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 2xr8_1_O DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.564 175.510 0.091 0.000 1.280 18 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 18 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 19 W N 1.813 123.108 121.300 -0.009 0.000 3.422 19 W HA -0.223 4.437 4.660 0.000 0.000 0.444 19 W C 0.369 176.865 176.519 -0.038 0.000 1.806 19 W CA 0.457 57.789 57.345 -0.020 0.000 0.533 19 W CB -1.814 27.634 29.460 -0.021 0.000 2.872 19 W HN 0.070 nan 8.180 nan 0.000 0.563 20 T N -0.134 114.516 114.554 0.160 0.000 2.868 20 T HA 0.339 4.690 4.350 0.000 0.000 0.292 20 T C -1.069 173.681 174.700 0.084 0.000 1.028 20 T CA -1.072 61.078 62.100 0.084 0.000 1.059 20 T CB 1.526 70.416 68.868 0.036 0.000 0.991 20 T HN -0.023 nan 8.240 nan 0.000 0.531 21 P HA -0.148 nan 4.420 nan 0.000 0.217 21 P C 1.446 178.744 177.300 -0.004 0.000 1.151 21 P CA 1.157 64.244 63.100 -0.021 0.000 0.849 21 P CB 0.083 31.757 31.700 -0.042 0.000 0.787 22 E N -0.322 119.889 120.200 0.017 0.000 2.051 22 E HA -0.201 4.149 4.350 0.000 0.000 0.192 22 E C 1.912 178.548 176.600 0.059 0.000 0.991 22 E CA 1.321 57.735 56.400 0.024 0.000 0.799 22 E CB -0.499 29.213 29.700 0.019 0.000 0.748 22 E HN 0.095 nan 8.360 nan 0.000 0.449 23 A N 0.841 123.727 122.820 0.110 0.000 1.969 23 A HA -0.108 4.212 4.320 0.000 0.000 0.218 23 A C 2.128 179.879 177.584 0.279 0.000 1.169 23 A CA 0.987 53.150 52.037 0.209 0.000 0.635 23 A CB -0.468 18.680 19.000 0.248 0.000 0.810 23 A HN 0.329 nan 8.150 nan 0.000 0.445 24 I N -0.918 119.757 120.570 0.174 0.000 2.315 24 I HA -0.216 3.954 4.170 0.000 0.000 0.248 24 I C 2.616 178.715 176.117 -0.030 0.000 1.117 24 I CA 1.031 62.325 61.300 -0.009 0.000 1.404 24 I CB -0.234 37.667 38.000 -0.165 0.000 1.071 24 I HN 0.263 nan 8.210 nan 0.000 0.419 25 R N 0.478 120.967 120.500 -0.018 0.000 2.189 25 R HA -0.048 4.293 4.340 0.000 0.000 0.223 25 R C 2.096 178.408 176.300 0.019 0.000 1.092 25 R CA 1.110 57.197 56.100 -0.021 0.000 0.989 25 R CB -0.432 29.852 30.300 -0.027 0.000 0.876 25 R HN 0.393 nan 8.270 nan 0.000 0.457 26 G N 0.250 109.079 108.800 0.048 0.000 2.920 26 G HA2 -0.049 3.911 3.960 0.000 0.000 0.208 26 G HA3 -0.049 3.911 3.960 0.000 0.000 0.208 26 G C 1.203 176.137 174.900 0.056 0.000 1.159 26 G CA -0.073 45.060 45.100 0.054 0.000 0.784 26 G HN 0.137 nan 8.290 nan 0.000 0.535 27 L N -0.201 121.058 121.223 0.059 0.000 2.375 27 L HA 0.222 4.563 4.340 0.000 0.000 0.215 27 L C 0.119 176.981 176.870 -0.014 0.000 1.108 27 L CA 0.223 55.085 54.840 0.037 0.000 0.830 27 L CB 0.421 42.515 42.059 0.057 0.000 0.959 27 L HN -0.073 nan 8.230 nan 0.000 0.457 28 V N -0.328 119.594 119.914 0.014 0.000 2.483 28 V HA 0.293 4.413 4.120 0.000 0.000 0.297 28 V C -1.125 174.979 176.094 0.016 0.000 1.027 28 V CA -0.696 61.602 62.300 -0.004 0.000 0.855 28 V CB 2.147 34.007 31.823 0.062 0.000 0.995 28 V HN -0.062 nan 8.190 nan 0.000 0.424 29 D N 3.384 123.780 120.400 -0.007 0.000 2.464 29 D HA 0.215 4.855 4.640 0.000 0.000 0.243 29 D C 0.768 177.070 176.300 0.003 0.000 1.104 29 D CA -0.160 53.843 54.000 0.005 0.000 0.883 29 D CB 1.880 42.675 40.800 -0.008 0.000 1.050 29 D HN 0.661 nan 8.370 nan 0.000 0.524 30 Q N 2.231 122.047 119.800 0.026 0.000 2.167 30 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 30 Q C 0.563 176.548 176.000 -0.025 0.000 0.970 30 Q CA 1.475 57.280 55.803 0.004 0.000 0.855 30 Q CB 0.529 29.258 28.738 -0.015 0.000 0.911 30 Q HN 0.331 nan 8.270 nan 0.000 0.438 31 E N 0.180 120.367 120.200 -0.021 0.000 2.086 31 E HA -0.038 4.312 4.350 0.000 0.000 0.190 31 E C 1.540 178.127 176.600 -0.021 0.000 0.975 31 E CA 0.862 57.247 56.400 -0.025 0.000 0.813 31 E CB 0.211 29.899 29.700 -0.020 0.000 0.768 31 E HN 0.187 nan 8.360 nan 0.000 0.457 32 K N -0.382 120.008 120.400 -0.017 0.000 2.432 32 K HA 0.080 4.400 4.320 0.000 0.000 0.196 32 K C 0.521 177.107 176.600 -0.024 0.000 1.038 32 K CA 0.596 56.872 56.287 -0.018 0.000 0.986 32 K CB 0.206 32.696 32.500 -0.016 0.000 0.782 32 K HN 0.245 nan 8.250 nan 0.000 0.485 33 G N 2.081 110.865 108.800 -0.028 0.000 2.324 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 33 G C -0.357 174.514 174.900 -0.048 0.000 1.079 33 G CA -0.058 45.021 45.100 -0.034 0.000 1.026 33 G HN 0.142 nan 8.290 nan 0.000 0.506 34 L N -0.749 120.439 121.223 -0.058 0.000 2.362 34 L HA 0.791 5.131 4.340 0.000 0.000 0.271 34 L C 0.277 177.072 176.870 -0.124 0.000 1.002 34 L CA -1.143 53.653 54.840 -0.074 0.000 0.818 34 L CB 2.104 44.133 42.059 -0.050 0.000 1.298 34 L HN 0.084 nan 8.230 nan 0.000 0.420 35 L N 1.853 122.981 121.223 -0.158 0.000 2.381 35 L HA 0.401 4.741 4.340 0.000 0.000 0.274 35 L C -0.573 176.194 176.870 -0.171 0.000 0.988 35 L CA -0.583 54.104 54.840 -0.255 0.000 0.824 35 L CB 2.212 44.014 42.059 -0.428 0.000 1.263 35 L HN 0.523 nan 8.230 nan 0.000 0.410 36 D N 5.583 125.883 120.400 -0.167 0.000 2.358 36 D HA 0.091 4.731 4.640 0.000 0.000 0.258 36 D C -1.488 174.734 176.300 -0.129 0.000 1.223 36 D CA -1.370 52.570 54.000 -0.101 0.000 0.886 36 D CB 1.746 42.516 40.800 -0.050 0.000 1.120 36 D HN 0.285 nan 8.370 nan 0.000 0.482 37 P HA -0.109 nan 4.420 nan 0.000 0.225 37 P C 0.954 178.300 177.300 0.076 0.000 1.148 37 P CA 0.582 63.744 63.100 0.104 0.000 0.779 37 P CB 0.260 32.023 31.700 0.106 0.000 0.780 38 R N 0.195 120.701 120.500 0.010 0.000 2.328 38 R HA 0.003 4.343 4.340 0.000 0.000 0.207 38 R C 2.315 178.579 176.300 -0.061 0.000 1.056 38 R CA 0.614 56.740 56.100 0.043 0.000 1.016 38 R CB -0.773 29.606 30.300 0.132 0.000 0.872 38 R HN 0.377 nan 8.270 nan 0.000 0.471 39 I N -3.152 117.239 120.570 -0.298 0.000 2.761 39 I HA -0.144 4.026 4.170 0.000 0.000 0.261 39 I C 0.895 176.658 176.117 -0.589 0.000 1.198 39 I CA 1.235 62.218 61.300 -0.529 0.000 1.482 39 I CB -0.160 37.247 38.000 -0.988 0.000 1.100 39 I HN 0.004 nan 8.210 nan 0.000 0.445 40 Y N 1.172 121.302 120.300 -0.284 0.000 2.510 40 Y HA 0.418 4.968 4.550 0.000 0.000 0.273 40 Y C 2.520 178.378 175.900 -0.069 0.000 1.119 40 Y CA 0.455 58.387 58.100 -0.279 0.000 1.286 40 Y CB 0.101 38.368 38.460 -0.321 0.000 1.061 40 Y HN 0.211 nan 8.280 nan 0.000 0.542 41 A N -1.152 121.740 122.820 0.119 0.000 2.026 41 A HA 0.023 4.343 4.320 0.000 0.000 0.201 41 A C 0.542 178.201 177.584 0.126 0.000 1.318 41 A CA -0.166 51.948 52.037 0.128 0.000 0.857 41 A CB 0.011 19.092 19.000 0.134 0.000 0.939 41 A HN 0.155 nan 8.150 nan 0.000 0.476 42 D N 0.404 120.887 120.400 0.138 0.000 2.434 42 D HA 0.056 4.696 4.640 0.000 0.000 0.252 42 D C 0.859 177.285 176.300 0.209 0.000 1.185 42 D CA 0.178 54.294 54.000 0.194 0.000 0.886 42 D CB 1.244 42.194 40.800 0.250 0.000 1.148 42 D HN 0.299 nan 8.370 nan 0.000 0.483 43 Q N 2.467 122.390 119.800 0.205 0.000 2.124 43 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 43 Q C 1.679 177.839 176.000 0.265 0.000 0.977 43 Q CA 1.613 57.543 55.803 0.212 0.000 0.850 43 Q CB -0.025 28.805 28.738 0.154 0.000 0.901 43 Q HN 0.416 nan 8.270 nan 0.000 0.429 44 S N 0.205 116.074 115.700 0.281 0.000 2.356 44 S HA -0.110 4.361 4.470 0.000 0.000 0.223 44 S C 1.851 176.575 174.600 0.206 0.000 1.032 44 S CA 1.266 59.648 58.200 0.303 0.000 1.005 44 S CB -0.421 63.066 63.200 0.478 0.000 0.867 44 S HN 0.384 nan 8.310 nan 0.000 0.449 45 L N -0.072 121.212 121.223 0.101 0.000 2.042 45 L HA -0.170 4.170 4.340 0.000 0.000 0.210 45 L C 2.408 179.347 176.870 0.115 0.000 1.076 45 L CA 1.645 56.431 54.840 -0.092 0.000 0.749 45 L CB -0.565 41.382 42.059 -0.187 0.000 0.893 45 L HN 0.333 nan 8.230 nan 0.000 0.432 46 Y N 1.151 121.525 120.300 0.124 0.000 2.128 46 Y HA -0.302 4.248 4.550 0.001 0.000 0.284 46 Y C 2.479 178.474 175.900 0.158 0.000 1.154 46 Y CA 1.949 60.163 58.100 0.189 0.000 1.149 46 Y CB -0.152 38.410 38.460 0.170 0.000 0.976 46 Y HN 0.178 nan 8.280 nan 0.000 0.505 47 E N -0.372 119.903 120.200 0.125 0.000 2.153 47 E HA -0.217 4.133 4.350 0.000 0.000 0.194 47 E C 1.978 178.552 176.600 -0.043 0.000 0.988 47 E CA 1.215 57.629 56.400 0.024 0.000 0.811 47 E CB -0.299 29.473 29.700 0.121 0.000 0.746 47 E HN 0.417 nan 8.360 nan 0.000 0.466 48 L N 1.267 122.479 121.223 -0.020 0.000 2.217 48 L HA -0.114 4.226 4.340 0.000 0.000 0.211 48 L C 1.800 178.616 176.870 -0.089 0.000 1.107 48 L CA 1.587 56.392 54.840 -0.058 0.000 0.783 48 L CB -0.029 41.982 42.059 -0.080 0.000 0.919 48 L HN 0.025 nan 8.230 nan 0.000 0.442 49 E N -0.590 119.577 120.200 -0.056 0.000 2.077 49 E HA -0.215 4.136 4.350 0.000 0.000 0.193 49 E C 2.207 178.848 176.600 0.068 0.000 0.989 49 E CA 1.339 57.757 56.400 0.030 0.000 0.800 49 E CB -0.216 29.648 29.700 0.273 0.000 0.746 49 E HN 0.497 nan 8.360 nan 0.000 0.452 50 L N 0.749 121.943 121.223 -0.047 0.000 2.191 50 L HA -0.185 4.155 4.340 0.000 0.000 0.212 50 L C 2.569 179.460 176.870 0.034 0.000 1.103 50 L CA 1.064 55.903 54.840 -0.001 0.000 0.769 50 L CB -0.268 41.684 42.059 -0.178 0.000 0.908 50 L HN 0.212 nan 8.230 nan 0.000 0.438 51 E N -0.048 120.140 120.200 -0.020 0.000 2.045 51 E HA -0.106 4.245 4.350 0.000 0.000 0.190 51 E C 2.219 178.796 176.600 -0.039 0.000 0.968 51 E CA 0.228 56.611 56.400 -0.028 0.000 0.813 51 E CB 0.282 29.954 29.700 -0.048 0.000 0.780 51 E HN 0.252 nan 8.360 nan 0.000 0.455 52 R N 0.246 120.691 120.500 -0.093 0.000 2.200 52 R HA 0.059 4.399 4.340 0.000 0.000 0.208 52 R C 2.047 178.249 176.300 -0.164 0.000 1.033 52 R CA 0.444 56.450 56.100 -0.158 0.000 1.000 52 R CB -0.034 30.125 30.300 -0.235 0.000 0.906 52 R HN 0.186 nan 8.270 nan 0.000 0.462 53 V N -0.535 119.285 119.914 -0.156 0.000 2.695 53 V HA 0.030 4.150 4.120 0.000 0.000 0.230 53 V C 1.758 177.694 176.094 -0.263 0.000 1.110 53 V CA 0.753 62.901 62.300 -0.252 0.000 1.159 53 V CB -0.531 31.025 31.823 -0.445 0.000 0.875 53 V HN -0.032 nan 8.190 nan 0.000 0.502 54 F N 1.778 121.666 119.950 -0.104 0.000 2.365 54 F HA 0.076 4.603 4.527 0.001 0.000 0.300 54 F C 2.239 178.069 175.800 0.051 0.000 1.090 54 F CA 1.225 59.171 58.000 -0.091 0.000 1.408 54 F CB -0.673 38.229 39.000 -0.164 0.000 1.060 54 F HN 0.278 nan 8.300 nan 0.000 0.534 55 G N 0.255 109.182 108.800 0.211 0.000 2.813 55 G HA2 -0.047 3.913 3.960 0.000 0.000 0.209 55 G HA3 -0.047 3.913 3.960 0.000 0.000 0.209 55 G C 1.329 176.382 174.900 0.255 0.000 1.150 55 G CA 0.220 45.471 45.100 0.252 0.000 0.785 55 G HN 0.471 nan 8.290 nan 0.000 0.535 56 R N -1.233 119.378 120.500 0.184 0.000 2.496 56 R HA 0.278 4.618 4.340 0.000 0.000 0.369 56 R C -0.225 176.195 176.300 0.200 0.000 0.896 56 R CA -0.246 55.992 56.100 0.230 0.000 1.147 56 R CB 0.054 30.595 30.300 0.402 0.000 1.697 56 R HN 0.066 nan 8.270 nan 0.000 0.518 57 S N 0.785 116.537 115.700 0.088 0.000 2.672 57 S HA 0.347 4.817 4.470 0.000 0.000 0.276 57 S C -0.936 173.504 174.600 -0.267 0.000 1.207 57 S CA -0.613 57.625 58.200 0.062 0.000 1.002 57 S CB 0.639 63.934 63.200 0.158 0.000 0.998 57 S HN 0.210 nan 8.310 nan 0.000 0.542 58 W N 1.934 122.987 121.300 -0.411 0.000 2.345 58 W HA 0.496 5.156 4.660 0.000 0.000 0.308 58 W C -0.562 176.019 176.519 0.104 0.000 1.273 58 W CA -0.325 56.850 57.345 -0.283 0.000 1.243 58 W CB 0.056 29.146 29.460 -0.616 0.000 1.260 58 W HN 0.252 nan 8.180 nan 0.000 0.509 59 L N 4.944 126.373 121.223 0.343 0.000 2.341 59 L HA 0.424 4.764 4.340 0.000 0.000 0.278 59 L C -0.290 176.663 176.870 0.139 0.000 1.005 59 L CA -1.430 53.560 54.840 0.249 0.000 0.818 59 L CB 1.265 43.367 42.059 0.072 0.000 1.259 59 L HN 0.202 nan 8.230 nan 0.000 0.418 60 L N 3.651 124.827 121.223 -0.078 0.000 2.410 60 L HA 0.174 4.514 4.340 0.000 0.000 0.273 60 L C 0.354 177.103 176.870 -0.202 0.000 1.152 60 L CA 0.665 55.210 54.840 -0.492 0.000 0.855 60 L CB 0.508 42.288 42.059 -0.466 0.000 1.129 60 L HN 0.586 nan 8.230 nan 0.000 0.463 61 L N 4.636 125.748 121.223 -0.185 0.000 2.781 61 L HA 0.561 4.901 4.340 0.000 0.000 0.245 61 L C 0.901 177.745 176.870 -0.042 0.000 1.118 61 L CA 0.290 55.083 54.840 -0.079 0.000 0.918 61 L CB -0.148 41.855 42.059 -0.093 0.000 1.246 61 L HN 0.878 nan 8.230 nan 0.000 0.526 62 G N -1.060 107.722 108.800 -0.031 0.000 2.302 62 G HA2 -0.021 3.940 3.960 0.000 0.000 0.264 62 G HA3 -0.021 3.940 3.960 0.000 0.000 0.264 62 G C -1.786 173.174 174.900 0.099 0.000 1.335 62 G CA -0.723 44.368 45.100 -0.015 0.000 0.982 62 G HN 0.012 nan 8.290 nan 0.000 0.473 63 H N 0.448 119.564 119.070 0.076 0.000 2.616 63 H HA 0.473 5.030 4.556 0.000 0.000 0.353 63 H C 1.168 176.456 175.328 -0.067 0.000 1.170 63 H CA -0.064 55.945 56.048 -0.065 0.000 1.212 63 H CB 2.065 31.661 29.762 -0.278 0.000 1.653 63 H HN 0.635 nan 8.280 nan 0.000 0.537 64 E N 0.909 120.890 120.200 -0.365 0.000 2.160 64 E HA -0.154 4.196 4.350 0.000 0.000 0.195 64 E C 1.709 178.320 176.600 0.018 0.000 0.991 64 E CA 1.502 57.815 56.400 -0.144 0.000 0.810 64 E CB 0.218 29.792 29.700 -0.211 0.000 0.742 64 E HN 0.581 nan 8.360 nan 0.000 0.466 65 S N -0.434 115.380 115.700 0.190 0.000 2.515 65 S HA -0.102 4.368 4.470 0.000 0.000 0.231 65 S C 1.430 175.989 174.600 -0.068 0.000 0.987 65 S CA 0.586 58.813 58.200 0.044 0.000 0.936 65 S CB -0.365 62.831 63.200 -0.008 0.000 0.766 65 S HN 0.369 nan 8.310 nan 0.000 0.528 66 H N 0.991 120.065 119.070 0.007 0.000 2.462 66 H HA 0.140 4.696 4.556 0.001 0.000 0.292 66 H C 0.849 176.144 175.328 -0.055 0.000 1.049 66 H CA 1.137 57.145 56.048 -0.068 0.000 1.334 66 H CB 0.262 29.950 29.762 -0.124 0.000 1.404 66 H HN 0.491 nan 8.280 nan 0.000 0.544 67 V N -1.331 118.633 119.914 0.083 0.000 2.361 67 V HA 0.238 4.358 4.120 0.000 0.000 0.252 67 V C -2.289 173.824 176.094 0.032 0.000 0.986 67 V CA -1.418 60.911 62.300 0.049 0.000 1.033 67 V CB 1.359 33.222 31.823 0.067 0.000 1.282 67 V HN 0.055 nan 8.190 nan 0.000 0.514 68 P HA 0.105 nan 4.420 nan 0.000 0.218 68 P C 0.519 177.829 177.300 0.015 0.000 1.152 68 P CA 1.028 64.135 63.100 0.012 0.000 0.826 68 P CB 0.827 32.529 31.700 0.002 0.000 0.790 69 E N -0.718 119.492 120.200 0.017 0.000 2.243 69 E HA 0.326 4.676 4.350 0.000 0.000 0.260 69 E C -0.362 176.261 176.600 0.039 0.000 0.985 69 E CA -0.598 55.815 56.400 0.021 0.000 0.858 69 E CB 0.309 30.016 29.700 0.012 0.000 1.210 69 E HN -0.196 nan 8.360 nan 0.000 0.411 70 T N 1.303 115.881 114.554 0.040 0.000 2.871 70 T HA 0.341 4.691 4.350 0.000 0.000 0.296 70 T C 1.052 175.794 174.700 0.070 0.000 0.998 70 T CA 1.066 63.200 62.100 0.056 0.000 1.162 70 T CB 0.053 68.947 68.868 0.043 0.000 0.947 70 T HN 0.734 nan 8.240 nan 0.000 0.536 71 G N 3.360 112.227 108.800 0.111 0.000 2.205 71 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 71 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 71 G C -0.106 174.918 174.900 0.208 0.000 0.980 71 G CA -0.174 45.015 45.100 0.147 0.000 0.632 71 G HN 0.703 nan 8.290 nan 0.000 0.533 72 D N 0.840 121.319 120.400 0.131 0.000 2.425 72 D HA 0.526 5.166 4.640 0.000 0.000 0.247 72 D C 0.529 176.930 176.300 0.168 0.000 1.147 72 D CA 0.514 54.552 54.000 0.064 0.000 0.879 72 D CB 0.248 41.053 40.800 0.009 0.000 1.179 72 D HN 