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 2vq7_1_B DATA FIRST_RESID 8 DATA SEQUENCE TRIAILGAGP SGMAQLRAFQ SAQEKGAEIP ELVCFEKQAD WGGQWNYTWR DATA SEQUENCE TGLDENGEPV HSSMYRYLWS NGPKECLEFA DYTFDEHFGK PIASYPPREV DATA SEQUENCE LWDYIKGRVE KAGVRKYIRF NTAVRHVEFN EDSQTFTVTV QDHTTDTIYS DATA SEQUENCE AAFDYVVCCT GHFSTPYVPE FEGFEKFGGR ILHAHDFRDA LEFKDKTVLL DATA SEQUENCE VGSSYSAEDI GSQCYKYGAK KLISCYRTAP MGYKWPENWD ERPNLVRVDT DATA SEQUENCE ENAYFADGSS EKVDAIILCT GYIHHFPFLN DDLRLVTNNR LWPLNLYKGV DATA SEQUENCE VWEDNPKFFY IGMQDQWYSF NMFDAQAWYA RDVIMGRLPL PSKEEMKADS DATA SEQUENCE MAWREKELTL VTAEEMYTYQ GDYIQNLIDM TDYPSFDIPA TNKTFLEWKH DATA SEQUENCE HKKENIMTFR DHSYRSLMTG TMAPKHHTPW IDALDDSLEA YLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.732 174.700 0.053 0.000 1.109 8 T CA 0.000 62.141 62.100 0.068 0.000 1.349 8 T CB 0.000 68.945 68.868 0.129 0.000 0.612 9 R N 3.756 124.320 120.500 0.106 0.000 2.574 9 R HA 0.731 5.071 4.340 0.000 0.000 0.288 9 R C -1.202 175.262 176.300 0.273 0.000 1.004 9 R CA -0.865 55.300 56.100 0.108 0.000 0.895 9 R CB 0.983 31.293 30.300 0.017 0.000 1.191 9 R HN 0.562 nan 8.270 nan 0.000 0.444 10 I N 2.615 123.282 120.570 0.163 0.000 2.530 10 I HA 0.517 4.687 4.170 0.000 0.000 0.297 10 I C -0.084 175.959 176.117 -0.122 0.000 1.011 10 I CA -1.034 60.295 61.300 0.047 0.000 1.107 10 I CB 1.621 39.467 38.000 -0.257 0.000 1.285 10 I HN 0.708 nan 8.210 nan 0.000 0.436 11 A N 7.264 129.812 122.820 -0.452 0.000 2.303 11 A HA 0.824 5.144 4.320 0.000 0.000 0.320 11 A C -0.534 176.752 177.584 -0.497 0.000 1.192 11 A CA -0.432 51.112 52.037 -0.821 0.000 0.821 11 A CB 0.598 18.814 19.000 -1.307 0.000 1.188 11 A HN 0.618 nan 8.150 nan 0.000 0.492 12 I N 3.246 123.563 120.570 -0.421 0.000 2.355 12 I HA 0.240 4.410 4.170 0.000 0.000 0.288 12 I C -0.719 175.252 176.117 -0.243 0.000 0.999 12 I CA -0.236 60.880 61.300 -0.306 0.000 1.163 12 I CB 1.572 39.419 38.000 -0.256 0.000 1.316 12 I HN 0.509 nan 8.210 nan 0.000 0.454 13 L N 7.150 128.240 121.223 -0.222 0.000 2.270 13 L HA 0.709 5.049 4.340 0.000 0.000 0.286 13 L C 0.556 177.348 176.870 -0.130 0.000 1.059 13 L CA -0.411 54.319 54.840 -0.184 0.000 0.839 13 L CB 0.206 42.099 42.059 -0.276 0.000 1.221 13 L HN 0.878 nan 8.230 nan 0.000 0.431 14 G N 2.571 111.307 108.800 -0.106 0.000 2.674 14 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 14 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 14 G C -0.476 174.397 174.900 -0.045 0.000 1.195 14 G CA -0.338 44.717 45.100 -0.074 0.000 0.776 14 G HN 0.814 nan 8.290 nan 0.000 0.654 15 A N 0.938 123.768 122.820 0.017 0.000 2.795 15 A HA 0.813 5.133 4.320 0.000 0.000 0.282 15 A C 1.124 178.819 177.584 0.185 0.000 0.964 15 A CA 1.107 53.212 52.037 0.113 0.000 1.045 15 A CB -0.084 19.020 19.000 0.174 0.000 1.174 15 A HN 2.241 nan 8.150 nan 0.000 0.493 16 G N 0.056 108.916 108.800 0.100 0.000 2.535 16 G HA2 0.433 4.393 3.960 0.000 0.000 0.282 16 G HA3 0.433 4.393 3.960 0.000 0.000 0.282 16 G C -1.161 173.768 174.900 0.048 0.000 1.350 16 G CA -1.141 44.037 45.100 0.129 0.000 1.039 16 G HN 0.080 nan 8.290 nan 0.000 0.509 17 P HA -0.170 nan 4.420 nan 0.000 0.220 17 P C 2.183 179.460 177.300 -0.038 0.000 1.155 17 P CA 2.088 65.165 63.100 -0.038 0.000 0.880 17 P CB 0.166 31.917 31.700 0.085 0.000 0.790 18 S N -1.296 114.314 115.700 -0.150 0.000 2.362 18 S HA -0.028 4.442 4.470 0.000 0.000 0.221 18 S C 2.178 176.752 174.600 -0.043 0.000 1.032 18 S CA 1.385 59.506 58.200 -0.131 0.000 0.973 18 S CB -1.330 61.717 63.200 -0.255 0.000 0.849 18 S HN 0.258 nan 8.310 nan 0.000 0.465 19 G N 1.494 110.266 108.800 -0.047 0.000 2.418 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 19 G C 1.400 176.277 174.900 -0.038 0.000 1.158 19 G CA 0.797 45.870 45.100 -0.046 0.000 0.771 19 G HN 0.386 nan 8.290 nan 0.000 0.545 20 M N 0.876 120.453 119.600 -0.039 0.000 2.108 20 M HA -0.043 4.437 4.480 0.000 0.000 0.261 20 M C 3.010 179.238 176.300 -0.120 0.000 1.066 20 M CA 1.509 56.748 55.300 -0.101 0.000 1.107 20 M CB -0.217 32.248 32.600 -0.226 0.000 1.356 20 M HN 0.310 nan 8.290 nan 0.000 0.406 21 A N -0.544 122.241 122.820 -0.058 0.000 1.933 21 A HA -0.220 4.100 4.320 0.000 0.000 0.218 21 A C 2.000 179.568 177.584 -0.027 0.000 1.175 21 A CA 1.784 53.831 52.037 0.016 0.000 0.628 21 A CB -0.641 18.459 19.000 0.166 0.000 0.814 21 A HN 0.443 nan 8.150 nan 0.000 0.444 22 Q N -0.086 119.684 119.800 -0.050 0.000 2.079 22 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 22 Q C 1.871 177.824 176.000 -0.079 0.000 0.974 22 Q CA 1.579 57.324 55.803 -0.096 0.000 0.840 22 Q CB -0.467 28.230 28.738 -0.068 0.000 0.898 22 Q HN 0.668 nan 8.270 nan 0.000 0.430 23 L N -0.242 120.940 121.223 -0.068 0.000 2.017 23 L HA -0.161 4.179 4.340 0.000 0.000 0.208 23 L C 2.514 179.320 176.870 -0.106 0.000 1.073 23 L CA 1.422 56.222 54.840 -0.067 0.000 0.745 23 L CB -0.448 41.600 42.059 -0.019 0.000 0.894 23 L HN 0.168 nan 8.230 nan 0.000 0.432 24 R N 0.857 121.265 120.500 -0.152 0.000 2.105 24 R HA -0.164 4.176 4.340 0.000 0.000 0.239 24 R C 2.153 178.216 176.300 -0.396 0.000 1.135 24 R CA 1.754 57.735 56.100 -0.199 0.000 0.967 24 R CB -0.736 29.459 30.300 -0.176 0.000 0.861 24 R HN 0.331 nan 8.270 nan 0.000 0.442 25 A N -0.421 121.990 122.820 -0.683 0.000 1.883 25 A HA -0.128 4.192 4.320 0.000 0.000 0.217 25 A C 2.131 179.178 177.584 -0.895 0.000 1.186 25 A CA 1.638 52.852 52.037 -1.371 0.000 0.624 25 A CB -0.844 17.325 19.000 -1.386 0.000 0.822 25 A HN 0.388 nan 8.150 nan 0.000 0.444 26 F N -0.213 119.421 119.950 -0.526 0.000 2.146 26 F HA -0.152 4.375 4.527 0.000 0.000 0.298 26 F C 2.673 178.294 175.800 -0.298 0.000 1.096 26 F CA 1.682 59.443 58.000 -0.397 0.000 1.275 26 F CB -0.373 38.396 39.000 -0.385 0.000 1.008 26 F HN 0.281 nan 8.300 nan 0.000 0.480 27 Q N 0.246 120.004 119.800 -0.069 0.000 2.135 27 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 27 Q C 2.205 178.160 176.000 -0.075 0.000 0.981 27 Q CA 1.914 57.693 55.803 -0.039 0.000 0.856 27 Q CB -0.301 28.429 28.738 -0.014 0.000 0.902 27 Q HN 0.327 nan 8.270 nan 0.000 0.425 28 S N 0.234 115.841 115.700 -0.156 0.000 2.383 28 S HA -0.075 4.395 4.470 0.000 0.000 0.227 28 S C 1.903 176.446 174.600 -0.095 0.000 1.026 28 S CA 0.964 59.101 58.200 -0.105 0.000 0.981 28 S CB -0.210 62.937 63.200 -0.088 0.000 0.818 28 S HN 0.566 nan 8.310 nan 0.000 0.472 29 A N 1.089 123.809 122.820 -0.167 0.000 1.898 29 A HA -0.159 4.161 4.320 0.000 0.000 0.216 29 A C 2.072 179.624 177.584 -0.053 0.000 1.181 29 A CA 1.602 53.567 52.037 -0.120 0.000 0.620 29 A CB -0.699 18.194 19.000 -0.178 0.000 0.819 29 A HN 0.555 nan 8.150 nan 0.000 0.442 30 Q N -0.634 119.145 119.800 -0.036 0.000 2.084 30 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 30 Q C 2.002 177.998 176.000 -0.007 0.000 0.978 30 Q CA 1.983 57.780 55.803 -0.010 0.000 0.844 30 Q CB -0.153 28.588 28.738 0.005 0.000 0.898 30 Q HN 0.660 nan 8.270 nan 0.000 0.426 31 E N 0.808 121.002 120.200 -0.010 0.000 2.160 31 E HA -0.172 4.178 4.350 0.000 0.000 0.195 31 E C 1.044 177.644 176.600 -0.000 0.000 0.991 31 E CA 1.459 57.857 56.400 -0.003 0.000 0.810 31 E CB 0.074 29.772 29.700 -0.003 0.000 0.742 31 E HN 0.264 nan 8.360 nan 0.000 0.466 32 K N -1.266 119.133 120.400 -0.002 0.000 2.505 32 K HA 0.177 4.497 4.320 0.000 0.000 0.192 32 K C 0.785 177.385 176.600 0.001 0.000 1.025 32 K CA 0.476 56.765 56.287 0.003 0.000 1.086 32 K CB 0.363 32.867 32.500 0.008 0.000 0.840 32 K HN 0.297 nan 8.250 nan 0.000 0.514 33 G N 0.540 109.338 108.800 -0.002 0.000 2.163 33 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 33 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 33 G C 0.114 175.013 174.900 -0.002 0.000 0.991 33 G CA -0.131 44.969 45.100 -0.001 0.000 0.653 33 G HN 0.420 nan 8.290 nan 0.000 0.518 34 A N -0.006 122.810 122.820 -0.007 0.000 2.322 34 A HA 0.682 5.002 4.320 0.000 0.000 0.269 34 A C 0.380 177.962 177.584 -0.004 0.000 1.094 34 A CA 0.017 52.050 52.037 -0.008 0.000 0.807 34 A CB 0.559 19.549 19.000 -0.017 0.000 1.047 34 A HN 0.410 nan 8.150 nan 0.000 0.487 35 E N 1.063 121.262 120.200 -0.002 0.000 2.223 35 E HA 0.382 4.732 4.350 0.000 0.000 0.282 35 E C -0.388 176.211 176.600 -0.002 0.000 1.046 35 E CA -0.143 56.256 56.400 -0.002 0.000 0.857 35 E CB 0.331 30.030 29.700 -0.001 0.000 1.055 35 E HN 0.568 nan 8.360 nan 0.000 0.409 36 I N 1.540 122.104 120.570 -0.010 0.000 2.707 36 I HA 0.613 4.783 4.170 0.000 0.000 0.309 36 I C -2.286 173.778 176.117 -0.089 0.000 1.001 36 I CA -2.606 58.681 61.300 -0.022 0.000 1.129 36 I CB 0.944 38.941 38.000 -0.005 0.000 1.308 36 I HN 0.290 nan 8.210 nan 0.000 0.466 37 P HA 0.118 nan 4.420 nan 0.000 0.271 37 P C -0.939 176.211 177.300 -0.249 0.000 1.244 37 P CA -0.286 62.701 63.100 -0.188 0.000 0.793 37 P CB 0.342 31.890 31.700 -0.253 0.000 0.984 38 E N 0.468 120.570 120.200 -0.164 0.000 2.354 38 E HA 0.224 4.574 4.350 0.000 0.000 0.269 38 E C -0.411 176.039 176.600 -0.251 0.000 1.036 38 E CA -0.070 56.240 56.400 -0.149 0.000 0.876 38 E CB 0.406 30.071 29.700 -0.058 0.000 1.009 38 E HN 0.317 nan 8.360 nan 0.000 0.416 39 L N 1.737 122.763 121.223 -0.328 0.000 2.362 39 L HA 0.511 4.851 4.340 0.000 0.000 0.275 39 L C -0.541 176.208 176.870 -0.201 0.000 0.998 39 L CA -1.046 53.532 54.840 -0.437 0.000 0.820 39 L CB 1.796 43.328 42.059 -0.878 0.000 1.270 39 L HN 0.145 nan 8.230 nan 0.000 0.415 40 V N 1.662 121.460 119.914 -0.194 0.000 2.531 40 V HA 0.383 4.503 4.120 0.000 0.000 0.301 40 V C -0.745 175.008 176.094 -0.569 0.000 1.034 40 V CA -0.599 61.527 62.300 -0.290 0.000 0.865 40 V CB 2.146 33.871 31.823 -0.164 0.000 0.995 40 V HN 0.932 nan 8.190 nan 0.000 0.424 41 C N 6.396 125.350 119.300 -0.575 0.000 2.369 41 C HA 0.799 5.259 4.460 0.000 0.000 0.322 41 C C -0.829 173.789 174.990 -0.621 0.000 1.258 41 C CA -0.626 58.073 59.018 -0.531 0.000 1.487 41 C CB -0.071 27.485 27.740 -0.307 0.000 2.165 41 C HN 0.681 nan 8.230 nan 0.000 0.483 42 F N 4.089 123.892 119.950 -0.246 0.000 2.427 42 F HA 0.617 5.144 4.527 0.000 0.000 0.346 42 F C 0.221 175.885 175.800 -0.227 0.000 1.120 42 F CA -0.200 57.661 58.000 -0.232 0.000 1.033 42 F CB 1.439 40.299 39.000 -0.233 0.000 1.126 42 F HN 0.635 nan 8.300 nan 0.000 0.462 43 E N 2.281 122.459 120.200 -0.037 0.000 2.292 43 E HA 0.327 4.677 4.350 0.000 0.000 0.272 43 E C -0.109 176.535 176.600 0.074 0.000 0.881 43 E CA -0.810 55.578 56.400 -0.021 0.000 0.754 43 E CB 1.498 31.159 29.700 -0.065 0.000 1.201 43 E HN 0.585 nan 8.360 nan 0.000 0.425 44 K N 2.616 123.058 120.400 0.071 0.000 2.243 44 K HA 0.150 