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 3m4q_1_B DATA FIRST_RESID 12 DATA SEQUENCE PIVCNIRDAA GLEGKLVTFK GWAYHIRKAR KTLIFVELRD GSGYCQCVIF DATA SEQUENCE GKELCEPEKV KLLTRECSLE ITGRLNAYAG KNHPPEIADI LNLEMQVTEW DATA SEQUENCE KVIGESPIDL ENIINKDSSI PQKMQNRHIV IRSEHTQQVL QLRSEIQWYF DATA SEQUENCE RKYYHDNHFT EIQPPTIVKT QCXXXSTLFK LQYFNEPAYL TQSSQLYLES DATA SEQUENCE VIASLGKSFC MLSSYRAEQS RTVRHLAEYL HLEAELPFIS FEDLLNHLED DATA SEQUENCE LVCTVIDNVM AVHGDKIRKM NPHLKLPTRP FKRMTYADAI KYCNDHGILN DATA SEQUENCE KDKPFEYGED ISEKPERQMT DEIGCPIFMI HFPSKMKAFY MSKVPGHPDL DATA SEQUENCE TESVDLLMPG VGEIVGGSMR IWNYDELMGA YKANGLNPDP YYWYTQQRKY DATA SEQUENCE GSCPHGGYGL GVERLVMWLL GEDHIRKVCL YPRYLERCEP 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.291 177.300 -0.016 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 I N 0.012 120.574 120.570 -0.014 0.000 2.828 13 I HA 0.208 4.377 4.170 -0.002 0.000 0.292 13 I C 0.803 176.908 176.117 -0.021 0.000 1.206 13 I CA -0.618 60.672 61.300 -0.017 0.000 1.420 13 I CB 0.457 38.449 38.000 -0.014 0.000 1.368 13 I HN 0.073 nan 8.210 nan 0.000 0.556 14 V N 5.097 124.994 119.914 -0.028 0.000 3.051 14 V HA 0.279 4.398 4.120 -0.002 0.000 0.306 14 V C 0.531 176.603 176.094 -0.036 0.000 1.083 14 V CA -0.684 61.592 62.300 -0.039 0.000 1.104 14 V CB 0.774 32.565 31.823 -0.054 0.000 1.027 14 V HN 1.045 nan 8.190 nan 0.000 0.483 15 C N 4.674 123.948 119.300 -0.043 0.000 2.281 15 C HA 0.606 5.065 4.460 -0.002 0.000 0.325 15 C C 0.131 175.101 174.990 -0.033 0.000 1.282 15 C CA -1.129 57.873 59.018 -0.028 0.000 1.640 15 C CB -0.584 27.147 27.740 -0.015 0.000 2.288 15 C HN 1.007 nan 8.230 nan 0.000 0.507 16 N N 4.715 123.408 118.700 -0.010 0.000 2.452 16 N HA 0.441 5.180 4.740 -0.002 0.000 0.266 16 N C -0.347 175.197 175.510 0.056 0.000 1.175 16 N CA 0.013 53.071 53.050 0.014 0.000 0.945 16 N CB 1.096 39.597 38.487 0.023 0.000 1.063 16 N HN 1.027 nan 8.380 nan 0.000 0.472 17 I N -2.026 118.616 120.570 0.119 0.000 3.458 17 I HA 0.617 4.786 4.170 -0.002 0.000 0.316 17 I C -0.797 175.508 176.117 0.313 0.000 1.202 17 I CA -1.419 59.989 61.300 0.179 0.000 0.929 17 I CB 2.343 40.439 38.000 0.160 0.000 1.340 17 I HN 0.514 nan 8.210 nan 0.000 0.481 18 R N 0.012 120.650 120.500 0.229 0.000 2.893 18 R HA 0.492 4.831 4.340 -0.002 0.000 0.245 18 R C -0.673 175.647 176.300 0.033 0.000 1.192 18 R CA -0.525 55.633 56.100 0.097 0.000 1.077 18 R CB 0.974 31.292 30.300 0.031 0.000 1.253 18 R HN 0.533 nan 8.270 nan 0.000 0.505 19 D N 0.214 120.489 120.400 -0.207 0.000 2.269 19 D HA 0.010 4.649 4.640 -0.002 0.000 0.208 19 D C 1.515 177.799 176.300 -0.026 0.000 0.963 19 D CA 1.479 55.355 54.000 -0.207 0.000 0.864 19 D CB 0.002 40.626 40.800 -0.293 0.000 0.936 19 D HN 0.617 nan 8.370 nan 0.000 0.505 20 A N 0.681 123.495 122.820 -0.010 0.000 1.903 20 A HA 0.213 4.532 4.320 -0.002 0.000 0.213 20 A C 2.207 179.816 177.584 0.041 0.000 1.185 20 A CA 1.441 53.487 52.037 0.015 0.000 0.628 20 A CB -0.439 18.562 19.000 0.003 0.000 0.830 20 A HN 0.206 nan 8.150 nan 0.000 0.446 21 A N -0.244 122.609 122.820 0.056 0.000 1.975 21 A HA 0.369 4.688 4.320 -0.002 0.000 0.215 21 A C 1.645 179.280 177.584 0.085 0.000 1.170 21 A CA 0.943 53.017 52.037 0.062 0.000 0.656 21 A CB -0.922 18.114 19.000 0.060 0.000 0.821 21 A HN 0.772 nan 8.150 nan 0.000 0.449 22 G N 0.373 109.254 108.800 0.135 0.000 2.508 22 G HA2 0.471 4.430 3.960 -0.002 0.000 0.301 22 G HA3 0.471 4.430 3.960 -0.002 0.000 0.301 22 G C -0.466 174.511 174.900 0.128 0.000 0.965 22 G CA -0.189 45.003 45.100 0.153 0.000 1.339 22 G HN 0.292 nan 8.290 nan 0.000 0.455 23 L N 2.631 123.905 121.223 0.085 0.000 2.457 23 L HA 0.460 4.799 4.340 -0.002 0.000 0.252 23 L C -0.371 176.531 176.870 0.053 0.000 1.132 23 L CA -0.352 54.532 54.840 0.072 0.000 0.938 23 L CB 0.883 42.977 42.059 0.059 0.000 1.246 23 L HN 0.506 nan 8.230 nan 0.000 0.476 24 E N 0.300 120.531 120.200 0.051 0.000 2.421 24 E HA 0.578 4.927 4.350 -0.002 0.000 0.265 24 E C 0.280 176.895 176.600 0.025 0.000 0.990 24 E CA -0.723 55.696 56.400 0.031 0.000 0.874 24 E CB 1.274 30.986 29.700 0.022 0.000 1.646 24 E HN 0.230 nan 8.360 nan 0.000 0.451 25 G N -0.803 108.004 108.800 0.012 0.000 3.863 25 G HA2 0.433 4.392 3.960 -0.002 0.000 0.290 25 G HA3 0.433 4.392 3.960 -0.002 0.000 0.290 25 G C 0.165 175.060 174.900 -0.008 0.000 1.018 25 G CA 0.253 45.355 45.100 0.003 0.000 0.824 25 G HN 0.343 nan 8.290 nan 0.000 0.507 26 K N -1.002 119.390 120.400 -0.012 0.000 2.520 26 K HA 0.937 5.256 4.320 -0.002 0.000 0.256 26 K C 0.187 176.763 176.600 -0.041 0.000 1.033 26 K CA 0.130 56.404 56.287 -0.022 0.000 1.007 26 K CB -0.506 31.982 32.500 -0.019 0.000 1.330 26 K HN 0.995 nan 8.250 nan 0.000 0.507 27 L N -0.193 121.002 121.223 -0.047 0.000 2.334 27 L HA 0.795 5.134 4.340 -0.002 0.000 0.277 27 L C 0.061 176.871 176.870 -0.100 0.000 1.075 27 L CA -0.870 53.929 54.840 -0.067 0.000 0.804 27 L CB 0.680 42.709 42.059 -0.049 0.000 1.174 27 L HN 0.586 nan 8.230 nan 0.000 0.438 28 V N 0.746 120.563 119.914 -0.163 0.000 3.048 28 V HA 0.656 4.775 4.120 -0.002 0.000 0.303 28 V C 0.056 175.959 176.094 -0.319 0.000 1.214 28 V CA -0.619 61.529 62.300 -0.253 0.000 0.984 28 V CB 2.313 33.900 31.823 -0.393 0.000 1.054 28 V HN 0.985 nan 8.190 nan 0.000 0.430 29 T N 4.190 118.588 114.554 -0.259 0.000 2.797 29 T HA 0.708 5.057 4.350 -0.002 0.000 0.279 29 T C -1.014 173.600 174.700 -0.143 0.000 0.991 29 T CA -0.113 61.875 62.100 -0.187 0.000 0.979 29 T CB 0.602 69.434 68.868 -0.060 0.000 0.943 29 T HN 0.275 nan 8.240 nan 0.000 0.444 30 F N 2.269 122.230 119.950 0.018 0.000 2.480 30 F HA 0.521 5.047 4.527 -0.002 0.000 0.329 30 F C 0.664 176.456 175.800 -0.014 0.000 1.091 30 F CA -1.587 56.418 58.000 0.010 0.000 0.972 30 F CB 1.452 40.466 39.000 0.023 0.000 1.150 30 F HN 0.257 nan 8.300 nan 0.000 0.467 31 K N 1.899 122.403 120.400 0.173 0.000 2.367 31 K HA 0.710 5.029 4.320 -0.002 0.000 0.263 31 K C 0.081 176.633 176.600 -0.079 0.000 1.000 31 K CA -0.480 55.810 56.287 0.004 0.000 0.891 31 K CB 1.738 34.219 32.500 -0.032 0.000 1.117 31 K HN 0.876 nan 8.250 nan 0.000 0.443 32 G N 1.983 110.675 108.800 -0.180 0.000 2.871 32 G HA2 0.451 4.410 3.960 -0.002 0.000 0.282 32 G HA3 0.451 4.410 3.960 -0.002 0.000 0.282 32 G C -1.754 172.937 174.900 -0.348 0.000 1.212 32 G CA -0.576 44.429 45.100 -0.158 0.000 0.812 32 G HN 0.386 nan 8.290 nan 0.000 0.547 33 W N 0.049 121.367 121.300 0.030 0.000 2.915 33 W HA 0.574 5.233 4.660 -0.002 0.000 0.337 33 W C -0.151 176.432 176.519 0.106 0.000 1.102 33 W CA -0.876 56.510 57.345 0.069 0.000 1.224 33 W CB 2.345 31.845 29.460 0.066 0.000 1.416 33 W HN 0.721 nan 8.180 nan 0.000 0.503 34 A N 3.358 126.364 122.820 0.309 0.000 2.797 34 A HA 0.023 4.342 4.320 -0.002 0.000 0.296 34 A C 0.618 178.380 177.584 0.295 0.000 1.580 34 A CA -0.008 52.173 52.037 0.240 0.000 1.277 34 A CB -0.683 18.398 19.000 0.135 0.000 1.101 34 A HN 0.626 nan 8.150 nan 0.000 0.562 35 Y N 2.179 122.626 120.300 0.244 0.000 2.097 35 Y HA -0.170 4.379 4.550 -0.002 0.000 0.282 35 Y C 1.064 177.113 175.900 0.250 0.000 1.152 35 Y CA 2.514 60.770 58.100 0.261 0.000 1.136 35 Y CB -0.096 38.583 38.460 0.366 0.000 0.975 35 Y HN 0.694 nan 8.280 nan 0.000 0.498 36 H N -0.506 118.560 119.070 -0.007 0.000 2.851 36 H HA 0.509 5.064 4.556 -0.002 0.000 0.372 36 H C -1.575 173.767 175.328 0.024 0.000 1.158 36 H CA -0.848 55.123 56.048 -0.129 0.000 1.159 36 H CB 1.546 31.193 29.762 -0.192 0.000 1.757 36 H HN 0.120 nan 8.280 nan 0.000 0.546 37 I N 2.473 122.686 120.570 -0.595 0.000 2.569 37 I HA 0.454 4.623 4.170 -0.002 0.000 0.290 37 I C -0.208 175.667 176.117 -0.402 0.000 1.088 37 I CA -0.619 60.498 61.300 -0.305 0.000 1.047 37 I CB 1.876 39.773 38.000 -0.172 0.000 1.237 37 I HN 0.710 nan 8.210 nan 0.000 0.421 38 R N 4.704 125.174 120.500 -0.049 0.000 2.500 38 R HA 0.504 4.843 4.340 -0.002 0.000 0.299 38 R C -0.361 176.038 176.300 0.166 0.000 1.038 38 R CA -0.733 55.411 56.100 0.073 0.000 0.903 38 R CB 0.965 31.395 30.300 0.217 0.000 1.177 38 R HN 0.775 nan 8.270 nan 0.000 0.455 39 K N 1.070 121.514 120.400 0.073 0.000 2.098 39 K HA 0.290 4.608 4.320 -0.002 0.000 0.203 39 K C 1.764 178.417 176.600 0.088 0.000 1.051 39 K CA 1.204 57.516 56.287 0.041 0.000 0.957 39 K CB 0.087 32.584 32.500 -0.006 0.000 0.738 39 K HN 1.017 nan 8.250 nan 0.000 0.447 40 A N 1.464 124.347 122.820 0.104 0.000 4.599 40 A HA -0.304 4.015 4.320 -0.002 0.000 0.336 40 A C 0.253 177.884 177.584 0.078 0.000 1.823 40 A CA 1.622 53.728 52.037 0.116 0.000 0.766 40 A CB -1.421 17.705 19.000 0.210 0.000 1.419 40 A HN 0.353 nan 8.150 nan 0.000 0.464 41 R N 0.491 121.040 120.500 0.081 0.000 2.582 41 R HA 0.350 4.688 4.340 -0.002 0.000 0.271 41 R C 1.171 177.486 176.300 0.025 0.000 1.078 41 R CA 0.216 56.348 56.100 0.055 0.000 1.127 41 R CB 0.430 30.771 30.300 0.069 0.000 1.038 41 R HN 0.685 nan 8.270 nan 0.000 0.500 42 K N 0.595 121.006 120.400 0.019 0.000 2.026 42 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 42 K C 1.757 178.348 176.600 -0.016 0.000 1.048 42 K CA 1.993 58.281 56.287 0.002 0.000 0.929 42 K CB -0.165 32.337 32.500 0.003 0.000 0.713 42 K HN 0.523 nan 8.250 nan 0.000 0.439 43 T N -1.085 113.459 114.554 -0.017 0.000 3.129 43 T HA 0.290 4.639 4.350 -0.002 0.000 0.251 43 T C -0.340 174.328 174.700 -0.053 0.000 1.117 43 T CA 0.510 62.570 62.100 -0.067 0.000 1.034 43 T CB -0.310 68.493 68.868 -0.109 0.000 0.968 43 T HN 0.173 nan 8.240 nan 0.000 0.526 44 L N 1.414 122.636 121.223 -0.003 0.000 2.470 44 L HA 0.835 5.174 4.340 -0.002 0.000 0.268 44 L C -0.808 175.925 176.870 -0.229 0.000 0.964 44 L CA -1.165 53.657 54.840 -0.030 0.000 0.839 44 L CB 1.318 43.434 42.059 0.095 0.000 1.276 44 L HN 0.212 nan 8.230 nan 0.000 0.403 45 I N 1.116 121.470 120.570 -0.360 0.000 2.957 45 I HA 0.826 4.995 4.170 -0.002 0.000 0.310 45 I C -1.155 174.602 176.117 -0.601 0.000 1.063 45 I CA -0.882 60.196 61.300 -0.370 0.000 1.033 45 I CB 2.324 40.170 38.000 -0.257 0.000 1.230 45 I HN 0.615 nan 8.210 nan 0.000 0.447 46 F N 2.756 122.693 119.950 -0.022 0.000 2.507 46 F HA 0.523 5.049 4.527 -0.002 0.000 0.328 46 F C -0.377 175.430 175.800 0.012 0.000 1.136 46 F CA -0.793 57.217 58.000 0.016 0.000 0.930 46 F CB 1.910 40.949 39.000 0.064 0.000 1.166 46 F HN -0.089 nan 8.300 nan 0.000 0.436 47 V N 3.262 123.283 119.914 0.178 0.000 2.407 47 V HA 0.348 4.467 4.120 -0.002 0.000 0.291 47 V C -0.500 175.725 176.094 0.218 0.000 1.018 47 V CA -0.901 61.476 62.300 0.129 0.000 0.842 47 V CB 1.612 33.440 31.823 0.008 0.000 0.996 47 V HN 0.508 nan 8.190 nan 0.000 0.426 48 E N 4.447 124.817 120.200 0.282 0.000 1.996 48 E HA 0.282 4.631 4.350 -0.002 0.000 0.280 48 E C -0.554 176.262 176.600 0.360 0.000 1.092 48 E CA -0.522 56.090 56.400 0.352 0.000 0.862 48 E CB 1.735 31.710 29.700 0.458 0.000 1.066 48 E HN 0.435 nan 8.360 nan 0.000 0.396 49 L N 2.972 124.354 121.223 0.265 0.000 2.326 49 L HA 0.277 4.615 4.340 -0.002 0.000 0.278 49 L C 0.094 177.006 176.870 0.071 0.000 1.092 49 L CA -0.024 54.925 54.840 0.183 0.000 0.810 49 L CB 0.722 42.856 42.059 0.126 0.000 1.153 49 L HN 0.345 nan 8.230 nan 0.000 0.439 50 R N 3.394 123.909 120.500 0.026 0.000 2.439 50 R HA 0.342 4.681 4.340 -0.002 0.000 0.310 50 R C -0.955 175.317 176.300 -0.046 0.000 0.955 50 R CA -0.402 55.515 56.100 -0.305 0.000 0.853 50 R CB 0.873 30.964 30.300 -0.350 0.000 1.171 50 R HN 0.788 nan 8.270 nan 0.000 0.449 51 D N 3.391 123.694 120.400 -0.162 0.000 2.571 51 D HA 0.161 4.800 4.640 -0.002 0.000 0.239 51 D C 0.947 177.245 176.300 -0.004 0.000 1.267 51 D CA 0.307 54.317 54.000 0.017 0.000 0.823 51 D CB 0.812 41.559 40.800 -0.089 0.000 1.056 51 D HN 0.823 nan 8.370 nan 0.000 0.494 52 G N 0.532 109.267 108.800 -0.108 0.000 2.458 52 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.237 52 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.237 52 G C 1.438 176.274 174.900 -0.107 0.000 1.113 52 G CA 0.565 45.605 45.100 -0.100 0.000 0.655 52 G HN 0.384 nan 8.290 nan 0.000 0.513 53 S N 0.381 116.018 115.700 -0.105 0.000 2.377 53 S HA 0.454 4.923 4.470 -0.002 0.000 0.223 53 S C 1.316 175.860 174.600 -0.095 0.000 1.030 53 S CA 1.914 60.065 58.200 -0.083 0.000 0.970 53 S CB 0.072 63.230 63.200 -0.069 0.000 0.830 53 S HN 1.848 nan 8.310 nan 0.000 0.473 54 G N -1.202 107.495 108.800 -0.172 0.000 2.578 54 G HA2 0.594 4.553 3.960 -0.002 0.000 0.302 54 G HA3 0.594 4.553 3.960 -0.002 0.000 0.302 54 G C -2.070 172.661 174.900 -0.281 0.000 1.243 54 G CA -0.757 44.278 45.100 -0.109 0.000 0.843 54 G HN 0.206 nan 8.290 nan 0.000 0.486 55 Y N -1.458 118.786 120.300 -0.093 0.000 2.545 55 Y HA 0.662 5.210 4.550 -0.002 0.000 0.348 55 Y C -0.045 175.833 175.900 -0.038 0.000 1.002 55 Y CA -0.726 57.331 58.100 -0.071 0.000 1.039 55 Y CB 2.642 41.067 38.460 -0.059 0.000 1.271 55 Y HN 0.678 nan 8.280 nan 0.000 0.467 56 C N 2.495 121.890 119.300 0.158 0.000 2.811 56 C HA 0.372 4.831 4.460 -0.002 0.000 0.352 56 C C -1.163 173.978 174.990 0.251 0.000 1.098 56 C CA -0.538 58.594 59.018 0.190 0.000 1.295 56 C CB 1.219 29.042 27.740 0.139 0.000 1.758 56 C HN 0.948 nan 8.230 nan 0.000 0.488 57 Q N 3.372 123.350 119.800 0.296 0.000 2.288 57 Q HA 0.541 4.880 4.340 -0.002 0.000 0.258 57 Q C -0.914 175.238 176.000 0.253 0.000 0.957 57 Q CA 0.025 56.004 55.803 0.294 0.000 0.919 57 Q CB 0.569 29.513 28.738 0.343 0.000 1.185 57 Q HN 0.886 nan 8.270 nan 0.000 0.408 58 C N 4.803 124.237 119.300 0.222 0.000 2.319 58 C HA 0.527 4.985 4.460 -0.002 0.000 0.323 58 C C -0.092 174.957 174.990 0.100 0.000 1.277 58 C CA -1.171 57.939 59.018 0.154 0.000 1.517 58 C CB 0.086 27.910 27.740 0.140 0.000 2.206 58 C HN 0.684 nan 8.230 nan 0.000 0.486 59 V N 2.822 122.771 119.914 0.057 0.000 2.439 59 V HA 0.715 4.834 4.120 -0.002 0.000 0.282 59 V C -0.438 175.600 176.094 -0.093 0.000 1.039 59 V CA -0.196 62.069 62.300 -0.059 0.000 0.913 59 V CB 1.031 32.827 31.823 -0.045 0.000 0.983 59 V HN 0.762 nan 8.190 nan 0.000 0.460 60 I N 6.013 126.475 120.570 -0.179 0.000 2.433 60 I HA 0.637 4.806 4.170 -0.002 0.000 0.292 60 I C -0.791 175.310 176.117 -0.027 0.000 1.001 60 I CA -0.358 60.869 61.300 -0.122 0.000 1.119 60 I CB 1.811 39.628 38.000 -0.304 0.000 1.289 60 I HN 0.788 nan 8.210 nan 0.000 0.438 61 F N 4.646 124.532 119.950 -0.107 0.000 2.601 61 F HA 0.825 5.351 4.527 -0.002 0.000 0.309 61 F C -0.059 175.724 175.800 -0.028 0.000 1.089 61 F CA -0.177 57.769 58.000 -0.089 0.000 0.940 61 F CB 2.159 41.105 39.000 -0.090 0.000 1.273 61 F HN 0.666 nan 8.300 nan 0.000 0.450 62 G N 2.289 110.428 108.800 -1.103 0.000 2.617 62 G HA2 0.336 4.295 3.960 -0.002 0.000 0.686 62 G HA3 0.336 4.295 3.960 -0.002 0.000 0.686 62 G C -0.043 174.629 174.900 -0.381 0.000 1.214 62 G CA -0.102 44.469 45.100 -0.880 0.000 0.796 62 G HN 1.348 nan 8.290 nan 0.000 0.654 63 K N -0.515 119.715 120.400 -0.284 0.000 2.147 63 K HA 0.295 4.613 4.320 -0.002 0.000 0.205 63 K C 2.688 179.235 176.600 -0.088 0.000 1.049 63 K CA 2.772 58.972 56.287 -0.145 0.000 0.936 63 K CB -1.296 31.137 32.500 -0.111 0.000 0.722 63 K HN 1.964 nan 8.250 nan 0.000 0.446 64 E N 1.031 121.176 120.200 -0.092 0.000 2.015 64 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 64 E C 2.116 178.713 176.600 -0.005 0.000 0.991 64 E CA 1.315 57.686 56.400 -0.048 0.000 0.802 64 E CB -0.614 29.058 29.700 -0.047 0.000 0.759 64 E