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 2wrd_1_C DATA FIRST_RESID 8 DATA SEQUENCE cIGYHANNST EKVDTILERN VTVTHAKDIL EKTHNGKLcK LNGIPPLELG DATA SEQUENCE DcSIAGWLLG NPEcDRLLSV PEWSYIMEKE NPRDGLcYPG SFNDYEELKH DATA SEQUENCE LLSSVKHFEK VKILPKDRWT QHTTTGGSRA cAVSGNPSFF RNMVWLTKKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPIDE KEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGLGS RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKRGSSGI MKTEGTLENc ETKcQTPLGA INTTLPFHNV HPLTIGEcPK DATA SEQUENCE YVKSEKLVLA TGLRNVPXXX XXGLFGAIAG FIEGGWQGMV DGWYGYHHSN DATA SEQUENCE DQGSGYAADK ESTQKAFDGI TNKVNSVIEK MNTQFEAVGK EFSNLERRLE DATA SEQUENCE NLNKKMEDGF LDVWTYNAEL LVLMENERTL DFHDSNVKNL YDKVRMQLRD DATA SEQUENCE NVKELGNGcF EFYHKcDDEc MNSVKNGTYD YPKYEE 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.487 174.090 0.661 0.000 1.270 8 c CA 0.000 56.632 56.329 0.505 0.000 1.963 8 c CB 0.000 42.810 42.510 0.500 0.000 2.134 9 I N 3.160 124.056 120.570 0.544 0.000 2.412 9 I HA 0.819 4.991 4.170 0.003 0.000 0.296 9 I C 0.738 176.899 176.117 0.073 0.000 0.987 9 I CA 0.890 62.427 61.300 0.394 0.000 1.180 9 I CB 1.666 39.895 38.000 0.381 0.000 1.340 9 I HN 0.852 nan 8.210 nan 0.000 0.455 10 G N 4.069 112.628 108.800 -0.402 0.000 2.663 10 G HA2 0.629 4.591 3.960 0.003 0.000 0.299 10 G HA3 0.629 4.591 3.960 0.003 0.000 0.299 10 G C -1.871 172.542 174.900 -0.811 0.000 1.372 10 G CA -0.528 43.784 45.100 -1.312 0.000 0.781 10 G HN 0.457 nan 8.290 nan 0.000 0.491 11 Y N -2.032 117.763 120.300 -0.843 0.000 2.665 11 Y HA 0.809 5.360 4.550 0.003 0.000 0.336 11 Y C 0.069 175.824 175.900 -0.242 0.000 1.085 11 Y CA -1.482 56.420 58.100 -0.330 0.000 1.096 11 Y CB 0.761 39.105 38.460 -0.193 0.000 1.301 11 Y HN 0.799 nan 8.280 nan 0.000 0.493 12 H N 0.778 119.874 119.070 0.043 0.000 2.671 12 H HA 0.714 5.272 4.556 0.003 0.000 0.372 12 H C -0.933 174.432 175.328 0.062 0.000 1.227 12 H CA 0.433 56.509 56.048 0.047 0.000 1.426 12 H CB 0.858 30.701 29.762 0.136 0.000 1.480 12 H HN 1.034 nan 8.280 nan 0.000 0.611 13 A N 2.842 125.225 122.820 -0.729 0.000 2.608 13 A HA 0.513 4.834 4.320 0.003 0.000 0.292 13 A C -1.344 175.915 177.584 -0.541 0.000 1.066 13 A CA -0.328 51.459 52.037 -0.416 0.000 0.676 13 A CB 1.363 20.238 19.000 -0.209 0.000 1.277 13 A HN 1.076 nan 8.150 nan 0.000 0.413 14 N N -0.713 117.865 118.700 -0.204 0.000 3.378 14 N HA 0.208 4.949 4.740 0.003 0.000 0.294 14 N C -0.331 175.155 175.510 -0.040 0.000 1.544 14 N CA -0.098 52.892 53.050 -0.100 0.000 0.872 14 N CB -0.000 38.499 38.487 0.020 0.000 1.670 14 N HN 0.407 nan 8.380 nan 0.000 0.551 15 N N -1.080 117.608 118.700 -0.019 0.000 2.515 15 N HA -0.002 4.739 4.740 0.003 0.000 0.191 15 N C -0.288 175.213 175.510 -0.016 0.000 1.182 15 N CA -0.010 53.030 53.050 -0.016 0.000 0.879 15 N CB -0.316 38.165 38.487 -0.010 0.000 0.984 15 N HN 0.492 nan 8.380 nan 0.000 0.453 16 S N 0.604 116.293 115.700 -0.018 0.000 2.531 16 S HA 0.197 4.669 4.470 0.003 0.000 0.279 16 S C 0.688 175.281 174.600 -0.011 0.000 1.305 16 S CA -0.357 57.830 58.200 -0.021 0.000 1.058 16 S CB 0.295 63.476 63.200 -0.031 0.000 0.899 16 S HN 0.447 nan 8.310 nan 0.000 0.493 17 T N 1.600 116.147 114.554 -0.011 0.000 3.228 17 T HA 0.334 4.685 4.350 0.003 0.000 0.278 17 T C 0.102 174.799 174.700 -0.005 0.000 1.014 17 T CA -0.479 61.617 62.100 -0.007 0.000 0.904 17 T CB -0.147 68.717 68.868 -0.007 0.000 1.110 17 T HN 0.654 nan 8.240 nan 0.000 0.541 18 E N 2.330 122.528 120.200 -0.003 0.000 2.290 18 E HA 0.230 4.582 4.350 0.003 0.000 0.277 18 E C -0.369 176.234 176.600 0.004 0.000 1.035 18 E CA -0.457 55.944 56.400 0.001 0.000 0.873 18 E CB 0.438 30.142 29.700 0.005 0.000 1.029 18 E HN 0.093 nan 8.360 nan 0.000 0.419 19 K N 2.950 123.351 120.400 0.002 0.000 2.182 19 K HA 0.387 4.709 4.320 0.003 0.000 0.262 19 K C -0.514 176.086 176.600 -0.001 0.000 0.957 19 K CA -0.771 55.515 56.287 -0.001 0.000 0.842 19 K CB 1.595 34.091 32.500 -0.006 0.000 1.099 19 K HN 0.386 nan 8.250 nan 0.000 0.438 20 V N -1.716 118.196 119.914 -0.002 0.000 2.960 20 V HA 0.585 4.707 4.120 0.003 0.000 0.315 20 V C -0.595 175.491 176.094 -0.013 0.000 1.087 20 V CA -1.006 61.291 62.300 -0.005 0.000 0.982 20 V CB 2.271 34.096 31.823 0.003 0.000 1.039 20 V HN 0.542 nan 8.190 nan 0.000 0.437 21 D N 1.564 121.953 120.400 -0.020 0.000 2.228 21 D HA 0.693 5.334 4.640 0.003 0.000 0.247 21 D C 0.095 176.378 176.300 -0.029 0.000 0.995 21 D CA 0.058 54.042 54.000 -0.026 0.000 0.903 21 D CB 2.258 43.038 40.800 -0.034 0.000 1.205 21 D HN 1.049 nan 8.370 nan 0.000 0.459 22 T N -2.405 112.130 114.554 -0.031 0.000 2.883 22 T HA 0.356 4.707 4.350 0.003 0.000 0.284 22 T C 1.453 176.130 174.700 -0.040 0.000 1.041 22 T CA -0.732 61.348 62.100 -0.033 0.000 1.007 22 T CB 0.800 69.651 68.868 -0.028 0.000 1.220 22 T HN 0.109 nan 8.240 nan 0.000 0.552 23 I N 0.223 120.768 120.570 -0.042 0.000 2.361 23 I HA -0.037 4.135 4.170 0.003 0.000 0.251 23 I C 2.019 178.114 176.117 -0.037 0.000 1.133 23 I CA 1.439 62.713 61.300 -0.045 0.000 1.413 23 I CB -0.927 37.047 38.000 -0.044 0.000 1.073 23 I HN 0.602 nan 8.210 nan 0.000 0.424 24 L N -0.564 120.639 121.223 -0.034 0.000 2.470 24 L HA 0.117 4.459 4.340 0.003 0.000 0.219 24 L C 0.428 177.280 176.870 -0.030 0.000 1.071 24 L CA 0.273 55.094 54.840 -0.032 0.000 0.850 24 L CB 0.182 42.221 42.059 -0.033 0.000 1.040 24 L HN 0.216 nan 8.230 nan 0.000 0.475 25 E N 0.462 120.644 120.200 -0.030 0.000 2.416 25 E HA 0.571 4.923 4.350 0.003 0.000 0.273 25 E C -1.070 175.514 176.600 -0.027 0.000 0.935 25 E CA -0.975 55.409 56.400 -0.028 0.000 0.784 25 E CB 1.997 31.680 29.700 -0.028 0.000 1.301 25 E HN 0.028 nan 8.360 nan 0.000 0.454 26 R N 0.409 120.895 120.500 -0.024 0.000 2.836 26 R HA 0.506 4.848 4.340 0.003 0.000 0.269 26 R C -0.639 175.649 176.300 -0.020 0.000 1.010 26 R CA -1.132 54.954 56.100 -0.023 0.000 0.930 26 R CB 0.605 30.890 30.300 -0.024 0.000 1.218 26 R HN 0.518 nan 8.270 nan 0.000 0.473 27 N N -0.652 118.037 118.700 -0.018 0.000 2.746 27 N HA -0.120 4.621 4.740 0.003 0.000 0.250 27 N C -1.229 174.272 175.510 -0.015 0.000 1.055 27 N CA 0.544 53.585 53.050 -0.015 0.000 0.699 27 N CB -1.004 37.474 38.487 -0.014 0.000 0.919 27 N HN 0.435 nan 8.380 nan 0.000 0.548 28 V N 1.142 121.047 119.914 -0.015 0.000 2.333 28 V HA 0.210 4.332 4.120 0.003 0.000 0.274 28 V C 0.765 176.852 176.094 -0.011 0.000 1.028 28 V CA -0.464 61.827 62.300 -0.016 0.000 0.851 28 V CB 1.466 33.277 31.823 -0.020 0.000 1.000 28 V HN 0.254 nan 8.190 nan 0.000 0.456 29 T N 5.478 120.025 114.554 -0.011 0.000 2.853 29 T HA 0.348 4.700 4.350 0.003 0.000 0.298 29 T C 0.001 174.700 174.700 -0.002 0.000 0.978 29 T CA -0.033 62.064 62.100 -0.005 0.000 1.152 29 T CB 0.754 69.618 68.868 -0.006 0.000 0.914 29 T HN 0.710 nan 8.240 nan 0.000 0.539 30 V N 0.757 120.678 119.914 0.012 0.000 2.735 30 V HA 0.594 4.715 4.120 0.003 0.000 0.310 30 V C 1.328 177.463 176.094 0.069 0.000 1.061 30 V CA -0.493 61.822 62.300 0.026 0.000 0.913 30 V CB 1.321 33.164 31.823 0.033 0.000 1.005 30 V HN 0.875 nan 8.190 nan 0.000 0.428 31 T N 0.533 115.163 114.554 0.127 0.000 2.803 31 T HA -0.101 4.250 4.350 0.003 0.000 0.269 31 T C 0.605 175.451 174.700 0.244 0.000 1.052 31 T CA 1.955 64.225 62.100 0.283 0.000 1.136 31 T CB -0.549 68.650 68.868 0.552 0.000 0.864 31 T HN 0.932 nan 8.240 nan 0.000 0.467 32 H N -0.342 118.797 119.070 0.115 0.000 3.016 32 H HA 0.832 5.390 4.556 0.003 0.000 0.362 32 H C -0.468 174.922 175.328 0.104 0.000 1.233 32 H CA -0.398 55.738 56.048 0.147 0.000 1.124 32 H CB 1.911 31.831 29.762 0.264 0.000 1.850 32 H HN 0.493 nan 8.280 nan 0.000 0.549 33 A N 1.156 124.099 122.820 0.204 0.000 2.610 33 A HA 0.729 5.051 4.320 0.003 0.000 0.291 33 A C -1.638 176.015 177.584 0.115 0.000 1.086 33 A CA -0.726 51.388 52.037 0.128 0.000 0.677 33 A CB 2.000 21.045 19.000 0.075 0.000 1.278 33 A HN 0.373 nan 8.150 nan 0.000 0.414 34 K N 1.610 122.061 120.400 0.085 0.000 2.695 34 K HA 0.205 4.526 4.320 0.003 0.000 0.255 34 K C -1.907 174.726 176.600 0.055 0.000 1.016 34 K CA -0.384 55.947 56.287 0.072 0.000 0.928 34 K CB 1.534 34.078 32.500 0.074 0.000 1.235 34 K HN 0.904 nan 8.250 nan 0.000 0.467 35 D N 3.786 124.215 120.400 0.048 0.000 2.389 35 D HA 0.092 4.733 4.640 0.003 0.000 0.247 35 D C 1.042 177.374 176.300 0.053 0.000 1.128 35 D CA -0.222 53.804 54.000 0.043 0.000 0.884 35 D CB 0.813 41.634 40.800 0.034 0.000 1.194 35 D HN 0.617 nan 8.370 nan 0.000 0.441 36 I N 1.216 121.827 120.570 0.069 0.000 3.927 36 I HA 0.281 4.452 4.170 0.003 0.000 0.332 36 I C -0.604 175.600 176.117 0.145 0.000 1.485 36 I CA -0.508 60.852 61.300 0.100 0.000 1.131 36 I CB 0.341 38.419 38.000 0.130 0.000 1.092 36 I HN 0.037 nan 8.210 nan 0.000 0.410 37 L N 2.331 123.615 121.223 0.101 0.000 2.277 37 L HA 0.483 4.824 4.340 0.003 0.000 0.284 37 L C 0.071 176.999 176.870 0.096 0.000 1.028 37 L CA -0.253 54.651 54.840 0.106 0.000 0.835 37 L CB 1.003 43.086 42.059 0.040 0.000 1.215 37 L HN 0.141 nan 8.230 nan 0.000 0.425 38 E N 4.355 124.631 120.200 0.126 0.000 2.220 38 E HA 0.086 4.438 4.350 0.003 0.000 0.272 38 E C -0.149 176.539 176.600 0.147 0.000 1.099 38 E CA 0.442 56.912 56.400 0.117 0.000 0.907 38 E CB 0.353 30.121 29.700 0.114 0.000 1.022 38 E HN 0.605 nan 8.360 nan 0.000 0.428 39 K N 1.937 122.402 120.400 0.109 0.000 2.506 39 K HA 0.226 4.548 4.320 0.003 0.000 0.204 39 K C -0.592 176.084 176.600 0.126 0.000 1.045 39 K CA -0.441 55.922 56.287 0.127 0.000 1.074 39 K CB 0.530 33.082 32.500 0.087 0.000 0.842 39 K HN 0.304 nan 8.250 nan 0.000 0.514 40 T N 1.021 115.632 114.554 0.095 0.000 2.841 40 T HA 0.338 4.689 4.350 0.003 0.000 0.285 40 T C -0.640 174.092 174.700 0.053 0.000 0.991 40 T CA -0.884 61.234 62.100 0.031 0.000 0.966 40 T CB 0.928 69.778 68.868 -0.031 0.000 0.962 40 T HN 0.406 nan 8.240 nan 0.000 0.438 41 H N 0.716 119.792 119.070 0.010 0.000 2.649 41 H HA 0.693 5.251 4.556 0.002 0.000 0.337 41 H C 0.445 175.766 175.328 -0.012 0.000 1.282 41 H CA -1.150 54.891 56.048 -0.012 0.000 1.333 41 H CB 0.627 30.381 29.762 -0.013 0.000 1.787 41 H HN 0.461 nan 8.280 nan 0.000 0.632 42 N N -0.795 117.933 118.700 0.047 0.000 2.328 42 N HA 0.142 4.884 4.740 0.003 0.000 0.247 42 N C 1.028 176.575 175.510 0.061 0.000 1.165 42 N CA -0.073 52.969 53.050 -0.013 0.000 0.873 42 N CB 0.238 38.720 38.487 -0.008 0.000 1.125 42 N HN 1.136 nan 8.380 nan 0.000 0.513 43 G N 0.017 108.972 108.800 0.259 0.000 2.216 43 G HA2 -0.370 3.591 3.960 0.003 0.000 0.269 43 G HA3 -0.370 3.591 3.960 0.003 0.000 0.269 43 G C -0.196 174.759 174.900 0.091 0.000 0.981 43 G CA 0.910 46.143 45.100 0.221 0.000 0.658 43 G HN 0.540 nan 8.290 nan 0.000 0.539 44 K N -0.470 119.969 120.400 0.066 0.000 2.203 44 K HA 0.697 5.018 4.320 0.003 0.000 0.251 44 K C 0.148 176.759 176.600 0.018 0.000 0.944 44 K CA -0.909 55.395 56.287 0.028 0.000 0.829 44 K CB 1.735 34.247 32.500 0.020 0.000 1.125 44 K HN 0.109 nan 8.250 nan 0.000 0.430 45 L N 2.338 123.570 121.223 0.015 0.000 2.289 45 L HA 0.445 4.786 4.340 0.003 0.000 0.285 45 L C -0.422 176.482 176.870 0.057 0.000 1.049 45 L CA -0.787 54.079 54.840 0.042 0.000 0.804 45 L CB 1.003 43.088 42.059 0.042 0.000 1.195 45 L HN 0.684 nan 8.230 nan 0.000 0.428 46 c N 1.068 119.729 118.600 0.102 0.000 3.108 46 c HA 0.441 5.013 4.570 0.003 0.000 0.321 46 c C 0.213 174.385 174.090 0.136 0.000 1.357 46 c CA -1.325 55.053 56.329 0.081 0.000 1.562 46 c CB 2.157 44.695 42.510 0.046 0.000 2.003 46 c HN 0.709 nan 8.230 nan 0.000 0.460 47 K N 0.318 120.773 120.400 0.092 0.000 2.230 47 K HA 0.384 4.705 4.320 0.003 0.000 0.253 47 K C -0.984 175.705 176.600 0.147 0.000 1.008 47 K CA -0.195 56.160 56.287 0.113 0.000 0.910 47 K CB 0.247 32.788 32.500 0.068 0.000 0.994 47 K HN 0.360 nan 8.250 nan 0.000 0.495 48 L N 2.530 123.865 121.223 0.187 0.000 2.345 48 L HA 0.205 4.547 4.340 0.003 0.000 0.274 48 L C -0.845 176.101 176.870 0.126 0.000 0.999 48 L CA 0.200 55.132 54.840 0.153 0.000 0.849 48 L CB 0.237 42.429 42.059 0.221 0.000 1.220 48 L HN 0.738 nan 8.230 nan 0.000 0.422 49 N N 3.969 122.719 118.700 0.082 0.000 2.735 49 N HA -0.192 4.550 4.740 0.003 0.000 0.248 49 N C 0.865 176.408 175.510 0.056 0.000 1.083 49 N CA 1.017 54.107 53.050 0.067 0.000 0.703 49 N CB -0.972 37.567 38.487 0.086 0.000 1.005 49 N HN 1.201 nan 8.380 nan 0.000 0.550 50 G N -1.434 107.399 108.800 0.055 0.000 2.175 50 G HA2 -0.270 3.692 3.960 0.003 0.000 0.244 50 G HA3 -0.270 3.692 3.960 0.003 0.000 0.244 50 G C 0.005 174.935 174.900 0.050 0.000 0.982 50 G CA 0.245 45.371 45.100 0.043 0.000 0.641 50 G HN 0.435 nan 8.290 nan 0.000 0.527 51 I N 2.370 122.981 120.570 0.070 0.000 2.498 51 I HA 0.359 4.531 4.170 0.003 0.000 0.290 51 I C -2.063 174.109 176.117 0.092 0.000 1.032 51 I CA -2.530 58.814 61.300 0.074 0.000 1.073 51 I CB 2.607 40.648 38.000 0.067 0.000 1.251 51 I HN -0.127 nan 8.210 nan 0.000 0.426 52 P HA 0.270 nan 4.420 nan 0.000 0.273 52 P C -2.777 174.496 177.300 -0.044 0.000 1.250 52 P CA -1.630 61.477 63.100 0.012 0.000 0.793 52 P CB -0.174 31.523 31.700 -0.004 0.000 1.011 53 P HA 0.224 nan 4.420 nan 0.000 0.286 53 P C -0.548 176.484 177.300 -0.446 0.000 1.261 53 P CA -0.629 62.098 63.100 -0.621 0.000 0.821 53 P CB 0.339 31.340 31.700 -1.164 0.000 1.013 54 L N 2.311 123.179 121.223 -0.593 0.000 2.462 54 L HA 0.132 4.474 4.340 0.003 0.000 0.272 54 L C 0.078 176.517 176.870 -0.719 0.000 1.166 54 L CA 0.737 55.059 54.840 -0.863 0.000 0.880 54 L CB -0.825 40.158 42.059 -1.794 0.000 1.142 54 L HN 0.334 nan 8.230 nan 0.000 0.473 55 E N 5.936 125.790 120.200 -0.576 0.000 2.063 55 E HA 0.165 4.517 4.350 0.003 0.000 0.265 55 E C 0.291 176.610 176.600 -0.468 0.000 0.919 55 E CA -0.205 55.929 56.400 -0.444 0.000 0.756 55 E CB 0.865 30.381 29.700 -0.306 0.000 1.120 55 E HN 0.729 nan 8.360 nan 0.000 0.414 56 L N 2.618 123.562 121.223 -0.466 0.000 2.592 56 L HA 0.131 4.472 4.340 0.003 0.000 0.227 56 L C 1.295 177.999 176.870 -0.278 0.000 1.127 56 L CA 0.184 54.751 54.840 -0.455 0.000 0.884 56 L CB -0.576 41.200 42.059 -0.471 0.000 1.065 56 L HN 0.772 nan 8.230 nan 0.000 0.457 57 G N 2.342 111.008 108.800 -0.224 0.000 2.627 57 G HA2 -0.390 3.572 3.960 0.003 0.000 0.312 57 G HA3 -0.390 3.572 3.960 0.003 0.000 0.312 57 G C 0.131 174.955 174.900 -0.126 0.000 1.299 57 G CA 0.567 45.577 45.100 -0.150 0.000 0.989 57 G HN 0.579 nan 8.290 nan 0.000 0.547 58 D N 0.070 120.415 120.400 -0.091 0.000 3.139 58 D HA 0.439 5.080 4.640 0.003 0.000 0.268 58 D C -0.097 176.168 176.300 -0.058 0.000 1.322 58 D CA -0.408 53.550 54.000 -0.070 0.000 0.940 58 D CB -0.336 40.435 40.800 -0.048 0.000 1.050 58 D HN 0.510 nan 8.370 nan 0.000 0.503 59 c N 0.953 119.505 118.600 -0.080 0.000 2.455 59 c HA 0.670 5.241 4.570 0.003 0.000 0.320 59 c C 0.580 174.641 174.090 -0.048 0.000 1.226 59 c CA -0.752 55.550 56.329 -0.046 0.000 1.569 59 c CB 1.069 43.557 42.510 -0.037 0.000 2.200 59 c HN 0.599 nan 8.230 nan 0.000 0.491 60 S N 2.885 118.587 115.700 0.003 0.000 2.592 60 S HA 0.335 4.807 4.470 0.003 0.000 0.271 60 S C 0.967 175.602 174.600 0.058 0.000 1.326 60 S CA -0.387 57.830 58.200 0.028 0.000 1.024 60 S CB 0.308 63.545 63.200 0.062 0.000 0.921 60 S HN 0.634 nan 8.310 nan 0.000 0.527 61 I N 1.586 122.195 120.570 0.063 0.000 2.530 61 I HA -0.192 3.980 4.170 0.003 0.000 0.257 61 I C 2.588 178.765 176.117 0.102 0.000 1.179 61 I CA 1.325 62.683 61.300 0.096 0.000 1.440 61 I CB -0.753 37.238 38.000 -0.013 0.000 1.087 61 I HN 0.874 nan 8.210 nan 0.000 0.440 62 A N 0.704 123.554 122.820 0.049 0.000 1.897 62 A HA -0.019 4.303 4.320 0.003 0.000 0.215 62 A C 2.453 180.050 177.584 0.022 0.000 1.181 62 A CA 1.504 53.491 52.037 -0.084 0.000 0.620 62 A CB -1.170 17.672 19.000 -0.264 0.000 0.821 62 A HN 0.413 nan 8.150 nan 0.000 0.443 63 G N -1.478 107.366 108.800 0.073 0.000 2.402 63 G HA2 -0.249 3.713 3.960 0.003 0.000 0.216 63 G HA3 -0.249 3.713 3.960 0.003 0.000 0.216 63 G C 1.373 176.361 174.900 0.147 0.000 1.162 63 G CA 1.084 46.253 45.100 0.116 0.000 0.777 63 G HN 0.650 nan 8.290 nan 0.000 0.539 64 W N 1.302 122.568 121.300 -0.057 0.000 2.354 64 W HA 0.023 4.684 4.660 0.002 0.000 0.315 64 W C 2.286 178.783 176.519 -0.037 0.000 1.206 64 W CA 1.275 58.576 57.345 -0.074 0.000 1.290 64 W CB -0.632 28.736 29.460 -0.153 0.000 1.152 64 W HN 0.131 nan 8.180 nan 0.000 0.489 65 L N 0.024 121.096 121.223 -0.251 0.000 1.988 65 L HA -0.243 4.099 4.340 0.003 0.000 0.207 65 L C 2.694 179.504 176.870 -0.101 0.000 1.071 65 L CA 1.470 56.059 54.840 -0.417 0.000 0.744 65 L CB -1.276 40.591 42.059 -0.321 0.000 0.893 65 L HN -0.030 nan 8.230 nan 0.000 0.433 66 L N 0.051 121.228 121.223 -0.077 0.000 2.189 66 L HA -0.154 4.187 4.340 0.003 0.000 0.214 66 L C 1.082 177.985 176.870 0.056 0.000 1.097 66 L CA 0.916 55.671 54.840 -0.141 0.000 0.764 66 L CB -0.941 40.855 