 0.539 5.084 4.556 -0.019 0.000 0.351 241 H C -1.543 173.704 175.328 -0.136 0.000 1.074 241 H CA -0.739 55.264 56.048 -0.073 0.000 1.203 241 H CB 1.114 30.868 29.762 -0.013 0.000 1.558 241 H HN 0.495 nan 8.280 nan 0.000 0.522 242 I N 4.043 124.324 120.570 -0.481 0.000 2.315 242 I HA 0.080 4.239 4.170 -0.019 0.000 0.291 242 I C 0.276 176.215 176.117 -0.297 0.000 1.006 242 I CA -0.568 60.530 61.300 -0.337 0.000 1.265 242 I CB 0.907 38.691 38.000 -0.361 0.000 1.387 242 I HN 0.751 nan 8.210 nan 0.000 0.475 243 D N 6.217 126.611 120.400 -0.010 0.000 2.551 243 D HA 0.233 4.862 4.640 -0.019 0.000 0.223 243 D C 0.703 177.013 176.300 0.017 0.000 1.144 243 D CA -0.147 53.942 54.000 0.149 0.000 1.025 243 D CB 0.394 41.369 40.800 0.292 0.000 1.085 243 D HN 0.599 nan 8.370 nan 0.000 0.506 244 A N 2.746 125.511 122.820 -0.092 0.000 2.840 244 A HA 0.446 4.754 4.320 -0.019 0.000 0.269 244 A C 1.897 179.467 177.584 -0.022 0.000 1.439 244 A CA 0.350 52.301 52.037 -0.144 0.000 1.083 244 A CB -0.454 18.304 19.000 -0.403 0.000 1.019 244 A HN 0.520 nan 8.150 nan 0.000 0.607 245 A N 0.633 123.487 122.820 0.057 0.000 1.884 245 A HA -0.199 4.110 4.320 -0.019 0.000 0.219 245 A C 2.492 180.214 177.584 0.231 0.000 1.197 245 A CA 2.645 54.759 52.037 0.128 0.000 0.637 245 A CB -0.659 18.383 19.000 0.070 0.000 0.827 245 A HN 1.015 nan 8.150 nan 0.000 0.450 246 S N -1.739 114.093 115.700 0.219 0.000 2.510 246 S HA 0.233 4.692 4.470 -0.019 0.000 0.230 246 S C 2.139 176.850 174.600 0.185 0.000 1.066 246 S CA 0.863 59.290 58.200 0.380 0.000 0.941 246 S CB -1.186 62.336 63.200 0.535 0.000 0.829 246 S HN 0.770 nan 8.310 nan 0.000 0.530 247 G N 1.894 110.658 108.800 -0.060 0.000 2.507 247 G HA2 -0.061 3.887 3.960 -0.019 0.000 0.221 247 G HA3 -0.061 3.887 3.960 -0.019 0.000 0.221 247 G C 1.411 176.122 174.900 -0.315 0.000 1.119 247 G CA 0.898 45.785 45.100 -0.355 0.000 0.751 247 G HN 0.669 nan 8.290 nan 0.000 0.574 248 G N 0.133 108.813 108.800 -0.200 0.000 2.469 248 G HA2 -0.158 3.791 3.960 -0.019 0.000 0.220 248 G HA3 -0.158 3.791 3.960 -0.019 0.000 0.220 248 G C 1.112 175.981 174.900 -0.052 0.000 1.136 248 G CA 0.642 45.612 45.100 -0.218 0.000 0.759 248 G HN 0.406 nan 8.290 nan 0.000 0.562 249 F N -0.325 119.830 119.950 0.341 0.000 2.668 249 F HA 0.495 5.012 4.527 -0.016 0.000 0.301 249 F C 1.542 177.593 175.800 0.417 0.000 1.106 249 F CA -0.314 57.928 58.000 0.404 0.000 1.289 249 F CB 0.470 39.792 39.000 0.538 0.000 1.006 249 F HN 0.001 nan 8.300 nan 0.000 0.535 250 L N -1.369 120.051 121.223 0.328 0.000 2.777 250 L HA 0.294 4.623 4.340 -0.019 0.000 0.172 250 L C 2.541 179.547 176.870 0.226 0.000 1.179 250 L CA 0.771 55.807 54.840 0.326 0.000 0.859 250 L CB -1.087 41.059 42.059 0.146 0.000 1.269 250 L HN -0.020 nan 8.230 nan 0.000 0.511 251 A N 1.205 124.065 122.820 0.067 0.000 1.909 251 A HA -0.222 4.087 4.320 -0.019 0.000 0.221 251 A C -0.305 177.319 177.584 0.067 0.000 1.223 251 A CA 2.597 54.655 52.037 0.035 0.000 0.658 251 A CB -2.182 16.700 19.000 -0.196 0.000 0.831 251 A HN 0.272 nan 8.150 nan 0.000 0.462 252 P HA -0.117 nan 4.420 nan 0.000 0.218 252 P C 0.718 177.854 177.300 -0.274 0.000 1.146 252 P CA 1.225 64.215 63.100 -0.184 0.000 0.813 252 P CB -0.107 31.273 31.700 -0.533 0.000 0.778 253 F N -2.080 117.987 119.950 0.194 0.000 2.500 253 F HA 0.044 4.561 4.527 -0.018 0.000 0.285 253 F C 2.081 177.966 175.800 0.141 0.000 1.088 253 F CA 0.435 58.534 58.000 0.166 0.000 1.432 253 F CB -1.320 37.804 39.000 0.207 0.000 1.131 253 F HN -0.256 nan 8.300 nan 0.000 0.582 254 V N -2.511 117.577 119.914 0.289 0.000 3.307 254 V HA 0.570 4.679 4.120 -0.019 0.000 0.253 254 V C 0.861 176.997 176.094 0.068 0.000 1.149 254 V CA 0.647 63.036 62.300 0.148 0.000 1.112 254 V CB -0.284 31.578 31.823 0.065 0.000 0.777 254 V HN 0.130 nan 8.190 nan 0.000 0.464 255 A N 1.340 124.221 122.820 0.102 0.000 3.410 255 A HA 0.641 4.950 4.320 -0.019 0.000 0.276 255 A C -1.480 176.189 177.584 0.142 0.000 0.995 255 A CA -0.615 51.484 52.037 0.104 0.000 0.934 255 A CB 0.253 19.329 19.000 0.127 0.000 1.191 255 A HN 0.349 nan 8.150 nan 0.000 0.511 256 P HA -0.092 nan 4.420 nan 0.000 0.234 256 P C -0.021 177.359 177.300 0.134 0.000 1.167 256 P CA 1.217 64.408 63.100 0.152 0.000 0.763 256 P CB 0.170 31.949 31.700 0.132 0.000 0.835 257 D N -0.587 119.874 120.400 0.101 0.000 2.367 257 D HA 0.038 4.667 4.640 -0.019 0.000 0.207 257 D C 0.955 177.296 176.300 0.068 0.000 1.034 257 D CA -0.155 53.879 54.000 0.057 0.000 0.861 257 D CB -0.814 40.005 40.800 0.031 0.000 0.943 257 D HN 0.198 nan 8.370 nan 0.000 0.515 258 I N 1.889 122.544 120.570 0.143 0.000 2.671 258 I HA -0.023 4.136 4.170 -0.019 0.000 0.285 258 I C -0.147 176.089 176.117 0.199 0.000 1.148 258 I CA -0.149 61.270 61.300 0.199 0.000 1.386 258 I CB 0.466 38.666 38.000 0.333 0.000 1.406 258 I HN -0.179 nan 8.210 nan 0.000 0.540 259 V N 8.287 128.236 119.914 0.058 0.000 2.372 259 V HA 0.083 4.192 4.120 -0.019 0.000 0.261 259 V C 0.601 176.624 176.094 -0.118 0.000 1.055 259 V CA -0.127 62.116 62.300 -0.094 0.000 0.930 259 V CB 0.147 31.881 31.823 -0.148 0.000 1.031 259 V HN 0.952 nan 8.190 nan 0.000 0.479 260 W N 3.793 124.841 121.300 -0.421 0.000 2.121 260 W HA 0.283 4.932 4.660 -0.019 0.000 0.275 260 W C -0.125 175.992 176.519 -0.669 0.000 0.903 260 W CA 0.202 57.150 57.345 -0.661 0.000 1.253 260 W CB -0.078 28.606 29.460 -1.294 0.000 1.016 260 W HN 0.645 nan 8.180 nan 0.000 0.537 261 D N 0.489 120.085 120.400 -1.340 0.000 2.489 261 D HA 0.238 4.866 4.640 -0.019 0.000 0.232 261 D C 0.617 176.420 176.300 -0.829 0.000 1.230 261 D CA -0.464 52.590 54.000 -1.576 0.000 1.101 261 D CB -0.460 39.097 40.800 -2.072 0.000 1.198 261 D HN -0.257 nan 8.370 nan 0.000 0.611 262 F N -0.308 119.347 119.950 -0.492 0.000 2.802 262 F HA 0.269 4.784 4.527 -0.019 0.000 0.300 262 F C 2.158 177.816 175.800 -0.236 0.000 1.168 262 F CA 0.075 57.914 58.000 -0.268 0.000 1.433 262 F CB -0.419 38.496 39.000 -0.142 0.000 1.115 262 F HN 0.036 nan 8.300 nan 0.000 0.582 263 R N -0.147 120.247 120.500 -0.177 0.000 2.241 263 R HA -0.015 4.314 4.340 -0.019 0.000 0.224 263 R C 0.309 176.467 176.300 -0.236 0.000 1.101 263 R CA 0.527 56.491 56.100 -0.227 0.000 0.995 263 R CB -0.193 29.888 30.300 -0.365 0.000 0.870 263 R HN 0.213 nan 8.270 nan 0.000 0.463 264 L N 2.435 123.494 121.223 -0.274 0.000 2.270 264 L HA 0.196 4.525 4.340 -0.019 0.000 0.286 264 L C -1.447 175.346 176.870 -0.129 0.000 1.059 264 L CA -1.944 52.668 54.840 -0.379 0.000 0.839 264 L CB 1.466 43.251 42.059 -0.456 0.000 1.221 264 L HN -0.124 nan 8.230 nan 0.000 0.431 265 P HA -0.202 nan 4.420 nan 0.000 0.218 265 P C 1.128 178.552 177.300 0.206 0.000 1.146 265 P CA 1.412 64.579 63.100 0.112 0.000 0.820 265 P CB 0.162 31.936 31.700 0.123 0.000 0.778 266 R N -0.735 120.005 120.500 0.399 0.000 2.200 266 R HA 0.090 4.419 4.340 -0.019 0.000 0.208 266 R C 0.484 176.886 176.300 0.169 0.000 1.033 266 R CA 0.105 56.346 56.100 0.236 0.000 1.000 266 R CB -0.196 30.139 30.300 0.059 0.000 0.906 266 R HN 0.053 nan 8.270 nan 0.000 0.462 267 V N 2.610 122.610 119.914 0.143 0.000 2.409 267 V HA -0.030 4.078 4.120 -0.019 0.000 0.270 267 V C 0.837 177.051 176.094 0.200 0.000 1.019 267 V CA 0.708 63.041 62.300 0.055 0.000 1.066 267 V CB 0.941 32.674 31.823 -0.150 0.000 1.021 267 V HN 0.071 nan 8.190 nan 0.000 0.476 268 K N 2.704 123.233 120.400 0.216 0.000 2.367 268 K HA 0.168 4.476 4.320 -0.019 0.000 0.194 268 K C 0.361 177.205 176.600 0.406 0.000 1.027 268 K CA 0.310 56.783 56.287 0.310 0.000 1.075 268 K CB 0.449 33.117 32.500 0.280 0.000 0.845 268 K HN 0.873 nan 8.250 nan 0.000 0.529 269 S N -1.151 114.719 115.700 0.283 0.000 2.580 269 S HA 0.526 4.985 4.470 -0.019 0.000 0.281 269 S C -0.955 173.393 174.600 -0.419 0.000 1.129 269 S CA -1.126 57.118 58.200 0.075 0.000 0.862 269 S CB 0.910 64.030 63.200 -0.133 0.000 1.090 269 S HN -0.028 nan 8.310 