0.505 nan 8.370 nan 0.000 0.456 73 F N 0.804 120.814 119.950 0.100 0.000 2.620 73 F HA 0.740 5.267 4.527 0.000 0.000 0.320 73 F C -1.670 174.159 175.800 0.048 0.000 1.069 73 F CA -1.505 56.559 58.000 0.107 0.000 0.953 73 F CB 1.122 40.266 39.000 0.240 0.000 1.322 73 F HN 0.121 nan 8.300 nan 0.000 0.479 74 L N 2.409 123.798 121.223 0.277 0.000 2.476 74 L HA 0.824 5.164 4.340 0.000 0.000 0.269 74 L C -1.039 175.923 176.870 0.152 0.000 0.965 74 L CA -0.617 54.308 54.840 0.141 0.000 0.845 74 L CB 1.749 43.802 42.059 -0.010 0.000 1.259 74 L HN 1.063 nan 8.230 nan 0.000 0.403 75 A N 3.444 126.376 122.820 0.187 0.000 2.302 75 A HA 0.681 5.001 4.320 0.000 0.000 0.295 75 A C 0.006 177.653 177.584 0.105 0.000 1.235 75 A CA 0.238 52.310 52.037 0.058 0.000 0.876 75 A CB 0.595 19.639 19.000 0.073 0.000 1.133 75 A HN 0.754 nan 8.150 nan 0.000 0.533 76 T N 1.220 115.736 114.554 -0.064 0.000 2.591 76 T HA 0.698 5.048 4.350 0.000 0.000 0.274 76 T C -1.448 172.943 174.700 -0.514 0.000 0.945 76 T CA -0.323 61.725 62.100 -0.086 0.000 1.087 76 T CB 0.557 69.441 68.868 0.027 0.000 1.416 76 T HN 0.454 nan 8.240 nan 0.000 0.514 77 Y N 0.174 120.123 120.300 -0.585 0.000 2.536 77 Y HA 0.694 5.244 4.550 0.000 0.000 0.347 77 Y C -0.002 175.746 175.900 -0.254 0.000 1.000 77 Y CA -0.937 56.849 58.100 -0.524 0.000 1.051 77 Y CB 2.210 40.091 38.460 -0.965 0.000 1.259 77 Y HN 0.398 nan 8.280 nan 0.000 0.468 78 M N 2.738 122.355 119.600 0.030 0.000 1.999 78 M HA 0.404 4.885 4.480 0.000 0.000 0.299 78 M C 0.473 176.836 176.300 0.104 0.000 0.900 78 M CA -0.104 55.237 55.300 0.068 0.000 0.904 78 M CB 1.064 33.679 32.600 0.025 0.000 1.477 78 M HN 1.006 nan 8.290 nan 0.000 0.403 79 G N 2.388 111.162 108.800 -0.044 0.000 2.557 79 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 79 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 79 G C 0.352 175.142 174.900 -0.184 0.000 1.162 79 G CA 0.323 45.224 45.100 -0.331 0.000 0.964 79 G HN 0.691 nan 8.290 nan 0.000 0.541 80 E N 1.334 121.485 120.200 -0.082 0.000 2.498 80 E HA 0.150 4.500 4.350 0.000 0.000 0.203 80 E C -0.535 176.182 176.600 0.195 0.000 1.013 80 E CA -0.198 56.205 56.400 0.004 0.000 0.927 80 E CB 0.496 30.191 29.700 -0.008 0.000 1.012 80 E HN 0.454 nan 8.360 nan 0.000 0.482 81 D N 3.771 124.280 120.400 0.182 0.000 2.325 81 D HA 0.106 4.747 4.640 0.000 0.000 0.251 81 D C -2.260 174.072 176.300 0.053 0.000 1.196 81 D CA -1.443 52.646 54.000 0.149 0.000 0.866 81 D CB 1.283 42.197 40.800 0.190 0.000 1.101 81 D HN 0.002 nan 8.370 nan 0.000 0.476 82 P HA 0.021 nan 4.420 nan 0.000 0.271 82 P C -0.298 176.793 177.300 -0.348 0.000 1.216 82 P CA -0.305 62.402 63.100 -0.656 0.000 0.771 82 P CB 1.121 32.527 31.700 -0.489 0.000 0.864 83 V N 1.154 120.816 119.914 -0.420 0.000 3.040 83 V HA 0.667 4.787 4.120 0.000 0.000 0.312 83 V C -0.642 175.199 176.094 -0.422 0.000 1.115 83 V CA -1.122 60.984 62.300 -0.322 0.000 0.998 83 V CB 2.188 33.864 31.823 -0.246 0.000 1.042 83 V HN 0.211 nan 8.190 nan 0.000 0.433 84 V N 3.607 123.138 119.914 -0.638 0.000 2.409 84 V HA 0.514 4.634 4.120 0.000 0.000 0.291 84 V C -0.072 175.653 176.094 -0.614 0.000 1.020 84 V CA -0.348 61.530 62.300 -0.703 0.000 0.848 84 V CB 1.510 32.639 31.823 -1.157 0.000 0.990 84 V HN 1.026 nan 8.190 nan 0.000 0.430 85 M N 6.384 125.822 119.600 -0.270 0.000 2.088 85 M HA 0.712 5.192 4.480 0.000 0.000 0.346 85 M C -1.416 174.892 176.300 0.013 0.000 1.111 85 M CA -0.366 54.853 55.300 -0.135 0.000 1.017 85 M CB 1.270 33.826 32.600 -0.074 0.000 1.568 85 M HN 0.590 nan 8.290 nan 0.000 0.445 86 V N 5.660 125.608 119.914 0.057 0.000 2.686 86 V HA 0.611 4.731 4.120 0.000 0.000 0.306 86 V C -1.140 175.059 176.094 0.175 0.000 1.065 86 V CA -0.785 61.639 62.300 0.208 0.000 0.894 86 V CB 2.129 34.177 31.823 0.374 0.000 1.004 86 V HN 0.992 nan 8.190 nan 0.000 0.424 87 R N 4.982 125.578 120.500 0.160 0.000 2.438 87 R HA 0.471 4.812 4.340 0.000 0.000 0.287 87 R C -0.016 176.358 176.300 0.124 0.000 1.077 87 R CA 0.080 56.249 56.100 0.115 0.000 1.034 87 R CB 0.757 31.107 30.300 0.084 0.000 0.993 87 R HN 0.808 nan 8.270 nan 0.000 0.459 88 Q N 2.814 122.673 119.800 0.099 0.000 2.169 88 Q HA 0.198 4.538 4.340 0.000 0.000 0.234 88 Q C 0.466 176.506 176.000 0.065 0.000 0.980 88 Q CA -0.507 55.351 55.803 0.092 0.000 0.941 88 Q CB 0.721 29.510 28.738 0.085 0.000 1.199 88 Q HN 0.598 nan 8.270 nan 0.000 0.496 89 K N 0.636 121.069 120.400 0.056 0.000 2.097 89 K HA -0.143 4.178 4.320 0.000 0.000 0.205 89 K C 0.799 177.418 176.600 0.031 0.000 1.050 89 K CA 1.538 57.849 56.287 0.040 0.000 0.938 89 K CB 0.107 32.628 32.500 0.034 0.000 0.718 89 K HN 0.575 nan 8.250 nan 0.000 0.442 90 D N 0.284 120.703 120.400 0.032 0.000 2.324 90 D HA -0.038 4.603 4.640 0.000 0.000 0.235 90 D C -0.011 176.302 176.300 0.022 0.000 1.095 90 D CA 0.214 54.228 54.000 0.024 0.000 0.871 90 D CB 0.059 40.872 40.800 0.023 0.000 0.906 90 D HN 0.064 nan 8.370 nan 0.000 0.522 91 K N -1.284 119.132 120.400 0.027 0.000 3.553 91 K HA -0.198 4.123 4.320 0.000 0.000 0.303 91 K C 0.414 177.029 176.600 0.025 0.000 1.327 91 K CA 1.051 57.352 56.287 0.023 0.000 0.983 91 K CB -1.930 30.577 32.500 0.011 0.000 1.275 91 K HN 0.461 nan 8.250 nan 0.000 0.453 92 S N 0.558 116.277 115.700 0.032 0.000 2.634 92 S HA 0.600 5.071 4.470 0.000 0.000 0.261 92 S C 0.278 174.908 174.600 0.049 0.000 1.271 92 S CA -0.738 57.483 58.200 0.036 0.000 0.985 92 S CB 1.087 64.310 63.200 0.038 0.000 0.968 92 S HN 0.242 nan 8.310 nan 0.000 0.568 93 I N 0.908 121.507 120.570 0.050 0.000 2.465 93 I HA 0.444 4.614 4.170 0.000 0.000 0.291 93 I C -0.113 176.045 176.117 0.068 0.000 1.014 93 I CA -0.629 60.706 61.300 0.059 0.000 1.093 93 I CB 1.950 39.973 38.000 0.039 0.000 1.267 93 I HN 0.583 nan 8.210 nan 0.000 0.431 94 K N 5.168 125.624 120.400 0.093 0.000 2.207 94 K HA 0.736 5.056 4.320 0.000 0.000 0.255 94 K C -1.303 175.337 176.600 0.066 0.000 0.941 94 K CA -0.842 55.514 56.287 0.116 0.000 0.825 94 K CB 3.046 35.661 32.500 0.191 0.000 1.119 94 K HN 0.249 nan 8.250 nan 0.000 0.430 95 V N 4.369 124.299 119.914 0.027 0.000 2.483 95 V HA 0.479 4.599 4.120 0.000 0.000 0.297 95 V C -0.965 175.117 176.094 -0.019 0.000 1.027 95 V CA -0.843 61.380 62.300 -0.128 0.000 0.855 95 V CB 0.636 32.340 31.823 -0.197 0.000 0.995 95 V HN 0.689 nan 8.190 nan 0.000 0.424 96 F N 3.430 123.345 119.950 -0.059 0.000 2.588 96 F HA 0.824 5.351 4.527 0.000 0.000 0.314 96 F C -0.856 174.963 175.800 0.032 0.000 1.069 96 F CA -1.751 56.258 58.000 0.015 0.000 0.931 96 F CB 1.219 40.193 39.000 -0.044 0.000 1.260 96 F HN 0.323 nan 8.300 nan 0.000 0.465 97 L N 2.816 124.264 121.223 0.375 0.000 2.525 97 L HA 0.137 4.477 4.340 0.000 0.000 0.278 97 L C 0.490 177.423 176.870 0.105 0.000 1.218 97 L CA 0.476 55.447 54.840 0.217 0.000 0.878 97 L CB -0.170 41.966 42.059 0.129 0.000 1.127 97 L HN 0.787 nan 8.230 nan 0.000 0.492 98 N N 4.997 123.666 118.700 -0.051 0.000 3.303 98 N HA 0.097 4.838 4.740 0.000 0.000 0.304 98 N C -1.086 174.397 175.510 -0.046 0.000 1.302 98 N CA 0.190 53.178 53.050 -0.102 0.000 1.213 98 N CB -0.256 38.104 38.487 -0.213 0.000 1.481 98 N HN 0.676 nan 8.380 nan 0.000 0.546 99 Q N 1.254 121.052 119.800 -0.004 0.000 2.296 99 Q HA 0.160 4.500 4.340 0.000 0.000 0.254 99 Q C -1.335 174.692 176.000 0.046 0.000 0.936 99 Q CA -0.596 55.219 55.803 0.020 0.000 0.834 99 Q CB 1.152 29.902 28.738 0.021 0.000 1.340 99 Q HN 0.335 nan 8.270 nan 0.000 0.428 100 C N 4.274 123.626 119.300 0.086 0.000 2.648 100 C HA 0.225 4.685 4.460 0.000 0.000 0.419 100 C C 1.529 176.630 174.990 0.186 0.000 1.352 100 C CA 0.054 59.182 59.018 0.183 0.000 1.816 100 C CB -0.247 27.620 27.740 0.211 0.000 2.598 100 C HN 0.929 nan 8.230 nan 0.000 0.598 101 R N 2.268 122.960 120.500 0.320 0.000 2.323 101 R HA -0.034 4.306 4.340 0.000 0.000 0.198 101 R C 1.860 178.334 176.300 0.290 0.000 0.988 101 R CA 0.339 56.667 56.100 0.380 0.000 1.041 101 R CB -0.304 30.366 30.300 0.616 0.000 0.926 101 R HN 0.854 nan 8.270 nan 0.000 0.476 102 H N 0.233 119.195 119.070 -0.180 0.000 2.266 102 H HA 0.009 4.565 4.556 0.000 0.000 0.308 102 H C 0.884 176.045 175.328 -0.277 0.000 1.057 102 H CA 1.209 56.917 56.048 -0.566 0.000 1.330 102 H CB 0.531 29.417 29.762 -1.461 0.000 1.400 102 H HN -0.076 nan 8.280 nan 0.000 0.503 103 R N -0.884 119.428 120.500 -0.314 0.000 2.563 103 R HA 0.174 4.514 4.340 0.000 0.000 0.443 103 R C 0.106 176.416 176.300 0.016 0.000 0.956 103 R CA 0.628 56.599 56.100 -0.216 0.000 1.141 103 R CB 0.505 30.597 30.300 -0.346 0.000 1.553 103 R HN 0.622 nan 8.270 nan 0.000 0.577 104 G N 0.932 109.759 108.800 0.046 0.000 2.132 104 G HA2 -0.315 3.646 3.960 0.000 0.000 0.234 104 G HA3 -0.315 3.646 3.960 0.000 0.000 0.234 104 G C -0.052 174.901 174.900 0.089 0.000 0.989 104 G CA 0.410 45.552 45.100 0.069 0.000 0.676 104 G HN 0.274 nan 8.290 nan 0.000 0.522 105 M N 0.776 120.455 119.600 0.132 0.000 2.242 105 M HA 0.571 5.051 4.480 0.000 0.000 0.344 105 M C 0.816 177.168 176.300 0.086 0.000 1.140 105 M CA -1.195 54.180 55.300 0.126 0.000 1.160 105 M CB 0.540 33.264 32.600 0.207 0.000 1.491 105 M HN 0.266 nan 8.290 nan 0.000 0.459 106 R N 3.930 124.462 120.500 0.054 0.000 2.421 106 R HA 0.076 4.416 4.340 0.000 0.000 0.305 106 R C 0.523 176.850 176.300 0.045 0.000 1.039 106 R CA -0.224 55.891 56.100 0.025 0.000 1.003 106 R CB 0.150 30.458 30.300 0.014 0.000 0.959 106 R HN 0.798 nan 8.270 nan 0.000 0.427 107 I N 3.481 124.058 120.570 0.011 0.000 2.277 107 I HA -0.139 4.031 4.170 0.000 0.000 0.243 107 I C 1.175 177.328 176.117 0.060 0.000 1.094 107 I CA 0.723 62.047 61.300 0.040 0.000 1.393 107 I CB -0.846 37.087 38.000 -0.112 0.000 1.078 107 I HN 0.580 nan 8.210 nan 0.000 0.417 108 C N 2.902 122.166 119.300 -0.061 0.000 2.264 108 C HA 0.426 4.887 4.460 0.000 0.000 0.324 108 C C 1.598 176.580 174.990 -0.013 0.000 1.267 108 C CA -0.539 58.444 59.018 -0.059 0.000 1.618 108 C CB -0.129 27.398 27.740 -0.355 0.000 2.278 108 C HN 0.363 nan 8.230 nan 0.000 0.499 109 R N 2.911 123.448 120.500 0.061 0.000 2.397 109 R HA 0.160 4.501 4.340 0.000 0.000 0.241 109 R C 0.837 177.205 176.300 0.114 0.000 0.914 109 R CA 0.072 56.218 56.100 0.077 0.000 1.071 109 R CB 0.410 30.755 30.300 0.075 0.000 1.116 109 R HN 0.829 nan 8.270 nan 0.000 0.524 110 S N -0.962 114.846 115.700 0.181 0.000 2.747 110 S HA 0.264 4.734 4.470 0.000 0.000 0.300 110 S C 0.229 174.982 174.600 0.254 0.000 1.121 110 S CA -0.895 57.438 58.200 0.222 0.000 0.995 110 S CB 1.784 65.151 63.200 0.279 0.000 1.113 110 S HN -0.181 nan 8.310 nan 0.000 0.547 111 D N 1.026 121.527 120.400 0.169 0.000 2.097 111 D HA 0.358 4.998 4.640 0.000 0.000 0.197 111 D C 0.684 177.062 176.300 0.130 0.000 0.984 111 D CA 1.875 55.942 54.000 0.112 0.000 0.826 111 D CB -0.188 40.618 40.800 0.010 0.000 0.973 111 D HN 0.854 nan 8.370 nan 0.000 0.460 112 A N -1.912 120.924 122.820 0.026 0.000 2.586 112 A HA 0.690 5.010 4.320 0.000 0.000 0.291 112 A C -0.119 177.078 177.584 -0.645 0.000 1.062 112 A CA -0.018 51.821 52.037 -0.330 0.000 0.666 112 A CB 1.233 20.098 19.000 -0.225 0.000 1.281 112 A HN 0.375 nan 8.150 nan 0.000 0.421 113 G N 0.074 108.171 108.800 -1.171 0.000 2.356 113 G HA2 0.334 4.294 3.960 0.000 0.000 0.266 113 G HA3 0.334 4.294 3.960 0.000 0.000 0.266 113 G C -1.598 172.860 174.900 -0.736 0.000 1.312 113 G CA -0.126 44.535 45.100 -0.732 0.000 0.922 113 G HN 1.104 nan 8.290 nan 0.000 0.480 114 N N 0.450 119.016 118.700 -0.223 0.000 2.362 114 N HA 0.659 5.399 4.740 0.000 0.000 0.298 114 N C -0.540 175.083 175.510 0.188 0.000 1.048 114 N CA 0.208 53.260 53.050 0.004 0.000 0.858 114 N CB 1.905 40.387 38.487 -0.008 0.000 1.218 114 N HN 1.131 nan 8.380 nan 0.000 0.488 115 A N 2.917 125.858 122.820 0.201 0.000 2.414 115 A HA 0.398 4.718 4.320 0.000 0.000 0.306 115 A C 0.224 177.742 177.584 -0.110 0.000 1.054 115 A CA -0.580 51.437 52.037 -0.033 0.000 0.724 115 A CB 1.498 20.223 19.000 -0.459 0.000 1.267 115 A HN 0.784 nan 8.150 nan 0.000 0.418 116 K N 0.311 120.637 120.400 -0.124 0.000 2.323 116 K HA 0.489 4.809 4.320 0.000 0.000 0.197 116 K C 0.361 176.889 176.600 -0.120 0.000 1.043 116 K CA 1.189 57.426 56.287 -0.083 0.000 0.997 116 K CB 0.592 33.066 32.500 -0.043 0.000 0.807 116 K HN 0.917 nan 8.250 nan 0.000 0.497 117 A N 0.076 122.755 122.820 -0.235 0.000 2.597 117 A HA 0.579 4.900 4.320 0.000 0.000 0.292 117 A C -1.846 175.528 177.584 -0.350 0.000 1.057 117 A CA -0.860 51.063 52.037 -0.190 0.000 0.674 117 A CB 0.540 19.517 19.000 -0.038 0.000 1.278 117 A HN 0.044 nan 8.150 nan 0.000 0.416 118 F N 0.866 120.889 119.950 0.122 0.000 2.458 118 F HA 0.659 5.186 4.527 0.000 0.000 0.336 118 F C 0.591 176.533 175.800 0.236 0.000 1.114 118 F CA -0.102 57.981 58.000 0.138 0.000 0.987 118 F CB 2.751 41.824 39.000 0.121 0.000 1.130 118 F HN 0.440 nan 8.300 nan 0.000 0.458 119 T N 1.847 116.612 114.554 0.352 0.000 2.861 119 T HA 0.214 4.564 4.350 0.000 0.000 0.287 119 T C -1.015 173.872 174.700 0.312 0.000 1.003 119 T CA -0.583 61.699 62.100 0.303 0.000 0.977 119 T CB 1.516 70.488 68.868 0.174 0.000 0.996 119 T HN 0.744 nan 8.240 nan 0.000 0.448 120 C N 3.580 123.095 119.300 0.359 0.000 2.576 120 C HA 0.323 4.783 4.460 0.000 0.000 0.401 120 C C 2.184 177.309 174.990 0.226 0.000 1.314 120 C CA 0.037 59.240 59.018 0.309 0.000 1.855 120 C CB -0.942 27.023 27.740 0.375 0.000 2.537 120 C HN 1.079 nan 8.230 nan 0.000 0.578 121 S N 4.481 120.286 115.700 0.175 0.000 2.453 121 S HA -0.133 4.337 4.470 0.000 0.000 0.231 121 S C 1.497 176.177 174.600 0.133 0.000 1.005 121 S CA 0.892 59.167 58.200 0.126 0.000 0.949 121 S CB -0.482 62.764 63.200 0.077 0.000 0.774 121 S HN 0.941 nan 8.310 nan 0.000 0.510 122 Y N 1.759 122.042 120.300 -0.029 0.000 2.144 122 Y HA -0.089 4.461 4.550 0.000 0.000 0.272 122 Y C 1.960 177.674 175.900 -0.310 0.000 1.092 122 Y CA 1.482 59.455 58.100 -0.212 0.000 1.080 122 Y CB 0.070 38.398 38.460 -0.220 0.000 1.003 122 Y HN 0.388 nan 8.280 nan 0.000 0.477 123 H N -1.138 118.025 119.070 0.154 0.000 2.592 123 H HA 0.272 4.829 4.556 0.001 0.000 0.279 123 H C 0.986 176.402 175.328 0.147 0.000 1.089 123 H CA 0.456 56.529 56.048 0.041 0.000 1.150 123 H CB 0.818 30.479 29.762 -0.168 0.000 1.575 123 H HN 0.619 nan 8.280 nan 0.000 0.547 124 G N 0.080 109.037 108.800 0.261 0.000 2.162 124 G HA2 -0.287 3.674 3.960 0.000 0.000 0.260 124 G HA3 -0.287 3.674 3.960 0.000 0.000 0.260 124 G C -0.336 174.741 174.900 0.295 0.000 0.976 124 G CA -0.263 44.982 45.100 0.243 0.000 0.655 124 G HN 0.239 nan 8.290 nan 0.000 0.533 125 W N 1.183 122.502 121.300 0.031 0.000 2.505 125 W HA 0.553 5.213 4.660 0.000 0.000 0.332 125 W C 0.683 177.068 176.519 -0.224 0.000 1.434 125 W CA -0.113 57.158 57.345 -0.123 0.000 1.320 125 W CB -0.061 29.342 29.460 -0.096 0.000 1.363 125 W HN 0.668 nan 8.180 nan 0.000 0.565 126 A N 5.307 128.019 122.820 -0.179 0.000 2.312 126 A HA 0.779 5.100 4.320 0.000 0.000 0.326 126 A C -1.657 175.700 177.584 -0.379 0.000 1.172 126 A CA -0.457 51.493 