4.470 4.320 0.000 0.000 0.201 44 K C 0.375 177.057 176.600 0.138 0.000 1.051 44 K CA 0.214 56.566 56.287 0.108 0.000 0.970 44 K CB 0.220 32.769 32.500 0.082 0.000 0.755 44 K HN 0.448 nan 8.250 nan 0.000 0.465 45 Q N 0.222 120.111 119.800 0.149 0.000 2.500 45 Q HA 0.240 4.580 4.340 0.000 0.000 0.215 45 Q C 0.763 176.892 176.000 0.216 0.000 1.062 45 Q CA 0.012 55.907 55.803 0.153 0.000 0.996 45 Q CB 0.911 29.736 28.738 0.146 0.000 1.239 45 Q HN 0.354 nan 8.270 nan 0.000 0.578 46 A N 0.354 123.237 122.820 0.105 0.000 2.218 46 A HA 0.027 4.347 4.320 0.000 0.000 0.209 46 A C -0.010 177.405 177.584 -0.281 0.000 1.168 46 A CA 0.593 52.633 52.037 0.004 0.000 0.804 46 A CB 0.277 19.269 19.000 -0.013 0.000 0.834 46 A HN 0.644 nan 8.150 nan 0.000 0.482 47 D N -2.207 118.111 120.400 -0.137 0.000 2.596 47 D HA 0.468 5.108 4.640 0.000 0.000 0.262 47 D C -1.027 175.454 176.300 0.301 0.000 1.210 47 D CA -0.565 53.268 54.000 -0.277 0.000 0.873 47 D CB 0.846 41.680 40.800 0.057 0.000 1.408 47 D HN 0.153 nan 8.370 nan 0.000 0.441 48 W N 0.838 122.314 121.300 0.293 0.000 2.298 48 W HA 0.665 5.325 4.660 -0.000 0.000 0.358 48 W C 0.737 177.549 176.519 0.489 0.000 1.241 48 W CA -0.699 56.902 57.345 0.427 0.000 1.385 48 W CB -0.589 29.097 29.460 0.378 0.000 1.225 48 W HN 0.688 nan 8.180 nan 0.000 0.654 49 G N -1.304 107.866 108.800 0.616 0.000 2.421 49 G HA2 0.289 4.249 3.960 0.000 0.000 0.188 49 G HA3 0.289 4.249 3.960 0.000 0.000 0.188 49 G C 0.990 176.182 174.900 0.486 0.000 1.001 49 G CA 0.596 46.053 45.100 0.596 0.000 0.693 49 G HN 1.970 nan 8.290 nan 0.000 0.479 50 G N 0.483 109.499 108.800 0.359 0.000 2.596 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.304 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.304 50 G C 1.150 176.231 174.900 0.302 0.000 1.189 50 G CA 1.373 46.641 45.100 0.280 0.000 0.986 50 G HN 0.962 nan 8.290 nan 0.000 0.548 51 Q N -0.269 119.698 119.800 0.277 0.000 2.152 51 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 51 Q C 2.489 178.403 176.000 -0.144 0.000 0.985 51 Q CA 2.568 58.370 55.803 -0.001 0.000 0.863 51 Q CB -0.211 28.392 28.738 -0.225 0.000 0.904 51 Q HN 0.753 nan 8.270 nan 0.000 0.422 52 W N 1.126 122.492 121.300 0.110 0.000 2.699 52 W HA -0.023 4.637 4.660 0.000 0.000 0.249 52 W C 0.758 177.057 176.519 -0.367 0.000 1.280 52 W CA -0.198 57.164 57.345 0.028 0.000 1.345 52 W CB -0.210 29.393 29.460 0.240 0.000 1.128 52 W HN 0.032 nan 8.180 nan 0.000 0.642 53 N N 0.946 119.537 118.700 -0.182 0.000 2.439 53 N HA -0.031 4.709 4.740 0.000 0.000 0.243 53 N C -0.840 174.500 175.510 -0.283 0.000 1.088 53 N CA -0.696 52.054 53.050 -0.501 0.000 0.940 53 N CB -0.122 38.308 38.487 -0.095 0.000 1.180 53 N HN 0.033 nan 8.380 nan 0.000 0.505 54 Y N 3.012 123.049 120.300 -0.439 0.000 2.480 54 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 54 Y C 0.336 176.132 175.900 -0.173 0.000 1.220 54 Y CA 0.478 58.429 58.100 -0.248 0.000 1.430 54 Y CB 0.694 39.032 38.460 -0.204 0.000 1.311 54 Y HN 0.433 nan 8.280 nan 0.000 0.575 55 T N 6.775 120.671 114.554 -1.098 0.000 2.956 55 T HA 0.174 4.524 4.350 0.000 0.000 0.312 55 T C 0.177 174.287 174.700 -0.983 0.000 1.151 55 T CA -0.543 61.066 62.100 -0.817 0.000 1.024 55 T CB 0.224 68.760 68.868 -0.554 0.000 1.140 55 T HN 0.842 nan 8.240 nan 0.000 0.473 56 W N 4.376 125.378 121.300 -0.497 0.000 2.800 56 W HA 0.205 4.865 4.660 0.000 0.000 0.249 56 W C 0.334 176.727 176.519 -0.210 0.000 1.294 56 W CA -0.579 56.597 57.345 -0.281 0.000 1.402 56 W CB -0.569 28.835 29.460 -0.094 0.000 1.126 56 W HN 0.443 nan 8.180 nan 0.000 0.652 57 R N 1.259 121.170 120.500 -0.982 0.000 2.707 57 R HA 0.414 4.754 4.340 0.000 0.000 0.270 57 R C -0.418 175.635 176.300 -0.413 0.000 1.083 57 R CA 0.375 55.919 56.100 -0.926 0.000 1.182 57 R CB 0.568 30.225 30.300 -1.071 0.000 1.084 57 R HN -0.268 nan 8.270 nan 0.000 0.528 58 T N -0.617 113.774 114.554 -0.272 0.000 3.041 58 T HA 0.433 4.783 4.350 0.000 0.000 0.321 58 T C 0.374 175.033 174.700 -0.069 0.000 1.184 58 T CA 0.385 62.404 62.100 -0.135 0.000 1.050 58 T CB 1.695 70.534 68.868 -0.049 0.000 1.159 58 T HN 0.855 nan 8.240 nan 0.000 0.469 59 G N 3.197 111.992 108.800 -0.007 0.000 3.879 59 G HA2 -0.214 3.746 3.960 0.000 0.000 0.318 59 G HA3 -0.214 3.746 3.960 0.000 0.000 0.318 59 G C -0.789 174.129 174.900 0.030 0.000 1.344 59 G CA 0.285 45.411 45.100 0.044 0.000 1.024 59 G HN 0.726 nan 8.290 nan 0.000 0.681 60 L N 2.974 124.191 121.223 -0.010 0.000 2.346 60 L HA 0.592 4.932 4.340 0.000 0.000 0.276 60 L C 0.453 177.276 176.870 -0.080 0.000 1.006 60 L CA -0.480 54.347 54.840 -0.022 0.000 0.817 60 L CB 1.516 43.570 42.059 -0.009 0.000 1.272 60 L HN 0.818 nan 8.230 nan 0.000 0.421 61 D N 1.948 122.293 120.400 -0.092 0.000 2.398 61 D HA -0.009 4.631 4.640 0.000 0.000 0.264 61 D C 0.936 177.154 176.300 -0.137 0.000 1.263 61 D CA -0.124 53.785 54.000 -0.152 0.000 1.037 61 D CB 0.311 41.033 40.800 -0.131 0.000 1.101 61 D HN 0.629 nan 8.370 nan 0.000 0.551 62 E N -0.147 119.969 120.200 -0.141 0.000 2.333 62 E HA -0.242 4.108 4.350 0.000 0.000 0.198 62 E C 0.313 176.841 176.600 -0.119 0.000 1.007 62 E CA 1.069 57.413 56.400 -0.093 0.000 0.845 62 E CB -0.699 28.971 29.700 -0.049 0.000 0.766 62 E HN 0.587 nan 8.360 nan 0.000 0.507 63 N N -0.224 118.352 118.700 -0.207 0.000 2.236 63 N HA 0.192 4.932 4.740 0.000 0.000 0.196 63 N C 0.761 176.104 175.510 -0.278 0.000 1.114 63 N CA 0.323 53.145 53.050 -0.379 0.000 0.859 63 N CB 1.148 39.081 38.487 -0.923 0.000 0.982 63 N HN 0.335 nan 8.380 nan 0.000 0.493 64 G N 0.604 109.318 108.800 -0.144 0.000 2.176 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 64 G C -0.269 174.614 174.900 -0.029 0.000 0.979 64 G CA -0.183 44.878 45.100 -0.064 0.000 0.641 64 G HN 0.197 nan 8.290 nan 0.000 0.530 65 E N 1.441 121.615 120.200 -0.044 0.000 2.343 65 E HA 0.364 4.714 4.350 0.000 0.000 0.269 65 E C -2.233 174.392 176.600 0.041 0.000 1.047 65 E CA -2.168 54.250 56.400 0.031 0.000 0.874 65 E CB 0.551 30.284 29.700 0.056 0.000 1.033 65 E HN 0.175 nan 8.360 nan 0.000 0.409 66 P HA -0.079 nan 4.420 nan 0.000 0.261 66 P C -0.004 177.363 177.300 0.111 0.000 1.173 66 P CA 0.180 63.337 63.100 0.094 0.000 0.760 66 P CB 0.268 32.038 31.700 0.117 0.000 0.783 67 V N 3.823 123.795 119.914 0.097 0.000 2.599 67 V HA -0.098 4.022 4.120 0.000 0.000 0.300 67 V C 1.929 178.137 176.094 0.190 0.000 1.034 67 V CA 0.709 63.050 62.300 0.068 0.000 1.115 67 V CB 0.002 31.797 31.823 -0.046 0.000 0.934 67 V HN 0.692 nan 8.190 nan 0.000 0.485 68 H N 3.012 122.125 119.070 0.071 0.000 2.344 68 H HA 0.098 4.654 4.556 0.000 0.000 0.307 68 H C 1.706 177.126 175.328 0.154 0.000 1.057 68 H CA 1.364 57.486 56.048 0.125 0.000 1.373 68 H CB 0.249 30.056 29.762 0.076 0.000 1.421 68 H HN 0.646 nan 8.280 nan 0.000 0.532 69 S N -0.400 115.327 115.700 0.045 0.000 2.549 69 S HA 0.046 4.516 4.470 0.000 0.000 0.283 69 S C 0.795 175.326 174.600 -0.115 0.000 1.320 69 S CA 0.125 58.293 58.200 -0.054 0.000 1.058 69 S CB 0.613 63.757 63.200 -0.093 0.000 0.882 69 S HN 0.476 nan 8.310 nan 0.000 0.498 70 S N 4.296 119.965 115.700 -0.052 0.000 2.540 70 S HA 0.260 4.730 4.470 0.000 0.000 0.218 70 S C 0.461 175.099 174.600 0.063 0.000 0.977 70 S CA -0.207 58.032 58.200 0.066 0.000 0.918 70 S CB -0.073 63.277 63.200 0.250 0.000 0.806 70 S HN 0.681 nan 8.310 nan 0.000 0.496 71 M N 2.070 121.634 119.600 -0.060 0.000 2.255 71 M HA 0.333 4.813 4.480 0.000 0.000 0.336 71 M C -0.467 175.919 176.300 0.142 0.000 1.135 71 M CA -0.221 55.009 55.300 -0.116 0.000 1.145 71 M CB 0.636 33.103 32.600 -0.223 0.000 1.473 71 M HN 0.315 nan 8.290 nan 0.000 0.462 72 Y N -1.252 119.184 120.300 0.226 0.000 2.633 72 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 72 Y C -0.303 175.574 175.900 -0.037 0.000 1.045 72 Y CA -1.768 56.465 58.100 0.223 0.000 1.098 72 Y CB 0.466 39.081 38.460 0.259 0.000 1.296 72 Y HN 0.398 nan 8.280 nan 0.000 0.494 73 R N 0.962 121.382 120.500 -0.132 0.000 2.640 73 R HA -0.037 4.303 4.340 0.000 0.000 0.270 73 R C -0.888 175.153 176.300 -0.431 0.000 1.024 73 R CA 0.425 56.095 56.100 -0.716 0.000 1.085 73 R CB -0.795 28.715 30.300 -1.316 0.000 0.963 73 R HN 1.054 nan 8.270 nan 0.000 0.426 74 Y N -2.781 117.585 120.300 0.110 0.000 4.929 74 Y HA -0.267 4.283 4.550 0.000 0.000 0.252 74 Y C 0.439 176.636 175.900 0.495 0.000 0.950 74 Y CA -0.046 58.230 58.100 0.293 0.000 1.935 74 Y CB -2.345 36.191 38.460 0.127 0.000 1.440 74 Y HN 0.582 nan 8.280 nan 0.000 0.567 75 L N 1.007 122.490 121.223 0.434 0.000 2.410 75 L HA 0.323 4.663 4.340 0.000 0.000 0.273 75 L C -0.110 177.135 176.870 0.624 0.000 1.152 75 L CA 0.080 55.123 54.840 0.339 0.000 0.855 75 L CB 0.280 42.184 42.059 -0.258 0.000 1.129 75 L HN 0.182 nan 8.230 nan 0.000 0.463 76 W N 2.686 124.146 121.300 0.267 0.000 2.820 76 W HA 0.402 5.062 4.660 0.000 0.000 0.350 76 W C 0.137 176.816 176.519 0.268 0.000 1.116 76 W CA -1.159 56.340 57.345 0.258 0.000 1.146 76 W CB 1.139 30.784 29.460 0.309 0.000 1.433 76 W HN 0.451 nan 8.180 nan 0.000 0.561 77 S N 1.145 117.145 115.700 0.501 0.000 2.573 77 S HA -0.131 4.339 4.470 0.000 0.000 0.297 77 S C 0.898 175.796 174.600 0.497 0.000 1.280 77 S CA 0.859 59.302 58.200 0.406 0.000 1.061 77 S CB -0.083 63.237 63.200 0.199 0.000 0.812 77 S HN 0.586 nan 8.310 nan 0.000 0.500 78 N N 2.951 121.882 118.700 0.385 0.000 2.205 78 N HA 0.279 5.019 4.740 0.000 0.000 0.201 78 N C 0.495 176.325 175.510 0.532 0.000 1.128 78 N CA -0.360 53.011 53.050 0.535 0.000 0.867 78 N CB 0.399 39.131 38.487 0.408 0.000 0.996 78 N HN 0.519 nan 8.380 nan 0.000 0.503 79 G N 0.428 109.281 108.800 0.088 0.000 2.730 79 G HA2 0.491 4.451 3.960 0.000 0.000 0.289 79 G HA3 0.491 4.451 3.960 0.000 0.000 0.289 79 G C -3.096 171.408 174.900 -0.661 0.000 1.341 79 G CA -1.757 43.039 45.100 -0.508 0.000 0.932 79 G HN -0.116 nan 8.290 nan 0.000 0.481 80 P HA 0.117 nan 4.420 nan 0.000 0.266 80 P C 0.850 177.707 177.300 -0.738 0.000 1.215 80 P CA -0.119 62.371 63.100 -1.017 0.000 0.763 80 P CB 1.192 32.182 31.700 -1.182 0.000 0.806 81 K N 3.974 123.992 120.400 -0.637 0.000 2.117 81 K HA -0.280 4.040 4.320 0.000 0.000 0.215 81 K C 1.324 177.711 176.600 -0.355 0.000 1.053 81 K CA 1.850 57.825 56.287 -0.519 0.000 0.935 81 K CB 0.044 32.112 32.500 -0.719 0.000 0.719 81 K HN 0.494 nan 8.250 nan 0.000 0.460 82 E N -0.415 119.563 120.200 -0.370 0.000 2.418 82 E HA -0.118 4.232 4.350 0.000 0.000 0.197 82 E C 1.768 178.194 176.600 -0.290 0.000 1.026 82 E CA 0.644 56.908 56.400 -0.227 0.000 0.862 82 E CB -0.430 29.174 29.700 -0.161 0.000 