nan 0.000 0.451 270 I N 1.911 122.215 120.570 -0.443 0.000 2.730 270 I HA 0.743 4.902 4.170 -0.019 0.000 0.298 270 I C -0.402 175.502 176.117 -0.355 0.000 1.089 270 I CA -0.560 60.301 61.300 -0.732 0.000 1.041 270 I CB 2.573 39.925 38.000 -1.081 0.000 1.235 270 I HN 0.953 nan 8.210 nan 0.000 0.423 271 S N 3.782 119.298 115.700 -0.307 0.000 2.541 271 S HA 0.976 5.434 4.470 -0.019 0.000 0.280 271 S C -0.965 173.703 174.600 0.113 0.000 1.112 271 S CA -0.582 57.664 58.200 0.077 0.000 0.925 271 S CB 2.336 65.668 63.200 0.220 0.000 1.067 271 S HN 0.941 nan 8.310 nan 0.000 0.479 272 A N 1.466 124.492 122.820 0.344 0.000 2.594 272 A HA 0.844 5.152 4.320 -0.019 0.000 0.291 272 A C -0.684 177.130 177.584 0.383 0.000 1.105 272 A CA -0.868 51.399 52.037 0.382 0.000 0.694 272 A CB 1.454 20.771 19.000 0.528 0.000 1.291 272 A HN 0.883 nan 8.150 nan 0.000 0.410 273 S N 0.416 116.313 115.700 0.329 0.000 2.420 273 S HA 0.437 4.896 4.470 -0.019 0.000 0.313 273 S C 1.378 176.109 174.600 0.218 0.000 1.079 273 S CA 0.077 58.323 58.200 0.077 0.000 1.104 273 S CB 1.238 64.411 63.200 -0.044 0.000 0.969 273 S HN 1.221 nan 8.310 nan 0.000 0.471 274 G N 2.237 111.111 108.800 0.123 0.000 2.422 274 G HA2 -0.208 3.740 3.960 -0.019 0.000 0.218 274 G HA3 -0.208 3.740 3.960 -0.019 0.000 0.218 274 G C 1.029 175.926 174.900 -0.004 0.000 1.146 274 G CA 0.506 45.663 45.100 0.096 0.000 0.769 274 G HN 0.930 nan 8.290 nan 0.000 0.547 275 H N -0.530 118.584 119.070 0.073 0.000 2.553 275 H HA 0.364 4.909 4.556 -0.019 0.000 0.269 275 H C 1.429 176.782 175.328 0.041 0.000 1.011 275 H CA 0.379 56.445 56.048 0.030 0.000 1.150 275 H CB 0.259 30.018 29.762 -0.004 0.000 1.339 275 H HN 0.254 nan 8.280 nan 0.000 0.604 276 K N 0.424 120.936 120.400 0.187 0.000 4.310 276 K HA 0.217 4.526 4.320 -0.019 0.000 0.185 276 K C 0.584 177.189 176.600 0.008 0.000 1.134 276 K CA -0.394 55.978 56.287 0.143 0.000 1.860 276 K CB 0.205 32.892 32.500 0.312 0.000 2.614 276 K HN 0.005 nan 8.250 nan 0.000 0.570 277 F N 0.913 121.031 119.950 0.280 0.000 2.802 277 F HA 0.108 4.625 4.527 -0.017 0.000 0.300 277 F C 1.696 177.666 175.800 0.284 0.000 1.168 277 F CA 0.293 58.458 58.000 0.274 0.000 1.433 277 F CB -0.094 39.087 39.000 0.300 0.000 1.115 277 F HN 0.448 nan 8.300 nan 0.000 0.582 278 G N -0.295 108.628 108.800 0.204 0.000 2.776 278 G HA2 -0.033 3.916 3.960 -0.019 0.000 0.209 278 G HA3 -0.033 3.916 3.960 -0.019 0.000 0.209 278 G C 1.244 176.139 174.900 -0.009 0.000 1.145 278 G CA 0.336 45.195 45.100 -0.402 0.000 0.791 278 G HN 0.493 nan 8.290 nan 0.000 0.530 279 L N -2.538 118.732 121.223 0.079 0.000 5.051 279 L HA -0.226 4.103 4.340 -0.019 0.000 0.432 279 L C 1.449 178.351 176.870 0.053 0.000 1.055 279 L CA 0.110 54.985 54.840 0.059 0.000 1.095 279 L CB -2.147 39.916 42.059 0.007 0.000 1.957 279 L HN 0.404 nan 8.230 nan 0.000 0.727 280 A N 0.574 123.413 122.820 0.032 0.000 2.332 280 A HA 0.665 4.973 4.320 -0.019 0.000 0.258 280 A C -1.792 175.828 177.584 0.059 0.000 1.087 280 A CA -0.773 51.283 52.037 0.032 0.000 0.802 280 A CB 0.123 19.131 19.000 0.013 0.000 1.042 280 A HN 0.090 nan 8.150 nan 0.000 0.489 281 P HA 0.212 nan 4.420 nan 0.000 0.276 281 P C -0.343 176.980 177.300 0.037 0.000 1.252 281 P CA -0.369 62.736 63.100 0.008 0.000 0.802 281 P CB 0.373 32.039 31.700 -0.058 0.000 1.035 282 L N 0.803 122.013 121.223 -0.022 0.000 2.720 282 L HA 0.022 4.351 4.340 -0.019 0.000 0.289 282 L C 1.490 178.329 176.870 -0.052 0.000 1.232 282 L CA 1.577 56.341 54.840 -0.128 0.000 0.915 282 L CB -1.305 40.638 42.059 -0.194 0.000 1.184 282 L HN 0.929 nan 8.230 nan 0.000 0.491 283 G N 2.354 111.201 108.800 0.079 0.000 2.247 283 G HA2 -0.141 3.808 3.960 -0.019 0.000 0.111 283 G HA3 -0.141 3.808 3.960 -0.019 0.000 0.111 283 G C -0.562 174.342 174.900 0.008 0.000 1.045 283 G CA -0.330 44.789 45.100 0.032 0.000 0.715 283 G HN 0.745 nan 8.290 nan 0.000 0.485 284 C N 0.823 120.197 119.300 0.124 0.000 2.620 284 C HA 0.831 5.280 4.460 -0.019 0.000 0.356 284 C C 0.574 175.297 174.990 -0.446 0.000 1.082 284 C CA 0.557 59.423 59.018 -0.252 0.000 1.293 284 C CB 0.346 27.973 27.740 -0.188 0.000 1.836 284 C HN 1.405 nan 8.230 nan 0.000 0.453 285 G N 3.513 111.998 108.800 -0.526 0.000 2.533 285 G HA2 0.794 4.743 3.960 -0.019 0.000 0.304 285 G HA3 0.794 4.743 3.960 -0.019 0.000 0.304 285 G C -1.804 172.781 174.900 -0.524 0.000 1.263 285 G CA -0.531 44.335 45.100 -0.390 0.000 0.964 285 G HN 0.718 nan 8.290 nan 0.000 0.479 286 W N -0.375 121.009 121.300 0.141 0.000 2.864 286 W HA 0.637 5.285 4.660 -0.020 0.000 0.343 286 W C -0.694 175.934 176.519 0.182 0.000 1.109 286 W CA -0.978 56.475 57.345 0.181 0.000 1.192 286 W CB 2.596 32.199 29.460 0.239 0.000 1.426 286 W HN 0.409 nan 8.180 nan 0.000 0.529 287 V N 5.124 125.273 119.914 0.390 0.000 2.668 287 V HA 0.609 4.717 4.120 -0.019 0.000 0.304 287 V C -1.504 174.668 176.094 0.129 0.000 1.071 287 V CA -0.810 61.582 62.300 0.152 0.000 0.894 287 V CB 1.206 32.972 31.823 -0.094 0.000 1.008 287 V HN 0.433 nan 8.190 nan 0.000 0.425 288 I N 6.243 126.885 120.570 0.120 0.000 2.465 288 I HA 0.483 4.641 4.170 -0.019 0.000 0.291 288 I C -0.487 175.703 176.117 0.122 0.000 1.014 288 I CA -0.525 60.923 61.300 0.246 0.000 1.093 288 I CB 1.989 40.252 38.000 0.439 0.000 1.267 288 I HN 0.606 nan 8.210 nan 0.000 0.431 289 W N 4.728 126.176 121.300 0.247 0.000 2.449 289 W HA 0.351 4.999 4.660 -0.019 0.000 0.331 289 W C 1.510 177.914 176.519 -0.193 0.000 1.119 289 W CA -0.557 56.871 57.345 0.138 0.000 1.240 289 W CB 1.697 31.229 29.460 0.120 0.000 1.251 289 W HN 0.684 nan 8.180 nan 0.000 0.576 290 R N 0.912 121.357 120.500 -0.091 0.000 2.103 290 R HA -0.213 4.116 4.340 -0.019 0.000 0.242 290 R C -0.323 175.845 176.300 -0.220 0.000 1.142 290 R CA 2.427 58.253 56.100 -0.457 0.000 0.960 290 R CB -0.024 30.192 30.300 -0.141 0.000 0.858 290 R HN 0.631 nan 8.270 nan 0.000 0.439 291 D N -3.436 116.951 120.400 -0.022 0.000 2.692 291 D HA 0.053 4.681 4.640 -0.019 0.000 0.290 291 D C -0.036 176.273 176.300 0.015 0.000 1.281 291 D CA -0.706 53.286 54.000 -0.013 0.000 0.804 291 D CB 0.277 41.058 40.800 -0.033 0.000 1.331 291 D HN -0.161 nan 8.370 nan 0.000 0.432 292 E N 0.248 120.442 120.200 -0.010 0.000 2.200 292 E HA -0.301 4.037 4.350 -0.019 0.000 0.211 292 E C 1.053 177.618 176.600 -0.058 0.000 1.048 292 E CA 1.944 58.321 56.400 -0.038 0.000 0.851 292 E CB -0.084 29.596 29.700 -0.033 0.000 0.747 292 E HN 0.660 nan 8.360 nan 0.000 0.462 293 E N -0.365 119.819 120.200 -0.027 0.000 2.371 293 E HA 0.058 4.397 4.350 -0.019 0.000 0.194 293 E C 1.844 178.444 176.600 -0.000 0.000 1.012 293 E CA 0.453 56.842 56.400 -0.019 0.000 0.860 293 E CB 0.126 29.827 29.700 0.001 0.000 0.811 293 E HN 0.214 nan 8.360 nan 0.000 0.502 294 A N 0.972 123.812 122.820 0.033 0.000 2.066 294 A HA -0.021 4.288 4.320 -0.019 0.000 0.218 294 A C 1.140 178.710 177.584 -0.023 0.000 1.157 294 A CA 0.386 52.502 52.037 0.132 0.000 0.670 294 A CB 0.039 19.238 19.000 0.331 0.000 0.804 294 A HN 0.178 nan 8.150 nan 0.000 0.453 295 L N 1.094 122.142 121.223 -0.292 0.000 2.301 295 L HA 0.493 4.822 4.340 -0.019 0.000 0.278 295 L C -2.806 173.809 176.870 -0.425 0.000 1.022 295 L CA -2.351 52.104 54.840 -0.642 0.000 0.854 295 L CB 1.083 42.514 42.059 -1.047 0.000 1.226 295 L HN -0.134 nan 8.230 nan 0.000 0.429 296 P HA 0.020 nan 4.420 nan 0.000 0.263 296 P C 0.048 177.145 177.300 -0.338 0.000 1.175 296 P CA 0.024 62.987 63.100 -0.229 0.000 0.761 296 P CB 0.585 32.221 31.700 -0.106 0.000 0.794 297 Q N 1.976 121.640 119.800 -0.226 0.000 2.230 297 Q HA -0.141 4.188 4.340 -0.019 0.000 0.202 297 Q C 1.419 177.246 176.000 -0.288 0.000 0.963 297 Q CA 1.517 57.176 55.803 -0.240 0.000 0.866 297 Q CB -0.193 28.453 28.738 -0.153 0.000 0.931 297 Q HN 0.527 nan 8.270 nan 0.000 0.452 298 E N 0.087 120.137 120.200 -0.251 0.000 2.209 298 E HA -0.115 4.224 4.350 -0.019 0.000 0.196 