42.059 -0.440 0.000 0.900 66 L HN 0.649 nan 8.230 nan 0.000 0.436 67 G N 1.047 109.885 108.800 0.063 0.000 2.368 67 G HA2 -0.276 3.685 3.960 0.003 0.000 0.290 67 G HA3 -0.276 3.685 3.960 0.003 0.000 0.290 67 G C 0.045 175.006 174.900 0.101 0.000 1.098 67 G CA 0.061 45.203 45.100 0.070 0.000 1.073 67 G HN 0.396 nan 8.290 nan 0.000 0.511 68 N N 0.890 119.654 118.700 0.108 0.000 2.357 68 N HA 0.069 4.810 4.740 0.003 0.000 0.257 68 N C 0.008 175.491 175.510 -0.046 0.000 1.250 68 N CA -0.816 52.208 53.050 -0.043 0.000 0.862 68 N CB 1.078 39.566 38.487 0.002 0.000 1.066 68 N HN 0.211 nan 8.380 nan 0.000 0.468 69 P HA -0.128 nan 4.420 nan 0.000 0.221 69 P C 0.512 177.800 177.300 -0.021 0.000 1.145 69 P CA 1.061 64.135 63.100 -0.043 0.000 0.795 69 P CB 0.395 32.062 31.700 -0.055 0.000 0.775 70 E N -1.069 119.113 120.200 -0.030 0.000 2.511 70 E HA -0.019 4.332 4.350 0.003 0.000 0.196 70 E C 0.808 177.411 176.600 0.006 0.000 1.066 70 E CA 0.352 56.744 56.400 -0.013 0.000 0.871 70 E CB -0.901 28.787 29.700 -0.020 0.000 0.863 70 E HN 0.157 nan 8.360 nan 0.000 0.520 71 c N 0.009 118.625 118.600 0.027 0.000 3.183 71 c HA 0.180 4.752 4.570 0.003 0.000 0.285 71 c C 1.501 175.637 174.090 0.076 0.000 1.313 71 c CA -0.696 55.671 56.329 0.062 0.000 1.711 71 c CB -0.169 42.414 42.510 0.122 0.000 2.135 71 c HN 0.393 nan 8.230 nan 0.000 0.651 72 D N 2.508 122.937 120.400 0.048 0.000 2.191 72 D HA -0.171 4.471 4.640 0.003 0.000 0.190 72 D C 1.377 177.708 176.300 0.050 0.000 1.007 72 D CA 1.335 55.362 54.000 0.045 0.000 0.865 72 D CB -0.161 40.655 40.800 0.026 0.000 0.929 72 D HN 0.644 nan 8.370 nan 0.000 0.447 73 R N 0.485 121.006 120.500 0.035 0.000 3.256 73 R HA 0.438 4.780 4.340 0.003 0.000 0.263 73 R C -0.291 176.015 176.300 0.010 0.000 1.388 73 R CA -0.251 55.864 56.100 0.024 0.000 1.580 73 R CB 0.280 30.587 30.300 0.010 0.000 1.255 73 R HN 0.073 nan 8.270 nan 0.000 0.640 74 L N 1.759 122.998 121.223 0.027 0.000 2.330 74 L HA 0.332 4.673 4.340 0.003 0.000 0.271 74 L C 1.648 178.501 176.870 -0.029 0.000 1.013 74 L CA -1.001 53.821 54.840 -0.030 0.000 0.816 74 L CB 1.899 43.924 42.059 -0.057 0.000 1.287 74 L HN 0.352 nan 8.230 nan 0.000 0.435 75 L N 0.593 121.757 121.223 -0.098 0.000 1.963 75 L HA -0.213 4.129 4.340 0.003 0.000 0.220 75 L C 0.789 177.649 176.870 -0.017 0.000 1.076 75 L CA 1.171 55.966 54.840 -0.075 0.000 0.772 75 L CB -0.261 41.720 42.059 -0.130 0.000 0.892 75 L HN 0.818 nan 8.230 nan 0.000 0.435 76 S N -1.010 114.660 115.700 -0.051 0.000 3.516 76 S HA -0.082 4.390 4.470 0.003 0.000 0.562 76 S C -0.379 174.316 174.600 0.159 0.000 0.655 76 S CA 0.259 58.535 58.200 0.127 0.000 1.400 76 S CB -0.645 62.716 63.200 0.267 0.000 0.946 76 S HN 0.380 nan 8.310 nan 0.000 0.871 77 V N 2.977 123.002 119.914 0.185 0.000 2.881 77 V HA 0.885 5.006 4.120 0.003 0.000 0.316 77 V C -1.398 174.920 176.094 0.374 0.000 1.070 77 V CA -1.448 60.989 62.300 0.227 0.000 0.976 77 V CB 1.906 33.832 31.823 0.172 0.000 1.038 77 V HN 0.437 nan 8.190 nan 0.000 0.446 78 P HA 0.162 nan 4.420 nan 0.000 0.249 78 P C 0.005 177.440 177.300 0.226 0.000 1.229 78 P CA 0.694 63.970 63.100 0.292 0.000 0.788 78 P CB 0.384 32.260 31.700 0.293 0.000 1.072 79 E N -0.098 120.224 120.200 0.203 0.000 2.406 79 E HA 0.348 4.699 4.350 0.003 0.000 0.297 79 E C -1.732 174.931 176.600 0.105 0.000 0.917 79 E CA -0.871 55.536 56.400 0.013 0.000 0.795 79 E CB 0.989 30.706 29.700 0.029 0.000 1.285 79 E HN 0.023 nan 8.360 nan 0.000 0.400 80 W N 2.920 124.195 121.300 -0.043 0.000 3.017 80 W HA 0.650 5.311 4.660 0.003 0.000 0.341 80 W C 0.280 176.766 176.519 -0.055 0.000 1.180 80 W CA -0.211 57.079 57.345 -0.091 0.000 1.097 80 W CB 0.628 29.974 29.460 -0.189 0.000 1.468 80 W HN 0.298 nan 8.180 nan 0.000 0.584 81 S N -0.795 115.057 115.700 0.252 0.000 2.613 81 S HA 0.320 4.791 4.470 0.003 0.000 0.235 81 S C -0.061 174.796 174.600 0.428 0.000 1.073 81 S CA 0.494 58.843 58.200 0.248 0.000 0.899 81 S CB -0.484 62.893 63.200 0.295 0.000 0.818 81 S HN 0.834 nan 8.310 nan 0.000 0.484 82 Y N -0.776 119.653 120.300 0.214 0.000 2.889 82 Y HA 0.826 5.378 4.550 0.003 0.000 0.317 82 Y C -1.165 174.754 175.900 0.032 0.000 1.414 82 Y CA -1.854 56.327 58.100 0.136 0.000 1.091 82 Y CB 0.912 39.400 38.460 0.046 0.000 1.358 82 Y HN -0.006 nan 8.280 nan 0.000 0.487 83 I N 2.418 122.947 120.570 -0.069 0.000 2.533 83 I HA 0.352 4.523 4.170 0.003 0.000 0.290 83 I C -1.072 174.879 176.117 -0.278 0.000 1.056 83 I CA -0.997 60.084 61.300 -0.366 0.000 1.057 83 I CB 2.188 39.986 38.000 -0.337 0.000 1.240 83 I HN 0.551 nan 8.210 nan 0.000 0.423 84 M N 5.796 125.163 119.600 -0.388 0.000 2.080 84 M HA 0.400 4.881 4.480 0.003 0.000 0.350 84 M C -0.467 175.681 176.300 -0.253 0.000 1.173 84 M CA -0.167 54.981 55.300 -0.253 0.000 1.052 84 M CB 1.102 33.551 32.600 -0.251 0.000 1.577 84 M HN 0.473 nan 8.290 nan 0.000 0.455 85 E N 2.213 122.306 120.200 -0.179 0.000 2.263 85 E HA 0.464 4.815 4.350 0.003 0.000 0.264 85 E C -0.918 175.615 176.600 -0.112 0.000 0.923 85 E CA -0.883 55.422 56.400 -0.159 0.000 0.802 85 E CB 2.563 32.179 29.700 -0.140 0.000 1.228 85 E HN 0.494 nan 8.360 nan 0.000 0.417 86 K N 1.090 121.434 120.400 -0.094 0.000 2.098 86 K HA 0.117 4.439 4.320 0.003 0.000 0.257 86 K C -0.303 176.267 176.600 -0.050 0.000 0.999 86 K CA -0.406 55.841 56.287 -0.067 0.000 0.924 86 K CB 0.748 33.213 32.500 -0.058 0.000 1.028 86 K HN 0.311 nan 8.250 nan 0.000 0.466 87 E N 2.566 122.744 120.200 -0.037 0.000 2.081 87 E HA -0.030 4.321 4.350 0.003 0.000 0.270 87 E C -1.251 175.341 176.600 -0.012 0.000 1.180 87 E CA 0.197 56.584 56.400 -0.022 0.000 0.926 87 E CB -0.457 29.235 29.700 -0.014 0.000 1.035 87 E HN 0.449 nan 8.360 nan 0.000 0.418 88 N N 4.131 122.827 118.700 -0.007 0.000 2.781 88 N HA -0.100 4.642 4.740 0.003 0.000 0.267 88 N C -2.360 173.147 175.510 -0.005 0.000 1.172 88 N CA 0.400 53.451 53.050 0.002 0.000 0.659 88 N CB -1.026 37.464 38.487 0.006 0.000 0.941 88 N HN 0.452 nan 8.380 nan 0.000 0.563 89 P HA -0.051 nan 4.420 nan 0.000 0.230 89 P C 1.231 178.525 177.300 -0.010 0.000 1.158 89 P CA 0.527 63.617 63.100 -0.018 0.000 0.769 89 P CB 0.365 32.053 31.700 -0.021 0.000 0.807 90 R N -0.820 119.681 120.500 0.002 0.000 2.198 90 R HA -0.158 4.184 4.340 0.003 0.000 0.155 90 R C -0.740 175.564 176.300 0.007 0.000 0.877 90 R CA 2.041 58.143 56.100 0.003 0.000 1.870 90 R CB -2.264 28.033 30.300 -0.005 0.000 0.812 90 R HN 0.199 nan 8.270 nan 0.000 0.662 91 D N 0.806 121.208 120.400 0.005 0.000 2.524 91 D HA 0.425 5.067 4.640 0.003 0.000 0.222 91 D C 0.584 176.901 176.300 0.029 0.000 1.142 91 D CA 0.829 54.835 54.000 0.011 0.000 0.973 91 D CB 0.763 41.564 40.800 0.002 0.000 1.025 91 D HN 0.509 nan 8.370 nan 0.000 0.519 92 G N 0.686 109.510 108.800 0.041 0.000 2.930 92 G HA2 0.247 4.209 3.960 0.003 0.000 0.209 92 G HA3 0.247 4.209 3.960 0.003 0.000 0.209 92 G C 0.102 175.067 174.900 0.108 0.000 2.018 92 G CA -0.339 44.795 45.100 0.057 0.000 0.751 92 G HN 0.338 nan 8.290 nan 0.000 0.770 93 L N 2.633 123.936 121.223 0.133 0.000 2.352 93 L HA 0.168 4.510 4.340 0.003 0.000 0.272 93 L C 1.922 178.931 176.870 0.230 0.000 1.109 93 L CA -0.796 54.201 54.840 0.261 0.000 0.952 93 L CB 0.783 42.992 42.059 0.250 0.000 1.314 93 L HN 0.698 nan 8.230 nan 0.000 0.427 94 c N 1.264 119.943 118.600 0.132 0.000 2.403 94 c HA -0.218 4.354 4.570 0.003 0.000 0.277 94 c C 1.230 175.372 174.090 0.087 0.000 1.248 94 c CA 0.088 56.426 56.329 0.015 0.000 1.762 94 c CB -1.031 41.397 42.510 -0.136 0.000 2.014 94 c HN 0.611 nan 8.230 nan 0.000 0.486 95 Y N 4.860 125.223 120.300 0.104 0.000 2.404 95 Y HA 0.417 4.968 4.550 0.002 0.000 0.344 95 Y C -1.860 174.197 175.900 0.263 0.000 0.995 95 Y CA -2.777 55.459 58.100 0.227 0.000 1.201 95 Y CB 0.603 39.285 38.460 0.370 0.000 1.151 95 Y HN 0.260 nan 8.280 nan 0.000 0.517 96 P HA 0.140 nan 4.420 nan 0.000 0.266 96 P C -0.124 177.328 177.300 0.253 0.000 1.195 96 P CA 0.765 63.952 63.100 0.143 0.000 0.768 96 P CB 1.603 33.311 31.700 0.014 0.000 0.838 97 G N 1.093 110.015 108.800 0.204 0.000 3.019 97 G HA2 0.485 4.446 3.960 0.003 0.000 0.125 97 G HA3 0.485 4.446 3.960 0.003 0.000 0.125 97 G C -0.801 174.180 174.900 0.136 0.000 1.193 97 G CA 0.474 45.681 45.100 0.178 0.000 1.432 97 G HN 0.937 nan 8.290 nan 0.000 0.687 98 S N -1.559 114.233 115.700 0.153 0.000 2.710 98 S HA 0.564 5.035 4.470 0.003 0.000 0.274 98 S C -2.109 172.604 174.600 0.187 0.000 1.029 98 S CA -0.499 57.785 58.200 0.139 0.000 0.864 98 S CB 0.978 64.236 63.200 0.097 0.000 1.103 98 S HN 1.575 nan 8.310 nan 0.000 0.460 99 F N 1.998 121.960 119.950 0.019 0.000 2.831 99 F HA 0.435 4.963 4.527 0.003 0.000 0.346 99 F C -0.339 175.524 175.800 0.105 0.000 1.224 99 F CA -0.691 57.328 58.000 0.032 0.000 1.048 99 F CB 1.282 40.162 39.000 -0.201 0.000 1.339 99 F HN 0.726 nan 8.300 nan 0.000 0.514 100 N N 4.647 123.554 118.700 0.346 0.000 2.407 100 N HA -0.025 4.717 4.740 0.003 0.000 0.250 100 N C -0.201 175.575 175.510 0.443 0.000 1.236 100 N CA 0.958 54.174 53.050 0.277 0.000 0.879 100 N CB 0.373 38.905 38.487 0.076 0.000 1.088 100 N HN 0.651 nan 8.380 nan 0.000 0.450 101 D N 0.430 121.028 120.400 0.330 0.000 2.689 101 D HA -0.251 4.390 4.640 0.003 0.000 0.237 101 D C 0.605 177.251 176.300 0.576 0.000 1.148 101 D CA 0.522 54.752 54.000 0.384 0.000 0.656 101 D CB -0.874 40.091 40.800 0.275 0.000 1.050 101 D HN 0.595 nan 8.370 nan 0.000 0.426 102 Y N 0.719 121.171 120.300 0.253 0.000 2.184 102 Y HA -0.099 4.453 4.550 0.003 0.000 0.290 102 Y C 2.062 177.948 175.900 -0.024 0.000 1.129 102 Y CA 1.939 60.061 58.100 0.037 0.000 1.144 102 Y CB 0.060 38.496 38.460 -0.040 0.000 0.995 102 Y HN -0.029 nan 8.280 nan 0.000 0.513 103 E N 0.293 120.454 120.200 -0.065 0.000 2.118 103 E HA -0.179 4.173 4.350 0.003 0.000 0.195 103 E C 2.121 178.648 176.600 -0.122 0.000 0.992 103 E CA 1.487 57.764 56.400 -0.206 0.000 0.804 103 E CB -0.169 29.469 29.700 -0.103 0.000 0.741 103 E HN 0.417 nan 8.360 nan 0.000 0.458 104 E N 0.127 120.363 120.200 0.059 0.000 2.051 104 E HA -0.177 4.175 4.350 0.003 0.000 0.192 104 E C 2.134 178.795 176.600 0.101 0.000 0.991 104 E CA 0.641 57.145 56.400 0.174 0.000 0.799 104 E CB -0.351 29.563 29.700 0.356 0.000 0.748 104 E HN 0.188 nan 8.360 nan 0.000 0.449 105 L N 1.919 123.112 121.223 -0.049 0.000 2.042 105 L HA -0.207 4.135 4.340 0.003 0.000 0.210 105 L C 2.029 178.662 176.870 -0.394 0.000 1.076 105 L CA 1.878 56.371 54.840 -0.579 0.000 0.749 105 L CB -0.277 41.230 42.059 -0.922 0.000 0.893 105 L HN -0.025 nan 8.230 nan 0.000 0.432 106 K N -1.534 118.637 120.400 -0.381 0.000 2.097 106 K HA -0.229 4.093 4.320 0.003 0.000 0.206 106 K C 2.184 178.684 176.600 -0.167 0.000 1.049 106 K CA 1.499 57.585 56.287 -0.335 0.000 0.933 106 K CB -0.636 31.585 32.500 -0.465 0.000 0.717 106 K HN 0.574 nan 8.250 nan 0.000 0.442 107 H N 1.031 119.989 119.070 -0.186 0.000 2.387 107 H HA -0.090 4.467 4.556 0.002 0.000 0.299 107 H C 2.108 177.392 175.328 -0.072 0.000 1.090 107 H CA 1.052 57.036 56.048 -0.106 0.000 1.332 107 H CB 0.231 29.947 29.762 -0.077 0.000 1.386 107 H HN 0.059 nan 8.280 nan 0.000 0.516 108 L N 0.615 121.780 121.223 -0.097 0.000 2.093 108 L HA -0.112 4.229 4.340 0.003 0.000 0.208 108 L C 1.759 178.543 176.870 -0.142 0.000 1.085 108 L CA 1.138 55.907 54.840 -0.118 0.000 0.755 108 L CB -0.500 41.493 42.059 -0.110 0.000 0.904 108 L HN 0.177 nan 8.230 nan 0.000 0.435 109 L N -0.477 120.666 121.223 -0.132 0.000 2.591 109 L HA 0.110 4.452 4.340 0.003 0.000 0.228 109 L C 2.535 179.483 176.870 0.130 0.000 1.133 109 L CA 1.307 56.133 54.840 -0.023 0.000 0.880 109 L CB -1.088 40.942 42.059 -0.047 0.000 1.033 109 L HN 0.526 nan 8.230 nan 0.000 0.450 110 S N -2.671 113.023 115.700 -0.010 0.000 2.423 110 S HA -0.021 4.451 4.470 0.003 0.000 0.231 110 S C 1.064 175.785 174.600 0.202 0.000 1.014 110 S CA 0.655 58.895 58.200 0.066 0.000 0.965 110 S CB -0.103 63.059 63.200 -0.063 0.000 0.785 110 S HN 0.345 nan 8.310 nan 0.000 0.495 111 S N -0.629 115.054 115.700 -0.027 0.000 2.572 111 S HA 0.662 5.134 4.470 0.003 0.000 0.274 111 S C -1.450 172.875 174.600 -0.457 0.000 1.150 111 S CA -0.574 57.500 58.200 -0.210 0.000 0.944 111 S CB 1.846 64.972 63.200 -0.124 0.000 1.071 111 S HN 0.248 nan 8.310 nan 0.000 0.479 112 V N 5.496 124.935 119.914 -0.792 0.000 2.851 112 V HA 0.498 4.620 4.120 0.003 0.000 0.307 112 V C 0.733 176.522 176.094 -0.509 0.000 1.129 112 V CA -0.750 61.117 62.300 -0.721 0.000 0.932 112 V CB 2.184 33.312 31.823 -1.158 0.000 1.024 112 V HN 0.996 nan 8.190 nan 0.000 0.426 113 K N 2.062 122.306 120.400 -0.259 0.000 2.098 113 K HA 0.120 4.441 4.320 0.003 0.000 0.203 113 K C 0.417 177.013 176.600 -0.005 0.000 1.051 113 K CA 0.753 56.966 56.287 -0.123 0.000 0.957 113 K CB 0.214 32.675 32.500 -0.065 0.000 0.738 113 K HN 0.796 nan 8.250 nan 0.000 0.447 114 H N -1.543 117.466 119.070 -0.102 0.000 3.026 114 H HA 0.191 4.749 4.556 0.002 0.000 0.352 114 H C -2.209 173.169 175.328 0.083 0.000 1.090 114 H CA -0.690 55.350 56.048 -0.013 0.000 1.268 114 H CB 1.329 31.091 29.762 0.001 0.000 1.816 114 H HN 0.018 nan 8.280 nan 0.000 0.518 115 F N 4.867 124.460 119.950 -0.595 0.000 2.828 115 F HA 0.276 4.805 4.527 0.002 0.000 0.355 115 F C -1.302 174.339 175.800 -0.265 0.000 1.200 115 F CA -0.368 57.440 58.000 -0.320 0.000 1.062 115 F CB 1.110 40.062 39.000 -0.080 0.000 1.351 115 F HN 0.561 nan 8.300 nan 0.000 0.504 116 E N 5.850 125.660 120.200 -0.649 0.000 2.210 116 E HA 0.245 4.597 4.350 0.003 0.000 0.266 116 E C -1.200 175.188 176.600 -0.354 0.000 0.883 116 E CA -0.950 55.226 56.400 -0.373 0.000 0.761 116 E CB 1.542 31.122 29.700 -0.200 0.000 1.156 116 E HN 0.534 nan 8.360 nan 0.000 0.412 117 K N 3.276 123.529 120.400 -0.245 0.000 2.298 117 K HA 0.307 4.628 4.320 0.003 0.000 0.280 117 K C -1.207 175.257 176.600 -0.227 0.000 1.032 117 K CA -0.324 55.747 56.287 -0.360 0.000 0.958 117 K CB 1.281 33.591 32.500 -0.318 0.000 0.978 117 K HN 0.327 nan 8.250 nan 0.000 0.472 118 V N 4.117 123.901 119.914 -0.218 0.000 2.777 118 V HA 0.301 4.423 4.120 0.003 0.000 0.306 118 V C -1.307 174.762 176.094 -0.042 0.000 1.112 118 V CA -0.985 61.276 62.300 -0.064 0.000 0.917 118 V CB 1.769 33.532 31.823 -0.100 0.000 1.018 118 V HN 0.902 nan 8.190 nan 0.000 0.426 119 K N 5.776 126.147 120.400 -0.050 0.000 2.383 119 K HA 0.404 4.726 4.320 0.003 0.000 0.286 119 K C 0.517 176.902 176.600 -0.357 0.000 1.051 119 K CA 0.365 56.393 56.287 -0.432 0.000 0.974 119 K CB 0.814 33.064 32.500 -0.417 0.000 0.968 119 K HN 0.822 nan 8.250 nan 0.000 0.475 120 I N 1.375 121.682 120.570 -0.440 0.000 4.338 120 I HA 0.157 4.328 4.170 0.003 0.000 0.315 120 I C -0.047 175.915 176.117 -0.258 0.000 1.262 120 I CA -0.398 60.623 61.300 -0.465 0.000 1.298 120 I CB 0.396 37.882 38.000 -0.856 0.000 1.257 120 I HN 0.347 nan 8.210 nan 0.000 0.444 121 L N 3.661 124.728 121.223 -0.260 0.000 2.495 121 L HA 0.551 4.893 4.340 0.003 0.000 0.248 121 L C -2.585 174.140 176.870 -0.241 0.000 1.229 121 L CA -1.559 53.149 54.840 -0.220 0.000 0.942 121 L CB 0.857 42.831 42.059 -0.143 0.000 1.242 121 L HN -0.119 nan 8.230 nan 0.000 0.484 122 P HA -0.016 nan 4.420 nan 0.000 0.264 122 P C 0.675 177.893 177.300 -0.136 0.000 1.183 122 P CA 0.126 63.103 63.100 -0.205 0.000 0.763 122 P CB 0.892 32.491 31.700 -0.168 0.000 0.807 123 K N 2.605 122.987 120.400 -0.030 0.000 2.089 123 K HA -0.256 4.066 4.320 0.003 0.000 0.210 123 K C 0.975 177.632 176.600 0.095 0.000 1.048 123 K CA 1.917 58.274 56.287 0.116 0.000 0.926 123 K CB -0.232 32.328 32.500 0.099 0.000 0.714 123 K HN 0.455 nan 8.250 nan 0.000 0.448 124 D N 0.212 120.618 120.400 0.010 0.000 2.133 124 D HA -0.206 4.436 4.640 0.003 0.000 0.192 124 D C 1.712 178.005 176.300 -0.012 0.000 1.001 124 D CA 1.408 55.408 54.000 0.001 0.000 0.844 124 D CB -0.305 40.478 40.800 -0.028 0.000 0.944 124 D HN 0.277 nan 8.370 nan 0.000 0.447 125 R N -0.608 119.827 120.500 -0.108 0.000 2.339 125 R HA -0.003 4.338 4.340 0.003 0.000 0.199 125 R C 0.694 176.887 176.300 -0.178 0.000 1.018 125 R CA 0.038 56.031 56.100 -0.178 0.000 1.036 125 R CB -0.233 29.896 30.300 -0.285 0.000 0.899 125 R HN 0.289 nan 8.270 nan 0.000 0.473 126 W N 2.608 123.901 121.300 -0.012 0.000 2.564 126 W HA 0.017 4.679 4.660 0.002 0.000 0.447 126 W C 0.592 177.136 176.519 0.043 0.000 0.701 126 W CA -0.419 56.941 57.345 0.025 0.000 2.223 126 W CB -0.266 29.190 29.460 -0.008 0.000 0.990 126 W HN -0.042 nan 8.180 nan 0.000 0.698 127 T N -2.057 112.598 114.554 0.169 0.000 2.937 127 T HA -0.011 4.341 4.350 0.003 0.000 0.316 127 T C 0.829 175.564 174.700 0.058 0.000 1.079 127 T CA 0.481 62.628 62.100 0.078 0.000 1.131 127 T CB 1.293 70.171 68.868 0.017 0.000 1.000 127 T HN 0.538 nan 8.240 nan 0.000 0.549 128 Q N -0.511 119.245 119.800 -0.074 0.000 2.676 128 Q HA -0.155 4.187 4.340 0.003 