0.799 82 E HN 0.362 nan 8.360 nan 0.000 0.518 83 C N 1.360 120.367 119.300 -0.489 0.000 2.562 83 C HA 0.134 4.594 4.460 0.000 0.000 0.266 83 C C 1.902 176.692 174.990 -0.333 0.000 1.382 83 C CA -0.084 58.590 59.018 -0.572 0.000 1.742 83 C CB -0.697 26.340 27.740 -1.171 0.000 1.812 83 C HN 0.493 nan 8.230 nan 0.000 0.559 84 L N -1.058 119.992 121.223 -0.288 0.000 3.229 84 L HA 0.430 4.770 4.340 0.000 0.000 0.286 84 L C 0.199 176.979 176.870 -0.150 0.000 1.239 84 L CA 0.232 54.915 54.840 -0.262 0.000 1.035 84 L CB -0.810 40.891 42.059 -0.595 0.000 1.408 84 L HN 0.178 nan 8.230 nan 0.000 0.593 85 E N 1.494 121.635 120.200 -0.100 0.000 2.392 85 E HA 0.197 4.547 4.350 0.000 0.000 0.264 85 E C -0.891 175.605 176.600 -0.172 0.000 1.024 85 E CA -0.527 55.781 56.400 -0.154 0.000 0.903 85 E CB 0.651 30.338 29.700 -0.022 0.000 0.963 85 E HN 0.234 nan 8.360 nan 0.000 0.432 86 F N 2.128 122.090 119.950 0.021 0.000 2.484 86 F HA 0.157 4.684 4.527 0.000 0.000 0.360 86 F C 1.244 176.957 175.800 -0.144 0.000 1.101 86 F CA 0.009 57.995 58.000 -0.022 0.000 1.251 86 F CB 0.799 39.793 39.000 -0.010 0.000 1.132 86 F HN 0.612 nan 8.300 nan 0.000 0.570 87 A N 1.823 124.616 122.820 -0.045 0.000 2.066 87 A HA -0.113 4.207 4.320 0.000 0.000 0.218 87 A C 1.654 179.090 177.584 -0.247 0.000 1.157 87 A CA 1.440 53.311 52.037 -0.276 0.000 0.670 87 A CB -0.633 18.076 19.000 -0.485 0.000 0.804 87 A HN 0.757 nan 8.150 nan 0.000 0.453 88 D N -3.359 116.931 120.400 -0.184 0.000 2.363 88 D HA 0.088 4.728 4.640 0.000 0.000 0.214 88 D C -0.351 175.994 176.300 0.076 0.000 1.093 88 D CA -0.156 53.779 54.000 -0.109 0.000 0.837 88 D CB -0.119 40.600 40.800 -0.135 0.000 0.948 88 D HN 0.339 nan 8.370 nan 0.000 0.507 89 Y N 1.197 121.476 120.300 -0.034 0.000 2.265 89 Y HA 0.232 4.782 4.550 0.000 0.000 0.324 89 Y C -0.731 175.227 175.900 0.097 0.000 1.197 89 Y CA -0.829 57.267 58.100 -0.007 0.000 1.318 89 Y CB 0.395 38.778 38.460 -0.128 0.000 1.223 89 Y HN -0.046 nan 8.280 nan 0.000 0.419 90 T N 0.298 114.728 114.554 -0.207 0.000 2.847 90 T HA 0.286 4.636 4.350 0.000 0.000 0.279 90 T C 0.908 175.538 174.700 -0.117 0.000 0.984 90 T CA -0.252 61.784 62.100 -0.107 0.000 0.988 90 T CB 0.722 69.564 68.868 -0.043 0.000 1.040 90 T HN 0.389 nan 8.240 nan 0.000 0.528 91 F N 0.576 120.550 119.950 0.040 0.000 2.171 91 F HA 0.007 4.534 4.527 0.000 0.000 0.300 91 F C 2.280 178.166 175.800 0.143 0.000 1.090 91 F CA 1.246 59.289 58.000 0.073 0.000 1.293 91 F CB -0.612 38.362 39.000 -0.044 0.000 1.013 91 F HN 0.540 nan 8.300 nan 0.000 0.486 92 D N 0.038 120.566 120.400 0.212 0.000 2.123 92 D HA -0.211 4.429 4.640 0.000 0.000 0.196 92 D C 2.166 178.493 176.300 0.045 0.000 0.992 92 D CA 1.367 55.442 54.000 0.126 0.000 0.833 92 D CB -0.482 40.360 40.800 0.070 0.000 0.954 92 D HN 0.390 nan 8.370 nan 0.000 0.455 93 E N -0.609 119.552 120.200 -0.066 0.000 2.077 93 E HA -0.245 4.105 4.350 0.000 0.000 0.193 93 E C 2.007 178.492 176.600 -0.193 0.000 0.989 93 E CA 1.065 57.366 56.400 -0.166 0.000 0.800 93 E CB 0.028 29.538 29.700 -0.317 0.000 0.746 93 E HN 0.356 nan 8.360 nan 0.000 0.452 94 H N -1.316 117.547 119.070 -0.344 0.000 2.343 94 H HA -0.038 4.518 4.556 0.000 0.000 0.303 94 H C 1.357 176.514 175.328 -0.285 0.000 1.068 94 H CA 1.967 57.801 56.048 -0.357 0.000 1.359 94 H CB -0.077 29.449 29.762 -0.393 0.000 1.402 94 H HN 0.146 nan 8.280 nan 0.000 0.515 95 F N -0.729 119.250 119.950 0.047 0.000 2.619 95 F HA 0.245 4.772 4.527 0.000 0.000 0.293 95 F C 2.219 178.015 175.800 -0.006 0.000 1.119 95 F CA 0.786 58.798 58.000 0.020 0.000 1.445 95 F CB 0.152 39.245 39.000 0.155 0.000 1.119 95 F HN 0.429 nan 8.300 nan 0.000 0.573 96 G N 0.781 109.669 108.800 0.146 0.000 2.189 96 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 96 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 96 G C 0.113 175.068 174.900 0.092 0.000 0.975 96 G CA 0.732 45.882 45.100 0.083 0.000 0.644 96 G HN 0.502 nan 8.290 nan 0.000 0.537 97 K N -0.857 119.622 120.400 0.131 0.000 2.536 97 K HA 0.684 5.004 4.320 0.000 0.000 0.269 97 K C -3.342 173.302 176.600 0.074 0.000 0.965 97 K CA -2.188 54.147 56.287 0.080 0.000 0.860 97 K CB 1.374 33.909 32.500 0.058 0.000 1.423 97 K HN -0.008 nan 8.250 nan 0.000 0.438 98 P HA 0.279 nan 4.420 nan 0.000 0.275 98 P C -0.710 176.557 177.300 -0.056 0.000 1.227 98 P CA -0.505 62.594 63.100 -0.002 0.000 0.781 98 P CB 0.408 32.102 31.700 -0.010 0.000 0.906 99 I N -1.439 119.060 120.570 -0.119 0.000 3.108 99 I HA 0.856 5.026 4.170 0.000 0.000 0.312 99 I C -0.028 175.993 176.117 -0.159 0.000 1.095 99 I CA -1.694 59.501 61.300 -0.175 0.000 1.000 99 I CB 1.825 39.664 38.000 -0.270 0.000 1.229 99 I HN 0.258 nan 8.210 nan 0.000 0.454 100 A N 1.988 124.734 122.820 -0.124 0.000 2.307 100 A HA 0.332 4.652 4.320 0.000 0.000 0.271 100 A C 1.017 178.554 177.584 -0.079 0.000 1.188 100 A CA 0.231 52.239 52.037 -0.050 0.000 0.810 100 A CB -0.114 18.891 19.000 0.009 0.000 1.123 100 A HN 0.822 nan 8.150 nan 0.000 0.509 101 S N -1.984 113.725 115.700 0.015 0.000 2.517 101 S HA 0.184 4.654 4.470 0.000 0.000 0.214 101 S C -0.714 173.691 174.600 -0.325 0.000 0.991 101 S CA 0.481 58.600 58.200 -0.135 0.000 0.906 101 S CB -0.156 63.069 63.200 0.041 0.000 0.789 101 S HN 0.508 nan 8.310 nan 0.000 0.513 102 Y N 1.602 121.915 120.300 0.022 0.000 2.658 102 Y HA 0.394 4.944 4.550 0.000 0.000 0.362 102 Y C -2.940 172.897 175.900 -0.104 0.000 1.017 102 Y CA -2.806 55.336 58.100 0.070 0.000 1.134 102 Y CB 0.415 39.033 38.460 0.263 0.000 1.144 102 Y HN 0.050 nan 8.280 nan 0.000 0.655 103 P HA 0.155 nan 4.420 nan 0.000 0.275 103 P C -2.525 174.393 177.300 -0.637 0.000 1.228 103 P CA -1.377 61.247 63.100 -0.792 0.000 0.786 103 P CB 0.565 31.900 31.700 -0.609 0.000 0.927 104 P HA 0.093 nan 4.420 nan 0.000 0.271 104 P C 1.189 178.446 177.300 -0.071 0.000 1.233 104 P CA -0.250 62.487 63.100 -0.605 0.000 0.789 104 P CB 0.463 31.741 31.700 -0.703 0.000 0.951 105 R N 1.623 122.226 120.500 0.173 0.000 2.133 105 R HA -0.276 4.064 4.340 0.000 0.000 0.245 105 R C 1.843 178.378 176.300 0.391 0.000 1.137 105 R CA 2.252 58.581 56.100 0.382 0.000 0.947 105 R CB -0.607 29.817 30.300 0.206 0.000 0.865 105 R HN 0.550 nan 8.270 nan 0.000 0.437 106 E N -0.484 119.869 120.200 0.254 0.000 2.160 106 E HA -0.161 4.189 4.350 0.000 0.000 0.195 106 E C 1.918 178.745 176.600 0.378 0.000 0.991 106 E CA 1.446 58.066 56.400 0.368 0.000 0.810 106 E CB 0.160 30.024 29.700 0.274 0.000 0.742 106 E HN 0.246 nan 8.360 nan 0.000 0.466 107 V N 1.017 121.050 119.914 0.197 0.000 2.283 107 V HA -0.251 3.869 4.120 0.000 0.000 0.243 107 V C 2.378 178.683 176.094 0.352 0.000 1.039 107 V CA 1.353 63.781 62.300 0.213 0.000 1.016 107 V CB -0.422 31.305 31.823 -0.160 0.000 0.650 107 V HN 0.332 nan 8.190 nan 0.000 0.449 108 L N -1.492 119.879 121.223 0.246 0.000 2.083 108 L HA -0.199 4.141 4.340 0.000 0.000 0.209 108 L C 2.366 179.356 176.870 0.201 0.000 1.083 108 L CA 1.843 56.810 54.840 0.211 0.000 0.752 108 L CB -0.565 41.454 42.059 -0.067 0.000 0.899 108 L HN 0.531 nan 8.230 nan 0.000 0.433 109 W N 1.824 123.198 121.300 0.123 0.000 2.333 109 W HA -0.277 4.383 4.660 0.000 0.000 0.316 109 W C 2.226 178.785 176.519 0.067 0.000 1.215 109 W CA 1.940 59.362 57.345 0.127 0.000 1.278 109 W CB -0.498 29.121 29.460 0.265 0.000 1.154 109 W HN 0.236 nan 8.180 nan 0.000 0.486 110 D N -1.862 118.636 120.400 0.164 0.000 2.123 110 D HA -0.316 4.324 4.640 0.000 0.000 0.196 110 D C 2.131 178.320 176.300 -0.185 0.000 0.992 110 D CA 1.897 55.894 54.000 -0.005 0.000 0.833 110 D CB -0.617 40.346 40.800 0.272 0.000 0.954 110 D HN 0.211 nan 8.370 nan 0.000 0.455 111 Y N 1.402 121.524 120.300 -0.297 0.000 2.114 111 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 111 Y C 2.061 177.703 175.900 -0.429 0.000 1.143 111 Y CA 2.030 59.736 58.100 -0.657 0.000 1.135 111 Y CB -0.669 37.688 38.460 -0.173 0.000 0.980 111 Y HN 0.196 nan 8.280 nan 0.000 0.499 112 I N -1.407 118.909 120.570 -0.424 0.000 2.286 112 I HA -0.202 3.968 4.170 0.000 0.000 0.248 112 I C 2.150 177.883 176.117 -0.641 0.000 1.115 112 I CA 1.704 62.702 61.300 -0.503 0.000 1.392 112 I CB -0.586 37.116 38.000 -0.498 0.000 1.065 112 I HN 0.048 nan 8.210 nan 0.000 0.418 113 K N 1.607 121.621 120.400 -0.643 0.000 2.097 113 K HA -0.045 4.275 4.320 0.000 0.000 0.206 113 K C 2.260 178.513 176.600 -0.578 0.000 1.049 113 K CA 1.511 57.342 56.287 -0.760 0.000 0.933 113 K CB -0.530 31.592 32.500 -0.630 0.000 0.717 113 K HN 0.580 nan 8.250 nan 0.000 0.442 114 G N 1.073 109.602 108.800 -0.453 0.000 2.440 114 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 114 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 114 G C 1.458 176.001 174.900 -0.594 0.000 1.154 114 G CA 0.922 45.874 45.100 -0.248 0.000 0.767 114 G HN 0.250 nan 8.290 nan 0.000 0.552 115 R N 0.199 120.066 120.500 -1.056 0.000 2.073 115 R HA -0.072 4.268 4.340 0.000 0.000 0.234 115 R C 2.756 178.583 176.300 -0.789 0.000 1.134 115 R CA 1.950 57.205 56.100 -1.408 0.000 0.952 115 R CB -0.347 29.086 30.300 -1.444 0.000 0.850 115 R HN 0.377 nan 8.270 nan 0.000 0.433 116 V N -1.900 117.594 119.914 -0.700 0.000 2.871 116 V HA -0.030 4.090 4.120 0.000 0.000 0.256 116 V C 1.583 177.559 176.094 -0.197 0.000 1.082 116 V CA 1.385 63.385 62.300 -0.500 0.000 1.105 116 V CB -0.374 30.995 31.823 -0.756 0.000 0.713 116 V HN 0.270 nan 8.190 nan 0.000 0.473 117 E N 1.004 121.089 120.200 -0.190 0.000 2.047 117 E HA -0.194 4.156 4.350 0.000 0.000 0.191 117 E C 2.247 178.824 176.600 -0.039 0.000 0.987 117 E CA 1.489 57.900 56.400 0.018 0.000 0.799 117 E CB -0.226 29.485 29.700 0.019 0.000 0.752 117 E HN 0.633 nan 8.360 nan 0.000 0.449 118 K N 0.633 120.955 120.400 -0.131 0.000 2.103 118 K HA -0.132 4.188 4.320 0.000 0.000 0.207 118 K C 1.976 178.525 176.600 -0.085 0.000 1.048 118 K CA 1.232 57.461 56.287 -0.098 0.000 0.930 118 K CB -0.074 32.349 32.500 -0.128 0.000 0.716 118 K HN 0.092 nan 8.250 nan 0.000 0.444 119 A N 0.257 123.003 122.820 -0.124 0.000 2.119 119 A HA 0.098 4.418 4.320 0.000 0.000 0.217 119 A C 1.410 178.987 177.584 -0.012 0.000 1.153 119 A CA 1.135 53.124 52.037 -0.078 0.000 0.692 119 A CB -0.525 18.404 19.000 -0.119 0.000 0.799 119 A HN 0.570 nan 8.150 nan 0.000 0.458 120 G N -1.005 107.801 108.800 0.009 0.000 2.176 120 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 120 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 120 G C 0.876 175.790 174.900 0.023 0.000 1.024 120 G CA 0.990 46.098 45.100 0.013 0.000 0.755 120 G HN 1.578 nan 8.290 nan 0.000 0.507 121 V N -2.519 117.473 119.914 0.129 0.000 3.623 121 V HA 0.316 4.436 4.120 0.000 0.000 0.271 121 V C 2.293 178.510 176.094 0.205 0.000 1.248 121 V CA 1.595 64.035 62.300 0.234 0.000 1.156 121 V CB -0.234 31.776 31.823 0.312 0.000 0.870 121 V HN 0.420 nan 8.190 nan 0.000 0.453 122 R N 2.329 122.926 120.500 0.161 0.000 2.133 122 R HA -0.234 4.106 4.340 0.000 0.000 0.247 122 R C 2.357 178.577 176.300 -0.134 0.000 1.151 122 R CA 2.347 58.392 56.100 -0.091 0.000 0.971 122 R CB -0.275 29.851 30.300 -0.289 0.000 0.866 122 R HN 0.825 nan 8.270 nan 0.000 0.447 123 K N -1.081 119.190 120.400 -0.216 0.000 2.360 123 K HA -0.181 4.139 4.320 0.000 0.000 0.201 123 K C 0.841 177.237 176.600 -0.340 0.000 1.046 123 K CA 1.511 57.614 56.287 -0.305 0.000 0.940 123 K CB -0.198 32.062 32.500 -0.399 0.000 0.748 123 K HN 0.290 nan 8.250 nan 0.000 0.465 124 Y N 1.271 121.501 120.300 -0.117 0.000 2.511 124 Y HA 0.298 4.848 4.550 0.000 0.000 0.279 124 Y C 0.713 176.463 175.900 -0.250 0.000 1.157 124 Y CA -0.409 57.592 58.100 -0.166 0.000 1.300 124 Y CB 0.216 38.579 38.460 -0.160 0.000 1.052 124 Y HN -0.058 nan 8.280 nan 0.000 0.529 125 I N 1.177 121.645 120.570 -0.171 0.000 2.359 125 I HA 0.287 4.457 4.170 0.000 0.000 0.294 125 I C -0.150 175.709 176.117 -0.431 0.000 0.987 125 I CA -0.688 60.359 61.300 -0.421 0.000 1.225 125 I CB 1.324 38.878 38.000 -0.743 0.000 1.366 125 I HN -0.129 nan 8.210 nan 0.000 0.466 126 R N 5.904 126.167 120.500 -0.394 0.000 2.233 126 R HA 0.417 4.757 4.340 0.000 0.000 0.334 126 R C -0.911 175.278 176.300 -0.185 0.000 1.037 126 R CA -0.475 55.521 56.100 -0.174 0.000 0.920 126 R CB 0.540 30.855 30.300 0.026 0.000 1.137 126 R HN 0.339 nan 8.270 nan 0.000 0.492 127 F N 1.226 121.182 119.950 0.011 0.000 2.390 127 F HA 0.051 4.578 4.527 0.000 0.000 0.307 127 F C 1.761 177.598 175.800 0.061 0.000 1.227 127 F CA -0.182 57.830 58.000 0.019 0.000 1.179 127 F CB 0.315 39.297 39.000 -0.029 0.000 1.280 127 F HN 0.602 nan 8.300 nan 0.000 0.548 128 N N -0.166 118.713 118.700 0.299 0.000 2.696 128 N HA -0.208 4.532 4.740 0.000 0.000 0.249 128 N C -1.094 174.537 175.510 0.203 0.000 1.090 128 N CA 0.517 53.701 53.050 0.224 0.000 0.716 128 N CB -0.523 38.081 38.487 0.195 0.000 1.020 128 N HN 0.525 nan 8.380 nan 0.000 0.548 129 T N 0.321 114.969 114.554 0.157 0.000 2.847 129 T HA 0.583 4.933 4.350 0.000 0.000 0.291 129 T C -0.285 174.424 174.700 0.015 0.000 0.998 129 T CA -0.322 61.822 62.100 0.074 0.000 0.967 129 T CB 1.718 70.671 68.868 0.142 0.000 0.954 129 T HN 0.324 nan 8.240 nan 0.000 0.441 130 A N 3.197 125.986 122.820 -0.052 0.000 2.292 130 A HA 0.717 5.037 4.320 0.000 0.000 0.319 130 A C 0.117 177.577 177.584 -0.206 0.000 1.206 130 A CA -0.607 51.395 52.037 -0.059 0.000 0.835 130 A CB 0.553 19.596 19.000 0.071 0.000 1.164 130 A HN 0.696 nan 8.150 nan 0.000 0.505 131 V N 4.294 124.046 119.914 -0.270 0.000 2.508 131 V HA 0.141 4.261 4.120 0.000 0.000 0.281 131 V C 1.188 177.177 176.094 -0.176 0.000 1.041 131 V CA -0.079 61.987 62.300 -0.389 0.000 1.016 131 V CB 0.699 32.138 31.823 -0.641 0.000 0.984 131 V HN 1.005 nan 8.190 nan 0.000 0.478 132 R N 1.618 122.053 120.500 -0.108 0.000 2.142 132 R HA 0.231 4.571 4.340 0.000 0.000 0.204 132 R C 0.171 176.596 176.300 0.209 0.000 1.059 132 R CA 0.508 56.635 56.100 0.044 0.000 1.055 132 R CB 0.219 30.515 30.300 -0.007 0.000 0.976 132 R HN 0.802 nan 8.270 nan 0.000 0.483 133 H N -1.366 117.729 119.070 0.042 0.000 3.094 133 H HA 0.423 4.979 4.556 0.000 0.000 0.346 133 H C -1.772 173.616 175.328 0.101 0.000 1.238 133 H CA -0.737 55.375 56.048 0.106 0.000 1.209 133 H CB 1.527 31.324 29.762 0.058 0.000 1.911 133 H HN -0.262 nan 8.280 nan 0.000 0.540 134 V N 3.984 123.905 119.914 0.012 0.000 2.482 134 V HA 0.368 4.488 4.120 0.000 0.000 0.295 134 V C -0.335 175.654 176.094 -0.175 0.000 1.026 134 V CA -0.680 61.619 62.300 -0.003 0.000 0.856 134 V CB 1.666 33.617 31.823 0.213 0.000 1.001 134 V HN 0.718 nan 8.190 nan 0.000 0.424 135 E N 3.039 123.167 120.200 -0.121 0.000 2.227 135 E HA 0.549 4.899 4.350 0.000 0.000 0.268 135 E C -1.600 175.106 176.600 0.176 0.000 0.907 135 E CA -0.740 55.627 56.400 -0.055 0.000 0.786 135 E CB 2.911 32.512 29.700 -0.165 0.000 1.191 135 E HN 0.529 nan 8.360 nan 0.000 0.411 136 F N 2.988 122.916 119.950 -0.037 0.000 2.427 136 F HA 0.333 4.860 4.527 0.000 0.000 0.346 136 F C -0.533 175.151 175.800 -0.193 0.000 1.120 136 F CA -0.872 56.980 58.000 -0.247 0.000 1.033 136 F CB 0.821 39.617 39.000 -0.341 0.000 1.126 136 F HN 0.279 nan 8.300 nan 0.000 0.462 137 N N 6.484 124.639 118.700 -0.909 0.000 2.426 137 N HA 0.064 4.804 4.740 0.000 0.000 0.257 137 N C 0.669 175.620 175.510 -0.931 0.000 1.002 137 N CA -0.315 52.325 53.050 -0.683 0.000 0.942 137 N CB 1.467 39.705 38.487 -0.416 0.000 1.112 137 N HN 0.665 nan 8.380 nan 0.000 0.499 138 E N 1.650 121.526 120.200 -0.539 0.000 2.077 138 E HA -0.181 4.169 4.350 0.000 0.000 0.193 138 E C 1.040 177.482 176.600 -0.264 0.000 0.989 138 E CA 1.312 57.509 56.400 -0.339 0.000 0.800 138 E CB 0.063 29.692 29.700 -0.119 0.000 0.746 138 E HN 0.658 nan 8.360 nan 0.000 0.452 139 D N 0.286 120.551 120.400 -0.225 0.000 2.097 139 D HA -0.122 4.518 4.640 0.000 0.000 0.195 139 D C 1.843 178.046 176.300 -0.162 0.000 0.989 139 D CA 1.876 55.784 54.000 -0.154 0.000 0.827 139 D CB -0.603 40.125 40.800 -0.119 0.000 0.966 139 D HN 0.178 nan 8.370 nan 0.000 0.456 140 S N -2.153 113.417 115.700 -0.217 0.000 2.517 140 S HA 0.113 4.583 4.470 0.000 0.000 0.214 140 S C 0.722 175.195 174.600 -0.212 0.000 0.991 140 S CA 0.220 58.312 58.200 -0.181 0.000 0.906 140 S CB 0.089 63.190 63.200 -0.165 0.000 0.789 140 S HN 0.101 nan 8.310 nan 0.000 0.513 141 Q N 1.379 120.964 119.800 -0.358 0.000 2.481 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.283 141 Q C -0.126 175.717 176.000 -0.262 0.000 1.292 141 Q CA 1.066 56.678 55.803 -0.318 0.000 0.819 141 Q CB -2.313 26.383 28.738 -0.071 0.000 1.202 141 Q HN 0.945 nan 8.270 nan 0.000 0.446 142 T N -3.563 110.706 114.554 -0.475 0.000 2.865 142 T HA 0.821 5.171 4.350 0.000 0.000 0.294 142 T C -0.372 174.147 174.700 -0.301 0.000 1.119 142 T CA -0.849 61.120 62.100 -0.218 0.000 1.007 142 T CB 1.132 69.947 68.868 -0.089 0.000 1.225 142 T HN 0.102 nan 8.240 nan 0.000 0.515 143 F N 0.596 120.652 119.950 0.177 0.000 2.443 143 F HA 0.573 5.100 4.527 0.000 0.000 0.335 143 F C 0.803 176.700 175.800 0.162 0.000 1.104 143 F CA -0.639 57.492 58.000 0.220 0.000 1.013 143 F CB 2.170 41.347 39.000 0.296 0.000 1.136 143 F HN 0.538 nan 8.300 nan 0.000 0.470 144 T N 3.259 117.971 114.554 0.263 0.000 2.758 144 T HA 0.475 4.825 4.350 0.000 0.000 0.285 144 T C -0.556 174.245 174.700 0.168 0.000 0.981 144 T CA -0.510 61.696 62.100 0.177 0.000 0.965 144 T CB 1.001 69.903 68.868 0.057 0.000 0.927 144 T HN 0.231 nan 8.240 nan 0.000 0.448 145 V N 4.500 124.542 119.914 0.213 0.000 2.370 145 V HA 0.380 4.500 4.120 0.000 0.000 0.283 145 V C 0.438 176.489 176.094 -0.073 0.000 1.023 145 V CA -0.602 61.732 62.300 0.057 0.000 0.857 145 V CB 1.551 33.398 31.823 0.040 0.000 0.985 145 V HN 0.907 nan 8.190 nan 0.000 0.443 146 T N 5.351 119.831 114.554 -0.123 0.000 2.767 146 T HA 0.627 4.977 4.350 0.000 0.000 0.284 146 T C -0.213 174.285 174.700 -0.336 0.000 0.973 146 T CA -0.321 61.672 62.100 -0.179 0.000 0.996 146 T CB 1.399 70.243 68.868 -0.040 0.000 0.927 146 T HN 0.695 nan 8.240 nan 0.000 0.456 147 V N 1.835 121.423 119.914 -0.542 0.000 3.102 147 V HA 0.720 4.840 4.120 0.000 0.000 0.312 147 V C -0.962 174.832 176.094 -0.501 0.000 1.135 147 V CA -1.259 60.672 62.300 -0.614 0.000 1.022 147 V CB 2.111 33.369 31.823 -0.941 0.000 1.056 147 V HN 0.809 nan 8.190 nan 0.000 0.436 148 Q N 1.564 121.133 119.800 -0.385 0.000 2.348 148 Q HA 0.360 4.700 4.340 0.000 0.000 0.265 148 Q C -1.257 174.513 176.000 -0.384 0.000 0.998 148 Q CA -0.480 55.103 55.803 -0.367 0.000 0.831 148 Q CB 1.547 30.052 28.738 -0.388 0.000 1.251 148 Q HN 0.949 nan 8.270 nan 0.000 0.456 149 D N 2.510 122.791 120.400 -0.197 0.000 2.339 149 D HA 0.047 4.687 4.640 0.000 0.000 0.241 149 D C 0.219 176.463 176.300 -0.094 0.000 1.183 149 D CA 0.012 53.989 54.000 -0.038 0.000 0.859 149 D CB 0.701 41.614 40.800 0.187 0.000 1.067 149 D HN 0.682 nan 8.370 nan 0.000 0.484 150 H N 2.363 121.475 119.070 0.071 0.000 2.551 150 H HA 0.021 4.577 4.556 0.000 0.000 0.266 150 H C 1.260 176.624 175.328 0.059 0.000 0.977 150 H CA 0.528 56.610 56.048 0.057 0.000 1.163 150 H CB 0.469 30.258 29.762 0.046 0.000 1.381 150 H HN 0.398 nan 8.280 nan 0.000 0.581 151 T N 0.044 114.695 114.554 0.161 0.000 2.770 151 T HA -0.105 4.245 4.350 0.000 0.000 0.263 151 T C 2.142 176.896 174.700 0.090 0.000 1.039 151 T CA 1.972 64.141 62.100 0.115 0.000 1.142 151 T CB -0.185 68.744 68.868 0.101 0.000 0.868 151 T HN 0.541 nan 8.240 nan 0.000 0.435 152 T N -0.871 113.733 114.554 0.082 0.000 3.107 152 T HA 0.125 4.475 4.350 0.000 0.000 0.249 152 T C 0.595 175.332 174.700 0.062 0.000 1.096 152 T CA 0.529 62.667 62.100 0.064 0.000 1.012 152 T CB -0.300 68.602 68.868 0.056 0.000 0.977 152 T HN 0.238 nan 8.240 nan 0.000 0.527 153 D N 1.120 121.563 120.400 0.071 0.000 2.686 153 D HA -0.134 4.506 4.640 0.000 0.000 0.235 153 D C -0.838 175.485 176.300 0.039 0.000 1.160 153 D CA 0.862 54.899 54.000 0.062 0.000 0.645 153 D CB -1.512 39.336 40.800 0.079 0.000 1.039 153 D HN 0.537 nan 8.370 nan 0.000 0.423 154 T N 0.644 115.221 114.554 0.039 0.000 2.863 154 T HA 0.660 5.010 4.350 0.000 0.000 0.285 154 T C 0.459 175.199 174.700 0.065 0.000 1.009 154 T CA -0.628 61.514 62.100 0.071 0.000 0.989 154 T CB 1.463 70.400 68.868 0.115 0.000 1.004 154 T HN 0.117 nan 8.240 nan 0.000 0.455 155 I N 3.773 124.376 120.570 0.055 0.000 2.362 155 I HA 0.533 4.703 4.170 0.000 0.000 0.289 155 I C -0.904 175.264 176.117 0.084 0.000 0.994 155 I CA -0.911 60.384 61.300 -0.008 0.000 1.158 155 I CB 0.911 38.890 38.000 -0.035 0.000 1.315 155 I HN 0.720 nan 8.210 nan 0.000 0.451 156 Y N 3.827 124.105 120.300 -0.037 0.000 2.615 156 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 156 Y C -0.747 175.141 175.900 -0.019 0.000 1.089 156 Y CA -1.146 56.944 58.100 -0.017 0.000 1.049 156 Y CB 1.276 39.735 38.460 -0.002 0.000 1.296 156 Y HN 0.479 nan 8.280 nan 0.000 0.470 157 S N 1.016 116.819 115.700 0.173 0.000 2.599 157 S HA 1.010 5.480 4.470 0.000 0.000 0.287 157 S C -1.019 173.707 174.600 0.210 0.000 1.105 157 S CA -0.347 57.908 58.200 0.092 0.000 0.899 157 S CB 1.850 65.076 63.200 0.044 0.000 1.100 157 S HN 1.686 nan 8.310 nan 0.000 0.482 158 A N 0.352 123.291 122.820 0.197 0.000 