298 E C 1.756 178.090 176.600 -0.445 0.000 0.993 298 E CA 0.720 56.965 56.400 -0.258 0.000 0.819 298 E CB -0.070 29.602 29.700 -0.047 0.000 0.745 298 E HN 0.289 nan 8.360 nan 0.000 0.477 299 L N -0.049 120.817 121.223 -0.596 0.000 2.375 299 L HA 0.077 4.405 4.340 -0.019 0.000 0.215 299 L C 0.314 176.925 176.870 -0.433 0.000 1.108 299 L CA -0.051 54.391 54.840 -0.663 0.000 0.830 299 L CB 0.198 41.494 42.059 -1.271 0.000 0.959 299 L HN -0.062 nan 8.230 nan 0.000 0.457 300 V N 0.856 120.494 119.914 -0.460 0.000 2.455 300 V HA 0.090 4.199 4.120 -0.019 0.000 0.273 300 V C -0.276 175.695 176.094 -0.205 0.000 1.045 300 V CA -0.079 62.099 62.300 -0.204 0.000 0.976 300 V CB 0.599 32.292 31.823 -0.217 0.000 0.993 300 V HN -0.040 nan 8.190 nan 0.000 0.475 301 F N 4.108 124.103 119.950 0.075 0.000 2.404 301 F HA 0.424 4.940 4.527 -0.019 0.000 0.354 301 F C 0.833 176.683 175.800 0.083 0.000 1.122 301 F CA -0.430 57.619 58.000 0.082 0.000 1.080 301 F CB 0.986 40.057 39.000 0.118 0.000 1.131 301 F HN 0.440 nan 8.300 nan 0.000 0.471 302 N N 3.141 121.951 118.700 0.185 0.000 2.472 302 N HA 0.372 5.101 4.740 -0.019 0.000 0.277 302 N C -0.907 174.720 175.510 0.195 0.000 1.081 302 N CA -0.166 52.974 53.050 0.150 0.000 0.973 302 N CB 2.036 40.566 38.487 0.072 0.000 1.105 302 N HN 0.374 nan 8.380 nan 0.000 0.470 303 V N -0.689 119.338 119.914 0.188 0.000 2.555 303 V HA 0.445 4.554 4.120 -0.019 0.000 0.302 303 V C -0.088 176.114 176.094 0.180 0.000 1.038 303 V CA -1.074 61.340 62.300 0.191 0.000 0.887 303 V CB 1.864 33.809 31.823 0.202 0.000 0.991 303 V HN 0.327 nan 8.190 nan 0.000 0.434 304 D N 3.479 123.961 120.400 0.137 0.000 2.390 304 D HA 0.438 5.067 4.640 -0.019 0.000 0.249 304 D C -0.373 176.028 176.300 0.169 0.000 1.144 304 D CA 0.746 54.800 54.000 0.090 0.000 0.880 304 D CB 0.839 41.670 40.800 0.052 0.000 1.182 304 D HN 0.843 nan 8.370 nan 0.000 0.451 305 Y N -0.700 119.607 120.300 0.012 0.000 2.889 305 Y HA 0.400 4.939 4.550 -0.018 0.000 0.317 305 Y C 0.390 176.288 175.900 -0.004 0.000 1.414 305 Y CA -1.007 57.093 58.100 0.001 0.000 1.091 305 Y CB 0.360 38.811 38.460 -0.014 0.000 1.358 305 Y HN 0.165 nan 8.280 nan 0.000 0.487 306 L N 0.533 121.784 121.223 0.046 0.000 2.109 306 L HA 0.136 4.465 4.340 -0.019 0.000 0.207 306 L C 1.477 178.238 176.870 -0.183 0.000 1.086 306 L CA 1.469 56.281 54.840 -0.048 0.000 0.760 306 L CB -0.275 41.814 42.059 0.050 0.000 0.910 306 L HN 1.031 nan 8.230 nan 0.000 0.437 307 G N -0.615 107.991 108.800 -0.323 0.000 4.294 307 G HA2 0.468 4.417 3.960 -0.019 0.000 0.301 307 G HA3 0.468 4.417 3.960 -0.019 0.000 0.301 307 G C 0.363 174.994 174.900 -0.448 0.000 1.321 307 G CA 0.362 45.310 45.100 -0.252 0.000 1.190 307 G HN 0.508 nan 8.290 nan 0.000 0.600 308 G N 0.229 108.714 108.800 -0.524 0.000 2.472 308 G HA2 0.094 4.043 3.960 -0.019 0.000 0.205 308 G HA3 0.094 4.043 3.960 -0.019 0.000 0.205 308 G C -0.447 174.073 174.900 -0.633 0.000 1.270 308 G CA -0.180 44.663 45.100 -0.429 0.000 0.974 308 G HN 1.252 nan 8.290 nan 0.000 0.542 309 Q N -1.022 118.609 119.800 -0.281 0.000 2.305 309 Q HA 0.759 5.087 4.340 -0.019 0.000 0.271 309 Q C -0.952 175.149 176.000 0.168 0.000 1.046 309 Q CA -1.060 54.709 55.803 -0.056 0.000 0.798 309 Q CB 2.203 30.933 28.738 -0.015 0.000 1.286 309 Q HN 0.761 nan 8.270 nan 0.000 0.435 310 I N 1.911 122.695 120.570 0.356 0.000 2.378 310 I HA 0.533 4.692 4.170 -0.019 0.000 0.291 310 I C 0.370 176.569 176.117 0.137 0.000 0.992 310 I CA -1.003 60.426 61.300 0.214 0.000 1.154 310 I CB 1.872 39.959 38.000 0.146 0.000 1.315 310 I HN 0.854 nan 8.210 nan 0.000 0.448 311 G N 3.639 112.502 108.800 0.105 0.000 2.372 311 G HA2 0.580 4.528 3.960 -0.019 0.000 0.283 311 G HA3 0.580 4.528 3.960 -0.019 0.000 0.283 311 G C -0.328 174.651 174.900 0.131 0.000 1.177 311 G CA -0.189 44.976 45.100 0.108 0.000 0.842 311 G HN 0.610 nan 8.290 nan 0.000 0.503 312 T N -1.003 113.668 114.554 0.196 0.000 2.886 312 T HA 0.555 4.894 4.350 -0.019 0.000 0.292 312 T C -1.281 173.656 174.700 0.394 0.000 1.012 312 T CA -0.732 61.520 62.100 0.252 0.000 0.982 312 T CB 1.906 70.890 68.868 0.194 0.000 1.018 312 T HN 0.302 nan 8.240 nan 0.000 0.451 313 F N 2.795 122.859 119.950 0.189 0.000 2.366 313 F HA 0.762 5.278 4.527 -0.018 0.000 0.366 313 F C -0.409 175.540 175.800 0.248 0.000 1.096 313 F CA -1.338 56.772 58.000 0.182 0.000 1.060 313 F CB 0.092 39.133 39.000 0.068 0.000 1.282 313 F HN 1.104 nan 8.300 nan 0.000 0.450 314 A N 5.778 128.632 122.820 0.056 0.000 2.594 314 A HA 0.506 4.814 4.320 -0.019 0.000 0.296 314 A C -0.101 177.494 177.584 0.017 0.000 1.061 314 A CA -0.601 51.437 52.037 0.001 0.000 0.689 314 A CB 0.581 19.719 19.000 0.230 0.000 1.280 314 A HN 0.611 nan 8.150 nan 0.000 0.406 315 I N 0.854 121.414 120.570 -0.016 0.000 2.193 315 I HA -0.108 4.051 4.170 -0.019 0.000 0.240 315 I C 1.163 177.328 176.117 0.080 0.000 1.084 315 I CA 0.684 62.005 61.300 0.034 0.000 1.365 315 I CB -0.110 37.918 38.000 0.046 0.000 1.064 315 I HN 0.652 nan 8.210 nan 0.000 0.410 316 N N 0.009 118.762 118.700 0.089 0.000 2.317 316 N HA 0.042 4.771 4.740 -0.019 0.000 0.245 316 N C 0.137 175.826 175.510 0.298 0.000 1.294 316 N CA 0.169 53.303 53.050 0.139 0.000 0.924 316 N CB 0.971 39.498 38.487 0.066 0.000 1.186 316 N HN -0.002 nan 8.380 nan 0.000 0.495 317 F N -0.002 120.001 119.950 0.089 0.000 2.056 317 F HA 0.283 4.799 4.527 -0.018 0.000 0.210 317 F C 0.712 176.607 175.800 0.158 0.000 1.238 317 F CA -0.216 57.850 58.000 0.111 0.000 1.288 317 F CB -0.471 38.554 39.000 0.043 0.000 1.811 317 F HN 0.202 nan 8.300 nan 0.000 0.251 318 S N 1.998 117.770 115.700 0.120 0.000 2.572 318 S HA 0.543 5.002 4.470 -0.019 0.000 0.279 318 S C -0.714 173.933 174.600 0.078 0.000 1.341 318 S CA -0.291 57.923 58.200 0.025 0.000 1.043 318 S CB 0.277 63.523 63.200 0.077 0.000 0.887 318 S HN 0.497 nan 8.310 nan 0.000 0.516 319 R N 0.199 120.732 120.500 0.056 0.000 3.012 319 R HA 0.339 4.668 4.340 -0.019 0.000 0.287 319 R C -3.652 172.646 176.300 -0.004 0.000 0.990 319 R CA -1.621 54.488 56.100 0.016 0.000 0.839 319 R CB -0.049 30.242 30.300 -0.014 0.000 1.317 319 R HN 0.316 nan 8.270 nan 0.000 0.518 320 P HA 0.145 nan 4.420 nan 0.000 0.274 320 P C -0.287 176.978 177.300 -0.058 0.000 1.231 320 P CA -0.305 62.751 63.100 -0.073 0.000 0.790 320 P CB 1.276 32.926 31.700 -0.083 0.000 0.951 321 A N 1.675 124.466 122.820 -0.050 0.000 2.423 321 A HA 0.319 4.628 4.320 -0.019 0.000 0.246 321 A C 2.024 179.594 177.584 -0.023 0.000 1.278 321 A CA 0.638 52.678 52.037 0.006 0.000 0.903 321 A CB -1.076 17.963 19.000 0.066 0.000 0.997 321 A HN 0.587 nan 8.150 nan 0.000 0.510 322 G N 0.471 109.238 108.800 -0.055 0.000 2.529 322 G HA2 -0.324 3.625 3.960 -0.019 0.000 0.219 322 G HA3 -0.324 3.625 3.960 -0.019 0.000 0.219 322 G C 1.408 176.283 174.900 -0.043 0.000 1.177 322 G CA 1.466 46.535 45.100 -0.051 0.000 0.773 322 G HN 0.555 nan 8.290 nan 0.000 0.573 323 Q N -0.326 119.431 119.800 -0.072 0.000 2.123 323 Q HA 0.096 4.424 4.340 -0.019 0.000 0.199 323 Q C 2.793 178.774 176.000 -0.032 0.000 0.966 323 Q CA 0.848 56.610 55.803 -0.068 0.000 0.845 323 Q CB -0.334 28.343 28.738 -0.102 0.000 0.907 323 Q HN 0.359 nan 8.270 nan 0.000 0.439 324 V N 0.454 120.348 119.914 -0.032 0.000 2.307 324 V HA -0.249 3.859 4.120 -0.019 0.000 0.245 324 V C 2.008 178.194 176.094 0.154 0.000 1.045 324 V CA 1.508 63.864 62.300 0.093 0.000 1.024 324 V CB -0.441 31.450 31.823 0.113 0.000 0.651 324 V HN 0.339 nan 8.190 nan 0.000 0.449 325 I N 0.419 121.058 120.570 0.115 0.000 2.091 325 I HA -0.329 3.830 4.170 -0.019 0.000 0.239 325 I C 2.670 178.896 176.117 0.182 0.000 1.061 325 I CA 1.901 63.295 61.300 0.156 0.000 1.317 325 I CB -0.602 37.456 38.000 0.097 0.000 1.031 325 I HN 0.299 nan 8.210 nan 0.000 0.401 326 A N -0.070 122.806 122.820 0.094 0.000 1.883 326 A HA -0.322 3.987 4.320 -0.019 0.000 0.217 326 A C 2.227 179.881 