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 1wvf_1_A 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 0.000 177.519 177.584 -0.108 0.000 1.274 7 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 7 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 8 V N 3.488 123.324 119.914 -0.129 0.000 2.432 8 V HA 0.495 4.699 4.120 0.141 0.000 0.271 8 V C 0.129 176.038 176.094 -0.308 0.000 1.046 8 V CA 0.114 62.316 62.300 -0.164 0.000 0.945 8 V CB 0.626 32.378 31.823 -0.118 0.000 0.992 8 V HN 0.691 nan 8.190 nan 0.000 0.471 9 L N 6.404 127.444 121.223 -0.304 0.000 2.323 9 L HA 0.593 5.018 4.340 0.141 0.000 0.265 9 L C -2.463 174.255 176.870 -0.253 0.000 1.012 9 L CA -2.127 52.450 54.840 -0.439 0.000 0.820 9 L CB 2.632 44.493 42.059 -0.331 0.000 1.334 9 L HN 0.389 nan 8.230 nan 0.000 0.427 10 P HA 0.003 nan 4.420 nan 0.000 0.269 10 P C -0.989 176.287 177.300 -0.040 0.000 1.215 10 P CA -0.432 62.638 63.100 -0.051 0.000 0.780 10 P CB 0.426 32.161 31.700 0.060 0.000 0.898 11 K N 1.887 122.274 120.400 -0.022 0.000 2.466 11 K HA 0.056 4.461 4.320 0.141 0.000 0.278 11 K C 1.093 177.692 176.600 -0.002 0.000 1.048 11 K CA 1.034 57.310 56.287 -0.019 0.000 1.088 11 K CB -1.013 31.480 32.500 -0.011 0.000 0.884 11 K HN 0.774 nan 8.250 nan 0.000 0.478 12 G N 2.369 111.163 108.800 -0.010 0.000 2.180 12 G HA2 -0.257 3.787 3.960 0.141 0.000 0.263 12 G HA3 -0.257 3.787 3.960 0.141 0.000 0.263 12 G C -0.034 174.876 174.900 0.015 0.000 0.989 12 G CA 0.404 45.505 45.100 0.002 0.000 0.692 12 G HN 0.488 nan 8.290 nan 0.000 0.526 13 V N 1.518 121.442 119.914 0.017 0.000 2.472 13 V HA 0.653 4.858 4.120 0.141 0.000 0.290 13 V C 1.118 177.231 176.094 0.031 0.000 1.037 13 V CA -0.038 62.289 62.300 0.045 0.000 0.908 13 V CB 1.596 33.469 31.823 0.083 0.000 0.985 13 V HN 0.647 nan 8.190 nan 0.000 0.454 14 T N 1.492 116.076 114.554 0.050 0.000 2.868 14 T HA 0.184 4.619 4.350 0.141 0.000 0.292 14 T C 0.843 175.584 174.700 0.069 0.000 1.028 14 T CA -0.144 61.980 62.100 0.040 0.000 1.059 14 T CB 1.217 70.108 68.868 0.038 0.000 0.991 14 T HN 0.549 nan 8.240 nan 0.000 0.531 15 Q N 1.694 121.523 119.800 0.049 0.000 2.096 15 Q HA 0.026 4.451 4.340 0.141 0.000 0.204 15 Q C 2.333 178.397 176.000 0.107 0.000 0.982 15 Q CA 2.414 58.268 55.803 0.086 0.000 0.850 15 Q CB -1.178 27.588 28.738 0.047 0.000 0.901 15 Q HN 0.987 nan 8.270 nan 0.000 0.422 16 G N 0.094 108.927 108.800 0.054 0.000 2.418 16 G HA2 -0.244 3.801 3.960 0.141 0.000 0.217 16 G HA3 -0.244 3.801 3.960 0.141 0.000 0.217 16 G C 1.312 176.204 174.900 -0.012 0.000 1.158 16 G CA 0.818 45.930 45.100 0.020 0.000 0.771 16 G HN 0.312 nan 8.290 nan 0.000 0.545 17 E N -0.069 120.143 120.200 0.021 0.000 2.107 17 E HA -0.040 4.395 4.350 0.141 0.000 0.191 17 E C 2.054 178.613 176.600 -0.068 0.000 0.982 17 E CA 0.250 56.637 56.400 -0.022 0.000 0.809 17 E CB -0.349 29.405 29.700 0.089 0.000 0.756 17 E HN 0.452 nan 8.360 nan 0.000 0.459 18 F N 2.418 122.316 119.950 -0.086 0.000 2.134 18 F HA -0.148 4.463 4.527 0.140 0.000 0.299 18 F C 1.769 177.500 175.800 -0.115 0.000 1.097 18 F CA 1.470 59.427 58.000 -0.070 0.000 1.264 18 F CB -0.324 38.666 39.000 -0.017 0.000 1.001 18 F HN 0.009 nan 8.300 nan 0.000 0.479 19 N N -0.201 118.447 118.700 -0.085 0.000 2.120 19 N HA -0.239 4.586 4.740 0.141 0.000 0.188 19 N C 1.768 177.106 175.510 -0.286 0.000 1.024 19 N CA 1.114 54.064 53.050 -0.166 0.000 0.852 19 N CB -0.186 38.268 38.487 -0.054 0.000 1.003 19 N HN 0.074 nan 8.380 nan 0.000 0.424 20 K N 1.608 121.796 120.400 -0.353 0.000 2.057 20 K HA 0.014 4.419 4.320 0.141 0.000 0.206 20 K C 1.818 178.062 176.600 -0.593 0.000 1.050 20 K CA 1.266 57.272 56.287 -0.468 0.000 0.935 20 K CB -0.482 31.623 32.500 -0.659 0.000 0.715 20 K HN 0.126 nan 8.250 nan 0.000 0.439 21 A N 0.080 122.463 122.820 -0.730 0.000 1.902 21 A HA -0.116 4.289 4.320 0.141 0.000 0.217 21 A C 2.339 179.380 177.584 -0.905 0.000 1.181 21 A CA 1.927 53.469 52.037 -0.824 0.000 0.623 21 A CB -0.854 17.735 19.000 -0.685 0.000 0.818 21 A HN 0.121 nan 8.150 nan 0.000 0.443 22 V N 0.372 119.917 119.914 -0.615 0.000 2.343 22 V HA -0.330 3.875 4.120 0.141 0.000 0.247 22 V C 2.755 178.739 176.094 -0.182 0.000 1.051 22 V CA 2.326 64.447 62.300 -0.299 0.000 1.036 22 V CB -0.844 30.771 31.823 -0.347 0.000 0.654 22 V HN 0.808 nan 8.190 nan 0.000 0.451 23 Q N 0.358 120.023 119.800 -0.225 0.000 2.061 23 Q HA -0.290 4.135 4.340 0.141 0.000 0.204 23 Q C 2.305 178.235 176.000 -0.116 0.000 0.984 23 Q CA 2.135 57.854 55.803 -0.139 0.000 0.846 23 Q CB -0.116 28.536 28.738 -0.144 0.000 0.902 23 Q HN 0.614 nan 8.270 nan 0.000 0.421 24 K N -0.453 119.828 120.400 -0.199 0.000 2.097 24 K HA -0.110 4.295 4.320 0.141 0.000 0.205 24 K C 1.987 178.562 176.600 -0.041 0.000 1.050 24 K CA 1.262 57.462 56.287 -0.146 0.000 0.938 24 K CB -0.154 32.223 32.500 -0.206 0.000 0.718 24 K HN 0.167 nan 8.250 nan 0.000 0.442 25 F N 1.486 121.398 119.950 -0.063 0.000 2.134 25 F HA -0.116 4.496 4.527 0.141 0.000 0.299 25 F C 2.252 178.026 175.800 -0.043 0.000 1.097 25 F CA 1.159 59.127 58.000 -0.053 0.000 1.264 25 F CB -0.574 38.378 39.000 -0.080 0.000 1.001 25 F HN -0.054 nan 8.300 nan 0.000 0.479 26 R N -0.128 120.452 120.500 0.134 0.000 2.092 26 R HA -0.077 4.347 4.340 0.141 0.000 0.231 26 R C 2.411 178.739 176.300 0.046 0.000 1.119 26 R CA 1.186 57.326 56.100 0.067 0.000 0.970 26 R CB -0.749 29.569 30.300 0.030 0.000 0.864 26 R HN 0.256 nan 8.270 nan 0.000 0.440 27 A N 1.056 123.895 122.820 0.032 0.000 1.930 27 A HA -0.141 4.264 4.320 0.141 0.000 0.217 27 A C 2.054 179.660 177.584 0.035 0.000 1.175 27 A CA 1.032 53.083 52.037 0.022 0.000 0.627 27 A CB -0.323 18.680 19.000 0.006 0.000 0.815 27 A HN 0.244 nan 8.150 nan 0.000 0.443 28 L N -0.891 120.367 121.223 0.059 0.000 2.095 28 L HA 0.092 4.516 4.340 0.141 0.000 0.204 28 L C 1.919 178.822 176.870 0.055 0.000 1.080 28 L CA 1.694 56.573 54.840 0.065 0.000 0.759 28 L CB -0.168 41.953 42.059 0.104 0.000 0.914 28 L HN 0.354 nan 8.230 nan 0.000 0.439 29 L N -0.939 120.321 121.223 0.062 0.000 2.609 29 L HA 0.489 4.913 4.340 0.141 0.000 0.230 29 L C 0.748 177.635 176.870 0.029 0.000 1.087 29 L CA 0.134 54.996 54.840 0.038 0.000 0.874 29 L CB -0.357 41.717 42.059 0.026 0.000 1.114 29 L HN 0.332 nan 8.230 nan 0.000 0.488 30 G N 1.033 109.853 108.800 0.033 0.000 2.788 30 G HA2 -0.239 3.805 3.960 0.141 0.000 0.686 30 G HA3 -0.239 3.805 3.960 0.141 0.000 0.686 30 G C -0.081 174.834 174.900 0.026 0.000 1.147 30 G CA -0.089 45.026 45.100 0.026 0.000 0.755 30 G HN 0.224 nan 8.290 nan 0.000 0.634 31 D N 0.270 120.684 120.400 0.024 0.000 2.172 31 D HA -0.124 4.601 4.640 0.141 0.000 0.196 31 D C 1.757 178.071 176.300 0.024 0.000 0.999 31 D CA 2.058 56.073 54.000 0.024 0.000 0.856 31 D CB 0.118 40.930 40.800 0.020 0.000 0.934 31 D HN 0.411 nan 8.370 nan 0.000 0.453 32 D N -0.660 119.754 120.400 0.024 0.000 2.350 32 D HA -0.055 4.670 4.640 0.141 0.000 0.216 32 D C 0.892 177.208 176.300 0.027 0.000 0.968 32 D CA 0.485 54.500 54.000 0.026 0.000 0.894 32 D CB -0.196 40.619 40.800 0.025 0.000 0.909 32 D HN 0.322 nan 8.370 nan 0.000 0.520 33 N N -0.051 118.660 118.700 0.019 0.000 2.235 33 N HA 0.048 4.873 4.740 0.141 0.000 0.209 33 N C -0.658 174.844 175.510 -0.014 0.000 1.122 33 N CA 0.093 53.148 53.050 0.008 0.000 0.845 33 N CB 1.919 40.407 38.487 0.002 0.000 1.004 33 N HN -0.042 nan 8.380 nan 0.000 0.499 34 V N 2.223 122.137 119.914 0.000 0.000 2.409 34 V HA 0.392 4.596 4.120 0.141 0.000 0.290 34 V C -0.296 175.802 176.094 0.007 0.000 1.017 34 V CA -0.598 61.696 62.300 -0.011 0.000 0.841 34 V CB 2.058 33.897 31.823 0.027 0.000 1.003 34 V HN -0.008 nan 8.190 nan 0.000 0.426 35 L N 5.935 127.152 121.223 -0.010 0.000 2.276 35 L HA 0.498 4.922 4.340 0.141 0.000 0.286 35 L C 0.690 177.576 176.870 0.027 0.000 1.024 35 L CA -0.449 54.401 54.840 0.017 0.000 0.826 35 L CB 1.572 43.647 42.059 0.026 0.000 1.211 35 L HN 0.632 nan 8.230 nan 0.000 0.422 36 V N -1.915 118.035 119.914 0.060 0.000 3.502 36 V HA 0.286 4.491 4.120 0.141 0.000 0.288 36 V C 0.608 176.753 176.094 0.085 0.000 1.461 36 V CA -0.203 62.156 62.300 0.098 0.000 1.029 36 V CB 0.299 32.203 31.823 0.134 0.000 0.843 36 V HN 0.560 nan 8.190 nan 0.000 0.438 37 E N 1.291 121.531 120.200 0.068 0.000 2.331 37 E HA 0.400 4.834 4.350 0.141 0.000 0.272 37 E C 0.966 177.602 176.600 0.060 0.000 1.036 37 E CA 0.280 56.716 56.400 0.059 0.000 0.864 37 E CB 1.871 31.603 29.700 0.052 0.000 1.035 37 E HN 0.277 nan 8.360 nan 0.000 0.408 38 S N 2.518 118.248 115.700 0.050 0.000 2.368 38 S HA -0.221 4.333 4.470 0.141 0.000 0.226 38 S C 1.282 175.917 174.600 0.058 0.000 1.044 38 S CA 1.961 60.190 58.200 0.048 0.000 1.062 38 S CB -0.206 63.014 63.200 0.034 0.000 0.931 38 S HN 0.622 nan 8.310 nan 0.000 0.440 39 D N 1.274 121.706 120.400 0.053 0.000 2.123 39 D HA -0.214 4.511 4.640 0.141 0.000 0.196 39 D C 1.791 178.137 176.300 0.076 0.000 0.992 39 D CA 1.124 55.156 54.000 0.054 0.000 0.833 39 D CB -0.595 40.230 40.800 0.043 0.000 0.954 39 D HN 0.516 nan 8.370 nan 0.000 0.455 40 Q N 0.055 119.908 119.800 0.089 0.000 2.167 40 Q HA 0.051 4.476 4.340 0.141 0.000 0.202 40 Q C 2.477 178.604 176.000 0.211 0.000 0.970 40 Q CA 0.535 56.415 55.803 0.128 0.000 0.855 40 Q CB 0.041 28.846 28.738 0.113 0.000 0.911 40 Q HN 0.359 nan 8.270 nan 0.000 0.438 41 L N -0.189 121.140 121.223 0.177 0.000 2.492 41 L HA -0.043 4.382 4.340 0.141 0.000 0.223 41 L C 2.068 179.078 176.870 0.233 0.000 1.132 41 L CA -0.093 54.890 54.840 0.238 0.000 0.850 41 L CB -0.102 42.026 42.059 0.115 0.000 0.966 41 L HN 0.057 nan 8.230 nan 0.000 0.454 42 V N 1.453 121.454 119.914 0.145 0.000 2.250 42 V HA -0.225 3.980 4.120 0.141 0.000 0.250 42 V C 0.084 176.230 176.094 0.087 0.000 1.060 42 V CA 2.484 64.842 62.300 0.096 0.000 1.030 42 V CB -1.601 30.257 31.823 0.059 0.000 0.643 42 V HN 0.413 nan 8.190 nan 0.000 0.445 43 P HA -0.166 nan 4.420 nan 0.000 0.220 43 P C 1.257 178.535 177.300 -0.036 0.000 1.148 43 P CA 1.643 64.724 63.100 -0.032 0.000 0.803 43 P CB -0.147 31.477 31.700 -0.128 0.000 0.782 44 Y N 0.182 120.520 120.300 0.064 0.000 2.373 44 Y HA -0.018 4.616 4.550 0.140 0.000 0.293 44 Y C 2.402 178.337 175.900 0.058 0.000 1.129 44 Y CA 1.213 59.354 58.100 0.070 0.000 1.226 44 Y CB -1.135 37.365 38.460 0.068 0.000 1.000 44 Y HN 0.016 nan 8.280 nan 0.000 0.549 45 N N 0.269 119.085 118.700 0.194 0.000 2.422 45 N HA -0.048 4.776 4.740 0.141 0.000 0.181 45 N C 0.352 175.907 175.510 0.076 0.000 1.080 45 N CA -0.116 53.005 53.050 0.118 0.000 0.893 45 N CB 0.134 38.675 38.487 0.090 0.000 0.973 45 N HN 0.043 nan 8.380 nan 0.000 0.456 46 K N 1.724 122.168 120.400 0.072 0.000 2.484 46 K HA 0.069 4.473 4.320 0.141 0.000 0.280 46 K C -0.500 176.123 176.600 0.038 0.000 1.013 46 K CA 0.299 56.613 56.287 0.044 0.000 1.029 46 K CB 0.240 32.769 32.500 0.049 0.000 0.902 46 K HN 0.208 nan 8.250 nan 0.000 0.481 47 I N 0.856 121.423 120.570 -0.004 0.000 2.994 47 I HA 0.289 4.544 4.170 0.141 0.000 0.306 47 I C -0.181 175.888 176.117 -0.079 0.000 1.195 47 I CA -1.095 60.182 61.300 -0.038 0.000 1.001 47 I CB 2.252 40.206 38.000 -0.077 0.000 1.244 47 I HN 0.571 nan 8.210 nan 0.000 0.437 48 M N 2.019 121.551 119.600 -0.113 0.000 2.347 48 M HA 0.367 4.931 4.480 0.141 0.000 0.302 48 M C -0.305 175.940 176.300 -0.091 0.000 1.051 48 M CA -0.113 55.080 55.300 -0.180 0.000 0.988 48 M CB 0.556 32.973 32.600 -0.305 0.000 1.475 48 M HN 0.593 nan 8.290 nan 0.000 0.530 49 M N 2.110 121.675 119.600 -0.058 0.000 2.202 49 M HA 0.202 4.766 4.480 0.141 0.000 0.316 49 M C -1.804 174.556 176.300 0.099 0.000 1.138 49 M CA -1.522 53.774 55.300 -0.007 0.000 1.151 49 M CB 0.098 32.647 32.600 -0.084 0.000 1.422 49 M HN -0.224 nan 8.290 nan 0.000 0.471 50 P HA 0.170 nan 4.420 nan 0.000 0.220 50 P C -1.084 176.227 177.300 0.019 0.000 1.806 50 P CA 0.233 63.355 63.100 0.037 0.000 0.976 50 P CB -0.050 31.523 31.700 -0.212 0.000 1.952 51 V N 1.121 121.060 119.914 0.042 0.000 3.147 51 V HA 0.251 4.455 4.120 0.141 0.000 0.299 51 V C -0.821 175.298 176.094 0.041 0.000 1.302 51 V CA -1.125 61.194 62.300 0.032 0.000 1.015 51 V CB 2.733 34.581 31.823 0.042 0.000 1.086 51 V HN 0.320 nan 8.190 nan 0.000 0.437 52 E N 3.342 123.556 120.200 0.024 0.000 2.404 52 E HA 0.151 4.585 4.350 0.141 0.000 0.261 52 E C 0.235 176.854 176.600 0.032 0.000 1.074 52 E CA -0.243 56.168 56.400 0.019 0.000 0.917 52 E CB 0.397 30.098 29.700 0.002 0.000 0.965 52 E HN 0.599 nan 8.360 nan 0.000 0.433 53 N N 1.883 120.598 118.700 0.026 0.000 2.132 53 N HA -0.251 4.573 4.740 0.141 0.000 0.191 53 N C 1.674 177.200 175.510 0.026 0.000 1.015 53 N CA 1.866 54.937 53.050 0.035 0.000 0.864 53 N CB -0.732 37.769 38.487 0.022 0.000 1.006 53 N HN 0.702 nan 8.380 nan 0.000 0.430 54 A N 0.657 123.475 122.820 -0.003 0.000 1.986 54 A HA -0.071 4.333 4.320 0.141 0.000 0.220 54 A C 2.265 179.804 177.584 -0.074 0.000 1.171 54 A CA 1.942 53.960 52.037 -0.032 0.000 0.640 54 A CB -0.836 18.141 19.000 -0.038 0.000 0.811 54 A HN 0.342 nan 8.150 nan 0.000 0.451 55 A N -2.068 120.699 122.820 -0.089 0.000 2.121 55 A HA -0.099 4.305 4.320 0.141 0.000 0.218 55 A C 1.499 178.771 177.584 -0.521 0.000 1.154 55 A CA 1.278 53.167 52.037 -0.246 0.000 0.679 55 A CB -0.472 18.403 19.000 -0.209 0.000 0.795 55 A HN 0.672 nan 8.150 nan 0.000 0.458 56 H N -1.408 117.607 119.070 -0.092 0.000 2.575 56 H HA 0.418 5.058 4.556 0.141 0.000 0.256 56 H C 0.223 175.493 175.328 -0.097 0.000 1.162 56 H CA 0.111 56.086 56.048 -0.122 0.000 0.969 56 H CB -0.039 29.642 29.762 -0.134 0.000 1.796 56 H HN 0.439 nan 8.280 nan 0.000 0.607 57 A N 3.418 126.222 122.820 -0.026 0.000 2.454 57 A HA 0.304 4.709 4.320 0.141 0.000 0.260 57 A C -2.135 175.430 177.584 -0.033 0.000 1.106 57 A CA -1.032 50.997 52.037 -0.014 0.000 0.780 57 A CB 0.286 19.270 19.000 -0.026 0.000 1.044 57 A HN 0.066 nan 8.150 nan 0.000 0.498 58 P HA 0.167 nan 4.420 nan 0.000 0.281 58 P C 0.584 177.869 177.300 -0.024 0.000 1.249 58 P CA -0.248 62.841 63.100 -0.019 0.000 0.810 58 P CB 1.511 33.199 31.700 -0.020 0.000 1.008 59 S N 0.903 116.593 115.700 -0.017 0.000 2.470 59 S HA 0.395 4.950 4.470 0.141 0.000 0.225 59 S C 0.764 175.443 174.600 0.131 0.000 1.006 59 S CA 0.459 58.633 58.200 -0.044 0.000 0.934 59 S CB -0.308 62.768 63.200 -0.207 0.000 0.778 59 S HN 0.828 nan 8.310 nan 0.000 0.517 60 A N -0.134 122.756 122.820 0.118 0.000 2.515 60 A HA 0.798 5.202 4.320 0.141 0.000 0.292 60 A C -1.587 175.935 177.584 -0.103 0.000 1.065 60 A CA -0.462 51.622 52.037 0.080 0.000 0.641 60 A CB 0.325 19.462 19.000 0.229 0.000 1.306 60 A HN 1.245 nan 8.150 nan 0.000 0.441 61 A N -0.283 122.412 122.820 -0.208 0.000 2.422 61 A HA 0.810 5.214 4.320 0.141 0.000 0.302 61 A C -0.643 176.793 177.584 -0.247 0.000 1.041 61 A CA 0.019 51.835 52.037 -0.368 0.000 0.708 61 A CB 1.336 19.814 19.000 -0.868 0.000 1.257 61 A HN 2.303 nan 8.150 nan 0.000 0.414 62 V N -0.051 119.712 119.914 -0.253 0.000 2.588 62 V HA 0.878 5.082 4.120 0.141 0.000 0.304 62 V C -0.162 175.847 176.094 -0.141 0.000 1.042 62 V CA -0.153 62.005 62.300 -0.237 0.000 0.877 62 V CB 1.287 32.832 31.823 -0.464 0.000 0.996 62 V HN 1.160 nan 8.190 nan 0.000 0.425 63 T N 1.921 116.432 114.554 -0.072 0.000 2.929 63 T HA 0.805 5.239 4.350 0.141 0.000 0.331 63 T C 0.145 174.827 174.700 -0.031 0.000 1.120 63 T CA 0.164 62.251 62.100 -0.022 0.000 0.973 63 T CB 0.699 69.583 68.868 0.028 0.000 1.036 63 T HN 1.585 nan 8.240 nan 0.000 0.502 64 A N 2.873 125.668 122.820 -0.041 0.000 2.340 64 A HA 0.613 5.018 4.320 0.141 0.000 0.268 64 A C 1.124 178.699 177.584 -0.015 0.000 1.100 64 A CA -0.729 51.290 52.037 -0.030 0.000 0.803 64 A CB 0.423 19.400 19.000 -0.039 0.000 1.043 64 A HN 0.809 nan 8.150 nan 0.000 0.488 65 T N 0.397 114.947 114.554 -0.006 0.000 3.010 65 T HA 0.239 4.673 4.350 0.141 0.000 0.257 65 T C 0.456 175.156 174.700 -0.000 0.000 1.020 65 T CA 0.870 62.970 62.100 -0.001 0.000 0.938 65 T CB -0.153 68.718 68.868 0.004 0.000 1.049 65 T HN 1.065 nan 8.240 nan 0.000 0.522 66 T N -2.029 112.525 114.554 -0.000 0.000 2.843 66 T HA 0.512 4.947 4.350 0.141 0.000 0.302 66 T C 1.035 175.736 174.700 0.002 0.000 1.232 66 T CA -0.618 61.484 62.100 0.003 0.000 1.009 66 T CB 1.450 70.322 68.868 0.007 0.000 1.254 66 T HN -0.285 nan 8.240 nan 0.000 0.504 67 V N 1.119 121.036 119.914 0.004 0.000 2.332 67 V HA -0.120 4.085 4.120 0.141 0.000 0.248 67 V C 2.608 178.707 176.094 0.008 0.000 1.055 67 V CA 2.237 64.540 62.300 0.004 0.000 1.038 67 V CB -1.018 30.809 31.823 0.007 0.000 0.651 67 V HN 0.934 nan 8.190 nan 0.000 0.450 68 E N -0.128 120.078 120.200 0.010 0.000 2.110 68 E HA -0.229 4.205 4.350 0.141 0.000 0.193 68 E C 2.270 178.881 176.600 0.020 0.000 0.988 68 E CA 1.193 57.602 56.400 0.014 0.000 0.804 68 E CB -0.288 29.420 29.700 0.013 0.000 0.745 68 E HN 0.657 nan 8.360 nan 0.000 0.458 69 Q N -0.198 119.612 119.800 0.017 0.000 2.119 69 Q HA -0.083 4.342 4.340 0.141 0.000 0.201 69 Q C 2.187 178.201 176.000 0.023 0.000 0.972 69 Q CA 1.187 57.004 55.803 0.023 0.000 0.847 69 Q CB 0.049 28.795 28.738 0.014 0.000 0.903 69 Q HN 0.175 nan 8.270 nan 0.000 0.433 70 V N 1.107 121.027 119.914 0.010 0.000 2.407 70 V HA -0.282 3.923 4.120 0.141 0.000 0.248 70 V C 2.095 178.204 176.094 0.025 0.000 1.055 70 V CA 1.787 64.090 62.300 0.006 0.000 1.049 70 V CB -0.510 31.307 31.823 -0.009 0.000 0.662 70 V HN 0.378 nan 8.190 nan 0.000 0.455 71 Q N 0.020 119.835 119.800 0.025 0.000 2.124 71 Q HA -0.145 4.280 4.340 0.141 0.000 0.202 71 Q C 2.392 178.420 176.000 0.047 0.000 0.977 71 Q CA 1.680 57.502 55.803 0.032 0.000 0.850 71 Q CB -0.525 28.228 28.738 0.025 0.000 0.901 71 Q HN 0.725 nan 8.270 nan 0.000 0.429 72 G N 0.055 108.888 108.800 0.054 0.000 2.408 72 G HA2 -0.201 3.844 3.960 0.141 0.000 0.217 72 G HA3 -0.201 3.844 3.960 0.141 0.000 0.217 72 G C 1.494 176.469 174.900 0.125 0.000 1.150 