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 1on3_1_E DATA FIRST_RESID 5 DATA SEQUENCE NNLKLASTME GRVEQLAEQR QVIEAGGGER RVEKQHSQGK QTARERLNNL DATA SEQUENCE LDPHSFDEVG AFRKHRTTLF GMDKAVVPAD GVVTGRGTIL GRPVHAASQD DATA SEQUENCE FTVMGGSAGE TQSTKVVETM EQALLTGTPF LFFYDSGGAR IQEGIDSLSG DATA SEQUENCE YGKMFFANVK LSGVVPQIAI IAGPCAGGAS YSPALTDFII MTKKAHMFIT DATA SEQUENCE GPQVIKSVTG EDVTADELGG AEAHMAISGN IHFVAEDDDA AELIAKKLLS DATA SEQUENCE FLPQNNTEEA SFVNPNNDVS PNTELRDIVP IDGKKGYDVR DVIAKIVDWG DATA SEQUENCE DYLEVKAGYA TNLVTAFARV NGRSVGIVAN QPSVMSGCLD INASDKAAEF DATA SEQUENCE VNFCDSFNIP LVQLVDVPGF LPGVQQEYGG IIRHGAKMLY AYSEATVPKI DATA SEQUENCE TVVLRKAYGG SYLAMCNRDL GADAVYAWPS AEIAVMGAEG AANVIFRKEI DATA SEQUENCE KAADDPDAMR AEKIEEYQNA FNTPYVAAAR GQVDDVIDPA DTRRKIASAL DATA SEQUENCE EMYATKRQTR PAKKHGNFPC 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.501 175.510 -0.015 0.000 1.280 5 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 5 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 6 N N 0.159 118.850 118.700 -0.016 0.000 2.349 6 N HA 0.237 4.976 4.740 -0.001 0.000 0.202 6 N C -0.280 175.225 175.510 -0.009 0.000 1.041 6 N CA 0.134 53.177 53.050 -0.011 0.000 0.970 6 N CB 0.173 38.653 38.487 -0.011 0.000 1.173 6 N HN 0.298 nan 8.380 nan 0.000 0.493 7 L N 1.214 122.429 121.223 -0.014 0.000 2.307 7 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 7 L C -1.058 175.799 176.870 -0.023 0.000 1.023 7 L CA -0.704 54.127 54.840 -0.015 0.000 0.810 7 L CB 0.980 43.028 42.059 -0.018 0.000 1.231 7 L HN 0.022 nan 8.230 nan 0.000 0.423 8 K N 6.057 126.447 120.400 -0.018 0.000 2.201 8 K HA 0.396 4.716 4.320 -0.001 0.000 0.278 8 K C -0.661 175.925 176.600 -0.024 0.000 1.027 8 K CA -0.417 55.858 56.287 -0.020 0.000 0.909 8 K CB 1.196 33.688 32.500 -0.014 0.000 1.062 8 K HN 0.647 nan 8.250 nan 0.000 0.465 9 L N 2.015 123.221 121.223 -0.029 0.000 2.426 9 L HA 0.160 4.500 4.340 -0.001 0.000 0.271 9 L C 0.904 177.760 176.870 -0.023 0.000 1.169 9 L CA -0.451 54.369 54.840 -0.032 0.000 0.836 9 L CB 0.627 42.664 42.059 -0.038 0.000 1.112 9 L HN 0.642 nan 8.230 nan 0.000 0.465 10 A N 1.723 124.530 122.820 -0.022 0.000 2.406 10 A HA 0.201 4.521 4.320 -0.001 0.000 0.243 10 A C 1.192 178.767 177.584 -0.016 0.000 1.082 10 A CA 0.224 52.251 52.037 -0.016 0.000 0.786 10 A CB 0.383 19.375 19.000 -0.013 0.000 1.029 10 A HN 0.899 nan 8.150 nan 0.000 0.495 11 S N 0.056 115.748 115.700 -0.012 0.000 2.453 11 S HA 0.027 4.497 4.470 -0.001 0.000 0.231 11 S C 0.835 175.428 174.600 -0.011 0.000 1.005 11 S CA 0.996 59.189 58.200 -0.012 0.000 0.949 11 S CB -0.726 62.468 63.200 -0.009 0.000 0.774 11 S HN 1.389 nan 8.310 nan 0.000 0.510 12 T N -2.112 112.435 114.554 -0.010 0.000 2.912 12 T HA 0.618 4.967 4.350 -0.001 0.000 0.288 12 T C 0.620 175.314 174.700 -0.011 0.000 1.030 12 T CA -0.785 61.309 62.100 -0.010 0.000 1.020 12 T CB 1.543 70.407 68.868 -0.007 0.000 1.056 12 T HN -0.034 nan 8.240 nan 0.000 0.480 13 M N 1.094 120.687 119.600 -0.011 0.000 2.080 13 M HA -0.038 4.441 4.480 -0.001 0.000 0.260 13 M C 2.086 178.380 176.300 -0.009 0.000 1.068 13 M CA 2.044 57.337 55.300 -0.012 0.000 1.109 13 M CB -1.028 31.566 32.600 -0.010 0.000 1.342 13 M HN 0.905 nan 8.290 nan 0.000 0.405 14 E N -0.615 119.582 120.200 -0.006 0.000 2.085 14 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 14 E C 1.947 178.545 176.600 -0.003 0.000 0.994 14 E CA 1.932 58.330 56.400 -0.004 0.000 0.801 14 E CB -0.968 28.730 29.700 -0.002 0.000 0.743 14 E HN 0.596 nan 8.360 nan 0.000 0.453 15 G N 0.127 108.924 108.800 -0.005 0.000 2.418 15 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 15 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 15 G C 1.642 176.538 174.900 -0.007 0.000 1.158 15 G CA 0.743 45.841 45.100 -0.005 0.000 0.771 15 G HN 0.202 nan 8.290 nan 0.000 0.545 16 R N -0.322 120.171 120.500 -0.013 0.000 2.115 16 R HA 0.045 4.384 4.340 -0.001 0.000 0.230 16 R C 2.576 178.866 176.300 -0.017 0.000 1.111 16 R CA 0.758 56.846 56.100 -0.021 0.000 0.976 16 R CB -0.313 29.970 30.300 -0.028 0.000 0.870 16 R HN 0.299 nan 8.270 nan 0.000 0.445 17 V N 1.192 121.101 119.914 -0.009 0.000 2.427 17 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 17 V C 1.916 178.016 176.094 0.009 0.000 1.051 17 V CA 1.710 64.010 62.300 -0.001 0.000 1.048 17 V CB -0.302 31.522 31.823 0.002 0.000 0.666 17 V HN 0.327 nan 8.190 nan 0.000 0.456 18 E N -0.288 119.917 120.200 0.008 0.000 2.072 18 E HA -0.269 4.081 4.350 -0.001 0.000 0.191 18 E C 2.263 178.874 176.600 0.019 0.000 0.985 18 E CA 1.239 57.648 56.400 0.015 0.000 0.801 18 E CB -0.125 29.581 29.700 0.011 0.000 0.750 18 E HN 0.639 nan 8.360 nan 0.000 0.452 19 Q N 0.866 120.672 119.800 0.010 0.000 2.096 19 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 19 Q C 2.326 178.339 176.000 0.023 0.000 0.982 19 Q CA 1.169 56.978 55.803 0.011 0.000 0.850 19 Q CB -0.089 28.645 28.738 -0.007 0.000 0.901 19 Q HN 0.218 nan 8.270 nan 0.000 0.422 20 L N 0.835 122.065 121.223 0.011 0.000 2.012 20 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 20 L C 2.273 179.211 176.870 0.113 0.000 1.073 20 L CA 2.472 57.331 54.840 0.030 0.000 0.748 20 L CB -1.085 40.978 42.059 0.006 0.000 0.891 20 L HN 0.276 nan 8.230 nan 0.000 0.431 21 A N -0.827 122.041 122.820 0.081 0.000 1.908 21 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 21 A C 2.137 179.773 177.584 0.087 0.000 1.181 21 A CA 1.893 53.981 52.037 0.085 0.000 0.627 21 A CB -0.704 18.329 19.000 0.055 0.000 0.818 21 A HN 0.656 nan 8.150 nan 0.000 0.445 22 E N -0.559 119.684 120.200 0.072 0.000 2.058 22 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 22 E C 2.301 178.956 176.600 0.092 0.000 0.997 22 E CA 1.317 57.756 56.400 0.065 0.000 0.801 22 E CB -0.172 29.556 29.700 0.047 0.000 0.746 22 E HN 0.554 nan 8.360 nan 0.000 0.450 23 Q N 0.329 120.212 119.800 0.137 0.000 2.119 23 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 23 Q C 2.123 178.275 176.000 0.254 0.000 0.972 23 Q CA 1.054 56.989 55.803 0.219 0.000 0.847 23 Q CB -0.305 28.600 28.738 0.278 0.000 0.903 23 Q HN 0.227 nan 8.270 nan 0.000 0.433 24 R N 0.424 121.083 120.500 0.266 0.000 2.075 24 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 24 R C 2.237 178.530 176.300 -0.011 0.000 1.126 24 R CA 1.022 57.155 56.100 0.054 0.000 0.963 24 R CB 0.057 30.427 30.300 0.117 0.000 0.858 24 R HN 0.155 nan 8.270 nan 0.000 0.435 25 Q N 0.532 120.354 119.800 0.038 0.000 2.135 25 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 25 Q C 1.984 177.988 176.000 0.007 0.000 0.981 25 Q CA 1.674 57.488 55.803 0.019 0.000 0.856 25 Q CB -0.053 28.703 28.738 0.031 0.000 0.902 25 Q HN 0.275 nan 8.270 nan 0.000 0.425 26 V N 1.136 121.063 119.914 0.022 0.000 2.358 26 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 26 V C 2.502 178.589 176.094 -0.011 0.000 1.047 26 V CA 1.174 63.483 62.300 0.016 0.000 1.035 26 V CB -0.502 31.345 31.823 0.040 0.000 0.658 26 V HN 0.299 nan 8.190 nan 0.000 0.452 27 I N 0.421 120.966 120.570 -0.042 0.000 2.163 27 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 27 I C 2.495 178.565 176.117 -0.078 0.000 1.085 27 I CA 1.747 62.992 61.300 -0.091 0.000 1.347 27 I CB -1.283 36.571 38.000 -0.244 0.000 1.044 27 I HN 0.487 nan 8.210 nan 0.000 0.408 28 E N 0.973 121.127 120.200 -0.075 0.000 2.333 28 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 28 E C 2.092 178.670 176.600 -0.036 0.000 1.007 28 E CA 0.988 57.357 56.400 -0.051 0.000 0.845 28 E CB -0.121 29.556 29.700 -0.037 0.000 0.766 28 E HN 0.481 nan 8.360 nan 0.000 0.507 29 A N 1.299 124.102 122.820 -0.028 0.000 2.209 29 A HA 0.135 4.454 4.320 -0.001 0.000 0.212 29 A C 1.598 179.164 177.584 -0.030 0.000 1.158 29 A CA 0.963 52.987 52.037 -0.022 0.000 0.742 29 A CB -0.759 18.234 19.000 -0.011 0.000 0.790 29 A HN 0.326 nan 8.150 nan 0.000 0.472 30 G N -0.787 107.993 108.800 -0.033 0.000 2.634 30 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.309 30 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.309 30 G C 1.268 176.148 174.900 -0.032 0.000 1.265 30 G CA 0.414 45.494 45.100 -0.035 0.000 0.998 30 G HN 1.360 nan 8.290 nan 0.000 0.551 31 G N 0.585 109.362 108.800 -0.040 0.000 2.776 31 G HA2 0.534 4.494 3.960 -0.001 0.000 0.209 31 G HA3 0.534 4.494 3.960 -0.001 0.000 0.209 31 G C 1.329 176.210 174.900 -0.032 0.000 1.145 31 G CA 1.563 46.638 45.100 -0.042 0.000 0.791 31 G HN 2.556 nan 8.290 nan 0.000 0.530 32 G N -0.535 108.249 108.800 -0.028 0.000 2.619 32 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.686 32 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.686 32 G C 0.392 175.279 174.900 -0.022 0.000 1.256 32 G CA 0.283 45.371 45.100 -0.020 0.000 0.826 32 G HN 0.240 nan 8.290 nan 0.000 0.619 33 E N 0.027 120.219 120.200 -0.012 0.000 2.086 33 E HA -0.302 4.048 4.350 -0.001 0.000 0.200 33 E C 2.380 178.975 176.600 -0.008 0.000 1.012 33 E CA 2.069 58.465 56.400 -0.008 0.000 0.812 33 E CB -0.047 29.655 29.700 0.004 0.000 0.743 33 E HN 0.489 nan 8.360 nan 0.000 0.453 34 R N 0.759 121.256 120.500 -0.005 0.000 2.073 34 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 34 R C 2.349 178.648 176.300 -0.003 0.000 1.134 34 R CA 1.906 58.007 56.100 0.001 0.000 0.952 34 R CB -0.289 30.013 30.300 0.004 0.000 0.850 34 R HN 0.140 nan 8.270 nan 0.000 0.433 35 R N -0.554 119.939 120.500 -0.011 0.000 2.148 35 R HA -0.009 4.330 4.340 -0.001 0.000 0.227 35 R C 2.131 178.414 176.300 -0.027 0.000 1.103 35 R CA 1.145 57.241 56.100 -0.006 0.000 0.983 35 R CB -0.169 30.121 30.300 -0.018 0.000 0.874 35 R HN 0.090 nan 8.270 nan 0.000 0.451 36 V N 1.185 121.057 119.914 -0.070 0.000 2.358 36 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 36 V C 1.932 177.899 176.094 -0.212 0.000 1.047 36 V CA 1.727 63.920 62.300 -0.179 0.000 1.035 36 V CB -0.303 31.420 31.823 -0.166 0.000 0.658 36 V HN 0.328 nan 8.190 nan 0.000 0.452 37 E N -0.045 120.117 120.200 -0.062 0.000 2.110 37 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 37 E C 2.253 178.874 176.600 0.035 0.000 0.988 37 E CA 1.344 57.758 56.400 0.024 0.000 0.804 37 E CB -0.134 29.591 29.700 0.043 0.000 0.745 37 E HN 0.516 nan 8.360 nan 0.000 0.458 38 K N 1.035 121.447 120.400 0.020 0.000 2.057 38 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 38 K C 2.281 178.908 176.600 0.045 0.000 1.049 38 K CA 1.523 57.836 56.287 0.043 0.000 0.931 38 K CB 0.045 32.579 32.500 0.058 0.000 0.714 38 K HN -0.076 nan 8.250 nan 0.000 0.440 39 Q N 0.316 120.123 119.800 0.012 0.000 2.030 39 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 39 Q C 1.658 177.685 176.000 0.044 0.000 0.986 39 Q CA 2.181 57.984 55.803 0.001 0.000 0.843 39 Q CB -0.267 28.432 28.738 -0.065 0.000 0.904 39 Q HN 0.595 nan 8.270 nan 0.000 0.420 40 H N -0.853 118.224 119.070 0.013 0.000 2.387 40 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 40 H C 2.256 177.586 175.328 0.002 0.000 1.099 40 H CA 1.126 57.174 56.048 0.001 0.000 1.315 40 H CB 0.044 29.805 29.762 -0.002 0.000 1.380 40 H HN 0.499 nan 8.280 nan 0.000 0.513 41 S N 0.710 116.492 115.700 0.137 0.000 2.419 41 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 41 S C 1.684 176.317 174.600 0.055 0.000 1.016 41 S CA 0.979 59.225 58.200 0.077 0.000 0.974 41 S CB -0.085 63.151 63.200 0.060 0.000 0.786 41 S HN 0.492 nan 8.310 nan 0.000 0.492 42 Q N 0.715 120.546 119.800 0.052 0.000 2.415 42 Q HA 0.300 4.640 4.340 -0.001 0.000 0.206 42 Q C 1.084 177.101 176.000 0.028 0.000 0.946 42 Q CA 0.190 56.011 55.803 0.030 0.000 0.951 42 Q CB -0.121 28.622 28.738 0.009 0.000 1.026 42 Q HN 0.796 nan 8.270 nan 0.000 0.510 43 G N 1.669 110.494 108.800 0.042 0.000 2.176 43 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 43 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 43 G C -0.332 174.588 174.900 0.033 0.000 1.024 43 G CA 0.179 45.298 45.100 0.031 0.000 0.755 43 G HN 0.247 nan 8.290 nan 0.000 0.507 44 K N -0.206 120.228 120.400 0.057 0.000 2.318 44 K HA 0.567 4.886 4.320 -0.001 0.000 0.249 44 K C 0.372 177.040 176.600 0.114 0.000 0.942 44 K CA -0.801 55.514 56.287 0.047 0.000 0.808 44 K CB 1.744 34.247 32.500 0.004 0.000 1.189 44 K HN 0.309 nan 8.250 nan 0.000 0.428 45 Q N 0.661 120.498 119.800 0.062 0.000 2.318 45 Q HA 0.180 4.520 4.340 -0.001 0.000 0.222 45 Q C 0.221 176.223 176.000 0.003 0.000 1.003 45 Q CA -0.515 55.337 55.803 0.081 0.000 0.936 45 Q CB 1.002 29.724 28.738 -0.027 0.000 1.204 45 Q HN 0.703 nan 8.270 nan 0.000 0.524 46 T N -2.589 111.954 114.554 -0.018 0.000 2.788 46 T HA 0.392 4.741 4.350 -0.001 0.000 0.280 46 T C 1.082 175.703 174.700 -0.132 0.000 0.984 46 T CA -0.208 61.841 62.100 -0.085 0.000 0.972 46 T CB 0.911 69.719 68.868 -0.100 0.000 1.039 46 T HN 0.641 nan 8.240 nan 0.000 0.530 47 A N 0.819 123.570 122.820 -0.115 0.000 1.908 47 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 47 A C 2.555 179.994 177.584 -0.241 0.000 1.181 47 A CA 1.458 53.397 52.037 -0.163 0.000 0.627 47 A CB -0.764 18.190 19.000 -0.076 0.000 0.818 47 A HN 0.892 nan 8.150 nan 0.000 0.445 48 R N -0.699 119.692 120.500 -0.182 0.000 2.119 48 R HA -0.029 4.310 4.340 -0.001 0.000 0.222 48 R C 2.058 178.223 176.300 -0.224 0.000 1.088 48 R CA 1.227 57.202 56.100 -0.208 0.000 0.984 48 R CB -0.206 30.020 30.300 -0.124 0.000 0.884 48 R HN 0.669 nan 8.270 nan 0.000 0.447 49 E N 0.400 120.495 120.200 -0.175 0.000 2.106 49 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 49 E C 2.011 178.466 176.600 -0.241 0.000 0.984 49 E CA 0.963 57.272 56.400 -0.153 0.000 0.806 49 E CB 0.069 29.729 29.700 -0.066 0.000 0.750 49 E HN 0.232 nan 8.360 nan 0.000 0.458 50 R N 0.397 120.673 120.500 -0.374 0.000 2.073 50 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 50 R C 2.423 178.393 176.300 -0.550 0.000 1.134 50 R CA 1.086 56.807 56.100 -0.631 0.000 0.952 50 R CB -0.296 29.262 30.300 -1.236 0.000 0.850 50 R HN 0.166 nan 8.270 nan 0.000 0.433 51 L N 0.370 121.291 121.223 -0.503 0.000 2.093 51 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 51 L C 2.157 178.847 176.870 -0.301 0.000 1.085 51 L CA 1.125 55.726 54.840 -0.397 0.000 0.755 51 L CB -0.413 41.251 42.059 -0.659 0.000 0.904 51 L HN 0.232 nan 8.230 nan 0.000 0.435 52 N N 0.378 118.910 118.700 -0.280 0.000 2.223 52 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 52 N C 1.482 176.911 175.510 -0.135 0.000 1.016 52 N CA 1.471 54.407 53.050 -0.189 0.000 0.863 52 N CB -0.049 38.340 38.487 -0.163 0.000 0.983 52 N HN 0.316 nan 8.380 nan 0.000 0.429 53 N N -0.824 117.797 118.700 -0.133 0.000 2.250 53 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 53 N C 1.406 176.889 175.510 -0.044 0.000 1.017 53 N CA 0.481 53.480 53.050 -0.084 0.000 0.866 53 N CB 0.061 38.498 38.487 -0.084 0.000 0.985 53 N HN 0.158 nan 8.380 nan 0.000 0.429 54 L N 1.141 122.350 121.223 -0.024 0.000 2.095 54 L HA 0.132 4.471 4.340 -0.001 0.000 0.204 54 L C 0.313 177.183 176.870 0.000 0.000 1.080 54 L CA 1.031 55.892 54.840 0.036 0.000 0.759 54 L CB -0.123 42.034 42.059 0.163 0.000 0.914 54 L HN -0.000 nan 8.230 nan 0.000 0.439 55 L N 0.334 121.543 121.223 -0.022 0.000 2.439 55 L HA 0.212 4.551 4.340 -0.001 0.000 0.261 55 L C -0.054 176.810 176.870 -0.010 0.000 1.153 55 L CA -0.991 53.844 54.840 -0.009 0.000 0.808 55 L CB 0.113 42.175 42.059 0.004 0.000 1.126 55 L HN 0.030 nan 8.230 nan 0.000 0.460 56 D N 1.438 121.842 120.400 0.007 0.000 2.449 56 D HA 0.084 4.723 4.640 -0.001 0.000 0.236 56 D C -2.191 174.121 176.300 0.019 0.000 1.149 56 D CA -0.770 53.238 54.000 0.012 0.000 0.878 56 D CB 0.276 41.090 40.800 0.023 0.000 1.198 56 D HN 0.213 nan 8.370 nan 0.000 0.446 57 P HA -0.063 nan 4.420 nan 0.000 0.261 57 P C -0.349 177.017 177.300 0.109 0.000 1.173 57 P CA 0.636 63.745 63.100 0.014 0.000 0.760 57 P CB 0.109 31.877 31.700 0.114 0.000 0.783 58 H N 0.072 119.163 119.070 0.036 0.000 3.010 58 H HA -0.194 4.361 4.556 -0.001 0.000 0.272 58 H C 1.165 176.523 175.328 0.049 0.000 1.151 58 H CA 1.288 57.363 56.048 0.044 0.000 1.159 58 H CB -2.100 27.676 29.762 0.024 0.000 1.295 58 H HN 0.464 nan 8.280 nan 0.000 0.344 59 S N -1.248 114.527 115.700 0.125 0.000 2.503 59 S HA 0.022 4.492 4.470 -0.001 0.000 0.217 59 S C 0.591 175.266 174.600 0.125 0.000 0.999 59 S CA -0.287 57.974 58.200 0.101 0.000 0.914 59 S CB 0.221 63.465 63.200 0.073 0.000 0.782 59 S HN 0.301 nan 8.310 nan 0.000 0.520 60 F N 3.999 123.936 119.950 -0.021 0.000 2.541 60 F HA 0.362 4.888 4.527 -0.001 0.000 0.378 60 F C -0.026 175.764 175.800 -0.018 0.000 1.068 60 F CA -1.216 56.766 58.000 -0.030 0.000 1.199 60 F CB 0.351 39.326 39.000 -0.042 0.000 1.091 60 F HN 0.054 nan 8.300 nan 0.000 0.555 61 D N 6.187 126.239 120.400 -0.580 0.000 2.472 61 D HA 0.077 4.716 4.640 -0.001 0.000 0.234 61 D C -0.498 175.288 176.300 -0.856 0.000 1.088 61 D CA -0.267 53.413 54.000 -0.534 0.000 0.882 61 D CB 0.403 41.053 40.800 -0.249 0.000 1.037 61 D HN 0.722 nan 8.370 nan 0.000 0.520 62 E N 2.085 121.679 120.200 -1.011 0.000 2.373 62 E HA 0.281 4.630 4.350 -0.001 0.000 0.267 62 E C -0.944 175.491 176.600 -0.275 0.000 1.032 62 E CA -0.465 55.487 56.400 -0.747 0.000 0.889 62 E CB 1.066 30.504 29.700 -0.437 0.000 0.984 62 E HN 0.097 nan 8.360 nan 0.000 0.425 63 V N 3.665 123.499 119.914 -0.133 0.000 2.540 63 V HA 0.489 4.608 4.120 -0.001 0.000 0.302 63 V C 0.710 176.807 176.094 0.004 0.000 1.035 63 V CA 0.272 62.549 62.300 -0.038 0.000 0.873 63 V CB 1.419 33.241 31.823 -0.001 0.000 0.992 63 V HN 1.016 nan 8.190 nan 0.000 0.428 64 G N 3.859 112.673 108.800 0.023 0.000 2.147 64 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.244 64 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.244 64 G C 0.950 175.854 174.900 0.006 0.000 1.005 64 G CA 0.518 45.640 45.100 0.037 0.000 0.713 64 G HN 1.367 nan 8.290 nan 0.000 0.515 65 A N -0.376 122.410 122.820 -0.057 0.000 1.883 65 A HA 0.237 4.557 4.320 -0.001 0.000 0.217 65 A C 1.822 179.236 177.584 -0.284 0.000 1.186 65 A CA 2.028 53.936 52.037 -0.215 0.000 0.624 65 A CB -0.379 18.387 19.000 -0.391 0.000 0.822 65 A HN 0.806 nan 8.150 nan 0.000 0.444 66 F N -0.602 119.357 119.950 0.016 0.000 2.797 66 F HA 0.212 4.738 4.527 -0.001 0.000 0.302 66 F C 1.095 176.902 175.800 0.012 0.000 1.130 66 F CA -0.140 57.868 58.000 0.013 0.000 1.387 66 F CB -0.044 38.959 39.000 0.004 0.000 1.107 66 F HN 0.028 nan 8.300 nan 0.000 0.577 67 R N 2.296 122.876 120.500 0.133 0.000 2.623 67 R HA 0.172 4.512 4.340 -0.001 0.000 0.271 67 R C -0.757 175.594 176.300 0.085 0.000 1.043 67 R CA 0.500 56.656 56.100 0.093 0.000 1.083 67 R CB 0.267 30.605 30.300 0.064 0.000 