177.584 0.115 0.000 1.186 326 A CA 2.180 54.270 52.037 0.089 0.000 0.624 326 A CB -0.790 18.220 19.000 0.016 0.000 0.822 326 A HN 0.511 nan 8.150 nan 0.000 0.444 327 Q N -1.749 118.074 119.800 0.037 0.000 2.170 327 Q HA -0.218 4.111 4.340 -0.019 0.000 0.203 327 Q C 1.759 177.549 176.000 -0.350 0.000 0.976 327 Q CA 2.116 57.830 55.803 -0.149 0.000 0.858 327 Q CB -0.574 28.142 28.738 -0.036 0.000 0.907 327 Q HN 0.707 nan 8.270 nan 0.000 0.433 328 Y N -0.329 119.875 120.300 -0.160 0.000 2.200 328 Y HA -0.214 4.325 4.550 -0.020 0.000 0.290 328 Y C 1.920 177.873 175.900 0.088 0.000 1.137 328 Y CA 1.575 59.657 58.100 -0.029 0.000 1.163 328 Y CB -0.744 37.773 38.460 0.095 0.000 0.988 328 Y HN 0.352 nan 8.280 nan 0.000 0.518 329 Y N 1.308 121.571 120.300 -0.062 0.000 2.070 329 Y HA -0.244 4.298 4.550 -0.014 0.000 0.280 329 Y C 2.251 178.113 175.900 -0.063 0.000 1.148 329 Y CA 2.361 60.402 58.100 -0.099 0.000 1.125 329 Y CB -0.562 37.886 38.460 -0.021 0.000 0.975 329 Y HN 0.099 nan 8.280 nan 0.000 0.492 330 E N -0.018 120.126 120.200 -0.094 0.000 2.097 330 E HA -0.214 4.124 4.350 -0.019 0.000 0.196 330 E C 2.117 178.782 176.600 0.108 0.000 1.000 330 E CA 1.484 57.811 56.400 -0.121 0.000 0.804 330 E CB -0.726 28.979 29.700 0.007 0.000 0.740 330 E HN 0.477 nan 8.360 nan 0.000 0.454 331 F N 0.675 120.654 119.950 0.048 0.000 2.102 331 F HA -0.079 4.438 4.527 -0.017 0.000 0.298 331 F C 2.492 178.252 175.800 -0.067 0.000 1.105 331 F CA 0.488 58.526 58.000 0.063 0.000 1.239 331 F CB -1.062 37.964 39.000 0.044 0.000 0.991 331 F HN -0.009 nan 8.300 nan 0.000 0.474 332 L N 0.047 121.248 121.223 -0.036 0.000 2.156 332 L HA -0.151 4.178 4.340 -0.019 0.000 0.208 332 L C 2.638 179.423 176.870 -0.141 0.000 1.095 332 L CA 1.203 55.951 54.840 -0.154 0.000 0.770 332 L CB -0.336 41.514 42.059 -0.349 0.000 0.914 332 L HN 0.151 nan 8.230 nan 0.000 0.439 333 R N -0.448 119.910 120.500 -0.237 0.000 2.210 333 R HA -0.021 4.308 4.340 -0.019 0.000 0.203 333 R C 1.653 177.849 176.300 -0.174 0.000 1.010 333 R CA 0.669 56.607 56.100 -0.270 0.000 1.008 333 R CB 0.115 30.066 30.300 -0.582 0.000 0.923 333 R HN 0.317 nan 8.270 nan 0.000 0.469 334 L N 0.076 121.231 121.223 -0.113 0.000 2.435 334 L HA 0.333 4.662 4.340 -0.019 0.000 0.195 334 L C 1.089 177.968 176.870 0.015 0.000 1.072 334 L CA 0.536 55.328 54.840 -0.079 0.000 0.833 334 L CB -0.258 41.685 42.059 -0.194 0.000 1.081 334 L HN 0.479 nan 8.230 nan 0.000 0.485 335 G N 0.243 109.105 108.800 0.104 0.000 2.749 335 G HA2 -0.318 3.630 3.960 -0.019 0.000 0.242 335 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.242 335 G C 0.397 175.317 174.900 0.034 0.000 1.364 335 G CA 0.402 45.537 45.100 0.058 0.000 0.888 335 G HN 0.191 nan 8.290 nan 0.000 0.566 336 R N -0.076 120.439 120.500 0.023 0.000 2.070 336 R HA -0.063 4.266 4.340 -0.019 0.000 0.232 336 R C 2.674 178.975 176.300 0.002 0.000 1.138 336 R CA 1.888 58.020 56.100 0.052 0.000 0.936 336 R CB -0.484 29.914 30.300 0.163 0.000 0.839 336 R HN 0.766 nan 8.270 nan 0.000 0.429 337 E N -0.384 119.835 120.200 0.031 0.000 2.108 337 E HA -0.230 4.109 4.350 -0.019 0.000 0.203 337 E C 1.874 178.466 176.600 -0.015 0.000 1.022 337 E CA 1.770 58.183 56.400 0.020 0.000 0.823 337 E CB -0.274 29.436 29.700 0.017 0.000 0.744 337 E HN 0.469 nan 8.360 nan 0.000 0.456 338 G N -0.632 108.147 108.800 -0.035 0.000 2.433 338 G HA2 -0.271 3.678 3.960 -0.019 0.000 0.216 338 G HA3 -0.271 3.678 3.960 -0.019 0.000 0.216 338 G C 1.228 176.048 174.900 -0.134 0.000 1.186 338 G CA 0.987 46.041 45.100 -0.077 0.000 0.779 338 G HN 0.313 nan 8.290 nan 0.000 0.543 339 Y N 1.291 121.384 120.300 -0.345 0.000 2.165 339 Y HA -0.129 4.411 4.550 -0.018 0.000 0.286 339 Y C 3.404 179.117 175.900 -0.312 0.000 1.155 339 Y CA 1.803 59.612 58.100 -0.484 0.000 1.164 339 Y CB -0.651 37.052 38.460 -1.262 0.000 0.978 339 Y HN 0.143 nan 8.280 nan 0.000 0.513 340 T N -0.144 114.353 114.554 -0.095 0.000 2.624 340 T HA -0.279 4.059 4.350 -0.019 0.000 0.268 340 T C 1.891 176.641 174.700 0.083 0.000 1.041 340 T CA 2.060 64.221 62.100 0.102 0.000 1.159 340 T CB -0.264 68.682 68.868 0.129 0.000 0.863 340 T HN 0.218 nan 8.240 nan 0.000 0.434 341 K N 0.175 120.587 120.400 0.020 0.000 2.026 341 K HA -0.053 4.256 4.320 -0.019 0.000 0.208 341 K C 2.292 178.887 176.600 -0.008 0.000 1.048 341 K CA 0.964 57.254 56.287 0.005 0.000 0.929 341 K CB -0.443 32.044 32.500 -0.021 0.000 0.713 341 K HN 0.120 nan 8.250 nan 0.000 0.439 342 V N 1.417 121.297 119.914 -0.056 0.000 2.255 342 V HA -0.296 3.813 4.120 -0.019 0.000 0.247 342 V C 2.358 178.469 176.094 0.029 0.000 1.051 342 V CA 1.684 63.941 62.300 -0.071 0.000 1.018 342 V CB -0.537 31.180 31.823 -0.178 0.000 0.641 342 V HN 0.358 nan 8.190 nan 0.000 0.445 343 Q N 0.188 120.057 119.800 0.116 0.000 2.061 343 Q HA -0.229 4.099 4.340 -0.019 0.000 0.204 343 Q C 2.071 178.218 176.000 0.244 0.000 0.984 343 Q CA 2.023 57.958 55.803 0.221 0.000 0.846 343 Q CB -0.974 27.991 28.738 0.378 0.000 0.902 343 Q HN 0.754 nan 8.270 nan 0.000 0.421 344 N N 0.513 119.356 118.700 0.239 0.000 2.094 344 N HA -0.201 4.528 4.740 -0.019 0.000 0.191 344 N C 1.720 177.325 175.510 0.159 0.000 1.023 344 N CA 1.416 54.603 53.050 0.228 0.000 0.857 344 N CB -0.162 38.404 38.487 0.132 0.000 1.013 344 N HN 0.321 nan 8.380 nan 0.000 0.426 345 A N 0.306 123.173 122.820 0.078 0.000 1.892 345 A HA -0.197 4.111 4.320 -0.019 0.000 0.218 345 A C 2.328 179.934 177.584 0.038 0.000 1.188 345 A CA 1.933 53.986 52.037 0.028 0.000 0.631 345 A CB -0.781 18.205 19.000 -0.024 0.000 0.822 345 A HN 0.259 nan 8.150 nan 0.000 0.447 346 S N -1.486 114.239 115.700 0.041 0.000 2.355 346 S HA -0.138 4.321 4.470 -0.019 0.000 0.222 346 S C 1.819 176.422 174.600 0.005 0.000 1.031 346 S CA 1.465 59.679 58.200 0.023 0.000 0.993 346 S CB -0.609 62.604 63.200 0.021 0.000 0.859 346 S HN 0.624 nan 8.310 nan 0.000 0.453 347 Y N 2.317 122.641 120.300 0.040 0.000 2.241 347 Y HA -0.203 4.336 4.550 -0.018 0.000 0.286 347 Y C 2.608 178.520 175.900 0.020 0.000 1.166 347 Y CA 1.207 59.314 58.100 0.011 0.000 1.203 347 Y CB -0.520 37.938 38.460 -0.004 0.000 0.977 347 Y HN 0.372 nan 8.280 nan 0.000 0.529 348 Q N -1.113 118.787 119.800 0.166 0.000 2.096 348 Q HA -0.114 4.214 4.340 -0.019 0.000 0.197 348 Q C 2.369 178.428 176.000 0.098 0.000 0.964 348 Q CA 1.563 57.428 55.803 0.104 0.000 0.838 348 Q CB -0.286 28.483 28.738 0.053 0.000 0.906 348 Q HN 0.302 nan 8.270 nan 0.000 0.444 349 V N 1.140 121.096 119.914 0.069 0.000 2.407 349 V HA -0.274 3.835 4.120 -0.019 0.000 0.248 349 V C 2.266 178.455 176.094 0.158 0.000 1.055 349 V CA 1.794 64.137 62.300 0.070 0.000 1.049 349 V CB -0.989 30.839 31.823 0.007 0.000 0.662 349 V HN 0.385 nan 8.190 nan 0.000 0.455 350 A N 0.175 123.076 122.820 0.135 0.000 1.877 350 A HA -0.125 4.184 4.320 -0.019 0.000 0.216 350 A C 2.418 180.059 177.584 0.095 0.000 1.186 350 A CA 2.147 54.255 52.037 0.117 0.000 0.620 350 A CB -0.806 18.237 19.000 0.071 0.000 0.822 350 A HN 0.573 nan 8.150 nan 0.000 0.443 351 A N -1.880 121.003 122.820 0.104 0.000 1.969 351 A HA -0.047 4.262 4.320 -0.019 0.000 0.218 351 A C 2.105 179.711 177.584 0.036 0.000 1.169 351 A CA 1.567 53.634 52.037 0.050 0.000 0.635 351 A CB -0.710 18.323 19.000 0.056 0.000 0.810 351 A HN 0.713 nan 8.150 nan 0.000 0.445 352 Y N 0.545 120.825 120.300 -0.033 0.000 2.163 352 Y HA -0.144 4.396 4.550 -0.018 0.000 0.288 352 Y C 1.935 177.795 175.900 -0.066 0.000 1.136 352 Y CA 1.862 59.932 58.100 -0.051 0.000 1.147 352 Y CB -0.338 38.094 38.460 -0.047 0.000 0.987 352 Y HN 0.209 nan 8.280 nan 0.000 0.509 353 L N -0.238 120.971 121.223 -0.023 0.000 2.079 353 L HA -0.256 4.072 4.340 -0.019 0.000 0.210 353 L C 2.778 179.533 176.870 -0.191 0.000 1.081 353 L CA 1.183 55.954 54.840 -0.113 0.000 0.752 353 L CB -1.037 41.062 42.059 0.066 0.000 0.896 353 L HN 0.354 nan 8.230 nan 0.000 0.433 354 A N 0.130 122.848 