72 G CA 0.714 45.858 45.100 0.074 0.000 0.776 72 G HN 0.197 nan 8.290 nan 0.000 0.542 73 V N 1.259 121.257 119.914 0.140 0.000 2.295 73 V HA -0.205 4.000 4.120 0.141 0.000 0.246 73 V C 3.214 179.437 176.094 0.215 0.000 1.049 73 V CA 1.910 64.348 62.300 0.231 0.000 1.024 73 V CB -0.416 31.455 31.823 0.079 0.000 0.648 73 V HN 0.406 nan 8.190 nan 0.000 0.447 74 V N -1.076 118.910 119.914 0.119 0.000 2.515 74 V HA -0.225 3.980 4.120 0.141 0.000 0.250 74 V C 2.308 178.452 176.094 0.084 0.000 1.058 74 V CA 2.262 64.622 62.300 0.100 0.000 1.064 74 V CB -0.916 30.947 31.823 0.065 0.000 0.675 74 V HN 0.552 nan 8.190 nan 0.000 0.461 75 K N 0.611 121.053 120.400 0.070 0.000 2.032 75 K HA -0.121 4.284 4.320 0.141 0.000 0.209 75 K C 2.116 178.729 176.600 0.021 0.000 1.048 75 K CA 2.350 58.658 56.287 0.036 0.000 0.927 75 K CB -0.357 32.161 32.500 0.029 0.000 0.712 75 K HN 0.552 nan 8.250 nan 0.000 0.441 76 I N 0.807 121.408 120.570 0.052 0.000 2.226 76 I HA -0.360 3.894 4.170 0.141 0.000 0.245 76 I C 2.495 178.631 176.117 0.033 0.000 1.100 76 I CA 0.976 62.279 61.300 0.005 0.000 1.374 76 I CB -0.302 37.647 38.000 -0.086 0.000 1.057 76 I HN 0.353 nan 8.210 nan 0.000 0.413 77 C N 0.617 119.996 119.300 0.132 0.000 2.413 77 C HA -0.146 4.398 4.460 0.141 0.000 0.276 77 C C 2.642 177.677 174.990 0.075 0.000 1.248 77 C CA 0.840 59.949 59.018 0.152 0.000 1.742 77 C CB -1.427 26.427 27.740 0.190 0.000 2.017 77 C HN 0.542 nan 8.230 nan 0.000 0.481 78 N N 0.606 119.328 118.700 0.036 0.000 2.188 78 N HA -0.104 4.721 4.740 0.141 0.000 0.184 78 N C 1.677 177.146 175.510 -0.068 0.000 1.018 78 N CA 1.136 54.187 53.050 0.001 0.000 0.858 78 N CB -0.384 38.104 38.487 0.001 0.000 0.989 78 N HN 0.647 nan 8.380 nan 0.000 0.426 79 E N -0.210 119.899 120.200 -0.151 0.000 2.077 79 E HA -0.122 4.312 4.350 0.141 0.000 0.193 79 E C 0.609 176.874 176.600 -0.558 0.000 0.989 79 E CA 0.933 57.105 56.400 -0.380 0.000 0.800 79 E CB 0.032 29.428 29.700 -0.506 0.000 0.746 79 E HN 0.494 nan 8.360 nan 0.000 0.452 80 H N -0.409 118.645 119.070 -0.026 0.000 2.581 80 H HA 0.176 4.816 4.556 0.141 0.000 0.275 80 H C -0.279 175.065 175.328 0.026 0.000 1.126 80 H CA -0.018 56.021 56.048 -0.015 0.000 1.097 80 H CB 0.709 30.434 29.762 -0.061 0.000 1.626 80 H HN -0.058 nan 8.280 nan 0.000 0.565 81 K N 0.976 121.426 120.400 0.083 0.000 3.257 81 K HA -0.142 4.263 4.320 0.141 0.000 0.270 81 K C -0.274 176.404 176.600 0.131 0.000 0.984 81 K CA 0.324 56.666 56.287 0.090 0.000 0.739 81 K CB -1.864 30.679 32.500 0.072 0.000 1.351 81 K HN 0.327 nan 8.250 nan 0.000 0.463 82 I N 2.186 122.854 120.570 0.163 0.000 2.315 82 I HA 0.204 4.458 4.170 0.141 0.000 0.291 82 I C -1.611 174.621 176.117 0.191 0.000 1.006 82 I CA -2.619 58.808 61.300 0.212 0.000 1.265 82 I CB 0.881 39.053 38.000 0.287 0.000 1.387 82 I HN -0.051 nan 8.210 nan 0.000 0.475 83 P HA 0.392 nan 4.420 nan 0.000 0.286 83 P C -0.757 176.646 177.300 0.172 0.000 1.269 83 P CA -0.286 62.906 63.100 0.152 0.000 0.787 83 P CB 1.222 32.999 31.700 0.129 0.000 0.920 84 I N -0.027 120.640 120.570 0.160 0.000 2.474 84 I HA 0.550 4.805 4.170 0.141 0.000 0.294 84 I C -0.699 175.535 176.117 0.195 0.000 1.005 84 I CA -1.102 60.288 61.300 0.151 0.000 1.113 84 I CB 2.648 40.698 38.000 0.082 0.000 1.289 84 I HN 0.387 nan 8.210 nan 0.000 0.436 85 W N 6.412 127.714 121.300 0.004 0.000 2.294 85 W HA 0.460 5.207 4.660 0.144 0.000 0.314 85 W C -1.254 175.259 176.519 -0.010 0.000 1.044 85 W CA -0.436 56.911 57.345 0.003 0.000 1.284 85 W CB 1.941 31.410 29.460 0.015 0.000 1.231 85 W HN 0.566 nan 8.180 nan 0.000 0.419 86 T N 7.463 121.700 114.554 -0.528 0.000 2.806 86 T HA 0.433 4.868 4.350 0.141 0.000 0.290 86 T C 0.137 174.504 174.700 -0.556 0.000 0.966 86 T CA -0.221 61.628 62.100 -0.418 0.000 1.060 86 T CB 1.031 69.717 68.868 -0.303 0.000 0.927 86 T HN 0.435 nan 8.240 nan 0.000 0.485 87 I N -0.899 119.509 120.570 -0.270 0.000 2.934 87 I HA 0.692 4.946 4.170 0.141 0.000 0.306 87 I C 0.193 176.241 176.117 -0.115 0.000 1.110 87 I CA -0.868 60.325 61.300 -0.177 0.000 1.019 87 I CB 2.313 40.314 38.000 0.001 0.000 1.227 87 I HN 0.415 nan 8.210 nan 0.000 0.434 88 S N 1.456 117.087 115.700 -0.116 0.000 2.583 88 S HA 0.047 4.601 4.470 0.141 0.000 0.203 88 S C 1.394 175.948 174.600 -0.077 0.000 0.952 88 S CA 1.057 59.195 58.200 -0.104 0.000 0.887 88 S CB -0.028 63.088 63.200 -0.140 0.000 0.857 88 S HN 0.898 nan 8.310 nan 0.000 0.611 89 T N -1.157 113.340 114.554 -0.096 0.000 3.001 89 T HA 0.419 4.853 4.350 0.141 0.000 0.251 89 T C 1.408 176.069 174.700 -0.065 0.000 1.040 89 T CA 0.637 62.691 62.100 -0.076 0.000 0.985 89 T CB 0.300 69.105 68.868 -0.106 0.000 1.011 89 T HN 0.665 nan 8.240 nan 0.000 0.509 90 G N 2.815 111.574 108.800 -0.069 0.000 2.187 90 G HA2 -0.284 3.761 3.960 0.141 0.000 0.261 90 G HA3 -0.284 3.761 3.960 0.141 0.000 0.261 90 G C 0.633 175.428 174.900 -0.174 0.000 1.000 90 G CA -0.016 45.051 45.100 -0.055 0.000 0.718 90 G HN 0.476 nan 8.290 nan 0.000 0.519 91 R N 0.160 120.489 120.500 -0.286 0.000 2.978 91 R HA 0.175 4.600 4.340 0.141 0.000 0.298 91 R C 0.626 176.443 176.300 -0.805 0.000 1.296 91 R CA -0.657 55.012 56.100 -0.718 0.000 1.181 91 R CB -0.499 29.570 30.300 -0.386 0.000 1.348 91 R HN 0.253 nan 8.270 nan 0.000 0.585 92 N N 1.434 119.896 118.700 -0.396 0.000 2.878 92 N HA 0.006 4.831 4.740 0.141 0.000 0.282 92 N C -0.824 174.737 175.510 0.085 0.000 1.284 92 N CA -0.138 52.875 53.050 -0.062 0.000 1.053 92 N CB -0.344 38.194 38.487 0.085 0.000 1.382 92 N HN -0.027 nan 8.380 nan 0.000 0.529 93 F N 0.018 120.093 119.950 0.207 0.000 2.608 93 F HA 0.210 4.823 4.527 0.143 0.000 0.380 93 F C 1.970 177.865 175.800 0.158 0.000 1.083 93 F CA 0.236 58.307 58.000 0.118 0.000 1.266 93 F CB -0.132 38.928 39.000 0.100 0.000 1.076 93 F HN 0.282 nan 8.300 nan 0.000 0.574 94 G N 2.167 111.017 108.800 0.082 0.000 2.199 94 G HA2 -0.353 3.692 3.960 0.141 0.000 0.254 94 G HA3 -0.353 3.692 3.960 0.141 0.000 0.254 94 G C 0.269 175.030 174.900 -0.232 0.000 0.982 94 G CA 0.162 45.092 45.100 -0.283 0.000 0.632 94 G HN 0.635 nan 8.290 nan 0.000 0.529 95 Y N -0.266 120.166 120.300 0.221 0.000 2.675 95 Y HA 0.470 5.108 4.550 0.146 0.000 0.248 95 Y C 1.837 177.776 175.900 0.066 0.000 1.161 95 Y CA 0.071 58.267 58.100 0.159 0.000 1.203 95 Y CB 1.157 39.718 38.460 0.168 0.000 1.262 95 Y HN 0.981 nan 8.280 nan 0.000 0.544 96 G N -1.328 107.545 108.800 0.121 0.000 2.229 96 G HA2 -0.226 3.818 3.960 0.141 0.000 0.189 96 G HA3 -0.226 3.818 3.960 0.141 0.000 0.189 96 G C 0.620 175.546 174.900 0.043 0.000 1.000 96 G CA 0.040 45.140 45.100 0.000 0.000 0.663 96 G HN 0.216 nan 8.290 nan 0.000 0.493 97 S N -1.058 114.712 115.700 0.116 0.000 3.949 97 S HA -0.229 4.326 4.470 0.141 0.000 0.626 97 S C 1.919 176.588 174.600 0.116 0.000 2.168 97 S CA 2.275 60.540 58.200 0.108 0.000 4.124 97 S CB -1.401 61.912 63.200 0.188 0.000 0.220 97 S HN 2.184 nan 8.310 nan 0.000 0.750 98 A N 0.782 123.687 122.820 0.143 0.000 2.348 98 A HA 0.683 5.087 4.320 0.141 0.000 0.224 98 A C 0.680 178.438 177.584 0.291 0.000 1.227 98 A CA 1.020 53.198 52.037 0.235 0.000 0.885 98 A CB -0.308 18.810 19.000 0.197 0.000 0.933 98 A HN 1.430 nan 8.150 nan 0.000 0.506 99 A N 1.620 124.517 122.820 0.128 0.000 2.351 99 A HA 0.585 4.990 4.320 0.141 0.000 0.257 99 A C -2.290 175.076 177.584 -0.364 0.000 1.087 99 A CA -1.439 50.597 52.037 -0.002 0.000 0.798 99 A CB -0.023 18.973 19.000 -0.007 0.000 1.033 99 A HN 0.267 nan 8.150 nan 0.000 0.488 100 P HA 0.028 nan 4.420 nan 0.000 0.272 100 P C 0.923 177.714 177.300 -0.848 0.000 1.230 100 P CA -0.195 62.251 63.100 -1.091 0.000 0.788 100 P CB 1.061 32.528 31.700 -0.388 0.000 0.949 101 V N 1.003 120.194 119.914 -1.204 0.000 2.515 101 V HA -0.131 4.074 4.120 0.141 0.000 0.250 101 V C 0.949 176.921 176.094 -0.205 0.000 1.058 101 V CA 1.886 63.867 62.300 -0.531 0.000 1.064 101 V CB -0.516 31.062 31.823 -0.409 0.000 0.675 101 V HN 0.530 nan 8.190 nan 0.000 0.461 102 Q N 0.299 119.970 119.800 -0.216 0.000 2.356 102 Q HA 0.394 4.819 4.340 0.141 0.000 0.270 102 Q C -0.445 175.447 176.000 -0.180 0.000 1.058 102 Q CA -0.723 54.973 55.803 -0.178 0.000 0.802 102 Q CB 2.202 30.889 28.738 -0.085 0.000 1.303 102 Q HN 0.388 nan 8.270 nan 0.000 0.444 103 R N 0.414 120.781 120.500 -0.221 0.000 2.585 103 R HA 0.108 4.533 4.340 0.141 0.000 0.275 103 R C 0.661 176.895 176.300 -0.110 0.000 1.018 103 R CA 1.825 57.822 56.100 -0.171 0.000 1.072 103 R CB -0.123 30.070 30.300 -0.179 0.000 0.953 103 R HN 0.951 nan 8.270 nan 0.000 0.419 104 G N 2.126 110.872 108.800 -0.091 0.000 2.195 104 G HA2 -0.285 3.760 3.960 0.141 0.000 0.246 104 G HA3 -0.285 3.760 3.960 0.141 0.000 0.246 104 G C -0.062 174.823 174.900 -0.025 0.000 0.984 104 G CA 0.192 45.243 45.100 -0.082 0.000 0.633 104 G HN 0.645 nan 8.290 nan 0.000 0.525 105 Q N 0.032 119.833 119.800 0.002 0.000 2.421 105 Q HA 0.486 4.910 4.340 0.141 0.000 0.255 105 Q C 0.332 176.392 176.000 0.100 0.000 1.013 105 Q CA -0.145 55.704 55.803 0.076 0.000 0.895 105 Q CB 1.702 30.503 28.738 0.106 0.000 1.271 105 Q HN 0.186 nan 8.270 nan 0.000 0.460 106 V N 3.150 123.155 119.914 0.150 0.000 2.498 106 V HA 0.193 4.398 4.120 0.141 0.000 0.279 106 V C 0.158 176.298 176.094 0.077 0.000 1.048 106 V CA -0.234 62.136 62.300 0.116 0.000 0.967 106 V CB 0.881 32.790 31.823 0.145 0.000 0.988 106 V HN 0.568 nan 8.190 nan 0.000 0.473 107 I N 5.554 126.125 120.570 0.001 0.000 2.371 107 I HA 0.197 4.452 4.170 0.141 0.000 0.290 107 I C -0.226 175.853 176.117 -0.063 0.000 1.028 107 I CA -0.340 60.983 61.300 0.039 0.000 1.345 107 I CB 1.210 39.191 38.000 -0.031 0.000 1.407 107 I HN 0.411 nan 8.210 nan 0.000 0.501 108 L N 7.501 128.700 121.223 -0.039 0.000 2.270 108 L HA 0.352 4.776 4.340 0.141 0.000 0.286 108 L C -0.445 176.392 176.870 -0.055 0.000 1.059 108 L CA 0.044 54.828 54.840 -0.093 0.000 0.839 108 L CB 0.437 42.439 42.059 -0.094 0.000 1.221 108 L HN 0.422 nan 8.230 nan 0.000 0.431 109 D N 4.633 125.018 120.400 -0.025 0.000 2.359 109 D HA 0.191 4.916 4.640 0.141 0.000 0.230 109 D C 0.412 176.717 176.300 0.009 0.000 1.118 109 D CA -0.095 53.934 54.000 0.048 0.000 0.844 109 D CB 0.904 41.812 40.800 0.179 0.000 1.059 109 D HN 0.646 nan 8.370 nan 0.000 0.493 110 L N 4.261 125.475 121.223 -0.015 0.000 2.685 110 L HA 0.100 4.525 4.340 0.141 0.000 0.233 110 L C 2.185 179.043 176.870 -0.019 0.000 1.173 110 L CA -0.170 54.653 54.840 -0.029 0.000 0.961 110 L CB -0.128 41.898 42.059 -0.055 0.000 1.217 110 L HN 0.411 nan 8.230 nan 0.000 0.478 111 K N 0.407 120.808 120.400 0.001 0.000 2.211 111 K HA -0.171 4.234 4.320 0.141 0.000 0.204 111 K C 1.471 178.071 176.600 0.000 0.000 1.047 111 K CA 1.229 57.514 56.287 -0.002 0.000 0.935 111 K CB -0.091 32.416 32.500 0.012 0.000 0.728 111 K HN 0.270 nan 8.250 nan 0.000 0.452 112 K N 0.304 120.708 120.400 0.006 0.000 2.432 112 K HA 0.107 4.512 4.320 0.141 0.000 0.196 112 K C 0.493 177.092 176.600 -0.001 0.000 1.038 112 K CA 0.384 56.675 56.287 0.006 0.000 0.986 112 K CB 0.060 32.567 32.500 0.011 0.000 0.782 112 K HN 0.209 nan 8.250 nan 0.000 0.485 113 M N 3.043 122.637 119.600 -0.009 0.000 2.923 113 M HA 0.044 4.609 4.480 0.141 0.000 0.311 113 M C -0.064 176.226 176.300 -0.017 0.000 1.376 113 M CA -0.202 55.091 55.300 -0.012 0.000 1.468 113 M CB 0.157 32.746 32.600 -0.018 0.000 1.151 113 M HN 0.038 nan 8.290 nan 0.000 0.517 114 N N 0.819 119.512 118.700 -0.011 0.000 2.467 114 N HA 0.118 4.943 4.740 0.141 0.000 0.278 114 N C -0.887 174.614 175.510 -0.014 0.000 1.306 114 N CA -0.444 52.598 53.050 -0.013 0.000 0.905 114 N CB 0.432 38.916 38.487 -0.005 0.000 1.236 114 N HN 0.112 nan 8.380 nan 0.000 0.509 115 K N 0.878 121.269 120.400 -0.016 0.000 2.172 115 K HA 0.356 4.760 4.320 0.141 0.000 0.276 115 K C 0.181 176.758 176.600 -0.038 0.000 1.013 115 K CA -0.549 55.723 56.287 -0.026 0.000 0.913 115 K CB 1.842 34.331 32.500 -0.019 0.000 1.055 115 K HN 0.208 nan 8.250 nan 0.000 0.461 116 I N 4.749 125.278 120.570 -0.069 0.000 2.347 116 I HA 0.039 4.293 4.170 0.141 0.000 0.294 116 I C 1.543 177.599 176.117 -0.101 0.000 1.090 116 I CA -0.066 61.175 61.300 -0.098 0.000 1.314 116 I CB 0.292 38.180 38.000 -0.187 0.000 1.423 116 I HN 0.503 nan 8.210 nan 0.000 0.503 117 I N 5.118 125.653 120.570 -0.058 0.000 2.286 117 I HA -0.055 4.200 4.170 0.141 0.000 0.245 117 I C 1.047 177.144 176.117 -0.033 0.000 1.104 117 I CA 1.116 62.399 61.300 -0.028 0.000 1.397 117 I CB -0.059 37.950 38.000 0.016 0.000 1.072 117 I HN 0.522 nan 8.210 nan 0.000 0.417 118 K N 0.744 121.119 120.400 -0.042 0.000 2.572 118 K HA 0.509 4.913 4.320 0.141 0.000 0.263 118 K C -1.789 174.756 176.600 -0.091 0.000 0.932 118 K CA -0.538 55.722 56.287 -0.044 0.000 0.838 118 K CB 2.167 34.700 32.500 0.054 0.000 1.366 118 K HN -0.082 nan 8.250 nan 0.000 0.425 119 I N 2.770 123.255 120.570 -0.141 0.000 2.439 119 I HA 0.183 4.438 4.170 0.141 0.000 0.285 119 I C -1.001 174.972 176.117 -0.239 0.000 1.021 119 I CA -0.699 60.498 61.300 -0.172 0.000 1.091 119 I CB 1.769 39.714 38.000 -0.092 0.000 1.242 119 I HN 0.503 nan 8.210 nan 0.000 0.439 120 D N 9.241 129.352 120.400 -0.480 0.000 2.412 120 D HA 0.252 4.977 4.640 0.141 0.000 0.224 120 D C -1.772 174.316 176.300 -0.353 0.000 1.093 120 D CA -1.966 51.708 54.000 -0.542 0.000 0.850 120 D CB 2.075 42.172 40.800 -1.173 0.000 1.046 120 D HN 0.239 nan 8.370 nan 0.000 0.507 121 P HA 0.014 nan 4.420 nan 0.000 0.236 121 P C 0.703 177.937 177.300 -0.110 0.000 1.177 121 P CA 0.399 63.423 63.100 -0.126 0.000 0.773 121 P CB 1.018 32.671 31.700 -0.078 0.000 0.878 122 E N -0.445 119.680 120.200 -0.124 0.000 2.099 122 E HA 0.111 4.546 4.350 0.141 0.000 0.191 122 E C 1.809 178.359 176.600 -0.083 0.000 0.962 122 E CA 0.967 57.316 56.400 -0.085 0.000 0.826 122 E CB -0.300 29.361 29.700 -0.066 0.000 0.788 122 E HN 0.185 nan 8.360 nan 0.000 0.461 123 M N -0.163 119.369 119.600 -0.113 0.000 2.595 123 M HA 0.056 4.620 4.480 0.141 0.000 0.248 123 M C 0.409 176.693 176.300 -0.027 0.000 1.119 123 M CA -0.006 55.273 55.300 -0.037 0.000 1.079 123 M CB -0.932 31.727 32.600 0.099 0.000 1.472 123 M HN 0.047 nan 8.290 nan 0.000 0.501 124 C N 2.696 121.925 119.300 -0.118 0.000 3.442 124 C HA -0.201 4.344 4.460 0.141 0.000 0.288 124 C C -0.306 174.733 174.990 0.082 0.000 1.238 124 C CA 0.323 59.304 59.018 -0.062 0.000 2.320 124 C CB -3.323 24.395 27.740 -0.036 0.000 1.459 124 C HN 0.654 nan 8.230 nan 0.000 0.544 125 Y N -2.141 118.151 120.300 -0.014 0.000 2.638 125 Y HA 0.870 5.507 4.550 0.145 0.000 0.335 125 Y C -0.515 175.263 175.900 -0.203 0.000 1.155 125 Y CA -1.190 56.892 58.100 -0.030 0.000 1.046 125 Y CB 0.794 39.312 38.460 0.097 0.000 1.303 125 Y HN 0.754 nan 8.280 nan 0.000 0.460 126 A N 1.741 124.481 122.820 -0.134 0.000 2.454 126 A HA 0.803 5.208 4.320 0.141 0.000 0.302 126 A C -2.367 175.037 177.584 -0.300 0.000 1.079 126 A CA -0.746 51.100 52.037 -0.318 0.000 0.731 126 A CB 1.827 20.406 19.000 -0.701 0.000 1.299 126 A HN 1.095 nan 8.150 nan 0.000 0.413 127 L N 2.489 123.631 121.223 -0.136 0.000 2.372 127 L HA 0.773 5.197 4.340 0.141 0.000 0.274 127 L C -0.641 176.182 176.870 -0.079 0.000 0.988 127 L CA -0.420 54.339 54.840 -0.135 0.000 0.833 127 L CB 1.646 43.667 42.059 -0.064 0.000 1.236 127 L HN 1.151 nan 8.230 nan 0.000 0.410 128 V N 1.020 120.907 119.914 -0.045 0.000 3.130 128 V HA 0.705 4.910 4.120 0.141 0.000 0.310 128 V C -0.344 175.742 176.094 -0.013 0.000 1.158 128 V CA -0.811 61.488 62.300 -0.001 0.000 1.029 128 V CB 1.919 33.791 31.823 0.082 0.000 1.057 128 V HN 0.774 nan 8.190 nan 0.000 0.436 129 E N 1.710 121.900 120.200 -0.016 0.000 2.280 129 E HA 0.373 4.808 4.350 0.141 0.000 0.264 129 E C -2.032 174.542 176.600 -0.044 0.000 1.064 129 E CA -1.774 54.611 56.400 -0.026 0.000 0.900 129 E CB 1.613 31.302 29.700 -0.019 0.000 1.123 129 E HN 0.569 nan 8.360 nan 0.000 0.418 130 P HA -0.138 nan 4.420 nan 0.000 0.216 130 P C 1.042 178.287 177.300 -0.091 0.000 1.150 130 P CA 1.205 64.253 63.100 -0.086 0.000 0.837 130 P CB 0.103 31.751 31.700 -0.086 0.000 0.786 131 G N -0.859 107.904 108.800 -0.063 0.000 2.848 131 G HA2 -0.003 4.042 3.960 0.141 0.000 0.208 131 G HA3 -0.003 4.042 3.960 0.141 0.000 0.208 131 G C 0.344 175.212 174.900 -0.054 0.000 1.152 131 G CA -0.064 45.004 45.100 -0.054 0.000 0.789 131 G HN 0.157 nan 8.290 nan 0.000 0.531 132 V N 2.166 122.045 119.914 -0.058 0.000 2.599 132 V HA 0.275 4.479 4.120 0.141 0.000 0.300 132 V C 1.048 177.085 176.094 -0.095 0.000 1.034 132 V CA 0.322 62.596 62.300 -0.044 0.000 1.115 132 V CB 0.603 32.416 31.823 -0.017 0.000 0.934 132 V HN 0.414 nan 8.190 nan 0.000 0.485 133 T N 1.715 116.242 114.554 -0.045 0.000 2.944 133 T HA 0.484 4.919 4.350 0.141 0.000 0.284 133 T C 0.818 175.536 174.700 0.030 0.000 1.010 133 T CA -0.494 61.565 62.100 -0.068 0.000 1.025 133 T CB 0.952 69.848 68.868 0.047 0.000 1.079 133 T HN 0.260 nan 8.240 nan 0.000 0.516 134 F N 0.838 120.895 119.950 0.179 0.000 2.126 134 F HA 0.064 4.672 4.527 0.135 0.000 0.299 134 F C 2.849 178.771 175.800 0.204 0.000 1.096 134 F CA 1.269 59.413 58.000 0.240 0.000 1.255 134 F CB -0.692 38.560 39.000 0.419 0.000 0.997 134 F HN 0.811 nan 8.300 nan 0.000 0.479 135 G N -0.856 108.158 108.800 0.357 0.000 2.422 135 G HA2 -0.296 3.749 3.960 0.141 0.000 0.218 135 G HA3 -0.296 3.749 3.960 0.141 0.000 0.218 135 G C 1.447 176.495 174.900 0.247 0.000 1.146 135 G CA 0.764 46.016 45.100 0.252 0.000 0.769 135 G HN 0.374 nan 8.290 nan 0.000 0.547 136 Q N -0.702 119.218 119.800 0.200 0.000 2.050 136 Q HA -0.106 4.318 4.340 0.141 0.000 0.202 136 Q C 2.587 178.709 176.000 0.203 0.000 0.980 136 Q CA 1.221 57.124 55.803 0.166 0.000 0.840 136 Q CB -0.177 28.627 28.738 0.110 0.000 0.898 136 Q HN 0.333 nan 8.270 nan 0.000 0.424 137 M N -0.530 119.209 119.600 0.230 0.000 2.086 137 M HA -0.190 4.375 4.480 0.141 0.000 0.261 137 M C 2.125 