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 1hr9_1_H DATA FIRST_RESID 23 DATA SEQUENCE IPGTRTSKLP NGLTIATEYI PNTSSATVGI FVDAGSRAEN VKNNGTAHFL DATA SEQUENCE QHLAFKGTQN RPQQGIELEI ENIGSHLNAY TSRENTVYYA KSLQEDIPKA DATA SEQUENCE VDILSDILTK SVLDNSAIER ERDVIIRESE EVDKMYDEVV FDHLHEITYK DATA SEQUENCE DQPLGRTILG PIKNIKSITR TDLKDYITKN YKGDRMVLAG AGAVDHEKLV DATA SEQUENCE QYAQKYFGHV PKSESPVPLG SPRGPLPVFC RGERFIKENT LPTTHIAIAL DATA SEQUENCE EGVSWSAPDY FVALATQAIV GNWDRAIGTG TNSPSPLAVA ASQNGSLANS DATA SEQUENCE YMSFSTSYAD SGLWGMYIVT DSNEHNVRLI VNEILKEWKR IKSGKISDAE DATA SEQUENCE VNRAKAQLKA ALLLSLDGST AIVEDIGRQV VTTGKRLSPE EVFEQVDKIT DATA SEQUENCE KDDIIMWANY RLQNKPVSMV ALGNTSTVPN VSYIEEKLNQ 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.130 176.117 0.021 0.000 1.063 23 I CA 0.000 61.304 61.300 0.006 0.000 1.566 23 I CB 0.000 38.000 38.000 0.001 0.000 1.214 24 P HA 0.891 nan 4.420 nan 0.000 0.309 24 P C -0.344 176.972 177.300 0.026 0.000 1.452 24 P CA -0.013 63.114 63.100 0.046 0.000 1.053 24 P CB 2.943 34.682 31.700 0.064 0.000 1.167 25 G N 0.062 108.876 108.800 0.024 0.000 2.816 25 G HA2 0.581 4.541 3.960 0.000 0.000 0.288 25 G HA3 0.581 4.541 3.960 0.000 0.000 0.288 25 G C -1.232 173.668 174.900 0.000 0.000 1.334 25 G CA -0.650 44.453 45.100 0.004 0.000 0.978 25 G HN 0.442 nan 8.290 nan 0.000 0.493 26 T N 2.079 116.624 114.554 -0.016 0.000 2.738 26 T HA 0.366 4.716 4.350 0.000 0.000 0.298 26 T C 0.237 174.897 174.700 -0.067 0.000 0.962 26 T CA -0.477 61.609 62.100 -0.022 0.000 0.972 26 T CB 0.485 69.340 68.868 -0.022 0.000 0.928 26 T HN 0.336 nan 8.240 nan 0.000 0.474 27 R N 2.564 122.990 120.500 -0.124 0.000 2.441 27 R HA 0.536 4.876 4.340 0.000 0.000 0.284 27 R C -0.135 176.020 176.300 -0.241 0.000 1.070 27 R CA -0.445 55.451 56.100 -0.340 0.000 1.047 27 R CB 0.570 30.400 30.300 -0.785 0.000 1.016 27 R HN 0.441 nan 8.270 nan 0.000 0.477 28 T N 0.665 115.113 114.554 -0.177 0.000 2.900 28 T HA 0.463 4.813 4.350 0.000 0.000 0.295 28 T C -0.745 174.020 174.700 0.108 0.000 1.044 28 T CA -0.459 61.661 62.100 0.033 0.000 0.995 28 T CB 1.902 70.773 68.868 0.004 0.000 1.072 28 T HN 0.487 nan 8.240 nan 0.000 0.473 29 S N 1.631 117.440 115.700 0.183 0.000 2.537 29 S HA 0.561 5.031 4.470 0.000 0.000 0.270 29 S C -1.168 173.476 174.600 0.072 0.000 1.142 29 S CA -0.905 57.384 58.200 0.148 0.000 0.870 29 S CB 2.170 65.504 63.200 0.223 0.000 1.112 29 S HN 0.549 nan 8.310 nan 0.000 0.466 30 K N 1.137 121.565 120.400 0.046 0.000 2.259 30 K HA 0.635 4.955 4.320 0.000 0.000 0.249 30 K C -1.403 175.212 176.600 0.025 0.000 0.942 30 K CA -0.761 55.542 56.287 0.026 0.000 0.816 30 K CB 1.209 33.721 32.500 0.020 0.000 1.155 30 K HN 0.312 nan 8.250 nan 0.000 0.428 31 L N 4.069 125.304 121.223 0.021 0.000 2.375 31 L HA 0.361 4.701 4.340 0.000 0.000 0.268 31 L C -1.456 175.429 176.870 0.026 0.000 1.058 31 L CA -1.946 52.910 54.840 0.028 0.000 0.803 31 L CB 0.993 43.076 42.059 0.040 0.000 1.212 31 L HN 0.567 nan 8.230 nan 0.000 0.451 32 P HA -0.166 nan 4.420 nan 0.000 0.218 32 P C 0.290 177.604 177.300 0.024 0.000 1.146 32 P CA 1.295 64.408 63.100 0.022 0.000 0.813 32 P CB -0.016 31.696 31.700 0.021 0.000 0.778 33 N N -1.191 117.528 118.700 0.031 0.000 2.383 33 N HA 0.065 4.805 4.740 0.000 0.000 0.192 33 N C 1.400 176.925 175.510 0.025 0.000 1.141 33 N CA 0.788 53.855 53.050 0.029 0.000 0.851 33 N CB -0.469 38.042 38.487 0.039 0.000 0.976 33 N HN 0.269 nan 8.380 nan 0.000 0.465 34 G N -0.009 108.804 108.800 0.021 0.000 2.259 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 34 G C -0.191 174.714 174.900 0.009 0.000 1.001 34 G CA 0.016 45.125 45.100 0.015 0.000 0.627 34 G HN 0.409 nan 8.290 nan 0.000 0.501 35 L N 3.312 124.541 121.223 0.010 0.000 2.601 35 L HA 0.478 4.818 4.340 0.000 0.000 0.277 35 L C 0.524 177.381 176.870 -0.021 0.000 1.219 35 L CA 1.128 55.959 54.840 -0.015 0.000 0.915 35 L CB 0.356 42.405 42.059 -0.017 0.000 1.160 35 L HN 0.245 nan 8.230 nan 0.000 0.494 36 T N 6.647 121.180 114.554 -0.035 0.000 2.795 36 T HA 0.513 4.863 4.350 0.000 0.000 0.282 36 T C -0.097 174.582 174.700 -0.035 0.000 0.980 36 T CA -0.390 61.696 62.100 -0.024 0.000 1.012 36 T CB 0.965 69.819 68.868 -0.024 0.000 0.936 36 T HN 0.316 nan 8.240 nan 0.000 0.457 37 I N 3.018 123.586 120.570 -0.004 0.000 2.371 37 I HA 0.499 4.669 4.170 0.000 0.000 0.282 37 I C 0.203 176.374 176.117 0.091 0.000 1.031 37 I CA -1.111 60.184 61.300 -0.007 0.000 1.180 37 I CB 0.192 38.152 38.000 -0.067 0.000 1.336 37 I HN 0.681 nan 8.210 nan 0.000 0.467 38 A N 4.739 127.593 122.820 0.057 0.000 2.273 38 A HA 0.754 5.074 4.320 0.000 0.000 0.315 38 A C 0.004 177.646 177.584 0.098 0.000 1.256 38 A CA -0.377 51.709 52.037 0.082 0.000 0.851 38 A CB 1.010 20.001 19.000 -0.015 0.000 1.172 38 A HN 0.591 nan 8.150 nan 0.000 0.508 39 T N 1.297 115.964 114.554 0.188 0.000 2.908 39 T HA 0.567 4.917 4.350 0.000 0.000 0.290 39 T C -1.068 173.706 174.700 0.124 0.000 1.034 39 T CA -0.396 61.818 62.100 0.191 0.000 1.010 39 T CB 1.314 70.410 68.868 0.381 0.000 1.068 39 T HN 0.685 nan 8.240 nan 0.000 0.481 40 E N 2.272 122.537 120.200 0.109 0.000 2.302 40 E HA 0.204 4.554 4.350 0.000 0.000 0.263 40 E C -1.660 175.012 176.600 0.121 0.000 0.897 40 E CA -0.560 55.894 56.400 0.090 0.000 0.809 40 E CB 1.186 30.909 29.700 0.038 0.000 1.270 40 E HN 0.649 nan 8.360 nan 0.000 0.410 41 Y N 5.058 125.378 120.300 0.033 0.000 2.397 41 Y HA 0.238 4.788 4.550 0.000 0.000 0.335 41 Y C -0.577 175.337 175.900 0.023 0.000 1.213 41 Y CA -0.019 58.101 58.100 0.034 0.000 1.391 41 Y CB 0.542 39.023 38.460 0.034 0.000 1.293 41 Y HN 0.370 nan 8.280 nan 0.000 0.557 42 I N 7.973 128.064 120.570 -0.799 0.000 2.411 42 I HA 0.288 4.458 4.170 0.000 0.000 0.284 42 I C -2.508 173.073 176.117 -0.892 0.000 1.012 42 I CA -2.647 58.309 61.300 -0.574 0.000 1.119 42 I CB 1.284 39.106 38.000 -0.297 0.000 1.261 42 I HN 0.535 nan 8.210 nan 0.000 0.448 43 P HA 0.156 nan 4.420 nan 0.000 0.269 43 P C -0.298 176.918 177.300 -0.141 0.000 1.209 43 P CA 0.069 63.038 63.100 -0.219 0.000 0.776 43 P CB 0.258 31.989 31.700 0.051 0.000 0.876 44 N N -0.921 117.753 118.700 -0.043 0.000 2.726 44 N HA -0.106 4.634 4.740 0.000 0.000 0.253 44 N C -0.739 174.740 175.510 -0.050 0.000 1.059 44 N CA 0.536 53.572 53.050 -0.023 0.000 0.701 44 N CB -1.254 37.225 38.487 -0.013 0.000 0.899 44 N HN 0.648 nan 8.380 nan 0.000 0.548 45 T N -4.031 110.488 114.554 -0.058 0.000 2.868 45 T HA 0.632 4.982 4.350 0.000 0.000 0.306 45 T C 0.175 174.867 174.700 -0.013 0.000 1.224 45 T CA -0.691 61.377 62.100 -0.053 0.000 1.012 45 T CB 2.231 71.036 68.868 -0.106 0.000 1.221 45 T HN -0.071 nan 8.240 nan 0.000 0.499 46 S N 0.361 116.061 115.700 0.000 0.000 2.960 46 S HA 0.454 4.924 4.470 0.000 0.000 0.256 46 S C 0.144 174.755 174.600 0.019 0.000 1.017 46 S CA -0.207 58.004 58.200 0.018 0.000 1.144 46 S CB 0.109 63.321 63.200 0.019 0.000 1.109 46 S HN 1.126 nan 8.310 nan 0.000 0.638 47 S N 0.657 116.366 115.700 0.014 0.000 2.685 47 S HA 1.001 5.471 4.470 0.000 0.000 0.282 47 S C -0.659 173.954 174.600 0.022 0.000 1.159 47 S CA -0.531 57.684 58.200 0.024 0.000 0.833 47 S CB 1.942 65.161 63.200 0.031 0.000 1.151 47 S HN 0.562 nan 8.310 nan 0.000 0.485 48 A N 0.060 122.902 122.820 0.038 0.000 2.493 48 A HA 0.863 5.183 4.320 0.000 0.000 0.300 48 A C -1.158 176.468 177.584 0.070 0.000 1.152 48 A CA -0.786 51.276 52.037 0.043 0.000 0.643 48 A CB 1.020 20.046 19.000 0.044 0.000 1.316 48 A HN 0.973 nan 8.150 nan 0.000 0.469 49 T N 0.409 115.011 114.554 0.080 0.000 2.921 49 T HA 0.608 4.958 4.350 0.000 0.000 0.297 49 T C -1.287 173.488 174.700 0.124 0.000 1.013 49 T CA -0.318 61.855 62.100 0.122 0.000 0.990 49 T CB 1.417 70.358 68.868 0.121 0.000 1.023 49 T HN 0.920 nan 8.240 nan 0.000 0.447 50 V N 2.021 122.024 119.914 0.150 0.000 2.588 50 V HA 0.931 5.051 4.120 0.000 0.000 0.304 50 V C 0.315 176.530 176.094 0.202 0.000 1.042 50 V CA -0.619 61.767 62.300 0.143 0.000 0.877 50 V CB 2.008 33.887 31.823 0.093 0.000 0.996 50 V HN 1.076 nan 8.190 nan 0.000 0.425 51 G N 2.959 111.897 108.800 0.229 0.000 2.682 51 G HA2 0.668 4.629 3.960 0.000 0.000 0.300 51 G HA3 0.668 4.629 3.960 0.000 0.000 0.300 51 G C -1.878 173.150 174.900 0.214 0.000 1.391 51 G CA -0.641 44.602 45.100 0.238 0.000 0.990 51 G HN 0.567 nan 8.290 nan 0.000 0.501 52 I N 1.257 121.862 120.570 0.059 0.000 2.312 52 I HA 0.670 4.840 4.170 0.000 0.000 0.290 52 I C -1.427 174.662 176.117 -0.046 0.000 1.008 52 I CA -1.596 59.718 61.300 0.025 0.000 1.226 52 I CB 0.331 38.329 38.000 -0.003 0.000 1.371 52 I HN 0.213 nan 8.210 nan 0.000 0.468 53 F N 6.596 126.513 119.950 -0.056 0.000 2.427 53 F HA 0.590 5.117 4.527 0.000 0.000 0.346 53 F C -0.088 175.683 175.800 -0.048 0.000 1.120 53 F CA -0.734 57.241 58.000 -0.043 0.000 1.033 53 F CB 1.596 40.569 39.000 -0.045 0.000 1.126 53 F HN 0.050 nan 8.300 nan 0.000 0.462 54 V N 1.919 121.892 119.914 0.100 0.000 2.555 54 V HA 0.202 4.322 4.120 0.000 0.000 0.302 54 V C -0.449 175.717 176.094 0.120 0.000 1.038 54 V CA -0.945 61.393 62.300 0.063 0.000 0.887 54 V CB 1.952 33.753 31.823 -0.037 0.000 0.991 54 V HN 0.637 nan 8.190 nan 0.000 0.434 55 D N 3.430 123.894 120.400 0.108 0.000 2.688 55 D HA 0.487 5.127 4.640 0.000 0.000 0.228 55 D C 0.406 176.782 176.300 0.127 0.000 1.116 55 D CA 0.631 54.700 54.000 0.116 0.000 1.023 55 D CB 0.480 41.330 40.800 0.083 0.000 1.100 55 D HN 0.643 nan 8.370 nan 0.000 0.487 56 A N 1.585 124.513 122.820 0.181 0.000 2.185 56 A HA 0.837 5.157 4.320 0.000 0.000 0.208 56 A C 1.297 179.037 177.584 0.262 0.000 2.237 56 A CA 0.374 52.548 52.037 0.228 0.000 1.587 56 A CB -0.421 18.828 19.000 0.416 0.000 1.091 56 A HN 0.920 nan 8.150 nan 0.000 0.449 57 G N -0.992 108.019 108.800 0.352 0.000 2.698 57 G HA2 -0.076 3.884 3.960 0.000 0.000 0.233 57 G HA3 -0.076 3.884 3.960 0.000 0.000 0.233 57 G C 0.823 175.892 174.900 0.281 0.000 1.352 57 G CA 0.907 46.172 45.100 0.275 0.000 0.879 57 G HN 1.881 nan 8.290 nan 0.000 0.567 58 S N -0.523 115.283 115.700 0.176 0.000 2.527 58 S HA -0.019 4.452 4.470 0.000 0.000 0.222 58 S C 1.990 176.655 174.600 0.108 0.000 0.985 58 S CA 1.191 59.477 58.200 0.144 0.000 0.921 58 S CB -0.067 63.181 63.200 0.081 0.000 0.772 58 S HN 1.225 nan 8.310 nan 0.000 0.529 59 R N 1.116 121.661 120.500 0.076 0.000 2.316 59 R HA 0.324 4.664 4.340 0.000 0.000 0.202 59 R C 1.365 177.689 176.300 0.040 0.000 1.029 59 R CA 0.844 56.954 56.100 0.016 0.000 1.018 59 R CB -0.375 29.898 30.300 -0.045 0.000 0.888 59 R HN 0.380 nan 8.270 nan 0.000 0.471 60 A N 0.769 123.646 122.820 0.095 0.000 2.500 60 A HA 0.209 4.529 4.320 0.000 0.000 0.267 60 A C -0.392 177.245 177.584 0.089 0.000 1.290 60 A CA -0.555 51.514 52.037 0.053 0.000 0.928 60 A CB 0.065 19.063 19.000 -0.003 0.000 1.066 60 A HN 0.434 nan 8.150 nan 0.000 0.516 61 E N -0.041 120.243 120.200 0.140 0.000 2.390 61 E HA 0.455 4.805 4.350 0.000 0.000 0.249 61 E C -0.607 176.039 176.600 0.077 0.000 0.981 61 E CA -0.869 55.623 56.400 0.153 0.000 0.860 61 E CB 0.743 30.549 29.700 0.175 0.000 1.278 61 E HN 0.568 nan 8.360 nan 0.000 0.416 62 N N -2.038 116.702 118.700 0.066 0.000 3.201 62 N HA 0.210 4.951 4.740 0.000 0.000 0.344 62 N C 0.347 175.880 175.510 0.038 0.000 1.465 62 N CA -0.706 52.369 53.050 0.041 0.000 0.731 62 N CB 0.181 38.686 38.487 0.031 0.000 1.677 62 N HN 0.153 nan 8.380 nan 0.000 0.631 63 V N -0.261 119.670 119.914 0.029 0.000 2.295 63 V HA -0.141 3.979 4.120 0.000 0.000 0.246 63 V C 1.771 177.880 176.094 0.025 0.000 1.049 63 V CA 1.563 63.879 62.300 0.026 0.000 1.024 63 V CB -0.681 31.155 31.823 0.022 0.000 0.648 63 V HN 0.596 nan 8.190 nan 0.000 0.447 64 K N -0.200 120.214 120.400 0.023 0.000 2.365 64 K HA 0.021 4.341 4.320 0.000 0.000 0.197 64 K C 1.815 178.427 176.600 0.020 0.000 1.042 64 K CA 0.585 56.883 56.287 0.018 0.000 0.987 64 K CB -0.540 31.967 32.500 0.012 0.000 0.779 64 K HN 0.567 nan 8.250 nan 0.000 0.484 65 N N 1.421 120.140 118.700 0.032 0.000 2.207 65 N HA -0.103 4.637 4.740 0.000 0.000 0.182 65 N C 0.394 175.933 175.510 0.049 0.000 1.020 65 N CA -0.048 53.029 53.050 0.045 0.000 0.858 65 N CB 0.077 38.609 38.487 0.074 0.000 0.991 65 N HN 0.204 nan 8.380 nan 0.000 0.427 66 N N -0.243 118.489 118.700 0.053 0.000 1.923 66 N HA -0.200 4.540 4.740 0.000 0.000 0.305 66 N C 0.469 176.011 175.510 0.053 0.000 1.339 66 N CA 0.815 53.897 53.050 0.053 0.000 0.825 66 N CB -0.034 38.477 38.487 0.040 0.000 1.095 66 N HN 0.548 nan 8.380 nan 0.000 0.498 67 G N 1.835 110.672 108.800 0.062 0.000 2.255 67 G HA2 -0.239 3.721 3.960 0.000 0.000 0.196 67 G HA3 -0.239 3.721 3.960 0.000 0.000 0.196 67 G C 0.942 175.896 174.900 0.091 0.000 0.998 67 G CA 0.277 45.432 45.100 0.091 0.000 0.656 67 G HN 0.576 nan 8.290 nan 0.000 0.490 68 T N 1.743 116.299 114.554 0.004 0.000 2.569 68 T HA 0.083 4.433 4.350 0.000 0.000 0.263 68 T C 2.799 177.357 174.700 -0.237 0.000 1.074 68 T CA 3.004 65.037 62.100 -0.112 0.000 1.176 68 T CB -0.751 68.018 68.868 -0.165 0.000 0.863 68 T HN 1.296 nan 8.240 nan 0.000 0.410 69 A N 1.337 123.856 122.820 -0.502 0.000 1.940 69 A HA -0.313 4.007 4.320 0.000 0.000 0.221 69 A C 2.123 179.671 177.584 -0.059 0.000 1.190 69 A CA 2.534 54.261 52.037 -0.517 0.000 0.647 69 A CB -1.233 17.623 19.000 -0.239 0.000 0.821 69 A HN 0.821 nan 8.150 nan 0.000 0.457 70 H N -2.738 116.290 119.070 -0.070 0.000 2.299 70 H HA -0.143 4.413 4.556 0.000 0.000 0.302 70 H C 2.042 177.343 175.328 -0.046 0.000 1.078 70 H CA 1.677 57.698 56.048 -0.045 0.000 1.323 70 H CB -0.276 29.434 29.762 -0.088 0.000 1.381 70 H HN 0.432 nan 8.280 nan 0.000 0.498 71 F N 1.548 121.264 119.950 -0.389 0.000 2.043 71 F HA -0.266 4.261 4.527 0.000 0.000 0.297 71 F C 2.780 178.468 175.800 -0.187 0.000 1.121 71 F CA 1.518 59.276 58.000 -0.403 0.000 1.199 71 F CB -0.932 37.931 39.000 -0.228 0.000 0.968 71 F HN 0.158 nan 8.300 nan 0.000 0.478 72 L N 0.070 121.400 121.223 0.179 0.000 2.010 72 L HA -0.369 3.971 4.340 0.000 0.000 0.219 72 L C 2.689 179.719 176.870 0.266 0.000 1.077 72 L CA 2.200 57.137 54.840 0.162 0.000 0.773 72 L CB -0.741 41.343 42.059 0.042 0.000 0.892 72 L HN 0.328 nan 8.230 nan 0.000 0.436 73 Q N -0.886 119.074 119.800 0.268 0.000 2.173 73 Q HA -0.296 4.044 4.340 0.000 0.000 0.208 73 Q C 2.010 178.243 176.000 0.390 0.000 0.989 73 Q CA 2.148 58.174 55.803 0.372 0.000 0.872 73 Q CB -0.262 28.595 28.738 0.198 0.000 0.909 73 Q HN 0.697 nan 8.270 nan 0.000 0.420 74 H N -0.934 118.149 119.070 0.022 0.000 2.363 74 H HA -0.101 4.455 4.556 0.000 0.000 0.301 74 H C 2.027 177.431 175.328 0.126 0.000 1.074 74 H CA 0.849 56.871 56.048 -0.043 0.000 1.354 74 H CB 0.423 30.023 29.762 -0.271 0.000 1.397 74 H HN 0.194 nan 8.280 nan 0.000 0.516 75 L N 0.663 122.070 121.223 0.306 0.000 2.141 75 L HA -0.052 4.288 4.340 0.000 0.000 0.209 75 L C 2.676 179.696 176.870 0.249 0.000 1.094 75 L CA 1.236 56.233 54.840 0.261 0.000 0.763 75 L CB -0.939 41.272 42.059 0.252 0.000 0.908 75 L HN 0.189 nan 8.230 nan 0.000 0.437 76 A N -1.538 121.465 122.820 0.306 0.000 2.139 76 A HA -0.205 4.115 4.320 0.000 0.000 0.221 76 A C 1.805 179.439 177.584 0.083 0.000 1.159 76 A CA 1.401 53.550 52.037 0.187 0.000 0.662 76 A CB -0.861 18.275 19.000 0.226 0.000 0.796 76 A HN 0.377 nan 8.150 nan 0.000 0.463 77 F N -0.770 119.231 119.950 0.085 0.000 2.765 77 F HA 0.171 4.698 4.527 0.000 0.000 0.302 77 F C 1.533 177.342 175.800 0.016 0.000 1.111 77 F CA 0.405 58.427 58.000 0.036 0.000 1.359 77 F