0.974 67 R HN 0.096 nan 8.270 nan 0.000 0.436 68 K N 2.745 123.184 120.400 0.065 0.000 2.426 68 K HA 0.220 4.540 4.320 -0.001 0.000 0.251 68 K C -0.848 175.769 176.600 0.028 0.000 0.941 68 K CA -1.056 55.265 56.287 0.057 0.000 0.808 68 K CB 1.427 33.925 32.500 -0.004 0.000 1.265 68 K HN 0.807 nan 8.250 nan 0.000 0.432 69 H N 1.379 120.460 119.070 0.017 0.000 2.852 69 H HA 0.138 4.694 4.556 -0.001 0.000 0.362 69 H C -0.199 175.134 175.328 0.008 0.000 1.122 69 H CA 0.302 56.356 56.048 0.010 0.000 1.419 69 H CB 0.906 30.673 29.762 0.007 0.000 1.401 69 H HN 0.603 nan 8.280 nan 0.000 0.609 70 R N 0.695 121.185 120.500 -0.018 0.000 2.476 70 R HA 0.083 4.423 4.340 -0.001 0.000 0.276 70 R C 0.194 176.498 176.300 0.006 0.000 0.941 70 R CA 0.252 56.309 56.100 -0.071 0.000 1.088 70 R CB 0.472 30.753 30.300 -0.032 0.000 1.216 70 R HN 0.776 nan 8.270 nan 0.000 0.533 71 T N -0.895 113.739 114.554 0.134 0.000 2.898 71 T HA 0.097 4.446 4.350 -0.001 0.000 0.301 71 T C 1.266 176.048 174.700 0.136 0.000 1.049 71 T CA 0.119 62.298 62.100 0.132 0.000 1.095 71 T CB 1.580 70.535 68.868 0.144 0.000 0.976 71 T HN 0.177 nan 8.240 nan 0.000 0.539 72 T N -1.379 113.210 114.554 0.059 0.000 2.992 72 T HA 0.276 4.626 4.350 -0.001 0.000 0.255 72 T C 0.748 175.438 174.700 -0.016 0.000 0.938 72 T CA -0.498 61.620 62.100 0.030 0.000 0.895 72 T CB -0.231 68.630 68.868 -0.012 0.000 1.221 72 T HN 0.491 nan 8.240 nan 0.000 0.512 73 L N 1.604 122.791 121.223 -0.061 0.000 2.482 73 L HA 0.290 4.629 4.340 -0.001 0.000 0.273 73 L C 0.160 176.973 176.870 -0.094 0.000 1.228 73 L CA -0.477 54.232 54.840 -0.220 0.000 0.827 73 L CB -0.497 41.376 42.059 -0.310 0.000 1.099 73 L HN 0.214 nan 8.230 nan 0.000 0.494 74 F N 1.445 121.400 119.950 0.008 0.000 2.907 74 F HA -0.218 4.308 4.527 -0.001 0.000 0.244 74 F C 1.369 177.170 175.800 0.000 0.000 1.007 74 F CA 1.030 59.031 58.000 0.002 0.000 0.872 74 F CB -2.171 36.828 39.000 -0.002 0.000 0.767 74 F HN 0.799 nan 8.300 nan 0.000 0.837 75 G N -1.739 107.118 108.800 0.094 0.000 2.176 75 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.253 75 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.253 75 G C 0.934 175.874 174.900 0.066 0.000 0.979 75 G CA 0.284 45.427 45.100 0.072 0.000 0.641 75 G HN 0.335 nan 8.290 nan 0.000 0.530 76 M N 1.638 121.284 119.600 0.077 0.000 2.374 76 M HA 0.031 4.511 4.480 -0.001 0.000 0.264 76 M C 2.223 178.659 176.300 0.226 0.000 1.067 76 M CA 1.899 57.261 55.300 0.104 0.000 1.103 76 M CB -0.922 31.739 32.600 0.101 0.000 1.402 76 M HN 0.560 nan 8.290 nan 0.000 0.444 77 D N 1.013 121.483 120.400 0.117 0.000 2.219 77 D HA -0.195 4.444 4.640 -0.001 0.000 0.205 77 D C 1.456 177.803 176.300 0.078 0.000 0.970 77 D CA 1.336 55.383 54.000 0.080 0.000 0.851 77 D CB -0.383 40.430 40.800 0.022 0.000 0.943 77 D HN 0.398 nan 8.370 nan 0.000 0.488 78 K N 0.271 120.719 120.400 0.080 0.000 2.354 78 K HA 0.414 4.733 4.320 -0.001 0.000 0.194 78 K C 0.787 177.436 176.600 0.082 0.000 1.038 78 K CA 0.077 56.402 56.287 0.063 0.000 1.052 78 K CB -0.113 32.411 32.500 0.040 0.000 0.861 78 K HN 0.125 nan 8.250 nan 0.000 0.535 79 A N 1.265 124.150 122.820 0.109 0.000 2.477 79 A HA 0.406 4.725 4.320 -0.001 0.000 0.246 79 A C -0.386 177.288 177.584 0.149 0.000 1.078 79 A CA -0.450 51.633 52.037 0.076 0.000 0.770 79 A CB 0.306 19.292 19.000 -0.023 0.000 1.011 79 A HN 0.095 nan 8.150 nan 0.000 0.494 80 V N 3.849 123.812 119.914 0.083 0.000 2.328 80 V HA 0.347 4.467 4.120 -0.001 0.000 0.278 80 V C -0.366 175.759 176.094 0.052 0.000 1.021 80 V CA -0.205 62.152 62.300 0.095 0.000 0.838 80 V CB 1.245 33.101 31.823 0.056 0.000 0.999 80 V HN 0.602 nan 8.190 nan 0.000 0.447 81 V N 7.110 127.073 119.914 0.082 0.000 2.315 81 V HA 0.293 4.412 4.120 -0.001 0.000 0.265 81 V C -2.468 173.654 176.094 0.047 0.000 1.019 81 V CA -1.930 60.379 62.300 0.015 0.000 0.824 81 V CB 1.158 32.931 31.823 -0.084 0.000 1.072 81 V HN 0.689 nan 8.190 nan 0.000 0.448 82 P HA 0.044 nan 4.420 nan 0.000 0.258 82 P C 0.931 178.232 177.300 0.001 0.000 1.172 82 P CA 1.298 64.402 63.100 0.007 0.000 0.762 82 P CB 0.533 32.223 31.700 -0.015 0.000 0.764 83 A N 4.368 127.188 122.820 -0.000 0.000 2.910 83 A HA -0.290 4.030 4.320 -0.001 0.000 0.267 83 A C 1.233 178.835 177.584 0.030 0.000 1.310 83 A CA 1.366 53.404 52.037 0.002 0.000 0.934 83 A CB -2.587 16.401 19.000 -0.018 0.000 1.057 83 A HN 0.603 nan 8.150 nan 0.000 0.742 84 D N -3.820 116.608 120.400 0.047 0.000 2.911 84 D HA -0.028 4.611 4.640 -0.001 0.000 0.227 84 D C 1.658 177.973 176.300 0.024 0.000 1.164 84 D CA 3.112 57.140 54.000 0.047 0.000 0.782 84 D CB -1.380 39.462 40.800 0.070 0.000 1.094 84 D HN 2.445 nan 8.370 nan 0.000 0.425 85 G N -2.463 106.346 108.800 0.015 0.000 2.159 85 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.256 85 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.256 85 G C 0.211 175.139 174.900 0.047 0.000 0.977 85 G CA 0.425 45.537 45.100 0.019 0.000 0.652 85 G HN 1.208 nan 8.290 nan 0.000 0.531 86 V N 0.067 120.005 119.914 0.040 0.000 2.808 86 V HA 0.682 4.801 4.120 -0.001 0.000 0.308 86 V C -0.456 175.651 176.094 0.022 0.000 1.099 86 V CA -0.639 61.684 62.300 0.038 0.000 0.920 86 V CB 2.342 34.186 31.823 0.035 0.000 1.014 86 V HN 0.549 nan 8.190 nan 0.000 0.425 87 V N 5.713 125.637 119.914 0.016 0.000 2.370 87 V HA 0.672 4.791 4.120 -0.001 0.000 0.283 87 V C 0.246 176.399 176.094 0.098 0.000 1.023 87 V CA -0.064 62.271 62.300 0.058 0.000 0.857 87 V CB 1.555 33.385 31.823 0.012 0.000 0.985 87 V HN 1.040 nan 8.190 nan 0.000 0.443 88 T N 1.486 116.148 114.554 0.180 0.000 2.893 88 T HA 0.962 5.312 4.350 -0.001 0.000 0.291 88 T C -0.069 174.803 174.700 0.286 0.000 1.028 88 T CA -0.104 62.115 62.100 0.197 0.000 0.995 88 T CB 2.241 71.165 68.868 0.093 0.000 1.051 88 T HN 1.224 nan 8.240 nan 0.000 0.470 89 G N 0.916 109.913 108.800 0.329 0.000 2.335 89 G HA2 0.513 4.473 3.960 -0.001 0.000 0.291 89 G HA3 0.513 4.473 3.960 -0.001 0.000 0.291 89 G C -1.917 173.081 174.900 0.163 0.000 1.261 89 G CA -0.958 44.233 45.100 0.153 0.000 0.871 89 G HN 0.756 nan 8.290 nan 0.000 0.491 90 R N -0.006 120.462 120.500 -0.053 0.000 2.670 90 R HA 0.779 5.118 4.340 -0.001 0.000 0.289 90 R C -0.169 176.107 176.300 -0.041 0.000 0.965 90 R CA 0.260 56.239 56.100 -0.201 0.000 0.899 90 R CB 1.380 31.474 30.300 -0.344 0.000 1.173 90 R HN 1.393 nan 8.270 nan 0.000 0.456 91 G N 0.123 108.909 108.800 -0.022 0.000 2.706 91 G HA2 0.447 4.407 3.960 -0.001 0.000 0.307 91 G HA3 0.447 4.407 3.960 -0.001 0.000 0.307 91 G C -1.329 173.575 174.900 0.006 0.000 1.307 91 G CA -0.240 44.893 45.100 0.056 0.000 0.790 91 G HN 0.623 nan 8.290 nan 0.000 0.503 92 T N -2.175 112.394 114.554 0.024 0.000 2.906 92 T HA 0.753 5.102 4.350 -0.001 0.000 0.295 92 T C -0.989 173.716 174.700 0.009 0.000 1.061 92 T CA -0.622 61.484 62.100 0.010 0.000 1.000 92 T CB 1.929 70.802 68.868 0.010 0.000 1.103 92 T HN 0.515 nan 8.240 nan 0.000 0.486 93 I N 2.845 123.414 120.570 -0.002 0.000 2.439 93 I HA 0.336 4.505 4.170 -0.001 0.000 0.283 93 I C -0.577 175.530 176.117 -0.018 0.000 1.023 93 I CA -0.993 60.300 61.300 -0.012 0.000 1.100 93 I CB 1.646 39.632 38.000 -0.023 0.000 1.238 93 I HN 0.651 nan 8.210 nan 0.000 0.445 94 L N 6.867 128.079 121.223 -0.018 0.000 3.678 94 L HA -0.257 4.082 4.340 -0.001 0.000 0.425 94 L C 1.281 178.144 176.870 -0.013 0.000 1.240 94 L CA 1.501 56.329 54.840 -0.021 0.000 0.876 94 L CB -1.701 40.337 42.059 -0.035 0.000 1.766 94 L HN 1.078 nan 8.230 nan 0.000 0.917 95 G N -1.585 107.212 108.800 -0.005 0.000 2.267 95 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.257 95 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.257 95 G C 0.640 175.542 174.900 0.002 0.000 0.998 95 G CA 0.393 45.493 45.100 0.000 0.000 0.620 95 G HN 0.517 nan 8.290 nan 0.000 0.529 96 R N 1.458 121.958 120.500 -0.001 0.000 2.298 96 R HA 0.416 4.755 4.340 -0.001 0.000 0.310 96 R C -2.539 173.767 176.300 0.009 0.000 1.068 96 R CA -1.612 54.491 56.100 0.005 0.000 0.957 96 R CB 0.650 30.951 30.300 0.000 0.000 1.003 96 R HN 0.155 nan 8.270 nan 0.000 0.454 97 P HA -0.018 nan 4.420 nan 0.000 0.268 97 P C -0.786 176.530 177.300 0.026 0.000 1.204 97 P CA -0.114 62.991 63.100 0.009 0.000 0.768 97 P CB 0.892 32.609 31.700 0.028 0.000 0.842 98 V N 0.673 120.578 119.914 -0.015 0.000 3.188 98 V HA 0.629 4.749 4.120 -0.001 0.000 0.305 98 V C -1.194 174.856 176.094 -0.074 0.000 1.232 98 V CA -0.873 61.451 62.300 0.042 0.000 1.043 98 V CB 2.178 34.025 31.823 0.040 0.000 1.068 98 V HN 0.421 nan 8.190 nan 0.000 0.439 99 H N 0.595 119.758 119.070 0.156 0.000 2.572 99 H HA 0.969 5.525 4.556 -0.001 0.000 0.359 99 H C 0.050 175.501 175.328 0.206 0.000 1.134 99 H CA 0.536 56.713 56.048 0.215 0.000 1.187 99 H CB 1.971 31.890 29.762 0.262 0.000 1.597 99 H HN 1.309 nan 8.280 nan 0.000 0.524 100 A N 1.254 124.232 122.820 0.263 0.000 2.587 100 A HA 0.869 5.188 4.320 -0.001 0.000 0.293 100 A C -1.478 176.139 177.584 0.056 0.000 1.087 100 A CA -0.205 51.854 52.037 0.037 0.000 0.692 100 A CB 1.356 20.362 19.000 0.010 0.000 1.291 100 A HN 0.815 nan 8.150 nan 0.000 0.407 101 A N -0.070 122.649 122.820 -0.170 0.000 2.435 101 A HA 0.891 5.210 4.320 -0.001 0.000 0.304 101 A C -0.507 176.985 177.584 -0.154 0.000 1.064 101 A CA -0.148 51.718 52.037 -0.286 0.000 0.727 101 A CB 1.646 20.161 19.000 -0.808 0.000 1.284 101 A HN 1.892 nan 8.150 nan 0.000 0.415 102 S N 1.006 116.673 115.700 -0.055 0.000 2.750 102 S HA 0.356 4.825 4.470 -0.001 0.000 0.276 102 S C -0.922 173.737 174.600 0.099 0.000 1.165 102 S CA -0.400 57.860 58.200 0.101 0.000 1.047 102 S CB 0.671 63.842 63.200 -0.048 0.000 1.056 102 S HN 0.714 nan 8.310 nan 0.000 0.481 103 Q N 2.220 122.160 119.800 0.233 0.000 2.352 103 Q HA 0.189 4.528 4.340 -0.001 0.000 0.260 103 Q C -0.815 175.270 176.000 0.141 0.000 0.976 103 Q CA -0.060 55.869 55.803 0.210 0.000 0.881 103 Q CB 0.679 29.596 28.738 0.297 0.000 1.235 103 Q HN 0.530 nan 8.270 nan 0.000 0.419 104 D N 2.127 122.591 120.400 0.107 0.000 2.473 104 D HA 0.051 4.690 4.640 -0.001 0.000 0.226 104 D C -0.188 176.172 176.300 0.100 0.000 1.089 104 D CA -0.416 53.629 54.000 0.076 0.000 0.883 104 D CB 0.233 41.045 40.800 0.020 0.000 1.029 104 D HN 0.465 nan 8.370 nan 0.000 0.517 105 F N 2.585 122.544 119.950 0.015 0.000 2.333 105 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 105 F C 2.305 178.105 175.800 0.000 0.000 1.083 105 F CA 1.783 59.794 58.000 0.019 0.000 1.395 105 F CB -0.054 38.958 39.000 0.021 0.000 1.056 105 F HN 0.401 nan 8.300 nan 0.000 0.529 106 T N -2.339 112.209 114.554 -0.010 0.000 3.098 106 T HA 0.013 4.362 4.350 -0.001 0.000 0.266 106 T C 0.637 175.254 174.700 -0.138 0.000 1.145 106 T CA 0.592 62.644 62.100 -0.081 0.000 1.092 106 T CB -0.868 67.982 68.868 -0.031 0.000 0.908 106 T HN -0.076 nan 8.240 nan 0.000 0.526 107 V N 2.802 122.631 119.914 -0.142 0.000 2.293 107 V HA 0.396 4.515 4.120 -0.001 0.000 0.275 107 V C 0.372 176.366 176.094 -0.167 0.000 1.021 107 V CA -0.710 61.517 62.300 -0.121 0.000 0.815 107 V CB 0.282 32.066 31.823 -0.066 0.000 1.025 107 V HN 0.574 nan 8.190 nan 0.000 0.448 108 M N 3.581 123.071 119.600 -0.184 0.000 2.249 108 M HA -0.225 4.254 4.480 -0.001 0.000 0.198 108 M C 1.247 177.391 176.300 -0.260 0.000 0.394 108 M CA 1.059 56.249 55.300 -0.184 0.000 0.427 108 M CB -1.273 31.249 32.600 -0.130 0.000 1.307 108 M HN 1.120 nan 8.290 nan 0.000 0.924 109 G N -0.724 107.769 108.800 -0.511 0.000 2.258 109 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.274 109 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.274 109 G C 1.004 175.652 174.900 -0.419 0.000 1.021 109 G CA 0.940 45.515 45.100 -0.875 0.000 0.798 109 G HN 1.896 nan 8.290 nan 0.000 0.507 110 G N -1.298 107.365 108.800 -0.228 0.000 2.180 110 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.263 110 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.263 110 G C 0.954 175.906 174.900 0.086 0.000 0.989 110 G CA 1.461 46.586 45.100 0.041 0.000 0.692 110 G HN 2.454 nan 8.290 nan 0.000 0.526 111 S N -0.422 115.290 115.700 0.019 0.000 2.558 111 S HA 0.448 4.917 4.470 -0.001 0.000 0.293 111 S C 0.772 175.399 174.600 0.044 0.000 1.292 111 S CA 0.353 58.579 58.200 0.043 0.000 1.063 111 S CB 1.642 64.836 63.200 -0.011 0.000 0.831 111 S HN 1.907 nan 8.310 nan 0.000 0.499 112 A N 3.914 126.768 122.820 0.057 0.000 2.666 112 A HA 0.551 4.870 4.320 -0.001 0.000 0.301 112 A C 1.024 178.555 177.584 -0.087 0.000 1.470 112 A CA -0.199 51.851 52.037 0.022 0.000 1.159 112 A CB -1.072 17.949 19.000 0.034 0.000 1.116 112 A HN 1.226 nan 8.150 nan 0.000 0.548 113 G N 0.835 109.615 108.800 -0.034 0.000 2.606 113 G HA2 0.288 4.247 3.960 -0.001 0.000 0.252 113 G HA3 0.288 4.247 3.960 -0.001 0.000 0.252 113 G C 0.774 175.650 174.900 -0.039 0.000 1.206 113 G CA 0.289 45.362 45.100 -0.044 0.000 0.861 113 G HN 0.849 nan 8.290 nan 0.000 0.561 114 E N -0.179 120.002 120.200 -0.031 0.000 2.085 114 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 114 E C 2.074 178.680 176.600 0.010 0.000 0.994 114 E CA 1.763 58.150 56.400 -0.023 0.000 0.801 114 E CB -0.257 29.437 29.700 -0.009 0.000 0.743 114 E HN 0.438 nan 8.360 nan 0.000 0.453 115 T N 0.787 115.362 114.554 0.035 0.000 2.821 115 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 115 T C 1.778 176.505 174.700 0.045 0.000 1.046 115 T CA 1.272 63.399 62.100 0.045 0.000 1.139 115 T CB -0.167 68.743 68.868 0.071 0.000 0.871 115 T HN 0.289 nan 8.240 nan 0.000 0.454 116 Q N 0.726 120.554 119.800 0.047 0.000 2.061 116 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 116 Q C 2.376 178.420 176.000 0.073 0.000 0.984 116 Q CA 1.590 57.428 55.803 0.059 0.000 0.846 116 Q CB -0.161 28.618 28.738 0.068 0.000 0.902 116 Q HN 0.393 nan 8.270 nan 0.000 0.421 117 S N -0.185 115.561 115.700 0.076 0.000 2.402 117 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 117 S C 1.878 176.518 174.600 0.066 0.000 1.021 117 S CA 1.450 59.715 58.200 0.107 0.000 0.974 117 S CB -0.238 63.020 63.200 0.097 0.000 0.800 117 S HN 0.476 nan 8.310 nan 0.000 0.484 118 T N 2.095 116.672 114.554 0.039 0.000 2.821 118 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 118 T C 1.770 176.481 174.700 0.019 0.000 1.046 118 T CA 1.019 63.134 62.100 0.024 0.000 1.139 118 T CB -0.122 68.756 68.868 0.018 0.000 0.871 118 T HN 0.379 nan 8.240 nan 0.000 0.454 119 K N 0.506 120.920 120.400 0.024 0.000 2.057 119 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 119 K C 2.307 178.906 176.600 -0.002 0.000 1.049 119 K CA 0.971 57.268 56.287 0.017 0.000 0.931 119 K CB -0.389 32.126 32.500 0.024 0.000 0.714 119 K HN 0.141 nan 8.250 nan 0.000 0.440 120 V N 0.931 120.840 119.914 -0.008 0.000 2.295 120 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 120 V C 2.249 178.297 176.094 -0.076 0.000 1.049 120 V CA 1.472 63.740 62.300 -0.052 0.000 1.024 120 V CB -0.264 31.546 31.823 -0.022 0.000 0.648 120 V HN 0.091 nan 8.190 nan 0.000 0.447 121 V N 0.078 119.975 119.914 -0.028 0.000 2.343 121 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 121 V C 2.391 178.440 176.094 -0.075 0.000 1.051 121 V CA 2.113 64.385 62.300 -0.047 0.000 1.036 121 V CB -0.718 31.111 31.823 0.009 0.000 0.654 121 V HN 0.649 nan 8.190 nan 0.000 0.451 122 E N -0.142 120.032 120.200 -0.044 0.000 2.110 122 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 122 E C 2.241 178.803 176.600 -0.064 0.000 0.988 122 E CA 1.741 58.117 56.400 -0.040 0.000 0.804 122 E CB -0.317 29.376 29.700 -0.011 0.000 0.745 122 E HN 0.573 nan 8.360 nan 0.000 0.458 123 T N 1.031 115.549 114.554 -0.061 0.000 2.821 123 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 123 T C 1.877 176.459 174.700 -0.198 0.000 1.046 123 T CA 0.973 63.054 62.100 -0.031 0.000 1.139 123 T CB -0.077 68.849 68.868 0.095 0.000 0.871 123 T HN 0.116 nan 8.240 nan 0.000 0.454 124 M N 0.759 120.131 119.600 -0.381 0.000 2.132 124 M HA -0.050 4.429 4.480 -0.001 0.000 0.263 124 M C 2.402 178.524 176.300 -0.296 0.000 1.065 124 M CA 1.245 56.204 55.300 -0.569 0.000 1.122 124 M CB -0.260 31.973 32.600 -0.613 0.000 1.365 124 M HN 0.072 nan 8.290 nan 0.000 0.411 125 E N 0.283 120.367 120.200 -0.193 0.000 2.153 125 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 125 E C 2.103 178.609 176.600 -0.155 0.000 0.988 125 E CA 1.009 57.335 56.400 -0.123 0.000 0.811 125 E CB -0.253 29.407 29.700 -0.067 0.000 0.746 125 E HN 0.543 nan 8.360 nan 0.000 0.466 126 Q N 0.130 119.795 119.800 -0.224 0.000 2.123 126 Q HA 0.003 4.342 4.340 -0.001 0.000 0.199 126 Q C 2.135 177.800 176.000 -0.560 0.000 0.966 126 Q CA 1.167 56.779 55.803 -0.319 0.000 0.845 126 Q CB -0.480 28.081 28.738 -0.295 0.000 0.907 126 Q HN 0.242 nan 8.270 nan 0.000 0.439 127 A N 0.910 123.347 122.820 -0.637 0.000 1.902 127 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 127 A C 2.140 179.654 177.584 -0.117 0.000 1.181 127 A CA 1.296 53.107 52.037 -0.378 0.000 0.623 127 A CB -0.606 18.362 19.000 -0.055 0.000 0.818 127 A HN 0.318 nan 8.150 nan 0.000 0.443 128 L N -0.842 120.316 121.223 -0.108 0.000 2.027 128 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 128 L C 2.249 179.104 176.870 -0.024 0.000 1.074 128 L CA 1.966 56.785 54.840 -0.035 0.000 0.745 128 L CB -0.591 41.445 42.059 -0.038 0.000 0.898 128 L HN 0.346 nan 8.230 nan 0.000 0.433 129 L N -0.644 120.548 121.223 -0.051 0.000 2.083 129 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 129 L C 2.258 179.128 176.870 -0.000 0.000 1.083 129 L CA 2.379 57.204 54.840 -0.024 0.000 0.752 129 L CB -0.799 41.241 42.059 -0.033 0.000 0.899 129 L HN 0.618 nan 8.230 nan 0.000 0.433 130 T N -4.178 110.377 114.554 0.001 0.000 3.086 130 T HA 0.340 4.689 4.350 -0.001 0.000 0.250 130 T C 1.250 175.994 174.700 0.074 0.000 1.074 130 T CA 0.178 62.311 62.100 0.054 0.000 0.988 130 T CB -0.199 68.739 68.868 0.118 0.000 0.988 130 T HN 0.576 nan 8.240 nan 0.000 0.530 131 G N 2.045 110.882 108.800 0.061 0.000 2.272 131 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.280 131 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.280 131 G C 0.088 175.058 174.900 0.117 0.000 1.067 131 G CA 0.399 45.550 45.100 0.085 0.000 0.902 131 G HN 1.218 nan 8.290 nan 0.000 0.500 132 T N -2.682 111.960 114.554 0.148 0.000 2.942 132 T HA 0.797 5.147 4.350 -0.001 0.000 0.289 132 T C -2.757 172.064 174.700 0.202 0.000 1.044 132 T CA -2.092 60.121 62.100 0.188 0.000 1.023 132 T CB 3.389 72.429 68.868 0.287 0.000 1.123 132 T HN -0.019 nan 8.240 nan 0.000 0.512 133 P HA 0.335 nan 4.420 nan 0.000 0.270 133 P C -1.411 176.050 177.300 0.268 