52.037 -0.144 0.000 0.821 126 A CB 0.594 19.557 19.000 -0.061 0.000 1.166 126 A HN 0.492 nan 8.150 nan 0.000 0.493 127 Y N 0.698 121.063 120.300 0.109 0.000 2.499 127 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 127 Y C 0.193 176.151 175.900 0.097 0.000 0.987 127 Y CA -1.052 57.096 58.100 0.079 0.000 1.044 127 Y CB 1.649 40.154 38.460 0.075 0.000 1.245 127 Y HN 0.856 nan 8.280 nan 0.000 0.461 128 D N 1.055 121.572 120.400 0.195 0.000 2.398 128 D HA 0.067 4.707 4.640 0.000 0.000 0.247 128 D C 1.124 177.578 176.300 0.256 0.000 1.227 128 D CA -0.463 53.628 54.000 0.152 0.000 0.980 128 D CB 0.636 41.482 40.800 0.077 0.000 1.106 128 D HN 0.642 nan 8.370 nan 0.000 0.493 129 I N -3.603 117.103 120.570 0.226 0.000 2.916 129 I HA 0.017 4.187 4.170 0.000 0.000 0.267 129 I C 1.563 177.906 176.117 0.377 0.000 1.263 129 I CA 0.994 62.523 61.300 0.381 0.000 1.471 129 I CB -0.391 37.750 38.000 0.234 0.000 1.089 129 I HN 0.313 nan 8.210 nan 0.000 0.468 130 A N 1.358 124.299 122.820 0.201 0.000 2.278 130 A HA 0.456 4.776 4.320 0.000 0.000 0.212 130 A C 1.857 179.409 177.584 -0.052 0.000 1.213 130 A CA 0.442 52.562 52.037 0.138 0.000 0.840 130 A CB -0.950 18.102 19.000 0.087 0.000 0.866 130 A HN 0.830 nan 8.150 nan 0.000 0.489 131 G N -0.175 108.447 108.800 -0.296 0.000 2.160 131 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 131 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 131 G C 0.170 174.867 174.900 -0.337 0.000 1.008 131 G CA 0.680 45.200 45.100 -0.967 0.000 0.724 131 G HN 0.766 nan 8.290 nan 0.000 0.514 132 K N 0.127 120.492 120.400 -0.058 0.000 2.227 132 K HA 0.553 4.873 4.320 0.000 0.000 0.280 132 K C 0.444 177.115 176.600 0.118 0.000 1.041 132 K CA -1.094 55.211 56.287 0.029 0.000 0.905 132 K CB 0.533 33.033 32.500 -0.000 0.000 1.068 132 K HN 0.172 nan 8.250 nan 0.000 0.470 133 L N 6.820 128.109 121.223 0.110 0.000 2.530 133 L HA 0.017 4.357 4.340 0.000 0.000 0.273 133 L C 0.416 177.163 176.870 -0.205 0.000 1.141 133 L CA 0.467 55.225 54.840 -0.138 0.000 0.905 133 L CB 0.902 42.886 42.059 -0.124 0.000 1.202 133 L HN 0.623 nan 8.230 nan 0.000 0.473 134 V N 1.399 121.172 119.914 -0.234 0.000 3.635 134 V HA 0.395 4.515 4.120 0.000 0.000 0.266 134 V C 0.600 176.568 176.094 -0.211 0.000 1.316 134 V CA -0.021 62.176 62.300 -0.173 0.000 1.060 134 V CB -0.320 31.446 31.823 -0.096 0.000 0.820 134 V HN 0.835 nan 8.190 nan 0.000 0.447 135 N N 0.032 118.559 118.700 -0.288 0.000 2.425 135 N HA 0.492 5.232 4.740 0.000 0.000 0.289 135 N C -2.037 173.232 175.510 -0.402 0.000 1.074 135 N CA -0.112 52.772 53.050 -0.277 0.000 0.905 135 N CB 3.105 41.483 38.487 -0.182 0.000 1.586 135 N HN 0.068 nan 8.380 nan 0.000 0.490 136 V N 4.425 124.084 119.914 -0.425 0.000 2.376 136 V HA 0.388 4.508 4.120 0.000 0.000 0.287 136 V C -2.178 173.775 176.094 -0.236 0.000 1.015 136 V CA -1.633 60.339 62.300 -0.548 0.000 0.834 136 V CB 1.591 32.878 31.823 -0.893 0.000 1.001 136 V HN 0.586 nan 8.190 nan 0.000 0.428 137 P HA 0.167 nan 4.420 nan 0.000 0.264 137 P C -0.012 177.300 177.300 0.020 0.000 1.183 137 P CA 0.244 63.265 63.100 -0.131 0.000 0.763 137 P CB -0.066 31.619 31.700 -0.024 0.000 0.807 138 F N -0.233 119.727 119.950 0.017 0.000 3.027 138 F HA -0.237 4.291 4.527 0.000 0.000 0.276 138 F C 1.543 177.374 175.800 0.052 0.000 0.967 138 F CA 0.645 58.658 58.000 0.021 0.000 0.929 138 F CB -1.723 37.286 39.000 0.014 0.000 0.873 138 F HN 0.448 nan 8.300 nan 0.000 0.787 139 E N 0.694 120.972 120.200 0.131 0.000 2.072 139 E HA -0.167 4.183 4.350 0.000 0.000 0.190 139 E C 1.981 178.671 176.600 0.150 0.000 0.982 139 E CA 1.347 57.831 56.400 0.139 0.000 0.803 139 E CB 0.138 29.823 29.700 -0.026 0.000 0.755 139 E HN 0.597 nan 8.360 nan 0.000 0.453 140 K N 0.309 120.766 120.400 0.096 0.000 2.063 140 K HA -0.190 4.131 4.320 0.000 0.000 0.208 140 K C 2.053 178.705 176.600 0.087 0.000 1.048 140 K CA 1.722 58.058 56.287 0.080 0.000 0.928 140 K CB -0.038 32.497 32.500 0.058 0.000 0.713 140 K HN 0.033 nan 8.250 nan 0.000 0.442 141 E N -0.072 120.196 120.200 0.113 0.000 2.170 141 E HA -0.036 4.314 4.350 0.000 0.000 0.191 141 E C 1.573 178.174 176.600 0.002 0.000 0.981 141 E CA 1.063 57.504 56.400 0.069 0.000 0.830 141 E CB 0.139 29.901 29.700 0.104 0.000 0.775 141 E HN 0.339 nan 8.360 nan 0.000 0.470 142 A N -0.785 122.040 122.820 0.009 0.000 2.108 142 A HA 0.287 4.607 4.320 0.000 0.000 0.206 142 A C 0.433 177.786 177.584 -0.384 0.000 1.212 142 A CA 0.063 51.986 52.037 -0.190 0.000 0.843 142 A CB 0.223 19.089 19.000 -0.225 0.000 0.902 142 A HN 0.092 nan 8.150 nan 0.000 0.477 154 D N 5.510 125.544 120.400 -0.609 0.000 2.549 154 D HA 0.350 4.990 4.640 0.000 0.000 0.251 154 D C 0.451 176.348 176.300 -0.672 0.000 1.153 154 D CA -0.396 53.305 54.000 -0.499 0.000 0.861 154 D CB 1.911 42.592 40.800 -0.199 0.000 1.207 154 D HN 0.647 nan 8.370 nan 0.000 0.543 155 K N 1.893 121.888 120.400 -0.674 0.000 2.152 155 K HA -0.141 4.179 4.320 0.000 0.000 0.206 155 K C 1.631 178.090 176.600 -0.236 0.000 1.048 155 K CA 1.235 57.227 56.287 -0.492 0.000 0.933 155 K CB 0.061 32.341 32.500 -0.366 0.000 0.721 155 K HN 0.440 nan 8.250 nan 0.000 0.447 156 A N 1.412 124.115 122.820 -0.194 0.000 2.125 156 A HA -0.166 4.154 4.320 0.000 0.000 0.219 156 A C 1.445 178.958 177.584 -0.119 0.000 1.156 156 A CA 1.299 53.261 52.037 -0.124 0.000 0.671 156 A CB -0.158 18.778 19.000 -0.107 0.000 0.794 156 A HN 0.315 nan 8.150 nan 0.000 0.459 157 E N -2.955 117.154 120.200 -0.151 0.000 2.498 157 E HA 0.025 4.376 4.350 0.000 0.000 0.203 157 E C -0.139 176.214 176.600 -0.412 0.000 1.013 157 E CA -0.132 56.117 56.400 -0.252 0.000 0.927 157 E CB 0.151 29.688 29.700 -0.271 0.000 1.012 157 E HN 0.856 nan 8.360 nan 0.000 0.482 158 W N 1.011 122.252 121.300 -0.097 0.000 2.407 158 W HA 0.306 4.967 4.660 0.001 0.000 0.370 158 W C 0.751 177.374 176.519 0.172 0.000 0.928 158 W CA -0.566 56.811 57.345 0.053 0.000 2.005 158 W CB 0.973 30.482 29.460 0.082 0.000 1.171 158 W HN -0.086 nan 8.180 nan 0.000 0.572 159 G N 1.992 110.926 108.800 0.222 0.000 2.572 159 G HA2 0.406 4.366 3.960 0.000 0.000 0.261 159 G HA3 0.406 4.366 3.960 0.000 0.000 0.261 159 G C -2.162 172.813 174.900 0.125 0.000 1.197 159 G CA -0.961 44.278 45.100 0.231 0.000 0.870 159 G HN -0.269 nan 8.290 nan 0.000 0.548 160 P HA 0.067 nan 4.420 nan 0.000 0.269 160 P C -0.035 177.301 177.300 0.059 0.000 1.215 160 P CA -0.601 62.516 63.100 0.029 0.000 0.780 160 P CB 0.925 32.613 31.700 -0.020 0.000 0.898 161 L N 2.777 124.038 121.223 0.063 0.000 2.540 161 L HA -0.012 4.328 4.340 0.000 0.000 0.276 161 L C 0.466 177.508 176.870 0.288 0.000 1.212 161 L CA 0.930 55.818 54.840 0.079 0.000 0.893 161 L CB -0.372 41.633 42.059 -0.090 0.000 1.138 161 L HN 0.286 nan 8.230 nan 0.000 0.491 162 Q N 4.083 124.041 119.800 0.263 0.000 2.241 162 Q HA 0.579 4.919 4.340 0.000 0.000 0.254 162 Q C -0.487 175.713 176.000 0.332 0.000 0.917 162 Q CA -0.396 55.579 55.803 0.287 0.000 0.919 162 Q CB 1.660 30.494 28.738 0.161 0.000 1.237 162 Q HN 0.829 nan 8.270 nan 0.000 0.434 163 A N 3.006 125.910 122.820 0.140 0.000 2.295 163 A HA 0.524 4.844 4.320 0.000 0.000 0.318 163 A C -0.131 177.404 177.584 -0.083 0.000 1.134 163 A CA -0.614 51.333 52.037 -0.150 0.000 0.827 163 A CB 0.659 19.215 19.000 -0.740 0.000 1.136 163 A HN 0.689 nan 8.150 nan 0.000 0.493 164 R N 0.074 120.504 120.500 -0.117 0.000 2.537 164 R HA 0.388 4.728 4.340 0.000 0.000 0.280 164 R C -1.054 175.280 176.300 0.056 0.000 1.058 164 R CA 0.008 56.096 56.100 -0.020 0.000 1.057 164 R CB 0.557 30.829 30.300 -0.047 0.000 0.973 164 R HN 0.393 nan 8.270 nan 0.000 0.438 165 V N 2.295 122.299 119.914 0.150 0.000 2.407 165 V HA 0.599 4.720 4.120 0.000 0.000 0.291 165 V C -0.285 175.932 176.094 0.205 0.000 1.018 165 V CA -0.747 61.659 62.300 0.176 0.000 0.842 165 V CB 1.502 33.374 31.823 0.083 0.000 0.996 165 V HN 0.923 nan 8.190 nan 0.000 0.426 166 A N 3.333 126.297 122.820 0.240 0.000 2.401 166 A HA 0.903 5.223 4.320 0.000 0.000 0.310 166 A C -0.240 177.390 177.584 0.077 0.000 1.075 166 A CA -0.561 51.501 52.037 0.043 0.000 0.746 166 A CB 1.910 20.738 19.000 -0.287 0.000 1.277 166 A HN 0.626 nan 8.150 nan 0.000 0.425 167 T N 1.123 115.700 114.554 0.038 0.000 2.855 167 T HA 0.540 4.891 4.350 0.000 0.000 0.281 167 T C -1.604 173.156 174.700 0.101 0.000 1.007 167 T CA 0.119 62.261 62.100 0.070 0.000 1.009 167 T CB 0.684 69.550 68.868 -0.003 0.000 0.983 167 T HN 0.475 nan 8.240 nan 0.000 0.455 168 Y N 2.515 122.836 120.300 0.034 0.000 2.327 168 Y HA 0.340 4.890 4.550 0.000 0.000 0.325 168 Y C 0.313 176.213 175.900 0.001 0.000 0.999 168 Y CA -0.900 57.200 58.100 -0.000 0.000 1.195 168 Y CB 0.680 39.136 38.460 -0.007 0.000 1.132 168 Y HN 0.728 nan 8.280 nan 0.000 0.455 169 K N 4.799 124.952 120.400 -0.413 0.000 3.356 169 K HA -0.282 4.039 4.320 0.000 0.000 0.270 169 K C 0.989 177.514 176.600 -0.125 0.000 0.901 169 K CA 1.238 57.345 56.287 -0.300 0.000 0.688 169 K CB -1.390 30.870 32.500 -0.401 0.000 1.460 169 K HN 1.222 nan 8.250 nan 0.000 0.458 170 G N -0.837 107.857 108.800 -0.177 0.000 2.345 170 G HA2 -0.287 3.674 3.960 0.000 0.000 0.218 170 G HA3 -0.287 3.674 3.960 0.000 0.000 0.218 170 G C 0.131 174.687 174.900 -0.572 0.000 1.058 170 G CA -0.041 44.806 45.100 -0.421 0.000 0.632 170 G HN 0.216 nan 8.290 nan 0.000 0.508 171 L N 1.827 122.966 121.223 -0.141 0.000 2.349 171 L HA 0.558 4.898 4.340 0.000 0.000 0.275 171 L C 0.347 177.231 176.870 0.023 0.000 1.115 171 L CA -0.743 54.088 54.840 -0.015 0.000 0.820 171 L CB 1.628 43.791 42.059 0.173 0.000 1.135 171 L HN 0.014 nan 8.230 nan 0.000 0.445 172 V N 4.104 123.977 119.914 -0.068 0.000 2.350 172 V HA 0.349 4.469 4.120 0.000 0.000 0.276 172 V C -0.176 175.864 176.094 -0.090 0.000 1.028 172 V CA -0.308 61.984 62.300 -0.013 0.000 0.860 172 V CB 0.864 32.670 31.823 -0.028 0.000 0.990 172 V HN 0.372 nan 8.190 nan 0.000 0.453 173 F N 2.593 122.592 119.950 0.083 0.000 2.483 173 F HA 0.870 5.398 4.527 0.001 0.000 0.329 173 F C 0.478 176.407 175.800 0.215 0.000 1.064 173 F CA -0.446 57.646 58.000 0.152 0.000 0.986 173 F CB 1.964 41.072 39.000 0.181 0.000 1.218 173 F HN 0.549 nan 8.300 nan 0.000 0.484 174 A N 1.967 125.004 122.820 0.361 0.000 2.515 174 A HA 0.668 4.988 4.320 0.000 0.000 0.298 174 A C -1.658 175.740 177.584 -0.311 0.000 1.059 174 A CA -0.643 51.424 52.037 0.050 0.000 0.698 174 A CB 1.861 20.744 19.000 -0.194 0.000 1.289 174 A HN 0.648 nan 8.150 nan 0.000 0.404 175 N N 0.511 118.784 118.700 -0.712 0.000 2.287 175 N HA 0.284 5.024 4.740 0.000 0.000 0.289 175 N C -0.203 174.933 175.510 -0.625 0.000 1.066 175 N CA -0.546 51.939 53.050 -0.943 0.000 0.841 175 N CB 1.330 38.693 38.487 -1.873 0.000 1.599 175 N HN 0.732 nan 8.380 nan 0.000 0.476 176 W N 0.401 121.544 121.300 -0.262 0.000 2.409 176 W HA 0.065 4.726 4.660 0.000 0.000 0.299 176 W C 0.794 177.227 176.519 -0.143 0.000 1.203 176 W CA -0.113 57.142 57.345 -0.151 0.000 1.298 176 W CB 0.128 29.537 29.460 -0.085 0.000 1.127 176 W HN 0.416 nan 8.180 nan 0.000 0.528 177 D N 0.599 121.041 120.400 0.070 0.000 2.358 177 D HA 0.009 4.649 4.640 0.000 0.000 0.258 177 D C 1.113 177.389 176.300 -0.041 0.000 1.223 177 D CA 0.212 54.253 54.000 0.068 0.000 0.886 177 D CB 1.781 42.695 40.800 0.190 0.000 1.120 177 D HN -0.150 nan 8.370 nan 0.000 0.482 178 V N 4.003 123.923 119.914 0.010 0.000 2.809 178 V HA -0.186 3.934 4.120 0.000 0.000 0.256 178 V C 2.037 178.112 176.094 -0.031 0.000 1.080 178 V CA 1.395 63.690 62.300 -0.009 0.000 1.102 178 V CB -0.451 31.384 31.823 0.019 0.000 0.705 178 V HN 0.559 nan 8.190 nan 0.000 0.475 179 Q N -0.107 119.681 119.800 -0.020 0.000 2.360 179 Q HA 0.369 4.709 4.340 0.000 0.000 0.202 179 Q C 1.000 176.782 176.000 -0.363 0.000 0.915 179 Q CA 0.233 56.006 55.803 -0.049 0.000 0.943 179 Q CB 0.322 29.134 28.738 0.124 0.000 1.064 179 Q HN 0.644 nan 8.270 nan 0.000 0.511 180 A N 2.763 125.248 122.820 -0.558 0.000 2.407 180 A HA 0.308 4.628 4.320 0.000 0.000 0.248 180 A C -2.136 175.122 177.584 -0.543 0.000 1.082 180 A CA -1.215 50.148 52.037 -1.123 0.000 0.785 180 A CB -0.156 18.394 19.000 -0.751 0.000 1.020 180 A HN 0.012 nan 8.150 nan 0.000 0.489 181 P HA 0.070 nan 4.420 nan 0.000 0.269 181 P C -0.506 176.897 177.300 0.173 0.000 1.215 181 P CA -0.236 62.785 63.100 -0.132 0.000 0.780 181 P CB 0.410 32.020 31.700 -0.149 0.000 0.898 182 D N 1.814 122.264 120.400 0.084 0.000 2.362 182 D HA -0.067 4.573 4.640 0.000 0.000 0.238 182 D C 1.314 177.422 176.300 -0.319 0.000 1.212 182 D CA -0.506 53.503 54.000 0.015 0.000 0.902 182 D CB 0.809 41.572 40.800 -0.061 0.000 1.180 182 D HN 0.106 nan 8.370 nan 0.000 0.445 183 L N 0.577 121.224 121.223 -0.961 0.000 2.013 183 L HA -0.242 4.098 4.340 0.000 0.000 0.212 183 L C 2.291 178.863 176.870 -0.497 0.000 1.073 183 L CA 1.834 55.949 54.840 -1.208 0.000 0.753 183 L CB -0.700 40.612 42.059 -1.245 0.000 0.890 183 L HN 0.383 nan 8.230 nan 0.000 0.432 184 E N -0.708 119.308 120.200 -0.307 0.000 2.097 184 E HA -0.214 4.136 4.350 0.000 0.000 0.196 184 E C 2.028 178.570 176.600 -0.096 0.000 1.000 184 E CA 2.085 58.395 56.400 -0.150 0.000 0.804 184 E CB -0.609 29.048 29.700 -0.071 0.000 0.740 184 E HN 0.607 nan 8.360 nan 0.000 0.454 185 T N 0.379 114.885 114.554 -0.080 0.000 2.857 185 T HA -0.138 4.212 4.350 0.000 0.000 0.266 185 T C 1.770 176.488 174.700 0.030 0.000 1.048 185 T CA 1.005 63.076 62.100 -0.049 0.000 1.139 185 T CB -0.468 68.348 68.868 -0.087 0.000 0.874 185 T HN 0.237 nan 8.240 nan 0.000 0.455 186 Y N 1.728 122.007 120.300 -0.034 0.000 2.224 186 Y HA -0.020 4.531 4.550 0.001 0.000 0.289 186 Y C 1.947 178.036 175.900 0.316 0.000 1.146 186 Y CA 1.081 59.343 58.100 0.270 0.000 1.182 186 Y CB -0.362 38.231 38.460 0.223 0.000 0.983 186 Y HN 0.101 nan 8.280 nan 0.000 0.524 187 L N -0.679 120.600 121.223 0.094 0.000 2.109 187 L HA 0.030 4.371 4.340 0.000 0.000 0.207 187 L C 2.036 178.895 176.870 -0.019 0.000 1.086 187 L CA 0.701 55.439 54.840 -0.171 0.000 0.760 187 L CB -1.278 40.549 42.059 -0.386 0.000 0.910 187 L HN 0.523 nan 8.230 nan 0.000 0.437 188 G N 1.484 110.314 108.800 0.050 0.000 2.596 188 G HA2 -0.418 3.542 3.960 0.000 0.000 0.295 188 G HA3 -0.418 3.542 3.960 0.000 0.000 0.295 188 G C 0.364 175.331 174.900 0.111 0.000 1.240 188 G CA 0.484 45.652 45.100 0.114 0.000 0.985 188 G HN 0.530 nan 8.290 nan 0.000 0.555 189 D N 1.261 121.787 120.400 0.211 0.000 2.324 189 D HA 0.432 5.073 4.640 0.000 0.000 0.235 189 D C 1.838 178.270 176.300 0.219 0.000 1.095 189 D CA 1.339 55.468 54.000 0.215 0.000 0.871 189 D CB -0.352 40.623 40.800 0.291 0.000 0.906 189 D HN 0.941 nan 8.370 nan 0.000 0.522 190 A N 0.492 123.454 122.820 0.235 0.000 2.178 190 A HA 0.041 4.362 4.320 0.000 0.000 0.211 190 A C 2.196 179.793 177.584 0.022 0.000 1.157 190 A CA -0.021 52.121 52.037 0.176 0.000 0.780 190 A CB -0.288 18.858 19.000 0.244 0.000 0.828 190 A HN 0.077 nan 8.150 nan 0.000 0.476 191 R N 0.322 120.787 120.500 -0.058 0.000 2.083 191 