CB 0.556 39.559 39.000 0.005 0.000 1.097 77 F HN -0.005 nan 8.300 nan 0.000 0.577 78 K N 0.251 120.751 120.400 0.168 0.000 2.374 78 K HA 0.429 4.749 4.320 0.000 0.000 0.196 78 K C 0.725 177.358 176.600 0.055 0.000 1.023 78 K CA 0.506 56.855 56.287 0.104 0.000 1.103 78 K CB 0.174 32.737 32.500 0.105 0.000 0.848 78 K HN 0.215 nan 8.250 nan 0.000 0.528 79 G N 0.906 109.723 108.800 0.028 0.000 2.326 79 G HA2 0.005 3.965 3.960 0.000 0.000 0.478 79 G HA3 0.005 3.965 3.960 0.000 0.000 0.478 79 G C -0.673 174.220 174.900 -0.013 0.000 1.551 79 G CA -0.509 44.591 45.100 0.001 0.000 0.946 79 G HN 0.067 nan 8.290 nan 0.000 0.671 80 T N -1.663 112.874 114.554 -0.028 0.000 2.864 80 T HA 0.606 4.956 4.350 0.000 0.000 0.289 80 T C 0.973 175.657 174.700 -0.027 0.000 1.082 80 T CA -0.337 61.743 62.100 -0.034 0.000 1.009 80 T CB 1.953 70.785 68.868 -0.060 0.000 1.234 80 T HN 0.556 nan 8.240 nan 0.000 0.526 81 Q N 0.177 119.961 119.800 -0.025 0.000 2.561 81 Q HA 0.013 4.353 4.340 0.000 0.000 0.217 81 Q C 1.103 177.086 176.000 -0.027 0.000 0.980 81 Q CA 0.985 56.775 55.803 -0.022 0.000 0.927 81 Q CB -0.118 28.608 28.738 -0.019 0.000 0.980 81 Q HN 0.511 nan 8.270 nan 0.000 0.525 82 N N -0.777 117.902 118.700 -0.035 0.000 2.272 82 N HA 0.118 4.858 4.740 0.000 0.000 0.228 82 N C -0.333 175.156 175.510 -0.035 0.000 1.206 82 N CA 0.174 53.203 53.050 -0.035 0.000 0.855 82 N CB 1.009 39.470 38.487 -0.042 0.000 1.248 82 N HN 0.009 nan 8.380 nan 0.000 0.476 83 R N 1.648 122.124 120.500 -0.041 0.000 2.532 83 R HA 0.423 4.763 4.340 0.000 0.000 0.297 83 R C -2.691 173.590 176.300 -0.032 0.000 0.984 83 R CA -1.451 54.625 56.100 -0.040 0.000 0.884 83 R CB 2.586 32.852 30.300 -0.056 0.000 1.182 83 R HN -0.014 nan 8.270 nan 0.000 0.442 84 P HA -0.023 nan 4.420 nan 0.000 0.274 84 P C -0.025 177.270 177.300 -0.008 0.000 1.237 84 P CA -0.267 62.827 63.100 -0.011 0.000 0.793 84 P CB 1.150 32.845 31.700 -0.007 0.000 0.977 85 Q N 1.264 121.067 119.800 0.005 0.000 1.978 85 Q HA -0.287 4.054 4.340 0.000 0.000 0.211 85 Q C 1.897 177.905 176.000 0.015 0.000 1.013 85 Q CA 2.014 57.828 55.803 0.019 0.000 0.869 85 Q CB -0.431 28.329 28.738 0.036 0.000 0.953 85 Q HN 0.460 nan 8.270 nan 0.000 0.415 86 Q N -0.599 119.208 119.800 0.011 0.000 2.508 86 Q HA -0.112 4.228 4.340 0.000 0.000 0.214 86 Q C 1.601 177.599 176.000 -0.003 0.000 0.979 86 Q CA 1.169 56.976 55.803 0.007 0.000 0.911 86 Q CB -0.121 28.620 28.738 0.005 0.000 0.969 86 Q HN 0.572 nan 8.270 nan 0.000 0.504 87 G N 0.498 109.292 108.800 -0.010 0.000 2.430 87 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 87 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 87 G C 1.432 176.315 174.900 -0.029 0.000 1.146 87 G CA 0.226 45.314 45.100 -0.020 0.000 0.793 87 G HN 0.322 nan 8.290 nan 0.000 0.537 88 I N 0.797 121.348 120.570 -0.033 0.000 2.163 88 I HA -0.131 4.039 4.170 0.000 0.000 0.240 88 I C 2.709 178.806 176.117 -0.032 0.000 1.081 88 I CA 1.235 62.505 61.300 -0.050 0.000 1.353 88 I CB -0.413 37.544 38.000 -0.072 0.000 1.054 88 I HN 0.225 nan 8.210 nan 0.000 0.407 89 E N 1.003 121.201 120.200 -0.004 0.000 2.035 89 E HA -0.274 4.077 4.350 0.000 0.000 0.204 89 E C 2.267 178.859 176.600 -0.014 0.000 1.025 89 E CA 1.344 57.748 56.400 0.007 0.000 0.835 89 E CB -0.386 29.326 29.700 0.020 0.000 0.764 89 E HN 0.334 nan 8.360 nan 0.000 0.457 90 L N 1.358 122.572 121.223 -0.015 0.000 2.127 90 L HA -0.198 4.142 4.340 0.000 0.000 0.211 90 L C 2.239 179.089 176.870 -0.033 0.000 1.089 90 L CA 1.725 56.553 54.840 -0.022 0.000 0.757 90 L CB -0.600 41.449 42.059 -0.017 0.000 0.899 90 L HN 0.247 nan 8.230 nan 0.000 0.434 91 E N -0.465 119.712 120.200 -0.038 0.000 2.047 91 E HA -0.212 4.138 4.350 0.000 0.000 0.191 91 E C 2.265 178.829 176.600 -0.059 0.000 0.987 91 E CA 0.881 57.252 56.400 -0.048 0.000 0.799 91 E CB 0.178 29.846 29.700 -0.054 0.000 0.752 91 E HN 0.329 nan 8.360 nan 0.000 0.449 92 I N 1.532 122.064 120.570 -0.064 0.000 2.127 92 I HA -0.254 3.916 4.170 0.000 0.000 0.241 92 I C 2.204 178.261 176.117 -0.099 0.000 1.075 92 I CA 1.528 62.778 61.300 -0.082 0.000 1.334 92 I CB -1.059 36.898 38.000 -0.071 0.000 1.040 92 I HN 0.234 nan 8.210 nan 0.000 0.405 93 E N 0.523 120.675 120.200 -0.079 0.000 2.265 93 E HA -0.194 4.156 4.350 0.000 0.000 0.196 93 E C 1.691 178.250 176.600 -0.069 0.000 0.996 93 E CA 0.594 56.944 56.400 -0.082 0.000 0.832 93 E CB -0.028 29.643 29.700 -0.048 0.000 0.756 93 E HN 0.491 nan 8.360 nan 0.000 0.491 94 N N 0.695 119.361 118.700 -0.056 0.000 2.354 94 N HA -0.075 4.665 4.740 0.000 0.000 0.179 94 N C 1.847 177.327 175.510 -0.049 0.000 1.021 94 N CA 0.783 53.806 53.050 -0.045 0.000 0.887 94 N CB 0.068 38.534 38.487 -0.036 0.000 0.974 94 N HN 0.363 nan 8.380 nan 0.000 0.437 95 I N -3.380 117.152 120.570 -0.063 0.000 3.883 95 I HA 0.369 4.539 4.170 0.000 0.000 0.326 95 I C 0.657 176.728 176.117 -0.077 0.000 1.283 95 I CA -0.104 61.159 61.300 -0.061 0.000 1.161 95 I CB -0.292 37.672 38.000 -0.061 0.000 1.012 95 I HN -0.114 nan 8.210 nan 0.000 0.421 96 G N 1.994 110.728 108.800 -0.109 0.000 2.353 96 G HA2 -0.213 3.747 3.960 0.000 0.000 0.294 96 G HA3 -0.213 3.747 3.960 0.000 0.000 0.294 96 G C -0.095 174.660 174.900 -0.241 0.000 1.077 96 G CA 0.407 45.412 45.100 -0.159 0.000 1.098 96 G HN 0.477 nan 8.290 nan 0.000 0.511 97 S N -0.193 115.324 115.700 -0.305 0.000 2.798 97 S HA 0.910 5.380 4.470 0.000 0.000 0.312 97 S C -0.355 173.921 174.600 -0.540 0.000 1.122 97 S CA -0.872 57.159 58.200 -0.282 0.000 0.949 97 S CB 1.465 64.591 63.200 -0.124 0.000 1.235 97 S HN 0.490 nan 8.310 nan 0.000 0.552 98 H N -0.051 119.022 119.070 0.004 0.000 2.865 98 H HA 0.508 5.064 4.556 0.000 0.000 0.362 98 H C -1.613 173.694 175.328 -0.035 0.000 1.114 98 H CA -0.564 55.484 56.048 -0.001 0.000 1.208 98 H CB 1.568 31.341 29.762 0.018 0.000 1.727 98 H HN 0.194 nan 8.280 nan 0.000 0.534 99 L N 2.922 124.197 121.223 0.087 0.000 2.341 99 L HA 0.413 4.753 4.340 0.000 0.000 0.278 99 L C -0.242 176.628 176.870 0.001 0.000 1.005 99 L CA -0.223 54.629 54.840 0.021 0.000 0.818 99 L CB 1.142 43.256 42.059 0.092 0.000 1.259 99 L HN 0.597 nan 8.230 nan 0.000 0.418 100 N N 1.974 120.500 118.700 -0.290 0.000 2.825 100 N HA 0.894 5.634 4.740 0.000 0.000 0.253 100 N C -1.818 173.483 175.510 -0.349 0.000 1.426 100 N CA -0.438 52.419 53.050 -0.321 0.000 0.851 100 N CB 2.668 40.894 38.487 -0.435 0.000 1.470 100 N HN 0.624 nan 8.380 nan 0.000 0.517 101 A N 0.536 123.271 122.820 -0.142 0.000 2.605 101 A HA 0.644 4.964 4.320 0.000 0.000 0.294 101 A C -2.123 175.435 177.584 -0.044 0.000 1.062 101 A CA -0.585 51.327 52.037 -0.209 0.000 0.682 101 A CB 1.008 19.699 19.000 -0.515 0.000 1.278 101 A HN 0.655 nan 8.150 nan 0.000 0.410 102 Y N -1.785 118.437 120.300 -0.131 0.000 2.655 102 Y HA 0.899 5.449 4.550 0.000 0.000 0.336 102 Y C -0.577 175.295 175.900 -0.045 0.000 1.154 102 Y CA -1.024 57.045 58.100 -0.052 0.000 1.055 102 Y CB 1.202 39.662 38.460 0.001 0.000 1.295 102 Y HN 0.550 nan 8.280 nan 0.000 0.465 103 T N 2.204 116.910 114.554 0.252 0.000 2.879 103 T HA 0.595 4.945 4.350 0.000 0.000 0.290 103 T C -0.813 174.026 174.700 0.232 0.000 0.993 103 T CA -0.696 61.513 62.100 0.180 0.000 0.975 103 T CB 1.132 70.085 68.868 0.142 0.000 0.981 103 T HN 0.942 nan 8.240 nan 0.000 0.439 104 S N 2.745 118.603 115.700 0.262 0.000 2.726 104 S HA 0.535 5.005 4.470 0.000 0.000 0.308 104 S C 1.120 175.832 174.600 0.186 0.000 1.115 104 S CA -1.100 57.238 58.200 0.231 0.000 0.965 104 S CB 1.641 65.032 63.200 0.318 0.000 1.145 104 S HN 0.628 nan 8.310 nan 0.000 0.532 105 R N 0.443 121.046 120.500 0.172 0.000 2.096 105 R HA -0.049 4.291 4.340 0.000 0.000 0.235 105 R C 1.785 178.169 176.300 0.138 0.000 1.127 105 R CA 1.813 57.981 56.100 0.115 0.000 0.968 105 R CB -0.267 30.063 30.300 0.050 0.000 0.861 105 R HN 0.745 nan 8.270 nan 0.000 0.440 106 E N -0.339 120.000 120.200 0.232 0.000 2.276 106 E HA 0.015 4.365 4.350 0.000 0.000 0.193 106 E C -0.329 176.406 176.600 0.224 0.000 0.983 106 E CA 0.362 56.905 56.400 0.237 0.000 0.861 106 E CB 0.344 30.260 29.700 0.360 0.000 0.817 106 E HN 0.366 nan 8.360 nan 0.000 0.485 107 N N -1.227 117.615 118.700 0.236 0.000 2.853 107 N HA 0.285 5.025 4.740 0.000 0.000 0.258 107 N C -1.411 174.187 175.510 0.147 0.000 1.444 107 N CA -0.673 52.496 53.050 0.199 0.000 0.837 107 N CB 1.865 40.474 38.487 0.204 0.000 1.489 107 N HN -0.275 nan 8.380 nan 0.000 0.529 108 T N 0.337 114.949 114.554 0.096 0.000 2.824 108 T HA 0.676 5.026 4.350 0.000 0.000 0.282 108 T C -1.056 173.541 174.700 -0.173 0.000 0.993 108 T CA -0.537 61.573 62.100 0.017 0.000 0.967 108 T CB 1.175 70.183 68.868 0.232 0.000 0.960 108 T HN 0.243 nan 8.240 nan 0.000 0.441 109 V N 3.623 123.224 119.914 -0.522 0.000 2.638 109 V HA 0.542 4.662 4.120 0.000 0.000 0.306 109 V C -1.562 174.191 176.094 -0.570 0.000 1.052 109 V CA -0.984 60.895 62.300 -0.702 0.000 0.885 109 V CB 1.517 32.541 31.823 -1.332 0.000 0.999 109 V HN 0.836 nan 8.190 nan 0.000 0.424 110 Y N 4.800 124.939 120.300 -0.268 0.000 2.391 110 Y HA 0.790 5.340 4.550 0.000 0.000 0.341 110 Y C -0.324 175.555 175.900 -0.035 0.000 0.965 110 Y CA -0.896 57.138 58.100 -0.109 0.000 1.067 110 Y CB 2.008 40.420 38.460 -0.080 0.000 1.199 110 Y HN 0.758 nan 8.280 nan 0.000 0.450 111 Y N 0.011 120.326 120.300 0.025 0.000 2.638 111 Y HA 0.974 5.524 4.550 0.000 0.000 0.335 111 Y C -1.545 174.400 175.900 0.075 0.000 1.155 111 Y CA -1.927 56.189 58.100 0.027 0.000 1.046 111 Y CB 1.103 39.560 38.460 -0.005 0.000 1.303 111 Y HN 0.692 nan 8.280 nan 0.000 0.460 112 A N 1.756 124.699 122.820 0.206 0.000 2.539 112 A HA 0.822 5.142 4.320 0.000 0.000 0.296 112 A C -1.659 176.047 177.584 0.204 0.000 1.073 112 A CA -1.270 50.837 52.037 0.118 0.000 0.700 112 A CB 1.898 20.921 19.000 0.039 0.000 1.296 112 A HN 0.695 nan 8.150 nan 0.000 0.405 113 K N 0.813 121.326 120.400 0.189 0.000 2.270 113 K HA 0.767 5.087 4.320 0.000 0.000 0.255 113 K C -0.797 175.874 176.600 0.119 0.000 0.936 113 K CA -0.347 56.052 56.287 0.187 0.000 0.809 113 K CB 2.051 34.702 32.500 0.251 0.000 1.131 113 K HN 0.990 nan 8.250 nan 0.000 0.427 114 S N 1.093 116.839 115.700 0.077 0.000 2.615 114 S HA 0.397 4.867 4.470 0.000 0.000 0.268 114 S C -1.019 173.594 174.600 0.022 0.000 1.146 114 S CA -1.108 57.107 58.200 0.026 0.000 0.818 114 S CB 0.320 63.512 63.200 -0.012 0.000 1.111 114 S HN 0.287 nan 8.310 nan 0.000 0.465 115 L N 2.499 123.725 121.223 0.005 0.000 2.482 115 L HA 0.239 4.579 4.340 0.000 0.000 0.273 115 L C 2.453 179.326 176.870 0.004 0.000 1.228 115 L CA 0.024 54.869 54.840 0.008 0.000 0.827 115 L CB 0.033 42.093 42.059 0.002 0.000 1.099 115 L HN 0.974 nan 8.230 nan 0.000 0.494 116 Q N 0.507 120.316 119.800 0.014 0.000 2.096 116 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 116 Q C 1.225 177.226 176.000 0.002 0.000 0.982 116 Q CA 2.006 57.820 55.803 0.018 0.000 0.850 116 Q CB -0.357 28.405 28.738 0.040 0.000 0.901 116 Q HN 0.744 nan 8.270 nan 0.000 0.422 117 E N 1.777 121.977 120.200 0.001 0.000 2.130 117 E HA -0.181 4.169 4.350 0.000 0.000 0.196 117 E C 1.060 177.638 176.600 -0.037 0.000 0.998 117 E CA 1.593 57.989 56.400 -0.007 0.000 0.806 117 E CB -0.118 29.580 29.700 -0.003 0.000 0.738 117 E HN 0.522 nan 8.360 nan 0.000 0.459 118 D N 0.016 120.388 120.400 -0.046 0.000 2.319 118 D HA 0.011 4.651 4.640 0.000 0.000 0.230 118 D C 1.289 177.523 176.300 -0.110 0.000 1.094 118 D CA 0.032 53.986 54.000 -0.076 0.000 0.856 118 D CB 0.146 40.907 40.800 -0.065 0.000 0.915 118 D HN 0.122 nan 8.370 nan 0.000 0.517 119 I N 2.201 122.705 120.570 -0.110 0.000 2.151 119 I HA -0.190 3.980 4.170 0.000 0.000 0.243 119 I C -0.288 175.674 176.117 -0.259 0.000 1.080 119 I CA 1.425 62.646 61.300 -0.133 0.000 1.339 119 I CB -2.414 35.530 38.000 -0.093 0.000 1.039 119 I HN 0.071 nan 8.210 nan 0.000 0.409 120 P HA -0.201 nan 4.420 nan 0.000 0.214 120 P C 1.620 178.650 177.300 -0.449 0.000 1.162 120 P CA 1.632 64.305 63.100 -0.710 0.000 0.874 120 P CB -0.118 30.870 31.700 -1.187 0.000 0.784 121 K N 0.811 121.027 120.400 -0.306 0.000 2.228 121 K HA -0.157 4.163 4.320 0.000 0.000 0.205 121 K C 1.969 178.426 176.600 -0.238 0.000 1.045 121 K CA 1.829 57.974 56.287 -0.237 0.000 0.931 121 K CB -1.089 31.323 32.500 -0.147 0.000 0.727 121 K HN 0.073 nan 8.250 nan 0.000 0.458 122 A N -0.266 122.429 122.820 -0.209 0.000 1.903 122 A HA 0.029 4.349 4.320 0.000 0.000 0.213 122 A C 2.246 179.737 177.584 -0.154 0.000 1.185 122 A CA 1.147 53.095 52.037 -0.148 0.000 0.628 122 A CB -0.450 18.500 19.000 -0.084 0.000 0.830 122 A HN 0.107 nan 8.150 nan 0.000 0.446 123 V N 1.014 120.818 119.914 -0.183 0.000 2.407 123 V HA -0.247 3.873 4.120 0.000 0.000 0.248 123 V C 2.346 178.269 176.094 -0.285 0.000 1.055 123 V CA 2.431 64.678 62.300 -0.089 0.000 1.049 123 V CB -0.766 31.039 31.823 -0.030 0.000 0.662 123 V HN 0.718 nan 8.190 nan 0.000 0.455 124 D N 0.654 120.658 120.400 -0.660 0.000 2.088 124 D HA -0.183 4.457 4.640 0.000 0.000 0.191 124 D C 1.953 178.003 176.300 -0.417 0.000 0.992 124 D CA 1.874 55.316 54.000 -0.931 0.000 0.831 124 D CB -0.281 40.004 40.800 -0.859 0.000 0.973 124 D HN 0.393 nan 8.370 nan 0.000 0.447 125 I N 0.129 120.525 120.570 -0.290 0.000 2.335 125 I HA -0.233 3.937 4.170 0.000 0.000 0.251 125 I C 2.525 178.526 176.117 -0.194 0.000 1.129 125 I CA 0.464 61.639 61.300 -0.209 0.000 1.402 125 I CB -0.239 37.657 38.000 -0.174 0.000 1.069 125 I HN 0.159 nan 8.210 nan 0.000 0.424 126 L N 0.459 121.597 121.223 -0.142 0.000 1.994 126 L HA -0.226 4.114 4.340 0.000 0.000 0.208 126 L C 2.936 179.739 176.870 -0.111 0.000 1.071 126 L CA 1.968 56.770 54.840 -0.063 0.000 0.745 126 L CB -0.577 41.544 42.059 0.103 0.000 0.892 126 L HN 0.382 nan 8.230 nan 0.000 0.431 127 S N -0.857 114.704 115.700 -0.232 0.000 2.359 127 S HA -0.283 4.187 4.470 0.000 0.000 0.224 127 S C 1.656 176.065 174.600 -0.319 0.000 1.035 127 S CA 1.603 59.436 58.200 -0.612 0.000 1.018 127 S CB -0.626 61.872 63.200 -1.171 0.000 0.876 127 S HN 0.433 nan 8.310 nan 0.000 0.448 128 D N 1.616 121.864 120.400 -0.253 0.000 2.106 128 D HA -0.100 4.540 4.640 0.000 0.000 0.191 128 D C 1.779 177.980 176.300 -0.164 0.000 0.997 128 D CA 1.864 55.759 54.000 -0.176 0.000 0.834 128 D CB -0.417 40.288 40.800 -0.158 0.000 0.956 128 D HN 0.543 nan 8.370 nan 0.000 0.448 129 I N -0.195 120.245 120.570 -0.216 0.000 2.394 129 I HA -0.166 4.004 4.170 0.000 0.000 0.251 129 I C 2.229 178.177 176.117 -0.282 0.000 1.136 129 I CA 0.323 61.472 61.300 -0.252 0.000 1.425 129 I CB -0.159 37.626 38.000 -0.357 0.000 1.079 129 I HN 0.168 nan 8.210 nan 0.000 0.425 130 L N 0.493 121.514 121.223 -0.337 0.000 2.072 130 L HA -0.148 4.192 4.340 0.000 0.000 0.205 130 L C 2.437 179.300 176.870 -0.011 0.000 1.079 130 L CA 2.380 57.016 54.840 -0.339 0.000 0.752 130 L CB -0.597 41.263 42.059 -0.331 0.000 0.906 130 L HN 0.398 nan 8.230 nan 0.000 0.436 131 T N -3.693 110.865 114.554 0.006 0.000 3.146 131 T HA 0.019 4.369 4.350 0.000 0.000 0.235 131 T C 1.294 176.034 174.700 0.066 0.000 0.985 131 T CA -0.021 62.142 62.100 0.105 0.000 1.265 131 T CB -0.524 68.431 68.868 0.146 0.000 0.946 131 T HN 0.146 nan 8.240 nan 0.000 0.418 132 K N 3.529 123.951 120.400 0.037 0.000 3.319 132 K HA 0.187 4.507 4.320 0.000 0.000 0.296 132 K C 0.059 176.653 176.600 -0.011 0.000 0.916 132 K CA -0.210 56.084 56.287 0.012 0.000 1.103 132 K CB -0.496 31.995 32.500 -0.014 0.000 1.142 132 K HN 0.542 nan 8.250 nan 