0.000 0.154 128 Q C -0.289 175.361 176.000 -0.583 0.000 0.594 128 Q CA 1.421 57.040 55.803 -0.307 0.000 1.222 128 Q CB -1.100 27.413 28.738 -0.375 0.000 1.001 128 Q HN 0.963 nan 8.270 nan 0.000 1.091 129 H N -0.705 118.304 119.070 -0.101 0.000 2.865 129 H HA 0.393 4.951 4.556 0.003 0.000 0.372 129 H C -0.383 174.858 175.328 -0.145 0.000 1.173 129 H CA -0.422 55.496 56.048 -0.215 0.000 1.147 129 H CB 1.786 31.325 29.762 -0.371 0.000 1.805 129 H HN -0.107 nan 8.280 nan 0.000 0.553 130 T N 0.788 115.311 114.554 -0.052 0.000 2.910 130 T HA 0.142 4.494 4.350 0.003 0.000 0.293 130 T C 0.931 175.559 174.700 -0.119 0.000 1.015 130 T CA 0.122 62.164 62.100 -0.096 0.000 1.094 130 T CB 0.916 69.691 68.868 -0.155 0.000 0.968 130 T HN 0.603 nan 8.240 nan 0.000 0.521 131 T N 0.406 114.901 114.554 -0.099 0.000 3.009 131 T HA 0.065 4.416 4.350 0.003 0.000 0.267 131 T C 2.017 176.664 174.700 -0.087 0.000 0.942 131 T CA 0.243 62.300 62.100 -0.072 0.000 0.883 131 T CB 0.168 69.051 68.868 0.025 0.000 1.192 131 T HN 0.783 nan 8.240 nan 0.000 0.524 132 T N -0.374 114.107 114.554 -0.122 0.000 3.107 132 T HA 0.288 4.640 4.350 0.003 0.000 0.249 132 T C 1.335 175.924 174.700 -0.186 0.000 1.096 132 T CA 0.146 62.182 62.100 -0.107 0.000 1.012 132 T CB -0.330 68.486 68.868 -0.086 0.000 0.977 132 T HN 0.282 nan 8.240 nan 0.000 0.527 133 G N 0.224 108.815 108.800 -0.349 0.000 2.238 133 G HA2 0.414 4.376 3.960 0.003 0.000 0.234 133 G HA3 0.414 4.376 3.960 0.003 0.000 0.234 133 G C 0.209 174.908 174.900 -0.335 0.000 1.181 133 G CA -0.011 44.723 45.100 -0.611 0.000 0.871 133 G HN 0.833 nan 8.290 nan 0.000 0.490 134 G N -0.736 107.918 108.800 -0.243 0.000 2.649 134 G HA2 0.695 4.656 3.960 0.003 0.000 0.290 134 G HA3 0.695 4.656 3.960 0.003 0.000 0.290 134 G C -1.062 173.979 174.900 0.235 0.000 1.426 134 G CA 0.383 45.558 45.100 0.126 0.000 0.794 134 G HN 1.315 nan 8.290 nan 0.000 0.483 135 S N -1.313 114.628 115.700 0.402 0.000 2.595 135 S HA 0.555 5.027 4.470 0.003 0.000 0.281 135 S C 1.001 175.736 174.600 0.226 0.000 1.117 135 S CA -0.496 57.930 58.200 0.377 0.000 0.873 135 S CB 2.188 65.784 63.200 0.660 0.000 1.108 135 S HN 0.557 nan 8.310 nan 0.000 0.477 136 R N 1.977 122.569 120.500 0.152 0.000 2.120 136 R HA 0.161 4.502 4.340 0.003 0.000 0.234 136 R C 2.190 178.533 176.300 0.072 0.000 1.123 136 R CA 2.098 58.250 56.100 0.088 0.000 0.975 136 R CB -1.154 29.182 30.300 0.060 0.000 0.866 136 R HN 0.756 nan 8.270 nan 0.000 0.446 137 A N -1.195 121.673 122.820 0.079 0.000 2.067 137 A HA -0.095 4.227 4.320 0.003 0.000 0.219 137 A C 1.306 178.898 177.584 0.013 0.000 1.158 137 A CA 1.281 53.336 52.037 0.030 0.000 0.661 137 A CB -0.361 18.631 19.000 -0.013 0.000 0.801 137 A HN 0.403 nan 8.150 nan 0.000 0.452 138 c N 0.799 119.419 118.600 0.033 0.000 2.395 138 c HA 0.629 5.200 4.570 0.003 0.000 0.315 138 c C 1.294 175.372 174.090 -0.019 0.000 1.399 138 c CA -0.962 55.333 56.329 -0.056 0.000 1.788 138 c CB -2.085 40.336 42.510 -0.149 0.000 2.564 138 c HN 0.642 nan 8.230 nan 0.000 0.552 139 A N 0.622 123.444 122.820 0.004 0.000 2.540 139 A HA 0.390 4.712 4.320 0.003 0.000 0.239 139 A C -0.033 177.554 177.584 0.005 0.000 1.061 139 A CA 0.632 52.679 52.037 0.015 0.000 0.758 139 A CB 0.259 19.268 19.000 0.015 0.000 0.991 139 A HN 0.403 nan 8.150 nan 0.000 0.502 140 V N 3.041 122.965 119.914 0.016 0.000 2.305 140 V HA 0.333 4.455 4.120 0.003 0.000 0.275 140 V C 0.372 176.475 176.094 0.014 0.000 1.020 140 V CA 0.446 62.754 62.300 0.013 0.000 0.811 140 V CB 0.295 32.131 31.823 0.021 0.000 1.031 140 V HN 1.285 nan 8.190 nan 0.000 0.439 141 S N 3.747 119.453 115.700 0.010 0.000 3.783 141 S HA -0.177 4.294 4.470 0.003 0.000 0.360 141 S C 1.385 175.991 174.600 0.011 0.000 1.006 141 S CA 1.242 59.448 58.200 0.009 0.000 1.115 141 S CB -1.296 61.910 63.200 0.010 0.000 0.893 141 S HN 2.131 nan 8.310 nan 0.000 0.475 142 G N 0.032 108.839 108.800 0.011 0.000 2.155 142 G HA2 -0.321 3.640 3.960 0.003 0.000 0.257 142 G HA3 -0.321 3.640 3.960 0.003 0.000 0.257 142 G C -0.306 174.604 174.900 0.016 0.000 0.983 142 G CA 0.281 45.388 45.100 0.012 0.000 0.676 142 G HN 0.640 nan 8.290 nan 0.000 0.528 143 N N 1.021 119.732 118.700 0.019 0.000 2.392 143 N HA 0.496 5.238 4.740 0.003 0.000 0.283 143 N C -2.765 172.767 175.510 0.036 0.000 1.003 143 N CA -1.753 51.312 53.050 0.024 0.000 0.892 143 N CB 1.691 40.191 38.487 0.023 0.000 1.193 143 N HN -0.079 nan 8.380 nan 0.000 0.487 144 P HA -0.041 nan 4.420 nan 0.000 0.255 144 P C -0.222 177.127 177.300 0.083 0.000 1.161 144 P CA 0.768 63.907 63.100 0.064 0.000 0.768 144 P CB 0.515 32.244 31.700 0.049 0.000 0.746 145 S N 2.978 118.746 115.700 0.115 0.000 2.911 145 S HA 0.824 5.295 4.470 0.003 0.000 0.319 145 S C -1.560 173.203 174.600 0.272 0.000 1.154 145 S CA -0.459 57.830 58.200 0.148 0.000 0.857 145 S CB 0.618 63.870 63.200 0.087 0.000 1.279 145 S HN 0.204 nan 8.310 nan 0.000 0.593 146 F N 0.067 120.042 119.950 0.041 0.000 2.745 146 F HA 0.608 5.136 4.527 0.003 0.000 0.316 146 F C -1.607 174.192 175.800 -0.002 0.000 1.155 146 F CA -1.496 56.532 58.000 0.047 0.000 0.937 146 F CB 0.757 39.883 39.000 0.210 0.000 1.361 146 F HN 0.575 nan 8.300 nan 0.000 0.472 147 F N 4.275 123.781 119.950 -0.740 0.000 2.569 147 F HA 0.137 4.666 4.527 0.003 0.000 0.395 147 F C 1.678 177.454 175.800 -0.040 0.000 1.028 147 F CA 0.104 57.854 58.000 -0.416 0.000 1.158 147 F CB 0.144 38.777 39.000 -0.612 0.000 1.023 147 F HN 0.286 nan 8.300 nan 0.000 0.547 148 R N 2.075 122.658 120.500 0.139 0.000 2.117 148 R HA -0.197 4.145 4.340 0.003 0.000 0.243 148 R C 1.302 177.736 176.300 0.224 0.000 1.143 148 R CA 1.240 57.436 56.100 0.160 0.000 0.968 148 R CB -0.332 30.012 30.300 0.073 0.000 0.863 148 R HN 0.602 nan 8.270 nan 0.000 0.444 149 N N -0.439 118.381 118.700 0.200 0.000 2.412 149 N HA 0.029 4.771 4.740 0.003 0.000 0.184 149 N C 0.401 176.088 175.510 0.296 0.000 1.101 149 N CA 0.534 53.735 53.050 0.252 0.000 0.881 149 N CB 0.315 38.884 38.487 0.136 0.000 0.969 149 N HN 0.094 nan 8.380 nan 0.000 0.459 150 M N -0.132 119.658 119.600 0.318 0.000 2.849 150 M HA 0.431 4.913 4.480 0.003 0.000 0.299 150 M C -0.309 176.243 176.300 0.420 0.000 1.223 150 M CA -0.949 54.562 55.300 0.352 0.000 0.856 150 M CB 1.394 34.234 32.600 0.401 0.000 1.680 150 M HN -0.444 nan 8.290 nan 0.000 0.506 151 V N 0.974 121.068 119.914 0.300 0.000 2.462 151 V HA 0.201 4.322 4.120 0.003 0.000 0.288 151 V C -1.379 174.726 176.094 0.018 0.000 1.020 151 V CA -0.676 61.709 62.300 0.142 0.000 0.857 151 V CB 1.880 33.737 31.823 0.057 0.000 1.013 151 V HN 0.856 nan 8.190 nan 0.000 0.431 152 W N 7.187 128.251 121.300 -0.393 0.000 2.351 152 W HA 0.397 5.059 4.660 0.003 0.000 0.421 152 W C -0.270 176.023 176.519 -0.377 0.000 1.000 152 W CA -1.349 55.682 57.345 -0.524 0.000 1.610 152 W CB 0.183 29.081 29.460 -0.936 0.000 1.700 152 W HN 0.461 nan 8.180 nan 0.000 0.351 153 L N 7.264 128.507 121.223 0.034 0.000 2.530 153 L HA 0.052 4.394 4.340 0.003 0.000 0.273 153 L C 1.218 178.162 176.870 0.124 0.000 1.141 153 L CA 0.498 55.263 54.840 -0.125 0.000 0.905 153 L CB -0.228 41.572 42.059 -0.431 0.000 1.202 153 L HN 0.290 nan 8.230 nan 0.000 0.473 154 T N 0.076 114.583 114.554 -0.078 0.000 2.807 154 T HA 0.463 4.815 4.350 0.003 0.000 0.277 154 T C -0.333 174.376 174.700 0.014 0.000 1.006 154 T CA -1.216 60.812 62.100 -0.119 0.000 1.006 154 T CB 1.478 70.047 68.868 -0.498 0.000 1.274 154 T HN 0.496 nan 8.240 nan 0.000 0.569 155 K N 0.328 120.737 120.400 0.015 0.000 2.326 155 K HA 0.375 4.697 4.320 0.003 0.000 0.275 155 K C -0.401 176.163 176.600 -0.061 0.000 1.018 155 K CA -0.714 55.609 56.287 0.060 0.000 0.962 155 K CB 0.628 33.166 32.500 0.064 0.000 0.953 155 K HN 0.650 nan 8.250 nan 0.000 0.475 156 K N 2.185 122.537 120.400 -0.080 0.000 2.235 156 K HA 0.297 4.619 4.320 0.003 0.000 0.266 156 K C 0.445 177.005 176.600 -0.068 0.000 0.980 156 K CA 0.265 56.497 56.287 -0.092 0.000 0.849 156 K CB 1.024 33.450 32.500 -0.123 0.000 1.098 156 K HN 0.867 nan 8.250 nan 0.000 0.445 157 G N 2.321 111.086 108.800 -0.059 0.000 2.596 157 G HA2 -0.306 3.656 3.960 0.003 0.000 0.304 157 G HA3 -0.306 3.656 3.960 0.003 0.000 0.304 157 G C 0.181 175.062 174.900 -0.032 0.000 1.189 157 G CA 0.389 45.463 45.100 -0.043 0.000 0.986 157 G HN 0.565 nan 8.290 nan 0.000 0.548 158 S N 1.585 117.275 115.700 -0.017 0.000 2.661 158 S HA 0.466 4.937 4.470 0.003 0.000 0.245 158 S C -0.157 174.456 174.600 0.021 0.000 1.117 158 S CA -0.187 58.013 58.200 0.001 0.000 1.091 158 S CB 0.035 63.236 63.200 0.002 0.000 0.887 158 S HN 0.605 nan 8.310 nan 0.000 0.491 159 N N 0.931 119.642 118.700 0.019 0.000 2.310 159 N HA 0.326 5.068 4.740 0.003 0.000 0.292 159 N C -1.810 173.740 175.510 0.068 0.000 1.049 159 N CA -0.400 52.674 53.050 0.040 0.000 0.849 159 N CB 1.452 39.938 38.487 -0.001 0.000 1.532 159 N HN 0.287 nan 8.380 nan 0.000 0.479 160 Y N 3.667 123.978 120.300 0.017 0.000 2.863 160 Y HA 0.455 5.006 4.550 0.002 0.000 0.348 160 Y C -2.277 173.677 175.900 0.090 0.000 1.028 160 Y CA -1.905 56.239 58.100 0.074 0.000 1.213 160 Y CB 0.928 39.473 38.460 0.142 0.000 1.120 160 Y HN 0.419 nan 8.280 nan 0.000 0.598 161 P HA -0.012 nan 4.420 nan 0.000 0.269 161 P C -0.476 176.991 177.300 0.278 0.000 1.215 161 P CA -0.052 63.106 63.100 0.096 0.000 0.780 161 P CB 0.750 32.405 31.700 -0.076 0.000 0.898 162 V N 0.751 120.818 119.914 0.255 0.000 2.790 162 V HA 0.064 4.185 4.120 0.003 0.000 0.304 162 V C 0.877 177.153 176.094 0.302 0.000 1.142 162 V CA 0.438 62.896 62.300 0.264 0.000 1.282 162 V CB -1.030 30.908 31.823 0.191 0.000 0.877 162 V HN 0.693 nan 8.190 nan 0.000 0.504 163 A N 5.827 128.783 122.820 0.227 0.000 2.274 163 A HA 0.677 4.998 4.320 0.003 0.000 0.309 163 A C -0.007 177.726 177.584 0.248 0.000 1.226 163 A CA -0.677 51.424 52.037 0.106 0.000 0.853 163 A CB 0.485 19.256 19.000 -0.383 0.000 1.146 163 A HN 0.867 nan 8.150 nan 0.000 0.518 164 K N 1.104 121.739 120.400 0.392 0.000 2.371 164 K HA 0.707 5.028 4.320 0.003 0.000 0.251 164 K C -0.341 176.407 176.600 0.247 0.000 0.934 164 K CA -0.530 55.930 56.287 0.288 0.000 0.798 164 K CB 2.722 35.325 32.500 0.171 0.000 1.204 164 K HN 0.943 nan 8.250 nan 0.000 0.427 165 G N 0.554 109.490 108.800 0.227 0.000 2.732 165 G HA2 0.526 4.487 3.960 0.003 0.000 0.296 165 G HA3 0.526 4.487 3.960 0.003 0.000 0.296 165 G C -1.389 173.619 174.900 0.180 0.000 1.448 165 G CA -0.408 44.727 45.100 0.058 0.000 0.911 165 G HN 0.423 nan 8.290 nan 0.000 0.528 166 S N -0.863 114.900 115.700 0.105 0.000 2.651 166 S HA 0.796 5.267 4.470 0.003 0.000 0.279 166 S C -1.926 172.789 174.600 0.193 0.000 1.148 166 S CA -0.678 57.609 58.200 0.145 0.000 0.837 166 S CB 2.116 65.351 63.200 0.059 0.000 1.138 166 S HN 1.064 nan 8.310 nan 0.000 0.478 167 Y N 1.943 122.271 120.300 0.047 0.000 2.287 167 Y HA 0.414 4.966 4.550 0.002 0.000 0.321 167 Y C -1.246 174.676 175.900 0.037 0.000 1.173 167 Y CA -0.625 57.496 58.100 0.035 0.000 1.124 167 Y CB 0.964 39.456 38.460 0.052 0.000 1.201 167 Y HN 0.693 nan 8.280 nan 0.000 0.421 168 N N 4.745 123.062 118.700 -0.638 0.000 2.408 168 N HA 0.051 4.793 4.740 0.003 0.000 0.257 168 N C -0.791 174.216 175.510 -0.839 0.000 1.064 168 N CA 0.026 52.786 53.050 -0.482 0.000 0.952 168 N CB 0.590 38.939 38.487 -0.230 0.000 1.093 168 N HN 0.784 nan 8.380 nan 0.000 0.490 169 N N 2.650 121.095 118.700 -0.424 0.000 2.466 169 N HA 0.004 4.746 4.740 0.003 0.000 0.263 169 N C 0.722 176.189 175.510 -0.071 0.000 1.178 169 N CA -0.001 52.952 53.050 -0.161 0.000 0.983 169 N CB 0.144 38.673 38.487 0.070 0.000 1.331 169 N HN 0.538 nan 8.380 nan 0.000 0.500 170 T N -1.165 113.389 114.554 0.001 0.000 3.037 170 T HA -0.058 4.293 4.350 0.003 0.000 0.251 170 T C 1.871 176.638 174.700 0.112 0.000 1.079 170 T CA 0.475 62.701 62.100 0.210 0.000 1.067 170 T CB -0.465 68.523 68.868 0.200 0.000 0.948 170 T HN 0.381 nan 8.240 nan 0.000 0.496 171 S N 1.961 117.706 115.700 0.075 0.000 2.434 171 S HA -0.028 4.444 4.470 0.003 0.000 0.243 171 S C 2.243 176.830 174.600 -0.021 0.000 1.045 171 S CA 1.604 59.835 58.200 0.051 0.000 1.019 171 S CB -1.351 61.886 63.200 0.061 0.000 0.811 171 S HN 1.503 nan 8.310 nan 0.000 0.485 172 G N 0.104 108.782 108.800 -0.203 0.000 2.194 172 G HA2 -0.182 3.779 3.960 0.003 0.000 0.236 172 G HA3 -0.182 3.779 3.960 0.003 0.000 0.236 172 G C -0.201 174.583 174.900 -0.194 0.000 0.987 172 G CA 0.214 45.180 45.100 -0.222 0.000 0.635 172 G HN 0.675 nan 8.290 nan 0.000 0.520 173 E N -0.183 119.927 120.200 -0.150 0.000 2.359 173 E HA 0.508 4.860 4.350 0.003 0.000 0.266 173 E C -0.278 176.263 176.600 -0.098 0.000 0.920 173 E CA -0.946 55.401 56.400 -0.089 0.000 0.788 173 E CB 1.225 30.929 29.700 0.007 0.000 1.279 173 E HN 0.302 nan 8.360 nan 0.000 0.438 174 Q N 0.913 120.683 119.800 -0.050 0.000 2.392 174 Q HA 0.231 4.573 4.340 0.003 0.000 0.262 174 Q C -0.591 175.437 176.000 0.047 0.000 1.003 174 Q CA 0.548 56.347 55.803 -0.007 0.000 0.888 174 Q CB 0.890 29.646 28.738 0.029 0.000 1.260 174 Q HN 0.325 nan 8.270 nan 0.000 0.435 175 M N 3.075 122.729 119.600 0.090 0.000 2.326 175 M HA 0.278 4.760 4.480 0.003 0.000 0.306 175 M C -1.623 174.803 176.300 0.210 0.000 1.054 175 M CA -1.128 54.248 55.300 0.126 0.000 0.922 175 M CB 1.171 33.837 32.600 0.109 0.000 1.632 175 M HN 0.525 nan 8.290 nan 0.000 0.436 176 L N 7.291 128.672 121.223 0.263 0.000 2.342 176 L HA 0.499 4.840 4.340 0.003 0.000 0.285 176 L C -1.483 175.640 176.870 0.422 0.000 1.095 176 L CA 0.392 55.449 54.840 0.360 0.000 0.843 176 L CB -0.044 42.216 42.059 0.336 0.000 1.201 176 L HN 0.613 nan 8.230 nan 0.000 0.445 177 I N 6.085 126.923 120.570 0.446 0.000 2.412 177 I HA 0.418 4.589 4.170 0.003 0.000 0.296 177 I C -0.328 176.167 176.117 0.630 0.000 0.987 177 I CA -0.510 61.070 61.300 0.467 0.000 1.180 177 I CB 1.646 39.899 38.000 0.422 0.000 1.340 177 I HN 0.501 nan 8.210 nan 0.000 0.455 178 I N 5.090 126.001 120.570 0.568 0.000 2.509 178 I HA 0.441 4.612 4.170 0.003 0.000 0.293 178 I C -0.967 175.482 176.117 0.553 0.000 1.020 178 I CA -0.472 61.136 61.300 0.514 0.000 1.088 178 I CB 1.649 39.852 38.000 0.338 0.000 1.267 178 I HN 0.682 nan 8.210 nan 0.000 0.430 179 W N 4.536 125.989 121.300 0.255 0.000 3.040 179 W HA 0.925 5.586 4.660 0.002 0.000 0.344 179 W C -0.831 175.745 176.519 0.096 0.000 1.201 179 W CA -0.956 56.507 57.345 0.196 0.000 1.119 179 W CB 1.033 30.683 29.460 0.317 0.000 1.478 179 W HN 0.558 nan 8.180 nan 0.000 0.586 180 G N 0.170 108.993 108.800 0.038 0.000 2.642 180 G HA2 0.663 4.625 3.960 0.003 0.000 0.293 180 G HA3 0.663 4.625 3.960 0.003 0.000 0.293 180 G C -2.367 172.333 174.900 -0.333 0.000 1.341 180 G CA -1.051 43.738 45.100 -0.518 0.000 0.916 180 G HN 0.661 nan 8.290 nan 0.000 0.474 181 V N 0.926 120.532 119.914 -0.512 0.000 2.656 181 V HA 0.401 4.522 4.120 0.003 0.000 0.307 181 V C -0.681 175.022 176.094 -0.651 0.000 1.051 181 V CA -0.867 61.160 62.300 -0.454 0.000 0.893 181 V CB 1.771 33.369 31.823 -0.374 0.000 0.999 181 V HN 0.864 nan 8.190 nan 0.000 0.426 182 H N 5.063 123.748 119.070 -0.641 0.000 2.517 182 H HA 0.419 4.976 4.556 0.002 0.000 0.317 182 H C -1.156 173.869 175.328 -0.505 0.000 1.080 182 H CA -0.651 55.068 56.048 -0.548 0.000 1.301 182 H CB 0.818 30.358 29.762 -0.370 0.000 1.425 182 H HN 0.676 nan 8.280 nan 0.000 0.471 183 H N 6.590 125.351 119.070 -0.514 0.000 2.595 183 H HA 0.233 4.790 4.556 0.002 0.000 0.313 183 H C -2.365 172.657 175.328 -0.510 0.000 1.023 183 H CA -2.072 53.736 56.048 -0.400 0.000 1.218 183 H CB 1.493 31.132 29.762 -0.205 0.000 1.403 183 H HN 0.559 nan 8.280 nan 0.000 0.477 184 P HA 0.144 nan 4.420 nan 0.000 0.279 184 P C 1.180 178.486 177.300 0.011 0.000 1.282 184 P CA -0.502 62.545 63.100 -0.090 0.000 0.788 184 P CB 1.242 32.988 31.700 0.076 0.000 1.139 185 I N -4.513 116.094 120.570 0.062 0.000 3.974 185 I HA 0.491 4.662 4.170 0.003 0.000 0.334 185 I C -0.337 175.809 176.117 0.048 0.000 1.437 185 I CA 0.345 61.674 61.300 0.048 0.000 1.113 185 I CB 0.164 38.197 38.000 0.054 0.000 1.063 185 I HN -0.039 nan 8.210 nan 0.000 0.400 186 D N 1.732 122.168 120.400 0.061 0.000 2.937 186 D HA 0.125 4.767 4.640 0.003 0.000 0.215 186 D C -0.597 175.742 176.300 0.065 0.000 1.274 186 D CA -0.241 53.795 54.000 0.060 0.000 0.869 186 D CB 2.447 43.291 40.800 0.072 0.000 1.675 186 D HN 0.129 nan 8.370 nan 0.000 0.538 187 E N 1.266 121.497 120.200 0.051 0.000 2.382 187 E HA 0.026 4.378 4.350 0.003 0.000 0.190 187 E C 0.582 177.217 176.600 0.058 0.000 1.125 187 E CA 0.630 57.061 56.400 0.052 0.000 0.929 187 E CB 0.355 30.077 29.700 0.037 0.000 1.053 187 E HN 0.203 nan 8.360 nan 0.000 0.475 188 K N -1.039 119.400 120.400 0.066 0.000 2.504 188 K HA 0.041 4.363 4.320 0.003 0.000 0.203 188 K C 1.563 178.209 176.600 0.077 0.000 1.350 188 K CA 0.027 56.350 56.287 0.061 0.000 0.953 