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 1diq_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVLPKGVTQG EFNKAVQKFR ALLGDDNVLV ESDQLVPYNK IMMPVENAAH DATA SEQUENCE APSAAVTATT VEQVQGVVKI CNEHKIPIWT ISTGRNFGYG SAAPVQRGQV DATA SEQUENCE ILDLKKMNKI IKIDPEMCYA LVEPGVTFGQ MYDYIQENNL PVMLSFSAPS DATA SEQUENCE AIAGPVGNTM DRGVGYTPYG EHFMMQCGME VVLANGDVYR TGMGGVPGSN DATA SEQUENCE TWQIFKWGYG PTLDGMFTQA NYGICTKMGF WLMPKPPVFK PFEVIFEDEA DATA SEQUENCE DIVEIVDALR PLRMSNTIPN SVVIASTLWE AGSAHLTRAQ YTTEPGHTPD DATA SEQUENCE SVIKQMQKDT GMGAWNLYAA LYGTQEQVDV NWKIVTDVFK KLGKGRIVTQ DATA SEQUENCE EEAGDTQPFK YRAQLMSGVP NLQEFGLYNW RGGGGSMWFA PVSEARGSEC DATA SEQUENCE KKQAAMAKRV LHKYGLDYVA EFIVAPRDMH HVIDVLYDRT NPEETKRADA DATA SEQUENCE CFNELLDEFE KEGYAVYRVN TRFQDRVAQS YGPVKRKLEH AIKRAVDPNN DATA SEQUENCE ILAPGRSGID LNNDF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.541 177.584 -0.072 0.000 1.274 7 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 7 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 8 V N 3.961 123.821 119.914 -0.089 0.000 2.408 8 V HA 0.573 4.693 4.120 -0.000 0.000 0.267 8 V C -0.927 175.016 176.094 -0.253 0.000 1.047 8 V CA -0.314 61.907 62.300 -0.131 0.000 0.937 8 V CB 0.714 32.482 31.823 -0.092 0.000 0.999 8 V HN 0.388 nan 8.190 nan 0.000 0.472 9 L N 7.558 128.617 121.223 -0.273 0.000 2.319 9 L HA 0.703 5.042 4.340 -0.000 0.000 0.267 9 L C -2.327 174.371 176.870 -0.287 0.000 1.011 9 L CA -2.133 52.453 54.840 -0.423 0.000 0.818 9 L CB 1.734 43.613 42.059 -0.301 0.000 1.316 9 L HN 0.450 nan 8.230 nan 0.000 0.432 10 P HA 0.106 nan 4.420 nan 0.000 0.271 10 P C -0.567 176.694 177.300 -0.064 0.000 1.218 10 P CA -0.427 62.608 63.100 -0.107 0.000 0.780 10 P CB 0.540 32.234 31.700 -0.010 0.000 0.901 11 K N 2.096 122.473 120.400 -0.039 0.000 2.430 11 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 11 K C 1.094 177.693 176.600 -0.002 0.000 1.063 11 K CA 1.039 57.310 56.287 -0.026 0.000 1.071 11 K CB -0.933 31.554 32.500 -0.021 0.000 0.899 11 K HN 0.775 nan 8.250 nan 0.000 0.473 12 G N 2.276 111.073 108.800 -0.006 0.000 2.225 12 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 12 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 12 G C -0.109 174.804 174.900 0.022 0.000 0.988 12 G CA 0.125 45.231 45.100 0.010 0.000 0.625 12 G HN 0.520 nan 8.290 nan 0.000 0.527 13 V N 2.603 122.530 119.914 0.022 0.000 2.439 13 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 13 V C 1.054 177.163 176.094 0.026 0.000 1.039 13 V CA 0.066 62.395 62.300 0.048 0.000 0.913 13 V CB 1.411 33.290 31.823 0.093 0.000 0.983 13 V HN 0.677 nan 8.190 nan 0.000 0.460 14 T N 1.531 116.112 114.554 0.045 0.000 2.882 14 T HA 0.210 4.559 4.350 -0.000 0.000 0.287 14 T C 0.856 175.595 174.700 0.065 0.000 1.014 14 T CA -0.306 61.815 62.100 0.035 0.000 1.049 14 T CB 1.282 70.169 68.868 0.032 0.000 1.001 14 T HN 0.534 nan 8.240 nan 0.000 0.525 15 Q N 1.674 121.503 119.800 0.049 0.000 2.197 15 Q HA -0.019 4.320 4.340 -0.000 0.000 0.207 15 Q C 2.139 178.203 176.000 0.107 0.000 0.984 15 Q CA 2.375 58.231 55.803 0.089 0.000 0.869 15 Q CB -1.079 27.689 28.738 0.050 0.000 0.906 15 Q HN 0.981 nan 8.270 nan 0.000 0.426 16 G N -0.185 108.649 108.800 0.056 0.000 2.394 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 16 G C 1.284 176.174 174.900 -0.016 0.000 1.176 16 G CA 0.524 45.635 45.100 0.019 0.000 0.786 16 G HN 0.295 nan 8.290 nan 0.000 0.533 17 E N 0.062 120.267 120.200 0.008 0.000 2.150 17 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 17 E C 2.037 178.579 176.600 -0.096 0.000 0.985 17 E CA 0.379 56.752 56.400 -0.044 0.000 0.814 17 E CB -0.299 29.439 29.700 0.063 0.000 0.752 17 E HN 0.447 nan 8.360 nan 0.000 0.466 18 F N 2.377 122.264 119.950 -0.105 0.000 2.186 18 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 18 F C 1.825 177.551 175.800 -0.123 0.000 1.090 18 F CA 1.052 59.003 58.000 -0.083 0.000 1.307 18 F CB -0.078 38.911 39.000 -0.018 0.000 1.019 18 F HN -0.053 nan 8.300 nan 0.000 0.489 19 N N 0.671 119.290 118.700 -0.134 0.000 2.244 19 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 19 N C 1.727 177.062 175.510 -0.292 0.000 1.016 19 N CA 1.132 54.061 53.050 -0.202 0.000 0.866 19 N CB -0.225 38.224 38.487 -0.064 0.000 0.980 19 N HN 0.397 nan 8.380 nan 0.000 0.430 20 K N 0.722 120.912 120.400 -0.350 0.000 2.103 20 K HA 0.063 4.382 4.320 -0.000 0.000 0.204 20 K C 2.051 178.314 176.600 -0.561 0.000 1.052 20 K CA 0.939 56.971 56.287 -0.424 0.000 0.945 20 K CB 0.004 32.199 32.500 -0.509 0.000 0.722 20 K HN 0.079 nan 8.250 nan 0.000 0.443 21 A N 1.077 123.462 122.820 -0.726 0.000 1.873 21 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 21 A C 2.337 179.369 177.584 -0.921 0.000 1.186 21 A CA 1.293 52.863 52.037 -0.779 0.000 0.616 21 A CB -0.607 18.013 19.000 -0.633 0.000 0.823 21 A HN 0.059 nan 8.150 nan 0.000 0.442 22 V N -0.100 119.419 119.914 -0.657 0.000 2.515 22 V HA -0.235 3.884 4.120 -0.000 0.000 0.250 22 V C 2.679 178.660 176.094 -0.189 0.000 1.058 22 V CA 2.193 64.295 62.300 -0.330 0.000 1.064 22 V CB -0.705 30.898 31.823 -0.368 0.000 0.675 22 V HN 0.649 nan 8.190 nan 0.000 0.461 23 Q N 0.686 120.343 119.800 -0.238 0.000 2.079 23 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 23 Q C 2.156 178.088 176.000 -0.113 0.000 0.974 23 Q CA 1.731 57.450 55.803 -0.140 0.000 0.840 23 Q CB -0.248 28.408 28.738 -0.138 0.000 0.898 23 Q HN 0.569 nan 8.270 nan 0.000 0.430 24 K N -1.053 119.232 120.400 -0.192 0.000 2.155 24 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 24 K C 1.779 178.352 176.600 -0.045 0.000 1.052 24 K CA 0.820 57.026 56.287 -0.134 0.000 0.948 24 K CB -0.099 32.299 32.500 -0.169 0.000 0.728 24 K HN 0.137 nan 8.250 nan 0.000 0.448 25 F N 1.587 121.511 119.950 -0.044 0.000 2.102 25 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 25 F C 2.227 178.010 175.800 -0.030 0.000 1.105 25 F CA 1.171 59.149 58.000 -0.037 0.000 1.239 25 F CB -0.591 38.372 39.000 -0.061 0.000 0.991 25 F HN -0.067 nan 8.300 nan 0.000 0.474 26 R N -0.052 120.540 120.500 0.154 0.000 2.073 26 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 26 R C 2.389 178.722 176.300 0.055 0.000 1.134 26 R CA 1.380 57.528 56.100 0.080 0.000 0.952 26 R CB -0.871 29.452 30.300 0.039 0.000 0.850 26 R HN 0.254 nan 8.270 nan 0.000 0.433 27 A N 1.186 124.030 122.820 0.039 0.000 1.972 27 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 27 A C 2.059 179.666 177.584 0.038 0.000 1.169 27 A CA 0.939 52.992 52.037 0.027 0.000 0.635 27 A CB -0.359 18.647 19.000 0.010 0.000 0.810 27 A HN 0.255 nan 8.150 nan 0.000 0.446 28 L N -1.123 120.137 121.223 0.061 0.000 2.102 28 L HA 0.105 4.445 4.340 -0.000 0.000 0.202 28 L C 2.036 178.942 176.870 0.060 0.000 1.076 28 L CA 1.441 56.321 54.840 0.067 0.000 0.761 28 L CB -0.291 41.828 42.059 0.100 0.000 0.921 28 L HN 0.420 nan 8.230 nan 0.000 0.444 29 L N -0.707 120.557 121.223 0.070 0.000 2.408 29 L HA 0.347 4.687 4.340 -0.000 0.000 0.215 29 L C 0.878 177.769 176.870 0.035 0.000 1.081 29 L CA 0.515 55.382 54.840 0.046 0.000 0.840 29 L CB 0.103 42.185 42.059 0.037 0.000 1.002 29 L HN 0.417 nan 8.230 nan 0.000 0.468 30 G N -0.384 108.439 108.800 0.039 0.000 2.497 30 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.686 30 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.686 30 G C -0.463 174.456 174.900 0.033 0.000 1.288 30 G CA -0.317 44.801 45.100 0.030 0.000 0.899 30 G HN -0.056 nan 8.290 nan 0.000 0.608 31 D N -0.102 120.314 120.400 0.028 0.000 2.194 31 D HA -0.057 4.582 4.640 -0.000 0.000 0.204 31 D C 1.997 178.314 176.300 0.029 0.000 0.964 31 D CA 1.410 55.427 54.000 0.029 0.000 0.846 31 D CB 0.064 40.878 40.800 0.024 0.000 0.962 31 D HN 0.629 nan 8.370 nan 0.000 0.490 32 D N -0.065 120.351 120.400 0.027 0.000 2.363 32 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 32 D C 1.012 177.329 176.300 0.029 0.000 0.994 32 D CA 0.283 54.300 54.000 0.028 0.000 0.890 32 D CB -0.185 40.630 40.800 0.025 0.000 0.906 32 D HN 0.024 nan 8.370 nan 0.000 0.530 33 N N 0.202 118.917 118.700 0.024 0.000 2.280 33 N HA 0.067 4.807 4.740 -0.000 0.000 0.192 33 N C -0.426 175.082 175.510 -0.003 0.000 1.109 33 N CA 0.077 53.135 53.050 0.013 0.000 0.855 33 N CB 1.726 40.217 38.487 0.007 0.000 0.974 33 N HN 0.058 nan 8.380 nan 0.000 0.482 34 V N 2.081 122.002 119.914 0.012 0.000 2.378 34 V HA 0.364 4.484 4.120 -0.000 0.000 0.288 34 V C -0.721 175.391 176.094 0.029 0.000 1.016 34 V CA -0.733 61.570 62.300 0.005 0.000 0.840 34 V CB 1.910 33.760 31.823 0.045 0.000 0.994 34 V HN -0.093 nan 8.190 nan 0.000 0.431 35 L N 6.026 127.266 121.223 0.027 0.000 2.294 35 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 35 L C 0.642 177.558 176.870 0.077 0.000 1.015 35 L CA 0.198 55.075 54.840 0.062 0.000 0.831 35 L CB 1.639 43.754 42.059 0.093 0.000 1.217 35 L HN 0.606 nan 8.230 nan 0.000 0.420 36 V N -1.259 118.710 119.914 0.091 0.000 3.548 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 36 V C 0.627 176.787 176.094 0.110 0.000 1.446 36 V CA -0.264 62.111 62.300 0.125 0.000 1.023 36 V CB -0.208 31.698 31.823 0.139 0.000 0.820 36 V HN 0.615 nan 8.190 nan 0.000 0.438 37 E N 2.137 122.390 120.200 0.088 0.000 2.289 37 E HA 0.252 4.601 4.350 -0.000 0.000 0.278 37 E C 1.213 177.859 176.600 0.077 0.000 1.032 37 E CA 0.519 56.963 56.400 0.074 0.000 0.854 37 E CB 1.584 31.321 29.700 0.061 0.000 1.046 37 E HN 0.533 nan 8.360 nan 0.000 0.409 38 S N 2.800 118.539 115.700 0.065 0.000 2.440 38 S HA -0.211 4.258 4.470 -0.000 0.000 0.238 38 S C 1.282 175.919 174.600 0.063 0.000 1.010 38 S CA 1.607 59.844 58.200 0.062 0.000 0.972 38 S CB -0.086 63.140 63.200 0.044 0.000 0.774 38 S HN 0.722 nan 8.310 nan 0.000 0.501 39 D N 0.668 121.102 120.400 0.055 0.000 2.323 39 D HA -0.107 4.532 4.640 -0.000 0.000 0.209 39 D C 1.707 178.042 176.300 0.059 0.000 0.973 39 D CA 0.518 54.547 54.000 0.047 0.000 0.874 39 D CB -0.304 40.517 40.800 0.034 0.000 0.930 39 D HN 0.597 nan 8.370 nan 0.000 0.521 40 Q N -0.577 119.273 119.800 0.083 0.000 2.339 40 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 40 Q C 1.668 177.786 176.000 0.195 0.000 0.925 40 Q CA 0.038 55.908 55.803 0.112 0.000 0.898 40 Q CB 0.405 29.212 28.738 0.116 0.000 1.013 40 Q HN 0.132 nan 8.270 nan 0.000 0.504 41 L N -0.120 121.220 121.223 0.195 0.000 2.341 41 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 41 L C 2.026 179.048 176.870 0.253 0.000 1.115 41 L CA 0.864 55.871 54.840 0.279 0.000 0.820 41 L CB -0.454 41.700 42.059 0.159 0.000 0.944 41 L HN 0.034 nan 8.230 nan 0.000 0.452 42 V N 1.714 121.710 119.914 0.136 0.000 2.324 42 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 42 V C -0.225 175.904 176.094 0.059 0.000 1.060 42 V CA 2.190 64.540 62.300 0.084 0.000 1.042 42 V CB -1.278 30.573 31.823 0.046 0.000 0.650 42 V HN 0.373 nan 8.190 nan 0.000 0.450 43 P HA -0.116 nan 4.420 nan 0.000 0.233 43 P C 0.943 178.184 177.300 -0.098 0.000 1.167 43 P CA 1.291 64.334 63.100 -0.096 0.000 0.770 43 P CB -0.074 31.505 31.700 -0.202 0.000 0.837 44 Y N -0.061 120.278 120.300 0.064 0.000 2.475 44 Y HA 0.087 4.637 4.550 -0.000 0.000 0.289 44 Y C 2.338 178.278 175.900 0.067 0.000 1.121 44 Y CA 0.775 58.922 58.100 0.077 0.000 1.257 44 Y CB -1.021 37.485 38.460 0.077 0.000 1.026 44 Y HN -0.018 nan 8.280 nan 0.000 0.555 45 N N 0.228 119.048 118.700 0.200 0.000 2.457 45 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 45 N C 0.429 175.990 175.510 0.086 0.000 1.050 45 N CA 0.010 53.134 53.050 0.125 0.000 0.906 45 N CB 0.124 38.668 38.487 0.095 0.000 0.968 45 N HN 0.016 nan 8.380 nan 0.000 0.445 46 K N 2.029 122.476 120.400 0.079 0.000 2.395 46 K HA 0.042 4.361 4.320 -0.000 0.000 0.283 46 K C -0.519 176.119 176.600 0.063 0.000 1.068 46 K CA 0.210 56.529 56.287 0.053 0.000 1.039 46 K CB 0.042 32.564 32.500 0.036 0.000 0.924 46 K HN 0.247 nan 8.250 nan 0.000 0.468 47 I N 1.269 121.852 120.570 0.021 0.000 2.740 47 I HA 0.323 4.492 4.170 -0.000 0.000 0.303 47 I C 0.125 176.212 176.117 -0.051 0.000 1.044 47 I CA -1.049 60.249 61.300 -0.003 0.000 1.064 47 I CB 2.127 40.104 38.000 -0.039 0.000 1.249 47 I HN 0.501 nan 8.210 nan 0.000 0.433 48 M N 3.411 122.961 119.600 -0.083 0.000 2.405 48 M HA 0.398 4.877 4.480 -0.000 0.000 0.292 48 M C -0.266 175.976 176.300 -0.096 0.000 1.111 48 M CA 0.040 55.234 55.300 -0.176 0.000 0.979 48 M CB 0.356 32.769 32.600 -0.312 0.000 1.426 48 M HN 0.567 nan 8.290 nan 0.000 0.509 49 M N 2.631 122.207 119.600 -0.039 0.000 2.288 49 M HA 0.253 4.733 4.480 -0.000 0.000 0.334 49 M C -1.774 174.585 176.300 0.097 0.000 1.150 49 M CA -1.502 53.801 55.300 0.005 0.000 1.118 49 M CB 0.527 33.088 32.600 -0.065 0.000 1.501 49 M HN -0.214 nan 8.290 nan 0.000 0.462 50 P HA 0.155 nan 4.420 nan 0.000 0.225 50 P C -0.916 176.400 177.300 0.027 0.000 1.768 50 P CA 0.270 63.393 63.100 0.038 0.000 0.943 50 P CB -0.084 31.510 31.700 -0.177 0.000 1.936 51 V N 0.812 120.756 119.914 0.049 0.000 3.178 51 V HA 0.296 4.415 4.120 -0.000 0.000 0.302 51 V C -1.177 174.947 176.094 0.050 0.000 1.262 51 V CA -0.991 61.335 62.300 0.043 0.000 1.030 51 V CB 2.822 34.681 31.823 0.061 0.000 1.074 51 V HN 0.031 nan 8.190 nan 0.000 0.438 52 E N 2.757 122.976 120.200 0.032 0.000 2.373 52 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 52 E C 0.521 177.145 176.600 0.040 0.000 1.073 52 E CA -0.290 56.125 56.400 0.025 0.000 0.894 52 E CB 0.267 29.970 29.700 0.005 0.000 1.008 52 E HN 0.598 nan 8.360 nan 0.000 0.420 53 N N 1.429 120.149 118.700 0.034 0.000 2.137 53 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 53 N C 1.480 177.007 175.510 0.028 0.000 1.017 53 N CA 1.596 54.672 53.050 0.043 0.000 0.859 53 N CB -0.517 37.988 38.487 0.030 0.000 1.002 53 N HN 0.631 nan 8.380 nan 0.000 0.428 54 A N 0.608 123.425 122.820 -0.004 0.000 1.978 54 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 54 A C 2.237 179.771 177.584 -0.083 0.000 1.170 54 A CA 1.845 53.861 52.037 -0.035 0.000 0.636 54 A CB -0.818 18.159 19.000 -0.037 0.000 0.810 54 A HN 0.333 nan 8.150 nan 0.000 0.448 55 A N -2.185 120.569 122.820 -0.111 0.000 2.119 55 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 55 A C 1.402 178.646 177.584 -0.567 0.000 1.153 55 A CA 1.148 53.017 52.037 -0.282 0.000 0.692 55 A CB -0.390 18.456 19.000 -0.257 0.000 0.799 55 A HN 0.646 nan 8.150 nan 0.000 0.458 56 H N -1.440 117.580 119.070 -0.085 0.000 2.665 56 H HA 0.418 4.974 4.556 -0.000 0.000 0.248 56 H C 0.084 175.357 175.328 -0.092 0.000 1.175 56 H CA 0.110 56.089 56.048 -0.116 0.000 0.952 56 H CB -0.058 29.631 29.762 -0.122 0.000 1.883 56 H HN 0.424 nan 8.280 nan 0.000 0.623 57 A N 3.194 126.002 122.820 -0.021 0.000 2.366 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.272 57 A C -2.168 175.398 177.584 -0.030 0.000 1.135 57 A CA -1.180 50.852 52.037 -0.007 0.000 0.804 57 A CB 0.562 19.554 19.000 -0.013 0.000 1.064 57 A HN 0.033 nan 8.150 nan 0.000 0.499 58 P HA 0.175 nan 4.420 nan 0.000 0.276 58 P C 0.556 177.844 177.300 -0.020 0.000 1.252 58 P CA -0.197 62.889 63.100 -0.023 0.000 0.802 58 P CB 1.469 33.148 31.700 -0.034 0.000 1.035 59 S N 0.278 115.968 115.700 -0.017 0.000 2.470 59 S HA 0.435 4.905 4.470 -0.000 0.000 0.222 59 S C 0.768 175.462 174.600 0.155 0.000 1.024 59 S CA 0.398 58.574 58.200 -0.039 0.000 0.931 59 S CB -0.200 62.849 63.200 -0.252 0.000 0.791 59 S HN 0.798 nan 8.310 nan 0.000 0.513 60 A N 0.054 122.971 122.820 0.162 0.000 2.564 60 A HA 0.854 5.173 4.320 -0.000 0.000 0.291 60 A C -1.645 175.921 177.584 -0.030 0.000 1.102 60 A CA -0.453 51.675 52.037 0.151 0.000 0.660 60 A CB 0.651 19.836 19.000 0.308 0.000 1.283 60 A HN 1.265 nan 8.150 nan 0.000 0.430 61 A N -0.060 122.701 122.820 -0.098 0.000 2.429 61 A HA 0.695 5.014 4.320 -0.000 0.000 0.289 61 A C -0.709 176.765 177.584 -0.183 0.000 1.043 61 A CA 0.070 51.964 52.037 -0.239 0.000 0.722 61 A CB 0.976 19.703 19.000 -0.456 0.000 1.243 61 A HN 2.240 nan 8.150 nan 0.000 0.415 62 V N 0.322 120.091 119.914 -0.240 0.000 2.555 62 V HA 0.916 5.036 4.120 -0.000 0.000 0.302 62 V C -0.041 175.968 176.094 -0.142 0.000 1.038 62 V CA -0.181 61.976 62.300 -0.239 0.000 0.887 62 V CB 1.328 32.862 31.823 -0.482 0.000 0.991 62 V HN 1.154 nan 8.190 nan 0.000 0.434 63 T N 1.659 116.167 114.554 -0.077 0.000 2.821 63 T HA 0.829 5.178 4.350 -0.000 0.000 0.307 63 T C 0.000 174.681 174.700 -0.032 0.000 1.034 63 T CA 0.077 62.158 62.100 -0.031 0.000 0.953 63 T CB 0.868 69.746 68.868 0.016 0.000 0.968 63 T HN 1.544 nan 8.240 nan 0.000 0.462 64 A N 2.956 125.753 122.820 -0.038 0.000 2.293 64 A HA 0.721 5.041 4.320 -0.000 0.000 0.302 64 A C 1.237 178.813 177.584 -0.012 0.000 1.119 64 A CA -0.529 51.493 52.037 -0.025 0.000 0.823 64 A CB 0.721 19.703 19.000 -0.031 0.000 1.097 64 A HN 0.987 nan 8.150 nan 0.000 0.491 65 T N -2.308 112.243 114.554 -0.004 0.000 2.958 65 T HA 0.272 4.622 4.350 -0.000 0.000 0.256 65 T C 0.609 175.309 174.700 0.001 0.000 0.983 65 T CA 0.761 62.861 62.100 -0.001 0.000 0.924 65 T CB -0.382 68.489 68.868 0.004 0.000 1.136 65 T HN 1.132 nan 8.240 nan 0.000 0.506 66 T N -1.035 113.520 114.554 0.002 0.000 2.901 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 66 T C 1.087 175.790 174.700 0.005 0.000 1.084 66 T CA -0.546 61.557 62.100 0.005 0.000 1.008 66 T CB 1.834 70.708 68.868 0.009 0.000 1.170 66 T HN -0.201 nan 8.240 nan 0.000 0.509 67 V N 1.205 121.124 119.914 0.007 0.000 2.490 67 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 67 V C 2.559 178.659 176.094 0.010 0.000 1.061 67 V CA 1.970 64.274 62.300 0.007 0.000 1.064 67 V CB -1.055 30.774 31.823 0.010 0.000 0.670 67 V HN 0.895 nan 8.190 nan 0.000 0.461 68 E N -0.034 120.173 120.200 0.012 0.000 2.153 68 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 68 E C 2.287 178.900 176.600 0.021 0.000 0.988 68 E CA 1.102 57.511 56.400 0.016 0.000 0.811 68 E CB -0.255 29.454 29.700 0.014 0.000 0.746 68 E HN 0.659 nan 8.360 nan 0.000 0.466 69 Q N -0.262 119.550 119.800 0.019 0.000 2.123 69 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 69 Q C 2.176 178.191 176.000 0.024 0.000 0.966 69 Q CA 1.074 56.891 55.803 0.024 0.000 0.845 69 Q CB 0.136 28.883 28.738 0.015 0.000 0.907 69 Q HN 0.175 nan 8.270 nan 0.000 0.439 70 V N 1.198 121.119 119.914 0.013 0.000 2.358 70 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 70 V C 2.093 178.203 176.094 0.026 0.000 1.047 70 V CA 1.755 