0.000 1.223 133 P CA -0.346 62.849 63.100 0.159 0.000 0.785 133 P CB 0.198 31.941 31.700 0.072 0.000 0.923 134 F N 2.584 122.595 119.950 0.101 0.000 2.518 134 F HA 0.560 5.086 4.527 -0.001 0.000 0.323 134 F C -1.622 174.239 175.800 0.102 0.000 1.129 134 F CA -0.813 57.258 58.000 0.118 0.000 0.920 134 F CB 0.842 39.913 39.000 0.119 0.000 1.160 134 F HN 0.004 nan 8.300 nan 0.000 0.440 135 L N 7.086 127.896 121.223 -0.688 0.000 2.362 135 L HA 0.528 4.867 4.340 -0.001 0.000 0.271 135 L C -1.336 175.064 176.870 -0.782 0.000 1.002 135 L CA -0.556 53.931 54.840 -0.589 0.000 0.818 135 L CB 2.074 43.941 42.059 -0.321 0.000 1.298 135 L HN 0.677 nan 8.230 nan 0.000 0.420 136 F N 2.478 121.998 119.950 -0.717 0.000 2.562 136 F HA 0.514 5.040 4.527 -0.001 0.000 0.319 136 F C -1.193 174.356 175.800 -0.418 0.000 1.154 136 F CA -0.750 56.908 58.000 -0.569 0.000 0.931 136 F CB 1.211 39.871 39.000 -0.568 0.000 1.198 136 F HN 0.234 nan 8.300 nan 0.000 0.444 137 F N 5.931 126.034 119.950 0.256 0.000 2.404 137 F HA 0.316 4.842 4.527 -0.001 0.000 0.358 137 F C -0.690 175.159 175.800 0.081 0.000 1.120 137 F CA -0.439 57.636 58.000 0.126 0.000 1.144 137 F CB 0.501 39.538 39.000 0.063 0.000 1.133 137 F HN 0.302 nan 8.300 nan 0.000 0.495 138 Y N 2.042 122.390 120.300 0.079 0.000 2.323 138 Y HA 0.392 4.942 4.550 -0.001 0.000 0.331 138 Y C 0.042 175.974 175.900 0.052 0.000 1.092 138 Y CA -0.535 57.529 58.100 -0.061 0.000 1.150 138 Y CB 1.148 39.437 38.460 -0.285 0.000 1.200 138 Y HN 0.404 nan 8.280 nan 0.000 0.472 139 D N 1.892 122.439 120.400 0.244 0.000 2.634 139 D HA 0.179 4.819 4.640 -0.001 0.000 0.236 139 D C -1.420 175.065 176.300 0.307 0.000 1.323 139 D CA -0.049 54.067 54.000 0.193 0.000 0.884 139 D CB 0.693 41.602 40.800 0.181 0.000 1.496 139 D HN 0.418 nan 8.370 nan 0.000 0.525 140 S N 0.425 116.289 115.700 0.274 0.000 2.550 140 S HA 0.642 5.111 4.470 -0.001 0.000 0.270 140 S C 0.703 175.464 174.600 0.269 0.000 1.145 140 S CA -0.122 58.271 58.200 0.321 0.000 0.852 140 S CB 1.345 64.713 63.200 0.280 0.000 1.119 140 S HN 0.207 nan 8.310 nan 0.000 0.465 141 G N 0.994 109.953 108.800 0.266 0.000 3.088 141 G HA2 0.507 4.467 3.960 -0.001 0.000 0.212 141 G HA3 0.507 4.467 3.960 -0.001 0.000 0.212 141 G C 0.977 175.982 174.900 0.174 0.000 1.173 141 G CA 0.402 45.627 45.100 0.209 0.000 0.779 141 G HN 1.660 nan 8.290 nan 0.000 0.540 142 G N -0.778 108.149 108.800 0.213 0.000 2.548 142 G HA2 0.354 4.313 3.960 -0.001 0.000 0.208 142 G HA3 0.354 4.313 3.960 -0.001 0.000 0.208 142 G C 0.246 175.280 174.900 0.223 0.000 1.308 142 G CA -0.312 44.960 45.100 0.288 0.000 0.924 142 G HN 1.343 nan 8.290 nan 0.000 0.540 143 A N 0.017 122.924 122.820 0.145 0.000 2.546 143 A HA 0.535 4.854 4.320 -0.001 0.000 0.243 143 A C 1.074 178.608 177.584 -0.083 0.000 1.063 143 A CA 1.109 53.015 52.037 -0.218 0.000 0.757 143 A CB 0.049 18.885 19.000 -0.274 0.000 0.991 143 A HN 1.185 nan 8.150 nan 0.000 0.503 144 R N 2.976 123.410 120.500 -0.110 0.000 2.457 144 R HA 0.120 4.459 4.340 -0.001 0.000 0.335 144 R C 0.604 176.877 176.300 -0.045 0.000 1.003 144 R CA -0.029 56.036 56.100 -0.059 0.000 1.003 144 R CB -0.279 29.981 30.300 -0.067 0.000 0.950 144 R HN 0.792 nan 8.270 nan 0.000 0.428 145 I N 3.566 124.118 120.570 -0.029 0.000 2.335 145 I HA -0.338 3.831 4.170 -0.001 0.000 0.251 145 I C 1.710 177.809 176.117 -0.030 0.000 1.129 145 I CA 1.374 62.655 61.300 -0.031 0.000 1.402 145 I CB -0.054 37.922 38.000 -0.040 0.000 1.069 145 I HN 0.686 nan 8.210 nan 0.000 0.424 146 Q N 0.554 120.350 119.800 -0.008 0.000 2.291 146 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 146 Q C 1.481 177.577 176.000 0.159 0.000 0.970 146 Q CA 1.016 56.868 55.803 0.081 0.000 0.876 146 Q CB -0.080 28.718 28.738 0.100 0.000 0.935 146 Q HN 0.512 nan 8.270 nan 0.000 0.455 147 E N -0.398 119.843 120.200 0.068 0.000 2.465 147 E HA 0.135 4.484 4.350 -0.001 0.000 0.191 147 E C 1.001 177.633 176.600 0.053 0.000 1.053 147 E CA 0.080 56.516 56.400 0.061 0.000 0.869 147 E CB 0.158 29.865 29.700 0.012 0.000 0.977 147 E HN 0.383 nan 8.360 nan 0.000 0.483 148 G N 2.805 111.640 108.800 0.059 0.000 2.684 148 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.332 148 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.332 148 G C 1.084 175.999 174.900 0.024 0.000 1.306 148 G CA 0.844 45.974 45.100 0.050 0.000 1.002 148 G HN 0.469 nan 8.290 nan 0.000 0.545 149 I N -1.299 119.291 120.570 0.033 0.000 2.916 149 I HA 0.060 4.230 4.170 -0.001 0.000 0.267 149 I C 1.645 177.763 176.117 0.003 0.000 1.263 149 I CA 2.203 63.515 61.300 0.020 0.000 1.471 149 I CB -0.362 37.654 38.000 0.027 0.000 1.089 149 I HN 0.237 nan 8.210 nan 0.000 0.468 150 D N 1.997 122.398 120.400 0.001 0.000 2.123 150 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 150 D C 2.580 178.853 176.300 -0.046 0.000 0.976 150 D CA 1.997 55.990 54.000 -0.011 0.000 0.831 150 D CB -0.083 40.719 40.800 0.004 0.000 0.974 150 D HN 0.582 nan 8.370 nan 0.000 0.469 151 S N 0.487 116.143 115.700 -0.073 0.000 2.428 151 S HA -0.028 4.442 4.470 -0.001 0.000 0.230 151 S C 2.118 176.580 174.600 -0.230 0.000 1.014 151 S CA 0.106 58.205 58.200 -0.168 0.000 0.957 151 S CB -0.466 62.618 63.200 -0.192 0.000 0.784 151 S HN 0.203 nan 8.310 nan 0.000 0.499 152 L N 1.457 122.611 121.223 -0.114 0.000 1.994 152 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 152 L C 2.849 179.703 176.870 -0.025 0.000 1.071 152 L CA 1.955 56.768 54.840 -0.044 0.000 0.745 152 L CB -0.835 41.234 42.059 0.018 0.000 0.892 152 L HN 0.512 nan 8.230 nan 0.000 0.431 153 S N -0.368 115.316 115.700 -0.027 0.000 2.399 153 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 153 S C 1.901 176.480 174.600 -0.034 0.000 1.022 153 S CA 1.296 59.485 58.200 -0.018 0.000 0.983 153 S CB -0.438 62.752 63.200 -0.017 0.000 0.803 153 S HN 0.658 nan 8.310 nan 0.000 0.480 154 G N -0.544 108.219 108.800 -0.062 0.000 2.440 154 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 154 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 154 G C 1.289 176.188 174.900 -0.002 0.000 1.154 154 G CA 0.845 45.918 45.100 -0.045 0.000 0.767 154 G HN 0.659 nan 8.290 nan 0.000 0.552 155 Y N 0.844 121.019 120.300 -0.208 0.000 2.242 155 Y HA -0.098 4.451 4.550 -0.001 0.000 0.291 155 Y C 3.158 178.578 175.900 -0.800 0.000 1.137 155 Y CA 0.138 57.910 58.100 -0.547 0.000 1.181 155 Y CB -0.099 38.071 38.460 -0.484 0.000 0.989 155 Y HN 0.307 nan 8.280 nan 0.000 0.527 156 G N 0.470 109.159 108.800 -0.185 0.000 2.446 156 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 156 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 156 G C 1.545 176.450 174.900 0.009 0.000 1.168 156 G CA 0.975 46.047 45.100 -0.047 0.000 0.771 156 G HN 0.309 nan 8.290 nan 0.000 0.551 157 K N -0.530 119.866 120.400 -0.006 0.000 2.057 157 K HA 0.036 4.355 4.320 -0.001 0.000 0.207 157 K C 2.482 179.147 176.600 0.109 0.000 1.049 157 K CA 1.224 57.540 56.287 0.048 0.000 0.931 157 K CB -0.241 32.268 32.500 0.014 0.000 0.714 157 K HN 0.347 nan 8.250 nan 0.000 0.440 158 M N 0.259 119.881 119.600 0.037 0.000 2.117 158 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 158 M C 1.444 177.884 176.300 0.234 0.000 1.065 158 M CA 1.661 57.025 55.300 0.107 0.000 1.114 158 M CB 0.005 32.670 32.600 0.109 0.000 1.361 158 M HN -0.016 nan 8.290 nan 0.000 0.408 159 F N -0.202 119.861 119.950 0.188 0.000 2.134 159 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 159 F C 2.194 178.075 175.800 0.135 0.000 1.097 159 F CA 1.029 59.112 58.000 0.138 0.000 1.264 159 F CB -1.655 37.413 39.000 0.112 0.000 1.001 159 F HN 0.180 nan 8.300 nan 0.000 0.479 160 F N 0.799 120.879 119.950 0.217 0.000 2.171 160 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 160 F C 2.308 178.159 175.800 0.086 0.000 1.090 160 F CA 1.323 59.395 58.000 0.120 0.000 1.293 160 F CB -0.418 38.629 39.000 0.079 0.000 1.013 160 F HN -0.071 nan 8.300 nan 0.000 0.486 161 A N 0.148 123.122 122.820 0.257 0.000 1.930 161 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 161 A C 1.937 179.544 177.584 0.039 0.000 1.175 161 A CA 1.917 54.028 52.037 0.123 0.000 0.627 161 A CB -1.095 17.966 19.000 0.101 0.000 0.815 161 A HN 0.564 nan 8.150 nan 0.000 0.443 162 N N -0.251 118.512 118.700 0.105 0.000 2.104 162 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 162 N C 1.489 177.015 175.510 0.028 0.000 1.024 162 N CA 1.541 54.658 53.050 0.111 0.000 0.853 162 N CB -0.206 38.394 38.487 0.188 0.000 1.008 162 N HN 0.255 nan 8.380 nan 0.000 0.424 163 V N 1.171 121.058 119.914 -0.046 0.000 2.427 163 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 163 V C 2.231 178.214 176.094 -0.184 0.000 1.051 163 V CA 1.382 63.600 62.300 -0.137 0.000 1.048 163 V CB -0.442 31.249 31.823 -0.220 0.000 0.666 163 V HN 0.309 nan 8.190 nan 0.000 0.456 164 K N -0.142 120.111 120.400 -0.246 0.000 2.057 164 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 164 K C 1.965 178.520 176.600 -0.075 0.000 1.049 164 K CA 1.565 57.734 56.287 -0.197 0.000 0.931 164 K CB -0.149 32.258 32.500 -0.156 0.000 0.714 164 K HN 0.297 nan 8.250 nan 0.000 0.440 165 L N 1.123 122.329 121.223 -0.029 0.000 2.395 165 L HA 0.039 4.379 4.340 -0.001 0.000 0.218 165 L C 0.990 177.909 176.870 0.080 0.000 1.130 165 L CA 0.734 55.594 54.840 0.033 0.000 0.826 165 L CB -0.410 41.679 42.059 0.051 0.000 0.941 165 L HN 0.014 nan 8.230 nan 0.000 0.451 166 S N 0.004 115.730 115.700 0.044 0.000 2.596 166 S HA 0.285 4.754 4.470 -0.001 0.000 0.298 166 S C 1.404 176.020 174.600 0.028 0.000 1.255 166 S CA 0.616 58.854 58.200 0.064 0.000 1.083 166 S CB -0.224 62.973 63.200 -0.006 0.000 0.837 166 S HN 0.707 nan 8.310 nan 0.000 0.499 167 G N 2.876 111.724 108.800 0.081 0.000 2.184 167 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.264 167 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.264 167 G C 0.563 175.273 174.900 -0.315 0.000 0.975 167 G CA 0.397 45.346 45.100 -0.251 0.000 0.642 167 G HN 0.812 nan 8.290 nan 0.000 0.536 168 V N -0.541 119.396 119.914 0.039 0.000 2.854 168 V HA 0.422 4.542 4.120 -0.001 0.000 0.236 168 V C 1.300 177.599 176.094 0.342 0.000 1.157 168 V CA 1.378 63.727 62.300 0.082 0.000 1.187 168 V CB 0.710 32.567 31.823 0.057 0.000 0.949 168 V HN 1.108 nan 8.190 nan 0.000 0.488 169 V N -2.243 117.911 119.914 0.399 0.000 2.735 169 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 169 V C -3.132 173.134 176.094 0.287 0.000 1.061 169 V CA -2.860 59.650 62.300 0.349 0.000 0.913 169 V CB 1.548 33.496 31.823 0.207 0.000 1.005 169 V HN 0.135 nan 8.190 nan 0.000 0.428 170 P HA 0.326 nan 4.420 nan 0.000 0.268 170 P C -1.021 176.365 177.300 0.143 0.000 1.205 170 P CA 0.163 63.190 63.100 -0.121 0.000 0.771 170 P CB 0.266 31.809 31.700 -0.261 0.000 0.858 171 Q N 2.148 122.076 119.800 0.214 0.000 2.310 171 Q HA 0.550 4.889 4.340 -0.001 0.000 0.270 171 Q C -0.753 175.353 176.000 0.177 0.000 1.025 171 Q CA -0.393 55.565 55.803 0.257 0.000 0.772 171 Q CB 1.823 30.760 28.738 0.331 0.000 1.253 171 Q HN 0.408 nan 8.270 nan 0.000 0.450 172 I N 1.811 122.439 120.570 0.096 0.000 2.389 172 I HA 0.607 4.776 4.170 -0.001 0.000 0.288 172 I C -0.458 175.663 176.117 0.007 0.000 0.999 172 I CA -0.774 60.556 61.300 0.050 0.000 1.129 172 I CB 1.759 39.737 38.000 -0.037 0.000 1.288 172 I HN 0.564 nan 8.210 nan 0.000 0.444 173 A N 7.418 130.275 122.820 0.063 0.000 2.317 173 A HA 0.862 5.181 4.320 -0.001 0.000 0.327 173 A C -0.761 176.827 177.584 0.006 0.000 1.178 173 A CA -0.394 51.713 52.037 0.117 0.000 0.817 173 A CB 0.617 19.672 19.000 0.092 0.000 1.189 173 A HN 0.614 nan 8.150 nan 0.000 0.489 174 I N 3.753 124.310 120.570 -0.023 0.000 2.411 174 I HA 0.262 4.431 4.170 -0.001 0.000 0.284 174 I C -0.660 175.506 176.117 0.082 0.000 1.012 174 I CA -0.133 61.118 61.300 -0.080 0.000 1.119 174 I CB 1.547 39.317 38.000 -0.384 0.000 1.261 174 I HN 0.396 nan 8.210 nan 0.000 0.448 175 I N 5.467 126.052 120.570 0.025 0.000 2.301 175 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 175 I C 0.983 177.123 176.117 0.038 0.000 1.046 175 I CA -0.036 61.270 61.300 0.009 0.000 1.282 175 I CB 0.762 38.685 38.000 -0.129 0.000 1.409 175 I HN 0.710 nan 8.210 nan 0.000 0.484 176 A N 4.536 127.411 122.820 0.092 0.000 2.606 176 A HA 0.735 5.054 4.320 -0.001 0.000 0.290 176 A C 0.699 178.286 177.584 0.004 0.000 1.174 176 A CA 0.230 52.310 52.037 0.073 0.000 0.958 176 A CB 0.245 19.345 19.000 0.166 0.000 1.194 176 A HN 0.848 nan 8.150 nan 0.000 0.526 177 G N -0.681 108.100 108.800 -0.031 0.000 2.500 177 G HA2 0.511 4.470 3.960 -0.001 0.000 0.299 177 G HA3 0.511 4.470 3.960 -0.001 0.000 0.299 177 G C -3.557 171.291 174.900 -0.088 0.000 1.242 177 G CA -0.668 44.367 45.100 -0.108 0.000 0.859 177 G HN -0.053 nan 8.290 nan 0.000 0.481 178 P HA 0.436 nan 4.420 nan 0.000 0.274 178 P C -0.536 176.719 177.300 -0.075 0.000 1.237 178 P CA -0.147 62.909 63.100 -0.073 0.000 0.793 178 P CB 1.376 33.063 31.700 -0.021 0.000 0.977 179 C N 2.515 121.695 119.300 -0.201 0.000 3.432 179 C HA 0.641 5.100 4.460 -0.001 0.000 0.242 179 C C -0.255 174.518 174.990 -0.361 0.000 1.152 179 C CA -0.225 58.666 59.018 -0.211 0.000 1.242 179 C CB -1.451 26.116 27.740 -0.287 0.000 1.802 179 C HN 0.621 nan 8.230 nan 0.000 0.577 180 A N 3.067 125.761 122.820 -0.211 0.000 2.310 180 A HA 0.752 5.071 4.320 -0.001 0.000 0.300 180 A C 0.956 178.566 177.584 0.045 0.000 1.269 180 A CA 1.097 53.045 52.037 -0.148 0.000 0.909 180 A CB -0.303 18.761 19.000 0.108 0.000 1.144 180 A HN 2.424 nan 8.150 nan 0.000 0.540 181 G N 1.978 110.817 108.800 0.065 0.000 2.512 181 G HA2 0.163 4.122 3.960 -0.001 0.000 0.210 181 G HA3 0.163 4.122 3.960 -0.001 0.000 0.210 181 G C 1.046 175.929 174.900 -0.029 0.000 1.295 181 G CA 0.077 45.236 45.100 0.098 0.000 0.934 181 G HN 1.687 nan 8.290 nan 0.000 0.554 182 G N 0.198 109.043 108.800 0.075 0.000 2.516 182 G HA2 0.221 4.180 3.960 -0.001 0.000 0.221 182 G HA3 0.221 4.180 3.960 -0.001 0.000 0.221 182 G C 2.094 176.992 174.900 -0.002 0.000 1.107 182 G CA 2.784 47.931 45.100 0.077 0.000 0.747 182 G HN 2.043 nan 8.290 nan 0.000 0.567 183 A N 0.938 123.718 122.820 -0.067 0.000 1.986 183 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 183 A C 2.650 180.080 177.584 -0.257 0.000 1.171 183 A CA 2.206 54.064 52.037 -0.297 0.000 0.640 183 A CB -0.604 18.366 19.000 -0.050 0.000 0.811 183 A HN 0.326 nan 8.150 nan 0.000 0.451 184 S N -1.385 114.105 115.700 -0.350 0.000 2.440 184 S HA -0.189 4.280 4.470 -0.001 0.000 0.238 184 S C 1.542 175.858 174.600 -0.473 0.000 1.010 184 S CA 1.418 59.333 58.200 -0.475 0.000 0.972 184 S CB -0.625 62.266 63.200 -0.516 0.000 0.774 184 S HN 0.762 nan 8.310 nan 0.000 0.501 185 Y N 0.953 121.050 120.300 -0.339 0.000 2.352 185 Y HA -0.092 4.457 4.550 -0.002 0.000 0.292 185 Y C 2.874 178.515 175.900 -0.432 0.000 1.136 185 Y CA 0.705 58.500 58.100 -0.509 0.000 1.227 185 Y CB -0.221 37.691 38.460 -0.912 0.000 0.991 185 Y HN 0.276 nan 8.280 nan 0.000 0.545 186 S N 0.282 115.950 115.700 -0.052 0.000 2.348 186 S HA -0.098 4.371 4.470 -0.001 0.000 0.221 186 S C -0.608 173.980 174.600 -0.020 0.000 1.033 186 S CA 1.273 59.568 58.200 0.159 0.000 1.010 186 S CB -1.039 62.383 63.200 0.371 0.000 0.891 186 S HN 0.168 nan 8.310 nan 0.000 0.442 187 P HA -0.002 nan 4.420 nan 0.000 0.216 187 P C 1.427 178.627 177.300 -0.167 0.000 1.150 187 P CA 1.592 64.482 63.100 -0.350 0.000 0.837 187 P CB -0.216 31.103 31.700 -0.636 0.000 0.786 188 A N -0.883 121.836 122.820 -0.169 0.000 1.972 188 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 188 A C 2.015 179.561 177.584 -0.064 0.000 1.169 188 A CA 1.360 53.336 52.037 -0.103 0.000 0.635 188 A CB -1.535 17.424 19.000 -0.069 0.000 0.810 188 A HN 0.163 nan 8.150 nan 0.000 0.446 189 L N 0.217 121.412 121.223 -0.047 0.000 2.558 189 L HA 0.036 4.375 4.340 -0.001 0.000 0.225 189 L C 1.619 178.507 176.870 0.030 0.000 1.128 189 L CA 0.503 55.332 54.840 -0.018 0.000 0.868 189 L CB -0.525 41.532 42.059 -0.003 0.000 1.006 189 L HN 0.548 nan 8.230 nan 0.000 0.454 190 T N -4.548 110.033 114.554 0.045 0.000 2.771 190 T HA 0.096 4.445 4.350 -0.001 0.000 0.290 190 T C 0.769 175.451 174.700 -0.029 0.000 1.005 190 T CA -0.543 61.609 62.100 0.087 0.000 0.944 190 T CB 1.074 70.026 68.868 0.139 0.000 1.147 190 T HN -0.045 nan 8.240 nan 0.000 0.534 191 D N -0.610 119.744 120.400 -0.075 0.000 2.201 191 D HA 0.171 4.810 4.640 -0.001 0.000 0.209 191 D C -0.151 175.517 176.300 -1.054 0.000 0.961 191 D CA 0.997 54.734 54.000 -0.439 0.000 0.861 191 D CB 0.124 40.722 40.800 -0.337 0.000 0.997 191 D HN 0.453 nan 8.370 nan 0.000 0.486 192 F N 0.323 120.073 119.950 -0.334 0.000 2.556 192 F HA 0.453 4.979 4.527 -0.001 0.000 0.314 192 F C -0.107 175.643 175.800 -0.084 0.000 1.106 192 F CA -0.869 56.848 58.000 -0.472 0.000 0.911 192 F CB 2.147 41.008 39.000 -0.231 0.000 1.190 192 F HN -0.361 nan 8.300 nan 0.000 0.448 193 I N 4.618 125.397 120.570 0.348 0.000 2.362 193 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 193 I C -0.724 175.557 176.117 0.273 0.000 0.994 193 I CA -0.476 60.956 61.300 0.219 0.000 1.158 193 I CB 1.459 39.507 38.000 0.080 0.000 1.315 193 I HN 0.448 nan 8.210 nan 0.000 0.451 194 I N 6.914 127.587 120.570 0.171 0.000 2.339 194 I HA 0.419 4.589 4.170 -0.001 0.000 0.290 194 I C -0.299 175.855 176.117 0.061 0.000 0.994 194 I CA -0.279 61.123 61.300 0.171 0.000 1.191 194 I CB 1.597 39.638 38.000 0.069 0.000 1.343 194 I HN 0.528 nan 8.210 nan 0.000 0.458 195 M N 6.374 126.006 119.600 0.053 0.000 2.253 195 M HA 0.375 4.854 4.480 -0.001 0.000 0.314 195 M C 0.017 176.319 176.300 0.003 0.000 1.019 195 M CA -0.479 54.818 55.300 -0.005 0.000 0.932 195 M CB 1.848 34.422 32.600 -0.043 0.000 1.606 195 M HN 0.727 nan 8.290 nan 0.000 0.430 196 T N 0.740 115.288 114.554 -0.010 0.000 2.816 196 T HA 0.359 4.708 4.350 -0.001 0.000 0.282 196 T C 0.641 175.309 174.700 -0.053 0.000 0.993 196 T CA -0.591 61.503 62.100 -0.011 0.000 0.994 196 T CB 0.964 69.834 68.868 0.002 0.000 1.025 196 T HN 0.781 nan 8.240 nan 0.000 0.529 197 K N 0.045 120.420 120.400 -0.042 0.000 2.525 197 K HA 0.071 4.390 4.320 -0.001 0.000 0.192 197 K C 1.488 178.032 176.600 -0.093 0.000 1.029 197 K CA 0.227 56.476 56.287 -0.063 0.000 1.029 197 K CB 0.122 32.607 32.500 -0.026 0.000 0.814 197 K HN 0.352 nan 8.250 nan 0.000 0.503 198 K N -0.042 120.307 120.400 -0.085 0.000 2.353 198 K HA 0.169 4.488 4.320 -0.001 0.000 0.195 198 K C 0.519 177.037 176.600 -0.136 0.000 1.031 198 K CA 0.051 56.299 56.287 -0.065 0.000 1.079 198 K CB 0.773 33.258 32.500 -0.026 0.000 0.857 198 K HN 