188 K CB 0.385 32.913 32.500 0.047 0.000 1.243 188 K HN -0.036 nan 8.250 nan 0.000 0.534 189 E N 1.372 121.633 120.200 0.101 0.000 2.150 189 E HA -0.248 4.104 4.350 0.003 0.000 0.193 189 E C 1.909 178.627 176.600 0.196 0.000 0.985 189 E CA 1.147 57.632 56.400 0.141 0.000 0.814 189 E CB 0.286 30.094 29.700 0.180 0.000 0.752 189 E HN 0.098 nan 8.360 nan 0.000 0.466 190 Q N 0.865 120.782 119.800 0.195 0.000 2.167 190 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 190 Q C 1.874 178.019 176.000 0.241 0.000 0.970 190 Q CA 1.615 57.575 55.803 0.262 0.000 0.855 190 Q CB 0.071 28.895 28.738 0.143 0.000 0.911 190 Q HN 0.212 nan 8.270 nan 0.000 0.438 191 R N -1.188 119.392 120.500 0.133 0.000 2.066 191 R HA 0.050 4.391 4.340 0.003 0.000 0.224 191 R C 2.332 178.661 176.300 0.049 0.000 1.122 191 R CA 1.468 57.622 56.100 0.090 0.000 0.974 191 R CB -0.426 29.910 30.300 0.060 0.000 0.871 191 R HN 0.237 nan 8.270 nan 0.000 0.435 192 T N 1.986 116.557 114.554 0.029 0.000 2.649 192 T HA -0.186 4.166 4.350 0.003 0.000 0.268 192 T C 1.832 176.466 174.700 -0.110 0.000 1.036 192 T CA 1.456 63.540 62.100 -0.026 0.000 1.157 192 T CB -0.179 68.679 68.868 -0.017 0.000 0.861 192 T HN 0.135 nan 8.240 nan 0.000 0.445 193 L N -1.662 119.453 121.223 -0.181 0.000 2.202 193 L HA 0.123 4.465 4.340 0.003 0.000 0.205 193 L C 1.589 178.079 176.870 -0.634 0.000 1.083 193 L CA 1.021 55.531 54.840 -0.550 0.000 0.790 193 L CB -0.027 41.493 42.059 -0.898 0.000 0.942 193 L HN 0.313 nan 8.230 nan 0.000 0.452 194 Y N -2.846 117.460 120.300 0.010 0.000 2.563 194 Y HA 0.179 4.730 4.550 0.003 0.000 0.250 194 Y C 1.446 177.328 175.900 -0.030 0.000 1.126 194 Y CA -0.515 57.545 58.100 -0.067 0.000 1.231 194 Y CB 0.443 38.755 38.460 -0.247 0.000 1.288 194 Y HN -0.065 nan 8.280 nan 0.000 0.537 195 Q N 0.296 120.166 119.800 0.117 0.000 1.868 195 Q HA -0.311 4.030 4.340 0.003 0.000 0.171 195 Q C -0.334 175.715 176.000 0.082 0.000 2.942 195 Q CA 2.141 57.998 55.803 0.090 0.000 0.184 195 Q CB -1.615 27.182 28.738 0.097 0.000 0.207 195 Q HN 0.677 nan 8.270 nan 0.000 0.359 196 N N 0.050 118.795 118.700 0.075 0.000 2.453 196 N HA 0.189 4.931 4.740 0.003 0.000 0.253 196 N C 0.998 176.524 175.510 0.027 0.000 1.252 196 N CA 0.337 53.414 53.050 0.045 0.000 0.917 196 N CB 0.751 39.253 38.487 0.025 0.000 1.117 196 N HN 0.048 nan 8.380 nan 0.000 0.442 197 V N 0.330 120.259 119.914 0.024 0.000 2.911 197 V HA 0.124 4.246 4.120 0.003 0.000 0.237 197 V C 1.427 177.525 176.094 0.007 0.000 1.156 197 V CA 0.626 62.937 62.300 0.018 0.000 1.180 197 V CB 0.209 32.049 31.823 0.028 0.000 0.932 197 V HN 0.871 nan 8.190 nan 0.000 0.483 198 G N 2.661 111.475 108.800 0.023 0.000 3.458 198 G HA2 0.317 4.279 3.960 0.003 0.000 0.256 198 G HA3 0.317 4.279 3.960 0.003 0.000 0.256 198 G C 0.491 175.430 174.900 0.065 0.000 0.938 198 G CA 0.618 45.738 45.100 0.034 0.000 1.890 198 G HN 0.493 nan 8.290 nan 0.000 0.639 199 T N -1.142 113.424 114.554 0.020 0.000 2.824 199 T HA 0.713 5.065 4.350 0.003 0.000 0.277 199 T C -0.166 174.610 174.700 0.127 0.000 0.975 199 T CA -0.634 61.477 62.100 0.018 0.000 0.966 199 T CB 1.381 70.127 68.868 -0.203 0.000 1.054 199 T HN 0.706 nan 8.240 nan 0.000 0.533 200 Y N -2.524 117.731 120.300 -0.077 0.000 2.705 200 Y HA 0.727 5.279 4.550 0.002 0.000 0.332 200 Y C -1.867 174.014 175.900 -0.032 0.000 1.221 200 Y CA -1.633 56.441 58.100 -0.043 0.000 1.059 200 Y CB 1.043 39.495 38.460 -0.013 0.000 1.298 200 Y HN 0.492 nan 8.280 nan 0.000 0.459 201 V N 2.040 121.984 119.914 0.050 0.000 2.555 201 V HA 0.382 4.503 4.120 0.003 0.000 0.283 201 V C -0.759 175.417 176.094 0.136 0.000 1.020 201 V CA -0.419 61.876 62.300 -0.008 0.000 0.883 201 V CB 1.187 33.025 31.823 0.024 0.000 1.030 201 V HN 0.845 nan 8.190 nan 0.000 0.448 202 S N 3.258 119.041 115.700 0.138 0.000 2.565 202 S HA 0.870 5.342 4.470 0.003 0.000 0.290 202 S C -0.662 173.895 174.600 -0.072 0.000 1.150 202 S CA -0.409 57.864 58.200 0.122 0.000 1.058 202 S CB 1.707 65.045 63.200 0.230 0.000 1.032 202 S HN 0.478 nan 8.310 nan 0.000 0.510 203 V N 2.489 122.289 119.914 -0.190 0.000 2.668 203 V HA 0.746 4.867 4.120 0.003 0.000 0.304 203 V C 0.228 176.094 176.094 -0.381 0.000 1.071 203 V CA -0.578 61.409 62.300 -0.522 0.000 0.894 203 V CB 1.751 33.016 31.823 -0.931 0.000 1.008 203 V HN 0.952 nan 8.190 nan 0.000 0.425 204 G N 2.030 110.596 108.800 -0.389 0.000 2.591 204 G HA2 0.834 4.795 3.960 0.003 0.000 0.306 204 G HA3 0.834 4.795 3.960 0.003 0.000 0.306 204 G C -0.527 174.249 174.900 -0.207 0.000 1.334 204 G CA 0.079 45.044 45.100 -0.225 0.000 0.981 204 G HN 0.893 nan 8.290 nan 0.000 0.491 205 T N -2.368 112.112 114.554 -0.123 0.000 2.618 205 T HA 0.505 4.856 4.350 0.003 0.000 0.286 205 T C 1.288 175.968 174.700 -0.033 0.000 1.027 205 T CA 0.215 62.273 62.100 -0.071 0.000 1.063 205 T CB 1.107 69.948 68.868 -0.046 0.000 1.440 205 T HN 0.225 nan 8.240 nan 0.000 0.505 206 S N 0.352 116.047 115.700 -0.008 0.000 2.402 206 S HA -0.011 4.461 4.470 0.003 0.000 0.229 206 S C 2.024 176.627 174.600 0.005 0.000 1.021 206 S CA 1.870 60.072 58.200 0.004 0.000 0.974 206 S CB -0.623 62.590 63.200 0.021 0.000 0.800 206 S HN 0.979 nan 8.310 nan 0.000 0.484 207 T N -1.620 112.938 114.554 0.007 0.000 2.978 207 T HA 0.312 4.663 4.350 0.003 0.000 0.248 207 T C 0.247 174.949 174.700 0.003 0.000 1.018 207 T CA -0.326 61.781 62.100 0.010 0.000 1.026 207 T CB -0.134 68.747 68.868 0.023 0.000 1.032 207 T HN 0.148 nan 8.240 nan 0.000 0.485 208 L N 2.519 123.738 121.223 -0.006 0.000 2.334 208 L HA 0.800 5.141 4.340 0.003 0.000 0.275 208 L C -1.153 175.699 176.870 -0.031 0.000 1.036 208 L CA -0.564 54.271 54.840 -0.008 0.000 0.807 208 L CB 1.506 43.567 42.059 0.004 0.000 1.231 208 L HN 0.320 nan 8.230 nan 0.000 0.438 209 N N 2.978 121.670 118.700 -0.013 0.000 2.629 209 N HA 0.353 5.095 4.740 0.003 0.000 0.277 209 N C -1.761 173.756 175.510 0.012 0.000 1.188 209 N CA -0.493 52.544 53.050 -0.020 0.000 0.835 209 N CB 0.787 39.265 38.487 -0.015 0.000 1.420 209 N HN 0.712 nan 8.380 nan 0.000 0.542 210 K N 2.001 122.416 120.400 0.024 0.000 2.371 210 K HA 0.593 4.915 4.320 0.003 0.000 0.251 210 K C -1.231 175.423 176.600 0.090 0.000 0.934 210 K CA -0.776 55.563 56.287 0.086 0.000 0.798 210 K CB 1.491 34.110 32.500 0.198 0.000 1.204 210 K HN 0.458 nan 8.250 nan 0.000 0.427 211 R N 2.225 122.784 120.500 0.099 0.000 2.500 211 R HA 0.333 4.675 4.340 0.003 0.000 0.299 211 R C -1.441 174.932 176.300 0.122 0.000 1.038 211 R CA -0.361 55.810 56.100 0.119 0.000 0.903 211 R CB 1.558 31.907 30.300 0.083 0.000 1.177 211 R HN 0.666 nan 8.270 nan 0.000 0.455 212 S N 1.734 117.524 115.700 0.150 0.000 2.565 212 S HA 0.404 4.876 4.470 0.003 0.000 0.290 212 S C -0.279 174.389 174.600 0.114 0.000 1.150 212 S CA -0.665 57.608 58.200 0.122 0.000 1.058 212 S CB 1.759 65.030 63.200 0.119 0.000 1.032 212 S HN 0.645 nan 8.310 nan 0.000 0.510 213 T N 0.010 114.619 114.554 0.093 0.000 2.823 213 T HA 0.592 4.944 4.350 0.003 0.000 0.279 213 T C -3.128 171.624 174.700 0.086 0.000 0.998 213 T CA -2.570 59.576 62.100 0.078 0.000 0.994 213 T CB 0.890 69.794 68.868 0.059 0.000 0.960 213 T HN 0.172 nan 8.240 nan 0.000 0.448 214 P HA 0.198 nan 4.420 nan 0.000 0.265 214 P C -0.560 176.832 177.300 0.152 0.000 1.193 214 P CA -0.109 63.055 63.100 0.106 0.000 0.765 214 P CB 0.275 31.933 31.700 -0.070 0.000 0.823 215 E N 2.833 123.187 120.200 0.257 0.000 2.121 215 E HA 0.287 4.639 4.350 0.003 0.000 0.255 215 E C -0.208 176.368 176.600 -0.041 0.000 0.906 215 E CA -0.397 55.976 56.400 -0.046 0.000 0.745 215 E CB 0.509 30.037 29.700 -0.287 0.000 1.155 215 E HN 0.402 nan 8.360 nan 0.000 0.424 216 I N 2.605 123.171 120.570 -0.006 0.000 2.416 216 I HA 0.389 4.560 4.170 0.003 0.000 0.288 216 I C 0.159 176.266 176.117 -0.016 0.000 1.051 216 I CA -0.009 61.289 61.300 -0.003 0.000 1.375 216 I CB 0.855 38.861 38.000 0.010 0.000 1.407 216 I HN 0.485 nan 8.210 nan 0.000 0.516 217 A N 3.841 126.654 122.820 -0.013 0.000 2.547 217 A HA 0.471 4.793 4.320 0.003 0.000 0.298 217 A C -0.308 177.274 177.584 -0.003 0.000 1.062 217 A CA -0.736 51.292 52.037 -0.015 0.000 0.748 217 A CB 0.734 19.712 19.000 -0.037 0.000 1.288 217 A HN 0.601 nan 8.150 nan 0.000 0.396 218 T N 2.234 116.790 114.554 0.003 0.000 2.933 218 T HA 0.417 4.768 4.350 0.003 0.000 0.306 218 T C 0.160 174.863 174.700 0.004 0.000 1.045 218 T CA 0.428 62.533 62.100 0.008 0.000 1.143 218 T CB -0.105 68.768 68.868 0.008 0.000 1.003 218 T HN 0.662 nan 8.240 nan 0.000 0.540 219 R N 2.027 122.533 120.500 0.010 0.000 2.629 219 R HA 0.403 4.745 4.340 0.003 0.000 0.266 219 R C -2.946 173.361 176.300 0.012 0.000 1.051 219 R CA -1.883 54.222 56.100 0.008 0.000 0.895 219 R CB 0.924 31.229 30.300 0.009 0.000 1.246 219 R HN 0.401 nan 8.270 nan 0.000 0.459 220 P HA 0.011 nan 4.420 nan 0.000 0.270 220 P C -0.945 176.360 177.300 0.009 0.000 1.227 220 P CA -0.154 62.951 63.100 0.009 0.000 0.788 220 P CB 0.539 32.244 31.700 0.008 0.000 0.926 221 K N 0.435 120.839 120.400 0.006 0.000 2.201 221 K HA 0.465 4.787 4.320 0.003 0.000 0.278 221 K C -0.984 175.613 176.600 -0.005 0.000 1.027 221 K CA -0.683 55.604 56.287 0.000 0.000 0.909 221 K CB 1.054 33.555 32.500 0.002 0.000 1.062 221 K HN 0.108 nan 8.250 nan 0.000 0.465 222 V N 3.889 123.793 119.914 -0.016 0.000 2.443 222 V HA 0.119 4.240 4.120 0.003 0.000 0.293 222 V C -0.266 175.805 176.094 -0.039 0.000 1.021 222 V CA -0.937 61.354 62.300 -0.015 0.000 0.848 222 V CB 1.166 32.988 31.823 -0.002 0.000 0.998 222 V HN 0.861 nan 8.190 nan 0.000 0.424 223 N N 3.930 122.614 118.700 -0.027 0.000 2.725 223 N HA -0.217 4.524 4.740 0.003 0.000 0.249 223 N C 1.230 176.713 175.510 -0.045 0.000 1.103 223 N CA 1.937 54.966 53.050 -0.035 0.000 0.707 223 N CB -1.178 37.281 38.487 -0.046 0.000 1.043 223 N HN 1.510 nan 8.380 nan 0.000 0.553 224 G N -2.134 106.648 108.800 -0.030 0.000 2.284 224 G HA2 -0.341 3.621 3.960 0.003 0.000 0.247 224 G HA3 -0.341 3.621 3.960 0.003 0.000 0.247 224 G C 0.036 174.920 174.900 -0.026 0.000 1.012 224 G CA 0.536 45.625 45.100 -0.019 0.000 0.618 224 G HN 0.419 nan 8.290 nan 0.000 0.521 225 L N 0.889 122.068 121.223 -0.073 0.000 2.326 225 L HA 0.636 4.977 4.340 0.003 0.000 0.278 225 L C 1.723 178.573 176.870 -0.033 0.000 1.092 225 L CA 0.249 55.041 54.840 -0.080 0.000 0.810 225 L CB 1.506 43.395 42.059 -0.284 0.000 1.153 225 L HN 0.126 nan 8.230 nan 0.000 0.439 226 G N 0.505 109.317 108.800 0.021 0.000 2.796 226 G HA2 -0.001 3.960 3.960 0.003 0.000 0.210 226 G HA3 -0.001 3.960 3.960 0.003 0.000 0.210 226 G C 0.620 175.553 174.900 0.056 0.000 1.146 226 G CA 0.229 45.349 45.100 0.033 0.000 0.779 226 G HN 0.614 nan 8.290 nan 0.000 0.535 227 S N 0.261 116.024 115.700 0.104 0.000 2.624 227 S HA 0.729 5.201 4.470 0.003 0.000 0.263 227 S C -0.090 174.628 174.600 0.197 0.000 1.287 227 S CA -0.496 57.793 58.200 0.148 0.000 0.990 227 S CB 1.638 65.013 63.200 0.293 0.000 0.950 227 S HN 0.177 nan 8.310 nan 0.000 0.561 228 R N -0.200 120.421 120.500 0.202 0.000 2.774 228 R HA 0.492 4.833 4.340 0.003 0.000 0.272 228 R C -1.233 175.171 176.300 0.174 0.000 1.000 228 R CA -0.661 55.591 56.100 0.253 0.000 0.906 228 R CB 1.740 32.140 30.300 0.166 0.000 1.227 228 R HN 0.693 nan 8.270 nan 0.000 0.468 229 M N 1.318 120.987 119.600 0.116 0.000 2.190 229 M HA 0.292 4.774 4.480 0.003 0.000 0.312 229 M C -0.391 175.641 176.300 -0.447 0.000 0.990 229 M CA -0.372 54.751 55.300 -0.295 0.000 0.927 229 M CB 2.378 34.709 32.600 -0.448 0.000 1.571 229 M HN 0.404 nan 8.290 nan 0.000 0.427 230 E N 4.106 123.985 120.200 -0.535 0.000 2.092 230 E HA 0.398 4.749 4.350 0.003 0.000 0.271 230 E C -1.631 174.590 176.600 -0.632 0.000 0.919 230 E CA -0.374 55.805 56.400 -0.368 0.000 0.760 230 E CB 0.905 30.575 29.700 -0.050 0.000 1.106 230 E HN 0.447 nan 8.360 nan 0.000 0.408 231 F N 1.847 121.512 119.950 -0.476 0.000 2.379 231 F HA 0.350 4.879 4.527 0.002 0.000 0.332 231 F C 0.574 175.904 175.800 -0.782 0.000 1.096 231 F CA -0.301 57.227 58.000 -0.787 0.000 1.105 231 F CB 1.777 40.017 39.000 -1.266 0.000 1.189 231 F HN 0.263 nan 8.300 nan 0.000 0.515 232 S N 1.833 117.081 115.700 -0.753 0.000 2.667 232 S HA 0.595 5.066 4.470 0.003 0.000 0.292 232 S C -1.452 172.763 174.600 -0.642 0.000 1.126 232 S CA -0.884 56.882 58.200 -0.724 0.000 0.881 232 S CB 2.231 64.837 63.200 -0.989 0.000 1.132 232 S HN 0.732 nan 8.310 nan 0.000 0.492 233 W N -0.174 120.915 121.300 -0.352 0.000 3.040 233 W HA 0.825 5.486 4.660 0.002 0.000 0.344 233 W C -1.136 175.557 176.519 0.289 0.000 1.201 233 W CA -0.791 56.589 57.345 0.059 0.000 1.119 233 W CB 0.874 30.487 29.460 0.256 0.000 1.478 233 W HN 0.757 nan 8.180 nan 0.000 0.586 234 T N 0.355 115.334 114.554 0.708 0.000 2.830 234 T HA 0.460 4.811 4.350 0.003 0.000 0.322 234 T C -1.968 173.055 174.700 0.538 0.000 1.501 234 T CA -0.653 61.715 62.100 0.447 0.000 1.036 234 T CB 1.474 70.564 68.868 0.370 0.000 1.379 234 T HN 0.480 nan 8.240 nan 0.000 0.493 235 L N 3.525 124.987 121.223 0.398 0.000 2.264 235 L HA 0.536 4.877 4.340 0.003 0.000 0.289 235 L C -0.549 176.447 176.870 0.209 0.000 1.044 235 L CA -1.050 53.982 54.840 0.320 0.000 0.807 235 L CB 1.342 43.575 42.059 0.289 0.000 1.192 235 L HN 0.503 nan 8.230 nan 0.000 0.425 236 L N 4.431 125.767 121.223 0.189 0.000 2.278 236 L HA 0.270 4.611 4.340 0.003 0.000 0.287 236 L C 0.180 177.097 176.870 0.077 0.000 1.072 236 L CA 0.078 54.996 54.840 0.130 0.000 0.819 236 L CB 0.439 42.595 42.059 0.161 0.000 1.176 236 L HN 0.457 nan 8.230 nan 0.000 0.435 237 D N 3.916 124.343 120.400 0.045 0.000 2.354 237 D HA 0.078 4.720 4.640 0.003 0.000 0.238 237 D C 0.380 176.622 176.300 -0.096 0.000 1.250 237 D CA 0.085 54.081 54.000 -0.008 0.000 0.911 237 D CB 0.508 41.314 40.800 0.010 0.000 1.163 237 D HN 0.492 nan 8.370 nan 0.000 0.456 238 M N 0.005 119.458 119.600 -0.245 0.000 2.252 238 M HA -0.027 4.454 4.480 0.003 0.000 0.348 238 M C 0.046 176.083 176.300 -0.439 0.000 1.334 238 M CA 0.752 55.673 55.300 -0.632 0.000 1.071 238 M CB 0.097 32.066 32.600 -1.052 0.000 1.763 238 M HN 0.558 nan 8.290 nan 0.000 0.452 239 W N -0.341 120.959 121.300 0.001 0.000 2.279 239 W HA -0.249 4.413 4.660 0.002 0.000 0.275 239 W C -0.024 176.475 176.519 -0.033 0.000 1.083 239 W CA -0.186 57.143 57.345 -0.027 0.000 0.504 239 W CB -1.579 27.871 29.460 -0.016 0.000 2.112 239 W HN 0.529 nan 8.180 nan 0.000 1.261 240 D N 0.169 120.633 120.400 0.107 0.000 2.326 240 D HA 0.588 5.230 4.640 0.003 0.000 0.251 240 D C 0.064 176.378 176.300 0.023 0.000 1.023 240 D CA 0.015 54.053 54.000 0.063 0.000 0.966 240 D CB 1.344 42.172 40.800 0.047 0.000 1.156 240 D HN -0.137 nan 8.370 nan 0.000 0.494 241 T N 1.652 116.211 114.554 0.008 0.000 2.824 241 T HA 0.415 4.766 4.350 0.003 0.000 0.282 241 T C -0.159 174.534 174.700 -0.012 0.000 0.993 241 T CA -0.550 61.543 62.100 -0.013 0.000 0.967 241 T CB 0.790 69.642 68.868 -0.027 0.000 0.960 241 T HN 0.335 nan 8.240 nan 0.000 0.441 242 I N 3.427 124.008 120.570 0.018 0.000 2.353 242 I HA 0.382 4.554 4.170 0.003 0.000 0.293 242 I C -0.676 175.362 176.117 -0.133 0.000 0.992 242 I CA -0.646 60.596 61.300 -0.097 0.000 1.268 242 I CB 0.572 38.526 38.000 -0.077 0.000 1.387 242 I HN 0.463 nan 8.210 nan 0.000 0.478 243 N N 7.522 126.056 118.700 -0.277 0.000 2.407 243 N HA 0.376 5.118 4.740 0.003 0.000 0.277 243 N C -1.460 173.833 175.510 -0.362 0.000 0.995 243 N CA -0.215 52.727 53.050 -0.180 0.000 0.903 243 N CB 1.578 40.005 38.487 -0.099 0.000 1.218 243 N HN 0.348 nan 8.380 nan 0.000 0.487 244 F N 0.706 120.636 119.950 -0.034 0.000 2.422 244 F HA 0.382 4.910 4.527 0.003 0.000 0.333 244 F C 0.755 176.568 175.800 0.021 0.000 1.095 244 F CA -0.573 57.401 58.000 -0.044 0.000 1.038 244 F CB 1.697 40.701 39.000 0.007 0.000 1.156 244 F HN 0.286 nan 8.300 nan 0.000 0.483 245 E N 1.710 122.011 120.200 0.168 0.000 2.307 245 E HA 0.460 4.811 4.350 0.003 0.000 0.280 245 E C -1.696 174.881 176.600 -0.040 0.000 0.900 245 E CA -0.386 56.083 56.400 0.115 0.000 0.790 245 E CB 1.689 31.474 29.700 0.142 0.000 1.261 245 E HN 0.570 nan 8.360 nan 0.000 0.405 246 S N 1.904 117.530 115.700 -0.124 0.000 2.546 246 S HA 0.424 4.896 4.470 0.003 0.000 0.274 246 S C -0.038 174.388 174.600 -0.289 0.000 1.121 246 S CA -0.139 57.838 58.200 -0.372 0.000 0.887 246 S CB 1.671 64.755 63.200 -0.193 0.000 1.094 246 S HN 0.518 nan 8.310 nan 0.000 0.474 247 T N -0.138 114.095 114.554 -0.535 0.000 3.174 247 T HA 0.630 4.981 4.350 0.003 0.000 0.269 247 T C 0.658 175.100 174.700 -0.431 0.000 1.017 247 T CA 0.093 62.077 62.100 -0.193 0.000 0.899 247 T CB -0.210 68.614 68.868 -0.074 0.000 1.077 247 T HN 1.525 nan 8.240 nan 0.000 0.552 248 G N 0.779 109.222 108.800 -0.595 0.000 2.368 248 G HA2 0.344 4.305 3.960 0.003 0.000 0.301 248 G HA3 0.344 4.305 3.960 0.003 0.000 0.301 248 G C -0.298 174.195 174.900 -0.679 0.000 1.640 248 G CA -0.447 44.118 45.100 -0.890 0.000 0.941 248 G HN 0.019 nan 8.290 nan 0.000 0.695 249 N N -2.069 116.124 118.700 -0.845 0.000 2.979 249 N HA -0.175 4.567 4.740 0.003 0.000 0.234 249 N C 0.486 175.834 175.510 -0.270 0.000 0.938 249 N CA 0.943 53.579 53.050 -0.689 0.000 0.961 249 N CB -0.690 37.399 38.487 -0.663 0.000 1.089 249 N HN 0.987 nan 8.380 nan 0.000 0.576 250 L N 2.363 123.489 121.223 -0.163 0.000 2.410 250 L HA 0.338 4.680 4.340 0.003 0.000 0.273 250 L C -0.032 176.759 176.870 -0.132 0.000 1.152 250 L CA 0.164 54.934 54.840 -0.117 0.000 0.855 250 L CB 0.424 42.413 42.059 -0.117 0.000 1.129 250 L HN -0.019 nan 8.230 nan 0.000 0.463 251 I N 5.903 126.383 120.570 -0.149 0.000 2.328 251 I HA 0.447 4.619 4.170 0.003 0.000 0.287 251 I C 0.447 176.534 176.117 -0.050 0.000 1.012 251 I CA -0.451 60.764 61.300 -0.142 0.000 1.195 251 I CB 0.419 38.304 38.000 -0.192 0.000 1.350 251 I HN 0.792 nan 8.210 nan 0.000 0.464 252 A N 9.506 132.258 122.820 -0.113 0.000 2.293 252 A HA 0.855 5.176 4.320 0.003 0.000 0.302 252 A C -2.493 175.079 177.584 -0.020 0.000 1.119 252 A CA -1.348 50.585 52.037 -0.174 0.000 0.823 252 A CB 0.338 19.173 19.000 -0.275 0.000 1.097 252 A HN 0.428 nan 8.150 nan 0.000 0.491 253 P HA 0.254 nan 4.420 nan 0.000 0.279 253 P C 0.069 177.373 177.300 0.007 0.000 1.239 253 P CA -0.084 63.044 63.100 0.047 0.000 0.789 253 P CB 1.249 32.997 31.700 0.081 0.000 0.933 254 E N 1.658 121.872 120.200 0.024 0.000 2.201 254 E HA 0.005 4.357 4.350 0.003 0.000 0.193 254 E C -0.292 176.044 176.600 -0.439 0.000 0.957 254 E CA 0.437 56.731 56.400 -0.177 0.000 0.858 254 E CB 0.098 29.691 29.700 -0.178 0.000 0.816 254 E HN 0.412 nan 8.360 nan 0.000 0.475 255 Y N -0.836 119.359 120.300 -0.174 0.000 2.567 255 Y HA 0.648 5.200 4.550 0.002 0.000 0.333 255 Y C 0.671 176.319 175.900 -0.420 0.000 1.106 255 Y CA -0.516 57.378 58.100 -0.343 0.000 1.157 255 Y CB 1.816 39.997 38.460 -0.466 0.000 1.277 255 Y HN -0.037 nan 8.280 nan 0.000 0.490 256 G N -0.110 108.465 108.800 -0.375 0.000 2.685 256 G HA2 0.664 4.625 3.960 0.003 0.000 0.298 256 G HA3 0.664 4.625 3.960 0.003 0.000 0.298 256 G C -2.126 172.382 174.900 -0.652 0.000 1.277 256 G CA -0.759 44.127 45.100 -0.357 0.000 0.986 256 G HN 0.352 nan 8.290 nan 0.000 0.487 257 F N 0.530 120.404 119.950 -0.126 0.000 2.500 257 F HA 0.407 4.936 4.527 0.003 0.000 0.349 257 F C 0.592 176.218 175.800 -0.291 0.000 1.127 257 F CA -0.782 57.009 58.000 -0.347 0.000 0.998 257 F CB 2.202 40.934 39.000 -0.447 0.000 1.237 257 F HN 0.086 nan 8.300 nan 0.000 0.439 258 K N 3.906 124.200 120.400 -0.177 0.000 2.451 258 K HA 0.351 4.672 4.320 0.003 0.000 0.280 258 K C -0.604 175.930 176.600 -0.110 0.000 1.020 258 K CA 0.277 56.505 56.287 -0.098 0.000 1.008 258 K CB 0.903 33.359 32.500 -0.072 0.000 0.917 258 K HN 0.651 nan 8.250 nan 0.000 0.478 259 I N 1.587 122.176 120.570 0.031 0.000 2.529 259 I HA 0.137 4.308 4.170 0.003 0.000 0.284 259 I C -1.305 174.857 176.117 0.075 0.000 1.088 259 I CA -0.132 61.240 61.300 0.121 0.000 1.062 259 I CB 1.613 39.761 38.000 0.247 0.000 1.218 259 I HN 0.455 nan 8.210 nan 0.000 0.442 260 S N 7.357 123.092 115.700 0.059 0.000 2.454 260 S HA 0.792 5.264 4.470 0.003 0.000 0.306 260 S C -1.116 173.470 174.600 -0.023 0.000 1.100 260 S CA -0.494 57.727 58.200 0.035 0.000 1.087 260 S CB 0.800 64.046 63.200 0.077 0.000 1.019 260 S HN 0.737 nan 8.310 nan 0.000 0.480 261 K N 2.474 122.851 120.400 -0.039 0.000 2.589 261 K HA 0.636 4.958 4.320 0.003 0.000 0.265 261 K C -0.482 176.079 176.600 -0.065 0.000 0.935 261 K CA -0.829 55.407 56.287 -0.085 0.000 0.850 261 K CB 1.374 33.802 32.500 -0.120 0.000 1.372 261 K HN 0.648 nan 8.250 nan 0.000 0.420 262 R N 0.894 121.344 120.500 -0.083 0.000 2.625 262 R HA 0.072 4.414 4.340 0.003 0.000 0.028 262 R C 0.316 176.535 176.300 -0.136 0.000 0.822 262 R CA 1.529 57.558 56.100 -0.118 0.000 3.327 262 R CB -1.171 29.030 30.300 -0.166 0.000 0.795 262 R HN 1.158 nan 8.270 nan 0.000 0.561 263 G N -0.070 108.636 108.800 -0.156 0.000 3.751 263 G HA2 0.203 4.164 3.960 0.003 0.000 0.216 263 G HA3 0.203 4.164 3.960 0.003 0.000 0.216 263 G C -0.248 174.534 174.900 -0.197 0.000 0.911 263 G CA 0.686 45.676 45.100 -0.183 0.000 0.869 263 G HN 1.132 nan 8.290 nan 0.000 0.462 264 S N -1.137 114.435 115.700 -0.213 0.000 3.217 264 S HA 0.101 4.573 4.470 0.003 0.000 0.857 264 S C 0.553 175.051 174.600 -0.170 0.000 1.078 264 S CA 1.521 59.582 58.200 -0.230 0.000 1.169 264 S CB -0.760 62.292 63.200 -0.246 0.000 0.822 264 S HN 2.099 nan 8.310 nan 0.000 0.256 265 S N 3.608 119.241 115.700 -0.112 0.000 3.576 265 S HA 0.920 5.391 4.470 0.003 0.000 0.179 265 S C 0.534 175.208 174.600 0.123 0.000 0.977 265 S CA 1.138 59.425 58.200 0.145 0.000 1.189 265 S CB 0.831 64.179 63.200 0.248 0.000 1.443 265 S HN 2.474 nan 8.310 nan 0.000 0.874 266 G N 0.311 109.177 108.800 0.111 0.000 2.328 266 G HA2 0.424 4.385 3.960 0.003 0.000 0.295 266 G HA3 0.424 4.385 3.960 0.003 0.000 0.295 266 G C -2.017 172.928 174.900 0.075 0.000 1.413 266 G CA -0.759 44.393 45.100 0.088 0.000 0.817 266 G HN 0.615 nan 8.290 nan 0.000 0.546 267 I N 0.794 121.376 120.570 0.019 0.000 2.377 267 I HA 0.489 4.661 4.170 0.003 0.000 0.293 267 I C 0.124 176.241 176.117 -0.000 0.000 0.987 267 I CA -0.658 60.637 61.300 -0.008 0.000 1.185 267 I CB 1.898 39.850 38.000 -0.080 0.000 1.341 267 I HN 0.564 nan 8.210 nan 0.000 0.455 268 M N 7.067 126.691 119.600 0.041 0.000 2.149 268 M HA 0.339 4.821 4.480 0.003 0.000 0.342 268 M C -0.983 175.298 176.300 -0.031 0.000 1.068 268 M CA -0.446 54.863 55.300 0.014 0.000 0.991 268 M CB 0.635 33.288 32.600 0.090 0.000 1.596 268 M HN 0.245 nan 8.290 nan 0.000 0.439 269 K N 4.069 124.437 120.400 -0.054 0.000 2.250 269 K HA 0.313 4.634 4.320 0.003 0.000 0.285 269 K C -0.490 176.068 176.600 -0.070 0.000 1.097 269 K CA -0.018 56.234 56.287 -0.059 0.000 0.913 269 K CB 0.566 33.039 32.500 -0.044 0.000 1.179 269 K HN 0.808 nan 8.250 nan 0.000 0.462 270 T N 0.720 115.232 114.554 -0.070 0.000 2.841 270 T HA 0.311 4.662 4.350 0.003 0.000 0.296 270 T C 0.158 174.818 174.700 -0.067 0.000 1.166 270 T CA -0.453 61.603 62.100 -0.073 0.000 1.007 270 T CB 1.241 70.067 68.868 -0.069 0.000 1.253 270 T HN 0.388 nan 8.240 nan 0.000 0.511 271 E N 0.606 120.770 120.200 -0.060 0.000 2.330 271 E HA 0.237 4.588 4.350 0.003 0.000 0.200 271 E C 1.268 177.835 176.600 -0.054 0.000 0.922 271 E CA 0.282 56.650 56.400 -0.053 0.000 0.935 271 E CB -0.295 29.380 29.700 -0.041 0.000 0.917 271 E HN 0.756 nan 8.360 nan 0.000 0.491 272 G N 1.281 110.051 108.800 -0.051 0.000 2.529 272 G HA2 0.258 4.220 3.960 0.003 0.000 0.277 272 G HA3 0.258 4.220 3.960 0.003 0.000 0.277 272 G C 0.076 174.942 174.900 -0.056 0.000 1.383 272 G CA 0.520 45.593 45.100 -0.045 0.000 1.050 272 G HN 0.181 nan 8.290 nan 0.000 0.526 273 T N -2.996 111.529 114.554 -0.049 0.000 2.883 273 T HA 0.479 4.831 4.350 0.003 0.000 0.301 273 T C -0.503 174.168 174.700 -0.049 0.000 1.158 273 T CA -0.866 61.198 62.100 -0.061 0.000 1.007 273 T CB 1.677 70.508 68.868 -0.060 0.000 1.186 273 T HN 0.587 nan 8.240 nan 0.000 0.499 274 L N 1.714 122.899 121.223 -0.065 0.000 2.578 274 L HA 0.213 4.554 4.340 0.003 0.000 0.279 274 L C 0.818 177.670 176.870 -0.030 0.000 1.227 274 L CA 0.941 55.752 54.840 -0.049 0.000 0.900 274 L CB -0.274 41.739 42.059 -0.076 0.000 1.144 274 L HN 0.885 nan 8.230 nan 0.000 0.496 275 E N 3.307 123.499 120.200 -0.013 0.000 2.603 275 E HA 0.046 4.397 4.350 0.003 0.000 0.211 275 E C -0.174 176.424 176.600 -0.003 0.000 0.995 275 E CA -0.063 56.332 56.400 -0.009 0.000 0.990 275 E CB 0.080 29.778 29.700 -0.004 0.000 1.036 275 E HN 0.792 nan 8.360 nan 0.000 0.475 276 N N 1.298 119.997 118.700 -0.002 0.000 2.608 276 N HA -0.186 4.555 4.740 0.003 0.000 0.273 276 N C -0.770 174.744 175.510 0.008 0.000 1.133 276 N CA 0.713 53.765 53.050 0.003 0.000 0.726 276 N CB -1.529 36.958 38.487 0.000 0.000 0.890 276 N HN 0.388 nan 8.380 nan 0.000 0.548 277 c N -0.614 117.994 118.600 0.013 0.000 3.455 277 c HA 0.942 5.514 4.570 0.003 0.000 0.357 277 c C 0.046 174.147 174.090 0.019 0.000 3.109 277 c CA -0.729 55.608 56.329 0.013 0.000 1.483 277 c CB 1.211 43.727 42.510 0.010 0.000 3.542 277 c HN 0.715 nan 8.230 nan 0.000 0.511 278 E N -0.536 119.673 120.200 0.015 0.000 2.343 278 E HA 0.671 5.022 4.350 0.003 0.000 0.278 278 E C -1.127 175.477 176.600 0.007 0.000 0.910 278 E CA 0.224 56.635 56.400 0.018 0.000 0.757 278 E CB 2.117 31.826 29.700 0.015 0.000 1.218 278 E HN 1.059 nan 8.360 nan 0.000 0.435 279 T N 2.348 116.905 114.554 0.005 0.000 2.885 279 T HA 0.348 4.700 4.350 0.003 0.000 0.322 279 T C -0.312 174.372 174.700 -0.027 0.000 1.387 279 T CA -0.515 61.574 62.100 -0.020 0.000 1.041 279 T CB 1.122 69.966 68.868 -0.040 0.000 1.287 279 T HN 0.484 nan 8.240 nan 0.000 0.491 280 K N 0.608 120.980 120.400 -0.046 0.000 2.400 280 K HA 0.302 4.623 4.320 0.003 0.000 0.194 280 K C 0.109 176.639 176.600 -0.117 0.000 1.033 280 K CA 0.141 56.397 56.287 -0.052 0.000 1.021 280 K CB 0.298 32.771 32.500 -0.045 0.000 0.808 280 K HN 0.474 nan 8.250 nan 0.000 0.505 281 c N 1.255 119.768 118.600 -0.145 0.000 2.727 281 c HA 0.313 4.884 4.570 0.003 0.000 0.369 281 c C -1.633 172.323 174.090 -0.223 0.000 1.067 281 c CA -0.807 55.392 56.329 -0.216 0.000 1.273 281 c CB 0.668 43.053 42.510 -0.207 0.000 1.778 281 c HN 0.270 nan 8.230 nan 0.000 0.467 282 Q N 3.293 122.917 119.800 -0.293 0.000 2.293 282 Q HA 0.772 5.114 4.340 0.003 0.000 0.261 282 Q C 0.037 175.864 176.000 -0.289 0.000 0.960 282 Q CA 0.193 55.823 55.803 -0.289 0.000 0.882 282 Q CB 1.719 30.200 28.738 -0.427 0.000 1.275 282 Q HN 0.900 nan 8.270 nan 0.000 0.445 283 T N 0.583 114.999 114.554 -0.230 0.000 2.916 283 T HA 0.590 4.941 4.350 0.003 0.000 0.292 283 T C -2.150 172.388 174.700 -0.270 0.000 1.055 283 T CA -2.215 59.739 62.100 -0.244 0.000 1.009 283 T CB 1.513 70.262 68.868 -0.198 0.000 1.118 283 T HN 0.437 nan 8.240 nan 0.000 0.497 284 P HA 0.112 nan 4.420 nan 0.000 0.225 284 P C 1.195 178.305 177.300 -0.317 0.000 1.148 284 P CA 0.672 63.558 63.100 -0.356 0.000 0.779 284 P CB -0.012 31.375 31.700 -0.521 0.000 0.780 285 L N -3.066 117.930 121.223 -0.377 0.000 2.529 285 L HA 0.367 4.708 4.340 0.003 0.000 0.223 285 L C 1.123 177.831 176.870 -0.270 0.000 1.113 285 L CA 0.209 54.811 54.840 -0.398 0.000 0.861 285 L CB -0.359 41.283 42.059 -0.696 0.000 1.012 285 L HN 0.055 nan 8.230 nan 0.000 0.461 286 G N -0.481 108.224 108.800 -0.159 0.000 2.361 286 G HA2 0.361 4.322 3.960 0.003 0.000 0.305 286 G HA3 0.361 4.322 3.960 0.003 0.000 0.305 286 G C -1.478 173.415 174.900 -0.012 0.000 1.367 286 G CA -0.371 44.736 45.100 0.011 0.000 0.951 286 G HN 0.063 nan 8.290 nan 0.000 0.615 287 A N -0.601 122.223 122.820 0.005 0.000 2.304 287 A HA 0.813 5.134 4.320 0.003 0.000 0.271 287 A C 0.178 177.751 177.584 -0.019 0.000 1.091 287 A CA -0.296 51.720 52.037 -0.036 0.000 0.812 287 A CB 0.324 19.307 19.000 -0.029 0.000 1.056 287 A HN 1.024 nan 8.150 nan 0.000 0.489 288 I N 1.559 122.090 120.570 -0.065 0.000 2.410 288 I HA 0.195 4.366 4.170 0.003 0.000 0.286 288 I C -0.465 175.615 176.117 -0.061 0.000 1.009 288 I CA -0.533 60.730 61.300 -0.062 0.000 1.111 288 I CB 1.702 39.628 38.000 -0.124 0.000 1.262 288 I HN 0.619 nan 8.210 nan 0.000 0.443 289 N N 4.675 123.352 118.700 -0.038 0.000 2.949 289 N HA 0.269 5.010 4.740 0.003 0.000 0.243 289 N C -0.839 174.653 175.510 -0.030 0.000 1.113 289 N CA 0.160 53.190 53.050 -0.034 0.000 0.980 289 N CB 0.681 39.154 38.487 -0.022 0.000 1.256 289 N HN 0.638 nan 8.380 nan 0.000 0.508 290 T N -0.440 114.090 114.554 -0.040 0.000 2.883 290 T HA 0.419 4.770 4.350 0.003 0.000 0.296 290 T C 0.481 175.156 174.700 -0.041 0.000 1.117 290 T CA -0.370 61.711 62.100 -0.032 0.000 1.006 290 T CB 1.506 70.359 68.868 -0.025 0.000 1.191 290 T HN 0.268 nan 8.240 nan 0.000 0.508 291 T N 1.550 116.083 114.554 -0.035 0.000 2.958 291 T HA 0.383 4.735 4.350 0.003 0.000 0.256 291 T C 0.483 175.146 174.700 -0.062 0.000 0.983 291 T CA -0.137 61.936 62.100 -0.046 0.000 0.924 291 T CB -0.276 68.573 68.868 -0.032 0.000 1.136 291 T HN 0.479 nan 8.240 nan 0.000 0.506 292 L N 2.473 123.669 121.223 -0.045 0.000 2.506 292 L HA 0.228 4.569 4.340 0.003 0.000 0.281 292 L C -1.428 175.358 176.870 -0.140 0.000 1.228 292 L CA -1.298 53.509 54.840 -0.055 0.000 0.850 292 L CB 0.275 42.339 42.059 0.009 0.000 1.110 292 L HN 0.072 nan 8.230 nan 0.000 0.496 293 P HA 0.020 nan 4.420 nan 0.000 0.231 293 P C -0.489 176.296 177.300 -0.859 0.000 1.168 293 P CA 1.005 63.728 63.100 -0.629 0.000 0.779 293 P CB 0.253 31.419 31.700 -0.891 0.000 0.844 294 F N -1.125 118.775 119.950 -0.084 0.000 2.576 294 F HA 0.530 5.059 4.527 0.002 0.000 0.313 294 F C 0.770 176.577 175.800 0.013 0.000 1.078 294 F CA -1.028 56.916 58.000 -0.094 0.000 0.921 294 F CB 1.466 40.394 39.000 -0.119 0.000 1.232 294 F HN -0.127 nan 8.300 nan 0.000 0.459 295 H N -0.723 118.425 119.070 0.130 0.000 2.941 295 H HA 0.557 5.115 4.556 0.002 0.000 0.344 295 H C -0.966 174.403 175.328 0.069 0.000 1.235 295 H CA -1.025 55.079 56.048 0.094 0.000 1.149 295 H CB 1.685 31.501 29.762 0.089 0.000 1.885 295 H HN 0.434 nan 8.280 nan 0.000 0.558 296 N N 0.713 119.448 118.700 0.059 0.000 2.286 296 N HA 0.010 4.752 4.740 0.003 0.000 0.245 296 N C -0.114 175.593 175.510 0.328 0.000 1.363 296 N CA 0.114 53.129 53.050 -0.057 0.000 0.822 296 N CB -0.059 38.339 38.487 -0.149 0.000 1.345 296 N HN 0.369 nan 8.380 nan 0.000 0.494 297 V N 0.433 120.704 119.914 0.595 0.000 2.233 297 V HA -0.092 4.029 4.120 0.003 0.000 0.247 297 V C 0.667 176.999 176.094 0.395 0.000 1.050 297 V CA 1.885 64.437 62.300 0.419 0.000 1.010 297 V CB -0.643 31.362 31.823 0.304 0.000 0.637 297 V HN 0.671 nan 8.190 nan 0.000 0.444 298 H N -2.440 116.818 119.070 0.312 0.000 3.114 298 H HA 0.190 4.748 4.556 0.002 0.000 0.325 298 H C -2.603 172.557 175.328 -0.279 0.000 1.206 298 H CA -0.864 55.191 56.048 0.012 0.000 1.316 298 H CB 2.098 31.822 29.762 -0.064 0.000 1.981 298 H HN -0.087 nan 8.280 nan 0.000 0.527 299 P HA 0.052 nan 4.420 nan 0.000 0.222 299 P C 0.684 177.854 177.300 -0.217 0.000 1.153 299 P CA 0.751 63.344 63.100 -0.845 0.000 0.798 299 P CB 0.448 31.701 31.700 -0.745 0.000 0.796 300 L N 0.562 121.862 121.223 0.129 0.000 2.536 300 L HA 0.175 4.516 4.340 0.003 0.000 0.242 300 L C 0.890 177.733 176.870 -0.045 0.000 1.280 300 L CA -0.355 54.518 54.840 0.054 0.000 1.221 300 L CB -1.050 41.069 42.059 0.099 0.000 1.449 300 L HN 0.077 nan 8.230 nan 0.000 0.405 301 T N -1.628 112.876 114.554 -0.083 0.000 2.816 301 T HA 0.632 4.984 4.350 0.003 0.000 0.282 301 T C -0.053 174.508 174.700 -0.231 0.000 0.993 301 T CA -0.442 61.557 62.100 -0.169 0.000 0.994 301 T CB 2.053 70.821 68.868 -0.167 0.000 1.025 301 T HN 0.190 nan 8.240 nan 0.000 0.529 302 I N 1.021 121.384 120.570 -0.345 0.000 2.548 302 I HA 0.607 4.779 4.170 0.003 0.000 0.287 302 I C 0.586 176.334 176.117 -0.615 0.000 1.103 302 I CA -0.453 60.571 61.300 -0.459 0.000 1.049 302 I CB 1.448 39.164 38.000 -0.473 0.000 1.232 302 I HN 1.228 nan 8.210 nan 0.000 0.429 303 G N 5.477 113.710 108.800 -0.945 0.000 2.265 303 G HA2 -0.034 3.928 3.960 0.003 0.000 0.246 303 G HA3 -0.034 3.928 3.960 0.003 0.000 0.246 303 G C -1.391 173.110 174.900 -0.665 0.000 1.299 303 G CA -0.837 43.679 45.100 -0.973 0.000 1.117 303 G HN 0.560 nan 8.290 nan 0.000 0.485 304 E N 0.030 120.033 120.200 -0.328 0.000 2.073 304 E HA 0.535 4.886 4.350 0.003 0.000 0.269 304 E C -0.584 175.913 176.600 -0.171 0.000 0.917 304 E CA -0.478 55.812 56.400 -0.182 0.000 0.757 304 E CB 1.206 30.865 29.700 -0.068 0.000 1.111 304 E HN 0.600 nan 8.360 nan 0.000 0.410 305 c N 3.409 121.907 118.600 -0.170 0.000 2.595 305 c HA 0.562 5.133 4.570 0.003 0.000 0.338 305 c C -2.100 171.925 174.090 -0.109 0.000 1.219 305 c CA -1.752 54.484 56.329 -0.154 0.000 1.811 305 c CB 1.138 43.549 42.510 -0.164 0.000 2.313 305 c HN 0.590 nan 8.230 nan 0.000 0.499 306 P HA 0.253 nan 4.420 nan 0.000 0.273 306 P C -1.012 176.285 177.300 -0.005 0.000 1.250 306 P CA -0.342 62.719 63.100 -0.065 0.000 0.793 306 P CB 0.403 32.124 31.700 0.035 0.000 1.011 307 K N 0.764 121.006 120.400 -0.263 0.000 2.368 307 K HA 0.143 4.464 4.320 0.003 0.000 0.282 307 K C -0.476 176.083 176.600 -0.069 0.000 1.035 307 K CA 0.020 56.122 56.287 -0.309 0.000 0.973 307 K CB -0.603 31.303 32.500 -0.989 0.000 0.957 307 K HN 0.354 nan 8.250 nan 0.000 0.474 308 Y N 2.878 123.069 120.300 -0.182 0.000 2.377 308 Y HA 0.353 4.904 4.550 0.002 0.000 0.330 308 Y C -0.373 175.451 175.900 -0.126 0.000 1.108 308 Y CA -0.060 57.823 58.100 -0.362 0.000 1.308 308 Y CB 0.573 38.906 38.460 -0.211 0.000 1.216 308 Y HN 0.294 nan 8.280 nan 0.000 0.518 309 V N 6.687 126.111 119.914 -0.817 0.000 3.007 309 V HA 0.257 4.379 4.120 0.003 0.000 