R HA -0.117 4.223 4.340 0.000 0.000 0.237 191 R C -0.693 175.593 176.300 -0.025 0.000 1.137 191 R CA 1.842 57.881 56.100 -0.101 0.000 0.951 191 R CB -1.295 28.963 30.300 -0.069 0.000 0.851 191 R HN 0.440 nan 8.270 nan 0.000 0.434 192 P HA -0.172 nan 4.420 nan 0.000 0.220 192 P C 0.668 177.720 177.300 -0.413 0.000 1.148 192 P CA 1.508 64.424 63.100 -0.307 0.000 0.803 192 P CB -0.079 31.319 31.700 -0.503 0.000 0.782 193 Y N -0.825 119.340 120.300 -0.224 0.000 2.395 193 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 193 Y C 2.803 178.705 175.900 0.004 0.000 1.123 193 Y CA 0.727 58.701 58.100 -0.211 0.000 1.227 193 Y CB -0.902 37.364 38.460 -0.323 0.000 1.012 193 Y HN -0.200 nan 8.280 nan 0.000 0.552 194 M N -0.377 119.345 119.600 0.205 0.000 2.175 194 M HA -0.190 4.290 4.480 0.000 0.000 0.264 194 M C 1.145 177.546 176.300 0.168 0.000 1.063 194 M CA 1.421 56.880 55.300 0.265 0.000 1.119 194 M CB -0.241 32.489 32.600 0.217 0.000 1.377 194 M HN 0.112 nan 8.290 nan 0.000 0.415 195 D N 0.313 120.784 120.400 0.118 0.000 2.218 195 D HA -0.098 4.542 4.640 0.000 0.000 0.204 195 D C 2.084 178.387 176.300 0.004 0.000 0.976 195 D CA 0.984 55.023 54.000 0.064 0.000 0.853 195 D CB -0.309 40.508 40.800 0.028 0.000 0.939 195 D HN 0.148 nan 8.370 nan 0.000 0.481 196 V N 0.826 120.739 119.914 -0.001 0.000 2.380 196 V HA -0.258 3.863 4.120 0.000 0.000 0.251 196 V C 2.320 178.489 176.094 0.125 0.000 1.063 196 V CA 1.572 63.884 62.300 0.021 0.000 1.055 196 V CB -0.355 31.511 31.823 0.072 0.000 0.657 196 V HN 0.262 nan 8.190 nan 0.000 0.455 197 M N -1.412 118.276 119.600 0.147 0.000 2.447 197 M HA 0.087 4.567 4.480 0.000 0.000 0.266 197 M C 1.795 178.128 176.300 0.056 0.000 1.120 197 M CA 1.526 56.912 55.300 0.143 0.000 1.166 197 M CB 0.241 32.873 32.600 0.053 0.000 1.349 197 M HN 0.229 nan 8.290 nan 0.000 0.463 198 L N -1.169 120.073 121.223 0.032 0.000 2.463 198 L HA 0.110 4.450 4.340 0.000 0.000 0.219 198 L C 0.415 177.281 176.870 -0.007 0.000 1.088 198 L CA 0.287 55.138 54.840 0.018 0.000 0.849 198 L CB 0.093 42.180 42.059 0.046 0.000 1.012 198 L HN 0.129 nan 8.230 nan 0.000 0.468 199 D N -0.315 120.075 120.400 -0.016 0.000 2.892 199 D HA 0.123 4.764 4.640 0.000 0.000 0.291 199 D C 1.411 177.677 176.300 -0.056 0.000 1.341 199 D CA 0.031 54.007 54.000 -0.039 0.000 0.844 199 D CB 0.371 41.155 40.800 -0.027 0.000 1.093 199 D HN -0.019 nan 8.370 nan 0.000 0.480 200 R N -0.838 119.626 120.500 -0.061 0.000 2.210 200 R HA 0.141 4.482 4.340 0.000 0.000 0.203 200 R C 0.690 176.947 176.300 -0.072 0.000 1.010 200 R CA 0.666 56.707 56.100 -0.097 0.000 1.008 200 R CB 0.391 30.620 30.300 -0.118 0.000 0.923 200 R HN 0.213 nan 8.270 nan 0.000 0.469 201 T N -2.871 111.659 114.554 -0.040 0.000 2.896 201 T HA 0.301 4.651 4.350 0.000 0.000 0.297 201 T C -2.317 172.366 174.700 -0.029 0.000 1.108 201 T CA -1.879 60.205 62.100 -0.027 0.000 1.004 201 T CB 2.588 71.458 68.868 0.002 0.000 1.159 201 T HN -0.255 nan 8.240 nan 0.000 0.499 202 P HA 0.075 nan 4.420 nan 0.000 0.221 202 P C 1.435 178.720 177.300 -0.024 0.000 1.150 202 P CA 0.782 63.864 63.100 -0.030 0.000 0.800 202 P CB -0.267 31.416 31.700 -0.027 0.000 0.787 203 A N -0.275 122.538 122.820 -0.012 0.000 2.066 203 A HA 0.383 4.703 4.320 0.000 0.000 0.218 203 A C 1.276 178.859 177.584 -0.002 0.000 1.157 203 A CA 1.078 53.112 52.037 -0.006 0.000 0.670 203 A CB -1.254 17.747 19.000 0.003 0.000 0.804 203 A HN 0.416 nan 8.150 nan 0.000 0.453 204 G N -1.447 107.350 108.800 -0.004 0.000 2.796 204 G HA2 0.054 4.015 3.960 0.000 0.000 0.571 204 G HA3 0.054 4.015 3.960 0.000 0.000 0.571 204 G C 0.004 174.920 174.900 0.027 0.000 1.370 204 G CA -0.186 44.918 45.100 0.007 0.000 0.856 204 G HN 1.395 nan 8.290 nan 0.000 0.538 205 T N -2.602 111.990 114.554 0.064 0.000 2.909 205 T HA 0.673 5.023 4.350 0.000 0.000 0.286 205 T C 0.085 174.776 174.700 -0.014 0.000 1.002 205 T CA -0.055 62.065 62.100 0.033 0.000 1.074 205 T CB 2.081 70.980 68.868 0.053 0.000 0.984 205 T HN 1.969 nan 8.240 nan 0.000 0.495 206 V N 1.329 121.142 119.914 -0.168 0.000 2.680 206 V HA 0.743 4.864 4.120 0.000 0.000 0.309 206 V C -0.016 175.819 176.094 -0.432 0.000 1.052 206 V CA -0.986 61.140 62.300 -0.289 0.000 0.908 206 V CB 1.370 33.119 31.823 -0.124 0.000 1.001 206 V HN 1.374 nan 8.190 nan 0.000 0.431 207 A N 6.870 129.318 122.820 -0.621 0.000 2.409 207 A HA 0.578 4.898 4.320 0.000 0.000 0.262 207 A C 0.026 177.500 177.584 -0.182 0.000 1.113 207 A CA -0.302 51.496 52.037 -0.397 0.000 0.790 207 A CB -0.083 18.531 19.000 -0.643 0.000 1.046 207 A HN 0.838 nan 8.150 nan 0.000 0.496 208 I N 2.559 123.103 120.570 -0.043 0.000 2.618 208 I HA 0.092 4.263 4.170 0.000 0.000 0.284 208 I C 1.526 177.668 176.117 0.043 0.000 1.146 208 I CA 0.248 61.554 61.300 0.011 0.000 1.425 208 I CB 0.452 38.488 38.000 0.060 0.000 1.383 208 I HN 0.797 nan 8.210 nan 0.000 0.562 209 G N 4.413 113.229 108.800 0.025 0.000 2.368 209 G HA2 0.380 4.341 3.960 0.000 0.000 0.233 209 G HA3 0.380 4.341 3.960 0.000 0.000 0.233 209 G C 0.324 175.272 174.900 0.080 0.000 1.267 209 G CA 0.403 45.531 45.100 0.047 0.000 0.873 209 G HN 1.193 nan 8.290 nan 0.000 0.539 210 G N 0.353 109.206 108.800 0.088 0.000 3.233 210 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 210 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 210 G C -0.682 174.287 174.900 0.115 0.000 1.153 210 G CA -0.014 45.131 45.100 0.076 0.000 0.853 210 G HN 1.314 nan 8.290 nan 0.000 0.582 211 M N 2.306 121.930 119.600 0.040 0.000 2.085 211 M HA 0.560 5.041 4.480 0.000 0.000 0.309 211 M C 0.125 176.425 176.300 -0.000 0.000 0.947 211 M CA -0.424 54.898 55.300 0.037 0.000 0.918 211 M CB 1.218 33.746 32.600 -0.120 0.000 1.504 211 M HN 0.586 nan 8.290 nan 0.000 0.420 212 Q N 3.999 123.872 119.800 0.121 0.000 2.288 212 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 212 Q C -1.002 175.052 176.000 0.091 0.000 0.932 212 Q CA 0.017 55.938 55.803 0.197 0.000 0.902 212 Q CB 1.114 30.120 28.738 0.446 0.000 1.203 212 Q HN 0.530 nan 8.270 nan 0.000 0.415 213 K N 2.658 123.115 120.400 0.096 0.000 2.471 213 K HA 0.535 4.856 4.320 0.000 0.000 0.252 213 K C -1.508 175.264 176.600 0.286 0.000 0.938 213 K CA -0.608 55.642 56.287 -0.063 0.000 0.796 213 K CB 1.392 33.650 32.500 -0.404 0.000 1.161 213 K HN 0.600 nan 8.250 nan 0.000 0.425 214 W N -0.025 121.358 121.300 0.139 0.000 3.118 214 W HA 0.621 5.282 4.660 0.000 0.000 0.328 214 W C -1.809 174.844 176.519 0.223 0.000 1.239 214 W CA -1.105 56.335 57.345 0.158 0.000 1.176 214 W CB 0.467 30.014 29.460 0.144 0.000 1.433 214 W HN 0.082 nan 8.180 nan 0.000 0.562 215 V N 3.562 123.709 119.914 0.389 0.000 2.398 215 V HA 0.463 4.583 4.120 0.000 0.000 0.286 215 V C -0.063 176.234 176.094 0.338 0.000 1.026 215 V CA -0.843 61.624 62.300 0.279 0.000 0.868 215 V CB 0.989 32.936 31.823 0.206 0.000 0.982 215 V HN 0.521 nan 8.190 nan 0.000 0.443 216 I N 6.916 127.676 120.570 0.316 0.000 2.389 216 I HA 0.369 4.539 4.170 0.000 0.000 0.288 216 I C -2.213 174.049 176.117 0.241 0.000 0.999 216 I CA -2.064 59.436 61.300 0.333 0.000 1.129 216 I CB 2.635 40.917 38.000 0.471 0.000 1.288 216 I HN 0.418 nan 8.210 nan 0.000 0.444 217 P HA 0.060 nan 4.420 nan 0.000 0.235 217 P C -0.526 176.858 177.300 0.141 0.000 1.765 217 P CA 0.005 63.188 63.100 0.138 0.000 1.034 217 P CB -0.465 31.298 31.700 0.105 0.000 1.984 218 C N -0.177 119.224 119.300 0.168 0.000 3.241 218 C HA 0.504 4.964 4.460 0.000 0.000 0.312 218 C C -0.019 175.068 174.990 0.161 0.000 1.350 218 C CA -1.256 57.860 59.018 0.163 0.000 1.415 218 C CB 1.211 29.060 27.740 0.181 0.000 1.770 218 C HN 0.312 nan 8.230 nan 0.000 0.466 219 N N 1.398 120.225 118.700 0.212 0.000 2.453 219 N HA 0.048 4.788 4.740 0.000 0.000 0.253 219 N C 1.162 176.646 175.510 -0.044 0.000 1.252 219 N CA 0.388 53.496 53.050 0.095 0.000 0.917 219 N CB 0.672 39.154 38.487 -0.007 0.000 1.117 219 N HN 1.012 nan 8.380 nan 0.000 0.442 220 W N 4.054 125.309 121.300 -0.075 0.000 2.425 220 W HA -0.031 4.629 4.660 0.000 0.000 0.277 220 W C 0.941 177.237 176.519 -0.372 0.000 1.231 220 W CA 0.246 57.472 57.345 -0.198 0.000 1.248 220 W CB -0.467 29.004 29.460 0.018 0.000 1.117 220 W HN 0.510 nan 8.180 nan 0.000 0.568 221 K N 0.364 120.112 120.400 -1.086 0.000 2.148 221 K HA -0.103 4.217 4.320 0.000 0.000 0.204 221 K C 1.901 178.085 176.600 -0.693 0.000 1.050 221 K CA 1.631 57.244 56.287 -1.123 0.000 0.942 221 K CB -0.617 31.107 32.500 -1.294 0.000 0.724 221 K HN 0.086 nan 8.250 nan 0.000 0.446 222 F N 0.875 120.484 119.950 -0.568 0.000 2.134 222 F HA -0.233 4.294 4.527 0.000 0.000 0.299 222 F C 2.549 177.758 175.800 -0.985 0.000 1.097 222 F CA 0.998 58.556 58.000 -0.738 0.000 1.264 222 F CB -0.304 38.110 39.000 -0.977 0.000 1.001 222 F HN 0.053 nan 8.300 nan 0.000 0.479 223 A N 0.104 122.224 122.820 -1.167 0.000 1.873 223 A HA -0.047 4.273 4.320 0.000 0.000 0.215 223 A C 2.361 179.474 177.584 -0.786 0.000 1.186 223 A CA 1.563 52.713 52.037 -1.479 0.000 0.616 223 A CB -1.279 16.311 19.000 -2.350 0.000 0.823 223 A HN 0.304 nan 8.150 nan 0.000 0.442 224 A N -0.500 121.937 122.820 -0.638 0.000 1.902 224 A HA -0.206 4.114 4.320 0.000 0.000 0.217 224 A C 2.084 179.657 177.584 -0.018 0.000 1.181 224 A CA 1.810 53.773 52.037 -0.123 0.000 0.623 224 A CB -0.543 18.493 19.000 0.060 0.000 0.818 224 A HN 0.621 nan 8.150 nan 0.000 0.443 225 E N -0.661 119.441 120.200 -0.163 0.000 2.106 225 E HA -0.242 4.108 4.350 0.000 0.000 0.192 225 E C 2.218 178.827 176.600 0.015 0.000 0.984 225 E CA 1.288 57.623 56.400 -0.108 0.000 0.806 225 E CB -0.157 29.462 29.700 -0.134 0.000 0.750 225 E HN 0.776 nan 8.360 nan 0.000 0.458 226 Q N -0.686 119.140 119.800 0.043 0.000 2.124 226 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 226 Q C 1.767 177.767 176.000 -0.001 0.000 0.977 226 Q CA 1.294 57.130 55.803 0.055 0.000 0.850 226 Q CB -0.034 28.787 28.738 0.139 0.000 0.901 226 Q HN 0.250 nan 8.270 nan 0.000 0.429 227 F N -0.855 119.141 119.950 0.077 0.000 2.512 227 F HA -0.083 4.444 4.527 0.000 0.000 0.296 227 F C 2.448 178.372 175.800 0.207 0.000 1.110 227 F CA 0.461 58.550 58.000 0.149 0.000 1.446 227 F CB -0.450 38.725 39.000 0.292 0.000 1.092 227 F HN 0.300 nan 8.300 nan 0.000 0.554 228 C N -1.543 117.934 119.300 0.295 0.000 2.457 228 C HA -0.023 4.438 4.460 0.000 0.000 0.278 228 C C 2.632 177.774 174.990 0.254 0.000 1.309 228 C CA 1.649 60.805 59.018 0.231 0.000 1.735 228 C CB -0.751 27.057 27.740 0.114 0.000 1.992 228 C HN 0.454 nan 8.230 nan 0.000 0.493 229 S N -1.734 114.053 115.700 0.145 0.000 2.560 229 S HA 0.146 4.616 4.470 0.000 0.000 0.281 229 S C -0.380 174.242 174.600 0.037 0.000 1.075 229 S CA 0.118 58.399 58.200 0.135 0.000 1.295 229 S CB -0.332 62.899 63.200 0.052 0.000 1.156 229 S HN 0.619 nan 8.310 nan 0.000 0.627 230 D N 1.809 122.110 120.400 -0.164 0.000 2.493 230 D HA 0.354 4.995 4.640 0.000 0.000 0.235 230 D C 0.434 176.699 176.300 -0.059 0.000 1.117 230 D CA -0.268 53.728 54.000 -0.007 0.000 0.930 230 D CB 1.004 41.867 40.800 0.105 0.000 1.010 230 D HN 0.281 nan 8.370 nan 0.000 0.514 231 M N 3.318 122.943 119.600 0.043 0.000 2.501 231 M HA 0.104 4.585 4.480 0.000 0.000 0.261 231 M C 1.218 177.682 176.300 0.274 0.000 1.129 231 M CA 0.572 55.933 55.300 0.102 0.000 1.126 231 M CB -0.168 32.472 32.600 0.068 0.000 1.359 231 M HN 0.478 nan 8.290 nan 0.000 0.471 232 Y N 0.559 120.978 120.300 0.198 0.000 2.151 232 Y HA -0.414 4.137 4.550 0.001 0.000 0.284 232 Y C 2.616 178.474 175.900 -0.069 0.000 1.166 232 Y CA 2.359 60.444 58.100 -0.026 0.000 1.163 232 Y CB -0.276 38.190 38.460 0.010 0.000 0.974 232 Y HN 0.557 nan 8.280 nan 0.000 0.511 233 H N -1.096 117.951 119.070 -0.038 0.000 2.353 233 H HA -0.092 4.465 4.556 0.000 0.000 0.300 233 H C 2.086 177.369 175.328 -0.076 0.000 1.090 233 H CA 1.379 57.347 56.048 -0.133 0.000 1.327 233 H CB -0.777 28.950 29.762 -0.058 0.000 1.383 233 H HN 0.410 nan 8.280 nan 0.000 0.508 234 A N 1.146 123.495 122.820 -0.785 0.000 1.968 234 A HA 0.084 4.404 4.320 0.000 0.000 0.217 234 A C 2.707 180.298 177.584 0.013 0.000 1.169 234 A CA 0.984 52.855 52.037 -0.276 0.000 0.638 234 A CB -0.978 17.915 19.000 -0.178 0.000 0.812 234 A HN 0.602 nan 8.150 nan 0.000 0.446 235 G N -1.063 107.750 108.800 0.022 0.000 2.744 235 G HA2 0.146 4.106 3.960 0.000 0.000 0.211 235 G HA3 0.146 4.106 3.960 0.000 0.000 0.211 235 G C 1.233 176.047 174.900 -0.142 0.000 1.143 235 G CA 1.690 46.836 45.100 0.077 0.000 0.788 235 G HN 0.631 nan 8.290 nan 0.000 0.534 236 T N -2.541 111.865 114.554 -0.247 0.000 3.330 236 T HA 0.141 4.491 4.350 0.000 0.000 0.185 236 T C 2.146 176.740 174.700 -0.177 0.000 0.874 236 T CA 1.582 63.516 62.100 -0.277 0.000 1.268 236 T CB 0.064 68.635 68.868 -0.494 0.000 1.866 236 T HN 0.100 nan 8.240 nan 0.000 0.395 237 T N -1.290 113.148 114.554 -0.193 0.000 3.026 237 T HA 0.159 4.509 4.350 0.000 0.000 0.245 237 T C 2.095 176.705 174.700 -0.149 0.000 1.004 237 T CA 0.862 62.874 62.100 -0.146 0.000 1.069 237 T CB -0.956 67.827 68.868 -0.141 0.000 1.005 237 T HN 0.354 nan 8.240 nan 0.000 0.472 238 T N 1.776 116.216 114.554 -0.191 0.000 2.653 238 T HA -0.152 4.199 4.350 0.000 0.000 0.268 238 T C 1.074 175.564 174.700 -0.349 0.000 1.035 238 T CA 1.603 63.527 62.100 -0.294 0.000 1.154 238 T CB -0.420 68.250 68.868 -0.331 0.000 0.862 238 T HN 0.506 nan 8.240 nan 0.000 0.441 239 H N 0.186 119.236 119.070 -0.033 0.000 2.488 239 H HA 0.395 4.951 4.556 0.000 0.000 0.294 239 H C 1.558 176.796 175.328 -0.149 0.000 1.088 239 H CA -0.283 55.711 56.048 -0.089 0.000 1.086 239 H CB -0.234 29.579 29.762 0.084 0.000 1.569 239 H HN 0.290 nan 8.280 nan 0.000 0.548 240 L N 0.489 121.686 121.223 -0.044 0.000 2.046 240 L HA -0.185 4.156 4.340 0.000 0.000 0.208 240 L C 2.514 179.322 176.870 -0.103 0.000 1.077 240 L CA 1.719 56.523 54.840 -0.061 0.000 0.747 240 L CB -0.263 41.758 42.059 -0.064 0.000 0.896 240 L HN 0.272 nan 8.230 nan 0.000 0.432 241 S N -0.480 115.141 115.700 -0.131 0.000 2.406 241 S HA -0.072 4.398 4.470 0.000 0.000 0.228 241 S C 2.066 176.517 174.600 -0.249 0.000 1.020 241 S CA 0.761 58.868 58.200 -0.155 0.000 0.965 241 S CB -0.854 62.264 63.200 -0.136 0.000 0.798 241 S HN 0.413 nan 8.310 nan 0.000 0.488 242 G N 1.845 110.395 108.800 -0.417 0.000 2.408 242 G HA2 -0.003 3.958 3.960 0.000 0.000 0.217 242 G HA3 -0.003 3.958 3.960 0.000 0.000 0.217 242 G C 1.384 175.882 174.900 -0.669 0.000 1.150 242 G CA 0.834 45.401 45.100 -0.889 0.000 0.776 242 G HN 0.568 nan 8.290 nan 0.000 0.542 243 I N -0.063 120.300 120.570 -0.344 0.000 2.353 243 I HA -0.047 4.123 4.170 0.000 0.000 0.248 243 I C 2.492 178.569 176.117 -0.067 0.000 1.119 243 I CA 0.284 61.542 61.300 -0.069 0.000 1.417 243 I CB -0.110 37.904 38.000 0.023 0.000 1.078 243 I HN 0.134 nan 8.210 nan 0.000 0.421 244 L N 1.217 122.381 121.223 -0.098 0.000 2.079 244 L HA -0.170 4.171 4.340 0.000 0.000 0.210 244 L C 2.549 179.375 176.870 -0.073 0.000 1.081 244 L CA 2.042 56.838 54.840 -0.074 