178.594 176.300 0.282 0.000 1.067 137 M CA 1.425 56.877 55.300 0.253 0.000 1.116 137 M CB -1.080 31.705 32.600 0.308 0.000 1.348 137 M HN 0.330 nan 8.290 nan 0.000 0.407 138 Y N 1.800 122.203 120.300 0.170 0.000 2.145 138 Y HA -0.258 4.376 4.550 0.139 0.000 0.286 138 Y C 1.959 177.911 175.900 0.087 0.000 1.145 138 Y CA 1.892 60.058 58.100 0.111 0.000 1.148 138 Y CB -0.355 38.144 38.460 0.065 0.000 0.981 138 Y HN 0.283 nan 8.280 nan 0.000 0.507 139 D N -1.189 119.295 120.400 0.141 0.000 2.117 139 D HA -0.225 4.500 4.640 0.141 0.000 0.197 139 D C 1.936 178.226 176.300 -0.017 0.000 0.987 139 D CA 1.542 55.558 54.000 0.027 0.000 0.829 139 D CB -0.804 40.060 40.800 0.108 0.000 0.961 139 D HN 0.479 nan 8.370 nan 0.000 0.460 140 Y N 1.150 121.437 120.300 -0.022 0.000 2.145 140 Y HA -0.144 4.491 4.550 0.141 0.000 0.286 140 Y C 2.221 178.078 175.900 -0.072 0.000 1.145 140 Y CA 1.279 59.360 58.100 -0.032 0.000 1.148 140 Y CB -0.240 38.219 38.460 -0.002 0.000 0.981 140 Y HN -0.109 nan 8.280 nan 0.000 0.507 141 I N -0.144 120.449 120.570 0.039 0.000 2.179 141 I HA -0.339 3.915 4.170 0.141 0.000 0.242 141 I C 2.321 178.308 176.117 -0.216 0.000 1.088 141 I CA 1.225 62.489 61.300 -0.060 0.000 1.357 141 I CB -0.419 37.569 38.000 -0.020 0.000 1.051 141 I HN 0.300 nan 8.210 nan 0.000 0.409 142 Q N 0.595 120.196 119.800 -0.331 0.000 2.046 142 Q HA -0.195 4.230 4.340 0.141 0.000 0.200 142 Q C 2.073 177.928 176.000 -0.242 0.000 0.975 142 Q CA 1.521 57.120 55.803 -0.339 0.000 0.836 142 Q CB -0.363 28.073 28.738 -0.503 0.000 0.896 142 Q HN 0.579 nan 8.270 nan 0.000 0.428 143 E N 0.551 120.605 120.200 -0.244 0.000 2.204 143 E HA -0.078 4.357 4.350 0.141 0.000 0.194 143 E C 1.192 177.646 176.600 -0.244 0.000 0.989 143 E CA 0.516 56.789 56.400 -0.211 0.000 0.824 143 E CB 0.069 29.655 29.700 -0.191 0.000 0.756 143 E HN 0.310 nan 8.360 nan 0.000 0.477 144 N N 0.758 119.256 118.700 -0.337 0.000 2.270 144 N HA 0.030 4.855 4.740 0.141 0.000 0.198 144 N C -0.651 174.743 175.510 -0.193 0.000 1.117 144 N CA 0.099 52.962 53.050 -0.312 0.000 0.845 144 N CB 0.352 38.527 38.487 -0.520 0.000 0.980 144 N HN 0.123 nan 8.380 nan 0.000 0.486 145 N N 0.610 119.210 118.700 -0.167 0.000 2.727 145 N HA -0.169 4.656 4.740 0.141 0.000 0.249 145 N C -0.977 174.476 175.510 -0.094 0.000 1.048 145 N CA 0.257 53.236 53.050 -0.117 0.000 0.714 145 N CB -1.186 37.247 38.487 -0.090 0.000 0.959 145 N HN 0.298 nan 8.380 nan 0.000 0.544 146 L N 0.767 121.931 121.223 -0.097 0.000 2.349 146 L HA 0.281 4.706 4.340 0.141 0.000 0.275 146 L C -1.152 175.685 176.870 -0.055 0.000 1.115 146 L CA -1.532 53.272 54.840 -0.062 0.000 0.820 146 L CB 0.421 42.462 42.059 -0.030 0.000 1.135 146 L HN -0.015 nan 8.230 nan 0.000 0.445 147 P HA 0.076 nan 4.420 nan 0.000 0.228 147 P C -0.694 176.579 177.300 -0.046 0.000 1.748 147 P CA 0.135 63.210 63.100 -0.042 0.000 0.909 147 P CB -0.148 31.530 31.700 -0.037 0.000 1.882 148 V N -1.847 118.040 119.914 -0.045 0.000 3.130 148 V HA 0.801 5.006 4.120 0.141 0.000 0.310 148 V C -0.380 175.696 176.094 -0.030 0.000 1.158 148 V CA -1.389 60.881 62.300 -0.050 0.000 1.029 148 V CB 2.367 34.163 31.823 -0.045 0.000 1.057 148 V HN 0.139 nan 8.190 nan 0.000 0.436 149 M N 1.884 121.458 119.600 -0.043 0.000 2.619 149 M HA 0.779 5.344 4.480 0.141 0.000 0.297 149 M C -1.572 174.752 176.300 0.040 0.000 1.229 149 M CA -0.739 54.564 55.300 0.005 0.000 0.860 149 M CB 2.309 34.889 32.600 -0.033 0.000 1.741 149 M HN 0.588 nan 8.290 nan 0.000 0.462 150 L N 0.850 122.153 121.223 0.133 0.000 2.400 150 L HA 0.609 5.034 4.340 0.141 0.000 0.264 150 L C 0.178 177.137 176.870 0.148 0.000 1.061 150 L CA -0.731 54.236 54.840 0.211 0.000 0.799 150 L CB 1.789 44.035 42.059 0.312 0.000 1.240 150 L HN 0.889 nan 8.230 nan 0.000 0.461 151 S N 0.832 116.652 115.700 0.200 0.000 2.456 151 S HA 0.485 5.039 4.470 0.141 0.000 0.316 151 S C -1.005 173.666 174.600 0.119 0.000 1.089 151 S CA -0.529 57.735 58.200 0.108 0.000 1.101 151 S CB 0.346 63.554 63.200 0.014 0.000 0.995 151 S HN 0.367 nan 8.310 nan 0.000 0.468 152 F N 4.233 124.067 119.950 -0.194 0.000 2.436 152 F HA 0.635 5.247 4.527 0.142 0.000 0.340 152 F C -0.058 175.538 175.800 -0.341 0.000 1.113 152 F CA -0.396 57.276 58.000 -0.547 0.000 1.022 152 F CB 1.566 40.315 39.000 -0.418 0.000 1.128 152 F HN 0.456 nan 8.300 nan 0.000 0.466 153 S N 4.698 119.600 115.700 -1.330 0.000 2.480 153 S HA 0.699 5.254 4.470 0.141 0.000 0.286 153 S C -0.017 173.856 174.600 -1.212 0.000 1.180 153 S CA -0.650 57.096 58.200 -0.757 0.000 1.075 153 S CB 1.289 64.334 63.200 -0.259 0.000 0.996 153 S HN 0.898 nan 8.310 nan 0.000 0.487 154 A N 4.174 126.680 122.820 -0.524 0.000 2.366 154 A HA 0.515 4.920 4.320 0.141 0.000 0.250 154 A C -1.553 175.964 177.584 -0.111 0.000 1.099 154 A CA -0.843 51.042 52.037 -0.253 0.000 0.794 154 A CB -0.185 18.857 19.000 0.070 0.000 1.056 154 A HN 0.656 nan 8.150 nan 0.000 0.499 155 P HA 0.182 nan 4.420 nan 0.000 0.291 155 P C -0.188 177.353 177.300 0.402 0.000 1.388 155 P CA 0.170 63.321 63.100 0.084 0.000 1.061 155 P CB 0.673 32.178 31.700 -0.324 0.000 1.534 156 S N -0.055 115.914 115.700 0.449 0.000 2.449 156 S HA 0.608 5.162 4.470 0.141 0.000 0.310 156 S C 1.131 176.128 174.600 0.662 0.000 1.096 156 S CA -0.283 58.285 58.200 0.613 0.000 1.095 156 S CB 1.110 64.646 63.200 0.561 0.000 1.007 156 S HN 0.052 nan 8.310 nan 0.000 0.474 157 A N 4.309 127.453 122.820 0.540 0.000 2.167 157 A HA 0.141 4.546 4.320 0.141 0.000 0.214 157 A C 1.479 179.299 177.584 0.393 0.000 1.151 157 A CA 0.848 53.159 52.037 0.457 0.000 0.735 157 A CB -0.680 18.450 19.000 0.218 0.000 0.802 157 A HN 1.014 nan 8.150 nan 0.000 0.467 158 I N -4.149 116.616 120.570 0.327 0.000 3.904 158 I HA 0.534 4.789 4.170 0.141 0.000 0.333 158 I C 0.848 177.050 176.117 0.142 0.000 1.361 158 I CA -0.219 61.204 61.300 0.206 0.000 1.116 158 I CB -0.104 37.990 38.000 0.157 0.000 1.028 158 I HN 0.108 nan 8.210 nan 0.000 0.398 159 A N 1.195 124.147 122.820 0.220 0.000 2.249 159 A HA 0.847 5.252 4.320 0.141 0.000 0.281 159 A C 0.396 177.804 177.584 -0.294 0.000 1.127 159 A CA 0.244 52.316 52.037 0.057 0.000 0.833 159 A CB 0.090 19.226 19.000 0.226 0.000 1.140 159 A HN 0.499 nan 8.150 nan 0.000 0.502 160 G N -2.640 105.752 108.800 -0.680 0.000 2.649 160 G HA2 0.558 4.602 3.960 0.141 0.000 0.290 160 G HA3 0.558 4.602 3.960 0.141 0.000 0.290 160 G C -2.476 171.731 174.900 -1.155 0.000 1.426 160 G CA -0.295 44.100 45.100 -1.176 0.000 0.794 160 G HN 0.353 nan 8.290 nan 0.000 0.483 161 P HA -0.041 nan 4.420 nan 0.000 0.219 161 P C 1.862 178.872 177.300 -0.483 0.000 1.150 161 P CA 0.731 63.430 63.100 -0.669 0.000 0.814 161 P CB 0.332 31.574 31.700 -0.764 0.000 0.787 162 V N 0.822 120.530 119.914 -0.343 0.000 2.270 162 V HA -0.116 4.089 4.120 0.141 0.000 0.245 162 V C 2.927 178.877 176.094 -0.239 0.000 1.043 162 V CA 2.509 64.667 62.300 -0.237 0.000 1.014 162 V CB -1.863 29.861 31.823 -0.165 0.000 0.645 162 V HN 0.153 nan 8.190 nan 0.000 0.447 163 G N -0.073 108.578 108.800 -0.248 0.000 2.418 163 G HA2 -0.325 3.720 3.960 0.141 0.000 0.217 163 G HA3 -0.325 3.720 3.960 0.141 0.000 0.217 163 G C 1.530 176.297 174.900 -0.222 0.000 1.158 163 G CA 0.969 45.939 45.100 -0.217 0.000 0.771 163 G HN 0.494 nan 8.290 nan 0.000 0.545 164 N N 0.324 118.868 118.700 -0.259 0.000 2.120 164 N HA -0.117 4.707 4.740 0.141 0.000 0.188 164 N C 2.087 177.449 175.510 -0.245 0.000 1.024 164 N CA 1.817 54.722 53.050 -0.242 0.000 0.852 164 N CB -0.228 38.097 38.487 -0.270 0.000 1.003 164 N HN 0.226 nan 8.380 nan 0.000 0.424 165 T N 1.241 115.630 114.554 -0.276 0.000 2.904 165 T HA 0.005 4.440 4.350 0.141 0.000 0.267 165 T C 1.850 176.459 174.700 -0.152 0.000 1.059 165 T CA 0.598 62.603 62.100 -0.157 0.000 1.137 165 T CB 0.002 68.795 68.868 -0.124 0.000 0.879 165 T HN 0.202 nan 8.240 nan 0.000 0.467 166 M N 1.257 120.747 119.600 -0.184 0.000 2.460 166 M HA 0.027 4.592 4.480 0.141 0.000 0.263 166 M C 1.186 177.350 176.300 -0.228 0.000 1.071 166 M CA 0.984 56.165 55.300 -0.200 0.000 1.096 166 M CB -0.749 31.735 32.600 -0.192 0.000 1.408 166 M HN 0.066 nan 8.290 nan 0.000 0.463 167 D N -0.032 120.236 120.400 -0.220 0.000 2.395 167 D HA 0.150 4.874 4.640 0.141 0.000 0.213 167 D C -0.058 176.115 176.300 -0.212 0.000 1.110 167 D CA 0.028 53.876 54.000 -0.253 0.000 0.835 167 D CB 0.317 40.944 40.800 -0.290 0.000 0.965 167 D HN 0.180 nan 8.370 nan 0.000 0.505 168 R N -0.452 119.968 120.500 -0.132 0.000 3.333 168 R HA -0.136 4.289 4.340 0.141 0.000 0.256 168 R C 0.759 177.161 176.300 0.170 0.000 1.010 168 R CA 0.463 56.575 56.100 0.021 0.000 0.680 168 R CB -2.101 28.206 30.300 0.011 0.000 1.102 168 R HN 0.214 nan 8.270 nan 0.000 0.440 169 G N 0.036 108.887 108.800 0.086 0.000 2.611 169 G HA2 0.501 4.546 3.960 0.141 0.000 0.273 169 G HA3 0.501 4.546 3.960 0.141 0.000 0.273 169 G C 0.280 175.291 174.900 0.185 0.000 1.305 169 G CA 0.073 45.248 45.100 0.125 0.000 1.010 169 G HN 0.352 nan 8.290 nan 0.000 0.509 170 V N -3.019 116.903 119.914 0.012 0.000 3.007 170 V HA 0.975 5.180 4.120 0.141 0.000 0.311 170 V C 0.270 176.051 176.094 -0.523 0.000 1.120 170 V CA -0.092 62.013 62.300 -0.325 0.000 0.980 170 V CB 1.389 32.830 31.823 -0.636 0.000 1.033 170 V HN 1.307 nan 8.190 nan 0.000 0.429 171 G N 0.573 108.884 108.800 -0.814 0.000 3.175 171 G HA2 0.630 4.674 3.960 0.141 0.000 0.255 171 G HA3 0.630 4.674 3.960 0.141 0.000 0.255 171 G C -1.258 172.957 174.900 -1.141 0.000 1.352 171 G CA -0.522 44.055 45.100 -0.871 0.000 1.037 171 G HN 0.787 nan 8.290 nan 0.000 0.556 172 Y N -0.201 120.031 120.300 -0.113 0.000 2.707 172 Y HA 0.296 4.936 4.550 0.150 0.000 0.249 172 Y C 1.499 177.410 175.900 0.019 0.000 1.166 172 Y CA -0.159 57.907 58.100 -0.057 0.000 1.184 172 Y CB 0.452 38.880 38.460 -0.054 0.000 1.240 172 Y HN 0.616 nan 8.280 nan 0.000 0.547 173 T N -3.831 110.759 114.554 0.060 0.000 2.876 173 T HA 0.336 4.771 4.350 0.141 0.000 0.277 173 T C -2.072 172.636 174.700 0.013 0.000 0.997 173 T CA -2.252 59.895 62.100 0.078 0.000 0.966 173 T CB 1.530 70.410 68.868 0.021 0.000 1.312 173 T HN -0.320 nan 8.240 nan 0.000 0.598 174 P HA 0.118 nan 4.420 nan 0.000 0.230 174 P C 0.039 177.390 177.300 0.085 0.000 1.158 174 P CA 0.797 63.899 63.100 0.004 0.000 0.769 174 P CB -0.228 31.439 31.700 -0.054 0.000 0.807 175 Y N -1.814 118.419 120.300 -0.111 0.000 2.625 175 Y HA 0.283 4.930 4.550 0.161 0.000 0.285 175 Y C 2.185 177.968 175.900 -0.194 0.000 1.168 175 Y CA -0.546 57.508 58.100 -0.077 0.000 1.250 175 Y CB -0.164 38.299 38.460 0.005 0.000 1.130 175 Y HN -0.040 nan 8.280 nan 0.000 0.526 176 G N 0.023 108.741 108.800 -0.136 0.000 2.443 176 G HA2 -0.241 3.803 3.960 0.141 0.000 0.219 176 G HA3 -0.241 3.803 3.960 0.141 0.000 0.219 176 G C 0.603 175.237 174.900 -0.443 0.000 1.131 176 G CA 0.307 45.189 45.100 -0.364 0.000 0.775 176 G HN 0.205 nan 8.290 nan 0.000 0.547 177 E N 0.744 120.791 120.200 -0.256 0.000 1.861 177 E HA 0.158 4.593 4.350 0.141 0.000 0.263 177 E C 1.307 177.842 176.600 -0.108 0.000 1.137 177 E CA -0.448 55.853 56.400 -0.164 0.000 0.944 177 E CB -0.448 29.210 29.700 -0.070 0.000 1.092 177 E HN 0.330 nan 8.360 nan 0.000 0.420 178 H N 3.319 122.361 119.070 -0.048 0.000 2.267 178 H HA -0.265 4.371 4.556 0.133 0.000 0.291 178 H C 1.420 176.750 175.328 0.004 0.000 1.094 178 H CA 2.053 58.083 56.048 -0.029 0.000 1.227 178 H CB -0.372 29.364 29.762 -0.044 0.000 1.351 178 H HN 0.646 nan 8.280 nan 0.000 0.483 179 F N 0.678 120.657 119.950 0.047 0.000 2.269 179 F HA -0.173 4.549 4.527 0.325 0.000 0.301 179 F C 2.823 178.590 175.800 -0.056 0.000 1.082 179 F CA 0.782 58.772 58.000 -0.016 0.000 1.360 179 F CB -0.094 38.907 39.000 0.001 0.000 1.041 179 F HN 0.036 nan 8.300 nan 0.000 0.512 180 M N -0.363 119.120 119.600 -0.194 0.000 2.213 180 M HA -0.188 4.376 4.480 0.141 0.000 0.263 180 M C 1.206 177.294 176.300 -0.353 0.000 1.062 180 M CA 1.408 56.543 55.300 -0.276 0.000 1.105 180 M CB 0.033 32.560 32.600 -0.123 0.000 1.385 180 M HN 0.112 nan 8.290 nan 0.000 0.417 181 M N 0.034 119.480 119.600 -0.256 0.000 2.495 181 M HA 0.129 4.694 4.480 0.141 0.000 0.237 181 M C 0.673 176.692 176.300 -0.468 0.000 1.131 181 M CA 0.275 55.428 55.300 -0.245 0.000 1.032 181 M CB -1.012 31.645 32.600 0.096 0.000 1.513 181 M HN 0.274 nan 8.290 nan 0.000 0.488 182 Q N 0.849 120.369 119.800 -0.467 0.000 2.373 182 Q HA 0.098 4.522 4.340 0.141 0.000 0.255 182 Q C -1.146 174.404 176.000 -0.750 0.000 0.980 182 Q CA 0.482 56.038 55.803 -0.412 0.000 0.882 182 Q CB 1.501 30.114 28.738 -0.209 0.000 1.249 182 Q HN 0.363 nan 8.270 nan 0.000 0.438 183 C N 2.992 121.903 119.300 -0.649 0.000 2.789 183 C HA 0.649 5.194 4.460 0.141 0.000 0.367 183 C C -0.398 174.246 174.990 -0.577 0.000 1.062 183 C CA 0.780 59.372 59.018 -0.711 0.000 1.297 183 C CB -0.160 27.013 27.740 -0.945 0.000 1.794 183 C HN 1.075 nan 8.230 nan 0.000 0.474 184 G N 6.054 114.556 108.800 -0.497 0.000 3.019 184 G HA2 0.134 4.179 3.960 0.141 0.000 0.686 184 G HA3 0.134 4.179 3.960 0.141 0.000 0.686 184 G C -1.150 173.353 174.900 -0.662 0.000 1.056 184 G CA 0.070 44.707 45.100 -0.772 0.000 0.774 184 G HN 1.483 nan 8.290 nan 0.000 0.583 185 M N 1.369 120.804 119.600 -0.275 0.000 2.413 185 M HA 0.656 5.220 4.480 0.141 0.000 0.287 185 M C -1.041 175.340 176.300 0.134 0.000 1.186 185 M CA -0.792 54.429 55.300 -0.131 0.000 0.927 185 M CB 2.052 34.629 32.600 -0.038 0.000 1.715 185 M HN 0.753 nan 8.290 nan 0.000 0.478 186 E N 3.512 123.774 120.200 0.104 0.000 2.187 186 E HA 0.690 5.124 4.350 0.141 0.000 0.268 186 E C -1.751 174.810 176.600 -0.065 0.000 0.896 186 E CA -0.803 55.666 56.400 0.114 0.000 0.766 186 E CB 1.962 31.807 29.700 0.242 0.000 1.142 186 E HN 0.575 nan 8.360 nan 0.000 0.408 187 V N 0.934 120.768 119.914 -0.135 0.000 2.876 187 V HA 0.604 4.808 4.120 0.141 0.000 0.312 187 V C -0.695 175.349 176.094 -0.085 0.000 1.085 187 V CA -0.952 61.227 62.300 -0.201 0.000 0.945 187 V CB 1.684 33.182 31.823 -0.542 0.000 1.017 187 V HN 0.414 nan 8.190 nan 0.000 0.428 188 V N 4.952 124.829 119.914 -0.062 0.000 2.407 188 V HA 0.431 4.635 4.120 0.141 0.000 0.278 188 V C 0.336 176.434 176.094 0.006 0.000 1.037 188 V CA -0.300 61.994 62.300 -0.010 0.000 0.900 188 V CB 1.098 32.918 31.823 -0.005 0.000 0.983 188 V HN 0.792 nan 8.190 nan 0.000 0.459 189 L N 3.559 124.806 121.223 0.041 0.000 2.468 189 L HA 0.416 4.840 4.340 0.141 0.000 0.254 189 L C 1.857 178.764 176.870 0.061 0.000 1.171 189 L CA -0.151 54.733 54.840 0.072 0.000 0.809 189 L CB 0.544 42.650 42.059 0.078 0.000 1.155 189 L HN 0.711 nan 8.230 nan 0.000 0.473 190 A N 1.256 124.120 122.820 0.073 0.000 1.978 190 A HA -0.196 4.208 4.320 0.141 0.000 0.220 190 A C 1.608 179.220 177.584 0.047 0.000 1.170 190 A CA 1.947 54.021 52.037 0.062 0.000 0.636 190 A CB -0.839 18.202 19.000 0.069 0.000 0.810 190 A HN 0.934 nan 8.150 nan 0.000 0.448 191 N N -1.263 117.461 118.700 0.039 0.000 2.461 191 N HA 0.251 5.076 4.740 0.141 0.000 0.188 191 N C 1.016 176.542 175.510 0.027 0.000 1.134 191 N CA 1.243 54.310 53.050 0.028 0.000 0.878 191 N CB -0.293 38.206 38.487 0.020 0.000 0.972 191 N HN 0.772 nan 8.380 nan 0.000 0.456 192 G N -0.735 108.085 108.800 0.033 0.000 2.217 192 G HA2 -0.264 3.781 3.960 0.141 0.000 0.246 192 G HA3 -0.264 3.781 3.960 0.141 0.000 0.246 192 G C -0.557 174.362 174.900 0.030 0.000 0.990 192 G CA 0.124 45.242 45.100 0.030 0.000 0.627 192 G HN 0.456 nan 8.290 nan 0.000 0.522 193 D N 0.365 120.787 120.400 0.035 0.000 2.414 193 D HA 0.416 5.141 4.640 0.141 0.000 0.242 193 D C 0.581 176.915 176.300 0.057 0.000 1.129 193 D CA 0.168 54.195 54.000 0.044 0.000 0.885 193 D CB 1.613 42.443 40.800 0.049 0.000 1.198 193 D HN 0.180 nan 8.370 nan 0.000 0.437 194 V N 3.691 123.637 119.914 0.054 0.000 2.318 194 V HA 0.096 4.301 4.120 0.141 0.000 0.271 194 V C -0.511 175.638 176.094 0.093 0.000 1.030 194 V CA -0.724 61.605 62.300 0.049 0.000 0.844 194 V CB 0.096 31.927 31.823 0.013 0.000 1.015 194 V HN 0.366 nan 8.190 nan 0.000 0.460 195 Y N 6.253 126.532 120.300 -0.035 0.000 2.341 195 Y HA 0.637 5.268 4.550 0.136 0.000 0.337 195 Y C 0.205 176.101 175.900 -0.007 0.000 1.014 195 Y CA -1.120 56.970 58.100 -0.017 0.000 1.111 195 Y CB 1.055 39.522 38.460 0.011 0.000 1.194 195 Y HN 0.539 nan 8.280 nan 0.000 0.462 196 R N 4.154 124.293 120.500 -0.601 0.000 2.387 196 R HA 0.348 4.773 4.340 0.141 0.000 0.314 196 R C -0.064 175.801 176.300 -0.725 0.000 0.958 196 R CA -0.679 55.122 56.100 -0.498 0.000 0.846 196 R CB 1.429 31.404 30.300 -0.541 0.000 1.147 196 R HN 0.872 nan 8.270 nan 0.000 0.447 197 T N -0.414 113.930 114.554 -0.349 0.000 2.754 197 T HA 0.458 4.892 4.350 0.141 0.000 0.286 197 T C 1.158 175.948 174.700 0.150 0.000 0.997 197 T CA 0.163 62.194 62.100 -0.115 0.000 0.982 197 T CB 1.143 70.077 68.868 0.111 0.000 1.027 197 T HN 0.764 nan 8.240 nan 0.000 0.529 198 G N 1.200 110.103 108.800 0.172 0.000 2.622 198 G HA2 -0.283 3.762 3.960 0.141 0.000 0.307 198 G HA3 -0.283 3.762 3.960 0.141 0.000 0.307 198 G C 0.811 175.829 174.900 0.198 0.000 1.226 198 G CA 0.521 45.737 45.100 0.193 0.000 0.997 198 G HN 0.775 nan 8.290 nan 0.000 0.551 199 M N 2.328 122.074 119.600 0.244 0.000 2.561 199 M HA 0.174 4.739 4.480 0.141 0.000 0.238 199 M C 2.583 178.835 176.300 -0.080 0.000 1.131 199 M CA 1.220 56.609 55.300 0.149 0.000 1.046 199 M CB -1.125 31.598 32.600 0.204 0.000 1.532 199 M HN 0.691 nan 8.290 nan 0.000 0.497 200 G N 0.500 109.096 108.800 -0.340 0.000 2.443 200 G HA2 -0.097 3.948 3.960 0.141 0.000 0.219 200 G HA3 -0.097 3.948 3.960 0.141 0.000 0.219 200 G C 1.492 176.029 174.900 -0.605 0.000 1.131 200 G CA 0.849 45.307 45.100 -1.069 0.000 0.775 200 G HN 0.555 nan 8.290 nan 0.000 0.547 201 G N -0.231 108.383 108.800 -0.310 0.000 2.650 201 G HA2 0.182 4.226 3.960 0.141 0.000 0.214 201 G HA3 0.182 4.226 3.960 0.141 0.000 0.214 201 G C 