0.000 0.416 133 S N -1.120 114.579 115.700 -0.002 0.000 2.513 133 S HA 0.113 4.583 4.470 0.000 0.000 0.276 133 S C 1.462 176.067 174.600 0.008 0.000 1.254 133 S CA -1.010 57.189 58.200 -0.003 0.000 1.053 133 S CB 1.751 64.958 63.200 0.012 0.000 0.958 133 S HN -0.009 nan 8.310 nan 0.000 0.491 134 V N 3.346 123.265 119.914 0.007 0.000 2.282 134 V HA -0.174 3.946 4.120 0.000 0.000 0.249 134 V C 1.340 177.443 176.094 0.015 0.000 1.057 134 V CA 1.624 63.929 62.300 0.010 0.000 1.032 134 V CB -1.365 30.465 31.823 0.011 0.000 0.645 134 V HN 0.961 nan 8.190 nan 0.000 0.447 135 L N 0.562 121.802 121.223 0.029 0.000 3.601 135 L HA -0.201 4.139 4.340 0.000 0.000 0.469 135 L C 0.165 177.047 176.870 0.021 0.000 1.294 135 L CA 0.103 54.962 54.840 0.031 0.000 0.829 135 L CB -1.828 40.238 42.059 0.011 0.000 1.628 135 L HN 0.488 nan 8.230 nan 0.000 0.868 136 D N 0.328 120.746 120.400 0.029 0.000 2.455 136 D HA 0.048 4.688 4.640 0.000 0.000 0.241 136 D C 1.248 177.562 176.300 0.024 0.000 1.138 136 D CA 0.396 54.410 54.000 0.022 0.000 0.877 136 D CB 0.718 41.534 40.800 0.026 0.000 1.187 136 D HN 0.259 nan 8.370 nan 0.000 0.451 137 N N 1.341 120.047 118.700 0.011 0.000 2.289 137 N HA -0.156 4.584 4.740 0.000 0.000 0.184 137 N C 1.558 177.081 175.510 0.021 0.000 1.016 137 N CA 0.939 53.993 53.050 0.006 0.000 0.872 137 N CB -0.012 38.473 38.487 -0.004 0.000 0.973 137 N HN 0.374 nan 8.380 nan 0.000 0.433 138 S N 0.209 115.924 115.700 0.025 0.000 2.356 138 S HA -0.046 4.424 4.470 0.000 0.000 0.223 138 S C 1.985 176.614 174.600 0.048 0.000 1.032 138 S CA 1.161 59.380 58.200 0.030 0.000 1.005 138 S CB -0.378 62.836 63.200 0.024 0.000 0.867 138 S HN 0.368 nan 8.310 nan 0.000 0.449 139 A N 2.045 124.899 122.820 0.056 0.000 1.845 139 A HA 0.039 4.359 4.320 0.000 0.000 0.215 139 A C 2.065 179.726 177.584 0.129 0.000 1.195 139 A CA 1.588 53.674 52.037 0.081 0.000 0.616 139 A CB -1.081 17.970 19.000 0.084 0.000 0.832 139 A HN 0.637 nan 8.150 nan 0.000 0.443 140 I N -0.214 120.434 120.570 0.130 0.000 2.874 140 I HA -0.242 3.928 4.170 0.000 0.000 0.271 140 I C 1.945 178.178 176.117 0.194 0.000 1.263 140 I CA 1.072 62.477 61.300 0.174 0.000 1.443 140 I CB -0.355 37.645 38.000 0.000 0.000 1.100 140 I HN 0.366 nan 8.210 nan 0.000 0.480 141 E N 0.353 120.632 120.200 0.131 0.000 2.256 141 E HA 0.046 4.396 4.350 0.000 0.000 0.198 141 E C 2.158 178.820 176.600 0.104 0.000 0.908 141 E CA 0.339 56.804 56.400 0.109 0.000 0.915 141 E CB -0.045 29.690 29.700 0.059 0.000 0.890 141 E HN 0.388 nan 8.360 nan 0.000 0.484 142 R N 0.979 121.528 120.500 0.082 0.000 2.120 142 R HA -0.114 4.226 4.340 0.000 0.000 0.234 142 R C 2.091 178.419 176.300 0.046 0.000 1.123 142 R CA 1.113 57.245 56.100 0.054 0.000 0.975 142 R CB 0.020 30.344 30.300 0.040 0.000 0.866 142 R HN -0.008 nan 8.270 nan 0.000 0.446 143 E N 0.882 121.126 120.200 0.073 0.000 2.077 143 E HA -0.140 4.210 4.350 0.000 0.000 0.193 143 E C 1.674 178.204 176.600 -0.117 0.000 0.989 143 E CA 1.317 57.702 56.400 -0.025 0.000 0.800 143 E CB 0.049 29.734 29.700 -0.024 0.000 0.746 143 E HN 0.165 nan 8.360 nan 0.000 0.452 144 R N 0.481 121.022 120.500 0.068 0.000 2.204 144 R HA -0.195 4.145 4.340 0.000 0.000 0.253 144 R C 1.969 178.265 176.300 -0.007 0.000 1.172 144 R CA 1.513 57.662 56.100 0.082 0.000 0.994 144 R CB -0.330 30.083 30.300 0.188 0.000 0.874 144 R HN 0.311 nan 8.270 nan 0.000 0.462 145 D N 0.043 120.439 120.400 -0.007 0.000 2.162 145 D HA -0.058 4.582 4.640 0.000 0.000 0.205 145 D C 1.838 178.118 176.300 -0.032 0.000 0.964 145 D CA 0.730 54.724 54.000 -0.011 0.000 0.847 145 D CB 0.319 41.120 40.800 0.002 0.000 0.988 145 D HN 0.003 nan 8.370 nan 0.000 0.480 146 V N 1.950 121.836 119.914 -0.047 0.000 2.287 146 V HA -0.234 3.886 4.120 0.000 0.000 0.248 146 V C 2.559 178.625 176.094 -0.047 0.000 1.053 146 V CA 0.979 63.258 62.300 -0.035 0.000 1.027 146 V CB -0.383 31.428 31.823 -0.021 0.000 0.646 146 V HN 0.290 nan 8.190 nan 0.000 0.447 147 I N -0.279 120.201 120.570 -0.150 0.000 2.454 147 I HA -0.176 3.995 4.170 0.000 0.000 0.254 147 I C 2.311 178.386 176.117 -0.069 0.000 1.156 147 I CA 1.456 62.645 61.300 -0.184 0.000 1.433 147 I CB -1.056 36.706 38.000 -0.398 0.000 1.082 147 I HN 0.254 nan 8.210 nan 0.000 0.432 148 I N 0.495 121.036 120.570 -0.048 0.000 2.277 148 I HA -0.173 3.997 4.170 0.000 0.000 0.243 148 I C 2.669 178.777 176.117 -0.014 0.000 1.094 148 I CA 0.977 62.266 61.300 -0.018 0.000 1.393 148 I CB -1.161 36.835 38.000 -0.006 0.000 1.078 148 I HN 0.147 nan 8.210 nan 0.000 0.417 149 R N 1.048 121.539 120.500 -0.015 0.000 2.096 149 R HA -0.213 4.127 4.340 0.000 0.000 0.240 149 R C 2.267 178.560 176.300 -0.012 0.000 1.139 149 R CA 1.752 57.844 56.100 -0.012 0.000 0.952 149 R CB -0.357 29.936 30.300 -0.012 0.000 0.854 149 R HN 0.375 nan 8.270 nan 0.000 0.436 150 E N -0.734 119.464 120.200 -0.003 0.000 2.049 150 E HA -0.251 4.099 4.350 0.000 0.000 0.198 150 E C 1.900 178.489 176.600 -0.018 0.000 1.007 150 E CA 1.726 58.129 56.400 0.005 0.000 0.809 150 E CB -0.227 29.505 29.700 0.053 0.000 0.749 150 E HN 0.265 nan 8.360 nan 0.000 0.450 151 S N 0.142 115.831 115.700 -0.018 0.000 2.365 151 S HA -0.248 4.222 4.470 0.000 0.000 0.225 151 S C 1.745 176.328 174.600 -0.028 0.000 1.039 151 S CA 1.835 60.019 58.200 -0.027 0.000 1.033 151 S CB -0.313 62.877 63.200 -0.017 0.000 0.887 151 S HN 0.308 nan 8.310 nan 0.000 0.447 152 E N -0.040 120.147 120.200 -0.021 0.000 2.265 152 E HA -0.127 4.223 4.350 0.000 0.000 0.196 152 E C 2.146 178.724 176.600 -0.036 0.000 0.996 152 E CA 1.009 57.397 56.400 -0.021 0.000 0.832 152 E CB -0.019 29.673 29.700 -0.014 0.000 0.756 152 E HN 0.505 nan 8.360 nan 0.000 0.491 153 E N 0.239 120.413 120.200 -0.043 0.000 2.051 153 E HA -0.091 4.259 4.350 0.000 0.000 0.189 153 E C 2.314 178.865 176.600 -0.082 0.000 0.979 153 E CA 0.479 56.844 56.400 -0.059 0.000 0.803 153 E CB -0.314 29.356 29.700 -0.050 0.000 0.761 153 E HN 0.097 nan 8.360 nan 0.000 0.451 154 V N 2.688 122.559 119.914 -0.072 0.000 2.469 154 V HA -0.231 3.889 4.120 0.000 0.000 0.251 154 V C 1.431 177.470 176.094 -0.091 0.000 1.064 154 V CA 1.940 64.191 62.300 -0.082 0.000 1.066 154 V CB -0.486 31.294 31.823 -0.072 0.000 0.667 154 V HN 0.161 nan 8.190 nan 0.000 0.461 155 D N -0.231 120.128 120.400 -0.069 0.000 2.378 155 D HA -0.100 4.540 4.640 0.000 0.000 0.222 155 D C 1.917 178.145 176.300 -0.121 0.000 0.980 155 D CA 0.776 54.748 54.000 -0.047 0.000 0.907 155 D CB -0.083 40.714 40.800 -0.005 0.000 0.899 155 D HN 0.485 nan 8.370 nan 0.000 0.527 156 K N -0.322 119.955 120.400 -0.205 0.000 2.393 156 K HA 0.209 4.529 4.320 0.000 0.000 0.193 156 K C 0.656 176.870 176.600 -0.644 0.000 1.026 156 K CA 0.079 56.142 56.287 -0.373 0.000 1.064 156 K CB 0.466 32.836 32.500 -0.218 0.000 0.833 156 K HN 0.067 nan 8.250 nan 0.000 0.521 157 M N 1.588 120.932 119.600 -0.426 0.000 2.754 157 M HA 0.174 4.654 4.480 0.000 0.000 0.327 157 M C -0.342 175.785 176.300 -0.287 0.000 1.288 157 M CA -0.469 54.623 55.300 -0.347 0.000 1.324 157 M CB 0.334 32.832 32.600 -0.169 0.000 1.169 157 M HN -0.015 nan 8.290 nan 0.000 0.494 158 Y N 0.957 121.160 120.300 -0.162 0.000 2.139 158 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 158 Y C 2.304 178.081 175.900 -0.206 0.000 1.179 158 Y CA 1.924 59.854 58.100 -0.282 0.000 1.161 158 Y CB -0.907 37.091 38.460 -0.770 0.000 0.970 158 Y HN 0.642 nan 8.280 nan 0.000 0.511 159 D N -0.004 120.395 120.400 -0.002 0.000 2.097 159 D HA -0.183 4.457 4.640 0.000 0.000 0.195 159 D C 1.574 177.807 176.300 -0.112 0.000 0.989 159 D CA 1.535 55.426 54.000 -0.182 0.000 0.827 159 D CB -0.519 40.158 40.800 -0.204 0.000 0.966 159 D HN 0.320 nan 8.370 nan 0.000 0.456 160 E N 0.665 120.856 120.200 -0.014 0.000 2.058 160 E HA -0.106 4.244 4.350 0.000 0.000 0.194 160 E C 2.582 179.205 176.600 0.039 0.000 0.997 160 E CA 0.543 56.962 56.400 0.031 0.000 0.801 160 E CB -0.433 29.250 29.700 -0.028 0.000 0.746 160 E HN 0.273 nan 8.360 nan 0.000 0.450 161 V N 1.221 121.151 119.914 0.027 0.000 2.220 161 V HA -0.247 3.873 4.120 0.000 0.000 0.246 161 V C 2.658 178.848 176.094 0.160 0.000 1.049 161 V CA 1.676 64.034 62.300 0.097 0.000 1.003 161 V CB -0.764 31.146 31.823 0.145 0.000 0.634 161 V HN 0.058 nan 8.190 nan 0.000 0.444 162 V N -0.651 119.301 119.914 0.063 0.000 2.317 162 V HA -0.299 3.822 4.120 0.000 0.000 0.251 162 V C 2.229 178.315 176.094 -0.014 0.000 1.065 162 V CA 2.295 64.593 62.300 -0.003 0.000 1.049 162 V CB -0.823 30.932 31.823 -0.114 0.000 0.651 162 V HN 0.446 nan 8.190 nan 0.000 0.450 163 F N 0.108 120.068 119.950 0.018 0.000 2.259 163 F HA -0.067 4.460 4.527 0.000 0.000 0.298 163 F C 2.250 178.081 175.800 0.051 0.000 1.088 163 F CA 1.094 59.088 58.000 -0.010 0.000 1.358 163 F CB -0.672 38.245 39.000 -0.139 0.000 1.040 163 F HN 0.205 nan 8.300 nan 0.000 0.505 164 D N -0.951 119.546 120.400 0.162 0.000 2.097 164 D HA -0.173 4.467 4.640 0.000 0.000 0.195 164 D C 2.331 178.671 176.300 0.068 0.000 0.989 164 D CA 1.319 55.341 54.000 0.038 0.000 0.827 164 D CB -0.411 40.345 40.800 -0.073 0.000 0.966 164 D HN 0.309 nan 8.370 nan 0.000 0.456 165 H N 0.050 119.170 119.070 0.083 0.000 2.321 165 H HA -0.108 4.448 4.556 0.000 0.000 0.300 165 H C 2.301 177.670 175.328 0.068 0.000 1.087 165 H CA 0.744 56.827 56.048 0.057 0.000 1.319 165 H CB -0.423 29.351 29.762 0.020 0.000 1.379 165 H HN 0.102 nan 8.280 nan 0.000 0.501 166 L N 0.805 122.164 121.223 0.226 0.000 2.043 166 L HA -0.226 4.114 4.340 0.000 0.000 0.212 166 L C 2.232 179.158 176.870 0.093 0.000 1.075 166 L CA 1.803 56.733 54.840 0.150 0.000 0.752 166 L CB -0.639 41.559 42.059 0.230 0.000 0.891 166 L HN 0.189 nan 8.230 nan 0.000 0.432 167 H N -0.852 118.265 119.070 0.079 0.000 2.421 167 H HA -0.124 4.432 4.556 0.000 0.000 0.298 167 H C 2.241 177.610 175.328 0.068 0.000 1.087 167 H CA 1.657 57.765 56.048 0.099 0.000 1.330 167 H CB 0.113 29.974 29.762 0.166 0.000 1.388 167 H HN 0.497 nan 8.280 nan 0.000 0.526 168 E N 0.080 120.372 120.200 0.153 0.000 2.047 168 E HA -0.119 4.231 4.350 0.000 0.000 0.191 168 E C 2.056 178.672 176.600 0.027 0.000 0.987 168 E CA 1.321 57.772 56.400 0.085 0.000 0.799 168 E CB 0.007 29.738 29.700 0.053 0.000 0.752 168 E HN 0.649 nan 8.360 nan 0.000 0.449 169 I N -1.976 118.586 120.570 -0.014 0.000 3.030 169 I HA -0.008 4.162 4.170 0.000 0.000 0.270 169 I C 1.703 177.699 176.117 -0.202 0.000 1.211 169 I CA 0.831 62.088 61.300 -0.071 0.000 1.479 169 I CB 0.108 38.075 38.000 -0.056 0.000 1.105 169 I HN -0.103 nan 8.210 nan 0.000 0.447 170 T N 0.353 114.706 114.554 -0.335 0.000 2.978 170 T HA 0.012 4.362 4.350 0.000 0.000 0.262 170 T C 0.215 174.499 174.700 -0.693 0.000 1.063 170 T CA 1.217 62.883 62.100 -0.724 0.000 1.140 170 T CB -0.206 68.077 68.868 -0.974 0.000 0.886 170 T HN 0.343 nan 8.240 nan 0.000 0.470 171 Y N 1.753 121.950 120.300 -0.171 0.000 2.696 171 Y HA 0.507 5.057 4.550 0.000 0.000 0.378 171 Y C 0.225 176.091 175.900 -0.057 0.000 1.012 171 Y CA -1.945 56.095 58.100 -0.099 0.000 1.396 171 Y CB -0.180 38.236 38.460 -0.073 0.000 1.415 171 Y HN -0.148 nan 8.280 nan 0.000 0.569 172 K N 2.249 122.669 120.400 0.034 0.000 2.440 172 K HA -0.094 4.226 4.320 0.000 0.000 0.275 172 K C 0.130 176.759 176.600 0.049 0.000 1.082 172 K CA 0.813 57.116 56.287 0.026 0.000 1.135 172 K CB -0.281 32.217 32.500 -0.003 0.000 0.864 172 K HN 0.463 nan 8.250 nan 0.000 0.479 173 D N 3.234 123.661 120.400 0.046 0.000 2.686 173 D HA -0.231 4.409 4.640 0.000 0.000 0.235 173 D C -0.644 175.680 176.300 0.041 0.000 1.160 173 D CA 1.039 55.063 54.000 0.040 0.000 0.645 173 D CB -0.629 40.189 40.800 0.031 0.000 1.039 173 D HN 0.675 nan 8.370 nan 0.000 0.423 174 Q N -1.640 118.191 119.800 0.052 0.000 2.484 174 Q HA 0.355 4.695 4.340 0.000 0.000 0.285 174 Q C -1.943 174.061 176.000 0.007 0.000 1.097 174 Q CA -1.785 54.034 55.803 0.027 0.000 0.802 174 Q CB 1.917 30.675 28.738 0.033 0.000 1.444 174 Q HN -0.204 nan 8.270 nan 0.000 0.429 175 P HA -0.193 nan 4.420 nan 0.000 0.214 175 P C 1.069 178.330 177.300 -0.065 0.000 1.163 175 P CA 1.103 64.180 63.100 -0.038 0.000 0.889 175 P CB 0.208 31.877 31.700 -0.051 0.000 0.790 176 L N -0.643 120.474 121.223 -0.177 0.000 2.127 176 L HA -0.099 4.241 4.340 0.000 0.000 0.211 176 L C 2.456 179.360 176.870 0.056 0.000 1.089 176 L CA 2.177 56.867 54.840 -0.250 0.000 0.757 176 L CB -1.799 39.788 42.059 -0.788 0.000 0.899 176 L HN 0.023 nan 8.230 nan 0.000 0.434 177 G N -0.925 107.949 108.800 0.122 0.000 2.448 177 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 177 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 177 G C 0.949 175.930 174.900 0.135 0.000 1.127 177 G CA 0.062 45.288 45.100 0.211 0.000 0.766 177 G HN 0.305 nan 8.290 nan 0.000 0.552 178 R N 0.803 121.346 120.500 0.072 0.000 2.539 178 R HA 0.386 4.726 4.340 0.000 0.000 0.275 178 R C 0.692 177.003 176.300 0.019 0.000 1.077 178 R CA 0.068 56.191 56.100 0.039 0.000 1.097 178 R CB 0.448 30.766 30.300 0.030 0.000 1.018 178 R HN 0.218 nan 8.270 nan 0.000 0.483 179 T N -1.392 113.157 114.554 -0.009 0.000 2.766 179 T HA 0.171 4.521 4.350 0.000 0.000 0.295 179 T C 1.521 176.203 174.700 -0.030 0.000 1.024 179 T CA -0.541 61.535 62.100 -0.041 0.000 1.018 179 T CB 0.586 69.417 68.868 -0.061 0.000 1.002 179 T HN 0.503 nan 8.240 nan 0.000 0.532 180 I N 0.390 120.926 120.570 -0.056 0.000 2.277 180 I HA -0.020 4.150 4.170 0.000 0.000 0.243 180 I C 2.278 178.359 176.117 -0.060 0.000 1.094 180 I CA 0.620 61.890 61.300 -0.050 0.000 1.393 180 I CB -0.332 37.617 38.000 -0.085 0.000 1.078 180 I HN 0.472 nan 8.210 nan 0.000 0.417 181 L N 0.738 121.891 121.223 -0.116 0.000 2.141 181 L HA 0.069 4.409 4.340 0.000 0.000 0.209 181 L C 1.132 178.024 176.870 0.038 0.000 1.094 181 L CA 1.399 56.196 54.840 -0.072 0.000 0.763 181 L CB -1.166 40.827 42.059 -0.109 0.000 0.908 181 L HN 0.430 nan 8.230 nan 0.000 0.437 182 G N -1.718 107.089 108.800 0.011 0.000 2.746 182 G HA2 -0.149 3.811 3.960 0.000 0.000 0.685 182 G HA3 -0.149 3.811 3.960 0.000 0.000 0.685 182 G C -2.647 172.264 174.900 0.018 0.000 1.350 182 G CA -0.684 44.433 45.100 0.028 0.000 0.837 182 G HN 0.084 nan 8.290 nan 0.000 0.564 183 P HA 0.369 nan 4.420 nan 0.000 0.275 183 P C 1.578 178.893 177.300 0.026 0.000 1.228 183 P CA -0.799 62.310 63.100 0.015 0.000 0.786 183 P CB 0.519 32.228 31.700 0.015 0.000 0.927 184 I N 1.552 122.135 120.570 0.021 0.000 2.185 184 I HA -0.293 3.877 4.170 0.000 0.000 0.246 184 I C 2.164 178.302 176.117 0.035 0.000 1.088 184 I CA 1.872 63.189 61.300 0.027 0.000 1.347 184 I CB -0.999 37.014 38.000 0.022 0.000 1.041 184 I HN 0.616 nan 8.210 nan 0.000 0.415 185 K N 1.435 121.852 120.400 0.029 0.000 2.001 185 K HA -0.285 4.035 4.320 0.000 0.000 0.223 185 K C 1.798 178.418 176.600 0.032 0.000 1.055 185 K CA 2.645 58.948 56.287 0.027 0.000 0.965 185 K CB -0.183 32.330 32.500 0.022 0.000 0.730 185 K HN 0.240 nan 8.250 nan 0.000 0.449 186 N N 0.586 119.307 118.700 0.035 0.000 2.289 186 N HA -0.090 4.650 4.740 0.000 0.000 0.184 186 N C 1.704 177.253 175.510 0.066 0.000 1.016 186 N CA 1.233 54.305 53.050 0.037 0.000 0.872 186 N CB -0.123 38.386 38.487 0.038 0.000 0.973 186 N HN 0.327 nan 8.380 nan 0.000 0.433 187 I N 0.378 121.005 120.570 0.095 0.000 2.493 187 I HA -0.192 3.978 4.170 0.000 0.000 0.254 187 I C 1.520 177.739 176.117 0.170 0.000 1.160 187 I CA 1.073 62.476 61.300 0.172 0.000 1.445 187 I CB -0.054 38.014 38.000 0.112 0.000 1.086 187 I