HN 0.523 nan 8.360 nan 0.000 0.447 65 L N -0.255 120.984 121.223 0.026 0.000 2.362 65 L HA -0.002 4.337 4.340 -0.002 0.000 0.219 65 L C 0.905 177.960 176.870 0.309 0.000 1.134 65 L CA 0.277 55.225 54.840 0.181 0.000 0.807 65 L CB 0.114 42.298 42.059 0.207 0.000 0.927 65 L HN 0.408 nan 8.230 nan 0.000 0.447 66 C N 1.026 120.402 119.300 0.127 0.000 2.641 66 C HA 0.338 4.797 4.460 -0.002 0.000 0.294 66 C C 1.063 176.104 174.990 0.085 0.000 1.496 66 C CA -1.030 58.063 59.018 0.126 0.000 1.672 66 C CB -1.319 26.426 27.740 0.007 0.000 2.763 66 C HN 0.437 nan 8.230 nan 0.000 0.545 67 E N 1.814 122.069 120.200 0.093 0.000 2.328 67 E HA 0.189 4.537 4.350 -0.002 0.000 0.265 67 E C -1.623 175.017 176.600 0.067 0.000 1.057 67 E CA -0.906 55.520 56.400 0.043 0.000 0.916 67 E CB -0.086 29.617 29.700 0.004 0.000 0.993 67 E HN 0.482 nan 8.360 nan 0.000 0.446 68 P HA -0.134 nan 4.420 nan 0.000 0.219 68 P C 1.512 178.843 177.300 0.052 0.000 1.146 68 P CA 1.835 64.964 63.100 0.048 0.000 0.808 68 P CB 0.274 31.989 31.700 0.025 0.000 0.779 69 E N 0.628 120.848 120.200 0.034 0.000 2.077 69 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 69 E C 2.188 178.811 176.600 0.038 0.000 0.989 69 E CA 2.331 58.746 56.400 0.025 0.000 0.800 69 E CB -1.730 27.973 29.700 0.004 0.000 0.746 69 E HN 0.411 nan 8.360 nan 0.000 0.452 70 K N 0.233 120.658 120.400 0.042 0.000 2.243 70 K HA 0.331 4.650 4.320 -0.002 0.000 0.201 70 K C 2.437 179.179 176.600 0.236 0.000 1.051 70 K CA 0.944 57.259 56.287 0.046 0.000 0.970 70 K CB -0.615 31.818 32.500 -0.112 0.000 0.755 70 K HN 0.324 nan 8.250 nan 0.000 0.465 71 V N 1.324 121.401 119.914 0.272 0.000 2.453 71 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 71 V C 3.148 179.333 176.094 0.152 0.000 1.048 71 V CA 2.179 64.649 62.300 0.284 0.000 1.049 71 V CB -0.455 31.470 31.823 0.169 0.000 0.672 71 V HN 0.713 nan 8.190 nan 0.000 0.457 72 K N 0.336 120.799 120.400 0.105 0.000 2.152 72 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 72 K C 2.158 178.805 176.600 0.077 0.000 1.048 72 K CA 2.080 58.408 56.287 0.069 0.000 0.933 72 K CB -1.595 30.934 32.500 0.049 0.000 0.721 72 K HN 0.615 nan 8.250 nan 0.000 0.447 73 L N -0.542 120.743 121.223 0.103 0.000 2.313 73 L HA 0.507 4.846 4.340 -0.002 0.000 0.214 73 L C 1.834 178.783 176.870 0.133 0.000 1.119 73 L CA 1.013 55.914 54.840 0.101 0.000 0.809 73 L CB -1.034 41.078 42.059 0.087 0.000 0.933 73 L HN 0.531 nan 8.230 nan 0.000 0.449 74 L N 2.675 124.007 121.223 0.182 0.000 2.505 74 L HA 0.406 4.745 4.340 -0.002 0.000 0.279 74 L C 0.834 177.740 176.870 0.060 0.000 1.211 74 L CA 0.340 55.267 54.840 0.145 0.000 1.059 74 L CB -0.548 41.554 42.059 0.073 0.000 1.340 74 L HN 0.553 nan 8.230 nan 0.000 0.447 75 T N 1.680 116.274 114.554 0.066 0.000 2.910 75 T HA 0.450 4.799 4.350 -0.002 0.000 0.279 75 T C 0.374 175.100 174.700 0.044 0.000 0.989 75 T CA -0.964 61.162 62.100 0.043 0.000 0.968 75 T CB 0.905 69.804 68.868 0.052 0.000 1.135 75 T HN 0.538 nan 8.240 nan 0.000 0.562 76 R N 0.446 120.963 120.500 0.028 0.000 2.694 76 R HA 0.065 4.404 4.340 -0.002 0.000 0.268 76 R C 0.004 176.368 176.300 0.105 0.000 1.061 76 R CA 0.070 56.193 56.100 0.038 0.000 1.133 76 R CB 0.011 30.309 30.300 -0.004 0.000 1.020 76 R HN 0.810 nan 8.270 nan 0.000 0.475 77 E N -0.388 119.911 120.200 0.165 0.000 2.722 77 E HA -0.231 4.118 4.350 -0.002 0.000 0.265 77 E C -0.186 176.629 176.600 0.359 0.000 1.081 77 E CA 1.195 57.756 56.400 0.269 0.000 0.781 77 E CB -2.121 27.689 29.700 0.183 0.000 1.372 77 E HN 0.685 nan 8.360 nan 0.000 0.423 78 C N -1.229 118.225 119.300 0.257 0.000 2.382 78 C HA 0.702 5.160 4.460 -0.002 0.000 0.363 78 C C 1.120 176.147 174.990 0.062 0.000 1.213 78 C CA -0.798 58.332 59.018 0.187 0.000 2.363 78 C CB 1.440 29.251 27.740 0.119 0.000 2.397 78 C HN 0.223 nan 8.230 nan 0.000 0.573 79 S N 2.036 117.672 115.700 -0.105 0.000 2.523 79 S HA 0.610 5.079 4.470 -0.002 0.000 0.275 79 S C -0.350 174.116 174.600 -0.224 0.000 1.281 79 S CA -0.315 57.608 58.200 -0.461 0.000 1.050 79 S CB 0.189 63.122 63.200 -0.445 0.000 0.937 79 S HN 0.657 nan 8.310 nan 0.000 0.492 80 L N 2.176 123.259 121.223 -0.233 0.000 2.341 80 L HA 0.548 4.887 4.340 -0.002 0.000 0.267 80 L C 0.089 176.934 176.870 -0.042 0.000 1.009 80 L CA -0.495 54.321 54.840 -0.040 0.000 0.819 80 L CB 1.937 44.027 42.059 0.052 0.000 1.323 80 L HN 0.599 nan 8.230 nan 0.000 0.425 81 E N 2.820 123.041 120.200 0.035 0.000 2.346 81 E HA 0.382 4.731 4.350 -0.002 0.000 0.239 81 E C -1.379 175.286 176.600 0.109 0.000 0.943 81 E CA -0.331 56.096 56.400 0.044 0.000 0.751 81 E CB 1.258 30.963 29.700 0.008 0.000 1.241 81 E HN 0.457 nan 8.360 nan 0.000 0.423 82 I N 3.120 123.774 120.570 0.140 0.000 2.392 82 I HA 0.316 4.485 4.170 -0.002 0.000 0.295 82 I C -0.719 175.443 176.117 0.074 0.000 0.985 82 I CA -0.110 61.290 61.300 0.167 0.000 1.221 82 I CB 1.685 39.799 38.000 0.191 0.000 1.366 82 I HN 0.385 nan 8.210 nan 0.000 0.467 83 T N 4.854 119.441 114.554 0.055 0.000 2.916 83 T HA 0.776 5.125 4.350 -0.002 0.000 0.298 83 T C -0.394 174.294 174.700 -0.020 0.000 1.031 83 T CA -0.660 61.420 62.100 -0.033 0.000 0.993 83 T CB 1.806 70.658 68.868 -0.027 0.000 1.045 83 T HN 0.894 nan 8.240 nan 0.000 0.454 84 G N 1.332 110.086 108.800 -0.078 0.000 2.451 84 G HA2 0.543 4.501 3.960 -0.002 0.000 0.292 84 G HA3 0.543 4.501 3.960 -0.002 0.000 0.292 84 G C -1.793 173.062 174.900 -0.075 0.000 1.427 84 G CA -1.022 44.051 45.100 -0.046 0.000 0.792 84 G HN 0.692 nan 8.290 nan 0.000 0.498 85 R N -0.025 120.449 120.500 -0.043 0.000 2.308 85 R HA 0.527 4.866 4.340 -0.002 0.000 0.305 85 R C -0.291 175.983 176.300 -0.043 0.000 1.053 85 R CA -0.513 55.561 56.100 -0.044 0.000 0.957 85 R CB 0.443 30.727 30.300 -0.027 0.000 1.022 85 R HN 0.367 nan 8.270 nan 0.000 0.461 86 L N 5.123 126.321 121.223 -0.042 0.000 2.261 86 L HA 0.303 4.642 4.340 -0.002 0.000 0.289 86 L C -0.401 176.455 176.870 -0.024 0.000 1.059 86 L CA -0.256 54.571 54.840 -0.022 0.000 0.816 86 L CB 1.015 43.078 42.059 0.006 0.000 1.191 86 L HN 0.723 nan 8.230 nan 0.000 0.431 87 N N 1.628 120.296 118.700 -0.054 0.000 2.384 87 N HA 0.684 5.422 4.740 -0.002 0.000 0.301 87 N C -0.432 175.025 175.510 -0.089 0.000 1.133 87 N CA -0.729 52.284 53.050 -0.060 0.000 0.853 87 N CB 1.747 40.191 38.487 -0.072 0.000 1.241 87 N HN 0.614 nan 8.380 nan 0.000 0.502 88 A N 0.886 123.687 122.820 -0.032 0.000 2.351 88 A HA 0.281 4.600 4.320 -0.002 0.000 0.257 88 A C -0.954 176.630 177.584 0.000 0.000 1.087 88 A CA -0.161 51.892 52.037 0.027 0.000 0.798 88 A CB -0.130 18.911 19.000 0.069 0.000 1.033 88 A HN 0.643 nan 8.150 nan 0.000 0.488 89 Y N 0.245 120.576 120.300 0.052 0.000 2.359 89 Y HA 0.412 4.961 4.550 -0.002 0.000 0.330 89 Y C 0.816 176.756 175.900 0.068 0.000 1.143 89 Y CA 0.894 59.035 58.100 0.069 0.000 1.318 89 Y CB 0.937 39.451 38.460 0.089 0.000 1.234 89 Y HN 0.803 nan 8.280 nan 0.000 0.522 90 A N 2.290 125.231 122.820 0.201 0.000 2.449 90 A HA 0.758 5.077 4.320 -0.002 0.000 0.302 90 A C 0.427 178.090 177.584 0.132 0.000 1.048 90 A CA -0.083 52.036 52.037 0.136 0.000 0.708 90 A CB 0.964 20.007 19.000 0.072 0.000 1.274 90 A HN 1.216 nan 8.150 nan 0.000 0.410 91 G N 0.603 109.477 108.800 0.123 0.000 2.536 91 G HA2 0.038 3.996 3.960 -0.002 0.000 0.277 91 G HA3 0.038 3.996 3.960 -0.002 0.000 0.277 91 G C 1.191 176.145 174.900 0.090 0.000 1.155 91 G CA 1.672 46.825 45.100 0.090 0.000 0.960 91 G HN 1.944 nan 8.290 nan 0.000 0.544 92 K N 1.116 121.507 120.400 -0.015 0.000 2.211 92 K HA 0.272 4.591 4.320 -0.002 0.000 0.201 92 K C 1.227 177.615 176.600 -0.353 0.000 1.052 92 K CA 1.502 57.689 56.287 -0.167 0.000 0.973 92 K CB -0.507 31.929 32.500 -0.108 0.000 0.766 92 K HN 1.425 nan 8.250 nan 0.000 0.466 93 N N 1.876 120.499 118.700 -0.129 0.000 2.430 93 N HA 0.045 4.784 4.740 -0.002 0.000 0.265 93 N C -1.200 174.402 175.510 0.154 0.000 1.100 93 N CA -0.225 52.789 53.050 -0.059 0.000 0.961 93 N CB 0.475 38.993 38.487 0.053 0.000 1.075 93 N HN 0.335 nan 8.380 nan 0.000 0.478 94 H N 0.932 120.026 119.070 0.041 0.000 2.676 94 H HA 0.587 5.142 4.556 -0.002 0.000 0.352 94 H C -2.040 173.103 175.328 -0.307 0.000 1.193 94 H CA -1.964 54.016 56.048 -0.112 0.000 1.243 94 H CB 0.802 30.484 29.762 -0.133 0.000 1.751 94 H HN 0.494 nan 8.280 nan 0.000 0.567 95 P HA 0.132 nan 4.420 nan 0.000 0.275 95 P C -2.425 174.749 177.300 -0.209 0.000 1.228 95 P CA -1.242 61.477 63.100 -0.635 0.000 0.786 95 P CB -0.331 30.874 31.700 -0.824 0.000 0.927 96 P HA 0.073 nan 4.420 nan 0.000 0.267 96 P C 0.126 177.363 177.300 -0.105 0.000 1.200 96 P CA 0.348 63.401 63.100 -0.079 0.000 0.772 96 P CB -0.104 31.570 31.700 -0.044 0.000 0.855 97 E N 3.582 123.724 120.200 -0.097 0.000 1.896 97 E HA 0.237 4.586 4.350 -0.002 0.000 0.276 97 E C 0.108 176.634 176.600 -0.124 0.000 1.171 97 E CA 0.092 56.431 56.400 -0.101 0.000 1.118 97 E CB -1.167 28.485 29.700 -0.080 0.000 1.077 97 E HN 0.409 nan 8.360 nan 0.000 0.452 98 I N 0.097 120.571 120.570 -0.159 0.000 2.828 98 I HA 0.643 4.812 4.170 -0.002 0.000 0.302 98 I C 0.478 176.456 176.117 -0.232 0.000 1.101 98 I CA -1.477 59.671 61.300 -0.253 0.000 1.031 98 I CB 2.302 40.067 38.000 -0.392 0.000 1.231 98 I HN 0.455 nan 8.210 nan 0.000 0.427 99 A N 2.438 125.100 122.820 -0.264 0.000 2.407 99 A HA 0.298 4.617 4.320 -0.002 0.000 0.248 99 A C 0.317 177.853 177.584 -0.079 0.000 1.082 99 A CA 0.031 51.977 52.037 -0.153 0.000 0.785 99 A CB 0.022 18.943 19.000 -0.132 0.000 1.020 99 A HN 0.927 nan 8.150 nan 0.000 0.489 100 D N -0.739 119.662 120.400 0.001 0.000 2.983 100 D HA -0.176 4.463 4.640 -0.002 0.000 0.225 100 D C 0.118 176.478 176.300 0.100 0.000 1.174 100 D CA 1.317 55.359 54.000 0.070 0.000 0.831 100 D CB -1.381 39.496 40.800 0.128 0.000 1.104 100 D HN 0.657 nan 8.370 nan 0.000 0.421 101 I N 0.617 121.209 120.570 0.037 0.000 2.692 101 I HA -0.003 4.166 4.170 -0.002 0.000 0.284 101 I C 0.399 176.553 176.117 0.063 0.000 1.159 101 I CA -0.477 60.859 61.300 0.060 0.000 1.423 101 I CB 0.519 38.508 38.000 -0.018 0.000 1.380 101 I HN -0.111 nan 8.210 nan 0.000 0.580 102 L N 7.587 128.876 121.223 0.110 0.000 2.319 102 L HA 0.211 4.550 4.340 -0.002 0.000 0.280 102 L C 0.367 177.344 176.870 0.178 0.000 1.099 102 L CA 0.181 55.099 54.840 0.130 0.000 0.828 102 L CB 0.470 42.623 42.059 0.157 0.000 1.150 102 L HN 0.525 nan 8.230 nan 0.000 0.442 103 N N 4.685 123.472 118.700 0.145 0.000 2.482 103 N HA 0.234 4.973 4.740 -0.002 0.000 0.220 103 N C -1.124 174.614 175.510 0.380 0.000 1.255 103 N CA 0.358 53.518 53.050 0.184 0.000 0.850 103 N CB -0.392 38.143 38.487 0.079 0.000 1.127 103 N HN 0.471 nan 8.380 nan 0.000 0.475 104 L N -0.393 121.081 121.223 0.418 0.000 2.436 104 L HA 0.381 4.720 4.340 -0.002 0.000 0.268 104 L C -0.113 176.845 176.870 0.146 0.000 0.974 104 L CA -0.741 54.246 54.840 0.245 0.000 0.826 104 L CB 2.748 44.897 42.059 0.151 0.000 1.291 104 L HN 0.047 nan 8.230 nan 0.000 0.406 105 E N 3.134 123.152 120.200 -0.304 0.000 2.231 105 E HA 0.415 4.763 4.350 -0.002 0.000 0.277 105 E C -1.061 175.484 176.600 -0.092 0.000 0.999 105 E CA -0.720 55.482 56.400 -0.331 0.000 0.827 105 E CB 1.788 31.015 29.700 -0.789 0.000 1.101 105 E HN 0.504 nan 8.360 nan 0.000 0.393 106 M N 3.401 123.016 119.600 0.024 0.000 2.129 106 M HA 0.259 4.738 4.480 -0.002 0.000 0.348 106 M C -0.770 175.538 176.300 0.013 0.000 1.116 106 M CA -0.215 55.105 55.300 0.033 0.000 1.022 106 M CB 1.115 33.774 32.600 0.099 0.000 1.599 106 M HN 0.565 nan 8.290 nan 0.000 0.449 107 Q N 4.519 124.313 119.800 -0.009 0.000 2.377 107 Q HA 0.499 4.837 4.340 -0.002 0.000 0.249 107 Q C -0.845 175.167 176.000 0.020 0.000 1.005 107 Q CA -0.599 55.205 55.803 0.002 0.000 0.912 107 Q CB 0.214 28.948 28.738 -0.008 0.000 1.223 107 Q HN 0.758 nan 8.270 nan 0.000 0.459 108 V N 2.985 122.921 119.914 0.036 0.000 2.655 108 V HA 0.167 4.285 4.120 -0.002 0.000 0.300 108 V C 1.759 177.903 176.094 0.085 0.000 1.044 108 V CA 0.906 63.243 62.300 0.063 0.000 1.095 108 V CB 1.066 32.939 31.823 0.083 0.000 0.952 108 V HN 1.080 nan 8.190 nan 0.000 0.485 109 T N 0.796 115.395 114.554 0.075 0.000 3.033 109 T HA 0.178 4.527 4.350 -0.002 0.000 0.248 109 T C 0.341 175.094 174.700 0.089 0.000 1.040 109 T CA 0.429 62.569 62.100 0.067 0.000 1.133 109 T CB 0.137 69.022 68.868 0.029 0.000 0.895 109 T HN 0.834 nan 8.240 nan 0.000 0.465 110 E N 0.032 120.296 120.200 0.107 0.000 2.372 110 E HA 0.518 4.867 4.350 -0.002 0.000 0.279 110 E C -1.493 175.224 176.600 0.195 0.000 0.946 110 E CA -1.410 55.051 56.400 0.102 0.000 0.769 110 E CB 1.426 31.123 29.700 -0.005 0.000 1.230 110 E HN 0.549 nan 8.360 nan 0.000 0.442 111 W N 1.603 122.892 121.300 -0.017 0.000 3.107 111 W HA 0.740 5.399 4.660 -0.002 0.000 0.331 111 W C -1.776 174.732 176.519 -0.018 0.000 1.204 111 W CA -1.086 56.251 57.345 -0.012 0.000 1.184 111 W CB 1.394 30.853 29.460 -0.001 0.000 1.421 111 W HN 0.720 nan 8.180 nan 0.000 0.544 112 K N 2.332 122.756 120.400 0.039 0.000 2.619 112 K HA 0.380 4.699 4.320 -0.002 0.000 0.251 112 K C -1.773 174.838 176.600 0.018 0.000 0.987 112 K CA -0.505 55.700 56.287 -0.137 0.000 0.844 112 K CB 2.510 34.945 32.500 -0.108 0.000 1.237 112 K HN 0.388 nan 8.250 nan 0.000 0.447 113 V N 6.362 126.279 119.914 0.005 0.000 2.637 113 V HA 0.102 4.221 4.120 -0.002 0.000 0.296 113 V C 1.258 177.351 176.094 -0.002 0.000 1.046 113 V CA 0.250 62.589 62.300 0.065 0.000 1.066 113 V CB 0.963 32.844 31.823 0.096 0.000 0.968 113 V HN 0.755 nan 8.190 nan 0.000 0.483 114 I N 2.949 123.510 120.570 -0.015 0.000 2.962 114 I HA 0.325 4.494 4.170 -0.002 0.000 0.246 114 I C 1.316 177.424 176.117 -0.015 0.000 1.091 114 I CA 0.702 61.981 61.300 -0.035 0.000 1.469 114 I CB -0.060 37.895 38.000 -0.075 0.000 1.324 114 I HN 0.697 nan 8.210 nan 0.000 0.461 115 G N 1.478 110.271 108.800 -0.012 0.000 2.502 115 G HA2 0.567 4.526 3.960 -0.002 0.000 0.311 115 G HA3 0.567 4.526 3.960 -0.002 0.000 0.311 115 G C -0.378 174.558 174.900 0.059 0.000 1.270 115 G CA -0.164 44.955 45.100 0.032 0.000 0.948 115 G HN 0.250 nan 8.290 nan 0.000 0.487 116 E N 0.455 120.691 120.200 0.062 0.000 2.410 116 E HA 0.568 4.917 4.350 -0.002 0.000 0.255 116 E C 0.377 177.033 176.600 0.093 0.000 1.194 116 E CA 0.016 56.460 56.400 0.073 0.000 0.955 116 E CB 1.122 30.856 29.700 0.057 0.000 0.988 116 E HN 1.216 nan 8.360 nan 0.000 0.461 117 S N 1.853 117.609 115.700 0.092 0.000 2.423 117 S HA 0.484 4.953 4.470 -0.002 0.000 0.213 117 S C -2.871 171.775 174.600 0.077 0.000 1.131 117 S CA -1.137 57.123 58.200 0.101 0.000 1.155 117 S CB 0.600 63.879 63.200 0.132 0.000 1.202 117 S HN 0.423 nan 8.310 nan 0.000 0.441 118 P HA 0.114 nan 4.420 nan 0.000 0.267 118 P C 1.091 178.418 177.300 0.045 0.000 1.201 118 P CA -0.212 62.919 63.100 0.051 0.000 0.775 118 P CB 0.430 32.158 31.700 0.047 0.000 0.854 119 I N 1.659 122.250 120.570 0.035 0.000 2.614 119 I HA -0.212 3.957 4.170 -0.002 0.000 0.258 119 I C 1.071 177.204 176.117 0.027 0.000 1.189 119 I CA 1.371 62.687 61.300 0.028 0.000 1.462 119 I CB -0.126 37.887 38.000 0.021 0.000 1.092 119 I HN 0.356 nan 8.210 nan 0.000 0.442 120 D N 1.249 121.667 120.400 0.030 0.000 2.371 120 D HA -0.124 4.515 4.640 -0.002 0.000 0.234 120 D C 1.920 178.240 176.300 0.033 0.000 1.049 120 D CA 1.000 55.017 54.000 0.029 0.000 0.907 120 D CB -0.732 40.086 40.800 0.029 0.000 