0.447 175.276 174.900 -0.118 0.000 1.136 201 G CA 0.073 45.068 45.100 -0.177 0.000 0.789 201 G HN 0.270 nan 8.290 nan 0.000 0.536 202 V N 2.556 122.403 119.914 -0.112 0.000 2.439 202 V HA 0.174 4.379 4.120 0.141 0.000 0.271 202 V C -1.939 174.100 176.094 -0.092 0.000 1.040 202 V CA -1.598 60.660 62.300 -0.070 0.000 1.002 202 V CB 1.202 33.002 31.823 -0.037 0.000 1.000 202 V HN 0.029 nan 8.190 nan 0.000 0.477 203 P HA 0.155 nan 4.420 nan 0.000 0.263 203 P C 1.002 178.268 177.300 -0.057 0.000 1.195 203 P CA 1.292 64.350 63.100 -0.070 0.000 0.762 203 P CB 0.519 32.190 31.700 -0.049 0.000 0.799 204 G N 2.159 110.923 108.800 -0.060 0.000 2.162 204 G HA2 -0.262 3.783 3.960 0.141 0.000 0.260 204 G HA3 -0.262 3.783 3.960 0.141 0.000 0.260 204 G C 0.384 175.267 174.900 -0.028 0.000 0.976 204 G CA 0.320 45.398 45.100 -0.037 0.000 0.655 204 G HN 0.782 nan 8.290 nan 0.000 0.533 205 S N 0.071 115.745 115.700 -0.044 0.000 2.579 205 S HA 0.456 5.010 4.470 0.141 0.000 0.275 205 S C 0.938 175.548 174.600 0.017 0.000 1.345 205 S CA 0.506 58.697 58.200 -0.015 0.000 1.031 205 S CB 1.318 64.502 63.200 -0.026 0.000 0.892 205 S HN 1.012 nan 8.310 nan 0.000 0.529 206 N N -0.618 118.110 118.700 0.047 0.000 2.238 206 N HA 0.074 4.898 4.740 0.141 0.000 0.235 206 N C 0.350 175.918 175.510 0.097 0.000 1.209 206 N CA 0.025 53.123 53.050 0.080 0.000 0.879 206 N CB -0.029 38.504 38.487 0.076 0.000 1.136 206 N HN 0.729 nan 8.380 nan 0.000 0.517 207 T N -5.808 108.807 114.554 0.102 0.000 3.132 207 T HA 0.091 4.525 4.350 0.141 0.000 0.274 207 T C 0.709 175.514 174.700 0.174 0.000 1.011 207 T CA -0.587 61.584 62.100 0.119 0.000 0.899 207 T CB -0.362 68.580 68.868 0.124 0.000 1.089 207 T HN 0.175 nan 8.240 nan 0.000 0.543 208 W N 2.695 123.952 121.300 -0.072 0.000 2.342 208 W HA 0.024 4.770 4.660 0.144 0.000 0.297 208 W C 1.244 177.657 176.519 -0.177 0.000 1.213 208 W CA 1.147 58.430 57.345 -0.105 0.000 1.251 208 W CB -0.262 29.132 29.460 -0.111 0.000 1.136 208 W HN 0.260 nan 8.180 nan 0.000 0.526 209 Q N -0.752 118.913 119.800 -0.226 0.000 2.246 209 Q HA 0.119 4.544 4.340 0.141 0.000 0.202 209 Q C 1.625 177.537 176.000 -0.147 0.000 0.883 209 Q CA 0.344 55.855 55.803 -0.488 0.000 0.952 209 Q CB 0.082 28.107 28.738 -1.188 0.000 1.078 209 Q HN 0.204 nan 8.270 nan 0.000 0.493 210 I N -1.390 119.197 120.570 0.027 0.000 3.194 210 I HA 0.143 4.397 4.170 0.141 0.000 0.271 210 I C 0.022 176.336 176.117 0.329 0.000 1.150 210 I CA 0.495 61.903 61.300 0.180 0.000 1.440 210 I CB 0.100 38.170 38.000 0.116 0.000 1.276 210 I HN 0.065 nan 8.210 nan 0.000 0.457 211 F N 2.128 122.127 119.950 0.081 0.000 2.477 211 F HA 0.376 5.012 4.527 0.181 0.000 0.335 211 F C 1.154 176.891 175.800 -0.105 0.000 1.130 211 F CA -0.924 57.078 58.000 0.003 0.000 0.948 211 F CB 1.209 40.213 39.000 0.006 0.000 1.154 211 F HN -0.195 nan 8.300 nan 0.000 0.439 212 K N 3.497 123.373 120.400 -0.874 0.000 2.057 212 K HA -0.139 4.266 4.320 0.141 0.000 0.206 212 K C 1.227 177.400 176.600 -0.712 0.000 1.050 212 K CA 2.450 58.173 56.287 -0.939 0.000 0.935 212 K CB -0.040 31.591 32.500 -1.449 0.000 0.715 212 K HN 0.782 nan 8.250 nan 0.000 0.439 213 W N 0.692 121.477 121.300 -0.859 0.000 2.576 213 W HA 0.130 4.644 4.660 -0.243 0.000 0.270 213 W C 1.346 177.785 176.519 -0.133 0.000 1.255 213 W CA -0.041 57.043 57.345 -0.435 0.000 1.314 213 W CB -0.336 28.907 29.460 -0.363 0.000 1.101 213 W HN 0.250 nan 8.180 nan 0.000 0.595 214 G N 1.312 110.215 108.800 0.172 0.000 2.547 214 G HA2 -0.364 3.681 3.960 0.141 0.000 0.271 214 G HA3 -0.364 3.681 3.960 0.141 0.000 0.271 214 G C -1.041 174.165 174.900 0.511 0.000 1.209 214 G CA 0.411 45.755 45.100 0.406 0.000 0.959 214 G HN 0.373 nan 8.290 nan 0.000 0.563 215 Y N 0.775 121.227 120.300 0.253 0.000 2.512 215 Y HA 0.560 5.195 4.550 0.142 0.000 0.348 215 Y C 0.733 176.725 175.900 0.153 0.000 0.990 215 Y CA 1.111 59.331 58.100 0.200 0.000 1.033 215 Y CB 1.493 40.047 38.460 0.158 0.000 1.259 215 Y HN 2.655 nan 8.280 nan 0.000 0.461 216 G N 4.231 112.679 108.800 -0.588 0.000 2.693 216 G HA2 -0.199 3.846 3.960 0.141 0.000 0.226 216 G HA3 -0.199 3.846 3.960 0.141 0.000 0.226 216 G C -2.692 172.132 174.900 -0.127 0.000 1.354 216 G CA -0.728 44.123 45.100 -0.416 0.000 0.873 216 G HN 0.712 nan 8.290 nan 0.000 0.562 217 P HA 0.338 nan 4.420 nan 0.000 0.264 217 P C -0.088 177.248 177.300 0.061 0.000 1.183 217 P CA 0.670 63.755 63.100 -0.026 0.000 0.763 217 P CB 0.854 32.534 31.700 -0.033 0.000 0.807 218 T N 3.179 117.771 114.554 0.064 0.000 2.743 218 T HA 0.355 4.790 4.350 0.141 0.000 0.292 218 T C 0.944 175.744 174.700 0.166 0.000 0.972 218 T CA -0.610 61.585 62.100 0.159 0.000 0.967 218 T CB -0.306 68.678 68.868 0.193 0.000 0.926 218 T HN 0.242 nan 8.240 nan 0.000 0.459 219 L N 3.568 124.945 121.223 0.256 0.000 2.640 219 L HA 0.253 4.677 4.340 0.141 0.000 0.230 219 L C 1.548 178.620 176.870 0.336 0.000 1.123 219 L CA -0.069 54.914 54.840 0.237 0.000 0.900 219 L CB -0.015 42.225 42.059 0.301 0.000 1.146 219 L HN 0.545 nan 8.230 nan 0.000 0.484 220 D N 1.273 121.912 120.400 0.398 0.000 2.133 220 D HA -0.195 4.530 4.640 0.141 0.000 0.195 220 D C 2.228 178.768 176.300 0.400 0.000 0.997 220 D CA 1.673 55.951 54.000 0.462 0.000 0.840 220 D CB -0.196 40.841 40.800 0.396 0.000 0.947 220 D HN 0.318 nan 8.370 nan 0.000 0.452 221 G N 0.316 109.352 108.800 0.393 0.000 2.432 221 G HA2 -0.277 3.768 3.960 0.141 0.000 0.219 221 G HA3 -0.277 3.768 3.960 0.141 0.000 0.219 221 G C 1.438 176.306 174.900 -0.055 0.000 1.135 221 G CA 0.530 45.707 45.100 0.129 0.000 0.767 221 G HN 0.206 nan 8.290 nan 0.000 0.550 222 M N -0.615 118.953 119.600 -0.053 0.000 2.279 222 M HA 0.080 4.644 4.480 0.141 0.000 0.264 222 M C 1.675 177.853 176.300 -0.203 0.000 1.062 222 M CA 1.206 56.405 55.300 -0.169 0.000 1.099 222 M CB -0.060 32.341 32.600 -0.331 0.000 1.394 222 M HN 0.244 nan 8.290 nan 0.000 0.426 223 F N -0.018 119.974 119.950 0.070 0.000 2.569 223 F HA 0.044 4.650 4.527 0.132 0.000 0.295 223 F C 1.587 177.305 175.800 -0.137 0.000 1.115 223 F CA 0.520 58.532 58.000 0.020 0.000 1.450 223 F CB -0.767 38.266 39.000 0.055 0.000 1.107 223 F HN 0.102 nan 8.300 nan 0.000 0.563 224 T N -0.936 113.564 114.554 -0.090 0.000 2.919 224 T HA 0.105 4.539 4.350 0.141 0.000 0.302 224 T C 0.488 175.027 174.700 -0.268 0.000 1.031 224 T CA -0.405 61.535 62.100 -0.267 0.000 1.127 224 T CB 1.115 69.623 68.868 -0.600 0.000 0.952 224 T HN 0.373 nan 8.240 nan 0.000 0.540 225 Q N -0.290 119.355 119.800 -0.258 0.000 2.457 225 Q HA -0.238 4.186 4.340 0.141 0.000 0.283 225 Q C 0.092 175.936 176.000 -0.259 0.000 1.234 225 Q CA 0.766 56.423 55.803 -0.245 0.000 0.877 225 Q CB -1.967 26.621 28.738 -0.249 0.000 1.250 225 Q HN 1.092 nan 8.270 nan 0.000 0.481 226 A N 0.838 123.490 122.820 -0.280 0.000 2.552 226 A HA 0.709 5.114 4.320 0.141 0.000 0.288 226 A C -0.446 176.915 177.584 -0.371 0.000 1.193 226 A CA -0.321 51.455 52.037 -0.435 0.000 0.713 226 A CB 0.953 19.576 19.000 -0.628 0.000 1.305 226 A HN 0.295 nan 8.150 nan 0.000 0.424 227 N N -0.843 117.541 118.700 -0.527 0.000 2.610 227 N HA 0.227 5.051 4.740 0.141 0.000 0.307 227 N C -1.277 174.174 175.510 -0.098 0.000 1.813 227 N CA -0.212 52.690 53.050 -0.248 0.000 0.901 227 N CB -0.126 38.267 38.487 -0.157 0.000 1.354 227 N HN 0.433 nan 8.380 nan 0.000 0.491 228 Y N -0.132 120.214 120.300 0.076 0.000 2.467 228 Y HA 0.600 5.231 4.550 0.135 0.000 0.250 228 Y C 1.288 177.377 175.900 0.315 0.000 1.155 228 Y CA -0.567 57.611 58.100 0.130 0.000 1.249 228 Y CB 0.698 39.148 38.460 -0.016 0.000 1.146 228 Y HN 0.396 nan 8.280 nan 0.000 0.524 229 G N -0.509 108.522 108.800 0.384 0.000 2.466 229 G HA2 0.472 4.517 3.960 0.141 0.000 0.291 229 G HA3 0.472 4.517 3.960 0.141 0.000 0.291 229 G C -1.894 173.020 174.900 0.023 0.000 1.460 229 G CA -0.905 44.301 45.100 0.177 0.000 0.791 229 G HN -0.063 nan 8.290 nan 0.000 0.505 230 I N 0.827 121.364 120.570 -0.054 0.000 2.354 230 I HA 0.301 4.555 4.170 0.141 0.000 0.286 230 I C 0.437 176.483 176.117 -0.118 0.000 1.007 230 I CA -0.603 60.645 61.300 -0.086 0.000 1.167 230 I CB 1.593 39.555 38.000 -0.063 0.000 1.320 230 I HN 0.563 nan 8.210 nan 0.000 0.458 231 C N 5.633 124.854 119.300 -0.132 0.000 2.629 231 C HA 0.236 4.781 4.460 0.141 0.000 0.410 231 C C 1.753 176.686 174.990 -0.096 0.000 1.339 231 C CA 0.245 59.185 59.018 -0.130 0.000 1.810 231 C CB -0.483 27.182 27.740 -0.125 0.000 2.549 231 C HN 0.962 nan 8.230 nan 0.000 0.589 232 T N 1.711 116.223 114.554 -0.070 0.000 2.971 232 T HA 0.319 4.753 4.350 0.141 0.000 0.252 232 T C 0.131 174.818 174.700 -0.022 0.000 1.022 232 T CA 0.076 62.152 62.100 -0.040 0.000 0.980 232 T CB 0.022 68.878 68.868 -0.020 0.000 1.044 232 T HN 0.776 nan 8.240 nan 0.000 0.501 233 K N 0.307 120.693 120.400 -0.024 0.000 2.546 233 K HA 0.659 5.063 4.320 0.141 0.000 0.264 233 K C -1.786 174.735 176.600 -0.132 0.000 0.937 233 K CA -0.629 55.634 56.287 -0.041 0.000 0.833 233 K CB 2.821 35.349 32.500 0.047 0.000 1.378 233 K HN 0.121 nan 8.250 nan 0.000 0.432 234 M N 1.039 120.536 119.600 -0.170 0.000 2.413 234 M HA 0.482 5.047 4.480 0.141 0.000 0.287 234 M C -1.361 174.822 176.300 -0.196 0.000 1.186 234 M CA -0.437 54.738 55.300 -0.210 0.000 0.927 234 M CB 2.214 34.760 32.600 -0.090 0.000 1.715 234 M HN 0.811 nan 8.290 nan 0.000 0.478 235 G N 2.696 111.288 108.800 -0.346 0.000 2.471 235 G HA2 0.862 4.907 3.960 0.141 0.000 0.332 235 G HA3 0.862 4.907 3.960 0.141 0.000 0.332 235 G C -1.654 173.200 174.900 -0.077 0.000 1.176 235 G CA -0.568 44.347 45.100 -0.309 0.000 0.949 235 G HN 0.774 nan 8.290 nan 0.000 0.488 236 F N -2.338 117.500 119.950 -0.187 0.000 2.719 236 F HA 0.633 5.238 4.527 0.131 0.000 0.309 236 F C -1.607 174.258 175.800 0.108 0.000 1.138 236 F CA -2.449 55.447 58.000 -0.174 0.000 0.943 236 F CB 0.946 39.913 39.000 -0.055 0.000 1.304 236 F HN 0.406 nan 8.300 nan 0.000 0.445 237 W N 2.872 124.322 121.300 0.250 0.000 2.251 237 W HA 0.690 5.447 4.660 0.162 0.000 0.329 237 W C -0.678 176.054 176.519 0.355 0.000 1.234 237 W CA -1.433 56.065 57.345 0.254 0.000 1.228 237 W CB 1.069 30.692 29.460 0.272 0.000 1.135 237 W HN 0.505 nan 8.180 nan 0.000 0.576 238 L N 3.496 124.941 121.223 0.370 0.000 2.342 238 L HA 0.483 4.907 4.340 0.141 0.000 0.271 238 L C 0.218 176.881 176.870 -0.344 0.000 1.008 238 L CA -1.168 53.692 54.840 0.033 0.000 0.818 238 L CB 1.891 43.956 42.059 0.011 0.000 1.296 238 L HN 0.282 nan 8.230 nan 0.000 0.427 239 M N 5.429 124.538 119.600 -0.818 0.000 2.188 239 M HA 0.311 4.875 4.480 0.141 0.000 0.354 239 M C -2.283 173.833 176.300 -0.306 0.000 1.342 239 M CA -1.321 53.476 55.300 -0.839 0.000 1.117 239 M CB 1.065 33.138 32.600 -0.879 0.000 1.670 239 M HN 0.194 nan 8.290 nan 0.000 0.466 240 P HA 0.033 nan 4.420 nan 0.000 0.271 240 P C -1.494 175.767 177.300 -0.065 0.000 1.218 240 P CA -0.006 63.042 63.100 -0.087 0.000 0.780 240 P CB 0.441 32.114 31.700 -0.046 0.000 0.901 241 K N 4.493 124.868 120.400 -0.042 0.000 2.436 241 K HA 0.120 4.524 4.320 0.141 0.000 0.282 241 K C -1.780 174.834 176.600 0.025 0.000 1.044 241 K CA -1.227 55.053 56.287 -0.013 0.000 1.028 241 K CB -0.173 32.318 32.500 -0.014 0.000 0.919 241 K HN 0.372 nan 8.250 nan 0.000 0.474 242 P HA 0.193 nan 4.420 nan 0.000 0.281 242 P C -2.407 174.955 177.300 0.103 0.000 1.249 242 P CA -1.518 61.651 63.100 0.114 0.000 0.810 242 P CB 0.962 32.796 31.700 0.224 0.000 1.008 243 P HA -0.047 nan 4.420 nan 0.000 0.216 243 P C -0.010 177.343 177.300 0.088 0.000 1.153 243 P CA 1.179 64.322 63.100 0.071 0.000 0.848 243 P CB 0.203 31.938 31.700 0.058 0.000 0.787 244 V N -0.678 119.305 119.914 0.115 0.000 2.709 244 V HA 0.408 4.613 4.120 0.141 0.000 0.308 244 V C -0.963 175.242 176.094 0.185 0.000 1.062 244 V CA -0.845 61.524 62.300 0.115 0.000 0.901 244 V CB 2.383 34.240 31.823 0.057 0.000 1.003 244 V HN -0.090 nan 8.190 nan 0.000 0.425 245 F N 4.303 124.235 119.950 -0.030 0.000 2.493 245 F HA 0.646 5.258 4.527 0.141 0.000 0.329 245 F C -0.166 175.547 175.800 -0.146 0.000 1.126 245 F CA -0.493 57.432 58.000 -0.124 0.000 0.937 245 F CB 1.223 40.190 39.000 -0.056 0.000 1.146 245 F HN 0.431 nan 8.300 nan 0.000 0.442 246 K N 9.202 129.221 120.400 -0.635 0.000 2.592 246 K HA 0.395 4.800 4.320 0.141 0.000 0.212 246 K C -2.968 173.274 176.600 -0.597 0.000 1.013 246 K CA -2.089 53.849 56.287 -0.582 0.000 1.034 246 K CB 1.315 33.588 32.500 -0.378 0.000 1.292 246 K HN 0.306 nan 8.250 nan 0.000 0.521 247 P HA 0.243 nan 4.420 nan 0.000 0.278 247 P C -0.945 176.397 177.300 0.070 0.000 1.238 247 P CA -0.253 62.557 63.100 -0.482 0.000 0.794 247 P CB 0.488 31.841 31.700 -0.579 0.000 0.955 248 F N -1.818 118.115 119.950 -0.028 0.000 2.741 248 F HA 0.728 5.340 4.527 0.141 0.000 0.313 248 F C -1.326 174.533 175.800 0.098 0.000 1.153 248 F CA -1.223 56.891 58.000 0.191 0.000 0.931 248 F CB 1.688 40.808 39.000 0.200 0.000 1.335 248 F HN 0.307 nan 8.300 nan 0.000 0.460 249 E N 0.918 121.294 120.200 0.293 0.000 2.343 249 E HA 0.724 5.158 4.350 0.141 0.000 0.270 249 E C -2.145 174.428 176.600 -0.045 0.000 0.895 249 E CA -1.076 55.233 56.400 -0.153 0.000 0.767 249 E CB 2.994 32.525 29.700 -0.280 0.000 1.248 249 E HN 0.662 nan 8.360 nan 0.000 0.440 250 V N 4.504 124.279 119.914 -0.233 0.000 2.525 250 V HA 0.423 4.627 4.120 0.141 0.000 0.299 250 V C -0.260 175.604 176.094 -0.384 0.000 1.034 250 V CA -0.650 61.441 62.300 -0.347 0.000 0.863 250 V CB 1.377 32.869 31.823 -0.551 0.000 0.999 250 V HN 0.608 nan 8.190 nan 0.000 0.423 251 I N 4.842 125.146 120.570 -0.443 0.000 2.359 251 I HA 0.530 4.785 4.170 0.141 0.000 0.294 251 I C -0.949 174.881 176.117 -0.477 0.000 0.987 251 I CA -0.200 60.933 61.300 -0.278 0.000 1.225 251 I CB 1.384 39.298 38.000 -0.142 0.000 1.366 251 I HN 0.424 nan 8.210 nan 0.000 0.466 252 F N 4.007 123.988 119.950 0.053 0.000 2.507 252 F HA 0.349 4.960 4.527 0.141 0.000 0.325 252 F C 1.229 177.092 175.800 0.105 0.000 1.116 252 F CA -0.608 57.450 58.000 0.097 0.000 0.930 252 F CB 1.565 40.667 39.000 0.170 0.000 1.146 252 F HN 0.415 nan 8.300 nan 0.000 0.447 253 E N 0.555 120.887 120.200 0.219 0.000 2.299 253 E HA -0.000 4.434 4.350 0.141 0.000 0.193 253 E C -0.352 176.336 176.600 0.146 0.000 0.998 253 E CA 0.826 57.311 56.400 0.141 0.000 0.851 253 E CB 0.098 29.853 29.700 0.091 0.000 0.795 253 E HN 0.541 nan 8.360 nan 0.000 0.492 254 D N 0.223 120.748 120.400 0.208 0.000 2.362 254 D HA 0.055 4.779 4.640 0.141 0.000 0.247 254 D C 0.818 177.268 176.300 0.250 0.000 1.050 254 D CA -0.285 53.821 54.000 0.176 0.000 0.839 254 D CB 2.107 42.998 40.800 0.151 0.000 1.283 254 D HN -0.059 nan 8.370 nan 0.000 0.477 255 E N 1.896 122.200 120.200 0.172 0.000 2.130 255 E HA -0.243 4.192 4.350 0.141 0.000 0.196 255 E C 1.494 178.346 176.600 0.420 0.000 0.998 255 E CA 1.297 57.858 56.400 0.268 0.000 0.806 255 E CB 0.146 29.917 29.700 0.118 0.000 0.738 255 E HN 0.513 nan 8.360 nan 0.000 0.459 256 A N 0.792 123.748 122.820 0.228 0.000 2.172 256 A HA -0.140 4.264 4.320 0.141 0.000 0.216 256 A C 1.403 179.050 177.584 0.106 0.000 1.154 256 A CA 1.269 53.395 52.037 0.149 0.000 0.701 256 A CB -0.201 18.855 19.000 0.094 0.000 0.789 256 A HN 0.255 nan 8.150 nan 0.000 0.465 257 D N -0.382 120.112 120.400 0.157 0.000 2.310 257 D HA -0.099 4.626 4.640 0.141 0.000 0.212 257 D C 1.512 177.698 176.300 -0.192 0.000 0.965 257 D CA 0.473 54.497 54.000 0.040 0.000 0.879 257 D CB -0.233 40.651 40.800 0.140 0.000 0.921 257 D HN 0.452 nan 8.370 nan 0.000 0.510 258 I N 0.573 120.990 120.570 -0.255 0.000 2.248 258 I HA -0.271 3.984 4.170 0.141 0.000 0.248 258 I C 2.047 177.880 176.117 -0.473 0.000 1.107 258 I CA 0.983 61.903 61.300 -0.632 0.000 1.373 258 I CB -0.081 37.444 38.000 -0.793 0.000 1.055 258 I HN -0.173 nan 8.210 nan 0.000 0.418 259 V N 0.316 120.061 119.914 -0.281 0.000 2.261 259 V HA -0.313 3.892 4.120 0.141 0.000 0.246 259 V C 2.407 178.368 176.094 -0.222 0.000 1.047 259 V CA 2.334 64.496 62.300 -0.230 0.000 1.015 259 V CB -0.824 30.918 31.823 -0.134 0.000 0.642 259 V HN 0.459 nan 8.190 nan 0.000 0.446 260 E N -0.304 119.784 120.200 -0.186 0.000 2.106 260 E HA -0.134 4.301 4.350 0.141 0.000 0.192 260 E C 2.155 178.637 176.600 -0.197 0.000 0.984 260 E CA 1.166 57.478 56.400 -0.147 0.000 0.806 260 E CB -0.165 29.491 29.700 -0.073 0.000 0.750 260 E HN 0.569 nan 8.360 nan 0.000 0.458 261 I N 0.457 120.810 120.570 -0.361 0.000 2.127 261 I HA -0.282 3.973 4.170 0.141 0.000 0.241 261 I C 2.303 178.255 176.117 -0.276 0.000 1.075 261 I CA 0.941 61.974 61.300 -0.446 0.000 1.334 261 I CB -0.291 37.209 38.000 -0.834 0.000 1.040 261 I HN 0.001 nan 8.210 nan 0.000 0.405 262 V N 0.725 120.421 119.914 -0.363 0.000 2.343 262 V HA -0.281 3.924 4.120 0.141 0.000 0.247 262 V C 1.946 177.917 176.094 -0.206 0.000 1.051 262 V CA 1.962 64.072 62.300 -0.315 0.000 1.036 262 V CB -0.673 30.888 31.823 -0.436 0.000 0.654 262 V HN 0.406 nan 8.190 nan 0.000 0.451 263 D N 0.171 120.458 120.400 -0.188 0.000 2.224 263 D HA -0.022 4.703 4.640 0.141 0.000 0.205 263 D C 2.143 178.370 176.300 -0.122 0.000 0.965 263 D CA 1.383 55.299 54.000 -0.139 0.000 0.852 263 D CB -0.112 40.613 40.800 -0.125 0.000 0.947 263 D HN 0.456 nan 8.370 nan 0.000 0.494 264 A N 0.505 123.249 122.820 -0.126 0.000 1.930 264 A HA -0.044 4.361 4.320 0.141 0.000 0.215 264 A C 2.067 179.564 177.584 -0.145 0.000 1.176 264 A CA 0.573 52.513 52.037 -0.163 0.000 0.632 264 A CB -0.435 18.443 19.000 -0.204 0.000 0.819 264 A HN 0.222 nan 8.150 nan 0.000 0.445 265 L N -0.059 121.131 121.223 -0.056 0.000 2.109 265 L HA 0.001 4.425 4.340 0.141 0.000 0.207 265 L C 2.346 179.205 176.870 -0.017 0.000 1.086 265 L CA 2.028 56.879 54.840 0.019 0.000 0.760 265 L CB -0.595 41.501 42.059 0.061 0.000 0.910 265 L HN 0.460 nan 8.230 nan 0.000 0.437 266 R N -0.112 120.353 120.500 -0.058 0.000 2.096 266 R HA -0.161 4.264 4.340 0.141 