0.000 0.752 244 L CB -0.648 41.364 42.059 -0.079 0.000 0.896 244 L HN 0.202 nan 8.230 nan 0.000 0.433 245 A N -0.887 121.869 122.820 -0.108 0.000 1.972 245 A HA -0.052 4.269 4.320 0.000 0.000 0.219 245 A C 2.251 179.808 177.584 -0.045 0.000 1.169 245 A CA 1.493 53.477 52.037 -0.089 0.000 0.635 245 A CB -1.288 17.634 19.000 -0.131 0.000 0.810 245 A HN 0.523 nan 8.150 nan 0.000 0.446 246 G N -0.241 108.544 108.800 -0.025 0.000 2.603 246 G HA2 0.288 4.249 3.960 0.000 0.000 0.214 246 G HA3 0.288 4.249 3.960 0.000 0.000 0.214 246 G C 0.767 175.675 174.900 0.012 0.000 1.140 246 G CA 0.484 45.596 45.100 0.020 0.000 0.800 246 G HN 0.700 nan 8.290 nan 0.000 0.533 247 I N -0.714 119.856 120.570 0.000 0.000 2.581 247 I HA 0.472 4.643 4.170 0.000 0.000 0.288 247 I C -2.379 173.736 176.117 -0.003 0.000 1.047 247 I CA -2.357 58.943 61.300 0.000 0.000 1.374 247 I CB 0.638 38.636 38.000 -0.002 0.000 1.423 247 I HN -0.243 nan 8.210 nan 0.000 0.549 248 P HA 0.040 nan 4.420 nan 0.000 0.266 248 P C -2.098 175.198 177.300 -0.007 0.000 1.180 248 P CA -0.584 62.515 63.100 -0.002 0.000 0.765 248 P CB -0.154 31.547 31.700 0.001 0.000 0.806 249 P HA -0.162 nan 4.420 nan 0.000 0.218 249 P C 0.983 178.277 177.300 -0.011 0.000 1.148 249 P CA 1.364 64.457 63.100 -0.012 0.000 0.822 249 P CB 0.056 31.749 31.700 -0.012 0.000 0.784 250 E N -1.497 118.699 120.200 -0.007 0.000 2.265 250 E HA -0.048 4.303 4.350 0.000 0.000 0.196 250 E C 1.039 177.635 176.600 -0.006 0.000 0.996 250 E CA 0.599 56.995 56.400 -0.006 0.000 0.832 250 E CB -0.391 29.307 29.700 -0.003 0.000 0.756 250 E HN 0.283 nan 8.360 nan 0.000 0.491 251 M N 1.381 120.977 119.600 -0.007 0.000 2.318 251 M HA 0.155 4.635 4.480 0.000 0.000 0.347 251 M C -1.099 175.195 176.300 -0.011 0.000 1.175 251 M CA -0.729 54.567 55.300 -0.007 0.000 1.075 251 M CB 0.985 33.582 32.600 -0.004 0.000 1.614 251 M HN -0.086 nan 8.290 nan 0.000 0.456 252 D N 2.171 122.564 120.400 -0.011 0.000 2.449 252 D HA 0.281 4.921 4.640 0.000 0.000 0.250 252 D C 0.659 176.950 176.300 -0.014 0.000 1.050 252 D CA -0.726 53.265 54.000 -0.015 0.000 1.024 252 D CB 0.777 41.567 40.800 -0.016 0.000 1.218 252 D HN 0.599 nan 8.370 nan 0.000 0.566 253 L N -0.029 121.183 121.223 -0.019 0.000 2.043 253 L HA -0.218 4.122 4.340 0.000 0.000 0.212 253 L C 2.325 179.187 176.870 -0.013 0.000 1.075 253 L CA 1.965 56.794 54.840 -0.018 0.000 0.752 253 L CB -0.587 41.457 42.059 -0.026 0.000 0.891 253 L HN 0.599 nan 8.230 nan 0.000 0.432 254 S N -1.238 114.455 115.700 -0.012 0.000 2.419 254 S HA -0.228 4.242 4.470 0.000 0.000 0.233 254 S C 1.764 176.361 174.600 -0.004 0.000 1.016 254 S CA 0.893 59.088 58.200 -0.008 0.000 0.974 254 S CB -0.293 62.902 63.200 -0.009 0.000 0.786 254 S HN 0.521 nan 8.310 nan 0.000 0.492 255 Q N 0.919 120.717 119.800 -0.004 0.000 2.331 255 Q HA 0.345 4.685 4.340 0.000 0.000 0.203 255 Q C 0.724 176.725 176.000 0.001 0.000 0.944 255 Q CA 0.534 56.337 55.803 -0.001 0.000 0.892 255 Q CB -0.075 28.662 28.738 -0.001 0.000 0.983 255 Q HN 0.705 nan 8.270 nan 0.000 0.482 256 A N 1.465 124.285 122.820 -0.000 0.000 2.354 256 A HA 0.137 4.457 4.320 0.000 0.000 0.281 256 A C -0.374 177.212 177.584 0.004 0.000 1.174 256 A CA -0.222 51.816 52.037 0.003 0.000 0.828 256 A CB 0.370 19.372 19.000 0.003 0.000 1.099 256 A HN 0.192 nan 8.150 nan 0.000 0.516 257 Q N 1.599 121.401 119.800 0.005 0.000 2.293 257 Q HA 0.440 4.780 4.340 0.000 0.000 0.251 257 Q C -1.134 174.866 176.000 -0.001 0.000 0.930 257 Q CA -0.402 55.404 55.803 0.005 0.000 0.893 257 Q CB 0.489 29.230 28.738 0.005 0.000 1.215 257 Q HN 0.653 nan 8.270 nan 0.000 0.425 258 I N 6.204 126.778 120.570 0.007 0.000 2.315 258 I HA 0.283 4.453 4.170 0.000 0.000 0.291 258 I C -1.975 174.135 176.117 -0.012 0.000 1.006 258 I CA -2.134 59.172 61.300 0.009 0.000 1.265 258 I CB 0.708 38.729 38.000 0.036 0.000 1.387 258 I HN 0.501 nan 8.210 nan 0.000 0.475 259 P HA 0.031 nan 4.420 nan 0.000 0.264 259 P C 0.465 177.728 177.300 -0.061 0.000 1.183 259 P CA 0.074 63.002 63.100 -0.287 0.000 0.763 259 P CB 0.671 31.792 31.700 -0.966 0.000 0.807 260 T N -1.284 113.283 114.554 0.023 0.000 2.992 260 T HA 0.147 4.497 4.350 0.000 0.000 0.255 260 T C 0.481 175.297 174.700 0.194 0.000 0.938 260 T CA -0.150 62.084 62.100 0.223 0.000 0.895 260 T CB 0.132 69.161 68.868 0.268 0.000 1.221 260 T HN 0.186 nan 8.240 nan 0.000 0.512 261 K N 1.615 122.089 120.400 0.123 0.000 2.234 261 K HA 0.633 4.953 4.320 0.000 0.000 0.282 261 K C 0.137 176.825 176.600 0.147 0.000 1.039 261 K CA -0.023 56.366 56.287 0.169 0.000 0.928 261 K CB 1.202 33.790 32.500 0.147 0.000 1.039 261 K HN 0.538 nan 8.250 nan 0.000 0.470 262 G N 1.923 110.760 108.800 0.062 0.000 2.315 262 G HA2 0.088 4.048 3.960 0.000 0.000 0.294 262 G HA3 0.088 4.048 3.960 0.000 0.000 0.294 262 G C -1.723 172.918 174.900 -0.432 0.000 1.300 262 G CA -0.802 44.197 45.100 -0.168 0.000 0.843 262 G HN 0.521 nan 8.290 nan 0.000 0.527 263 N N -0.503 117.589 118.700 -1.013 0.000 2.571 263 N HA 0.564 5.304 4.740 0.000 0.000 0.273 263 N C -1.322 173.178 175.510 -1.683 0.000 1.340 263 N CA -0.566 51.782 53.050 -1.169 0.000 0.789 263 N CB 2.580 40.447 38.487 -1.033 0.000 1.514 263 N HN 0.687 nan 8.380 nan 0.000 0.499 264 Q N 0.881 120.032 119.800 -1.082 0.000 2.347 264 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 264 Q C -1.799 173.968 176.000 -0.387 0.000 1.064 264 Q CA -0.625 54.704 55.803 -0.790 0.000 0.800 264 Q CB 1.934 30.419 28.738 -0.422 0.000 1.304 264 Q HN 0.534 nan 8.270 nan 0.000 0.438 265 F N 3.272 123.020 119.950 -0.336 0.000 2.443 265 F HA 0.589 5.116 4.527 0.000 0.000 0.335 265 F C -1.044 174.682 175.800 -0.123 0.000 1.104 265 F CA -0.735 57.172 58.000 -0.154 0.000 1.013 265 F CB 1.263 40.067 39.000 -0.325 0.000 1.136 265 F HN 0.547 nan 8.300 nan 0.000 0.470 266 R N 5.024 124.973 120.500 -0.919 0.000 2.445 266 R HA 0.766 5.106 4.340 0.000 0.000 0.308 266 R C -1.028 174.455 176.300 -1.361 0.000 0.961 266 R CA -0.808 54.747 56.100 -0.909 0.000 0.862 266 R CB 1.411 31.456 30.300 -0.424 0.000 1.144 266 R HN 0.913 nan 8.270 nan 0.000 0.447 267 A N 3.102 125.329 122.820 -0.988 0.000 2.462 267 A HA 0.340 4.660 4.320 0.000 0.000 0.243 267 A C 1.194 178.671 177.584 -0.178 0.000 1.076 267 A CA 0.432 52.223 52.037 -0.410 0.000 0.773 267 A CB 0.525 19.529 19.000 0.007 0.000 1.010 267 A HN 1.033 nan 8.150 nan 0.000 0.493 268 A N 1.555 124.407 122.820 0.053 0.000 1.972 268 A HA 0.102 4.422 4.320 0.000 0.000 0.219 268 A C 0.547 178.222 177.584 0.153 0.000 1.169 268 A CA 1.598 53.694 52.037 0.098 0.000 0.635 268 A CB -0.231 18.869 19.000 0.167 0.000 0.810 268 A HN 1.242 nan 8.150 nan 0.000 0.446 269 W N -3.299 117.953 121.300 -0.079 0.000 3.296 269 W HA 0.442 5.102 4.660 0.000 0.000 0.314 269 W C 0.454 176.740 176.519 -0.389 0.000 1.238 269 W CA 0.155 57.399 57.345 -0.169 0.000 1.193 269 W CB 0.914 30.326 29.460 -0.079 0.000 1.383 269 W HN 0.782 nan 8.180 nan 0.000 0.545 270 G N 1.756 109.474 108.800 -1.804 0.000 2.184 270 G HA2 0.200 4.160 3.960 0.000 0.000 0.206 270 G HA3 0.200 4.160 3.960 0.000 0.000 0.206 270 G C 1.018 174.609 174.900 -2.181 0.000 0.995 270 G CA 0.647 44.179 45.100 -2.613 0.000 0.651 270 G HN 2.251 nan 8.290 nan 0.000 0.511 271 G N -0.554 107.413 108.800 -1.387 0.000 2.184 271 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 271 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 271 G C 0.403 175.017 174.900 -0.478 0.000 0.975 271 G CA 1.020 45.615 45.100 -0.842 0.000 0.642 271 G HN 1.433 nan 8.290 nan 0.000 0.536 272 H N 0.529 119.477 119.070 -0.204 0.000 2.679 272 H HA 0.556 5.112 4.556 0.000 0.000 0.369 272 H C 0.819 176.107 175.328 -0.066 0.000 1.178 272 H CA 0.661 56.693 56.048 -0.027 0.000 1.419 272 H CB 1.168 30.965 29.762 0.058 0.000 1.458 272 H HN 0.907 nan 8.280 nan 0.000 0.605 273 G N -0.751 108.147 108.800 0.163 0.000 2.667 273 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 273 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 273 G C -1.365 173.632 174.900 0.163 0.000 1.467 273 G CA -0.429 44.716 45.100 0.075 0.000 0.852 273 G HN 0.639 nan 8.290 nan 0.000 0.521 274 S N -1.041 114.755 115.700 0.160 0.000 2.541 274 S HA 0.892 5.362 4.470 0.000 0.000 0.271 274 S C -0.193 174.345 174.600 -0.103 0.000 1.133 274 S CA 0.139 58.361 58.200 0.037 0.000 0.876 274 S CB 1.788 64.998 63.200 0.015 0.000 1.105 274 S HN 1.826 nan 8.310 nan 0.000 0.470 275 G N 1.779 110.222 108.800 -0.596 0.000 2.620 275 G HA2 0.771 4.731 3.960 0.000 0.000 0.301 275 G HA3 0.771 4.731 3.960 0.000 0.000 0.301 275 G C -1.683 172.879 174.900 -0.564 0.000 1.347 275 G CA -0.721 43.915 45.100 -0.774 0.000 0.971 275 G HN 0.932 nan 8.290 nan 0.000 0.488 276 W N 0.516 121.473 121.300 -0.572 0.000 3.248 276 W HA 0.688 5.348 4.660 0.000 0.000 0.311 276 W C -1.836 174.456 176.519 -0.379 0.000 1.258 276 W CA -1.979 55.092 57.345 -0.457 0.000 1.191 276 W CB 0.816 30.087 29.460 -0.315 0.000 1.389 276 W HN 0.538 nan 8.180 nan 0.000 0.561 277 Y N 1.366 121.684 120.300 0.030 0.000 2.301 277 Y HA 0.563 5.113 4.550 0.000 0.000 0.325 277 Y C 0.257 176.260 175.900 0.172 0.000 1.203 277 Y CA -1.111 56.989 58.100 0.001 0.000 1.255 277 Y CB 1.566 40.046 38.460 0.033 0.000 1.232 277 Y HN 0.207 nan 8.280 nan 0.000 0.501 278 V N 2.598 122.713 119.914 0.335 0.000 2.540 278 V HA 0.145 4.265 4.120 0.000 0.000 0.302 278 V C -0.625 175.621 176.094 0.253 0.000 1.035 278 V CA -1.137 61.373 62.300 0.350 0.000 0.873 278 V CB 1.528 33.594 31.823 0.404 0.000 0.992 278 V HN 0.906 nan 8.190 nan 0.000 0.428 279 D N 3.285 123.826 120.400 0.235 0.000 2.689 279 D HA -0.181 4.459 4.640 0.000 0.000 0.237 279 D C 0.245 176.618 176.300 0.123 0.000 1.148 279 D CA 1.046 55.147 54.000 0.167 0.000 0.656 279 D CB -0.347 40.541 40.800 0.146 0.000 1.050 279 D HN 0.830 nan 8.370 nan 0.000 0.426 280 E N -0.708 119.567 120.200 0.125 0.000 3.935 280 E HA 0.234 4.584 4.350 0.000 0.000 0.226 280 E C -1.988 174.654 176.600 0.069 0.000 1.220 280 E CA -1.218 55.212 56.400 0.052 0.000 1.226 280 E CB 0.952 30.621 29.700 -0.052 0.000 1.237 280 E HN -0.019 nan 8.360 nan 0.000 0.417 281 P HA 0.032 nan 4.420 nan 0.000 0.229 281 P C 1.335 178.676 177.300 0.068 0.000 1.160 281 P CA 0.568 63.727 63.100 0.098 0.000 0.777 281 P CB 0.439 32.199 31.700 0.101 0.000 0.814 282 G N 0.738 109.563 108.800 0.042 0.000 2.432 282 G HA2 -0.251 3.710 3.960 0.000 0.000 0.219 282 G HA3 -0.251 3.710 3.960 0.000 0.000 0.219 282 G C 1.691 176.608 174.900 0.029 0.000 1.135 282 G CA 1.206 46.323 45.100 0.028 0.000 0.767 282 G HN 0.421 nan 8.290 nan 0.000 0.550 283 S N 0.197 115.914 115.700 0.028 0.000 2.428 283 S HA 0.011 4.481 4.470 0.000 0.000 0.230 283 S C 2.193 176.862 174.600 0.115 0.000 1.014 283 S CA 1.131 59.367 58.200 0.060 0.000 0.957 283 S CB -0.204 63.007 63.200 0.019 0.000 0.784 283 S HN 0.203 nan 8.310 nan 0.000 0.499 284 L N 0.630 121.923 121.223 0.116 0.000 2.179 284 L HA 0.343 4.683 4.340 0.000 0.000 0.208 284 L C 2.065 178.943 176.870 0.013 0.000 1.096 284 L CA 1.068 55.976 54.840 0.114 0.000 0.779 284 L CB -0.781 41.339 42.059 0.101 0.000 0.922 284 L HN 0.380 nan 8.230 nan 0.000 0.443 285 L N 0.041 121.272 121.223 0.013 0.000 2.056 285 L HA 0.030 4.370 4.340 0.000 0.000 0.207 285 L C 2.427 179.273 176.870 -0.040 0.000 1.078 285 L CA 1.949 56.777 54.840 -0.019 0.000 0.749 285 L CB -0.951 41.112 42.059 0.007 0.000 0.901 285 L HN 0.242 nan 8.230 nan 0.000 0.433 286 A N -1.595 121.222 122.820 -0.006 0.000 2.067 286 A HA -0.037 4.283 4.320 0.000 0.000 0.219 286 A C 2.056 179.643 177.584 0.004 0.000 1.158 286 A CA 1.736 53.782 52.037 0.014 0.000 0.661 286 A CB -0.553 18.479 19.000 0.053 0.000 0.801 286 A HN 0.328 nan 8.150 nan 0.000 0.452 287 V N -1.587 118.275 119.914 -0.086 0.000 2.788 287 V HA 0.039 4.159 4.120 0.000 0.000 0.241 287 V C 2.085 177.958 176.094 -0.368 0.000 1.083 287 V CA 1.158 63.311 62.300 -0.245 0.000 1.103 287 V CB -0.176 31.312 31.823 -0.558 0.000 0.800 287 V HN 0.436 nan 8.190 nan 0.000 0.476 288 M N -0.454 118.901 119.600 -0.407 0.000 2.331 288 M HA 0.410 4.890 4.480 0.000 0.000 0.266 288 M C 0.995 176.804 176.300 -0.818 0.000 1.055 288 M CA 0.969 55.893 55.300 -0.626 0.000 1.048 288 M CB 0.275 32.647 32.600 -0.381 0.000 1.460 288 M HN 0.501 nan 8.290 nan 0.000 0.519 289 G N 1.745 110.276 108.800 -0.447 0.000 2.756 289 G HA2 -0.148 3.813 3.960 0.000 0.000 0.678 289 G HA3 -0.148 3.813 3.960 0.000 0.000 0.678 289 G C -2.344 172.472 174.900 -0.140 0.000 1.349 289 G CA -0.481 44.460 45.100 -0.265 0.000 0.847 289 G HN 0.091 nan 8.290 nan 0.000 0.548 290 P HA -0.022 nan 4.420 nan 0.000 0.217 290 P C 1.612 178.919 177.300 0.012 0.000 1.151 290 P CA 1.492 64.587 63.100 -0.007 0.000 0.828 290 P CB 0.051 31.757 31.700 0.010 0.000 0.788 291 K N -0.124 120.276 120.400 -0.000 0.000 2.026 291 K HA -0.067 4.253 4.320 0.000 0.000 0.208 291 K C 2.156 178.786 176.600 0.050 0.000 1.048 291 K CA 1.172 57.475 56.287 0.026 0.000 0.929 291 K CB -1.148 31.358 32.500 0.009 0.000 0.713 291 K HN -0.067 nan 8.250 nan 0.000 0.439 292 V N 0.727 120.614 119.914 -0.046 0.000 2.358 292 V HA -0.248 3.873 4.120 0.000 0.000 0.246 292 V C 1.959 178.145 176.094 0.153 0.000 1.047 292 V CA 2.148 64.425 62.300 -0.039 0.000 1.035 292 V CB -0.659 30.941 31.823 -0.371 0.000 0.658 292 V HN 0.408 nan 8.190 nan 0.000 0.452 293 T N -0.667 113.934 114.554 0.078 0.000 2.635 293 T HA -0.337 4.014 4.350 0.000 0.000 0.267 293 T C 1.971 176.795 174.700 0.207 0.000 1.040 293 T CA 2.131 64.314 62.100 0.137 0.000 1.156 293 T CB -0.279 68.632 68.868 0.072 0.000 0.863 293 T HN 0.348 nan 8.240 nan 0.000 0.430 294 Q N -0.215 119.685 119.800 0.168 0.000 2.084 294 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 294 Q C 1.895 178.020 176.000 0.209 0.000 0.978 294 Q CA 1.402 57.301 55.803 0.161 0.000 0.844 294 Q CB -0.578 28.234 28.738 0.123 0.000 0.898 294 Q HN 0.740 nan 8.270 nan 0.000 0.426 295 Y N -1.268 119.118 120.300 0.144 0.000 2.274 295 Y HA -0.223 4.327 4.550 0.001 0.000 0.290 295 Y C 1.783 177.817 175.900 0.223 0.000 1.145 295 Y CA 1.640 59.841 58.100 0.168 0.000 1.203 295 Y CB -0.191 38.385 38.460 0.193 0.000 0.984 295 Y HN 0.343 nan 8.280 nan 0.000 0.533 296 W N 0.797 122.155 121.300 0.098 0.000 2.640 296 W HA -0.069 4.591 4.660 0.001 0.000 0.268 296 W C 1.638 178.152 176.519 -0.008 0.000 1.263 296 W CA 1.968 59.334 57.345 0.034 0.000 1.344 296 W CB -0.050 29.508 29.460 0.164 0.000 1.093 296 W HN 0.297 nan 8.180 nan 0.000 0.603 297 T N -2.692 111.975 114.554 0.189 0.000 3.018 297 T HA 0.125 4.475 4.350 0.000 0.000 0.246 297 T C 0.397 175.112 174.700 0.025 0.000 1.026 297 T CA 0.261 62.430 62.100 0.115 0.000 1.081 297 T CB 0.502 69.474 68.868 0.175 0.000 0.970 297 T HN -0.224 nan 8.240 nan 0.000 0.475 298 E N 0.592 120.806 120.200 0.023 0.000 2.359 298 E HA 0.624 4.975 4.350 0.000 0.000 0.266 298 E C 0.277 176.865 176.600 -0.020 0.000 0.920 298 E CA -0.288 56.115 56.400 0.005 0.000 0.788 298 E CB 1.747 31.468 