0.037 nan 8.250 nan 0.000 0.535 199 A N 0.912 123.598 122.820 -0.223 0.000 2.271 199 A HA 0.538 4.857 4.320 -0.001 0.000 0.288 199 A C -0.943 176.304 177.584 -0.561 0.000 1.094 199 A CA -0.186 51.705 52.037 -0.243 0.000 0.828 199 A CB 0.244 19.159 19.000 -0.143 0.000 1.091 199 A HN 0.323 nan 8.150 nan 0.000 0.493 200 H N -0.942 118.082 119.070 -0.077 0.000 2.974 200 H HA 0.641 5.196 4.556 -0.001 0.000 0.366 200 H C -0.732 174.433 175.328 -0.272 0.000 1.155 200 H CA -0.323 55.684 56.048 -0.068 0.000 1.186 200 H CB 1.832 31.601 29.762 0.012 0.000 1.799 200 H HN 0.765 nan 8.280 nan 0.000 0.541 201 M N 3.849 123.374 119.600 -0.125 0.000 2.371 201 M HA 0.598 5.077 4.480 -0.001 0.000 0.287 201 M C -2.045 174.184 176.300 -0.119 0.000 1.149 201 M CA -0.692 54.393 55.300 -0.359 0.000 0.929 201 M CB 1.735 34.091 32.600 -0.407 0.000 1.683 201 M HN 0.603 nan 8.290 nan 0.000 0.470 202 F N 2.813 122.778 119.950 0.025 0.000 2.746 202 F HA 0.430 4.956 4.527 -0.001 0.000 0.311 202 F C -1.027 174.736 175.800 -0.063 0.000 1.135 202 F CA -1.162 56.851 58.000 0.023 0.000 0.954 202 F CB -0.042 38.987 39.000 0.049 0.000 1.276 202 F HN 0.365 nan 8.300 nan 0.000 0.440 203 I N 0.524 121.214 120.570 0.199 0.000 2.400 203 I HA 0.055 4.225 4.170 -0.001 0.000 0.248 203 I C 0.743 176.967 176.117 0.178 0.000 1.109 203 I CA 1.181 62.523 61.300 0.071 0.000 1.425 203 I CB -0.733 37.265 38.000 -0.003 0.000 1.094 203 I HN 0.677 nan 8.210 nan 0.000 0.425 204 T N 1.161 115.806 114.554 0.151 0.000 2.824 204 T HA 0.590 4.939 4.350 -0.001 0.000 0.282 204 T C 0.329 174.915 174.700 -0.190 0.000 0.993 204 T CA -0.588 61.537 62.100 0.042 0.000 0.967 204 T CB 1.969 70.838 68.868 0.002 0.000 0.960 204 T HN 0.292 nan 8.240 nan 0.000 0.441 205 G N 2.758 111.389 108.800 -0.281 0.000 2.636 205 G HA2 0.335 4.294 3.960 -0.001 0.000 0.246 205 G HA3 0.335 4.294 3.960 -0.001 0.000 0.246 205 G C -1.658 172.952 174.900 -0.484 0.000 1.216 205 G CA -1.256 43.418 45.100 -0.710 0.000 0.854 205 G HN 0.399 nan 8.290 nan 0.000 0.572 206 P HA -0.108 nan 4.420 nan 0.000 0.216 206 P C 1.740 178.936 177.300 -0.173 0.000 1.153 206 P CA 1.090 64.021 63.100 -0.282 0.000 0.848 206 P CB 0.234 31.786 31.700 -0.247 0.000 0.787 207 Q N -0.549 119.161 119.800 -0.151 0.000 2.030 207 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 207 Q C 2.191 178.145 176.000 -0.077 0.000 0.986 207 Q CA 1.464 57.213 55.803 -0.090 0.000 0.843 207 Q CB -1.750 26.949 28.738 -0.064 0.000 0.904 207 Q HN 0.062 nan 8.270 nan 0.000 0.420 208 V N 0.589 120.454 119.914 -0.082 0.000 2.332 208 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 208 V C 2.096 178.155 176.094 -0.058 0.000 1.055 208 V CA 1.651 63.918 62.300 -0.056 0.000 1.038 208 V CB -0.594 31.203 31.823 -0.043 0.000 0.651 208 V HN 0.356 nan 8.190 nan 0.000 0.450 209 I N -0.127 120.393 120.570 -0.084 0.000 2.226 209 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 209 I C 2.601 178.685 176.117 -0.055 0.000 1.100 209 I CA 1.670 62.928 61.300 -0.070 0.000 1.374 209 I CB -0.343 37.600 38.000 -0.095 0.000 1.057 209 I HN 0.269 nan 8.210 nan 0.000 0.413 210 K N 1.192 121.556 120.400 -0.060 0.000 2.025 210 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 210 K C 2.127 178.706 176.600 -0.034 0.000 1.049 210 K CA 1.801 58.061 56.287 -0.046 0.000 0.933 210 K CB -0.383 32.088 32.500 -0.048 0.000 0.714 210 K HN 0.077 nan 8.250 nan 0.000 0.438 211 S N -0.409 115.270 115.700 -0.034 0.000 2.400 211 S HA -0.093 4.376 4.470 -0.001 0.000 0.232 211 S C 1.799 176.388 174.600 -0.019 0.000 1.025 211 S CA 1.350 59.536 58.200 -0.024 0.000 0.993 211 S CB -0.120 63.067 63.200 -0.022 0.000 0.808 211 S HN 0.140 nan 8.310 nan 0.000 0.478 212 V N 0.860 120.762 119.914 -0.021 0.000 2.672 212 V HA 0.017 4.136 4.120 -0.001 0.000 0.242 212 V C 2.465 178.550 176.094 -0.015 0.000 1.059 212 V CA 1.667 63.958 62.300 -0.015 0.000 1.081 212 V CB -0.329 31.487 31.823 -0.012 0.000 0.752 212 V HN 0.686 nan 8.190 nan 0.000 0.472 213 T N -3.306 111.236 114.554 -0.019 0.000 3.001 213 T HA 0.333 4.682 4.350 -0.001 0.000 0.251 213 T C 1.582 176.270 174.700 -0.019 0.000 1.040 213 T CA 1.110 63.199 62.100 -0.017 0.000 0.985 213 T CB 0.922 69.778 68.868 -0.019 0.000 1.011 213 T HN 0.913 nan 8.240 nan 0.000 0.509 214 G N 1.303 110.090 108.800 -0.023 0.000 2.179 214 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 214 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 214 G C -0.153 174.731 174.900 -0.026 0.000 0.977 214 G CA 0.204 45.290 45.100 -0.022 0.000 0.641 214 G HN 0.675 nan 8.290 nan 0.000 0.533 215 E N 1.056 121.238 120.200 -0.029 0.000 2.414 215 E HA 0.381 4.730 4.350 -0.001 0.000 0.263 215 E C -0.477 176.099 176.600 -0.039 0.000 1.000 215 E CA 0.229 56.610 56.400 -0.032 0.000 0.914 215 E CB 0.346 30.025 29.700 -0.034 0.000 0.948 215 E HN 0.452 nan 8.360 nan 0.000 0.444 216 D N 1.864 122.243 120.400 -0.035 0.000 2.233 216 D HA 0.441 5.080 4.640 -0.001 0.000 0.240 216 D C -1.256 175.019 176.300 -0.042 0.000 1.074 216 D CA -0.169 53.808 54.000 -0.038 0.000 0.838 216 D CB 1.594 42.376 40.800 -0.030 0.000 1.124 216 D HN 0.040 nan 8.370 nan 0.000 0.475 217 V N 1.775 121.658 119.914 -0.052 0.000 3.167 217 V HA 0.530 4.649 4.120 -0.001 0.000 0.293 217 V C -0.775 175.281 176.094 -0.063 0.000 1.379 217 V CA -0.596 61.672 62.300 -0.053 0.000 1.019 217 V CB 2.194 33.981 31.823 -0.060 0.000 1.115 217 V HN 0.727 nan 8.190 nan 0.000 0.442 218 T N 2.520 117.046 114.554 -0.047 0.000 2.902 218 T HA 0.697 5.046 4.350 -0.001 0.000 0.280 218 T C 1.277 175.948 174.700 -0.048 0.000 0.992 218 T CA 0.161 62.232 62.100 -0.048 0.000 1.015 218 T CB 1.663 70.517 68.868 -0.024 0.000 1.044 218 T HN 1.537 nan 8.240 nan 0.000 0.520 219 A N 0.493 123.272 122.820 -0.068 0.000 1.933 219 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 219 A C 1.967 179.638 177.584 0.146 0.000 1.175 219 A CA 1.964 53.987 52.037 -0.024 0.000 0.628 219 A CB -1.228 17.670 19.000 -0.170 0.000 0.814 219 A HN 0.968 nan 8.150 nan 0.000 0.444 220 D N -0.631 119.840 120.400 0.118 0.000 2.117 220 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 220 D C 2.049 178.417 176.300 0.113 0.000 0.982 220 D CA 1.483 55.624 54.000 0.235 0.000 0.828 220 D CB -0.072 40.834 40.800 0.178 0.000 0.967 220 D HN 0.634 nan 8.370 nan 0.000 0.464 221 E N -0.523 119.706 120.200 0.048 0.000 2.106 221 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 221 E C 1.939 178.529 176.600 -0.016 0.000 0.984 221 E CA 0.341 56.744 56.400 0.006 0.000 0.806 221 E CB 0.022 29.716 29.700 -0.010 0.000 0.750 221 E HN 0.213 nan 8.360 nan 0.000 0.458 222 L N -0.294 120.927 121.223 -0.004 0.000 2.023 222 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 222 L C 1.606 178.459 176.870 -0.027 0.000 1.073 222 L CA 2.089 56.914 54.840 -0.024 0.000 0.745 222 L CB -0.084 41.942 42.059 -0.056 0.000 0.900 222 L HN 0.089 nan 8.230 nan 0.000 0.435 223 G N -1.078 107.795 108.800 0.121 0.000 4.552 223 G HA2 0.419 4.378 3.960 -0.001 0.000 0.281 223 G HA3 0.419 4.378 3.960 -0.001 0.000 0.281 223 G C 0.341 175.338 174.900 0.162 0.000 1.037 223 G CA 0.139 45.293 45.100 0.090 0.000 0.806 223 G HN 0.595 nan 8.290 nan 0.000 0.495 224 G N -0.599 108.254 108.800 0.089 0.000 2.572 224 G HA2 0.479 4.438 3.960 -0.001 0.000 0.261 224 G HA3 0.479 4.438 3.960 -0.001 0.000 0.261 224 G C 1.310 176.212 174.900 0.004 0.000 1.197 224 G CA 0.342 45.445 45.100 0.004 0.000 0.870 224 G HN 0.484 nan 8.290 nan 0.000 0.548 225 A N -0.008 122.790 122.820 -0.035 0.000 1.917 225 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 225 A C 2.076 179.669 177.584 0.015 0.000 1.182 225 A CA 2.164 54.208 52.037 0.011 0.000 0.633 225 A CB -0.495 18.490 19.000 -0.025 0.000 0.819 225 A HN 0.762 nan 8.150 nan 0.000 0.448 226 E N -0.582 119.613 120.200 -0.008 0.000 2.106 226 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 226 E C 2.326 178.912 176.600 -0.022 0.000 0.984 226 E CA 0.801 57.197 56.400 -0.007 0.000 0.806 226 E CB -0.257 29.439 29.700 -0.006 0.000 0.750 226 E HN 0.643 nan 8.360 nan 0.000 0.458 227 A N 1.255 124.038 122.820 -0.061 0.000 1.873 227 A HA -0.201 4.118 4.320 -0.001 0.000 0.215 227 A C 1.866 179.358 177.584 -0.153 0.000 1.186 227 A CA 1.324 53.290 52.037 -0.118 0.000 0.616 227 A CB -0.657 18.233 19.000 -0.183 0.000 0.823 227 A HN 0.258 nan 8.150 nan 0.000 0.442 228 H N -1.641 117.399 119.070 -0.050 0.000 2.421 228 H HA -0.110 4.445 4.556 -0.001 0.000 0.298 228 H C 2.037 177.276 175.328 -0.149 0.000 1.087 228 H CA 2.058 58.045 56.048 -0.102 0.000 1.330 228 H CB -0.246 29.444 29.762 -0.120 0.000 1.388 228 H HN 0.556 nan 8.280 nan 0.000 0.526 229 M N 0.549 120.150 119.600 0.001 0.000 2.081 229 M HA 0.035 4.514 4.480 -0.001 0.000 0.261 229 M C 2.366 178.693 176.300 0.045 0.000 1.075 229 M CA 1.933 57.208 55.300 -0.042 0.000 1.133 229 M CB -0.382 32.209 32.600 -0.016 0.000 1.330 229 M HN 0.107 nan 8.290 nan 0.000 0.414 230 A N -0.673 122.193 122.820 0.077 0.000 1.975 230 A HA 0.146 4.466 4.320 -0.001 0.000 0.215 230 A C 2.022 179.728 177.584 0.204 0.000 1.170 230 A CA 1.315 53.440 52.037 0.146 0.000 0.656 230 A CB -0.627 18.405 19.000 0.053 0.000 0.821 230 A HN 0.588 nan 8.150 nan 0.000 0.449 231 I N -1.442 119.195 120.570 0.111 0.000 2.726 231 I HA -0.045 4.124 4.170 -0.001 0.000 0.243 231 I C 2.382 178.570 176.117 0.119 0.000 1.082 231 I CA 0.963 62.322 61.300 0.100 0.000 1.447 231 I CB -0.321 37.685 38.000 0.010 0.000 1.250 231 I HN 0.120 nan 8.210 nan 0.000 0.453 232 S N 0.571 116.272 115.700 0.003 0.000 2.428 232 S HA 0.025 4.494 4.470 -0.001 0.000 0.230 232 S C 1.663 176.153 174.600 -0.182 0.000 1.014 232 S CA 0.941 59.124 58.200 -0.028 0.000 0.957 232 S CB -0.176 63.032 63.200 0.013 0.000 0.784 232 S HN 0.714 nan 8.310 nan 0.000 0.499 233 G N 1.569 110.060 108.800 -0.516 0.000 2.153 233 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.252 233 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.252 233 G C 0.433 174.939 174.900 -0.656 0.000 0.994 233 G CA 0.565 44.919 45.100 -1.243 0.000 0.698 233 G HN 0.595 nan 8.290 nan 0.000 0.521 234 N N -0.348 118.130 118.700 -0.370 0.000 2.416 234 N HA 0.269 5.008 4.740 -0.001 0.000 0.177 234 N C 1.207 176.495 175.510 -0.370 0.000 1.036 234 N CA 0.930 53.805 53.050 -0.291 0.000 0.901 234 N CB 0.210 38.582 38.487 -0.191 0.000 0.976 234 N HN 0.844 nan 8.380 nan 0.000 0.444 235 I N -3.451 116.873 120.570 -0.409 0.000 3.108 235 I HA 0.398 4.567 4.170 -0.001 0.000 0.312 235 I C -0.164 175.617 176.117 -0.561 0.000 1.095 235 I CA -0.809 60.269 61.300 -0.370 0.000 1.000 235 I CB 1.723 39.627 38.000 -0.159 0.000 1.229 235 I HN -0.169 nan 8.210 nan 0.000 0.454 236 H N 1.480 120.463 119.070 -0.145 0.000 2.729 236 H HA 0.469 5.024 4.556 -0.001 0.000 0.263 236 H C -1.019 173.836 175.328 -0.789 0.000 0.961 236 H CA 0.391 56.212 56.048 -0.378 0.000 1.217 236 H CB 0.433 30.082 29.762 -0.189 0.000 1.447 236 H HN 0.423 nan 8.280 nan 0.000 0.496 237 F N -0.105 119.914 119.950 0.116 0.000 2.596 237 F HA 0.462 4.988 4.527 -0.000 0.000 0.311 237 F C -0.856 174.957 175.800 0.022 0.000 1.116 237 F CA -1.247 56.789 58.000 0.059 0.000 0.957 237 F CB 1.922 40.953 39.000 0.052 0.000 1.250 237 F HN -0.329 nan 8.300 nan 0.000 0.444 238 V N 2.618 122.636 119.914 0.173 0.000 2.435 238 V HA 0.838 4.957 4.120 -0.001 0.000 0.290 238 V C -0.271 175.883 176.094 0.099 0.000 1.030 238 V CA -0.610 61.747 62.300 0.096 0.000 0.881 238 V CB 1.416 33.269 31.823 0.050 0.000 0.983 238 V HN 0.888 nan 8.190 nan 0.000 0.445 239 A N 3.240 126.100 122.820 0.066 0.000 2.355 239 A HA 0.671 4.991 4.320 -0.001 0.000 0.317 239 A C 0.753 178.352 177.584 0.025 0.000 1.094 239 A CA -0.459 51.606 52.037 0.047 0.000 0.764 239 A CB 1.239 20.264 19.000 0.042 0.000 1.230 239 A HN 0.742 nan 8.150 nan 0.000 0.448 240 E N 0.787 120.998 120.200 0.019 0.000 2.051 240 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 240 E C 0.016 176.620 176.600 0.007 0.000 0.991 240 E CA 2.100 58.506 56.400 0.010 0.000 0.799 240 E CB 0.033 29.738 29.700 0.008 0.000 0.748 240 E HN 0.912 nan 8.360 nan 0.000 0.449 241 D N -2.492 117.914 120.400 0.011 0.000 2.921 241 D HA 0.092 4.732 4.640 -0.001 0.000 0.329 241 D C 0.297 176.612 176.300 0.025 0.000 1.293 241 D CA -0.553 53.454 54.000 0.012 0.000 0.964 241 D CB -0.166 40.637 40.800 0.005 0.000 1.435 241 D HN -0.392 nan 8.370 nan 0.000 0.548 242 D N -0.519 119.898 120.400 0.028 0.000 2.144 242 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 242 D C 1.047 177.373 176.300 0.043 0.000 0.984 242 D CA 1.032 55.063 54.000 0.051 0.000 0.834 242 D CB -0.110 40.705 40.800 0.025 0.000 0.955 242 D HN 0.350 nan 8.370 nan 0.000 0.465 243 D N 0.382 120.789 120.400 0.012 0.000 2.144 243 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 243 D C 1.987 178.290 176.300 0.005 0.000 0.984 243 D CA 1.122 55.123 54.000 0.002 0.000 0.834 243 D CB -0.111 40.682 40.800 -0.013 0.000 0.955 243 D HN 0.142 nan 8.370 nan 0.000 0.465 244 A N 0.992 123.816 122.820 0.007 0.000 1.930 244 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 244 A C 2.299 179.882 177.584 -0.002 0.000 1.175 244 A CA 1.846 53.883 52.037 0.000 0.000 0.627 244 A CB -0.466 18.537 19.000 0.005 0.000 0.815 244 A HN 0.227 nan 8.150 nan 0.000 0.443 245 A N -0.108 122.726 122.820 0.023 0.000 1.930 245 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 245 A C 1.879 179.466 177.584 0.005 0.000 1.175 245 A CA 1.632 53.681 52.037 0.021 0.000 0.627 245 A CB -0.432 18.614 19.000 0.076 0.000 0.815 245 A HN 0.599 nan 8.150 nan 0.000 0.443 246 E N -0.133 120.101 120.200 0.057 0.000 2.106 246 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 246 E C 1.903 178.491 176.600 -0.019 0.000 0.984 246 E CA 0.987 57.422 56.400 0.059 0.000 0.806 246 E CB -0.227 29.527 29.700 0.089 0.000 0.750 246 E HN 0.603 nan 8.360 nan 0.000 0.458 247 L N 0.484 121.688 121.223 -0.032 0.000 2.056 247 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 247 L C 2.352 179.163 176.870 -0.099 0.000 1.078 247 L CA 0.885 55.691 54.840 -0.057 0.000 0.749 247 L CB -0.278 41.754 42.059 -0.045 0.000 0.901 247 L HN 0.183 nan 8.230 nan 0.000 0.433 248 I N -0.173 120.322 120.570 -0.125 0.000 2.226 248 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 248 I C 2.804 178.740 176.117 -0.303 0.000 1.100 248 I CA 1.123 62.280 61.300 -0.239 0.000 1.374 248 I CB -0.444 37.388 38.000 -0.281 0.000 1.057 248 I HN 0.190 nan 8.210 nan 0.000 0.413 249 A N 0.956 123.637 122.820 -0.231 0.000 1.908 249 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 249 A C 2.313 179.784 177.584 -0.188 0.000 1.181 249 A CA 1.781 53.681 52.037 -0.229 0.000 0.627 249 A CB -0.452 18.432 19.000 -0.193 0.000 0.818 249 A HN 0.353 nan 8.150 nan 0.000 0.445 250 K N -0.637 119.679 120.400 -0.140 0.000 2.057 250 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 250 K C 2.190 178.710 176.600 -0.135 0.000 1.050 250 K CA 1.492 57.709 56.287 -0.117 0.000 0.935 250 K CB -0.127 32.321 32.500 -0.087 0.000 0.715 250 K HN 0.339 nan 8.250 nan 0.000 0.439 251 K N 1.720 122.040 120.400 -0.134 0.000 2.026 251 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 251 K C 1.989 178.560 176.600 -0.048 0.000 1.048 251 K CA 1.044 57.272 56.287 -0.099 0.000 0.929 251 K CB -0.475 31.992 32.500 -0.055 0.000 0.713 251 K HN 0.037 nan 8.250 nan 0.000 0.439 252 L N 0.474 121.610 121.223 -0.145 0.000 2.012 252 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 252 L C 2.077 178.847 176.870 -0.167 0.000 1.073 252 L CA 1.647 56.376 54.840 -0.186 0.000 0.748 252 L CB -0.879 40.893 42.059 -0.479 0.000 0.891 252 L HN 0.345 nan 8.230 nan 0.000 0.431 253 L N -0.188 120.928 121.223 -0.177 0.000 2.127 253 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 253 L C 2.746 179.536 176.870 -0.135 0.000 1.089 253 L CA 2.059 56.813 54.840 -0.143 0.000 0.757 253 L CB -0.929 41.059 42.059 -0.117 0.000 0.899 253 L HN 0.656 nan 8.230 nan 0.000 0.434 254 S N -1.554 114.038 115.700 -0.180 0.000 2.440 254 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 254 S C 1.744 176.146 174.600 -0.330 0.000 1.010 254 S CA 1.262 59.304 58.200 -0.263 0.000 0.972 254 S CB -1.054 61.929 63.200 -0.362 0.000 0.774 254 S HN 0.468 nan 8.310 nan 0.000 0.501 255 F N 1.435 121.269 119.950 -0.193 0.000 2.789 255 F HA 0.455 4.982 4.527 -0.001 0.000 0.300 255 F C 0.754 176.430 175.800 -0.206 0.000 1.132 255 F CA -0.249 57.618 58.000 -0.223 0.000 1.404 255 F CB 0.033 38.745 39.000 -0.479 0.000 1.114 255 F HN 0.096 nan 8.300 nan 0.000 0.584 256 L N 1.554 122.753 121.223 -0.040 0.000 2.334 256 L HA 0.436 4.775 4.340 -0.001 0.000 0.275 256 L C -2.191 174.678 176.870 -0.001 0.000 1.036 256 L CA -2.271 52.554 54.840 -0.025 0.000 0.807 256 L CB 0.934 42.950 42.059 -0.071 0.000 1.231 256 L HN -0.293 nan 8.230 nan 0.000 0.438 257 P HA 0.110 nan 4.420 nan 0.000 0.276 257 P C -0.400 176.924 177.300 0.040 0.000 1.261 257 P CA -0.461 62.680 63.100 0.069 0.000 0.800 257 P CB 1.062 32.846 31.700 0.140 0.000 1.066 258 Q N 0.370 120.209 119.800 0.064 0.000 2.119 258 Q HA -0.070 4.270 4.340 -0.001 0.000 0.201 258 Q C 0.667 176.733 176.000 0.109 0.000 0.972 258 Q CA 1.715 57.559 55.803 0.069 0.000 0.847 258 Q CB -0.314 28.468 28.738 0.073 0.000 0.903 258 Q HN 0.707 nan 8.270 nan 0.000 0.433 259 N N -1.690 117.110 118.700 0.167 0.000 3.277 259 N HA -0.001 4.738 4.740 -0.001 0.000 0.278 259 N C -0.205 175.495 175.510 0.315 0.000 1.544 259 N CA -0.352 52.856 53.050 0.265 0.000 0.869 259 N CB -0.289 38.300 38.487 0.170 0.000 1.584 259 N HN -0.211 nan 8.380 nan 0.000 0.564 260 N N -1.798 117.043 118.700 0.234 0.000 2.571 260 N HA -0.088 4.651 4.740 -0.001 0.000 0.189 260 N C 0.467 175.987 175.510 0.017 0.000 1.154 260 N CA 1.221 54.287 53.050 0.027 0.000 0.907 260 N CB -0.716 37.630 38.487 -0.234 0.000 0.977 260 N HN 0.762 nan 8.380 nan 0.000 0.449 261 T N -4.315 110.271 114.554 0.054 0.000 3.086 261 T HA 0.228 4.578 4.350 -0.001 0.000 0.250 261 T C 0.118 174.847 174.700 0.048 0.000 1.074 261 T CA -0.217 61.904 62.100 0.035 0.000 0.988 261 T CB 0.092 68.980 68.868 0.033 0.000 0.988 261 T HN 0.209 nan 8.240 nan 0.000 0.530 262 E N 0.410 120.654 120.200 0.074 0.000 2.359 262 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 262 E C -1.060 175.599 176.600 0.098 0.000 0.920 262 E CA -0.920 55.525 56.400 0.074 0.000 0.788 262 E CB 2.059 31.802 29.700 0.071 0.000 1.279 262 E HN 0.340 nan 8.360 nan 0.000 0.438 263 E N 0.583 120.840 120.200 0.096 0.000 2.222 263 E HA 0.561 4.911 4.350 -0.001 0.000 0.272 263 E C -1.005 175.678 176.600 0.139 