122.820 -0.171 0.000 1.865 354 A HA -0.267 4.041 4.320 -0.019 0.000 0.217 354 A C 1.916 179.239 177.584 -0.434 0.000 1.191 354 A CA 2.265 54.102 52.037 -0.334 0.000 0.623 354 A CB -0.710 18.086 19.000 -0.341 0.000 0.826 354 A HN 0.349 nan 8.150 nan 0.000 0.444 355 D N -0.669 119.526 120.400 -0.341 0.000 2.144 355 D HA -0.099 4.529 4.640 -0.019 0.000 0.199 355 D C 2.012 178.137 176.300 -0.292 0.000 0.984 355 D CA 1.214 55.035 54.000 -0.298 0.000 0.834 355 D CB -0.041 40.615 40.800 -0.241 0.000 0.955 355 D HN 0.392 nan 8.370 nan 0.000 0.465 356 E N -0.216 119.755 120.200 -0.381 0.000 2.122 356 E HA 0.045 4.384 4.350 -0.019 0.000 0.190 356 E C 2.345 178.780 176.600 -0.275 0.000 0.977 356 E CA 0.166 56.342 56.400 -0.374 0.000 0.820 356 E CB 0.048 29.396 29.700 -0.587 0.000 0.770 356 E HN 0.370 nan 8.360 nan 0.000 0.462 357 I N 0.999 121.404 120.570 -0.275 0.000 2.353 357 I HA -0.179 3.979 4.170 -0.019 0.000 0.248 357 I C 2.371 178.488 176.117 0.001 0.000 1.119 357 I CA 0.761 61.900 61.300 -0.269 0.000 1.417 357 I CB -0.268 37.513 38.000 -0.366 0.000 1.078 357 I HN -0.030 nan 8.210 nan 0.000 0.421 358 A N 0.857 123.732 122.820 0.091 0.000 1.986 358 A HA -0.252 4.057 4.320 -0.019 0.000 0.220 358 A C 2.190 179.794 177.584 0.033 0.000 1.171 358 A CA 1.687 53.852 52.037 0.213 0.000 0.640 358 A CB -0.489 18.558 19.000 0.079 0.000 0.811 358 A HN 0.348 nan 8.150 nan 0.000 0.451 359 K N -0.749 119.625 120.400 -0.042 0.000 2.504 359 K HA 0.164 4.473 4.320 -0.019 0.000 0.195 359 K C 1.090 177.653 176.600 -0.062 0.000 1.036 359 K CA 0.476 56.726 56.287 -0.062 0.000 0.984 359 K CB -0.105 32.348 32.500 -0.078 0.000 0.788 359 K HN 0.519 nan 8.250 nan 0.000 0.488 360 L N -1.194 119.999 121.223 -0.051 0.000 2.609 360 L HA 0.218 4.547 4.340 -0.019 0.000 0.230 360 L C 1.003 177.835 176.870 -0.063 0.000 1.087 360 L CA -0.247 54.591 54.840 -0.002 0.000 0.874 360 L CB 0.715 42.818 42.059 0.073 0.000 1.114 360 L HN 0.081 nan 8.230 nan 0.000 0.488 361 G N -0.323 108.234 108.800 -0.405 0.000 2.600 361 G HA2 0.417 4.366 3.960 -0.019 0.000 0.293 361 G HA3 0.417 4.366 3.960 -0.019 0.000 0.293 361 G C -2.965 171.371 174.900 -0.939 0.000 1.408 361 G CA -0.504 44.171 45.100 -0.707 0.000 0.782 361 G HN -0.332 nan 8.290 nan 0.000 0.482 362 P HA 0.363 nan 4.420 nan 0.000 0.266 362 P C -1.496 175.600 177.300 -0.341 0.000 1.586 362 P CA -0.106 62.756 63.100 -0.397 0.000 1.088 362 P CB -0.051 31.520 31.700 -0.215 0.000 1.584 363 Y N 0.069 120.300 120.300 -0.116 0.000 2.509 363 Y HA 0.522 5.061 4.550 -0.018 0.000 0.341 363 Y C 0.806 176.568 175.900 -0.230 0.000 1.038 363 Y CA -1.588 56.367 58.100 -0.241 0.000 1.089 363 Y CB 1.834 39.935 38.460 -0.599 0.000 1.241 363 Y HN 0.285 nan 8.280 nan 0.000 0.468 364 E N 1.929 122.094 120.200 -0.058 0.000 2.191 364 E HA 0.420 4.759 4.350 -0.019 0.000 0.263 364 E C -1.850 174.689 176.600 -0.102 0.000 0.881 364 E CA -0.521 55.859 56.400 -0.032 0.000 0.757 364 E CB 0.839 30.550 29.700 0.018 0.000 1.147 364 E HN 0.454 nan 8.360 nan 0.000 0.414 365 F N 4.156 124.188 119.950 0.138 0.000 2.394 365 F HA 0.326 4.842 4.527 -0.019 0.000 0.340 365 F C 1.152 177.017 175.800 0.108 0.000 1.105 365 F CA -0.358 57.731 58.000 0.148 0.000 1.124 365 F CB 0.923 39.990 39.000 0.111 0.000 1.145 365 F HN 0.541 nan 8.300 nan 0.000 0.505 366 I N 1.048 121.770 120.570 0.253 0.000 3.462 366 I HA 0.075 4.234 4.170 -0.019 0.000 0.290 366 I C 0.065 176.318 176.117 0.226 0.000 1.236 366 I CA 0.654 62.071 61.300 0.195 0.000 1.418 366 I CB 0.582 38.658 38.000 0.128 0.000 1.102 366 I HN 0.509 nan 8.210 nan 0.000 0.441 367 C N 0.615 120.062 119.300 0.245 0.000 2.832 367 C HA 0.384 4.832 4.460 -0.019 0.000 0.383 367 C C 0.594 175.685 174.990 0.169 0.000 1.046 367 C CA -0.355 58.764 59.018 0.167 0.000 1.242 367 C CB 0.533 28.343 27.740 0.115 0.000 1.693 367 C HN 0.438 nan 8.230 nan 0.000 0.497 368 T N 0.758 115.353 114.554 0.068 0.000 3.331 368 T HA 0.449 4.788 4.350 -0.019 0.000 0.282 368 T C 1.037 175.724 174.700 -0.021 0.000 1.010 368 T CA 0.634 62.717 62.100 -0.027 0.000 0.928 368 T CB -0.070 68.721 68.868 -0.128 0.000 1.154 368 T HN 2.353 nan 8.240 nan 0.000 0.516 369 G N 2.370 111.183 108.800 0.022 0.000 2.366 369 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.299 369 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.299 369 G C -0.173 174.807 174.900 0.134 0.000 1.020 369 G CA -0.285 44.859 45.100 0.072 0.000 1.026 369 G HN 0.758 nan 8.290 nan 0.000 0.512 370 R N -0.324 120.198 120.500 0.036 0.000 2.514 370 R HA 0.413 4.742 4.340 -0.019 0.000 0.301 370 R C -1.660 174.504 176.300 -0.227 0.000 0.962 370 R CA -2.134 53.928 56.100 -0.063 0.000 0.882 370 R CB 1.788 32.052 30.300 -0.060 0.000 1.143 370 R HN 0.003 nan 8.270 nan 0.000 0.452 371 P HA -0.220 nan 4.420 nan 0.000 0.216 371 P C 0.407 177.545 177.300 -0.271 0.000 1.150 371 P CA 1.350 63.968 63.100 -0.804 0.000 0.843 371 P CB 0.171 31.471 31.700 -0.666 0.000 0.787 372 D N -1.257 119.076 120.400 -0.112 0.000 2.340 372 D HA -0.059 4.570 4.640 -0.019 0.000 0.220 372 D C 1.319 177.753 176.300 0.223 0.000 1.039 372 D CA 0.567 54.617 54.000 0.083 0.000 0.866 372 D CB -0.156 40.671 40.800 0.044 0.000 0.913 372 D HN 0.260 nan 8.370 nan 0.000 0.523 373 E N -0.335 119.877 120.200 0.021 0.000 2.453 373 E HA 0.336 4.674 4.350 -0.019 0.000 0.211 373 E C 0.732 177.031 176.600 -0.502 0.000 0.897 373 E CA 0.142 56.548 56.400 0.010 0.000 1.063 373 E CB 1.331 31.028 29.700 -0.005 0.000 1.080 373 E HN 0.320 nan 8.360 nan 0.000 0.512 374 G N 0.800 109.002 108.800 -0.996 0.000 2.335 374 G HA2 0.209 4.158 3.960 -0.019 0.000 0.291 374 G HA3 0.209 4.158 3.960 -0.019 0.000 0.291 374 G C -1.056 173.241 174.900 -1.006 0.000 1.261 374 G CA -0.600 43.574 45.100 -1.544 0.000 0.871 374 G HN 0.112 nan 8.290 nan 0.000 0.491 375 I N -1.401 118.778 120.570 -0.652 0.000 3.276 375 I HA 0.640 4.798 4.170 -0.019 0.000 0.306 375 I C -2.228 173.662 176.117 -0.378 0.000 1.060 375 I CA -2.326 58.697 61.300 -0.463 0.000 1.133 375 I CB 1.520 39.252 38.000 -0.446 0.000 1.473 375 I HN 0.135 nan 8.210 nan 0.000 0.649 376 P HA 0.294 nan 4.420 nan 0.000 0.237 376 P C -1.082 176.116 177.300 -0.170 0.000 1.788 376 P CA 0.066 62.892 63.100 -0.457 0.000 1.061 376 P CB -0.069 31.276 31.700 -0.592 0.000 1.967 377 A N 1.458 124.213 122.820 -0.108 0.000 2.454 377 A HA 0.653 4.961 4.320 -0.019 0.000 0.302 377 A C -0.916 176.683 177.584 0.025 0.000 1.079 377 A CA -0.672 51.335 52.037 -0.051 0.000 0.731 377 A CB 1.586 20.531 19.000 -0.092 0.000 1.299 377 A HN 0.067 nan 8.150 nan 0.000 0.413 378 V N 0.543 120.502 119.914 0.077 0.000 2.370 378 V HA 0.527 4.636 4.120 -0.019 0.000 0.283 378 V C -0.409 175.795 176.094 0.183 0.000 1.023 378 V CA -0.487 61.927 62.300 0.189 0.000 0.857 378 V CB 0.856 32.828 31.823 0.248 0.000 0.985 378 V HN 1.016 nan 8.190 nan 0.000 0.443 379 C N 8.115 127.546 119.300 0.219 0.000 2.432 379 C HA 0.882 5.331 4.460 -0.019 0.000 0.334 379 C C -0.633 174.393 174.990 0.060 0.000 1.155 379 C CA -0.761 58.266 59.018 0.014 0.000 1.335 379 C CB -0.264 27.492 27.740 0.026 0.000 1.964 379 C HN 0.844 nan 8.230 nan 0.000 0.444 380 F N 3.927 123.764 119.950 -0.187 0.000 2.706 380 F HA 0.908 5.424 4.527 -0.019 0.000 0.328 380 F C -0.851 174.742 175.800 -0.345 0.000 1.123 380 F CA -1.001 56.763 58.000 -0.393 0.000 0.978 380 F CB 1.170 39.597 39.000 -0.956 0.000 1.404 380 F HN 0.615 nan 8.300 nan 0.000 0.497 381 K N 0.560 120.922 120.400 -0.065 0.000 2.551 381 K HA 0.634 4.943 4.320 -0.019 0.000 0.269 381 K C -1.940 174.704 176.600 0.073 0.000 0.949 381 K CA -0.964 55.271 56.287 -0.087 0.000 0.849 381 K CB 2.155 34.581 32.500 -0.124 0.000 1.411 381 K HN 0.825 nan 8.250 nan 0.000 0.432 382 L N 2.411 123.676 121.223 0.071 0.000 2.453 382 L HA 0.194 4.523 4.340 -0.019 0.000 0.272 382 L C 0.536 177.419 176.870 0.022 0.000 1.182 382 L CA -0.381 54.520 54.840 0.102 