HN 0.119 nan 8.210 nan 0.000 0.433 188 K N 0.154 120.609 120.400 0.090 0.000 2.356 188 K HA 0.045 4.365 4.320 0.000 0.000 0.195 188 K C 1.586 178.207 176.600 0.036 0.000 1.037 188 K CA 0.937 57.265 56.287 0.068 0.000 1.014 188 K CB 0.200 32.727 32.500 0.045 0.000 0.815 188 K HN 0.270 nan 8.250 nan 0.000 0.507 189 S N 0.019 115.730 115.700 0.018 0.000 2.650 189 S HA 0.223 4.694 4.470 0.000 0.000 0.240 189 S C 0.403 174.969 174.600 -0.056 0.000 1.007 189 S CA -0.604 57.588 58.200 -0.014 0.000 0.984 189 S CB 0.178 63.375 63.200 -0.005 0.000 0.910 189 S HN -0.062 nan 8.310 nan 0.000 0.509 190 I N 4.428 124.936 120.570 -0.103 0.000 2.533 190 I HA 0.202 4.372 4.170 0.000 0.000 0.284 190 I C 0.937 176.905 176.117 -0.249 0.000 1.109 190 I CA 0.415 61.589 61.300 -0.210 0.000 1.412 190 I CB 0.495 38.256 38.000 -0.398 0.000 1.396 190 I HN 0.401 nan 8.210 nan 0.000 0.543 191 T N 3.408 117.853 114.554 -0.183 0.000 2.929 191 T HA 0.338 4.688 4.350 0.000 0.000 0.284 191 T C 1.101 175.700 174.700 -0.167 0.000 1.014 191 T CA -0.835 61.175 62.100 -0.151 0.000 1.051 191 T CB 1.769 70.584 68.868 -0.089 0.000 1.028 191 T HN 0.665 nan 8.240 nan 0.000 0.485 192 R N 0.791 121.208 120.500 -0.139 0.000 2.261 192 R HA -0.121 4.219 4.340 0.000 0.000 0.236 192 R C 1.559 177.807 176.300 -0.085 0.000 1.141 192 R CA 1.851 57.882 56.100 -0.115 0.000 1.001 192 R CB -0.841 29.415 30.300 -0.074 0.000 0.866 192 R HN 0.826 nan 8.270 nan 0.000 0.468 193 T N 0.573 115.084 114.554 -0.073 0.000 2.851 193 T HA -0.060 4.290 4.350 0.000 0.000 0.262 193 T C 1.021 175.691 174.700 -0.049 0.000 1.043 193 T CA 1.059 63.128 62.100 -0.051 0.000 1.140 193 T CB -0.196 68.648 68.868 -0.040 0.000 0.872 193 T HN 0.298 nan 8.240 nan 0.000 0.446 194 D N 1.733 122.095 120.400 -0.063 0.000 2.126 194 D HA -0.099 4.541 4.640 0.000 0.000 0.190 194 D C 2.191 178.472 176.300 -0.031 0.000 1.001 194 D CA 0.989 54.962 54.000 -0.046 0.000 0.841 194 D CB -0.465 40.288 40.800 -0.079 0.000 0.949 194 D HN 0.309 nan 8.370 nan 0.000 0.446 195 L N 0.800 121.974 121.223 -0.083 0.000 1.956 195 L HA -0.223 4.117 4.340 0.000 0.000 0.216 195 L C 2.500 179.351 176.870 -0.032 0.000 1.073 195 L CA 1.487 56.283 54.840 -0.074 0.000 0.762 195 L CB -0.658 41.338 42.059 -0.105 0.000 0.889 195 L HN 0.007 nan 8.230 nan 0.000 0.433 196 K N -0.166 120.208 120.400 -0.043 0.000 2.218 196 K HA -0.200 4.120 4.320 0.000 0.000 0.205 196 K C 1.669 178.243 176.600 -0.043 0.000 1.046 196 K CA 1.482 57.743 56.287 -0.043 0.000 0.933 196 K CB -0.253 32.225 32.500 -0.036 0.000 0.728 196 K HN 0.438 nan 8.250 nan 0.000 0.454 197 D N -0.139 120.248 120.400 -0.022 0.000 2.137 197 D HA -0.134 4.506 4.640 0.000 0.000 0.202 197 D C 1.801 178.086 176.300 -0.026 0.000 0.970 197 D CA 0.842 54.829 54.000 -0.023 0.000 0.837 197 D CB -0.218 40.576 40.800 -0.009 0.000 0.981 197 D HN 0.165 nan 8.370 nan 0.000 0.475 198 Y N 2.048 122.274 120.300 -0.123 0.000 2.165 198 Y HA -0.199 4.352 4.550 0.000 0.000 0.286 198 Y C 2.233 177.966 175.900 -0.279 0.000 1.155 198 Y CA 1.284 59.301 58.100 -0.138 0.000 1.164 198 Y CB -0.380 38.017 38.460 -0.105 0.000 0.978 198 Y HN -0.104 nan 8.280 nan 0.000 0.513 199 I N -0.923 119.549 120.570 -0.163 0.000 2.127 199 I HA -0.367 3.803 4.170 0.000 0.000 0.241 199 I C 2.265 178.180 176.117 -0.338 0.000 1.075 199 I CA 1.957 62.921 61.300 -0.560 0.000 1.334 199 I CB -0.872 36.913 38.000 -0.358 0.000 1.040 199 I HN 0.209 nan 8.210 nan 0.000 0.405 200 T N 0.616 115.070 114.554 -0.166 0.000 2.708 200 T HA -0.239 4.111 4.350 0.000 0.000 0.266 200 T C 1.954 176.600 174.700 -0.089 0.000 1.037 200 T CA 1.629 63.674 62.100 -0.091 0.000 1.146 200 T CB -0.213 68.619 68.868 -0.060 0.000 0.865 200 T HN 0.300 nan 8.240 nan 0.000 0.435 201 K N 0.758 121.083 120.400 -0.124 0.000 2.002 201 K HA -0.129 4.191 4.320 0.000 0.000 0.209 201 K C 2.006 178.531 176.600 -0.126 0.000 1.048 201 K CA 1.507 57.719 56.287 -0.124 0.000 0.930 201 K CB -0.052 32.355 32.500 -0.155 0.000 0.714 201 K HN 0.249 nan 8.250 nan 0.000 0.438 202 N N -0.483 118.097 118.700 -0.201 0.000 2.305 202 N HA -0.081 4.659 4.740 0.000 0.000 0.179 202 N C 0.135 175.753 175.510 0.179 0.000 1.019 202 N CA 0.523 53.518 53.050 -0.092 0.000 0.869 202 N CB -0.086 38.222 38.487 -0.300 0.000 1.000 202 N HN 0.130 nan 8.380 nan 0.000 0.431 203 Y N 2.773 123.055 120.300 -0.030 0.000 2.525 203 Y HA 0.096 4.646 4.550 0.000 0.000 0.337 203 Y C 0.368 176.269 175.900 0.001 0.000 1.248 203 Y CA -0.187 57.923 58.100 0.016 0.000 1.882 203 Y CB -1.042 37.441 38.460 0.039 0.000 1.811 203 Y HN -0.263 nan 8.280 nan 0.000 0.434 204 K N -0.080 120.403 120.400 0.139 0.000 2.221 204 K HA 0.388 4.708 4.320 0.000 0.000 0.258 204 K C 1.243 177.875 176.600 0.052 0.000 0.944 204 K CA -0.232 56.098 56.287 0.071 0.000 0.823 204 K CB 2.045 34.572 32.500 0.045 0.000 1.113 204 K HN 0.524 nan 8.250 nan 0.000 0.431 205 G N 2.392 111.218 108.800 0.042 0.000 2.513 205 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 205 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 205 G C 0.807 175.718 174.900 0.019 0.000 1.160 205 G CA 1.288 46.408 45.100 0.034 0.000 0.767 205 G HN 0.807 nan 8.290 nan 0.000 0.571 206 D N -0.116 120.296 120.400 0.020 0.000 2.378 206 D HA -0.032 4.608 4.640 0.000 0.000 0.227 206 D C 1.725 178.035 176.300 0.017 0.000 1.012 206 D CA 0.279 54.288 54.000 0.015 0.000 0.905 206 D CB -0.146 40.663 40.800 0.015 0.000 0.895 206 D HN 0.342 nan 8.370 nan 0.000 0.532 207 R N -0.314 120.200 120.500 0.023 0.000 2.565 207 R HA 0.308 4.648 4.340 0.000 0.000 0.347 207 R C 0.128 176.445 176.300 0.029 0.000 1.010 207 R CA -0.138 55.981 56.100 0.031 0.000 1.126 207 R CB 0.542 30.869 30.300 0.045 0.000 1.331 207 R HN 0.267 nan 8.270 nan 0.000 0.552 208 M N -1.472 118.133 119.600 0.009 0.000 2.550 208 M HA 0.571 5.051 4.480 0.000 0.000 0.292 208 M C -1.039 175.246 176.300 -0.025 0.000 1.221 208 M CA -1.254 54.044 55.300 -0.003 0.000 0.873 208 M CB 2.513 35.089 32.600 -0.040 0.000 1.727 208 M HN -0.351 nan 8.290 nan 0.000 0.459 209 V N 2.405 122.318 119.914 -0.001 0.000 2.588 209 V HA 0.530 4.650 4.120 0.000 0.000 0.304 209 V C -1.158 174.936 176.094 0.001 0.000 1.042 209 V CA -0.660 61.623 62.300 -0.028 0.000 0.877 209 V CB 2.012 33.794 31.823 -0.069 0.000 0.996 209 V HN 0.800 nan 8.190 nan 0.000 0.425 210 L N 4.725 125.900 121.223 -0.078 0.000 2.262 210 L HA 0.865 5.205 4.340 0.000 0.000 0.288 210 L C 0.237 177.107 176.870 -0.001 0.000 1.035 210 L CA 0.116 54.907 54.840 -0.081 0.000 0.820 210 L CB 0.814 42.733 42.059 -0.233 0.000 1.204 210 L HN 0.813 nan 8.230 nan 0.000 0.424 211 A N 3.522 126.396 122.820 0.091 0.000 2.337 211 A HA 0.932 5.252 4.320 0.000 0.000 0.329 211 A C -0.111 177.529 177.584 0.093 0.000 1.146 211 A CA 0.033 52.098 52.037 0.048 0.000 0.800 211 A CB 1.263 20.222 19.000 -0.067 0.000 1.220 211 A HN 0.841 nan 8.150 nan 0.000 0.472 212 G N -0.555 108.286 108.800 0.068 0.000 2.667 212 G HA2 0.818 4.778 3.960 0.000 0.000 0.298 212 G HA3 0.818 4.778 3.960 0.000 0.000 0.298 212 G C -0.936 174.007 174.900 0.072 0.000 1.377 212 G CA 0.102 45.250 45.100 0.080 0.000 0.964 212 G HN 1.817 nan 8.290 nan 0.000 0.493 213 A N -0.253 122.604 122.820 0.063 0.000 2.574 213 A HA 1.096 5.416 4.320 0.000 0.000 0.297 213 A C 0.289 177.885 177.584 0.021 0.000 1.062 213 A CA 0.366 52.428 52.037 0.042 0.000 0.686 213 A CB 1.414 20.426 19.000 0.020 0.000 1.285 213 A HN 2.707 nan 8.150 nan 0.000 0.403 214 G N -0.269 108.517 108.800 -0.024 0.000 2.341 214 G HA2 0.481 4.441 3.960 0.000 0.000 0.196 214 G HA3 0.481 4.441 3.960 0.000 0.000 0.196 214 G C 0.323 175.174 174.900 -0.082 0.000 1.231 214 G CA 0.034 45.093 45.100 -0.068 0.000 1.155 214 G HN 2.298 nan 8.290 nan 0.000 0.529 215 A N 0.031 122.837 122.820 -0.024 0.000 2.906 215 A HA 0.596 4.916 4.320 0.000 0.000 0.289 215 A C 0.021 177.693 177.584 0.146 0.000 1.675 215 A CA 0.530 52.608 52.037 0.068 0.000 1.372 215 A CB -0.635 18.402 19.000 0.062 0.000 1.091 215 A HN 1.764 nan 8.150 nan 0.000 0.579 216 V N 2.566 122.628 119.914 0.246 0.000 2.623 216 V HA 0.237 4.357 4.120 0.000 0.000 0.304 216 V C -0.751 175.486 176.094 0.238 0.000 1.054 216 V CA -0.964 61.458 62.300 0.205 0.000 0.882 216 V CB 2.069 33.984 31.823 0.153 0.000 1.002 216 V HN 0.761 nan 8.190 nan 0.000 0.424 217 D N 2.134 122.634 120.400 0.166 0.000 2.316 217 D HA 0.153 4.793 4.640 0.000 0.000 0.245 217 D C 0.961 177.344 176.300 0.138 0.000 1.171 217 D CA 0.100 54.176 54.000 0.127 0.000 0.856 217 D CB 1.161 42.022 40.800 0.102 0.000 1.090 217 D HN 0.722 nan 8.370 nan 0.000 0.476 218 H N 3.431 122.539 119.070 0.064 0.000 2.319 218 H HA -0.170 4.386 4.556 0.000 0.000 0.299 218 H C 1.297 176.660 175.328 0.057 0.000 1.092 218 H CA 2.364 58.448 56.048 0.060 0.000 1.302 218 H CB 0.515 30.299 29.762 0.037 0.000 1.373 218 H HN 0.408 nan 8.280 nan 0.000 0.497 219 E N 0.464 120.726 120.200 0.103 0.000 2.038 219 E HA -0.145 4.205 4.350 0.000 0.000 0.195 219 E C 2.187 178.778 176.600 -0.016 0.000 1.000 219 E CA 1.531 57.955 56.400 0.039 0.000 0.803 219 E CB -0.023 29.712 29.700 0.060 0.000 0.750 219 E HN 0.486 nan 8.360 nan 0.000 0.448 220 K N -0.229 120.189 120.400 0.030 0.000 2.063 220 K HA -0.159 4.161 4.320 0.000 0.000 0.208 220 K C 2.098 178.789 176.600 0.151 0.000 1.048 220 K CA 1.125 57.443 56.287 0.050 0.000 0.928 220 K CB -0.256 32.353 32.500 0.182 0.000 0.713 220 K HN 0.089 nan 8.250 nan 0.000 0.442 221 L N 0.862 122.175 121.223 0.150 0.000 2.201 221 L HA -0.111 4.229 4.340 0.000 0.000 0.212 221 L C 1.873 178.780 176.870 0.061 0.000 1.105 221 L CA 1.181 56.126 54.840 0.176 0.000 0.775 221 L CB 0.020 42.109 42.059 0.051 0.000 0.913 221 L HN -0.103 nan 8.230 nan 0.000 0.440 222 V N -0.732 119.129 119.914 -0.089 0.000 2.515 222 V HA -0.262 3.858 4.120 0.000 0.000 0.250 222 V C 2.395 178.481 176.094 -0.013 0.000 1.058 222 V CA 1.639 63.885 62.300 -0.090 0.000 1.064 222 V CB -0.574 31.172 31.823 -0.129 0.000 0.675 222 V HN 0.534 nan 8.190 nan 0.000 0.461 223 Q N -0.813 118.957 119.800 -0.050 0.000 1.967 223 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 223 Q C 2.264 178.238 176.000 -0.043 0.000 0.985 223 Q CA 2.198 57.930 55.803 -0.118 0.000 0.839 223 Q CB -0.400 28.160 28.738 -0.296 0.000 0.906 223 Q HN 0.649 nan 8.270 nan 0.000 0.423 224 Y N 0.699 121.069 120.300 0.117 0.000 2.228 224 Y HA -0.289 4.261 4.550 0.000 0.000 0.285 224 Y C 2.352 178.453 175.900 0.335 0.000 1.178 224 Y CA 1.002 59.256 58.100 0.257 0.000 1.202 224 Y CB -0.774 37.845 38.460 0.265 0.000 0.974 224 Y HN 0.207 nan 8.280 nan 0.000 0.527 225 A N -0.196 122.842 122.820 0.363 0.000 1.858 225 A HA -0.314 4.006 4.320 0.000 0.000 0.216 225 A C 2.184 179.966 177.584 0.330 0.000 1.190 225 A CA 2.013 54.254 52.037 0.340 0.000 0.617 225 A CB -0.865 18.215 19.000 0.132 0.000 0.827 225 A HN 0.423 nan 8.150 nan 0.000 0.443 226 Q N 0.098 120.002 119.800 0.173 0.000 2.030 226 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 226 Q C 2.076 178.124 176.000 0.080 0.000 0.986 226 Q CA 2.542 58.412 55.803 0.113 0.000 0.843 226 Q CB -0.340 28.419 28.738 0.036 0.000 0.904 226 Q HN 0.658 nan 8.270 nan 0.000 0.420 227 K N -1.489 118.910 120.400 -0.002 0.000 2.160 227 K HA -0.201 4.119 4.320 0.000 0.000 0.206 227 K C 0.930 177.307 176.600 -0.372 0.000 1.047 227 K CA 1.633 57.783 56.287 -0.228 0.000 0.930 227 K CB -0.091 32.185 32.500 -0.373 0.000 0.720 227 K HN 0.362 nan 8.250 nan 0.000 0.450 228 Y N -2.315 118.038 120.300 0.087 0.000 2.445 228 Y HA 0.205 4.755 4.550 0.000 0.000 0.247 228 Y C 0.603 176.385 175.900 -0.196 0.000 1.129 228 Y CA -0.297 57.753 58.100 -0.084 0.000 1.251 228 Y CB 0.728 39.130 38.460 -0.096 0.000 1.176 228 Y HN -0.041 nan 8.280 nan 0.000 0.522 229 F N -1.989 118.120 119.950 0.265 0.000 2.798 229 F HA 0.332 4.859 4.527 0.000 0.000 0.328 229 F C 2.075 177.993 175.800 0.197 0.000 1.098 229 F CA 0.012 58.165 58.000 0.255 0.000 1.172 229 F CB 0.123 39.212 39.000 0.150 0.000 1.072 229 F HN -0.038 nan 8.300 nan 0.000 0.555 230 G N 0.495 109.477 108.800 0.305 0.000 2.440 230 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 230 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 230 G C 1.473 176.474 174.900 0.168 0.000 1.154 230 G CA 1.215 46.425 45.100 0.183 0.000 0.767 230 G HN 0.537 nan 8.290 nan 0.000 0.552 231 H N 0.153 119.242 119.070 0.032 0.000 2.567 231 H HA 0.154 4.710 4.556 0.000 0.000 0.281 231 H C -0.206 175.147 175.328 0.041 0.000 1.055 231 H CA 0.102 56.160 56.048 0.017 0.000 1.185 231 H CB -1.070 28.683 29.762 -0.014 0.000 1.325 231 H HN 0.095 nan 8.280 nan 0.000 0.622 232 V N 3.046 122.839 119.914 -0.203 0.000 2.439 232 V HA 0.196 4.316 4.120 0.000 0.000 0.282 232 V C -1.919 174.133 176.094 -0.069 0.000 1.039 232 V CA -1.780 60.389 62.300 -0.218 0.000 0.913 232 V CB 1.481 33.274 31.823 -0.050 0.000 0.983 232 V HN 0.244 nan 8.190 nan 0.000 0.460 233 P HA 0.022 nan 4.420 nan 0.000 0.261 233 P C -0.356 176.947 177.300 0.004 0.000 1.173 233 P CA 0.291 63.380 63.100 -0.019 0.000 0.760 233 P CB 0.394 32.086 31.700 -0.013 0.000 0.783 234 K N 2.213 122.617 120.400 0.007 0.000 2.098 234 K HA 0.375 4.695 4.320 0.000 0.000 0.244 234 K C -0.068 176.539 176.600 0.011 0.000 1.014 234 K CA -0.527 55.768 56.287 0.013 0.000 0.917 234 K CB 0.561 33.069 32.500 0.012 0.000 1.072 234 K HN 0.311 nan 8.250 nan 0.000 0.477 235 S N 0.909 116.616 115.700 0.012 0.000 2.601 235 S HA 0.007 4.477 4.470 0.000 0.000 0.271 235 S C 0.868 175.472 174.600 0.006 0.000 1.305 235 S CA -0.539 57.666 58.200 0.008 0.000 1.022 235 S CB 1.303 64.509 63.200 0.009 0.000 0.940 235 S HN 0.726 nan 8.310 nan 0.000 0.525 236 E N 0.598 120.800 120.200 0.003 0.000 2.230 236 E HA 0.044 4.394 4.350 0.000 0.000 0.192 236 E C 0.076 176.678 176.600 0.003 0.000 0.987 236 E CA 0.451 56.852 56.400 0.002 0.000 0.841 236 E CB 0.093 29.793 29.700 -0.000 0.000 0.783 236 E HN 0.287 nan 8.360 nan 0.000 0.481 237 S N 2.407 118.109 115.700 0.003 0.000 2.257 237 S HA 0.302 4.772 4.470 0.000 0.000 0.191 237 S C -2.445 172.159 174.600 0.007 0.000 1.386 237 S CA -1.059 57.144 58.200 0.004 0.000 1.233 237 S CB 0.822 64.024 63.200 0.003 0.000 1.138 237 S HN 0.116 nan 8.310 nan 0.000 0.483 238 P HA 0.136 nan 4.420 nan 0.000 0.265 238 P C -0.634 176.673 177.300 0.010 0.000 1.187 238 P CA -0.122 62.984 63.100 0.010 0.000 0.766 238 P CB 0.539 32.245 31.700 0.010 0.000 0.820 239 V N 0.904 120.825 119.914 0.012 0.000 2.760 239 V HA 0.568 4.688 4.120 0.000 0.000 0.309 239 V C -2.726 173.376 176.094 0.014 0.000 1.077 239 V CA -2.973 59.334 62.300 0.013 0.000 0.910 239 V CB 1.462 33.294 31.823 0.015 0.000 1.008 239 V HN 0.288 nan 8.190 nan 0.000 0.424 240 P HA 0.188 nan 4.420 nan 0.000 0.264 240 P C 1.198 178.505 177.300 0.012 0.000 1.179 240 P CA 0.110 63.216 63.100 0.010 0.000 0.763 240 P CB 0.565 32.271 31.700 0.010 0.000 0.806 241 L N 1.830 123.057 121.223 0.006 0.000 2.211 241 L HA -0.248 4.092 4.340 0.000 0.000 0.216 241 L C 2.243 179.121 176.870 0.013 0.000 1.092 241 L CA 2.047 56.891 54.840 0.007 0.000 0.767 241 L CB -0.775 41.278 42.059 -0.009 0.000 0.894 241 L HN 0.624 nan 8.230 nan 0.000 0.437 242 G N -1.120 107.687 108.800 0.012 0.000 2.441 242 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 242 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 242 G C 0.713 175.634 174.900 0.035 0.000 1.164 242 G CA 0.444 45.558 45.100 0.022 0.000 0.811 242 G HN 0.451 nan 8.290 nan 0.000 