0.000 0.982 263 E CA -0.798 55.682 56.400 0.132 0.000 0.842 263 E CB 1.214 31.005 29.700 0.151 0.000 1.144 263 E HN 0.567 nan 8.360 nan 0.000 0.397 264 A N 2.388 125.308 122.820 0.167 0.000 2.520 264 A HA 0.151 4.470 4.320 -0.001 0.000 0.235 264 A C -0.023 177.677 177.584 0.193 0.000 1.065 264 A CA -0.050 52.077 52.037 0.151 0.000 0.764 264 A CB 0.253 19.340 19.000 0.145 0.000 1.002 264 A HN 0.605 nan 8.150 nan 0.000 0.502 265 S N 1.403 117.179 115.700 0.127 0.000 2.562 265 S HA 0.373 4.843 4.470 -0.001 0.000 0.281 265 S C -0.024 174.747 174.600 0.285 0.000 1.333 265 S CA -0.230 58.042 58.200 0.121 0.000 1.052 265 S CB -0.054 63.174 63.200 0.046 0.000 0.884 265 S HN 0.378 nan 8.310 nan 0.000 0.506 266 F N 1.725 121.694 119.950 0.031 0.000 2.506 266 F HA 0.304 4.831 4.527 -0.001 0.000 0.351 266 F C 0.533 176.346 175.800 0.023 0.000 1.136 266 F CA -1.121 56.904 58.000 0.041 0.000 1.298 266 F CB -0.016 39.016 39.000 0.054 0.000 1.145 266 F HN 0.120 nan 8.300 nan 0.000 0.593 267 V N 2.104 122.134 119.914 0.194 0.000 2.638 267 V HA 0.259 4.378 4.120 -0.001 0.000 0.306 267 V C -0.256 175.922 176.094 0.140 0.000 1.052 267 V CA -1.720 60.639 62.300 0.098 0.000 0.885 267 V CB 1.669 33.478 31.823 -0.022 0.000 0.999 267 V HN 0.800 nan 8.190 nan 0.000 0.424 268 N N 2.982 121.765 118.700 0.137 0.000 2.696 268 N HA -0.150 4.590 4.740 -0.001 0.000 0.271 268 N C -2.671 173.085 175.510 0.410 0.000 0.997 268 N CA -0.275 52.902 53.050 0.212 0.000 0.801 268 N CB -0.628 37.917 38.487 0.096 0.000 0.913 268 N HN 0.484 nan 8.380 nan 0.000 0.557 269 P HA -0.036 nan 4.420 nan 0.000 0.264 269 P C -0.393 177.014 177.300 0.178 0.000 1.193 269 P CA 0.272 63.490 63.100 0.197 0.000 0.763 269 P CB 0.527 32.329 31.700 0.169 0.000 0.810 270 N N 3.464 122.116 118.700 -0.080 0.000 2.476 270 N HA 0.129 4.868 4.740 -0.001 0.000 0.257 270 N C -0.072 175.309 175.510 -0.215 0.000 0.970 270 N CA -0.243 52.587 53.050 -0.366 0.000 0.938 270 N CB 0.327 38.135 38.487 -1.131 0.000 1.144 270 N HN 0.193 nan 8.380 nan 0.000 0.500 271 N N 1.855 120.488 118.700 -0.110 0.000 2.280 271 N HA -0.027 4.712 4.740 -0.001 0.000 0.192 271 N C -0.640 174.825 175.510 -0.075 0.000 1.109 271 N CA -0.027 52.983 53.050 -0.066 0.000 0.855 271 N CB 0.462 38.945 38.487 -0.006 0.000 0.974 271 N HN 0.633 nan 8.380 nan 0.000 0.482 272 D N 0.717 121.049 120.400 -0.113 0.000 2.348 272 D HA 0.103 4.742 4.640 -0.001 0.000 0.253 272 D C 0.844 177.087 176.300 -0.094 0.000 1.161 272 D CA -0.202 53.745 54.000 -0.089 0.000 0.876 272 D CB 1.011 41.757 40.800 -0.091 0.000 1.160 272 D HN -0.046 nan 8.370 nan 0.000 0.459 273 V N 1.351 121.227 119.914 -0.065 0.000 2.991 273 V HA 0.280 4.400 4.120 -0.001 0.000 0.355 273 V C 0.420 176.483 176.094 -0.052 0.000 1.384 273 V CA -0.202 62.062 62.300 -0.060 0.000 1.171 273 V CB -0.779 31.014 31.823 -0.050 0.000 1.190 273 V HN 0.505 nan 8.190 nan 0.000 0.540 274 S N 0.929 116.600 115.700 -0.048 0.000 2.569 274 S HA 0.405 4.874 4.470 -0.001 0.000 0.274 274 S C -2.094 172.478 174.600 -0.047 0.000 1.353 274 S CA -0.386 57.789 58.200 -0.042 0.000 1.023 274 S CB -0.133 63.047 63.200 -0.034 0.000 0.876 274 S HN 0.441 nan 8.310 nan 0.000 0.540 275 P HA 0.292 nan 4.420 nan 0.000 0.269 275 P C -0.676 176.592 177.300 -0.054 0.000 1.215 275 P CA -0.248 62.816 63.100 -0.060 0.000 0.780 275 P CB 0.281 31.942 31.700 -0.064 0.000 0.898 276 N N 0.771 119.434 118.700 -0.062 0.000 2.576 276 N HA 0.074 4.814 4.740 -0.001 0.000 0.269 276 N C 0.618 176.086 175.510 -0.071 0.000 1.058 276 N CA -0.188 52.832 53.050 -0.049 0.000 0.860 276 N CB 0.634 39.104 38.487 -0.029 0.000 1.249 276 N HN 0.281 nan 8.380 nan 0.000 0.525 277 T N -0.241 114.272 114.554 -0.069 0.000 2.977 277 T HA -0.068 4.281 4.350 -0.001 0.000 0.271 277 T C 1.035 175.688 174.700 -0.079 0.000 1.105 277 T CA 1.053 63.102 62.100 -0.086 0.000 1.116 277 T CB -0.043 68.784 68.868 -0.068 0.000 0.878 277 T HN 0.508 nan 8.240 nan 0.000 0.509 278 E N 0.954 121.125 120.200 -0.049 0.000 2.204 278 E HA 0.005 4.355 4.350 -0.001 0.000 0.195 278 E C 1.968 178.547 176.600 -0.036 0.000 0.990 278 E CA 0.727 57.108 56.400 -0.031 0.000 0.821 278 E CB -0.391 29.306 29.700 -0.005 0.000 0.750 278 E HN 0.513 nan 8.360 nan 0.000 0.477 279 L N 0.510 121.700 121.223 -0.056 0.000 2.265 279 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 279 L C 2.284 179.052 176.870 -0.170 0.000 1.117 279 L CA 0.922 55.732 54.840 -0.049 0.000 0.782 279 L CB -0.166 41.851 42.059 -0.070 0.000 0.914 279 L HN 0.042 nan 8.230 nan 0.000 0.441 280 R N -0.329 120.039 120.500 -0.220 0.000 2.235 280 R HA -0.092 4.248 4.340 -0.001 0.000 0.213 280 R C 0.880 177.111 176.300 -0.116 0.000 1.059 280 R CA 0.908 56.862 56.100 -0.244 0.000 0.997 280 R CB -0.074 30.107 30.300 -0.198 0.000 0.884 280 R HN 0.402 nan 8.270 nan 0.000 0.462 281 D N -0.223 120.136 120.400 -0.069 0.000 2.407 281 D HA 0.081 4.720 4.640 -0.001 0.000 0.208 281 D C 1.603 177.882 176.300 -0.035 0.000 1.083 281 D CA 0.241 54.217 54.000 -0.041 0.000 0.844 281 D CB 0.396 41.178 40.800 -0.030 0.000 0.967 281 D HN 0.196 nan 8.370 nan 0.000 0.506 282 I N 0.670 121.224 120.570 -0.027 0.000 2.286 282 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 282 I C 0.762 176.721 176.117 -0.263 0.000 1.104 282 I CA 0.769 62.030 61.300 -0.065 0.000 1.397 282 I CB 0.153 38.149 38.000 -0.006 0.000 1.072 282 I HN -0.231 nan 8.210 nan 0.000 0.417 283 V N 3.224 122.956 119.914 -0.302 0.000 2.368 283 V HA 0.200 4.319 4.120 -0.001 0.000 0.266 283 V C -2.123 173.852 176.094 -0.198 0.000 1.045 283 V CA -1.473 60.495 62.300 -0.552 0.000 0.899 283 V CB 0.088 31.683 31.823 -0.380 0.000 1.006 283 V HN 0.058 nan 8.190 nan 0.000 0.470 284 P HA 0.162 nan 4.420 nan 0.000 0.267 284 P C 0.916 178.214 177.300 -0.002 0.000 1.200 284 P CA -0.230 62.853 63.100 -0.028 0.000 0.772 284 P CB 0.644 32.357 31.700 0.021 0.000 0.855 285 I N 0.314 120.891 120.570 0.011 0.000 2.617 285 I HA -0.063 4.106 4.170 -0.001 0.000 0.256 285 I C 0.845 176.980 176.117 0.030 0.000 1.167 285 I CA 1.112 62.426 61.300 0.025 0.000 1.469 285 I CB -0.917 37.097 38.000 0.023 0.000 1.098 285 I HN 0.385 nan 8.210 nan 0.000 0.436 286 D N 1.704 122.120 120.400 0.027 0.000 2.359 286 D HA 0.099 4.738 4.640 -0.001 0.000 0.250 286 D C 1.540 177.862 176.300 0.036 0.000 1.264 286 D CA 0.148 54.166 54.000 0.030 0.000 0.911 286 D CB 1.041 41.858 40.800 0.027 0.000 1.056 286 D HN 0.211 nan 8.370 nan 0.000 0.499 287 G N 3.900 112.720 108.800 0.034 0.000 2.516 287 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.221 287 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.221 287 G C 1.318 176.231 174.900 0.022 0.000 1.107 287 G CA 0.474 45.590 45.100 0.026 0.000 0.747 287 G HN 0.501 nan 8.290 nan 0.000 0.567 288 K N -0.345 120.070 120.400 0.025 0.000 2.459 288 K HA 0.073 4.393 4.320 -0.001 0.000 0.193 288 K C 0.283 176.896 176.600 0.023 0.000 1.030 288 K CA 0.339 56.637 56.287 0.018 0.000 1.026 288 K CB 0.221 32.731 32.500 0.017 0.000 0.809 288 K HN 0.065 nan 8.250 nan 0.000 0.504 289 K N 0.947 121.372 120.400 0.041 0.000 2.159 289 K HA 0.265 4.585 4.320 -0.001 0.000 0.266 289 K C 0.313 176.973 176.600 0.100 0.000 0.975 289 K CA -0.324 55.997 56.287 0.056 0.000 0.865 289 K CB 1.831 34.366 32.500 0.059 0.000 1.087 289 K HN 0.053 nan 8.250 nan 0.000 0.446 290 G N 1.275 110.122 108.800 0.078 0.000 2.531 290 G HA2 0.610 4.569 3.960 -0.001 0.000 0.281 290 G HA3 0.610 4.569 3.960 -0.001 0.000 0.281 290 G C -0.872 174.156 174.900 0.213 0.000 1.382 290 G CA -0.233 44.909 45.100 0.070 0.000 1.045 290 G HN 0.623 nan 8.290 nan 0.000 0.533 291 Y N -3.498 116.785 120.300 -0.029 0.000 2.851 291 Y HA 0.505 5.054 4.550 -0.001 0.000 0.359 291 Y C -1.780 174.103 175.900 -0.029 0.000 1.231 291 Y CA -1.418 56.670 58.100 -0.019 0.000 1.106 291 Y CB 1.092 39.547 38.460 -0.009 0.000 1.409 291 Y HN 0.449 nan 8.280 nan 0.000 0.454 292 D N 1.146 121.599 120.400 0.088 0.000 2.373 292 D HA 0.174 4.813 4.640 -0.001 0.000 0.227 292 D C 0.461 176.803 176.300 0.071 0.000 1.091 292 D CA -0.068 53.920 54.000 -0.020 0.000 0.840 292 D CB 2.266 43.085 40.800 0.032 0.000 1.060 292 D HN 0.640 nan 8.370 nan 0.000 0.502 293 V N 5.429 125.285 119.914 -0.097 0.000 2.867 293 V HA -0.161 3.958 4.120 -0.001 0.000 0.260 293 V C 2.051 178.138 176.094 -0.013 0.000 1.099 293 V CA 1.575 63.888 62.300 0.021 0.000 1.122 293 V CB -0.302 31.453 31.823 -0.113 0.000 0.708 293 V HN 0.481 nan 8.190 nan 0.000 0.490 294 R N -0.289 120.175 120.500 -0.060 0.000 2.235 294 R HA -0.074 4.265 4.340 -0.001 0.000 0.213 294 R C 1.757 178.045 176.300 -0.020 0.000 1.059 294 R CA 1.257 57.275 56.100 -0.136 0.000 0.997 294 R CB -0.221 30.011 30.300 -0.114 0.000 0.884 294 R HN 0.525 nan 8.270 nan 0.000 0.462 295 D N -0.047 120.392 120.400 0.065 0.000 2.183 295 D HA -0.089 4.550 4.640 -0.001 0.000 0.203 295 D C 1.801 178.155 176.300 0.091 0.000 0.969 295 D CA 0.907 54.966 54.000 0.098 0.000 0.842 295 D CB 0.145 41.016 40.800 0.118 0.000 0.957 295 D HN 0.016 nan 8.370 nan 0.000 0.484 296 V N 1.124 121.091 119.914 0.087 0.000 2.323 296 V HA -0.159 3.961 4.120 -0.001 0.000 0.244 296 V C 2.533 178.657 176.094 0.050 0.000 1.041 296 V CA 0.848 63.204 62.300 0.093 0.000 1.025 296 V CB -0.237 31.629 31.823 0.072 0.000 0.656 296 V HN 0.151 nan 8.190 nan 0.000 0.451 297 I N 0.813 121.367 120.570 -0.026 0.000 2.163 297 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 297 I C 2.716 178.835 176.117 0.004 0.000 1.085 297 I CA 1.710 62.962 61.300 -0.080 0.000 1.347 297 I CB -0.668 37.149 38.000 -0.305 0.000 1.044 297 I HN 0.303 nan 8.210 nan 0.000 0.408 298 A N 0.697 123.550 122.820 0.055 0.000 1.978 298 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 298 A C 2.219 179.881 177.584 0.129 0.000 1.170 298 A CA 1.723 53.868 52.037 0.180 0.000 0.636 298 A CB -0.465 18.670 19.000 0.224 0.000 0.810 298 A HN 0.404 nan 8.150 nan 0.000 0.448 299 K N -0.606 119.850 120.400 0.094 0.000 2.459 299 K HA 0.148 4.467 4.320 -0.001 0.000 0.193 299 K C 1.413 178.045 176.600 0.054 0.000 1.030 299 K CA 1.062 57.393 56.287 0.073 0.000 1.026 299 K CB -0.072 32.471 32.500 0.071 0.000 0.809 299 K HN 0.845 nan 8.250 nan 0.000 0.504 300 I N -2.644 117.962 120.570 0.059 0.000 4.187 300 I HA 0.087 4.256 4.170 -0.001 0.000 0.326 300 I C 0.601 176.734 176.117 0.027 0.000 1.302 300 I CA -0.565 60.761 61.300 0.042 0.000 1.196 300 I CB 0.421 38.458 38.000 0.062 0.000 1.095 300 I HN -0.265 nan 8.210 nan 0.000 0.411 301 V N -0.014 119.932 119.914 0.054 0.000 2.863 301 V HA 0.449 4.569 4.120 -0.001 0.000 0.307 301 V C -0.391 175.713 176.094 0.016 0.000 1.061 301 V CA -0.578 61.761 62.300 0.064 0.000 1.024 301 V CB 0.933 32.844 31.823 0.147 0.000 1.049 301 V HN 0.015 nan 8.190 nan 0.000 0.471 302 D N 3.064 123.435 120.400 -0.047 0.000 2.531 302 D HA 0.043 4.682 4.640 -0.001 0.000 0.239 302 D C 0.370 176.604 176.300 -0.109 0.000 1.144 302 D CA 1.254 55.072 54.000 -0.303 0.000 0.869 302 D CB -0.334 40.289 40.800 -0.294 0.000 1.160 302 D HN 0.883 nan 8.370 nan 0.000 0.484 303 W N 1.325 122.669 121.300 0.074 0.000 3.572 303 W HA -0.274 4.385 4.660 -0.001 0.000 0.298 303 W C 1.562 178.134 176.519 0.088 0.000 1.113 303 W CA 0.058 57.444 57.345 0.068 0.000 0.657 303 W CB -2.044 27.449 29.460 0.055 0.000 2.150 303 W HN 0.763 nan 8.180 nan 0.000 1.471 304 G N 0.038 108.986 108.800 0.247 0.000 2.166 304 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.260 304 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.260 304 G C -0.104 174.982 174.900 0.310 0.000 0.986 304 G CA 0.268 45.520 45.100 0.255 0.000 0.683 304 G HN 0.522 nan 8.290 nan 0.000 0.527 305 D N 0.086 120.681 120.400 0.324 0.000 2.264 305 D HA 0.603 5.242 4.640 -0.001 0.000 0.250 305 D C 0.123 176.648 176.300 0.375 0.000 1.113 305 D CA -0.304 53.858 54.000 0.269 0.000 0.871 305 D CB 0.229 41.207 40.800 0.297 0.000 1.167 305 D HN 0.612 nan 8.370 nan 0.000 0.447 306 Y N 1.548 121.976 120.300 0.213 0.000 2.592 306 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 306 Y C -2.140 173.857 175.900 0.160 0.000 1.136 306 Y CA -1.557 56.651 58.100 0.180 0.000 1.042 306 Y CB 0.714 39.235 38.460 0.102 0.000 1.325 306 Y HN 0.250 nan 8.280 nan 0.000 0.457 307 L N 2.918 124.286 121.223 0.243 0.000 2.318 307 L HA 0.504 4.843 4.340 -0.001 0.000 0.277 307 L C -0.412 176.614 176.870 0.259 0.000 1.008 307 L CA -0.401 54.568 54.840 0.215 0.000 0.846 307 L CB 1.254 43.451 42.059 0.230 0.000 1.220 307 L HN 0.848 nan 8.230 nan 0.000 0.423 308 E N 3.214 123.578 120.200 0.273 0.000 2.316 308 E HA 0.335 4.684 4.350 -0.001 0.000 0.275 308 E C -1.097 175.527 176.600 0.040 0.000 1.029 308 E CA -0.423 56.064 56.400 0.146 0.000 0.871 308 E CB 1.076 30.874 29.700 0.163 0.000 1.022 308 E HN 0.526 nan 8.360 nan 0.000 0.418 309 V N 5.588 125.386 119.914 -0.193 0.000 2.481 309 V HA 0.125 4.245 4.120 -0.001 0.000 0.286 309 V C 0.248 176.141 176.094 -0.335 0.000 1.042 309 V CA -0.481 61.590 62.300 -0.381 0.000 0.928 309 V CB 1.332 32.997 31.823 -0.263 0.000 0.986 309 V HN 0.883 nan 8.190 nan 0.000 0.462 310 K N 2.360 122.526 120.400 -0.390 0.000 3.077 310 K HA -0.270 4.049 4.320 -0.001 0.000 0.264 310 K C 1.384 177.912 176.600 -0.120 0.000 1.008 310 K CA 0.500 56.653 56.287 -0.224 0.000 0.740 310 K CB -1.184 31.233 32.500 -0.138 0.000 1.273 310 K HN 0.948 nan 8.250 nan 0.000 0.477 311 A N -0.117 122.630 122.820 -0.122 0.000 2.024 311 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 311 A C 2.034 179.603 177.584 -0.025 0.000 1.164 311 A CA 1.934 53.940 52.037 -0.051 0.000 0.643 311 A CB -0.112 18.886 19.000 -0.002 0.000 0.806 311 A HN 0.607 nan 8.150 nan 0.000 0.451 312 G N -3.208 105.586 108.800 -0.010 0.000 3.233 312 G HA2 0.339 4.299 3.960 -0.001 0.000 0.234 312 G HA3 0.339 4.299 3.960 -0.001 0.000 0.234 312 G C -0.029 174.906 174.900 0.058 0.000 1.137 312 G CA -0.011 45.096 45.100 0.012 0.000 0.763 312 G HN 0.382 nan 8.290 nan 0.000 0.549 313 Y N 0.718 120.958 120.300 -0.099 0.000 2.409 313 Y HA 0.485 5.035 4.550 -0.001 0.000 0.339 313 Y C 0.430 176.275 175.900 -0.092 0.000 1.033 313 Y CA -1.215 56.828 58.100 -0.095 0.000 1.094 313 Y CB 1.908 40.298 38.460 -0.117 0.000 1.210 313 Y HN 0.332 nan 8.280 nan 0.000 0.456 314 A N 3.293 125.710 122.820 -0.672 0.000 2.261 314 A HA -0.261 4.059 4.320 -0.001 0.000 0.282 314 A C 1.127 178.559 177.584 -0.253 0.000 1.403 314 A CA 1.341 53.069 52.037 -0.514 0.000 0.753 314 A CB -2.274 16.367 19.000 -0.598 0.000 1.125 314 A HN 1.239 nan 8.150 nan 0.000 0.358 315 T N -1.040 113.400 114.554 -0.191 0.000 3.155 315 T HA -0.089 4.261 4.350 -0.001 0.000 0.264 315 T C 1.242 175.857 174.700 -0.142 0.000 1.160 315 T CA 0.921 62.939 62.100 -0.137 0.000 1.075 315 T CB -0.550 68.255 68.868 -0.104 0.000 0.921 315 T HN 0.904 nan 8.240 nan 0.000 0.533 316 N N 0.987 119.594 118.700 -0.156 0.000 2.515 316 N HA 0.091 4.830 4.740 -0.001 0.000 0.185 316 N C 0.254 175.674 175.510 -0.151 0.000 1.109 316 N CA 0.015 52.974 53.050 -0.151 0.000 0.903 316 N CB 0.057 38.459 38.487 -0.143 0.000 0.969 316 N HN 0.508 nan 8.380 nan 0.000 0.450 317 L N 0.248 121.384 121.223 -0.145 0.000 2.464 317 L HA 0.474 4.813 4.340 -0.001 0.000 0.266 317 L C -1.449 175.334 176.870 -0.144 0.000 0.965 317 L CA -0.746 54.014 54.840 -0.133 0.000 0.833 317 L CB 2.441 44.440 42.059 -0.101 0.000 1.296 317 L HN -0.287 nan 8.230 nan 0.000 0.405 318 V N 2.675 122.494 119.914 -0.158 0.000 2.472 318 V HA 0.673 4.793 4.120 -0.001 0.000 0.290 318 V C -0.102 175.837 176.094 -0.260 0.000 1.037 318 V CA -0.225 61.961 62.300 -0.191 0.000 0.908 318 V CB 1.918 33.628 31.823 -0.188 0.000 0.985 318 V HN 0.850 nan 8.190 nan 0.000 0.454 319 T N 1.600 115.921 114.554 -0.388 0.000 2.881 319 T HA 0.882 5.231 4.350 -0.001 0.000 0.291 319 T C -0.618 173.611 174.700 -0.785 0.000 0.990 319 T CA -0.517 61.121 62.100 -0.770 0.000 0.976 319 T CB 1.738 69.957 68.868 -1.082 0.000 0.970 319 T HN 1.144 nan 8.240 nan 0.000 0.438 320 A N 2.803 125.207 122.820 -0.694 0.000 2.574 320 A HA 0.770 5.089 4.320 -0.001 0.000 0.297 320 A C -1.267 176.226 177.584 -0.151 0.000 1.062 320 A CA -1.034 50.796 52.037 -0.346 0.000 0.686 320 A CB 1.194 20.133 19.000 -0.102 0.000 1.285 320 A HN 0.781 nan 8.150 nan 0.000 0.403 321 F N 0.960 120.878 119.950 -0.053 0.000 2.385 321 F HA 0.654 5.181 4.527 -0.000 0.000 0.336 321 F C 0.899 176.472 175.800 -0.378 0.000 1.100 321 F CA 0.841 58.653 58.000 -0.314 0.000 1.116 321 F CB 1.882 40.275 39.000 -1.011 0.000 1.166 321 F HN 0.937 nan 8.300 nan 0.000 0.511 322 A N 3.494 126.387 122.820 0.122 0.000 2.524 322 A HA 0.883 5.203 4.320 -0.001 0.000 0.303 322 A C -1.239 176.622 177.584 0.463 0.000 1.195 322 A CA -1.007 51.243 52.037 0.355 0.000 0.651 322 A CB 1.753 20.917 19.000 0.273 0.000 1.323 322 A HN 0.720 nan 8.150 nan 0.000 0.479 323 R N -0.933 119.783 120.500 0.360 0.000 2.725 323 R HA 0.651 4.991 4.340 -0.001 0.000 0.277 323 R C -1.949 174.405 176.300 0.090 0.000 0.987 323 R CA -0.673 55.561 56.100 0.224 0.000 0.901 323 R CB 2.515 32.941 30.300 0.210 0.000 1.207 323 R HN 0.438 nan 8.270 nan 0.000 0.463 324 V N 2.563 122.481 119.914 0.006 0.000 2.443 324 V HA 0.227 4.347 4.120 -0.001 0.000 0.293 324 V C -0.010 176.009 176.094 -0.125 0.000 1.021 324 V CA -0.825 61.450 62.300 -0.043 0.000 0.848 324 V CB 1.341 33.161 31.823 -0.006 0.000 0.998 324 V HN 0.957 nan 8.190 nan 0.000 0.424 325 N N 3.880 122.500 118.700 -0.134 0.000 2.735 325 N HA -0.238 4.501 4.740 -0.001 0.000 0.248 325 N C 1.144 176.513 175.510 -0.235 0.000 1.083 325 N CA 0.595 53.560 53.050 -0.142 0.000 0.703 325 N CB -0.768 37.658 38.487 -0.102 0.000 1.005 325 N HN 1.403 nan 8.380 nan 0.000 0.550 326 G N -0.097 108.592 108.800 -0.184 0.000 2.205 326 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.261 326 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.261 326 G C 0.122 174.726 174.900 -0.493 0.000 0.980 326 G CA 0.606 45.588 45.100 -0.198 0.000 0.632 326 G HN 0.583 nan 8.290 nan 0.000 0.533 327 R N 1.200 121.279 120.500 -0.702 0.000 2.308 327 R HA 0.517 4.857 4.340 -0.001 0.000 0.305 327 R C 0.106 176.364 176.300 -0.071 0.000 1.053 327 R CA -0.052 55.682 56.100 -0.609 0.000 0.957 327 R CB 0.394 30.350 30.300 -0.573 0.000 1.022 327 R HN 0.155 nan 8.270 nan 0.000 0.461 328 S N 2.875 118.639 115.700 0.107 0.000 2.537 328 S HA 0.178 4.647 4.470 -0.001 0.000 0.286 328 S C -0.171 174.583 174.600 0.256 0.000 1.299 328 S CA -0.462 57.911 58.200 0.288 0.000 1.067 328 S CB 0.811 64.204 63.200 0.323 0.000 0.864 328 S HN 0.482 nan 8.310 nan 0.000 0.494 329 V N 0.436 120.535 119.914 