2.587 158 A HA 0.920 5.240 4.320 0.000 0.000 0.293 158 A C -0.659 176.946 177.584 0.035 0.000 1.087 158 A CA -0.596 51.517 52.037 0.127 0.000 0.692 158 A CB 1.147 20.276 19.000 0.216 0.000 1.291 158 A HN 1.799 nan 8.150 nan 0.000 0.407 159 A N 0.623 123.311 122.820 -0.220 0.000 2.305 159 A HA 0.854 5.174 4.320 0.000 0.000 0.322 159 A C -1.056 176.262 177.584 -0.443 0.000 1.187 159 A CA -0.194 51.752 52.037 -0.150 0.000 0.825 159 A CB 0.023 18.963 19.000 -0.100 0.000 1.164 159 A HN 0.814 nan 8.150 nan 0.000 0.498 160 F N 0.139 120.181 119.950 0.155 0.000 2.599 160 F HA 0.370 4.897 4.527 0.000 0.000 0.311 160 F C 0.675 176.618 175.800 0.239 0.000 1.076 160 F CA -0.661 57.440 58.000 0.168 0.000 0.937 160 F CB 2.258 41.350 39.000 0.153 0.000 1.282 160 F HN 0.639 nan 8.300 nan 0.000 0.460 161 D N 0.257 120.875 120.400 0.363 0.000 2.277 161 D HA -0.001 4.639 4.640 0.000 0.000 0.209 161 D C -0.511 175.831 176.300 0.070 0.000 0.970 161 D CA 1.395 55.499 54.000 0.174 0.000 0.874 161 D CB 0.421 41.261 40.800 0.067 0.000 0.982 161 D HN 0.304 nan 8.370 nan 0.000 0.504 162 Y N -0.403 120.119 120.300 0.369 0.000 2.553 162 Y HA 0.442 4.992 4.550 0.000 0.000 0.347 162 Y C -0.295 175.524 175.900 -0.135 0.000 1.019 162 Y CA -1.055 57.187 58.100 0.236 0.000 1.032 162 Y CB 2.285 40.900 38.460 0.258 0.000 1.284 162 Y HN -0.416 nan 8.280 nan 0.000 0.466 163 V N 2.707 122.409 119.914 -0.353 0.000 2.656 163 V HA 0.548 4.668 4.120 0.000 0.000 0.307 163 V C -1.060 174.652 176.094 -0.636 0.000 1.051 163 V CA -0.929 60.981 62.300 -0.649 0.000 0.893 163 V CB 1.977 33.165 31.823 -1.059 0.000 0.999 163 V HN 0.520 nan 8.190 nan 0.000 0.426 164 V N 3.350 122.963 119.914 -0.501 0.000 2.378 164 V HA 0.311 4.431 4.120 0.000 0.000 0.288 164 V C 0.014 175.835 176.094 -0.455 0.000 1.016 164 V CA -0.537 61.516 62.300 -0.412 0.000 0.840 164 V CB 1.471 33.146 31.823 -0.246 0.000 0.994 164 V HN 1.020 nan 8.190 nan 0.000 0.431 165 C N 6.255 125.219 119.300 -0.560 0.000 2.303 165 C HA 0.524 4.984 4.460 0.000 0.000 0.341 165 C C 0.861 175.823 174.990 -0.047 0.000 1.244 165 C CA -0.197 58.625 59.018 -0.326 0.000 1.765 165 C CB -1.158 26.320 27.740 -0.435 0.000 2.379 165 C HN 0.996 nan 8.230 nan 0.000 0.530 166 C N 4.872 124.177 119.300 0.009 0.000 2.751 166 C HA 0.220 4.680 4.460 0.000 0.000 0.248 166 C C 1.673 176.721 174.990 0.097 0.000 1.710 166 C CA -0.174 58.877 59.018 0.055 0.000 1.676 166 C CB -1.769 25.956 27.740 -0.025 0.000 3.106 166 C HN 0.979 nan 8.230 nan 0.000 0.502 167 T N -1.967 112.729 114.554 0.236 0.000 3.107 167 T HA 0.458 4.808 4.350 0.000 0.000 0.249 167 T C 1.045 175.905 174.700 0.266 0.000 1.096 167 T CA 0.756 62.999 62.100 0.238 0.000 1.012 167 T CB 0.194 69.296 68.868 0.390 0.000 0.977 167 T HN 1.188 nan 8.240 nan 0.000 0.527 168 G N 2.209 111.155 108.800 0.243 0.000 2.829 168 G HA2 -0.073 3.887 3.960 0.000 0.000 0.628 168 G HA3 -0.073 3.887 3.960 0.000 0.000 0.628 168 G C -0.182 174.732 174.900 0.024 0.000 1.412 168 G CA 0.003 45.183 45.100 0.133 0.000 0.864 168 G HN 1.200 nan 8.290 nan 0.000 0.544 169 H N -3.089 115.771 119.070 -0.352 0.000 3.109 169 H HA 0.572 5.128 4.556 0.000 0.000 0.248 169 H C -0.014 174.893 175.328 -0.703 0.000 1.177 169 H CA -0.405 55.249 56.048 -0.657 0.000 0.977 169 H CB 0.057 29.146 29.762 -1.122 0.000 2.165 169 H HN 0.449 nan 8.280 nan 0.000 0.693 170 F N 0.645 120.274 119.950 -0.536 0.000 2.831 170 F HA 0.496 5.023 4.527 0.000 0.000 0.355 170 F C 0.751 175.860 175.800 -1.152 0.000 1.341 170 F CA -0.452 56.976 58.000 -0.953 0.000 1.201 170 F CB 1.249 39.788 39.000 -0.768 0.000 1.058 170 F HN 0.242 nan 8.300 nan 0.000 0.514 171 S N -1.442 113.964 115.700 -0.489 0.000 2.769 171 S HA 0.082 4.552 4.470 0.000 0.000 0.258 171 S C 0.689 175.124 174.600 -0.275 0.000 1.080 171 S CA 0.184 58.156 58.200 -0.381 0.000 0.943 171 S CB 0.617 63.545 63.200 -0.454 0.000 0.893 171 S HN 0.128 nan 8.310 nan 0.000 0.490 172 T N 4.976 119.503 114.554 -0.045 0.000 2.762 172 T HA 0.417 4.767 4.350 0.000 0.000 0.303 172 T C -2.876 171.816 174.700 -0.014 0.000 0.977 172 T CA -1.377 60.667 62.100 -0.093 0.000 0.961 172 T CB 1.246 70.071 68.868 -0.072 0.000 0.944 172 T HN 0.034 nan 8.240 nan 0.000 0.481 173 P HA 0.080 nan 4.420 nan 0.000 0.268 173 P C -0.943 176.147 177.300 -0.352 0.000 1.205 173 P CA -0.487 62.208 63.100 -0.676 0.000 0.771 173 P CB 0.290 31.317 31.700 -1.122 0.000 0.858 174 Y N 3.758 123.844 120.300 -0.356 0.000 2.365 174 Y HA 0.385 4.935 4.550 0.000 0.000 0.340 174 Y C -0.615 175.237 175.900 -0.080 0.000 1.016 174 Y CA -0.350 57.668 58.100 -0.136 0.000 1.196 174 Y CB 0.534 38.987 38.460 -0.012 0.000 1.167 174 Y HN 0.049 nan 8.280 nan 0.000 0.509 175 V N 9.148 128.745 119.914 -0.528 0.000 2.380 175 V HA 0.304 4.424 4.120 0.000 0.000 0.268 175 V C -2.124 173.720 176.094 -0.416 0.000 1.008 175 V CA -1.476 60.643 62.300 -0.301 0.000 0.823 175 V CB 0.450 32.190 31.823 -0.138 0.000 1.053 175 V HN 0.737 nan 8.190 nan 0.000 0.446 176 P HA 0.330 nan 4.420 nan 0.000 0.274 176 P C -0.530 176.642 177.300 -0.213 0.000 1.237 176 P CA -0.238 62.609 63.100 -0.422 0.000 0.793 176 P CB 1.655 33.120 31.700 -0.392 0.000 0.977 177 E N 0.609 120.604 120.200 -0.341 0.000 2.204 177 E HA 0.442 4.792 4.350 0.000 0.000 0.276 177 E C -1.272 174.880 176.600 -0.746 0.000 0.974 177 E CA -0.563 55.637 56.400 -0.333 0.000 0.815 177 E CB 0.574 30.146 29.700 -0.214 0.000 1.119 177 E HN 0.260 nan 8.360 nan 0.000 0.393 178 F N 1.393 120.722 119.950 -1.034 0.000 2.561 178 F HA 0.238 4.765 4.527 0.000 0.000 0.321 178 F C 0.515 175.855 175.800 -0.767 0.000 1.065 178 F CA -0.916 56.551 58.000 -0.888 0.000 0.934 178 F CB 1.561 39.982 39.000 -0.966 0.000 1.215 178 F HN 0.417 nan 8.300 nan 0.000 0.471 179 E N 0.851 120.908 120.200 -0.239 0.000 2.465 179 E HA 0.274 4.624 4.350 0.000 0.000 0.260 179 E C 0.884 177.435 176.600 -0.082 0.000 0.980 179 E CA 1.166 57.479 56.400 -0.146 0.000 0.927 179 E CB 0.358 30.001 29.700 -0.095 0.000 0.934 179 E HN 0.910 nan 8.360 nan 0.000 0.459 180 G N 4.381 113.183 108.800 0.003 0.000 2.175 180 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 180 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 180 G C 0.489 175.560 174.900 0.286 0.000 0.982 180 G CA 0.130 45.301 45.100 0.118 0.000 0.641 180 G HN 0.568 nan 8.290 nan 0.000 0.527 181 F N 2.084 122.069 119.950 0.059 0.000 2.202 181 F HA -0.017 4.510 4.527 0.000 0.000 0.301 181 F C 2.615 178.482 175.800 0.113 0.000 1.082 181 F CA 1.576 59.620 58.000 0.073 0.000 1.313 181 F CB -0.186 38.845 39.000 0.052 0.000 1.024 181 F HN 0.558 nan 8.300 nan 0.000 0.495 182 E N 0.363 120.726 120.200 0.271 0.000 2.482 182 E HA -0.146 4.204 4.350 0.000 0.000 0.196 182 E C 1.288 177.973 176.600 0.142 0.000 1.047 182 E CA 0.778 57.278 56.400 0.167 0.000 0.869 182 E CB -0.337 29.431 29.700 0.114 0.000 0.836 182 E HN 0.369 nan 8.360 nan 0.000 0.520 183 K N -0.411 120.097 120.400 0.179 0.000 2.399 183 K HA 0.149 4.469 4.320 0.000 0.000 0.196 183 K C 0.307 177.010 176.600 0.173 0.000 1.117 183 K CA -0.468 55.906 56.287 0.145 0.000 0.965 183 K CB 0.291 32.868 32.500 0.129 0.000 0.983 183 K HN -0.025 nan 8.250 nan 0.000 0.531 184 F N 1.372 121.366 119.950 0.073 0.000 2.629 184 F HA 0.016 4.543 4.527 0.000 0.000 0.369 184 F C 1.299 177.108 175.800 0.014 0.000 1.125 184 F CA 0.343 58.369 58.000 0.044 0.000 1.330 184 F CB 0.996 40.017 39.000 0.034 0.000 1.071 184 F HN 0.062 nan 8.300 nan 0.000 0.595 185 G N 3.732 112.089 108.800 -0.738 0.000 2.744 185 G HA2 0.264 4.224 3.960 0.000 0.000 0.211 185 G HA3 0.264 4.224 3.960 0.000 0.000 0.211 185 G C 0.622 175.169 174.900 -0.588 0.000 1.146 185 G CA 0.369 45.158 45.100 -0.519 0.000 0.787 185 G HN 1.005 nan 8.290 nan 0.000 0.534 186 G N -0.540 107.579 108.800 -1.136 0.000 2.535 186 G HA2 0.470 4.430 3.960 0.000 0.000 0.303 186 G HA3 0.470 4.430 3.960 0.000 0.000 0.303 186 G C -0.361 174.551 174.900 0.021 0.000 1.237 186 G CA -0.902 43.944 45.100 -0.424 0.000 0.986 186 G HN 0.246 nan 8.290 nan 0.000 0.494 187 R N -0.627 119.955 120.500 0.137 0.000 2.491 187 R HA 0.293 4.633 4.340 0.000 0.000 0.283 187 R C -0.510 175.889 176.300 0.165 0.000 1.072 187 R CA -0.023 56.169 56.100 0.154 0.000 1.048 187 R CB 0.175 30.580 30.300 0.175 0.000 0.983 187 R HN 0.342 nan 8.270 nan 0.000 0.450 188 I N 6.856 127.460 120.570 0.056 0.000 2.406 188 I HA 0.339 4.509 4.170 0.000 0.000 0.290 188 I C -0.533 175.568 176.117 -0.027 0.000 0.999 188 I CA -0.861 60.382 61.300 -0.096 0.000 1.124 188 I CB 1.542 39.343 38.000 -0.332 0.000 1.289 188 I HN 0.509 nan 8.210 nan 0.000 0.441 189 L N 2.933 124.148 121.223 -0.012 0.000 2.469 189 L HA 0.626 4.966 4.340 0.000 0.000 0.256 189 L C -0.782 176.133 176.870 0.076 0.000 1.006 189 L CA -0.866 54.017 54.840 0.072 0.000 0.832 189 L CB 2.099 44.245 42.059 0.145 0.000 1.421 189 L HN 0.496 nan 8.230 nan 0.000 0.410 190 H N 1.080 120.177 119.070 0.046 0.000 2.505 190 H HA 0.417 4.973 4.556 0.000 0.000 0.355 190 H C 0.842 176.226 175.328 0.094 0.000 1.179 190 H CA 0.383 56.455 56.048 0.039 0.000 1.343 190 H CB 2.385 32.167 29.762 0.034 0.000 1.501 190 H HN 0.971 nan 8.280 nan 0.000 0.569 191 A N 3.043 125.602 122.820 -0.437 0.000 1.958 191 A HA -0.307 4.013 4.320 0.000 0.000 0.221 191 A C 2.067 179.838 177.584 0.312 0.000 1.178 191 A CA 2.218 54.191 52.037 -0.106 0.000 0.642 191 A CB -1.119 17.749 19.000 -0.220 0.000 0.816 191 A HN 0.947 nan 8.150 nan 0.000 0.453 192 H N 0.154 119.521 119.070 0.494 0.000 2.457 192 H HA -0.111 4.445 4.556 0.000 0.000 0.297 192 H C 0.670 176.180 175.328 0.303 0.000 1.092 192 H CA 1.896 58.229 56.048 0.475 0.000 1.309 192 H CB 0.003 30.053 29.762 0.480 0.000 1.382 192 H HN 0.471 nan 8.280 nan 0.000 0.535 193 D N -0.725 119.817 120.400 0.237 0.000 2.349 193 D HA -0.036 4.604 4.640 0.000 0.000 0.214 193 D C -0.204 176.203 176.300 0.179 0.000 1.063 193 D CA -0.143 53.925 54.000 0.114 0.000 0.847 193 D CB -0.322 40.569 40.800 0.153 0.000 0.933 193 D HN 0.253 nan 8.370 nan 0.000 0.513 194 F N 2.407 122.416 119.950 0.098 0.000 2.504 194 F HA 0.096 4.623 4.527 0.000 0.000 0.369 194 F C 1.215 177.104 175.800 0.148 0.000 1.082 194 F CA 0.113 58.178 58.000 0.108 0.000 1.216 194 F CB 0.670 39.672 39.000 0.003 0.000 1.108 194 F HN -0.330 nan 8.300 nan 0.000 0.554 195 R N 2.361 122.610 120.500 -0.419 0.000 2.171 195 R HA 0.136 4.476 4.340 0.000 0.000 0.171 195 R C -0.567 175.468 176.300 -0.441 0.000 1.662 195 R CA 0.105 56.059 56.100 -0.243 0.000 1.323 195 R CB -0.500 29.767 30.300 -0.055 0.000 1.180 195 R HN 0.522 nan 8.270 nan 