0.891 120 D HN 0.338 nan 8.370 nan 0.000 0.531 121 L N 0.120 121.365 121.223 0.037 0.000 2.201 121 L HA 0.002 4.341 4.340 -0.002 0.000 0.212 121 L C 2.432 179.316 176.870 0.024 0.000 1.105 121 L CA 1.607 56.470 54.840 0.038 0.000 0.775 121 L CB -1.006 41.081 42.059 0.047 0.000 0.913 121 L HN 0.026 nan 8.230 nan 0.000 0.440 122 E N 0.324 120.535 120.200 0.019 0.000 2.274 122 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 122 E C 1.012 177.618 176.600 0.010 0.000 0.996 122 E CA 0.864 57.271 56.400 0.012 0.000 0.840 122 E CB -0.233 29.472 29.700 0.009 0.000 0.772 122 E HN 0.808 nan 8.360 nan 0.000 0.491 123 N N 0.594 119.302 118.700 0.014 0.000 2.322 123 N HA 0.123 4.862 4.740 -0.002 0.000 0.216 123 N C 1.271 176.789 175.510 0.013 0.000 1.144 123 N CA 0.174 53.232 53.050 0.013 0.000 0.830 123 N CB 0.463 38.959 38.487 0.015 0.000 1.034 123 N HN 0.276 nan 8.380 nan 0.000 0.484 124 I N -0.614 119.961 120.570 0.010 0.000 3.136 124 I HA 0.202 4.371 4.170 -0.002 0.000 0.262 124 I C 0.296 176.410 176.117 -0.006 0.000 1.132 124 I CA 0.564 61.866 61.300 0.004 0.000 1.450 124 I CB 0.478 38.478 38.000 0.001 0.000 1.315 124 I HN -0.114 nan 8.210 nan 0.000 0.460 125 I N 2.175 122.739 120.570 -0.009 0.000 2.439 125 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 125 I C -1.121 174.994 176.117 -0.003 0.000 1.021 125 I CA -0.362 60.932 61.300 -0.010 0.000 1.091 125 I CB 1.444 39.434 38.000 -0.018 0.000 1.242 125 I HN 0.344 nan 8.210 nan 0.000 0.439 126 N N 2.917 121.616 118.700 -0.003 0.000 3.308 126 N HA 0.416 5.155 4.740 -0.002 0.000 0.276 126 N C 0.480 175.988 175.510 -0.004 0.000 1.533 126 N CA -0.410 52.639 53.050 -0.002 0.000 0.878 126 N CB 0.705 39.192 38.487 0.000 0.000 1.566 126 N HN 0.148 nan 8.380 nan 0.000 0.546 127 K N -1.009 119.389 120.400 -0.004 0.000 2.044 127 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 127 K C 1.893 178.490 176.600 -0.004 0.000 1.049 127 K CA 2.845 59.129 56.287 -0.006 0.000 0.927 127 K CB -2.231 30.265 32.500 -0.005 0.000 0.713 127 K HN 0.758 nan 8.250 nan 0.000 0.443 128 D N 0.559 120.958 120.400 -0.002 0.000 2.371 128 D HA 0.142 4.780 4.640 -0.002 0.000 0.221 128 D C 1.055 177.355 176.300 0.001 0.000 0.986 128 D CA 0.645 54.645 54.000 -0.000 0.000 0.899 128 D CB -0.253 40.548 40.800 0.001 0.000 0.902 128 D HN 0.503 nan 8.370 nan 0.000 0.530 129 S N 0.763 116.463 115.700 0.000 0.000 2.505 129 S HA 0.439 4.908 4.470 -0.002 0.000 0.276 129 S C 0.846 175.446 174.600 0.000 0.000 1.274 129 S CA -0.148 58.053 58.200 0.001 0.000 1.053 129 S CB 1.392 64.592 63.200 -0.000 0.000 0.919 129 S HN 0.683 nan 8.310 nan 0.000 0.490 130 S N 3.412 119.114 115.700 0.003 0.000 2.617 130 S HA 0.290 4.758 4.470 -0.002 0.000 0.255 130 S C 1.325 175.927 174.600 0.004 0.000 1.318 130 S CA -0.691 57.511 58.200 0.003 0.000 0.978 130 S CB 0.000 63.205 63.200 0.007 0.000 0.961 130 S HN 0.588 nan 8.310 nan 0.000 0.582 131 I N 1.346 121.917 120.570 0.002 0.000 2.142 131 I HA -0.067 4.102 4.170 -0.002 0.000 0.240 131 I C -0.749 175.383 176.117 0.025 0.000 1.078 131 I CA 1.003 62.306 61.300 0.004 0.000 1.343 131 I CB -1.527 36.464 38.000 -0.014 0.000 1.046 131 I HN 0.497 nan 8.210 nan 0.000 0.405 132 P HA -0.230 nan 4.420 nan 0.000 0.216 132 P C 1.518 178.836 177.300 0.029 0.000 1.153 132 P CA 1.434 64.557 63.100 0.037 0.000 0.858 132 P CB -0.000 31.718 31.700 0.031 0.000 0.789 133 Q N 0.178 119.991 119.800 0.021 0.000 2.084 133 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 133 Q C 1.932 177.941 176.000 0.014 0.000 0.978 133 Q CA 1.806 57.618 55.803 0.017 0.000 0.844 133 Q CB -0.520 28.224 28.738 0.011 0.000 0.898 133 Q HN 0.135 nan 8.270 nan 0.000 0.426 134 K N -0.942 119.467 120.400 0.014 0.000 2.217 134 K HA -0.020 4.299 4.320 -0.002 0.000 0.202 134 K C 1.824 178.445 176.600 0.035 0.000 1.051 134 K CA 0.940 57.235 56.287 0.013 0.000 0.952 134 K CB 0.067 32.573 32.500 0.009 0.000 0.736 134 K HN 0.311 nan 8.250 nan 0.000 0.453 135 M N 0.309 119.942 119.600 0.055 0.000 2.287 135 M HA -0.069 4.410 4.480 -0.002 0.000 0.266 135 M C 2.164 178.512 176.300 0.081 0.000 1.079 135 M CA 1.356 56.709 55.300 0.089 0.000 1.146 135 M CB -0.503 32.163 32.600 0.111 0.000 1.374 135 M HN 0.056 nan 8.290 nan 0.000 0.435 136 Q N 1.560 121.391 119.800 0.052 0.000 2.020 136 Q HA -0.049 4.289 4.340 -0.002 0.000 0.202 136 Q C 0.898 176.948 176.000 0.083 0.000 0.982 136 Q CA 1.426 57.258 55.803 0.047 0.000 0.838 136 Q CB -0.021 28.737 28.738 0.034 0.000 0.899 136 Q HN 0.482 nan 8.270 nan 0.000 0.423 137 N N 0.347 119.075 118.700 0.046 0.000 2.389 137 N HA 0.041 4.779 4.740 -0.002 0.000 0.237 137 N C 0.491 175.875 175.510 -0.210 0.000 1.148 137 N CA -0.062 52.948 53.050 -0.065 0.000 0.854 137 N CB 0.177 38.588 38.487 -0.126 0.000 1.115 137 N HN 0.200 nan 8.380 nan 0.000 0.492 138 R N 1.315 121.848 120.500 0.056 0.000 2.241 138 R HA -0.140 4.199 4.340 -0.002 0.000 0.224 138 R C 2.260 178.678 176.300 0.196 0.000 1.101 138 R CA 1.175 57.357 56.100 0.137 0.000 0.995 138 R CB -0.201 30.267 30.300 0.281 0.000 0.870 138 R HN 0.460 nan 8.270 nan 0.000 0.463 139 H N -1.366 117.870 119.070 0.278 0.000 2.422 139 H HA -0.128 4.427 4.556 -0.002 0.000 0.298 139 H C 1.984 177.383 175.328 0.118 0.000 1.098 139 H CA 1.629 57.826 56.048 0.248 0.000 1.315 139 H CB -0.694 29.146 29.762 0.130 0.000 1.382 139 H HN 0.321 nan 8.280 nan 0.000 0.523 140 I N 1.331 121.645 120.570 -0.428 0.000 2.584 140 I HA -0.014 4.155 4.170 -0.002 0.000 0.255 140 I C 2.920 178.993 176.117 -0.073 0.000 1.145 140 I CA 0.947 62.127 61.300 -0.200 0.000 1.462 140 I CB -1.082 36.769 38.000 -0.248 0.000 1.102 140 I HN 0.253 nan 8.210 nan 0.000 0.433 141 V N 1.545 121.420 119.914 -0.065 0.000 2.490 141 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 141 V C 2.626 178.737 176.094 0.028 0.000 1.061 141 V CA 2.045 64.345 62.300 -0.001 0.000 1.064 141 V CB -0.927 30.903 31.823 0.013 0.000 0.670 141 V HN 0.857 nan 8.190 nan 0.000 0.461 142 I N -1.404 119.180 120.570 0.023 0.000 2.756 142 I HA -0.129 4.040 4.170 -0.002 0.000 0.262 142 I C 2.305 178.425 176.117 0.006 0.000 1.225 142 I CA 1.371 62.675 61.300 0.007 0.000 1.472 142 I CB -0.544 37.439 38.000 -0.029 0.000 1.094 142 I HN 0.116 nan 8.210 nan 0.000 0.454 143 R N 2.010 122.519 120.500 0.015 0.000 2.307 143 R HA 0.070 4.409 4.340 -0.002 0.000 0.199 143 R C 0.965 177.342 176.300 0.128 0.000 1.000 143 R CA 0.612 56.727 56.100 0.026 0.000 1.023 143 R CB -0.351 29.955 30.300 0.009 0.000 0.908 143 R HN 0.601 nan 8.270 nan 0.000 0.473 144 S N 0.528 116.307 115.700 0.133 0.000 2.549 144 S HA -0.002 4.467 4.470 -0.002 0.000 0.279 144 S C 1.099 175.779 174.600 0.134 0.000 1.321 144 S CA -0.662 57.659 58.200 0.203 0.000 1.054 144 S CB 2.025 65.318 63.200 0.156 0.000 0.899 144 S HN 0.260 nan 8.310 nan 0.000 0.497 145 E N 1.321 121.573 120.200 0.087 0.000 2.108 145 E HA -0.365 3.984 4.350 -0.002 0.000 0.203 145 E C 1.648 178.246 176.600 -0.003 0.000 1.022 145 E CA 1.878 58.232 56.400 -0.076 0.000 0.823 145 E CB -0.316 29.239 29.700 -0.242 0.000 0.744 145 E HN 0.924 nan 8.360 nan 0.000 0.456 146 H N -0.277 118.784 119.070 -0.015 0.000 2.270 146 H HA -0.081 4.474 4.556 -0.002 0.000 0.299 146 H C 2.078 177.399 175.328 -0.012 0.000 1.077 146 H CA 2.202 58.240 56.048 -0.017 0.000 1.294 146 H CB -0.240 29.519 29.762 -0.004 0.000 1.371 146 H HN 0.210 nan 8.280 nan 0.000 0.491 147 T N 1.281 115.941 114.554 0.177 0.000 2.746 147 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 147 T C 2.014 176.721 174.700 0.011 0.000 1.039 147 T CA 1.468 63.630 62.100 0.103 0.000 1.142 147 T CB -0.280 68.637 68.868 0.081 0.000 0.866 147 T HN 0.418 nan 8.240 nan 0.000 0.444 148 Q N 0.453 120.255 119.800 0.004 0.000 2.077 148 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 148 Q C 2.362 178.332 176.000 -0.049 0.000 0.989 148 Q CA 1.459 57.248 55.803 -0.024 0.000 0.853 148 Q CB -0.096 28.639 28.738 -0.005 0.000 0.907 148 Q HN 0.424 nan 8.270 nan 0.000 0.418 149 Q N -0.362 119.390 119.800 -0.081 0.000 2.124 149 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 149 Q C 2.273 178.191 176.000 -0.136 0.000 0.977 149 Q CA 1.245 56.975 55.803 -0.122 0.000 0.850 149 Q CB -0.409 28.215 28.738 -0.190 0.000 0.901 149 Q HN 0.302 nan 8.270 nan 0.000 0.429 150 V N 1.300 121.125 119.914 -0.147 0.000 2.237 150 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 150 V C 2.515 178.579 176.094 -0.051 0.000 1.046 150 V CA 1.498 63.739 62.300 -0.098 0.000 1.007 150 V CB -0.781 31.016 31.823 -0.043 0.000 0.638 150 V HN 0.245 nan 8.190 nan 0.000 0.445 151 L N -0.500 120.699 121.223 -0.040 0.000 2.043 151 L HA -0.300 4.039 4.340 -0.002 0.000 0.212 151 L C 2.722 179.573 176.870 -0.033 0.000 1.075 151 L CA 1.895 56.715 54.840 -0.034 0.000 0.752 151 L CB -0.626 41.403 42.059 -0.050 0.000 0.891 151 L HN 0.407 nan 8.230 nan 0.000 0.432 152 Q N -0.456 119.315 119.800 -0.048 0.000 2.123 152 Q HA -0.141 4.198 4.340 -0.002 0.000 0.199 152 Q C 2.397 178.357 176.000 -0.067 0.000 0.966 152 Q CA 1.105 56.878 55.803 -0.050 0.000 0.845 152 Q CB -0.047 28.660 28.738 -0.052 0.000 0.907 152 Q HN 0.514 nan 8.270 nan 0.000 0.439 153 L N 0.272 121.438 121.223 -0.095 0.000 2.141 153 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 153 L C 2.627 179.474 176.870 -0.037 0.000 1.094 153 L CA 0.997 55.758 54.840 -0.132 0.000 0.763 153 L CB -0.356 41.616 42.059 -0.145 0.000 0.908 153 L HN 0.185 nan 8.230 nan 0.000 0.437 154 R N -0.176 120.324 120.500 0.001 0.000 2.080 154 R HA -0.218 4.121 4.340 -0.002 0.000 0.236 154 R C 2.529 178.887 176.300 0.096 0.000 1.137 154 R CA 1.936 58.072 56.100 0.060 0.000 0.943 154 R CB -0.502 29.828 30.300 0.050 0.000 0.846 154 R HN 0.176 nan 8.270 nan 0.000 0.431 155 S N 0.083 115.823 115.700 0.066 0.000 2.380 155 S HA -0.196 4.272 4.470 -0.002 0.000 0.229 155 S C 1.745 176.434 174.600 0.148 0.000 1.043 155 S CA 1.723 59.976 58.200 0.090 0.000 1.038 155 S CB -0.248 62.976 63.200 0.040 0.000 0.872 155 S HN 0.450 nan 8.310 nan 0.000 0.456 156 E N 0.638 120.910 120.200 0.121 0.000 2.046 156 E HA -0.004 4.345 4.350 -0.002 0.000 0.190 156 E C 2.163 179.001 176.600 0.397 0.000 0.982 156 E CA 0.964 57.501 56.400 0.227 0.000 0.800 156 E CB -0.470 29.298 29.700 0.113 0.000 0.756 156 E HN 0.606 nan 8.360 nan 0.000 0.449 157 I N 1.474 122.216 120.570 0.286 0.000 2.194 157 I HA -0.342 3.827 4.170 -0.002 0.000 0.246 157 I C 2.557 178.933 176.117 0.433 0.000 1.093 157 I CA 1.351 62.847 61.300 0.326 0.000 1.355 157 I CB -0.273 37.883 38.000 0.261 0.000 1.046 157 I HN 0.127 nan 8.210 nan 0.000 0.413 158 Q N -0.329 119.692 119.800 0.369 0.000 2.119 158 Q HA -0.238 4.101 4.340 -0.002 0.000 0.201 158 Q C 2.117 178.312 176.000 0.325 0.000 0.972 158 Q CA 1.671 57.691 55.803 0.361 0.000 0.847 158 Q CB -0.356 28.527 28.738 0.242 0.000 0.903 158 Q HN 0.701 nan 8.270 nan 0.000 0.433 159 W N 0.473 121.830 121.300 0.094 0.000 2.363 159 W HA -0.234 4.425 4.660 -0.002 0.000 0.296 159 W C 0.848 177.290 176.519 -0.128 0.000 1.212 159 W CA 1.189 58.497 57.345 -0.061 0.000 1.260 159 W CB -0.202 29.122 29.460 -0.226 0.000 1.131 159 W HN 0.186 nan 8.180 nan 0.000 0.530 160 Y N -0.540 119.779 120.300 0.032 0.000 2.337 160 Y HA -0.096 4.453 4.550 -0.002 0.000 0.293 160 Y C 2.306 178.073 175.900 -0.222 0.000 1.123 160 Y CA 1.452 59.460 58.100 -0.155 0.000 1.201 160 Y CB -1.276 37.163 38.460 -0.035 0.000 1.011 160 Y HN -0.214 nan 8.280 nan 0.000 0.545 161 F N 0.248 120.229 119.950 0.052 0.000 2.051 161 F HA -0.214 4.312 4.527 -0.002 0.000 0.296 161 F C 2.395 178.190 175.800 -0.008 0.000 1.122 161 F CA 1.598 59.604 58.000 0.010 0.000 1.201 161 F CB -0.638 38.422 39.000 0.101 0.000 0.978 161 F HN -0.153 nan 8.300 nan 0.000 0.472 162 R N 0.102 120.688 120.500 0.143 0.000 2.117 162 R HA -0.210 4.129 4.340 -0.002 0.000 0.243 162 R C 2.260 178.468 176.300 -0.154 0.000 1.143 162 R CA 1.559 57.668 56.100 0.015 0.000 0.968 162 R CB -0.398 29.894 30.300 -0.013 0.000 0.863 162 R HN 0.270 nan 8.270 nan 0.000 0.444 163 K N 0.072 120.226 120.400 -0.409 0.000 2.057 163 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 163 K C 2.018 178.544 176.600 -0.123 0.000 1.050 163 K CA 1.293 57.333 56.287 -0.411 0.000 0.935 163 K CB -0.187 31.944 32.500 -0.615 0.000 0.715 163 K HN 0.134 nan 8.250 nan 0.000 0.439 164 Y N 0.452 120.609 120.300 -0.240 0.000 2.097 164 Y HA -0.318 4.231 4.550 -0.002 0.000 0.282 164 Y C 1.790 177.528 175.900 -0.270 0.000 1.152 164 Y CA 1.953 59.885 58.100 -0.281 0.000 1.136 164 Y CB -0.452 37.748 38.460 -0.433 0.000 0.975 164 Y HN 0.082 nan 8.280 nan 0.000 0.498 165 Y N -0.788 119.445 120.300 -0.112 0.000 2.274 165 Y HA -0.260 4.289 4.550 -0.002 0.000 0.290 165 Y C 2.896 178.793 175.900 -0.006 0.000 1.145 165 Y CA 1.908 59.851 58.100 -0.262 0.000 1.203 165 Y CB -0.894 37.094 38.460 -0.788 0.000 0.984 165 Y HN 0.373 nan 8.280 nan 0.000 0.533 166 H N 0.141 119.236 119.070 0.041 0.000 2.307 166 H HA -0.140 4.414 4.556 -0.002 0.000 0.303 166 H C 1.324 176.638 175.328 -0.022 0.000 1.073 166 H CA 1.643 57.733 56.048 0.071 0.000 1.338 166 H CB 0.056 29.829 29.762 0.019 0.000 1.389 166 H HN 0.257 nan 8.280 nan 0.000 0.503 167 D N 0.544 120.897 120.400 -0.079 0.000 2.158 167 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 167 D C 0.994 176.989 176.300 -0.508 0.000 0.995 167 D CA 0.949 54.807 54.000 -0.237 0.000 0.846 167 D CB -0.315 40.365 40.800 -0.201 0.000 0.941 167 D HN 0.418 nan 8.370 nan 0.000 0.456 168 N N 0.598 119.031 118.700 -0.446 0.000 2.327 168 N HA -0.043 4.695 4.740 -0.002 0.000 0.231 168 N C -0.613 174.831 175.510 -0.109 0.000 1.130 168 N CA -0.044 52.771 53.050 -0.391 0.000 0.845 168 N CB 0.254 38.521 38.487 -0.367 0.000 1.073 168 N HN 0.237 nan 8.380 nan 0.000 0.496 169 H N -0.605 118.479 119.070 0.025 0.000 2.677 169 H HA -0.180 4.375 4.556 -0.002 0.000 0.321 169 H C -0.608 174.747 175.328 0.045 0.000 1.171 169 H CA 0.702 56.745 56.048 -0.009 0.000 1.139 169 H CB -2.524 27.193 29.762 -0.075 0.000 1.515 169 H HN 0.294 nan 8.280 nan 0.000 0.423 170 F N 0.163 120.219 119.950 0.176 0.000 2.404 170 F HA 0.245 4.771 4.527 -0.002 0.000 0.339 170 F C 1.098 177.074 175.800 0.295 0.000 1.105 170 F CA -0.392 57.765 58.000 0.263 0.000 1.087 170 F CB 1.352 40.583 39.000 0.386 0.000 1.143 170 F HN -0.099 nan 8.300 nan 0.000 0.491 171 T N 2.971 117.729 114.554 0.340 0.000 2.749 171 T HA 0.097 4.446 4.350 -0.002 0.000 0.295 171 T C -0.184 174.610 174.700 0.156 0.000 0.936 171 T CA -0.562 61.668 62.100 0.216 0.000 1.060 171 T CB 0.642 69.564 68.868 0.089 0.000 0.904 171 T HN 0.552 nan 8.240 nan 0.000 0.500 172 E N 3.523 123.748 120.200 0.042 0.000 2.354 172 E HA 0.382 4.731 4.350 -0.002 0.000 0.269 172 E C -0.255 176.179 176.600 -0.277 0.000 1.036 172 E CA -0.598 55.559 56.400 -0.405 0.000 0.876 172 E CB 0.457 29.938 29.700 -0.366 0.000 1.009 172 E HN 0.668 nan 8.360 nan 0.000 0.416 173 I N 0.478 120.830 120.570 -0.363 0.000 2.846 173 I HA 0.448 4.616 4.170 -0.002 0.000 0.307 173 I C -0.850 175.129 176.117 -0.230 0.000 1.053 173 I CA -1.118 60.047 61.300 -0.224 0.000 1.050 173 I CB 2.052 39.955 38.000 -0.162 0.000 1.239 173 I HN 0.315 nan 8.210 nan 0.000 0.439 174 Q N 4.424 124.122 119.800 -0.172 0.000 2.571 174 Q HA 0.532 4.871 4.340 -0.002 0.000 0.243 174 Q C -2.508 173.386 176.000 -0.176 0.000 1.055 174 Q