0.309 0.000 3.078 329 V HA 1.007 5.126 4.120 -0.001 0.000 0.311 329 V C -0.004 176.302 176.094 0.353 0.000 1.138 329 V CA -1.039 61.422 62.300 0.268 0.000 1.007 329 V CB 1.796 33.733 31.823 0.190 0.000 1.045 329 V HN 0.819 nan 8.190 nan 0.000 0.432 330 G N 2.237 111.218 108.800 0.302 0.000 2.417 330 G HA2 0.718 4.677 3.960 -0.001 0.000 0.320 330 G HA3 0.718 4.677 3.960 -0.001 0.000 0.320 330 G C -0.928 174.195 174.900 0.373 0.000 1.204 330 G CA -0.717 44.605 45.100 0.369 0.000 0.923 330 G HN 0.804 nan 8.290 nan 0.000 0.466 331 I N 1.979 122.733 120.570 0.306 0.000 2.377 331 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 331 I C -0.496 175.662 176.117 0.069 0.000 0.987 331 I CA -0.946 60.438 61.300 0.141 0.000 1.185 331 I CB 2.226 40.238 38.000 0.021 0.000 1.341 331 I HN 0.036 nan 8.210 nan 0.000 0.455 332 V N 5.649 125.621 119.914 0.097 0.000 2.407 332 V HA 0.770 4.889 4.120 -0.001 0.000 0.291 332 V C -0.128 175.967 176.094 0.000 0.000 1.018 332 V CA -0.417 61.917 62.300 0.057 0.000 0.842 332 V CB 1.389 33.348 31.823 0.227 0.000 0.996 332 V HN 0.840 nan 8.190 nan 0.000 0.426 333 A N 4.122 126.901 122.820 -0.068 0.000 2.455 333 A HA 0.755 5.074 4.320 -0.001 0.000 0.300 333 A C -0.559 176.955 177.584 -0.117 0.000 1.040 333 A CA -0.835 51.147 52.037 -0.092 0.000 0.697 333 A CB 1.149 20.081 19.000 -0.114 0.000 1.265 333 A HN 0.821 nan 8.150 nan 0.000 0.407 334 N N 0.920 119.545 118.700 -0.124 0.000 2.503 334 N HA 0.406 5.145 4.740 -0.001 0.000 0.267 334 N C -0.265 175.122 175.510 -0.205 0.000 1.214 334 N CA -0.100 52.858 53.050 -0.154 0.000 0.959 334 N CB 0.561 38.955 38.487 -0.156 0.000 1.142 334 N HN 0.614 nan 8.380 nan 0.000 0.455 335 Q N 1.909 121.576 119.800 -0.221 0.000 2.506 335 Q HA 0.347 4.686 4.340 -0.001 0.000 0.242 335 Q C -2.286 173.527 176.000 -0.312 0.000 1.060 335 Q CA -2.204 53.434 55.803 -0.276 0.000 0.826 335 Q CB 1.288 29.901 28.738 -0.207 0.000 1.169 335 Q HN 0.362 nan 8.270 nan 0.000 0.521 336 P HA -0.175 nan 4.420 nan 0.000 0.218 336 P C 0.520 177.653 177.300 -0.279 0.000 1.146 336 P CA 1.414 64.286 63.100 -0.380 0.000 0.813 336 P CB 0.284 31.658 31.700 -0.543 0.000 0.778 337 S N -2.433 113.089 115.700 -0.297 0.000 2.607 337 S HA 0.060 4.530 4.470 -0.001 0.000 0.224 337 S C 0.642 175.163 174.600 -0.132 0.000 0.969 337 S CA 0.092 58.186 58.200 -0.177 0.000 0.927 337 S CB -0.608 62.500 63.200 -0.153 0.000 0.772 337 S HN -0.107 nan 8.310 nan 0.000 0.533 338 V N 2.099 121.925 119.914 -0.147 0.000 2.482 338 V HA 0.402 4.522 4.120 -0.001 0.000 0.295 338 V C 0.013 176.036 176.094 -0.118 0.000 1.026 338 V CA -0.792 61.437 62.300 -0.119 0.000 0.856 338 V CB 0.906 32.656 31.823 -0.121 0.000 1.001 338 V HN 0.494 nan 8.190 nan 0.000 0.424 339 M N 3.030 122.573 119.600 -0.096 0.000 2.393 339 M HA -0.261 4.218 4.480 -0.001 0.000 0.201 339 M C 0.934 177.177 176.300 -0.095 0.000 0.403 339 M CA 0.925 56.173 55.300 -0.087 0.000 0.471 339 M CB -1.552 30.994 32.600 -0.089 0.000 1.669 339 M HN 0.885 nan 8.290 nan 0.000 0.864 340 S N -2.087 113.552 115.700 -0.101 0.000 3.358 340 S HA -0.192 4.277 4.470 -0.001 0.000 0.309 340 S C 1.197 175.712 174.600 -0.141 0.000 1.247 340 S CA 1.518 59.653 58.200 -0.109 0.000 0.961 340 S CB -1.685 61.464 63.200 -0.085 0.000 1.074 340 S HN 1.706 nan 8.310 nan 0.000 0.625 341 G N -1.000 107.706 108.800 -0.157 0.000 2.162 341 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.260 341 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.260 341 G C 0.368 175.168 174.900 -0.168 0.000 0.976 341 G CA 0.086 45.079 45.100 -0.178 0.000 0.655 341 G HN 1.003 nan 8.290 nan 0.000 0.533 342 C N 0.667 119.881 119.300 -0.144 0.000 2.679 342 C HA 0.463 4.923 4.460 -0.001 0.000 0.417 342 C C 1.436 176.335 174.990 -0.151 0.000 1.302 342 C CA -0.304 58.628 59.018 -0.143 0.000 1.973 342 C CB -0.263 27.426 27.740 -0.085 0.000 2.715 342 C HN 0.483 nan 8.230 nan 0.000 0.628 343 L N 4.190 125.280 121.223 -0.222 0.000 2.375 343 L HA 0.463 4.802 4.340 -0.001 0.000 0.271 343 L C 0.190 177.092 176.870 0.054 0.000 1.107 343 L CA 0.189 54.933 54.840 -0.160 0.000 0.806 343 L CB 0.883 42.706 42.059 -0.393 0.000 1.146 343 L HN 0.791 nan 8.230 nan 0.000 0.447 344 D N 1.192 121.649 120.400 0.096 0.000 2.744 344 D HA 0.255 4.894 4.640 -0.001 0.000 0.304 344 D C 0.848 177.199 176.300 0.085 0.000 1.179 344 D CA -0.674 53.391 54.000 0.109 0.000 1.024 344 D CB 0.781 41.579 40.800 -0.003 0.000 1.453 344 D HN 0.298 nan 8.370 nan 0.000 0.529 345 I N -0.000 120.566 120.570 -0.006 0.000 2.118 345 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 345 I C 1.746 177.840 176.117 -0.038 0.000 1.070 345 I CA 1.433 62.678 61.300 -0.093 0.000 1.327 345 I CB -0.478 37.338 38.000 -0.307 0.000 1.034 345 I HN 0.303 nan 8.210 nan 0.000 0.405 346 N N 1.042 119.700 118.700 -0.070 0.000 2.120 346 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 346 N C 1.835 177.331 175.510 -0.022 0.000 1.024 346 N CA 1.630 54.650 53.050 -0.050 0.000 0.852 346 N CB -0.496 37.801 38.487 -0.316 0.000 1.003 346 N HN 0.380 nan 8.380 nan 0.000 0.424 347 A N 0.284 123.064 122.820 -0.067 0.000 1.969 347 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 347 A C 2.416 180.041 177.584 0.069 0.000 1.169 347 A CA 1.446 53.465 52.037 -0.029 0.000 0.635 347 A CB -0.586 18.378 19.000 -0.059 0.000 0.810 347 A HN 0.239 nan 8.150 nan 0.000 0.445 348 S N 0.253 116.026 115.700 0.120 0.000 2.368 348 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 348 S C 1.623 176.331 174.600 0.179 0.000 1.030 348 S CA 1.429 59.735 58.200 0.176 0.000 0.999 348 S CB -0.379 62.953 63.200 0.221 0.000 0.844 348 S HN 0.602 nan 8.310 nan 0.000 0.459 349 D N 1.029 121.550 120.400 0.203 0.000 2.097 349 D HA -0.085 4.554 4.640 -0.001 0.000 0.195 349 D C 1.942 178.355 176.300 0.189 0.000 0.989 349 D CA 0.977 55.109 54.000 0.220 0.000 0.827 349 D CB -0.279 40.672 40.800 0.252 0.000 0.966 349 D HN 0.357 nan 8.370 nan 0.000 0.456 350 K N 0.704 121.217 120.400 0.188 0.000 2.032 350 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 350 K C 1.987 178.659 176.600 0.121 0.000 1.048 350 K CA 1.515 57.891 56.287 0.149 0.000 0.927 350 K CB -0.044 32.534 32.500 0.130 0.000 0.712 350 K HN 0.028 nan 8.250 nan 0.000 0.441 351 A N 0.942 123.830 122.820 0.113 0.000 1.855 351 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 351 A C 2.363 180.026 177.584 0.133 0.000 1.191 351 A CA 1.764 53.874 52.037 0.121 0.000 0.613 351 A CB -0.929 18.141 19.000 0.117 0.000 0.829 351 A HN 0.492 nan 8.150 nan 0.000 0.442 352 A N -0.319 122.584 122.820 0.139 0.000 1.908 352 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 352 A C 2.065 179.748 177.584 0.165 0.000 1.181 352 A CA 1.959 54.092 52.037 0.160 0.000 0.627 352 A CB -0.624 18.543 19.000 0.279 0.000 0.818 352 A HN 0.685 nan 8.150 nan 0.000 0.445 353 E N -1.480 118.823 120.200 0.172 0.000 2.051 353 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 353 E C 1.811 178.519 176.600 0.180 0.000 0.991 353 E CA 1.376 57.851 56.400 0.126 0.000 0.799 353 E CB -0.268 29.503 29.700 0.118 0.000 0.748 353 E HN 0.570 nan 8.360 nan 0.000 0.449 354 F N 0.889 120.872 119.950 0.054 0.000 2.102 354 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 354 F C 2.117 177.978 175.800 0.102 0.000 1.105 354 F CA 1.207 59.255 58.000 0.079 0.000 1.239 354 F CB -0.430 38.571 39.000 0.000 0.000 0.991 354 F HN -0.116 nan 8.300 nan 0.000 0.474 355 V N 0.873 120.820 119.914 0.054 0.000 2.287 355 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 355 V C 2.251 178.288 176.094 -0.095 0.000 1.053 355 V CA 2.206 64.422 62.300 -0.139 0.000 1.027 355 V CB -0.816 30.764 31.823 -0.405 0.000 0.646 355 V HN 0.366 nan 8.190 nan 0.000 0.447 356 N N -0.378 118.305 118.700 -0.027 0.000 2.166 356 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 356 N C 1.698 177.186 175.510 -0.037 0.000 1.019 356 N CA 1.616 54.643 53.050 -0.038 0.000 0.856 356 N CB -0.488 37.950 38.487 -0.081 0.000 0.993 356 N HN 0.541 nan 8.380 nan 0.000 0.426 357 F N 1.677 121.586 119.950 -0.070 0.000 2.075 357 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 357 F C 2.369 178.227 175.800 0.097 0.000 1.113 357 F CA 1.114 59.133 58.000 0.031 0.000 1.218 357 F CB -0.576 38.449 39.000 0.041 0.000 0.984 357 F HN -0.004 nan 8.300 nan 0.000 0.472 358 C N 0.447 119.720 119.300 -0.045 0.000 2.413 358 C HA -0.211 4.248 4.460 -0.001 0.000 0.276 358 C C 2.566 177.486 174.990 -0.117 0.000 1.248 358 C CA 1.634 60.610 59.018 -0.070 0.000 1.742 358 C CB -1.306 26.350 27.740 -0.140 0.000 2.017 358 C HN 0.641 nan 8.230 nan 0.000 0.481 359 D N 0.554 120.880 120.400 -0.125 0.000 2.117 359 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 359 D C 2.207 178.383 176.300 -0.206 0.000 0.987 359 D CA 1.683 55.614 54.000 -0.116 0.000 0.829 359 D CB -0.091 40.657 40.800 -0.087 0.000 0.961 359 D HN 0.339 nan 8.370 nan 0.000 0.460 360 S N -1.082 114.418 115.700 -0.334 0.000 2.383 360 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 360 S C 1.051 175.161 174.600 -0.817 0.000 1.030 360 S CA 0.774 58.625 58.200 -0.582 0.000 1.002 360 S CB -0.300 62.454 63.200 -0.745 0.000 0.829 360 S HN 0.332 nan 8.310 nan 0.000 0.467 361 F N 1.701 121.441 119.950 -0.350 0.000 2.750 361 F HA 0.355 4.881 4.527 -0.001 0.000 0.297 361 F C 0.457 176.190 175.800 -0.111 0.000 1.138 361 F CA -0.560 57.293 58.000 -0.245 0.000 1.346 361 F CB -0.272 38.514 39.000 -0.355 0.000 0.965 361 F HN 0.014 nan 8.300 nan 0.000 0.514 362 N N 0.968 119.661 118.700 -0.012 0.000 2.725 362 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 362 N C -0.443 175.124 175.510 0.095 0.000 1.103 362 N CA 0.655 53.730 53.050 0.041 0.000 0.707 362 N CB -1.724 36.798 38.487 0.059 0.000 1.043 362 N HN 0.387 nan 8.380 nan 0.000 0.553 363 I N 1.008 121.637 120.570 0.099 0.000 2.312 363 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 363 I C -1.974 174.218 176.117 0.124 0.000 1.008 363 I CA -1.828 59.562 61.300 0.151 0.000 1.226 363 I CB 1.236 39.370 38.000 0.222 0.000 1.371 363 I HN -0.294 nan 8.210 nan 0.000 0.468 364 P HA 0.108 nan 4.420 nan 0.000 0.268 364 P C -0.899 176.479 177.300 0.130 0.000 1.208 364 P CA 0.018 63.189 63.100 0.118 0.000 0.777 364 P CB 0.559 32.334 31.700 0.124 0.000 0.875 365 L N 2.033 123.332 121.223 0.126 0.000 2.313 365 L HA 0.437 4.777 4.340 -0.001 0.000 0.283 365 L C -0.618 176.342 176.870 0.149 0.000 1.013 365 L CA -0.788 54.152 54.840 0.167 0.000 0.816 365 L CB 1.761 43.958 42.059 0.230 0.000 1.236 365 L HN 0.042 nan 8.230 nan 0.000 0.419 366 V N 3.024 123.031 119.914 0.155 0.000 2.409 366 V HA 0.394 4.514 4.120 -0.001 0.000 0.291 366 V C -0.441 175.710 176.094 0.095 0.000 1.020 366 V CA -0.702 61.663 62.300 0.109 0.000 0.848 366 V CB 1.692 33.578 31.823 0.104 0.000 0.990 366 V HN 0.654 nan 8.190 nan 0.000 0.430 367 Q N 4.284 124.110 119.800 0.045 0.000 2.282 367 Q HA 0.698 5.038 4.340 -0.001 0.000 0.260 367 Q C -0.990 174.993 176.000 -0.029 0.000 0.964 367 Q CA -0.170 55.638 55.803 0.008 0.000 0.880 367 Q CB 2.165 30.866 28.738 -0.062 0.000 1.286 367 Q HN 0.657 nan 8.270 nan 0.000 0.445 368 L N 2.309 123.500 121.223 -0.054 0.000 2.316 368 L HA 0.577 4.917 4.340 -0.001 0.000 0.280 368 L C -0.965 175.835 176.870 -0.116 0.000 1.006 368 L CA -1.035 53.738 54.840 -0.111 0.000 0.836 368 L CB 1.377 43.364 42.059 -0.120 0.000 1.221 368 L HN 0.297 nan 8.230 nan 0.000 0.418 369 V N 1.968 121.805 119.914 -0.129 0.000 2.394 369 V HA 0.435 4.555 4.120 -0.001 0.000 0.282 369 V C -0.485 175.537 176.094 -0.120 0.000 1.031 369 V CA -0.250 61.991 62.300 -0.098 0.000 0.881 369 V CB 1.754 33.560 31.823 -0.028 0.000 0.982 369 V HN 0.667 nan 8.190 nan 0.000 0.451 370 D N 3.596 123.929 120.400 -0.112 0.000 2.826 370 D HA 0.202 4.842 4.640 -0.001 0.000 0.239 370 D C -1.556 174.651 176.300 -0.154 0.000 1.329 370 D CA 0.014 53.945 54.000 -0.115 0.000 0.854 370 D CB 1.533 42.307 40.800 -0.043 0.000 1.494 370 D HN 0.355 nan 8.370 nan 0.000 0.540 371 V N 4.186 123.996 119.914 -0.174 0.000 2.577 371 V HA 0.588 4.707 4.120 -0.001 0.000 0.303 371 V C -1.995 173.943 176.094 -0.260 0.000 1.042 371 V CA -1.986 60.194 62.300 -0.200 0.000 0.872 371 V CB 2.629 34.346 31.823 -0.178 0.000 0.998 371 V HN 0.156 nan 8.190 nan 0.000 0.423 372 P HA 0.333 nan 4.420 nan 0.000 0.251 372 P C 0.518 177.777 177.300 -0.067 0.000 1.223 372 P CA 1.140 64.049 63.100 -0.319 0.000 0.796 372 P CB 0.631 32.182 31.700 -0.248 0.000 1.068 373 G N -0.607 108.130 108.800 -0.106 0.000 2.340 373 G HA2 0.131 4.090 3.960 -0.001 0.000 0.282 373 G HA3 0.131 4.090 3.960 -0.001 0.000 0.282 373 G C -1.615 173.160 174.900 -0.207 0.000 1.312 373 G CA -0.972 44.089 45.100 -0.064 0.000 0.942 373 G HN -0.051 nan 8.290 nan 0.000 0.495 374 F N -0.221 119.742 119.950 0.023 0.000 2.370 374 F HA 0.625 5.151 4.527 -0.002 0.000 0.324 374 F C 0.894 176.687 175.800 -0.012 0.000 1.116 374 F CA -0.517 57.484 58.000 0.002 0.000 1.123 374 F CB 1.413 40.417 39.000 0.007 0.000 1.238 374 F HN 0.417 nan 8.300 nan 0.000 0.536 375 L N 4.899 126.213 121.223 0.151 0.000 2.477 375 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 375 L C -2.428 174.475 176.870 0.054 0.000 1.157 375 L CA -1.370 53.506 54.840 0.060 0.000 0.889 375 L CB -0.295 41.776 42.059 0.021 0.000 1.158 375 L HN 0.279 nan 8.230 nan 0.000 0.473 376 P HA 0.557 nan 4.420 nan 0.000 0.275 376 P C -0.721 176.567 177.300 -0.021 0.000 1.227 376 P CA -0.258 62.847 63.100 0.008 0.000 0.781 376 P CB 1.142 32.845 31.700 0.005 0.000 0.906 377 G N 0.405 109.178 108.800 -0.044 0.000 2.308 377 G HA2 0.122 4.081 3.960 -0.001 0.000 0.288 377 G HA3 0.122 4.081 3.960 -0.001 0.000 0.288 377 G C 0.313 175.138 174.900 -0.125 0.000 1.722 377 G CA -0.729 44.326 45.100 -0.074 0.000 0.924 377 G HN 0.240 nan 8.290 nan 0.000 0.732 378 V N 1.646 121.448 119.914 -0.186 0.000 2.252 378 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 378 V C 2.908 178.784 176.094 -0.365 0.000 1.056 378 V CA 2.414 64.496 62.300 -0.362 0.000 1.022 378 V CB -0.355 31.208 31.823 -0.433 0.000 0.641 378 V HN 0.713 nan 8.190 nan 0.000 0.445 379 Q N -0.588 119.096 119.800 -0.193 0.000 2.234 379 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 379 Q C 2.284 178.267 176.000 -0.029 0.000 0.980 379 Q CA 1.271 57.036 55.803 -0.064 0.000 0.869 379 Q CB -0.409 28.312 28.738 -0.029 0.000 0.912 379 Q HN 0.633 nan 8.270 nan 0.000 0.436 380 Q N 0.194 119.959 119.800 -0.058 0.000 2.119 380 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 380 Q C 1.815 177.802 176.000 -0.022 0.000 0.972 380 Q CA 0.884 56.662 55.803 -0.041 0.000 0.847 380 Q CB 0.160 28.878 28.738 -0.032 0.000 0.903 380 Q HN 0.426 nan 8.270 nan 0.000 0.433 381 E N -0.173 120.009 120.200 -0.031 0.000 2.046 381 E HA -0.123 4.227 4.350 -0.001 0.000 0.190 381 E C 1.948 178.648 176.600 0.168 0.000 0.982 381 E CA 0.795 57.209 56.400 0.023 0.000 0.800 381 E CB -0.325 29.362 29.700 -0.021 0.000 0.756 381 E HN 0.373 nan 8.360 nan 0.000 0.449 382 Y N 0.779 121.066 120.300 -0.022 0.000 2.403 382 Y HA -0.005 4.543 4.550 -0.004 0.000 0.291 382 Y C 2.362 178.253 175.900 -0.014 0.000 1.143 382 Y CA 0.930 59.020 58.100 -0.016 0.000 1.257 382 Y CB -0.886 37.565 38.460 -0.015 0.000 0.984 382 Y HN 0.057 nan 8.280 nan 0.000 0.550 383 G N -1.322 107.557 108.800 0.132 0.000 2.985 383 G HA2 0.285 4.245 3.960 -0.001 0.000 0.209 383 G HA3 0.285 4.245 3.960 -0.001 0.000 0.209 383 G C 1.129 176.055 174.900 0.043 0.000 1.165 383 G CA 0.329 45.454 45.100 0.042 0.000 0.776 383 G HN 0.512 nan 8.290 nan 0.000 0.541 384 G N 0.197 109.048 108.800 0.085 0.000 2.248 384 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.252 384 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.252 384 G C 0.882 175.879 174.900 0.162 0.000 1.085 384 G CA 0.225 45.408 45.100 0.138 0.000 0.845 384 G HN 0.534 nan 8.290 nan 0.000 0.494 385 I N -0.006 120.580 120.570 0.026 0.000 2.423 385 I HA -0.060 4.109 4.170 -0.001 0.000 0.254 385 I C 2.391 178.455 176.117 -0.089 0.000 1.151 385 I CA 1.456 62.733 61.300 -0.038 0.000 1.421 385 I CB -0.209 37.726 38.000 -0.109 0.000 1.079 385 I HN 0.534 nan 8.210 nan 0.000 0.431 386 I N 1.079 121.604 120.570 -0.074 0.000 2.142 386 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 386 I C 2.664 178.731 176.117 -0.085 0.000 1.078 386 I CA 1.883 63.119 61.300 -0.107 0.000 1.343 386 I CB -0.540 37.418 38.000 -0.070 0.000 1.046 386 I HN 0.308 nan 8.210 nan 0.000 0.405 387 R N -0.005 120.468 120.500 -0.046 0.000 2.153 387 R HA -0.102 4.237 4.340 -0.001 0.000 0.218 387 R C 1.943 178.144 176.300 -0.165 0.000 1.072 387 R CA 1.263 57.293 56.100 -0.116 0.000 0.990 387 R CB -0.669 29.547 30.300 -0.140 0.000 0.889 387 R HN 0.386 nan 8.270 nan 0.000 0.452 388 H N 0.805 119.822 119.070 -0.088 0.000 2.343 388 H HA 0.119 4.674 4.556 -0.001 0.000 0.303 388 H C 2.308 177.608 175.328 -0.046 0.000 1.068 388 H CA 1.838 57.852 56.048 -0.056 0.000 1.359 388 H CB -0.359 29.396 29.762 -0.011 0.000 1.402 388 H HN 0.426 nan 8.280 nan 0.000 0.515 389 G N 0.286 109.115 108.800 0.049 0.000 2.432 389 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 389 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 389 G C 1.866 176.780 174.900 0.024 0.000 1.135 389 G CA 0.817 45.934 45.100 0.028 0.000 0.767 389 G HN 0.517 nan 8.290 nan 0.000 0.550 390 A N 0.719 123.505 122.820 -0.057 0.000 2.076 390 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 390 A C 2.263 179.801 177.584 -0.077 0.000 1.160 390 A CA 1.848 53.850 52.037 -0.059 0.000 0.653 390 A CB -0.304 18.634 19.000 -0.103 0.000 0.801 390 A HN 0.423 nan 8.150 nan 0.000 0.455 391 K N -0.877 119.430 120.400 -0.154 0.000 2.097 391 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 391 K C 1.978 178.594 176.600 0.025 0.000 1.049 391 K CA 1.615 57.744 56.287 -0.263 0.000 0.933 391 K CB -0.267 32.103 32.500 -0.217 0.000 0.717 391 K HN 0.533 nan 8.250 nan 0.000 0.442 392 M N 0.561 120.225 119.600 0.106 0.000 2.099 392 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 392 M C 2.107 178.542 176.300 0.224 0.000 1.067 392 M CA 1.518 56.923 55.300 0.175 0.000 1.124 392 M CB -0.308 32.438 32.600 0.242 0.000 1.353 392 M HN 0.088 nan 8.290 nan 0.000 0.410 393 L N -1.436 119.895 121.223 0.181 0.000 2.046 393 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 393 L C 2.538 179.482 176.870 0.123 0.000 1.077 393 L CA 1.484 56.412 54.840 0.147 0.000 0.747 393 L CB -0.875 41.238 42.059 0.089 0.000 0.896 393 L HN 0.241 nan 8.230 nan 0.000 0.432 394 Y N 0.615 120.916 120.300 0.001 0.000 2.114 394 