64.060 62.300 0.008 0.000 1.035 70 V CB -0.518 31.302 31.823 -0.005 0.000 0.658 70 V HN 0.368 nan 8.190 nan 0.000 0.452 71 Q N 0.016 119.833 119.800 0.027 0.000 2.170 71 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 71 Q C 2.360 178.387 176.000 0.046 0.000 0.976 71 Q CA 1.609 57.432 55.803 0.033 0.000 0.858 71 Q CB -0.456 28.298 28.738 0.025 0.000 0.907 71 Q HN 0.737 nan 8.270 nan 0.000 0.433 72 G N 0.124 108.956 108.800 0.053 0.000 2.404 72 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 72 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 72 G C 1.488 176.461 174.900 0.121 0.000 1.189 72 G CA 0.624 45.767 45.100 0.073 0.000 0.789 72 G HN 0.202 nan 8.290 nan 0.000 0.533 73 V N 0.600 120.598 119.914 0.140 0.000 2.392 73 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 73 V C 3.015 179.243 176.094 0.223 0.000 1.059 73 V CA 1.502 63.941 62.300 0.230 0.000 1.051 73 V CB -0.242 31.622 31.823 0.069 0.000 0.658 73 V HN 0.239 nan 8.190 nan 0.000 0.455 74 V N -0.437 119.551 119.914 0.123 0.000 2.548 74 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 74 V C 2.361 178.504 176.094 0.082 0.000 1.055 74 V CA 1.996 64.355 62.300 0.099 0.000 1.065 74 V CB -0.556 31.305 31.823 0.064 0.000 0.681 74 V HN 0.540 nan 8.190 nan 0.000 0.462 75 K N 0.204 120.644 120.400 0.067 0.000 2.057 75 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 75 K C 2.077 178.681 176.600 0.006 0.000 1.050 75 K CA 1.500 57.805 56.287 0.030 0.000 0.935 75 K CB -0.161 32.353 32.500 0.023 0.000 0.715 75 K HN 0.413 nan 8.250 nan 0.000 0.439 76 I N 0.678 121.272 120.570 0.041 0.000 2.252 76 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 76 I C 2.386 178.505 176.117 0.003 0.000 1.102 76 I CA 0.770 62.063 61.300 -0.011 0.000 1.385 76 I CB -0.253 37.722 38.000 -0.040 0.000 1.064 76 I HN 0.273 nan 8.210 nan 0.000 0.414 77 C N 0.506 119.877 119.300 0.118 0.000 2.435 77 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 77 C C 2.607 177.639 174.990 0.070 0.000 1.321 77 C CA 0.711 59.818 59.018 0.149 0.000 1.752 77 C CB -1.368 26.496 27.740 0.206 0.000 1.959 77 C HN 0.533 nan 8.230 nan 0.000 0.500 78 N N 0.647 119.361 118.700 0.023 0.000 2.270 78 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 78 N C 1.734 177.200 175.510 -0.072 0.000 1.016 78 N CA 0.981 54.028 53.050 -0.004 0.000 0.870 78 N CB -0.246 38.240 38.487 -0.002 0.000 0.979 78 N HN 0.622 nan 8.380 nan 0.000 0.431 79 E N -0.384 119.708 120.200 -0.180 0.000 2.047 79 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 79 E C 0.576 176.905 176.600 -0.453 0.000 0.987 79 E CA 0.886 57.056 56.400 -0.382 0.000 0.799 79 E CB -0.021 29.296 29.700 -0.638 0.000 0.752 79 E HN 0.494 nan 8.360 nan 0.000 0.449 80 H N 0.156 119.218 119.070 -0.013 0.000 2.505 80 H HA 0.174 4.729 4.556 -0.000 0.000 0.289 80 H C -0.141 175.210 175.328 0.039 0.000 1.052 80 H CA 0.110 56.157 56.048 -0.001 0.000 1.156 80 H CB 0.517 30.255 29.762 -0.040 0.000 1.507 80 H HN -0.030 nan 8.280 nan 0.000 0.548 81 K N 0.785 121.238 120.400 0.088 0.000 3.156 81 K HA -0.149 4.170 4.320 -0.000 0.000 0.266 81 K C -0.159 176.521 176.600 0.133 0.000 0.966 81 K CA 0.325 56.668 56.287 0.093 0.000 0.719 81 K CB -1.944 30.601 32.500 0.076 0.000 1.333 81 K HN 0.358 nan 8.250 nan 0.000 0.468 82 I N 2.237 122.908 120.570 0.168 0.000 2.352 82 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 82 I C -1.573 174.660 176.117 0.193 0.000 1.036 82 I CA -2.431 59.000 61.300 0.219 0.000 1.336 82 I CB 0.666 38.851 38.000 0.308 0.000 1.407 82 I HN -0.083 nan 8.210 nan 0.000 0.497 83 P HA 0.334 nan 4.420 nan 0.000 0.287 83 P C -0.592 176.812 177.300 0.172 0.000 1.294 83 P CA -0.258 62.933 63.100 0.153 0.000 0.776 83 P CB 0.835 32.610 31.700 0.125 0.000 0.889 84 I N 0.717 121.384 120.570 0.161 0.000 2.392 84 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 84 I C -0.361 175.873 176.117 0.196 0.000 0.985 84 I CA -0.979 60.411 61.300 0.150 0.000 1.221 84 I CB 2.095 40.148 38.000 0.088 0.000 1.366 84 I HN 0.386 nan 8.210 nan 0.000 0.467 85 W N 6.640 127.936 121.300 -0.006 0.000 2.296 85 W HA 0.421 5.081 4.660 -0.000 0.000 0.316 85 W C -1.171 175.332 176.519 -0.027 0.000 1.022 85 W CA -0.503 56.835 57.345 -0.011 0.000 1.324 85 W CB 1.880 31.337 29.460 -0.004 0.000 1.227 85 W HN 0.559 nan 8.180 nan 0.000 0.409 86 T N 7.274 121.535 114.554 -0.488 0.000 2.817 86 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 86 T C 0.164 174.536 174.700 -0.547 0.000 0.964 86 T CA -0.094 61.760 62.100 -0.409 0.000 1.085 86 T CB 0.991 69.686 68.868 -0.289 0.000 0.921 86 T HN 0.437 nan 8.240 nan 0.000 0.502 87 I N -0.792 119.619 120.570 -0.265 0.000 2.785 87 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 87 I C 0.282 176.344 176.117 -0.092 0.000 1.069 87 I CA -0.793 60.414 61.300 -0.154 0.000 1.045 87 I CB 2.324 40.345 38.000 0.035 0.000 1.236 87 I HN 0.403 nan 8.210 nan 0.000 0.429 88 S N 1.685 117.335 115.700 -0.084 0.000 2.583 88 S HA 0.041 4.511 4.470 -0.000 0.000 0.203 88 S C 1.425 175.998 174.600 -0.046 0.000 0.952 88 S CA 1.010 59.164 58.200 -0.076 0.000 0.887 88 S CB -0.024 63.112 63.200 -0.107 0.000 0.857 88 S HN 0.897 nan 8.310 nan 0.000 0.611 89 T N -0.980 113.541 114.554 -0.055 0.000 3.022 89 T HA 0.384 4.733 4.350 -0.000 0.000 0.250 89 T C 1.396 176.089 174.700 -0.012 0.000 1.060 89 T CA 0.602 62.680 62.100 -0.037 0.000 1.013 89 T CB 0.081 68.909 68.868 -0.067 0.000 0.982 89 T HN 0.644 nan 8.240 nan 0.000 0.508 90 G N 2.873 111.668 108.800 -0.008 0.000 2.321 90 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.287 90 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.287 90 G C 0.583 175.438 174.900 -0.075 0.000 1.018 90 G CA 0.002 45.116 45.100 0.023 0.000 0.855 90 G HN 0.462 nan 8.290 nan 0.000 0.507 91 R N -0.078 120.296 120.500 -0.211 0.000 2.893 91 R HA 0.155 4.495 4.340 -0.000 0.000 0.317 91 R C 0.614 176.388 176.300 -0.877 0.000 1.239 91 R CA -0.672 55.036 56.100 -0.653 0.000 1.128 91 R CB -0.271 29.817 30.300 -0.352 0.000 1.377 91 R HN 0.243 nan 8.270 nan 0.000 0.583 92 N N 1.520 119.987 118.700 -0.387 0.000 3.115 92 N HA 0.000 4.740 4.740 -0.000 0.000 0.305 92 N C -0.836 174.726 175.510 0.087 0.000 1.305 92 N CA -0.063 52.949 53.050 -0.063 0.000 1.154 92 N CB -0.370 38.187 38.487 0.116 0.000 1.454 92 N HN -0.025 nan 8.380 nan 0.000 0.551 93 F N -0.039 120.109 119.950 0.330 0.000 2.578 93 F HA 0.226 4.752 4.527 -0.000 0.000 0.381 93 F C 1.943 177.937 175.800 0.323 0.000 1.069 93 F CA -0.100 58.066 58.000 0.277 0.000 1.231 93 F CB -0.121 39.087 39.000 0.347 0.000 1.086 93 F HN 0.278 nan 8.300 nan 0.000 0.564 94 G N 2.142 111.078 108.800 0.225 0.000 2.179 94 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 94 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 94 G C 0.242 175.102 174.900 -0.067 0.000 0.977 94 G CA 0.110 45.128 45.100 -0.136 0.000 0.641 94 G HN 0.627 nan 8.290 nan 0.000 0.533 95 Y N -0.266 120.203 120.300 0.281 0.000 2.675 95 Y HA 0.468 5.018 4.550 -0.000 0.000 0.248 95 Y C 1.849 177.811 175.900 0.103 0.000 1.161 95 Y CA -0.016 58.202 58.100 0.197 0.000 1.203 95 Y CB 1.069 39.645 38.460 0.192 0.000 1.262 95 Y HN 0.958 nan 8.280 nan 0.000 0.544 96 G N -1.511 107.391 108.800 0.170 0.000 2.229 96 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.189 96 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.189 96 G C 0.738 175.684 174.900 0.078 0.000 1.000 96 G CA 0.104 45.228 45.100 0.039 0.000 0.663 96 G HN 0.201 nan 8.290 nan 0.000 0.493 97 S N -0.949 114.849 115.700 0.163 0.000 4.114 97 S HA -0.271 4.199 4.470 -0.000 0.000 0.618 97 S C 1.979 176.691 174.600 0.187 0.000 1.937 97 S CA 2.742 61.045 58.200 0.172 0.000 4.228 97 S CB -1.414 61.937 63.200 0.251 0.000 0.216 97 S HN 2.217 nan 8.310 nan 0.000 0.528 98 A N 0.823 123.775 122.820 0.220 0.000 2.390 98 A HA 0.702 5.021 4.320 -0.000 0.000 0.232 98 A C 0.606 178.381 177.584 0.318 0.000 1.233 98 A CA 1.022 53.245 52.037 0.310 0.000 0.907 98 A CB -0.120 19.079 19.000 0.332 0.000 0.967 98 A HN 1.395 nan 8.150 nan 0.000 0.512 99 A N 1.704 124.611 122.820 0.145 0.000 2.340 99 A HA 0.601 4.921 4.320 -0.000 0.000 0.268 99 A C -2.394 174.940 177.584 -0.417 0.000 1.100 99 A CA -1.489 50.534 52.037 -0.025 0.000 0.803 99 A CB -0.029 18.968 19.000 -0.006 0.000 1.043 99 A HN 0.243 nan 8.150 nan 0.000 0.488 100 P HA 0.107 nan 4.420 nan 0.000 0.272 100 P C 1.167 178.020 177.300 -0.745 0.000 1.230 100 P CA -0.137 62.266 63.100 -1.161 0.000 0.788 100 P CB 0.538 31.941 31.700 -0.495 0.000 0.949 101 V N -0.172 119.182 119.914 -0.934 0.000 2.407 101 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 101 V C 1.136 177.162 176.094 -0.115 0.000 1.055 101 V CA 1.571 63.662 62.300 -0.349 0.000 1.049 101 V CB -1.539 30.172 31.823 -0.186 0.000 0.662 101 V HN 0.502 nan 8.190 nan 0.000 0.455 102 Q N -0.239 119.455 119.800 -0.175 0.000 2.377 102 Q HA 0.500 4.839 4.340 -0.000 0.000 0.271 102 Q C -0.150 175.744 176.000 -0.176 0.000 1.077 102 Q CA -0.910 54.794 55.803 -0.166 0.000 0.820 102 Q CB 2.420 31.106 28.738 -0.087 0.000 1.347 102 Q HN 0.491 nan 8.270 nan 0.000 0.444 103 R N 0.217 120.594 120.500 -0.204 0.000 2.623 103 R HA 0.198 4.538 4.340 -0.000 0.000 0.271 103 R C 0.584 176.817 176.300 -0.112 0.000 1.043 103 R CA 1.479 57.481 56.100 -0.163 0.000 1.083 103 R CB -0.097 30.102 30.300 -0.169 0.000 0.974 103 R HN 0.878 nan 8.270 nan 0.000 0.436 104 G N 1.840 110.581 108.800 -0.099 0.000 2.179 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 104 G C -0.094 174.774 174.900 -0.053 0.000 0.977 104 G CA 0.406 45.446 45.100 -0.099 0.000 0.641 104 G HN 0.666 nan 8.290 nan 0.000 0.533 105 Q N -0.371 119.417 119.800 -0.019 0.000 2.354 105 Q HA 0.519 4.859 4.340 -0.000 0.000 0.244 105 Q C 0.381 176.429 176.000 0.079 0.000 0.969 105 Q CA -0.413 55.422 55.803 0.053 0.000 0.885 105 Q CB 1.826 30.612 28.738 0.080 0.000 1.241 105 Q HN 0.177 nan 8.270 nan 0.000 0.461 106 V N 3.126 123.120 119.914 0.135 0.000 2.546 106 V HA 0.217 4.337 4.120 -0.000 0.000 0.284 106 V C 0.148 176.280 176.094 0.063 0.000 1.050 106 V CA -0.284 62.081 62.300 0.107 0.000 0.981 106 V CB 0.887 32.804 31.823 0.157 0.000 0.990 106 V HN 0.583 nan 8.190 nan 0.000 0.474 107 I N 5.472 126.023 120.570 -0.031 0.000 2.325 107 I HA 0.212 4.381 4.170 -0.000 0.000 0.291 107 I C -0.236 175.810 176.117 -0.118 0.000 1.019 107 I CA -0.422 60.855 61.300 -0.038 0.000 1.302 107 I CB 1.246 39.125 38.000 -0.201 0.000 1.401 107 I HN 0.422 nan 8.210 nan 0.000 0.485 108 L N 7.333 128.510 121.223 -0.076 0.000 2.302 108 L HA 0.313 4.653 4.340 -0.000 0.000 0.285 108 L C -0.275 176.545 176.870 -0.082 0.000 1.090 108 L CA 0.002 54.776 54.840 -0.111 0.000 0.866 108 L CB 0.218 42.218 42.059 -0.098 0.000 1.244 108 L HN 0.422 nan 8.230 nan 0.000 0.435 109 D N 4.514 124.875 120.400 -0.065 0.000 2.339 109 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 109 D C 0.316 176.619 176.300 0.004 0.000 1.183 109 D CA 0.029 54.038 54.000 0.015 0.000 0.859 109 D CB 0.705 41.576 40.800 0.117 0.000 1.067 109 D HN 0.625 nan 8.370 nan 0.000 0.484 110 L N 3.823 125.040 121.223 -0.010 0.000 2.848 110 L HA 0.174 4.514 4.340 -0.000 0.000 0.240 110 L C 1.830 178.693 176.870 -0.011 0.000 1.232 110 L CA -0.278 54.550 54.840 -0.021 0.000 1.031 110 L CB 0.006 42.038 42.059 -0.046 0.000 1.338 110 L HN 0.226 nan 8.230 nan 0.000 0.509 111 K N 1.085 121.493 120.400 0.013 0.000 2.148 111 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 111 K C 1.885 178.487 176.600 0.003 0.000 1.050 111 K CA 1.359 57.652 56.287 0.009 0.000 0.942 111 K CB 0.160 32.677 32.500 0.029 0.000 0.724 111 K HN 0.042 nan 8.250 nan 0.000 0.446 112 K N -0.071 120.335 120.400 0.010 0.000 2.365 112 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 112 K C 0.426 177.026 176.600 -0.000 0.000 1.045 112 K CA 0.512 56.803 56.287 0.008 0.000 0.962 112 K CB 0.030 32.538 32.500 0.013 0.000 0.759 112 K HN 0.282 nan 8.250 nan 0.000 0.469 113 M N 2.469 122.064 119.600 -0.008 0.000 3.436 113 M HA 0.013 4.492 4.480 -0.000 0.000 0.240 113 M C 0.014 176.302 176.300 -0.020 0.000 1.469 113 M CA 0.287 55.579 55.300 -0.013 0.000 1.622 113 M CB -0.819 31.769 32.600 -0.020 0.000 1.098 113 M HN 0.153 nan 8.290 nan 0.000 0.568 114 N N 0.394 119.085 118.700 -0.014 0.000 2.453 114 N HA 0.136 4.875 4.740 -0.000 0.000 0.270 114 N C -0.284 175.213 175.510 -0.022 0.000 1.195 114 N CA -0.576 52.462 53.050 -0.020 0.000 0.902 114 N CB 0.628 39.108 38.487 -0.011 0.000 1.186 114 N HN 0.274 nan 8.380 nan 0.000 0.510 115 K N 1.432 121.818 120.400 -0.024 0.000 2.227 115 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 115 K C -0.567 175.999 176.600 -0.058 0.000 1.041 115 K CA -0.590 55.680 56.287 -0.029 0.000 0.905 115 K CB 0.959 33.451 32.500 -0.013 0.000 1.068 115 K HN 0.256 nan 8.250 nan 0.000 0.470 116 I N 7.186 127.696 120.570 -0.100 0.000 2.308 116 I HA 0.033 4.203 4.170 -0.000 0.000 0.293 116 I C 1.151 177.179 176.117 -0.147 0.000 1.078 116 I CA -0.129 61.062 61.300 -0.180 0.000 1.292 116 I CB 0.679 38.449 38.000 -0.382 0.000 1.423 116 I HN 0.709 nan 8.210 nan 0.000 0.493 117 I N 4.838 125.354 120.570 -0.091 0.000 2.353 117 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 117 I C 0.989 177.088 176.117 -0.030 0.000 1.119 117 I CA 1.081 62.360 61.300 -0.035 0.000 1.417 117 I CB -0.142 37.864 38.000 0.010 0.000 1.078 117 I HN 0.521 nan 8.210 nan 0.000 0.421 118 K N 0.708 121.070 120.400 -0.064 0.000 2.583 118 K HA 0.501 4.821 4.320 -0.000 0.000 0.260 118 K C -1.821 174.710 176.600 -0.115 0.000 0.931 118 K CA -0.481 55.779 56.287 -0.046 0.000 0.849 118 K CB 2.020 34.558 32.500 0.063 0.000 1.347 118 K HN -0.069 nan 8.250 nan 0.000 0.425 119 I N 3.031 123.517 120.570 -0.140 0.000 2.503 119 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 119 I C -1.070 174.917 176.117 -0.217 0.000 1.059 119 I CA -0.701 60.492 61.300 -0.177 0.000 1.081 119 I CB 1.724 39.668 38.000 -0.094 0.000 1.210 119 I HN 0.523 nan 8.210 nan 0.000 0.450 120 D N 9.194 129.310 120.400 -0.473 0.000 2.347 120 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 120 D C -1.585 174.526 176.300 -0.315 0.000 1.149 120 D CA -1.772 51.926 54.000 -0.504 0.000 0.850 120 D CB 2.007 42.172 40.800 -1.058 0.000 1.061 120 D HN 0.257 nan 8.370 nan 0.000 0.487 121 P HA -0.036 nan 4.420 nan 0.000 0.225 121 P C 0.754 177.995 177.300 -0.097 0.000 1.156 121 P CA 0.722 63.756 63.100 -0.110 0.000 0.787 121 P CB 0.839 32.498 31.700 -0.069 0.000 0.802 122 E N -0.700 119.437 120.200 -0.105 0.000 2.060 122 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 122 E C 1.902 178.463 176.600 -0.065 0.000 0.974 122 E CA 0.859 57.216 56.400 -0.071 0.000 0.808 122 E CB -0.243 29.424 29.700 -0.055 0.000 0.768 122 E HN 0.027 nan 8.360 nan 0.000 0.453 123 M N -0.183 119.366 119.600 -0.086 0.000 2.595 123 M HA 0.050 4.530 4.480 -0.000 0.000 0.248 123 M C 0.281 176.585 176.300 0.006 0.000 1.119 123 M CA 0.178 55.471 55.300 -0.012 0.000 1.079 123 M CB -0.710 31.957 32.600 0.113 0.000 1.472 123 M HN 0.146 nan 8.290 nan 0.000 0.501 124 C N 2.575 121.830 119.300 -0.076 0.000 3.442 124 C HA -0.201 4.259 4.460 -0.000 0.000 0.288 124 C C -0.196 174.867 174.990 0.122 0.000 1.238 124 C CA 0.221 59.224 59.018 -0.026 0.000 2.320 124 C CB -3.442 24.291 27.740 -0.012 0.000 1.459 124 C HN 0.638 nan 8.230 nan 0.000 0.544 125 Y N -1.973 118.325 120.300 -0.003 0.000 2.655 125 Y HA 0.900 5.450 4.550 -0.000 0.000 0.336 125 Y C -0.471 175.301 175.900 -0.214 0.000 1.154 125 Y CA -1.308 56.775 58.100 -0.028 0.000 1.055 125 Y CB 1.003 39.516 38.460 0.087 0.000 1.295 125 Y HN 0.826 nan 8.280 nan 0.000 0.465 126 A N 1.747 124.488 122.820 -0.131 0.000 2.486 126 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 126 A C -2.487 174.881 177.584 -0.360 0.000 1.048 126 A CA -0.637 51.174 52.037 -0.376 0.000 0.696 126 A CB 1.736 20.263 19.000 -0.787 0.000 1.278 126 A HN 1.033 nan 8.150 nan 0.000 0.405 127 L N 3.210 124.328 121.223 -0.175 0.000 2.372 127 L HA 0.757 5.097 4.340 -0.000 0.000 0.274 127 L C -0.502 176.302 176.870 -0.110 0.000 0.988 127 L CA -0.394 54.351 54.840 -0.158 0.000 0.833 127 L CB 1.571 43.578 42.059 -0.086 0.000 1.236 127 L HN 1.070 nan 8.230 nan 0.000 0.410 128 V N 1.058 120.933 119.914 -0.066 0.000 3.126 128 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 128 V C -0.302 175.770 176.094 -0.036 0.000 1.138 128 V CA -0.805 61.475 62.300 -0.034 0.000 1.034 128 V CB 1.940 33.778 31.823 0.025 0.000 1.075 128 V HN 0.746 nan 8.190 nan 0.000 0.442 129 E N 1.276 121.452 120.200 -0.040 0.000 2.227 129 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 129 E C -2.065 174.501 176.600 -0.058 0.000 0.990 129 E CA -1.872 54.504 56.400 -0.040 0.000 0.856 129 E CB 2.025 31.707 29.700 -0.030 0.000 1.159 129 E HN 0.540 nan 8.360 nan 0.000 0.401 130 P HA -0.164 nan 4.420 nan 0.000 0.216 130 P C 1.032 178.280 177.300 -0.087 0.000 1.150 130 P CA 1.295 64.346 63.100 -0.083 0.000 0.843 130 P CB 0.127 31.782 31.700 -0.075 0.000 0.787 131 G N -1.081 107.681 108.800 -0.063 0.000 2.848 131 G HA2 0.009 3.969 3.960 -0.000 0.000 0.208 131 G HA3 0.009 3.969 3.960 -0.000 0.000 0.208 131 G C 0.290 175.151 174.900 -0.065 0.000 1.152 131 G CA -0.069 44.998 45.100 -0.055 0.000 0.789 131 G HN 0.159 nan 8.290 nan 0.000 0.531 132 V N 2.190 122.054 119.914 -0.084 0.000 2.529 132 V HA 0.288 4.408 4.120 -0.000 0.000 0.292 132 V C 1.023 177.030 176.094 -0.146 0.000 1.028 132 V CA 0.067 62.315 62.300 -0.088 0.000 1.074 132 V CB 0.551 32.326 31.823 -0.080 0.000 0.958 132 V HN 0.388 nan 8.190 nan 0.000 0.481 133 T N 1.462 115.960 114.554 -0.092 0.000 2.927 133 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 133 T C 0.734 175.406 174.700 -0.046 0.000 0.998 133 T CA -0.443 61.590 62.100 -0.110 0.000 1.019 133 T CB 0.869 69.731 68.868 -0.011 0.000 1.061 133 T HN 0.277 nan 8.240 nan 0.000 0.518 134 F N 0.556 120.537 119.950 0.051 0.000 2.293 134 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 134 F C 2.677 178.552 175.800 0.126 0.000 1.086 134 F CA 0.831 58.897 58.000 0.110 0.000 1.375 134 F CB -0.381 38.659 39.000 0.066 0.000 1.045 134 F HN 0.828 nan 8.300 nan 0.000 0.516 135 G N -0.792 108.148 108.800 0.234 0.000 2.394 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 135 G C 1.448 176.484 174.900 0.227 0.000 1.165 135 G CA 0.470 45.687 45.100 0.194 0.000 0.784 