0.000 0.858 382 L CB 0.271 42.344 42.059 0.023 0.000 1.120 382 L HN 0.613 nan 8.230 nan 0.000 0.474 383 K N 1.797 122.205 120.400 0.014 0.000 2.559 383 K HA -0.050 4.258 4.320 -0.019 0.000 0.279 383 K C -0.359 176.226 176.600 -0.025 0.000 0.967 383 K CA -0.180 56.099 56.287 -0.012 0.000 1.000 383 K CB 0.296 32.781 32.500 -0.024 0.000 0.890 383 K HN 0.450 nan 8.250 nan 0.000 0.501 384 D N 0.850 121.236 120.400 -0.023 0.000 2.414 384 D HA 0.085 4.714 4.640 -0.019 0.000 0.242 384 D C 1.118 177.401 176.300 -0.029 0.000 1.129 384 D CA 1.168 55.153 54.000 -0.026 0.000 0.885 384 D CB 0.986 41.774 40.800 -0.021 0.000 1.198 384 D HN 0.736 nan 8.370 nan 0.000 0.437 385 G N 1.870 110.652 108.800 -0.031 0.000 2.175 385 G HA2 -0.327 3.622 3.960 -0.019 0.000 0.265 385 G HA3 -0.327 3.622 3.960 -0.019 0.000 0.265 385 G C 0.409 175.286 174.900 -0.038 0.000 0.979 385 G CA 0.664 45.746 45.100 -0.030 0.000 0.663 385 G HN 0.516 nan 8.290 nan 0.000 0.533 386 E N 0.421 120.592 120.200 -0.048 0.000 2.175 386 E HA 0.548 4.886 4.350 -0.019 0.000 0.278 386 E C -0.968 175.580 176.600 -0.086 0.000 0.969 386 E CA -0.717 55.645 56.400 -0.064 0.000 0.796 386 E CB 1.071 30.729 29.700 -0.070 0.000 1.104 386 E HN 0.162 nan 8.360 nan 0.000 0.395 387 D N 4.699 125.044 120.400 -0.092 0.000 2.440 387 D HA 0.278 4.907 4.640 -0.019 0.000 0.252 387 D C -1.876 174.338 176.300 -0.143 0.000 1.180 387 D CA -1.810 52.118 54.000 -0.120 0.000 0.894 387 D CB 1.329 42.084 40.800 -0.076 0.000 1.111 387 D HN 0.272 nan 8.370 nan 0.000 0.544 388 P HA 0.230 nan 4.420 nan 0.000 0.245 388 P C 0.755 177.989 177.300 -0.110 0.000 1.212 388 P CA 0.366 63.327 63.100 -0.231 0.000 0.774 388 P CB 0.421 31.861 31.700 -0.433 0.000 0.999 389 G N -0.144 108.584 108.800 -0.120 0.000 2.131 389 G HA2 -0.194 3.755 3.960 -0.019 0.000 0.223 389 G HA3 -0.194 3.755 3.960 -0.019 0.000 0.223 389 G C -0.212 174.800 174.900 0.188 0.000 0.990 389 G CA 0.058 45.190 45.100 0.053 0.000 0.671 389 G HN 0.578 nan 8.290 nan 0.000 0.521 390 Y N -1.860 118.474 120.300 0.057 0.000 2.656 390 Y HA 0.781 5.320 4.550 -0.018 0.000 0.334 390 Y C -0.004 175.938 175.900 0.070 0.000 1.179 390 Y CA -0.838 57.303 58.100 0.070 0.000 1.050 390 Y CB 0.536 39.042 38.460 0.077 0.000 1.308 390 Y HN 0.659 nan 8.280 nan 0.000 0.456 391 T N -1.047 113.630 114.554 0.204 0.000 2.936 391 T HA 0.437 4.776 4.350 -0.019 0.000 0.282 391 T C 0.544 175.365 174.700 0.201 0.000 1.003 391 T CA -0.965 61.205 62.100 0.116 0.000 1.005 391 T CB 1.185 70.141 68.868 0.148 0.000 1.097 391 T HN 0.858 nan 8.240 nan 0.000 0.532 392 L N -0.145 121.092 121.223 0.023 0.000 2.275 392 L HA -0.003 4.326 4.340 -0.019 0.000 0.215 392 L C 2.221 179.058 176.870 -0.056 0.000 1.119 392 L CA 1.068 55.890 54.840 -0.030 0.000 0.790 392 L CB -0.610 41.320 42.059 -0.215 0.000 0.919 392 L HN 0.708 nan 8.230 nan 0.000 0.443 393 Y N 0.171 120.490 120.300 0.033 0.000 2.224 393 Y HA -0.235 4.303 4.550 -0.019 0.000 0.289 393 Y C 2.465 178.391 175.900 0.043 0.000 1.146 393 Y CA 1.008 59.126 58.100 0.028 0.000 1.182 393 Y CB -0.476 38.001 38.460 0.029 0.000 0.983 393 Y HN 0.230 nan 8.280 nan 0.000 0.524 394 D N -0.337 120.204 120.400 0.234 0.000 2.178 394 D HA -0.128 4.501 4.640 -0.019 0.000 0.202 394 D C 2.137 178.490 176.300 0.088 0.000 0.974 394 D CA 0.996 55.096 54.000 0.167 0.000 0.841 394 D CB -0.232 40.688 40.800 0.201 0.000 0.953 394 D HN 0.301 nan 8.370 nan 0.000 0.478 395 L N 0.478 121.737 121.223 0.060 0.000 2.162 395 L HA -0.008 4.321 4.340 -0.019 0.000 0.205 395 L C 2.243 179.067 176.870 -0.076 0.000 1.086 395 L CA 1.279 56.070 54.840 -0.083 0.000 0.778 395 L CB -0.643 41.334 42.059 -0.136 0.000 0.928 395 L HN -0.161 nan 8.230 nan 0.000 0.446 396 S N -0.726 114.967 115.700 -0.012 0.000 2.383 396 S HA -0.288 4.171 4.470 -0.019 0.000 0.229 396 S C 2.050 176.676 174.600 0.042 0.000 1.030 396 S CA 1.825 60.036 58.200 0.018 0.000 1.002 396 S CB -0.396 62.837 63.200 0.054 0.000 0.829 396 S HN 0.679 nan 8.310 nan 0.000 0.467 397 E N -0.065 120.165 120.200 0.050 0.000 2.028 397 E HA -0.140 4.199 4.350 -0.019 0.000 0.190 397 E C 2.294 178.895 176.600 0.002 0.000 0.984 397 E CA 0.689 57.112 56.400 0.039 0.000 0.800 397 E CB -0.108 29.620 29.700 0.045 0.000 0.758 397 E HN 0.255 nan 8.360 nan 0.000 0.448 398 R N 0.659 121.143 120.500 -0.026 0.000 2.119 398 R HA -0.153 4.175 4.340 -0.019 0.000 0.246 398 R C 2.442 178.722 176.300 -0.034 0.000 1.146 398 R CA 0.981 57.035 56.100 -0.076 0.000 0.962 398 R CB -1.223 29.018 30.300 -0.099 0.000 0.863 398 R HN 0.352 nan 8.270 nan 0.000 0.442 399 L N -0.189 121.033 121.223 -0.002 0.000 2.093 399 L HA -0.056 4.273 4.340 -0.019 0.000 0.208 399 L C 2.686 179.657 176.870 0.168 0.000 1.085 399 L CA 1.078 55.975 54.840 0.094 0.000 0.755 399 L CB -0.307 41.786 42.059 0.057 0.000 0.904 399 L HN 0.152 nan 8.230 nan 0.000 0.435 400 R N 0.147 120.707 120.500 0.100 0.000 2.115 400 R HA -0.122 4.207 4.340 -0.019 0.000 0.230 400 R C 2.278 178.603 176.300 0.041 0.000 1.111 400 R CA 0.948 57.098 56.100 0.084 0.000 0.976 400 R CB -0.127 30.208 30.300 0.060 0.000 0.870 400 R HN 0.296 nan 8.270 nan 0.000 0.445 401 L N 0.006 121.236 121.223 0.012 0.000 2.265 401 L HA -0.142 4.186 4.340 -0.019 0.000 0.215 401 L C 1.655 178.518 176.870 -0.013 0.000 1.117 401 L CA 1.313 56.138 54.840 -0.026 0.000 0.782 401 L CB 0.016 42.024 42.059 -0.084 0.000 0.914 401 L HN 0.102 nan 8.230 nan 0.000 0.441 402 R N -1.261 119.266 120.500 0.045 0.000 2.393 402 R HA 0.196 4.524 4.340 -0.019 0.000 0.244 402 R C 1.161 177.429 176.300 -0.055 0.000 0.920 402 R CA 0.556 56.694 56.100 0.062 0.000 1.076 402 R CB 0.659 31.077 30.300 0.197 0.000 1.119 402 R HN 0.336 nan 8.270 nan 0.000 0.524 403 G N 0.009 108.765 108.800 -0.074 0.000 2.232 403 G HA2 -0.232 3.716 3.960 -0.019 0.000 0.226 403 G HA3 -0.232 3.716 3.960 -0.019 0.000 0.226 403 G C -0.347 174.430 174.900 -0.205 0.000 0.996 403 G CA -0.532 44.447 45.100 -0.201 0.000 0.626 403 G HN 0.250 nan 8.290 nan 0.000 0.509 404 W N 1.347 122.670 121.300 0.039 0.000 2.287 404 W HA 0.649 5.299 4.660 -0.017 0.000 0.313 404 W C 0.571 177.103 176.519 0.021 0.000 1.267 404 W CA -0.564 56.804 57.345 0.038 0.000 1.201 404 W CB 0.935 30.431 29.460 0.061 0.000 1.196 404 W HN 0.193 nan 8.180 nan 0.000 0.536 405 Q N 2.955 122.905 119.800 0.251 0.000 2.368 405 Q HA 0.454 4.783 4.340 -0.019 0.000 0.256 405 Q C -1.470 174.624 176.000 0.156 0.000 0.980 405 Q CA -0.283 55.619 55.803 0.166 0.000 0.887 405 Q CB 0.992 29.798 28.738 0.114 0.000 1.221 405 Q HN 0.384 nan 8.270 nan 0.000 0.458 406 V N 8.141 128.134 119.914 0.132 0.000 2.357 406 V HA 0.465 4.574 4.120 -0.019 0.000 0.281 406 V C -2.242 173.894 176.094 0.070 0.000 1.015 406 V CA -1.603 60.745 62.300 0.080 0.000 0.827 406 V CB 1.461 33.319 31.823 0.058 0.000 1.018 406 V HN 0.809 nan 8.190 nan 0.000 0.432 407 P HA 0.416 nan 4.420 nan 0.000 0.282 407 P C -0.652 176.703 177.300 0.092 0.000 1.262 407 P CA 0.014 63.222 63.100 0.181 0.000 0.773 407 P CB 1.739 33.612 31.700 0.290 0.000 0.879 408 A N 4.618 127.469 122.820 0.052 0.000 2.330 408 A HA 0.866 5.175 4.320 -0.019 0.000 0.327 408 A C -0.612 176.962 177.584 -0.016 0.000 1.155 408 A CA -0.494 51.408 52.037 -0.224 0.000 0.803 408 A CB 0.378 19.168 19.000 -0.351 0.000 1.208 408 A HN 0.576 nan 8.150 nan 0.000 0.477 409 F N -0.882 118.971 119.950 -0.162 0.000 2.773 409 F HA 0.712 5.228 4.527 -0.019 0.000 0.314 409 F C -0.081 175.651 175.800 -0.114 0.000 1.160 409 F CA -0.576 57.390 58.000 -0.056 0.000 0.920 409 F CB 1.011 39.978 39.000 -0.055 0.000 1.323 409 F HN 0.533 nan 8.300 nan 0.000 0.457 410 T N 0.551 115.216 114.554 0.185 0.000 2.845 410 T HA 0.678 5.017 4.350 -0.019 0.000 0.288 410 T C -0.140 174.594 174.700 0.056 0.000 0.980 410 T CA -0.735 61.395 62.100 0.049 0.000 1.071 410 T CB 0.975 69.877 68.868 0.056 0.000 0.941 410 T HN 0.756 nan 8.240 nan 0.000 0.487 411 L N 