0.000 0.474 196 D N 0.787 120.918 120.400 -0.447 0.000 2.349 196 D HA 0.321 4.961 4.640 0.000 0.000 0.232 196 D C 0.487 176.591 176.300 -0.326 0.000 1.071 196 D CA -0.124 53.651 54.000 -0.376 0.000 0.832 196 D CB 2.005 42.676 40.800 -0.214 0.000 1.086 196 D HN 0.220 nan 8.370 nan 0.000 0.504 197 A N 4.364 127.107 122.820 -0.129 0.000 2.076 197 A HA -0.143 4.177 4.320 0.000 0.000 0.220 197 A C 2.208 179.910 177.584 0.197 0.000 1.160 197 A CA 0.890 53.056 52.037 0.215 0.000 0.653 197 A CB -0.372 18.848 19.000 0.366 0.000 0.801 197 A HN 0.747 nan 8.150 nan 0.000 0.455 198 L N -0.387 120.891 121.223 0.091 0.000 2.265 198 L HA -0.209 4.131 4.340 0.000 0.000 0.215 198 L C 2.541 179.377 176.870 -0.056 0.000 1.117 198 L CA 1.592 56.471 54.840 0.064 0.000 0.782 198 L CB -0.433 41.668 42.059 0.071 0.000 0.914 198 L HN 0.743 nan 8.230 nan 0.000 0.441 199 E N 0.344 120.402 120.200 -0.236 0.000 2.338 199 E HA -0.205 4.145 4.350 0.000 0.000 0.197 199 E C 1.051 177.299 176.600 -0.588 0.000 1.007 199 E CA 1.036 57.149 56.400 -0.478 0.000 0.849 199 E CB -0.000 29.284 29.700 -0.693 0.000 0.774 199 E HN 0.481 nan 8.360 nan 0.000 0.506 200 F N 1.249 121.226 119.950 0.046 0.000 2.647 200 F HA 0.317 4.844 4.527 0.000 0.000 0.300 200 F C 0.518 176.346 175.800 0.046 0.000 1.106 200 F CA -0.581 57.451 58.000 0.053 0.000 1.313 200 F CB 0.237 39.288 39.000 0.083 0.000 1.007 200 F HN -0.194 nan 8.300 nan 0.000 0.536 201 K N 1.597 122.077 120.400 0.133 0.000 2.451 201 K HA -0.042 4.278 4.320 0.000 0.000 0.280 201 K C 0.234 176.879 176.600 0.074 0.000 1.020 201 K CA 0.558 56.903 56.287 0.096 0.000 1.008 201 K CB 0.148 32.682 32.500 0.057 0.000 0.917 201 K HN 0.242 nan 8.250 nan 0.000 0.478 202 D N 1.641 122.080 120.400 0.065 0.000 2.945 202 D HA -0.174 4.466 4.640 0.000 0.000 0.225 202 D C -0.823 175.512 176.300 0.058 0.000 1.158 202 D CA 1.226 55.255 54.000 0.048 0.000 0.805 202 D CB -0.647 40.171 40.800 0.030 0.000 1.098 202 D HN 0.550 nan 8.370 nan 0.000 0.426 203 K N -0.607 119.844 120.400 0.086 0.000 2.350 203 K HA 0.550 4.870 4.320 0.000 0.000 0.241 203 K C -0.244 176.392 176.600 0.060 0.000 0.994 203 K CA -0.555 55.787 56.287 0.091 0.000 0.839 203 K CB 1.621 34.217 32.500 0.160 0.000 1.244 203 K HN -0.205 nan 8.250 nan 0.000 0.443 204 T N 1.175 115.754 114.554 0.041 0.000 2.749 204 T HA 0.358 4.708 4.350 0.000 0.000 0.287 204 T C -0.709 173.969 174.700 -0.037 0.000 0.970 204 T CA -0.646 61.451 62.100 -0.006 0.000 0.980 204 T CB 0.809 69.680 68.868 0.004 0.000 0.924 204 T HN 0.113 nan 8.240 nan 0.000 0.456 205 V N 4.587 124.422 119.914 -0.132 0.000 2.448 205 V HA 0.452 4.572 4.120 0.000 0.000 0.295 205 V C -0.405 175.535 176.094 -0.256 0.000 1.025 205 V CA -0.967 61.195 62.300 -0.229 0.000 0.859 205 V CB 1.728 33.325 31.823 -0.377 0.000 0.988 205 V HN 0.707 nan 8.190 nan 0.000 0.431 206 L N 6.809 127.902 121.223 -0.216 0.000 2.275 206 L HA 0.603 4.943 4.340 0.000 0.000 0.288 206 L C -0.744 175.973 176.870 -0.254 0.000 1.046 206 L CA 0.223 54.946 54.840 -0.196 0.000 0.805 206 L CB 0.974 42.955 42.059 -0.130 0.000 1.193 206 L HN 0.559 nan 8.230 nan 0.000 0.426 207 L N 6.436 127.507 121.223 -0.253 0.000 2.295 207 L HA 0.461 4.801 4.340 0.000 0.000 0.281 207 L C -0.656 176.125 176.870 -0.149 0.000 1.018 207 L CA -0.768 53.924 54.840 -0.248 0.000 0.841 207 L CB 1.586 43.461 42.059 -0.307 0.000 1.218 207 L HN 0.308 nan 8.230 nan 0.000 0.424 208 V N 3.146 122.979 119.914 -0.136 0.000 2.408 208 V HA 0.842 4.962 4.120 0.000 0.000 0.267 208 V C 0.721 176.807 176.094 -0.014 0.000 1.047 208 V CA -0.003 62.250 62.300 -0.078 0.000 0.937 208 V CB 0.422 32.178 31.823 -0.112 0.000 0.999 208 V HN 0.985 nan 8.190 nan 0.000 0.472 209 G N 3.825 112.649 108.800 0.040 0.000 2.339 209 G HA2 0.301 4.261 3.960 0.000 0.000 0.381 209 G HA3 0.301 4.261 3.960 0.000 0.000 0.381 209 G C -0.315 174.645 174.900 0.099 0.000 1.400 209 G CA -0.121 45.026 45.100 0.079 0.000 1.002 209 G HN 1.261 nan 8.290 nan 0.000 0.633 210 S N -1.437 114.328 115.700 0.108 0.000 3.073 210 S HA 0.694 5.164 4.470 0.000 0.000 0.252 210 S C 0.333 174.970 174.600 0.061 0.000 0.953 210 S CA 0.913 59.181 58.200 0.112 0.000 1.105 210 S CB 0.571 63.850 63.200 0.132 0.000 1.070 210 S HN 1.443 nan 8.310 nan 0.000 0.574 211 S N -0.461 115.264 115.700 0.042 0.000 2.841 211 S HA 0.620 5.090 4.470 0.000 0.000 0.274 211 S C 0.520 175.111 174.600 -0.015 0.000 1.044 211 S CA -0.468 57.696 58.200 -0.061 0.000 0.952 211 S CB 0.035 63.215 63.200 -0.032 0.000 1.331 211 S HN 0.271 nan 8.310 nan 0.000 0.610 212 Y N 1.355 121.711 120.300 0.093 0.000 2.224 212 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 212 Y C 2.937 178.911 175.900 0.123 0.000 1.146 212 Y CA 1.577 59.741 58.100 0.106 0.000 1.182 212 Y CB -0.730 37.769 38.460 0.065 0.000 0.983 212 Y HN 0.339 nan 8.280 nan 0.000 0.524 213 S N -0.211 115.634 115.700 0.242 0.000 2.368 213 S HA -0.173 4.297 4.470 0.000 0.000 0.224 213 S C 2.375 177.009 174.600 0.057 0.000 1.029 213 S CA 0.852 59.146 58.200 0.156 0.000 0.988 213 S CB -0.681 62.584 63.200 0.109 0.000 0.838 213 S HN 0.516 nan 8.310 nan 0.000 0.462 214 A N 1.944 124.796 122.820 0.054 0.000 1.851 214 A HA -0.213 4.107 4.320 0.000 0.000 0.216 214 A C 1.990 179.650 177.584 0.127 0.000 1.195 214 A CA 1.788 53.843 52.037 0.029 0.000 0.622 214 A CB -0.839 18.197 19.000 0.061 0.000 0.831 214 A HN 0.549 nan 8.150 nan 0.000 0.444 215 E N -0.830 119.509 120.200 0.232 0.000 2.065 215 E HA -0.272 4.078 4.350 0.000 0.000 0.201 215 E C 1.823 178.644 176.600 0.368 0.000 1.016 215 E CA 1.666 58.286 56.400 0.366 0.000 0.818 215 E CB -0.241 29.646 29.700 0.312 0.000 0.749 215 E HN 0.700 nan 8.360 nan 0.000 0.453 216 D N -0.152 120.426 120.400 0.297 0.000 2.162 216 D HA -0.018 4.622 4.640 0.000 0.000 0.203 216 D C 1.838 178.259 176.300 0.201 0.000 0.967 216 D CA 0.533 54.731 54.000 0.331 0.000 0.840 216 D CB 0.131 41.186 40.800 0.425 0.000 0.972 216 D HN 0.064 nan 8.370 nan 0.000 0.482 217 I N -0.003 120.533 120.570 -0.057 0.000 2.252 217 I HA -0.083 4.087 4.170 0.000 0.000 0.245 217 I C 2.417 178.330 176.117 -0.341 0.000 1.102 217 I CA 1.062 62.073 61.300 -0.483 0.000 1.385 217 I CB -0.432 37.026 38.000 -0.904 0.000 1.064 217 I HN 0.094 nan 8.210 nan 0.000 0.414 218 G N 0.206 108.852 108.800 -0.256 0.000 2.459 218 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 218 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 218 G C 1.750 176.636 174.900 -0.023 0.000 1.183 218 G CA 1.023 45.829 45.100 -0.490 0.000 0.776 218 G HN 0.351 nan 8.290 nan 0.000 0.552 219 S N 0.224 116.188 115.700 0.439 0.000 2.374 219 S HA -0.186 4.284 4.470 0.000 0.000 0.227 219 S C 2.377 177.365 174.600 0.648 0.000 1.037 219 S CA 1.750 60.351 58.200 0.668 0.000 1.024 219 S CB -0.261 63.278 63.200 0.565 0.000 0.861 219 S HN 0.370 nan 8.310 nan 0.000 0.456 220 Q N 0.437 120.521 119.800 0.474 0.000 2.046 220 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 220 Q C 2.441 178.703 176.000 0.436 0.000 0.975 220 Q CA 1.418 57.520 55.803 0.499 0.000 0.836 220 Q CB -0.861 28.142 28.738 0.441 0.000 0.896 220 Q HN 0.572 nan 8.270 nan 0.000 0.428 221 C N -0.353 119.109 119.300 0.271 0.000 2.413 221 C HA -0.171 4.289 4.460 0.000 0.000 0.276 221 C C 2.436 177.553 174.990 0.211 0.000 1.248 221 C CA 0.914 60.063 59.018 0.218 0.000 1.742 221 C CB -1.221 26.522 27.740 0.005 0.000 2.017 221 C HN 0.626 nan 8.230 nan 0.000 0.481 222 Y N 2.335 122.696 120.300 0.102 0.000 2.097 222 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 222 Y C 2.548 178.519 175.900 0.118 0.000 1.152 222 Y CA 2.326 60.507 58.100 0.136 0.000 1.136 222 Y CB -0.657 37.968 38.460 0.276 0.000 0.975 222 Y HN 0.278 nan 8.280 nan 0.000 0.498 223 K N -1.101 119.294 120.400 -0.009 0.000 2.152 223 K HA -0.216 4.104 4.320 0.000 0.000 0.206 223 K C 0.864 177.154 176.600 -0.517 0.000 1.048 223 K CA 1.764 57.832 56.287 -0.366 0.000 0.933 223 K CB -0.440 31.848 32.500 -0.354 0.000 0.721 223 K HN 0.465 nan 8.250 nan 0.000 0.447 224 Y N -0.325 119.871 120.300 -0.173 0.000 2.524 224 Y HA 0.262 4.812 4.550 0.000 0.000 0.266 224 Y C 0.792 176.638 175.900 -0.090 0.000 1.180 224 Y CA 0.216 58.220 58.100 -0.160 0.000 1.244 224 Y CB 1.164 39.544 38.460 -0.132 0.000 1.125 224 Y HN 0.284 nan 8.280 nan 0.000 0.524 225 G N 0.208 108.988 108.800 -0.033 0.000 2.207 225 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 225 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 225 G C 0.182 175.107 174.900 0.041 0.000 1.053 225 G CA -0.233 44.848 45.100 -0.031 0.000 0.764 225 G HN 0.587 nan 8.290 nan 0.000 0.495 226 A N -0.253 122.614 122.820 0.078 0.000 2.425 226 A HA 0.684 5.004 4.320 0.000 0.000 0.242 226 A C 1.440 179.063 177.584 0.065 0.000 1.077 226 A CA 1.088 53.177 52.037 0.088 0.000 0.781 226 A CB 0.510 19.557 19.000 0.078 0.000 1.020 226 A HN 0.597 nan 8.150 nan 0.000 0.494 227 K N 0.220 120.652 120.400 0.054 0.000 2.007 227 K HA -0.044 4.276 4.320 0.000 0.000 0.206 227 K C 0.539 177.168 176.600 0.048 0.000 1.047 227 K CA 1.627 57.943 56.287 0.048 0.000 0.937 227 K CB -0.051 32.472 32.500 0.038 0.000 0.718 227 K HN 0.646 nan 8.250 nan 0.000 0.438 228 K N -0.006 120.402 120.400 0.013 0.000 2.527 228 K HA 0.371 4.691 4.320 0.000 0.000 0.260 228 K C -1.832 174.696 176.600 -0.121 0.000 0.937 228 K CA -0.654 55.623 56.287 -0.017 0.000 0.826 228 K CB 1.481 33.974 32.500 -0.010 0.000 1.359 228 K HN 0.003 nan 8.250 nan 0.000 0.434 229 L N 4.730 125.829 121.223 -0.206 0.000 2.386 229 L HA 0.602 4.942 4.340 0.000 0.000 0.271 229 L C -0.875 175.735 176.870 -0.434 0.000 0.993 229 L CA -0.898 53.643 54.840 -0.498 0.000 0.819 229 L CB 1.952 43.382 42.059 -1.048 0.000 1.294 229 L HN 0.523 nan 8.230 nan 0.000 0.414 230 I N 1.480 121.814 120.570 -0.394 0.000 2.439 230 I HA 0.329 4.499 4.170 0.000 0.000 0.285 230 I C -0.426 175.557 176.117 -0.224 0.000 1.021 230 I CA -0.246 60.910 61.300 -0.241 0.000 1.091 230 I CB 2.026 39.928 38.000 -0.163 0.000 1.242 230 I HN 0.490 nan 8.210 nan 0.000 0.439 231 S N 4.756 120.398 115.700 -0.097 0.000 2.508 231 S HA 0.553 5.023 4.470 0.000 0.000 0.284 231 S C -0.281 174.318 174.600 -0.002 0.000 1.192 231 S CA -0.698 57.491 58.200 -0.019 0.000 1.070 231 S CB 1.233 64.496 63.200 0.106 0.000 1.004 231 S HN 0.782 nan 8.310 nan 0.000 0.493 232 C N 2.293 121.603 119.300 0.016 0.000 2.498 232 C HA 0.897 5.357 4.460 0.000 0.000 0.316 232 C C -0.851 174.180 174.990 0.068 0.000 1.209 232 C CA -1.358 57.660 59.018 -0.000 0.000 1.518 232 C CB -0.712 27.060 27.740 0.054 0.000 2.147 232 C HN 0.901 