CA -1.889 53.821 55.803 -0.156 0.000 0.815 174 Q CB 0.662 29.329 28.738 -0.117 0.000 1.151 174 Q HN 0.563 nan 8.270 nan 0.000 0.519 175 P HA 0.405 nan 4.420 nan 0.000 0.279 175 P C -2.607 174.528 177.300 -0.276 0.000 1.252 175 P CA -1.431 61.495 63.100 -0.291 0.000 0.811 175 P CB 0.468 32.059 31.700 -0.181 0.000 1.035 176 P HA 0.095 nan 4.420 nan 0.000 0.275 176 P C 0.489 177.735 177.300 -0.091 0.000 1.228 176 P CA -0.031 62.912 63.100 -0.262 0.000 0.786 176 P CB 0.381 31.867 31.700 -0.357 0.000 0.927 177 T N -1.565 112.984 114.554 -0.009 0.000 3.054 177 T HA 0.315 4.664 4.350 -0.002 0.000 0.255 177 T C 0.727 175.479 174.700 0.086 0.000 1.035 177 T CA -0.015 62.146 62.100 0.101 0.000 0.941 177 T CB -0.230 68.733 68.868 0.157 0.000 1.026 177 T HN 0.259 nan 8.240 nan 0.000 0.533 178 I N 2.886 123.455 120.570 -0.002 0.000 2.378 178 I HA 0.583 4.752 4.170 -0.002 0.000 0.291 178 I C -0.414 175.669 176.117 -0.056 0.000 0.992 178 I CA -1.315 59.949 61.300 -0.059 0.000 1.154 178 I CB 1.951 39.843 38.000 -0.180 0.000 1.315 178 I HN 0.066 nan 8.210 nan 0.000 0.448 179 V N 2.661 122.597 119.914 0.036 0.000 3.141 179 V HA 0.562 4.681 4.120 -0.002 0.000 0.312 179 V C -0.010 176.175 176.094 0.152 0.000 1.157 179 V CA -0.709 61.657 62.300 0.111 0.000 1.041 179 V CB 2.279 34.225 31.823 0.206 0.000 1.071 179 V HN 0.691 nan 8.190 nan 0.000 0.441 180 K N 0.023 120.515 120.400 0.152 0.000 2.306 180 K HA 0.336 4.655 4.320 -0.002 0.000 0.200 180 K C 1.128 177.820 176.600 0.153 0.000 1.083 180 K CA 0.834 57.244 56.287 0.205 0.000 0.959 180 K CB 0.132 32.699 32.500 0.112 0.000 0.994 180 K HN 1.044 nan 8.250 nan 0.000 0.492 181 T N 0.341 114.903 114.554 0.013 0.000 2.900 181 T HA 0.275 4.624 4.350 -0.002 0.000 0.307 181 T C 0.868 175.520 174.700 -0.080 0.000 1.065 181 T CA 0.555 62.590 62.100 -0.109 0.000 1.105 181 T CB 0.514 69.194 68.868 -0.314 0.000 0.979 181 T HN 0.219 nan 8.240 nan 0.000 0.544 182 Q N 0.174 119.912 119.800 -0.104 0.000 2.563 182 Q HA 0.578 4.917 4.340 -0.002 0.000 0.186 182 Q C 2.191 178.188 176.000 -0.005 0.000 0.805 182 Q CA 2.085 57.801 55.803 -0.145 0.000 0.828 182 Q CB -0.794 27.757 28.738 -0.312 0.000 1.157 182 Q HN 2.671 nan 8.270 nan 0.000 0.619 188 T N 1.645 116.152 114.554 -0.078 0.000 3.315 188 T HA 0.801 5.149 4.350 -0.002 0.000 0.275 188 T C 0.086 174.688 174.700 -0.163 0.000 1.598 188 T CA 0.310 62.338 62.100 -0.120 0.000 1.368 188 T CB -1.007 67.792 68.868 -0.114 0.000 1.079 188 T HN 1.583 nan 8.240 nan 0.000 0.703 189 L N 1.600 122.744 121.223 -0.132 0.000 2.334 189 L HA 0.996 5.335 4.340 -0.002 0.000 0.276 189 L C -0.155 176.674 176.870 -0.068 0.000 1.014 189 L CA -1.381 53.415 54.840 -0.073 0.000 0.815 189 L CB 0.343 42.417 42.059 0.026 0.000 1.268 189 L HN 0.459 nan 8.230 nan 0.000 0.428 190 F N 1.504 121.537 119.950 0.138 0.000 2.444 190 F HA 0.605 5.131 4.527 -0.002 0.000 0.331 190 F C 0.922 176.792 175.800 0.116 0.000 1.167 190 F CA 0.435 58.487 58.000 0.087 0.000 1.262 190 F CB 0.848 39.845 39.000 -0.004 0.000 1.196 190 F HN 0.755 nan 8.300 nan 0.000 0.583 191 K N 3.462 124.009 120.400 0.244 0.000 2.463 191 K HA 0.780 5.099 4.320 -0.002 0.000 0.255 191 K C -1.367 175.209 176.600 -0.040 0.000 0.942 191 K CA -0.760 55.550 56.287 0.038 0.000 0.814 191 K CB 1.116 33.640 32.500 0.039 0.000 1.122 191 K HN 0.813 nan 8.250 nan 0.000 0.425 192 L N -1.744 119.403 121.223 -0.127 0.000 2.323 192 L HA 0.676 5.015 4.340 -0.002 0.000 0.265 192 L C -0.323 176.479 176.870 -0.113 0.000 1.012 192 L CA -1.095 53.683 54.840 -0.105 0.000 0.820 192 L CB 2.385 44.385 42.059 -0.098 0.000 1.334 192 L HN 0.437 nan 8.230 nan 0.000 0.427 193 Q N 2.141 121.890 119.800 -0.085 0.000 2.369 193 Q HA 0.127 4.466 4.340 -0.002 0.000 0.247 193 Q C -1.297 174.658 176.000 -0.076 0.000 1.083 193 Q CA 0.096 55.860 55.803 -0.065 0.000 0.905 193 Q CB 0.492 29.196 28.738 -0.057 0.000 1.305 193 Q HN 0.629 nan 8.270 nan 0.000 0.465 194 Y N 5.087 125.282 120.300 -0.175 0.000 2.568 194 Y HA 0.002 4.551 4.550 -0.001 0.000 0.338 194 Y C 0.131 175.975 175.900 -0.092 0.000 1.245 194 Y CA -0.089 57.871 58.100 -0.234 0.000 1.667 194 Y CB -0.742 37.648 38.460 -0.117 0.000 1.568 194 Y HN 0.620 nan 8.280 nan 0.000 0.471 195 F N -0.203 119.607 119.950 -0.233 0.000 2.542 195 F HA -0.490 4.036 4.527 -0.002 0.000 0.731 195 F C 1.226 176.968 175.800 -0.096 0.000 0.485 195 F CA 1.698 59.574 58.000 -0.206 0.000 0.731 195 F CB -1.103 37.714 39.000 -0.305 0.000 1.600 195 F HN 0.422 nan 8.300 nan 0.000 0.273 196 N N 1.066 119.862 118.700 0.160 0.000 2.387 196 N HA 0.193 4.932 4.740 -0.002 0.000 0.259 196 N C -0.885 174.677 175.510 0.087 0.000 1.369 196 N CA 0.671 53.775 53.050 0.089 0.000 0.867 196 N CB 0.962 39.488 38.487 0.065 0.000 1.341 196 N HN 0.784 nan 8.380 nan 0.000 0.495 197 E N -0.137 120.131 120.200 0.113 0.000 2.413 197 E HA 0.497 4.846 4.350 -0.002 0.000 0.277 197 E C -3.218 173.421 176.600 0.065 0.000 0.958 197 E CA -1.872 54.590 56.400 0.103 0.000 0.779 197 E CB 2.634 32.425 29.700 0.151 0.000 1.278 197 E HN -0.212 nan 8.360 nan 0.000 0.456 198 P HA 0.350 nan 4.420 nan 0.000 0.285 198 P C -1.150 176.001 177.300 -0.249 0.000 1.259 198 P CA -0.097 62.919 63.100 -0.139 0.000 0.794 198 P CB 1.515 33.136 31.700 -0.132 0.000 0.940 199 A N 3.233 125.808 122.820 -0.409 0.000 2.486 199 A HA 0.874 5.193 4.320 -0.002 0.000 0.289 199 A C -1.680 175.476 177.584 -0.713 0.000 1.176 199 A CA -0.621 51.159 52.037 -0.429 0.000 0.757 199 A CB 1.224 20.093 19.000 -0.218 0.000 1.337 199 A HN 0.475 nan 8.150 nan 0.000 0.423 200 Y N -0.968 119.333 120.300 0.001 0.000 2.524 200 Y HA 0.547 5.096 4.550 -0.002 0.000 0.347 200 Y C -0.284 175.638 175.900 0.037 0.000 1.005 200 Y CA -0.744 57.377 58.100 0.035 0.000 1.025 200 Y CB 1.698 40.187 38.460 0.048 0.000 1.275 200 Y HN 0.546 nan 8.280 nan 0.000 0.460 201 L N 1.944 123.288 121.223 0.201 0.000 2.349 201 L HA 0.265 4.604 4.340 -0.002 0.000 0.275 201 L C 0.752 177.805 176.870 0.305 0.000 1.115 201 L CA -0.374 54.547 54.840 0.135 0.000 0.820 201 L CB 1.090 43.042 42.059 -0.178 0.000 1.135 201 L HN 0.706 nan 8.230 nan 0.000 0.445 202 T N 1.797 116.551 114.554 0.334 0.000 2.933 202 T HA -0.042 4.307 4.350 -0.002 0.000 0.306 202 T C 0.957 175.855 174.700 0.331 0.000 1.045 202 T CA 0.086 62.372 62.100 0.310 0.000 1.143 202 T CB 0.527 69.558 68.868 0.271 0.000 1.003 202 T HN 0.794 nan 8.240 nan 0.000 0.540 203 Q N 2.866 122.814 119.800 0.246 0.000 2.396 203 Q HA 0.312 4.651 4.340 -0.002 0.000 0.209 203 Q C 0.526 176.661 176.000 0.225 0.000 0.906 203 Q CA -0.276 55.662 55.803 0.225 0.000 0.927 203 Q CB 0.450 29.298 28.738 0.183 0.000 1.069 203 Q HN 0.438 nan 8.270 nan 0.000 0.523 204 S N -1.008 114.818 115.700 0.211 0.000 2.580 204 S HA 0.317 4.786 4.470 -0.002 0.000 0.281 204 S C -1.010 173.662 174.600 0.121 0.000 1.129 204 S CA -0.661 57.660 58.200 0.201 0.000 0.862 204 S CB 1.607 64.938 63.200 0.218 0.000 1.090 204 S HN 0.126 nan 8.310 nan 0.000 0.451 205 S N 2.731 118.460 115.700 0.048 0.000 2.574 205 S HA 0.133 4.602 4.470 -0.002 0.000 0.242 205 S C 1.414 176.037 174.600 0.038 0.000 0.982 205 S CA -0.207 58.058 58.200 0.109 0.000 0.977 205 S CB 0.309 63.559 63.200 0.084 0.000 0.814 205 S HN 0.686 nan 8.310 nan 0.000 0.464 206 Q N 1.238 121.012 119.800 -0.042 0.000 2.030 206 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 206 Q C 1.471 177.464 176.000 -0.013 0.000 0.986 206 Q CA 1.491 57.242 55.803 -0.087 0.000 0.843 206 Q CB -0.175 28.445 28.738 -0.197 0.000 0.904 206 Q HN 0.377 nan 8.270 nan 0.000 0.420 207 L N -0.011 121.183 121.223 -0.048 0.000 2.042 207 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 207 L C 2.254 179.326 176.870 0.336 0.000 1.076 207 L CA 1.728 56.605 54.840 0.061 0.000 0.749 207 L CB -1.211 40.704 42.059 -0.239 0.000 0.893 207 L HN 0.324 nan 8.230 nan 0.000 0.432 208 Y N -0.964 119.522 120.300 0.310 0.000 2.274 208 Y HA -0.163 4.386 4.550 -0.002 0.000 0.290 208 Y C 2.409 178.370 175.900 0.101 0.000 1.145 208 Y CA 0.686 58.882 58.100 0.161 0.000 1.203 208 Y CB -0.696 37.746 38.460 -0.030 0.000 0.984 208 Y HN 0.085 nan 8.280 nan 0.000 0.533 209 L N -0.343 120.999 121.223 0.198 0.000 2.093 209 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 209 L C 2.134 179.057 176.870 0.088 0.000 1.085 209 L CA 1.383 56.280 54.840 0.094 0.000 0.755 209 L CB -0.417 41.658 42.059 0.026 0.000 0.904 209 L HN 0.262 nan 8.230 nan 0.000 0.435 210 E N -0.258 120.026 120.200 0.140 0.000 2.150 210 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 210 E C 2.159 178.784 176.600 0.041 0.000 0.985 210 E CA 1.357 57.792 56.400 0.059 0.000 0.814 210 E CB -0.027 29.779 29.700 0.176 0.000 0.752 210 E HN 0.492 nan 8.360 nan 0.000 0.466 211 S N -0.163 115.677 115.700 0.234 0.000 2.555 211 S HA -0.007 4.461 4.470 -0.002 0.000 0.230 211 S C 1.778 176.454 174.600 0.127 0.000 0.978 211 S CA 0.257 58.613 58.200 0.260 0.000 0.934 211 S CB 0.409 63.917 63.200 0.514 0.000 0.766 211 S HN 0.019 nan 8.310 nan 0.000 0.533 212 V N 1.840 121.795 119.914 0.068 0.000 3.307 212 V HA 0.204 4.323 4.120 -0.002 0.000 0.244 212 V C 2.067 178.153 176.094 -0.014 0.000 1.196 212 V CA 0.570 62.885 62.300 0.025 0.000 1.132 212 V CB 0.005 31.840 31.823 0.020 0.000 0.875 212 V HN 0.682 nan 8.190 nan 0.000 0.468 213 I N -0.069 120.471 120.570 -0.051 0.000 2.530 213 I HA -0.138 4.031 4.170 -0.002 0.000 0.257 213 I C 2.192 178.260 176.117 -0.082 0.000 1.179 213 I CA 1.792 63.042 61.300 -0.084 0.000 1.440 213 I CB -0.678 37.236 38.000 -0.144 0.000 1.087 213 I HN 0.166 nan 8.210 nan 0.000 0.440 214 A N 0.614 123.391 122.820 -0.072 0.000 2.014 214 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 214 A C 2.476 180.062 177.584 0.003 0.000 1.163 214 A CA 1.794 53.812 52.037 -0.031 0.000 0.652 214 A CB -0.479 18.514 19.000 -0.013 0.000 0.808 214 A HN 0.569 nan 8.150 nan 0.000 0.449 215 S N -0.904 114.795 115.700 -0.001 0.000 2.438 215 S HA 0.132 4.601 4.470 -0.002 0.000 0.220 215 S C 1.751 176.350 174.600 -0.003 0.000 1.045 215 S CA 0.648 58.850 58.200 0.004 0.000 0.940 215 S CB -0.354 62.849 63.200 0.005 0.000 0.863 215 S HN 0.412 nan 8.310 nan 0.000 0.539 216 L N 0.986 122.204 121.223 -0.008 0.000 2.375 216 L HA 0.338 4.677 4.340 -0.002 0.000 0.215 216 L C 1.715 178.573 176.870 -0.020 0.000 1.108 216 L CA 0.406 55.240 54.840 -0.009 0.000 0.830 216 L CB -1.120 40.936 42.059 -0.004 0.000 0.959 216 L HN 0.658 nan 8.230 nan 0.000 0.457 217 G N 0.653 109.435 108.800 -0.031 0.000 2.484 217 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.225 217 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.225 217 G C -0.370 174.472 174.900 -0.096 0.000 1.250 217 G CA -0.559 44.508 45.100 -0.055 0.000 0.926 217 G HN 0.171 nan 8.290 nan 0.000 0.581 218 K N 0.748 121.028 120.400 -0.201 0.000 2.511 218 K HA 0.426 4.744 4.320 -0.002 0.000 0.280 218 K C -0.001 176.518 176.600 -0.135 0.000 1.008 218 K CA 1.042 57.102 56.287 -0.379 0.000 1.050 218 K CB 0.372 32.215 32.500 -1.094 0.000 0.889 218 K HN 0.547 nan 8.250 nan 0.000 0.484 219 S N 1.600 117.387 115.700 0.145 0.000 2.618 219 S HA 0.739 5.208 4.470 -0.002 0.000 0.277 219 S C -1.231 173.638 174.600 0.448 0.000 1.138 219 S CA -0.973 57.403 58.200 0.293 0.000 0.844 219 S CB 1.088 64.342 63.200 0.090 0.000 1.127 219 S HN 0.589 nan 8.310 nan 0.000 0.474 220 F N -0.665 119.318 119.950 0.055 0.000 2.713 220 F HA 0.843 5.369 4.527 -0.002 0.000 0.311 220 F C -1.308 174.389 175.800 -0.171 0.000 1.141 220 F CA -1.164 56.732 58.000 -0.174 0.000 0.939 220 F CB 0.525 39.197 39.000 -0.546 0.000 1.325 220 F HN 0.884 nan 8.300 nan 0.000 0.453 221 C N 2.032 121.071 119.300 -0.434 0.000 3.086 221 C HA 0.836 5.294 4.460 -0.002 0.000 0.311 221 C C -0.974 173.907 174.990 -0.180 0.000 1.260 221 C CA -0.970 57.746 59.018 -0.504 0.000 1.426 221 C CB 1.424 28.979 27.740 -0.308 0.000 1.826 221 C HN 1.221 nan 8.230 nan 0.000 0.474 222 M N 3.790 123.310 119.600 -0.134 0.000 1.996 222 M HA 0.651 5.130 4.480 -0.002 0.000 0.268 222 M C -1.189 175.086 176.300 -0.042 0.000 0.888 222 M CA -0.269 55.025 55.300 -0.010 0.000 0.939 222 M CB 0.786 33.469 32.600 0.138 0.000 1.736 222 M HN 0.962 nan 8.290 nan 0.000 0.407 223 L N -0.726 120.455 121.223 -0.070 0.000 2.669 223 L HA 0.744 5.083 4.340 -0.002 0.000 0.255 223 L C -0.954 175.839 176.870 -0.129 0.000 1.123 223 L CA -0.976 53.818 54.840 -0.076 0.000 0.941 223 L CB 1.695 43.710 42.059 -0.074 0.000 1.552 223 L HN 0.233 nan 8.230 nan 0.000 0.394 224 S N 0.591 116.188 115.700 -0.171 0.000 2.549 224 S HA 0.513 4.981 4.470 -0.002 0.000 0.279 224 S C -0.177 174.131 174.600 -0.486 0.000 1.321 224 S CA -0.463 57.507 58.200 -0.383 0.000 1.054 224 S CB 0.896 63.840 63.200 -0.427 0.000 0.899 224 S HN 0.582 nan 8.310 nan 0.000 0.497 225 S N 1.111 116.360 115.700 -0.752 0.000 2.648 225 S HA 0.698 5.167 4.470 -0.002 0.000 0.305 225 S C -1.414 172.776 174.600 -0.684 0.000 1.094 225 S CA -0.634 57.214 58.200 -0.588 0.000 0.983 225 S CB 0.710 63.610 63.200 -0.501 0.000 1.101 225 S HN 0.598 nan 8.310 nan 0.000 0.514 226 Y N 0.470 120.850 120.300 0.133 0.000 2.425 226 Y HA 0.579 5.128 4.550 -0.002 0.000 0.344 226 Y C 0.083 176.178 175.900 0.324 0.000 0.969 226 Y CA -0.928 57.373 58.100 0.336 0.000 1.052 226 Y CB 1.484 40.214 38.460 0.449 0.000 1.215 226 Y HN 0.386 nan 8.280 nan 0.000 0.451 227 R N 1.140 121.934 120.500 0.490 0.000 2.393 227 R HA 0.650 4.989 4.340 -0.002 0.000 0.315 227 R C 0.057 176.310 176.300 -0.078 0.000 0.952 227 R CA -0.555 55.659 56.100 0.190 0.000 0.842 227 R CB 1.583 32.000 30.300 0.194 0.000 1.163 227 R HN 0.869 nan 8.270 nan 0.000 0.450 228 A N 2.877 125.416 122.820 -0.469 0.000 2.275 228 A HA -0.009 4.309 4.320 -0.002 0.000 0.212 228 A C 0.361 177.800 177.584 -0.241 0.000 1.201 228 A CA -0.165 51.437 52.037 -0.725 0.000 0.843 228 A CB -0.260 18.205 19.000 -0.891 0.000 0.873 228 A HN 0.791 nan 8.150 nan 0.000 0.492 229 E N 0.786 120.906 120.200 -0.134 0.000 2.406 229 E HA 0.003 4.352 4.350 -0.002 0.000 0.258 229 E C -0.242 176.328 176.600 -0.050 0.000 1.043 229 E CA -0.190 56.150 56.400 -0.099 0.000 0.929 229 E CB 0.172 29.788 29.700 -0.139 0.000 0.969 229 E HN 0.452 nan 8.360 nan 0.000 0.462 230 Q N 3.193 122.972 119.800 -0.035 0.000 2.307 230 Q HA 0.140 4.479 4.340 -0.002 0.000 0.259 230 Q C -0.938 175.059 176.000 -0.005 0.000 0.998 230 Q CA -0.287 55.520 55.803 0.006 0.000 0.923 230 Q CB 0.999 29.745 28.738 0.014 0.000 1.196 230 Q HN 0.577 nan 8.270 nan 0.000 0.416 231 S N 2.193 117.905 115.700 0.020 0.000 2.646 231 S HA 0.485 4.954 4.470 -0.002 0.000 0.276 231 S C 0.971 175.587 174.600 0.026 0.000 1.222 231 S CA -0.153 58.053 58.200 0.009 0.000 1.014 231 S CB 1.652 64.883 63.200 0.052 0.000 0.991 231 S HN 0.794 nan 8.310 nan 0.000 0.533 232 R N 0.886 121.398 120.500 0.020 0.000 2.074 232 R HA 0.224 4.562 4.340 -0.002 0.000 0.218 232 R C 0.987 177.315 176.300 0.048 0.000 1.137 232 R CA 1.004 57.123 56.100 0.030 0.000 0.998 232 R CB -1.288 29.025 30.300 0.021 0.000 0.895 232 R HN 0.601 nan 8.270 nan 0.000 0.442 233 T N 1.967 116.558 114.554 0.062 0.000 2.747 233 T HA 0.354 4.703 4.350 -0.002 0.000 0.301 233 T C 0.859 175.626 174.700 0.113 0.000 0.952 233 T CA 0.223 62.373 62.100 0.082 0.000 0.983 233 T CB 1.101 70.020 68.868 0.085 0.000 0.930 233 T HN 0.448 nan 8.240 nan 0.000 0.494 234 V N 0.873 120.843 