0.311 309 V C -0.285 175.404 176.094 -0.675 0.000 1.120 309 V CA -1.358 60.638 62.300 -0.507 0.000 0.980 309 V CB 2.203 33.831 31.823 -0.325 0.000 1.033 309 V HN 0.721 nan 8.190 nan 0.000 0.429 310 K N 1.675 121.851 120.400 -0.373 0.000 2.862 310 K HA 0.332 4.653 4.320 0.003 0.000 0.229 310 K C 0.055 176.541 176.600 -0.190 0.000 1.107 310 K CA 0.061 56.184 56.287 -0.273 0.000 1.222 310 K CB 0.074 32.495 32.500 -0.132 0.000 1.067 310 K HN 0.631 nan 8.250 nan 0.000 0.464 311 S N 0.197 115.768 115.700 -0.216 0.000 2.608 311 S HA 0.196 4.668 4.470 0.003 0.000 0.291 311 S C 0.389 174.926 174.600 -0.106 0.000 1.146 311 S CA -0.759 57.352 58.200 -0.149 0.000 1.043 311 S CB 1.753 64.851 63.200 -0.170 0.000 1.037 311 S HN 0.352 nan 8.310 nan 0.000 0.520 312 E N 0.839 120.997 120.200 -0.070 0.000 2.166 312 E HA 0.055 4.406 4.350 0.003 0.000 0.192 312 E C -0.291 176.291 176.600 -0.030 0.000 0.967 312 E CA 0.525 56.901 56.400 -0.039 0.000 0.840 312 E CB 0.312 29.997 29.700 -0.026 0.000 0.795 312 E HN 0.569 nan 8.360 nan 0.000 0.470 313 K N 0.157 120.533 120.400 -0.041 0.000 2.550 313 K HA 0.436 4.757 4.320 0.003 0.000 0.252 313 K C -1.183 175.389 176.600 -0.046 0.000 0.943 313 K CA -0.436 55.833 56.287 -0.030 0.000 0.806 313 K CB 1.393 33.883 32.500 -0.017 0.000 1.289 313 K HN -0.138 nan 8.250 nan 0.000 0.435 314 L N 3.001 124.202 121.223 -0.036 0.000 2.445 314 L HA 0.312 4.654 4.340 0.003 0.000 0.252 314 L C -0.965 175.902 176.870 -0.006 0.000 1.105 314 L CA -1.032 53.782 54.840 -0.043 0.000 0.943 314 L CB 1.553 43.574 42.059 -0.064 0.000 1.277 314 L HN 0.457 nan 8.230 nan 0.000 0.465 315 V N 2.916 122.826 119.914 -0.007 0.000 2.339 315 V HA 0.198 4.320 4.120 0.003 0.000 0.261 315 V C 0.396 176.498 176.094 0.014 0.000 1.058 315 V CA -0.484 61.823 62.300 0.011 0.000 0.897 315 V CB 1.273 33.102 31.823 0.010 0.000 1.052 315 V HN 0.342 nan 8.190 nan 0.000 0.480 316 L N 4.672 125.911 121.223 0.027 0.000 2.426 316 L HA 0.519 4.861 4.340 0.003 0.000 0.271 316 L C 0.753 177.648 176.870 0.041 0.000 1.169 316 L CA 0.414 55.270 54.840 0.028 0.000 0.836 316 L CB 1.011 43.091 42.059 0.034 0.000 1.112 316 L HN 0.747 nan 8.230 nan 0.000 0.465 317 A N 2.387 125.230 122.820 0.038 0.000 2.331 317 A HA 0.549 4.870 4.320 0.003 0.000 0.283 317 A C 0.785 178.417 177.584 0.081 0.000 1.142 317 A CA 0.265 52.338 52.037 0.060 0.000 0.812 317 A CB 0.279 19.305 19.000 0.045 0.000 1.074 317 A HN 0.912 nan 8.150 nan 0.000 0.497 318 T N 0.499 115.132 114.554 0.131 0.000 3.056 318 T HA 0.360 4.712 4.350 0.003 0.000 0.243 318 T C 1.116 175.911 174.700 0.157 0.000 0.995 318 T CA 0.624 62.824 62.100 0.167 0.000 1.091 318 T CB -0.467 68.541 68.868 0.234 0.000 0.990 318 T HN 0.936 nan 8.240 nan 0.000 0.464 319 G N 2.019 110.888 108.800 0.114 0.000 2.525 319 G HA2 0.643 4.605 3.960 0.003 0.000 0.287 319 G HA3 0.643 4.605 3.960 0.003 0.000 0.287 319 G C -0.173 174.412 174.900 -0.525 0.000 1.350 319 G CA -0.986 43.926 45.100 -0.313 0.000 1.039 319 G HN 0.683 nan 8.290 nan 0.000 0.513 320 L N -2.171 118.511 121.223 -0.901 0.000 2.472 320 L HA 0.680 5.021 4.340 0.003 0.000 0.256 320 L C 0.934 177.664 176.870 -0.233 0.000 1.111 320 L CA -1.243 53.197 54.840 -0.665 0.000 0.800 320 L CB 0.612 42.174 42.059 -0.829 0.000 1.286 320 L HN 0.464 nan 8.230 nan 0.000 0.479 321 R N 1.157 121.548 120.500 -0.182 0.000 2.585 321 R HA -0.005 4.336 4.340 0.003 0.000 0.275 321 R C -0.523 175.739 176.300 -0.062 0.000 1.018 321 R CA -0.041 55.996 56.100 -0.105 0.000 1.072 321 R CB 0.172 30.398 30.300 -0.124 0.000 0.953 321 R HN 0.767 nan 8.270 nan 0.000 0.419 322 N N 3.086 121.777 118.700 -0.016 0.000 2.419 322 N HA 0.178 4.919 4.740 0.003 0.000 0.264 322 N C -1.317 174.201 175.510 0.012 0.000 1.031 322 N CA -0.406 52.651 53.050 0.012 0.000 0.951 322 N CB 1.506 40.002 38.487 0.015 0.000 1.101 322 N HN 0.343 nan 8.380 nan 0.000 0.488 323 V N 5.027 124.963 119.914 0.037 0.000 2.502 323 V HA 0.301 4.422 4.120 0.003 0.000 0.261 323 V C -2.017 174.075 176.094 -0.003 0.000 0.996 323 V CA -1.206 61.113 62.300 0.032 0.000 1.095 323 V CB 0.371 32.248 31.823 0.091 0.000 1.325 323 V HN 0.584 nan 8.190 nan 0.000 0.574 331 L N -0.798 120.403 121.223 -0.038 0.000 2.592 331 L HA 0.556 4.898 4.340 0.003 0.000 0.227 331 L C 0.964 177.633 176.870 -0.334 0.000 1.127 331 L CA 0.947 55.689 54.840 -0.163 0.000 0.884 331 L CB -0.204 41.742 42.059 -0.188 0.000 1.065 331 L HN 0.405 nan 8.230 nan 0.000 0.457 332 F N -0.964 118.945 119.950 -0.069 0.000 2.746 332 F HA 0.426 4.954 4.527 0.002 0.000 0.320 332 F C 1.696 177.466 175.800 -0.051 0.000 1.097 332 F CA 0.201 58.172 58.000 -0.050 0.000 1.195 332 F CB 0.410 39.372 39.000 -0.062 0.000 1.056 332 F HN -0.001 nan 8.300 nan 0.000 0.562 333 G N 0.809 109.623 108.800 0.023 0.000 2.179 333 G HA2 -0.264 3.697 3.960 0.003 0.000 0.257 333 G HA3 -0.264 3.697 3.960 0.003 0.000 0.257 333 G C 0.855 175.625 174.900 -0.216 0.000 1.010 333 G CA 0.532 45.614 45.100 -0.029 0.000 0.736 333 G HN 0.576 nan 8.290 nan 0.000 0.513 334 A N -0.653 121.952 122.820 -0.358 0.000 2.010 334 A HA 0.680 5.001 4.320 0.003 0.000 0.210 334 A C 1.149 178.364 177.584 -0.616 0.000 1.479 334 A CA 0.581 52.131 52.037 -0.812 0.000 0.748 334 A CB 0.183 18.824 19.000 -0.599 0.000 1.125 334 A HN 0.674 nan 8.150 nan 0.000 0.522 335 I N 0.720 120.979 120.570 -0.519 0.000 2.598 335 I HA 0.240 4.412 4.170 0.003 0.000 0.284 335 I C 1.234 177.132 176.117 -0.365 0.000 1.140 335 I CA 0.715 61.603 61.300 -0.686 0.000 1.420 335 I CB 0.712 38.229 38.000 -0.805 0.000 1.387 335 I HN 0.645 nan 8.210 nan 0.000 0.553 336 A N 4.325 127.029 122.820 -0.194 0.000 2.832 336 A HA -0.139 4.183 4.320 0.003 0.000 0.280 336 A C 0.691 178.209 177.584 -0.111 0.000 1.464 336 A CA 0.999 52.980 52.037 -0.093 0.000 0.804 336 A CB -2.065 16.873 19.000 -0.102 0.000 1.020 336 A HN 1.069 nan 8.150 nan 0.000 0.563 337 G N -1.520 107.184 108.800 -0.161 0.000 3.310 337 G HA2 0.565 4.526 3.960 0.003 0.000 0.174 337 G HA3 0.565 4.526 3.960 0.003 0.000 0.174 337 G C 0.591 175.411 174.900 -0.134 0.000 1.097 337 G CA 0.158 45.160 45.100 -0.163 0.000 0.795 337 G HN 1.138 nan 8.290 nan 0.000 0.670 338 F N 0.640 120.537 119.950 -0.088 0.000 2.216 338 F HA 0.303 4.832 4.527 0.002 0.000 0.300 338 F C 1.218 176.944 175.800 -0.123 0.000 1.085 338 F CA 0.252 58.182 58.000 -0.117 0.000 1.326 338 F CB -0.544 38.356 39.000 -0.167 0.000 1.027 338 F HN -0.055 nan 8.300 nan 0.000 0.497 339 I N 2.622 122.932 120.570 -0.434 0.000 2.227 339 I HA 0.032 4.203 4.170 0.003 0.000 0.297 339 I C 0.998 177.061 176.117 -0.089 0.000 1.173 339 I CA 0.010 61.186 61.300 -0.205 0.000 1.356 339 I CB 0.125 37.972 38.000 -0.254 0.000 1.485 339 I HN 0.269 nan 8.210 nan 0.000 0.604 340 E N 3.847 124.017 120.200 -0.050 0.000 2.097 340 E HA -0.134 4.217 4.350 0.003 0.000 0.196 340 E C 1.117 177.715 176.600 -0.004 0.000 1.000 340 E CA 0.878 57.264 56.400 -0.023 0.000 0.804 340 E CB 0.095 29.790 29.700 -0.009 0.000 0.740 340 E HN 0.752 nan 8.360 nan 0.000 0.454 341 G N -0.500 108.253 108.800 -0.078 0.000 2.725 341 G HA2 0.519 4.481 3.960 0.003 0.000 0.288 341 G HA3 0.519 4.481 3.960 0.003 0.000 0.288 341 G C -0.708 173.859 174.900 -0.555 0.000 1.399 341 G CA -0.283 44.746 45.100 -0.118 0.000 0.859 341 G HN 0.181 nan 8.290 nan 0.000 0.479 342 G N -1.510 107.008 108.800 -0.471 0.000 2.502 342 G HA2 0.517 4.478 3.960 0.003 0.000 0.305 342 G HA3 0.517 4.478 3.960 0.003 0.000 0.305 342 G C -1.141 173.513 174.900 -0.410 0.000 1.190 342 G CA -0.592 44.016 45.100 -0.819 0.000 0.933 342 G HN 0.392 nan 8.290 nan 0.000 0.503 343 W N 0.558 121.590 121.300 -0.447 0.000 2.361 343 W HA 0.379 5.040 4.660 0.003 0.000 0.314 343 W C 0.994 177.262 176.519 -0.418 0.000 1.041 343 W CA -0.937 56.146 57.345 -0.435 0.000 1.241 343 W CB 1.036 30.128 29.460 -0.613 0.000 1.279 343 W HN 0.683 nan 8.180 nan 0.000 0.436 344 Q N 1.684 121.422 119.800 -0.102 0.000 2.297 344 Q HA -0.035 4.307 4.340 0.003 0.000 0.204 344 Q C 2.060 177.990 176.000 -0.116 0.000 0.962 344 Q CA 1.235 56.949 55.803 -0.149 0.000 0.879 344 Q CB 0.105 28.795 28.738 -0.081 0.000 0.947 344 Q HN 0.730 nan 8.270 nan 0.000 0.462 345 G N 1.395 110.100 108.800 -0.159 0.000 2.408 345 G HA2 -0.153 3.809 3.960 0.003 0.000 0.217 345 G HA3 -0.153 3.809 3.960 0.003 0.000 0.217 345 G C 0.813 175.612 174.900 -0.168 0.000 1.150 345 G CA -0.135 44.929 45.100 -0.060 0.000 0.776 345 G HN 0.242 nan 8.290 nan 0.000 0.542 346 M N 2.285 121.580 119.600 -0.509 0.000 2.266 346 M HA 0.316 4.798 4.480 0.003 0.000 0.340 346 M C 0.746 177.135 176.300 0.148 0.000 1.486 346 M CA -0.187 55.045 55.300 -0.113 0.000 1.209 346 M CB 0.974 33.582 32.600 0.014 0.000 1.714 346 M HN 0.034 nan 8.290 nan 0.000 0.459 347 V N 1.241 121.248 119.914 0.154 0.000 3.346 347 V HA 0.242 4.364 4.120 0.003 0.000 0.309 347 V C 0.425 176.547 176.094 0.047 0.000 1.457 347 V CA 0.055 62.464 62.300 0.181 0.000 1.069 347 V CB -0.035 31.878 31.823 0.149 0.000 0.944 347 V HN 0.846 nan 8.190 nan 0.000 0.449 348 D N 0.747 121.168 120.400 0.035 0.000 2.460 348 D HA 0.513 5.154 4.640 0.003 0.000 0.229 348 D C 0.747 176.983 176.300 -0.107 0.000 1.170 348 D CA 0.794 54.776 54.000 -0.030 0.000 0.827 348 D CB 0.752 41.565 40.800 0.022 0.000 0.973 348 D HN 0.832 nan 8.370 nan 0.000 0.496 349 G N -0.609 108.072 108.800 -0.199 0.000 2.369 349 G HA2 -0.052 3.910 3.960 0.003 0.000 0.293 349 G HA3 -0.052 3.910 3.960 0.003 0.000 0.293 349 G C -0.705 174.005 174.900 -0.316 0.000 1.301 349 G CA -0.758 44.141 45.100 -0.335 0.000 0.913 349 G HN -0.016 nan 8.290 nan 0.000 0.540 350 W N -0.251 120.780 121.300 -0.448 0.000 2.494 350 W HA 0.292 4.954 4.660 0.002 0.000 0.286 350 W C 0.575 176.709 176.519 -0.641 0.000 1.218 350 W CA 0.829 57.763 57.345 -0.684 0.000 1.313 350 W CB -0.390 28.407 29.460 -1.105 0.000 1.105 350 W HN 0.439 nan 8.180 nan 0.000 0.561 351 Y N -0.723 119.705 120.300 0.212 0.000 2.536 351 Y HA 0.752 5.303 4.550 0.003 0.000 0.347 351 Y C 0.696 176.635 175.900 0.066 0.000 1.000 351 Y CA -0.817 57.338 58.100 0.092 0.000 1.051 351 Y CB 1.385 39.864 38.460 0.032 0.000 1.259 351 Y HN -0.130 nan 8.280 nan 0.000 0.468 352 G N 0.075 108.970 108.800 0.158 0.000 2.490 352 G HA2 0.526 4.487 3.960 0.003 0.000 0.308 352 G HA3 0.526 4.487 3.960 0.003 0.000 0.308 352 G C -2.365 172.610 174.900 0.125 0.000 1.286 352 G CA -0.849 44.347 45.100 0.160 0.000 0.825 352 G HN 0.419 nan 8.290 nan 0.000 0.479 353 Y N -2.097 118.537 120.300 0.557 0.000 2.662 353 Y HA 0.748 5.300 4.550 0.002 0.000 0.335 353 Y C 0.783 176.967 175.900 0.473 0.000 1.066 353 Y CA -0.517 57.923 58.100 0.566 0.000 1.116 353 Y CB 2.376 41.086 38.460 0.417 0.000 1.308 353 Y HN 0.758 nan 8.280 nan 0.000 0.502 354 H N -0.896 118.389 119.070 0.358 0.000 3.329 354 H HA 0.114 4.672 4.556 0.002 0.000 0.234 354 H C -0.608 174.452 175.328 -0.447 0.000 0.957 354 H CA 0.913 56.862 56.048 -0.166 0.000 1.066 354 H CB 0.372 29.884 29.762 -0.416 0.000 1.435 354 H HN 0.742 nan 8.280 nan 0.000 0.513 355 H N -0.455 118.676 119.070 0.101 0.000 3.937 355 H HA -0.171 4.386 4.556 0.002 0.000 0.250 355 H C -0.952 174.294 175.328 -0.137 0.000 0.600 355 H CA 0.813 56.888 56.048 0.044 0.000 0.716 355 H CB -1.258 28.530 29.762 0.042 0.000 1.183 355 H HN 0.343 nan 8.280 nan 0.000 0.290 356 S N 3.116 118.907 115.700 0.151 0.000 2.532 356 S HA 0.210 4.681 4.470 0.003 0.000 0.318 356 S C -0.365 174.294 174.600 0.097 0.000 1.083 356 S CA -0.711 57.526 58.200 0.061 0.000 1.131 356 S CB 0.282 63.525 63.200 0.072 0.000 0.973 356 S HN 0.623 nan 8.310 nan 0.000 0.468 357 N N 2.968 121.726 118.700 0.097 0.000 2.372 357 N HA 0.215 4.957 4.740 0.003 0.000 0.291 357 N C 0.166 175.677 175.510 0.001 0.000 1.024 357 N CA -0.598 52.469 53.050 0.029 0.000 0.873 357 N CB 1.746 40.234 38.487 0.001 0.000 1.206 357 N HN 0.667 nan 8.380 nan 0.000 0.486 358 D N 1.698 122.091 120.400 -0.012 0.000 2.371 358 D HA -0.116 4.526 4.640 0.003 0.000 0.221 358 D C 0.580 176.872 176.300 -0.014 0.000 0.986 358 D CA 1.065 55.060 54.000 -0.008 0.000 0.899 358 D CB -0.027 40.771 40.800 -0.003 0.000 0.902 358 D HN 0.598 nan 8.370 nan 0.000 0.530 359 Q N 0.105 119.891 119.800 -0.023 0.000 2.360 359 Q HA 0.362 4.704 4.340 0.003 0.000 0.202 359 Q C 0.421 176.409 176.000 -0.020 0.000 0.915 359 Q CA 0.245 56.033 55.803 -0.025 0.000 0.943 359 Q CB 0.715 29.431 28.738 -0.037 0.000 1.064 359 Q HN 0.348 nan 8.270 nan 0.000 0.511 360 G N 0.186 108.977 108.800 -0.015 0.000 2.576 360 G HA2 -0.089 3.873 3.960 0.003 0.000 0.686 360 G HA3 -0.089 3.873 3.960 0.003 0.000 0.686 360 G C -0.768 174.133 174.900 0.001 0.000 1.242 360 G CA -0.744 44.345 45.100 -0.019 0.000 0.819 360 G HN 0.060 nan 8.290 nan 0.000 0.655 361 S N -0.693 114.968 115.700 -0.064 0.000 2.759 361 S HA 1.044 5.515 4.470 0.003 0.000 0.310 361 S C 0.750 175.191 174.600 -0.266 0.000 1.123 361 S CA 0.309 58.394 58.200 -0.191 0.000 0.959 361 S CB 1.844 64.785 63.200 -0.432 0.000 1.172 361 S HN 2.321 nan 8.310 nan 0.000 0.539 362 G N -0.348 108.118 108.800 -0.557 0.000 2.364 362 G HA2 0.427 4.388 3.960 0.003 0.000 0.286 362 G HA3 0.427 4.388 3.960 0.003 0.000 0.286 362 G C -2.313 172.367 174.900 -0.367 0.000 1.241 362 G CA -0.671 44.188 45.100 -0.401 0.000 0.887 362 G HN 0.568 nan 8.290 nan 0.000 0.484 363 Y N 0.921 121.243 120.300 0.036 0.000 2.526 363 Y HA 0.607 5.158 4.550 0.003 0.000 0.328 363 Y C 0.395 176.385 175.900 0.151 0.000 0.995 363 Y CA -0.654 57.489 58.100 0.072 0.000 1.304 363 Y CB 1.862 40.338 38.460 0.026 0.000 1.096 363 Y HN 0.743 nan 8.280 nan 0.000 0.499 364 A N 2.473 125.539 122.820 0.411 0.000 2.318 364 A HA 0.869 5.190 4.320 0.003 0.000 0.324 364 A C -0.572 177.286 177.584 0.456 0.000 1.170 364 A CA -0.564 51.693 52.037 0.366 0.000 0.810 364 A CB 0.675 19.862 19.000 0.312 0.000 1.198 364 A HN 0.706 nan 8.150 nan 0.000 0.484 365 A N 1.752 124.775 122.820 0.338 0.000 2.304 365 A HA 0.566 4.887 4.320 0.003 0.000 0.301 365 A C -0.275 177.512 177.584 0.339 0.000 1.132 365 A CA -0.400 51.820 52.037 0.305 0.000 0.819 365 A CB 0.348 19.450 19.000 0.170 0.000 1.094 365 A HN 0.822 nan 8.150 nan 0.000 0.492 366 D N 1.013 121.608 120.400 0.324 0.000 2.402 366 D HA 0.248 4.889 4.640 0.003 0.000 0.235 366 D C 0.979 177.414 176.300 0.225 0.000 1.226 366 D CA 0.119 54.323 54.000 0.340 0.000 0.918 366 D CB 0.347 41.309 40.800 0.269 0.000 1.043 366 D HN 0.497 nan 8.370 nan 0.000 0.506 367 K N 2.206 122.709 120.400 0.171 0.000 2.155 367 K HA -0.137 4.185 4.320 0.003 0.000 0.203 367 K C 1.611 178.274 176.600 0.106 0.000 1.052 367 K CA 0.603 56.948 56.287 0.097 0.000 0.948 367 K CB 0.227 32.762 32.500 0.058 0.000 0.728 367 K HN 0.501 nan 8.250 nan 0.000 0.448 368 E N 0.958 121.235 120.200 0.129 0.000 2.058 368 E HA -0.200 4.151 4.350 0.003 0.000 0.194 368 E C 1.897 178.583 176.600 0.143 0.000 0.997 368 E CA 1.757 58.229 56.400 0.120 0.000 0.801 368 E CB 0.068 29.837 29.700 0.115 0.000 0.746 368 E HN 0.259 nan 8.360 nan 0.000 0.450 369 S N -1.195 114.611 115.700 0.177 0.000 2.496 369 S HA -0.013 4.459 4.470 0.003 0.000 0.224 369 S C 1.910 176.725 174.600 0.358 0.000 0.996 369 S CA 1.010 59.334 58.200 0.207 0.000 0.927 369 S CB 0.045 63.332 63.200 0.145 0.000 0.774 369 S HN 0.152 nan 8.310 nan 0.000 0.524 370 T N 1.550 116.293 114.554 0.315 0.000 2.904 370 T HA 0.032 4.384 4.350 0.003 0.000 0.267 370 T C 1.846 176.669 174.700 0.205 0.000 1.059 370 T CA 1.380 63.631 62.100 0.251 0.000 1.137 370 T CB -0.285 68.589 68.868 0.009 0.000 0.879 370 T HN 0.373 nan 8.240 nan 0.000 0.467 371 Q N 1.365 121.259 119.800 0.157 0.000 2.046 371 Q HA 0.004 4.346 4.340 0.003 0.000 0.200 371 Q C 2.208 178.363 176.000 0.258 0.000 0.975 371 Q CA 1.552 57.452 55.803 0.161 0.000 0.836 371 Q CB -0.237 28.562 28.738 0.102 0.000 0.896 371 Q HN 0.207 nan 8.270 nan 0.000 0.428 372 K N 0.010 120.552 120.400 0.237 0.000 2.001 372 K HA -0.147 4.175 4.320 0.003 0.000 0.214 372 K C 1.822 178.637 176.600 0.357 0.000 1.050 372 K CA 1.869 58.303 56.287 0.245 0.000 0.934 372 K CB -0.870 31.746 32.500 0.193 0.000 0.718 372 K HN 0.237 nan 8.250 nan 0.000 0.443 373 A N -0.127 122.962 122.820 0.448 0.000 1.865 373 A HA -0.181 4.141 4.320 0.003 0.000 0.217 373 A C 2.263 180.275 177.584 0.713 0.000 1.191 373 A CA 1.861 54.270 52.037 0.619 0.000 0.623 373 A CB -1.061 18.363 19.000 0.707 0.000 0.826 373 A HN 0.493 nan 8.150 nan 0.000 0.444 374 F N 1.186 121.447 119.950 0.518 0.000 2.126 374 F HA -0.204 4.325 4.527 0.003 0.000 0.299 374 F C 1.755 177.689 175.800 0.225 0.000 1.096 374 F CA 2.169 60.373 58.000 0.340 0.000 1.255 374 F CB -0.126 38.855 39.000 -0.033 0.000 0.997 374 F HN 0.253 nan 8.300 nan 0.000 0.479 375 D N -0.057 120.499 120.400 0.260 0.000 2.144 375 D HA -0.085 4.556 4.640 0.003 0.000 0.200 375 D C 2.478 178.790 176.300 0.020 0.000 0.978 375 D CA 1.333 55.393 