2.064 123.271 121.223 -0.027 0.000 2.476 411 L HA 0.512 4.841 4.340 -0.019 0.000 0.255 411 L C 1.560 178.373 176.870 -0.094 0.000 1.218 411 L CA -0.705 54.093 54.840 -0.070 0.000 0.819 411 L CB -0.071 41.958 42.059 -0.050 0.000 1.119 411 L HN 0.959 nan 8.230 nan 0.000 0.485 412 G N -1.212 107.517 108.800 -0.120 0.000 2.510 412 G HA2 0.480 4.429 3.960 -0.019 0.000 0.280 412 G HA3 0.480 4.429 3.960 -0.019 0.000 0.280 412 G C 0.480 175.369 174.900 -0.018 0.000 1.386 412 G CA 0.035 45.096 45.100 -0.066 0.000 1.047 412 G HN 0.996 nan 8.290 nan 0.000 0.527 413 G N -0.209 108.595 108.800 0.008 0.000 2.660 413 G HA2 -0.337 3.612 3.960 -0.019 0.000 0.321 413 G HA3 -0.337 3.612 3.960 -0.019 0.000 0.321 413 G C 0.900 175.801 174.900 0.002 0.000 1.246 413 G CA 0.956 46.065 45.100 0.015 0.000 1.000 413 G HN 0.721 nan 8.290 nan 0.000 0.550 414 E N 1.231 121.429 120.200 -0.004 0.000 2.479 414 E HA 0.482 4.821 4.350 -0.019 0.000 0.193 414 E C 1.864 178.453 176.600 -0.018 0.000 1.049 414 E CA 0.507 56.901 56.400 -0.009 0.000 0.870 414 E CB 0.304 29.999 29.700 -0.008 0.000 0.944 414 E HN 0.701 nan 8.360 nan 0.000 0.492 415 A N 0.402 123.207 122.820 -0.025 0.000 2.503 415 A HA 0.044 4.353 4.320 -0.019 0.000 0.263 415 A C 1.784 179.347 177.584 -0.035 0.000 1.258 415 A CA 0.033 52.048 52.037 -0.037 0.000 0.936 415 A CB -0.184 18.784 19.000 -0.053 0.000 1.070 415 A HN 0.174 nan 8.150 nan 0.000 0.522 416 T N -0.251 114.288 114.554 -0.024 0.000 2.848 416 T HA -0.243 4.096 4.350 -0.019 0.000 0.269 416 T C 1.496 176.190 174.700 -0.010 0.000 1.081 416 T CA 2.319 64.410 62.100 -0.016 0.000 1.125 416 T CB -0.464 68.400 68.868 -0.006 0.000 0.848 416 T HN 0.485 nan 8.240 nan 0.000 0.503 417 D N 0.140 120.531 120.400 -0.015 0.000 2.144 417 D HA 0.050 4.678 4.640 -0.019 0.000 0.200 417 D C 0.560 176.842 176.300 -0.029 0.000 0.978 417 D CA 0.509 54.501 54.000 -0.014 0.000 0.833 417 D CB -0.274 40.517 40.800 -0.016 0.000 0.961 417 D HN 0.538 nan 8.370 nan 0.000 0.470 418 I N 1.286 121.826 120.570 -0.049 0.000 2.436 418 I HA 0.034 4.192 4.170 -0.019 0.000 0.289 418 I C -0.235 175.807 176.117 -0.125 0.000 1.083 418 I CA -0.427 60.824 61.300 -0.082 0.000 1.372 418 I CB 1.305 39.252 38.000 -0.087 0.000 1.408 418 I HN -0.269 nan 8.210 nan 0.000 0.516 419 V N 7.912 127.726 119.914 -0.167 0.000 2.407 419 V HA 0.309 4.418 4.120 -0.019 0.000 0.278 419 V C 0.264 176.129 176.094 -0.382 0.000 1.037 419 V CA -0.487 61.642 62.300 -0.285 0.000 0.900 419 V CB 1.529 33.153 31.823 -0.332 0.000 0.983 419 V HN 0.563 nan 8.190 nan 0.000 0.459 420 V N 3.266 122.849 119.914 -0.551 0.000 3.019 420 V HA 0.753 4.862 4.120 -0.019 0.000 0.317 420 V C -0.421 175.163 176.094 -0.849 0.000 1.094 420 V CA -0.983 60.923 62.300 -0.656 0.000 1.000 420 V CB 2.008 33.473 31.823 -0.597 0.000 1.060 420 V HN 0.829 nan 8.190 nan 0.000 0.443 421 M N 2.787 121.831 119.600 -0.928 0.000 2.508 421 M HA 0.702 5.171 4.480 -0.019 0.000 0.327 421 M C -0.614 175.247 176.300 -0.732 0.000 1.160 421 M CA -0.704 54.067 55.300 -0.881 0.000 0.980 421 M CB 1.772 33.732 32.600 -1.067 0.000 1.693 421 M HN 0.971 nan 8.290 nan 0.000 0.452 422 R N 4.810 125.085 120.500 -0.375 0.000 2.533 422 R HA 0.612 4.941 4.340 -0.019 0.000 0.288 422 R C -2.233 174.034 176.300 -0.054 0.000 1.039 422 R CA -0.458 55.557 56.100 -0.140 0.000 0.909 422 R CB 1.252 31.587 30.300 0.059 0.000 1.195 422 R HN 0.816 nan 8.270 nan 0.000 0.438 423 I N 4.828 125.380 120.570 -0.029 0.000 2.378 423 I HA 0.359 4.517 4.170 -0.019 0.000 0.291 423 I C -0.184 175.888 176.117 -0.076 0.000 0.992 423 I CA -0.905 60.375 61.300 -0.033 0.000 1.154 423 I CB 1.925 39.943 38.000 0.030 0.000 1.315 423 I HN 0.447 nan 8.210 nan 0.000 0.448 424 M N 5.452 124.960 119.600 -0.152 0.000 2.088 424 M HA 0.287 4.756 4.480 -0.019 0.000 0.346 424 M C -1.051 175.154 176.300 -0.159 0.000 1.111 424 M CA -0.370 54.809 55.300 -0.201 0.000 1.017 424 M CB 1.219 33.613 32.600 -0.342 0.000 1.568 424 M HN 0.565 nan 8.290 nan 0.000 0.445 425 C N 5.692 124.979 119.300 -0.022 0.000 2.200 425 C HA 0.526 4.974 4.460 -0.019 0.000 0.328 425 C C 0.783 175.852 174.990 0.132 0.000 1.148 425 C CA -0.819 58.276 59.018 0.129 0.000 1.624 425 C CB -0.861 27.006 27.740 0.212 0.000 2.167 425 C HN 0.831 nan 8.230 nan 0.000 0.484 426 R N 1.750 122.286 120.500 0.060 0.000 2.944 426 R HA 0.678 5.007 4.340 -0.019 0.000 0.233 426 R C -0.171 176.146 176.300 0.028 0.000 1.346 426 R CA -0.994 55.098 56.100 -0.013 0.000 1.082 426 R CB 0.932 31.102 30.300 -0.216 0.000 1.434 426 R HN 0.542 nan 8.270 nan 0.000 0.510 427 R N -0.392 120.088 120.500 -0.032 0.000 2.449 427 R HA 0.197 4.526 4.340 -0.019 0.000 0.296 427 R C 0.301 176.538 176.300 -0.105 0.000 1.047 427 R CA 1.645 57.695 56.100 -0.083 0.000 1.018 427 R CB 0.100 30.339 30.300 -0.102 0.000 0.962 427 R HN 0.944 nan 8.270 nan 0.000 0.428 428 G N 3.810 112.463 108.800 -0.244 0.000 2.391 428 G HA2 -0.264 3.685 3.960 -0.019 0.000 0.204 428 G HA3 -0.264 3.685 3.960 -0.019 0.000 0.204 428 G C -0.192 174.632 174.900 -0.127 0.000 1.012 428 G CA -0.110 44.829 45.100 -0.269 0.000 0.651 428 G HN 0.567 nan 8.290 nan 0.000 0.494 429 F N 4.563 124.412 119.950 -0.168 0.000 2.652 429 F HA 0.550 5.065 4.527 -0.020 0.000 0.352 429 F C 0.469 176.293 175.800 0.040 0.000 1.259 429 F CA -1.109 56.842 58.000 -0.081 0.000 1.249 429 F CB -0.052 38.939 39.000 -0.014 0.000 1.628 429 F HN 0.040 nan 8.300 nan 0.000 0.654 430 E N 3.085 123.247 120.200 -0.063 0.000 2.345 430 E HA 0.025 4.364 4.350 -0.019 0.000 0.259 430 E C 1.370 177.851 176.600 -0.199 0.000 1.117 430 E CA -0.408 55.949 56.400 -0.073 0.000 0.913 430 E CB 0.717 30.446 29.700 0.047 0.000 1.057 430 E HN 0.519 nan 8.360 nan 0.000 0.432 431 M N 1.519 120.990 119.600 -0.215 0.000 2.152 431 M HA -0.277 4.191 4.480 -0.019 0.000 0.251 431 M C 1.006 177.148 176.300 -0.263 0.000 1.080 431 M CA 1.854 56.982 55.300 -0.286 0.000 1.079 431 M CB -0.501 31.936 32.600 -0.272 0.000 1.317 431 M HN 0.427 nan 8.290 nan 0.000 0.404 432 D N -1.241 119.038 120.400 -0.201 0.000 2.149 432 D HA -0.136 4.493 4.640 -0.019 0.000 0.198 432 D C 1.903 178.046 176.300 -0.262 0.000 0.990 432 D CA 1.466 55.312 54.000 -0.257 0.000 0.839 432 D CB -0.295 40.287 40.800 -0.363 0.000 0.948 432 D HN 0.457 nan 8.370 nan 0.000 0.460 433 F N 1.126 120.982 119.950 -0.156 0.000 2.187 433 F HA 0.045 4.559 4.527 -0.021 0.000 0.295 433 F C 2.494 178.259 175.800 -0.058 0.000 1.091 433 F CA 0.645 58.652 58.000 0.012 0.000 1.308 433 F CB -0.586 38.480 39.000 0.109 0.000 1.030 433 F HN -0.117 nan 8.300 nan 0.000 0.487 434 A N 0.166 122.785 122.820 -0.336 0.000 1.903 434 A HA -0.260 4.049 4.320 -0.019 0.000 0.219 434 A C 2.217 179.816 177.584 0.024 0.000 1.191 434 A CA 1.978 53.895 52.037 -0.200 0.000 0.638 434 A CB -0.764 18.085 19.000 -0.252 0.000 0.823 434 A HN 0.261 nan 8.150 nan 0.000 0.451 435 E N -0.709 119.485 120.200 -0.011 0.000 2.108 435 E HA -0.214 4.125 4.350 -0.019 0.000 0.203 435 E C 1.899 178.551 176.600 0.087 0.000 1.022 435 E CA 1.370 57.795 56.400 0.042 0.000 0.823 435 E CB -0.480 29.199 29.700 -0.035 0.000 0.744 435 E HN 0.476 nan 8.360 nan 0.000 0.456 436 L N 0.765 122.071 121.223 0.137 0.000 2.156 436 L HA -0.037 4.292 4.340 -0.019 0.000 0.208 436 L C 2.210 179.252 176.870 0.287 0.000 1.095 436 L CA 1.104 56.100 54.840 0.261 0.000 0.770 436 L CB -0.875 41.418 42.059 0.391 0.000 0.914 436 L HN 0.155 nan 8.230 nan 0.000 0.439 437 L N -1.099 120.155 121.223 0.052 0.000 1.970 437 L HA -0.265 4.064 4.340 -0.019 0.000 0.212 437 L C 2.547 179.356 176.870 -0.102 0.000 1.071 437 L CA 1.807 56.392 54.840 -0.426 0.000 0.751 437 L CB -0.418 41.328 42.059 -0.522 0.000 0.889 437 L HN 0.277 nan 8.230 nan 0.000 0.432 438 L N -0.213 121.005 121.223 -0.009 0.000 2.051 438 L HA -0.328 4.001 4.340 -0.019 0.000 0.214 438 L C 2.536 179.461 176.870 0.091 0.000 1.076 438 L CA 1.764 56.615 54.840 