0.535 243 S N 2.305 118.022 115.700 0.029 0.000 2.571 243 S HA 0.182 4.652 4.470 0.000 0.000 0.298 243 S C -2.034 172.588 174.600 0.036 0.000 1.280 243 S CA -0.882 57.336 58.200 0.030 0.000 1.052 243 S CB 0.256 63.470 63.200 0.023 0.000 0.799 243 S HN 0.309 nan 8.310 nan 0.000 0.501 244 P HA 0.005 nan 4.420 nan 0.000 0.261 244 P C 0.598 177.918 177.300 0.032 0.000 1.165 244 P CA -0.130 62.993 63.100 0.039 0.000 0.759 244 P CB 0.535 32.256 31.700 0.036 0.000 0.772 245 R N 3.034 123.554 120.500 0.033 0.000 2.073 245 R HA -0.026 4.314 4.340 0.000 0.000 0.234 245 R C 1.405 177.715 176.300 0.017 0.000 1.134 245 R CA 2.428 58.542 56.100 0.024 0.000 0.952 245 R CB -0.696 29.616 30.300 0.020 0.000 0.850 245 R HN 0.798 nan 8.270 nan 0.000 0.433 246 G N -2.105 106.705 108.800 0.017 0.000 2.307 246 G HA2 0.092 4.052 3.960 0.000 0.000 0.077 246 G HA3 0.092 4.052 3.960 0.000 0.000 0.077 246 G C -2.265 172.645 174.900 0.017 0.000 0.867 246 G CA -0.401 44.708 45.100 0.015 0.000 1.246 246 G HN 0.246 nan 8.290 nan 0.000 0.489 247 P HA 0.629 nan 4.420 nan 0.000 0.282 247 P C -0.677 176.635 177.300 0.020 0.000 1.274 247 P CA -0.523 62.589 63.100 0.019 0.000 0.770 247 P CB 1.096 32.806 31.700 0.017 0.000 0.867 248 L N 6.573 127.815 121.223 0.031 0.000 2.559 248 L HA 0.145 4.485 4.340 0.000 0.000 0.274 248 L C -1.605 175.293 176.870 0.046 0.000 1.205 248 L CA -0.759 54.105 54.840 0.040 0.000 0.907 248 L CB -1.133 40.958 42.059 0.054 0.000 1.153 248 L HN 0.378 nan 8.230 nan 0.000 0.490 249 P HA 0.093 nan 4.420 nan 0.000 0.270 249 P C -1.090 176.302 177.300 0.152 0.000 1.221 249 P CA -0.159 62.966 63.100 0.042 0.000 0.788 249 P CB 0.590 32.233 31.700 -0.095 0.000 0.904 250 V N 2.249 122.296 119.914 0.223 0.000 2.638 250 V HA 0.486 4.606 4.120 0.000 0.000 0.306 250 V C -1.383 174.877 176.094 0.277 0.000 1.052 250 V CA -1.013 61.425 62.300 0.231 0.000 0.885 250 V CB 1.190 33.097 31.823 0.139 0.000 0.999 250 V HN 0.326 nan 8.190 nan 0.000 0.424 251 F N 6.998 127.003 119.950 0.092 0.000 2.445 251 F HA 0.562 5.089 4.527 0.000 0.000 0.359 251 F C 0.259 176.040 175.800 -0.032 0.000 1.101 251 F CA -0.176 57.810 58.000 -0.024 0.000 1.177 251 F CB 0.265 39.242 39.000 -0.039 0.000 1.110 251 F HN 0.615 nan 8.300 nan 0.000 0.522 252 C N 7.212 126.291 119.300 -0.369 0.000 2.281 252 C HA 0.471 4.931 4.460 0.000 0.000 0.323 252 C C 0.006 174.849 174.990 -0.244 0.000 1.270 252 C CA -1.174 57.735 59.018 -0.182 0.000 1.559 252 C CB 0.083 27.736 27.740 -0.146 0.000 2.239 252 C HN 0.877 nan 8.230 nan 0.000 0.488 253 R N 2.384 122.880 120.500 -0.006 0.000 2.590 253 R HA 0.600 4.940 4.340 0.000 0.000 0.274 253 R C 0.173 176.457 176.300 -0.027 0.000 1.061 253 R CA 0.324 56.448 56.100 0.039 0.000 1.081 253 R CB 0.316 30.687 30.300 0.118 0.000 0.984 253 R HN 0.942 nan 8.270 nan 0.000 0.448 254 G N 1.085 109.865 108.800 -0.033 0.000 2.441 254 G HA2 0.377 4.337 3.960 0.000 0.000 0.294 254 G HA3 0.377 4.337 3.960 0.000 0.000 0.294 254 G C -1.875 172.996 174.900 -0.049 0.000 1.393 254 G CA -0.904 44.173 45.100 -0.037 0.000 0.796 254 G HN 0.797 nan 8.290 nan 0.000 0.494 255 E N -0.893 119.266 120.200 -0.068 0.000 2.392 255 E HA 0.689 5.039 4.350 0.000 0.000 0.279 255 E C -1.228 175.253 176.600 -0.198 0.000 0.964 255 E CA -1.165 55.123 56.400 -0.186 0.000 0.777 255 E CB 2.820 32.402 29.700 -0.196 0.000 1.249 255 E HN 0.527 nan 8.360 nan 0.000 0.449 256 R N 2.835 123.128 120.500 -0.344 0.000 2.631 256 R HA 0.299 4.639 4.340 0.000 0.000 0.289 256 R C -1.798 174.308 176.300 -0.324 0.000 1.303 256 R CA -0.536 55.437 56.100 -0.211 0.000 0.989 256 R CB 0.742 30.976 30.300 -0.111 0.000 1.208 256 R HN 0.458 nan 8.270 nan 0.000 0.461 257 F N 4.870 124.797 119.950 -0.038 0.000 2.404 257 F HA 0.442 4.969 4.527 0.000 0.000 0.345 257 F C 0.629 176.388 175.800 -0.069 0.000 1.110 257 F CA -0.474 57.497 58.000 -0.049 0.000 1.130 257 F CB 1.295 40.276 39.000 -0.032 0.000 1.129 257 F HN 0.293 nan 8.300 nan 0.000 0.500 258 I N 3.803 124.417 120.570 0.074 0.000 2.502 258 I HA 0.193 4.363 4.170 0.000 0.000 0.276 258 I C -0.108 176.021 176.117 0.021 0.000 1.057 258 I CA -0.690 60.609 61.300 -0.002 0.000 1.163 258 I CB 0.938 38.868 38.000 -0.117 0.000 1.288 258 I HN 0.511 nan 8.210 nan 0.000 0.479 259 K N 3.956 124.377 120.400 0.034 0.000 2.436 259 K HA 0.078 4.399 4.320 0.000 0.000 0.275 259 K C 0.107 176.707 176.600 -0.001 0.000 0.999 259 K CA 0.552 56.848 56.287 0.015 0.000 0.980 259 K CB 0.574 33.077 32.500 0.006 0.000 0.919 259 K HN 0.421 nan 8.250 nan 0.000 0.484 260 E N 3.158 123.351 120.200 -0.011 0.000 3.152 260 E HA 0.095 4.445 4.350 0.000 0.000 0.320 260 E C -0.624 175.962 176.600 -0.023 0.000 1.108 260 E CA -0.145 56.245 56.400 -0.018 0.000 1.032 260 E CB -0.553 29.127 29.700 -0.034 0.000 1.351 260 E HN 0.598 nan 8.360 nan 0.000 0.391 261 N N -0.072 118.618 118.700 -0.016 0.000 2.493 261 N HA -0.188 4.552 4.740 0.000 0.000 0.191 261 N C 1.425 176.925 175.510 -0.015 0.000 1.041 261 N CA 1.793 54.833 53.050 -0.017 0.000 0.904 261 N CB -0.034 38.444 38.487 -0.015 0.000 0.948 261 N HN 0.647 nan 8.380 nan 0.000 0.446 262 T N -1.773 112.774 114.554 -0.012 0.000 2.937 262 T HA 0.059 4.409 4.350 0.000 0.000 0.260 262 T C 1.107 175.802 174.700 -0.008 0.000 1.051 262 T CA -0.045 62.053 62.100 -0.004 0.000 1.141 262 T CB -0.187 68.686 68.868 0.009 0.000 0.879 262 T HN 0.037 nan 8.240 nan 0.000 0.459 263 L N 2.822 124.025 121.223 -0.033 0.000 2.559 263 L HA 0.138 4.478 4.340 0.000 0.000 0.274 263 L C -1.272 175.578 176.870 -0.033 0.000 1.205 263 L CA -1.319 53.484 54.840 -0.061 0.000 0.907 263 L CB 0.734 42.697 42.059 -0.161 0.000 1.153 263 L HN 0.147 nan 8.230 nan 0.000 0.490 264 P HA -0.035 nan 4.420 nan 0.000 0.222 264 P C 0.188 177.482 177.300 -0.010 0.000 1.153 264 P CA 0.674 63.775 63.100 0.001 0.000 0.798 264 P CB 0.166 31.881 31.700 0.026 0.000 0.796 265 T N -4.177 110.372 114.554 -0.009 0.000 2.912 265 T HA 0.578 4.928 4.350 0.000 0.000 0.288 265 T C -0.366 174.284 174.700 -0.083 0.000 1.030 265 T CA -0.592 61.476 62.100 -0.053 0.000 1.020 265 T CB 1.445 70.283 68.868 -0.050 0.000 1.056 265 T HN -0.322 nan 8.240 nan 0.000 0.480 266 T N 2.359 116.820 114.554 -0.155 0.000 2.823 266 T HA 0.439 4.789 4.350 0.000 0.000 0.279 266 T C -0.797 173.737 174.700 -0.275 0.000 0.998 266 T CA -0.637 61.402 62.100 -0.102 0.000 0.994 266 T CB 0.476 69.311 68.868 -0.054 0.000 0.960 266 T HN 0.649 nan 8.240 nan 0.000 0.448 267 H N 3.011 122.023 119.070 -0.097 0.000 2.539 267 H HA 0.477 5.033 4.556 0.000 0.000 0.332 267 H C -0.784 174.504 175.328 -0.066 0.000 1.031 267 H CA -0.551 55.443 56.048 -0.090 0.000 1.206 267 H CB 1.310 31.098 29.762 0.043 0.000 1.446 267 H HN 0.327 nan 8.280 nan 0.000 0.496 268 I N 2.045 122.583 120.570 -0.053 0.000 2.646 268 I HA 0.524 4.694 4.170 0.000 0.000 0.299 268 I C -0.131 176.033 176.117 0.078 0.000 1.036 268 I CA -0.620 60.681 61.300 0.002 0.000 1.074 268 I CB 2.101 40.091 38.000 -0.017 0.000 1.258 268 I HN 0.608 nan 8.210 nan 0.000 0.430 269 A N 6.428 129.327 122.820 0.132 0.000 2.381 269 A HA 0.893 5.214 4.320 0.000 0.000 0.299 269 A C -0.967 176.791 177.584 0.289 0.000 1.049 269 A CA -0.358 51.844 52.037 0.274 0.000 0.715 269 A CB 0.802 19.868 19.000 0.111 0.000 1.222 269 A HN 0.620 nan 8.150 nan 0.000 0.428 270 I N 2.155 122.969 120.570 0.407 0.000 2.439 270 I HA 0.623 4.793 4.170 0.000 0.000 0.285 270 I C 0.297 176.705 176.117 0.484 0.000 1.021 270 I CA -0.293 61.224 61.300 0.363 0.000 1.091 270 I CB 1.917 40.085 38.000 0.279 0.000 1.242 270 I HN 0.771 nan 8.210 nan 0.000 0.439 271 A N 6.659 129.762 122.820 0.471 0.000 2.430 271 A HA 1.002 5.322 4.320 0.000 0.000 0.300 271 A C -1.326 176.502 177.584 0.407 0.000 1.124 271 A CA -0.487 51.846 52.037 0.495 0.000 0.766 271 A CB 1.755 21.155 19.000 0.666 0.000 1.328 271 A HN 0.547 nan 8.150 nan 0.000 0.424 272 L N -0.335 121.016 121.223 0.213 0.000 2.376 272 L HA 0.478 4.819 4.340 0.000 0.000 0.258 272 L C 0.049 176.603 176.870 -0.527 0.000 1.013 272 L CA -0.517 54.167 54.840 -0.259 0.000 0.822 272 L CB 1.980 43.864 42.059 -0.293 0.000 1.388 272 L HN 0.897 nan 8.230 nan 0.000 0.413 273 E N 0.319 119.744 120.200 -1.292 0.000 2.498 273 E HA 0.288 4.638 4.350 0.000 0.000 0.252 273 E C 0.392 176.816 176.600 -0.292 0.000 1.025 273 E CA 0.493 56.435 56.400 -0.764 0.000 0.938 273 E CB 0.584 29.848 29.700 -0.727 0.000 0.947 273 E HN 0.644 nan 8.360 nan 0.000 0.478 274 G N 3.312 112.113 108.800 0.003 0.000 2.928 274 G HA2 0.323 4.283 3.960 0.000 0.000 0.163 274 G HA3 0.323 4.283 3.960 0.000 0.000 0.163 274 G C -0.621 174.351 174.900 0.119 0.000 1.573 274 G CA -0.196 44.976 45.100 0.119 0.000 1.084 274 G HN 0.532 nan 8.290 nan 0.000 0.569 275 V N -0.598 119.415 119.914 0.165 0.000 3.040 275 V HA 0.646 4.766 4.120 0.000 0.000 0.312 275 V C -0.159 175.986 176.094 0.086 0.000 1.115 275 V CA -0.293 62.104 62.300 0.162 0.000 0.998 275 V CB 2.280 34.238 31.823 0.225 0.000 1.042 275 V HN 1.080 nan 8.190 nan 0.000 0.433 276 S N 2.446 118.194 115.700 0.080 0.000 2.593 276 S HA 0.369 4.839 4.470 0.000 0.000 0.297 276 S C 0.541 175.132 174.600 -0.015 0.000 1.112 276 S CA -0.456 57.733 58.200 -0.019 0.000 1.043 276 S CB 1.016 64.246 63.200 0.051 0.000 1.054 276 S HN 0.775 nan 8.310 nan 0.000 0.516 277 W N 1.525 122.762 121.300 -0.105 0.000 2.269 277 W HA -0.295 4.365 4.660 0.000 0.000 0.336 277 W C 2.708 178.991 176.519 -0.394 0.000 1.333 277 W CA 1.680 58.797 57.345 -0.380 0.000 1.299 277 W CB -0.650 28.673 29.460 -0.228 0.000 1.126 277 W HN 0.897 nan 8.180 nan 0.000 0.474 278 S N -0.518 115.236 115.700 0.091 0.000 2.603 278 S HA 0.402 4.872 4.470 0.000 0.000 0.220 278 S C 0.869 175.506 174.600 0.061 0.000 0.967 278 S CA 0.014 58.242 58.200 0.046 0.000 0.920 278 S CB -0.693 62.549 63.200 0.070 0.000 0.773 278 S HN 0.243 nan 8.310 nan 0.000 0.529 279 A N 3.013 125.881 122.820 0.080 0.000 2.531 279 A HA 0.364 4.684 4.320 0.000 0.000 0.236 279 A C -0.961 176.704 177.584 0.135 0.000 1.062 279 A CA -0.988 51.118 52.037 0.116 0.000 0.760 279 A CB -0.133 18.958 19.000 0.151 0.000 0.995 279 A HN 0.261 nan 8.150 nan 0.000 0.501 280 P HA -0.092 nan 4.420 nan 0.000 0.220 280 P C 0.334 177.737 177.300 0.170 0.000 1.148 280 P CA 1.448 64.632 63.100 0.139 0.000 0.803 280 P CB 0.121 31.880 31.700 0.098 0.000 0.782 281 D N -2.644 117.858 120.400 0.170 0.000 2.342 281 D HA -0.064 4.576 4.640 0.000 0.000 0.221 281 D C 1.525 177.858 176.300 0.056 0.000 1.101 281 D CA -0.475 53.617 54.000 0.152 0.000 0.837 281 D CB -1.038 39.933 40.800 0.284 0.000 0.938 281 D HN 0.137 nan 8.370 nan 0.000 0.508 282 Y N 1.694 121.952 120.300 -0.070 0.000 2.002 282 Y HA -0.318 4.232 4.550 0.000 0.000 0.268 282 Y C 1.467 177.171 175.900 -0.326 0.000 1.177 282 Y CA 1.917 59.867 58.100 -0.251 0.000 1.111 282 Y CB -0.641 37.551 38.460 -0.447 0.000 0.952 282 Y HN -0.107 nan 8.280 nan 0.000 0.491 283 F N -1.150 118.720 119.950 -0.134 0.000 2.234 283 F HA -0.142 4.385 4.527 0.000 0.000 0.299 283 F C 2.401 178.015 175.800 -0.310 0.000 1.087 283 F CA 1.205 59.047 58.000 -0.264 0.000 1.340 283 F CB -1.056 37.909 39.000 -0.058 0.000 1.031 283 F HN -0.098 nan 8.300 nan 0.000 0.500 284 V N -0.043 119.793 119.914 -0.131 0.000 2.515 284 V HA -0.265 3.855 4.120 0.000 0.000 0.250 284 V C 2.519 178.187 176.094 -0.709 0.000 1.058 284 V CA 1.616 63.739 62.300 -0.296 0.000 1.064 284 V CB -1.176 30.518 31.823 -0.214 0.000 0.675 284 V HN 0.367 nan 8.190 nan 0.000 0.461 285 A N -0.182 122.075 122.820 -0.938 0.000 1.873 285 A HA -0.088 4.232 4.320 0.000 0.000 0.215 285 A C 2.160 179.420 177.584 -0.540 0.000 1.186 285 A CA 1.400 52.649 52.037 -1.313 0.000 0.616 285 A CB -0.460 18.049 19.000 -0.819 0.000 0.823 285 A HN 0.480 nan 8.150 nan 0.000 0.442 286 L N -0.751 120.212 121.223 -0.435 0.000 2.191 286 L HA -0.194 4.146 4.340 0.000 0.000 0.212 286 L C 3.010 179.780 176.870 -0.165 0.000 1.103 286 L CA 0.898 55.575 54.840 -0.273 0.000 0.769 286 L CB -0.574 41.282 42.059 -0.338 0.000 0.908 286 L HN 0.479 nan 8.230 nan 0.000 0.438 287 A N -0.149 122.557 122.820 -0.190 0.000 1.872 287 A HA -0.155 4.165 4.320 0.000 0.000 0.214 287 A C 2.346 179.881 177.584 -0.080 0.000 1.187 287 A CA 2.076 54.044 52.037 -0.116 0.000 0.614 287 A CB -0.809 18.120 19.000 -0.118 0.000 0.826 287 A HN 0.345 nan 8.150 nan 0.000 0.442 288 T N -0.191 114.282 114.554 -0.136 0.000 2.833 288 T HA -0.177 4.174 4.350 0.000 0.000 0.269 288 T C 2.021 176.835 174.700 0.190 0.000 1.054 288 T CA 1.489 63.602 62.100 0.022 0.000 1.135 288 T CB -0.239 68.589 68.868 -0.066 0.000 0.869 288 T HN 0.647 nan 8.240 nan 0.000 0.466 289 Q N 0.965 120.846 119.800 0.135 0.000 2.050 289 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 289 Q C 2.540 178.533 176.000 -0.012 0.000 0.980 289 Q CA 1.569 57.347 55.803 -0.042 0.000 0.840 289 Q CB -0.346 28.270 28.738 -0.204 0.000 0.898 289 Q HN 0.533 nan 8.270 nan 0.000 0.424 290 A N 0.923 123.740 122.820 -0.005 0.000 1.978 290 A HA -0.155 4.165 4.320 0.000 0.000 0.220 290 A C 2.001 179.615 177.584 0.050 0.000 1.170 290 A CA 1.187 53.233 52.037 0.016 0.000 0.636 290 A CB -0.622 18.377 19.000 -0.000 0.000 0.810 290 A HN 0.526 nan 8.150 nan 0.000 0.448 291 I N -0.559 120.049 120.570 0.063 0.000 2.315 291 I HA -0.183 3.987 4.170 0.000 0.000 0.248 291 I C 2.227 178.414 176.117 0.118 0.000 1.117 291 I CA 1.042 62.392 61.300 0.084 0.000 1.404 291 I CB -0.170 37.883 38.000 0.089 0.000 1.071 291 I HN 0.175 nan 8.210 nan 0.000 0.419 292 V N 0.477 120.480 119.914 0.148 0.000 2.407 292 V HA 0.043 4.163 4.120 0.000 0.000 0.245 292 V C 1.407 177.607 176.094 0.176 0.000 1.041 292 V CA 1.185 63.584 62.300 0.165 0.000 1.040 292 V CB -1.199 30.756 31.823 0.219 0.000 0.671 292 V HN 0.693 nan 8.190 nan 0.000 0.455 293 G N 0.728 109.622 108.800 0.157 0.000 2.645 293 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 293 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 293 G C -0.450 174.638 174.900 0.312 0.000 1.331 293 G CA 0.077 45.290 45.100 0.189 0.000 0.890 293 G HN 0.466 nan 8.290 nan 0.000 0.572 294 N N -1.343 117.506 118.700 0.249 0.000 2.653 294 N HA 0.769 5.509 4.740 0.000 0.000 0.294 294 N C -1.116 174.362 175.510 -0.054 0.000 1.305 294 N CA 0.001 53.152 53.050 0.168 0.000 0.827 294 N CB 1.956 40.494 38.487 0.085 0.000 1.415 294 N HN 1.019 nan 8.380 nan 0.000 0.546 295 W N 0.175 121.093 121.300 -0.638 0.000 3.645 295 W HA 0.306 4.966 4.660 0.000 0.000 0.285 295 W C -2.061 174.176 176.519 -0.470 0.000 1.266 295 W CA -0.422 56.522 57.345 -0.669 0.000 1.212 295 W CB 1.111 29.872 29.460 -1.165 0.000 1.306 295 W HN 0.511 nan 8.180 nan 0.000 0.552 296 D N 3.052 122.750 120.400 -1.169 0.000 2.780 296 D HA 0.315 4.955 4.640 0.000 0.000 0.242 296 D C 0.925 176.194 176.300 -1.717 0.000 1.135 296 D CA -0.536 52.806 54.000 -1.098 0.000 0.859 296 D CB 1.877 42.353 40.800 -0.539 0.000 1.530 296 D HN 0.468 nan 8.370 nan 0.000 0.493 297 R N 2.728 122.314 120.500 -1.524 0.000 2.159 297 R HA -0.141 4.199 4.340 0.000 0.000 0.237 297 R C 1.186 177.205 176.300 -0.469 0.000 1.131 297 R CA 1.893 57.383 56.100 -1.016 0.000 0.982 297 R CB 0.001 30.062 30.300 -0.398 0.000 0.868 297 R HN 0.499 nan 8.270 nan 0.000 0.453 298 A N 0.466 123.044 122.820 -0.403 0.000 1.887 298 A HA 0.051 4.371 4.320 0.000 0.000 0.210 298 A C 1.875 179.335 177.584 -0.207 0.000 1.221 298 A CA 0.365 52.267 52.037 -0.225 0.000 0.635 298 A CB -0.005 18.896 19.000 -0.166 0.000 0.881 