135 G HN 0.348 nan 8.290 nan 0.000 0.535 136 Q N -0.518 119.380 119.800 0.164 0.000 2.124 136 Q HA -0.030 4.309 4.340 -0.000 0.000 0.202 136 Q C 2.493 178.605 176.000 0.186 0.000 0.977 136 Q CA 1.098 56.986 55.803 0.142 0.000 0.850 136 Q CB -0.177 28.607 28.738 0.077 0.000 0.901 136 Q HN 0.479 nan 8.270 nan 0.000 0.429 137 M N -0.947 118.784 119.600 0.218 0.000 2.200 137 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 137 M C 1.893 178.385 176.300 0.319 0.000 1.066 137 M CA 1.126 56.575 55.300 0.247 0.000 1.127 137 M CB -0.246 32.530 32.600 0.295 0.000 1.379 137 M HN 0.284 nan 8.290 nan 0.000 0.420 138 Y N 1.637 122.076 120.300 0.232 0.000 2.181 138 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 138 Y C 1.931 177.928 175.900 0.161 0.000 1.146 138 Y CA 1.705 59.928 58.100 0.206 0.000 1.164 138 Y CB -0.283 38.301 38.460 0.207 0.000 0.982 138 Y HN 0.243 nan 8.280 nan 0.000 0.515 139 D N -1.123 119.389 120.400 0.186 0.000 2.097 139 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 139 D C 1.953 178.284 176.300 0.051 0.000 0.989 139 D CA 1.595 55.644 54.000 0.082 0.000 0.827 139 D CB -0.827 40.051 40.800 0.130 0.000 0.966 139 D HN 0.459 nan 8.370 nan 0.000 0.456 140 Y N 1.165 121.464 120.300 -0.001 0.000 2.224 140 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 140 Y C 2.209 178.079 175.900 -0.050 0.000 1.146 140 Y CA 1.208 59.300 58.100 -0.014 0.000 1.182 140 Y CB -0.193 38.274 38.460 0.012 0.000 0.983 140 Y HN -0.082 nan 8.280 nan 0.000 0.524 141 I N -0.390 120.253 120.570 0.120 0.000 2.439 141 I HA -0.251 3.918 4.170 -0.000 0.000 0.251 141 I C 2.057 178.088 176.117 -0.144 0.000 1.139 141 I CA 0.754 62.057 61.300 0.005 0.000 1.438 141 I CB -0.267 37.752 38.000 0.031 0.000 1.085 141 I HN 0.257 nan 8.210 nan 0.000 0.427 142 Q N 0.286 119.947 119.800 -0.233 0.000 2.096 142 Q HA -0.169 4.171 4.340 -0.000 0.000 0.197 142 Q C 1.984 177.887 176.000 -0.161 0.000 0.964 142 Q CA 1.205 56.862 55.803 -0.243 0.000 0.838 142 Q CB -0.210 28.334 28.738 -0.323 0.000 0.906 142 Q HN 0.543 nan 8.270 nan 0.000 0.444 143 E N 0.793 120.898 120.200 -0.158 0.000 2.047 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 143 E C 1.008 177.497 176.600 -0.185 0.000 0.987 143 E CA 0.810 57.117 56.400 -0.155 0.000 0.799 143 E CB 0.181 29.781 29.700 -0.166 0.000 0.752 143 E HN 0.261 nan 8.360 nan 0.000 0.449 144 N N 1.038 119.585 118.700 -0.255 0.000 2.383 144 N HA -0.063 4.677 4.740 -0.000 0.000 0.192 144 N C -0.070 175.351 175.510 -0.149 0.000 1.141 144 N CA 0.296 53.201 53.050 -0.242 0.000 0.851 144 N CB 0.094 38.346 38.487 -0.392 0.000 0.976 144 N HN 0.189 nan 8.380 nan 0.000 0.465 145 N N 0.735 119.361 118.700 -0.123 0.000 2.721 145 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 145 N C -0.984 174.485 175.510 -0.068 0.000 1.072 145 N CA 0.293 53.291 53.050 -0.086 0.000 0.710 145 N CB -1.429 37.016 38.487 -0.070 0.000 0.993 145 N HN 0.308 nan 8.380 nan 0.000 0.547 146 L N 0.345 121.529 121.223 -0.064 0.000 2.410 146 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 146 L C -0.948 175.902 176.870 -0.034 0.000 1.152 146 L CA -1.267 53.550 54.840 -0.039 0.000 0.855 146 L CB 0.396 42.450 42.059 -0.007 0.000 1.129 146 L HN 0.114 nan 8.230 nan 0.000 0.463 147 P HA 0.051 nan 4.420 nan 0.000 0.243 147 P C -0.387 176.892 177.300 -0.034 0.000 1.668 147 P CA 0.087 63.169 63.100 -0.030 0.000 0.898 147 P CB -0.189 31.495 31.700 -0.028 0.000 1.637 148 V N -3.287 116.609 119.914 -0.030 0.000 2.881 148 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 148 V C -0.193 175.886 176.094 -0.024 0.000 1.070 148 V CA -1.330 60.948 62.300 -0.037 0.000 0.976 148 V CB 2.334 34.141 31.823 -0.027 0.000 1.038 148 V HN 0.001 nan 8.190 nan 0.000 0.446 149 M N 2.895 122.459 119.600 -0.059 0.000 2.465 149 M HA 0.663 5.142 4.480 -0.000 0.000 0.316 149 M C -1.573 174.688 176.300 -0.065 0.000 1.121 149 M CA -0.657 54.604 55.300 -0.064 0.000 0.934 149 M CB 1.993 34.513 32.600 -0.133 0.000 1.692 149 M HN 0.760 nan 8.290 nan 0.000 0.444 150 L N 1.533 122.726 121.223 -0.050 0.000 2.387 150 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 150 L C -0.252 176.396 176.870 -0.370 0.000 1.059 150 L CA -0.571 54.228 54.840 -0.069 0.000 0.801 150 L CB 1.978 44.094 42.059 0.095 0.000 1.223 150 L HN 0.673 nan 8.230 nan 0.000 0.456 151 S N 1.145 116.650 115.700 -0.325 0.000 2.532 151 S HA 0.808 5.278 4.470 -0.000 0.000 0.299 151 S C -0.961 173.340 174.600 -0.499 0.000 1.105 151 S CA -0.521 57.450 58.200 -0.383 0.000 1.018 151 S CB 0.560 63.768 63.200 0.013 0.000 1.021 151 S HN 0.419 nan 8.310 nan 0.000 0.483 152 F N 1.077 120.857 119.950 -0.283 0.000 2.685 152 F HA 0.723 5.250 4.527 -0.000 0.000 0.315 152 F C 0.097 175.801 175.800 -0.160 0.000 1.126 152 F CA -1.307 56.306 58.000 -0.645 0.000 0.950 152 F CB 0.742 38.855 39.000 -1.479 0.000 1.360 152 F HN 0.475 nan 8.300 nan 0.000 0.469 153 S N 0.608 116.447 115.700 0.231 0.000 2.608 153 S HA 0.508 4.977 4.470 -0.000 0.000 0.261 153 S C 1.027 175.822 174.600 0.324 0.000 1.314 153 S CA -0.257 58.105 58.200 0.271 0.000 0.992 153 S CB 1.309 64.663 63.200 0.257 0.000 0.935 153 S HN 1.166 nan 8.310 nan 0.000 0.564 154 A N 0.902 123.939 122.820 0.363 0.000 1.978 154 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 154 A C -0.607 177.138 177.584 0.268 0.000 1.170 154 A CA 1.260 53.486 52.037 0.314 0.000 0.636 154 A CB -2.058 17.117 19.000 0.292 0.000 0.810 154 A HN 0.741 nan 8.150 nan 0.000 0.448 155 P HA -0.067 nan 4.420 nan 0.000 0.239 155 P C 1.403 178.809 177.300 0.175 0.000 1.184 155 P CA 1.021 64.396 63.100 0.459 0.000 0.760 155 P CB -0.122 31.907 31.700 0.548 0.000 0.884 156 S N 1.020 116.704 115.700 -0.026 0.000 2.073 156 S HA -0.430 4.040 4.470 -0.000 0.000 0.526 156 S C 2.009 176.522 174.600 -0.145 0.000 0.931 156 S CA 2.153 60.088 58.200 -0.442 0.000 3.292 156 S CB -1.894 60.589 63.200 -1.196 0.000 2.301 156 S HN 0.248 nan 8.310 nan 0.000 0.562 157 A N 2.411 125.110 122.820 -0.203 0.000 1.958 157 A HA -0.050 4.270 4.320 -0.000 0.000 0.221 157 A C 2.508 180.111 177.584 0.032 0.000 1.178 157 A CA 2.581 54.582 52.037 -0.061 0.000 0.642 157 A CB -1.174 17.778 19.000 -0.079 0.000 0.816 157 A HN 1.405 nan 8.150 nan 0.000 0.453 158 I N -4.166 116.433 120.570 0.049 0.000 3.427 158 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 158 I C 1.191 177.360 176.117 0.087 0.000 1.249 158 I CA 0.290 61.631 61.300 0.069 0.000 1.421 158 I CB -0.195 37.849 38.000 0.074 0.000 1.086 158 I HN 0.222 nan 8.210 nan 0.000 0.448 159 A N 1.206 124.114 122.820 0.147 0.000 2.239 159 A HA 0.827 5.147 4.320 -0.000 0.000 0.303 159 A C 0.229 177.786 177.584 -0.045 0.000 1.114 159 A CA 0.081 52.192 52.037 0.123 0.000 0.871 159 A CB 0.297 19.450 19.000 0.255 0.000 1.201 159 A HN 0.415 nan 8.150 nan 0.000 0.506 160 G N -2.277 106.352 108.800 -0.285 0.000 2.672 160 G HA2 0.545 4.504 3.960 -0.000 0.000 0.292 160 G HA3 0.545 4.504 3.960 -0.000 0.000 0.292 160 G C -2.596 171.709 174.900 -0.991 0.000 1.375 160 G CA -1.120 43.500 45.100 -0.800 0.000 0.890 160 G HN 0.305 nan 8.290 nan 0.000 0.476 161 P HA -0.077 nan 4.420 nan 0.000 0.215 161 P C 2.109 179.160 177.300 -0.414 0.000 1.157 161 P CA 0.699 63.350 63.100 -0.748 0.000 0.868 161 P CB 0.206 31.484 31.700 -0.703 0.000 0.788 162 V N 0.054 119.785 119.914 -0.305 0.000 2.295 162 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 162 V C 2.625 178.623 176.094 -0.160 0.000 1.049 162 V CA 2.550 64.735 62.300 -0.191 0.000 1.024 162 V CB -1.955 29.781 31.823 -0.145 0.000 0.648 162 V HN 0.188 nan 8.190 nan 0.000 0.447 163 G N -0.147 108.556 108.800 -0.162 0.000 2.404 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 163 G C 1.530 176.378 174.900 -0.086 0.000 1.174 163 G CA 0.898 45.924 45.100 -0.123 0.000 0.780 163 G HN 0.511 nan 8.290 nan 0.000 0.537 164 N N 0.357 119.026 118.700 -0.052 0.000 2.166 164 N HA -0.116 4.623 4.740 -0.000 0.000 0.186 164 N C 1.981 177.509 175.510 0.030 0.000 1.019 164 N CA 1.806 54.878 53.050 0.038 0.000 0.856 164 N CB -0.164 38.430 38.487 0.177 0.000 0.993 164 N HN 0.233 nan 8.380 nan 0.000 0.426 165 T N 0.948 115.492 114.554 -0.016 0.000 2.985 165 T HA 0.039 4.388 4.350 -0.000 0.000 0.266 165 T C 1.889 176.566 174.700 -0.040 0.000 1.076 165 T CA 0.425 62.536 62.100 0.019 0.000 1.135 165 T CB 0.064 68.924 68.868 -0.013 0.000 0.890 165 T HN 0.170 nan 8.240 nan 0.000 0.480 166 M N 1.384 120.930 119.600 -0.091 0.000 2.229 166 M HA 0.038 4.517 4.480 -0.000 0.000 0.264 166 M C 1.387 177.581 176.300 -0.177 0.000 1.063 166 M CA 1.045 56.263 55.300 -0.138 0.000 1.114 166 M CB -0.866 31.650 32.600 -0.141 0.000 1.387 166 M HN 0.059 nan 8.290 nan 0.000 0.420 167 D N -0.083 120.226 120.400 -0.151 0.000 2.340 167 D HA 0.121 4.760 4.640 -0.000 0.000 0.217 167 D C -0.030 176.167 176.300 -0.173 0.000 1.081 167 D CA 0.057 53.940 54.000 -0.196 0.000 0.842 167 D CB 0.173 40.850 40.800 -0.204 0.000 0.934 167 D HN 0.182 nan 8.370 nan 0.000 0.511 168 R N -0.626 119.820 120.500 -0.091 0.000 3.333 168 R HA -0.139 4.201 4.340 -0.000 0.000 0.256 168 R C 0.708 177.101 176.300 0.154 0.000 1.010 168 R CA 0.382 56.501 56.100 0.033 0.000 0.680 168 R CB -1.945 28.356 30.300 0.002 0.000 1.102 168 R HN 0.221 nan 8.270 nan 0.000 0.440 169 G N -0.031 108.842 108.800 0.123 0.000 2.651 169 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 169 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 169 G C 0.262 175.127 174.900 -0.059 0.000 1.216 169 G CA -0.008 45.164 45.100 0.119 0.000 0.913 169 G HN 0.283 nan 8.290 nan 0.000 0.535 170 V N -1.779 117.972 119.914 -0.271 0.000 2.769 170 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 170 V C 0.451 176.054 176.094 -0.818 0.000 1.061 170 V CA -0.131 61.756 62.300 -0.687 0.000 0.931 170 V CB 1.316 32.681 31.823 -0.763 0.000 1.010 170 V HN 1.139 nan 8.190 nan 0.000 0.433 171 G N 1.279 109.417 108.800 -1.103 0.000 3.075 171 G HA2 0.603 4.563 3.960 -0.000 0.000 0.253 171 G HA3 0.603 4.563 3.960 -0.000 0.000 0.253 171 G C -1.005 173.199 174.900 -1.161 0.000 1.353 171 G CA -0.519 44.070 45.100 -0.851 0.000 1.051 171 G HN 0.735 nan 8.290 nan 0.000 0.553 172 Y N -0.664 119.562 120.300 -0.123 0.000 2.527 172 Y HA 0.260 4.809 4.550 -0.000 0.000 0.247 172 Y C 1.747 177.620 175.900 -0.044 0.000 1.138 172 Y CA -0.059 57.986 58.100 -0.092 0.000 1.228 172 Y CB 0.302 38.710 38.460 -0.086 0.000 1.252 172 Y HN 0.595 nan 8.280 nan 0.000 0.531 173 T N -2.953 111.584 114.554 -0.029 0.000 2.852 173 T HA 0.265 4.614 4.350 -0.000 0.000 0.281 173 T C -1.909 172.745 174.700 -0.077 0.000 0.993 173 T CA -2.053 60.016 62.100 -0.051 0.000 0.933 173 T CB 1.433 70.206 68.868 -0.158 0.000 1.187 173 T HN -0.282 nan 8.240 nan 0.000 0.559 174 P HA 0.074 nan 4.420 nan 0.000 0.230 174 P C 0.100 177.513 177.300 0.187 0.000 1.158 174 P CA 0.938 64.022 63.100 -0.026 0.000 0.769 174 P CB -0.202 31.431 31.700 -0.111 0.000 0.807 175 Y N -1.611 118.629 120.300 -0.101 0.000 2.718 175 Y HA 0.233 4.783 4.550 -0.000 0.000 0.322 175 Y C 2.150 178.036 175.900 -0.023 0.000 1.122 175 Y CA -0.753 57.338 58.100 -0.015 0.000 1.348 175 Y CB -0.214 38.269 38.460 0.037 0.000 1.174 175 Y HN -0.019 nan 8.280 nan 0.000 0.523 176 G N 0.275 109.070 108.800 -0.008 0.000 2.418 176 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 176 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 176 G C 0.597 175.257 174.900 -0.399 0.000 1.158 176 G CA 0.378 45.336 45.100 -0.237 0.000 0.771 176 G HN 0.244 nan 8.290 nan 0.000 0.545 177 E N 0.465 120.537 120.200 -0.214 0.000 1.865 177 E HA 0.228 4.578 4.350 -0.000 0.000 0.269 177 E C 1.098 177.661 176.600 -0.061 0.000 1.177 177 E CA -0.184 56.112 56.400 -0.172 0.000 0.932 177 E CB -0.539 29.120 29.700 -0.069 0.000 1.066 177 E HN 0.602 nan 8.360 nan 0.000 0.405 178 H N 2.735 121.776 119.070 -0.048 0.000 2.353 178 H HA -0.202 4.353 4.556 -0.000 0.000 0.298 178 H C 1.242 176.551 175.328 -0.031 0.000 1.103 178 H CA 1.434 57.459 56.048 -0.039 0.000 1.293 178 H CB -0.027 29.714 29.762 -0.034 0.000 1.372 178 H HN 0.583 nan 8.280 nan 0.000 0.501 179 F N 0.405 120.372 119.950 0.030 0.000 2.502 179 F HA -0.123 4.403 4.527 -0.000 0.000 0.298 179 F C 2.345 178.103 175.800 -0.071 0.000 1.111 179 F CA 0.402 58.384 58.000 -0.030 0.000 1.445 179 F CB 0.117 39.112 39.000 -0.008 0.000 1.081 179 F HN 0.059 nan 8.300 nan 0.000 0.558 180 M N -0.320 119.131 119.600 -0.249 0.000 2.254 180 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 180 M C 1.286 177.363 176.300 -0.372 0.000 1.066 180 M CA 1.515 56.645 55.300 -0.283 0.000 1.123 180 M CB -0.074 32.457 32.600 -0.115 0.000 1.388 180 M HN 0.020 nan 8.290 nan 0.000 0.425 181 M N -0.151 119.262 119.600 -0.311 0.000 2.495 181 M HA 0.191 4.671 4.480 -0.000 0.000 0.237 181 M C 0.557 176.512 176.300 -0.574 0.000 1.131 181 M CA 0.198 55.301 55.300 -0.328 0.000 1.032 181 M CB -1.101 31.478 32.600 -0.035 0.000 1.513 181 M HN 0.237 nan 8.290 nan 0.000 0.488 182 Q N 0.762 120.220 119.800 -0.570 0.000 2.352 182 Q HA 0.083 4.423 4.340 -0.000 0.000 0.260 182 Q C -1.089 174.409 176.000 -0.837 0.000 0.976 182 Q CA 0.473 55.967 55.803 -0.516 0.000 0.881 182 Q CB 1.414 29.944 28.738 -0.347 0.000 1.235 182 Q HN 0.358 nan 8.270 nan 0.000 0.419 183 C N 3.255 122.119 119.300 -0.726 0.000 2.892 183 C HA 0.635 5.094 4.460 -0.000 0.000 0.360 183 C C -0.325 174.307 174.990 -0.597 0.000 1.054 183 C CA 0.740 59.298 59.018 -0.766 0.000 1.326 183 C CB -0.373 26.741 27.740 -1.044 0.000 1.806 183 C HN 1.052 nan 8.230 nan 0.000 0.490 184 G N 6.725 115.238 108.800 -0.478 0.000 2.999 184 G HA2 0.198 4.158 3.960 -0.000 0.000 0.686 184 G HA3 0.198 4.158 3.960 -0.000 0.000 0.686 184 G C -1.061 173.479 174.900 -0.601 0.000 1.057 184 G CA 0.081 44.822 45.100 -0.597 0.000 0.784 184 G HN 1.982 nan 8.290 nan 0.000 0.575 185 M N 0.163 119.622 119.600 -0.235 0.000 2.520 185 M HA 0.851 5.331 4.480 -0.000 0.000 0.283 185 M C -0.814 175.557 176.300 0.119 0.000 1.237 185 M CA -1.108 54.105 55.300 -0.144 0.000 0.885 185 M CB 2.483 35.029 32.600 -0.090 0.000 1.727 185 M HN 0.610 nan 8.290 nan 0.000 0.468 186 E N 1.768 122.039 120.200 0.118 0.000 2.171 186 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 186 E C -1.967 174.605 176.600 -0.046 0.000 0.916 186 E CA -0.848 55.629 56.400 0.128 0.000 0.774 186 E CB 2.179 32.021 29.700 0.236 0.000 1.128 186 E HN 0.660 nan 8.360 nan 0.000 0.403 187 V N 4.708 124.556 119.914 -0.109 0.000 2.656 187 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 187 V C -0.569 175.481 176.094 -0.074 0.000 1.051 187 V CA -0.842 61.340 62.300 -0.196 0.000 0.893 187 V CB 2.113 33.577 31.823 -0.599 0.000 0.999 187 V HN 0.557 nan 8.190 nan 0.000 0.426 188 V N 6.597 126.481 119.914 -0.051 0.000 2.364 188 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 188 V C 0.251 176.355 176.094 0.016 0.000 1.036 188 V CA -0.226 62.073 62.300 -0.002 0.000 0.880 188 V CB 1.150 32.973 31.823 0.001 0.000 0.991 188 V HN 0.611 nan 8.190 nan 0.000 0.460 189 L N 3.645 124.895 121.223 0.045 0.000 2.475 189 L HA 0.377 4.717 4.340 -0.000 0.000 0.253 189 L C 1.876 178.785 176.870 0.065 0.000 1.198 189 L CA 0.037 54.922 54.840 0.074 0.000 0.814 189 L CB 0.420 42.523 42.059 0.073 0.000 1.134 189 L HN 0.687 nan 8.230 nan 0.000 0.478 190 A N 0.945 123.811 122.820 0.076 0.000 2.019 190 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 190 A C 1.589 179.202 177.584 0.047 0.000 1.164 190 A CA 1.776 53.852 52.037 0.065 0.000 0.644 190 A CB -0.824 18.220 19.000 0.074 0.000 0.805 190 A HN 0.921 nan 8.150 nan 0.000 0.449 191 N N -1.616 117.107 118.700 0.039 0.000 2.398 191 N HA 0.269 5.009 4.740 -0.000 0.000 0.188 191 N C 1.024 176.550 175.510 0.027 0.000 1.122 191 N CA 1.259 54.326 53.050 0.028 0.000 0.866 191 N CB -0.086 38.413 38.487 0.020 0.000 0.970 191 N HN 0.684 nan 8.380 nan 0.000 0.462 192 G N -0.727 108.092 108.800 0.033 0.000 2.232 192 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 192 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 192 G C -0.515 174.403 174.900 0.030 0.000 0.996 192 G CA 0.057 45.175 45.100 0.030 0.000 0.626 192 G HN 0.427 nan 8.290 nan 0.000 0.509 193 D N 0.588 121.009 120.400 0.034 0.000 2.423 193 D HA 0.403 5.042 4.640 -0.000 0.000 0.238 193 D C 0.544 176.877 176.300 0.055 0.000 1.142 193 D CA 0.298 54.323 54.000 0.042 0.000 0.884 193 D CB 1.702 42.530 40.800 0.046 0.000 1.199 193 D HN 0.194 nan 8.370 nan 0.000 0.438 194 V N 3.555 123.501 119.914 0.054 0.000 2.333 194 V HA 0.095 4.215 4.120 -0.000 0.000 0.274 194 V C -0.414 175.738 176.094 0.096 0.000 1.028 194 V CA -0.755 61.575 62.300 0.051 0.000 0.851 194 V CB 0.292 32.123 31.823 0.015 0.000 1.000 194 V HN 0.361 nan 8.190 nan 0.000 0.456 195 Y N 6.070 126.346 120.300 -0.040 0.000 2.342 195 Y HA 0.665 5.214 4.550 -0.000 0.000 0.334 195 Y C 0.213 176.100 175.900 -0.022 0.000 1.067 195 Y CA -1.108 56.975 58.100 -0.027 0.000 1.128 195 Y CB 1.193 39.649 38.460 -0.008 0.000 1.200 195 Y HN 0.543 nan 8.280 nan 0.000 0.464 196 R N 4.036 124.177 120.500 -0.598 0.000 2.439 196 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 196 R C -0.308 175.588 176.300 -0.674 0.000 0.955 196 R CA -0.736 55.085 56.100 -0.465 0.000 0.853 196 R CB 1.412 31.434 30.300 -0.462 0.000 1.171 196 R HN 0.867 nan 8.270 nan 0.000 0.449 197 T N -0.308 114.027 114.554 -0.365 0.000 2.766 197 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 197 T C 1.216 175.982 174.700 0.109 0.000 1.024 197 T CA 0.200 62.209 62.100 -0.152 0.000 1.018 197 T CB 1.141 70.057 68.868 0.080 0.000 1.002 197 T HN 0.769 nan 8.240 nan 0.000 0.532 198 G N 1.478 110.357 108.800 0.132 0.000 2.634 198 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.318 198 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.318 198 G C 0.781 175.790 174.900 0.181 0.000 1.207 198 G CA 0.538 45.740 45.100 0.170 0.000 0.987 198 G HN 0.764 nan 8.290 nan 0.000 0.547 199 M N 2.481 122.214 119.600 0.222 0.000 2.494 199 M HA 0.216 4.696 4.480 -0.000 0.000 0.232 199 M C 2.506 178.753 176.300 -0.087 0.000 1.137 199 M CA 1.152 56.532 55.300 0.133 0.000 1.012 199 M CB -0.620 32.096 32.600 0.194 0.000 1.567 199 M HN 0.654 nan 8.290 nan 0.000 0.486 200 G N 0.516 109.128 108.800 -0.313 0.000 2.443 200 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.219 200 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.219 200 G C 1.490 