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 394 Y C 2.585 178.536 175.900 0.085 0.000 1.143 394 Y CA 1.586 59.686 58.100 -0.000 0.000 1.135 394 Y CB -0.241 38.135 38.460 -0.140 0.000 0.980 394 Y HN 0.095 nan 8.280 nan 0.000 0.499 395 A N -0.420 122.615 122.820 0.360 0.000 1.883 395 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 395 A C 2.099 179.703 177.584 0.034 0.000 1.186 395 A CA 2.014 54.195 52.037 0.239 0.000 0.624 395 A CB -1.588 17.498 19.000 0.145 0.000 0.822 395 A HN 0.707 nan 8.150 nan 0.000 0.444 396 Y N 0.413 120.756 120.300 0.071 0.000 2.200 396 Y HA -0.176 4.373 4.550 -0.002 0.000 0.290 396 Y C 3.070 178.941 175.900 -0.048 0.000 1.137 396 Y CA 1.327 59.432 58.100 0.008 0.000 1.163 396 Y CB -0.111 38.347 38.460 -0.003 0.000 0.988 396 Y HN 0.300 nan 8.280 nan 0.000 0.518 397 S N -0.341 115.403 115.700 0.072 0.000 2.399 397 S HA -0.233 4.236 4.470 -0.001 0.000 0.231 397 S C 1.789 176.324 174.600 -0.107 0.000 1.022 397 S CA 1.549 59.720 58.200 -0.048 0.000 0.983 397 S CB -0.236 62.896 63.200 -0.113 0.000 0.803 397 S HN 0.513 nan 8.310 nan 0.000 0.480 398 E N 1.213 121.319 120.200 -0.156 0.000 2.230 398 E HA 0.200 4.549 4.350 -0.001 0.000 0.192 398 E C 0.689 177.260 176.600 -0.049 0.000 0.987 398 E CA 0.208 56.520 56.400 -0.146 0.000 0.841 398 E CB -0.032 29.558 29.700 -0.184 0.000 0.783 398 E HN 0.445 nan 8.360 nan 0.000 0.481 399 A N 0.644 123.458 122.820 -0.010 0.000 2.511 399 A HA 0.081 4.401 4.320 -0.001 0.000 0.242 399 A C 0.911 178.497 177.584 0.003 0.000 1.069 399 A CA 0.688 52.728 52.037 0.005 0.000 0.763 399 A CB 0.252 19.277 19.000 0.042 0.000 1.001 399 A HN 0.379 nan 8.150 nan 0.000 0.498 400 T N -0.527 114.023 114.554 -0.006 0.000 3.040 400 T HA 0.317 4.667 4.350 -0.001 0.000 0.266 400 T C 0.556 175.262 174.700 0.010 0.000 1.005 400 T CA 0.473 62.572 62.100 -0.002 0.000 0.906 400 T CB -1.206 67.656 68.868 -0.008 0.000 1.082 400 T HN 1.130 nan 8.240 nan 0.000 0.531 401 V N -0.659 119.264 119.914 0.014 0.000 3.319 401 V HA 0.469 4.589 4.120 -0.001 0.000 0.303 401 V C -2.735 173.378 176.094 0.032 0.000 1.094 401 V CA -2.417 59.903 62.300 0.033 0.000 1.106 401 V CB -0.344 31.502 31.823 0.038 0.000 1.099 401 V HN -0.035 nan 8.190 nan 0.000 0.476 402 P HA 0.250 nan 4.420 nan 0.000 0.265 402 P C -0.866 176.429 177.300 -0.007 0.000 1.193 402 P CA 0.276 63.379 63.100 0.005 0.000 0.765 402 P CB 0.203 31.954 31.700 0.085 0.000 0.823 403 K N 3.602 123.952 120.400 -0.084 0.000 2.502 403 K HA 0.492 4.811 4.320 -0.001 0.000 0.254 403 K C -0.814 175.723 176.600 -0.105 0.000 0.947 403 K CA -0.521 55.737 56.287 -0.048 0.000 0.834 403 K CB 1.408 33.883 32.500 -0.042 0.000 1.112 403 K HN 0.329 nan 8.250 nan 0.000 0.427 404 I N 2.522 123.071 120.570 -0.036 0.000 2.436 404 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 404 I C -0.186 175.927 176.117 -0.006 0.000 1.010 404 I CA -0.546 60.744 61.300 -0.018 0.000 1.098 404 I CB 1.757 39.805 38.000 0.080 0.000 1.266 404 I HN 0.489 nan 8.210 nan 0.000 0.434 405 T N 5.452 119.983 114.554 -0.039 0.000 2.824 405 T HA 0.582 4.931 4.350 -0.001 0.000 0.282 405 T C -0.305 174.412 174.700 0.029 0.000 0.993 405 T CA -0.453 61.625 62.100 -0.037 0.000 0.967 405 T CB 2.310 71.111 68.868 -0.111 0.000 0.960 405 T HN 0.229 nan 8.240 nan 0.000 0.441 406 V N 3.868 123.802 119.914 0.033 0.000 2.409 406 V HA 0.386 4.506 4.120 -0.001 0.000 0.291 406 V C -0.120 175.917 176.094 -0.095 0.000 1.020 406 V CA -0.819 61.507 62.300 0.043 0.000 0.848 406 V CB 1.770 33.618 31.823 0.043 0.000 0.990 406 V HN 0.723 nan 8.190 nan 0.000 0.430 407 V N 6.837 126.709 119.914 -0.071 0.000 2.368 407 V HA 0.253 4.373 4.120 -0.001 0.000 0.266 407 V C 1.032 176.968 176.094 -0.264 0.000 1.045 407 V CA -0.050 62.179 62.300 -0.118 0.000 0.899 407 V CB 1.014 32.816 31.823 -0.037 0.000 1.006 407 V HN 0.754 nan 8.190 nan 0.000 0.470 408 L N 3.349 124.324 121.223 -0.412 0.000 2.102 408 L HA 0.159 4.498 4.340 -0.001 0.000 0.202 408 L C 1.896 178.647 176.870 -0.198 0.000 1.076 408 L CA 1.266 55.745 54.840 -0.602 0.000 0.761 408 L CB -0.138 41.523 42.059 -0.664 0.000 0.921 408 L HN 0.649 nan 8.230 nan 0.000 0.444 409 R N -1.292 119.131 120.500 -0.128 0.000 2.969 409 R HA 0.220 4.560 4.340 -0.001 0.000 0.094 409 R C -0.542 175.704 176.300 -0.090 0.000 0.687 409 R CA -0.680 55.386 56.100 -0.057 0.000 0.508 409 R CB 0.653 30.940 30.300 -0.021 0.000 0.445 409 R HN -0.244 nan 8.270 nan 0.000 0.332 410 K N 1.256 121.567 120.400 -0.149 0.000 2.448 410 K HA 0.285 4.604 4.320 -0.001 0.000 0.278 410 K C -0.927 175.536 176.600 -0.227 0.000 1.009 410 K CA 0.483 56.588 56.287 -0.302 0.000 0.995 410 K CB 1.295 33.492 32.500 -0.505 0.000 0.917 410 K HN 0.527 nan 8.250 nan 0.000 0.481 411 A N 4.256 126.983 122.820 -0.155 0.000 3.158 411 A HA 0.289 4.608 4.320 -0.001 0.000 0.302 411 A C -1.525 176.133 177.584 0.123 0.000 1.162 411 A CA -0.747 51.244 52.037 -0.077 0.000 0.824 411 A CB 0.215 19.036 19.000 -0.298 0.000 1.322 411 A HN 0.427 nan 8.150 nan 0.000 0.510 412 Y N 0.760 121.031 120.300 -0.048 0.000 2.323 412 Y HA 0.578 5.126 4.550 -0.002 0.000 0.331 412 Y C 1.428 177.367 175.900 0.064 0.000 1.092 412 Y CA 0.010 58.104 58.100 -0.011 0.000 1.150 412 Y CB 1.088 39.544 38.460 -0.007 0.000 1.200 412 Y HN 1.117 nan 8.280 nan 0.000 0.472 413 G N 2.422 111.342 108.800 0.200 0.000 2.632 413 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.322 413 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.322 413 G C 1.380 176.414 174.900 0.222 0.000 1.326 413 G CA 0.570 45.775 45.100 0.176 0.000 0.986 413 G HN 1.106 nan 8.290 nan 0.000 0.541 414 G N -0.347 108.586 108.800 0.223 0.000 2.448 414 G HA2 0.056 4.016 3.960 -0.001 0.000 0.219 414 G HA3 0.056 4.016 3.960 -0.001 0.000 0.219 414 G C 2.220 177.295 174.900 0.291 0.000 1.127 414 G CA 2.348 47.608 45.100 0.266 0.000 0.766 414 G HN 1.873 nan 8.290 nan 0.000 0.552 415 S N -0.547 115.242 115.700 0.148 0.000 2.428 415 S HA -0.120 4.349 4.470 -0.001 0.000 0.230 415 S C 2.087 176.666 174.600 -0.035 0.000 1.014 415 S CA 1.119 59.181 58.200 -0.229 0.000 0.957 415 S CB -0.587 62.290 63.200 -0.538 0.000 0.784 415 S HN 0.608 nan 8.310 nan 0.000 0.499 416 Y N 2.258 122.532 120.300 -0.044 0.000 2.220 416 Y HA 0.092 4.641 4.550 -0.002 0.000 0.291 416 Y C 1.987 177.863 175.900 -0.039 0.000 1.129 416 Y CA 1.214 59.289 58.100 -0.042 0.000 1.161 416 Y CB -0.305 38.156 38.460 0.002 0.000 0.997 416 Y HN 0.170 nan 8.280 nan 0.000 0.522 417 L N 0.553 121.633 121.223 -0.238 0.000 2.083 417 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 417 L C 2.814 179.573 176.870 -0.185 0.000 1.083 417 L CA 1.076 55.715 54.840 -0.335 0.000 0.752 417 L CB -0.938 41.048 42.059 -0.122 0.000 0.899 417 L HN 0.407 nan 8.230 nan 0.000 0.433 418 A N -0.785 122.020 122.820 -0.026 0.000 2.121 418 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 418 A C 1.938 179.547 177.584 0.041 0.000 1.154 418 A CA 1.078 53.168 52.037 0.089 0.000 0.679 418 A CB -0.223 18.901 19.000 0.206 0.000 0.795 418 A HN 0.299 nan 8.150 nan 0.000 0.458 419 M N -1.426 118.100 119.600 -0.123 0.000 2.551 419 M HA 0.174 4.654 4.480 -0.001 0.000 0.252 419 M C 0.380 176.380 176.300 -0.499 0.000 1.219 419 M CA -0.256 54.927 55.300 -0.196 0.000 0.978 419 M CB -1.258 31.282 32.600 -0.101 0.000 1.533 419 M HN 0.505 nan 8.290 nan 0.000 0.474 420 C N 4.099 123.010 119.300 -0.648 0.000 2.910 420 C HA -0.158 4.302 4.460 -0.001 0.000 0.282 420 C C 0.570 175.273 174.990 -0.479 0.000 1.027 420 C CA -0.076 58.515 59.018 -0.712 0.000 2.632 420 C CB -2.068 24.931 27.740 -1.234 0.000 1.573 420 C HN 0.855 nan 8.230 nan 0.000 0.443 421 N N 2.513 120.928 118.700 -0.476 0.000 2.495 421 N HA 0.342 5.081 4.740 -0.001 0.000 0.294 421 N C 1.069 176.428 175.510 -0.252 0.000 1.276 421 N CA 0.185 52.987 53.050 -0.413 0.000 0.973 421 N CB 0.171 38.227 38.487 -0.718 0.000 1.143 421 N HN 0.679 nan 8.380 nan 0.000 0.589 422 R N -0.339 120.064 120.500 -0.162 0.000 2.105 422 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 422 R C 0.893 177.126 176.300 -0.111 0.000 1.135 422 R CA 1.904 57.931 56.100 -0.122 0.000 0.967 422 R CB -0.503 29.752 30.300 -0.075 0.000 0.861 422 R HN 0.587 nan 8.270 nan 0.000 0.442 423 D N -0.168 120.164 120.400 -0.113 0.000 2.218 423 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 423 D C 0.820 177.062 176.300 -0.097 0.000 0.976 423 D CA 0.948 54.894 54.000 -0.090 0.000 0.853 423 D CB 0.119 40.872 40.800 -0.079 0.000 0.939 423 D HN 0.236 nan 8.370 nan 0.000 0.481 424 L N -0.466 120.678 121.223 -0.130 0.000 2.685 424 L HA 0.256 4.596 4.340 -0.001 0.000 0.233 424 L C 1.426 178.242 176.870 -0.090 0.000 1.173 424 L CA 0.254 55.032 54.840 -0.103 0.000 0.961 424 L CB 0.310 42.301 42.059 -0.113 0.000 1.217 424 L HN 0.084 nan 8.230 nan 0.000 0.478 425 G N -1.256 107.485 108.800 -0.098 0.000 2.157 425 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.239 425 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.239 425 G C 0.542 175.367 174.900 -0.125 0.000 0.982 425 G CA -0.118 44.929 45.100 -0.090 0.000 0.650 425 G HN 0.601 nan 8.290 nan 0.000 0.527 426 A N 0.332 123.055 122.820 -0.161 0.000 2.546 426 A HA 0.462 4.782 4.320 -0.001 0.000 0.243 426 A C 1.269 178.721 177.584 -0.221 0.000 1.063 426 A CA 1.013 52.934 52.037 -0.193 0.000 0.757 426 A CB 0.247 19.123 19.000 -0.206 0.000 0.991 426 A HN 0.298 nan 8.150 nan 0.000 0.503 427 D N 1.149 121.355 120.400 -0.323 0.000 2.194 427 D HA 0.191 4.831 4.640 -0.001 0.000 0.204 427 D C 0.667 176.731 176.300 -0.394 0.000 0.964 427 D CA 1.743 55.430 54.000 -0.522 0.000 0.846 427 D CB 0.220 40.307 40.800 -1.189 0.000 0.962 427 D HN 0.687 nan 8.370 nan 0.000 0.490 428 A N 0.571 123.204 122.820 -0.311 0.000 2.427 428 A HA 0.545 4.864 4.320 -0.001 0.000 0.298 428 A C -1.045 176.297 177.584 -0.404 0.000 1.036 428 A CA -0.527 51.337 52.037 -0.289 0.000 0.701 428 A CB 2.052 20.981 19.000 -0.118 0.000 1.250 428 A HN -0.089 nan 8.150 nan 0.000 0.412 429 V N 2.455 122.035 119.914 -0.557 0.000 2.638 429 V HA 0.558 4.677 4.120 -0.001 0.000 0.306 429 V C -1.382 174.344 176.094 -0.613 0.000 1.052 429 V CA -0.452 61.588 62.300 -0.434 0.000 0.885 429 V CB 1.326 33.032 31.823 -0.195 0.000 0.999 429 V HN 0.812 nan 8.190 nan 0.000 0.424 430 Y N 1.948 122.273 120.300 0.041 0.000 2.485 430 Y HA 0.813 5.362 4.550 -0.001 0.000 0.345 430 Y C 0.310 176.253 175.900 0.072 0.000 0.998 430 Y CA -0.850 57.289 58.100 0.065 0.000 1.059 430 Y CB 2.228 40.749 38.460 0.101 0.000 1.234 430 Y HN 0.718 nan 8.280 nan 0.000 0.461 431 A N 2.136 125.090 122.820 0.222 0.000 2.318 431 A HA 0.617 4.937 4.320 -0.001 0.000 0.324 431 A C -1.420 176.325 177.584 0.268 0.000 1.170 431 A CA -0.645 51.486 52.037 0.158 0.000 0.810 431 A CB 0.473 19.496 19.000 0.038 0.000 1.198 431 A HN 0.711 nan 8.150 nan 0.000 0.484 432 W N 2.179 123.470 121.300 -0.015 0.000 2.086 432 W HA 0.422 5.082 4.660 -0.001 0.000 0.355 432 W C -1.882 174.600 176.519 -0.062 0.000 1.313 432 W CA -1.465 55.860 57.345 -0.033 0.000 1.358 432 W CB -0.024 29.416 29.460 -0.033 0.000 1.166 432 W HN 0.497 nan 8.180 nan 0.000 0.630 433 P HA -0.121 nan 4.420 nan 0.000 0.230 433 P C 1.007 178.358 177.300 0.086 0.000 1.158 433 P CA 1.682 64.806 63.100 0.041 0.000 0.769 433 P CB 0.136 31.847 31.700 0.019 0.000 0.807 434 S N -2.023 113.767 115.700 0.150 0.000 2.575 434 S HA 0.353 4.822 4.470 -0.001 0.000 0.215 434 S C 1.039 175.692 174.600 0.088 0.000 0.966 434 S CA -0.401 57.872 58.200 0.122 0.000 0.911 434 S CB -0.590 62.699 63.200 0.147 0.000 0.780 434 S HN 0.073 nan 8.310 nan 0.000 0.514 435 A N 1.797 124.668 122.820 0.084 0.000 2.511 435 A HA 0.321 4.641 4.320 -0.001 0.000 0.242 435 A C 0.396 177.990 177.584 0.017 0.000 1.069 435 A CA -0.042 52.010 52.037 0.025 0.000 0.763 435 A CB -0.008 19.000 19.000 0.013 0.000 1.001 435 A HN 0.519 nan 8.150 nan 0.000 0.498 436 E N 2.925 123.128 120.200 0.005 0.000 3.651 436 E HA 0.339 4.689 4.350 -0.001 0.000 0.220 436 E C -1.116 175.519 176.600 0.058 0.000 1.222 436 E CA -0.243 56.198 56.400 0.068 0.000 1.114 436 E CB 0.203 29.990 29.700 0.145 0.000 1.278 436 E HN 0.699 nan 8.360 nan 0.000 0.412 437 I N 2.386 122.900 120.570 -0.093 0.000 2.517 437 I HA 0.305 4.474 4.170 -0.001 0.000 0.285 437 I C 0.202 176.227 176.117 -0.153 0.000 1.106 437 I CA 0.228 61.351 61.300 -0.296 0.000 1.402 437 I CB 0.953 38.681 38.000 -0.454 0.000 1.399 437 I HN 0.366 nan 8.210 nan 0.000 0.535 438 A N 5.078 127.818 122.820 -0.134 0.000 2.604 438 A HA 0.396 4.715 4.320 -0.001 0.000 0.295 438 A C 0.168 177.650 177.584 -0.169 0.000 1.067 438 A CA -0.504 51.435 52.037 -0.162 0.000 0.683 438 A CB 1.462 20.319 19.000 -0.239 0.000 1.281 438 A HN 0.448 nan 8.150 nan 0.000 0.407 439 V N 1.572 121.395 119.914 -0.152 0.000 2.515 439 V HA 0.138 4.257 4.120 -0.001 0.000 0.250 439 V C 0.635 176.654 176.094 -0.124 0.000 1.058 439 V CA 2.882 65.124 62.300 -0.097 0.000 1.064 439 V CB -0.738 31.022 31.823 -0.105 0.000 0.675 439 V HN 1.098 nan 8.190 nan 0.000 0.461 440 M N -2.445 117.016 119.600 -0.230 0.000 2.956 440 M HA 0.517 4.997 4.480 -0.001 0.000 0.272 440 M C -0.141 175.872 176.300 -0.478 0.000 1.132 440 M CA -0.205 54.887 55.300 -0.346 0.000 0.805 440 M CB 0.961 33.469 32.600 -0.153 0.000 1.639 440 M HN -0.001 nan 8.290 nan 0.000 0.520 441 G N 0.636 109.134 108.800 -0.503 0.000 2.414 441 G HA2 0.408 4.367 3.960 -0.001 0.000 0.236 441 G HA3 0.408 4.367 3.960 -0.001 0.000 0.236 441 G C 0.854 175.709 174.900 -0.075 0.000 1.293 441 G CA 0.097 45.038 45.100 -0.265 0.000 0.869 441 G HN 1.110 nan 8.290 nan 0.000 0.556 442 A N 1.465 124.330 122.820 0.076 0.000 1.917 442 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 442 A C 2.096 179.668 177.584 -0.020 0.000 1.182 442 A CA 2.152 54.285 52.037 0.160 0.000 0.633 442 A CB -0.459 18.714 19.000 0.288 0.000 0.819 442 A HN 0.823 nan 8.150 nan 0.000 0.448 443 E N -0.718 119.490 120.200 0.014 0.000 2.051 443 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 443 E C 2.122 178.695 176.600 -0.044 0.000 0.991 443 E CA 1.098 57.499 56.400 0.002 0.000 0.799 443 E CB -0.495 29.221 29.700 0.027 0.000 0.748 443 E HN 0.490 nan 8.360 nan 0.000 0.449 444 G N 0.672 109.436 108.800 -0.060 0.000 2.418 444 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 444 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 444 G C 1.623 176.432 174.900 -0.151 0.000 1.158 444 G CA 1.050 46.102 45.100 -0.079 0.000 0.771 444 G HN 0.434 nan 8.290 nan 0.000 0.545 445 A N 1.441 124.100 122.820 -0.268 0.000 1.845 445 A HA 0.223 4.542 4.320 -0.001 0.000 0.215 445 A C 2.896 180.247 177.584 -0.388 0.000 1.195 445 A CA 2.583 54.350 52.037 -0.450 0.000 0.616 445 A CB -1.175 17.210 19.000 -1.026 0.000 0.832 445 A HN 0.968 nan 8.150 nan 0.000 0.443 446 A N 0.452 123.110 122.820 -0.269 0.000 1.915 446 A HA -0.311 4.009 4.320 -0.001 0.000 0.220 446 A C 1.868 179.486 177.584 0.056 0.000 1.198 446 A CA 2.162 54.267 52.037 0.113 0.000 0.647 446 A CB -0.942 18.182 19.000 0.206 0.000 0.825 446 A HN 0.611 nan 8.150 nan 0.000 0.456 447 N N -0.372 118.319 118.700 -0.014 0.000 2.364 447 N HA -0.090 4.650 4.740 -0.001 0.000 0.183 447 N C 1.563 177.042 175.510 -0.051 0.000 1.022 447 N CA 1.523 54.566 53.050 -0.011 0.000 0.883 447 N CB -0.207 38.270 38.487 -0.018 0.000 0.965 447 N HN 0.397 nan 8.380 nan 0.000 0.438 448 V N 1.468 121.310 119.914 -0.120 0.000 2.436 448 V HA -0.016 4.103 4.120 -0.001 0.000 0.240 448 V C 2.122 178.104 176.094 -0.186 0.000 1.040 448 V CA 0.825 63.044 62.300 -0.135 0.000 1.052 448 V CB -0.237 31.498 31.823 -0.145 0.000 0.707 448 V HN 0.240 nan 8.190 nan 0.000 0.469 449 I N -3.537 116.819 120.570 -0.355 0.000 3.419 449 I HA 0.133 4.303 4.170 -0.001 0.000 0.286 449 I C 1.593 177.396 176.117 -0.525 0.000 1.268 449 I CA 1.421 62.426 61.300 -0.492 0.000 1.414 449 I CB -0.185 37.398 38.000 -0.695 0.000 1.074 449 I HN 0.185 nan 8.210 nan 0.000 0.457 450 F N 0.863 120.797 119.950 -0.027 0.000 2.688 450 F HA 0.375 4.901 4.527 -0.001 0.000 0.310 450 F C 2.266 178.057 175.800 -0.015 0.000 1.098 450 F CA -0.562 57.429 58.000 -0.013 0.000 1.228 450 F CB -0.021 38.971 39.000 -0.014 0.000 1.042 450 F HN -0.125 nan 8.300 nan 0.000 0.557 451 R N 2.090 122.644 120.500 0.089 0.000 2.134 451 R HA -0.304 4.035 4.340 -0.001 0.000 0.248 451 R C 2.008 178.341 176.300 0.054 0.000 1.143 451 R CA 2.838 58.969 56.100 0.051 0.000 0.957 451 R CB -0.060 30.244 30.300 0.006 0.000 0.867 451 R HN 0.234 nan 8.270 nan 0.000 0.441 452 K N 0.565 120.997 120.400 0.053 0.000 2.001 452 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 452 K C 1.926 178.559 176.600 0.055 0.000 1.048 452 K CA 1.952 58.267 56.287 0.045 0.000 0.932 452 K CB -0.694 31.828 32.500 0.038 0.000 0.715 452 K HN 0.433 nan 8.250 nan 0.000 0.437 453 E N 0.577 120.827 120.200 0.084 0.000 2.265 453 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 453 E C 1.785 178.414 176.600 0.048 0.000 0.996 453 E CA 0.898 57.340 56.400 0.071 0.000 0.832 453 E CB -0.052 29.709 29.700 0.102 0.000 0.756 453 E HN 0.448 nan 8.360 nan 0.000 0.491 454 I N 0.317 120.924 120.570 0.061 0.000 2.277 454 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 454 I C 2.413 178.545 176.117 0.025 0.000 1.094 454 I CA 0.729 62.052 61.300 0.038 0.000 1.393 454 I CB -0.091 37.940 38.000 0.052 0.000 1.078 454 I HN -0.004 nan 8.210 nan 0.000 0.417 455 K N 1.815 122.233 120.400 0.028 0.000 2.209 455 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 455 K C 1.639 178.248 176.600 0.015 0.000 1.048 455 K CA 1.627 57.926 56.287 0.019 0.000 0.940 455 K CB -0.153 32.358 32.500 0.018 0.000 0.729 455 K HN 0.295 nan 8.250 nan 0.000 0.451 456 A N -0.580 122.251 122.820 0.017 0.000 2.267 456 A HA 0.503 4.822 4.320 -0.001 0.000 0.213 456 A C 0.714 178.303 177.584 0.008 0.000 1.192 456 A CA 0.256 52.301 52.037 0.013 0.000 0.851 456 A CB -0.209 18.800 19.000 0.015 0.000 0.881 456 A HN 0.297 nan 8.150 nan 0.000 0.494 457 A N 0.340 123.164 122.820 0.007 0.000 2.407 457 A HA 0.360 4.679 4.320 -0.001 0.000 0.248 457 A C 0.668 178.251 177.584 -0.001 0.000 1.082 457 A CA 0.017 52.054 52.037 0.000 0.000 0.785 457 A CB 0.209 19.206 19.000 -0.005 0.000 1.020 457 A HN 0.296 nan 8.150 nan 0.000 0.489 458 D N 0.192 120.590 120.400 -0.003 0.000 2.123 458 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 458 D C 0.086 176.383 176.300 -0.004 0.000 0.992 458 D CA 1.796 55.794 54.000 -0.003 0.000 0.833 458 D CB 0.153 40.950 40.800 -0.005 0.000 0.954 458 D HN 0.621 nan 8.370 nan 0.000 0.455 459 D N -0.846 119.550 120.400 -0.006 0.000 2.458 459 D HA 