298 A HN 0.193 nan 8.150 nan 0.000 0.456 299 I N -0.829 119.589 120.570 -0.254 0.000 2.500 299 I HA 0.159 4.329 4.170 0.000 0.000 0.252 299 I C 1.663 177.675 176.117 -0.176 0.000 1.142 299 I CA 1.474 62.662 61.300 -0.186 0.000 1.451 299 I CB -1.872 36.028 38.000 -0.166 0.000 1.093 299 I HN 0.547 nan 8.210 nan 0.000 0.430 300 G N 1.292 109.913 108.800 -0.298 0.000 2.443 300 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 300 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 300 G C 0.584 175.422 174.900 -0.104 0.000 1.176 300 G CA 0.433 45.448 45.100 -0.142 0.000 1.074 300 G HN 0.246 nan 8.290 nan 0.000 0.577 301 T N -2.228 112.359 114.554 0.054 0.000 2.985 301 T HA 0.491 4.841 4.350 0.000 0.000 0.254 301 T C 2.341 177.060 174.700 0.032 0.000 1.021 301 T CA 1.662 63.809 62.100 0.079 0.000 0.957 301 T CB 0.683 69.644 68.868 0.155 0.000 1.047 301 T HN 2.804 nan 8.240 nan 0.000 0.511 302 G N 1.019 109.826 108.800 0.012 0.000 2.153 302 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 302 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 302 G C 0.095 175.010 174.900 0.024 0.000 0.994 302 G CA 0.389 45.493 45.100 0.008 0.000 0.698 302 G HN 0.768 nan 8.290 nan 0.000 0.521 303 T N -0.903 113.674 114.554 0.038 0.000 2.887 303 T HA 0.479 4.829 4.350 0.000 0.000 0.288 303 T C 1.040 175.764 174.700 0.040 0.000 1.021 303 T CA 0.137 62.262 62.100 0.042 0.000 1.000 303 T CB 1.686 70.587 68.868 0.055 0.000 1.034 303 T HN 0.181 nan 8.240 nan 0.000 0.467 304 N N 1.111 119.831 118.700 0.034 0.000 2.309 304 N HA -0.040 4.700 4.740 0.000 0.000 0.182 304 N C -0.047 175.485 175.510 0.037 0.000 1.018 304 N CA 0.625 53.694 53.050 0.031 0.000 0.876 304 N CB 0.339 38.841 38.487 0.025 0.000 0.972 304 N HN 0.371 nan 8.380 nan 0.000 0.434 305 S N 0.869 116.593 115.700 0.041 0.000 2.659 305 S HA 0.459 4.929 4.470 0.000 0.000 0.312 305 S C -2.683 171.949 174.600 0.054 0.000 1.114 305 S CA -1.087 57.139 58.200 0.042 0.000 1.063 305 S CB 2.025 65.246 63.200 0.034 0.000 0.996 305 S HN 0.134 nan 8.310 nan 0.000 0.478 306 P HA 0.320 nan 4.420 nan 0.000 0.282 306 P C -0.118 177.216 177.300 0.056 0.000 1.249 306 P CA -0.574 62.573 63.100 0.078 0.000 0.806 306 P CB 0.697 32.453 31.700 0.093 0.000 0.984 307 S N 2.501 118.240 115.700 0.065 0.000 2.608 307 S HA 0.222 4.692 4.470 0.000 0.000 0.261 307 S C -1.658 172.947 174.600 0.008 0.000 1.314 307 S CA -0.738 57.488 58.200 0.044 0.000 0.992 307 S CB -0.237 63.001 63.200 0.064 0.000 0.935 307 S HN 0.223 nan 8.310 nan 0.000 0.564 308 P HA -0.074 nan 4.420 nan 0.000 0.216 308 P C 1.690 178.944 177.300 -0.076 0.000 1.150 308 P CA 0.518 63.596 63.100 -0.035 0.000 0.837 308 P CB -0.063 31.620 31.700 -0.029 0.000 0.786 309 L N -0.146 121.025 121.223 -0.086 0.000 2.017 309 L HA -0.114 4.226 4.340 0.000 0.000 0.208 309 L C 2.222 178.993 176.870 -0.165 0.000 1.073 309 L CA 2.247 56.994 54.840 -0.156 0.000 0.745 309 L CB -1.559 40.371 42.059 -0.214 0.000 0.894 309 L HN -0.111 nan 8.230 nan 0.000 0.432 310 A N -0.991 121.786 122.820 -0.071 0.000 1.908 310 A HA -0.150 4.170 4.320 0.000 0.000 0.218 310 A C 2.273 179.640 177.584 -0.360 0.000 1.181 310 A CA 2.088 53.990 52.037 -0.226 0.000 0.627 310 A CB -1.170 17.844 19.000 0.024 0.000 0.818 310 A HN 0.346 nan 8.150 nan 0.000 0.445 311 V N -0.275 119.543 119.914 -0.160 0.000 2.307 311 V HA -0.227 3.893 4.120 0.000 0.000 0.245 311 V C 3.072 179.068 176.094 -0.163 0.000 1.045 311 V CA 1.931 64.163 62.300 -0.113 0.000 1.024 311 V CB -1.215 30.576 31.823 -0.052 0.000 0.651 311 V HN 0.625 nan 8.190 nan 0.000 0.449 312 A N 0.110 122.823 122.820 -0.179 0.000 1.877 312 A HA -0.164 4.156 4.320 0.000 0.000 0.216 312 A C 2.454 179.884 177.584 -0.257 0.000 1.186 312 A CA 2.185 54.117 52.037 -0.174 0.000 0.620 312 A CB -0.963 17.941 19.000 -0.159 0.000 0.822 312 A HN 0.601 nan 8.150 nan 0.000 0.443 313 A N 0.133 122.690 122.820 -0.439 0.000 1.997 313 A HA -0.171 4.149 4.320 0.000 0.000 0.221 313 A C 2.443 179.664 177.584 -0.606 0.000 1.172 313 A CA 2.681 54.308 52.037 -0.683 0.000 0.645 313 A CB -0.816 17.414 19.000 -1.283 0.000 0.813 313 A HN 1.118 nan 8.150 nan 0.000 0.454 314 S N -1.403 114.041 115.700 -0.426 0.000 2.486 314 S HA 0.121 4.591 4.470 0.000 0.000 0.220 314 S C 0.918 175.544 174.600 0.044 0.000 1.011 314 S CA -0.150 58.068 58.200 0.030 0.000 0.921 314 S CB -0.211 63.142 63.200 0.254 0.000 0.785 314 S HN 0.653 nan 8.310 nan 0.000 0.517 315 Q N 2.610 122.394 119.800 -0.028 0.000 2.492 315 Q HA 0.141 4.481 4.340 0.000 0.000 0.238 315 Q C -0.133 175.875 176.000 0.013 0.000 1.045 315 Q CA 0.070 55.872 55.803 -0.002 0.000 0.934 315 Q CB 0.093 28.817 28.738 -0.025 0.000 1.276 315 Q HN 0.692 nan 8.270 nan 0.000 0.521 316 N N 0.213 118.924 118.700 0.018 0.000 2.777 316 N HA -0.314 4.426 4.740 0.000 0.000 0.290 316 N C 0.449 175.983 175.510 0.039 0.000 1.040 316 N CA 0.730 53.794 53.050 0.022 0.000 0.819 316 N CB -1.402 37.091 38.487 0.010 0.000 0.952 316 N HN 1.021 nan 8.380 nan 0.000 0.584 317 G N -0.386 108.448 108.800 0.056 0.000 2.284 317 G HA2 -0.207 3.753 3.960 0.000 0.000 0.247 317 G HA3 -0.207 3.753 3.960 0.000 0.000 0.247 317 G C 0.063 175.047 174.900 0.141 0.000 1.012 317 G CA 1.171 46.316 45.100 0.077 0.000 0.618 317 G HN 2.534 nan 8.290 nan 0.000 0.521 318 S N -2.349 113.440 115.700 0.148 0.000 2.922 318 S HA -0.027 4.443 4.470 0.000 0.000 0.854 318 S C 0.221 174.925 174.600 0.174 0.000 0.921 318 S CA 0.493 58.820 58.200 0.211 0.000 1.418 318 S CB -1.133 62.279 63.200 0.353 0.000 1.015 318 S HN 1.381 nan 8.310 nan 0.000 0.230 319 L N 1.749 122.949 121.223 -0.037 0.000 2.693 319 L HA 0.705 5.045 4.340 0.000 0.000 0.235 319 L C 1.045 177.566 176.870 -0.582 0.000 1.127 319 L CA 0.614 55.356 54.840 -0.162 0.000 0.914 319 L CB -0.057 41.909 42.059 -0.156 0.000 1.193 319 L HN 1.209 nan 8.230 nan 0.000 0.502 320 A N -1.044 121.322 122.820 -0.757 0.000 2.452 320 A HA 0.323 4.643 4.320 0.000 0.000 0.294 320 A C -0.474 177.043 177.584 -0.113 0.000 1.010 320 A CA -0.570 50.984 52.037 -0.805 0.000 0.613 320 A CB 0.370 19.228 19.000 -0.237 0.000 1.363 320 A HN -0.104 nan 8.150 nan 0.000 0.463 321 N N 0.117 118.805 118.700 -0.020 0.000 2.305 321 N HA 0.146 4.886 4.740 0.000 0.000 0.179 321 N C 0.448 175.891 175.510 -0.112 0.000 1.019 321 N CA 1.655 54.708 53.050 0.005 0.000 0.869 321 N CB 0.152 38.632 38.487 -0.011 0.000 1.000 321 N HN 1.262 nan 8.380 nan 0.000 0.431 322 S N -1.049 114.642 115.700 -0.015 0.000 2.565 322 S HA 0.494 4.964 4.470 0.000 0.000 0.274 322 S C -1.689 172.974 174.600 0.105 0.000 1.144 322 S CA -1.040 57.140 58.200 -0.034 0.000 0.849 322 S CB 0.925 64.047 63.200 -0.130 0.000 1.103 322 S HN 0.214 nan 8.310 nan 0.000 0.455 323 Y N 0.102 120.515 120.300 0.187 0.000 2.524 323 Y HA 0.871 5.421 4.550 0.000 0.000 0.347 323 Y C -0.845 175.155 175.900 0.168 0.000 1.005 323 Y CA -1.633 56.534 58.100 0.112 0.000 1.025 323 Y CB 1.681 40.189 38.460 0.081 0.000 1.275 323 Y HN 1.036 nan 8.280 nan 0.000 0.460 324 M N 3.315 123.210 119.600 0.491 0.000 2.238 324 M HA 0.527 5.008 4.480 0.000 0.000 0.278 324 M C -1.697 174.833 176.300 0.384 0.000 1.040 324 M CA -0.312 55.243 55.300 0.426 0.000 0.969 324 M CB 1.992 34.836 32.600 0.406 0.000 1.694 324 M HN 0.828 nan 8.290 nan 0.000 0.472 325 S N 4.441 120.279 115.700 0.229 0.000 2.564 325 S HA 0.636 5.106 4.470 0.000 0.000 0.278 325 S C -0.801 173.803 174.600 0.006 0.000 1.333 325 S CA -0.267 57.922 58.200 -0.018 0.000 1.048 325 S CB 0.300 63.425 63.200 -0.125 0.000 0.900 325 S HN 0.506 nan 8.310 nan 0.000 0.505 326 F N -0.462 119.397 119.950 -0.151 0.000 2.599 326 F HA 0.822 5.349 4.527 0.000 0.000 0.311 326 F C -0.405 175.221 175.800 -0.291 0.000 1.076 326 F CA -1.200 56.711 58.000 -0.148 0.000 0.937 326 F CB 1.581 40.568 39.000 -0.021 0.000 1.282 326 F HN 0.386 nan 8.300 nan 0.000 0.460 327 S N 1.597 117.352 115.700 0.092 0.000 2.423 327 S HA 0.435 4.905 4.470 0.000 0.000 0.213 327 S C -1.254 173.367 174.600 0.034 0.000 1.131 327 S CA -0.282 57.940 58.200 0.038 0.000 1.155 327 S CB 0.396 63.542 63.200 -0.090 0.000 1.202 327 S HN 0.901 nan 8.310 nan 0.000 0.441 328 T N 3.633 118.223 114.554 0.059 0.000 2.889 328 T HA 0.589 4.939 4.350 0.000 0.000 0.291 328 T C -0.242 174.224 174.700 -0.391 0.000 0.995 328 T CA -0.128 61.856 62.100 -0.193 0.000 1.092 328 T CB 1.306 70.059 68.868 -0.191 0.000 0.954 328 T HN 0.491 nan 8.240 nan 0.000 0.506 329 S N 1.258 116.475 115.700 -0.805 0.000 2.548 329 S HA 0.749 5.219 4.470 0.000 0.000 0.286 329 S C -1.575 172.086 174.600 -1.564 0.000 1.098 329 S CA -0.636 56.889 58.200 -1.127 0.000 0.930 329 S CB 0.929 63.324 63.200 -1.342 0.000 1.070 329 S HN 0.570 nan 8.310 nan 0.000 0.480 330 Y N -0.315 119.581 120.300 -0.673 0.000 2.638 330 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 330 Y C 1.023 176.823 175.900 -0.166 0.000 1.084 330 Y CA -0.988 56.937 58.100 -0.292 0.000 1.068 330 Y CB 0.793 39.212 38.460 -0.069 0.000 1.294 330 Y HN 0.688 nan 8.280 nan 0.000 0.480 331 A N 0.049 123.104 122.820 0.390 0.000 1.933 331 A HA -0.157 4.163 4.320 0.000 0.000 0.218 331 A C 0.959 178.653 177.584 0.184 0.000 1.175 331 A CA 2.308 54.553 52.037 0.347 0.000 0.628 331 A CB -0.690 18.487 19.000 0.295 0.000 0.814 331 A HN 0.806 nan 8.150 nan 0.000 0.444 332 D N -2.689 117.799 120.400 0.148 0.000 2.431 332 D HA 0.376 5.016 4.640 0.000 0.000 0.213 332 D C 0.370 176.738 176.300 0.113 0.000 1.130 332 D CA 0.580 54.642 54.000 0.103 0.000 0.834 332 D CB 0.266 41.104 40.800 0.063 0.000 0.985 332 D HN 0.193 nan 8.370 nan 0.000 0.504 333 S N -1.804 113.988 115.700 0.153 0.000 2.724 333 S HA 0.780 5.250 4.470 0.000 0.000 0.278 333 S C -1.402 173.329 174.600 0.219 0.000 1.190 333 S CA -0.256 58.073 58.200 0.214 0.000 0.860 333 S CB 1.230 64.588 63.200 0.263 0.000 1.206 333 S HN 0.497 nan 8.310 nan 0.000 0.507 334 G N 0.416 109.394 108.800 0.297 0.000 2.579 334 G HA2 0.540 4.500 3.960 0.000 0.000 0.292 334 G HA3 0.540 4.500 3.960 0.000 0.000 0.292 334 G C -2.393 172.678 174.900 0.285 0.000 1.484 334 G CA -0.636 44.581 45.100 0.195 0.000 0.813 334 G HN 0.699 nan 8.290 nan 0.000 0.515 335 L N -0.099 121.285 121.223 0.268 0.000 2.365 335 L HA 0.754 5.094 4.340 0.000 0.000 0.273 335 L C -1.279 175.864 176.870 0.456 0.000 1.000 335 L CA -0.712 54.360 54.840 0.388 0.000 0.819 335 L CB 2.733 45.032 42.059 0.399 0.000 1.284 335 L HN 0.702 nan 8.230 nan 0.000 0.418 336 W N 2.791 124.179 121.300 0.147 0.000 3.097 336 W HA 0.669 5.329 4.660 0.000 0.000 0.335 336 W C -0.285 176.001 176.519 -0.388 0.000 1.114 336 W CA -0.010 57.267 57.345 -0.114 0.000 1.231 336 W CB 2.045 31.480 29.460 -0.041 0.000 1.388 336 W HN 0.634 nan 8.180 nan 0.000 0.485 337 G N 3.253 111.329 108.800 -1.207 0.000 2.364 337 G HA2 0.444 4.404 3.960 0.000 0.000 0.286 337 G HA3 0.444 4.404 3.960 0.000 0.000 0.286 337 G C -2.102 172.255 174.900 -0.904 0.000 1.241 337 G CA -1.011 43.602 45.100 -0.812 0.000 0.887 337 G HN 0.516 nan 8.290 nan 0.000 0.484 338 M N -0.036 119.516 119.600 -0.079 0.000 2.535 338 M HA 0.793 5.273 4.480 0.000 0.000 0.314 338 M C -1.940 174.674 176.300 0.524 0.000 1.153 338 M CA -1.131 54.267 55.300 0.163 0.000 0.924 338 M CB 2.021 34.672 32.600 0.084 0.000 1.710 338 M HN 0.656 nan 8.290 nan 0.000 0.451 339 Y N 5.180 125.728 120.300 0.414 0.000 2.326 339 Y HA 0.748 5.298 4.550 0.000 0.000 0.331 339 Y C -1.685 174.348 175.900 0.222 0.000 0.962 339 Y CA -1.210 57.096 58.100 0.344 0.000 1.167 339 Y CB 0.816 39.520 38.460 0.406 0.000 1.148 339 Y HN 0.693 nan 8.280 nan 0.000 0.463 340 I N 6.102 126.471 120.570 -0.335 0.000 2.648 340 I HA 0.636 4.806 4.170 0.000 0.000 0.304 340 I C -1.001 174.777 176.117 -0.564 0.000 1.009 340 I CA -1.378 59.732 61.300 -0.317 0.000 1.114 340 I CB 2.007 39.922 38.000 -0.143 0.000 1.293 340 I HN 0.294 nan 8.210 nan 0.000 0.449 341 V N 2.719 122.399 119.914 -0.391 0.000 2.524 341 V HA 0.431 4.551 4.120 0.000 0.000 0.297 341 V C -0.058 175.894 176.094 -0.236 0.000 1.035 341 V CA -0.454 61.586 62.300 -0.435 0.000 0.867 341 V CB 1.760 33.346 31.823 -0.394 0.000 1.004 341 V HN 0.937 nan 8.190 nan 0.000 0.426 342 T N -0.089 114.347 114.554 -0.197 0.000 2.942 342 T HA 0.496 4.846 4.350 0.000 0.000 0.289 342 T C -0.693 174.065 174.700 0.096 0.000 1.044 342 T CA -0.693 61.413 62.100 0.011 0.000 1.023 342 T CB 2.141 71.027 68.868 0.031 0.000 1.123 342 T HN 0.535 nan 8.240 nan 0.000 0.512 343 D N 0.859 121.471 120.400 0.352 0.000 2.325 343 D HA 0.201 4.841 4.640 0.000 0.000 0.251 343 D C 0.909 177.206 176.300 -0.004 0.000 1.196 343 D CA -0.131 53.900 54.000 0.052 0.000 0.866 343 D CB 1.294 41.999 40.800 -0.158 0.000 1.101 343 D HN 0.569 nan 8.370 nan 0.000 0.476 344 S N 3.315 118.999 115.700 -0.026 0.000 2.469 344 S HA -0.098 4.372 4.470 0.000 0.000 0.238 344 S C 1.227 175.801 174.600 -0.044 0.000 0.998 344 S CA 0.649 58.830 58.200 -0.030 0.000 0.957 344 S CB 0.106 63.286 63.200 -0.033 0.000 0.764 344 S HN 0.561 nan 8.310 nan 0.000 0.514 345 N N -0.178 118.481 118.700 -0.068 0.000 2.197 345 N HA 0.145 4.885 4.740 0.000 0.000 0.201 345 N C 1.075 176.518 175.510 -0.111 0.000 1.148 345 N CA 0.279 53.285 53.050 -0.074 0.000 0.883 345 N CB 0.524 38.974 38.487 -0.063 0.000 1.012 345 N HN 0.203 nan 8.380 nan 0.000 0.507 346 E N -0.127 119.958 120.200 -0.191 0.000 2.391 346 E HA 0.169 4.519 4.350 0.000 0.000 0.206 346 E C -0.393 176.036 176.600 -0.284 0.000 0.851 346 E CA 0.484 56.712 56.400 -0.287 0.000 1.059 346 E CB 0.356 29.788 29.700 -0.445 0.000 1.065 346 E HN 0.368 nan 8.360 nan 0.000 0.512 347 H N -0.065 118.991 119.070 -0.024 0.000 2.458 347 H HA 0.335 4.891 4.556 0.000 0.000 0.330 347 H C -0.175 175.131 175.328 -0.037 0.000 1.111 347 H CA -0.724 55.309 56.048 -0.026 0.000 1.245 347 H CB 0.872 30.621 29.762 -0.022 0.000 1.456 347 H HN -0.107 nan 8.280 nan 0.000 0.488 348 N N 3.344 122.106 118.700 0.103 0.000 2.469 348 N HA -0.012 4.729 4.740 0.000 0.000 0.239 348 N C 0.770 176.283 175.510 0.005 0.000 1.053 348 N CA 0.021 53.085 53.050 0.023 0.000 0.937 348 N CB 0.939 39.425 38.487 -0.001 0.000 1.163 348 N HN 0.412 nan 8.380 nan 0.000 0.509 349 V N 4.537 124.445 119.914 -0.010 0.000 2.453 349 V HA -0.236 3.884 4.120 0.000 0.000 0.252 349 V C 2.573 178.631 176.094 -0.059 0.000 1.068 349 V CA 1.716 63.996 62.300 -0.034 0.000 1.070 349 V CB -0.591 31.217 31.823 -0.024 0.000 0.664 349 V HN 0.679 nan 8.190 nan 0.000 0.461 350 R N -0.265 120.187 120.500 -0.080 0.000 2.096 350 R HA -0.120 4.220 4.340 0.000 0.000 0.235 350 R C 2.259 178.523 176.300 -0.060 0.000 1.127 350 R CA 1.397 57.430 56.100 -0.112 0.000 0.968 350 R CB -0.205 29.987 30.300 -0.180 0.000 0.861 350 R HN 0.469 nan 8.270 nan 0.000 0.440 351 L N 0.235 121.427 121.223 -0.052 0.000 2.017 351 L HA -0.202 4.138 4.340 0.000 0.000 0.208 351 L C 2.500 179.323 176.870 -0.078 0.000 1.073 351 L CA 0.916 55.728 54.840 -0.047 0.000 0.745 351 L CB -0.463 41.576 42.059 -0.034 0.000 0.894 351 L HN 0.268 nan 8.230 nan 0.000 0.432 352 I N -0.545 119.966 120.570 -0.098 0.000 2.315 352 I HA -0.194 3.976 4.170 0.000 0.000 0.248 352 I C 2.256 178.275 176.117 -0.163 0.000 1.117 352 I CA 1.314 62.529 61.300 -0.142 0.000 1.404 352 I CB -0.114 37.799 38.000 -0.145 0.000 1.071 352 I HN -0.115 nan 8.210 nan 0.000 0.419 353 V N 1.582 121.423 119.914 -0.121 0.000 2.407 353 V HA -0.285 3.835 4.120 0.000 0.000 0.248 353 V C 2.359 178.378 176.094 -0.124 0.000 1.055 353 V CA 1.992 64.218 62.300 -0.123 0.000 1.049 353 V CB -1.113 30.688 31.823 -0.037 0.000 0.662 353 V HN 0.477 nan 8.190 nan 0.000 0.455 354 N N 0.079 118.742 118.700 -0.061 0.000 2.069 354 N HA -0.160 4.580 4.740 0.000 0.000 0.191 354 N C 1.841 177.271 175.510 -0.132 0.000 1.031 354 N CA 1.365 54.386 53.050 -0.048 0.000 0.852 354 N CB -0.330 38.154 38.487 -0.007 0.000 1.018 354 N HN 0.471 nan 8.380 nan 0.000 0.423 355 E N 0.897 120.998 120.200 -0.164 0.000 2.110 355 E HA -0.078 4.272 4.350 0.000 0.000 0.193 355 E C 2.236 178.651 176.600 -0.308 0.000 0.988 355 E CA 0.428 56.704 56.400 -0.206 0.000 0.804 355 E CB -0.259 29.313 29.700 -0.213 0.000 0.745 355 E HN 0.457 nan 8.360 nan 0.000 0.458 356 I N 0.796 121.116 120.570 -0.416 0.000 2.252 356 I HA -0.257 3.913 4.170 0.000 0.000 0.245 356 I C 2.466 178.123 176.117 -0.767 0.000 1.102 356 I CA 0.820 61.721 61.300 -0.665 0.000 1.385 356 I CB -0.246 37.309 38.000 -0.742 0.000 1.064 356 I HN 0.050 nan 8.210 nan 0.000 0.414 357 L N 0.570 121.484 121.223 -0.515 0.000 2.046 357 L HA -0.229 4.111 4.340 0.000 0.000 0.208 357 L C 2.618 179.399 176.870 -0.148 0.000 1.077 357 L CA 1.398 56.050 54.840 -0.312 0.000 0.747 357 L CB -0.621 41.356 42.059 -0.136 0.000 0.896 357 L HN 0.249 nan 8.230 nan 0.000 0.432 358 K N 0.389 120.698 120.400 -0.153 0.000 2.152 358 K HA -0.264 4.056 4.320 0.000 0.000 0.206 358 K C 2.007 178.575 176.600 -0.054 0.000 1.048 358 K CA 1.695 57.932 56.287 -0.083 0.000 0.933 358 K CB 0.130 32.575 32.500 -0.092 0.000 0.721 358 K HN 0.122 nan 8.250 nan 0.000 0.447 359 E N -0.313 119.817 120.200 -0.116 0.000 2.107 359 E HA -0.145 4.205 4.350 0.000 0.000 0.191 359 E C 1.490 178.187 176.600 0.161 0.000 0.982 359 E CA 1.185 57.565 56.400 -0.034 0.000 0.809 359 E CB -0.142 29.482 29.700 -0.127 0.000 0.756 359 E HN 0.335 nan 8.360 nan 0.000 0.459 360 W N 1.444 122.751 121.300 0.011 0.000 2.388 360 W HA -0.019 4.642 4.660 0.000 0.000 0.294 360 W C 1.858 178.387 176.519 0.016 0.000 1.212 360 W CA 0.985 58.360 57.345 0.050 0.000 1.271 360 W CB -0.674 28.826 29.460 0.067 0.000 1.126 360 W HN 0.175 nan 8.180 nan 0.000 0.535 361 K N 0.028 120.560 120.400 0.221 0.000 2.097 361 K HA -0.176 4.144 4.320 0.000 0.000 0.206 361 K C 2.067 178.717 176.600 0.083 0.000 1.049 361 K CA 1.385 57.739 56.287 0.111 0.000 0.933 361 K CB -0.418 32.117 32.500 0.058 0.000 0.717 361 K HN 0.062 nan 8.250 nan 0.000 0.442 362 R N 1.492 122.042 120.500 0.083 0.000 2.091 362 R HA -0.116 4.224 4.340 0.000 0.000 0.238 362 R C 2.216 178.560 176.300 0.074 0.000 1.136 362 R CA 1.297 57.434 56.100 0.062 0.000 0.959 362 R CB -0.220 30.110 30.300 0.051 0.000 0.856 362 R HN 0.137 nan 8.270 nan 0.000 0.437 363 I N 0.790 121.428 120.570 0.113 0.000 2.179 363 I HA -0.286 3.884 4.170 0.000 0.000 0.242 363 I C 2.340 178.500 176.117 0.072 0.000 1.088 363 I CA 1.463 62.827 61.300 0.106 0.000 1.357 363 I CB -0.305 37.787 38.000 0.154 0.000 1.051 363 I HN 0.209 nan 8.210 nan 0.000 0.409 364 K N 0.661 121.100 120.400 0.065 0.000 2.103 364 K HA -0.171 4.149 4.320 0.000 0.000 0.207 364 K C 2.121 178.733 176.600 0.021 0.000 1.048 364 K CA 1.894 58.197 56.287 0.026 0.000 0.930 364 K CB -0.208 32.300 32.500 0.012 0.000 0.716 364 K HN 0.394 nan 8.250 nan 0.000 0.444 365 S N -0.884 114.832 115.700 0.028 0.000 2.607 365 S HA 0.057 4.527 4.470 0.000 0.000 0.224 365 S C 1.413 176.024 174.600 0.019 0.000 0.969 365 S CA 0.682 58.893 58.200 0.018 0.000 0.927 365 S CB 0.237 63.447 63.200 0.017 0.000 0.772 365 S HN 0.475 nan 8.310 nan 0.000 0.533 366 G N 1.074 109.890 108.800 0.027 0.000 2.225 366 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 366 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 366 G C 0.324 175.239 174.900 0.026 0.000 0.988 366 G CA 0.279 45.394 45.100 0.026 0.000 0.625 366 G HN 0.516 nan 8.290 nan 0.000 0.527 367 K N 1.402 121.818 120.400 0.026 0.000 3.256 367 K HA 0.384 4.705 4.320 0.000 0.000 0.285 367 K C 0.898 177.515 176.600 0.029 0.000 1.086 367 K CA 0.533 56.834 56.287 0.023 0.000 1.125 367 K CB -0.875 31.637 32.500 0.020 0.000 1.292 367 K HN 0.773 nan 8.250 nan 0.000 0.312 368 I N -2.875 117.713 120.570 0.031 0.000 2.689 368 I HA 0.509 4.679 4.170 0.000 0.000 0.299 368 I C -0.032 176.100 176.117 0.026 0.000 1.059 368 I CA -1.074 60.246 61.300 0.034 0.000 1.055 368 I CB 2.284 40.311 38.000 0.044 0.000 1.243 368 I HN 0.024 nan 8.210 nan 0.000 0.425 369 S N 2.349 118.064 115.700 0.025 0.000 2.646 369 S HA 0.286 4.756 4.470 0.000 0.000 0.276 369 S C 0.417 175.027 174.600 0.017 0.000 1.222 369 S CA -0.465 57.746 58.200 0.019 0.000 1.014 369 S CB 1.606 64.817 63.200 0.018 0.000 0.991 369 S HN 0.715 nan 8.310 nan 0.000 0.533 370 D N 1.646 122.055 120.400 0.014 0.000 2.123 370 D HA -0.084 4.556 4.640 0.000 0.000 0.196 370 D C 2.244 178.550 176.300 0.011 0.000 0.992 370 D CA 1.855 55.862 54.000 0.011 0.000 0.833 370 D CB -0.895 39.910 40.800 0.009 0.000 0.954 370 D HN 0.728 nan 8.370 nan 0.000 0.455 371 A N 1.533 124.361 122.820 0.013 0.000 1.917 371 A HA -0.251 4.069 4.320 0.000 0.000 0.219 371 A C 2.049 179.643 177.584 0.016 0.000 1.182 371 A CA 2.165 54.210 52.037 0.014 0.000 0.633 371 A CB -0.695 18.314 19.000 0.015 0.000 0.819 371 A HN 0.499 nan 8.150 nan 0.000 0.448 372 E N -0.540 119.672 120.200 0.020 0.000 2.285 372 E HA -0.018 4.332 4.350 0.000 0.000 0.194 372 E C 1.601 178.213 176.600 0.021 0.000 0.997 372 E CA 1.012 57.427 56.400 0.025 0.000 0.845 372 E CB -0.353 29.367 29.700 0.033 0.000 0.782 372 E HN 0.302 nan 8.360 nan 0.000 0.491 373 V N 2.072 121.995 119.914 0.015 0.000 2.323 373 V HA -0.258 3.862 4.120 0.000 0.000 0.244 373 V C 1.879 177.970 176.094 -0.005 0.000 1.041 373 V CA 2.258 64.562 62.300 0.006 0.000 1.025 373 V CB -0.813 31.012 31.823 0.004 0.000 0.656 373 V HN 0.333 nan 8.190 nan 0.000 0.451 374 N N -0.394 118.303 118.700 -0.004 0.000 2.149 374 N HA -0.199 4.541 4.740 0.000 0.000 0.188 374 N C 2.097 177.602 175.510 -0.009 0.000 1.019 374 N CA 1.143 54.186 53.050 -0.011 0.000 0.857 374 N CB -0.170 38.315 38.487 -0.003 0.000 0.997 374 N HN 0.324 nan 8.380 nan 0.000 0.426 375 R N 0.682 121.184 120.500 0.003 0.000 2.073 375 R HA -0.071 4.269 4.340 0.000 0.000 0.234 375 R C 2.228 178.529 176.300 0.003 0.000 1.134 375 R CA 1.326 57.430 56.100 0.008 0.000 0.952 375 R CB -0.243 30.068 30.300 0.018 0.000 0.850 375 R HN 0.217 nan 8.270 nan 0.000 0.433 376 A N 1.348 124.170 122.820 0.002 0.000 1.877 376 A HA -0.183 4.137 4.320 0.000 0.000 0.216 376 A C 1.971 179.540 177.584 -0.026 0.000 1.186 376 A CA 1.450 53.486 52.037 -0.003 0.000 0.620 376 A CB -0.328 18.673 19.000 0.001 0.000 0.822 376 A HN 0.251 nan 8.150 nan 0.000 0.443 377 K N -0.346 120.029 120.400 -0.042 0.000 2.063 377 K HA -0.136 4.184 4.320 0.000 0.000 0.208 377 K C 2.312 178.860 176.600 -0.088 0.000 1.048 377 K CA 1.217 57.456 56.287 -0.079 0.000 0.928 377 K CB -0.355 32.087 32.500 -0.096 0.000 0.713 377 K HN 0.465 nan 8.250 nan 0.000 0.442 378 A N 1.372 124.159 122.820 -0.055 0.000 1.873 378 A HA -0.241 4.080 4.320 0.000 0.000 0.215 378 A C 2.168 179.741 177.584 -0.018 0.000 1.186 378 A CA 1.471 53.487 52.037 -0.036 0.000 0.616 378 A CB -0.544 18.451 19.000 -0.009 0.000 0.823 378 A HN 0.350 nan 8.150 nan 0.000 0.442 379 Q N -1.007 118.788 119.800 -0.009 0.000 2.030 379 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 379 Q C 2.039 178.039 176.000 0.000 0.000 0.986 379 Q CA 1.837 57.642 55.803 0.004 0.000 0.843 379 Q CB -0.282 28.462 28.738 0.010 0.000 0.904 379 Q HN 0.513 nan 8.270 nan 0.000 0.420 380 L N 1.288 122.503 121.223 -0.013 0.000 2.012 380 L HA -0.216 4.124 4.340 0.000 0.000 0.210 380 L C 1.978 178.841 176.870 -0.011 0.000 1.073 380 L CA 1.972 56.806 54.840 -0.010 0.000 0.748 380 L CB -0.568 41.476 42.059 -0.026 0.000 0.891 380 L HN 0.127 nan 8.230 nan 0.000 0.431 381 K N -0.836 119.530 120.400 -0.057 0.000 2.063 381 K HA -0.153 4.167 4.320 0.000 0.000 0.208 381 K C 2.028 178.639 176.600 0.017 0.000 1.048 381 K CA 1.447 57.694 56.287 -0.067 0.000 0.928 381 K CB -0.353 32.049 32.500 -0.164 0.000 0.713 381 K HN 0.507 nan 8.250 nan 0.000 0.442 382 A N 1.376 124.211 122.820 0.024 0.000 1.898 382 A HA -0.095 4.225 4.320 0.000 0.000 0.216 382 A C 2.360 179.969 177.584 0.043 0.000 1.181 382 A CA 1.760 53.823 52.037 0.042 0.000 0.620 382 A CB -0.648 18.372 19.000 0.034 0.000 0.819 382 A HN 0.340 nan 8.150 nan 0.000 0.442 383 A N -0.399 122.444 122.820 0.037 0.000 1.940 383 A HA -0.058 4.262 4.320 0.000 0.000 0.219 383 A C 2.116 179.736 177.584 0.061 0.000 1.176 383 A CA 1.644 53.708 52.037 0.044 0.000 0.631 383 A CB -0.524 18.500 19.000 0.040 0.000 0.814 383 A HN 0.477 nan 8.150 nan 0.000 0.446 384 L N -1.612 119.656 121.223 0.075 0.000 2.307 384 L HA 0.075 4.415 4.340 0.000 0.000 0.211 384 L C 2.110 179.034 176.870 0.090 0.000 1.099 384 L CA 0.477 55.380 54.840 0.105 0.000 0.816 384 L CB -0.099 42.050 42.059 0.150 0.000 0.952 384 L HN 0.330 nan 8.230 nan 0.000 0.455 385 L N -1.829 119.442 121.223 0.080 0.000 2.526 385 L HA 0.081 4.421 4.340 0.000 0.000 0.210 385 L C 2.045 178.951 176.870 0.060 0.000 1.048 385 L CA 0.102 54.990 54.840 0.080 0.000 0.852 385 L CB -0.129 42.000 42.059 0.117 0.000 1.128 385 L HN 0.048 nan 8.230 nan 0.000 0.482 386 L N 0.399 121.657 121.223 0.058 0.000 2.275 386 L HA -0.112 4.228 4.340 0.000 0.000 0.215 386 L C 2.544 179.432 176.870 0.031 0.000 1.119 386 L CA 1.278 56.143 54.840 0.042 0.000 0.790 386 L CB -0.468 41.615 42.059 0.041 0.000 0.919 386 L HN 0.368 nan 8.230 nan 0.000 0.443 387 S N -0.582 115.139 115.700 0.034 0.000 2.527 387 S HA 0.033 4.503 4.470 0.000 0.000 0.222 387 S C 1.051 175.663 174.600 0.020 0.000 0.985 387 S CA 0.011 58.227 58.200 0.025 0.000 0.921 387 S CB -0.389 62.829 63.200 0.029 0.000 0.772 387 S HN 0.333 nan 8.310 nan 0.000 0.529 388 L N 2.388 123.625 121.223 0.023 0.000 2.391 388 L HA 0.308 4.648 4.340 0.000 0.000 0.249 388 L C 1.105 177.979 176.870 0.006 0.000 1.308 388 L CA -0.303 54.546 54.840 0.014 0.000 1.209 388 L CB -0.111 41.959 42.059 0.018 0.000 1.401 388 L HN 0.180 nan 8.230 nan 0.000 0.416 389 D N 1.077 121.479 120.400 0.003 0.000 2.527 389 D HA 0.050 4.690 4.640 0.000 0.000 0.249 389 D C 1.132 177.428 176.300 -0.007 0.000 1.029 389 D CA 0.611 54.610 54.000 -0.001 0.000 0.951 389 D CB 0.444 41.245 40.800 0.001 0.000 1.093 389 D HN 0.358 nan 8.370 nan 0.000 0.464 390 G N -0.040 108.758 108.800 -0.005 0.000 2.606 390 G HA2 0.230 4.190 3.960 0.000 0.000 0.252 390 G HA3 0.230 4.190 3.960 0.000 0.000 0.252 390 G C 1.169 176.066 174.900 -0.005 0.000 1.206 390 G CA 0.530 45.627 45.100 -0.004 0.000 0.861 390 G HN 0.226 nan 8.290 nan 0.000 0.561 391 S N -0.252 115.447 115.700 -0.001 0.000 2.382 391 S HA -0.158 4.312 4.470 0.000 0.000 0.228 391 S C 2.126 176.733 174.600 0.012 0.000 1.027 391 S CA 1.984 60.186 58.200 0.003 0.000 0.991 391 S CB -0.621 62.585 63.200 0.010 0.000 0.823 391 S HN 0.506 nan 8.310 nan 0.000 0.469 392 T N 2.761 117.324 114.554 0.015 0.000 2.708 392 T HA 0.069 4.419 4.350 0.000 0.000 0.266 392 T C 2.233 176.915 174.700 -0.030 0.000 1.037 392 T CA 1.469 63.566 62.100 -0.006 0.000 1.146 392 T CB -0.864 68.005 68.868 0.003 0.000 0.865 392 T HN 0.645 nan 8.240 nan 0.000 0.435 393 A N 0.899 123.708 122.820 -0.018 0.000 1.972 393 A HA 0.009 4.329 4.320 0.000 0.000 0.219 393 A C 2.276 179.852 177.584 -0.013 0.000 1.169 393 A CA 1.104 53.131 52.037 -0.017 0.000 0.635 393 A CB -0.715 18.280 19.000 -0.008 0.000 0.810 393 A HN 0.538 nan 8.150 nan 0.000 0.446 394 I N -0.911 119.652 120.570 -0.011 0.000 2.286 394 I HA -0.158 4.012 4.170 0.000 0.000 0.245 394 I C 2.313 178.416 176.117 -0.023 0.000 1.104 394 I CA 0.760 62.051 61.300 -0.015 0.000 1.397 394 I CB -0.264 37.729 38.000 -0.011 0.000 1.072 394 I HN 0.138 nan 8.210 nan 0.000 0.417 395 V N 1.025 120.937 119.914 -0.003 0.000 2.343 395 V HA -0.294 3.826 4.120 0.000 0.000 0.247 395 V C 2.546 178.639 176.094 -0.001 0.000 1.051 395 V CA 2.211 64.519 62.300 0.014 0.000 1.036 395 V CB -0.551 31.321 31.823 0.083 0.000 0.654 395 V HN 0.445 nan 8.190 nan 0.000 0.451 396 E N 0.548 120.773 120.200 0.042 0.000 2.130 396 E HA -0.292 4.058 4.350 0.000 0.000 0.196 396 E C 1.735 178.305 176.600 -0.051 0.000 0.998 396 E CA 2.110 58.565 56.400 0.091 0.000 0.806 396 E CB -0.353 29.371 29.700 0.040 0.000 0.738 396 E HN 0.701 nan 8.360 nan 0.000 0.459 397 D N -0.806 119.544 120.400 -0.083 0.000 2.110 397 D HA -0.048 4.592 4.640 0.000 0.000 0.202 397 D C 1.938 178.113 176.300 -0.209 0.000 0.975 397 D CA 1.422 55.349 54.000 -0.122 0.000 0.839 397 D CB -0.121 40.640 40.800 -0.064 0.000 0.996 397 D HN 0.294 nan 8.370 nan 0.000 0.464 398 I N 0.540 120.991 120.570 -0.199 0.000 2.091 398 I HA -0.204 3.966 4.170 0.000 0.000 0.239 398 I C 2.556 178.419 176.117 -0.424 0.000 1.061 398 I CA 1.526 62.685 61.300 -0.235 0.000 1.317 398 I CB -0.865 37.035 38.000 -0.167 0.000 1.031 398 I HN 0.153 nan 8.210 nan 0.000 0.401 399 G N 0.482 108.844 108.800 -0.730 0.000 2.553 399 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 399 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 399 G C 1.809 176.075 174.900 -1.057 0.000 1.195 399 G CA 0.934 45.097 45.100 -1.561 0.000 0.779 399 G HN 0.248 nan 8.290 nan 0.000 0.577 400 R N 0.082 120.168 120.500 -0.691 0.000 2.081 400 R HA -0.058 4.282 4.340 0.000 0.000 0.235 400 R C 2.764 178.794 176.300 -0.451 0.000 1.131 400 R CA 1.718 57.593 56.100 -0.376 0.000 0.960 400 R CB -0.433 29.712 30.300 -0.259 0.000 0.856 400 R HN 0.502 nan 8.270 nan 0.000 0.436 401 Q N -0.316 119.227 119.800 -0.428 0.000 2.050 401 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 401 Q C 2.167 177.990 176.000 -0.294 0.000 0.980 401 Q CA 1.865 57.435 55.803 -0.389 0.000 0.840 401 Q CB 0.071 28.648 28.738 -0.268 0.000 0.898 401 Q HN 0.206 nan 8.270 nan 0.000 0.424 402 V N -0.162 119.595 119.914 -0.262 0.000 2.270 402 V HA -0.182 3.938 4.120 0.000 0.000 0.245 402 V C 2.084 178.086 176.094 -0.154 0.000 1.043 402 V CA 1.348 63.537 62.300 -0.184 0.000 1.014 402 V CB -0.499 31.221 31.823 -0.171 0.000 0.645 402 V HN 0.197 nan 8.190 nan 0.000 0.447 403 V N 1.160 120.970 119.914 -0.173 0.000 3.186 403 V HA -0.152 3.968 4.120 0.000 0.000 0.270 403 V C 1.999 178.064 176.094 -0.048 0.000 1.149 403 V CA 2.304 64.559 62.300 -0.075 0.000 1.160 403 V CB -0.532 31.288 31.823 -0.005 0.000 0.758 403 V HN 0.893 nan 8.190 nan 0.000 0.516 404 T N -7.369 107.113 114.554 -0.120 0.000 3.058 404 T HA 0.144 4.494 4.350 0.000 0.000 0.278 404 T C 1.121 175.789 174.700 -0.054 0.000 0.974 404 T CA 0.657 62.716 62.100 -0.069 0.000 0.893 404 T CB 0.841 69.584 68.868 -0.209 0.000 1.138 404 T HN 0.233 nan 8.240 nan 0.000 0.529 405 T N -0.150 114.345 114.554 -0.098 0.000 3.074 405 T HA 0.468 4.818 4.350 0.000 0.000 0.258 405 T C 1.341 176.016 174.700 -0.043 0.000 0.891 405 T CA 0.715 62.779 62.100 -0.060 0.000 0.867 405 T CB 0.124 68.920 68.868 -0.119 0.000 1.261 405 T HN 0.770 nan 8.240 nan 0.000 0.537 406 G N 2.777 111.541 108.800 -0.060 0.000 2.141 406 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 406 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 406 G C -0.053 174.820 174.900 -0.045 0.000 0.982 406 G CA 0.735 45.809 45.100 -0.042 0.000 0.662 406 G HN 0.797 nan 8.290 nan 0.000 0.527 407 K N -2.356 118.005 120.400 -0.066 0.000 2.672 407 K HA 0.755 5.075 4.320 0.000 0.000 0.295 407 K C -1.257 175.296 176.600 -0.078 0.000 1.042 407 K CA -1.360 54.893 56.287 -0.056 0.000 