119.914 0.093 0.000 3.387 234 V HA 0.342 4.461 4.120 -0.002 0.000 0.353 234 V C 1.463 177.581 176.094 0.039 0.000 1.193 234 V CA -0.140 62.211 62.300 0.086 0.000 1.379 234 V CB -1.611 30.258 31.823 0.075 0.000 1.157 234 V HN 0.765 nan 8.190 nan 0.000 0.431 235 R N -0.514 119.994 120.500 0.014 0.000 2.893 235 R HA 0.425 4.763 4.340 -0.002 0.000 0.317 235 R C -0.220 175.900 176.300 -0.299 0.000 1.239 235 R CA -0.082 55.894 56.100 -0.206 0.000 1.128 235 R CB -0.979 29.141 30.300 -0.300 0.000 1.377 235 R HN 0.852 nan 8.270 nan 0.000 0.583 236 H N -0.427 118.584 119.070 -0.099 0.000 2.762 236 H HA 0.432 4.987 4.556 -0.002 0.000 0.310 236 H C -0.396 174.934 175.328 0.003 0.000 1.004 236 H CA -0.572 55.427 56.048 -0.081 0.000 1.267 236 H CB 1.424 31.154 29.762 -0.054 0.000 1.437 236 H HN 0.254 nan 8.280 nan 0.000 0.498 237 L N 2.229 123.484 121.223 0.054 0.000 2.490 237 L HA 0.074 4.412 4.340 -0.002 0.000 0.274 237 L C 1.410 178.456 176.870 0.294 0.000 1.201 237 L CA -0.089 54.869 54.840 0.197 0.000 0.869 237 L CB 0.792 42.947 42.059 0.161 0.000 1.123 237 L HN 0.786 nan 8.230 nan 0.000 0.484 238 A N 3.042 126.099 122.820 0.395 0.000 1.930 238 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 238 A C 0.934 178.850 177.584 0.552 0.000 1.175 238 A CA 1.017 53.360 52.037 0.510 0.000 0.627 238 A CB -0.124 19.202 19.000 0.543 0.000 0.815 238 A HN 0.797 nan 8.150 nan 0.000 0.443 239 E N -1.151 119.294 120.200 0.408 0.000 2.210 239 E HA 0.561 4.910 4.350 -0.002 0.000 0.266 239 E C -1.601 175.149 176.600 0.249 0.000 0.883 239 E CA -0.895 55.648 56.400 0.238 0.000 0.761 239 E CB 1.220 31.049 29.700 0.215 0.000 1.156 239 E HN 0.471 nan 8.360 nan 0.000 0.412 240 Y N 1.495 121.737 120.300 -0.097 0.000 2.571 240 Y HA 0.502 5.051 4.550 -0.002 0.000 0.341 240 Y C -1.696 174.161 175.900 -0.073 0.000 1.076 240 Y CA -1.547 56.518 58.100 -0.058 0.000 1.029 240 Y CB 0.772 39.200 38.460 -0.053 0.000 1.308 240 Y HN 0.383 nan 8.280 nan 0.000 0.461 241 L N 3.736 124.971 121.223 0.020 0.000 2.313 241 L HA 0.298 4.637 4.340 -0.002 0.000 0.282 241 L C -0.675 176.210 176.870 0.026 0.000 1.092 241 L CA 0.252 55.074 54.840 -0.030 0.000 0.831 241 L CB -0.239 41.836 42.059 0.026 0.000 1.159 241 L HN 0.869 nan 8.230 nan 0.000 0.442 242 H N 5.228 124.179 119.070 -0.198 0.000 2.718 242 H HA 0.306 4.861 4.556 -0.002 0.000 0.295 242 H C -0.955 174.320 175.328 -0.088 0.000 1.051 242 H CA -1.204 54.755 56.048 -0.149 0.000 1.260 242 H CB 1.207 30.773 29.762 -0.326 0.000 1.403 242 H HN 0.546 nan 8.280 nan 0.000 0.488 243 L N 5.871 127.123 121.223 0.048 0.000 2.315 243 L HA 0.217 4.556 4.340 -0.002 0.000 0.283 243 L C -0.622 176.163 176.870 -0.143 0.000 1.089 243 L CA 0.315 55.121 54.840 -0.055 0.000 0.833 243 L CB 0.435 42.431 42.059 -0.105 0.000 1.170 243 L HN 0.667 nan 8.230 nan 0.000 0.442 244 E N 4.454 124.507 120.200 -0.245 0.000 2.293 244 E HA 0.824 5.173 4.350 -0.002 0.000 0.270 244 E C -1.331 175.065 176.600 -0.340 0.000 0.879 244 E CA -1.072 55.106 56.400 -0.370 0.000 0.756 244 E CB 2.041 31.486 29.700 -0.425 0.000 1.208 244 E HN 0.695 nan 8.360 nan 0.000 0.428 245 A N 2.240 124.728 122.820 -0.553 0.000 2.547 245 A HA 0.579 4.898 4.320 -0.002 0.000 0.297 245 A C -1.360 176.088 177.584 -0.227 0.000 1.056 245 A CA -0.640 51.200 52.037 -0.328 0.000 0.688 245 A CB 1.922 20.752 19.000 -0.285 0.000 1.282 245 A HN 0.547 nan 8.150 nan 0.000 0.400 246 E N 0.777 121.004 120.200 0.045 0.000 2.234 246 E HA 0.695 5.044 4.350 -0.002 0.000 0.266 246 E C -1.835 174.836 176.600 0.119 0.000 0.877 246 E CA -0.352 56.092 56.400 0.073 0.000 0.758 246 E CB 1.415 31.143 29.700 0.047 0.000 1.170 246 E HN 0.467 nan 8.360 nan 0.000 0.415 247 L N 6.314 127.598 121.223 0.101 0.000 2.333 247 L HA 0.584 4.923 4.340 -0.002 0.000 0.280 247 L C -2.293 174.570 176.870 -0.012 0.000 1.004 247 L CA -1.845 53.011 54.840 0.026 0.000 0.820 247 L CB 1.551 43.629 42.059 0.032 0.000 1.247 247 L HN 0.473 nan 8.230 nan 0.000 0.416 248 P HA 0.390 nan 4.420 nan 0.000 0.284 248 P C -0.675 176.574 177.300 -0.086 0.000 1.258 248 P CA -0.637 62.350 63.100 -0.189 0.000 0.824 248 P CB 0.600 32.154 31.700 -0.243 0.000 1.038 249 F N -0.558 119.339 119.950 -0.087 0.000 2.688 249 F HA -0.217 4.309 4.527 -0.002 0.000 0.276 249 F C 0.496 176.244 175.800 -0.087 0.000 1.034 249 F CA 0.786 58.717 58.000 -0.115 0.000 0.991 249 F CB -1.898 37.044 39.000 -0.096 0.000 1.119 249 F HN 0.244 nan 8.300 nan 0.000 0.837 250 I N -1.951 118.633 120.570 0.024 0.000 2.969 250 I HA 0.849 5.017 4.170 -0.002 0.000 0.307 250 I C 0.104 176.223 176.117 0.004 0.000 1.149 250 I CA -0.870 60.443 61.300 0.023 0.000 1.008 250 I CB 2.296 40.309 38.000 0.023 0.000 1.232 250 I HN 0.037 nan 8.210 nan 0.000 0.435 251 S N 2.892 118.609 115.700 0.027 0.000 2.713 251 S HA 0.432 4.900 4.470 -0.002 0.000 0.283 251 S C 0.689 175.346 174.600 0.095 0.000 1.161 251 S CA -0.455 57.781 58.200 0.059 0.000 0.999 251 S CB 1.146 64.384 63.200 0.064 0.000 1.039 251 S HN 0.752 nan 8.310 nan 0.000 0.548 252 F N 1.483 121.418 119.950 -0.025 0.000 2.091 252 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 252 F C 2.420 178.183 175.800 -0.062 0.000 1.103 252 F CA 2.183 60.157 58.000 -0.044 0.000 1.228 252 F CB -0.541 38.439 39.000 -0.032 0.000 0.984 252 F HN 0.715 nan 8.300 nan 0.000 0.477 253 E N 0.558 120.738 120.200 -0.032 0.000 2.065 253 E HA -0.252 4.096 4.350 -0.002 0.000 0.201 253 E C 1.947 178.461 176.600 -0.143 0.000 1.016 253 E CA 1.864 58.192 56.400 -0.120 0.000 0.818 253 E CB -0.662 29.030 29.700 -0.012 0.000 0.749 253 E HN 0.468 nan 8.360 nan 0.000 0.453 254 D N 0.422 120.785 120.400 -0.061 0.000 2.123 254 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 254 D C 2.045 178.322 176.300 -0.039 0.000 0.992 254 D CA 0.535 54.519 54.000 -0.027 0.000 0.833 254 D CB -0.438 40.369 40.800 0.011 0.000 0.954 254 D HN 0.072 nan 8.370 nan 0.000 0.455 255 L N 0.629 121.795 121.223 -0.095 0.000 1.970 255 L HA -0.141 4.197 4.340 -0.002 0.000 0.212 255 L C 2.260 178.979 176.870 -0.251 0.000 1.071 255 L CA 1.497 56.278 54.840 -0.099 0.000 0.751 255 L CB -0.703 41.283 42.059 -0.120 0.000 0.889 255 L HN 0.056 nan 8.230 nan 0.000 0.432 256 L N -0.446 120.453 121.223 -0.540 0.000 2.043 256 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 256 L C 2.341 179.033 176.870 -0.297 0.000 1.075 256 L CA 1.517 55.920 54.840 -0.729 0.000 0.752 256 L CB -0.897 40.653 42.059 -0.847 0.000 0.891 256 L HN 0.425 nan 8.230 nan 0.000 0.432 257 N N -0.819 117.770 118.700 -0.185 0.000 2.188 257 N HA -0.203 4.536 4.740 -0.002 0.000 0.184 257 N C 1.835 177.313 175.510 -0.053 0.000 1.018 257 N CA 1.249 54.238 53.050 -0.101 0.000 0.858 257 N CB -0.361 38.088 38.487 -0.064 0.000 0.989 257 N HN 0.456 nan 8.380 nan 0.000 0.426 258 H N 0.906 119.924 119.070 -0.086 0.000 2.389 258 H HA 0.101 4.656 4.556 -0.002 0.000 0.299 258 H C 2.059 177.327 175.328 -0.099 0.000 1.081 258 H CA 1.194 57.227 56.048 -0.024 0.000 1.345 258 H CB -0.271 29.529 29.762 0.063 0.000 1.393 258 H HN 0.075 nan 8.280 nan 0.000 0.520 259 L N 0.055 121.106 121.223 -0.288 0.000 2.056 259 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 259 L C 2.491 179.261 176.870 -0.166 0.000 1.078 259 L CA 1.556 56.214 54.840 -0.304 0.000 0.749 259 L CB -0.385 41.623 42.059 -0.086 0.000 0.901 259 L HN 0.411 nan 8.230 nan 0.000 0.433 260 E N 0.051 120.146 120.200 -0.176 0.000 2.038 260 E HA -0.295 4.054 4.350 -0.002 0.000 0.195 260 E C 1.757 178.165 176.600 -0.319 0.000 1.000 260 E CA 1.785 57.885 56.400 -0.500 0.000 0.803 260 E CB -0.155 29.105 29.700 -0.734 0.000 0.750 260 E HN 0.411 nan 8.360 nan 0.000 0.448 261 D N 0.427 120.667 120.400 -0.266 0.000 2.092 261 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 261 D C 1.950 178.041 176.300 -0.349 0.000 0.994 261 D CA 0.830 54.714 54.000 -0.193 0.000 0.828 261 D CB -0.145 40.629 40.800 -0.044 0.000 0.963 261 D HN 0.031 nan 8.370 nan 0.000 0.450 262 L N 0.063 120.917 121.223 -0.614 0.000 1.971 262 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 262 L C 2.383 178.862 176.870 -0.652 0.000 1.072 262 L CA 1.701 55.922 54.840 -1.031 0.000 0.758 262 L CB -0.865 40.645 42.059 -0.916 0.000 0.889 262 L HN 0.072 nan 8.230 nan 0.000 0.433 263 V N -1.080 118.632 119.914 -0.338 0.000 2.261 263 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 263 V C 2.641 178.645 176.094 -0.150 0.000 1.047 263 V CA 1.929 64.131 62.300 -0.164 0.000 1.015 263 V CB -0.900 30.920 31.823 -0.004 0.000 0.642 263 V HN 0.674 nan 8.190 nan 0.000 0.446 264 C N -0.187 119.054 119.300 -0.098 0.000 2.425 264 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 264 C C 2.975 177.894 174.990 -0.119 0.000 1.280 264 C CA 1.655 60.637 59.018 -0.061 0.000 1.744 264 C CB -1.262 26.449 27.740 -0.049 0.000 1.989 264 C HN 0.651 nan 8.230 nan 0.000 0.491 265 T N 0.682 115.125 114.554 -0.185 0.000 2.770 265 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 265 T C 1.864 176.442 174.700 -0.204 0.000 1.039 265 T CA 1.455 63.467 62.100 -0.146 0.000 1.142 265 T CB -0.284 68.553 68.868 -0.052 0.000 0.868 265 T HN 0.339 nan 8.240 nan 0.000 0.435 266 V N 1.889 121.581 119.914 -0.370 0.000 2.427 266 V HA -0.107 4.012 4.120 -0.002 0.000 0.248 266 V C 2.464 178.359 176.094 -0.331 0.000 1.051 266 V CA 1.077 63.114 62.300 -0.440 0.000 1.048 266 V CB -0.580 30.684 31.823 -0.932 0.000 0.666 266 V HN 0.405 nan 8.190 nan 0.000 0.456 267 I N 0.198 120.621 120.570 -0.244 0.000 2.202 267 I HA -0.160 4.009 4.170 -0.002 0.000 0.242 267 I C 2.309 178.353 176.117 -0.121 0.000 1.091 267 I CA 1.514 62.740 61.300 -0.122 0.000 1.368 267 I CB -1.343 36.657 38.000 -0.000 0.000 1.058 267 I HN 0.307 nan 8.210 nan 0.000 0.410 268 D N 1.173 121.506 120.400 -0.112 0.000 2.133 268 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 268 D C 1.907 178.119 176.300 -0.146 0.000 0.997 268 D CA 1.179 55.118 54.000 -0.101 0.000 0.840 268 D CB -0.299 40.455 40.800 -0.076 0.000 0.947 268 D HN 0.267 nan 8.370 nan 0.000 0.452 269 N N -0.047 118.535 118.700 -0.198 0.000 2.084 269 N HA -0.102 4.637 4.740 -0.002 0.000 0.190 269 N C 2.019 177.218 175.510 -0.518 0.000 1.030 269 N CA 0.441 53.312 53.050 -0.298 0.000 0.849 269 N CB -0.623 37.703 38.487 -0.268 0.000 1.012 269 N HN 0.069 nan 8.380 nan 0.000 0.423 270 V N 1.411 121.007 119.914 -0.530 0.000 2.392 270 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 270 V C 2.267 178.272 176.094 -0.149 0.000 1.059 270 V CA 1.281 63.339 62.300 -0.404 0.000 1.051 270 V CB -0.363 31.353 31.823 -0.177 0.000 0.658 270 V HN 0.310 nan 8.190 nan 0.000 0.455 271 M N -0.566 118.950 119.600 -0.139 0.000 2.254 271 M HA 0.004 4.483 4.480 -0.002 0.000 0.265 271 M C 2.344 178.582 176.300 -0.104 0.000 1.066 271 M CA 1.735 56.983 55.300 -0.087 0.000 1.123 271 M CB -1.170 31.383 32.600 -0.079 0.000 1.388 271 M HN 0.401 nan 8.290 nan 0.000 0.425 272 A N -0.368 122.370 122.820 -0.136 0.000 2.125 272 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 272 A C 2.224 179.719 177.584 -0.148 0.000 1.156 272 A CA 1.307 53.271 52.037 -0.122 0.000 0.671 272 A CB -0.420 18.514 19.000 -0.109 0.000 0.794 272 A HN 0.331 nan 8.150 nan 0.000 0.459 273 V N -2.136 117.649 119.914 -0.215 0.000 3.151 273 V HA 0.076 4.195 4.120 -0.002 0.000 0.241 273 V C 1.319 177.111 176.094 -0.505 0.000 1.173 273 V CA 0.766 62.843 62.300 -0.372 0.000 1.154 273 V CB -0.425 31.120 31.823 -0.463 0.000 0.898 273 V HN 0.690 nan 8.190 nan 0.000 0.473 274 H N -0.294 118.736 119.070 -0.066 0.000 2.785 274 H HA 0.312 4.867 4.556 -0.002 0.000 0.268 274 H C 2.016 177.301 175.328 -0.071 0.000 1.153 274 H CA 0.671 56.687 56.048 -0.055 0.000 1.111 274 H CB 0.587 30.326 29.762 -0.038 0.000 1.633 274 H HN 0.386 nan 8.280 nan 0.000 0.576 275 G N 1.761 110.557 108.800 -0.007 0.000 2.556 275 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 275 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 275 G C 1.287 176.162 174.900 -0.041 0.000 1.156 275 G CA 1.257 46.335 45.100 -0.037 0.000 0.766 275 G HN 0.296 nan 8.290 nan 0.000 0.583 276 D N 0.253 120.629 120.400 -0.041 0.000 2.084 276 D HA -0.073 4.566 4.640 -0.002 0.000 0.194 276 D C 2.266 178.539 176.300 -0.045 0.000 0.990 276 D CA 1.271 55.242 54.000 -0.049 0.000 0.826 276 D CB -0.324 40.446 40.800 -0.050 0.000 0.971 276 D HN 0.402 nan 8.370 nan 0.000 0.453 277 K N 0.525 120.911 120.400 -0.023 0.000 2.103 277 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 277 K C 2.209 178.777 176.600 -0.053 0.000 1.048 277 K CA 0.835 57.104 56.287 -0.029 0.000 0.930 277 K CB -0.114 32.392 32.500 0.010 0.000 0.716 277 K HN 0.088 nan 8.250 nan 0.000 0.444 278 I N 0.142 120.685 120.570 -0.045 0.000 2.233 278 I HA -0.217 3.951 4.170 -0.002 0.000 0.243 278 I C 2.426 178.484 176.117 -0.098 0.000 1.093 278 I CA 1.066 62.320 61.300 -0.078 0.000 1.380 278 I CB -0.181 37.775 38.000 -0.072 0.000 1.067 278 I HN 0.156 nan 8.210 nan 0.000 0.413 279 R N 0.623 121.066 120.500 -0.094 0.000 2.189 279 R HA -0.150 4.189 4.340 -0.002 0.000 0.223 279 R C 2.240 178.478 176.300 -0.104 0.000 1.092 279 R CA 0.906 56.941 56.100 -0.109 0.000 0.989 279 R CB -0.055 30.183 30.300 -0.103 0.000 0.876 279 R HN 0.253 nan 8.270 nan 0.000 0.457 280 K N 0.720 121.067 120.400 -0.087 0.000 2.103 280 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 280 K C 1.932 178.492 176.600 -0.067 0.000 1.052 280 K CA 1.331 57.570 56.287 -0.079 0.000 0.945 280 K CB 0.157 32.614 32.500 -0.071 0.000 0.722 280 K HN 0.187 nan 8.250 nan 0.000 0.443 281 M N -1.220 118.339 119.600 -0.067 0.000 2.502 281 M HA 0.150 4.629 4.480 -0.002 0.000 0.243 281 M C 0.153 176.431 176.300 -0.037 0.000 1.130 281 M CA 0.546 55.825 55.300 -0.034 0.000 1.055 281 M CB 0.392 32.958 32.600 -0.058 0.000 1.457 281 M HN -0.172 nan 8.290 nan 0.000 0.488 282 N N 1.500 120.150 118.700 -0.083 0.000 2.727 282 N HA 0.343 5.081 4.740 -0.002 0.000 0.252 282 N C -2.553 172.876 175.510 -0.136 0.000 1.283 282 N CA -1.614 51.374 53.050 -0.104 0.000 0.782 282 N CB 1.329 39.719 38.487 -0.162 0.000 1.199 282 N HN -0.116 nan 8.380 nan 0.000 0.520 283 P HA -0.001 nan 4.420 nan 0.000 0.217 283 P C 0.191 177.287 177.300 -0.340 0.000 1.151 283 P CA 1.281 64.212 63.100 -0.281 0.000 0.828 283 P CB 0.209 31.670 31.700 -0.398 0.000 0.788 284 H N -1.698 117.317 119.070 -0.092 0.000 2.536 284 H HA 0.172 4.727 4.556 -0.002 0.000 0.276 284 H C 0.560 175.818 175.328 -0.116 0.000 1.019 284 H CA -0.609 55.387 56.048 -0.087 0.000 1.159 284 H CB -0.746 28.974 29.762 -0.069 0.000 1.373 284 H HN 0.047 nan 8.280 nan 0.000 0.584 285 L N 1.731 122.892 121.223 -0.104 0.000 2.490 285 L HA 0.262 4.601 4.340 -0.002 0.000 0.274 285 L C 0.333 177.136 176.870 -0.112 0.000 1.201 285 L CA 0.325 55.047 54.840 -0.196 0.000 0.869 285 L CB 0.007 41.895 42.059 -0.285 0.000 1.123 285 L HN 0.193 nan 8.230 nan 0.000 0.484 286 K N 6.404 126.762 120.400 -0.071 0.000 2.450 286 K HA 0.542 4.860 4.320 -0.002 0.000 0.257 286 K C -0.846 175.791 176.600 0.061 0.000 0.953 286 K CA -0.486 55.803 56.287 0.003 0.000 0.844 286 K CB 0.638 33.158 32.500 0.034 0.000 1.103 286 K HN 0.696 nan 8.250 nan 0.000 0.429 287 L N 3.957 125.200 121.223 0.034 0.000 2.416 287 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 287 L C -1.484 175.436 176.870 0.083 0.000 1.161 287 L CA -1.788 53.098 54.840 