0.166 4.806 4.640 -0.001 0.000 0.258 459 D C -1.953 174.343 176.300 -0.007 0.000 1.134 459 D CA -2.297 51.699 54.000 -0.006 0.000 0.915 459 D CB 1.575 42.370 40.800 -0.009 0.000 1.028 459 D HN -0.196 nan 8.370 nan 0.000 0.508 460 P HA -0.143 nan 4.420 nan 0.000 0.216 460 P C 0.865 178.163 177.300 -0.003 0.000 1.157 460 P CA 1.020 64.119 63.100 -0.001 0.000 0.880 460 P CB 0.419 32.121 31.700 0.003 0.000 0.791 461 D N -0.824 119.574 120.400 -0.003 0.000 2.117 461 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 461 D C 1.972 178.266 176.300 -0.010 0.000 0.987 461 D CA 1.646 55.644 54.000 -0.004 0.000 0.829 461 D CB -0.658 40.141 40.800 -0.002 0.000 0.961 461 D HN 0.114 nan 8.370 nan 0.000 0.460 462 A N 0.728 123.540 122.820 -0.013 0.000 1.930 462 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 462 A C 2.123 179.688 177.584 -0.031 0.000 1.175 462 A CA 1.371 53.396 52.037 -0.019 0.000 0.627 462 A CB -0.388 18.602 19.000 -0.018 0.000 0.815 462 A HN 0.132 nan 8.150 nan 0.000 0.443 463 M N -0.038 119.542 119.600 -0.032 0.000 2.132 463 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 463 M C 2.076 178.337 176.300 -0.066 0.000 1.065 463 M CA 1.946 57.215 55.300 -0.052 0.000 1.122 463 M CB -0.528 32.050 32.600 -0.037 0.000 1.365 463 M HN 0.466 nan 8.290 nan 0.000 0.411 464 R N -0.262 120.218 120.500 -0.034 0.000 2.070 464 R HA -0.114 4.225 4.340 -0.001 0.000 0.233 464 R C 2.013 178.294 176.300 -0.031 0.000 1.137 464 R CA 1.837 57.923 56.100 -0.022 0.000 0.945 464 R CB -0.637 29.666 30.300 0.005 0.000 0.845 464 R HN 0.442 nan 8.270 nan 0.000 0.430 465 A N 0.777 123.583 122.820 -0.023 0.000 1.933 465 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 465 A C 1.986 179.549 177.584 -0.036 0.000 1.175 465 A CA 1.820 53.846 52.037 -0.018 0.000 0.628 465 A CB -0.561 18.432 19.000 -0.011 0.000 0.814 465 A HN 0.590 nan 8.150 nan 0.000 0.444 466 E N 0.355 120.518 120.200 -0.062 0.000 2.051 466 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 466 E C 1.867 178.385 176.600 -0.136 0.000 0.991 466 E CA 1.706 58.054 56.400 -0.086 0.000 0.799 466 E CB -0.153 29.490 29.700 -0.095 0.000 0.748 466 E HN 0.350 nan 8.360 nan 0.000 0.449 467 K N 0.264 120.534 120.400 -0.217 0.000 2.097 467 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 467 K C 2.357 178.866 176.600 -0.152 0.000 1.050 467 K CA 1.117 57.157 56.287 -0.412 0.000 0.938 467 K CB -0.447 31.584 32.500 -0.782 0.000 0.718 467 K HN 0.319 nan 8.250 nan 0.000 0.442 468 I N 0.944 121.496 120.570 -0.030 0.000 2.226 468 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 468 I C 2.459 178.634 176.117 0.097 0.000 1.100 468 I CA 1.194 62.541 61.300 0.078 0.000 1.374 468 I CB -0.176 37.857 38.000 0.054 0.000 1.057 468 I HN 0.142 nan 8.210 nan 0.000 0.413 469 E N 1.422 121.642 120.200 0.032 0.000 2.051 469 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 469 E C 1.956 178.569 176.600 0.022 0.000 0.991 469 E CA 1.646 58.061 56.400 0.025 0.000 0.799 469 E CB -0.080 29.616 29.700 -0.007 0.000 0.748 469 E HN 0.408 nan 8.360 nan 0.000 0.449 470 E N -1.029 119.164 120.200 -0.011 0.000 2.058 470 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 470 E C 1.987 178.598 176.600 0.018 0.000 0.997 470 E CA 1.357 57.737 56.400 -0.033 0.000 0.801 470 E CB -0.364 29.277 29.700 -0.099 0.000 0.746 470 E HN 0.366 nan 8.360 nan 0.000 0.450 471 Y N 1.604 121.909 120.300 0.008 0.000 2.145 471 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 471 Y C 2.629 178.577 175.900 0.079 0.000 1.145 471 Y CA 2.144 60.305 58.100 0.102 0.000 1.148 471 Y CB -0.162 38.455 38.460 0.262 0.000 0.981 471 Y HN -0.012 nan 8.280 nan 0.000 0.507 472 Q N 0.697 120.631 119.800 0.223 0.000 2.077 472 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 472 Q C 1.724 177.747 176.000 0.038 0.000 0.989 472 Q CA 2.410 58.297 55.803 0.141 0.000 0.853 472 Q CB -0.465 28.352 28.738 0.133 0.000 0.907 472 Q HN 0.452 nan 8.270 nan 0.000 0.418 473 N N -0.572 118.127 118.700 -0.001 0.000 2.331 473 N HA -0.025 4.714 4.740 -0.001 0.000 0.180 473 N C 1.244 176.692 175.510 -0.104 0.000 1.019 473 N CA 1.098 54.129 53.050 -0.032 0.000 0.881 473 N CB -0.206 38.260 38.487 -0.036 0.000 0.972 473 N HN 0.402 nan 8.380 nan 0.000 0.435 474 A N -0.600 122.081 122.820 -0.231 0.000 2.016 474 A HA 0.115 4.434 4.320 -0.001 0.000 0.217 474 A C 1.260 178.526 177.584 -0.529 0.000 1.162 474 A CA 0.854 52.619 52.037 -0.453 0.000 0.662 474 A CB -0.056 18.522 19.000 -0.703 0.000 0.812 474 A HN 0.144 nan 8.150 nan 0.000 0.450 475 F N -1.332 118.487 119.950 -0.218 0.000 2.577 475 F HA 0.193 4.719 4.527 -0.001 0.000 0.282 475 F C 0.838 176.557 175.800 -0.135 0.000 0.957 475 F CA -0.149 57.717 58.000 -0.224 0.000 1.168 475 F CB -0.257 38.486 39.000 -0.427 0.000 0.958 475 F HN 0.038 nan 8.300 nan 0.000 0.702 476 N N 0.721 119.479 118.700 0.097 0.000 2.413 476 N HA 0.047 4.786 4.740 -0.001 0.000 0.207 476 N C 0.199 175.757 175.510 0.080 0.000 1.206 476 N CA 0.413 53.511 53.050 0.080 0.000 0.832 476 N CB -0.524 38.026 38.487 0.103 0.000 1.037 476 N HN 0.297 nan 8.380 nan 0.000 0.467 477 T N -3.854 110.750 114.554 0.084 0.000 2.940 477 T HA 0.420 4.769 4.350 -0.001 0.000 0.288 477 T C -1.979 172.759 174.700 0.064 0.000 1.033 477 T CA -2.043 60.121 62.100 0.106 0.000 1.033 477 T CB 2.595 71.570 68.868 0.180 0.000 1.079 477 T HN -0.292 nan 8.240 nan 0.000 0.496 478 P HA -0.057 nan 4.420 nan 0.000 0.218 478 P C 0.725 177.907 177.300 -0.198 0.000 1.148 478 P CA 1.132 64.143 63.100 -0.148 0.000 0.822 478 P CB -0.212 31.318 31.700 -0.283 0.000 0.784 479 Y N -1.307 119.012 120.300 0.032 0.000 2.293 479 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 479 Y C 2.300 178.214 175.900 0.023 0.000 1.137 479 Y CA 0.671 58.786 58.100 0.025 0.000 1.202 479 Y CB -1.193 37.276 38.460 0.016 0.000 0.990 479 Y HN -0.221 nan 8.280 nan 0.000 0.537 480 V N -0.527 119.478 119.914 0.151 0.000 2.488 480 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 480 V C 2.474 178.613 176.094 0.076 0.000 1.046 480 V CA 1.380 63.743 62.300 0.105 0.000 1.053 480 V CB -1.200 30.682 31.823 0.100 0.000 0.679 480 V HN 0.428 nan 8.190 nan 0.000 0.458 481 A N 0.400 123.246 122.820 0.044 0.000 1.908 481 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 481 A C 2.409 180.006 177.584 0.023 0.000 1.181 481 A CA 2.210 54.258 52.037 0.020 0.000 0.627 481 A CB -0.753 18.236 19.000 -0.017 0.000 0.818 481 A HN 0.559 nan 8.150 nan 0.000 0.445 482 A N -0.343 122.487 122.820 0.015 0.000 1.930 482 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 482 A C 2.482 180.094 177.584 0.046 0.000 1.175 482 A CA 1.818 53.868 52.037 0.022 0.000 0.627 482 A CB -0.944 18.060 19.000 0.007 0.000 0.815 482 A HN 1.039 nan 8.150 nan 0.000 0.443 483 A N -0.229 122.630 122.820 0.065 0.000 1.908 483 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 483 A C 2.087 179.702 177.584 0.051 0.000 1.181 483 A CA 1.497 53.574 52.037 0.065 0.000 0.627 483 A CB -0.399 18.645 19.000 0.073 0.000 0.818 483 A HN 0.356 nan 8.150 nan 0.000 0.445 484 R N -1.265 119.266 120.500 0.052 0.000 2.307 484 R HA 0.086 4.425 4.340 -0.001 0.000 0.199 484 R C 1.389 177.709 176.300 0.033 0.000 1.000 484 R CA 0.784 56.911 56.100 0.046 0.000 1.023 484 R CB -0.783 29.548 30.300 0.052 0.000 0.908 484 R HN 0.931 nan 8.270 nan 0.000 0.473 485 G N 0.656 109.474 108.800 0.029 0.000 2.143 485 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.249 485 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.249 485 G C 0.849 175.755 174.900 0.011 0.000 0.981 485 G CA 0.279 45.390 45.100 0.019 0.000 0.665 485 G HN 0.259 nan 8.290 nan 0.000 0.528 486 Q N -0.645 119.167 119.800 0.021 0.000 2.369 486 Q HA 0.168 4.508 4.340 -0.001 0.000 0.206 486 Q C 1.389 177.397 176.000 0.013 0.000 0.963 486 Q CA 1.591 57.413 55.803 0.032 0.000 0.894 486 Q CB 0.301 29.080 28.738 0.068 0.000 0.965 486 Q HN 1.273 nan 8.270 nan 0.000 0.475 487 V N -3.158 116.750 119.914 -0.009 0.000 2.876 487 V HA 0.337 4.457 4.120 -0.001 0.000 0.312 487 V C 0.079 176.140 176.094 -0.054 0.000 1.085 487 V CA -0.798 61.474 62.300 -0.046 0.000 0.945 487 V CB 1.992 33.803 31.823 -0.020 0.000 1.017 487 V HN -0.246 nan 8.190 nan 0.000 0.428 488 D N 1.337 121.661 120.400 -0.126 0.000 2.144 488 D HA 0.105 4.745 4.640 -0.001 0.000 0.199 488 D C 0.334 176.658 176.300 0.039 0.000 0.984 488 D CA 2.330 56.289 54.000 -0.068 0.000 0.834 488 D CB 0.169 40.875 40.800 -0.157 0.000 0.955 488 D HN 0.898 nan 8.370 nan 0.000 0.465 489 D N -2.176 118.273 120.400 0.082 0.000 2.694 489 D HA 0.159 4.798 4.640 -0.001 0.000 0.260 489 D C -1.687 174.681 176.300 0.114 0.000 1.250 489 D CA -0.625 53.450 54.000 0.125 0.000 0.763 489 D CB 1.334 42.258 40.800 0.206 0.000 1.311 489 D HN -0.291 nan 8.370 nan 0.000 0.420 490 V N 2.360 122.293 119.914 0.033 0.000 2.398 490 V HA 0.569 4.688 4.120 -0.001 0.000 0.286 490 V C 0.368 176.468 176.094 0.010 0.000 1.026 490 V CA -0.595 61.684 62.300 -0.035 0.000 0.868 490 V CB 0.894 32.557 31.823 -0.267 0.000 0.982 490 V HN 0.486 nan 8.190 nan 0.000 0.443 491 I N 0.316 120.907 120.570 0.036 0.000 2.846 491 I HA 0.688 4.857 4.170 -0.001 0.000 0.307 491 I C -0.494 175.541 176.117 -0.138 0.000 1.053 491 I CA -0.848 60.436 61.300 -0.027 0.000 1.050 491 I CB 2.052 40.039 38.000 -0.022 0.000 1.239 491 I HN 0.454 nan 8.210 nan 0.000 0.439 492 D N 4.617 124.912 120.400 -0.174 0.000 2.343 492 D HA 0.248 4.888 4.640 -0.001 0.000 0.255 492 D C -1.822 174.211 176.300 -0.444 0.000 1.187 492 D CA -2.175 51.673 54.000 -0.254 0.000 0.875 492 D CB 1.665 42.360 40.800 -0.174 0.000 1.136 492 D HN 0.306 nan 8.370 nan 0.000 0.469 493 P HA -0.163 nan 4.420 nan 0.000 0.217 493 P C 0.909 177.814 177.300 -0.658 0.000 1.148 493 P CA 1.715 63.988 63.100 -1.377 0.000 0.834 493 P CB 0.127 30.723 31.700 -1.840 0.000 0.783 494 A N -0.400 122.169 122.820 -0.417 0.000 2.070 494 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 494 A C 1.594 179.080 177.584 -0.164 0.000 1.159 494 A CA 1.702 53.599 52.037 -0.234 0.000 0.656 494 A CB -0.971 17.924 19.000 -0.176 0.000 0.800 494 A HN 0.129 nan 8.150 nan 0.000 0.453 495 D N -1.097 119.197 120.400 -0.177 0.000 2.340 495 D HA 0.045 4.684 4.640 -0.001 0.000 0.217 495 D C 1.373 177.608 176.300 -0.110 0.000 1.081 495 D CA 0.636 54.558 54.000 -0.129 0.000 0.842 495 D CB -0.143 40.578 40.800 -0.132 0.000 0.934 495 D HN 0.310 nan 8.370 nan 0.000 0.511 496 T N 0.923 115.439 114.554 -0.062 0.000 2.624 496 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 496 T C 1.956 176.656 174.700 0.001 0.000 1.041 496 T CA 1.289 63.416 62.100 0.046 0.000 1.159 496 T CB 0.028 69.059 68.868 0.272 0.000 0.863 496 T HN 0.217 nan 8.240 nan 0.000 0.434 497 R N 0.762 121.263 120.500 0.003 0.000 2.083 497 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 497 R C 2.640 178.917 176.300 -0.038 0.000 1.137 497 R CA 1.775 57.869 56.100 -0.010 0.000 0.951 497 R CB -0.200 30.088 30.300 -0.020 0.000 0.851 497 R HN 0.308 nan 8.270 nan 0.000 0.434 498 R N 0.374 120.838 120.500 -0.060 0.000 2.083 498 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 498 R C 1.916 178.161 176.300 -0.092 0.000 1.137 498 R CA 1.962 58.022 56.100 -0.067 0.000 0.951 498 R CB -0.044 30.214 30.300 -0.070 0.000 0.851 498 R HN 0.009 nan 8.270 nan 0.000 0.434 499 K N 0.525 120.818 120.400 -0.178 0.000 2.057 499 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 499 K C 1.868 178.363 176.600 -0.175 0.000 1.049 499 K CA 1.521 57.603 56.287 -0.342 0.000 0.931 499 K CB -0.250 31.757 32.500 -0.821 0.000 0.714 499 K HN 0.261 nan 8.250 nan 0.000 0.440 500 I N 0.025 120.552 120.570 -0.073 0.000 2.252 500 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 500 I C 2.173 178.333 176.117 0.071 0.000 1.102 500 I CA 1.193 62.532 61.300 0.065 0.000 1.385 500 I CB -0.341 37.699 38.000 0.067 0.000 1.064 500 I HN 0.115 nan 8.210 nan 0.000 0.414 501 A N 0.825 123.661 122.820 0.026 0.000 1.902 501 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 501 A C 2.516 180.131 177.584 0.051 0.000 1.181 501 A CA 2.290 54.343 52.037 0.026 0.000 0.623 501 A CB -0.859 18.137 19.000 -0.006 0.000 0.818 501 A HN 0.526 nan 8.150 nan 0.000 0.443 502 S N 0.040 115.769 115.700 0.047 0.000 2.383 502 S HA 0.096 4.566 4.470 -0.001 0.000 0.227 502 S C 2.097 176.772 174.600 0.125 0.000 1.026 502 S CA 1.256 59.496 58.200 0.066 0.000 0.981 502 S CB -0.627 62.600 63.200 0.046 0.000 0.818 502 S HN 0.869 nan 8.310 nan 0.000 0.472 503 A N 2.230 125.164 122.820 0.190 0.000 1.877 503 A HA 0.147 4.466 4.320 -0.001 0.000 0.216 503 A C 2.337 180.112 177.584 0.319 0.000 1.186 503 A CA 1.429 53.657 52.037 0.318 0.000 0.620 503 A CB -0.940 18.286 19.000 0.376 0.000 0.822 503 A HN 0.535 nan 8.150 nan 0.000 0.443 504 L N -0.773 120.578 121.223 0.213 0.000 2.042 504 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 504 L C 2.691 179.663 176.870 0.171 0.000 1.076 504 L CA 1.790 56.741 54.840 0.186 0.000 0.749 504 L CB -0.467 41.663 42.059 0.119 0.000 0.893 504 L HN 0.502 nan 8.230 nan 0.000 0.432 505 E N 0.047 120.323 120.200 0.127 0.000 2.077 505 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 505 E C 2.145 178.786 176.600 0.068 0.000 0.989 505 E CA 1.457 57.918 56.400 0.101 0.000 0.800 505 E CB -0.168 29.576 29.700 0.074 0.000 0.746 505 E HN 0.154 nan 8.360 nan 0.000 0.452 506 M N -0.495 119.124 119.600 0.032 0.000 2.254 506 M HA -0.067 4.413 4.480 -0.001 0.000 0.265 506 M C 0.827 176.993 176.300 -0.222 0.000 1.066 506 M CA 1.322 56.552 55.300 -0.117 0.000 1.123 506 M CB -0.380 32.094 32.600 -0.209 0.000 1.388 506 M HN 0.195 nan 8.290 nan 0.000 0.425 507 Y N -0.576 119.764 120.300 0.066 0.000 2.461 507 Y HA 0.270 4.820 4.550 -0.001 0.000 0.277 507 Y C 2.003 177.944 175.900 0.068 0.000 1.182 507 Y CA 0.383 58.519 58.100 0.060 0.000 1.276 507 Y CB -0.807 37.689 38.460 0.059 0.000 1.087 507 Y HN 0.268 nan 8.280 nan 0.000 0.519 508 A N -0.290 122.626 122.820 0.159 0.000 2.125 508 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 508 A C 1.952 179.604 177.584 0.114 0.000 1.156 508 A CA 1.915 54.042 52.037 0.150 0.000 0.671 508 A CB -0.812 18.278 19.000 0.150 0.000 0.794 508 A HN 0.383 nan 8.150 nan 0.000 0.459 509 T N -2.906 111.698 114.554 0.083 0.000 3.176 509 T HA 0.257 4.606 4.350 -0.001 0.000 0.263 509 T C 0.404 175.148 174.700 0.074 0.000 1.021 509 T CA -0.262 61.874 62.100 0.061 0.000 0.905 509 T CB -0.309 68.575 68.868 0.027 0.000 1.057 509 T HN 0.385 nan 8.240 nan 0.000 0.558 510 K N 2.190 122.666 120.400 0.126 0.000 2.472 510 K HA 0.064 4.383 4.320 -0.001 0.000 0.280 510 K C -0.534 176.122 176.600 0.093 0.000 1.028 510 K CA -0.077 56.300 56.287 0.151 0.000 1.045 510 K CB 0.342 32.978 32.500 0.228 0.000 0.902 510 K HN 0.048 nan 8.250 nan 0.000 0.478 511 R N 4.180 124.724 120.500 0.073 0.000 2.467 511 R HA 0.152 4.492 4.340 -0.001 0.000 0.299 511 R C -1.127 175.197 176.300 0.041 0.000 1.120 511 R CA -0.488 55.641 56.100 0.047 0.000 0.940 511 R CB 1.520 31.841 30.300 0.035 0.000 1.161 511 R HN 0.737 nan 8.270 nan 0.000 0.506 512 Q N 1.529 121.349 119.800 0.033 0.000 2.340 512 Q HA 0.435 4.774 4.340 -0.001 0.000 0.268 512 Q C -0.669 175.335 176.000 0.008 0.000 1.031 512 Q CA -0.488 55.328 55.803 0.022 0.000 0.804 512 Q CB 1.840 30.591 28.738 0.021 0.000 1.286 512 Q HN 0.618 nan 8.270 nan 0.000 0.448 513 T N 0.856 115.412 114.554 0.004 0.000 2.952 513 T HA 0.706 5.055 4.350 -0.001 0.000 0.286 513 T C -0.273 174.421 174.700 -0.009 0.000 1.024 513 T CA -0.987 61.112 62.100 -0.003 0.000 1.029 513 T CB 1.517 70.384 68.868 -0.001 0.000 1.094 513 T HN 0.426 nan 8.240 nan 0.000 0.515 514 R N 0.704 121.197 120.500 -0.012 0.000 2.854 514 R HA 0.595 4.935 4.340 -0.001 0.000 0.271 514 R C -2.718 173.574 176.300 -0.013 0.000 0.994 514 R CA -2.050 54.041 56.100 -0.016 0.000 0.945 514 R CB 0.257 30.545 30.300 -0.019 0.000 1.194 514 R HN 0.581 nan 8.270 nan 0.000 0.476 515 P HA 0.125 nan 4.420 nan 0.000 0.267 515 P C -0.815 176.477 177.300 -0.012 0.000 1.200 515 P CA -0.149 62.943 63.100 -0.013 0.000 0.772 515 P CB 0.438 32.130 31.700 -0.014 0.000 0.855 516 A N 3.017 125.829 122.820 -0.013 0.000 2.488 516 A HA 0.464 4.783 4.320 -0.001 0.000 0.249 516 A C 0.294 177.865 177.584 -0.022 0.000 1.083 516 A CA 0.294 52.322 52.037 -0.015 0.000 0.768 516 A CB -0.374 18.617 19.000 -0.014 0.000 1.017 516 A HN 0.647 nan 8.150 nan 0.000 0.496 517 K N 1.457 121.840 120.400 -0.028 0.000 2.625 517 K HA 0.355 4.674 4.320 -0.001 0.000 0.284 517 K C -0.356 176.201 176.600 -0.073 0.000 0.984 517 K CA -0.921 55.334 56.287 -0.054 0.000 0.865 517 K CB 1.132 33.608 32.500 -0.040 0.000 1.468 517 K HN 0.300 nan 8.250 nan 0.000 0.407 518 K N 0.083 120.388 120.400 -0.159 0.000 2.057 518 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 518 K C -0.143 176.397 176.600 -0.100 0.000 1.050 518 K CA 2.016 58.200 56.287 -0.171 0.000 0.935 518 K CB -0.334 31.971 32.500 -0.326 0.000 0.715 518 K HN 0.845 nan 8.250 nan 0.000 0.439 519 H N -4.513 114.572 119.070 0.025 0.000 2.919 519 H HA 0.339 4.894 4.556 -0.001 0.000 0.270 519 H C -0.347 175.031 175.328 0.084 0.000 1.412 519 H CA -0.653 55.422 56.048 0.046 0.000 1.261 519 H CB 0.114 29.891 29.762 0.025 0.000 1.850 519 H HN 0.050 nan 8.280 nan 0.000 0.478 520 G N -0.494 108.514 108.800 0.347 0.000 2.535 520 G HA2 0.250 4.209 3.960 -0.001 0.000 0.282 520 G HA3 0.250 4.209 3.960 -0.001 0.000 0.282 520 G C -0.497 174.625 174.900 0.371 0.000 1.350 520 G CA -0.613 44.705 45.100 0.364 0.000 1.039 520 G HN 0.745 nan 8.290 nan 0.000 0.509 521 N N -0.370 118.484 118.700 0.257 0.000 3.105 521 N HA 0.160 4.899 4.740 -0.001 0.000 0.256 521 N C -0.914 174.490 175.510 -0.176 0.000 1.174 521 N CA -0.756 52.348 53.050 0.090 0.000 1.030 521 N CB -0.234 38.298 38.487 0.074 0.000 1.305 521 N HN 0.259 nan 8.380 nan 0.000 0.509 522 F N 3.131 122.766 119.950 -0.525 0.000 2.578 522 F HA 0.279 4.806 4.527 -0.000 0.000 0.376 522 F C -1.615 173.891 175.800 -0.490 0.000 1.085 522 F CA -1.139 56.303 58.000 -0.930 0.000 1.260 522 F CB 0.491 39.105 39.000 -0.643 0.000 1.095 522 F HN 0.367 nan 8.300 nan 0.000 0.573 523 P HA 0.054 nan 4.420 nan 0.000 0.266 523 P C -0.693 176.374 177.300 -0.387 0.000 1.195 523 P CA -0.214 62.548 63.100 -0.564 0.000 0.768 523 P CB 0.466 31.828 31.700 -0.565 0.000 0.838 524 C N 0.000 119.159 119.300 -0.235 0.000 2.653 524 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 524 C CA 0.000 58.922 59.018 -0.161 0.000 1.963 524 C CB 0.000 27.682 27.740 -0.096 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568