176.069 174.900 -0.535 0.000 1.131 200 G CA 0.844 45.392 45.100 -0.921 0.000 0.775 200 G HN 0.540 nan 8.290 nan 0.000 0.547 201 G N -0.002 108.628 108.800 -0.284 0.000 2.471 201 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 201 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 201 G C 0.590 175.418 174.900 -0.121 0.000 1.125 201 G CA 0.377 45.379 45.100 -0.165 0.000 0.775 201 G HN 0.298 nan 8.290 nan 0.000 0.548 202 V N 2.329 122.174 119.914 -0.116 0.000 2.470 202 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 202 V C -1.931 174.101 176.094 -0.103 0.000 1.040 202 V CA -1.534 60.718 62.300 -0.080 0.000 1.008 202 V CB 1.191 32.986 31.823 -0.047 0.000 0.990 202 V HN 0.040 nan 8.190 nan 0.000 0.477 203 P HA 0.284 nan 4.420 nan 0.000 0.271 203 P C 0.867 178.131 177.300 -0.061 0.000 1.220 203 P CA 0.888 63.942 63.100 -0.077 0.000 0.768 203 P CB 0.757 32.423 31.700 -0.056 0.000 0.848 204 G N 1.808 110.570 108.800 -0.062 0.000 2.147 204 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 204 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 204 G C 0.425 175.307 174.900 -0.029 0.000 1.005 204 G CA 0.151 45.228 45.100 -0.038 0.000 0.713 204 G HN 0.725 nan 8.290 nan 0.000 0.515 205 S N 0.278 115.949 115.700 -0.048 0.000 2.565 205 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 205 S C 1.260 175.868 174.600 0.014 0.000 1.326 205 S CA 0.357 58.542 58.200 -0.025 0.000 1.045 205 S CB 0.448 63.613 63.200 -0.057 0.000 0.918 205 S HN 0.808 nan 8.310 nan 0.000 0.505 206 N N 1.906 120.634 118.700 0.046 0.000 2.238 206 N HA 0.045 4.785 4.740 -0.000 0.000 0.235 206 N C 0.334 175.903 175.510 0.100 0.000 1.209 206 N CA -0.001 53.100 53.050 0.085 0.000 0.879 206 N CB -0.001 38.534 38.487 0.080 0.000 1.136 206 N HN 0.543 nan 8.380 nan 0.000 0.517 207 T N -5.529 109.083 114.554 0.097 0.000 3.129 207 T HA 0.094 4.444 4.350 -0.000 0.000 0.267 207 T C 0.760 175.558 174.700 0.164 0.000 1.018 207 T CA -0.580 61.588 62.100 0.114 0.000 0.903 207 T CB -0.314 68.622 68.868 0.114 0.000 1.067 207 T HN 0.165 nan 8.240 nan 0.000 0.549 208 W N 2.679 123.928 121.300 -0.084 0.000 2.338 208 W HA 0.046 4.705 4.660 -0.000 0.000 0.304 208 W C 1.243 177.644 176.519 -0.197 0.000 1.212 208 W CA 1.122 58.394 57.345 -0.121 0.000 1.264 208 W CB -0.261 29.122 29.460 -0.127 0.000 1.142 208 W HN 0.260 nan 8.180 nan 0.000 0.512 209 Q N -0.781 118.872 119.800 -0.246 0.000 2.220 209 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 209 Q C 1.592 177.503 176.000 -0.150 0.000 0.865 209 Q CA 0.265 55.773 55.803 -0.492 0.000 0.960 209 Q CB 0.175 28.266 28.738 -1.080 0.000 1.097 209 Q HN 0.177 nan 8.270 nan 0.000 0.493 210 I N -1.333 119.247 120.570 0.016 0.000 2.899 210 I HA 0.133 4.303 4.170 -0.000 0.000 0.257 210 I C 0.078 176.383 176.117 0.313 0.000 1.115 210 I CA 0.498 61.905 61.300 0.179 0.000 1.451 210 I CB -0.004 38.065 38.000 0.115 0.000 1.251 210 I HN 0.072 nan 8.210 nan 0.000 0.456 211 F N 2.363 122.349 119.950 0.060 0.000 2.449 211 F HA 0.361 4.887 4.527 -0.000 0.000 0.342 211 F C 1.265 176.999 175.800 -0.111 0.000 1.127 211 F CA -0.819 57.176 58.000 -0.008 0.000 0.975 211 F CB 1.102 40.106 39.000 0.006 0.000 1.146 211 F HN -0.164 nan 8.300 nan 0.000 0.444 212 K N 3.711 123.607 120.400 -0.839 0.000 1.991 212 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 212 K C 1.541 177.726 176.600 -0.692 0.000 1.049 212 K CA 2.769 58.484 56.287 -0.953 0.000 0.932 212 K CB -0.161 31.439 32.500 -1.501 0.000 0.717 212 K HN 0.799 nan 8.250 nan 0.000 0.441 213 W N 0.214 121.092 121.300 -0.704 0.000 2.378 213 W HA -0.028 4.631 4.660 -0.000 0.000 0.313 213 W C 1.534 178.007 176.519 -0.076 0.000 1.197 213 W CA 0.352 57.478 57.345 -0.364 0.000 1.304 213 W CB -0.711 28.555 29.460 -0.323 0.000 1.148 213 W HN 0.406 nan 8.180 nan 0.000 0.494 214 G N 0.593 109.568 108.800 0.292 0.000 2.520 214 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 214 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 214 G C -1.202 174.022 174.900 0.539 0.000 1.161 214 G CA 0.173 45.544 45.100 0.451 0.000 0.946 214 G HN 0.500 nan 8.290 nan 0.000 0.565 215 Y N 0.698 121.151 120.300 0.255 0.000 2.534 215 Y HA 0.569 5.119 4.550 -0.000 0.000 0.345 215 Y C 0.636 176.629 175.900 0.155 0.000 1.031 215 Y CA 1.291 59.510 58.100 0.199 0.000 1.022 215 Y CB 1.440 39.994 38.460 0.157 0.000 1.292 215 Y HN 2.737 nan 8.280 nan 0.000 0.459 216 G N 3.955 112.354 108.800 -0.668 0.000 2.693 216 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 216 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 216 G C -2.703 172.110 174.900 -0.145 0.000 1.354 216 G CA -0.684 44.149 45.100 -0.444 0.000 0.873 216 G HN 0.712 nan 8.290 nan 0.000 0.562 217 P HA 0.360 nan 4.420 nan 0.000 0.266 217 P C -0.181 177.160 177.300 0.069 0.000 1.195 217 P CA 0.530 63.618 63.100 -0.021 0.000 0.768 217 P CB 0.990 32.675 31.700 -0.026 0.000 0.838 218 T N 3.273 117.873 114.554 0.077 0.000 2.781 218 T HA 0.237 4.587 4.350 -0.000 0.000 0.305 218 T C 0.881 175.692 174.700 0.185 0.000 1.001 218 T CA -0.581 61.623 62.100 0.173 0.000 0.950 218 T CB -0.350 68.653 68.868 0.225 0.000 0.955 218 T HN 0.043 nan 8.240 nan 0.000 0.471 219 L N 4.509 125.893 121.223 0.268 0.000 2.592 219 L HA 0.295 4.635 4.340 -0.000 0.000 0.227 219 L C 1.628 178.728 176.870 0.383 0.000 1.127 219 L CA 0.598 55.602 54.840 0.274 0.000 0.884 219 L CB -0.706 41.551 42.059 0.331 0.000 1.065 219 L HN 0.634 nan 8.230 nan 0.000 0.457 220 D N 0.200 120.850 120.400 0.415 0.000 2.133 220 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 220 D C 2.222 178.785 176.300 0.437 0.000 0.997 220 D CA 1.562 55.851 54.000 0.482 0.000 0.840 220 D CB -0.127 40.914 40.800 0.401 0.000 0.947 220 D HN 0.360 nan 8.370 nan 0.000 0.452 221 G N 0.376 109.416 108.800 0.399 0.000 2.432 221 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.219 221 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.219 221 G C 1.458 176.315 174.900 -0.072 0.000 1.135 221 G CA 0.552 45.723 45.100 0.119 0.000 0.767 221 G HN 0.194 nan 8.290 nan 0.000 0.550 222 M N -0.568 118.992 119.600 -0.067 0.000 2.213 222 M HA 0.026 4.506 4.480 -0.000 0.000 0.263 222 M C 1.833 177.977 176.300 -0.260 0.000 1.062 222 M CA 1.343 56.518 55.300 -0.208 0.000 1.105 222 M CB -0.093 32.273 32.600 -0.391 0.000 1.385 222 M HN 0.256 nan 8.290 nan 0.000 0.417 223 F N -0.019 119.975 119.950 0.073 0.000 2.512 223 F HA 0.027 4.554 4.527 -0.000 0.000 0.296 223 F C 1.534 177.253 175.800 -0.136 0.000 1.110 223 F CA 0.564 58.575 58.000 0.020 0.000 1.446 223 F CB -0.794 38.243 39.000 0.060 0.000 1.092 223 F HN 0.112 nan 8.300 nan 0.000 0.554 224 T N -0.909 113.581 114.554 -0.106 0.000 2.851 224 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 224 T C 0.384 174.915 174.700 -0.281 0.000 0.977 224 T CA -0.407 61.528 62.100 -0.275 0.000 1.126 224 T CB 1.237 69.740 68.868 -0.608 0.000 0.916 224 T HN 0.374 nan 8.240 nan 0.000 0.529 225 Q N -0.209 119.437 119.800 -0.256 0.000 2.494 225 Q HA -0.206 4.133 4.340 -0.000 0.000 0.272 225 Q C -0.009 175.828 176.000 -0.272 0.000 1.145 225 Q CA 0.793 56.447 55.803 -0.249 0.000 0.943 225 Q CB -1.950 26.633 28.738 -0.258 0.000 1.338 225 Q HN 1.137 nan 8.270 nan 0.000 0.492 226 A N 0.892 123.531 122.820 -0.302 0.000 2.530 226 A HA 0.709 5.029 4.320 -0.000 0.000 0.288 226 A C -0.465 176.870 177.584 -0.414 0.000 1.172 226 A CA -0.400 51.348 52.037 -0.481 0.000 0.733 226 A CB 0.944 19.532 19.000 -0.686 0.000 1.320 226 A HN 0.288 nan 8.150 nan 0.000 0.419 227 N N -0.480 117.880 118.700 -0.566 0.000 2.735 227 N HA 0.276 5.016 4.740 -0.000 0.000 0.312 227 N C -1.327 174.102 175.510 -0.135 0.000 1.843 227 N CA -0.266 52.622 53.050 -0.270 0.000 0.945 227 N CB -0.074 38.321 38.487 -0.152 0.000 1.299 227 N HN 0.441 nan 8.380 nan 0.000 0.489 228 Y N -0.307 120.031 120.300 0.063 0.000 2.481 228 Y HA 0.614 5.164 4.550 -0.000 0.000 0.247 228 Y C 1.162 177.244 175.900 0.303 0.000 1.151 228 Y CA -0.756 57.413 58.100 0.115 0.000 1.238 228 Y CB 0.743 39.177 38.460 -0.042 0.000 1.179 228 Y HN 0.426 nan 8.280 nan 0.000 0.524 229 G N -0.282 108.732 108.800 0.357 0.000 2.355 229 G HA2 0.414 4.374 3.960 -0.000 0.000 0.296 229 G HA3 0.414 4.374 3.960 -0.000 0.000 0.296 229 G C -1.848 173.080 174.900 0.046 0.000 1.507 229 G CA -0.986 44.229 45.100 0.193 0.000 0.823 229 G HN -0.034 nan 8.290 nan 0.000 0.569 230 I N 0.902 121.457 120.570 -0.025 0.000 2.328 230 I HA 0.307 4.476 4.170 -0.000 0.000 0.287 230 I C 0.659 176.721 176.117 -0.092 0.000 1.012 230 I CA -0.595 60.666 61.300 -0.065 0.000 1.195 230 I CB 1.561 39.529 38.000 -0.053 0.000 1.350 230 I HN 0.574 nan 8.210 nan 0.000 0.464 231 C N 5.881 125.117 119.300 -0.106 0.000 2.627 231 C HA 0.212 4.672 4.460 -0.000 0.000 0.404 231 C C 1.785 176.726 174.990 -0.081 0.000 1.340 231 C CA 0.290 59.244 59.018 -0.108 0.000 1.758 231 C CB -0.625 27.053 27.740 -0.103 0.000 2.501 231 C HN 0.976 nan 8.230 nan 0.000 0.588 232 T N 1.914 116.433 114.554 -0.058 0.000 2.969 232 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 232 T C 0.259 174.947 174.700 -0.020 0.000 1.021 232 T CA 0.205 62.285 62.100 -0.034 0.000 1.003 232 T CB 0.051 68.911 68.868 -0.014 0.000 1.040 232 T HN 0.750 nan 8.240 nan 0.000 0.492 233 K N 0.434 120.822 120.400 -0.019 0.000 2.525 233 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 233 K C -1.796 174.731 176.600 -0.122 0.000 0.934 233 K CA -0.534 55.733 56.287 -0.033 0.000 0.802 233 K CB 2.766 35.307 32.500 0.069 0.000 1.295 233 K HN 0.134 nan 8.250 nan 0.000 0.433 234 M N 1.469 120.976 119.600 -0.155 0.000 2.324 234 M HA 0.467 4.946 4.480 -0.000 0.000 0.288 234 M C -1.186 175.014 176.300 -0.167 0.000 1.097 234 M CA -0.498 54.692 55.300 -0.184 0.000 0.928 234 M CB 2.096 34.643 32.600 -0.088 0.000 1.648 234 M HN 0.795 nan 8.290 nan 0.000 0.460 235 G N 3.473 112.078 108.800 -0.325 0.000 2.420 235 G HA2 0.814 4.773 3.960 -0.000 0.000 0.331 235 G HA3 0.814 4.773 3.960 -0.000 0.000 0.331 235 G C -1.593 173.238 174.900 -0.116 0.000 1.168 235 G CA -0.474 44.432 45.100 -0.322 0.000 0.936 235 G HN 0.731 nan 8.290 nan 0.000 0.479 236 F N -1.343 118.453 119.950 -0.258 0.000 2.686 236 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 236 F C -1.593 174.220 175.800 0.022 0.000 1.128 236 F CA -2.553 55.294 58.000 -0.255 0.000 0.946 236 F CB 1.067 39.977 39.000 -0.150 0.000 1.336 236 F HN 0.380 nan 8.300 nan 0.000 0.457 237 W N 2.796 124.214 121.300 0.197 0.000 2.316 237 W HA 0.686 5.346 4.660 -0.000 0.000 0.321 237 W C -0.821 175.921 176.519 0.372 0.000 1.203 237 W CA -1.471 55.999 57.345 0.209 0.000 1.214 237 W CB 1.239 30.804 29.460 0.175 0.000 1.169 237 W HN 0.473 nan 8.180 nan 0.000 0.561 238 L N 3.657 125.141 121.223 0.436 0.000 2.334 238 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 238 L C 0.318 177.124 176.870 -0.106 0.000 1.014 238 L CA -1.000 53.946 54.840 0.176 0.000 0.815 238 L CB 1.750 43.842 42.059 0.055 0.000 1.268 238 L HN 0.260 nan 8.230 nan 0.000 0.428 239 M N 5.231 124.482 119.600 -0.582 0.000 2.211 239 M HA 0.311 4.790 4.480 -0.000 0.000 0.356 239 M C -2.275 173.826 176.300 -0.331 0.000 1.216 239 M CA -1.471 53.337 55.300 -0.820 0.000 1.134 239 M CB 1.321 33.278 32.600 -1.072 0.000 1.564 239 M HN 0.225 nan 8.290 nan 0.000 0.463 240 P HA 0.096 nan 4.420 nan 0.000 0.275 240 P C -1.509 175.738 177.300 -0.088 0.000 1.227 240 P CA -0.148 62.886 63.100 -0.110 0.000 0.781 240 P CB 0.502 32.161 31.700 -0.068 0.000 0.906 241 K N 4.511 124.880 120.400 -0.053 0.000 2.430 241 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 241 K C -1.650 174.961 176.600 0.019 0.000 1.063 241 K CA -1.028 55.248 56.287 -0.018 0.000 1.071 241 K CB -0.269 32.225 32.500 -0.009 0.000 0.899 241 K HN 0.396 nan 8.250 nan 0.000 0.473 242 P HA 0.133 nan 4.420 nan 0.000 0.282 242 P C -2.188 175.171 177.300 0.098 0.000 1.249 242 P CA -1.399 61.763 63.100 0.103 0.000 0.806 242 P CB 1.024 32.846 31.700 0.203 0.000 0.984 243 P HA -0.097 nan 4.420 nan 0.000 0.216 243 P C 0.614 177.961 177.300 0.078 0.000 1.150 243 P CA 1.237 64.376 63.100 0.064 0.000 0.837 243 P CB 0.206 31.935 31.700 0.048 0.000 0.786 244 V N -1.390 118.582 119.914 0.096 0.000 2.709 244 V HA 0.653 4.772 4.120 -0.000 0.000 0.308 244 V C -1.711 174.467 176.094 0.141 0.000 1.062 244 V CA -1.380 60.975 62.300 0.091 0.000 0.901 244 V CB 2.199 34.041 31.823 0.031 0.000 1.003 244 V HN -0.039 nan 8.190 nan 0.000 0.425 245 F N 5.880 125.796 119.950 -0.057 0.000 2.477 245 F HA 0.652 5.178 4.527 -0.000 0.000 0.335 245 F C -0.317 175.391 175.800 -0.153 0.000 1.130 245 F CA -0.545 57.361 58.000 -0.156 0.000 0.948 245 F CB 1.399 40.332 39.000 -0.112 0.000 1.154 245 F HN 0.584 nan 8.300 nan 0.000 0.439 246 K N 9.153 129.119 120.400 -0.722 0.000 2.527 246 K HA 0.396 4.716 4.320 -0.000 0.000 0.240 246 K C -2.976 173.243 176.600 -0.635 0.000 0.989 246 K CA -2.022 53.886 56.287 -0.632 0.000 0.985 246 K CB 1.527 33.791 32.500 -0.393 0.000 1.221 246 K HN 0.349 nan 8.250 nan 0.000 0.458 247 P HA 0.311 nan 4.420 nan 0.000 0.286 247 P C -0.972 176.418 177.300 0.150 0.000 1.261 247 P CA -0.376 62.500 63.100 -0.374 0.000 0.821 247 P CB 0.596 32.017 31.700 -0.464 0.000 1.013 248 F N -1.670 118.257 119.950 -0.039 0.000 2.686 248 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 248 F C -1.339 174.504 175.800 0.071 0.000 1.128 248 F CA -1.209 56.898 58.000 0.179 0.000 0.946 248 F CB 1.878 41.025 39.000 0.246 0.000 1.336 248 F HN 0.303 nan 8.300 nan 0.000 0.457 249 E N 1.067 121.446 120.200 0.300 0.000 2.343 249 E HA 0.717 5.067 4.350 -0.000 0.000 0.270 249 E C -2.127 174.449 176.600 -0.041 0.000 0.895 249 E CA -1.104 55.195 56.400 -0.168 0.000 0.767 249 E CB 2.898 32.437 29.700 -0.268 0.000 1.248 249 E HN 0.672 nan 8.360 nan 0.000 0.440 250 V N 4.918 124.697 119.914 -0.224 0.000 2.447 250 V HA 0.353 4.473 4.120 -0.000 0.000 0.292 250 V C -0.237 175.668 176.094 -0.314 0.000 1.021 250 V CA -0.613 61.486 62.300 -0.335 0.000 0.850 250 V CB 1.150 32.623 31.823 -0.584 0.000 1.005 250 V HN 0.627 nan 8.190 nan 0.000 0.426 251 I N 5.159 125.530 120.570 -0.332 0.000 2.342 251 I HA 0.449 4.618 4.170 -0.000 0.000 0.291 251 I C -0.667 175.275 176.117 -0.291 0.000 1.010 251 I CA 0.046 61.242 61.300 -0.174 0.000 1.308 251 I CB 0.828 38.769 38.000 -0.099 0.000 1.400 251 I HN 0.397 nan 8.210 nan 0.000 0.488 252 F N 4.139 124.117 119.950 0.047 0.000 2.480 252 F HA 0.300 4.826 4.527 -0.000 0.000 0.329 252 F C 1.154 177.011 175.800 0.095 0.000 1.091 252 F CA -0.497 57.557 58.000 0.089 0.000 0.972 252 F CB 1.645 40.744 39.000 0.164 0.000 1.150 252 F HN 0.387 nan 8.300 nan 0.000 0.467 253 E N 0.300 120.653 120.200 0.255 0.000 2.086 253 E HA -0.012 4.337 4.350 -0.000 0.000 0.190 253 E C -0.179 176.511 176.600 0.151 0.000 0.975 253 E CA 0.964 57.458 56.400 0.156 0.000 0.813 253 E CB 0.141 29.902 29.700 0.101 0.000 0.768 253 E HN 0.450 nan 8.360 nan 0.000 0.457 254 D N -0.121 120.399 120.400 0.200 0.000 2.229 254 D HA 0.032 4.671 4.640 -0.000 0.000 0.249 254 D C 0.462 176.907 176.300 0.241 0.000 1.027 254 D CA -0.125 53.978 54.000 0.171 0.000 0.923 254 D CB 1.478 42.367 40.800 0.148 0.000 1.174 254 D HN 0.068 nan 8.370 nan 0.000 0.443 255 E N 1.095 121.402 120.200 0.178 0.000 2.204 255 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 255 E C 1.459 178.331 176.600 0.453 0.000 0.989 255 E CA 0.448 57.010 56.400 0.269 0.000 0.824 255 E CB 0.177 29.944 29.700 0.112 0.000 0.756 255 E HN 0.498 nan 8.360 nan 0.000 0.477 256 A N 0.598 123.563 122.820 0.242 0.000 2.238 256 A HA -0.059 4.261 4.320 -0.000 0.000 0.208 256 A C 1.173 178.810 177.584 0.089 0.000 1.177 256 A CA 0.567 52.691 52.037 0.144 0.000 0.804 256 A CB 0.053 19.105 19.000 0.088 0.000 0.823 256 A HN 0.132 nan 8.150 nan 0.000 0.482 257 D N -0.304 120.182 120.400 0.144 0.000 2.348 257 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 257 D C 1.506 177.659 176.300 -0.245 0.000 0.970 257 D CA 0.340 54.349 54.000 0.015 0.000 0.889 257 D CB -0.164 40.712 40.800 0.127 0.000 0.912 257 D HN 0.428 nan 8.370 nan 0.000 0.524 258 I N 0.589 120.946 120.570 -0.355 0.000 2.248 258 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 258 I C 2.014 177.809 176.117 -0.537 0.000 1.107 258 I CA 1.069 61.916 61.300 -0.754 0.000 1.373 258 I CB -0.085 37.312 38.000 -1.006 0.000 1.055 258 I HN -0.157 nan 8.210 nan 0.000 0.418 259 V N 0.127 119.844 119.914 -0.328 0.000 2.295 259 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 259 V C 2.343 178.302 176.094 -0.225 0.000 1.049 259 V CA 2.270 64.419 62.300 -0.250 0.000 1.024 259 V CB -0.906 30.826 31.823 -0.152 0.000 0.648 259 V HN 0.461 nan 8.190 nan 0.000 0.447 260 E N -0.348 119.735 120.200 -0.195 0.000 2.216 260 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 260 E C 2.129 178.624 176.600 -0.175 0.000 0.988 260 E CA 0.731 57.045 56.400 -0.143 0.000 0.834 260 E CB -0.070 29.590 29.700 -0.067 0.000 0.772 260 E HN 0.589 nan 8.360 nan 0.000 0.479 261 I N 0.326 120.700 120.570 -0.326 0.000 2.163 261 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 261 I C 2.245 178.218 176.117 -0.241 0.000 1.081 261 I CA 0.776 61.857 61.300 -0.365 0.000 1.353 261 I CB -0.257 37.303 38.000 -0.734 0.000 1.054 261 I HN -0.018 nan 8.210 nan 0.000 0.407 262 V N 0.854 120.569 119.914 -0.333 0.000 2.295 262 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 262 V C 1.993 177.972 176.094 -0.192 0.000 1.049 262 V CA 2.049 64.174 62.300 -0.293 0.000 1.024 262 V CB -0.699 30.877 31.823 -0.411 0.000 0.648 262 V HN 0.381 nan 8.190 nan 0.000 0.447 263 D N 0.230 120.523 120.400 -0.178 0.000 2.219 263 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 263 D C 2.051 178.285 176.300 -0.110 0.000 0.970 263 D CA 1.450 55.372 54.000 -0.130 0.000 0.851 263 D CB -0.151 40.578 40.800 -0.118 0.000 0.943 263 D HN 0.470 nan 8.370 nan 0.000 0.488 264 A N -0.010 122.743 122.820 -0.112 0.000 1.984 264 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 264 A C 1.984 179.486 177.584 -0.135 0.000 1.173 264 A CA 0.305 52.266 52.037 -0.126 0.000 0.673 264 A CB -0.285 18.640 19.000 -0.126 0.000 0.830 264 A HN 0.214 nan 8.150 nan 0.000 0.453 265 L N -0.161 121.014 121.223 -0.080 0.000 2.179 265 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 265 L C 2.296 179.145 176.870 -0.034 0.000 1.096 265 L CA 1.751 56.575 54.840 -0.026 0.000 0.779 265 L CB -0.543 41.529 42.059 0.023 0.000 0.922 265 L HN 0.446 nan 8.230 nan 0.000 0.443 266 R N -0.048 120.416 120.500 -0.060 0.000 2.094 266 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 266 R C -0.529 175.749 176.300 -0.037 0.000 1.137 266 R CA 2.270 58.339 56.100 -0.051 0.000 0.943 266 R CB -1.406 28.854 30.300 -0.067 0.000 0.850 266 R HN 0.302 nan 8.270 nan 0.000 0.433 267 P HA -0.100 nan 4.420 nan 0.000 0.222 267 P C 0.829 178.115 177.300 -0.023 0.000 1.147 267 P CA 1.118 64.196 63.100 -0.038 0.000 0.790 267 P CB 0.041 31.709 31.700 -0.053 0.000 0.780 268 L N -1.670 119.540 121.223 -0.022 0.000 2.179 268 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 268 L C 2.528 179.424 176.870 0.043 0.000 1.096 268 L CA 0.919 55.764 54.840 0.010 0.000 0.779 268 L CB -0.386 41.681 42.059 0.013 0.000 0.922 268 L HN -0.124 nan 8.230 nan 0.000 0.443 269 R N -0.314 120.207 120.500 0.034 0.000 2.075 269 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 269 R C 2.113 178.432 176.300 0.030 0.000 1.114 269 R CA 1.100 57.226 56.100 0.042 0.000 0.972 269 R CB -0.416 29.901 30.300 0.028 0.000 0.869 269 R HN 0.315 nan 8.270 nan 0.000 0.437 270 M N 0.871 120.479 119.600 0.014 0.000 2.175 270 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 270 M C 1.780 178.090 176.300 0.016 0.000 1.063 270 M CA 1.889 57.195 55.300 0.010 0.000 1.119 270 M CB 0.027 32.626 32.600 -0.002 0.000 1.377 270 M HN 0.083 nan 8.290 nan 0.000 0.415 271 S N -1.033 114.678 115.700 0.018 0.000 2.562 271 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 271 S C 0.825 175.447 174.600 0.038 0.000 0.975 271 S CA 0.629 58.842 58.200 0.022 0.000 0.918 271 S CB -0.252 62.956 63.200 0.015 0.000 0.772 271 S HN 0.672 nan 8.310 nan 0.000 0.531 272 N N 0.123 118.852 118.700 0.048 0.000 2.782 272 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 272 N C 0.603 176.170 175.510 0.095 0.000 1.101 272 N CA 1.162 54.254 53.050 0.069 0.000 0.764 272 N CB -2.098 36.424 38.487 0.059 0.000 1.122 272 N HN 0.492 nan 8.380 nan 0.000 0.561 273 T N -0.331 114.278 114.554 0.092 0.000 2.737 273 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 273 T C 0.971 175.777 174.700 0.176 0.000 1.038 273 T CA 1.053 63.221 62.100 0.113 0.000 1.144 273 T CB 0.113 69.028 68.868 0.078 0.000 0.866 273 T HN 0.293 nan 8.240 nan 0.000 0.434 274 I N 3.344 124.024 120.570 0.184 0.000 2.306 274 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 274 I C -1.609 174.626 176.117 0.197 0.000 1.036 274 I CA -2.058 59.391 61.300 0.248 0.000 1.221 274 I CB 1.994 40.148 38.000 0.257 0.000 1.385 274 I HN 0.040 nan 8.210 nan 0.000 0.472 275 P HA -0.011 nan 4.420 nan 0.000 0.251 275 P C -0.305 177.060 177.300 0.108 0.000 1.223 275 P CA 0.441 63.629 63.100 0.147 0.000 0.796 275 P CB 0.098 31.877 31.700 0.131 0.000 1.068 276 N N -0.389 118.417 118.700 0.177 0.000 2.477 276 N HA 0.082 4.822 4.740 -0.000 0.000 0.284 276 N C -0.626 174.942 175.510 0.097 0.000 1.182 276 N CA -0.564 52.567 53.050 0.135 0.000 0.949 276 N CB 0.311 38.963 38.487 0.275 0.000 1.204 276 N HN -0.305 nan 8.380 nan 0.000 0.526 277 S N 0.266 115.994 115.700 0.047 0.000 2.457 277 S HA 0.125 4.595 4.470 -0.000 0.000 0.294 277 S C 0.239 174.893 174.600 0.090 0.000 1.201 277 S CA -0.681 57.527 58.200 0.014 0.000 1.112 277 S CB -0.361 62.770 63.200 -0.115 0.000 1.018 277 S HN 0.376 nan 8.310 nan 0.000 0.511 278 V N 4.922 124.878 119.914 0.071 0.000 2.614 278 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 278 V C 0.381 176.517 176.094 0.070 0.000 1.049 278 V CA -0.375 61.964 62.300 0.065 0.000 1.038 278 V CB 1.416 33.268 31.823 0.050 0.000 0.980 278 V HN 0.570 nan 8.190 nan 0.000 0.481 279 V N 6.435 126.387 119.914 0.063 0.000 2.417 279 V HA 0.464 4.583 4.120 -0.000 0.000 0.291 279 V C -0.108 176.038 176.094 0.087 0.000 1.024 279 V CA -0.352 61.972 62.300 0.040 0.000 0.861 279 V CB 1.721 33.498 31.823 -0.077 0.000 0.985 279 V HN 0.675 nan 8.190 nan 0.000 0.436 280 I N 5.243 125.879 120.570 0.110 0.000 2.460 280 I HA 0.519 4.688 4.170 -0.000 0.000 0.277 280 I C 0.483 176.781 176.117 0.301 0.000 1.057 280 I CA -0.291 61.127 61.300 0.197 0.000 1.179 280 I CB 1.268 39.330 38.000 0.104 0.000 1.329 280 I HN 0.631 nan 8.210 nan 0.000 0.478 281 A N 4.592 127.559 122.820 0.246 0.000 2.331 281 A HA 0.592 4.912 4.320 -0.000 0.000 0.283 281 A C 0.600 178.349 177.584 0.275 0.000 1.142 281 A CA -0.378 51.745 52.037 0.144 0.000 0.812 281 A CB 0.564 19.587 19.000 0.039 0.000 1.074 281 A HN 0.715 nan 8.150 nan 0.000 0.497 282 S N 1.461 117.259 115.700 0.164 0.000 2.600 282 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 282 S C 1.331 175.896 174.600 -0.059 0.000 1.325 282 S CA 0.454 58.570 58.200 -0.140 0.000 1.002 282 S CB 0.744 63.830 63.200 -0.190 0.000 0.921 282 S HN 1.165 nan 8.310 nan 0.000 0.554 283 T N 0.605 115.056 114.554 -0.172 0.000 2.720 283 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 283 T C 1.570 176.194 174.700 -0.127 0.000 1.037 283 T CA 1.484 63.520 62.100 -0.105 0.000 1.144 283 T CB -0.617 68.175 68.868 -0.126 0.000 0.864 283 T HN 0.434 nan 8.240 nan 0.000 0.444 284 L N 0.149 121.253 121.223 -0.199 0.000 2.156 284 L HA 0.161 4.500 4.340 -0.000 0.000 0.208 284 L C 2.188 178.827 176.870 -0.384 0.000 1.095 284 L CA 1.176 55.749 54.840 -0.445 0.000 0.770 284 L CB -1.093 40.682 42.059 -0.472 0.000 0.914 284 L HN 0.548 nan 8.230 nan 0.000 0.439 285 W N 0.666 121.794 121.300 -0.286 0.000 2.407 285 W HA -0.204 4.456 4.660 -0.000 0.000 0.305 285 W C 2.336 178.802 176.519 -0.090 0.000 1.196 285 W CA 1.592 58.836 57.345 -0.168 0.000 1.311 285 W CB -0.121 29.294 29.460 -0.076 0.000 1.135 285 W HN 0.268 nan 8.180 nan 0.000 0.514 286 E N 0.735 121.103 120.200 0.280 0.000 2.085 286 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 286 E C 2.309 178.979 176.600 0.116 0.000 0.994 286 E CA 2.473 59.018 56.400 0.242 0.000 0.801 286 E CB -0.635 29.186 29.700 0.202 0.000 0.743 286 E HN 0.117 nan 8.360 nan 0.000 0.453 287 A N 0.176 122.994 122.820 -0.003 0.000 1.865 287 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 287 A C 2.521 180.133 177.584 0.045 0.000 1.191 287 A CA 1.939 53.971 52.037 -0.008 0.000 0.623 287 A CB -1.499 17.417 19.000 -0.141 0.000 0.826 287 A HN 0.437 nan 8.150 nan 0.000 0.444 288 G N -0.146 108.605 108.800 -0.082 0.000 2.442 288 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 288 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 288 G C 1.911 176.830 174.900 0.032 0.000 1.141 288 G CA 1.865 46.963 45.100 -0.003 0.000 0.763 288 G HN 0.915 nan 8.290 nan 0.000 0.554 289 S N 0.371 116.059 115.700 -0.020 0.000 2.453 289 S HA 0.354 4.824 4.470 -0.000 0.000 0.231 289 S C 2.191 176.758 174.600 -0.056 0.000 1.005 289 S CA 1.058 59.242 58.200 -0.026 0.000 0.949 289 S CB 0.006 63.250 63.200 0.073 0.000 0.774 289 S HN 0.542 nan 8.310 nan 0.000 0.510 290 A N 0.562 123.393 122.820 0.017 0.000 2.275 290 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 290 A C 0.457 178.023 177.584 -0.030 0.000 1.201 290 A CA 0.048 52.053 52.037 -0.054 0.000 0.843 290 A CB -0.916 18.122 19.000 0.064 0.000 0.873 290 A HN 0.766 nan 8.150 nan 0.000 0.492 291 H N -1.730 117.367 119.070 0.046 0.000 2.931 291 H HA -0.114 4.442 4.556 -0.000 0.000 0.290 291 H C -0.753 174.643 175.328 0.114 0.000 1.264 291 H CA 0.045 56.128 56.048 0.058 0.000 1.140 291 H CB -2.046 27.730 29.762 0.022 0.000 1.343 291 H HN 0.412 nan 8.280 nan 0.000 0.403 292 L N 1.802 123.203 121.223 0.297 0.000 2.289 292 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 292 L C 1.139 178.250 176.870 0.402 0.000 1.049 292 L CA -0.374 54.667 54.840 0.335 0.000 0.804 292 L CB 1.449 43.738 42.059 0.383 0.000 1.195 292 L HN 0.215 nan 8.230 nan 0.000 0.428 293 T N -1.393 113.295 114.554 0.223 0.000 2.944 293 T HA 0.311 4.660 4.350 -0.000 0.000 0.284 293 T C 0.846 175.355 174.700 -0.319 0.000 1.010 293 T CA -0.792 61.294 62.100 -0.023 0.000 1.025 293 T CB 2.166 70.987 68.868 -0.078 0.000 1.079 293 T HN 0.600 nan 8.240 nan 0.000 0.516 294 R N 0.341 120.281 120.500 -0.934 0.000 2.090 294 R HA 0.034 4.373 4.340 -0.000 0.000 0.228 294 R C 2.477 178.580 176.300 -0.328 0.000 1.110 294 R CA 1.185 56.698 56.100 -0.978 0.000 0.973 294 R CB -0.889 28.692 30.300 -1.198 0.000 0.869 294 R HN 0.833 nan 8.270 nan 0.000 0.440 295 A N 1.432 124.091 122.820 -0.270 0.000 2.076 295 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 295 A C 1.775 179.292 177.584 -0.112 0.000 1.160 295 A CA 1.510 53.453 52.037 -0.156 0.000 0.653 295 A CB -0.395 18.520 19.000 -0.142 0.000 0.801 295 A HN 0.672 nan 8.150 nan 0.000 0.455 296 Q N -3.073 116.667 119.800 -0.100 0.000 2.280 296 Q HA 0.169 4.508 4.340 -0.000 0.000 0.202 296 Q C 0.588 176.369 176.000 -0.364 0.000 0.903 296 Q CA 0.530 56.225 55.803 -0.180 0.000 0.948 296 Q CB -0.206 28.435 28.738 -0.162 0.000 1.058 296 Q HN 0.723 nan 8.270 nan 0.000 0.493 297 Y N -0.575 119.699 120.300 -0.044 0.000 2.550 297 Y HA 0.273 4.823 4.550 -0.000 0.000 0.275 297 Y C 0.299 176.187 175.900 -0.019 0.000 1.148 297 Y CA 0.189 58.285 58.100 -0.005 0.000 1.200 297 Y CB 2.154 40.643 38.460 0.048 0.000 1.299 297 Y HN 0.101 nan 8.280 nan 0.000 0.509 298 T N -0.949 113.649 114.554 0.072 0.000 3.087 298 T HA 0.299 4.649 4.350 -0.000 0.000 0.351 298 T C -0.070 174.607 174.700 -0.038 0.000 1.520 298 T CA 0.066 62.178 62.100 0.019 0.000 1.111 298 T CB 1.002 69.893 68.868 0.039 0.000 1.353 298 T HN 0.091 nan 8.240 nan 0.000 0.481 299 T N 0.176 114.705 114.554 -0.041 0.000 3.040 299 T HA 0.357 4.707 4.350 -0.000 0.000 0.266 299 T C 0.427 175.097 174.700 -0.049 0.000 1.005 299 T CA -0.316 61.751 62.100 -0.055 0.000 0.906 299 T CB 0.267 69.104 68.868 -0.051 0.000 1.082 299 T HN 0.498 nan 8.240 nan 0.000 0.531 300 E N 4.087 124.261 120.200 -0.044 0.000 2.384 300 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 300 E C -1.966 174.600 176.600 -0.056 0.000 1.012 300 E CA -1.672 54.699 56.400 -0.048 0.000 0.901 300 E CB 0.472 30.141 29.700 -0.051 0.000 0.967 300 E HN 0.245 nan 8.360 nan 0.000 0.435 301 P HA 0.277 nan 4.420 nan 0.000 0.272 301 P C 0.251 177.513 177.300 -0.062 0.000 1.240 301 P CA 0.138 63.213 63.100 -0.041 0.000 0.791 301 P CB 0.659 32.344 31.700 -0.026 0.000 0.978 302 G N 0.125 108.909 108.800 -0.027 0.000 2.660 302 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 302 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 302 G C -0.063 174.822 174.900 -0.026 0.000 1.345 302 G CA -0.072 45.014 45.100 -0.024 0.000 0.877 302 G HN 1.102 nan 8.290 nan 0.000 0.549 303 H N -0.778 118.272 119.070 -0.033 0.000 2.730 303 H HA 0.481 5.037 4.556 -0.000 0.000 0.376 303 H C 0.185 175.491 175.328 -0.036 0.000 1.299 303 H CA 0.718 56.729 56.048 -0.062 0.000 1.447 303 H CB -0.020 29.530 29.762 -0.354 0.000 1.493 303 H HN 0.500 nan 8.280 nan 0.000 0.619 304 T N 4.016 118.671 114.554 0.169 0.000 2.727 304 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 304 T C -2.218 172.584 174.700 0.170 0.000 0.915 304 T CA -0.911 61.284 62.100 0.159 0.000 1.066 304 T CB 0.504 69.574 68.868 0.337 0.000 0.891 304 T HN 0.464 nan 8.240 nan 0.000 0.516 305 P HA 0.118 nan 4.420 nan 0.000 0.268 305 P C 0.283 177.662 177.300 0.132 0.000 1.208 305 P CA -0.204 62.953 63.100 0.094 0.000 0.777 305 P CB 0.546 32.252 31.700 0.010 0.000 0.875 306 D N -0.096 120.392 120.400 0.146 0.000 2.221 306 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 306 D C 1.804 178.151 176.300 0.079 0.000 0.982 306 D CA 1.798 55.867 54.000 0.114 0.000 0.857 306 D CB -0.179 40.687 40.800 0.111 0.000 0.934 306 D HN 0.366 nan 8.370 nan 0.000 0.475 307 S N -0.161 115.583 115.700 0.073 0.000 2.368 307 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 307 S C 2.090 176.727 174.600 0.061 0.000 1.029 307 S CA 0.845 59.082 58.200 0.061 0.000 0.988 307 S CB -0.546 62.688 63.200 0.055 0.000 0.838 307 S HN 0.238 nan 8.310 nan 0.000 0.462 308 V N 1.018 120.974 119.914 0.069 0.000 3.129 308 V HA 0.212 4.332 4.120 -0.000 0.000 0.259 308 V C 1.806 177.907 176.094 0.012 0.000 1.116 308 V CA 0.863 63.207 62.300 0.074 0.000 1.127 308 V CB -0.586 31.305 31.823 0.114 0.000 0.742 308 V HN 0.589 nan 8.190 nan 0.000 0.474 309 I N -0.560 120.026 120.570 0.027 0.000 2.406 309 I HA -0.026 4.144 4.170 -0.000 0.000 0.249 309 I C 2.527 178.630 176.117 -0.023 0.000 1.122 309 I CA 0.804 62.099 61.300 -0.008 0.000 1.431 309 I CB -0.364 37.653 38.000 0.028 0.000 1.087 309 I HN 0.162 nan 8.210 nan 0.000 0.424 310 K N 0.530 120.936 120.400 0.010 0.000 2.148 310 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 310 K C 2.049 178.661 176.600 0.019 0.000 1.050 310 K CA 1.230 57.527 56.287 0.017 0.000 0.942 310 K CB -0.199 32.321 32.500 0.033 0.000 0.724 310 K HN 0.217 nan 8.250 nan 0.000 0.446 311 Q N 0.573 120.389 119.800 0.026 0.000 2.123 311 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 311 Q C 1.993 178.010 176.000 0.028 0.000 0.966 311 Q CA 1.286 57.124 55.803 0.059 0.000 0.845 311 Q CB -0.034 28.772 28.738 0.114 0.000 0.907 311 Q HN 0.187 nan 8.270 nan 0.000 0.439 312 M N -0.339 119.193 119.600 -0.113 0.000 2.159 312 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 312 M C 1.978 178.232 176.300 -0.076 0.000 1.063 312 M CA 1.638 56.782 55.300 -0.260 0.000 1.110 312 M CB 0.001 32.367 32.600 -0.389 0.000 1.374 312 M HN 0.319 nan 8.290 nan 0.000 0.411 313 Q N -0.398 119.381 119.800 -0.035 0.000 2.119 313 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 313 Q C 1.909 177.925 176.000 0.027 0.000 0.972 313 Q CA 1.213 57.017 55.803 0.000 0.000 0.847 313 Q CB 0.030 28.770 28.738 0.002 0.000 0.903 313 Q HN 0.495 nan 8.270 nan 0.000 0.433 314 K N 0.479 120.902 120.400 0.037 0.000 2.031 314 K HA -0.121 4.198 4.320 -0.000 0.000 0.205 314 K C 1.564 178.203 176.600 0.065 0.000 1.049 314 K CA 1.324 57.641 56.287 0.049 0.000 0.939 314 K CB 0.068 32.600 32.500 0.054 0.000 0.717 314 K HN 0.139 nan 8.250 nan 0.000 0.438 315 D N -0.320 120.136 120.400 0.093 0.000 2.219 315 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 315 D C 1.735 178.102 176.300 0.110 0.000 0.970 315 D CA 1.287 55.361 54.000 0.123 0.000 0.851 315 D CB -0.008 40.922 40.800 0.217 0.000 0.943 315 D HN 0.161 nan 8.370 nan 0.000 0.488 316 T N -2.265 112.347 114.554 0.096 0.000 2.978 316 T HA 0.344 4.694 4.350 -0.000 0.000 0.248 316 T C 1.305 176.045 174.700 0.066 0.000 1.018 316 T CA 1.067 63.220 62.100 0.089 0.000 1.026 316 T CB 0.258 69.188 68.868 0.103 0.000 1.032 316 T HN 0.228 nan 8.240 nan 0.000 0.485 317 G N 1.616 110.447 108.800 0.052 0.000 2.157 317 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 317 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 317 G C 0.075 174.999 174.900 0.041 0.000 0.982 317 G CA 0.237 45.361 45.100 0.040 0.000 0.650 317 G HN 0.520 nan 8.290 nan 0.000 0.527 318 M N 0.531 120.159 119.600 0.047 0.000 2.228 318 M HA 0.524 5.004 4.480 -0.000 0.000 0.326 318 M C 1.271 177.594 176.300 0.038 0.000 1.122 318 M CA 0.775 56.106 55.300 0.053 0.000 1.161 318 M CB 0.835 33.467 32.600 0.053 0.000 1.437 318 M HN 0.264 nan 8.290 nan 0.000 0.465 319 G N -0.394 108.437 108.800 0.051 0.000 2.887 319 G HA2 0.611 4.571 3.960 -0.000 0.000 0.277 319 G HA3 0.611 4.571 3.960 -0.000 0.000 0.277 319 G C 0.364 175.272 174.900 0.013 0.000 1.346 319 G CA -0.210 44.925 45.100 0.058 0.000 1.058 319 G HN 0.814 nan 8.290 nan 0.000 0.535 320 A N -1.365 121.449 122.820 -0.010 0.000 1.968 320 A HA 0.216 4.535 4.320 -0.000 0.000 0.217 320 A C 0.288 177.576 177.584 -0.494 0.000 1.169 320 A CA 0.577 52.463 52.037 -0.251 0.000 0.638 320 A CB -0.239 18.625 19.000 -0.226 0.000 0.812 320 A HN 0.514 nan 8.150 nan 0.000 0.446 321 W N -0.235 121.166 121.300 0.168 0.000 2.781 321 W HA 0.469 5.128 4.660 -0.000 0.000 0.333 321 W C -1.087 175.555 176.519 0.204 0.000 1.047 321 W CA -0.737 56.706 57.345 0.164 0.000 1.236 321 W CB 1.211 30.720 29.460 0.082 0.000 1.394 321 W HN 0.027 nan 8.180 nan 0.000 0.466 322 N N 4.202 123.129 118.700 0.378 0.000 2.483 322 N HA 0.311 5.051 4.740 -0.000 0.000 0.267 322 N C -1.555 174.039 175.510 0.140 0.000 0.998 322 N CA -0.681 52.488 53.050 0.199 0.000 0.918 322 N CB 2.159 40.754 38.487 0.179 0.000 1.215 322 N HN 0.370 nan 8.380 nan 0.000 0.500 323 L N 2.180 123.423 121.223 0.035 0.000 2.289 323 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 323 L C -1.526 175.169 176.870 -0.293 0.000 1.049 323 L CA -0.583 54.249 54.840 -0.013 0.000 0.804 323 L CB 0.044 42.151 42.059 0.080 0.000 1.195 323 L HN 0.319 nan 8.230 nan 0.000 0.428 324 Y N 4.288 124.484 120.300 -0.174 0.000 2.328 324 Y HA 0.826 5.376 4.550 -0.000 0.000 0.336 324 Y C 0.354 176.031 175.900 -0.370 0.000 0.960 324 Y CA -0.112 57.792 58.100 -0.325 0.000 1.134 324 Y CB 1.875 40.133 38.460 -0.337 0.000 1.166 324 Y HN 1.013 nan 8.280 nan 0.000 0.464 325 A N 2.026 124.532 122.820 -0.524 0.000 2.475 325 A HA 1.017 5.336 4.320 -0.000 0.000 0.281 325 A C -1.443 175.899 177.584 -0.403 0.000 1.263 325 A CA -0.491 51.260 52.037 -0.476 0.000 0.776 325 A CB 1.492 20.114 19.000 -0.630 0.000 1.347 325 A HN 0.951 nan 8.150 nan 0.000 0.443 326 A N -0.622 122.182 122.820 -0.026 0.000 2.566 326 A HA 0.619 4.938 4.320 -0.000 0.000 0.297 326 A C -2.047 175.634 177.584 0.162 0.000 1.059 326 A CA -0.334 51.733 52.037 0.050 0.000 0.691 326 A CB 0.896 19.919 19.000 0.037 0.000 1.282 326 A HN 0.887 nan 8.150 nan 0.000 0.401 327 L N 1.841 123.071 121.223 0.011 0.000 2.317 327 L HA 0.726 5.065 4.340 -0.000 0.000 0.281 327 L C -0.795 176.000 176.870 -0.124 0.000 1.024 327 L CA -0.204 54.700 54.840 0.106 0.000 0.810 327 L CB 0.790 42.944 42.059 0.158 0.000 1.240 327 L HN 0.692 nan 8.230 nan 0.000 0.427 328 Y N 1.019 121.434 120.300 0.192 0.000 2.570 328 Y HA 0.850 5.400 4.550 -0.000 0.000 0.345 328 Y C 0.768 176.741 175.900 0.122 0.000 1.014 328 Y CA -0.404 57.805 58.100 0.182 0.000 1.063 328 Y CB 2.364 40.925 38.460 0.170 0.000 1.272 328 Y HN 0.738 nan 8.280 nan 0.000 0.477 329 G N 0.095 109.048 108.800 0.255 0.000 2.270 329 G HA2 0.176 4.136 3.960 -0.000 0.000 0.268 329 G HA3 0.176 4.136 3.960 -0.000 0.000 0.268 329 G C -0.764 174.201 174.900 0.109 0.000 1.312 329 G CA -0.609 44.586 45.100 0.158 0.000 1.050 329 G HN 0.862 nan 8.290 nan 0.000 0.474 330 T N -1.851 112.751 114.554 0.080 0.000 2.874 330 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 330 T C 1.284 176.012 