0.869 407 K CB 1.069 33.550 32.500 -0.030 0.000 1.541 407 K HN 0.101 nan 8.250 nan 0.000 0.396 408 R N 1.603 122.067 120.500 -0.059 0.000 2.483 408 R HA 0.386 4.726 4.340 0.000 0.000 0.303 408 R C -1.205 175.082 176.300 -0.023 0.000 0.987 408 R CA -0.652 55.411 56.100 -0.062 0.000 0.881 408 R CB 1.116 31.375 30.300 -0.069 0.000 1.177 408 R HN 0.707 nan 8.270 nan 0.000 0.451 409 L N 3.599 124.822 121.223 0.001 0.000 2.313 409 L HA 0.168 4.508 4.340 0.000 0.000 0.282 409 L C 1.131 178.017 176.870 0.027 0.000 1.092 409 L CA -0.143 54.718 54.840 0.035 0.000 0.831 409 L CB 1.154 43.271 42.059 0.096 0.000 1.159 409 L HN 0.676 nan 8.230 nan 0.000 0.442 410 S N 3.483 119.193 115.700 0.017 0.000 2.584 410 S HA 0.170 4.640 4.470 0.000 0.000 0.270 410 S C -1.741 172.877 174.600 0.029 0.000 1.346 410 S CA -0.995 57.214 58.200 0.014 0.000 1.018 410 S CB 0.934 64.138 63.200 0.006 0.000 0.899 410 S HN 0.409 nan 8.310 nan 0.000 0.542 411 P HA -0.131 nan 4.420 nan 0.000 0.216 411 P C 1.226 178.565 177.300 0.066 0.000 1.157 411 P CA 1.483 64.613 63.100 0.049 0.000 0.880 411 P CB -0.023 31.696 31.700 0.032 0.000 0.791 412 E N -0.234 119.984 120.200 0.031 0.000 2.058 412 E HA -0.204 4.146 4.350 0.000 0.000 0.194 412 E C 1.957 178.592 176.600 0.058 0.000 0.997 412 E CA 1.374 57.786 56.400 0.021 0.000 0.801 412 E CB -0.871 28.820 29.700 -0.014 0.000 0.746 412 E HN 0.440 nan 8.360 nan 0.000 0.450 413 E N -0.111 120.109 120.200 0.034 0.000 2.072 413 E HA -0.117 4.233 4.350 0.000 0.000 0.191 413 E C 2.090 178.676 176.600 -0.022 0.000 0.985 413 E CA 1.152 57.563 56.400 0.019 0.000 0.801 413 E CB 0.010 29.723 29.700 0.021 0.000 0.750 413 E HN 0.078 nan 8.360 nan 0.000 0.452 414 V N 1.051 120.953 119.914 -0.019 0.000 2.427 414 V HA -0.231 3.889 4.120 0.000 0.000 0.248 414 V C 1.973 177.956 176.094 -0.184 0.000 1.051 414 V CA 1.505 63.715 62.300 -0.151 0.000 1.048 414 V CB -0.499 31.318 31.823 -0.009 0.000 0.666 414 V HN 0.219 nan 8.190 nan 0.000 0.456 415 F N 1.532 121.396 119.950 -0.144 0.000 2.134 415 F HA -0.186 4.341 4.527 0.000 0.000 0.299 415 F C 2.424 178.140 175.800 -0.140 0.000 1.097 415 F CA 2.198 60.125 58.000 -0.121 0.000 1.264 415 F CB -0.118 38.840 39.000 -0.069 0.000 1.001 415 F HN 0.183 nan 8.300 nan 0.000 0.479 416 E N 0.102 120.375 120.200 0.123 0.000 2.077 416 E HA -0.209 4.141 4.350 0.000 0.000 0.193 416 E C 2.113 178.635 176.600 -0.130 0.000 0.989 416 E CA 1.439 57.862 56.400 0.039 0.000 0.800 416 E CB -0.382 29.346 29.700 0.047 0.000 0.746 416 E HN 0.340 nan 8.360 nan 0.000 0.452 417 Q N -0.115 119.534 119.800 -0.251 0.000 2.096 417 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 417 Q C 2.340 178.111 176.000 -0.383 0.000 0.982 417 Q CA 1.525 57.107 55.803 -0.368 0.000 0.850 417 Q CB -0.528 27.735 28.738 -0.792 0.000 0.901 417 Q HN 0.302 nan 8.270 nan 0.000 0.422 418 V N 0.755 120.384 119.914 -0.475 0.000 2.302 418 V HA -0.195 3.925 4.120 0.000 0.000 0.243 418 V C 1.976 177.898 176.094 -0.287 0.000 1.036 418 V CA 1.794 63.883 62.300 -0.352 0.000 1.020 418 V CB -0.669 30.933 31.823 -0.369 0.000 0.657 418 V HN 0.288 nan 8.190 nan 0.000 0.453 419 D N 0.770 120.940 120.400 -0.382 0.000 2.203 419 D HA -0.258 4.382 4.640 0.000 0.000 0.199 419 D C 2.087 178.309 176.300 -0.131 0.000 0.997 419 D CA 1.615 55.443 54.000 -0.286 0.000 0.863 419 D CB -0.083 40.553 40.800 -0.274 0.000 0.928 419 D HN 0.641 nan 8.370 nan 0.000 0.458 420 K N -0.012 120.326 120.400 -0.104 0.000 2.418 420 K HA 0.019 4.339 4.320 0.000 0.000 0.195 420 K C 0.667 177.242 176.600 -0.042 0.000 1.035 420 K CA 0.002 56.258 56.287 -0.052 0.000 1.003 420 K CB -0.056 32.424 32.500 -0.032 0.000 0.793 420 K HN 0.174 nan 8.250 nan 0.000 0.494 421 I N 3.475 124.010 120.570 -0.058 0.000 2.815 421 I HA -0.092 4.078 4.170 0.000 0.000 0.291 421 I C 0.700 176.799 176.117 -0.029 0.000 1.209 421 I CA 0.350 61.627 61.300 -0.038 0.000 1.431 421 I CB 0.509 38.479 38.000 -0.050 0.000 1.351 421 I HN 0.323 nan 8.210 nan 0.000 0.585 422 T N 1.897 116.443 114.554 -0.014 0.000 2.926 422 T HA 0.280 4.630 4.350 0.000 0.000 0.289 422 T C 0.680 175.381 174.700 0.000 0.000 1.054 422 T CA -0.964 61.132 62.100 -0.007 0.000 1.015 422 T CB 2.181 71.049 68.868 -0.000 0.000 1.167 422 T HN 0.663 nan 8.240 nan 0.000 0.526 423 K N 0.116 120.518 120.400 0.004 0.000 2.032 423 K HA -0.210 4.110 4.320 0.000 0.000 0.209 423 K C 1.521 178.132 176.600 0.019 0.000 1.048 423 K CA 2.210 58.504 56.287 0.012 0.000 0.927 423 K CB -0.498 32.009 32.500 0.012 0.000 0.712 423 K HN 0.708 nan 8.250 nan 0.000 0.441 424 D N 0.859 121.269 120.400 0.016 0.000 2.117 424 D HA -0.157 4.483 4.640 0.000 0.000 0.197 424 D C 1.523 177.841 176.300 0.030 0.000 0.987 424 D CA 1.245 55.257 54.000 0.020 0.000 0.829 424 D CB -0.113 40.695 40.800 0.013 0.000 0.961 424 D HN 0.209 nan 8.370 nan 0.000 0.460 425 D N -0.080 120.336 120.400 0.027 0.000 2.133 425 D HA -0.178 4.462 4.640 0.000 0.000 0.192 425 D C 2.298 178.642 176.300 0.073 0.000 1.001 425 D CA 0.786 54.812 54.000 0.042 0.000 0.844 425 D CB -0.262 40.552 40.800 0.024 0.000 0.944 425 D HN 0.355 nan 8.370 nan 0.000 0.447 426 I N 0.885 121.485 120.570 0.051 0.000 2.179 426 I HA -0.237 3.933 4.170 0.000 0.000 0.242 426 I C 2.514 178.704 176.117 0.121 0.000 1.088 426 I CA 0.740 62.082 61.300 0.070 0.000 1.357 426 I CB -0.181 37.837 38.000 0.030 0.000 1.051 426 I HN -0.036 nan 8.210 nan 0.000 0.409 427 I N 0.263 120.879 120.570 0.077 0.000 2.264 427 I HA -0.326 3.844 4.170 0.000 0.000 0.248 427 I C 2.619 178.770 176.117 0.057 0.000 1.111 427 I CA 1.338 62.675 61.300 0.062 0.000 1.382 427 I CB -0.366 37.656 38.000 0.037 0.000 1.060 427 I HN 0.251 nan 8.210 nan 0.000 0.418 428 M N -0.799 118.840 119.600 0.064 0.000 2.099 428 M HA -0.230 4.250 4.480 0.000 0.000 0.262 428 M C 2.343 178.676 176.300 0.055 0.000 1.067 428 M CA 1.903 57.228 55.300 0.040 0.000 1.124 428 M CB -1.063 31.556 32.600 0.032 0.000 1.353 428 M HN 0.406 nan 8.290 nan 0.000 0.410 429 W N 1.644 122.904 121.300 -0.067 0.000 2.321 429 W HA -0.218 4.442 4.660 0.000 0.000 0.306 429 W C 2.589 179.003 176.519 -0.174 0.000 1.217 429 W CA 2.687 59.976 57.345 -0.093 0.000 1.257 429 W CB -0.242 29.140 29.460 -0.131 0.000 1.145 429 W HN 0.258 nan 8.180 nan 0.000 0.509 430 A N 0.316 123.183 122.820 0.079 0.000 1.902 430 A HA -0.256 4.064 4.320 0.000 0.000 0.217 430 A C 1.924 179.336 177.584 -0.288 0.000 1.181 430 A CA 1.908 53.861 52.037 -0.141 0.000 0.623 430 A CB -1.060 17.948 19.000 0.013 0.000 0.818 430 A HN 0.471 nan 8.150 nan 0.000 0.443 431 N N -1.792 116.813 118.700 -0.159 0.000 2.270 431 N HA -0.139 4.601 4.740 0.000 0.000 0.181 431 N C 1.632 177.036 175.510 -0.177 0.000 1.016 431 N CA 1.511 54.477 53.050 -0.140 0.000 0.870 431 N CB -0.297 38.153 38.487 -0.063 0.000 0.979 431 N HN 0.656 nan 8.380 nan 0.000 0.431 432 Y N 2.246 122.321 120.300 -0.375 0.000 2.184 432 Y HA 0.001 4.551 4.550 0.000 0.000 0.290 432 Y C 2.051 177.632 175.900 -0.531 0.000 1.129 432 Y CA 1.439 59.295 58.100 -0.407 0.000 1.144 432 Y CB -0.002 38.208 38.460 -0.417 0.000 0.995 432 Y HN -0.122 nan 8.280 nan 0.000 0.513 433 R N -0.034 119.870 120.500 -0.992 0.000 2.210 433 R HA 0.184 4.524 4.340 0.000 0.000 0.203 433 R C 1.052 176.846 176.300 -0.842 0.000 1.010 433 R CA 0.638 56.047 56.100 -1.152 0.000 1.008 433 R CB -0.108 29.196 30.300 -1.660 0.000 0.923 433 R HN 0.384 nan 8.270 nan 0.000 0.469 434 L N 0.691 121.512 121.223 -0.669 0.000 3.017 434 L HA 0.304 4.644 4.340 0.000 0.000 0.255 434 L C -0.158 176.559 176.870 -0.254 0.000 1.247 434 L CA -0.238 54.333 54.840 -0.449 0.000 1.038 434 L CB 0.293 42.086 42.059 -0.444 0.000 1.380 434 L HN -0.122 nan 8.230 nan 0.000 0.548 435 Q N 1.210 120.848 119.800 -0.270 0.000 2.274 435 Q HA 0.328 4.668 4.340 0.000 0.000 0.268 435 Q C -0.477 175.418 176.000 -0.176 0.000 1.015 435 Q CA -0.332 55.368 55.803 -0.172 0.000 0.775 435 Q CB 1.047 29.702 28.738 -0.138 0.000 1.256 435 Q HN 0.164 nan 8.270 nan 0.000 0.442 436 N N 2.992 121.617 118.700 -0.125 0.000 2.714 436 N HA -0.176 4.564 4.740 0.000 0.000 0.253 436 N C -1.238 174.185 175.510 -0.146 0.000 1.024 436 N CA 1.000 53.985 53.050 -0.108 0.000 0.726 436 N CB -0.386 38.048 38.487 -0.087 0.000 0.908 436 N HN 0.555 nan 8.380 nan 0.000 0.542 437 K N -0.021 120.278 120.400 -0.168 0.000 2.477 437 K HA 0.489 4.809 4.320 0.000 0.000 0.255 437 K C -2.361 174.154 176.600 -0.142 0.000 0.952 437 K CA -1.346 54.812 56.287 -0.216 0.000 0.826 437 K CB 2.703 34.982 32.500 -0.368 0.000 1.331 437 K HN -0.090 nan 8.250 nan 0.000 0.437 438 P HA 0.123 nan 4.420 nan 0.000 0.272 438 P C -0.518 176.836 177.300 0.091 0.000 1.223 438 P CA -0.366 62.757 63.100 0.038 0.000 0.784 438 P CB 0.836 32.625 31.700 0.148 0.000 0.923 439 V N -0.407 119.640 119.914 0.221 0.000 2.686 439 V HA 0.664 4.784 4.120 0.000 0.000 0.306 439 V C -0.370 175.896 176.094 0.288 0.000 1.065 439 V CA -0.677 61.798 62.300 0.292 0.000 0.894 439 V CB 1.527 33.469 31.823 0.198 0.000 1.004 439 V HN 0.753 nan 8.190 nan 0.000 0.424 440 S N 6.509 122.398 115.700 0.315 0.000 2.651 440 S HA 0.910 5.380 4.470 0.000 0.000 0.291 440 S C -0.469 174.194 174.600 0.105 0.000 1.141 440 S CA -0.741 57.508 58.200 0.082 0.000 1.027 440 S CB 1.991 65.095 63.200 -0.160 0.000 1.043 440 S HN 1.497 nan 8.310 nan 0.000 0.530 441 M N 1.562 121.165 119.600 0.006 0.000 2.578 441 M HA 0.613 5.093 4.480 0.000 0.000 0.276 441 M C -2.426 173.789 176.300 -0.142 0.000 1.245 441 M CA -0.656 54.633 55.300 -0.018 0.000 0.871 441 M CB 2.018 34.599 32.600 -0.031 0.000 1.722 441 M HN 0.675 nan 8.290 nan 0.000 0.473 442 V N 1.806 121.642 119.914 -0.129 0.000 2.851 442 V HA 0.909 5.029 4.120 0.000 0.000 0.307 442 V C -1.050 174.949 176.094 -0.157 0.000 1.129 442 V CA -0.651 61.538 62.300 -0.184 0.000 0.932 442 V CB 1.841 33.620 31.823 -0.074 0.000 1.024 442 V HN 0.981 nan 8.190 nan 0.000 0.426 443 A N 4.058 126.763 122.820 -0.192 0.000 2.422 443 A HA 0.971 5.291 4.320 0.000 0.000 0.302 443 A C -1.719 175.856 177.584 -0.016 0.000 1.041 443 A CA -0.538 51.473 52.037 -0.042 0.000 0.708 443 A CB 1.790 20.842 19.000 0.087 0.000 1.257 443 A HN 1.124 nan 8.150 nan 0.000 0.414 444 L N 2.093 123.323 121.223 0.011 0.000 2.438 444 L HA 0.855 5.195 4.340 0.000 0.000 0.270 444 L C 0.330 177.195 176.870 -0.009 0.000 0.972 444 L CA 1.353 56.181 54.840 -0.018 0.000 0.831 444 L CB 1.509 43.539 42.059 -0.048 0.000 1.273 444 L HN 2.162 nan 8.230 nan 0.000 0.405 445 G N 4.165 112.948 108.800 -0.028 0.000 2.395 445 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 445 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 445 G C -0.697 174.194 174.900 -0.016 0.000 1.206 445 G CA -0.123 44.954 45.100 -0.038 0.000 1.210 445 G HN 1.005 nan 8.290 nan 0.000 0.557 446 N N 1.258 119.947 118.700 -0.018 0.000 2.971 446 N HA 0.290 5.030 4.740 0.000 0.000 0.294 446 N C 1.498 177.003 175.510 -0.008 0.000 1.210 446 N CA 1.335 54.374 53.050 -0.018 0.000 1.157 446 N CB 0.231 38.704 38.487 -0.024 0.000 1.450 446 N HN 0.661 nan 8.380 nan 0.000 0.527 447 T N 0.087 114.646 114.554 0.007 0.000 2.897 447 T HA -0.186 4.164 4.350 0.000 0.000 0.271 447 T C 1.799 176.461 174.700 -0.064 0.000 1.084 447 T CA 1.913 64.031 62.100 0.030 0.000 1.123 447 T CB -0.299 68.610 68.868 0.069 0.000 0.865 447 T HN 0.642 nan 8.240 nan 0.000 0.496 448 S N -0.368 115.286 115.700 -0.077 0.000 2.440 448 S HA -0.133 4.337 4.470 0.000 0.000 0.240 448 S C 1.983 176.518 174.600 -0.109 0.000 1.014 448 S CA 1.876 60.013 58.200 -0.106 0.000 0.980 448 S CB -0.858 62.296 63.200 -0.076 0.000 0.775 448 S HN 0.575 nan 8.310 nan 0.000 0.499 449 T N 0.481 114.987 114.554 -0.079 0.000 3.054 449 T HA 0.361 4.711 4.350 0.000 0.000 0.255 449 T C 0.022 174.675 174.700 -0.079 0.000 1.035 449 T CA -0.304 61.750 62.100 -0.078 0.000 0.941 449 T CB -0.173 68.667 68.868 -0.047 0.000 1.026 449 T HN 0.181 nan 8.240 nan 0.000 0.533 450 V N 5.511 125.395 119.914 -0.051 0.000 2.432 450 V HA 0.403 4.523 4.120 0.000 0.000 0.271 450 V C -1.802 174.288 176.094 -0.006 0.000 1.046 450 V CA -1.838 60.480 62.300 0.030 0.000 0.945 450 V CB 0.948 32.917 31.823 0.243 0.000 0.992 450 V HN 0.401 nan 8.190 nan 0.000 0.471 451 P HA 0.169 nan 4.420 nan 0.000 0.274 451 P C -0.579 176.814 177.300 0.154 0.000 1.246 451 P CA -0.359 62.642 63.100 -0.166 0.000 0.795 451 P CB 0.825 32.189 31.700 -0.559 0.000 1.006 452 N N 0.026 118.843 118.700 0.195 0.000 2.448 452 N HA 0.041 4.781 4.740 0.000 0.000 0.274 452 N C 1.056 176.730 175.510 0.274 0.000 1.239 452 N CA -0.550 52.719 53.050 0.365 0.000 0.982 452 N CB 0.092 38.755 38.487 0.292 0.000 1.199 452 N HN 0.033 nan 8.380 nan 0.000 0.576 453 V N 0.621 120.666 119.914 0.218 0.000 2.287 453 V HA -0.263 3.857 4.120 0.000 0.000 0.248 453 V C 2.714 178.904 176.094 0.159 0.000 1.053 453 V CA 2.721 65.120 62.300 0.165 0.000 1.027 453 V CB -1.195 30.698 31.823 0.117 0.000 0.646 453 V HN 0.907 nan 8.190 nan 0.000 0.447 454 S N -0.857 114.933 115.700 0.149 0.000 2.447 454 S HA -0.256 4.214 4.470 0.000 0.000 0.233 454 S C 1.949 176.621 174.600 0.120 0.000 1.006 454 S CA 1.629 59.896 58.200 0.112 0.000 0.957 454 S CB -0.704 62.553 63.200 0.095 0.000 0.773 454 S HN 0.688 nan 8.310 nan 0.000 0.507 455 Y N 1.971 122.304 120.300 0.056 0.000 2.153 455 Y HA 0.096 4.646 4.550 0.000 0.000 0.289 455 Y C 1.976 177.900 175.900 0.040 0.000 1.127 455 Y CA 1.272 59.397 58.100 0.041 0.000 1.131 455 Y CB -0.427 38.058 38.460 0.042 0.000 0.995 455 Y HN 0.215 nan 8.280 nan 0.000 0.505 456 I N 0.579 121.306 120.570 0.261 0.000 2.127 456 I HA -0.344 3.826 4.170 0.000 0.000 0.241 456 I C 2.270 178.408 176.117 0.036 0.000 1.075 456 I CA 2.040 63.436 61.300 0.160 0.000 1.334 456 I CB -0.467 37.656 38.000 0.206 0.000 1.040 456 I HN 0.366 nan 8.210 nan 0.000 0.405 457 E N 0.274 120.504 120.200 0.051 0.000 2.110 457 E HA -0.291 4.059 4.350 0.000 0.000 0.193 457 E C 2.020 178.599 176.600 -0.034 0.000 0.988 457 E CA 1.297 57.710 56.400 0.021 0.000 0.804 457 E CB -0.188 29.532 29.700 0.032 0.000 0.745 457 E HN 0.541 nan 8.360 nan 0.000 0.458 458 E N 1.141 121.294 120.200 -0.079 0.000 2.031 458 E HA -0.200 4.150 4.350 0.000 0.000 0.193 458 E C 1.924 178.432 176.600 -0.153 0.000 0.994 458 E CA 1.007 57.336 56.400 -0.118 0.000 0.800 458 E CB 0.239 29.846 29.700 -0.157 0.000 0.752 458 E HN -0.053 nan 8.360 nan 0.000 0.447 459 K N 0.531 120.779 120.400 -0.252 0.000 2.057 459 K HA -0.150 4.170 4.320 0.000 0.000 0.207 459 K C 2.222 178.765 176.600 -0.095 0.000 1.049 459 K CA 0.621 56.775 56.287 -0.222 0.000 0.931 459 K CB -0.631 31.670 32.500 -0.331 0.000 0.714 459 K HN 0.208 nan 8.250 nan 0.000 0.440 460 L N 2.198 123.396 121.223 -0.042 0.000 2.005 460 L HA -0.112 4.228 4.340 0.000 0.000 0.207 460 L C 1.465 178.338 176.870 0.004 0.000 1.072 460 L CA 1.839 56.698 54.840 0.032 0.000 0.744 460 L CB -0.730 41.391 42.059 0.105 0.000 0.895 460 L HN 0.122 nan 8.230 nan 0.000 0.433 461 N N -0.376 118.310 118.700 -0.023 0.000 2.396 461 N HA -0.108 4.632 4.740 0.000 0.000 0.180 461 N C 0.862 176.349 175.510 -0.039 0.000 1.028 461 N CA 0.232 53.260 53.050 -0.036 0.000 0.893 461 N CB -0.212 38.250 38.487 -0.042 0.000 0.967 461 N HN 0.574 nan 8.380 nan 0.000 0.440 462 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 462 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 462 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 462 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481