nan 8.230 nan 0.000 0.483 233 Y N 0.671 121.003 120.300 0.054 0.000 2.409 233 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 233 Y C 1.152 177.101 175.900 0.082 0.000 1.033 233 Y CA -1.234 56.904 58.100 0.063 0.000 1.094 233 Y CB 0.767 39.255 38.460 0.048 0.000 1.210 233 Y HN 0.807 nan 8.280 nan 0.000 0.456 234 R N 0.512 121.157 120.500 0.242 0.000 2.056 234 R HA -0.075 4.265 4.340 0.000 0.000 0.227 234 R C 1.595 178.033 176.300 0.229 0.000 1.149 234 R CA 2.406 58.617 56.100 0.184 0.000 0.937 234 R CB -0.401 30.002 30.300 0.171 0.000 0.835 234 R HN 1.040 nan 8.270 nan 0.000 0.430 235 T N -2.690 112.015 114.554 0.252 0.000 3.044 235 T HA 0.396 4.746 4.350 0.000 0.000 0.237 235 T C 0.501 175.330 174.700 0.216 0.000 1.001 235 T CA 0.248 62.467 62.100 0.198 0.000 1.160 235 T CB 0.320 69.254 68.868 0.110 0.000 0.889 235 T HN 0.234 nan 8.240 nan 0.000 0.442 236 A N 1.804 124.686 122.820 0.102 0.000 2.539 236 A HA 0.794 5.114 4.320 0.000 0.000 0.296 236 A C -3.138 174.091 177.584 -0.591 0.000 1.073 236 A CA -2.007 49.907 52.037 -0.205 0.000 0.700 236 A CB 1.121 20.040 19.000 -0.134 0.000 1.296 236 A HN 0.242 nan 8.150 nan 0.000 0.405 237 P HA 0.250 nan 4.420 nan 0.000 0.272 237 P C 0.953 178.038 177.300 -0.358 0.000 1.223 237 P CA -0.323 62.240 63.100 -0.894 0.000 0.784 237 P CB 0.470 31.754 31.700 -0.693 0.000 0.923 238 M N 1.523 121.039 119.600 -0.140 0.000 2.108 238 M HA -0.119 4.361 4.480 0.000 0.000 0.261 238 M C 1.421 177.511 176.300 -0.350 0.000 1.066 238 M CA 2.802 58.071 55.300 -0.052 0.000 1.107 238 M CB -0.822 31.966 32.600 0.313 0.000 1.356 238 M HN 0.756 nan 8.290 nan 0.000 0.406 239 G N -2.350 106.258 108.800 -0.319 0.000 2.238 239 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 239 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 239 G C -0.151 174.397 174.900 -0.587 0.000 0.996 239 G CA -0.043 44.767 45.100 -0.483 0.000 0.632 239 G HN 0.416 nan 8.290 nan 0.000 0.503 240 Y N 1.589 121.570 120.300 -0.532 0.000 2.299 240 Y HA 0.542 5.092 4.550 0.000 0.000 0.335 240 Y C 1.153 176.428 175.900 -1.041 0.000 1.287 240 Y CA -0.408 57.168 58.100 -0.873 0.000 1.424 240 Y CB 0.552 38.249 38.460 -1.271 0.000 1.326 240 Y HN -0.093 nan 8.280 nan 0.000 0.567 241 K N 2.312 122.332 120.400 -0.634 0.000 2.250 241 K HA 0.102 4.422 4.320 0.000 0.000 0.285 241 K C -1.375 174.870 176.600 -0.592 0.000 1.097 241 K CA -0.094 55.899 56.287 -0.491 0.000 0.913 241 K CB -0.008 32.332 32.500 -0.266 0.000 1.179 241 K HN 0.598 nan 8.250 nan 0.000 0.462 242 W N 4.011 125.123 121.300 -0.313 0.000 2.303 242 W HA 0.199 4.859 4.660 0.000 0.000 0.334 242 W C -1.292 175.067 176.519 -0.266 0.000 1.197 242 W CA -1.735 55.327 57.345 -0.473 0.000 1.262 242 W CB -0.127 28.839 29.460 -0.825 0.000 1.153 242 W HN 0.416 nan 8.180 nan 0.000 0.596 243 P HA -0.143 nan 4.420 nan 0.000 0.270 243 P C 0.860 178.215 177.300 0.091 0.000 1.227 243 P CA 0.163 63.249 63.100 -0.024 0.000 0.788 243 P CB 0.746 32.281 31.700 -0.275 0.000 0.926 244 E N 2.438 122.698 120.200 0.099 0.000 2.169 244 E HA -0.279 4.071 4.350 0.000 0.000 0.202 244 E C 0.609 177.289 176.600 0.133 0.000 1.016 244 E CA 1.969 58.433 56.400 0.107 0.000 0.817 244 E CB -0.506 29.253 29.700 0.099 0.000 0.736 244 E HN 0.567 nan 8.360 nan 0.000 0.462 245 N N -0.723 118.083 118.700 0.176 0.000 2.320 245 N HA -0.028 4.712 4.740 0.000 0.000 0.237 245 N C -0.799 174.835 175.510 0.207 0.000 1.129 245 N CA -0.256 52.896 53.050 0.169 0.000 0.854 245 N CB -0.414 38.174 38.487 0.169 0.000 1.083 245 N HN 0.131 nan 8.380 nan 0.000 0.504 246 W N 2.261 123.553 121.300 -0.014 0.000 2.756 246 W HA 0.435 5.095 4.660 0.000 0.000 0.333 246 W C -1.674 174.802 176.519 -0.071 0.000 1.025 246 W CA -1.142 56.152 57.345 -0.086 0.000 1.246 246 W CB 1.012 30.390 29.460 -0.136 0.000 1.358 246 W HN -0.054 nan 8.180 nan 0.000 0.444 247 D N 3.581 124.165 120.400 0.308 0.000 2.269 247 D HA 0.300 4.940 4.640 0.000 0.000 0.244 247 D C -0.833 175.547 176.300 0.134 0.000 0.992 247 D CA -0.572 53.520 54.000 0.155 0.000 0.894 247 D CB 2.434 43.248 40.800 0.023 0.000 1.248 247 D HN 0.271 nan 8.370 nan 0.000 0.468 248 E N 0.744 121.003 120.200 0.099 0.000 2.171 248 E HA 0.383 4.733 4.350 0.000 0.000 0.271 248 E C -0.267 176.386 176.600 0.088 0.000 0.916 248 E CA -0.663 55.810 56.400 0.121 0.000 0.774 248 E CB 2.204 32.032 29.700 0.212 0.000 1.128 248 E HN 0.396 nan 8.360 nan 0.000 0.403 249 R N 1.739 122.227 120.500 -0.020 0.000 2.799 249 R HA 0.609 4.949 4.340 0.000 0.000 0.270 249 R C -2.997 173.058 176.300 -0.408 0.000 1.010 249 R CA -2.202 53.802 56.100 -0.160 0.000 0.916 249 R CB 0.934 30.990 30.300 -0.407 0.000 1.228 249 R HN 0.131 nan 8.270 nan 0.000 0.469 250 P HA 0.010 nan 4.420 nan 0.000 0.272 250 P C -0.733 176.364 177.300 -0.337 0.000 1.254 250 P CA -0.471 62.152 63.100 -0.795 0.000 0.795 250 P CB 0.373 31.865 31.700 -0.346 0.000 1.022 251 N N 0.060 118.609 118.700 -0.252 0.000 2.395 251 N HA -0.006 4.734 4.740 0.000 0.000 0.246 251 N C -0.466 175.095 175.510 0.085 0.000 1.246 251 N CA -0.023 53.005 53.050 -0.037 0.000 0.879 251 N CB -0.276 38.233 38.487 0.036 0.000 1.098 251 N HN 0.261 nan 8.380 nan 0.000 0.444 252 L N 3.552 124.770 121.223 -0.008 0.000 2.490 252 L HA 0.023 4.363 4.340 0.000 0.000 0.274 252 L C 1.149 177.959 176.870 -0.100 0.000 1.201 252 L CA 0.334 54.999 54.840 -0.292 0.000 0.869 252 L CB 0.563 42.220 42.059 -0.670 0.000 1.123 252 L HN 0.513 nan 8.230 nan 0.000 0.484 253 V N 2.376 122.221 119.914 -0.115 0.000 2.911 253 V HA 0.432 4.552 4.120 0.000 0.000 0.237 253 V C 0.655 176.752 176.094 0.005 0.000 1.156 253 V CA 0.587 62.898 62.300 0.019 0.000 1.180 253 V CB -0.429 31.398 31.823 0.006 0.000 0.932 253 V HN 0.972 nan 8.190 nan 0.000 0.483 254 R N -0.941 119.522 120.500 -0.060 0.000 2.810 254 R HA 0.851 5.191 4.340 0.000 0.000 0.266 254 R C -2.075 174.235 176.300 0.018 0.000 1.061 254 R CA -0.584 55.492 56.100 -0.041 0.000 0.943 254 R CB 2.216 32.473 30.300 -0.072 0.000 1.237 254 R HN 0.015 nan 8.270 nan 0.000 0.459 255 V N 0.006 119.966 119.914 0.078 0.000 3.049 255 V HA 0.385 4.505 4.120 0.000 0.000 0.309 255 V C -1.177 175.059 176.094 0.237 0.000 1.148 255 V CA -0.605 61.781 62.300 0.143 0.000 0.990 255 V CB 2.267 34.130 31.823 0.067 0.000 1.039 255 V HN 0.869 nan 8.190 nan 0.000 0.430 256 D N 0.825 121.420 120.400 0.325 0.000 2.666 256 D HA 0.333 4.973 4.640 0.000 0.000 0.252 256 D C 1.002 177.482 176.300 0.299 0.000 1.143 256 D CA -0.130 54.055 54.000 0.307 0.000 1.096 256 D CB 2.606 43.629 40.800 0.371 0.000 1.260 256 D HN 0.492 nan 8.370 nan 0.000 0.633 257 T N -0.236 114.431 114.554 0.189 0.000 2.788 257 T HA -0.152 4.198 4.350 0.000 0.000 0.268 257 T C 1.057 175.791 174.700 0.057 0.000 1.044 257 T CA 1.652 63.816 62.100 0.106 0.000 1.139 257 T CB 0.002 68.898 68.868 0.047 0.000 0.867 257 T HN 0.518 nan 8.240 nan 0.000 0.454 258 E N -1.052 119.224 120.200 0.127 0.000 2.712 258 E HA 0.182 4.532 4.350 0.000 0.000 0.221 258 E C -0.272 176.443 176.600 0.191 0.000 0.943 258 E CA -0.367 56.090 56.400 0.095 0.000 1.259 258 E CB 0.498 30.199 29.700 0.003 0.000 1.167 258 E HN 0.241 nan 8.360 nan 0.000 0.569 259 N N 1.246 120.055 118.700 0.181 0.000 2.328 259 N HA 0.582 5.322 4.740 0.000 0.000 0.299 259 N C -1.194 174.251 175.510 -0.108 0.000 1.179 259 N CA -0.501 52.540 53.050 -0.015 0.000 0.793 259 N CB 2.128 40.498 38.487 -0.196 0.000 1.366 259 N HN 0.136 nan 8.380 nan 0.000 0.493 260 A N 0.980 123.611 122.820 -0.315 0.000 2.350 260 A HA 0.712 5.032 4.320 0.000 0.000 0.324 260 A C -1.618 175.487 177.584 -0.798 0.000 1.118 260 A CA -0.485 51.271 52.037 -0.468 0.000 0.783 260 A CB 0.588 19.297 19.000 -0.485 0.000 1.236 260 A HN 0.597 nan 8.150 nan 0.000 0.457 261 Y N 0.375 120.321 120.300 -0.589 0.000 2.393 261 Y HA 0.679 5.229 4.550 0.000 0.000 0.341 261 Y C -0.472 175.028 175.900 -0.668 0.000 0.988 261 Y CA -0.548 57.293 58.100 -0.432 0.000 1.078 261 Y CB 1.663 40.017 38.460 -0.177 0.000 1.203 261 Y HN 0.613 nan 8.280 nan 0.000 0.453 262 F N -0.638 119.351 119.950 0.065 0.000 2.639 262 F HA 0.641 5.168 4.527 0.000 0.000 0.339 262 F C 1.051 176.854 175.800 0.005 0.000 1.071 262 F CA -1.180 56.814 58.000 -0.009 0.000 0.994 262 F CB 1.263 40.223 39.000 -0.067 0.000 1.341 262 F HN 0.521 nan 8.300 nan 0.000 0.498 263 A N -0.287 122.635 122.820 0.170 0.000 2.168 263 A HA -0.057 4.263 4.320 0.000 0.000 0.215 263 A C 1.605 179.234 177.584 0.075 0.000 1.152 263 A CA 1.100 53.187 52.037 0.084 0.000 0.716 263 A CB -0.743 18.280 19.000 0.039 0.000 0.794 263 A HN 0.787 nan 8.150 nan 0.000 0.465 264 D N -0.340 120.115 120.400 0.091 0.000 2.133 264 D HA -0.062 4.578 4.640 0.000 0.000 0.195 264 D C 1.710 178.060 176.300 0.083 0.000 0.997 264 D CA 2.164 56.204 54.000 0.067 0.000 0.840 264 D CB -0.204 40.625 40.800 0.047 0.000 0.947 264 D HN 0.638 nan 8.370 nan 0.000 0.452 265 G N -0.966 107.909 108.800 0.124 0.000 2.176 265 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 265 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 265 G C 0.442 175.434 174.900 0.154 0.000 0.986 265 G CA 0.736 45.909 45.100 0.123 0.000 0.643 265 G HN 0.630 nan 8.290 nan 0.000 0.522 266 S N -0.599 115.204 115.700 0.172 0.000 2.645 266 S HA 0.825 5.295 4.470 0.000 0.000 0.266 266 S C 0.113 174.841 174.600 0.214 0.000 1.258 266 S CA 0.455 58.746 58.200 0.153 0.000 0.990 266 S CB 2.195 65.435 63.200 0.067 0.000 0.967 266 S HN 0.866 nan 8.310 nan 0.000 0.556 267 S N 0.328 116.088 115.700 0.100 0.000 2.569 267 S HA 0.682 5.152 4.470 0.000 0.000 0.280 267 S C -1.507 173.089 174.600 -0.007 0.000 1.111 267 S CA -0.727 57.439 58.200 -0.056 0.000 0.887 267 S CB 1.497 64.617 63.200 -0.133 0.000 1.095 267 S HN 0.748 nan 8.310 nan 0.000 0.476 268 E N 1.366 121.535 120.200 -0.052 0.000 2.354 268 E HA 0.195 4.545 4.350 0.000 0.000 0.283 268 E C -1.380 175.201 176.600 -0.032 0.000 0.938 268 E CA -0.635 55.764 56.400 -0.001 0.000 0.777 268 E CB 2.151 31.898 29.700 0.079 0.000 1.222 268 E HN 0.477 nan 8.360 nan 0.000 0.423 269 K N 1.327 121.721 120.400 -0.009 0.000 2.350 269 K HA 0.366 4.686 4.320 0.000 0.000 0.279 269 K C -0.779 175.848 176.600 0.045 0.000 1.027 269 K CA -0.147 56.150 56.287 0.016 0.000 0.969 269 K CB 0.687 33.196 32.500 0.016 0.000 0.954 269 K HN 0.159 nan 8.250 nan 0.000 0.474 270 V N 4.079 124.052 119.914 0.099 0.000 2.709 270 V HA 0.116 4.236 4.120 0.000 0.000 0.308 270 V C -0.247 175.974 176.094 0.212 0.000 1.062 270 V CA -0.670 61.709 62.300 0.132 0.000 0.901 270 V CB 1.934 33.820 31.823 0.105 0.000 1.003 270 V HN 0.926 nan 