0.076 0.000 0.845 287 L CB 1.272 43.346 42.059 0.025 0.000 1.119 287 L HN 0.625 nan 8.230 nan 0.000 0.464 288 P HA 0.010 nan 4.420 nan 0.000 0.268 288 P C -0.231 177.138 177.300 0.115 0.000 1.282 288 P CA -0.124 62.989 63.100 0.022 0.000 0.880 288 P CB 0.486 32.138 31.700 -0.080 0.000 0.971 289 T N 3.602 118.209 114.554 0.087 0.000 2.851 289 T HA 0.167 4.516 4.350 -0.002 0.000 0.298 289 T C 0.245 175.047 174.700 0.169 0.000 0.977 289 T CA -0.450 61.705 62.100 0.093 0.000 1.126 289 T CB 0.225 69.120 68.868 0.044 0.000 0.916 289 T HN 0.303 nan 8.240 nan 0.000 0.529 290 R N 4.189 124.739 120.500 0.084 0.000 2.404 290 R HA 0.516 4.854 4.340 -0.002 0.000 0.291 290 R C -1.944 174.342 176.300 -0.025 0.000 1.025 290 R CA -1.583 54.503 56.100 -0.024 0.000 0.991 290 R CB 0.655 30.874 30.300 -0.136 0.000 1.053 290 R HN 0.539 nan 8.270 nan 0.000 0.479 291 P HA 0.253 nan 4.420 nan 0.000 0.282 291 P C -1.024 176.306 177.300 0.050 0.000 1.259 291 P CA -0.411 62.620 63.100 -0.115 0.000 0.826 291 P CB 0.577 32.229 31.700 -0.079 0.000 1.064 292 F N 0.134 119.998 119.950 -0.144 0.000 2.410 292 F HA 0.314 4.840 4.527 -0.002 0.000 0.334 292 F C 1.507 177.209 175.800 -0.163 0.000 1.134 292 F CA -1.255 56.591 58.000 -0.256 0.000 1.227 292 F CB 0.072 38.702 39.000 -0.616 0.000 1.194 292 F HN 0.309 nan 8.300 nan 0.000 0.571 293 K N 2.249 122.666 120.400 0.027 0.000 2.436 293 K HA 0.185 4.504 4.320 -0.002 0.000 0.275 293 K C -0.360 176.260 176.600 0.033 0.000 0.999 293 K CA -0.067 56.219 56.287 -0.002 0.000 0.980 293 K CB 0.548 33.009 32.500 -0.066 0.000 0.919 293 K HN 0.650 nan 8.250 nan 0.000 0.484 294 R N 3.494 124.035 120.500 0.068 0.000 2.711 294 R HA 0.535 4.873 4.340 -0.002 0.000 0.284 294 R C -0.827 175.505 176.300 0.054 0.000 0.968 294 R CA -0.928 55.241 56.100 0.114 0.000 0.924 294 R CB 1.757 32.146 30.300 0.148 0.000 1.162 294 R HN 0.590 nan 8.270 nan 0.000 0.465 295 M N 1.157 120.785 119.600 0.047 0.000 2.265 295 M HA 0.181 4.660 4.480 -0.002 0.000 0.262 295 M C -1.205 175.086 176.300 -0.015 0.000 1.026 295 M CA -0.301 54.996 55.300 -0.005 0.000 0.987 295 M CB 2.402 34.959 32.600 -0.072 0.000 1.937 295 M HN 0.598 nan 8.290 nan 0.000 0.481 296 T N 2.979 117.541 114.554 0.014 0.000 2.903 296 T HA 0.003 4.352 4.350 -0.002 0.000 0.314 296 T C 0.662 175.302 174.700 -0.100 0.000 1.078 296 T CA 0.042 62.155 62.100 0.022 0.000 1.114 296 T CB 0.459 69.377 68.868 0.084 0.000 0.987 296 T HN 0.694 nan 8.240 nan 0.000 0.548 297 Y N 1.986 122.090 120.300 -0.326 0.000 2.193 297 Y HA -0.164 4.385 4.550 -0.002 0.000 0.285 297 Y C 2.368 178.115 175.900 -0.255 0.000 1.166 297 Y CA 1.759 59.600 58.100 -0.432 0.000 1.181 297 Y CB -0.809 37.303 38.460 -0.580 0.000 0.976 297 Y HN 0.740 nan 8.280 nan 0.000 0.520 298 A N 0.500 123.237 122.820 -0.139 0.000 1.892 298 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 298 A C 2.015 179.521 177.584 -0.130 0.000 1.188 298 A CA 2.181 54.160 52.037 -0.096 0.000 0.631 298 A CB -0.994 18.090 19.000 0.139 0.000 0.822 298 A HN 0.591 nan 8.150 nan 0.000 0.447 299 D N -0.078 120.274 120.400 -0.080 0.000 2.117 299 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 299 D C 2.253 178.508 176.300 -0.075 0.000 0.987 299 D CA 1.522 55.496 54.000 -0.042 0.000 0.829 299 D CB -0.467 40.322 40.800 -0.019 0.000 0.961 299 D HN 0.443 nan 8.370 nan 0.000 0.460 300 A N 1.221 123.927 122.820 -0.189 0.000 1.902 300 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 300 A C 2.223 179.661 177.584 -0.243 0.000 1.181 300 A CA 0.869 52.775 52.037 -0.218 0.000 0.623 300 A CB -0.467 18.355 19.000 -0.296 0.000 0.818 300 A HN 0.126 nan 8.150 nan 0.000 0.443 301 I N -0.214 120.118 120.570 -0.396 0.000 2.226 301 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 301 I C 2.374 178.436 176.117 -0.092 0.000 1.100 301 I CA 1.628 62.730 61.300 -0.331 0.000 1.374 301 I CB -1.025 36.728 38.000 -0.412 0.000 1.057 301 I HN 0.386 nan 8.210 nan 0.000 0.413 302 K N -0.151 120.223 120.400 -0.043 0.000 2.155 302 K HA -0.212 4.106 4.320 -0.002 0.000 0.203 302 K C 2.298 178.941 176.600 0.071 0.000 1.052 302 K CA 0.996 57.297 56.287 0.024 0.000 0.948 302 K CB -0.166 32.353 32.500 0.031 0.000 0.728 302 K HN 0.192 nan 8.250 nan 0.000 0.448 303 Y N 0.816 121.113 120.300 -0.006 0.000 2.181 303 Y HA -0.322 4.227 4.550 -0.002 0.000 0.288 303 Y C 2.291 178.275 175.900 0.142 0.000 1.146 303 Y CA 1.557 59.709 58.100 0.086 0.000 1.164 303 Y CB -0.279 38.193 38.460 0.020 0.000 0.982 303 Y HN 0.102 nan 8.280 nan 0.000 0.515 304 C N 0.523 119.928 119.300 0.176 0.000 2.453 304 C HA -0.158 4.300 4.460 -0.002 0.000 0.277 304 C C 2.392 177.446 174.990 0.106 0.000 1.262 304 C CA 1.313 60.423 59.018 0.152 0.000 1.718 304 C CB -1.224 26.602 27.740 0.144 0.000 2.031 304 C HN 0.612 nan 8.230 nan 0.000 0.480 305 N N 1.362 120.113 118.700 0.085 0.000 2.309 305 N HA -0.090 4.649 4.740 -0.002 0.000 0.182 305 N C 1.037 176.527 175.510 -0.034 0.000 1.018 305 N CA 1.292 54.372 53.050 0.049 0.000 0.876 305 N CB -0.481 38.037 38.487 0.052 0.000 0.972 305 N HN 0.570 nan 8.380 nan 0.000 0.434 306 D N -0.440 119.897 120.400 -0.106 0.000 2.149 306 D HA -0.029 4.610 4.640 -0.002 0.000 0.206 306 D C 0.997 177.078 176.300 -0.366 0.000 0.967 306 D CA 1.112 54.955 54.000 -0.261 0.000 0.848 306 D CB -0.392 40.184 40.800 -0.374 0.000 0.998 306 D HN 0.429 nan 8.370 nan 0.000 0.474 307 H N -0.894 118.036 119.070 -0.232 0.000 2.524 307 H HA 0.392 4.947 4.556 -0.002 0.000 0.280 307 H C 1.022 176.294 175.328 -0.092 0.000 1.018 307 H CA 0.433 56.355 56.048 -0.210 0.000 1.165 307 H CB 0.340 29.876 29.762 -0.376 0.000 1.411 307 H HN 0.154 nan 8.280 nan 0.000 0.569 308 G N 1.207 110.020 108.800 0.021 0.000 2.198 308 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.257 308 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.257 308 G C 0.026 174.972 174.900 0.078 0.000 1.042 308 G CA -0.032 45.091 45.100 0.037 0.000 0.791 308 G HN 0.410 nan 8.290 nan 0.000 0.502 309 I N 0.338 120.985 120.570 0.128 0.000 2.308 309 I HA 0.505 4.674 4.170 -0.002 0.000 0.293 309 I C 1.113 177.383 176.117 0.256 0.000 1.078 309 I CA -0.272 61.139 61.300 0.185 0.000 1.292 309 I CB 0.277 38.408 38.000 0.218 0.000 1.423 309 I HN 0.312 nan 8.210 nan 0.000 0.493 310 L N 5.477 126.781 121.223 0.137 0.000 2.360 310 L HA 0.494 4.832 4.340 -0.002 0.000 0.271 310 L C 0.583 177.337 176.870 -0.193 0.000 1.057 310 L CA -0.843 53.986 54.840 -0.018 0.000 0.803 310 L CB 0.880 42.913 42.059 -0.044 0.000 1.207 310 L HN 0.645 nan 8.230 nan 0.000 0.445 311 N N 1.884 120.186 118.700 -0.664 0.000 3.050 311 N HA 0.330 5.069 4.740 -0.002 0.000 0.289 311 N C 0.921 176.248 175.510 -0.306 0.000 1.209 311 N CA 0.814 53.394 53.050 -0.784 0.000 1.154 311 N CB -0.364 37.391 38.487 -1.221 0.000 1.444 311 N HN 1.253 nan 8.380 nan 0.000 0.529 312 K N 0.128 120.438 120.400 -0.149 0.000 3.069 312 K HA -0.229 4.090 4.320 -0.002 0.000 0.267 312 K C 0.813 177.367 176.600 -0.077 0.000 1.082 312 K CA 2.782 59.023 56.287 -0.077 0.000 0.782 312 K CB -2.696 29.769 32.500 -0.058 0.000 1.230 312 K HN 1.006 nan 8.250 nan 0.000 0.488 313 D N -2.575 117.771 120.400 -0.090 0.000 1.938 313 D HA -0.069 4.570 4.640 -0.002 0.000 0.258 313 D C 0.424 176.669 176.300 -0.091 0.000 0.662 313 D CA 1.180 55.139 54.000 -0.069 0.000 1.381 313 D CB -1.321 39.448 40.800 -0.051 0.000 1.413 313 D HN 1.427 nan 8.370 nan 0.000 0.763 314 K N 1.995 122.320 120.400 -0.126 0.000 2.270 314 K HA 0.502 4.821 4.320 -0.002 0.000 0.276 314 K C -2.578 173.904 176.600 -0.197 0.000 1.023 314 K CA -0.894 55.315 56.287 -0.129 0.000 0.955 314 K CB 1.466 33.895 32.500 -0.118 0.000 0.975 314 K HN 0.339 nan 8.250 nan 0.000 0.471 315 P HA 0.009 nan 4.420 nan 0.000 0.275 315 P C -0.642 176.607 177.300 -0.085 0.000 1.228 315 P CA 0.014 63.070 63.100 -0.072 0.000 0.786 315 P CB 0.351 32.059 31.700 0.013 0.000 0.927 316 F N -0.153 119.807 119.950 0.017 0.000 2.490 316 F HA 0.373 4.899 4.527 -0.002 0.000 0.336 316 F C 1.592 177.411 175.800 0.033 0.000 1.178 316 F CA 0.838 58.852 58.000 0.023 0.000 1.301 316 F CB -0.061 38.941 39.000 0.004 0.000 1.175 316 F HN 0.354 nan 8.300 nan 0.000 0.593 317 E N 1.443 121.794 120.200 0.252 0.000 2.266 317 E HA 0.279 4.627 4.350 -0.002 0.000 0.268 317 E C -1.539 175.214 176.600 0.255 0.000 0.879 317 E CA -1.112 55.411 56.400 0.205 0.000 0.762 317 E CB 0.883 30.673 29.700 0.150 0.000 1.199 317 E HN 0.641 nan 8.360 nan 0.000 0.422 318 Y N 1.424 121.811 120.300 0.146 0.000 2.849 318 Y HA 0.232 4.781 4.550 -0.002 0.000 0.362 318 Y C 1.590 177.631 175.900 0.235 0.000 1.320 318 Y CA 2.238 60.459 58.100 0.201 0.000 1.678 318 Y CB -0.262 38.286 38.460 0.147 0.000 1.220 318 Y HN 1.034 nan 8.280 nan 0.000 0.518 319 G N 1.675 110.658 108.800 0.306 0.000 2.797 319 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.195 319 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.195 319 G C 0.026 175.051 174.900 0.210 0.000 1.026 319 G CA -0.252 44.990 45.100 0.236 0.000 0.759 319 G HN 0.842 nan 8.290 nan 0.000 0.475 320 E N 1.294 121.658 120.200 0.272 0.000 2.299 320 E HA 0.494 4.843 4.350 -0.002 0.000 0.272 320 E C 0.126 176.927 176.600 0.335 0.000 1.043 320 E CA 0.878 57.448 56.400 0.284 0.000 0.895 320 E CB -0.696 29.210 29.700 0.344 0.000 1.011 320 E HN 1.485 nan 8.360 nan 0.000 0.432 321 D N 1.792 122.334 120.400 0.236 0.000 2.389 321 D HA 0.484 5.123 4.640 -0.002 0.000 0.247 321 D C 0.190 176.640 176.300 0.250 0.000 1.128 321 D CA -0.305 53.817 54.000 0.203 0.000 0.884 321 D CB 0.348 41.200 40.800 0.085 0.000 1.194 321 D HN 0.622 nan 8.370 nan 0.000 0.441 322 I N 2.315 122.997 120.570 0.187 0.000 2.301 322 I HA 0.236 4.404 4.170 -0.002 0.000 0.292 322 I C 1.157 177.352 176.117 0.130 0.000 1.046 322 I CA -0.525 60.851 61.300 0.127 0.000 1.282 322 I CB 0.890 38.849 38.000 -0.069 0.000 1.409 322 I HN 0.558 nan 8.210 nan 0.000 0.484 323 S N 3.626 119.427 115.700 0.168 0.000 2.641 323 S HA 0.259 4.728 4.470 -0.002 0.000 0.261 323 S C 1.428 176.085 174.600 0.095 0.000 1.257 323 S CA 0.009 58.277 58.200 0.113 0.000 0.983 323 S CB 1.001 64.267 63.200 0.109 0.000 0.990 323 S HN 0.685 nan 8.310 nan 0.000 0.572 324 E N 0.386 120.634 120.200 0.080 0.000 2.160 324 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 324 E C 2.246 178.876 176.600 0.050 0.000 0.991 324 E CA 2.104 58.538 56.400 0.057 0.000 0.810 324 E CB -1.808 27.930 29.700 0.063 0.000 0.742 324 E HN 0.892 nan 8.360 nan 0.000 0.466 325 K N 0.873 121.314 120.400 0.067 0.000 1.985 325 K HA -0.058 4.261 4.320 -0.002 0.000 0.210 325 K C 0.861 177.507 176.600 0.076 0.000 1.047 325 K CA 1.629 57.954 56.287 0.063 0.000 0.932 325 K CB -1.885 30.654 32.500 0.066 0.000 0.716 325 K HN 0.557 nan 8.250 nan 0.000 0.439 326 P HA -0.131 nan 4.420 nan 0.000 0.216 326 P C 0.988 178.332 177.300 0.074 0.000 1.153 326 P CA 1.127 64.309 63.100 0.137 0.000 0.844 326 P CB -0.032 31.833 31.700 0.275 0.000 0.787 327 E N 0.049 120.280 120.200 0.052 0.000 2.082 327 E HA -0.310 4.039 4.350 -0.002 0.000 0.215 327 E C 2.523 179.122 176.600 -0.002 0.000 1.048 327 E CA 2.753 59.160 56.400 0.013 0.000 0.869 327 E CB -0.437 29.274 29.700 0.018 0.000 0.773 327 E HN 0.115 nan 8.360 nan 0.000 0.466 328 R N 1.178 121.681 120.500 0.004 0.000 2.105 328 R HA -0.229 4.110 4.340 -0.002 0.000 0.239 328 R C 1.927 178.229 176.300 0.002 0.000 1.135 328 R CA 2.207 58.304 56.100 -0.006 0.000 0.967 328 R CB -1.384 28.915 30.300 -0.002 0.000 0.861 328 R HN 0.391 nan 8.270 nan 0.000 0.442 329 Q N -0.575 119.239 119.800 0.023 0.000 1.975 329 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 329 Q C 2.407 178.427 176.000 0.032 0.000 0.990 329 Q CA 2.260 58.084 55.803 0.035 0.000 0.845 329 Q CB -0.198 28.577 28.738 0.062 0.000 0.913 329 Q HN 0.678 nan 8.270 nan 0.000 0.420 330 M N -0.092 119.531 119.600 0.039 0.000 2.082 330 M HA -0.203 4.276 4.480 -0.002 0.000 0.258 330 M C 1.804 178.056 176.300 -0.080 0.000 1.069 330 M CA 2.235 57.549 55.300 0.022 0.000 1.102 330 M CB -0.186 32.408 32.600 -0.009 0.000 1.336 330 M HN 0.245 nan 8.290 nan 0.000 0.404 331 T N 0.139 114.643 114.554 -0.083 0.000 2.867 331 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 331 T C 1.060 175.708 174.700 -0.087 0.000 1.057 331 T CA 1.688 63.719 62.100 -0.114 0.000 1.136 331 T CB -0.466 68.341 68.868 -0.102 0.000 0.874 331 T HN 0.462 nan 8.240 nan 0.000 0.466 332 D N 0.773 121.147 120.400 -0.045 0.000 2.183 332 D HA -0.006 4.633 4.640 -0.002 0.000 0.203 332 D C 2.286 178.570 176.300 -0.026 0.000 0.969 332 D CA 0.654 54.639 54.000 -0.026 0.000 0.842 332 D CB -0.066 40.729 40.800 -0.008 0.000 0.957 332 D HN 0.459 nan 8.370 nan 0.000 0.484 333 E N 0.232 120.423 120.200 -0.016 0.000 2.031 333 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 333 E C 2.253 178.836 176.600 -0.028 0.000 0.994 333 E CA 0.650 57.049 56.400 -0.002 0.000 0.800 333 E CB -0.081 29.648 29.700 0.048 0.000 0.752 333 E HN 0.322 nan 8.360 nan 0.000 0.447 334 I N 0.021 120.539 120.570 -0.086 0.000 2.286 334 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 334 I C 1.891 177.951 176.117 -0.096 0.000 1.115 334 I CA 1.100 62.320 61.300 -0.133 0.000 1.392 334 I CB -0.403 37.425 38.000 -0.287 0.000 1.065 334 I HN 0.354 nan 8.210 nan 0.000 0.418 335 G N 0.611 109.359 108.800 -0.088 0.000 2.179 335 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 335 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 335 G C 0.381 175.241 174.900 -0.066 0.000 0.977 335 G CA 0.287 45.352 45.100 -0.057 0.000 0.641 335 G HN 0.578 nan 8.290 nan 0.000 0.533 336 C N -1.487 117.748 119.300 -0.109 0.000 2.822 336 C HA 0.975 5.433 4.460 -0.002 0.000 0.341 336 C C -2.116 172.734 174.990 -0.233 0.000 1.301 336 C CA -2.227 56.708 59.018 -0.138 0.000 1.706 336 C CB 1.938 29.607 27.740 -0.118 0.000 2.178 336 C HN 0.281 nan 8.230 nan 0.000 0.481 337 P HA 0.417 nan 4.420 nan 0.000 0.271 337 P C -0.989 176.016 177.300 -0.492 0.000 1.218 337 P CA 0.461 63.215 63.100 -0.578 0.000 0.780 337 P CB 0.434 31.490 31.700 -1.073 0.000 0.901 338 I N 2.393 122.695 120.570 -0.447 0.000 2.548 338 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 338 I C -0.309 175.695 176.117 -0.189 0.000 1.103 338 I CA -0.854 60.280 61.300 -0.277 0.000 1.049 338 I CB 1.350 39.236 38.000 -0.190 0.000 1.232 338 I HN 0.079 nan 8.210 nan 0.000 0.429 339 F N 6.040 125.977 119.950 -0.022 0.000 2.472 339 F HA 0.303 4.828 4.527 -0.002 0.000 0.364 339 F C 0.486 176.276 175.800 -0.016 0.000 1.090 339 F CA -0.304 57.698 58.000 0.002 0.000 1.188 339 F CB 0.806 39.814 39.000 0.014 0.000 1.105 339 F HN 0.375 nan 8.300 nan 0.000 0.536 340 M N 6.996 126.725 119.600 0.214 0.000 2.101 340 M HA 0.543 5.022 4.480 -0.002 0.000 0.340 340 M C -0.814 175.497 176.300 0.018 0.000 1.057 340 M CA -0.275 55.060 55.300 0.058 0.000 0.984 340 M CB 0.472 33.112 32.600 0.066 0.000 1.560 340 M HN 0.577 nan 8.290 nan 0.000 0.435 341 I N 0.077 120.585 120.570 -0.103 0.000 3.133 341 I HA 0.554 4.722 4.170 -0.002 0.000 0.311 341 I C -0.544 175.424 176.117 -0.248 0.000 1.072 341 I CA -0.906 60.320 61.300 -0.123 0.000 1.015 341 I CB 1.520 39.455 38.000 -0.107 0.000 1.233 341 I HN 0.752 nan 8.210 nan 0.000 0.473 342 H N 0.211 119.237 119.070 -0.073 0.000 2.750 342 H HA -0.143 4.412 4.556 -0.002 0.000 0.327 342 H C -1.082 174.161 175.328 -0.141 