0.000 0.240 266 R C -0.516 175.763 176.300 -0.035 0.000 1.139 266 R CA 2.182 58.251 56.100 -0.052 0.000 0.952 266 R CB -1.434 28.822 30.300 -0.074 0.000 0.854 266 R HN 0.323 nan 8.270 nan 0.000 0.436 267 P HA -0.110 nan 4.420 nan 0.000 0.218 267 P C 1.057 178.348 177.300 -0.016 0.000 1.149 267 P CA 1.148 64.226 63.100 -0.036 0.000 0.817 267 P CB -0.022 31.646 31.700 -0.054 0.000 0.785 268 L N -1.332 119.885 121.223 -0.010 0.000 2.093 268 L HA -0.126 4.298 4.340 0.141 0.000 0.208 268 L C 2.616 179.521 176.870 0.058 0.000 1.085 268 L CA 1.268 56.127 54.840 0.030 0.000 0.755 268 L CB -0.473 41.621 42.059 0.059 0.000 0.904 268 L HN -0.097 nan 8.230 nan 0.000 0.435 269 R N -0.716 119.812 120.500 0.047 0.000 2.075 269 R HA -0.060 4.365 4.340 0.141 0.000 0.226 269 R C 2.109 178.428 176.300 0.031 0.000 1.114 269 R CA 1.110 57.240 56.100 0.049 0.000 0.972 269 R CB -0.578 29.741 30.300 0.032 0.000 0.869 269 R HN 0.246 nan 8.270 nan 0.000 0.437 270 M N 1.181 120.789 119.600 0.013 0.000 2.213 270 M HA -0.110 4.455 4.480 0.141 0.000 0.263 270 M C 1.829 178.137 176.300 0.014 0.000 1.062 270 M CA 1.631 56.935 55.300 0.007 0.000 1.105 270 M CB -0.139 32.458 32.600 -0.005 0.000 1.385 270 M HN 0.107 nan 8.290 nan 0.000 0.417 271 S N -1.288 114.424 115.700 0.019 0.000 2.593 271 S HA 0.082 4.636 4.470 0.141 0.000 0.217 271 S C 1.114 175.739 174.600 0.041 0.000 0.966 271 S CA 0.415 58.630 58.200 0.024 0.000 0.914 271 S CB -0.666 62.546 63.200 0.020 0.000 0.776 271 S HN 0.730 nan 8.310 nan 0.000 0.523 272 N N -0.077 118.654 118.700 0.051 0.000 2.828 272 N HA -0.206 4.619 4.740 0.141 0.000 0.248 272 N C 0.385 175.957 175.510 0.103 0.000 1.044 272 N CA 1.116 54.209 53.050 0.071 0.000 0.851 272 N CB -1.772 36.750 38.487 0.058 0.000 1.136 272 N HN 0.524 nan 8.380 nan 0.000 0.572 273 T N 0.465 115.078 114.554 0.099 0.000 2.788 273 T HA 0.024 4.458 4.350 0.141 0.000 0.268 273 T C 1.068 175.882 174.700 0.189 0.000 1.044 273 T CA 0.896 63.071 62.100 0.124 0.000 1.139 273 T CB 0.208 69.130 68.868 0.090 0.000 0.867 273 T HN 0.281 nan 8.240 nan 0.000 0.454 274 I N 2.792 123.481 120.570 0.198 0.000 2.328 274 I HA 0.208 4.463 4.170 0.141 0.000 0.287 274 I C -1.712 174.533 176.117 0.214 0.000 1.012 274 I CA -2.160 59.301 61.300 0.268 0.000 1.195 274 I CB 2.528 40.700 38.000 0.288 0.000 1.350 274 I HN -0.034 nan 8.210 nan 0.000 0.464 275 P HA 0.013 nan 4.420 nan 0.000 0.252 275 P C -0.303 177.073 177.300 0.126 0.000 1.218 275 P CA 0.344 63.542 63.100 0.163 0.000 0.807 275 P CB 0.206 31.994 31.700 0.146 0.000 1.072 276 N N -0.139 118.687 118.700 0.210 0.000 2.447 276 N HA 0.066 4.891 4.740 0.141 0.000 0.271 276 N C -0.487 175.086 175.510 0.104 0.000 1.226 276 N CA -0.412 52.733 53.050 0.159 0.000 0.980 276 N CB 0.163 38.839 38.487 0.316 0.000 1.206 276 N HN -0.301 nan 8.380 nan 0.000 0.558 277 S N 0.387 116.120 115.700 0.054 0.000 2.686 277 S HA 0.138 4.692 4.470 0.141 0.000 0.324 277 S C 0.351 175.005 174.600 0.091 0.000 1.172 277 S CA -0.694 57.514 58.200 0.014 0.000 1.127 277 S CB -0.638 62.490 63.200 -0.120 0.000 1.338 277 S HN 0.359 nan 8.310 nan 0.000 0.547 278 V N 4.288 124.250 119.914 0.080 0.000 2.963 278 V HA 0.222 4.426 4.120 0.141 0.000 0.306 278 V C 0.557 176.698 176.094 0.079 0.000 1.077 278 V CA -0.310 62.033 62.300 0.071 0.000 1.124 278 V CB 1.033 32.887 31.823 0.052 0.000 0.987 278 V HN 0.635 nan 8.190 nan 0.000 0.487 279 V N 2.693 122.648 119.914 0.068 0.000 2.864 279 V HA 0.714 4.919 4.120 0.141 0.000 0.314 279 V C -0.645 175.493 176.094 0.073 0.000 1.073 279 V CA -0.773 61.557 62.300 0.050 0.000 0.956 279 V CB 1.998 33.799 31.823 -0.036 0.000 1.023 279 V HN 0.632 nan 8.190 nan 0.000 0.435 280 I N 3.431 124.061 120.570 0.100 0.000 2.466 280 I HA 0.694 4.948 4.170 0.141 0.000 0.279 280 I C 0.281 176.584 176.117 0.310 0.000 1.033 280 I CA -0.559 60.853 61.300 0.186 0.000 1.123 280 I CB 1.476 39.521 38.000 0.075 0.000 1.237 280 I HN 0.908 nan 8.210 nan 0.000 0.460 281 A N 4.552 127.540 122.820 0.279 0.000 2.290 281 A HA 0.690 5.094 4.320 0.141 0.000 0.310 281 A C 0.443 178.200 177.584 0.289 0.000 1.202 281 A CA -0.424 51.711 52.037 0.164 0.000 0.837 281 A CB 0.840 19.854 19.000 0.024 0.000 1.139 281 A HN 0.724 nan 8.150 nan 0.000 0.509 282 S N 1.938 117.725 115.700 0.144 0.000 2.608 282 S HA 0.178 4.733 4.470 0.141 0.000 0.261 282 S C 1.170 175.709 174.600 -0.102 0.000 1.314 282 S CA 0.472 58.530 58.200 -0.237 0.000 0.992 282 S CB 0.283 63.319 63.200 -0.274 0.000 0.935 282 S HN 0.695 nan 8.310 nan 0.000 0.564 283 T N 1.722 116.154 114.554 -0.203 0.000 2.665 283 T HA -0.115 4.319 4.350 0.141 0.000 0.268 283 T C 1.662 176.280 174.700 -0.137 0.000 1.035 283 T CA 1.851 63.880 62.100 -0.119 0.000 1.151 283 T CB -0.632 68.155 68.868 -0.135 0.000 0.862 283 T HN 0.541 nan 8.240 nan 0.000 0.438 284 L N -0.657 120.435 121.223 -0.219 0.000 2.217 284 L HA 0.007 4.431 4.340 0.141 0.000 0.211 284 L C 2.564 179.218 176.870 -0.360 0.000 1.107 284 L CA 0.806 55.364 54.840 -0.471 0.000 0.783 284 L CB -0.445 41.233 42.059 -0.634 0.000 0.919 284 L HN 0.441 nan 8.230 nan 0.000 0.442 285 W N 1.871 123.002 121.300 -0.281 0.000 2.379 285 W HA -0.216 4.528 4.660 0.141 0.000 0.307 285 W C 2.300 178.775 176.519 -0.073 0.000 1.200 285 W CA 1.953 59.207 57.345 -0.152 0.000 1.297 285 W CB -0.087 29.337 29.460 -0.060 0.000 1.140 285 W HN 0.212 nan 8.180 nan 0.000 0.507 286 E N 0.650 121.032 120.200 0.303 0.000 2.070 286 E HA -0.202 4.232 4.350 0.141 0.000 0.197 286 E C 2.306 178.991 176.600 0.140 0.000 1.004 286 E CA 2.643 59.197 56.400 0.257 0.000 0.805 286 E CB -0.737 29.081 29.700 0.197 0.000 0.744 286 E HN 0.120 nan 8.360 nan 0.000 0.451 287 A N 0.004 122.832 122.820 0.013 0.000 1.877 287 A HA -0.075 4.330 4.320 0.141 0.000 0.216 287 A C 2.510 180.129 177.584 0.059 0.000 1.186 287 A CA 1.943 53.987 52.037 0.011 0.000 0.620 287 A CB -1.398 17.537 19.000 -0.107 0.000 0.822 287 A HN 0.430 nan 8.150 nan 0.000 0.443 288 G N -0.225 108.536 108.800 -0.065 0.000 2.422 288 G HA2 -0.179 3.866 3.960 0.141 0.000 0.218 288 G HA3 -0.179 3.866 3.960 0.141 0.000 0.218 288 G C 1.929 176.838 174.900 0.015 0.000 1.146 288 G CA 1.743 46.847 45.100 0.007 0.000 0.769 288 G HN 0.900 nan 8.290 nan 0.000 0.547 289 S N 0.622 116.315 115.700 -0.011 0.000 2.447 289 S HA 0.277 4.832 4.470 0.141 0.000 0.233 289 S C 2.204 176.830 174.600 0.044 0.000 1.006 289 S CA 1.175 59.369 58.200 -0.011 0.000 0.957 289 S CB -0.133 63.171 63.200 0.174 0.000 0.773 289 S HN 0.536 nan 8.310 nan 0.000 0.507 290 A N 0.331 123.222 122.820 0.117 0.000 2.278 290 A HA 0.288 4.693 4.320 0.141 0.000 0.212 290 A C 0.549 178.224 177.584 0.152 0.000 1.213 290 A CA 0.089 52.178 52.037 0.086 0.000 0.840 290 A CB -1.009 18.068 19.000 0.128 0.000 0.866 290 A HN 0.777 nan 8.150 nan 0.000 0.489 291 H N -1.911 117.178 119.070 0.033 0.000 2.936 291 H HA -0.130 4.511 4.556 0.140 0.000 0.276 291 H C -0.549 174.838 175.328 0.099 0.000 1.216 291 H CA 0.188 56.262 56.048 0.044 0.000 1.132 291 H CB -1.836 27.938 29.762 0.019 0.000 1.303 291 H HN 0.437 nan 8.280 nan 0.000 0.370 292 L N 1.369 122.753 121.223 0.269 0.000 2.379 292 L HA 0.408 4.832 4.340 0.141 0.000 0.269 292 L C 1.178 178.260 176.870 0.354 0.000 1.084 292 L CA -0.017 54.999 54.840 0.293 0.000 0.802 292 L CB 1.449 43.708 42.059 0.334 0.000 1.175 292 L HN 0.200 nan 8.230 nan 0.000 0.448 293 T N -2.187 112.498 114.554 0.219 0.000 2.924 293 T HA 0.333 4.768 4.350 0.141 0.000 0.291 293 T C 0.683 175.138 174.700 -0.409 0.000 1.045 293 T CA -0.861 61.212 62.100 -0.045 0.000 1.015 293 T CB 2.139 70.941 68.868 -0.109 0.000 1.103 293 T HN 0.632 nan 8.240 nan 0.000 0.496 294 R N 0.705 120.465 120.500 -1.233 0.000 2.081 294 R HA -0.032 4.393 4.340 0.141 0.000 0.235 294 R C 2.422 178.495 176.300 -0.377 0.000 1.131 294 R CA 1.596 57.001 56.100 -1.158 0.000 0.960 294 R CB -0.964 28.560 30.300 -1.294 0.000 0.856 294 R HN 0.831 nan 8.270 nan 0.000 0.436 295 A N 0.693 123.328 122.820 -0.308 0.000 2.076 295 A HA -0.203 4.202 4.320 0.141 0.000 0.220 295 A C 1.892 179.427 177.584 -0.082 0.000 1.160 295 A CA 1.358 53.301 52.037 -0.157 0.000 0.653 295 A CB -0.359 18.554 19.000 -0.145 0.000 0.801 295 A HN 0.527 nan 8.150 nan 0.000 0.455 296 Q N -2.472 117.305 119.800 -0.038 0.000 2.364 296 Q HA -0.120 4.305 4.340 0.141 0.000 0.207 296 Q C 1.129 177.056 176.000 -0.122 0.000 0.970 296 Q CA 1.315 57.096 55.803 -0.036 0.000 0.888 296 Q CB -0.097 28.670 28.738 0.048 0.000 0.951 296 Q HN 0.887 nan 8.270 nan 0.000 0.469 297 Y N -1.386 118.894 120.300 -0.034 0.000 2.607 297 Y HA 0.189 4.824 4.550 0.141 0.000 0.276 297 Y C 0.751 176.638 175.900 -0.022 0.000 1.117 297 Y CA 0.439 58.539 58.100 0.001 0.000 1.273 297 Y CB 1.394 39.888 38.460 0.057 0.000 1.282 297 Y HN -0.177 nan 8.280 nan 0.000 0.514 298 T N -1.256 113.348 114.554 0.083 0.000 2.942 298 T HA 0.348 4.782 4.350 0.141 0.000 0.327 298 T C 0.017 174.692 174.700 -0.043 0.000 1.360 298 T CA -0.062 62.048 62.100 0.017 0.000 1.055 298 T CB 1.205 70.093 68.868 0.033 0.000 1.261 298 T HN 0.094 nan 8.240 nan 0.000 0.485 299 T N -0.156 114.370 114.554 -0.047 0.000 3.145 299 T HA 0.311 4.746 4.350 0.141 0.000 0.281 299 T C 0.476 175.143 174.700 -0.054 0.000 1.003 299 T CA -0.420 61.643 62.100 -0.063 0.000 0.901 299 T CB -0.221 68.612 68.868 -0.058 0.000 1.112 299 T HN 0.787 nan 8.240 nan 0.000 0.535 300 E N 2.676 122.846 120.200 -0.049 0.000 2.383 300 E HA 0.342 4.777 4.350 0.141 0.000 0.264 300 E C -2.204 174.360 176.600 -0.060 0.000 1.050 300 E CA -1.840 54.530 56.400 -0.050 0.000 0.896 300 E CB 0.127 29.796 29.700 -0.053 0.000 0.982 300 E HN 0.158 nan 8.360 nan 0.000 0.424 301 P HA 0.195 nan 4.420 nan 0.000 0.273 301 P C 0.534 177.794 177.300 -0.067 0.000 1.250 301 P CA 0.567 63.641 63.100 -0.043 0.000 0.793 301 P CB 0.421 32.105 31.700 -0.026 0.000 1.011 302 G N -0.152 108.628 108.800 -0.034 0.000 2.660 302 G HA2 -0.122 3.923 3.960 0.141 0.000 0.215 302 G HA3 -0.122 3.923 3.960 0.141 0.000 0.215 302 G C -0.131 174.740 174.900 -0.048 0.000 1.345 302 G CA -0.104 44.976 45.100 -0.034 0.000 0.877 302 G HN 1.089 nan 8.290 nan 0.000 0.549 303 H N -0.809 118.238 119.070 -0.039 0.000 2.660 303 H HA 0.549 5.190 4.556 0.141 0.000 0.374 303 H C 0.202 175.504 175.328 -0.043 0.000 1.291 303 H CA 0.653 56.666 56.048 -0.059 0.000 1.437 303 H CB -0.053 29.498 29.762 -0.351 0.000 1.509 303 H HN 0.514 nan 8.280 nan 0.000 0.614 304 T N 3.857 118.465 114.554 0.090 0.000 2.729 304 T HA 0.205 4.639 4.350 0.141 0.000 0.296 304 T C -2.279 172.482 174.700 0.102 0.000 0.928 304 T CA -0.997 61.165 62.100 0.102 0.000 1.045 304 T CB 0.590 69.651 68.868 0.321 0.000 0.902 304 T HN 0.463 nan 8.240 nan 0.000 0.500 305 P HA 0.131 nan 4.420 nan 0.000 0.269 305 P C 0.549 177.930 177.300 0.134 0.000 1.209 305 P CA -0.293 62.847 63.100 0.068 0.000 0.776 305 P CB 0.603 32.303 31.700 0.000 0.000 0.876 306 D N 0.568 121.069 120.400 0.167 0.000 2.158 306 D HA -0.156 4.569 4.640 0.141 0.000 0.197 306 D C 1.848 178.201 176.300 0.088 0.000 0.995 306 D CA 1.923 56.001 54.000 0.131 0.000 0.846 306 D CB -0.490 40.385 40.800 0.124 0.000 0.941 306 D HN 0.409 nan 8.370 nan 0.000 0.456 307 S N -0.321 115.428 115.700 0.082 0.000 2.382 307 S HA -0.125 4.429 4.470 0.141 0.000 0.228 307 S C 2.228 176.869 174.600 0.069 0.000 1.027 307 S CA 0.884 59.124 58.200 0.068 0.000 0.991 307 S CB -0.649 62.587 63.200 0.061 0.000 0.823 307 S HN 0.111 nan 8.310 nan 0.000 0.469 308 V N 2.113 122.070 119.914 0.073 0.000 2.379 308 V HA -0.049 4.155 4.120 0.141 0.000 0.245 308 V C 2.404 178.509 176.094 0.019 0.000 1.044 308 V CA 1.504 63.852 62.300 0.080 0.000 1.036 308 V CB -0.695 31.187 31.823 0.098 0.000 0.664 308 V HN 0.488 nan 8.190 nan 0.000 0.453 309 I N -0.365 120.219 120.570 0.024 0.000 2.226 309 I HA -0.186 4.069 4.170 0.141 0.000 0.245 309 I C 2.529 178.634 176.117 -0.020 0.000 1.100 309 I CA 1.181 62.470 61.300 -0.018 0.000 1.374 309 I CB -0.412 37.599 38.000 0.018 0.000 1.057 309 I HN 0.226 nan 8.210 nan 0.000 0.413 310 K N 0.450 120.861 120.400 0.018 0.000 2.147 310 K HA -0.215 4.190 4.320 0.141 0.000 0.205 310 K C 2.009 178.630 176.600 0.035 0.000 1.049 310 K CA 1.234 57.537 56.287 0.027 0.000 0.936 310 K CB -0.446 32.079 32.500 0.042 0.000 0.722 310 K HN 0.269 nan 8.250 nan 0.000 0.446 311 Q N 0.715 120.545 119.800 0.050 0.000 2.079 311 Q HA 0.034 4.458 4.340 0.141 0.000 0.200 311 Q C 2.021 178.076 176.000 0.092 0.000 0.974 311 Q CA 1.408 57.271 55.803 0.100 0.000 0.840 311 Q CB -0.055 28.785 28.738 0.169 0.000 0.898 311 Q HN 0.262 nan 8.270 nan 0.000 0.430 312 M N -0.445 119.114 119.600 -0.068 0.000 2.117 312 M HA -0.231 4.334 4.480 0.141 0.000 0.262 312 M C 2.205 178.487 176.300 -0.029 0.000 1.065 312 M CA 1.795 56.970 55.300 -0.208 0.000 1.114 312 M CB -0.204 32.143 32.600 -0.422 0.000 1.361 312 M HN 0.255 nan 8.290 nan 0.000 0.408 313 Q N -0.023 119.768 119.800 -0.015 0.000 2.084 313 Q HA -0.188 4.236 4.340 0.141 0.000 0.202 313 Q C 2.189 178.215 176.000 0.043 0.000 0.978 313 Q CA 1.163 56.975 55.803 0.015 0.000 0.844 313 Q CB -0.215 28.531 28.738 0.013 0.000 0.898 313 Q HN 0.272 nan 8.270 nan 0.000 0.426 314 K N 1.165 121.598 120.400 0.055 0.000 2.002 314 K HA -0.199 4.206 4.320 0.141 0.000 0.209 314 K C 1.243 177.891 176.600 0.080 0.000 1.048 314 K CA 1.796 58.122 56.287 0.065 0.000 0.930 314 K CB -0.168 32.374 32.500 0.071 0.000 0.714 314 K HN 0.172 nan 8.250 nan 0.000 0.438 315 D N -0.253 120.216 120.400 0.115 0.000 2.178 315 D HA -0.103 4.622 4.640 0.141 0.000 0.202 315 D C 1.789 178.160 176.300 0.119 0.000 0.974 315 D CA 1.917 55.999 54.000 0.136 0.000 0.841 315 D CB -0.098 40.841 40.800 0.232 0.000 0.953 315 D HN 0.541 nan 8.370 nan 0.000 0.478 316 T N -4.252 110.367 114.554 0.110 0.000 3.015 316 T HA 0.370 4.805 4.350 0.141 0.000 0.250 316 T C 1.736 176.482 174.700 0.076 0.000 1.057 316 T CA 0.813 62.972 62.100 0.099 0.000 1.066 316 T CB 0.854 69.785 68.868 0.105 0.000 0.959 316 T HN 0.195 nan 8.240 nan 0.000 0.488 317 G N 1.660 110.498 108.800 0.062 0.000 2.195 317 G HA2 -0.238 3.807 3.960 0.141 0.000 0.246 317 G HA3 -0.238 3.807 3.960 0.141 0.000 0.246 317 G C 0.115 175.045 174.900 0.051 0.000 0.984 317 G CA 0.163 45.292 45.100 0.050 0.000 0.633 317 G HN 0.579 nan 8.290 nan 0.000 0.525 318 M N 0.871 120.507 119.600 0.060 0.000 2.232 318 M HA 0.473 5.038 4.480 0.141 0.000 0.321 318 M C 1.299 177.625 176.300 0.044 0.000 1.101 318 M CA 0.892 56.229 55.300 0.063 0.000 1.181 318 M CB 0.501 33.139 32.600 0.064 0.000 1.432 318 M HN 0.279 nan 8.290 nan 0.000 0.457 319 G N -0.110 108.722 108.800 0.053 0.000 2.601 319 G HA2 0.583 4.628 3.960 0.141 0.000 0.317 319 G HA3 0.583 4.628 3.960 0.141 0.000 0.317 319 G C 0.511 175.421 174.900 0.018 0.000 1.246 319 G CA -0.219 44.916 45.100 0.058 0.000 1.012 319 G HN 0.837 nan 8.290 nan 0.000 0.494 320 A N -1.190 121.631 122.820 0.002 0.000 1.930 320 A HA 0.153 4.558 4.320 0.141 0.000 0.217 320 A C 0.364 177.675 177.584 -0.456 0.000 1.175 320 A CA 0.661 52.571 52.037 -0.211 0.000 0.627 320 A CB -0.278 18.632 19.000 -0.152 0.000 0.815 320 A HN 0.531 nan 8.150 nan 0.000 0.443 321 W N -0.783 120.624 121.300 0.179 0.000 2.883 321 W HA 0.496 5.242 4.660 0.142 0.000 0.335 321 W C -1.059 175.579 176.519 0.198 0.000 1.083 321 W CA -0.774 56.679 57.345 0.180 0.000 1.233 321 W CB 1.314 30.855 29.460 0.135 0.000 1.412 321 W HN 0.004 nan 8.180 nan 0.000 0.490 322 N N 3.989 122.920 118.700 0.385 0.000 2.531 322 N HA 0.331 5.156 4.740 0.141 0.000 0.268 322 N C -1.655 173.895 175.510 0.067 0.000 1.023 322 N CA -0.600 52.546 53.050 0.160 0.000 0.896 322 N CB 2.327 40.917 38.487 0.172 0.000 1.233 322 N HN 0.407 nan 8.380 nan 0.000 0.512 323 L N 3.088 124.281 121.223 -0.049 0.000 2.264 323 L HA 0.431 4.856 4.340 0.141 0.000 0.289 323 L C -1.282 175.356 176.870 -0.387 0.000 1.044 323 L CA -0.585 54.208 54.840 -0.079 0.000 0.807 323 L CB 0.273 42.366 42.059 0.058 0.000 1.192 323 L HN 0.396 nan 8.230 nan 0.000 0.425 324 Y N 4.488 124.686 120.300 -0.169 0.000 2.328 324 Y HA 0.739 5.373 4.550 0.140 0.000 0.336 324 Y C 0.248 175.928 175.900 -0.367 0.000 0.960 324 Y CA -0.348 57.554 58.100 -0.331 0.000 1.134 324 Y CB 1.925 40.167 38.460 -0.364 0.000 1.166 324 Y HN 0.686 nan 8.280 nan 0.000 0.464 325 A N 1.865 124.369 122.820 -0.527 0.000 2.552 325 A HA 1.013 5.417 4.320 0.141 0.000 0.288 325 A C -1.529 175.684 177.584 -0.617 0.000 1.193 325 A CA -0.372 51.349 52.037 -0.528 0.000 0.713 325 A CB 1.459 20.084 19.000 -0.626 0.000 1.305 325 A HN 0.951 nan 8.150 nan 0.000 0.424 326 A N -0.488 122.234 122.820 -0.164 0.000 2.606 326 A HA 0.725 5.130 4.320 0.141 0.000 0.293 326 A C -1.604 176.053 177.584 0.122 0.000 1.082 326 A CA -0.397 51.592 52.037 -0.080 0.000 0.685 326 A CB 0.791 19.682 19.000 -0.182 0.000 1.284 326 A HN 0.961 nan 8.150 nan 0.000 0.408 327 L N 0.520 121.721 121.223 -0.035 0.000 2.342 327 L HA 0.741 5.165 4.340 0.141 0.000 0.271 327 L C -1.331 175.441 176.870 -0.165 0.000 1.008 327 L CA -0.689 54.211 54.840 0.099 0.000 0.818 327 L CB 1.771 43.932 42.059 0.170 0.000 1.296 327 L HN 0.807 nan 8.230 nan 0.000 0.427 328 Y N 0.049 120.475 120.300 0.209 0.000 2.504 328 Y HA 0.786 5.424 4.550 0.147 0.000 0.344 328 Y C 0.492 176.476 175.900 0.140 0.000 1.023 328 Y CA -0.685 57.536 58.100 0.202 0.000 1.020 328 Y CB 2.515 41.099 38.460 0.208 0.000 1.282 328 Y HN 0.755 nan 8.280 nan 0.000 0.454 329 G N 0.260 109.219 108.800 0.265 0.000 2.332 329 G HA2 0.276 4.320 3.960 0.141 0.000 0.265 329 G HA3 0.276 4.320 3.960 0.141 0.000 0.265 329 G C -0.766 174.206 174.900 0.120 0.000 1.329 329 G CA -0.510 44.694 45.100 0.173 0.000 0.949 329 G HN 0.802 nan 8.290 nan 0.000 0.476 330 T N -1.751 112.856 114.554 0.089 0.000 2.788 330 T HA 0.429 4.864 4.350 0.141 0.000 0.287 330 T C 1.338 176.072 174.700 0.056 0.000 1.007 330 T CA 0.953 63.091 62.100 