29.700 0.035 0.000 1.279 298 E HN 0.565 nan 8.360 nan 0.000 0.438 299 G N 1.412 110.200 108.800 -0.020 0.000 2.710 299 G HA2 -0.163 3.798 3.960 0.000 0.000 0.668 299 G HA3 -0.163 3.798 3.960 0.000 0.000 0.668 299 G C -2.064 172.806 174.900 -0.049 0.000 1.320 299 G CA -0.325 44.765 45.100 -0.018 0.000 0.860 299 G HN 0.395 nan 8.290 nan 0.000 0.538 300 P HA -0.053 nan 4.420 nan 0.000 0.216 300 P C 1.941 179.193 177.300 -0.080 0.000 1.150 300 P CA 2.814 65.888 63.100 -0.042 0.000 0.837 300 P CB -0.151 31.541 31.700 -0.013 0.000 0.786 301 A N 0.214 122.968 122.820 -0.110 0.000 1.929 301 A HA 0.113 4.434 4.320 0.000 0.000 0.216 301 A C 2.442 179.838 177.584 -0.314 0.000 1.176 301 A CA 1.638 53.558 52.037 -0.195 0.000 0.628 301 A CB -1.328 17.532 19.000 -0.232 0.000 0.816 301 A HN 0.216 nan 8.150 nan 0.000 0.444 302 A N -0.031 122.592 122.820 -0.329 0.000 1.929 302 A HA -0.103 4.218 4.320 0.000 0.000 0.216 302 A C 1.874 179.309 177.584 -0.248 0.000 1.176 302 A CA 1.531 53.362 52.037 -0.343 0.000 0.628 302 A CB -0.437 18.403 19.000 -0.267 0.000 0.816 302 A HN 0.594 nan 8.150 nan 0.000 0.444 303 E N -0.653 119.445 120.200 -0.169 0.000 2.077 303 E HA -0.178 4.172 4.350 0.000 0.000 0.193 303 E C 1.915 178.439 176.600 -0.127 0.000 0.989 303 E CA 1.184 57.508 56.400 -0.126 0.000 0.800 303 E CB -0.239 29.410 29.700 -0.086 0.000 0.746 303 E HN 0.505 nan 8.360 nan 0.000 0.452 304 L N 0.950 122.097 121.223 -0.128 0.000 2.046 304 L HA -0.138 4.202 4.340 0.000 0.000 0.208 304 L C 2.181 178.971 176.870 -0.134 0.000 1.077 304 L CA 2.009 56.782 54.840 -0.111 0.000 0.747 304 L CB -0.620 41.383 42.059 -0.094 0.000 0.896 304 L HN 0.053 nan 8.230 nan 0.000 0.432 305 A N -0.917 121.788 122.820 -0.192 0.000 1.908 305 A HA -0.283 4.037 4.320 0.000 0.000 0.218 305 A C 2.353 179.815 177.584 -0.204 0.000 1.181 305 A CA 1.964 53.866 52.037 -0.226 0.000 0.627 305 A CB -0.749 18.035 19.000 -0.360 0.000 0.818 305 A HN 0.618 nan 8.150 nan 0.000 0.445 306 E N -0.735 119.344 120.200 -0.201 0.000 2.152 306 E HA -0.195 4.155 4.350 0.000 0.000 0.192 306 E C 2.198 178.724 176.600 -0.124 0.000 0.983 306 E CA 0.983 57.282 56.400 -0.168 0.000 0.818 306 E CB -0.079 29.529 29.700 -0.152 0.000 0.758 306 E HN 0.767 nan 8.360 nan 0.000 0.467 307 Q N -0.134 119.604 119.800 -0.104 0.000 2.079 307 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 307 Q C 2.184 178.152 176.000 -0.052 0.000 0.974 307 Q CA 1.073 56.833 55.803 -0.072 0.000 0.840 307 Q CB 0.047 28.747 28.738 -0.063 0.000 0.898 307 Q HN 0.136 nan 8.270 nan 0.000 0.430 308 R N -0.129 120.335 120.500 -0.061 0.000 2.148 308 R HA -0.071 4.269 4.340 0.000 0.000 0.227 308 R C 0.996 177.303 176.300 0.013 0.000 1.103 308 R CA 0.698 56.781 56.100 -0.028 0.000 0.983 308 R CB 0.064 30.334 30.300 -0.051 0.000 0.874 308 R HN 0.124 nan 8.270 nan 0.000 0.451 309 L N -0.211 120.968 121.223 -0.073 0.000 2.791 309 L HA 0.196 4.537 4.340 0.000 0.000 0.239 309 L C 1.715 178.454 176.870 -0.219 0.000 1.203 309 L CA 0.140 54.879 54.840 -0.167 0.000 1.002 309 L CB 0.683 42.613 42.059 -0.215 0.000 1.295 309 L HN 0.134 nan 8.230 nan 0.000 0.504 310 G N -0.461 108.282 108.800 -0.095 0.000 2.418 310 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 310 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 310 G C 1.513 176.356 174.900 -0.094 0.000 1.158 310 G CA 0.957 46.007 45.100 -0.085 0.000 0.771 310 G HN 0.655 nan 8.290 nan 0.000 0.545 311 H N 0.800 119.822 119.070 -0.081 0.000 2.518 311 H HA -0.080 4.477 4.556 0.000 0.000 0.289 311 H C 2.113 177.392 175.328 -0.081 0.000 1.051 311 H CA 1.805 57.810 56.048 -0.071 0.000 1.280 311 H CB -0.814 28.910 29.762 -0.063 0.000 1.380 311 H HN 0.467 nan 8.280 nan 0.000 0.566 312 T N -3.595 110.590 114.554 -0.615 0.000 3.009 312 T HA 0.272 4.622 4.350 0.000 0.000 0.258 312 T C 1.910 176.446 174.700 -0.274 0.000 1.063 312 T CA 1.139 62.954 62.100 -0.474 0.000 1.139 312 T CB -0.294 68.231 68.868 -0.571 0.000 0.890 312 T HN 0.588 nan 8.240 nan 0.000 0.471 313 G N 1.431 110.091 108.800 -0.235 0.000 2.175 313 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 313 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 313 G C 0.070 174.847 174.900 -0.205 0.000 0.982 313 G CA 0.119 45.115 45.100 -0.174 0.000 0.641 313 G HN 0.584 nan 8.290 nan 0.000 0.527 314 M N 2.198 121.653 119.600 -0.241 0.000 2.185 314 M HA 0.306 4.787 4.480 0.000 0.000 0.357 314 M C -1.962 174.231 176.300 -0.179 0.000 1.260 314 M CA -1.468 53.688 55.300 -0.241 0.000 1.124 314 M CB 0.815 33.286 32.600 -0.215 0.000 1.600 314 M HN -0.052 nan 8.290 nan 0.000 0.467 315 P HA 0.088 nan 4.420 nan 0.000 0.252 315 P C 0.585 177.885 177.300 0.001 0.000 1.727 315 P CA -0.068 62.991 63.100 -0.069 0.000 1.134 315 P CB -0.086 31.588 31.700 -0.044 0.000 1.876 316 V N 3.565 123.436 119.914 -0.071 0.000 2.490 316 V HA -0.216 3.904 4.120 0.000 0.000 0.250 316 V C 2.508 178.569 176.094 -0.055 0.000 1.061 316 V CA 1.644 63.893 62.300 -0.084 0.000 1.064 316 V CB -0.981 30.710 31.823 -0.220 0.000 0.670 316 V HN 0.410 nan 8.190 nan 0.000 0.461 317 R N -0.028 120.415 120.500 -0.094 0.000 2.237 317 R HA -0.038 4.303 4.340 0.000 0.000 0.219 317 R C 2.050 178.439 176.300 0.148 0.000 1.080 317 R CA 0.841 56.913 56.100 -0.046 0.000 0.995 317 R CB -0.200 30.060 30.300 -0.067 0.000 0.875 317 R HN 0.479 nan 8.270 nan 0.000 0.462 318 R N -0.315 120.285 120.500 0.167 0.000 2.359 318 R HA 0.230 4.570 4.340 0.000 0.000 0.231 318 R C 0.055 176.550 176.300 0.325 0.000 0.913 318 R CA 0.035 56.275 56.100 0.233 0.000 1.075 318 R CB 0.478 30.899 30.300 0.203 0.000 1.087 318 R HN 0.039 nan 8.270 nan 0.000 0.515 319 M N 1.796 121.609 119.600 0.354 0.000 2.066 319 M HA 0.236 4.717 4.480 0.000 0.000 0.340 319 M C -0.585 175.949 176.300 0.391 0.000 1.053 319 M CA -0.672 54.841 55.300 0.355 0.000 0.983 319 M CB 1.726 34.435 32.600 0.181 0.000 1.520 319 M HN -0.150 nan 8.290 nan 0.000 0.428 320 V N -0.080 120.005 119.914 0.285 0.000 3.126 320 V HA 0.979 5.099 4.120 0.000 0.000 0.314 320 V C 0.620 176.759 176.094 0.076 0.000 1.138 320 V CA -0.281 62.090 62.300 0.119 0.000 1.034 320 V CB 1.455 33.375 31.823 0.162 0.000 1.075 320 V HN 1.002 nan 8.190 nan 0.000 0.442 321 G N 0.796 109.549 108.800 -0.078 0.000 2.390 321 G HA2 -0.291 3.669 3.960 0.000 0.000 0.299 321 G HA3 -0.291 3.669 3.960 0.000 0.000 0.299 321 G C 0.150 174.886 174.900 -0.273 0.000 1.002 321 G CA 1.092 46.125 45.100 -0.111 0.000 0.979 321 G HN 1.308 nan 8.290 nan 0.000 0.513 322 Q N -0.045 119.537 119.800 -0.364 0.000 2.327 322 Q HA 0.491 4.832 4.340 0.000 0.000 0.254 322 Q C 0.526 176.415 176.000 -0.185 0.000 0.952 322 Q CA -0.453 55.222 55.803 -0.213 0.000 0.884 322 Q CB 0.412 29.095 28.738 -0.092 0.000 1.224 322 Q HN 0.848 nan 8.270 nan 0.000 0.422 323 H N 2.093 121.122 119.070 -0.068 0.000 2.690 323 H HA 0.743 5.300 4.556 0.000 0.000 0.368 323 H C -1.140 174.202 175.328 0.025 0.000 1.150 323 H CA -1.076 54.963 56.048 -0.016 0.000 1.174 323 H CB 1.488 31.214 29.762 -0.060 0.000 1.684 323 H HN 0.634 nan 8.280 nan 0.000 0.538 324 M N 1.659 121.335 119.600 0.128 0.000 2.471 324 M HA 0.479 4.959 4.480 0.000 0.000 0.284 324 M C -1.821 174.388 176.300 -0.152 0.000 1.203 324 M CA -0.251 54.998 55.300 -0.085 0.000 0.915 324 M CB 2.591 34.990 32.600 -0.334 0.000 1.734 324 M HN 0.884 nan 8.290 nan 0.000 0.485 325 T N 4.294 118.833 114.554 -0.025 0.000 2.937 325 T HA 0.492 4.842 4.350 0.000 0.000 0.297 325 T C -0.819 173.985 174.700 0.174 0.000 0.991 325 T CA -0.530 61.610 62.100 0.067 0.000 0.990 325 T CB 1.125 70.132 68.868 0.233 0.000 0.991 325 T HN 0.427 nan 8.240 nan 0.000 0.440 326 I N 3.911 124.606 120.570 0.208 0.000 2.322 326 I HA 0.239 4.409 4.170 0.000 0.000 0.292 326 I C 0.404 176.846 176.117 0.541 0.000 1.060 326 I CA -1.007 60.536 61.300 0.404 0.000 1.309 326 I CB -0.505 37.686 38.000 0.318 0.000 1.415 326 I HN 0.644 nan 8.210 nan 0.000 0.492 327 F N 10.391 130.631 119.950 0.485 0.000 2.607 327 F HA 0.112 4.640 4.527 0.001 0.000 0.374 327 F C -1.375 174.667 175.800 0.404 0.000 1.104 327 F CA -0.668 57.511 58.000 0.298 0.000 1.296 327 F CB 0.625 39.647 39.000 0.035 0.000 1.085 327 F HN 0.386 nan 8.300 nan 0.000 0.584 328 P HA 0.009 nan 4.420 nan 0.000 0.216 328 P C 0.440 177.692 177.300 -0.080 0.000 1.151 328 P CA 1.417 63.955 63.100 -0.936 0.000 0.863 328 P CB 0.141 30.996 31.700 -1.408 0.000 0.790 329 T N -4.751 109.843 114.554 0.066 0.000 3.339 329 T HA 0.241 4.591 4.350 0.000 0.000 0.292 329 T C -0.035 174.784 174.700 0.198 0.000 1.012 329 T CA -0.444 61.842 62.100 0.310 0.000 0.937 329 T CB -1.482 67.516 68.868 0.218 0.000 1.164 329 T HN 0.022 nan 8.240 nan 0.000 0.509 330 C N 2.674 122.114 119.300 0.234 0.000 2.206 330 C HA 0.755 5.215 4.460 0.000 0.000 0.324 330 C C -0.006 175.077 174.990 0.154 0.000 1.120 330 C CA -0.223 58.912 59.018 0.196 0.000 1.546 330 C CB -1.501 26.499 27.740 0.434 0.000 2.023 330 C HN 0.595 nan 8.230 nan 0.000 0.448 331 S N 4.801 120.489 115.700 -0.021 0.000 2.537 331 S HA 0.933 5.404 4.470 0.000 0.000 0.301 331 S C -0.760 173.801 174.600 -0.066 0.000 1.092 331 S CA -0.359 57.788 58.200 -0.088 0.000 1.048 331 S CB 1.102 64.278 63.200 -0.039 0.000 1.053 331 S HN 0.779 nan 8.310 nan 0.000 0.501 332 F N -0.445 119.574 119.950 0.114 0.000 2.686 332 F HA 0.675 5.202 4.527 0.000 0.000 0.311 332 F C -1.730 174.191 175.800 0.200 0.000 1.128 332 F CA -1.453 56.596 58.000 0.082 0.000 0.946 332 F CB 0.921 39.922 39.000 0.002 0.000 1.336 332 F HN 0.251 nan 8.300 nan 0.000 0.457 333 L N 2.073 123.492 121.223 0.328 0.000 2.356 333 L HA 0.402 4.742 4.340 0.000 0.000 0.264 333 L C -2.133 174.737 176.870 -0.000 0.000 1.029 333 L CA -1.597 53.294 54.840 0.085 0.000 0.897 333 L CB 1.280 43.321 42.059 -0.030 0.000 1.256 333 L HN 0.392 nan 8.230 nan 0.000 0.444 334 P HA -0.154 nan 4.420 nan 0.000 0.216 334 P C 1.420 178.654 177.300 -0.110 0.000 1.153 334 P CA 1.417 64.580 63.100 0.105 0.000 0.858 334 P CB 0.180 32.006 31.700 0.211 0.000 0.789 335 T N -1.602 112.649 114.554 -0.506 0.000 2.867 335 T HA -0.085 4.265 4.350 0.000 0.000 0.268 335 T C 1.262 175.692 174.700 -0.449 0.000 1.057 335 T CA 1.213 62.686 62.100 -1.044 0.000 1.136 335 T CB -0.916 67.292 68.868 -1.099 0.000 0.874 335 T HN 0.200 nan 8.240 nan 0.000 0.466 336 F N 0.697 120.617 119.950 -0.050 0.000 2.749 336 F HA 0.308 4.835 4.527 0.001 0.000 0.300 336 F C 0.720 176.688 175.800 0.281 0.000 1.103 336 F CA -0.763 57.350 58.000 0.187 0.000 1.342 336 F CB -0.230 38.856 39.000 0.145 0.000 1.098 336 F HN -0.025 nan 8.300 nan 0.000 0.586 337 N N 1.235 120.057 118.700 0.204 0.000 2.747 337 N HA -0.252 4.488 4.740 0.000 0.000 0.249 337 N C -0.635 174.921 175.510 0.076 0.000 1.107 337 N CA 0.445 53.524 53.050 0.049 0.000 0.707 337 N CB -1.894 36.470 38.487 -0.204 0.000 1.054 337 N HN 0.434 nan 8.380 nan 0.000 0.555 338 N N 0.639 119.410 118.700 0.118 0.000 2.419 338 N HA 0.435 5.175 4.740 0.000 0.000 0.277 338 N C -0.687 174.807 175.510 -0.026 0.000 1.006 338 N CA -0.207 52.883 53.050 0.066 0.000 0.923 338 N CB 0.864 39.398 38.487 0.079 0.000 1.140 338 N HN 0.147 nan 8.380 nan 0.000 0.488 339 I N 3.433 123.852 120.570 -0.251 0.000 2.465 339 I HA 0.407 4.577 4.170 0.000 0.000 0.291 339 I C -0.204 175.617 176.117 -0.493 0.000 1.014 339 I CA -0.875 60.181 61.300 -0.407 0.000 1.093 339 I CB 1.696 39.186 38.000 -0.850 0.000 1.267 339 I HN 0.298 nan 8.210 nan 0.000 0.431 340 R N 6.869 127.082 120.500 -0.479 0.000 2.599 340 R HA 0.677 5.017 4.340 0.000 0.000 0.295 340 R C -1.043 174.764 176.300 -0.821 0.000 0.963 340 R CA -0.809 54.847 56.100 -0.741 0.000 0.883 340 R CB 2.275 31.820 30.300 -1.259 0.000 1.171 340 R HN 0.551 nan 8.270 nan 0.000 0.450 341 I N 1.550 121.704 120.570 -0.693 0.000 2.404 341 I HA 0.385 4.555 4.170 0.000 0.000 0.293 341 I C -0.631 174.978 176.117 -0.847 0.000 0.992 341 I CA -0.872 60.009 61.300 -0.699 0.000 1.149 341 I CB 1.212 38.936 38.000 -0.461 0.000 1.315 341 I HN 0.358 nan 8.210 nan 0.000 0.446 342 W N 4.673 125.764 121.300 -0.348 0.000 2.314 342 W HA 0.408 5.068 4.660 0.000 0.000 0.310 342 W C -0.040 176.219 176.519 -0.432 0.000 1.075 342 W CA -0.588 56.583 57.345 -0.290 0.000 1.253 342 W CB 0.269 29.688 29.460 -0.068 0.000 1.238 342 W HN 0.339 nan 8.180 nan 0.000 0.440 343 H N 4.407 123.424 119.070 -0.090 0.000 2.594 343 H HA 0.205 4.761 4.556 0.001 0.000 0.304 343 H C -2.049 173.164 175.328 -0.192 0.000 1.068 343 H CA -2.266 53.615 56.048 -0.279 0.000 1.308 343 H CB 0.828 30.285 29.762 -0.508 0.000 1.409 343 H HN 0.089 nan 8.280 nan 0.000 0.460 344 P HA 0.076 nan 4.420 nan 0.000 0.267 344 P C 0.186 177.482 177.300 -0.006 0.000 1.205 344 P CA -0.318 62.733 63.100 -0.081 0.000 0.765 344 P CB 1.028 32.484 31.700 -0.407 0.000 0.828 345 R N 2.522 123.034 120.500 0.020 0.000 2.782 345 R HA 0.471 4.811 4.340 0.000 0.000 0.293 345 R C 0.682 176.865 176.300 -0.195 0.000 1.333 345 R CA -0.219 55.849 56.100 -0.053 0.000 1.479 345 R CB 0.314 30.594 30.300 -0.033 0.000 1.306 345 R HN 0.900 nan 8.270 nan 0.000 0.654 346 G N 1.982 110.431 108.800 -0.586 0.000 2.712 346 G HA2 -0.196 3.765 3.960 0.000 0.000 0.683 346 G HA3 -0.196 3.765 3.960 0.000 0.000 0.683 346 G C -2.112 172.267 174.900 -0.869 0.000 1.320 346 G CA -0.729 43.729 45.100 -1.070 0.000 0.847 346 G HN 0.076 nan 8.290 nan 0.000 0.553 347 P HA 0.050 nan 4.420 nan 0.000 0.236 347 P C 0.747 178.048 177.300 0.002 0.000 1.177 347 P CA 0.899 63.935 63.100 -0.106 0.000 0.773 347 P CB 0.116 31.827 31.700 0.019 0.000 0.878 348 N N -0.127 118.553 118.700 -0.033 0.000 2.204 348 N HA 0.100 4.841 4.740 0.000 0.000 0.219 348 N C 0.099 175.639 175.510 0.050 0.000 1.151 348 N CA 0.188 53.258 53.050 0.035 0.000 0.867 348 N CB 1.392 39.896 38.487 0.028 0.000 1.043 348 N HN 0.335 nan 8.380 nan 0.000 0.516 349 E N 1.123 121.348 120.200 0.041 0.000 2.363 349 E HA 0.378 4.728 4.350 0.000 0.000 0.281 349 E C -1.417 175.244 176.600 0.102 0.000 0.953 349 E CA -0.558 55.886 56.400 0.074 0.000 0.778 349 E CB 2.133 31.858 29.700 0.043 0.000 1.220 349 E HN 0.104 nan 8.360 nan 0.000 0.431 350 I N -1.038 119.621 120.570 0.148 0.000 3.145 350 I HA 0.632 4.802 4.170 0.000 0.000 0.313 350 I C -0.782 175.436 176.117 0.169 0.000 1.122 350 I CA -0.938 60.462 61.300 0.168 0.000 0.987 350 I CB 2.301 40.438 38.000 0.228 0.000 1.236 350 I HN 0.352 nan 8.210 nan 0.000 0.453 351 E N 1.741 122.037 120.200 0.161 0.000 2.199 351 E HA 0.555 4.905 4.350 0.000 0.000 0.269 351 E C -1.447 175.246 176.600 0.155 0.000 0.899 351 E CA -0.940 55.574 56.400 0.191 0.000 0.772 351 E CB 2.877 32.748 29.700 0.286 0.000 1.155 351 E HN 0.435 nan 8.360 nan 0.000 0.408 352 V N 3.294 123.179 119.914 -0.050 0.000 2.350 352 V HA 0.235 4.355 4.120 0.000 0.000 0.276 352 V C -1.008 174.944 176.094 -0.237 0.000 1.028 352 V CA -0.724 61.376 62.300 -0.334 0.000 0.860 352 V CB 0.324 31.617 31.823 -0.883 0.000 0.990 352 V HN 0.618 nan 8.190 nan 0.000 0.453 353 W N 3.786 124.817 121.300 -0.449 