0.000 1.199 342 H CA 0.393 56.380 56.048 -0.103 0.000 1.149 342 H CB -1.812 27.910 29.762 -0.066 0.000 1.543 342 H HN 0.462 nan 8.280 nan 0.000 0.427 343 F N 1.022 120.969 119.950 -0.005 0.000 2.459 343 F HA 0.228 4.754 4.527 -0.002 0.000 0.346 343 F C -1.320 174.356 175.800 -0.208 0.000 1.128 343 F CA -1.767 56.114 58.000 -0.198 0.000 1.268 343 F CB 0.273 39.158 39.000 -0.192 0.000 1.161 343 F HN -0.002 nan 8.300 nan 0.000 0.583 344 P HA 0.095 nan 4.420 nan 0.000 0.272 344 P C 0.075 177.343 177.300 -0.053 0.000 1.223 344 P CA 0.116 63.172 63.100 -0.073 0.000 0.784 344 P CB 0.754 32.390 31.700 -0.107 0.000 0.923 345 S N 1.356 117.037 115.700 -0.033 0.000 2.356 345 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 345 S C 2.205 176.765 174.600 -0.066 0.000 1.032 345 S CA 2.023 60.191 58.200 -0.054 0.000 1.005 345 S CB -1.092 62.083 63.200 -0.043 0.000 0.867 345 S HN 0.622 nan 8.310 nan 0.000 0.449 346 K N 1.145 121.518 120.400 -0.045 0.000 2.211 346 K HA 0.096 4.415 4.320 -0.002 0.000 0.204 346 K C 1.857 178.419 176.600 -0.063 0.000 1.047 346 K CA 1.660 57.922 56.287 -0.042 0.000 0.935 346 K CB -0.846 31.646 32.500 -0.013 0.000 0.728 346 K HN 0.488 nan 8.250 nan 0.000 0.452 347 M N -0.557 118.990 119.600 -0.088 0.000 2.388 347 M HA 0.017 4.495 4.480 -0.002 0.000 0.265 347 M C 0.303 176.510 176.300 -0.155 0.000 1.088 347 M CA 0.948 56.177 55.300 -0.118 0.000 1.134 347 M CB 0.445 32.947 32.600 -0.164 0.000 1.384 347 M HN 0.097 nan 8.290 nan 0.000 0.447 348 K N -0.032 120.270 120.400 -0.162 0.000 2.288 348 K HA 0.562 4.881 4.320 -0.002 0.000 0.234 348 K C -0.601 175.859 176.600 -0.234 0.000 1.037 348 K CA -0.380 55.781 56.287 -0.210 0.000 0.914 348 K CB 1.008 33.391 32.500 -0.196 0.000 1.197 348 K HN 0.064 nan 8.250 nan 0.000 0.471 349 A N 0.493 123.098 122.820 -0.358 0.000 2.346 349 A HA 0.212 4.531 4.320 -0.002 0.000 0.252 349 A C 1.065 178.283 177.584 -0.609 0.000 1.089 349 A CA -0.031 51.696 52.037 -0.516 0.000 0.797 349 A CB -0.306 18.166 19.000 -0.880 0.000 1.047 349 A HN 0.721 nan 8.150 nan 0.000 0.494 350 F N 0.065 119.687 119.950 -0.547 0.000 2.234 350 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 350 F C 1.520 177.114 175.800 -0.344 0.000 1.087 350 F CA 1.432 59.204 58.000 -0.379 0.000 1.340 350 F CB -0.854 37.959 39.000 -0.313 0.000 1.031 350 F HN 0.597 nan 8.300 nan 0.000 0.500 351 Y N 0.056 119.519 120.300 -1.394 0.000 2.578 351 Y HA 0.317 4.866 4.550 -0.002 0.000 0.297 351 Y C 0.678 176.304 175.900 -0.457 0.000 1.176 351 Y CA -1.404 56.038 58.100 -1.096 0.000 1.315 351 Y CB -1.679 36.138 38.460 -1.072 0.000 1.031 351 Y HN 0.043 nan 8.280 nan 0.000 0.524 352 M N 2.199 121.638 119.600 -0.268 0.000 2.200 352 M HA 0.182 4.661 4.480 -0.002 0.000 0.355 352 M C 0.522 176.774 176.300 -0.080 0.000 1.283 352 M CA -0.159 55.094 55.300 -0.079 0.000 1.124 352 M CB 0.874 33.396 32.600 -0.131 0.000 1.625 352 M HN 0.362 nan 8.290 nan 0.000 0.463 353 S N 3.303 118.981 115.700 -0.036 0.000 2.603 353 S HA 0.408 4.877 4.470 -0.002 0.000 0.268 353 S C -0.096 174.482 174.600 -0.037 0.000 1.317 353 S CA -0.848 57.339 58.200 -0.021 0.000 1.012 353 S CB 1.076 64.300 63.200 0.039 0.000 0.926 353 S HN 0.490 nan 8.310 nan 0.000 0.539 354 K N 0.874 121.256 120.400 -0.029 0.000 2.148 354 K HA 0.506 4.825 4.320 -0.002 0.000 0.239 354 K C -0.340 176.239 176.600 -0.034 0.000 1.018 354 K CA -0.908 55.358 56.287 -0.036 0.000 0.923 354 K CB 0.431 32.911 32.500 -0.033 0.000 1.117 354 K HN 0.511 nan 8.250 nan 0.000 0.477 355 V N 3.349 123.238 119.914 -0.041 0.000 2.607 355 V HA 0.151 4.270 4.120 -0.002 0.000 0.289 355 V C -2.002 174.075 176.094 -0.028 0.000 1.053 355 V CA -1.664 60.608 62.300 -0.046 0.000 0.996 355 V CB 0.870 32.641 31.823 -0.086 0.000 0.995 355 V HN 0.642 nan 8.190 nan 0.000 0.476 356 P HA 0.295 nan 4.420 nan 0.000 0.265 356 P C 0.578 177.867 177.300 -0.018 0.000 1.222 356 P CA 1.247 64.349 63.100 0.002 0.000 0.767 356 P CB 0.771 32.487 31.700 0.027 0.000 0.801 357 G N 1.872 110.659 108.800 -0.022 0.000 2.680 357 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.222 357 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.222 357 G C 0.090 174.966 174.900 -0.040 0.000 1.460 357 G CA -0.074 45.007 45.100 -0.032 0.000 1.275 357 G HN 0.815 nan 8.290 nan 0.000 0.506 358 H N 2.199 121.233 119.070 -0.059 0.000 3.026 358 H HA 0.565 5.119 4.556 -0.002 0.000 0.289 358 H C -0.945 174.355 175.328 -0.046 0.000 1.022 358 H CA -0.122 55.893 56.048 -0.055 0.000 1.477 358 H CB 0.105 29.824 29.762 -0.072 0.000 1.510 358 H HN 0.500 nan 8.280 nan 0.000 0.535 359 P HA 0.017 nan 4.420 nan 0.000 0.264 359 P C 0.992 178.279 177.300 -0.023 0.000 1.259 359 P CA 0.695 63.778 63.100 -0.029 0.000 0.841 359 P CB 0.453 32.136 31.700 -0.028 0.000 1.232 360 D N -0.174 120.217 120.400 -0.014 0.000 2.317 360 D HA -0.040 4.599 4.640 -0.002 0.000 0.211 360 D C 0.423 176.731 176.300 0.014 0.000 0.966 360 D CA 0.397 54.397 54.000 0.001 0.000 0.876 360 D CB 0.013 40.820 40.800 0.012 0.000 0.927 360 D HN 0.186 nan 8.370 nan 0.000 0.519 361 L N 1.292 122.522 121.223 0.011 0.000 2.360 361 L HA 0.322 4.661 4.340 -0.002 0.000 0.271 361 L C 0.667 177.542 176.870 0.008 0.000 1.057 361 L CA -0.778 54.077 54.840 0.025 0.000 0.803 361 L CB 1.824 43.901 42.059 0.030 0.000 1.207 361 L HN -0.056 nan 8.230 nan 0.000 0.445 362 T N -2.546 112.021 114.554 0.021 0.000 2.943 362 T HA 0.300 4.649 4.350 -0.002 0.000 0.284 362 T C -0.074 174.587 174.700 -0.065 0.000 1.015 362 T CA -0.918 61.172 62.100 -0.018 0.000 1.042 362 T CB 1.428 70.282 68.868 -0.023 0.000 1.055 362 T HN 0.528 nan 8.240 nan 0.000 0.500 363 E N 2.012 122.108 120.200 -0.175 0.000 1.852 363 E HA 0.282 4.631 4.350 -0.002 0.000 0.276 363 E C -0.075 176.346 176.600 -0.297 0.000 1.163 363 E CA -0.435 55.655 56.400 -0.517 0.000 1.117 363 E CB -0.017 29.411 29.700 -0.452 0.000 1.124 363 E HN 0.713 nan 8.360 nan 0.000 0.458 364 S N 0.125 115.740 115.700 -0.141 0.000 2.566 364 S HA 0.645 5.114 4.470 -0.002 0.000 0.298 364 S C -0.597 174.211 174.600 0.345 0.000 1.083 364 S CA -0.898 57.413 58.200 0.183 0.000 0.978 364 S CB 2.420 65.753 63.200 0.222 0.000 1.073 364 S HN 0.127 nan 8.310 nan 0.000 0.491 365 V N 1.355 121.465 119.914 0.328 0.000 2.668 365 V HA 0.582 4.701 4.120 -0.002 0.000 0.304 365 V C -2.129 174.117 176.094 0.254 0.000 1.071 365 V CA -0.516 61.932 62.300 0.248 0.000 0.894 365 V CB 1.981 33.786 31.823 -0.029 0.000 1.008 365 V HN 1.028 nan 8.190 nan 0.000 0.425 366 D N 5.364 125.966 120.400 0.338 0.000 2.391 366 D HA 0.435 5.074 4.640 -0.002 0.000 0.245 366 D C -0.726 175.734 176.300 0.266 0.000 1.069 366 D CA -0.100 54.057 54.000 0.261 0.000 0.831 366 D CB 2.091 43.043 40.800 0.254 0.000 1.204 366 D HN 0.482 nan 8.370 nan 0.000 0.503 367 L N 3.673 125.027 121.223 0.217 0.000 2.261 367 L HA 0.372 4.711 4.340 -0.002 0.000 0.289 367 L C -1.250 175.589 176.870 -0.051 0.000 1.059 367 L CA -0.190 54.734 54.840 0.141 0.000 0.816 367 L CB 0.063 42.204 42.059 0.137 0.000 1.191 367 L HN 0.296 nan 8.230 nan 0.000 0.431 368 L N 6.199 127.357 121.223 -0.108 0.000 2.295 368 L HA 0.555 4.894 4.340 -0.002 0.000 0.285 368 L C -0.153 176.546 176.870 -0.285 0.000 1.035 368 L CA -0.287 54.459 54.840 -0.156 0.000 0.806 368 L CB 1.475 43.476 42.059 -0.098 0.000 1.214 368 L HN 0.641 nan 8.230 nan 0.000 0.426 369 M N 4.571 123.978 119.600 -0.322 0.000 2.457 369 M HA 0.435 4.914 4.480 -0.002 0.000 0.300 369 M C -2.499 173.667 176.300 -0.224 0.000 1.141 369 M CA -1.784 53.273 55.300 -0.406 0.000 0.901 369 M CB 3.304 35.441 32.600 -0.772 0.000 1.687 369 M HN 0.241 nan 8.290 nan 0.000 0.449 370 P HA 0.099 nan 4.420 nan 0.000 0.264 370 P C 0.453 177.850 177.300 0.161 0.000 1.193 370 P CA 1.012 64.127 63.100 0.025 0.000 0.763 370 P CB 0.753 32.476 31.700 0.040 0.000 0.810 371 G N 2.478 111.337 108.800 0.099 0.000 2.604 371 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.205 371 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.205 371 G C 0.615 175.569 174.900 0.089 0.000 1.186 371 G CA 0.269 45.444 45.100 0.125 0.000 0.753 371 G HN 0.536 nan 8.290 nan 0.000 0.526 372 V N -1.161 118.809 119.914 0.092 0.000 3.570 372 V HA 0.654 4.773 4.120 -0.002 0.000 0.257 372 V C 1.954 178.019 176.094 -0.048 0.000 1.272 372 V CA 1.545 63.858 62.300 0.021 0.000 1.079 372 V CB -0.085 31.768 31.823 0.050 0.000 0.829 372 V HN 2.469 nan 8.190 nan 0.000 0.454 373 G N 1.238 109.997 108.800 -0.068 0.000 2.520 373 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.248 373 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.248 373 G C -0.088 174.747 174.900 -0.108 0.000 1.161 373 G CA 0.360 45.413 45.100 -0.079 0.000 0.946 373 G HN 0.904 nan 8.290 nan 0.000 0.565 374 E N 1.467 121.622 120.200 -0.076 0.000 2.299 374 E HA 0.401 4.750 4.350 -0.002 0.000 0.272 374 E C 1.683 178.234 176.600 -0.082 0.000 1.043 374 E CA 0.179 56.541 56.400 -0.063 0.000 0.895 374 E CB 0.125 29.812 29.700 -0.022 0.000 1.011 374 E HN 0.743 nan 8.360 nan 0.000 0.432 375 I N 1.573 122.086 120.570 -0.094 0.000 4.032 375 I HA 0.224 4.393 4.170 -0.002 0.000 0.313 375 I C -0.376 175.739 176.117 -0.004 0.000 1.272 375 I CA -0.171 61.079 61.300 -0.083 0.000 1.307 375 I CB 0.836 38.731 38.000 -0.174 0.000 1.155 375 I HN 0.147 nan 8.210 nan 0.000 0.431 376 V N 1.690 121.621 119.914 0.029 0.000 2.760 376 V HA 0.820 4.939 4.120 -0.002 0.000 0.309 376 V C -0.172 176.005 176.094 0.138 0.000 1.077 376 V CA -0.412 61.956 62.300 0.113 0.000 0.910 376 V CB 1.637 33.524 31.823 0.106 0.000 1.008 376 V HN 0.364 nan 8.190 nan 0.000 0.424 377 G N 1.314 110.224 108.800 0.183 0.000 2.687 377 G HA2 0.810 4.769 3.960 -0.002 0.000 0.301 377 G HA3 0.810 4.769 3.960 -0.002 0.000 0.301 377 G C -0.500 174.532 174.900 0.220 0.000 1.416 377 G CA -0.028 45.173 45.100 0.169 0.000 1.005 377 G HN 1.204 nan 8.290 nan 0.000 0.509 378 G N -0.494 108.432 108.800 0.209 0.000 2.606 378 G HA2 0.918 4.877 3.960 -0.002 0.000 0.300 378 G HA3 0.918 4.877 3.960 -0.002 0.000 0.300 378 G C -0.769 174.258 174.900 0.211 0.000 1.360 378 G CA 0.290 45.529 45.100 0.232 0.000 0.783 378 G HN 1.903 nan 8.290 nan 0.000 0.484 379 S N -1.079 114.743 115.700 0.204 0.000 2.595 379 S HA 0.569 5.038 4.470 -0.002 0.000 0.270 379 S C -0.773 173.911 174.600 0.140 0.000 1.145 379 S CA -0.864 57.455 58.200 0.198 0.000 0.825 379 S CB 1.409 64.717 63.200 0.179 0.000 1.107 379 S HN 0.665 nan 8.310 nan 0.000 0.461 380 M N 2.545 122.220 119.600 0.126 0.000 2.238 380 M HA 0.424 4.902 4.480 -0.002 0.000 0.347 380 M C 0.278 176.547 176.300 -0.053 0.000 1.173 380 M CA 0.120 55.432 55.300 0.020 0.000 1.147 380 M CB 0.066 32.687 32.600 0.036 0.000 1.547 380 M HN 0.667 nan 8.290 nan 0.000 0.455 381 R N 2.277 122.640 120.500 -0.228 0.000 2.598 381 R HA 0.581 4.920 4.340 -0.002 0.000 0.279 381 R C -0.226 175.991 176.300 -0.137 0.000 0.984 381 R CA -0.934 55.025 56.100 -0.236 0.000 0.999 381 R CB 0.458 30.477 30.300 -0.467 0.000 1.114 381 R HN 0.687 nan 8.270 nan 0.000 0.493 382 I N 3.190 123.734 120.570 -0.043 0.000 2.683 382 I HA -0.078 4.091 4.170 -0.002 0.000 0.286 382 I C 0.960 177.147 176.117 0.116 0.000 1.175 382 I CA 0.572 61.886 61.300 0.023 0.000 1.429 382 I CB 0.358 38.320 38.000 -0.062 0.000 1.371 382 I HN 0.706 nan 8.210 nan 0.000 0.569 383 W N 6.316 127.572 121.300 -0.073 0.000 2.518 383 W HA 0.250 4.909 4.660 -0.002 0.000 0.352 383 W C -0.405 176.119 176.519 0.008 0.000 0.952 383 W CA -0.444 56.898 57.345 -0.005 0.000 1.624 383 W CB -0.572 28.909 29.460 0.034 0.000 1.135 383 W HN 0.433 nan 8.180 nan 0.000 0.540 384 N N 1.591 120.048 118.700 -0.405 0.000 2.422 384 N HA -0.005 4.734 4.740 -0.002 0.000 0.266 384 N C 0.373 175.803 175.510 -0.133 0.000 1.007 384 N CA -0.389 52.434 53.050 -0.379 0.000 0.941 384 N CB 1.125 39.347 38.487 -0.441 0.000 1.115 384 N HN -0.020 nan 8.380 nan 0.000 0.492 385 Y N 4.457 124.660 120.300 -0.161 0.000 2.053 385 Y HA -0.273 4.276 4.550 -0.002 0.000 0.277 385 Y C 1.428 177.289 175.900 -0.065 0.000 1.159 385 Y CA 1.956 60.003 58.100 -0.088 0.000 1.125 385 Y CB 0.066 38.473 38.460 -0.088 0.000 0.969 385 Y HN 0.605 nan 8.280 nan 0.000 0.492 386 D N -0.017 120.457 120.400 0.123 0.000 2.182 386 D HA -0.195 4.444 4.640 -0.002 0.000 0.201 386 D C 2.053 178.316 176.300 -0.062 0.000 0.986 386 D CA 1.564 55.590 54.000 0.045 0.000 0.847 386 D CB -0.294 40.534 40.800 0.047 0.000 0.942 386 D HN 0.613 nan 8.370 nan 0.000 0.467 387 E N -0.279 119.862 120.200 -0.098 0.000 2.072 387 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 387 E C 2.049 178.569 176.600 -0.133 0.000 0.982 387 E CA 0.287 56.620 56.400 -0.112 0.000 0.803 387 E CB -0.026 29.594 29.700 -0.134 0.000 0.755 387 E HN 0.087 nan 8.360 nan 0.000 0.453 388 L N 0.751 121.870 121.223 -0.174 0.000 2.046 388 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 388 L C 2.212 178.938 176.870 -0.241 0.000 1.077 388 L CA 1.591 56.295 54.840 -0.226 0.000 0.747 388 L CB -0.336 41.590 42.059 -0.222 0.000 0.896 388 L HN 0.230 nan 8.230 nan 0.000 0.432 389 M N -0.782 118.715 119.600 -0.171 0.000 2.213 389 M HA -0.079 4.400 4.480 -0.002 0.000 0.263 389 M C 2.245 178.543 176.300 -0.003 0.000 1.062 389 M CA 1.456 56.748 55.300 -0.014 0.000 1.105 389 M CB -2.090 30.450 32.600 -0.099 0.000 1.385 389 M HN 0.419 nan 8.290 nan 0.000 0.417 390 G N -0.224 108.543 108.800 -0.056 0.000 2.408 390 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.217 390 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.217 390 G C 1.679 176.547 174.900 -0.053 0.000 1.150 390 G CA 1.056 46.130 45.100 -0.044 0.000 0.776 390 G HN 0.536 nan 8.290 nan 0.000 0.542 391 A N 0.240 123.001 122.820 -0.097 0.000 1.898 391 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 391 A C 2.207 179.713 177.584 -0.131 0.000 1.181 391 A CA 1.458 53.444 52.037 -0.085 0.000 0.620 391 A CB -0.626 18.351 19.000 -0.037 0.000 0.819 391 A HN 0.351 nan 8.150 nan 0.000 0.442 392 Y N 0.160 120.392 120.300 -0.113 0.000 2.128 392 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 392 Y C 2.429 178.229 175.900 -0.166 0.000 1.154 392 Y CA 1.758 59.708 58.100 -0.249 0.000 1.149 392 Y CB -0.442 37.882 38.460 -0.227 0.000 0.976 392 Y HN 0.353 nan 8.280 nan 0.000 0.505 393 K N 0.163 120.596 120.400 0.056 0.000 2.025 393 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 393 K C 2.333 178.925 176.600 -0.014 0.000 1.049 393 K CA 1.207 57.501 56.287 0.012 0.000 0.933 393 K CB -0.352 32.153 32.500 0.009 0.000 0.714 393 K HN 0.221 nan 8.250 nan 0.000 0.438 394 A N 1.477 124.284 122.820 -0.023 0.000 1.940 394 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 394 A C 1.498 179.062 177.584 -0.034 0.000 1.176 394 A CA 1.796 53.817 52.037 -0.028 0.000 0.631 394 A CB -0.450 18.532 19.000 -0.031 0.000 0.814 394 A HN 0.501 nan 8.150 nan 0.000 0.446 395 N N -1.073 117.598 118.700 -0.049 0.000 2.230 395 N HA 0.203 4.942 4.740 -0.002 0.000 0.202 395 N C 0.675 176.144 175.510 -0.069 0.000 1.119 395 N CA 0.582 53.595 53.050 -0.062 0.000 0.851 395 N CB 0.464 38.905 38.487 -0.077 0.000 0.990 395 N HN 0.578 nan 8.380 nan 0.000 0.497 396 G N 1.852 110.620 108.800 -0.054 0.000 2.324 396 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.292 396 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.292 396 G C -0.363 174.502 174.900 -0.058 0.000 