174.700 0.048 0.000 0.994 330 T CA 0.830 62.964 62.100 0.056 0.000 1.015 330 T CB 1.714 70.609 68.868 0.045 0.000 1.028 330 T HN 0.800 nan 8.240 nan 0.000 0.523 331 Q N 0.441 120.260 119.800 0.032 0.000 2.096 331 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 331 Q C 1.924 177.939 176.000 0.025 0.000 0.982 331 Q CA 2.060 57.874 55.803 0.019 0.000 0.850 331 Q CB -0.505 28.238 28.738 0.009 0.000 0.901 331 Q HN 0.862 nan 8.270 nan 0.000 0.422 332 E N -0.405 119.813 120.200 0.030 0.000 2.152 332 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 332 E C 1.973 178.600 176.600 0.046 0.000 0.983 332 E CA 1.052 57.472 56.400 0.034 0.000 0.818 332 E CB -0.100 29.617 29.700 0.029 0.000 0.758 332 E HN 0.448 nan 8.360 nan 0.000 0.467 333 Q N -0.034 119.798 119.800 0.053 0.000 2.079 333 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 333 Q C 2.151 178.202 176.000 0.084 0.000 0.974 333 Q CA 1.281 57.125 55.803 0.068 0.000 0.840 333 Q CB 0.082 28.866 28.738 0.076 0.000 0.898 333 Q HN 0.164 nan 8.270 nan 0.000 0.430 334 V N 1.341 121.302 119.914 0.079 0.000 2.358 334 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 334 V C 1.495 177.652 176.094 0.105 0.000 1.047 334 V CA 1.803 64.152 62.300 0.082 0.000 1.035 334 V CB -0.438 31.401 31.823 0.027 0.000 0.658 334 V HN 0.338 nan 8.190 nan 0.000 0.452 335 D N 0.397 120.846 120.400 0.081 0.000 2.144 335 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 335 D C 2.187 178.562 176.300 0.125 0.000 0.984 335 D CA 1.793 55.857 54.000 0.107 0.000 0.834 335 D CB -0.267 40.571 40.800 0.063 0.000 0.955 335 D HN 0.521 nan 8.370 nan 0.000 0.465 336 V N -0.514 119.453 119.914 0.089 0.000 2.591 336 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 336 V C 1.685 177.819 176.094 0.068 0.000 1.053 336 V CA 1.246 63.585 62.300 0.065 0.000 1.068 336 V CB -0.382 31.468 31.823 0.045 0.000 0.689 336 V HN -0.084 nan 8.190 nan 0.000 0.462 337 N N -0.263 118.498 118.700 0.102 0.000 2.270 337 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 337 N C 1.464 177.046 175.510 0.120 0.000 1.016 337 N CA 1.781 54.896 53.050 0.108 0.000 0.870 337 N CB -0.497 38.076 38.487 0.144 0.000 0.979 337 N HN 0.835 nan 8.380 nan 0.000 0.431 338 W N 1.956 123.226 121.300 -0.052 0.000 2.388 338 W HA -0.057 4.603 4.660 -0.000 0.000 0.294 338 W C 1.634 178.098 176.519 -0.092 0.000 1.212 338 W CA 0.742 58.019 57.345 -0.113 0.000 1.271 338 W CB 0.122 29.507 29.460 -0.126 0.000 1.126 338 W HN -0.025 nan 8.180 nan 0.000 0.535 339 K N 0.952 121.313 120.400 -0.066 0.000 2.097 339 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 339 K C 1.872 178.365 176.600 -0.179 0.000 1.050 339 K CA 1.318 57.519 56.287 -0.144 0.000 0.938 339 K CB -0.558 31.922 32.500 -0.033 0.000 0.718 339 K HN 0.293 nan 8.250 nan 0.000 0.442 340 I N 0.311 120.806 120.570 -0.124 0.000 2.286 340 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 340 I C 2.231 178.238 176.117 -0.183 0.000 1.104 340 I CA 0.612 61.842 61.300 -0.118 0.000 1.397 340 I CB -0.137 37.830 38.000 -0.056 0.000 1.072 340 I HN -0.153 nan 8.210 nan 0.000 0.417 341 V N 0.239 120.025 119.914 -0.213 0.000 2.307 341 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 341 V C 2.508 178.405 176.094 -0.328 0.000 1.045 341 V CA 2.370 64.527 62.300 -0.238 0.000 1.024 341 V CB -0.870 30.858 31.823 -0.159 0.000 0.651 341 V HN 0.434 nan 8.190 nan 0.000 0.449 342 T N -0.290 113.928 114.554 -0.560 0.000 2.720 342 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 342 T C 1.647 176.195 174.700 -0.253 0.000 1.037 342 T CA 1.818 63.609 62.100 -0.514 0.000 1.144 342 T CB -0.379 68.032 68.868 -0.762 0.000 0.864 342 T HN 0.486 nan 8.240 nan 0.000 0.444 343 D N 0.516 120.775 120.400 -0.235 0.000 2.144 343 D HA -0.031 4.608 4.640 -0.000 0.000 0.200 343 D C 2.192 178.394 176.300 -0.163 0.000 0.978 343 D CA 0.508 54.411 54.000 -0.161 0.000 0.833 343 D CB -0.449 40.269 40.800 -0.136 0.000 0.961 343 D HN 0.215 nan 8.370 nan 0.000 0.470 344 V N 0.535 120.300 119.914 -0.248 0.000 2.343 344 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 344 V C 2.041 177.928 176.094 -0.344 0.000 1.051 344 V CA 1.279 63.374 62.300 -0.340 0.000 1.036 344 V CB -0.483 31.040 31.823 -0.501 0.000 0.654 344 V HN 0.071 nan 8.190 nan 0.000 0.451 345 F N 0.364 120.274 119.950 -0.067 0.000 2.259 345 F HA -0.006 4.520 4.527 -0.000 0.000 0.298 345 F C 2.312 178.081 175.800 -0.052 0.000 1.088 345 F CA 1.412 59.391 58.000 -0.036 0.000 1.358 345 F CB -0.479 38.487 39.000 -0.056 0.000 1.040 345 F HN 0.060 nan 8.300 nan 0.000 0.505 346 K N 0.660 121.093 120.400 0.057 0.000 2.057 346 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 346 K C 2.164 178.768 176.600 0.007 0.000 1.050 346 K CA 1.103 57.398 56.287 0.012 0.000 0.935 346 K CB -0.083 32.397 32.500 -0.033 0.000 0.715 346 K HN 0.011 nan 8.250 nan 0.000 0.439 347 K N 0.845 121.233 120.400 -0.020 0.000 2.280 347 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 347 K C 2.041 178.642 176.600 0.001 0.000 1.047 347 K CA 0.716 56.989 56.287 -0.023 0.000 0.942 347 K CB 0.003 32.471 32.500 -0.054 0.000 0.739 347 K HN 0.283 nan 8.250 nan 0.000 0.457 348 L N -0.400 120.843 121.223 0.034 0.000 2.131 348 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 348 L C 1.008 177.930 176.870 0.087 0.000 1.087 348 L CA 1.066 55.953 54.840 0.078 0.000 0.767 348 L CB -0.226 41.939 42.059 0.177 0.000 0.917 348 L HN 0.457 nan 8.230 nan 0.000 0.441 349 G N 1.077 109.926 108.800 0.081 0.000 2.198 349 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 349 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 349 G C -0.018 174.930 174.900 0.079 0.000 1.042 349 G CA 0.300 45.436 45.100 0.060 0.000 0.791 349 G HN 0.383 nan 8.290 nan 0.000 0.502 350 K N -0.938 119.531 120.400 0.115 0.000 2.527 350 K HA 0.626 4.946 4.320 -0.000 0.000 0.260 350 K C 0.302 176.874 176.600 -0.046 0.000 0.937 350 K CA -0.176 56.189 56.287 0.129 0.000 0.826 350 K CB 2.195 34.884 32.500 0.314 0.000 1.359 350 K HN 1.674 nan 8.250 nan 0.000 0.434 351 G N 2.003 110.645 108.800 -0.264 0.000 2.850 351 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 351 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 351 G C -0.945 173.678 174.900 -0.461 0.000 1.164 351 G CA -0.563 44.094 45.100 -0.738 0.000 0.826 351 G HN 0.606 nan 8.290 nan 0.000 0.586 352 R N 1.508 121.776 120.500 -0.386 0.000 2.297 352 R HA 0.599 4.938 4.340 -0.000 0.000 0.308 352 R C 0.467 176.625 176.300 -0.237 0.000 1.029 352 R CA -0.871 55.092 56.100 -0.229 0.000 0.929 352 R CB 0.430 30.645 30.300 -0.142 0.000 1.046 352 R HN 0.481 nan 8.270 nan 0.000 0.461 353 I N 5.388 125.870 120.570 -0.146 0.000 2.315 353 I HA 0.189 4.358 4.170 -0.000 0.000 0.291 353 I C -0.269 175.863 176.117 0.025 0.000 1.006 353 I CA -0.688 60.579 61.300 -0.056 0.000 1.265 353 I CB 1.696 39.684 38.000 -0.019 0.000 1.387 353 I HN 0.352 nan 8.210 nan 0.000 0.475 354 V N 6.373 126.331 119.914 0.074 0.000 2.487 354 V HA 0.617 4.736 4.120 -0.000 0.000 0.298 354 V C 0.131 176.289 176.094 0.107 0.000 1.028 354 V CA -0.031 62.292 62.300 0.038 0.000 0.860 354 V CB 1.902 33.709 31.823 -0.026 0.000 0.991 354 V HN 0.876 nan 8.190 nan 0.000 0.427 355 T N 2.139 116.668 114.554 -0.042 0.000 2.910 355 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 355 T C 0.837 175.302 174.700 -0.392 0.000 0.989 355 T CA 0.215 62.262 62.100 -0.088 0.000 0.968 355 T CB 1.417 70.204 68.868 -0.134 0.000 1.135 355 T HN 0.758 nan 8.240 nan 0.000 0.562 356 Q N -0.143 119.516 119.800 -0.234 0.000 2.226 356 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 356 Q C 1.851 177.706 176.000 -0.241 0.000 0.975 356 Q CA 1.355 57.014 55.803 -0.240 0.000 0.866 356 Q CB 0.018 28.747 28.738 -0.014 0.000 0.915 356 Q HN 0.727 nan 8.270 nan 0.000 0.440 357 E N 0.678 120.756 120.200 -0.203 0.000 2.076 357 E HA -0.187 4.162 4.350 -0.000 0.000 0.190 357 E C 1.324 177.829 176.600 -0.158 0.000 0.979 357 E CA 1.302 57.614 56.400 -0.148 0.000 0.807 357 E CB -0.245 29.385 29.700 -0.117 0.000 0.761 357 E HN 0.672 nan 8.360 nan 0.000 0.454 358 E N 0.500 120.585 120.200 -0.192 0.000 2.465 358 E HA 0.308 4.658 4.350 -0.000 0.000 0.191 358 E C 1.220 177.687 176.600 -0.223 0.000 1.053 358 E CA 0.485 56.784 56.400 -0.169 0.000 0.869 358 E CB 0.490 30.117 29.700 -0.123 0.000 0.977 358 E HN 0.169 nan 8.360 nan 0.000 0.483 359 A N 1.013 123.615 122.820 -0.362 0.000 1.852 359 A HA 0.488 4.808 4.320 -0.000 0.000 0.205 359 A C 1.915 179.330 177.584 -0.282 0.000 1.757 359 A CA 0.701 52.493 52.037 -0.408 0.000 1.088 359 A CB -0.480 17.999 19.000 -0.868 0.000 1.079 359 A HN 0.314 nan 8.150 nan 0.000 0.524 360 G N 0.456 109.059 108.800 -0.329 0.000 3.089 360 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.369 360 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.369 360 G C 0.883 175.808 174.900 0.042 0.000 1.391 360 G CA 1.587 46.632 45.100 -0.091 0.000 1.324 360 G HN 0.448 nan 8.290 nan 0.000 0.748 361 D N 0.855 121.272 120.400 0.027 0.000 2.340 361 D HA 0.220 4.859 4.640 -0.000 0.000 0.220 361 D C 1.213 177.556 176.300 0.071 0.000 1.039 361 D CA 0.840 54.876 54.000 0.060 0.000 0.866 361 D CB -0.006 40.818 40.800 0.040 0.000 0.913 361 D HN 0.322 nan 8.370 nan 0.000 0.523 362 T N 0.474 115.069 114.554 0.068 0.000 2.913 362 T HA 0.170 4.520 4.350 -0.000 0.000 0.287 362 T C -0.071 174.718 174.700 0.148 0.000 1.008 362 T CA -0.543 61.606 62.100 0.083 0.000 1.067 362 T CB 1.007 69.908 68.868 0.055 0.000 0.996 362 T HN -0.156 nan 8.240 nan 0.000 0.513 363 Q N 3.032 122.903 119.800 0.117 0.000 2.214 363 Q HA 0.314 4.654 4.340 -0.000 0.000 0.251 363 Q C -1.468 174.634 176.000 0.170 0.000 0.936 363 Q CA -1.996 53.888 55.803 0.135 0.000 0.894 363 Q CB 1.430 30.172 28.738 0.007 0.000 1.252 363 Q HN 0.536 nan 8.270 nan 0.000 0.448 364 P HA -0.015 nan 4.420 nan 0.000 0.249 364 P C 1.056 178.497 177.300 0.235 0.000 1.229 364 P CA 0.306 63.589 63.100 0.305 0.000 0.788 364 P CB 0.073 31.973 31.700 0.333 0.000 1.072 365 F N 2.462 122.528 119.950 0.193 0.000 2.120 365 F HA -0.220 4.306 4.527 -0.000 0.000 0.300 365 F C 2.428 178.275 175.800 0.079 0.000 1.095 365 F CA 1.887 60.014 58.000 0.212 0.000 1.249 365 F CB -0.150 38.972 39.000 0.203 0.000 0.995 365 F HN -0.196 nan 8.300 nan 0.000 0.480 366 K N -0.420 120.190 120.400 0.349 0.000 2.032 366 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 366 K C 2.259 178.948 176.600 0.148 0.000 1.048 366 K CA 2.137 58.578 56.287 0.257 0.000 0.927 366 K CB -0.722 31.908 32.500 0.216 0.000 0.712 366 K HN 0.582 nan 8.250 nan 0.000 0.441 367 Y N 0.120 120.412 120.300 -0.014 0.000 2.263 367 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 367 Y C 1.800 177.626 175.900 -0.125 0.000 1.130 367 Y CA 0.676 58.745 58.100 -0.052 0.000 1.179 367 Y CB -0.193 38.235 38.460 -0.053 0.000 0.998 367 Y HN -0.068 nan 8.280 nan 0.000 0.532 368 R N 1.063 121.038 120.500 -0.874 0.000 2.075 368 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 368 R C 2.555 178.594 176.300 -0.434 0.000 1.126 368 R CA 1.187 56.710 56.100 -0.961 0.000 0.963 368 R CB -0.846 28.643 30.300 -1.351 0.000 0.858 368 R HN 0.540 nan 8.270 nan 0.000 0.435 369 A N 1.367 124.012 122.820 -0.292 0.000 1.972 369 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 369 A C 2.096 179.764 177.584 0.140 0.000 1.169 369 A CA 1.129 53.166 52.037 0.001 0.000 0.635 369 A CB -0.277 18.751 19.000 0.046 0.000 0.810 369 A HN 0.334 nan 8.150 nan 0.000 0.446 370 Q N -1.260 118.568 119.800 0.047 0.000 2.083 370 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 370 Q C 1.858 177.882 176.000 0.041 0.000 0.969 370 Q CA 0.953 56.792 55.803 0.060 0.000 0.838 370 Q CB -0.184 28.610 28.738 0.094 0.000 0.900 370 Q HN 0.490 nan 8.270 nan 0.000 0.436 371 L N 0.045 121.283 121.223 0.026 0.000 2.141 371 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 371 L C 1.926 178.810 176.870 0.023 0.000 1.094 371 L CA 1.653 56.551 54.840 0.097 0.000 0.763 371 L CB -0.229 41.812 42.059 -0.031 0.000 0.908 371 L HN 0.286 nan 8.230 nan 0.000 0.437 372 M N -1.863 117.741 119.600 0.008 0.000 2.595 372 M HA -0.001 4.479 4.480 -0.000 0.000 0.248 372 M C 1.145 177.378 176.300 -0.112 0.000 1.119 372 M CA 0.745 56.100 55.300 0.092 0.000 1.079 372 M CB -0.118 32.639 32.600 0.262 0.000 1.472 372 M HN 0.348 nan 8.290 nan 0.000 0.501 373 S N -1.838 113.647 115.700 -0.359 0.000 2.819 373 S HA 0.406 4.876 4.470 -0.000 0.000 0.249 373 S C 1.072 175.487 174.600 -0.308 0.000 1.030 373 S CA 0.055 57.899 58.200 -0.594 0.000 1.052 373 S CB 0.428 62.947 63.200 -1.135 0.000 1.017 373 S HN 0.566 nan 8.310 nan 0.000 0.576 374 G N 0.966 109.571 108.800 -0.326 0.000 2.221 374 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.265 374 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.265 374 G C -0.147 174.750 174.900 -0.005 0.000 1.041 374 G CA 0.146 44.995 45.100 -0.419 0.000 0.807 374 G HN 0.851 nan 8.290 nan 0.000 0.502 375 V N 1.024 120.986 119.914 0.081 0.000 2.347 375 V HA 0.434 4.554 4.120 -0.000 0.000 0.280 375 V C -1.684 174.430 176.094 0.034 0.000 1.021 375 V CA -1.850 60.393 62.300 -0.095 0.000 0.847 375 V CB 1.869 33.681 31.823 -0.019 0.000 0.990 375 V HN 0.125 nan 8.190 nan 0.000 0.444 376 P HA 0.280 nan 4.420 nan 0.000 0.268 376 P C -0.909 176.297 177.300 -0.157 0.000 1.205 376 P CA -0.051 62.842 63.100 -0.346 0.000 0.771 376 P CB 0.424 31.854 31.700 -0.450 0.000 0.858 377 N N 0.830 119.469 118.700 -0.102 0.000 2.935 377 N HA 0.279 5.019 4.740 -0.000 0.000 0.248 377 N C -1.397 174.121 175.510 0.014 0.000 1.276 377 N CA -0.687 52.355 53.050 -0.013 0.000 0.906 377 N CB 0.166 38.691 38.487 0.063 0.000 1.564 377 N HN -0.018 nan 8.380 nan 0.000 0.500 378 L N 1.021 122.247 121.223 0.005 0.000 3.017 378 L HA 0.362 4.702 4.340 -0.000 0.000 0.255 378 L C 1.823 178.745 176.870 0.087 0.000 1.247 378 L CA 0.045 54.921 54.840 0.059 0.000 1.038 378 L CB 0.047 42.015 42.059 -0.152 0.000 1.380 378 L HN 0.816 nan 8.230 nan 0.000 0.548 379 Q N 0.596 120.376 119.800 -0.032 0.000 2.135 379 Q HA -0.253 4.086 4.340 -0.000 0.000 0.204 379 Q C 1.872 177.723 176.000 -0.249 0.000 0.981 379 Q CA 1.934 57.640 55.803 -0.161 0.000 0.856 379 Q CB 0.007 28.495 28.738 -0.418 0.000 0.902 379 Q HN 0.545 nan 8.270 nan 0.000 0.425 380 E N -1.184 118.784 120.200 -0.386 0.000 2.401 380 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 380 E C 0.730 177.133 176.600 -0.329 0.000 1.023 380 E CA 0.371 56.573 56.400 -0.330 0.000 0.859 380 E CB -0.159 29.494 29.700 -0.079 0.000 0.780 380 E HN 0.479 nan 8.360 nan 0.000 0.523 381 F N -0.602 119.137 119.950 -0.351 0.000 2.722 381 F HA 0.035 4.561 4.527 -0.000 0.000 0.298 381 F C 2.114 177.605 175.800 -0.514 0.000 1.175 381 F CA 0.572 58.247 58.000 -0.542 0.000 1.462 381 F CB 0.106 38.882 39.000 -0.374 0.000 1.111 381 F HN 0.102 nan 8.300 nan 0.000 0.592 382 G N -0.093 108.570 108.800 -0.229 0.000 2.509 382 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 382 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 382 G C 1.684 176.494 174.900 -0.150 0.000 1.124 382 G CA 0.262 45.229 45.100 -0.222 0.000 0.776 382 G HN 0.354 nan 8.290 nan 0.000 0.547 383 L N -0.464 120.575 121.223 -0.308 0.000 2.191 383 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 383 L C 2.099 178.958 176.870 -0.017 0.000 1.103 383 L CA 0.645 55.317 54.840 -0.281 0.000 0.769 383 L CB -0.319 41.412 42.059 -0.547 0.000 0.908 383 L HN 0.216 nan 8.230 nan 0.000 0.438 384 Y N -0.961 119.251 120.300 -0.146 0.000 2.546 384 Y HA 0.005 4.555 4.550 -0.000 0.000 0.287 384 Y C 1.973 177.815 175.900 -0.097 0.000 1.158 384 Y CA -0.091 57.924 58.100 -0.141 0.000 1.307 384 Y CB -0.743 37.632 38.460 -0.142 0.000 1.036 384 Y HN 0.249 nan 8.280 nan 0.000 0.532 385 N N -1.306 117.437 118.700 0.072 0.000 2.299 385 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 385 N C 1.715 177.257 175.510 0.053 0.000 1.099 385 N CA 0.050 53.113 53.050 0.021 0.000 0.867 385 N CB -0.413 38.051 38.487 -0.039 0.000 0.974 385 N HN 0.470 nan 8.380 nan 0.000 0.477 386 W N 1.883 123.154 121.300 -0.048 0.000 2.338 386 W HA -0.120 4.540 4.660 -0.000 0.000 0.304 386 W C 0.889 177.397 176.519 -0.018 0.000 1.212 386 W CA 1.229 58.557 57.345 -0.029 0.000 1.264 386 W CB 0.207 29.640 29.460 -0.046 0.000 1.142 386 W HN 0.060 nan 8.180 nan 0.000 0.512 387 R N -1.252 119.168 120.500 -0.133 0.000 2.507 387 R HA 0.200 4.540 4.340 -0.000 0.000 0.230 387 R C 0.926 177.145 176.300 -0.134 0.000 0.897 387 R CA 0.528 56.506 56.100 -0.203 0.000 1.006 387 R CB 0.752 30.995 30.300 -0.095 0.000 1.341 387 R HN 0.152 nan 8.270 nan 0.000 0.604 388 G N -0.180 108.563 108.800 -0.095 0.000 2.698 388 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.233 388 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.233 388 G C 0.640 175.446 174.900 -0.156 0.000 1.352 388 G CA -0.090 44.947 45.100 -0.105 0.000 0.879 388 G HN 0.620 nan 8.290 nan 0.000 0.567 389 G N -2.209 106.500 108.800 -0.151 0.000 2.253 389 G HA2 0.364 4.324 3.960 -0.000 0.000 0.251 389 G HA3 0.364 4.324 3.960 -0.000 0.000 0.251 389 G C 1.874 176.629 174.900 -0.242 0.000 0.998 389 G CA 1.055 46.048 45.100 -0.178 0.000 0.621 389 G HN 3.140 nan 8.290 nan 0.000 0.524 390 G N -0.679 107.947 108.800 -0.289 0.000 2.160 390 G HA2 0.299 4.258 3.960 -0.000 0.000 0.244 390 G HA3 0.299 4.258 3.960 -0.000 0.000 0.244 390 G C 0.919 175.513 174.900 -0.510 0.000 1.022 390 G CA 0.992 45.877 45.100 -0.358 0.000 0.741 390 G HN 2.156 nan 8.290 nan 0.000 0.508 391 G N -0.825 107.543 108.800 -0.721 0.000 2.422 391 G HA2 0.720 4.680 3.960 -0.000 0.000 0.317 391 G HA3 0.720 4.680 3.960 -0.000 0.000 0.317 391 G C -0.451 173.856 174.900 -0.989 0.000 1.210 391 G CA 0.538 44.925 45.100 -1.189 0.000 0.930 391 G HN 1.289 nan 8.290 nan 0.000 0.468 392 S N 2.043 117.356 115.700 -0.646 0.000 2.562 392 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 392 S C -0.767 173.537 174.600 -0.494 0.000 1.160 392 S CA -0.675 57.186 58.200 -0.565 0.000 0.933 392 S CB 1.102 63.775 63.200 -0.879 0.000 1.100 392 S HN 0.532 nan 8.310 nan 0.000 0.468 393 M N 3.395 122.705 119.600 -0.484 0.000 2.446 393 M HA 0.462 4.942 4.480 -0.000 0.000 0.294 393 M C -1.893 174.130 176.300 -0.463 0.000 1.158 393 M CA -0.307 54.685 55.300 -0.513 0.000 0.899 393 M CB 2.274 34.557 32.600 -0.528 0.000 1.687 393 M HN 0.690 nan 