0.000 2.296 353 W HA 0.753 5.413 4.660 0.001 0.000 0.316 353 W C 0.148 176.550 176.519 -0.195 0.000 1.022 353 W CA -0.961 56.253 57.345 -0.219 0.000 1.324 353 W CB 1.485 30.924 29.460 -0.034 0.000 1.227 353 W HN 0.622 nan 8.180 nan 0.000 0.409 354 A N 5.405 128.262 122.820 0.060 0.000 2.318 354 A HA 0.909 5.229 4.320 0.000 0.000 0.317 354 A C -1.190 176.557 177.584 0.271 0.000 1.159 354 A CA -0.494 51.595 52.037 0.086 0.000 0.799 354 A CB 0.497 19.604 19.000 0.178 0.000 1.194 354 A HN 0.509 nan 8.150 nan 0.000 0.479 355 F N -0.248 119.768 119.950 0.109 0.000 2.640 355 F HA 0.889 5.417 4.527 0.000 0.000 0.324 355 F C -0.190 175.685 175.800 0.124 0.000 1.077 355 F CA -0.819 57.261 58.000 0.133 0.000 0.965 355 F CB 1.450 40.554 39.000 0.173 0.000 1.351 355 F HN 0.322 nan 8.300 nan 0.000 0.487 356 T N 2.439 117.155 114.554 0.269 0.000 2.885 356 T HA 0.648 4.998 4.350 0.000 0.000 0.285 356 T C -0.593 174.181 174.700 0.122 0.000 1.019 356 T CA -0.609 61.577 62.100 0.143 0.000 1.010 356 T CB 1.637 70.611 68.868 0.175 0.000 1.022 356 T HN 0.528 nan 8.240 nan 0.000 0.466 357 L N 2.372 123.599 121.223 0.007 0.000 2.322 357 L HA 0.902 5.242 4.340 0.000 0.000 0.269 357 L C -0.493 176.288 176.870 -0.149 0.000 1.012 357 L CA -1.229 53.566 54.840 -0.074 0.000 0.815 357 L CB 1.849 43.853 42.059 -0.092 0.000 1.295 357 L HN 0.470 nan 8.230 nan 0.000 0.438 358 V N -2.786 117.037 119.914 -0.150 0.000 3.012 358 V HA 0.431 4.551 4.120 0.000 0.000 0.307 358 V C -1.022 175.017 176.094 -0.091 0.000 1.166 358 V CA -1.104 61.099 62.300 -0.161 0.000 0.974 358 V CB 2.015 33.784 31.823 -0.089 0.000 1.040 358 V HN 0.565 nan 8.190 nan 0.000 0.428 359 D N 2.347 122.723 120.400 -0.040 0.000 2.450 359 D HA 0.286 4.926 4.640 0.000 0.000 0.247 359 D C 1.288 177.594 176.300 0.010 0.000 1.162 359 D CA 0.842 54.854 54.000 0.021 0.000 0.879 359 D CB 1.979 42.845 40.800 0.110 0.000 1.163 359 D HN 0.949 nan 8.370 nan 0.000 0.472 360 A N 3.596 126.417 122.820 0.002 0.000 1.978 360 A HA -0.220 4.100 4.320 0.000 0.000 0.220 360 A C 1.473 179.064 177.584 0.012 0.000 1.170 360 A CA 1.470 53.505 52.037 -0.002 0.000 0.636 360 A CB -0.076 18.923 19.000 -0.002 0.000 0.810 360 A HN 0.596 nan 8.150 nan 0.000 0.448 361 D N -0.235 120.182 120.400 0.029 0.000 2.350 361 D HA 0.338 4.978 4.640 0.000 0.000 0.213 361 D C 0.763 177.099 176.300 0.059 0.000 1.031 361 D CA 0.456 54.478 54.000 0.038 0.000 0.861 361 D CB -0.726 40.097 40.800 0.037 0.000 0.926 361 D HN 0.375 nan 8.370 nan 0.000 0.520 362 A N 2.210 125.072 122.820 0.069 0.000 2.531 362 A HA 0.318 4.638 4.320 0.000 0.000 0.236 362 A C -1.967 175.634 177.584 0.029 0.000 1.062 362 A CA -0.835 51.245 52.037 0.072 0.000 0.760 362 A CB -0.324 18.681 19.000 0.009 0.000 0.995 362 A HN 0.095 nan 8.150 nan 0.000 0.501 363 P HA 0.093 nan 4.420 nan 0.000 0.265 363 P C 0.809 178.108 177.300 -0.003 0.000 1.193 363 P CA 0.695 63.807 63.100 0.020 0.000 0.765 363 P CB 0.727 32.449 31.700 0.036 0.000 0.823 364 A N 3.152 125.977 122.820 0.008 0.000 2.042 364 A HA -0.249 4.071 4.320 0.000 0.000 0.222 364 A C 2.180 179.769 177.584 0.008 0.000 1.167 364 A CA 1.935 53.977 52.037 0.009 0.000 0.649 364 A CB -1.090 17.917 19.000 0.011 0.000 0.809 364 A HN 0.704 nan 8.150 nan 0.000 0.457 365 E N -0.477 119.725 120.200 0.004 0.000 2.106 365 E HA -0.151 4.199 4.350 0.000 0.000 0.192 365 E C 1.675 178.269 176.600 -0.010 0.000 0.984 365 E CA 1.162 57.564 56.400 0.003 0.000 0.806 365 E CB -0.092 29.614 29.700 0.009 0.000 0.750 365 E HN 0.522 nan 8.360 nan 0.000 0.458 366 I N 1.322 121.861 120.570 -0.051 0.000 2.406 366 I HA -0.158 4.012 4.170 0.000 0.000 0.249 366 I C 2.185 178.328 176.117 0.043 0.000 1.122 366 I CA 1.085 62.321 61.300 -0.106 0.000 1.431 366 I CB -0.846 36.904 38.000 -0.417 0.000 1.087 366 I HN 0.090 nan 8.210 nan 0.000 0.424 367 K N 0.543 120.966 120.400 0.039 0.000 2.063 367 K HA -0.247 4.073 4.320 0.000 0.000 0.208 367 K C 2.021 178.688 176.600 0.112 0.000 1.048 367 K CA 1.563 57.904 56.287 0.089 0.000 0.928 367 K CB -0.072 32.450 32.500 0.036 0.000 0.713 367 K HN 0.093 nan 8.250 nan 0.000 0.442 368 E N 1.231 121.471 120.200 0.067 0.000 2.106 368 E HA -0.153 4.197 4.350 0.000 0.000 0.192 368 E C 1.713 178.356 176.600 0.072 0.000 0.984 368 E CA 1.296 57.730 56.400 0.057 0.000 0.806 368 E CB 0.100 29.817 29.700 0.029 0.000 0.750 368 E HN 0.176 nan 8.360 nan 0.000 0.458 369 E N -0.587 119.658 120.200 0.075 0.000 2.072 369 E HA -0.161 4.190 4.350 0.000 0.000 0.191 369 E C 2.083 178.768 176.600 0.141 0.000 0.985 369 E CA 0.890 57.354 56.400 0.106 0.000 0.801 369 E CB -0.444 29.261 29.700 0.009 0.000 0.750 369 E HN 0.460 nan 8.360 nan 0.000 0.452 370 Y N 1.174 121.538 120.300 0.107 0.000 2.181 370 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 370 Y C 2.798 178.775 175.900 0.127 0.000 1.146 370 Y CA 1.624 59.798 58.100 0.123 0.000 1.164 370 Y CB -0.084 38.431 38.460 0.092 0.000 0.982 370 Y HN -0.020 nan 8.280 nan 0.000 0.515 371 R N 0.936 121.583 120.500 0.246 0.000 2.088 371 R HA -0.248 4.092 4.340 0.000 0.000 0.232 371 R C 2.486 178.851 176.300 0.108 0.000 1.136 371 R CA 2.429 58.623 56.100 0.157 0.000 0.926 371 R CB -0.314 30.047 30.300 0.102 0.000 0.837 371 R HN 0.411 nan 8.270 nan 0.000 0.429 372 R N -1.282 119.244 120.500 0.044 0.000 2.115 372 R HA -0.126 4.214 4.340 0.000 0.000 0.230 372 R C 1.800 178.021 176.300 -0.131 0.000 1.111 372 R CA 2.061 58.123 56.100 -0.064 0.000 0.976 372 R CB -0.697 29.520 30.300 -0.138 0.000 0.870 372 R HN 0.442 nan 8.270 nan 0.000 0.445 373 H N 0.196 119.253 119.070 -0.020 0.000 2.502 373 H HA 0.133 4.690 4.556 0.001 0.000 0.283 373 H C 1.514 176.793 175.328 -0.082 0.000 1.015 373 H CA 1.328 57.327 56.048 -0.081 0.000 1.298 373 H CB 0.094 29.785 29.762 -0.118 0.000 1.411 373 H HN 0.378 nan 8.280 nan 0.000 0.556 374 N N 0.091 118.895 118.700 0.174 0.000 2.270 374 N HA -0.087 4.653 4.740 0.000 0.000 0.181 374 N C 1.481 177.073 175.510 0.138 0.000 1.016 374 N CA 0.893 54.099 53.050 0.260 0.000 0.870 374 N CB 0.214 38.907 38.487 0.343 0.000 0.979 374 N HN 0.318 nan 8.380 nan 0.000 0.431 375 I N 0.970 121.578 120.570 0.064 0.000 2.233 375 I HA -0.194 3.976 4.170 0.000 0.000 0.243 375 I C 2.645 178.726 176.117 -0.059 0.000 1.093 375 I CA 0.768 62.078 61.300 0.018 0.000 1.380 375 I CB -0.192 37.809 38.000 0.002 0.000 1.067 375 I HN 0.035 nan 8.210 nan 0.000 0.413 376 R N 0.869 121.303 120.500 -0.109 0.000 2.127 376 R HA -0.166 4.174 4.340 0.000 0.000 0.238 376 R C 1.728 177.924 176.300 -0.173 0.000 1.134 376 R CA 1.637 57.651 56.100 -0.142 0.000 0.975 376 R CB 0.005 30.201 30.300 -0.175 0.000 0.865 376 R HN 0.437 nan 8.270 nan 0.000 0.447 377 N N -1.258 117.246 118.700 -0.327 0.000 2.545 377 N HA 0.009 4.749 4.740 0.000 0.000 0.190 377 N C 0.206 175.380 175.510 -0.560 0.000 1.043 377 N CA 0.758 53.438 53.050 -0.616 0.000 0.879 377 N CB 0.381 37.973 38.487 -1.491 0.000 1.210 377 N HN 0.101 nan 8.380 nan 0.000 0.437 378 F N 0.939 120.959 119.950 0.116 0.000 2.764 378 F HA 0.355 4.882 4.527 0.000 0.000 0.310 378 F C 0.978 176.880 175.800 0.169 0.000 1.124 378 F CA -1.004 57.106 58.000 0.184 0.000 1.252 378 F CB -0.279 38.863 39.000 0.237 0.000 1.010 378 F HN -0.193 nan 8.300 nan 0.000 0.518 379 S N 0.023 115.784 115.700 0.102 0.000 2.713 379 S HA 0.680 5.151 4.470 0.000 0.000 0.277 379 S C 1.640 175.922 174.600 -0.531 0.000 1.168 379 S CA -0.136 58.007 58.200 -0.096 0.000 0.994 379 S CB 1.336 64.501 63.200 -0.057 0.000 1.054 379 S HN 0.142 nan 8.310 nan 0.000 0.555 380 A N 0.340 122.585 122.820 -0.959 0.000 1.986 380 A HA 0.115 4.436 4.320 0.000 0.000 0.220 380 A C 1.844 179.109 177.584 -0.532 0.000 1.171 380 A CA 1.654 52.988 52.037 -1.171 0.000 0.640 380 A CB -1.510 16.985 19.000 -0.841 0.000 0.811 380 A HN 1.235 nan 8.150 nan 0.000 0.451 381 G N -0.924 107.686 108.800 -0.317 0.000 3.393 381 G HA2 0.427 4.388 3.960 0.000 0.000 0.255 381 G HA3 0.427 4.388 3.960 0.000 0.000 0.255 381 G C 0.639 175.454 174.900 -0.141 0.000 1.097 381 G CA 0.416 45.403 45.100 -0.189 0.000 0.780 381 G HN 0.721 nan 8.290 nan 0.000 0.540 382 G N 0.252 108.970 108.800 -0.137 0.000 2.432 382 G HA2 0.308 4.269 3.960 0.000 0.000 0.239 382 G HA3 0.308 4.269 3.960 0.000 0.000 0.239 382 G C 1.299 176.161 174.900 -0.063 0.000 1.291 382 G CA 0.296 45.341 45.100 -0.091 0.000 0.863 382 G HN 0.631 nan 8.290 nan 0.000 0.560 383 V N 0.162 120.026 119.914 -0.083 0.000 3.186 383 V HA 0.005 4.125 4.120 0.000 0.000 0.270 383 V C 1.681 177.644 176.094 -0.218 0.000 1.149 383 V CA 1.273 63.487 62.300 -0.143 0.000 1.160 383 V CB -1.005 30.706 31.823 -0.186 0.000 0.758 383 V HN 0.545 nan 8.190 nan 0.000 0.516 384 F N 0.525 120.410 119.950 -0.109 0.000 2.419 384 F HA 0.269 4.796 4.527 0.000 0.000 0.283 384 F C 2.371 178.286 175.800 0.193 0.000 1.044 384 F CA 1.049 59.043 58.000 -0.009 0.000 1.376 384 F CB -0.314 38.580 39.000 -0.176 0.000 1.131 384 F HN 0.160 nan 8.300 nan 0.000 0.585 385 E N 0.862 121.272 120.200 0.350 0.000 2.085 385 E HA -0.244 4.106 4.350 0.000 0.000 0.194 385 E C 1.950 178.611 176.600 0.102 0.000 0.994 385 E CA 1.711 58.283 56.400 0.287 0.000 0.801 385 E CB -0.328 29.512 29.700 0.233 0.000 0.743 385 E HN 0.408 nan 8.360 nan 0.000 0.453 386 Q N -0.240 119.570 119.800 0.018 0.000 2.133 386 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 386 Q C 1.547 177.512 176.000 -0.059 0.000 0.991 386 Q CA 1.797 57.572 55.803 -0.046 0.000 0.867 386 Q CB -0.140 28.559 28.738 -0.066 0.000 0.911 386 Q HN 0.399 nan 8.270 nan 0.000 0.417 387 D N -0.127 120.255 120.400 -0.030 0.000 2.213 387 D HA -0.079 4.561 4.640 0.000 0.000 0.205 387 D C 1.340 177.512 176.300 -0.214 0.000 0.961 387 D CA 0.606 54.542 54.000 -0.105 0.000 0.853 387 D CB -0.173 40.565 40.800 -0.104 0.000 0.967 387 D HN 0.173 nan 8.370 nan 0.000 0.496 388 D N 0.640 120.930 120.400 -0.183 0.000 2.092 388 D HA -0.119 4.521 4.640 0.000 0.000 0.193 388 D C 2.131 177.832 176.300 -0.998 0.000 0.994 388 D CA 1.447 55.121 54.000 -0.543 0.000 0.828 388 D CB -0.362 40.234 40.800 -0.340 0.000 0.963 388 D HN 0.261 nan 8.370 nan 0.000 0.450 389 G N 0.689 109.147 108.800 -0.569 0.000 2.408 389 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 389 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 389 G C 1.570 176.357 174.900 -0.188 0.000 1.150 389 G CA 0.921 45.825 45.100 -0.326 0.000 0.776 389 G HN 0.245 nan 8.290 nan 0.000 0.542 390 E N 1.299 121.389 120.200 -0.183 0.000 2.085 390 E HA -0.131 4.219 4.350 0.000 0.000 0.194 390 E C 2.165 178.684 176.600 -0.135 0.000 0.994 390 E CA 1.774 58.101 56.400 -0.122 0.000 0.801 390 E CB -0.493 29.138 29.700 -0.115 0.000 0.743 390 E HN 0.597 nan 8.360 nan 0.000 0.453 391 N N -0.827 117.741 118.700 -0.221 0.000 2.106 391 N HA -0.129 4.612 4.740 0.000 0.000 0.188 391 N C 1.309 176.766 175.510 -0.089 0.000 1.029 391 N CA 1.317 54.260 53.050 -0.177 0.000 0.848 391 N CB -0.248 38.111 38.487 -0.213 0.000 1.007 391 N HN 0.266 nan 8.380 nan 0.000 0.423 392 W N 0.972 122.150 121.300 -0.204 0.000 2.363 392 W HA 0.018 4.679 4.660 0.000 0.000 0.296 392 W C 2.027 178.402 176.519 -0.240 0.000 1.212 392 W CA 0.117 57.278 57.345 -0.306 0.000 1.260 392 W CB -1.265 28.093 29.460 -0.171 0.000 1.131 392 W HN -0.092 nan 8.180 nan 0.000 0.530 393 V N 0.812 120.781 119.914 0.092 0.000 2.287 393 V HA -0.278 3.842 4.120 0.000 0.000 0.248 393 V C 2.440 178.524 176.094 -0.016 0.000 1.053 393 V CA 2.124 64.452 62.300 0.047 0.000 1.027 393 V CB -0.661 31.189 31.823 0.045 0.000 0.646 393 V HN 0.012 nan 8.190 nan 0.000 0.447 394 E N -0.208 119.961 120.200 -0.050 0.000 2.106 394 E HA -0.101 4.249 4.350 0.000 0.000 0.192 394 E C 2.141 178.679 176.600 -0.104 0.000 0.984 394 E CA 1.114 57.474 56.400 -0.067 0.000 0.806 394 E CB -0.291 29.366 29.700 -0.072 0.000 0.750 394 E HN 0.592 nan 8.360 nan 0.000 0.458 395 I N 0.901 121.360 120.570 -0.186 0.000 2.163 395 I HA -0.320 3.850 4.170 0.000 0.000 0.243 395 I C 2.624 178.616 176.117 -0.208 0.000 1.085 395 I CA 1.245 62.371 61.300 -0.290 0.000 1.347 395 I CB -0.254 37.351 38.000 -0.657 0.000 1.044 395 I HN 0.077 nan 8.210 nan 0.000 0.408 396 Q N 1.276 120.973 119.800 -0.172 0.000 2.124 396 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 396 Q C 2.015 178.017 176.000 0.004 0.000 0.977 396 Q CA 1.784 57.570 55.803 -0.029 0.000 0.850 396 Q CB -0.160 28.592 28.738 0.025 0.000 0.901 396 Q HN 0.227 nan 8.270 nan 0.000 0.429 397 K N -0.699 119.695 120.400 -0.011 0.000 2.026 397 K HA -0.055 4.265 4.320 0.000 0.000 0.208 397 K C 1.882 178.485 176.600 0.004 0.000 1.048 397 K CA 1.844 58.133 56.287 0.003 0.000 0.929 397 K CB -1.055 31.443 32.500 -0.003 0.000 0.713 397 K HN 0.274 nan 8.250 nan 0.000 0.439 398 G N 0.783 109.574 108.800 -0.015 0.000 2.442 398 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 398 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 398 G C 1.344 176.252 174.900 0.013 0.000 1.141 398 G CA 0.996 46.091 45.100 -0.009 0.000 0.763 398 G HN 0.334 nan 8.290 nan 0.000 0.554 399 L N -0.047 121.190 121.223 0.024 0.000 2.622 399 L HA 0.086 4.426 4.340 0.000 0.000 0.233 399 L C 2.787 179.700 176.870 0.070 0.000 1.156 399 L CA 0.091 54.966 54.840 0.059 0.000 0.866 399 L CB -0.157 41.961 42.059 0.098 0.000 0.980 399 L HN 0.194 nan 8.230 nan 0.000 0.448 400 R N 0.247 120.782 120.500 0.059 0.000 2.235 400 R HA 0.026 4.367 4.340 0.000 0.000 0.213 400 R C 1.228 177.574 176.300 0.077 0.000 1.059 400 R CA 0.448 56.587 56.100 0.065 0.000 0.997 400 R CB -0.218 30.113 30.300 0.051 0.000 0.884 400 R HN 0.298 nan 8.270 nan 0.000 0.462 401 G N -0.553 108.288 108.800 0.070 0.000 2.503 401 G HA2 -0.049 3.911 3.960 0.000 0.000 0.257 401 G HA3 -0.049 3.911 3.960 0.000 0.000 0.257 401 G C -0.075 174.899 174.900 0.123 0.000 1.214 401 G CA -0.445 44.708 45.100 0.088 0.000 0.839 401 G HN 0.139 nan 8.290 nan 0.000 0.559 402 Y N 0.942 121.258 120.300 0.026 0.000 2.176 402 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 402 Y C 2.422 178.338 175.900 0.026 0.000 1.122 402 Y CA 1.645 59.762 58.100 0.028 0.000 1.128 402 Y CB 0.201 38.674 38.460 0.022 0.000 1.005 402 Y HN 0.336 nan 8.280 nan 0.000 0.509 403 K N 0.586 120.897 120.400 -0.148 0.000 2.365 403 K HA 0.085 4.405 4.320 0.000 0.000 0.199 403 K C 1.979 178.498 176.600 -0.136 0.000 1.045 403 K CA 0.849 57.000 56.287 -0.227 0.000 0.962 403 K CB -0.543 31.919 32.500 -0.063 0.000 0.759 403 K HN 0.438 nan 8.250 nan 0.000 0.469 404 A N 0.984 123.765 122.820 -0.066 0.000 2.206 404 A HA -0.048 4.273 4.320 0.000 0.000 0.211 404 A C 1.533 179.098 177.584 -0.033 0.000 1.158 404 A CA 0.966 52.982 52.037 -0.034 0.000 0.761 404 A CB 0.020 19.019 19.000 -0.001 0.000 0.801 404 A HN 0.168 nan 8.150 nan 0.000 0.473 405 K N -0.543 119.815 120.400 -0.070 0.000 2.438 405 K HA 0.055 4.375 4.320 0.000 0.000 0.206 405 K C 1.346 177.886 176.600 -0.100 0.000 1.081 405 K CA 0.719 56.979 56.287 -0.044 0.000 1.053 405 K CB 0.555 33.060 32.500 0.009 0.000 0.908 