54.000 0.101 0.000 0.833 375 D CB -0.997 39.896 40.800 0.155 0.000 0.961 375 D HN 0.447 nan 8.370 nan 0.000 0.470 376 G N 1.399 110.255 108.800 0.093 0.000 2.433 376 G HA2 -0.200 3.761 3.960 0.003 0.000 0.216 376 G HA3 -0.200 3.761 3.960 0.003 0.000 0.216 376 G C 1.568 176.405 174.900 -0.105 0.000 1.186 376 G CA 0.227 45.313 45.100 -0.023 0.000 0.779 376 G HN 0.155 nan 8.290 nan 0.000 0.543 377 I N 1.483 122.042 120.570 -0.019 0.000 2.361 377 I HA -0.109 4.063 4.170 0.003 0.000 0.251 377 I C 2.878 178.916 176.117 -0.133 0.000 1.133 377 I CA 1.284 62.553 61.300 -0.052 0.000 1.413 377 I CB -1.488 36.580 38.000 0.114 0.000 1.073 377 I HN 0.100 nan 8.210 nan 0.000 0.424 378 T N 1.399 115.799 114.554 -0.257 0.000 2.684 378 T HA -0.156 4.195 4.350 0.003 0.000 0.267 378 T C 1.756 176.372 174.700 -0.140 0.000 1.036 378 T CA 1.517 63.455 62.100 -0.270 0.000 1.148 378 T CB -0.160 68.486 68.868 -0.370 0.000 0.863 378 T HN 0.270 nan 8.240 nan 0.000 0.436 379 N N 0.753 119.384 118.700 -0.116 0.000 2.188 379 N HA -0.031 4.710 4.740 0.003 0.000 0.184 379 N C 1.783 177.241 175.510 -0.086 0.000 1.018 379 N CA 0.857 53.856 53.050 -0.085 0.000 0.858 379 N CB -0.243 38.200 38.487 -0.073 0.000 0.989 379 N HN 0.465 nan 8.380 nan 0.000 0.426 380 K N 0.977 121.311 120.400 -0.110 0.000 1.991 380 K HA -0.087 4.234 4.320 0.003 0.000 0.212 380 K C 1.714 178.277 176.600 -0.062 0.000 1.049 380 K CA 1.306 57.533 56.287 -0.100 0.000 0.932 380 K CB -0.157 32.266 32.500 -0.128 0.000 0.717 380 K HN -0.124 nan 8.250 nan 0.000 0.441 381 V N 2.239 122.119 119.914 -0.057 0.000 2.469 381 V HA -0.256 3.866 4.120 0.003 0.000 0.251 381 V C 2.008 178.084 176.094 -0.031 0.000 1.064 381 V CA 1.899 64.180 62.300 -0.031 0.000 1.066 381 V CB -0.695 31.112 31.823 -0.026 0.000 0.667 381 V HN 0.416 nan 8.190 nan 0.000 0.461 382 N N -0.010 118.665 118.700 -0.043 0.000 2.173 382 N HA -0.081 4.661 4.740 0.003 0.000 0.184 382 N C 2.139 177.629 175.510 -0.033 0.000 1.025 382 N CA 1.502 54.530 53.050 -0.037 0.000 0.852 382 N CB -0.422 38.042 38.487 -0.038 0.000 0.998 382 N HN 0.382 nan 8.380 nan 0.000 0.427 383 S N 0.971 116.650 115.700 -0.034 0.000 2.389 383 S HA -0.144 4.327 4.470 0.003 0.000 0.229 383 S C 2.262 176.852 174.600 -0.016 0.000 1.048 383 S CA 1.489 59.673 58.200 -0.026 0.000 1.117 383 S CB -0.669 62.512 63.200 -0.031 0.000 1.020 383 S HN 0.093 nan 8.310 nan 0.000 0.430 384 V N 1.738 121.647 119.914 -0.008 0.000 2.324 384 V HA -0.216 3.906 4.120 0.003 0.000 0.250 384 V C 2.011 178.092 176.094 -0.022 0.000 1.060 384 V CA 1.845 64.154 62.300 0.014 0.000 1.042 384 V CB -0.712 31.134 31.823 0.039 0.000 0.650 384 V HN 0.442 nan 8.190 nan 0.000 0.450 385 I N 0.195 120.742 120.570 -0.039 0.000 2.277 385 I HA -0.161 4.011 4.170 0.003 0.000 0.243 385 I C 2.630 178.695 176.117 -0.086 0.000 1.094 385 I CA 1.651 62.905 61.300 -0.077 0.000 1.393 385 I CB -0.439 37.528 38.000 -0.056 0.000 1.078 385 I HN 0.476 nan 8.210 nan 0.000 0.417 386 E N 1.080 121.246 120.200 -0.056 0.000 2.216 386 E HA -0.144 4.208 4.350 0.003 0.000 0.192 386 E C 1.426 178.000 176.600 -0.044 0.000 0.988 386 E CA 0.597 56.967 56.400 -0.049 0.000 0.834 386 E CB -0.051 29.629 29.700 -0.033 0.000 0.772 386 E HN 0.226 nan 8.360 nan 0.000 0.479 387 K N 0.808 121.187 120.400 -0.034 0.000 2.551 387 K HA 0.055 4.376 4.320 0.003 0.000 0.192 387 K C 0.563 177.153 176.600 -0.017 0.000 1.027 387 K CA 0.090 56.369 56.287 -0.013 0.000 1.059 387 K CB -0.177 32.328 32.500 0.009 0.000 0.831 387 K HN 0.265 nan 8.250 nan 0.000 0.508 388 M N 1.792 121.351 119.600 -0.068 0.000 2.069 388 M HA 0.178 4.660 4.480 0.003 0.000 0.349 388 M C -0.581 175.657 176.300 -0.104 0.000 1.194 388 M CA -0.910 54.320 55.300 -0.117 0.000 1.081 388 M CB 0.292 32.731 32.600 -0.269 0.000 1.500 388 M HN -0.171 nan 8.290 nan 0.000 0.438 389 N N 2.652 121.323 118.700 -0.049 0.000 2.508 389 N HA 0.397 5.138 4.740 0.003 0.000 0.264 389 N C -1.197 174.268 175.510 -0.075 0.000 1.216 389 N CA 0.325 53.352 53.050 -0.039 0.000 0.943 389 N CB 0.767 39.258 38.487 0.007 0.000 1.113 389 N HN 0.752 nan 8.380 nan 0.000 0.447 390 T N 1.443 115.959 114.554 -0.063 0.000 3.032 390 T HA 0.410 4.761 4.350 0.003 0.000 0.312 390 T C -1.505 173.174 174.700 -0.035 0.000 1.078 390 T CA -0.766 61.287 62.100 -0.078 0.000 1.028 390 T CB 0.616 69.419 68.868 -0.109 0.000 1.091 390 T HN 0.603 nan 8.240 nan 0.000 0.457 391 Q N 3.403 123.190 119.800 -0.021 0.000 2.605 391 Q HA 0.494 4.835 4.340 0.003 0.000 0.296 391 Q C -1.216 174.818 176.000 0.057 0.000 1.056 391 Q CA -1.131 54.693 55.803 0.034 0.000 0.778 391 Q CB 1.718 30.486 28.738 0.049 0.000 1.497 391 Q HN 0.674 nan 8.270 nan 0.000 0.443 392 F N 1.185 121.116 119.950 -0.032 0.000 2.468 392 F HA 0.354 4.883 4.527 0.002 0.000 0.356 392 F C 0.029 175.815 175.800 -0.024 0.000 1.167 392 F CA 0.408 58.388 58.000 -0.034 0.000 1.135 392 F CB -0.057 38.926 39.000 -0.029 0.000 1.197 392 F HN 0.756 nan 8.300 nan 0.000 0.569 393 E N 3.499 123.659 120.200 -0.068 0.000 2.244 393 E HA 0.697 5.049 4.350 0.003 0.000 0.266 393 E C -0.031 176.508 176.600 -0.102 0.000 0.914 393 E CA -0.225 56.179 56.400 0.007 0.000 0.794 393 E CB 1.612 31.303 29.700 -0.015 0.000 1.210 393 E HN 0.738 nan 8.360 nan 0.000 0.414 394 A N -0.156 122.682 122.820 0.030 0.000 1.997 394 A HA 0.381 4.702 4.320 0.003 0.000 0.212 394 A C 1.918 179.487 177.584 -0.026 0.000 1.178 394 A CA 1.731 53.774 52.037 0.009 0.000 0.698 394 A CB -0.340 18.733 19.000 0.120 0.000 0.842 394 A HN 1.555 nan 8.150 nan 0.000 0.458 395 V N -1.547 118.368 119.914 0.002 0.000 0.465 395 V HA -0.315 3.806 4.120 0.003 0.000 0.092 395 V C 1.407 177.511 176.094 0.017 0.000 2.474 395 V CA 1.668 63.973 62.300 0.008 0.000 3.680 395 V CB -2.170 29.640 31.823 -0.022 0.000 0.959 395 V HN 1.089 nan 8.190 nan 0.000 1.006 396 G N 2.259 111.056 108.800 -0.005 0.000 2.393 396 G HA2 0.519 4.481 3.960 0.003 0.000 0.311 396 G HA3 0.519 4.481 3.960 0.003 0.000 0.311 396 G C -0.344 174.529 174.900 -0.045 0.000 1.067 396 G CA -0.220 44.874 45.100 -0.010 0.000 1.000 396 G HN 0.359 nan 8.290 nan 0.000 0.422 397 K N 1.625 121.975 120.400 -0.084 0.000 2.211 397 K HA 0.424 4.745 4.320 0.003 0.000 0.237 397 K C -0.314 175.985 176.600 -0.503 0.000 1.002 397 K CA -0.690 55.420 56.287 -0.296 0.000 0.885 397 K CB 1.965 34.244 32.500 -0.368 0.000 1.136 397 K HN 0.431 nan 8.250 nan 0.000 0.448 398 E N 1.305 121.076 120.200 -0.715 0.000 2.183 398 E HA 0.430 4.781 4.350 0.003 0.000 0.271 398 E C -0.887 175.212 176.600 -0.835 0.000 0.919 398 E CA -0.486 55.572 56.400 -0.570 0.000 0.781 398 E CB 1.058 30.551 29.700 -0.345 0.000 1.140 398 E HN 0.259 nan 8.360 nan 0.000 0.402 399 F N 0.086 120.030 119.950 -0.010 0.000 2.588 399 F HA 0.225 4.753 4.527 0.002 0.000 0.310 399 F C 0.802 176.616 175.800 0.024 0.000 1.082 399 F CA -0.858 57.145 58.000 0.006 0.000 0.929 399 F CB 1.598 40.602 39.000 0.007 0.000 1.254 399 F HN 0.296 nan 8.300 nan 0.000 0.455 400 S N 0.591 116.433 115.700 0.237 0.000 2.671 400 S HA 0.313 4.784 4.470 0.003 0.000 0.272 400 S C 0.687 175.367 174.600 0.133 0.000 1.174 400 S CA -0.532 57.765 58.200 0.162 0.000 1.004 400 S CB 0.686 63.975 63.200 0.147 0.000 1.077 400 S HN 0.565 nan 8.310 nan 0.000 0.553 401 N N 0.310 119.071 118.700 0.101 0.000 2.244 401 N HA 0.063 4.804 4.740 0.003 0.000 0.183 401 N C 1.058 176.602 175.510 0.056 0.000 1.016 401 N CA 0.945 54.039 53.050 0.072 0.000 0.866 401 N CB -0.709 37.815 38.487 0.061 0.000 0.980 401 N HN 0.559 nan 8.380 nan 0.000 0.430 402 L N 0.455 121.715 121.223 0.062 0.000 2.653 402 L HA 0.188 4.529 4.340 0.003 0.000 0.232 402 L C 0.194 177.088 176.870 0.039 0.000 1.169 402 L CA 0.268 55.135 54.840 0.044 0.000 0.951 402 L CB 0.034 42.120 42.059 0.046 0.000 1.181 402 L HN 0.041 nan 8.230 nan 0.000 0.460 403 E N -0.338 119.890 120.200 0.048 0.000 2.869 403 E HA 0.137 4.489 4.350 0.003 0.000 0.207 403 E C 1.144 177.694 176.600 -0.084 0.000 0.986 403 E CA -0.223 56.186 56.400 0.015 0.000 1.131 403 E CB 0.611 30.384 29.700 0.122 0.000 1.098 403 E HN 0.302 nan 8.360 nan 0.000 0.459 404 R N 0.554 121.019 120.500 -0.059 0.000 2.096 404 R HA -0.031 4.311 4.340 0.003 0.000 0.235 404 R C 2.072 178.280 176.300 -0.154 0.000 1.127 404 R CA 1.035 57.079 56.100 -0.093 0.000 0.968 404 R CB 0.012 30.286 30.300 -0.043 0.000 0.861 404 R HN 0.078 nan 8.270 nan 0.000 0.440 405 R N 0.384 120.813 120.500 -0.119 0.000 2.091 405 R HA -0.169 4.172 4.340 0.003 0.000 0.238 405 R C 2.297 178.484 176.300 -0.187 0.000 1.136 405 R CA 1.429 57.458 56.100 -0.119 0.000 0.959 405 R CB -0.422 29.833 30.300 -0.075 0.000 0.856 405 R HN 0.124 nan 8.270 nan 0.000 0.437 406 L N 1.246 122.320 121.223 -0.248 0.000 2.044 406 L HA -0.141 4.201 4.340 0.003 0.000 0.205 406 L C 2.229 178.670 176.870 -0.715 0.000 1.075 406 L CA 1.970 56.602 54.840 -0.346 0.000 0.747 406 L CB -0.657 41.254 42.059 -0.247 0.000 0.903 406 L HN 0.178 nan 8.230 nan 0.000 0.435 407 E N -0.489 119.012 120.200 -1.164 0.000 2.114 407 E HA -0.342 4.009 4.350 0.003 0.000 0.199 407 E C 2.035 178.349 176.600 -0.477 0.000 1.008 407 E CA 1.880 57.480 56.400 -1.333 0.000 0.810 407 E CB -0.522 28.767 29.700 -0.685 0.000 0.739 407 E HN 0.723 nan 8.360 nan 0.000 0.456 408 N N 0.225 118.748 118.700 -0.296 0.000 2.331 408 N HA -0.124 4.617 4.740 0.003 0.000 0.180 408 N C 2.148 177.589 175.510 -0.115 0.000 1.019 408 N CA 0.439 53.401 53.050 -0.148 0.000 0.881 408 N CB -0.050 38.373 38.487 -0.106 0.000 0.972 408 N HN 0.330 nan 8.380 nan 0.000 0.435 409 L N 1.239 122.376 121.223 -0.143 0.000 1.994 409 L HA -0.219 4.122 4.340 0.003 0.000 0.208 409 L C 2.193 179.039 176.870 -0.040 0.000 1.071 409 L CA 1.584 56.373 54.840 -0.084 0.000 0.745 409 L CB -0.713 41.297 42.059 -0.081 0.000 0.892 409 L HN 0.205 nan 8.230 nan 0.000 0.431 410 N N 0.568 119.243 118.700 -0.042 0.000 2.060 410 N HA -0.310 4.432 4.740 0.003 0.000 0.195 410 N C 1.784 177.333 175.510 0.065 0.000 1.028 410 N CA 2.147 55.235 53.050 0.063 0.000 0.861 410 N CB -0.128 38.462 38.487 0.172 0.000 1.029 410 N HN 0.213 nan 8.380 nan 0.000 0.428 411 K N 0.894 121.307 120.400 0.022 0.000 2.057 411 K HA -0.120 4.202 4.320 0.003 0.000 0.206 411 K C 1.892 178.505 176.600 0.022 0.000 1.050 411 K CA 1.455 57.761 56.287 0.031 0.000 0.935 411 K CB -0.343 32.162 32.500 0.008 0.000 0.715 411 K HN 0.120 nan 8.250 nan 0.000 0.439 412 K N 0.401 120.797 120.400 -0.008 0.000 2.152 412 K HA -0.111 4.210 4.320 0.003 0.000 0.206 412 K C 2.047 178.628 176.600 -0.031 0.000 1.048 412 K CA 1.749 58.021 56.287 -0.025 0.000 0.933 412 K CB -0.188 32.286 32.500 -0.044 0.000 0.721 412 K HN 0.395 nan 8.250 nan 0.000 0.447 413 M N -0.477 119.123 119.600 -0.001 0.000 2.248 413 M HA -0.046 4.435 4.480 0.003 0.000 0.265 413 M C 1.535 177.901 176.300 0.110 0.000 1.079 413 M CA 1.575 56.871 55.300 -0.007 0.000 1.150 413 M CB 0.007 32.650 32.600 0.072 0.000 1.366 413 M HN 0.055 nan 8.290 nan 0.000 0.433 414 E N 1.296 121.605 120.200 0.182 0.000 2.077 414 E HA -0.198 4.153 4.350 0.003 0.000 0.193 414 E C 1.507 178.231 176.600 0.207 0.000 0.989 414 E CA 1.803 58.354 56.400 0.251 0.000 0.800 414 E CB -0.203 29.602 29.700 0.175 0.000 0.746 414 E HN 0.517 nan 8.360 nan 0.000 0.452 415 D N -0.920 119.546 120.400 0.109 0.000 2.144 415 D HA -0.105 4.537 4.640 0.003 0.000 0.199 415 D C 1.840 178.159 176.300 0.032 0.000 0.984 415 D CA 1.352 55.396 54.000 0.073 0.000 0.834 415 D CB -0.655 40.162 40.800 0.028 0.000 0.955 415 D HN 0.337 nan 8.370 nan 0.000 0.465 416 G N -0.377 108.393 108.800 -0.051 0.000 2.446 416 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 416 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 416 G C 1.522 176.315 174.900 -0.179 0.000 1.168 416 G CA 0.268 45.252 45.100 -0.192 0.000 0.771 416 G HN 0.266 nan 8.290 nan 0.000 0.551 417 F N -0.172 119.810 119.950 0.053 0.000 2.293 417 F HA 0.147 4.675 4.527 0.002 0.000 0.297 417 F C 2.392 178.303 175.800 0.184 0.000 1.089 417 F CA 0.271 58.320 58.000 0.082 0.000 1.377 417 F CB -0.104 39.015 39.000 0.199 0.000 1.051 417 F HN 0.120 nan 8.300 nan 0.000 0.511 418 L N 0.475 121.918 121.223 0.367 0.000 2.043 418 L HA -0.264 4.078 4.340 0.003 0.000 0.212 418 L C 1.720 178.700 176.870 0.184 0.000 1.075 418 L CA 2.028 57.043 54.840 0.291 0.000 0.752 418 L CB -0.694 41.503 42.059 0.231 0.000 0.891 418 L HN -0.038 nan 8.230 nan 0.000 0.432 419 D N -0.863 119.597 120.400 0.099 0.000 2.097 419 D HA -0.131 4.510 4.640 0.003 0.000 0.197 419 D C 2.352 178.678 176.300 0.043 0.000 0.984 419 D CA 1.616 55.641 54.000 0.042 0.000 0.826 419 D CB -0.453 40.332 40.800 -0.025 0.000 0.973 419 D HN 0.277 nan 8.370 nan 0.000 0.460 420 V N 0.146 120.053 119.914 -0.012 0.000 2.231 420 V HA -0.259 3.863 4.120 0.003 0.000 0.248 420 V C 2.189 178.278 176.094 -0.008 0.000 1.054 420 V CA 1.693 63.941 62.300 -0.086 0.000 1.015 420 V CB -0.819 30.852 31.823 -0.254 0.000 0.638 420 V HN 0.309 nan 8.190 nan 0.000 0.444 421 W N 0.104 121.491 121.300 0.145 0.000 2.363 421 W HA -0.160 4.502 4.660 0.002 0.000 0.296 421 W C 2.654 179.154 176.519 -0.032 0.000 1.212 421 W CA 1.368 58.785 57.345 0.120 0.000 1.260 421 W CB -0.620 28.949 29.460 0.183 0.000 1.131 421 W HN 0.169 nan 8.180 nan 0.000 0.530 422 T N -0.480 114.180 114.554 0.177 0.000 2.639 422 T HA -0.293 4.058 4.350 0.003 0.000 0.261 422 T C 1.319 176.034 174.700 0.026 0.000 1.053 422 T CA 1.507 63.618 62.100 0.019 0.000 1.158 422 T CB -1.067 67.804 68.868 0.005 0.000 0.863 422 T HN 0.084 nan 8.240 nan 0.000 0.413 423 Y N 2.818 123.094 120.300 -0.040 0.000 2.040 423 Y HA -0.305 4.247 4.550 0.002 0.000 0.275 423 Y C 2.364 178.240 175.900 -0.040 0.000 1.171 423 Y CA 1.873 59.945 58.100 -0.046 0.000 1.123 423 Y CB -0.615 37.818 38.460 -0.046 0.000 0.963 423 Y HN 0.132 nan 8.280 nan 0.000 0.493 424 N N -0.032 118.737 118.700 0.115 0.000 2.069 424 N HA -0.202 4.540 4.740 0.003 0.000 0.191 424 N C 1.906 177.410 175.510 -0.009 0.000 1.031 424 N CA 1.727 54.809 53.050 0.053 0.000 0.852 424 N CB -0.882 37.674 38.487 0.115 0.000 1.018 424 N HN 0.530 nan 8.380 nan 0.000 0.423 425 A N 1.068 123.853 122.820 -0.057 0.000 1.929 425 A HA -0.072 4.250 4.320 0.003 0.000 0.216 425 A C 2.068 179.503 177.584 -0.249 0.000 1.176 425 A CA 1.020 52.894 52.037 -0.271 0.000 0.628 425 A CB -0.250 18.169 19.000 -0.969 0.000 0.816 425 A HN 0.123 nan 8.150 nan 0.000 0.444 426 E N -0.206 119.855 120.200 -0.231 0.000 2.031 426 E HA -0.170 4.181 4.350 0.003 0.000 0.193 426 E C 1.963 178.445 176.600 -0.197 0.000 0.994 426 E CA 1.015 57.293 56.400 -0.203 0.000 0.800 426 E CB -0.445 29.141 29.700 -0.189 0.000 0.752 426 E HN 0.415 nan 8.360 nan 0.000 0.447 427 L N 0.873 121.938 121.223 -0.265 0.000 2.046 427 L HA -0.168 4.173 4.340 0.003 0.000 0.208 427 L C 2.505 179.293 176.870 -0.136 0.000 1.077 427 L CA 1.042 55.734 54.840 -0.248 0.000 0.747 427 L CB -1.169 40.666 42.059 -0.374 0.000 0.896 427 L HN 0.171 nan 8.230 nan 0.000 0.432 428 L N -1.084 120.083 121.223 -0.093 0.000 2.043 428 L HA -0.200 4.142 4.340 0.003 0.000 0.212 428 L C 2.451 179.302 176.870 -0.032 0.000 1.075 428 L CA 1.682 56.505 54.840 -0.029 0.000 0.752 428 L CB -0.775 41.307 42.059 0.039 0.000 0.891 428 L HN 0.048 nan 8.230 nan 0.000 0.432 429 V N -0.378 119.505 119.914 -0.052 0.000 2.295 429 V HA -0.303 3.818 4.120 0.003 0.000 0.246 429 V C 2.594 178.660 176.094 -0.046 0.000 1.049 429 V CA 2.077 64.352 62.300 -0.041 0.000 1.024 429 V CB -0.463 31.325 31.823 -0.057 0.000 0.648 429 V HN 0.472 nan 8.190 nan 0.000 0.447 430 L N -1.362 119.821 121.223 -0.067 0.000 2.093 430 L HA -0.193 4.148 4.340 0.003 0.000 0.208 430 L C 2.486 179.324 176.870 -0.053 0.000 1.085 430 L CA 1.629 56.432 54.840 -0.063 0.000 0.755 430 L CB -0.443 41.566 42.059 -0.083 0.000 0.904 430 L HN 0.327 nan 8.230 nan 0.000 0.435 431 M N -1.012 118.555 119.600 -0.056 0.000 2.156 431 M HA -0.138 4.343 4.480 0.003 0.000 0.264 431 M C 2.104 178.383 176.300 -0.036 0.000 1.067 431 M CA 1.355 56.628 55.300 -0.045 0.000 1.131 431 M CB -0.202 32.371 32.600 -0.044 0.000 1.368 431 M HN 0.099 nan 8.290 nan 0.000 0.416 432 E N 0.297 120.476 120.200 -0.034 0.000 2.216 432 E HA -0.068 4.283 4.350 0.003 0.000 0.192 432 E C 1.570 178.150 176.600 -0.033 0.000 0.988 432 E CA 0.725 57.104 56.400 -0.036 0.000 0.834 432 E CB -0.337 29.345 29.700 -0.030 0.000 0.772 432 E HN 0.455 nan 8.360 nan 0.000 0.479 433 N N 1.342 120.027 118.700 -0.025 0.000 2.106 433 N HA -0.181 4.561 4.740 0.003 0.000 0.188 433 N C 1.762 177.264 175.510 -0.014 0.000 1.029 433 N CA 1.447 54.487 53.050 -0.016 0.000 0.848 433 N CB -0.316 38.162 38.487 -0.015 0.000 1.007 433 N HN 0.462 nan 8.380 nan 0.000 0.423 434 E N 1.065 121.253 120.200 -0.019 0.000 2.153 434 E HA -0.146 4.205 4.350 0.003 0.000 0.194 434 E C 1.575 178.174 176.600 -0.003 0.000 0.988 434 E CA 0.882 