0.064 0.000 1.005 330 T CB 1.561 70.459 68.868 0.050 0.000 1.012 330 T HN 0.762 nan 8.240 nan 0.000 0.530 331 Q N 0.333 120.157 119.800 0.039 0.000 2.135 331 Q HA -0.128 4.296 4.340 0.141 0.000 0.204 331 Q C 1.977 177.995 176.000 0.030 0.000 0.981 331 Q CA 1.952 57.770 55.803 0.024 0.000 0.856 331 Q CB -0.494 28.251 28.738 0.012 0.000 0.902 331 Q HN 0.851 nan 8.270 nan 0.000 0.425 332 E N -0.193 120.028 120.200 0.035 0.000 2.106 332 E HA -0.163 4.271 4.350 0.141 0.000 0.192 332 E C 1.996 178.627 176.600 0.052 0.000 0.984 332 E CA 1.295 57.718 56.400 0.038 0.000 0.806 332 E CB -0.077 29.643 29.700 0.033 0.000 0.750 332 E HN 0.483 nan 8.360 nan 0.000 0.458 333 Q N -0.095 119.741 119.800 0.060 0.000 2.046 333 Q HA -0.103 4.322 4.340 0.141 0.000 0.200 333 Q C 2.259 178.315 176.000 0.092 0.000 0.975 333 Q CA 1.367 57.216 55.803 0.077 0.000 0.836 333 Q CB -0.079 28.712 28.738 0.087 0.000 0.896 333 Q HN 0.156 nan 8.270 nan 0.000 0.428 334 V N 1.718 121.683 119.914 0.085 0.000 2.332 334 V HA -0.277 3.927 4.120 0.141 0.000 0.248 334 V C 1.552 177.706 176.094 0.100 0.000 1.055 334 V CA 2.040 64.389 62.300 0.082 0.000 1.038 334 V CB -0.520 31.317 31.823 0.024 0.000 0.651 334 V HN 0.345 nan 8.190 nan 0.000 0.450 335 D N -0.162 120.284 120.400 0.077 0.000 2.117 335 D HA -0.127 4.598 4.640 0.141 0.000 0.197 335 D C 2.150 178.533 176.300 0.138 0.000 0.987 335 D CA 1.223 55.288 54.000 0.108 0.000 0.829 335 D CB -0.339 40.501 40.800 0.066 0.000 0.961 335 D HN 0.321 nan 8.370 nan 0.000 0.460 336 V N 1.334 121.307 119.914 0.099 0.000 2.358 336 V HA -0.199 4.006 4.120 0.141 0.000 0.246 336 V C 1.886 178.033 176.094 0.090 0.000 1.047 336 V CA 1.418 63.766 62.300 0.079 0.000 1.035 336 V CB -0.411 31.448 31.823 0.059 0.000 0.658 336 V HN 0.116 nan 8.190 nan 0.000 0.452 337 N N -0.899 117.873 118.700 0.120 0.000 2.244 337 N HA -0.170 4.655 4.740 0.141 0.000 0.183 337 N C 1.476 177.080 175.510 0.157 0.000 1.016 337 N CA 1.145 54.272 53.050 0.130 0.000 0.866 337 N CB -0.317 38.267 38.487 0.162 0.000 0.980 337 N HN 0.698 nan 8.380 nan 0.000 0.430 338 W N 1.890 123.159 121.300 -0.051 0.000 2.388 338 W HA -0.181 4.562 4.660 0.139 0.000 0.294 338 W C 1.855 178.317 176.519 -0.094 0.000 1.212 338 W CA 1.067 58.340 57.345 -0.119 0.000 1.271 338 W CB 0.041 29.426 29.460 -0.125 0.000 1.126 338 W HN -0.006 nan 8.180 nan 0.000 0.535 339 K N 1.060 121.445 120.400 -0.025 0.000 2.057 339 K HA -0.187 4.218 4.320 0.141 0.000 0.207 339 K C 1.795 178.294 176.600 -0.170 0.000 1.049 339 K CA 2.082 58.286 56.287 -0.138 0.000 0.931 339 K CB -1.037 31.444 32.500 -0.033 0.000 0.714 339 K HN 0.261 nan 8.250 nan 0.000 0.440 340 I N -0.077 120.435 120.570 -0.097 0.000 2.226 340 I HA -0.263 3.992 4.170 0.141 0.000 0.245 340 I C 2.072 178.099 176.117 -0.151 0.000 1.100 340 I CA 0.990 62.233 61.300 -0.095 0.000 1.374 340 I CB -0.232 37.747 38.000 -0.035 0.000 1.057 340 I HN -0.046 nan 8.210 nan 0.000 0.413 341 V N 0.933 120.746 119.914 -0.169 0.000 2.295 341 V HA -0.282 3.922 4.120 0.141 0.000 0.246 341 V C 2.741 178.676 176.094 -0.264 0.000 1.049 341 V CA 2.557 64.752 62.300 -0.175 0.000 1.024 341 V CB -1.195 30.539 31.823 -0.148 0.000 0.648 341 V HN 0.642 nan 8.190 nan 0.000 0.447 342 T N -2.332 111.899 114.554 -0.538 0.000 2.833 342 T HA -0.228 4.207 4.350 0.141 0.000 0.269 342 T C 1.563 176.116 174.700 -0.246 0.000 1.054 342 T CA 1.632 63.444 62.100 -0.480 0.000 1.135 342 T CB -0.470 67.950 68.868 -0.746 0.000 0.869 342 T HN 0.383 nan 8.240 nan 0.000 0.466 343 D N 1.009 121.270 120.400 -0.232 0.000 2.144 343 D HA -0.025 4.700 4.640 0.141 0.000 0.199 343 D C 2.311 178.506 176.300 -0.175 0.000 0.984 343 D CA 0.641 54.543 54.000 -0.164 0.000 0.834 343 D CB -0.496 40.222 40.800 -0.137 0.000 0.955 343 D HN 0.299 nan 8.370 nan 0.000 0.465 344 V N 0.486 120.248 119.914 -0.253 0.000 2.295 344 V HA -0.238 3.966 4.120 0.141 0.000 0.246 344 V C 2.089 177.924 176.094 -0.431 0.000 1.049 344 V CA 1.356 63.430 62.300 -0.375 0.000 1.024 344 V CB -0.499 30.995 31.823 -0.548 0.000 0.648 344 V HN 0.091 nan 8.190 nan 0.000 0.447 345 F N 0.298 120.208 119.950 -0.067 0.000 2.325 345 F HA -0.043 4.568 4.527 0.140 0.000 0.299 345 F C 2.269 178.042 175.800 -0.045 0.000 1.090 345 F CA 1.130 59.113 58.000 -0.028 0.000 1.392 345 F CB -0.520 38.458 39.000 -0.036 0.000 1.053 345 F HN 0.066 nan 8.300 nan 0.000 0.521 346 K N 0.381 120.799 120.400 0.030 0.000 2.025 346 K HA -0.201 4.203 4.320 0.141 0.000 0.207 346 K C 2.140 178.734 176.600 -0.010 0.000 1.049 346 K CA 1.377 57.664 56.287 -0.001 0.000 0.933 346 K CB -0.208 32.266 32.500 -0.044 0.000 0.714 346 K HN 0.114 nan 8.250 nan 0.000 0.438 347 K N 1.062 121.434 120.400 -0.046 0.000 2.097 347 K HA -0.159 4.246 4.320 0.141 0.000 0.206 347 K C 2.110 178.695 176.600 -0.025 0.000 1.049 347 K CA 0.922 57.181 56.287 -0.047 0.000 0.933 347 K CB -0.059 32.394 32.500 -0.078 0.000 0.717 347 K HN -0.006 nan 8.250 nan 0.000 0.442 348 L N 0.348 121.561 121.223 -0.016 0.000 2.083 348 L HA 0.002 4.427 4.340 0.141 0.000 0.209 348 L C 1.198 178.111 176.870 0.072 0.000 1.083 348 L CA 2.224 57.084 54.840 0.033 0.000 0.752 348 L CB -0.434 41.680 42.059 0.092 0.000 0.899 348 L HN 0.537 nan 8.230 nan 0.000 0.433 349 G N -0.662 108.186 108.800 0.079 0.000 2.148 349 G HA2 -0.294 3.750 3.960 0.141 0.000 0.254 349 G HA3 -0.294 3.750 3.960 0.141 0.000 0.254 349 G C 0.355 175.315 174.900 0.100 0.000 0.981 349 G CA 0.600 45.742 45.100 0.070 0.000 0.670 349 G HN 0.462 nan 8.290 nan 0.000 0.528 350 K N -0.694 119.808 120.400 0.171 0.000 2.469 350 K HA 0.649 5.053 4.320 0.141 0.000 0.254 350 K C 0.073 176.775 176.600 0.170 0.000 0.939 350 K CA -0.324 56.089 56.287 0.210 0.000 0.812 350 K CB 2.387 35.094 32.500 0.345 0.000 1.301 350 K HN 1.566 nan 8.250 nan 0.000 0.433 351 G N 1.950 110.621 108.800 -0.214 0.000 3.434 351 G HA2 -0.155 3.890 3.960 0.141 0.000 0.686 351 G HA3 -0.155 3.890 3.960 0.141 0.000 0.686 351 G C -1.191 173.416 174.900 -0.489 0.000 1.099 351 G CA -0.869 43.702 45.100 -0.881 0.000 0.931 351 G HN 0.575 nan 8.290 nan 0.000 0.520 352 R N 2.023 122.234 120.500 -0.481 0.000 2.255 352 R HA 0.639 5.064 4.340 0.141 0.000 0.326 352 R C 0.202 176.357 176.300 -0.241 0.000 0.986 352 R CA -0.942 55.003 56.100 -0.258 0.000 0.847 352 R CB 0.421 30.619 30.300 -0.170 0.000 1.111 352 R HN 0.390 nan 8.270 nan 0.000 0.452 353 I N 4.690 125.172 120.570 -0.146 0.000 2.441 353 I HA 0.129 4.383 4.170 0.141 0.000 0.287 353 I C -0.355 175.782 176.117 0.034 0.000 1.049 353 I CA -0.030 61.245 61.300 -0.042 0.000 1.381 353 I CB 1.653 39.656 38.000 0.004 0.000 1.409 353 I HN 0.285 nan 8.210 nan 0.000 0.523 354 V N 5.261 125.235 119.914 0.100 0.000 2.487 354 V HA 0.496 4.701 4.120 0.141 0.000 0.298 354 V C 0.260 176.447 176.094 0.155 0.000 1.028 354 V CA -0.741 61.607 62.300 0.080 0.000 0.860 354 V CB 1.774 33.635 31.823 0.063 0.000 0.991 354 V HN 0.886 nan 8.190 nan 0.000 0.427 355 T N 0.917 115.479 114.554 0.013 0.000 2.902 355 T HA 0.272 4.706 4.350 0.141 0.000 0.280 355 T C 0.896 175.402 174.700 -0.325 0.000 0.992 355 T CA -0.233 61.838 62.100 -0.049 0.000 1.015 355 T CB 1.574 70.384 68.868 -0.097 0.000 1.044 355 T HN 0.623 nan 8.240 nan 0.000 0.520 356 Q N -0.073 119.589 119.800 -0.230 0.000 2.124 356 Q HA -0.182 4.242 4.340 0.141 0.000 0.202 356 Q C 1.772 177.561 176.000 -0.351 0.000 0.977 356 Q CA 1.805 57.399 55.803 -0.349 0.000 0.850 356 Q CB -0.120 28.592 28.738 -0.043 0.000 0.901 356 Q HN 0.811 nan 8.270 nan 0.000 0.429 357 E N 0.779 120.840 120.200 -0.232 0.000 2.031 357 E HA -0.192 4.243 4.350 0.141 0.000 0.193 357 E C 1.787 178.273 176.600 -0.190 0.000 0.994 357 E CA 1.682 57.979 56.400 -0.171 0.000 0.800 357 E CB -0.077 29.547 29.700 -0.125 0.000 0.752 357 E HN 0.433 nan 8.360 nan 0.000 0.447 358 E N 0.182 120.259 120.200 -0.205 0.000 2.085 358 E HA -0.186 4.249 4.350 0.141 0.000 0.194 358 E C 2.005 178.468 176.600 -0.228 0.000 0.994 358 E CA 1.066 57.360 56.400 -0.177 0.000 0.801 358 E CB -0.192 29.425 29.700 -0.138 0.000 0.743 358 E HN 0.276 nan 8.360 nan 0.000 0.453 359 A N 0.966 123.529 122.820 -0.428 0.000 1.969 359 A HA 0.057 4.461 4.320 0.141 0.000 0.218 359 A C 1.649 179.086 177.584 -0.244 0.000 1.169 359 A CA 1.410 53.177 52.037 -0.450 0.000 0.635 359 A CB -1.030 17.276 19.000 -1.156 0.000 0.810 359 A HN 0.369 nan 8.150 nan 0.000 0.445 360 G N -0.527 108.138 108.800 -0.226 0.000 2.596 360 G HA2 -0.334 3.710 3.960 0.141 0.000 0.295 360 G HA3 -0.334 3.710 3.960 0.141 0.000 0.295 360 G C 0.201 175.083 174.900 -0.029 0.000 1.240 360 G CA 0.460 45.502 45.100 -0.098 0.000 0.985 360 G HN 0.324 nan 8.290 nan 0.000 0.555 361 D N 1.676 122.078 120.400 0.004 0.000 2.328 361 D HA 0.219 4.943 4.640 0.141 0.000 0.226 361 D C 1.680 178.013 176.300 0.056 0.000 1.066 361 D CA 1.116 55.139 54.000 0.040 0.000 0.861 361 D CB -0.261 40.556 40.800 0.029 0.000 0.912 361 D HN 0.784 nan 8.370 nan 0.000 0.521 362 T N -1.050 113.536 114.554 0.053 0.000 2.918 362 T HA 0.173 4.608 4.350 0.141 0.000 0.302 362 T C 0.426 175.209 174.700 0.138 0.000 1.045 362 T CA -0.627 61.519 62.100 0.077 0.000 1.114 362 T CB 1.680 70.587 68.868 0.065 0.000 0.965 362 T HN -0.206 nan 8.240 nan 0.000 0.540 363 Q N 1.925 121.798 119.800 0.122 0.000 2.235 363 Q HA 0.313 4.738 4.340 0.141 0.000 0.256 363 Q C -1.848 174.263 176.000 0.186 0.000 0.951 363 Q CA -2.238 53.658 55.803 0.155 0.000 0.890 363 Q CB 1.573 30.346 28.738 0.058 0.000 1.279 363 Q HN 0.539 nan 8.270 nan 0.000 0.444 364 P HA 0.026 nan 4.420 nan 0.000 0.241 364 P C 0.896 178.248 177.300 0.086 0.000 1.191 364 P CA 0.327 63.583 63.100 0.261 0.000 0.771 364 P CB 0.050 31.906 31.700 0.260 0.000 0.929 365 F N 1.689 121.686 119.950 0.078 0.000 2.091 365 F HA -0.251 4.362 4.527 0.143 0.000 0.299 365 F C 2.291 178.065 175.800 -0.043 0.000 1.103 365 F CA 1.643 59.680 58.000 0.062 0.000 1.228 365 F CB -0.037 39.059 39.000 0.159 0.000 0.984 365 F HN -0.226 nan 8.300 nan 0.000 0.477 366 K N -0.277 120.319 120.400 0.328 0.000 2.020 366 K HA -0.307 4.098 4.320 0.141 0.000 0.212 366 K C 2.225 178.885 176.600 0.099 0.000 1.050 366 K CA 2.266 58.690 56.287 0.229 0.000 0.929 366 K CB -0.782 31.823 32.500 0.174 0.000 0.714 366 K HN 0.578 nan 8.250 nan 0.000 0.443 367 Y N -0.067 120.208 120.300 -0.042 0.000 2.373 367 Y HA 0.002 4.637 4.550 0.140 0.000 0.293 367 Y C 1.782 177.581 175.900 -0.168 0.000 1.129 367 Y CA 0.466 58.515 58.100 -0.084 0.000 1.226 367 Y CB -0.101 38.315 38.460 -0.074 0.000 1.000 367 Y HN -0.060 nan 8.280 nan 0.000 0.549 368 R N 1.194 121.104 120.500 -0.984 0.000 2.092 368 R HA -0.034 4.391 4.340 0.141 0.000 0.231 368 R C 2.534 178.522 176.300 -0.518 0.000 1.119 368 R CA 1.217 56.678 56.100 -1.065 0.000 0.970 368 R CB -1.131 28.271 30.300 -1.497 0.000 0.864 368 R HN 0.566 nan 8.270 nan 0.000 0.440 369 A N 1.182 123.789 122.820 -0.356 0.000 1.933 369 A HA -0.187 4.217 4.320 0.141 0.000 0.218 369 A C 2.152 179.810 177.584 0.124 0.000 1.175 369 A CA 1.176 53.200 52.037 -0.021 0.000 0.628 369 A CB -0.320 18.753 19.000 0.123 0.000 0.814 369 A HN 0.358 nan 8.150 nan 0.000 0.444 370 Q N -0.379 119.428 119.800 0.012 0.000 2.046 370 Q HA -0.079 4.345 4.340 0.141 0.000 0.200 370 Q C 2.093 178.078 176.000 -0.025 0.000 0.975 370 Q CA 1.422 57.219 55.803 -0.011 0.000 0.836 370 Q CB -0.343 28.382 28.738 -0.023 0.000 0.896 370 Q HN 0.666 nan 8.270 nan 0.000 0.428 371 L N 0.054 121.259 121.223 -0.030 0.000 2.042 371 L HA -0.201 4.224 4.340 0.141 0.000 0.210 371 L C 2.338 179.280 176.870 0.120 0.000 1.076 371 L CA 1.125 56.003 54.840 0.064 0.000 0.749 371 L CB -0.341 41.633 42.059 -0.141 0.000 0.893 371 L HN 0.357 nan 8.230 nan 0.000 0.432 372 M N -0.905 118.754 119.600 0.099 0.000 2.630 372 M HA -0.053 4.512 4.480 0.141 0.000 0.254 372 M C 1.402 177.787 176.300 0.142 0.000 1.092 372 M CA 0.958 56.403 55.300 0.242 0.000 1.087 372 M CB -0.137 32.655 32.600 0.320 0.000 1.453 372 M HN 0.292 nan 8.290 nan 0.000 0.509 373 S N -1.563 114.059 115.700 -0.130 0.000 2.663 373 S HA 0.419 4.974 4.470 0.141 0.000 0.243 373 S C 1.115 175.624 174.600 -0.151 0.000 1.009 373 S CA 0.032 57.977 58.200 -0.424 0.000 0.988 373 S CB 0.331 62.939 63.200 -0.988 0.000 0.896 373 S HN 0.590 nan 8.310 nan 0.000 0.502 374 G N 0.969 109.748 108.800 -0.035 0.000 2.221 374 G HA2 -0.222 3.823 3.960 0.141 0.000 0.265 374 G HA3 -0.222 3.823 3.960 0.141 0.000 0.265 374 G C -0.111 174.703 174.900 -0.143 0.000 1.041 374 G CA 0.126 45.228 45.100 0.004 0.000 0.807 374 G HN 0.775 nan 8.290 nan 0.000 0.502 375 V N 1.289 121.034 119.914 -0.281 0.000 2.364 375 V HA 0.369 4.574 4.120 0.141 0.000 0.272 375 V C -1.499 174.081 176.094 -0.857 0.000 1.036 375 V CA -1.693 60.232 62.300 -0.624 0.000 0.880 375 V CB 1.571 33.171 31.823 -0.371 0.000 0.991 375 V HN 0.125 nan 8.190 nan 0.000 0.460 376 P HA 0.195 nan 4.420 nan 0.000 0.266 376 P C -0.754 176.059 177.300 -0.812 0.000 1.195 376 P CA 0.117 62.206 63.100 -1.684 0.000 0.768 376 P CB 0.400 31.510 31.700 -0.984 0.000 0.838 377 N N 0.626 119.018 118.700 -0.512 0.000 2.961 377 N HA 0.279 5.103 4.740 0.141 0.000 0.245 377 N C -0.783 174.841 175.510 0.190 0.000 1.404 377 N CA -0.860 52.149 53.050 -0.069 0.000 0.880 377 N CB 0.450 38.925 38.487 -0.020 0.000 1.461 377 N HN 0.038 nan 8.380 nan 0.000 0.510 378 L N -0.323 121.011 121.223 0.184 0.000 2.769 378 L HA 0.329 4.754 4.340 0.141 0.000 0.240 378 L C 1.824 178.853 176.870 0.264 0.000 1.163 378 L CA -0.234 54.802 54.840 0.327 0.000 0.962 378 L CB -0.042 42.151 42.059 0.223 0.000 1.258 378 L HN 0.671 nan 8.230 nan 0.000 0.513 379 Q N 1.717 121.556 119.800 0.066 0.000 2.112 379 Q HA -0.256 4.169 4.340 0.141 0.000 0.206 379 Q C 1.814 177.729 176.000 -0.142 0.000 0.987 379 Q CA 1.862 57.602 55.803 -0.106 0.000 0.858 379 Q CB -0.025 28.428 28.738 -0.475 0.000 0.905 379 Q HN 0.464 nan 8.270 nan 0.000 0.420 380 E N -1.211 118.827 120.200 -0.269 0.000 2.516 380 E HA -0.109 4.325 4.350 0.141 0.000 0.199 380 E C 0.924 177.312 176.600 -0.355 0.000 1.069 380 E CA -0.066 56.150 56.400 -0.306 0.000 0.876 380 E CB -0.126 29.460 29.700 -0.189 0.000 0.843 380 E HN 0.403 nan 8.360 nan 0.000 0.530 381 F N 0.093 119.862 119.950 -0.300 0.000 2.408 381 F HA -0.083 4.529 4.527 0.142 0.000 0.300 381 F C 2.289 177.779 175.800 -0.516 0.000 1.090 381 F CA 0.967 58.694 58.000 -0.455 0.000 1.427 381 F CB -0.204 38.670 39.000 -0.210 0.000 1.070 381 F HN 0.107 nan 8.300 nan 0.000 0.549 382 G N 0.030 108.677 108.800 -0.254 0.000 2.462 382 G HA2 -0.235 3.810 3.960 0.141 0.000 0.220 382 G HA3 -0.235 3.810 3.960 0.141 0.000 0.220 382 G C 1.727 176.482 174.900 -0.243 0.000 1.121 382 G CA 0.650 45.543 45.100 -0.344 0.000 0.758 382 G HN 0.363 nan 8.290 nan 0.000 0.559 383 L N -0.558 120.432 121.223 -0.388 0.000 2.127 383 L HA -0.106 4.318 4.340 0.141 0.000 0.211 383 L C 2.325 179.127 176.870 -0.113 0.000 1.089 383 L CA 0.664 55.295 54.840 -0.349 0.000 0.757 383 L CB -0.404 41.309 42.059 -0.577 0.000 0.899 383 L HN 0.201 nan 8.230 nan 0.000 0.434 384 Y N -0.785 119.423 120.300 -0.154 0.000 2.616 384 Y HA -0.045 4.588 4.550 0.140 0.000 0.296 384 Y C 1.969 177.799 175.900 -0.117 0.000 1.154 384 Y CA 0.065 58.070 58.100 -0.157 0.000 1.325 384 Y CB -0.803 37.559 38.460 -0.164 0.000 1.007 384 Y HN 0.272 nan 8.280 nan 0.000 0.542 385 N N -1.373 117.350 118.700 0.038 0.000 2.236 385 N HA -0.096 4.729 4.740 0.141 0.000 0.196 385 N C 1.675 177.197 175.510 0.020 0.000 1.114 385 N CA -0.042 53.001 53.050 -0.011 0.000 0.859 385 N CB -0.395 38.048 38.487 -0.074 0.000 0.982 385 N HN 0.498 nan 8.380 nan 0.000 0.493 386 W N 2.051 123.303 121.300 -0.081 0.000 2.335 386 W HA -0.147 4.599 4.660 0.142 0.000 0.311 386 W C 0.964 177.461 176.519 -0.037 0.000 1.213 386 W CA 1.249 58.560 57.345 -0.057 0.000 1.274 386 W CB 0.182 29.599 29.460 -0.073 0.000 1.148 386 W HN 0.052 nan 8.180 nan 0.000 0.498 387 R N -0.947 119.446 120.500 -0.177 0.000 2.369 387 R HA 0.204 4.629 4.340 0.141 0.000 0.210 387 R C 0.985 177.192 176.300 -0.155 0.000 0.881 387 R CA 0.516 56.471 56.100 -0.242 0.000 1.031 387 R CB 0.575 30.798 30.300 -0.128 0.000 1.184 387 R HN 0.196 nan 8.270 nan 0.000 0.581 388 G N -0.091 108.644 108.800 -0.109 0.000 2.697 388 G HA2 -0.150 3.895 3.960 0.141 0.000 0.240 388 G HA3 -0.150 3.895 3.960 0.141 0.000 0.240 388 G C 0.622 175.428 174.900 -0.157 0.000 1.346 388 G CA -0.070 44.961 45.100 -0.114 0.000 0.887 388 G HN 0.611 nan 8.290 nan 0.000 0.569 389 G N -1.982 106.727 108.800 -0.151 0.000 2.179 389 G HA2 0.347 4.392 3.960 0.141 0.000 0.260 389 G HA3 0.347 4.392 3.960 0.141 0.000 0.260 389 G C 1.911 176.666 174.900 -0.241 0.000 0.977 389 G CA 0.966 45.963 45.100 -0.171 0.000 0.641 389 G HN 3.118 nan 8.290 nan 0.000 0.533 390 G N -1.214 107.417 108.800 -0.280 0.000 2.143 390 G HA2 0.236 4.281 3.960 0.141 0.000 0.248 390 G HA3 0.236 4.281 3.960 0.141 0.000 0.248 390 G C 1.017 175.614 174.900 -0.506 0.000 0.991 390 G CA 1.053 45.946 45.100 -0.346 0.000 0.689 390 G HN 2.163 nan 8.290 nan 0.000 0.522 391 G N -0.732 107.615 108.800 -0.755 0.000 2.370 391 G HA2 0.678 4.722 3.960 0.141 0.000 0.317 391 G HA3 0.678 4.722 3.960 0.141 0.000 0.317 391 G C -0.414 173.958 174.900 -0.880 0.000 1.162 391 G CA 0.582 44.867 45.100 -1.358 0.000 0.922 391 G HN 1.249 nan 8.290 nan 0.000 0.454 392 S N 2.048 117.436 115.700 -0.519 0.000 2.626 392 S HA 0.625 5.180 4.470 0.141 0.000 0.275 392 S C -0.719 173.628 174.600 -0.422 0.000 1.175 392 S CA -0.657 57.271 58.200 -0.453 0.000 0.982 392 S CB 0.736 63.519 63.200 -0.695 0.000 1.093 392 S HN 0.531 nan 8.310 nan 0.000 0.472 393 M N 3.787 123.155 119.600 -0.386 0.000 2.327 393 M HA 0.434 4.999 4.480 0.141 0.000 0.298 393 M C -1.663 174.432 176.300 -0.342 0.000 1.065 393 M CA -0.288 54.761 55.300 -0.417 0.000 0.916 393 M CB 2.029 34.339 32.600 -0.482 0.000 1.630 393 M HN 0.645 nan 8.290 nan 0.000 