405 K HN 0.485 nan 8.250 nan 0.000 0.556 406 S N 0.187 115.770 115.700 -0.195 0.000 2.603 406 S HA 0.071 4.541 4.470 0.000 0.000 0.220 406 S C 0.567 175.096 174.600 -0.117 0.000 0.967 406 S CA -0.004 58.062 58.200 -0.224 0.000 0.920 406 S CB 0.111 63.077 63.200 -0.389 0.000 0.773 406 S HN 0.146 nan 8.310 nan 0.000 0.529 407 Q N 0.940 120.691 119.800 -0.081 0.000 2.389 407 Q HA 0.502 4.842 4.340 0.000 0.000 0.277 407 Q C -3.084 172.893 176.000 -0.037 0.000 1.082 407 Q CA -2.398 53.373 55.803 -0.052 0.000 0.810 407 Q CB 2.249 30.958 28.738 -0.049 0.000 1.374 407 Q HN 0.150 nan 8.270 nan 0.000 0.422 408 P HA 0.136 nan 4.420 nan 0.000 0.275 408 P C -0.912 176.368 177.300 -0.032 0.000 1.228 408 P CA -0.118 62.960 63.100 -0.037 0.000 0.786 408 P CB 0.552 32.228 31.700 -0.039 0.000 0.927 409 L N 2.037 123.238 121.223 -0.036 0.000 2.375 409 L HA 0.308 4.648 4.340 0.000 0.000 0.271 409 L C 0.895 177.740 176.870 -0.042 0.000 1.107 409 L CA -0.550 54.274 54.840 -0.027 0.000 0.806 409 L CB 0.333 42.389 42.059 -0.006 0.000 1.146 409 L HN 0.369 nan 8.230 nan 0.000 0.447 410 N N 1.307 119.992 118.700 -0.025 0.000 2.411 410 N HA 0.393 5.134 4.740 0.000 0.000 0.259 410 N C -0.407 175.087 175.510 -0.027 0.000 1.103 410 N CA -0.066 52.969 53.050 -0.025 0.000 0.954 410 N CB 0.956 39.436 38.487 -0.012 0.000 1.085 410 N HN 0.699 nan 8.380 nan 0.000 0.485 411 A N 3.627 126.423 122.820 -0.040 0.000 3.105 411 A HA 0.198 4.518 4.320 0.000 0.000 0.297 411 A C 0.267 177.833 177.584 -0.030 0.000 0.977 411 A CA -0.439 51.579 52.037 -0.031 0.000 1.020 411 A CB 0.150 19.122 19.000 -0.047 0.000 1.098 411 A HN 0.824 nan 8.150 nan 0.000 0.497 412 Q N -0.128 119.651 119.800 -0.034 0.000 2.247 412 Q HA 0.284 4.624 4.340 0.000 0.000 0.211 412 Q C 0.255 176.230 176.000 -0.041 0.000 0.861 412 Q CA -0.027 55.755 55.803 -0.034 0.000 0.949 412 Q CB 0.362 29.082 28.738 -0.029 0.000 1.115 412 Q HN 0.718 nan 8.270 nan 0.000 0.507 413 M N 0.560 120.124 119.600 -0.060 0.000 2.252 413 M HA 0.021 4.501 4.480 0.000 0.000 0.348 413 M C 0.808 177.083 176.300 -0.041 0.000 1.334 413 M CA 1.040 56.293 55.300 -0.078 0.000 1.071 413 M CB 0.313 32.821 32.600 -0.153 0.000 1.763 413 M HN 0.506 nan 8.290 nan 0.000 0.452 414 G N 3.371 112.161 108.800 -0.017 0.000 2.249 414 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 414 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 414 G C -0.338 174.558 174.900 -0.008 0.000 1.036 414 G CA -0.379 44.725 45.100 0.006 0.000 0.824 414 G HN 0.580 nan 8.290 nan 0.000 0.504 415 L N 0.587 121.801 121.223 -0.015 0.000 2.500 415 L HA 0.507 4.847 4.340 0.000 0.000 0.272 415 L C 1.616 178.477 176.870 -0.014 0.000 1.149 415 L CA 1.524 56.353 54.840 -0.019 0.000 0.897 415 L CB 0.243 42.289 42.059 -0.020 0.000 1.178 415 L HN 1.451 nan 8.230 nan 0.000 0.473 416 G N 4.155 112.945 108.800 -0.016 0.000 2.160 416 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 416 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 416 G C 1.161 176.061 174.900 -0.001 0.000 1.008 416 G CA 0.707 45.801 45.100 -0.011 0.000 0.724 416 G HN 0.669 nan 8.290 nan 0.000 0.514 417 R N -0.416 120.086 120.500 0.003 0.000 2.335 417 R HA 0.240 4.581 4.340 0.000 0.000 0.210 417 R C 0.994 177.312 176.300 0.030 0.000 0.892 417 R CA 0.397 56.507 56.100 0.017 0.000 1.048 417 R CB 0.381 30.693 30.300 0.020 0.000 1.067 417 R HN 0.336 nan 8.270 nan 0.000 0.524 418 S N 0.778 116.490 115.700 0.020 0.000 2.617 418 S HA 0.516 4.986 4.470 0.000 0.000 0.269 418 S C 0.161 174.789 174.600 0.046 0.000 1.292 418 S CA -0.263 57.955 58.200 0.031 0.000 1.010 418 S CB 1.530 64.728 63.200 -0.003 0.000 0.944 418 S HN 0.358 nan 8.310 nan 0.000 0.536 419 Q N -0.482 119.366 119.800 0.079 0.000 2.647 419 Q HA 0.517 4.857 4.340 0.000 0.000 0.283 419 Q C 0.017 176.097 176.000 0.133 0.000 0.943 419 Q CA -0.369 55.488 55.803 0.089 0.000 0.813 419 Q CB 0.266 29.055 28.738 0.085 0.000 1.477 419 Q HN 0.831 nan 8.270 nan 0.000 0.393 420 T N -2.592 112.036 114.554 0.123 0.000 3.235 420 T HA 0.335 4.685 4.350 0.000 0.000 0.251 420 T C 1.570 176.366 174.700 0.159 0.000 1.060 420 T CA 1.288 63.482 62.100 0.156 0.000 0.949 420 T CB -0.062 68.884 68.868 0.130 0.000 1.020 420 T HN 1.314 nan 8.240 nan 0.000 0.564 421 G N 0.500 109.390 108.800 0.149 0.000 2.403 421 G HA2 -0.068 3.893 3.960 0.000 0.000 0.216 421 G HA3 -0.068 3.893 3.960 0.000 0.000 0.216 421 G C 0.503 175.491 174.900 0.147 0.000 1.154 421 G CA -0.249 44.922 45.100 0.119 0.000 0.784 421 G HN 0.690 nan 8.290 nan 0.000 0.538 422 H N 1.984 121.134 119.070 0.134 0.000 3.209 422 H HA 0.015 4.572 4.556 0.001 0.000 0.297 422 H C -0.663 174.717 175.328 0.087 0.000 0.936 422 H CA -0.215 55.924 56.048 0.151 0.000 1.392 422 H CB 1.337 31.263 29.762 0.275 0.000 1.349 422 H HN 0.096 nan 8.280 nan 0.000 0.568 423 P HA -0.087 nan 4.420 nan 0.000 0.229 423 P C 0.173 177.465 177.300 -0.013 0.000 1.160 423 P CA 0.996 64.075 63.100 -0.035 0.000 0.777 423 P CB 0.650 32.283 31.700 -0.110 0.000 0.814 424 D N -0.996 119.460 120.400 0.093 0.000 2.431 424 D HA 0.106 4.746 4.640 0.000 0.000 0.235 424 D C 0.288 176.286 176.300 -0.504 0.000 0.980 424 D CA 0.627 54.425 54.000 -0.338 0.000 0.912 424 D CB 0.041 40.397 40.800 -0.741 0.000 1.056 424 D HN 0.221 nan 8.370 nan 0.000 0.494 425 F N 1.444 121.560 119.950 0.276 0.000 2.493 425 F HA 0.394 4.921 4.527 0.001 0.000 0.329 425 F C -2.246 173.678 175.800 0.206 0.000 1.126 425 F CA -2.443 55.649 58.000 0.153 0.000 0.937 425 F CB 1.930 41.089 39.000 0.265 0.000 1.146 425 F HN -0.325 nan 8.300 nan 0.000 0.442 426 P HA 0.405 nan 4.420 nan 0.000 0.274 426 P C 0.354 177.900 177.300 0.410 0.000 1.237 426 P CA 0.163 63.400 63.100 0.229 0.000 0.793 426 P CB 0.926 32.653 31.700 0.046 0.000 0.977 427 G N 1.234 110.257 108.800 0.372 0.000 2.681 427 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 427 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 427 G C -0.406 174.725 174.900 0.385 0.000 1.353 427 G CA -0.648 44.733 45.100 0.469 0.000 0.872 427 G HN 0.684 nan 8.290 nan 0.000 0.557 428 N N 0.129 118.992 118.700 0.271 0.000 2.406 428 N HA 0.384 5.124 4.740 0.000 0.000 0.269 428 N C -0.093 175.486 175.510 0.115 0.000 1.210 428 N CA 0.295 53.411 53.050 0.111 0.000 0.966 428 N CB 0.239 38.704 38.487 -0.037 0.000 1.293 428 N HN 0.713 nan 8.380 nan 0.000 0.491 429 V N 1.752 121.772 119.914 0.176 0.000 2.555 429 V HA 0.836 4.957 4.120 0.000 0.000 0.302 429 V C 0.905 177.047 176.094 0.081 0.000 1.038 429 V CA -0.588 61.803 62.300 0.153 0.000 0.887 429 V CB 1.471 33.449 31.823 0.258 0.000 0.991 429 V HN 0.658 nan 8.190 nan 0.000 0.434 430 G N 1.813 110.601 108.800 -0.020 0.000 3.135 430 G HA2 0.484 4.445 3.960 0.000 0.000 0.278 430 G HA3 0.484 4.445 3.960 0.000 0.000 0.278 430 G C -1.641 173.243 174.900 -0.026 0.000 1.302 430 G CA -0.631 44.473 45.100 0.008 0.000 0.880 430 G HN 0.407 nan 8.290 nan 0.000 0.574 431 Y N -0.170 120.056 120.300 -0.122 0.000 2.379 431 Y HA 0.313 4.863 4.550 0.001 0.000 0.337 431 Y C 1.617 177.359 175.900 -0.263 0.000 1.238 431 Y CA -0.012 57.994 58.100 -0.158 0.000 1.405 431 Y CB 1.670 40.088 38.460 -0.070 0.000 1.310 431 Y HN 0.254 nan 8.280 nan 0.000 0.569 432 V N 5.525 124.833 119.914 -1.010 0.000 2.515 432 V HA -0.216 3.905 4.120 0.000 0.000 0.250 432 V C -0.106 175.537 176.094 -0.753 0.000 1.058 432 V CA 1.480 63.193 62.300 -0.980 0.000 1.064 432 V CB -0.674 30.507 31.823 -1.070 0.000 0.675 432 V HN 0.646 nan 8.190 nan 0.000 0.461 433 Y N 1.214 121.080 120.300 -0.723 0.000 2.802 433 Y HA 0.738 5.288 4.550 0.000 0.000 0.330 433 Y C 0.325 176.120 175.900 -0.176 0.000 1.193 433 Y CA -0.491 57.437 58.100 -0.287 0.000 1.427 433 Y CB -0.233 38.169 38.460 -0.097 0.000 1.357 433 Y HN 0.285 nan 8.280 nan 0.000 0.501 434 A N 1.016 123.818 122.820 -0.030 0.000 2.583 434 A HA 0.782 5.102 4.320 0.000 0.000 0.289 434 A C -0.233 177.326 177.584 -0.041 0.000 1.151 434 A CA -0.912 51.102 52.037 -0.040 0.000 0.695 434 A CB 1.337 20.320 19.000 -0.027 0.000 1.290 434 A HN 0.499 nan 8.150 nan 0.000 0.419 435 E N -0.285 119.892 120.200 -0.039 0.000 2.995 435 E HA 0.104 4.455 4.350 0.000 0.000 0.203 435 E C 0.170 176.758 176.600 -0.020 0.000 0.980 435 E CA -0.121 56.271 56.400 -0.013 0.000 1.172 435 E CB 0.957 30.657 29.700 -0.001 0.000 1.088 435 E HN 0.651 nan 8.360 nan 0.000 0.463 436 E N 1.494 121.666 120.200 -0.046 0.000 2.046 436 E HA -0.107 4.244 4.350 0.000 0.000 0.190 436 E C 1.925 178.469 176.600 -0.093 0.000 0.982 436 E CA 1.608 57.967 56.400 -0.069 0.000 0.800 436 E CB -0.026 29.624 29.700 -0.083 0.000 0.756 436 E HN 0.291 nan 8.360 nan 0.000 0.449 437 A N 0.880 123.639 122.820 -0.102 0.000 1.933 437 A HA -0.068 4.252 4.320 0.000 0.000 0.218 437 A C 2.430 179.964 177.584 -0.083 0.000 1.175 437 A CA 2.110 54.076 52.037 -0.118 0.000 0.628 437 A CB -1.043 17.909 19.000 -0.081 0.000 0.814 437 A HN 0.383 nan 8.150 nan 0.000 0.444 438 A N -0.015 122.789 122.820 -0.027 0.000 1.865 438 A HA -0.201 4.120 4.320 0.000 0.000 0.217 438 A C 2.238 179.867 177.584 0.076 0.000 1.191 438 A CA 1.630 53.677 52.037 0.015 0.000 0.623 438 A CB -0.527 18.541 19.000 0.114 0.000 0.826 438 A HN 0.549 nan 8.150 nan 0.000 0.444 439 R N -0.949 119.593 120.500 0.071 0.000 2.120 439 R HA -0.105 4.235 4.340 0.000 0.000 0.234 439 R C 2.294 178.606 176.300 0.021 0.000 1.123 439 R CA 1.000 57.146 56.100 0.077 0.000 0.975 439 R CB -0.543 29.762 30.300 0.009 0.000 0.866 439 R HN 0.558 nan 8.270 nan 0.000 0.446 440 G N 0.664 109.421 108.800 -0.071 0.000 2.408 440 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 440 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 440 G C 1.381 176.170 174.900 -0.185 0.000 1.150 440 G CA 0.248 45.265 45.100 -0.139 0.000 0.776 440 G HN 0.171 nan 8.290 nan 0.000 0.542 441 M N -0.844 118.625 119.600 -0.220 0.000 2.156 441 M HA 0.053 4.534 4.480 0.000 0.000 0.264 441 M C 2.301 178.403 176.300 -0.330 0.000 1.067 441 M CA 1.216 56.312 55.300 -0.340 0.000 1.131 441 M CB -0.023 32.372 32.600 -0.342 0.000 1.368 441 M HN 0.372 nan 8.290 nan 0.000 0.416 442 Y N -1.579 118.664 120.300 -0.096 0.000 2.373 442 Y HA -0.235 4.315 4.550 0.000 0.000 0.293 442 Y C 2.401 178.319 175.900 0.031 0.000 1.129 442 Y CA 1.527 59.589 58.100 -0.063 0.000 1.226 442 Y CB -0.494 37.885 38.460 -0.136 0.000 1.000 442 Y HN 0.432 nan 8.280 nan 0.000 0.549 443 H N -1.150 117.943 119.070 0.038 0.000 2.357 443 H HA -0.190 4.367 4.556 0.000 0.000 0.301 443 H C 2.173 177.433 175.328 -0.112 0.000 1.082 443 H CA 2.239 58.271 56.048 -0.027 0.000 1.342 443 H CB -0.171 29.555 29.762 -0.060 0.000 1.389 443 H HN 0.317 nan 8.280 nan 0.000 0.511 444 H N -1.206 117.670 119.070 -0.324 0.000 2.389 444 H HA -0.109 4.447 4.556 0.000 0.000 0.299 444 H C 2.018 177.015 175.328 -0.552 0.000 1.081 444 H CA 1.747 57.443 56.048 -0.588 0.000 1.345 444 H CB -0.584 28.638 29.762 -0.900 0.000 1.393 444 H HN 0.561 nan 8.280 nan 0.000 0.520 445 W N 0.645 121.560 121.300 -0.643 0.000 2.335 445 W HA -0.287 4.373 4.660 0.000 0.000 0.311 445 W C 2.382 178.721 176.519 -0.300 0.000 1.213 445 W CA 2.192 59.347 57.345 -0.317 0.000 1.274 445 W CB -0.381 29.035 29.460 -0.072 0.000 1.148 445 W HN 0.232 nan 8.180 nan 0.000 0.498 446 M N 0.968 120.474 119.600 -0.157 0.000 2.213 446 M HA -0.191 4.289 4.480 0.000 0.000 0.263 446 M C 1.915 177.914 176.300 -0.501 0.000 1.062 446 M CA 1.874 56.954 55.300 -0.366 0.000 1.105 446 M CB -0.685 31.859 32.600 -0.094 0.000 1.385 446 M HN 0.143 nan 8.290 nan 0.000 0.417 447 R N -0.473 119.699 120.500 -0.546 0.000 2.062 447 R HA -0.062 4.278 4.340 0.000 0.000 0.229 447 R C 2.251 178.234 176.300 -0.528 0.000 1.128 447 R CA 1.430 57.223 56.100 -0.513 0.000 0.960 447 R CB -0.262 29.738 30.300 -0.500 0.000 0.855 447 R HN 0.395 nan 8.270 nan 0.000 0.432 448 M N -0.025 119.173 119.600 -0.670 0.000 2.149 448 M HA -0.164 4.316 4.480 0.000 0.000 0.261 448 M C 2.101 178.087 176.300 -0.522 0.000 1.064 448 M CA 1.536 56.483 55.300 -0.590 0.000 1.102 448 M CB -0.387 31.906 32.600 -0.512 0.000 1.369 448 M HN 0.180 nan 8.290 nan 0.000 0.408 449 M N -0.822 118.399 119.600 -0.633 0.000 2.388 449 M HA -0.031 4.449 4.480 0.000 0.000 0.265 449 M C 2.129 178.177 176.300 -0.420 0.000 1.088 449 M CA 1.330 56.266 55.300 -0.606 0.000 1.134 449 M CB -0.822 31.204 32.600 -0.957 0.000 1.384 449 M HN 0.343 nan 8.290 nan 0.000 0.447 450 S N -1.135 114.338 115.700 -0.379 0.000 2.497 450 S HA 0.150 4.620 4.470 0.000 0.000 0.218 450 S C 0.473 174.949 174.600 -0.206 0.000 1.023 450 S CA -0.330 57.719 58.200 -0.252 0.000 0.913 450 S CB 0.065 63.133 63.200 -0.219 0.000 0.800 450 S HN 0.413 nan 8.310 nan 0.000 0.505 451 E N 2.937 122.990 120.200 -0.244 0.000 2.109 451 E HA 0.271 4.621 4.350 0.000 0.000 0.278 451 E C -2.076 174.385 176.600 -0.232 0.000 0.954 451 E CA -2.337 53.941 56.400 -0.202 0.000 0.779 451 E CB 1.509 31.096 29.700 -0.189 0.000 1.093 451 E HN 0.219 nan 8.360 nan 0.000 0.401 452 P HA -0.052 nan 4.420 nan 0.000 0.236 452 P C 0.230 177.425 177.300 -0.175 0.000 1.177 452 P CA 0.495 63.495 63.100 -0.166 0.000 0.773 452 P CB 0.584 32.223 31.700 -0.102 0.000 0.878 453 S N -1.480 114.125 115.700 -0.157 0.000 2.536 453 S HA 0.348 4.818 4.470 0.000 0.000 0.298 453 S C 0.038 174.577 174.600 -0.102 0.000 1.083 453 S CA -0.730 57.413 58.200 -0.095 0.000 0.995 453 S CB 0.541 63.739 63.200 -0.003 0.000 1.058 453 S HN -0.035 nan 8.310 nan 0.000 0.488 454 W N 2.747 124.076 121.300 0.047 0.000 2.595 454 W HA 0.083 4.744 4.660 0.000 0.000 0.257 454 W C 2.409 178.959 176.519 0.052 0.000 1.267 454 W CA 0.529 57.918 57.345 0.073 0.000 1.300 454 W CB -0.188 29.320 29.460 0.080 0.000 1.120 454 W HN 0.910 nan 8.180 nan 0.000 0.618 455 A N 0.245 123.200 122.820 0.225 0.000 1.948 455 A HA -0.285 4.035 4.320 0.000 0.000 0.220 455 A C 1.989 179.639 177.584 0.110 0.000 1.177 455 A CA 2.729 54.849 52.037 0.137 0.000 0.636 455 A CB -1.211 17.841 19.000 0.087 0.000 0.815 455 A HN 0.333 nan 8.150 nan 0.000 0.449 456 T N -3.443 111.166 114.554 0.092 0.000 3.039 456 T HA 0.242 4.593 4.350 0.000 0.000 0.250 456 T C 1.762 176.538 174.700 0.126 0.000 1.052 456 T CA 0.731 62.877 62.100 0.076 0.000 1.125 456 T CB -0.274 68.610 68.868 0.027 0.000 0.908 456 T HN 0.230 nan 8.240 nan 0.000 0.473 457 L N 1.175 122.491 121.223 0.155 0.000 2.179 457 L HA 0.186 4.526 4.340 0.000 0.000 0.208 457 L C 1.507 178.718 176.870 0.569 0.000 1.096 457 L CA 0.407 55.407 54.840 0.268 0.000 0.779 457 L CB -0.344 41.691 42.059 -0.039 0.000 0.922 457 L HN 0.396 nan 8.230 nan 0.000 0.443 458 K N 1.735 122.409 120.400 0.456 0.000 2.414 458 K HA 0.155 4.476 4.320 0.000 0.000 0.272 458 K C -2.277 174.153 176.600 -0.282 0.000 0.993 458 K CA -1.325 55.028 56.287 0.111 0.000 0.964 458 K CB -0.172 32.373 32.500 0.075 0.000 0.925 458 K HN -0.131 nan 8.250 nan 0.000 0.487 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.636 63.100 -0.774 0.000 0.800 459 P CB 0.000 31.138 31.700 -0.936 0.000 0.726