0.019 0.000 0.758 438 L CB -0.436 41.632 42.059 0.015 0.000 0.890 438 L HN 0.408 nan 8.230 nan 0.000 0.433 439 E N -0.396 119.867 120.200 0.105 0.000 2.047 439 E HA -0.214 4.125 4.350 -0.019 0.000 0.191 439 E C 1.811 178.499 176.600 0.147 0.000 0.987 439 E CA 1.153 57.626 56.400 0.121 0.000 0.799 439 E CB 0.093 29.864 29.700 0.119 0.000 0.752 439 E HN 0.432 nan 8.360 nan 0.000 0.449 440 D N -0.224 120.284 120.400 0.180 0.000 2.123 440 D HA -0.188 4.441 4.640 -0.019 0.000 0.196 440 D C 1.652 178.032 176.300 0.133 0.000 0.992 440 D CA 0.906 55.021 54.000 0.192 0.000 0.833 440 D CB -0.331 40.672 40.800 0.340 0.000 0.954 440 D HN 0.183 nan 8.370 nan 0.000 0.455 441 Y N 1.925 122.215 120.300 -0.016 0.000 2.049 441 Y HA -0.261 4.278 4.550 -0.019 0.000 0.277 441 Y C 2.247 178.146 175.900 -0.002 0.000 1.143 441 Y CA 1.827 59.911 58.100 -0.027 0.000 1.115 441 Y CB -0.167 38.263 38.460 -0.051 0.000 0.975 441 Y HN -0.144 nan 8.280 nan 0.000 0.487 442 K N -0.255 120.327 120.400 0.303 0.000 2.059 442 K HA -0.269 4.039 4.320 -0.019 0.000 0.212 442 K C 2.312 178.980 176.600 0.114 0.000 1.050 442 K CA 1.551 57.949 56.287 0.186 0.000 0.927 442 K CB -0.566 32.010 32.500 0.127 0.000 0.714 442 K HN 0.426 nan 8.250 nan 0.000 0.447 443 A N 1.029 123.912 122.820 0.106 0.000 1.908 443 A HA -0.190 4.119 4.320 -0.019 0.000 0.218 443 A C 2.250 179.885 177.584 0.085 0.000 1.181 443 A CA 2.030 54.125 52.037 0.097 0.000 0.627 443 A CB -0.603 18.455 19.000 0.097 0.000 0.818 443 A HN 0.213 nan 8.150 nan 0.000 0.445 444 S N -0.007 115.708 115.700 0.025 0.000 2.356 444 S HA -0.107 4.351 4.470 -0.019 0.000 0.223 444 S C 1.815 176.382 174.600 -0.054 0.000 1.032 444 S CA 1.488 59.666 58.200 -0.036 0.000 1.005 444 S CB -0.520 62.589 63.200 -0.150 0.000 0.867 444 S HN 0.519 nan 8.310 nan 0.000 0.449 445 L N 1.350 122.506 121.223 -0.112 0.000 2.127 445 L HA -0.165 4.164 4.340 -0.019 0.000 0.211 445 L C 2.582 179.444 176.870 -0.013 0.000 1.089 445 L CA 1.309 56.063 54.840 -0.144 0.000 0.757 445 L CB -0.497 41.528 42.059 -0.057 0.000 0.899 445 L HN 0.311 nan 8.230 nan 0.000 0.434 446 K N -0.394 120.040 120.400 0.056 0.000 2.062 446 K HA -0.225 4.084 4.320 -0.019 0.000 0.205 446 K C 2.295 178.970 176.600 0.126 0.000 1.051 446 K CA 1.304 57.641 56.287 0.083 0.000 0.941 446 K CB -0.193 32.364 32.500 0.094 0.000 0.719 446 K HN 0.125 nan 8.250 nan 0.000 0.440 447 Y N 1.654 121.989 120.300 0.057 0.000 2.114 447 Y HA -0.208 4.331 4.550 -0.018 0.000 0.284 447 Y C 1.914 177.936 175.900 0.203 0.000 1.143 447 Y CA 1.683 59.866 58.100 0.139 0.000 1.135 447 Y CB -0.213 38.276 38.460 0.050 0.000 0.980 447 Y HN -0.011 nan 8.280 nan 0.000 0.499 448 L N -1.034 120.339 121.223 0.250 0.000 2.129 448 L HA -0.276 4.052 4.340 -0.019 0.000 0.212 448 L C 2.741 179.675 176.870 0.108 0.000 1.087 448 L CA 1.654 56.594 54.840 0.166 0.000 0.757 448 L CB -0.764 41.331 42.059 0.060 0.000 0.896 448 L HN 0.180 nan 8.230 nan 0.000 0.434 449 S N -0.704 115.038 115.700 0.069 0.000 2.402 449 S HA -0.143 4.315 4.470 -0.019 0.000 0.229 449 S C 1.405 175.983 174.600 -0.037 0.000 1.021 449 S CA 1.215 59.439 58.200 0.040 0.000 0.974 449 S CB -0.116 63.107 63.200 0.039 0.000 0.800 449 S HN 0.431 nan 8.310 nan 0.000 0.484 450 D N -0.172 120.162 120.400 -0.110 0.000 2.339 450 D HA 0.107 4.736 4.640 -0.019 0.000 0.217 450 D C -0.266 175.619 176.300 -0.692 0.000 1.050 450 D CA 0.499 54.288 54.000 -0.352 0.000 0.856 450 D CB 0.072 40.624 40.800 -0.413 0.000 0.922 450 D HN 0.494 nan 8.370 nan 0.000 0.518 451 H N -1.034 117.926 119.070 -0.182 0.000 2.439 451 H HA 0.220 4.765 4.556 -0.019 0.000 0.230 451 H C -1.848 173.458 175.328 -0.036 0.000 1.420 451 H CA -1.244 54.716 56.048 -0.148 0.000 1.305 451 H CB 1.016 30.620 29.762 -0.263 0.000 1.667 451 H HN -0.087 nan 8.280 nan 0.000 0.515 452 P HA -0.164 nan 4.420 nan 0.000 0.223 452 P C 1.205 178.547 177.300 0.071 0.000 1.144 452 P CA 1.137 64.270 63.100 0.055 0.000 0.783 452 P CB 0.426 32.138 31.700 0.020 0.000 0.771 453 K N -0.478 119.964 120.400 0.071 0.000 2.148 453 K HA -0.028 4.281 4.320 -0.019 0.000 0.204 453 K C 1.901 178.551 176.600 0.084 0.000 1.050 453 K CA 0.791 57.119 56.287 0.068 0.000 0.942 453 K CB -0.603 31.933 32.500 0.061 0.000 0.724 453 K HN 0.173 nan 8.250 nan 0.000 0.446 454 L N 1.314 122.605 121.223 0.113 0.000 2.349 454 L HA -0.178 4.150 4.340 -0.019 0.000 0.220 454 L C 1.389 178.330 176.870 0.119 0.000 1.130 454 L CA 0.617 55.530 54.840 0.121 0.000 0.791 454 L CB -0.363 41.792 42.059 0.160 0.000 0.918 454 L HN 0.364 nan 8.230 nan 0.000 0.444 455 Q N -0.196 119.675 119.800 0.119 0.000 2.330 455 Q HA 0.153 4.482 4.340 -0.019 0.000 0.279 455 Q C 1.198 177.254 176.000 0.094 0.000 1.024 455 Q CA 0.815 56.692 55.803 0.123 0.000 0.900 455 Q CB 0.678 29.482 28.738 0.109 0.000 1.221 455 Q HN 0.330 nan 8.270 nan 0.000 0.396 456 G N 3.551 112.413 108.800 0.103 0.000 2.267 456 G HA2 -0.331 3.617 3.960 -0.019 0.000 0.257 456 G HA3 -0.331 3.617 3.960 -0.019 0.000 0.257 456 G C 0.640 175.576 174.900 0.060 0.000 0.998 456 G CA 0.516 45.665 45.100 0.081 0.000 0.620 456 G HN 0.698 nan 8.290 nan 0.000 0.529 457 I N 1.912 122.518 120.570 0.060 0.000 2.110 457 I HA 0.180 4.339 4.170 -0.019 0.000 0.236 457 I C 2.278 178.400 176.117 0.008 0.000 1.068 457 I CA 1.203 62.524 61.300 0.034 0.000 1.333 457 I CB -0.458 37.566 38.000 0.041 0.000 1.054 457 I HN 0.455 nan 8.210 nan 0.000 0.402 458 A N 0.898 123.734 122.820 0.027 0.000 2.445 458 A HA 0.186 4.494 4.320 -0.019 0.000 0.242 458 A C 0.664 178.165 177.584 -0.140 0.000 1.075 458 A CA 0.270 52.299 52.037 -0.014 0.000 0.777 458 A CB 0.121 19.156 19.000 0.059 0.000 1.013 458 A HN 0.590 nan 8.150 nan 0.000 0.493 459 Q N -0.091 119.503 119.800 -0.344 0.000 1.690 459 Q HA 0.102 4.431 4.340 -0.019 0.000 0.161 459 Q C -0.269 175.303 176.000 -0.714 0.000 0.764 459 Q CA -0.364 54.968 55.803 -0.786 0.000 0.793 459 Q CB -0.343 28.152 28.738 -0.404 0.000 1.217 459 Q HN 0.601 nan 8.270 nan 0.000 0.372 460 Q N 2.272 121.849 119.800 -0.371 0.000 2.288 460 Q HA 0.300 4.629 4.340 -0.019 0.000 0.258 460 Q C -0.643 175.331 176.000 -0.044 0.000 0.957 460 Q CA 0.039 55.742 55.803 -0.166 0.000 0.919 460 Q CB 0.872 29.576 28.738 -0.057 0.000 1.185 460 Q HN 0.135 nan 8.270 nan 0.000 0.408 461 N N 1.267 120.004 118.700 0.062 0.000 2.374 461 N HA 0.092 4.821 4.740 -0.019 0.000 0.241 461 N C -0.816 174.819 175.510 0.209 0.000 1.262 461 N CA 0.295 53.493 53.050 0.245 0.000 0.880 461 N CB 0.582 39.196 38.487 0.211 0.000 1.105 461 N HN 0.547 nan 8.380 nan 0.000 0.438 462 S N 0.698 116.554 115.700 0.260 0.000 2.687 462 S HA 0.351 4.810 4.470 -0.019 0.000 0.283 462 S C -0.092 174.611 174.600 0.172 0.000 1.170 462 S CA -0.694 57.637 58.200 0.218 0.000 1.008 462 S CB 0.714 64.058 63.200 0.240 0.000 1.026 462 S HN 0.421 nan 8.310 nan 0.000 0.541 463 F N 2.758 122.720 119.950 0.019 0.000 2.608 463 F HA 0.152 4.667 4.527 -0.019 0.000 0.380 463 F C 1.246 176.961 175.800 -0.141 0.000 1.083 463 F CA -0.113 57.870 58.000 -0.028 0.000 1.266 463 F CB 0.337 39.351 39.000 0.024 0.000 1.076 463 F HN 0.707 nan 8.300 nan 0.000 0.574 464 K N 3.265 123.118 120.400 -0.911 0.000 2.521 464 K HA 0.153 4.461 4.320 -0.019 0.000 0.213 464 K C 0.704 176.772 176.600 -0.887 0.000 1.223 464 K CA -0.040 55.641 56.287 -1.011 0.000 1.013 464 K CB 0.055 31.656 32.500 -1.499 0.000 1.017 464 K HN 0.590 nan 8.250 nan 0.000 0.591 465 H N 0.459 118.949 119.070 -0.965 0.000 2.563 465 H HA 0.191 4.736 4.556 -0.019 0.000 0.264 465 H C -0.017 175.013 175.328 -0.496 0.000 0.957 465 H CA 0.949 56.670 56.048 -0.546 0.000 1.173 465 H CB 1.115 30.690 29.762 -0.312 0.000 1.420 465 H HN 0.254 nan 8.280 nan 0.000 0.551 466 T N 0.000 114.292 114.554 -0.437 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 466 T CA 0.000 61.993 62.100 -0.179 0.000 1.349 466 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658