8.290 nan 0.000 0.455 394 W N 2.674 123.899 121.300 -0.126 0.000 2.316 394 W HA 0.432 5.092 4.660 -0.000 0.000 0.308 394 W C -0.776 175.948 176.519 0.342 0.000 1.106 394 W CA -0.369 56.986 57.345 0.016 0.000 1.262 394 W CB 0.578 29.855 29.460 -0.305 0.000 1.233 394 W HN 0.344 nan 8.180 nan 0.000 0.447 395 F N 4.198 124.388 119.950 0.401 0.000 2.361 395 F HA 0.639 5.165 4.527 -0.000 0.000 0.364 395 F C -0.045 175.811 175.800 0.093 0.000 1.120 395 F CA -1.424 56.656 58.000 0.133 0.000 1.102 395 F CB 0.630 39.504 39.000 -0.210 0.000 1.183 395 F HN 0.371 nan 8.300 nan 0.000 0.476 396 A N 8.980 131.589 122.820 -0.351 0.000 2.978 396 A HA 0.489 4.809 4.320 -0.000 0.000 0.341 396 A C -2.822 174.593 177.584 -0.281 0.000 1.105 396 A CA -1.415 50.519 52.037 -0.171 0.000 0.819 396 A CB -0.326 18.891 19.000 0.362 0.000 1.080 396 A HN 0.480 nan 8.150 nan 0.000 0.476 397 P HA 0.288 nan 4.420 nan 0.000 0.274 397 P C -0.227 177.013 177.300 -0.101 0.000 1.246 397 P CA -0.040 62.853 63.100 -0.346 0.000 0.795 397 P CB 1.407 32.854 31.700 -0.422 0.000 1.006 398 V N 1.297 121.194 119.914 -0.028 0.000 2.483 398 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 398 V C 0.598 176.688 176.094 -0.007 0.000 1.035 398 V CA 0.087 62.360 62.300 -0.045 0.000 0.896 398 V CB 1.371 33.177 31.823 -0.028 0.000 0.986 398 V HN 0.889 nan 8.190 nan 0.000 0.447 399 S N 2.981 118.670 115.700 -0.017 0.000 2.627 399 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 399 S C -0.765 173.826 174.600 -0.014 0.000 1.127 399 S CA -0.847 57.340 58.200 -0.022 0.000 0.863 399 S CB 1.850 65.010 63.200 -0.067 0.000 1.121 399 S HN 0.702 nan 8.310 nan 0.000 0.479 400 E N 0.386 120.582 120.200 -0.006 0.000 2.373 400 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 400 E C 0.174 176.734 176.600 -0.066 0.000 1.032 400 E CA -0.263 56.126 56.400 -0.019 0.000 0.889 400 E CB 0.764 30.464 29.700 0.001 0.000 0.984 400 E HN 0.807 nan 8.360 nan 0.000 0.425 401 A N 5.864 128.641 122.820 -0.071 0.000 3.051 401 A HA 0.080 4.400 4.320 -0.000 0.000 0.257 401 A C 0.187 177.695 177.584 -0.128 0.000 1.785 401 A CA 0.174 52.143 52.037 -0.112 0.000 1.420 401 A CB -0.354 18.597 19.000 -0.083 0.000 1.063 401 A HN 0.479 nan 8.150 nan 0.000 0.630 402 R N 0.205 120.619 120.500 -0.142 0.000 2.513 402 R HA 0.409 4.748 4.340 -0.000 0.000 0.301 402 R C 1.268 177.454 176.300 -0.190 0.000 0.968 402 R CA 0.137 56.157 56.100 -0.134 0.000 0.872 402 R CB 1.199 31.449 30.300 -0.083 0.000 1.177 402 R HN 0.420 nan 8.270 nan 0.000 0.444 403 G N 1.315 109.989 108.800 -0.210 0.000 2.503 403 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.221 403 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.221 403 G C 1.232 176.002 174.900 -0.217 0.000 1.131 403 G CA 1.355 46.299 45.100 -0.259 0.000 0.756 403 G HN 0.690 nan 8.290 nan 0.000 0.572 404 S N 0.167 115.782 115.700 -0.141 0.000 2.402 404 S HA -0.014 4.455 4.470 -0.000 0.000 0.229 404 S C 1.968 176.519 174.600 -0.082 0.000 1.021 404 S CA 1.447 59.590 58.200 -0.096 0.000 0.974 404 S CB -0.111 63.053 63.200 -0.060 0.000 0.800 404 S HN 0.351 nan 8.310 nan 0.000 0.484 405 E N 0.874 121.021 120.200 -0.089 0.000 2.107 405 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 405 E C 2.314 178.850 176.600 -0.108 0.000 0.982 405 E CA 0.929 57.296 56.400 -0.056 0.000 0.809 405 E CB -0.708 28.970 29.700 -0.036 0.000 0.756 405 E HN 0.603 nan 8.360 nan 0.000 0.459 406 C N 1.204 120.368 119.300 -0.227 0.000 2.446 406 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 406 C C 2.670 177.562 174.990 -0.163 0.000 1.275 406 C CA 0.488 59.293 59.018 -0.355 0.000 1.727 406 C CB -0.537 26.657 27.740 -0.910 0.000 2.010 406 C HN 0.405 nan 8.230 nan 0.000 0.486 407 K N 1.358 121.660 120.400 -0.164 0.000 2.057 407 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 407 K C 2.194 178.798 176.600 0.008 0.000 1.050 407 K CA 1.382 57.633 56.287 -0.060 0.000 0.935 407 K CB -0.268 32.185 32.500 -0.077 0.000 0.715 407 K HN 0.458 nan 8.250 nan 0.000 0.439 408 K N 0.679 121.078 120.400 -0.003 0.000 2.026 408 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 408 K C 2.126 178.749 176.600 0.039 0.000 1.048 408 K CA 1.474 57.772 56.287 0.018 0.000 0.929 408 K CB 0.037 32.560 32.500 0.037 0.000 0.713 408 K HN 0.217 nan 8.250 nan 0.000 0.439 409 Q N -0.320 119.526 119.800 0.077 0.000 2.119 409 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 409 Q C 2.102 178.387 176.000 0.476 0.000 0.972 409 Q CA 1.279 57.220 55.803 0.230 0.000 0.847 409 Q CB -0.069 28.878 28.738 0.349 0.000 0.903 409 Q HN 0.419 nan 8.270 nan 0.000 0.433 410 A N 1.145 124.197 122.820 0.386 0.000 1.877 410 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 410 A C 2.293 179.846 177.584 -0.052 0.000 1.186 410 A CA 1.668 53.871 52.037 0.278 0.000 0.620 410 A CB -0.743 18.444 19.000 0.311 0.000 0.822 410 A HN 0.398 nan 8.150 nan 0.000 0.443 411 A N -0.746 122.069 122.820 -0.008 0.000 1.898 411 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 411 A C 2.272 179.829 177.584 -0.045 0.000 1.181 411 A CA 1.785 53.784 52.037 -0.063 0.000 0.620 411 A CB -0.526 18.456 19.000 -0.029 0.000 0.819 411 A HN 0.528 nan 8.150 nan 0.000 0.442 412 M N -0.625 118.977 119.600 0.003 0.000 2.117 412 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 412 M C 2.556 178.939 176.300 0.139 0.000 1.065 412 M CA 1.481 56.775 55.300 -0.011 0.000 1.114 412 M CB -0.389 32.072 32.600 -0.232 0.000 1.361 412 M HN 0.497 nan 8.290 nan 0.000 0.408 413 A N 0.300 123.317 122.820 0.329 0.000 1.855 413 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 413 A C 2.099 179.772 177.584 0.148 0.000 1.191 413 A CA 1.992 54.260 52.037 0.385 0.000 0.613 413 A CB -0.710 18.625 19.000 0.558 0.000 0.829 413 A HN 0.439 nan 8.150 nan 0.000 0.442 414 K N -0.447 119.918 120.400 -0.058 0.000 2.074 414 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 414 K C 2.340 178.704 176.600 -0.392 0.000 1.048 414 K CA 1.781 57.881 56.287 -0.312 0.000 0.926 414 K CB -0.194 31.994 32.500 -0.520 0.000 0.713 414 K HN 0.457 nan 8.250 nan 0.000 0.444 415 R N 0.144 120.529 120.500 -0.193 0.000 2.066 415 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 415 R C 2.054 178.351 176.300 -0.004 0.000 1.131 415 R CA 1.571 57.606 56.100 -0.109 0.000 0.955 415 R CB -0.135 30.133 30.300 -0.052 0.000 0.851 415 R HN 0.087 nan 8.270 nan 0.000 0.432 416 V N 1.333 121.278 119.914 0.052 0.000 2.515 416 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 416 V C 2.308 178.535 176.094 0.222 0.000 1.058 416 V CA 1.360 63.741 62.300 0.135 0.000 1.064 416 V CB -0.313 31.577 31.823 0.113 0.000 0.675 416 V HN 0.313 nan 8.190 nan 0.000 0.461 417 L N -0.919 120.399 121.223 0.158 0.000 2.072 417 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 417 L C 2.517 179.581 176.870 0.322 0.000 1.079 417 L CA 1.685 56.661 54.840 0.227 0.000 0.752 417 L CB -0.679 41.510 42.059 0.217 0.000 0.906 417 L HN 0.403 nan 8.230 nan 0.000 0.436 418 H N -0.532 118.574 119.070 0.060 0.000 2.421 418 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 418 H C 2.172 177.539 175.328 0.064 0.000 1.087 418 H CA 1.100 57.129 56.048 -0.032 0.000 1.330 418 H CB 0.181 29.736 29.762 -0.345 0.000 1.388 418 H HN 0.246 nan 8.280 nan 0.000 0.526 419 K N 0.912 121.403 120.400 0.152 0.000 2.152 419 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 419 K C 0.535 177.024 176.600 -0.184 0.000 1.048 419 K CA 1.442 57.700 56.287 -0.048 0.000 0.933 419 K CB 0.053 32.471 32.500 -0.137 0.000 0.721 419 K HN 0.342 nan 8.250 nan 0.000 0.447 420 Y N -0.312 120.045 120.300 0.096 0.000 2.524 420 Y HA 0.262 4.812 4.550 -0.000 0.000 0.266 420 Y C 0.985 176.944 175.900 0.098 0.000 1.180 420 Y CA 0.128 58.273 58.100 0.075 0.000 1.244 420 Y CB 1.064 39.551 38.460 0.044 0.000 1.125 420 Y HN 0.281 nan 8.280 nan 0.000 0.524 421 G N 0.709 109.654 108.800 0.242 0.000 2.198 421 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 421 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 421 G C -0.442 174.600 174.900 0.237 0.000 1.025 421 G CA -0.042 45.191 45.100 0.222 0.000 0.769 421 G HN 0.110 nan 8.290 nan 0.000 0.507 422 L N -0.243 121.150 121.223 0.283 0.000 2.304 422 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 422 L C 0.305 177.387 176.870 0.352 0.000 1.010 422 L CA -1.175 53.832 54.840 0.279 0.000 0.813 422 L CB 1.215 43.413 42.059 0.233 0.000 1.315 422 L HN 0.059 nan 8.230 nan 0.000 0.445 423 D N -0.663 119.940 120.400 0.338 0.000 2.326 423 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 423 D C -1.055 175.437 176.300 0.320 0.000 1.023 423 D CA -0.018 54.206 54.000 0.373 0.000 0.966 423 D CB 1.453 42.468 40.800 0.360 0.000 1.156 423 D HN 0.393 nan 8.370 nan 0.000 0.494 424 Y N 1.472 121.894 120.300 0.202 0.000 2.700 424 Y HA 0.348 4.897 4.550 -0.000 0.000 0.333 424 Y C -0.665 175.292 175.900 0.095 0.000 1.036 424 Y CA -0.558 57.619 58.100 0.129 0.000 1.287 424 Y CB 0.479 38.989 38.460 0.084 0.000 1.132 424 Y HN 0.021 nan 8.280 nan 0.000 0.510 425 V N 6.005 125.805 119.914 -0.190 0.000 2.304 425 V HA 0.931 5.050 4.120 -0.000 0.000 0.278 425 V C -0.990 175.087 176.094 -0.028 0.000 1.018 425 V CA 0.207 62.416 62.300 -0.151 0.000 0.814 425 V CB 0.045 31.740 31.823 -0.214 0.000 1.021 425 V HN 0.865 nan 8.190 nan 0.000 0.440 426 A N 5.261 127.993 122.820 -0.147 0.000 2.569 426 A HA 1.008 5.328 4.320 -0.000 0.000 0.290 426 A C -0.748 176.736 177.584 -0.166 0.000 1.136 426 A CA -0.431 51.536 52.037 -0.117 0.000 0.710 426 A CB 2.012 20.653 19.000 -0.599 0.000 1.303 426 A HN 1.184 nan 8.150 nan 0.000 0.413 427 E N -0.270 119.676 120.200 -0.422 0.000 2.392 427 E HA 0.646 4.996 4.350 -0.000 0.000 0.279 427 E C -1.960 174.404 176.600 -0.393 0.000 0.964 427 E CA -0.653 55.466 56.400 -0.468 0.000 0.777 427 E CB 1.350 30.439 29.700 -1.019 0.000 1.249 427 E HN 0.325 nan 8.360 nan 0.000 0.449 428 F N 1.652 121.560 119.950 -0.070 0.000 2.415 428 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 428 F C -0.007 175.742 175.800 -0.086 0.000 1.119 428 F CA -0.737 57.218 58.000 -0.075 0.000 1.069 428 F CB 1.292 40.195 39.000 -0.161 0.000 1.124 428 F HN 0.332 nan 8.300 nan 0.000 0.472 429 I N 4.949 125.572 120.570 0.088 0.000 2.307 429 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 429 I C -0.498 175.653 176.117 0.057 0.000 1.021 429 I CA -0.953 60.366 61.300 0.031 0.000 1.224 429 I CB 1.316 39.263 38.000 -0.089 0.000 1.376 429 I HN 0.319 nan 8.210 nan 0.000 0.470 430 V N 6.159 126.099 119.914 0.043 0.000 2.407 430 V HA 0.857 4.976 4.120 -0.000 0.000 0.278 430 V C 0.147 176.249 176.094 0.013 0.000 1.037 430 V CA -0.014 62.302 62.300 0.026 0.000 0.900 430 V CB 1.183 33.005 31.823 -0.001 0.000 0.983 430 V HN 0.800 nan 8.190 nan 0.000 0.459 431 A N 6.172 129.000 122.820 0.014 0.000 2.309 431 A HA 0.895 5.215 4.320 -0.000 0.000 0.317 431 A C -1.818 175.768 177.584 0.003 0.000 1.134 431 A CA -1.728 50.314 52.037 0.008 0.000 0.866 431 A CB 1.084 20.095 19.000 0.017 0.000 1.329 431 A HN 0.646 nan 8.150 nan 0.000 0.477 432 P HA -0.099 nan 4.420 nan 0.000 0.215 432 P C 1.037 178.330 177.300 -0.011 0.000 1.153 432 P CA 1.610 64.710 63.100 0.000 0.000 0.853 432 P CB 0.156 31.860 31.700 0.006 0.000 0.788 433 R N -1.629 118.865 120.500 -0.010 0.000 2.344 433 R HA 0.153 4.493 4.340 -0.000 0.000 0.209 433 R C 0.135 176.423 176.300 -0.021 0.000 0.886 433 R CA 0.200 56.290 56.100 -0.016 0.000 1.040 433 R CB 0.138 30.434 30.300 -0.008 0.000 1.114 433 R HN 0.380 nan 8.270 nan 0.000 0.547 434 D N -0.804 119.585 120.400 -0.018 0.000 2.419 434 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 434 D C -0.379 175.914 176.300 -0.012 0.000 1.014 434 D CA -0.718 53.265 54.000 -0.029 0.000 0.919 434 D CB 1.286 42.054 40.800 -0.054 0.000 1.366 434 D HN -0.326 nan 8.370 nan 0.000 0.490 435 M N 1.012 120.604 119.600 -0.012 0.000 2.456 435 M HA 0.278 4.758 4.480 -0.000 0.000 0.324 435 M C -1.219 175.094 176.300 0.021 0.000 1.124 435 M CA -0.591 54.747 55.300 0.064 0.000 0.959 435 M CB 1.435 34.122 32.600 0.144 0.000 1.692 435 M HN 0.584 nan 8.290 nan 0.000 0.444 436 H N 0.836 119.868 119.070 -0.064 0.000 2.724 436 H HA 0.218 4.774 4.556 -0.000 0.000 0.278 436 H C -0.407 174.887 175.328 -0.057 0.000 1.159 436 H CA 0.037 55.979 56.048 -0.177 0.000 1.254 436 H CB 0.022 29.578 29.762 -0.343 0.000 1.412 436 H HN 0.505 nan 8.280 nan 0.000 0.488 437 H N 4.476 123.506 119.070 -0.066 0.000 3.067 437 H HA 0.207 4.763 4.556 -0.000 0.000 0.265 437 H C -0.631 174.580 175.328 -0.194 0.000 1.234 437 H CA -0.686 55.218 56.048 -0.239 0.000 1.452 437 H CB 0.161 29.828 29.762 -0.157 0.000 1.527 437 H HN 0.315 nan 8.280 nan 0.000 0.486 438 V N 8.295 128.166 119.914 -0.072 0.000 2.368 438 V HA 0.150 4.270 4.120 -0.000 0.000 0.266 438 V C 0.326 176.476 176.094 0.092 0.000 1.045 438 V CA -0.297 62.018 62.300 0.024 0.000 0.899 438 V CB 0.614 32.457 31.823 0.032 0.000 1.006 438 V HN 0.630 nan 8.190 nan 0.000 0.470 439 I N 3.890 124.545 120.570 0.142 0.000 2.378 439 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 439 I C -0.351 175.984 176.117 0.364 0.000 0.992 439 I CA -0.428 60.972 61.300 0.168 0.000 1.154 439 I CB 1.848 39.879 38.000 0.052 0.000 1.315 439 I HN 0.426 nan 8.210 nan 0.000 0.448 440 D N 6.157 126.730 120.400 0.289 0.000 2.412 440 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 440 D C -0.514 175.760 176.300 -0.043 0.000 1.093 440 D CA -0.238 53.757 54.000 -0.009 0.000 0.850 440 D CB 1.558 42.235 40.800 -0.205 0.000 1.046 440 D HN 0.268 nan 8.370 nan 0.000 0.507 441 V N 5.263 125.165 119.914 -0.020 0.000 2.338 441 V HA 0.357 4.477 4.120 -0.000 0.000 0.255 441 V C -0.522 175.608 176.094 0.060 0.000 1.082 441 V CA -0.369 61.968 62.300 0.060 0.000 0.951 441 V CB -0.222 31.673 31.823 0.120 0.000 1.102 441 V HN 0.350 nan 8.190 nan 0.000 0.489 442 L N 8.383 129.653 121.223 0.078 0.000 2.307 442 L HA 0.720 5.059 4.340 -0.000 0.000 0.282 442 L C -0.199 176.789 176.870 0.197 0.000 1.051 442 L CA -0.545 54.329 54.840 0.057 0.000 0.804 442 L CB 1.326 43.424 42.059 0.065 0.000 1.197 442 L HN 0.879 nan 8.230 nan 0.000 0.431 443 Y N -0.161 120.105 120.300 -0.057 0.000 2.689 443 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 443 Y C -1.342 174.520 175.900 -0.064 0.000 1.208 443 Y CA -1.837 56.241 58.100 -0.037 0.000 1.055 443 Y CB 0.881 39.321 38.460 -0.034 0.000 1.304 443 Y HN 0.391 nan 8.280 nan 0.000 0.455 444 D N 1.277 121.654 120.400 -0.039 0.000 2.347 444 D HA 0.227 4.867 4.640 -0.000 0.000 0.235 444 D C 0.652 176.921 176.300 -0.051 0.000 1.149 444 D CA -0.249 53.683 54.000 -0.114 0.000 0.850 444 D CB 1.166 41.945 40.800 -0.036 0.000 1.061 444 D HN 0.762 nan 8.370 nan 0.000 0.487 445 R N 1.879 122.250 120.500 -0.215 0.000 2.236 445 R HA -0.067 4.273 4.340 -0.000 0.000 0.208 445 R C 1.583 177.879 176.300 -0.007 0.000 1.036 445 R CA 1.314 57.375 56.100 -0.065 0.000 1.001 445 R CB 0.181 30.374 30.300 -0.179 0.000 0.896 445 R HN 0.503 nan 8.270 nan 0.000 0.464 446 T N -2.074 112.457 114.554 -0.038 0.000 3.088 446 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 446 T C 0.694 175.393 174.700 -0.001 0.000 1.122 446 T CA 0.006 62.092 62.100 -0.024 0.000 1.095 446 T CB -0.104 68.740 68.868 -0.041 0.000 0.930 446 T HN -0.028 nan 8.240 nan 0.000 0.508 447 N N 2.801 121.511 118.700 0.017 0.000 2.462 447 N HA 0.251 4.991 4.740 -0.000 0.000 0.242 447 N C -1.699 173.840 175.510 0.048 0.000 1.010 447 N CA -2.562 50.505 53.050 0.028 0.000 0.939 447 N CB 1.937 40.444 38.487 0.033 0.000 1.127 447 N HN 0.035 nan 8.380 nan 0.000 0.509 448 P HA -0.148 nan 4.420 nan 0.000 0.220 448 P C 0.850 178.171 177.300 0.034 0.000 1.148 448 P CA 0.954 64.074 63.100 0.034 0.000 0.803 448 P CB 0.634 32.346 31.700 0.020 0.000 0.782 449 E N 0.669 120.890 120.200 0.035 0.000 2.072 449 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 449 E C 2.047 178.675 176.600 0.047 0.000 0.982 449 E CA 0.835 57.257 56.400 0.037 0.000 0.803 449 E CB -0.091 29.629 29.700 0.034 0.000 0.755 449 E HN 0.247 nan 8.360 nan 0.000 0.453 450 E N -0.121 120.116 120.200 0.062 0.000 2.204 450 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 450 E C 1.950 178.574 176.600 0.041 0.000 0.989 450 E CA 1.509 57.958 56.400 0.082 0.000 0.824 450 E CB 0.004 29.779 29.700 0.125 0.000 0.756 450 E HN 0.313 nan 8.360 nan 0.000 0.477 451 T N -1.232 113.354 114.554 0.053 0.000 2.896 451 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 451 T C 1.891 176.510 174.700 -0.135 0.000 1.050 451 T CA 1.124 63.191 62.100 -0.056 0.000 1.140 451 T CB -0.076 68.855 68.868 0.104 0.000 0.877 451 T HN -0.069 nan 8.240 nan 0.000 0.457 452 K N 0.840 121.214 120.400 -0.044 0.000 2.148 452 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 452 K C 2.614 179.192 176.600 -0.038 0.000 1.050 452 K CA 0.948 57.219 56.287 -0.027 0.000 0.942 452 K CB -0.202 32.305 32.500 0.011 0.000 0.724 452 K HN 0.335 nan 8.250 nan 0.000 0.446 453 R N -0.796 119.689 120.500 -0.025 0.000 2.073 453 R HA 0.024 4.363 4.340 -0.000 0.000 0.229 453 R C 2.184 178.366 176.300 -0.196 0.000 1.120 453 R CA 1.094 57.207 56.100 0.021 0.000 0.967 453 R CB -0.271 30.109 30.300 0.134 0.000 0.862 453 R HN 0.235 nan 8.270 nan 0.000 0.436 454 A N 0.912 123.554 122.820 -0.296 0.000 1.933 454 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 454 A C 1.694 179.060 177.584 -0.363 0.000 1.175 454 A CA 1.899 53.649 52.037 -0.478 0.000 0.628 454 A CB -0.443 17.880 19.000 -1.129 0.000 0.814 454 A HN 0.278 nan 8.150 nan 0.000 0.444 455 D N -0.428 119.821 120.400 -0.252 0.000 2.144 455 D HA 0.021 4.661 4.640 -0.000 0.000 0.200 455 D C 2.022 178.319 176.300 -0.004 0.000 0.978 455 D CA 1.434 55.415 54.000 -0.032 0.000 0.833 455 D CB -0.152 40.647 40.800 -0.001 0.000 0.961 455 D HN 0.331 nan 8.370 nan 0.000 0.470 456 A N -0.401 122.320 122.820 -0.164 0.000 1.929 456 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 456 A C 2.540 179.787 177.584 -0.563 0.000 1.176 456 A CA 1.322 53.219 52.037 -0.232 0.000 0.628 456 A CB -1.175 17.739 19.000 -0.144 0.000 0.816 456 A HN 0.508 nan 8.150 nan 0.000 0.444 457 C N -1.690 117.066 119.300 -0.907 0.000 2.429 457 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 457 C C 2.373 177.098 174.990 -0.443 0.000 1.262 457 C CA 1.236 59.700 59.018 -0.923 0.000 1.733 457 C CB -1.525 25.822 27.740 -0.655 0.000 2.010 