0.442 394 W N 2.950 124.178 121.300 -0.121 0.000 2.311 394 W HA 0.334 5.082 4.660 0.147 0.000 0.310 394 W C -0.550 176.164 176.519 0.324 0.000 1.274 394 W CA -0.261 57.087 57.345 0.006 0.000 1.215 394 W CB 0.451 29.722 29.460 -0.315 0.000 1.227 394 W HN 0.376 nan 8.180 nan 0.000 0.523 395 F N 4.347 124.526 119.950 0.382 0.000 2.361 395 F HA 0.609 5.223 4.527 0.146 0.000 0.364 395 F C -0.051 175.798 175.800 0.082 0.000 1.117 395 F CA -1.472 56.577 58.000 0.081 0.000 1.071 395 F CB 0.656 39.484 39.000 -0.287 0.000 1.188 395 F HN 0.341 nan 8.300 nan 0.000 0.464 396 A N 8.685 131.321 122.820 -0.306 0.000 3.105 396 A HA 0.474 4.878 4.320 0.141 0.000 0.336 396 A C -2.821 174.645 177.584 -0.196 0.000 1.042 396 A CA -1.450 50.534 52.037 -0.089 0.000 0.851 396 A CB -0.555 18.718 19.000 0.455 0.000 1.068 396 A HN 0.459 nan 8.150 nan 0.000 0.477 397 P HA 0.193 nan 4.420 nan 0.000 0.271 397 P C 0.050 177.318 177.300 -0.053 0.000 1.218 397 P CA 0.229 63.150 63.100 -0.298 0.000 0.780 397 P CB 1.305 32.789 31.700 -0.359 0.000 0.901 398 V N 2.039 121.956 119.914 0.003 0.000 2.607 398 V HA 0.384 4.588 4.120 0.141 0.000 0.289 398 V C 0.851 176.941 176.094 -0.007 0.000 1.053 398 V CA 0.394 62.678 62.300 -0.026 0.000 0.996 398 V CB 1.026 32.852 31.823 0.004 0.000 0.995 398 V HN 0.720 nan 8.190 nan 0.000 0.476 399 S N 2.326 118.014 115.700 -0.019 0.000 2.564 399 S HA 0.435 4.989 4.470 0.141 0.000 0.274 399 S C -0.663 173.914 174.600 -0.038 0.000 1.124 399 S CA -0.783 57.390 58.200 -0.045 0.000 0.869 399 S CB 1.638 64.824 63.200 -0.023 0.000 1.105 399 S HN 0.801 nan 8.310 nan 0.000 0.472 400 E N 1.374 121.554 120.200 -0.032 0.000 2.415 400 E HA 0.269 4.704 4.350 0.141 0.000 0.262 400 E C -0.030 176.513 176.600 -0.095 0.000 1.038 400 E CA 0.020 56.394 56.400 -0.043 0.000 0.921 400 E CB 0.587 30.269 29.700 -0.030 0.000 0.950 400 E HN 0.632 nan 8.360 nan 0.000 0.438 401 A N 4.441 127.202 122.820 -0.097 0.000 3.077 401 A HA 0.078 4.483 4.320 0.141 0.000 0.255 401 A C 0.239 177.730 177.584 -0.155 0.000 1.728 401 A CA 0.118 52.068 52.037 -0.145 0.000 1.383 401 A CB -0.375 18.561 19.000 -0.106 0.000 1.097 401 A HN 0.440 nan 8.150 nan 0.000 0.634 402 R N 0.268 120.665 120.500 -0.171 0.000 2.534 402 R HA 0.458 4.882 4.340 0.141 0.000 0.301 402 R C 1.233 177.405 176.300 -0.214 0.000 0.961 402 R CA 0.086 56.094 56.100 -0.154 0.000 0.871 402 R CB 1.155 31.396 30.300 -0.098 0.000 1.170 402 R HN 0.368 nan 8.270 nan 0.000 0.446 403 G N 1.319 109.988 108.800 -0.218 0.000 2.476 403 G HA2 -0.346 3.698 3.960 0.141 0.000 0.218 403 G HA3 -0.346 3.698 3.960 0.141 0.000 0.218 403 G C 1.243 176.013 174.900 -0.216 0.000 1.164 403 G CA 1.226 46.169 45.100 -0.262 0.000 0.768 403 G HN 0.717 nan 8.290 nan 0.000 0.560 404 S N 0.397 116.013 115.700 -0.139 0.000 2.399 404 S HA -0.075 4.480 4.470 0.141 0.000 0.231 404 S C 1.989 176.542 174.600 -0.078 0.000 1.022 404 S CA 1.628 59.772 58.200 -0.092 0.000 0.983 404 S CB -0.199 62.966 63.200 -0.058 0.000 0.803 404 S HN 0.375 nan 8.310 nan 0.000 0.480 405 E N 0.876 121.022 120.200 -0.090 0.000 2.072 405 E HA -0.035 4.400 4.350 0.141 0.000 0.191 405 E C 2.399 178.932 176.600 -0.112 0.000 0.985 405 E CA 1.070 57.434 56.400 -0.059 0.000 0.801 405 E CB -0.762 28.905 29.700 -0.054 0.000 0.750 405 E HN 0.619 nan 8.360 nan 0.000 0.452 406 C N 1.206 120.360 119.300 -0.243 0.000 2.429 406 C HA -0.078 4.466 4.460 0.141 0.000 0.277 406 C C 2.717 177.623 174.990 -0.141 0.000 1.262 406 C CA 0.705 59.502 59.018 -0.368 0.000 1.733 406 C CB -0.640 26.501 27.740 -0.997 0.000 2.010 406 C HN 0.448 nan 8.230 nan 0.000 0.483 407 K N 1.482 121.793 120.400 -0.148 0.000 2.026 407 K HA -0.230 4.174 4.320 0.141 0.000 0.208 407 K C 2.180 178.800 176.600 0.033 0.000 1.048 407 K CA 1.681 57.947 56.287 -0.034 0.000 0.929 407 K CB -0.281 32.187 32.500 -0.053 0.000 0.713 407 K HN 0.457 nan 8.250 nan 0.000 0.439 408 K N 0.553 120.964 120.400 0.018 0.000 2.032 408 K HA -0.203 4.201 4.320 0.141 0.000 0.209 408 K C 2.193 178.836 176.600 0.071 0.000 1.048 408 K CA 1.817 58.128 56.287 0.041 0.000 0.927 408 K CB -0.002 32.533 32.500 0.059 0.000 0.712 408 K HN 0.273 nan 8.250 nan 0.000 0.441 409 Q N -0.349 119.518 119.800 0.111 0.000 2.079 409 Q HA -0.127 4.298 4.340 0.141 0.000 0.200 409 Q C 2.170 178.471 176.000 0.501 0.000 0.974 409 Q CA 1.339 57.302 55.803 0.267 0.000 0.840 409 Q CB -0.133 28.868 28.738 0.437 0.000 0.898 409 Q HN 0.439 nan 8.270 nan 0.000 0.430 410 A N 1.222 124.308 122.820 0.444 0.000 1.902 410 A HA -0.145 4.260 4.320 0.141 0.000 0.217 410 A C 2.295 179.847 177.584 -0.053 0.000 1.181 410 A CA 1.697 53.909 52.037 0.292 0.000 0.623 410 A CB -0.697 18.527 19.000 0.373 0.000 0.818 410 A HN 0.400 nan 8.150 nan 0.000 0.443 411 A N -0.820 122.010 122.820 0.017 0.000 1.930 411 A HA -0.062 4.343 4.320 0.141 0.000 0.217 411 A C 2.260 179.827 177.584 -0.028 0.000 1.175 411 A CA 1.838 53.848 52.037 -0.046 0.000 0.627 411 A CB -0.494 18.500 19.000 -0.010 0.000 0.815 411 A HN 0.631 nan 8.150 nan 0.000 0.443 412 M N -0.243 119.379 119.600 0.036 0.000 2.086 412 M HA -0.079 4.485 4.480 0.141 0.000 0.261 412 M C 2.219 178.628 176.300 0.182 0.000 1.067 412 M CA 1.784 57.111 55.300 0.046 0.000 1.116 412 M CB -0.207 32.322 32.600 -0.118 0.000 1.348 412 M HN 0.374 nan 8.290 nan 0.000 0.407 413 A N 0.290 123.322 122.820 0.353 0.000 1.902 413 A HA -0.206 4.198 4.320 0.141 0.000 0.217 413 A C 2.174 179.831 177.584 0.122 0.000 1.181 413 A CA 2.017 54.266 52.037 0.354 0.000 0.623 413 A CB -0.785 18.516 19.000 0.502 0.000 0.818 413 A HN 0.619 nan 8.150 nan 0.000 0.443 414 K N -0.380 119.956 120.400 -0.106 0.000 2.057 414 K HA -0.187 4.218 4.320 0.141 0.000 0.207 414 K C 2.349 178.739 176.600 -0.351 0.000 1.049 414 K CA 1.529 57.617 56.287 -0.330 0.000 0.931 414 K CB -0.210 31.983 32.500 -0.512 0.000 0.714 414 K HN 0.454 nan 8.250 nan 0.000 0.440 415 R N 0.340 120.738 120.500 -0.171 0.000 2.073 415 R HA -0.121 4.304 4.340 0.141 0.000 0.234 415 R C 2.072 178.375 176.300 0.006 0.000 1.134 415 R CA 1.704 57.752 56.100 -0.087 0.000 0.952 415 R CB -0.232 30.049 30.300 -0.032 0.000 0.850 415 R HN 0.075 nan 8.270 nan 0.000 0.433 416 V N 1.336 121.286 119.914 0.059 0.000 2.358 416 V HA -0.233 3.972 4.120 0.141 0.000 0.246 416 V C 2.399 178.618 176.094 0.210 0.000 1.047 416 V CA 1.632 64.016 62.300 0.141 0.000 1.035 416 V CB -0.399 31.489 31.823 0.109 0.000 0.658 416 V HN 0.315 nan 8.190 nan 0.000 0.452 417 L N -0.791 120.518 121.223 0.143 0.000 2.017 417 L HA -0.212 4.212 4.340 0.141 0.000 0.208 417 L C 2.525 179.580 176.870 0.309 0.000 1.073 417 L CA 1.943 56.911 54.840 0.214 0.000 0.745 417 L CB -0.802 41.385 42.059 0.214 0.000 0.894 417 L HN 0.426 nan 8.230 nan 0.000 0.432 418 H N -0.585 118.508 119.070 0.038 0.000 2.387 418 H HA -0.217 4.424 4.556 0.141 0.000 0.299 418 H C 2.253 177.573 175.328 -0.013 0.000 1.090 418 H CA 1.200 57.187 56.048 -0.102 0.000 1.332 418 H CB 0.114 29.616 29.762 -0.434 0.000 1.386 418 H HN 0.257 nan 8.280 nan 0.000 0.516 419 K N 0.936 121.405 120.400 0.116 0.000 2.113 419 K HA -0.196 4.208 4.320 0.141 0.000 0.208 419 K C 0.638 177.126 176.600 -0.186 0.000 1.047 419 K CA 1.505 57.756 56.287 -0.060 0.000 0.928 419 K CB -0.005 32.424 32.500 -0.119 0.000 0.716 419 K HN 0.337 nan 8.250 nan 0.000 0.446 420 Y N -0.311 120.038 120.300 0.083 0.000 2.532 420 Y HA 0.233 4.868 4.550 0.142 0.000 0.283 420 Y C 1.103 177.060 175.900 0.096 0.000 1.181 420 Y CA 0.259 58.401 58.100 0.070 0.000 1.256 420 Y CB 0.932 39.416 38.460 0.039 0.000 1.112 420 Y HN 0.332 nan 8.280 nan 0.000 0.521 421 G N 0.558 109.492 108.800 0.224 0.000 2.153 421 G HA2 -0.274 3.770 3.960 0.141 0.000 0.252 421 G HA3 -0.274 3.770 3.960 0.141 0.000 0.252 421 G C -0.165 174.877 174.900 0.237 0.000 0.994 421 G CA 0.305 45.533 45.100 0.215 0.000 0.698 421 G HN 0.312 nan 8.290 nan 0.000 0.521 422 L N -0.650 120.746 121.223 0.288 0.000 2.286 422 L HA 0.664 5.088 4.340 0.141 0.000 0.265 422 L C -0.253 176.846 176.870 0.381 0.000 1.012 422 L CA -1.316 53.699 54.840 0.291 0.000 0.818 422 L CB 1.195 43.396 42.059 0.237 0.000 1.337 422 L HN -0.088 nan 8.230 nan 0.000 0.438 423 D N -0.524 120.092 120.400 0.359 0.000 2.217 423 D HA 0.179 4.904 4.640 0.141 0.000 0.248 423 D C -1.141 175.349 176.300 0.317 0.000 1.008 423 D CA -0.162 54.074 54.000 0.395 0.000 0.914 423 D CB 1.853 42.878 40.800 0.374 0.000 1.182 423 D HN 0.315 nan 8.370 nan 0.000 0.451 424 Y N 1.492 121.906 120.300 0.191 0.000 2.504 424 Y HA 0.330 4.964 4.550 0.140 0.000 0.351 424 Y C -0.900 175.049 175.900 0.081 0.000 0.988 424 Y CA -0.202 57.965 58.100 0.112 0.000 1.239 424 Y CB 0.353 38.850 38.460 0.062 0.000 1.128 424 Y HN -0.034 nan 8.280 nan 0.000 0.525 425 V N 6.652 126.422 119.914 -0.240 0.000 2.380 425 V HA 0.836 5.041 4.120 0.141 0.000 0.286 425 V C -0.428 175.634 176.094 -0.054 0.000 1.015 425 V CA -0.254 61.936 62.300 -0.183 0.000 0.834 425 V CB 0.610 32.322 31.823 -0.186 0.000 1.009 425 V HN 0.900 nan 8.190 nan 0.000 0.428 426 A N 4.619 127.418 122.820 -0.035 0.000 2.610 426 A HA 0.996 5.401 4.320 0.141 0.000 0.291 426 A C -1.069 176.472 177.584 -0.072 0.000 1.086 426 A CA -0.650 51.397 52.037 0.017 0.000 0.677 426 A CB 2.163 20.830 19.000 -0.554 0.000 1.278 426 A HN 0.881 nan 8.150 nan 0.000 0.414 427 E N 0.005 119.999 120.200 -0.342 0.000 2.372 427 E HA 0.646 5.081 4.350 0.141 0.000 0.279 427 E C -1.904 174.488 176.600 -0.348 0.000 0.946 427 E CA -0.682 55.465 56.400 -0.422 0.000 0.769 427 E CB 1.369 30.491 29.700 -0.963 0.000 1.230 427 E HN 0.336 nan 8.360 nan 0.000 0.442 428 F N 1.928 121.846 119.950 -0.054 0.000 2.411 428 F HA 0.411 5.021 4.527 0.138 0.000 0.355 428 F C 0.182 175.932 175.800 -0.085 0.000 1.117 428 F CA -0.646 57.306 58.000 -0.080 0.000 1.139 428 F CB 0.985 39.872 39.000 -0.188 0.000 1.120 428 F HN 0.323 nan 8.300 nan 0.000 0.493 429 I N 4.663 125.289 120.570 0.093 0.000 2.304 429 I HA 0.248 4.503 4.170 0.141 0.000 0.291 429 I C -0.737 175.420 176.117 0.067 0.000 1.018 429 I CA -0.756 60.569 61.300 0.040 0.000 1.260 429 I CB 1.027 38.984 38.000 -0.073 0.000 1.390 429 I HN 0.186 nan 8.210 nan 0.000 0.475 430 V N 6.708 126.649 119.914 0.046 0.000 2.334 430 V HA 0.486 4.690 4.120 0.141 0.000 0.267 430 V C 0.725 176.828 176.094 0.015 0.000 1.040 430 V CA -0.437 61.879 62.300 0.027 0.000 0.866 430 V CB 0.769 32.597 31.823 0.008 0.000 1.019 430 V HN 0.847 nan 8.190 nan 0.000 0.468 431 A N 6.929 129.757 122.820 0.014 0.000 2.246 431 A HA 0.721 5.126 4.320 0.141 0.000 0.291 431 A C -1.463 176.119 177.584 -0.004 0.000 1.103 431 A CA -1.468 50.572 52.037 0.005 0.000 0.844 431 A CB 0.329 19.334 19.000 0.009 0.000 1.136 431 A HN 0.605 nan 8.150 nan 0.000 0.500 432 P HA -0.063 nan 4.420 nan 0.000 0.217 432 P C 1.044 178.332 177.300 -0.019 0.000 1.150 432 P CA 1.471 64.568 63.100 -0.006 0.000 0.832 432 P CB 0.151 31.851 31.700 -0.000 0.000 0.787 433 R N -1.504 118.984 120.500 -0.020 0.000 2.316 433 R HA 0.156 4.581 4.340 0.141 0.000 0.201 433 R C 0.170 176.448 176.300 -0.036 0.000 0.888 433 R CA 0.224 56.308 56.100 -0.027 0.000 1.041 433 R CB 0.130 30.420 30.300 -0.017 0.000 1.115 433 R HN 0.347 nan 8.270 nan 0.000 0.559 434 D N -0.602 119.777 120.400 -0.035 0.000 2.419 434 D HA 0.328 5.053 4.640 0.141 0.000 0.234 434 D C -0.334 175.945 176.300 -0.035 0.000 1.014 434 D CA -0.705 53.265 54.000 -0.049 0.000 0.919 434 D CB 1.235 41.988 40.800 -0.078 0.000 1.366 434 D HN -0.319 nan 8.370 nan 0.000 0.490 435 M N 0.954 120.536 119.600 -0.029 0.000 2.456 435 M HA 0.296 4.860 4.480 0.141 0.000 0.324 435 M C -1.116 175.187 176.300 0.006 0.000 1.124 435 M CA -0.597 54.736 55.300 0.055 0.000 0.959 435 M CB 1.331 34.038 32.600 0.179 0.000 1.692 435 M HN 0.535 nan 8.290 nan 0.000 0.444 436 H N 0.782 119.812 119.070 -0.067 0.000 2.705 436 H HA 0.224 4.859 4.556 0.133 0.000 0.291 436 H C -0.411 174.911 175.328 -0.010 0.000 1.085 436 H CA 0.119 56.073 56.048 -0.157 0.000 1.357 436 H CB 0.105 29.641 29.762 -0.378 0.000 1.419 436 H HN 0.509 nan 8.280 nan 0.000 0.462 437 H N 4.586 123.646 119.070 -0.017 0.000 2.908 437 H HA 0.285 4.925 4.556 0.139 0.000 0.269 437 H C -0.777 174.471 175.328 -0.133 0.000 1.303 437 H CA -0.815 55.130 56.048 -0.171 0.000 1.341 437 H CB 0.152 29.860 29.762 -0.091 0.000 1.519 437 H HN 0.339 nan 8.280 nan 0.000 0.505 438 V N 7.996 127.915 119.914 0.009 0.000 2.385 438 V HA 0.157 4.362 4.120 0.141 0.000 0.269 438 V C 0.302 176.525 176.094 0.216 0.000 1.043 438 V CA -0.289 62.078 62.300 0.112 0.000 0.906 438 V CB 0.761 32.631 31.823 0.078 0.000 0.995 438 V HN 0.647 nan 8.190 nan 0.000 0.467 439 I N 3.947 124.672 120.570 0.257 0.000 2.389 439 I HA 0.356 4.611 4.170 0.141 0.000 0.288 439 I C -0.387 175.965 176.117 0.392 0.000 0.999 439 I CA -0.427 61.015 61.300 0.237 0.000 1.129 439 I CB 1.807 39.855 38.000 0.081 0.000 1.288 439 I HN 0.446 nan 8.210 nan 0.000 0.444 440 D N 6.521 127.103 120.400 0.302 0.000 2.380 440 D HA 0.191 4.916 4.640 0.141 0.000 0.230 440 D C -0.528 175.731 176.300 -0.069 0.000 1.154 440 D CA -0.158 53.796 54.000 -0.076 0.000 0.859 440 D CB 1.313 41.931 40.800 -0.303 0.000 1.045 440 D HN 0.089 nan 8.370 nan 0.000 0.495 441 V N 6.046 125.933 119.914 -0.044 0.000 2.356 441 V HA 0.204 4.408 4.120 0.141 0.000 0.258 441 V C 0.470 176.597 176.094 0.055 0.000 1.065 441 V CA -0.387 61.947 62.300 0.058 0.000 0.935 441 V CB 0.219 32.131 31.823 0.147 0.000 1.061 441 V HN 0.389 nan 8.190 nan 0.000 0.484 442 L N 7.145 128.426 121.223 0.097 0.000 2.317 442 L HA 0.738 5.163 4.340 0.141 0.000 0.281 442 L C -0.496 176.497 176.870 0.205 0.000 1.024 442 L CA -0.615 54.273 54.840 0.079 0.000 0.810 442 L CB 1.430 43.539 42.059 0.083 0.000 1.240 442 L HN 0.750 nan 8.230 nan 0.000 0.427 443 Y N -0.332 119.945 120.300 -0.037 0.000 2.689 443 Y HA 0.437 5.071 4.550 0.140 0.000 0.333 443 Y C -1.306 174.563 175.900 -0.052 0.000 1.208 443 Y CA -1.774 56.312 58.100 -0.024 0.000 1.055 443 Y CB 0.950 39.399 38.460 -0.019 0.000 1.304 443 Y HN 0.418 nan 8.280 nan 0.000 0.455 444 D N 1.566 121.950 120.400 -0.027 0.000 2.393 444 D HA 0.179 4.903 4.640 0.141 0.000 0.232 444 D C 0.832 177.111 176.300 -0.035 0.000 1.192 444 D CA -0.156 53.780 54.000 -0.106 0.000 0.882 444 D CB 0.806 41.588 40.800 -0.031 0.000 1.038 444 D HN 0.749 nan 8.370 nan 0.000 0.499 445 R N 1.980 122.338 120.500 -0.237 0.000 2.285 445 R HA -0.084 4.340 4.340 0.141 0.000 0.213 445 R C 1.455 177.757 176.300 0.003 0.000 1.068 445 R CA 1.387 57.462 56.100 -0.043 0.000 1.004 445 R CB 0.101 30.281 30.300 -0.199 0.000 0.873 445 R HN 0.455 nan 8.270 nan 0.000 0.467 446 T N -2.337 112.196 114.554 -0.035 0.000 3.100 446 T HA 0.006 4.441 4.350 0.141 0.000 0.253 446 T C 0.541 175.244 174.700 0.004 0.000 1.118 446 T CA -0.185 61.903 62.100 -0.020 0.000 1.058 446 T CB -0.081 68.763 68.868 -0.040 0.000 0.953 446 T HN -0.008 nan 8.240 nan 0.000 0.515 447 N N 2.062 120.778 118.700 0.028 0.000 2.485 447 N HA 0.321 5.145 4.740 0.141 0.000 0.243 447 N C -2.333 173.209 175.510 0.055 0.000 0.987 447 N CA -2.413 50.658 53.050 0.036 0.000 0.940 447 N CB 2.089 40.600 38.487 0.039 0.000 1.122 447 N HN -0.053 nan 8.380 nan 0.000 0.509 448 P HA -0.138 nan 4.420 nan 0.000 0.215 448 P C 1.089 178.411 177.300 0.036 0.000 1.153 448 P CA 0.899 64.020 63.100 0.035 0.000 0.853 448 P CB 0.431 32.143 31.700 0.021 0.000 0.788 449 E N 0.365 120.586 120.200 0.034 0.000 2.077 449 E HA -0.245 4.189 4.350 0.141 0.000 0.193 449 E C 1.980 178.607 176.600 0.047 0.000 0.989 449 E CA 1.415 57.837 56.400 0.036 0.000 0.800 449 E CB -0.243 29.476 29.700 0.031 0.000 0.746 449 E HN 0.276 nan 8.360 nan 0.000 0.452 450 E N -0.643 119.593 120.200 0.061 0.000 2.107 450 E HA -0.092 4.343 4.350 0.141 0.000 0.191 450 E C 1.862 178.491 176.600 0.049 0.000 0.982 450 E CA 1.422 57.871 56.400 0.081 0.000 0.809 450 E CB 0.074 29.844 29.700 0.118 0.000 0.756 450 E HN 0.146 nan 8.360 nan 0.000 0.459 451 T N 0.823 115.418 114.554 0.069 0.000 2.746 451 T HA -0.133 4.301 4.350 0.141 0.000 0.267 451 T C 1.630 176.257 174.700 -0.123 0.000 1.039 451 T CA 1.419 63.508 62.100 -0.019 0.000 1.142 451 T CB -0.088 68.842 68.868 0.104 0.000 0.866 451 T HN 0.157 nan 8.240 nan 0.000 0.444 452 K N 0.622 121.000 120.400 -0.036 0.000 2.097 452 K HA 0.017 4.421 4.320 0.141 0.000 0.205 452 K C 2.622 179.206 176.600 -0.026 0.000 1.050 452 K CA 0.904 57.176 56.287 -0.025 0.000 0.938 452 K CB -0.094 32.414 32.500 0.013 0.000 0.718 452 K HN 0.204 nan 8.250 nan 0.000 0.442 453 R N 0.358 120.862 120.500 0.007 0.000 2.081 453 R HA -0.093 4.331 4.340 0.141 0.000 0.235 453 R C 2.370 178.611 176.300 -0.099 0.000 1.131 453 R CA 1.264 57.411 56.100 0.078 0.000 0.960 453 R CB -0.306 30.090 30.300 0.161 0.000 0.856 453 R HN 0.186 nan 8.270 nan 0.000 0.436 454 A N 1.050 123.726 122.820 -0.240 0.000 1.902 454 A HA -0.222 4.182 4.320 0.141 0.000 0.217 454 A C 1.753 179.140 177.584 -0.329 0.000 1.181 454 A CA 1.859 53.644 52.037 -0.420 0.000 0.623 454 A CB -0.470 17.872 19.000 -1.098 0.000 0.818 454 A HN 0.240 nan 8.150 nan 0.000 0.443 455 D N -0.287 119.966 120.400 -0.246 0.000 2.117 455 D HA -0.022 4.702 4.640 0.141 0.000 0.197 455 D C 2.071 178.361 176.300 -0.017 0.000 0.987 455 D CA 1.560 55.534 54.000 -0.043 0.000 0.829 455 D CB -0.200 40.590 40.800 -0.016 0.000 0.961 455 D HN 0.331 nan 8.370 nan 0.000 0.460 456 A N -0.302 122.436 122.820 -0.136 0.000 1.930 456 A HA -0.153 4.252 4.320 0.141 0.000 0.217 456 A C 2.610 179.834 177.584 -0.600 0.000 1.175 456 A CA 1.516 53.425 52.037 -0.213 0.000 0.627 456 A CB -1.243 17.711 19.000 -0.076 0.000 0.815 456 A HN 0.506 nan 8.150 nan 0.000 0.443 457 C N -1.723 117.025 119.300 -0.919 0.000 2.429 457 C HA -0.096 4.449 4.460 0.141 0.000 0.277 457 C C 2.392 177.078 174.990 -0.506 0.000 1.262 457 C CA 1.237 59.637 59.018 -1.029 0.000 1.733 457 C CB -1.538 25.824 27.740 -0.629 0.000 2.010 457 C HN 0.616 nan 8.230 nan 0.000 0.483 458 F N 1.955 121.609 119.950 -0.493 0.000 2.134 458 F HA -0.068 4.543 4.527 0.139 0.000 0.299 458 F C 2.366 177.877 175.800 -0.482 0.000 1.097 458 F CA 2.040 59.705 58.000 -0.558 0.000 1.264 458 F CB -0.543 38.054 39.000 -0.671 0.000 1.001 458 F HN 0.315 nan 8.300 nan 0.000 0.479 459 N N 0.307 118.955 118.700 -0.086 0.000 2.120 459 N HA -0.233 4.592 4.740 0.141 0.000 0.188 459 N C 1.924 177.388 175.510 -0.076 0.000 1.024 459 N CA 1.614 54.691 53.050 0.046 0.000 0.852 459 N CB -0.409 38.180 38.487 0.171 0.000 1.003 459 N HN 0.488 nan 8.380 nan 0.000 0.424 460 E N 0.822 120.931 120.200 -0.153 0.000 2.106 460 E HA -0.056 4.378 4.350 0.141 0.000 0.192 460 E C 2.179 178.700 176.600 -0.131 0.000 0.984 460 E CA 0.355 56.707 56.400 -0.080 0.000 0.806 460 E CB 0.046 29.750 29.700 0.007 0.000 0.750 460 E HN 0.247 nan 8.360 nan 0.000 0.458 461 L N 0.486 121.479 121.223 -0.383 0.000 2.012 461 L HA -0.233 4.192 4.340 0.141 0.000 0.210 461 L C 2.537 179.198 176.870 -0.347 0.000 1.073 461 L CA 1.046 55.517 54.840 -0.615 0.000 0.748 461 L CB -0.374 40.694 42.059 -1.652 0.000 0.891 461 L HN 0.262 nan 8.230 nan 0.000 0.431 462 L N -0.604 120.415 121.223 -0.339 0.000 2.012 462 L HA -0.257 4.168 4.340 0.141 0.000 0.210 462 L C 2.320 179.278 176.870 0.148 0.000 1.073 462 L CA 1.240 56.108 54.840 0.046 0.000 0.748 462 L CB -0.660 41.420 42.059 0.034 0.000 0.891 462 L HN 0.303 nan 8.230 nan 0.000 0.431 463 D N -0.334 120.116 120.400 0.085 0.000 2.097 463 D HA -0.170 4.554 4.640 0.141 0.000 0.195 463 D C 2.207 178.578 176.300 0.119 0.000 0.989 463 D CA 1.060 55.120 54.000 0.099 0.000 0.827 463 D CB -0.150 40.693 40.800 0.073 0.000 0.966 463 D HN 0.266 nan 8.370 nan 0.000 0.456 464 E N -0.107 120.177 120.200 0.139 0.000 2.106 464 E HA -0.110 4.324 4.350 0.141 0.000 0.192 464 E C 2.154 178.843 176.600 0.148 0.000 0.984 464 E CA 0.421 56.898 56.400 0.127 0.000 0.806 464 E CB -0.337 29.442 29.700 0.131 0.000 0.750 464 E HN 0.323 nan 8.360 nan 0.000 0.458 465 F N 1.621 121.660 119.950 0.149 0.000 2.206 465 F HA -0.066 4.545 4.527 0.140 0.000 0.298 465 F C 2.332 178.210 175.800 0.130 0.000 1.090 465 F CA 0.954 59.116 58.000 0.270 0.000 1.323 465 F CB -0.244 39.020 39.000 0.441 0.000 1.028 465 F HN 0.026 nan 8.300 nan 0.000 0.492 466 E N 0.090 120.430 120.200 0.232 0.000 2.110 466 E HA -0.226 4.209 4.350 0.141 0.000 0.193 466 E C 2.012 178.598 176.600 -0.024 0.000 0.988 466 E CA 1.094 57.541 56.400 0.080 0.000 0.804 466 E CB -0.181 29.564 29.700 0.075 0.000 0.745 466 E HN 0.390 nan 8.360 nan 0.000 0.458 467 K N 0.481 120.870 120.400 -0.019 0.000 2.209 467 K HA -0.119 4.285 4.320 0.141 0.000 0.204 467 K C 1.276 177.782 176.600 -0.157 0.000 1.048 467 K CA 0.786 57.033 56.287 -0.066 0.000 0.940 467 K CB 0.162 32.639 32.500 -0.039 0.000 0.729 467 K HN 0.011 nan 8.250 nan 0.000 0.451 468 E N -0.546 119.492 120.200 -0.270 0.000 2.465 468 E HA 0.072 4.507 4.350 0.141 0.000 0.195 468 E C 0.549 176.673 176.600 -0.794 0.000 1.028 468 E CA 0.158 56.248 56.400 -0.517 0.000 0.899 468 E CB 1.019 30.351 29.700 -0.615 0.000 1.032 468 E HN 0.420 nan 8.360 nan 0.000 0.468 469 G N 1.238 109.765 108.800 -0.455 0.000 2.147 469 G HA2 -0.297 3.748 3.960 0.141 0.000 0.244 469 G HA3 -0.297 3.748 3.960 0.141 0.000 0.244 469 G C -0.179 174.589 174.900 -0.221 0.000 1.005 469 G CA 0.125 45.030 45.100 -0.326 0.000 0.713 469 G HN 0.310 nan 8.290 nan 0.000 0.515 470 Y N -0.243 120.084 120.300 0.045 0.000 2.409 470 Y HA 0.688 5.322 4.550 0.140 0.000 0.339 470 Y C 0.532 176.494 175.900 0.103 0.000 1.033 470 Y CA -0.610 57.559 58.100 0.115 0.000 1.094 470 Y CB 2.134 40.768 38.460 0.290 0.000 1.210 470 Y HN 0.516 nan 8.280 nan 0.000 0.456 471 A N 1.402 124.350 122.820 0.214 0.000 2.566 471 A HA 0.777 5.182 4.320 0.141 0.000 0.292 471 A C -0.959 176.699 177.584 0.123 0.000 1.112 471 A CA -0.791 51.300 52.037 0.091 0.000 0.707 471 A CB 1.074 19.933 19.000 -0.235 0.000 1.302 471 A HN 0.692 nan 8.150 nan 0.000 0.409 472 V N -0.828 119.159 119.914 0.122 0.000 2.863 472 V HA 0.506 4.711 4.120 0.141 0.000 0.307 472 V C 0.509 176.745 176.094 0.236 0.000 1.061 472 V CA 0.304 62.650 62.300 0.077 0.000 1.024 472 V CB 0.899 32.684 31.823 -0.064 0.000 1.049 472 V HN 1.363 nan 8.190 nan 0.000 0.471 473 Y N 1.505 121.835 120.300 0.050 0.000 2.482 473 Y HA 0.567 5.197 4.550 0.134 0.000 0.270 473 Y C 0.798 176.701 175.900 0.004 0.000 1.152 473 Y CA -0.099 58.022 58.100 0.034 0.000 1.292 473 Y CB 0.162 38.622 38.460 0.000 0.000 1.070 473 Y HN 0.776 nan 8.280 nan 0.000 0.528 474 R N 0.481 120.688 120.500 -0.488 0.000 2.728 474 R HA 0.569 4.994 4.340 0.141 0.000 0.259 474 R C -2.604 173.622 176.300 -0.124 0.000 1.057 474 R CA -0.583 55.135 56.100 -0.637 0.000 0.908 474 R CB 1.904 31.284 30.300 -1.534 0.000 1.259 474 R HN 0.041 nan 8.270 nan 0.000 0.472 475 V N 2.421 122.358 119.914 0.038 0.000 3.204 475 V HA 0.350 4.555 4.120 0.141 0.000 0.298 475 V C -1.385 174.961 176.094 0.420 0.000 1.328 475 V CA -0.820 61.715 62.300 0.392 0.000 1.035 475 V CB 2.438 34.482 31.823 0.368 0.000 1.095 475 V HN 1.022 nan 8.190 nan 0.000 0.442 476 N N 1.291 120.254 118.700 0.437 0.000 2.415 476 N HA 0.102 4.926 4.740 0.141 0.000 0.248 476 N C 1.026 176.653 175.510 0.194 0.000 1.271 476 N CA 0.486 53.701 53.050 0.275 0.000 0.913 476 N CB 0.733 39.270 38.487 0.083 0.000 1.129 476 N HN 0.838 nan 8.380 nan 0.000 0.444 477 T N -1.642 112.955 114.554 0.071 0.000 2.737 477 T HA -0.308 4.126 4.350 0.141 0.000 0.269 477 T C 1.624 176.355 174.700 0.050 0.000 1.040 477 T CA 1.398 63.503 62.100 0.009 0.000 1.142 477 T CB -0.394 68.365 68.868 -0.182 0.000 0.861 477 T HN 0.684 nan 8.240 nan 0.000 0.456 478 R N 0.123 120.625 120.500 0.004 0.000 2.152 478 R HA 0.032 4.457 4.340 0.141 0.000 0.232 478 R C 0.962 177.126 176.300 -0.226 0.000 1.117 478 R CA 1.151 57.221 56.100 -0.050 0.000 0.981 478 R CB -0.290 29.939 30.300 -0.119 0.000 0.870 478 R HN 0.504 nan 8.270 nan 0.000 0.451 479 F N -0.191 119.803 119.950 0.073 0.000 2.661 479 F HA 0.267 4.878 4.527 0.140 0.000 0.306 479 F C 1.690 177.588 175.800 0.163 0.000 1.094 479 F CA -0.420 57.669 58.000 0.149 0.000 1.254 479 F CB 0.550 39.703 39.000 0.255 0.000 1.040 479 F HN -0.045 nan 8.300 nan 0.000 0.562 480 Q N 0.241 120.187 119.800 0.242 0.000 2.124 480 Q HA -0.237 4.188 4.340 0.141 0.000 0.202 480 Q C 1.543 177.646 176.000 0.172 0.000 0.977 480 Q CA 2.001 57.920 55.803 0.193 0.000 0.850 480 Q CB -0.123 28.701 28.738 0.143 0.000 0.901 480 Q HN 0.424 nan 8.270 nan 0.000 0.429 481 D N 0.040 120.529 120.400 0.148 0.000 2.117 481 D HA -0.181 4.544 4.640 0.141 0.000 0.198 481 D C 1.916 178.325 176.300 0.181 0.000 0.982 481 D CA 0.921 55.011 54.000 0.150 0.000 0.828 481 D CB 0.123 40.992 40.800 0.116 0.000 0.967 481 D HN -0.050 nan 8.370 nan 0.000 0.464 482 R N 0.072 120.694 120.500 0.204 0.000 2.081 482 R HA -0.068 4.357 4.340 0.141 0.000 0.235 482 R C 1.979 178.441 176.300 0.270 0.000 1.131 482 R CA 1.407 57.656 56.100 0.248 0.000 0.960 482 R CB -0.852 29.660 30.300 0.354 0.000 0.856 482 R HN 0.161 nan 8.270 nan 0.000 0.436 483 V N 0.941 121.036 119.914 0.302 0.000 2.515 483 V HA -0.123 4.082 4.120 0.141 0.000 0.250 483 V C 2.327 178.603 176.094 0.303 0.000 1.058 483 V CA 1.629 64.110 62.300 0.302 0.000 1.064 483 V CB -0.829 31.176 31.823 0.303 0.000 0.675 483 V HN 0.543 nan 8.190 nan 0.000 0.461 484 A N -0.454 122.500 122.820 0.224 0.000 1.978 484 A HA -0.308 4.096 4.320 0.141 0.000 0.220 484 A C 2.154 179.864 177.584 0.209 0.000 1.170 484 A CA 1.937 54.082 52.037 0.181 0.000 0.636 484 A CB -0.447 18.622 19.000 0.115 0.000 0.810 484 A HN 0.638 nan 8.150 nan 0.000 0.448 485 Q N -0.194 119.727 119.800 0.201 0.000 2.226 485 Q HA -0.105 4.320 4.340 0.141 0.000 0.204 485 Q C 2.246 178.339 176.000 0.155 0.000 0.975 485 Q CA 1.490 57.398 55.803 0.174 0.000 0.866 485 Q CB -0.214 28.625 28.738 0.169 0.000 0.915 485 Q HN 0.658 nan 8.270 nan 0.000 0.440 486 S N 0.030 115.835 115.700 0.176 0.000 2.419 486 S HA -0.137 4.417 4.470 0.141 0.000 0.235 486 S C 0.997 175.539 174.600 -0.097 0.000 1.019 486 S CA 1.064 59.286 58.200 0.036 0.000 0.982 486 S CB -0.149 63.043 63.200 -0.013 0.000 0.789 486 S HN 0.441 nan 8.310 nan 0.000 0.490 487 Y N 1.319 121.649 120.300 0.049 0.000 2.457 487 Y HA 0.397 5.033 4.550 0.143 0.000 0.263 487 Y C 1.377 177.285 175.900 0.013 0.000 1.164 487 Y CA 0.059 58.176 58.100 0.029 0.000 1.274 487 Y CB 0.024 38.496 38.460 0.019 0.000 1.097 487 Y HN 0.314 nan 8.280 nan 0.000 0.523 488 G N 1.028 109.897 108.800 0.115 0.000 2.690 488 G HA2 -0.181 3.864 3.960 0.141 0.000 0.686 488 G HA3 -0.181 3.864 3.960 0.141 0.000 0.686 488 G C -1.994 172.929 174.900 0.038 0.000 1.277 488 G CA -0.555 44.588 45.100 0.071 0.000 0.799 488 G HN 0.046 nan 8.290 nan 0.000 0.613 489 P HA -0.008 nan 4.420 nan 0.000 0.220 489 P C 2.006 179.304 177.300 -0.003 0.000 1.152 489 P CA 1.482 64.606 63.100 0.041 0.000 0.812 489 P CB 0.137 31.921 31.700 0.140 0.000 0.792 490 V N 1.429 121.354 119.914 0.019 0.000 2.343 490 V HA -0.222 3.982 4.120 0.141 0.000 0.247 490 V C 2.915 179.003 176.094 -0.010 0.000 1.051 490 V CA 2.093 64.402 62.300 0.015 0.000 1.036 490 V CB -1.141 30.695 31.823 0.022 0.000 0.654 490 V HN 0.165 nan 8.190 nan 0.000 0.451 491 K N 0.150 120.543 120.400 -0.012 0.000 2.026 491 K HA -0.198 4.206 4.320 0.141 0.000 0.208 491 K C 2.377 178.936 176.600 -0.068 0.000 1.048 491 K CA 1.578 57.854 56.287 -0.019 0.000 0.929 491 K CB -0.151 32.358 32.500 0.015 0.000 0.713 491 K HN 0.357 nan 8.250 nan 0.000 0.439 492 R N 0.555 120.948 120.500 -0.179 0.000 2.096 492 R HA -0.129 4.295 4.340 0.141 0.000 0.235 492 R C 2.468 178.633 176.300 -0.226 0.000 1.127 492 R CA 1.511 57.398 56.100 -0.354 0.000 0.968 492 R CB -0.227 29.473 30.300 -1.001 0.000 0.861 492 R HN 0.238 nan 8.270 nan 0.000 0.440 493 K N 1.018 121.318 120.400 -0.167 0.000 2.057 493 K HA -0.159 4.246 4.320 0.141 0.000 0.207 493 K C 2.087 178.733 176.600 0.076 0.000 1.049 493 K CA 1.072 57.379 56.287 0.034 0.000 0.931 493 K CB -0.090 32.456 32.500 0.076 0.000 0.714 493 K HN 0.033 nan 8.250 nan 0.000 0.440 494 L N 1.920 123.162 121.223 0.031 0.000 2.056 494 L HA -0.125 4.300 4.340 0.141 0.000 0.207 494 L C 1.715 178.606 176.870 0.036 0.000 1.078 494 L CA 1.794 56.648 54.840 0.023 0.000 0.749 494 L CB -0.355 41.703 42.059 -0.002 0.000 0.901 494 L HN 0.213 nan 8.230 nan 0.000 0.433 495 E N -1.307 118.927 120.200 0.057 0.000 2.110 495 E HA -0.251 4.184 4.350 0.141 0.000 0.193 495 E C 1.973 178.614 176.600 0.069 0.000 0.988 495 E CA 1.506 57.959 56.400 0.088 0.000 0.804 495 E CB -0.185 29.533 29.700 0.030 0.000 0.745 495 E HN 0.653 nan 8.360 nan 0.000 0.458 496 H N -0.331 118.773 119.070 0.056 0.000 2.470 496 H HA 0.099 4.740 4.556 0.142 0.000 0.289 496 H C 1.886 177.256 175.328 0.070 0.000 1.033 496 H CA 1.070 57.178 56.048 0.100 0.000 1.331 496 H CB 0.005 29.856 29.762 0.148 0.000 1.414 496 H HN 0.175 nan 8.280 nan 0.000 0.545 497 A N 0.615 123.512 122.820 0.129 0.000 1.898 497 A HA -0.097 4.308 4.320 0.141 0.000 0.216 497 A C 2.254 179.821 177.584 -0.028 0.000 1.181 497 A CA 1.275 53.342 52.037 0.051 0.000 0.620 497 A CB -0.612 18.405 19.000 0.028 0.000 0.819 497 A HN 0.341 nan 8.150 nan 0.000 0.442 498 I N -0.654 119.858 120.570 -0.096 0.000 2.252 498 I HA -0.237 4.018 4.170 0.141 0.000 0.245 498 I C 2.490 178.444 176.117 -0.271 0.000 1.102 498 I CA 1.725 62.855 61.300 -0.283 0.000 1.385 498 I CB -0.200 37.483 38.000 -0.528 0.000 1.064 498 I HN 0.248 nan 8.210 nan 0.000 0.414 499 K N 1.591 121.959 120.400 -0.054 0.000 2.044 499 K HA -0.242 4.163 4.320 0.141 0.000 0.210 499 K C 2.203 178.831 176.600 0.047 0.000 1.049 499 K CA 1.739 58.093 56.287 0.112 0.000 0.927 499 K CB -0.322 32.250 32.500 0.119 0.000 0.713 499 K HN 0.070 nan 8.250 nan 0.000 0.443 500 R N -0.500 120.024 120.500 0.039 0.000 2.115 500 R HA -0.024 4.401 4.340 0.141 0.000 0.230 500 R C 2.017 178.319 176.300 0.004 0.000 1.111 500 R CA 1.353 57.475 56.100 0.038 0.000 0.976 500 R CB -0.395 29.936 30.300 0.052 0.000 0.870 500 R HN 0.290 nan 8.270 nan 0.000 0.445 501 A N 0.155 122.954 122.820 -0.035 0.000 1.930 501 A HA -0.101 4.303 4.320 0.141 0.000 0.217 501 A C 2.047 179.598 177.584 -0.055 0.000 1.175 501 A CA 1.661 53.665 52.037 -0.056 0.000 0.627 501 A CB -0.363 18.579 19.000 -0.096 0.000 0.815 501 A HN 0.338 nan 8.150 nan 0.000 0.443 502 V N -3.826 116.049 119.914 -0.066 0.000 3.644 502 V HA 0.289 4.494 4.120 0.141 0.000 0.267 502 V C 0.218 176.334 176.094 0.036 0.000 1.277 502 V CA 1.104 63.387 62.300 -0.028 0.000 1.096 502 V CB 0.352 32.139 31.823 -0.060 0.000 0.828 502 V HN 0.351 nan 8.190 nan 0.000 0.446 503 D N 0.777 121.206 120.400 0.048 0.000 2.978 503 D HA 0.306 5.031 4.640 0.141 0.000 0.268 503 D C -1.682 174.653 176.300 0.058 0.000 1.252 503 D CA -1.303 52.738 54.000 0.068 0.000 0.771 503 D CB 1.405 42.268 40.800 0.105 0.000 1.361 503 D HN 0.193 nan 8.370 nan 0.000 0.558 504 P HA -0.101 nan 4.420 nan 0.000 0.219 504 P C 0.650 177.977 177.300 0.044 0.000 1.146 504 P CA 0.719 63.842 63.100 0.039 0.000 0.808 504 P CB 0.447 32.162 31.700 0.025 0.000 0.779 505 N N -0.579 118.148 118.700 0.045 0.000 2.398 505 N HA -0.031 4.794 4.740 0.141 0.000 0.188 505 N C 0.402 175.949 175.510 0.062 0.000 1.122 505 N CA 0.146 53.225 53.050 0.047 0.000 0.866 505 N CB -1.040 37.471 38.487 0.039 0.000 0.970 505 N HN 0.033 nan 8.380 nan 0.000 0.462 506 N N 0.610 119.352 118.700 0.070 0.000 2.735 506 N HA -0.179 4.646 4.740 0.141 0.000 0.248 506 N C 0.619 176.180 175.510 0.085 0.000 1.083 506 N CA 0.391 53.489 53.050 0.080 0.000 0.703 506 N CB -1.437 37.099 38.487 0.082 0.000 1.005 506 N HN 0.521 nan 8.380 nan 0.000 0.550 507 I N -3.757 116.864 120.570 0.085 0.000 3.427 507 I HA 0.165 4.420 4.170 0.141 0.000 0.288 507 I C 0.366 176.543 176.117 0.100 0.000 1.249 507 I CA 0.165 61.523 61.300 0.097 0.000 1.421 507 I CB 0.054 38.111 38.000 0.096 0.000 1.086 507 I HN 0.039 nan 8.210 nan 0.000 0.448 508 L N 3.366 124.641 121.223 0.088 0.000 2.312 508 L HA 0.473 4.898 4.340 0.141 0.000 0.287 508 L C 0.937 177.854 176.870 0.078 0.000 1.091 508 L CA -0.510 54.373 54.840 0.072 0.000 0.846 508 L CB 0.700 42.795 42.059 0.061 0.000 1.219 508 L HN 0.394 nan 8.230 nan 0.000 0.439 509 A N 4.467 127.362 122.820 0.126 0.000 2.462 509 A HA -0.142 4.263 4.320 0.141 0.000 0.294 509 A C -2.033 175.671 177.584 0.199 0.000 1.461 509 A CA -0.459 51.720 52.037 0.238 0.000 0.765 509 A CB -1.729 17.370 19.000 0.166 0.000 1.071 509 A HN 0.521 nan 8.150 nan 0.000 0.401 510 P HA 0.329 nan 4.420 nan 0.000 0.264 510 P C 1.204 178.578 177.300 0.124 0.000 1.193 510 P CA 1.545 64.713 63.100 0.113 0.000 0.763 510 P CB 0.865 32.626 31.700 0.100 0.000 0.810 511 G N 2.544 111.411 108.800 0.111 0.000 2.278 511 G HA2 -0.223 3.821 3.960 0.141 0.000 0.210 511 G HA3 -0.223 3.821 3.960 0.141 0.000 0.210 511 G C 0.399 175.375 174.900 0.127 0.000 1.000 511 G CA -0.220 44.945 45.100 0.109 0.000 0.635 511 G HN 0.750 nan 8.290 nan 0.000 0.495 512 R N 1.678 122.281 120.500 0.172 0.000 2.480 512 R HA 0.426 4.851 4.340 0.141 0.000 0.303 512 R C 1.255 177.574 176.300 0.033 0.000 0.985 512 R CA 1.359 57.562 56.100 0.172 0.000 1.051 512 R CB -0.406 29.962 30.300 0.112 0.000 0.935 512 R HN 0.874 nan 8.270 nan 0.000 0.410 513 S N 2.874 118.598 115.700 0.039 0.000 3.473 513 S HA -0.201 4.354 4.470 0.141 0.000 0.339 513 S C 0.947 175.556 174.600 0.014 0.000 1.148 513 S CA 1.265 59.457 58.200 -0.013 0.000 0.969 513 S CB -1.858 61.275 63.200 -0.112 0.000 0.936 513 S HN 1.397 nan 8.310 nan 0.000 0.530 514 G N -0.188 108.655 108.800 0.072 0.000 2.160 514 G HA2 -0.302 3.742 3.960 0.141 0.000 0.251 514 G HA3 -0.302 3.742 3.960 0.141 0.000 0.251 514 G C -0.079 174.918 174.900 0.163 0.000 1.008 514 G CA 0.360 45.538 45.100 0.130 0.000 0.724 514 G HN 0.779 nan 8.290 nan 0.000 0.514 515 I N 1.033 121.616 120.570 0.022 0.000 2.307 515 I HA 0.495 4.750 4.170 0.141 0.000 0.289 515 I C -0.539 175.551 176.117 -0.045 0.000 1.021 515 I CA -0.587 60.598 61.300 -0.193 0.000 1.224 515 I CB 1.584 39.385 38.000 -0.331 0.000 1.376 515 I HN 0.068 nan 8.210 nan 0.000 0.470 516 D N 6.098 126.585 120.400 0.144 0.000 2.861 516 D HA 0.221 4.946 4.640 0.141 0.000 0.216 516 D C 0.326 176.816 176.300 0.316 0.000 1.323 516 D CA -0.504 53.614 54.000 0.197 0.000 0.917 516 D CB 1.774 42.694 40.800 0.200 0.000 1.582 516 D HN 0.350 nan 8.370 nan 0.000 0.576 517 L N 2.915 124.267 121.223 0.215 0.000 2.450 517 L HA -0.024 4.401 4.340 0.141 0.000 0.224 517 L C 1.506 178.477 176.870 0.168 0.000 1.149 517 L CA 0.681 55.660 54.840 0.231 0.000 0.816 517 L CB -0.340 41.808 42.059 0.147 0.000 0.932 517 L HN 0.391 nan 8.230 nan 0.000 0.449 518 N N -0.686 118.097 118.700 0.137 0.000 2.494 518 N HA -0.048 4.777 4.740 0.141 0.000 0.182 518 N C 0.335 175.878 175.510 0.054 0.000 1.076 518 N CA -0.115 52.982 53.050 0.079 0.000 0.908 518 N CB 0.121 38.644 38.487 0.060 0.000 0.967 518 N HN 0.318 nan 8.380 nan 0.000 0.449 519 N N 1.207 119.968 118.700 0.101 0.000 2.482 519 N HA -0.037 4.788 4.740 0.141 0.000 0.260 519 N C -0.481 174.931 175.510 -0.164 0.000 1.236 519 N CA 0.232 53.269 53.050 -0.022 0.000 0.938 519 N CB 0.616 39.159 38.487 0.095 0.000 1.128 519 N HN 0.044 nan 8.380 nan 0.000 0.448 520 D N 1.017 121.183 120.400 -0.390 0.000 2.713 520 D HA 0.219 4.944 4.640 0.141 0.000 0.229 520 D C -1.047 174.897 176.300 -0.592 0.000 1.136 520 D CA 0.073 53.844 54.000 -0.382 0.000 1.010 520 D CB -0.756 39.840 40.800 -0.339 0.000 1.084 520 D HN 0.197 nan 8.370 nan 0.000 0.495 521 F N 0.000 119.836 119.950 -0.190 0.000 2.286 521 F HA 0.000 4.614 4.527 0.145 0.000 0.279 521 F CA 0.000 57.870 58.000 -0.216 0.000 1.383 521 F CB 0.000 38.672 39.000 -0.547 0.000 1.145 521 F HN 0.000 nan 8.300 nan 0.000 0.574