1.079 396 G CA 0.044 45.117 45.100 -0.045 0.000 1.026 396 G HN 0.225 nan 8.290 nan 0.000 0.506 397 L N -0.054 121.127 121.223 -0.069 0.000 2.322 397 L HA 0.396 4.734 4.340 -0.002 0.000 0.281 397 L C 0.524 177.351 176.870 -0.072 0.000 1.014 397 L CA -1.328 53.463 54.840 -0.081 0.000 0.815 397 L CB 1.588 43.542 42.059 -0.175 0.000 1.247 397 L HN 0.190 nan 8.230 nan 0.000 0.421 398 N N 5.248 123.919 118.700 -0.049 0.000 2.429 398 N HA 0.039 4.778 4.740 -0.002 0.000 0.271 398 N C -1.602 173.831 175.510 -0.128 0.000 1.272 398 N CA -1.311 51.698 53.050 -0.068 0.000 0.921 398 N CB 0.918 39.385 38.487 -0.033 0.000 1.128 398 N HN 0.351 nan 8.380 nan 0.000 0.481 399 P HA 0.015 nan 4.420 nan 0.000 0.227 399 P C 0.328 177.494 177.300 -0.223 0.000 1.161 399 P CA 0.466 63.206 63.100 -0.600 0.000 0.788 399 P CB 0.521 31.774 31.700 -0.744 0.000 0.822 400 D N 0.996 121.336 120.400 -0.100 0.000 2.133 400 D HA -0.140 4.499 4.640 -0.002 0.000 0.192 400 D C -0.673 175.671 176.300 0.074 0.000 1.001 400 D CA 1.673 55.675 54.000 0.003 0.000 0.844 400 D CB -1.917 38.888 40.800 0.007 0.000 0.944 400 D HN 0.282 nan 8.370 nan 0.000 0.447 401 P HA -0.088 nan 4.420 nan 0.000 0.225 401 P C 0.293 177.404 177.300 -0.316 0.000 1.148 401 P CA 0.872 63.909 63.100 -0.105 0.000 0.779 401 P CB -0.156 31.357 31.700 -0.312 0.000 0.780 402 Y N -1.761 118.397 120.300 -0.237 0.000 2.718 402 Y HA 0.113 4.662 4.550 -0.002 0.000 0.322 402 Y C 1.737 177.340 175.900 -0.494 0.000 1.122 402 Y CA -0.879 56.880 58.100 -0.567 0.000 1.348 402 Y CB -1.397 36.835 38.460 -0.379 0.000 1.174 402 Y HN 0.083 nan 8.280 nan 0.000 0.523 403 Y N -1.405 118.823 120.300 -0.120 0.000 2.128 403 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 403 Y C 1.992 177.956 175.900 0.106 0.000 1.154 403 Y CA 1.249 59.376 58.100 0.046 0.000 1.149 403 Y CB -1.222 37.322 38.460 0.139 0.000 0.976 403 Y HN 0.357 nan 8.280 nan 0.000 0.505 404 W N -0.715 120.350 121.300 -0.391 0.000 2.519 404 W HA -0.149 4.510 4.660 -0.002 0.000 0.266 404 W C 1.637 178.216 176.519 0.099 0.000 1.253 404 W CA 0.832 58.101 57.345 -0.127 0.000 1.274 404 W CB -1.520 27.736 29.460 -0.341 0.000 1.114 404 W HN 0.264 nan 8.180 nan 0.000 0.596 405 Y N 2.589 122.479 120.300 -0.683 0.000 2.347 405 Y HA -0.022 4.527 4.550 -0.002 0.000 0.294 405 Y C 2.700 178.548 175.900 -0.086 0.000 1.117 405 Y CA 2.522 60.352 58.100 -0.449 0.000 1.184 405 Y CB -0.531 37.408 38.460 -0.869 0.000 1.047 405 Y HN -0.224 nan 8.280 nan 0.000 0.546 406 T N 0.492 115.067 114.554 0.035 0.000 2.737 406 T HA -0.204 4.145 4.350 -0.002 0.000 0.265 406 T C 1.658 176.445 174.700 0.145 0.000 1.038 406 T CA 1.870 64.030 62.100 0.101 0.000 1.144 406 T CB -0.216 68.750 68.868 0.163 0.000 0.866 406 T HN 0.414 nan 8.240 nan 0.000 0.434 407 Q N 0.498 120.428 119.800 0.218 0.000 2.297 407 Q HA -0.125 4.214 4.340 -0.002 0.000 0.208 407 Q C 2.485 178.622 176.000 0.229 0.000 0.981 407 Q CA 0.794 56.767 55.803 0.283 0.000 0.876 407 Q CB -0.076 28.922 28.738 0.433 0.000 0.921 407 Q HN 0.447 nan 8.270 nan 0.000 0.446 408 Q N 0.210 120.088 119.800 0.130 0.000 2.181 408 Q HA -0.164 4.175 4.340 -0.002 0.000 0.205 408 Q C 1.752 177.789 176.000 0.062 0.000 0.980 408 Q CA 1.318 57.159 55.803 0.063 0.000 0.862 408 Q CB -0.101 28.590 28.738 -0.079 0.000 0.905 408 Q HN 0.237 nan 8.270 nan 0.000 0.429 409 R N 0.369 120.914 120.500 0.075 0.000 2.153 409 R HA 0.026 4.365 4.340 -0.002 0.000 0.218 409 R C 2.099 178.460 176.300 0.102 0.000 1.072 409 R CA 0.939 57.113 56.100 0.124 0.000 0.990 409 R CB -0.110 30.268 30.300 0.130 0.000 0.889 409 R HN 0.188 nan 8.270 nan 0.000 0.452 410 K N -0.598 119.822 120.400 0.033 0.000 1.991 410 K HA -0.032 4.287 4.320 -0.002 0.000 0.207 410 K C -0.265 176.115 176.600 -0.366 0.000 1.045 410 K CA 1.040 57.127 56.287 -0.334 0.000 0.937 410 K CB 0.107 32.200 32.500 -0.677 0.000 0.720 410 K HN 0.047 nan 8.250 nan 0.000 0.438 411 Y N 0.860 121.194 120.300 0.057 0.000 2.751 411 Y HA 0.312 4.861 4.550 -0.002 0.000 0.333 411 Y C 0.298 176.235 175.900 0.061 0.000 1.122 411 Y CA -0.318 57.813 58.100 0.051 0.000 1.367 411 Y CB 0.841 39.334 38.460 0.055 0.000 1.242 411 Y HN 0.397 nan 8.280 nan 0.000 0.505 412 G N 1.621 110.522 108.800 0.168 0.000 2.385 412 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.294 412 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.294 412 G C 0.143 175.127 174.900 0.140 0.000 1.070 412 G CA 0.226 45.420 45.100 0.157 0.000 1.172 412 G HN 0.579 nan 8.290 nan 0.000 0.516 413 S N -1.061 114.743 115.700 0.173 0.000 2.614 413 S HA 0.749 5.217 4.470 -0.002 0.000 0.265 413 S C 0.897 175.647 174.600 0.249 0.000 1.303 413 S CA 0.472 58.804 58.200 0.220 0.000 1.000 413 S CB 0.587 63.984 63.200 0.329 0.000 0.935 413 S HN 1.894 nan 8.310 nan 0.000 0.551 414 C N 2.150 121.504 119.300 0.089 0.000 3.086 414 C HA 0.765 5.224 4.460 -0.002 0.000 0.311 414 C C -3.077 171.543 174.990 -0.617 0.000 1.260 414 C CA -2.275 56.520 59.018 -0.372 0.000 1.426 414 C CB 1.135 28.296 27.740 -0.964 0.000 1.826 414 C HN 0.621 nan 8.230 nan 0.000 0.474 415 P HA 0.271 nan 4.420 nan 0.000 0.267 415 P C -0.841 176.201 177.300 -0.431 0.000 1.205 415 P CA 1.165 63.588 63.100 -1.128 0.000 0.765 415 P CB 0.305 31.417 31.700 -0.980 0.000 0.828 416 H N 0.861 119.711 119.070 -0.367 0.000 3.037 416 H HA 0.771 5.326 4.556 -0.002 0.000 0.355 416 H C -1.131 174.143 175.328 -0.090 0.000 1.263 416 H CA -1.063 54.855 56.048 -0.216 0.000 1.129 416 H CB 1.570 31.202 29.762 -0.217 0.000 1.861 416 H HN 0.563 nan 8.280 nan 0.000 0.546 417 G N -0.842 107.952 108.800 -0.009 0.000 2.690 417 G HA2 0.622 4.581 3.960 -0.002 0.000 0.293 417 G HA3 0.622 4.581 3.960 -0.002 0.000 0.293 417 G C -1.062 173.901 174.900 0.106 0.000 1.399 417 G CA -0.428 44.680 45.100 0.013 0.000 0.890 417 G HN 0.887 nan 8.290 nan 0.000 0.485 418 G N -1.357 107.517 108.800 0.122 0.000 2.749 418 G HA2 0.869 4.828 3.960 -0.002 0.000 0.300 418 G HA3 0.869 4.828 3.960 -0.002 0.000 0.300 418 G C -1.637 173.407 174.900 0.240 0.000 1.352 418 G CA -0.360 44.822 45.100 0.137 0.000 0.789 418 G HN 1.631 nan 8.290 nan 0.000 0.509 419 Y N -2.754 117.600 120.300 0.090 0.000 2.641 419 Y HA 0.764 5.313 4.550 -0.002 0.000 0.333 419 Y C -0.157 175.788 175.900 0.076 0.000 1.174 419 Y CA -1.114 57.044 58.100 0.098 0.000 1.057 419 Y CB 1.135 39.670 38.460 0.126 0.000 1.322 419 Y HN 1.040 nan 8.280 nan 0.000 0.457 420 G N 1.413 110.360 108.800 0.245 0.000 2.524 420 G HA2 0.640 4.599 3.960 -0.002 0.000 0.310 420 G HA3 0.640 4.599 3.960 -0.002 0.000 0.310 420 G C -2.368 172.759 174.900 0.379 0.000 1.279 420 G CA -1.142 44.086 45.100 0.214 0.000 0.974 420 G HN 1.069 nan 8.290 nan 0.000 0.484 421 L N 1.533 122.973 121.223 0.362 0.000 2.436 421 L HA 0.817 5.156 4.340 -0.002 0.000 0.268 421 L C 0.275 177.294 176.870 0.249 0.000 0.974 421 L CA -0.882 54.108 54.840 0.251 0.000 0.826 421 L CB 2.072 44.221 42.059 0.151 0.000 1.291 421 L HN 0.679 nan 8.230 nan 0.000 0.406 422 G N 3.229 112.119 108.800 0.150 0.000 2.351 422 G HA2 0.397 4.356 3.960 -0.002 0.000 0.287 422 G HA3 0.397 4.356 3.960 -0.002 0.000 0.287 422 G C 0.584 175.525 174.900 0.068 0.000 1.159 422 G CA -0.386 44.792 45.100 0.130 0.000 0.929 422 G HN 0.558 nan 8.290 nan 0.000 0.435 423 V N 2.718 122.676 119.914 0.072 0.000 2.283 423 V HA -0.130 3.989 4.120 -0.002 0.000 0.243 423 V C 2.779 178.917 176.094 0.074 0.000 1.039 423 V CA 2.165 64.479 62.300 0.023 0.000 1.016 423 V CB -0.233 31.595 31.823 0.008 0.000 0.650 423 V HN 0.853 nan 8.190 nan 0.000 0.449 424 E N 0.579 120.828 120.200 0.081 0.000 2.153 424 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 424 E C 2.206 178.837 176.600 0.051 0.000 0.988 424 E CA 1.116 57.558 56.400 0.071 0.000 0.811 424 E CB -0.507 29.233 29.700 0.067 0.000 0.746 424 E HN 0.511 nan 8.360 nan 0.000 0.466 425 R N 0.515 121.027 120.500 0.020 0.000 2.091 425 R HA -0.063 4.276 4.340 -0.002 0.000 0.238 425 R C 2.654 179.000 176.300 0.076 0.000 1.136 425 R CA 1.357 57.457 56.100 -0.000 0.000 0.959 425 R CB -0.443 29.823 30.300 -0.056 0.000 0.856 425 R HN 0.244 nan 8.270 nan 0.000 0.437 426 L N 0.520 121.804 121.223 0.100 0.000 2.005 426 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 426 L C 2.248 179.286 176.870 0.279 0.000 1.072 426 L CA 1.104 56.059 54.840 0.192 0.000 0.744 426 L CB -0.256 41.917 42.059 0.190 0.000 0.895 426 L HN -0.041 nan 8.230 nan 0.000 0.433 427 V N 0.223 120.259 119.914 0.203 0.000 2.250 427 V HA -0.463 3.656 4.120 -0.002 0.000 0.250 427 V C 2.542 178.714 176.094 0.131 0.000 1.060 427 V CA 2.621 65.018 62.300 0.161 0.000 1.030 427 V CB -0.626 31.267 31.823 0.117 0.000 0.643 427 V HN 0.598 nan 8.190 nan 0.000 0.445 428 M N -1.217 118.453 119.600 0.117 0.000 2.110 428 M HA -0.300 4.179 4.480 -0.002 0.000 0.257 428 M C 2.064 178.431 176.300 0.112 0.000 1.071 428 M CA 2.975 58.328 55.300 0.089 0.000 1.096 428 M CB -0.426 32.208 32.600 0.057 0.000 1.300 428 M HN 0.596 nan 8.290 nan 0.000 0.411 429 W N 1.046 122.336 121.300 -0.018 0.000 2.318 429 W HA -0.286 4.372 4.660 -0.002 0.000 0.313 429 W C 1.916 178.426 176.519 -0.015 0.000 1.221 429 W CA 1.923 59.254 57.345 -0.024 0.000 1.266 429 W CB -0.709 28.730 29.460 -0.035 0.000 1.150 429 W HN 0.334 nan 8.180 nan 0.000 0.496 430 L N 0.778 122.003 121.223 0.003 0.000 2.017 430 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 430 L C 2.315 179.014 176.870 -0.285 0.000 1.073 430 L CA 2.079 56.745 54.840 -0.290 0.000 0.745 430 L CB -1.029 41.057 42.059 0.045 0.000 0.894 430 L HN 0.136 nan 8.230 nan 0.000 0.432 431 L N -0.730 120.417 121.223 -0.127 0.000 2.418 431 L HA 0.201 4.540 4.340 -0.002 0.000 0.218 431 L C 1.221 178.033 176.870 -0.097 0.000 1.125 431 L CA 0.533 55.310 54.840 -0.104 0.000 0.835 431 L CB -0.838 41.190 42.059 -0.050 0.000 0.953 431 L HN 0.543 nan 8.230 nan 0.000 0.454 432 G N 1.370 110.100 108.800 -0.116 0.000 2.370 432 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.268 432 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.268 432 G C -0.256 174.639 174.900 -0.009 0.000 1.122 432 G CA -0.165 44.880 45.100 -0.091 0.000 0.963 432 G HN 0.320 nan 8.290 nan 0.000 0.500 433 E N -0.037 120.172 120.200 0.016 0.000 2.248 433 E HA 0.489 4.838 4.350 -0.002 0.000 0.272 433 E C 1.524 178.144 176.600 0.032 0.000 1.008 433 E CA -0.155 56.273 56.400 0.046 0.000 0.856 433 E CB 0.734 30.476 29.700 0.071 0.000 1.120 433 E HN 0.287 nan 8.360 nan 0.000 0.397 434 D N 2.276 122.700 120.400 0.040 0.000 2.213 434 D HA -0.137 4.502 4.640 -0.002 0.000 0.205 434 D C 0.102 176.446 176.300 0.074 0.000 0.961 434 D CA 0.842 54.867 54.000 0.042 0.000 0.853 434 D CB 0.230 41.051 40.800 0.035 0.000 0.967 434 D HN 0.346 nan 8.370 nan 0.000 0.496 435 H N -0.287 118.772 119.070 -0.018 0.000 2.851 435 H HA 0.247 4.802 4.556 -0.002 0.000 0.372 435 H C 0.475 175.785 175.328 -0.030 0.000 1.158 435 H CA -0.695 55.331 56.048 -0.036 0.000 1.159 435 H CB 2.548 32.282 29.762 -0.046 0.000 1.757 435 H HN -0.129 nan 8.280 nan 0.000 0.546 436 I N 3.589 123.951 120.570 -0.348 0.000 2.493 436 I HA -0.212 3.957 4.170 -0.002 0.000 0.254 436 I C 2.607 178.758 176.117 0.056 0.000 1.160 436 I CA 0.865 62.079 61.300 -0.144 0.000 1.445 436 I CB -0.128 37.718 38.000 -0.257 0.000 1.086 436 I HN 0.589 nan 8.210 nan 0.000 0.433 437 R N 0.842 121.494 120.500 0.253 0.000 2.120 437 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 437 R C 1.824 178.227 176.300 0.172 0.000 1.123 437 R CA 1.325 57.565 56.100 0.233 0.000 0.975 437 R CB -0.660 29.789 30.300 0.248 0.000 0.866 437 R HN 0.266 nan 8.270 nan 0.000 0.446 438 K N 0.759 121.250 120.400 0.152 0.000 2.362 438 K HA 0.006 4.325 4.320 -0.002 0.000 0.200 438 K C 1.523 178.180 176.600 0.095 0.000 1.046 438 K CA 0.854 57.208 56.287 0.112 0.000 0.952 438 K CB 0.260 32.823 32.500 0.104 0.000 0.753 438 K HN 0.028 nan 8.250 nan 0.000 0.466 439 V N 0.534 120.499 119.914 0.085 0.000 3.649 439 V HA -0.029 4.090 4.120 -0.002 0.000 0.275 439 V C 0.509 176.636 176.094 0.054 0.000 1.281 439 V CA 0.262 62.601 62.300 0.064 0.000 1.143 439 V CB -0.267 31.592 31.823 0.060 0.000 0.892 439 V HN 0.266 nan 8.190 nan 0.000 0.441 440 C N -0.505 118.833 119.300 0.064 0.000 2.365 440 C HA 0.472 4.931 4.460 -0.002 0.000 0.349 440 C C 1.512 176.491 174.990 -0.018 0.000 1.191 440 C CA -0.675 58.373 59.018 0.049 0.000 2.114 440 C CB 1.569 29.373 27.740 0.106 0.000 2.367 440 C HN 0.437 nan 8.230 nan 0.000 0.530 441 L N 1.501 122.664 121.223 -0.100 0.000 1.938 441 L HA 0.033 4.372 4.340 -0.002 0.000 0.212 441 L C -0.071 176.545 176.870 -0.424 0.000 1.085 441 L CA 2.045 56.674 54.840 -0.353 0.000 0.760 441 L CB -0.335 41.483 42.059 -0.400 0.000 0.888 441 L HN 0.707 nan 8.230 nan 0.000 0.433 442 Y N 0.884 121.229 120.300 0.075 0.000 2.749 442 Y HA 0.452 5.001 4.550 -0.002 0.000 0.343 442 Y C -2.120 173.826 175.900 0.077 0.000 1.015 442 Y CA -3.537 54.605 58.100 0.070 0.000 1.270 442 Y CB -0.591 37.900 38.460 0.052 0.000 1.097 442 Y HN 0.232 nan 8.280 nan 0.000 0.571 443 P HA 0.374 nan 4.420 nan 0.000 0.276 443 P C -0.442 176.945 177.300 0.145 0.000 1.261 443 P CA -0.551 62.685 63.100 0.226 0.000 0.800 443 P CB 1.233 33.136 31.700 0.338 0.000 1.066 444 R N 1.066 121.677 120.500 0.184 0.000 2.439 444 R HA 0.518 4.857 4.340 -0.002 0.000 0.310 444 R C -0.402 176.046 176.300 0.246 0.000 0.955 444 R CA -0.595 55.562 56.100 0.095 0.000 0.853 444 R CB 0.678 31.054 30.300 0.127 0.000 1.171 444 R HN 0.699 nan 8.270 nan 0.000 0.449 445 Y N -1.079 119.311 120.300 0.151 0.000 2.764 445 Y HA 0.427 4.976 4.550 -0.002 0.000 0.331 445 Y C -0.560 175.429 175.900 0.147 0.000 1.280 445 Y CA -1.681 56.520 58.100 0.169 0.000 1.065 445 Y CB 0.388 38.945 38.460 0.161 0.000 1.319 445 Y HN 0.198 nan 8.280 nan 0.000 0.453 446 L N 3.170 124.612 121.223 0.364 0.000 2.678 446 L HA 0.045 4.384 4.340 -0.002 0.000 0.285 446 L C 0.663 177.625 176.870 0.153 0.000 1.233 446 L CA 1.219 56.199 54.840 0.233 0.000 0.920 446 L CB -1.127 41.068 42.059 0.226 0.000 1.176 446 L HN 0.900 nan 8.230 nan 0.000 0.495 447 E N 0.812 121.051 120.200 0.066 0.000 3.673 447 E HA -0.285 4.064 4.350 -0.002 0.000 0.309 447 E C 0.015 176.567 176.600 -0.080 0.000 0.819 447 E CA 0.916 57.326 56.400 0.016 0.000 1.111 447 E CB -0.864 28.870 29.700 0.057 0.000 1.561 447 E HN 0.525 nan 8.360 nan 0.000 0.450 448 R N 0.781 121.151 120.500 -0.217 0.000 2.422 448 R HA 0.441 4.780 4.340 -0.002 0.000 0.307 448 R C -0.814 175.332 176.300 -0.257 0.000 1.004 448 R CA -0.389 55.485 56.100 -0.377 0.000 0.882 448 R CB 1.056 30.731 30.300 -1.042 0.000 1.164 448 R HN 0.180 nan 8.270 nan 0.000 0.489 449 C N 3.690 122.903 119.300 -0.146 0.000 3.489 449 C HA 0.487 4.946 4.460 -0.002 0.000 0.264 449 C C -0.953 173.992 174.990 -0.076 0.000 2.026 449 C CA -0.116 58.845 59.018 -0.094 0.000 1.705 449 C CB -0.725 26.970 27.740 -0.075 0.000 3.389 449 C HN 0.846 nan 8.230 nan 0.000 0.459 450 E N 1.068 121.221 120.200 -0.080 0.000 2.343 450 E HA 0.345 4.694 4.350 -0.002 0.000 0.278 450 E C -2.531 174.023 176.600 -0.076 0.000 0.910 450 E CA -1.282 55.068 56.400 -0.084 0.000 0.757 450 E CB 2.346 32.003 29.700 -0.071 0.000 1.218 450 E HN 0.086 nan 8.360 nan 0.000 0.435 451 P HA 0.000 nan 4.420 nan 0.000 0.216 451 P CA 0.000 62.901 63.100 -0.331 0.000 0.800 451 P CB 0.000 31.186 31.700 -0.856 0.000 0.726