457 C HN 0.611 nan 8.230 nan 0.000 0.483 458 F N 1.835 121.507 119.950 -0.462 0.000 2.186 458 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 458 F C 2.002 177.548 175.800 -0.423 0.000 1.090 458 F CA 2.293 59.984 58.000 -0.515 0.000 1.307 458 F CB -0.618 37.983 39.000 -0.664 0.000 1.019 458 F HN 0.316 nan 8.300 nan 0.000 0.489 459 N N -0.093 118.570 118.700 -0.061 0.000 2.084 459 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 459 N C 1.836 177.312 175.510 -0.056 0.000 1.030 459 N CA 1.488 54.580 53.050 0.071 0.000 0.849 459 N CB -0.265 38.331 38.487 0.182 0.000 1.012 459 N HN 0.343 nan 8.380 nan 0.000 0.423 460 E N -0.140 119.999 120.200 -0.101 0.000 2.150 460 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 460 E C 1.435 177.970 176.600 -0.109 0.000 0.985 460 E CA 0.499 56.875 56.400 -0.041 0.000 0.814 460 E CB 0.113 29.854 29.700 0.068 0.000 0.752 460 E HN 0.155 nan 8.360 nan 0.000 0.466 461 L N 0.646 121.652 121.223 -0.361 0.000 2.046 461 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 461 L C 2.168 178.779 176.870 -0.432 0.000 1.077 461 L CA 1.467 55.913 54.840 -0.656 0.000 0.747 461 L CB -0.806 40.333 42.059 -1.534 0.000 0.896 461 L HN 0.281 nan 8.230 nan 0.000 0.432 462 L N -1.115 119.898 121.223 -0.350 0.000 2.056 462 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 462 L C 2.213 179.159 176.870 0.128 0.000 1.078 462 L CA 0.977 55.828 54.840 0.019 0.000 0.749 462 L CB -0.537 41.530 42.059 0.015 0.000 0.901 462 L HN 0.233 nan 8.230 nan 0.000 0.433 463 D N -0.260 120.185 120.400 0.075 0.000 2.097 463 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 463 D C 2.204 178.573 176.300 0.114 0.000 0.984 463 D CA 0.959 55.015 54.000 0.093 0.000 0.826 463 D CB -0.003 40.840 40.800 0.072 0.000 0.973 463 D HN 0.221 nan 8.370 nan 0.000 0.460 464 E N -0.042 120.239 120.200 0.135 0.000 2.077 464 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 464 E C 2.148 178.841 176.600 0.155 0.000 0.989 464 E CA 0.559 57.037 56.400 0.129 0.000 0.800 464 E CB -0.340 29.437 29.700 0.129 0.000 0.746 464 E HN 0.333 nan 8.360 nan 0.000 0.452 465 F N 1.172 121.209 119.950 0.145 0.000 2.206 465 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 465 F C 2.490 178.387 175.800 0.162 0.000 1.090 465 F CA 0.967 59.134 58.000 0.278 0.000 1.323 465 F CB -0.200 39.068 39.000 0.447 0.000 1.028 465 F HN 0.062 nan 8.300 nan 0.000 0.492 466 E N 0.526 120.883 120.200 0.260 0.000 2.110 466 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 466 E C 2.257 178.860 176.600 0.005 0.000 0.988 466 E CA 1.064 57.526 56.400 0.104 0.000 0.804 466 E CB -0.060 29.695 29.700 0.091 0.000 0.745 466 E HN 0.277 nan 8.360 nan 0.000 0.458 467 K N 0.218 120.623 120.400 0.009 0.000 2.097 467 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 467 K C 1.349 177.880 176.600 -0.115 0.000 1.049 467 K CA 1.165 57.428 56.287 -0.039 0.000 0.933 467 K CB 0.184 32.673 32.500 -0.018 0.000 0.717 467 K HN 0.038 nan 8.250 nan 0.000 0.442 468 E N -0.695 119.394 120.200 -0.185 0.000 2.437 468 E HA 0.038 4.388 4.350 -0.000 0.000 0.189 468 E C 0.624 176.825 176.600 -0.666 0.000 1.054 468 E CA 0.547 56.718 56.400 -0.383 0.000 0.874 468 E CB 0.804 30.269 29.700 -0.392 0.000 1.011 468 E HN 0.555 nan 8.360 nan 0.000 0.474 469 G N 0.999 109.554 108.800 -0.408 0.000 2.136 469 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.242 469 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.242 469 G C -0.121 174.615 174.900 -0.272 0.000 0.989 469 G CA 0.111 45.004 45.100 -0.344 0.000 0.682 469 G HN 0.303 nan 8.290 nan 0.000 0.522 470 Y N 0.206 120.545 120.300 0.065 0.000 2.387 470 Y HA 0.691 5.241 4.550 -0.000 0.000 0.336 470 Y C 0.589 176.547 175.900 0.095 0.000 1.067 470 Y CA -0.474 57.702 58.100 0.125 0.000 1.114 470 Y CB 1.945 40.595 38.460 0.317 0.000 1.208 470 Y HN 0.484 nan 8.280 nan 0.000 0.458 471 A N 1.380 124.316 122.820 0.194 0.000 2.527 471 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 471 A C -0.877 176.768 177.584 0.102 0.000 1.117 471 A CA -0.813 51.264 52.037 0.067 0.000 0.723 471 A CB 1.011 19.865 19.000 -0.244 0.000 1.313 471 A HN 0.704 nan 8.150 nan 0.000 0.411 472 V N -0.818 119.157 119.914 0.101 0.000 2.743 472 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 472 V C 0.558 176.778 176.094 0.210 0.000 1.057 472 V CA 0.333 62.671 62.300 0.063 0.000 1.006 472 V CB 0.784 32.571 31.823 -0.060 0.000 1.024 472 V HN 1.311 nan 8.190 nan 0.000 0.473 473 Y N 1.648 121.957 120.300 0.016 0.000 2.517 473 Y HA 0.529 5.079 4.550 -0.000 0.000 0.281 473 Y C 0.937 176.819 175.900 -0.030 0.000 1.125 473 Y CA 0.004 58.104 58.100 -0.000 0.000 1.283 473 Y CB 0.213 38.636 38.460 -0.062 0.000 1.042 473 Y HN 0.729 nan 8.280 nan 0.000 0.547 474 R N 0.680 120.804 120.500 -0.627 0.000 2.634 474 R HA 0.591 4.931 4.340 -0.000 0.000 0.263 474 R C -2.487 173.696 176.300 -0.195 0.000 1.060 474 R CA -0.626 55.048 56.100 -0.710 0.000 0.898 474 R CB 2.240 31.639 30.300 -1.502 0.000 1.253 474 R HN 0.067 nan 8.270 nan 0.000 0.461 475 V N 3.021 122.922 119.914 -0.022 0.000 3.206 475 V HA 0.438 4.557 4.120 -0.000 0.000 0.305 475 V C -1.097 175.243 176.094 0.410 0.000 1.257 475 V CA -0.947 61.569 62.300 0.360 0.000 1.057 475 V CB 2.447 34.487 31.823 0.361 0.000 1.075 475 V HN 0.999 nan 8.190 nan 0.000 0.443 476 N N 0.953 119.924 118.700 0.453 0.000 2.399 476 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 476 N C 0.922 176.565 175.510 0.222 0.000 1.272 476 N CA 0.447 53.686 53.050 0.314 0.000 0.928 476 N CB 1.196 39.766 38.487 0.139 0.000 1.158 476 N HN 0.883 nan 8.380 nan 0.000 0.463 477 T N -1.392 113.220 114.554 0.097 0.000 2.803 477 T HA -0.237 4.112 4.350 -0.000 0.000 0.269 477 T C 1.789 176.523 174.700 0.057 0.000 1.052 477 T CA 1.161 63.273 62.100 0.020 0.000 1.136 477 T CB -0.209 68.555 68.868 -0.173 0.000 0.864 477 T HN 0.685 nan 8.240 nan 0.000 0.467 478 R N 0.050 120.574 120.500 0.039 0.000 2.148 478 R HA 0.107 4.447 4.340 -0.000 0.000 0.223 478 R C 0.947 177.144 176.300 -0.172 0.000 1.088 478 R CA 0.929 57.013 56.100 -0.027 0.000 0.985 478 R CB -0.192 30.061 30.300 -0.078 0.000 0.880 478 R HN 0.509 nan 8.270 nan 0.000 0.451 479 F N 0.064 120.075 119.950 0.101 0.000 2.654 479 F HA 0.265 4.792 4.527 -0.000 0.000 0.303 479 F C 1.705 177.610 175.800 0.174 0.000 1.099 479 F CA -0.426 57.680 58.000 0.177 0.000 1.270 479 F CB 0.552 39.741 39.000 0.316 0.000 1.024 479 F HN -0.045 nan 8.300 nan 0.000 0.548 480 Q N 0.344 120.298 119.800 0.256 0.000 2.124 480 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 480 Q C 1.544 177.642 176.000 0.163 0.000 0.977 480 Q CA 2.019 57.936 55.803 0.190 0.000 0.850 480 Q CB -0.122 28.699 28.738 0.139 0.000 0.901 480 Q HN 0.463 nan 8.270 nan 0.000 0.429 481 D N -0.024 120.463 120.400 0.146 0.000 2.162 481 D HA -0.160 4.480 4.640 -0.000 0.000 0.203 481 D C 1.912 178.313 176.300 0.169 0.000 0.967 481 D CA 0.740 54.824 54.000 0.141 0.000 0.840 481 D CB 0.136 41.005 40.800 0.115 0.000 0.972 481 D HN -0.059 nan 8.370 nan 0.000 0.482 482 R N 0.170 120.788 120.500 0.196 0.000 2.073 482 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 482 R C 1.917 178.366 176.300 0.248 0.000 1.134 482 R CA 1.517 57.757 56.100 0.234 0.000 0.952 482 R CB -0.876 29.623 30.300 0.332 0.000 0.850 482 R HN 0.173 nan 8.270 nan 0.000 0.433 483 V N 0.911 120.992 119.914 0.278 0.000 2.667 483 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 483 V C 2.294 178.566 176.094 0.297 0.000 1.065 483 V CA 1.505 63.975 62.300 0.283 0.000 1.083 483 V CB -0.751 31.246 31.823 0.289 0.000 0.692 483 V HN 0.527 nan 8.190 nan 0.000 0.468 484 A N -0.541 122.409 122.820 0.217 0.000 1.972 484 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 484 A C 2.164 179.864 177.584 0.193 0.000 1.169 484 A CA 1.676 53.815 52.037 0.171 0.000 0.635 484 A CB -0.391 18.667 19.000 0.096 0.000 0.810 484 A HN 0.613 nan 8.150 nan 0.000 0.446 485 Q N -0.284 119.626 119.800 0.183 0.000 2.224 485 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 485 Q C 2.165 178.243 176.000 0.131 0.000 0.970 485 Q CA 1.382 57.277 55.803 0.153 0.000 0.865 485 Q CB -0.106 28.722 28.738 0.149 0.000 0.922 485 Q HN 0.654 nan 8.270 nan 0.000 0.445 486 S N -0.098 115.686 115.700 0.139 0.000 2.447 486 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 486 S C 0.809 175.312 174.600 -0.161 0.000 1.006 486 S CA 0.862 59.051 58.200 -0.019 0.000 0.957 486 S CB -0.076 63.071 63.200 -0.087 0.000 0.773 486 S HN 0.424 nan 8.310 nan 0.000 0.507 487 Y N 1.628 121.952 120.300 0.039 0.000 2.493 487 Y HA 0.399 4.948 4.550 -0.000 0.000 0.275 487 Y C 1.393 177.298 175.900 0.007 0.000 1.183 487 Y CA -0.005 58.108 58.100 0.021 0.000 1.258 487 Y CB -0.204 38.261 38.460 0.009 0.000 1.108 487 Y HN 0.295 nan 8.280 nan 0.000 0.521 488 G N 1.183 110.049 108.800 0.110 0.000 2.733 488 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 488 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 488 G C -1.784 173.147 174.900 0.052 0.000 1.373 488 G CA -0.538 44.605 45.100 0.073 0.000 0.838 488 G HN 0.117 nan 8.290 nan 0.000 0.588 489 P HA -0.034 nan 4.420 nan 0.000 0.217 489 P C 2.054 179.365 177.300 0.018 0.000 1.151 489 P CA 1.652 64.791 63.100 0.064 0.000 0.828 489 P CB 0.030 31.817 31.700 0.145 0.000 0.788 490 V N 1.406 121.341 119.914 0.034 0.000 2.392 490 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 490 V C 2.905 178.999 176.094 0.001 0.000 1.059 490 V CA 2.189 64.505 62.300 0.027 0.000 1.051 490 V CB -1.236 30.605 31.823 0.030 0.000 0.658 490 V HN 0.178 nan 8.190 nan 0.000 0.455 491 K N 0.173 120.568 120.400 -0.007 0.000 2.026 491 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 491 K C 2.400 178.959 176.600 -0.070 0.000 1.048 491 K CA 1.481 57.754 56.287 -0.023 0.000 0.929 491 K CB -0.144 32.360 32.500 0.008 0.000 0.713 491 K HN 0.365 nan 8.250 nan 0.000 0.439 492 R N 0.534 120.939 120.500 -0.158 0.000 2.096 492 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 492 R C 2.441 178.649 176.300 -0.153 0.000 1.127 492 R CA 1.406 57.327 56.100 -0.299 0.000 0.968 492 R CB -0.221 29.576 30.300 -0.838 0.000 0.861 492 R HN 0.210 nan 8.270 nan 0.000 0.440 493 K N 1.155 121.485 120.400 -0.116 0.000 2.026 493 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 493 K C 2.128 178.785 176.600 0.095 0.000 1.048 493 K CA 0.991 57.326 56.287 0.080 0.000 0.929 493 K CB -0.083 32.482 32.500 0.108 0.000 0.713 493 K HN 0.130 nan 8.250 nan 0.000 0.439 494 L N 1.064 122.308 121.223 0.034 0.000 2.083 494 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 494 L C 1.782 178.654 176.870 0.004 0.000 1.083 494 L CA 1.687 56.535 54.840 0.012 0.000 0.752 494 L CB -0.206 41.845 42.059 -0.012 0.000 0.899 494 L HN 0.331 nan 8.230 nan 0.000 0.433 495 E N -1.250 118.952 120.200 0.004 0.000 2.204 495 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 495 E C 1.785 178.351 176.600 -0.056 0.000 0.989 495 E CA 1.001 57.396 56.400 -0.009 0.000 0.824 495 E CB 0.020 29.675 29.700 -0.075 0.000 0.756 495 E HN 0.618 nan 8.360 nan 0.000 0.477 496 H N -0.495 118.604 119.070 0.049 0.000 2.482 496 H HA 0.152 4.707 4.556 -0.000 0.000 0.286 496 H C 1.868 177.236 175.328 0.067 0.000 1.017 496 H CA 0.911 57.016 56.048 0.094 0.000 1.322 496 H CB 0.182 30.035 29.762 0.152 0.000 1.426 496 H HN 0.153 nan 8.280 nan 0.000 0.546 497 A N 0.669 123.560 122.820 0.117 0.000 1.898 497 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 497 A C 2.182 179.748 177.584 -0.030 0.000 1.181 497 A CA 1.216 53.282 52.037 0.048 0.000 0.620 497 A CB -0.564 18.452 19.000 0.027 0.000 0.819 497 A HN 0.332 nan 8.150 nan 0.000 0.442 498 I N -0.681 119.828 120.570 -0.102 0.000 2.315 498 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 498 I C 2.462 178.413 176.117 -0.277 0.000 1.117 498 I CA 1.651 62.789 61.300 -0.271 0.000 1.404 498 I CB -0.127 37.585 38.000 -0.480 0.000 1.071 498 I HN 0.240 nan 8.210 nan 0.000 0.419 499 K N 1.500 121.850 120.400 -0.083 0.000 2.057 499 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 499 K C 2.175 178.806 176.600 0.052 0.000 1.050 499 K CA 1.483 57.822 56.287 0.086 0.000 0.935 499 K CB -0.225 32.367 32.500 0.154 0.000 0.715 499 K HN 0.011 nan 8.250 nan 0.000 0.439 500 R N -0.543 119.984 120.500 0.045 0.000 2.120 500 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 500 R C 1.986 178.292 176.300 0.010 0.000 1.123 500 R CA 1.352 57.479 56.100 0.045 0.000 0.975 500 R CB -0.309 30.024 30.300 0.054 0.000 0.866 500 R HN 0.303 nan 8.270 nan 0.000 0.446 501 A N -0.223 122.579 122.820 -0.030 0.000 1.968 501 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 501 A C 1.966 179.517 177.584 -0.054 0.000 1.169 501 A CA 1.440 53.446 52.037 -0.052 0.000 0.638 501 A CB -0.116 18.830 19.000 -0.090 0.000 0.812 501 A HN 0.300 nan 8.150 nan 0.000 0.446 502 V N -4.003 115.873 119.914 -0.063 0.000 3.621 502 V HA 0.297 4.416 4.120 -0.000 0.000 0.263 502 V C 0.217 176.333 176.094 0.036 0.000 1.272 502 V CA 1.053 63.335 62.300 -0.031 0.000 1.080 502 V CB 0.409 32.187 31.823 -0.075 0.000 0.816 502 V HN 0.287 nan 8.190 nan 0.000 0.451 503 D N 0.965 121.397 120.400 0.052 0.000 2.846 503 D HA 0.343 4.982 4.640 -0.000 0.000 0.279 503 D C -1.590 174.748 176.300 0.064 0.000 1.222 503 D CA -1.441 52.604 54.000 0.075 0.000 0.769 503 D CB 1.435 42.304 40.800 0.115 0.000 1.299 503 D HN 0.207 nan 8.370 nan 0.000 0.537 504 P HA -0.104 nan 4.420 nan 0.000 0.218 504 P C 0.729 178.059 177.300 0.049 0.000 1.148 504 P CA 0.731 63.857 63.100 0.043 0.000 0.822 504 P CB 0.471 32.188 31.700 0.028 0.000 0.784 505 N N -0.494 118.236 118.700 0.049 0.000 2.461 505 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 505 N C 0.442 175.991 175.510 0.065 0.000 1.134 505 N CA 0.244 53.324 53.050 0.050 0.000 0.878 505 N CB -1.221 37.290 38.487 0.041 0.000 0.972 505 N HN 0.047 nan 8.380 nan 0.000 0.456 506 N N 0.366 119.111 118.700 0.076 0.000 2.735 506 N HA -0.184 4.555 4.740 -0.000 0.000 0.248 506 N C 0.662 176.227 175.510 0.093 0.000 1.083 506 N CA 0.466 53.569 53.050 0.089 0.000 0.703 506 N CB -1.376 37.165 38.487 0.090 0.000 1.005 506 N HN 0.538 nan 8.380 nan 0.000 0.550 507 I N -3.786 116.839 120.570 0.092 0.000 2.852 507 I HA 0.147 4.317 4.170 -0.000 0.000 0.264 507 I C 0.448 176.628 176.117 0.105 0.000 1.179 507 I CA 0.252 61.612 61.300 0.101 0.000 1.480 507 I CB 0.032 38.092 38.000 0.099 0.000 1.111 507 I HN 0.038 nan 8.210 nan 0.000 0.441 508 L N 3.415 124.695 121.223 0.095 0.000 2.342 508 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 508 L C 0.960 177.880 176.870 0.083 0.000 1.095 508 L CA -0.453 54.434 54.840 0.079 0.000 0.843 508 L CB 0.631 42.734 42.059 0.073 0.000 1.201 508 L HN 0.408 nan 8.230 nan 0.000 0.445 509 A N 4.891 127.785 122.820 0.123 0.000 2.151 509 A HA -0.147 4.172 4.320 -0.000 0.000 0.271 509 A C -2.001 175.702 177.584 0.199 0.000 1.348 509 A CA -0.493 51.681 52.037 0.229 0.000 0.763 509 A CB -1.662 17.461 19.000 0.205 0.000 1.117 509 A HN 0.516 nan 8.150 nan 0.000 0.342 510 P HA 0.308 nan 4.420 nan 0.000 0.264 510 P C 1.157 178.534 177.300 0.127 0.000 1.193 510 P CA 1.516 64.689 63.100 0.123 0.000 0.763 510 P CB 0.814 32.580 31.700 0.109 0.000 0.810 511 G N 2.692 111.562 108.800 0.116 0.000 2.238 511 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 511 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 511 G C 0.370 175.342 174.900 0.120 0.000 0.996 511 G CA -0.234 44.932 45.100 0.110 0.000 0.632 511 G HN 0.745 nan 8.290 nan 0.000 0.503 512 R N 1.536 122.131 120.500 0.157 0.000 2.458 512 R HA 0.469 4.809 4.340 -0.000 0.000 0.303 512 R C 1.252 177.563 176.300 0.018 0.000 1.013 512 R CA 1.317 57.513 56.100 0.160 0.000 1.026 512 R CB -0.267 30.112 30.300 0.132 0.000 0.948 512 R HN 0.787 nan 8.270 nan 0.000 0.417 513 S N 2.940 118.653 115.700 0.021 0.000 3.445 513 S HA -0.197 4.272 4.470 -0.000 0.000 0.319 513 S C 0.933 175.526 174.600 -0.013 0.000 1.209 513 S CA 1.324 59.505 58.200 -0.033 0.000 0.934 513 S CB -1.787 61.335 63.200 -0.130 0.000 0.999 513 S HN 1.408 nan 8.310 nan 0.000 0.582 514 G N -0.185 108.642 108.800 0.046 0.000 2.143 514 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.248 514 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.248 514 G C -0.089 174.885 174.900 0.124 0.000 0.991 514 G CA 0.267 45.425 45.100 0.098 0.000 0.689 514 G HN 0.781 nan 8.290 nan 0.000 0.522 515 I N 1.119 121.694 120.570 0.010 0.000 2.307 515 I HA 0.510 4.679 4.170 -0.000 0.000 0.289 515 I C -0.482 175.666 176.117 0.051 0.000 1.021 515 I CA -0.553 60.662 61.300 -0.141 0.000 1.224 515 I CB 1.466 39.281 38.000 -0.309 0.000 1.376 515 I HN 0.034 nan 8.210 nan 0.000 0.470 516 D N 5.679 126.256 120.400 0.294 0.000 2.977 516 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 516 D C 0.267 176.782 176.300 0.358 0.000 1.267 516 D CA -0.505 53.650 54.000 0.258 0.000 0.884 516 D CB 2.142 43.069 40.800 0.210 0.000 1.667 516 D HN 0.340 nan 8.370 nan 0.000 0.536 517 L N 2.415 123.785 121.223 0.246 0.000 2.456 517 L HA -0.002 4.338 4.340 -0.000 0.000 0.224 517 L C 1.414 178.368 176.870 0.139 0.000 1.148 517 L CA 0.450 55.425 54.840 0.224 0.000 0.825 517 L CB -0.135 42.018 42.059 0.156 0.000 0.937 517 L HN 0.276 nan 8.230 nan 0.000 0.450 518 N N 0.377 119.146 118.700 0.115 0.000 2.449 518 N HA 0.006 4.745 4.740 -0.000 0.000 0.191 518 N C -0.039 175.487 175.510 0.027 0.000 1.161 518 N CA 0.245 53.331 53.050 0.059 0.000 0.863 518 N CB -0.158 38.360 38.487 0.052 0.000 0.980 518 N HN 0.498 nan 8.380 nan 0.000 0.458 519 N N 0.264 118.986 118.700 0.037 0.000 2.482 519 N HA 0.162 4.902 4.740 -0.000 0.000 0.279 519 N C -0.920 174.461 175.510 -0.215 0.000 1.182 519 N CA -0.548 52.461 53.050 -0.069 0.000 0.969 519 N CB 1.031 39.544 38.487 0.044 0.000 1.201 519 N HN -0.080 nan 8.380 nan 0.000 0.523 520 D N 1.684 121.807 120.400 -0.463 0.000 2.564 520 D HA 0.228 4.867 4.640 -0.000 0.000 0.226 520 D C -0.882 174.962 176.300 -0.759 0.000 1.149 520 D CA 0.392 54.109 54.000 -0.473 0.000 0.994 520 D CB -0.081 40.495 40.800 -0.374 0.000 1.029 520 D HN 0.242 nan 8.370 nan 0.000 0.517 521 F N 0.000 119.842 119.950 -0.180 0.000 2.286 521 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 521 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 521 F CB 0.000 38.780 39.000 -0.367 0.000 1.145 521 F HN 0.000 nan 8.300 nan 0.000 0.574