57.274 56.400 -0.014 0.000 0.811 434 E CB 0.046 29.733 29.700 -0.022 0.000 0.746 434 E HN 0.160 nan 8.360 nan 0.000 0.466 435 R N 0.471 120.964 120.500 -0.012 0.000 2.092 435 R HA -0.032 4.309 4.340 0.003 0.000 0.231 435 R C 2.354 178.653 176.300 -0.001 0.000 1.119 435 R CA 1.727 57.822 56.100 -0.008 0.000 0.970 435 R CB -0.975 29.299 30.300 -0.044 0.000 0.864 435 R HN 0.293 nan 8.270 nan 0.000 0.440 436 T N 2.659 117.197 114.554 -0.026 0.000 2.643 436 T HA -0.048 4.304 4.350 0.003 0.000 0.264 436 T C 2.148 176.845 174.700 -0.006 0.000 1.045 436 T CA 1.059 63.132 62.100 -0.045 0.000 1.155 436 T CB -0.331 68.518 68.868 -0.032 0.000 0.863 436 T HN 0.101 nan 8.240 nan 0.000 0.420 437 L N 1.105 122.356 121.223 0.046 0.000 2.021 437 L HA -0.210 4.132 4.340 0.003 0.000 0.215 437 L C 2.526 179.422 176.870 0.044 0.000 1.074 437 L CA 1.518 56.394 54.840 0.061 0.000 0.760 437 L CB -0.810 41.257 42.059 0.013 0.000 0.889 437 L HN 0.221 nan 8.230 nan 0.000 0.433 438 D N -0.478 119.959 120.400 0.063 0.000 2.117 438 D HA -0.189 4.452 4.640 0.003 0.000 0.198 438 D C 1.886 178.255 176.300 0.115 0.000 0.982 438 D CA 0.985 55.067 54.000 0.136 0.000 0.828 438 D CB -0.243 40.664 40.800 0.179 0.000 0.967 438 D HN 0.185 nan 8.370 nan 0.000 0.464 439 F N 2.127 122.005 119.950 -0.120 0.000 2.065 439 F HA -0.276 4.252 4.527 0.003 0.000 0.298 439 F C 2.405 178.039 175.800 -0.278 0.000 1.112 439 F CA 1.717 59.576 58.000 -0.236 0.000 1.212 439 F CB -0.503 38.316 39.000 -0.302 0.000 0.975 439 F HN 0.072 nan 8.300 nan 0.000 0.476 440 H N -0.492 118.422 119.070 -0.259 0.000 2.352 440 H HA -0.178 4.379 4.556 0.003 0.000 0.299 440 H C 2.059 177.173 175.328 -0.356 0.000 1.097 440 H CA 1.749 57.598 56.048 -0.331 0.000 1.311 440 H CB -0.904 28.704 29.762 -0.256 0.000 1.377 440 H HN 0.323 nan 8.280 nan 0.000 0.504 441 D N 0.178 120.487 120.400 -0.153 0.000 2.092 441 D HA -0.148 4.494 4.640 0.003 0.000 0.193 441 D C 2.473 178.579 176.300 -0.324 0.000 0.994 441 D CA 1.689 55.575 54.000 -0.189 0.000 0.828 441 D CB -0.203 40.593 40.800 -0.007 0.000 0.963 441 D HN 0.222 nan 8.370 nan 0.000 0.450 442 S N -0.454 114.925 115.700 -0.535 0.000 2.368 442 S HA -0.172 4.300 4.470 0.003 0.000 0.225 442 S C 1.821 176.040 174.600 -0.634 0.000 1.030 442 S CA 1.389 59.016 58.200 -0.954 0.000 0.999 442 S CB -0.363 62.048 63.200 -1.314 0.000 0.844 442 S HN 0.209 nan 8.310 nan 0.000 0.459 443 N N 1.108 119.404 118.700 -0.673 0.000 2.094 443 N HA -0.082 4.660 4.740 0.003 0.000 0.191 443 N C 1.742 176.845 175.510 -0.678 0.000 1.023 443 N CA 1.514 54.118 53.050 -0.742 0.000 0.857 443 N CB -0.900 36.956 38.487 -1.052 0.000 1.013 443 N HN 0.324 nan 8.380 nan 0.000 0.426 444 V N 1.052 120.608 119.914 -0.596 0.000 2.379 444 V HA -0.167 3.955 4.120 0.003 0.000 0.245 444 V C 2.283 178.284 176.094 -0.155 0.000 1.044 444 V CA 1.394 63.481 62.300 -0.354 0.000 1.036 444 V CB -0.399 31.276 31.823 -0.247 0.000 0.664 444 V HN 0.280 nan 8.190 nan 0.000 0.453 445 K N 0.811 121.118 120.400 -0.155 0.000 2.280 445 K HA -0.147 4.175 4.320 0.003 0.000 0.202 445 K C 1.712 178.351 176.600 0.065 0.000 1.047 445 K CA 1.527 57.836 56.287 0.037 0.000 0.942 445 K CB -0.298 32.234 32.500 0.054 0.000 0.739 445 K HN 0.401 nan 8.250 nan 0.000 0.457 446 N N 0.224 118.871 118.700 -0.088 0.000 2.251 446 N HA -0.081 4.660 4.740 0.003 0.000 0.181 446 N C 1.396 176.898 175.510 -0.013 0.000 1.019 446 N CA 0.820 53.831 53.050 -0.064 0.000 0.862 446 N CB -0.326 38.070 38.487 -0.153 0.000 0.992 446 N HN 0.122 nan 8.380 nan 0.000 0.429 447 L N 0.825 122.017 121.223 -0.052 0.000 1.971 447 L HA -0.189 4.153 4.340 0.003 0.000 0.215 447 L C 2.076 179.012 176.870 0.110 0.000 1.072 447 L CA 1.675 56.514 54.840 -0.001 0.000 0.758 447 L CB -1.448 40.567 42.059 -0.074 0.000 0.889 447 L HN 0.191 nan 8.230 nan 0.000 0.433 448 Y N 0.570 120.912 120.300 0.070 0.000 2.139 448 Y HA -0.333 4.219 4.550 0.002 0.000 0.282 448 Y C 2.348 178.360 175.900 0.186 0.000 1.179 448 Y CA 2.312 60.530 58.100 0.197 0.000 1.161 448 Y CB -0.295 38.325 38.460 0.266 0.000 0.970 448 Y HN 0.386 nan 8.280 nan 0.000 0.511 449 D N -0.287 120.219 120.400 0.177 0.000 2.091 449 D HA -0.165 4.477 4.640 0.003 0.000 0.199 449 D C 2.147 178.436 176.300 -0.017 0.000 0.980 449 D CA 1.466 55.507 54.000 0.069 0.000 0.831 449 D CB -0.448 40.410 40.800 0.097 0.000 0.987 449 D HN 0.359 nan 8.370 nan 0.000 0.460 450 K N 1.017 121.419 120.400 0.004 0.000 2.032 450 K HA -0.197 4.125 4.320 0.003 0.000 0.218 450 K C 2.023 178.592 176.600 -0.052 0.000 1.054 450 K CA 1.637 57.920 56.287 -0.008 0.000 0.941 450 K CB -0.309 32.206 32.500 0.025 0.000 0.720 450 K HN -0.080 nan 8.250 nan 0.000 0.449 451 V N 1.323 121.203 119.914 -0.057 0.000 2.255 451 V HA -0.285 3.836 4.120 0.003 0.000 0.247 451 V C 2.673 178.515 176.094 -0.419 0.000 1.051 451 V CA 2.327 64.520 62.300 -0.179 0.000 1.018 451 V CB -0.679 31.080 31.823 -0.107 0.000 0.641 451 V HN 0.453 nan 8.190 nan 0.000 0.445 452 R N -0.570 119.673 120.500 -0.428 0.000 2.103 452 R HA -0.173 4.169 4.340 0.003 0.000 0.242 452 R C 2.222 178.349 176.300 -0.288 0.000 1.142 452 R CA 1.893 57.722 56.100 -0.451 0.000 0.960 452 R CB -0.216 29.953 30.300 -0.219 0.000 0.858 452 R HN 0.427 nan 8.270 nan 0.000 0.439 453 M N -0.022 119.471 119.600 -0.178 0.000 2.557 453 M HA -0.110 4.371 4.480 0.003 0.000 0.259 453 M C 1.843 178.064 176.300 -0.132 0.000 1.086 453 M CA 1.193 56.422 55.300 -0.118 0.000 1.096 453 M CB 0.067 32.626 32.600 -0.068 0.000 1.424 453 M HN 0.281 nan 8.290 nan 0.000 0.488 454 Q N 0.188 119.890 119.800 -0.162 0.000 2.123 454 Q HA -0.001 4.341 4.340 0.003 0.000 0.196 454 Q C 1.986 177.917 176.000 -0.114 0.000 0.958 454 Q CA 0.970 56.708 55.803 -0.108 0.000 0.841 454 Q CB 0.269 28.966 28.738 -0.068 0.000 0.915 454 Q HN 0.511 nan 8.270 nan 0.000 0.455 455 L N -0.464 120.576 121.223 -0.305 0.000 1.995 455 L HA 0.005 4.347 4.340 0.003 0.000 0.206 455 L C 1.061 177.896 176.870 -0.059 0.000 1.098 455 L CA 0.710 55.369 54.840 -0.302 0.000 0.762 455 L CB -0.466 41.202 42.059 -0.651 0.000 0.900 455 L HN 0.200 nan 8.230 nan 0.000 0.441 456 R N -0.938 119.493 120.500 -0.116 0.000 4.078 456 R HA -0.244 4.098 4.340 0.003 0.000 0.231 456 R C 1.253 177.596 176.300 0.070 0.000 0.247 456 R CA 0.917 57.015 56.100 -0.004 0.000 0.845 456 R CB -1.743 28.576 30.300 0.030 0.000 1.012 456 R HN 0.186 nan 8.270 nan 0.000 0.553 457 D N 0.843 121.337 120.400 0.157 0.000 2.160 457 D HA -0.131 4.511 4.640 0.003 0.000 0.189 457 D C 1.328 177.785 176.300 0.262 0.000 1.003 457 D CA 2.099 56.228 54.000 0.214 0.000 0.846 457 D CB -0.615 40.337 40.800 0.253 0.000 0.949 457 D HN 0.325 nan 8.370 nan 0.000 0.446 458 N N -0.151 118.716 118.700 0.278 0.000 2.609 458 N HA -0.040 4.701 4.740 0.003 0.000 0.190 458 N C 0.064 175.616 175.510 0.069 0.000 1.157 458 N CA 0.222 53.462 53.050 0.317 0.000 0.918 458 N CB 0.187 38.967 38.487 0.488 0.000 0.978 458 N HN 0.213 nan 8.380 nan 0.000 0.448 459 V N -3.367 116.438 119.914 -0.182 0.000 2.925 459 V HA 0.417 4.538 4.120 0.003 0.000 0.311 459 V C -0.242 175.507 176.094 -0.575 0.000 1.104 459 V CA -1.514 60.464 62.300 -0.537 0.000 0.954 459 V CB 2.385 33.913 31.823 -0.493 0.000 1.022 459 V HN -0.169 nan 8.190 nan 0.000 0.427 460 K N 2.192 122.100 120.400 -0.820 0.000 2.349 460 K HA 0.278 4.599 4.320 0.003 0.000 0.288 460 K C -0.009 176.499 176.600 -0.154 0.000 1.058 460 K CA -0.145 55.924 56.287 -0.363 0.000 0.953 460 K CB 0.776 33.125 32.500 -0.252 0.000 0.997 460 K HN 0.951 nan 8.250 nan 0.000 0.477 461 E N 5.343 125.514 120.200 -0.047 0.000 2.152 461 E HA 0.031 4.382 4.350 0.003 0.000 0.285 461 E C 0.597 177.132 176.600 -0.108 0.000 1.043 461 E CA -0.181 56.184 56.400 -0.058 0.000 0.839 461 E CB 0.678 30.397 29.700 0.030 0.000 1.069 461 E HN 0.706 nan 8.360 nan 0.000 0.399 462 L N 3.263 124.387 121.223 -0.166 0.000 2.240 462 L HA 0.035 4.377 4.340 0.003 0.000 0.211 462 L C 1.549 178.366 176.870 -0.088 0.000 1.106 462 L CA 1.035 55.815 54.840 -0.099 0.000 0.793 462 L CB -0.135 41.877 42.059 -0.079 0.000 0.927 462 L HN 0.966 nan 8.230 nan 0.000 0.446 463 G N 0.465 109.184 108.800 -0.135 0.000 2.194 463 G HA2 -0.288 3.673 3.960 0.003 0.000 0.236 463 G HA3 -0.288 3.673 3.960 0.003 0.000 0.236 463 G C 0.517 175.369 174.900 -0.080 0.000 0.987 463 G CA 0.448 45.458 45.100 -0.151 0.000 0.635 463 G HN 0.506 nan 8.290 nan 0.000 0.520 464 N N 0.689 119.373 118.700 -0.028 0.000 2.238 464 N HA 0.422 5.164 4.740 0.003 0.000 0.222 464 N C 1.411 176.967 175.510 0.077 0.000 1.133 464 N CA 0.651 53.733 53.050 0.054 0.000 0.854 464 N CB 0.124 38.636 38.487 0.042 0.000 1.041 464 N HN 1.657 nan 8.380 nan 0.000 0.510 465 G N -0.465 108.342 108.800 0.011 0.000 2.132 465 G HA2 -0.233 3.729 3.960 0.003 0.000 0.234 465 G HA3 -0.233 3.729 3.960 0.003 0.000 0.234 465 G C -0.279 174.672 174.900 0.085 0.000 0.989 465 G CA 0.099 45.250 45.100 0.085 0.000 0.676 465 G HN 0.468 nan 8.290 nan 0.000 0.522 466 c N -0.210 118.328 118.600 -0.105 0.000 2.454 466 c HA 0.847 5.419 4.570 0.003 0.000 0.336 466 c C -0.096 173.722 174.090 -0.455 0.000 1.189 466 c CA -0.795 55.466 56.329 -0.113 0.000 1.877 466 c CB 0.694 43.217 42.510 0.020 0.000 2.348 466 c HN 0.325 nan 8.230 nan 0.000 0.508 467 F N 1.185 121.112 119.950 -0.038 0.000 2.477 467 F HA 0.426 4.954 4.527 0.002 0.000 0.335 467 F C 0.180 175.791 175.800 -0.315 0.000 1.130 467 F CA -0.501 57.351 58.000 -0.247 0.000 0.948 467 F CB 0.990 39.725 39.000 -0.440 0.000 1.154 467 F HN 0.503 nan 8.300 nan 0.000 0.439 468 E N 3.187 123.302 120.200 -0.141 0.000 2.194 468 E HA 0.322 4.674 4.350 0.003 0.000 0.284 468 E C -1.204 175.224 176.600 -0.286 0.000 1.035 468 E CA -0.264 56.059 56.400 -0.129 0.000 0.836 468 E CB 0.446 30.097 29.700 -0.082 0.000 1.070 468 E HN 0.348 nan 8.360 nan 0.000 0.401 469 F N 4.134 123.988 119.950 -0.160 0.000 2.467 469 F HA 0.088 4.616 4.527 0.003 0.000 0.362 469 F C 0.731 176.421 175.800 -0.184 0.000 1.090 469 F CA 0.240 58.079 58.000 -0.268 0.000 1.202 469 F CB 0.524 39.314 39.000 -0.350 0.000 1.113 469 F HN 0.686 nan 8.300 nan 0.000 0.541 470 Y N 0.653 120.982 120.300 0.048 0.000 2.561 470 Y HA -0.062 4.489 4.550 0.002 0.000 0.291 470 Y C 0.823 176.729 175.900 0.010 0.000 1.141 470 Y CA -0.302 57.820 58.100 0.036 0.000 1.303 470 Y CB -0.119 38.363 38.460 0.037 0.000 1.015 470 Y HN 0.642 nan 8.280 nan 0.000 0.547 471 H N -2.608 116.539 119.070 0.130 0.000 2.896 471 H HA 0.545 5.102 4.556 0.002 0.000 0.318 471 H C -0.975 174.388 175.328 0.058 0.000 1.409 471 H CA -1.663 54.338 56.048 -0.078 0.000 1.328 471 H CB 0.632 30.130 29.762 -0.439 0.000 1.940 471 H HN -0.387 nan 8.280 nan 0.000 0.665 472 K N 0.010 120.564 120.400 0.256 0.000 2.298 472 K HA 0.325 4.646 4.320 0.003 0.000 0.280 472 K C -1.341 175.268 176.600 0.016 0.000 1.032 472 K CA -0.345 56.011 56.287 0.114 0.000 0.958 472 K CB 0.700 33.304 32.500 0.174 0.000 0.978 472 K HN 0.682 nan 8.250 nan 0.000 0.472 473 c N 7.049 125.496 118.600 -0.255 0.000 2.521 473 c HA 0.336 4.907 4.570 0.003 0.000 0.291 473 c C -0.715 173.217 174.090 -0.264 0.000 1.074 473 c CA -0.865 55.213 56.329 -0.420 0.000 1.495 473 c CB -1.175 40.590 42.510 -1.241 0.000 1.862 473 c HN 0.975 nan 8.230 nan 0.000 0.418 474 D N 2.641 122.958 120.400 -0.138 0.000 2.398 474 D HA 0.053 4.695 4.640 0.003 0.000 0.247 474 D C 0.555 176.769 176.300 -0.144 0.000 1.227 474 D CA -0.157 53.775 54.000 -0.114 0.000 0.980 474 D CB 0.786 41.549 40.800 -0.062 0.000 1.106 474 D HN 0.369 nan 8.370 nan 0.000 0.493 475 D N -0.194 120.126 120.400 -0.135 0.000 2.172 475 D HA -0.180 4.462 4.640 0.003 0.000 0.196 475 D C 1.709 177.935 176.300 -0.122 0.000 0.999 475 D CA 1.242 55.148 54.000 -0.156 0.000 0.856 475 D CB 0.057 40.785 40.800 -0.120 0.000 0.934 475 D HN 0.398 nan 8.370 nan 0.000 0.453 476 E N -0.129 120.022 120.200 -0.082 0.000 2.072 476 E HA -0.133 4.218 4.350 0.003 0.000 0.191 476 E C 2.314 178.888 176.600 -0.044 0.000 0.985 476 E CA 0.462 56.828 56.400 -0.056 0.000 0.801 476 E CB -0.697 28.980 29.700 -0.039 0.000 0.750 476 E HN 0.376 nan 8.360 nan 0.000 0.452 477 c N 0.779 119.351 118.600 -0.046 0.000 2.422 477 c HA -0.087 4.484 4.570 0.003 0.000 0.279 477 c C 2.535 176.621 174.090 -0.007 0.000 1.305 477 c CA 0.512 56.843 56.329 0.003 0.000 1.757 477 c CB -0.765 41.745 42.510 -0.001 0.000 1.962 477 c HN 0.296 nan 8.230 nan 0.000 0.499 478 M N 1.517 121.046 119.600 -0.120 0.000 2.132 478 M HA -0.051 4.431 4.480 0.003 0.000 0.263 478 M C 1.803 178.028 176.300 -0.125 0.000 1.065 478 M CA 1.470 56.679 55.300 -0.153 0.000 1.122 478 M CB -1.477 30.930 32.600 -0.321 0.000 1.365 478 M HN 0.490 nan 8.290 nan 0.000 0.411 479 N N 0.608 119.241 118.700 -0.113 0.000 2.289 479 N HA -0.107 4.634 4.740 0.003 0.000 0.184 479 N C 1.801 177.288 175.510 -0.038 0.000 1.016 479 N CA 1.580 54.578 53.050 -0.087 0.000 0.872 479 N CB -0.537 37.912 38.487 -0.065 0.000 0.973 479 N HN 0.427 nan 8.380 nan 0.000 0.433 480 S N 0.025 115.730 115.700 0.009 0.000 2.419 480 S HA -0.054 4.418 4.470 0.003 0.000 0.233 480 S C 1.897 176.562 174.600 0.108 0.000 1.016 480 S CA 0.858 59.100 58.200 0.069 0.000 0.974 480 S CB -0.262 63.006 63.200 0.113 0.000 0.786 480 S HN 0.052 nan 8.310 nan 0.000 0.492 481 V N 1.504 121.462 119.914 0.075 0.000 2.599 481 V HA 0.050 4.171 4.120 0.003 0.000 0.245 481 V C 2.512 178.570 176.094 -0.059 0.000 1.046 481 V CA 1.522 63.843 62.300 0.034 0.000 1.065 481 V CB -0.511 31.315 31.823 0.006 0.000 0.703 481 V HN 0.461 nan 8.190 nan 0.000 0.464 482 K N 0.324 120.606 120.400 -0.196 0.000 2.103 482 K HA -0.104 4.218 4.320 0.003 0.000 0.204 482 K C 2.046 178.624 176.600 -0.036 0.000 1.052 482 K CA 1.190 57.317 56.287 -0.266 0.000 0.945 482 K CB -0.278 31.976 32.500 -0.411 0.000 0.722 482 K HN 0.301 nan 8.250 nan 0.000 0.443 483 N N 0.443 119.132 118.700 -0.018 0.000 2.094 483 N HA -0.136 4.606 4.740 0.003 0.000 0.191 483 N C 1.155 176.691 175.510 0.043 0.000 1.023 483 N CA 1.800 54.862 53.050 0.019 0.000 0.857 483 N CB -0.165 38.333 38.487 0.018 0.000 1.013 483 N HN 0.441 nan 8.380 nan 0.000 0.426 484 G N -2.103 106.728 108.800 0.052 0.000 2.130 484 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 484 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 484 G C 0.444 175.380 174.900 0.060 0.000 0.999 484 G CA 0.651 45.787 45.100 0.059 0.000 0.686 484 G HN 0.382 nan 8.290 nan 0.000 0.515 485 T N -0.693 113.906 114.554 0.074 0.000 3.040 485 T HA 0.230 4.582 4.350 0.003 0.000 0.266 485 T C 0.595 175.350 174.700 0.092 0.000 1.005 485 T CA -0.214 61.923 62.100 0.062 0.000 0.906 485 T CB 0.355 69.246 68.868 0.037 0.000 1.082 485 T HN 0.483 nan 8.240 nan 0.000 0.531 486 Y N 4.135 124.446 120.300 0.019 0.000 2.804 486 Y HA 0.247 4.798 4.550 0.002 0.000 0.338 486 Y C -0.123 175.819 175.900 0.071 0.000 1.252 486 Y CA 0.074 58.208 58.100 0.056 0.000 1.576 486 Y CB 0.071 38.574 38.460 0.072 0.000 1.223 486 Y HN 0.131 nan 8.280 nan 0.000 0.536 487 D N 5.873 126.063 120.400 -0.350 0.000 2.301 487 D HA 0.096 4.738 4.640 0.003 0.000 0.187 487 D C -1.831 174.363 176.300 -0.178 0.000 1.264 487 D CA -0.496 53.408 54.000 -0.161 0.000 0.849 487 D CB -0.561 40.212 40.800 -0.046 0.000 1.828 487 D HN 0.468 nan 8.370 nan 0.000 0.526 488 Y N 3.408 123.491 120.300 -0.361 0.000 3.501 488 Y HA 0.206 4.758 4.550 0.003 0.000 0.177 488 Y C -2.903 172.870 175.900 -0.212 0.000 0.533 488 Y CA -0.678 57.177 58.100 -0.409 0.000 1.060 488 Y CB 0.094 38.397 38.460 -0.260 0.000 1.117 488 Y HN 0.246 nan 8.280 nan 0.000 0.560 489 P HA 0.511 nan 4.420 nan 0.000 0.266 489 P C -1.412 175.729 177.300 -0.264 0.000 1.567 489 P CA -0.063 62.886 63.100 -0.252 0.000 1.077 489 P CB 0.944 32.565 31.700 -0.132 0.000 1.396 490 K N 3.461 123.645 120.400 -0.361 0.000 2.588 490 K HA 0.229 4.551 4.320 0.003 0.000 0.250 490 K C -0.881 175.607 176.600 -0.186 0.000 0.972 490 K CA -0.711 55.406 56.287 -0.285 0.000 0.821 490 K CB 1.930 34.074 32.500 -0.593 0.000 1.249 490 K HN 0.627 nan 8.250 nan 0.000 0.442 491 Y N 0.121 120.348 120.300 -0.122 0.000 2.642 491 Y HA -0.098 4.454 4.550 0.003 0.000 0.036 491 Y C -0.483 175.419 175.900 0.002 0.000 1.839 491 Y CA 1.335 59.395 58.100 -0.067 0.000 1.317 491 Y CB -1.310 37.097 38.460 -0.087 0.000 1.971 491 Y HN 1.248 nan 8.280 nan 0.000 0.275 492 E N -0.394 119.872 120.200 0.109 0.000 7.649 492 E HA 0.423 4.774 4.350 0.003 0.000 0.450 492 E C -0.350 176.212 176.600 -0.063 0.000 0.513 492 E CA 1.243 57.656 56.400 0.021 0.000 1.039 492 E CB -1.874 27.692 29.700 -0.222 0.000 0.963 492 E HN 2.379 nan 8.360 nan 0.000 0.262 493 E N 0.000 120.128 120.200 -0.120 0.000 2.725 493 E HA 0.000 4.352 4.350 0.003 0.000 0.291 493 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 493 E CB 0.000 29.619 29.700 -0.135 0.000 0.812 493 E HN 0.000 nan 8.360 nan 0.000 0.440