8.190 nan 0.000 0.425 271 D N 2.499 122.992 120.400 0.154 0.000 2.277 271 D HA 0.342 4.982 4.640 0.000 0.000 0.209 271 D C 0.451 176.885 176.300 0.223 0.000 0.970 271 D CA 1.056 55.140 54.000 0.139 0.000 0.874 271 D CB 1.225 42.089 40.800 0.107 0.000 0.982 271 D HN 0.644 nan 8.370 nan 0.000 0.504 272 A N 0.261 123.214 122.820 0.222 0.000 2.574 272 A HA 0.642 4.962 4.320 0.000 0.000 0.297 272 A C -1.467 176.106 177.584 -0.018 0.000 1.062 272 A CA -0.584 51.566 52.037 0.188 0.000 0.686 272 A CB 1.314 20.438 19.000 0.206 0.000 1.285 272 A HN 0.004 nan 8.150 nan 0.000 0.403 273 I N 1.857 122.369 120.570 -0.096 0.000 2.418 273 I HA 0.429 4.599 4.170 0.000 0.000 0.287 273 I C -0.958 175.024 176.117 -0.225 0.000 1.008 273 I CA -0.294 60.857 61.300 -0.248 0.000 1.104 273 I CB 1.767 39.512 38.000 -0.426 0.000 1.264 273 I HN 0.482 nan 8.210 nan 0.000 0.438 274 I N 7.000 127.416 120.570 -0.256 0.000 2.354 274 I HA 0.316 4.486 4.170 0.000 0.000 0.286 274 I C -0.394 175.591 176.117 -0.220 0.000 1.007 274 I CA -0.516 60.640 61.300 -0.240 0.000 1.167 274 I CB 1.289 39.080 38.000 -0.348 0.000 1.320 274 I HN 0.331 nan 8.210 nan 0.000 0.458 275 L N 6.191 127.311 121.223 -0.171 0.000 2.325 275 L HA 0.211 4.551 4.340 0.000 0.000 0.284 275 L C -0.194 176.471 176.870 -0.343 0.000 1.089 275 L CA -0.220 54.537 54.840 -0.139 0.000 0.836 275 L CB 0.484 42.561 42.059 0.030 0.000 1.184 275 L HN 0.732 nan 8.230 nan 0.000 0.444 276 C N 1.439 120.603 119.300 -0.228 0.000 2.541 276 C HA 0.170 4.630 4.460 0.000 0.000 0.405 276 C C 1.645 176.590 174.990 -0.074 0.000 1.345 276 C CA -0.421 58.458 59.018 -0.232 0.000 1.677 276 C CB -1.357 26.297 27.740 -0.142 0.000 2.361 276 C HN 0.864 nan 8.230 nan 0.000 0.583 277 T N -2.221 112.316 114.554 -0.030 0.000 3.134 277 T HA 0.495 4.845 4.350 0.000 0.000 0.260 277 T C 1.024 175.895 174.700 0.286 0.000 1.027 277 T CA 0.607 62.824 62.100 0.194 0.000 0.913 277 T CB 0.295 69.329 68.868 0.277 0.000 1.046 277 T HN 1.043 nan 8.240 nan 0.000 0.553 278 G N 0.895 109.794 108.800 0.165 0.000 2.615 278 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 278 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 278 G C -1.075 173.774 174.900 -0.085 0.000 1.339 278 G CA -0.703 44.495 45.100 0.162 0.000 0.884 278 G HN 0.455 nan 8.290 nan 0.000 0.559 279 Y N -0.727 119.779 120.300 0.343 0.000 2.634 279 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 279 Y C 0.866 176.865 175.900 0.165 0.000 1.058 279 Y CA -0.517 57.718 58.100 0.224 0.000 1.081 279 Y CB 1.806 40.409 38.460 0.239 0.000 1.295 279 Y HN 0.827 nan 8.280 nan 0.000 0.487 280 I N -1.716 118.998 120.570 0.241 0.000 2.693 280 I HA 0.584 4.754 4.170 0.000 0.000 0.303 280 I C -1.161 174.995 176.117 0.065 0.000 1.025 280 I CA -1.060 60.335 61.300 0.160 0.000 1.086 280 I CB 1.885 39.951 38.000 0.111 0.000 1.268 280 I HN 0.528 nan 8.210 nan 0.000 0.440 281 H N 3.282 122.339 119.070 -0.020 0.000 2.878 281 H HA 0.341 4.897 4.556 0.000 0.000 0.290 281 H C -1.069 174.103 175.328 -0.260 0.000 1.065 281 H CA 0.649 56.588 56.048 -0.181 0.000 1.477 281 H CB -0.099 29.618 29.762 -0.075 0.000 1.484 281 H HN 0.554 nan 8.280 nan 0.000 0.504 282 H N 3.545 122.237 119.070 -0.630 0.000 2.924 282 H HA 0.273 4.829 4.556 0.000 0.000 0.333 282 H C -1.647 173.241 175.328 -0.734 0.000 0.979 282 H CA -1.068 54.701 56.048 -0.464 0.000 1.326 282 H CB 0.126 29.753 29.762 -0.224 0.000 1.600 282 H HN 0.441 nan 8.280 nan 0.000 0.520 283 F N 7.201 126.836 119.950 -0.526 0.000 2.564 283 F HA 0.296 4.823 4.527 0.000 0.000 0.361 283 F C -1.760 173.491 175.800 -0.914 0.000 1.161 283 F CA -2.035 55.480 58.000 -0.808 0.000 1.198 283 F CB 1.553 40.135 39.000 -0.697 0.000 1.424 283 F HN 0.482 nan 8.300 nan 0.000 0.517 284 P HA -0.134 nan 4.420 nan 0.000 0.230 284 P C 0.965 178.169 177.300 -0.160 0.000 1.158 284 P CA 0.977 63.855 63.100 -0.370 0.000 0.769 284 P CB -0.270 31.322 31.700 -0.180 0.000 0.807 285 F N -2.439 117.526 119.950 0.026 0.000 2.732 285 F HA 0.410 4.937 4.527 0.000 0.000 0.303 285 F C 0.229 176.148 175.800 0.198 0.000 1.110 285 F CA -0.745 57.311 58.000 0.094 0.000 1.355 285 F CB -0.562 38.484 39.000 0.077 0.000 1.081 285 F HN -0.314 nan 8.300 nan 0.000 0.565 286 L N 1.623 122.776 121.223 -0.116 0.000 2.365 286 L HA 0.443 4.783 4.340 0.000 0.000 0.273 286 L C -0.535 176.335 176.870 0.001 0.000 1.000 286 L CA -1.178 53.638 54.840 -0.041 0.000 0.819 286 L CB 1.277 43.165 42.059 -0.284 0.000 1.284 286 L HN -0.033 nan 8.230 nan 0.000 0.418 287 N N 0.884 119.638 118.700 0.091 0.000 2.379 287 N HA 0.146 4.886 4.740 0.000 0.000 0.260 287 N C 0.454 175.970 175.510 0.010 0.000 1.254 287 N CA -0.504 52.587 53.050 0.068 0.000 0.958 287 N CB 0.591 39.160 38.487 0.138 0.000 1.208 287 N HN 0.444 nan 8.380 nan 0.000 0.532 288 D N -0.102 120.322 120.400 0.039 0.000 2.263 288 D HA -0.142 4.498 4.640 0.000 0.000 0.208 288 D C 0.987 177.353 176.300 0.110 0.000 0.971 288 D CA 0.837 54.873 54.000 0.060 0.000 0.867 288 D CB -0.168 40.670 40.800 0.064 0.000 0.929 288 D HN 0.592 nan 8.370 nan 0.000 0.492 289 D N 0.032 120.490 120.400 0.098 0.000 2.263 289 D HA -0.150 4.490 4.640 0.000 0.000 0.208 289 D C 1.756 178.192 176.300 0.227 0.000 0.971 289 D CA 0.632 54.724 54.000 0.152 0.000 0.867 289 D CB -0.348 40.522 40.800 0.116 0.000 0.929 289 D HN 0.296 nan 8.370 nan 0.000 0.492 290 L N -1.294 119.885 121.223 -0.074 0.000 2.878 290 L HA 0.225 4.565 4.340 0.000 0.000 0.253 290 L C 1.091 177.284 176.870 -1.128 0.000 1.135 290 L CA -0.467 53.950 54.840 -0.705 0.000 0.943 290 L CB 0.698 42.233 42.059 -0.873 0.000 1.307 290 L HN -0.163 nan 8.230 nan 0.000 0.545 291 R N 1.916 122.117 120.500 -0.499 0.000 2.210 291 R HA 0.253 4.593 4.340 0.000 0.000 0.338 291 R C -0.562 175.548 176.300 -0.317 0.000 1.062 291 R CA -0.639 55.209 56.100 -0.420 0.000 0.902 291 R CB 0.847 31.061 30.300 -0.143 0.000 1.050 291 R HN -0.057 nan 8.270 nan 0.000 0.461 292 L N 5.726 126.621 121.223 -0.546 0.000 2.462 292 L HA 0.132 4.472 4.340 0.000 0.000 0.272 292 L C -1.105 175.779 176.870 0.024 0.000 1.166 292 L CA 0.500 55.166 54.840 -0.291 0.000 0.880 292 L CB 1.132 42.728 42.059 -0.771 0.000 1.142 292 L HN 0.363 nan 8.230 nan 0.000 0.473 293 V N 5.329 125.272 119.914 0.049 0.000 2.444 293 V HA 0.716 4.836 4.120 0.000 0.000 0.294 293 V C 0.019 176.073 176.094 -0.067 0.000 1.022 293 V CA -0.281 62.037 62.300 0.030 0.000 0.850 293 V CB 1.467 33.322 31.823 0.054 0.000 0.992 293 V HN 0.922 nan 8.190 nan 0.000 0.426 294 T N 3.953 118.414 114.554 -0.154 0.000 2.893 294 T HA 0.294 4.644 4.350 0.000 0.000 0.337 294 T C -1.239 173.326 174.700 -0.224 0.000 1.587 294 T CA -0.771 61.187 62.100 -0.238 0.000 1.066 294 T CB 1.479 70.110 68.868 -0.395 0.000 1.414 294 T HN 0.833 nan 8.240 nan 0.000 0.488 295 N N 2.587 121.212 118.700 -0.124 0.000 2.445 295 N HA 0.200 4.940 4.740 0.000 0.000 0.264 295 N C -0.301 175.195 175.510 -0.024 0.000 1.227 295 N CA -0.436 52.589 53.050 -0.042 0.000 0.963 295 N CB 0.380 38.857 38.487 -0.017 0.000 1.188 295 N HN 0.599 nan 8.380 nan 0.000 0.491 296 N N 0.009 118.787 118.700 0.129 0.000 2.438 296 N HA 0.065 4.805 4.740 0.000 0.000 0.267 296 N C -0.605 175.011 175.510 0.176 0.000 1.222 296 N CA -0.083 53.103 53.050 0.228 0.000 0.930 296 N CB 0.059 38.779 38.487 0.388 0.000 1.083 296 N HN 0.713 nan 8.380 nan 0.000 0.476 297 R N 1.929 122.514 120.500 0.142 0.000 2.728 297 R HA 0.262 4.602 4.340 0.000 0.000 0.274 297 R C -0.239 176.169 176.300 0.181 0.000 1.030 297 R CA -0.864 55.327 56.100 0.151 0.000 0.876 297 R CB 0.135 30.491 30.300 0.093 0.000 1.259 297 R HN 0.269 nan 8.270 nan 0.000 0.468 298 L N -0.368 120.995 121.223 0.232 0.000 2.217 298 L HA 0.159 4.499 4.340 0.000 0.000 0.211 298 L C 0.411 177.505 176.870 0.374 0.000 1.107 298 L CA 0.945 55.981 54.840 0.328 0.000 0.783 298 L CB 0.067 42.319 42.059 0.323 0.000 0.919 298 L HN 0.452 nan 8.230 nan 0.000 0.442 299 W N 1.743 123.084 121.300 0.068 0.000 2.330 299 W HA 0.298 4.958 4.660 0.000 0.000 0.286 299 W C -2.818 173.703 176.519 0.003 0.000 1.019 299 W CA -1.869 55.500 57.345 0.041 0.000 1.485 299 W CB 1.114 30.662 29.460 0.146 0.000 1.457 299 W HN -0.182 nan 8.180 nan 0.000 0.359 300 P HA 0.017 nan 4.420 nan 0.000 0.269 300 P C -0.301 176.750 177.300 -0.415 0.000 1.215 300 P CA -0.069 62.836 63.100 -0.326 0.000 0.780 300 P CB 1.049 32.535 31.700 -0.356 0.000 0.898 301 L N 2.787 123.901 121.223 -0.181 0.000 2.379 301 L HA 0.313 4.653 4.340 0.000 0.000 0.269 301 L C 0.698 177.499 176.870 -0.115 0.000 1.084 301 L CA 0.345 55.132 54.840 -0.089 0.000 0.802 301 L CB -0.493 41.567 42.059 0.002 0.000 1.175 301 L HN 0.514 nan 8.230 nan 0.000 0.448 302 N N 0.936 119.581 118.700 -0.092 0.000 2.999 302 N HA -0.157 4.583 4.740 0.000 0.000 0.242 302 N C -1.285 174.176 175.510 -0.081 0.000 1.016 302 N CA 0.517 53.461 53.050 -0.176 0.000 0.894 302 N CB -1.175 37.093 38.487 -0.365 0.000 1.113 302 N HN 0.341 nan 8.380 nan 0.000 0.555 303 L N 1.257 122.457 121.223 -0.039 0.000 2.388 303 L HA 0.387 4.727 4.340 0.000 0.000 0.267 303 L C -0.305 176.608 176.870 0.071 0.000 0.995 303 L CA -0.885 53.973 54.840 0.030 0.000 0.864 303 L CB 0.598 42.584 42.059 -0.121 0.000 1.216 303 L HN 0.089 nan 8.230 nan 0.000 0.430 304 Y N 5.193 125.547 120.300 0.090 0.000 2.511 304 Y HA -0.004 4.546 4.550 0.000 0.000 0.332 304 Y C 1.062 177.063 175.900 0.168 0.000 1.177 304 Y CA -0.182 58.012 58.100 0.157 0.000 1.422 304 Y CB 0.486 39.046 38.460 0.167 0.000 1.271 304 Y HN 0.493 nan 8.280 nan 0.000 0.550 305 K N 4.001 124.100 120.400 -0.503 0.000 2.960 305 K HA -0.253 4.067 4.320 0.000 0.000 0.259 305 K C 1.002 177.579 176.600 -0.037 0.000 1.025 305 K CA 1.085 57.138 56.287 -0.390 0.000 0.756 305 K CB -2.037 29.965 32.500 -0.831 0.000 1.221 305 K HN 1.384 nan 8.250 nan 0.000 0.483 306 G N -1.027 107.646 108.800 -0.211 0.000 2.189 306 G HA2 -0.400 3.560 3.960 0.000 0.000 0.267 306 G HA3 -0.400 3.560 3.960 0.000 0.000 0.267 306 G C 0.607 175.491 174.900 -0.026 0.000 0.975 306 G CA 1.414 46.253 45.100 -0.435 0.000 0.644 306 G HN 0.987 nan 8.290 nan 0.000 0.537 307 V N -3.564 116.447 119.914 0.161 0.000 3.294 307 V HA 0.551 4.671 4.120 0.000 0.000 0.255 307 V C 0.787 177.157 176.094 0.461 0.000 1.528 307 V CA 0.833 63.342 62.300 0.348 0.000 1.086 307 V CB 0.692 32.764 31.823 0.414 0.000 0.906 307 V HN 0.525 nan 8.190 nan 0.000 0.433 308 V N 2.800 122.976 119.914 0.438 0.000 2.432 308 V HA 0.272 4.392 4.120 0.000 0.000 0.275 308 V C -0.126 176.158 176.094 0.317 0.000 1.043 308 V CA -0.505 61.998 62.300 0.338 0.000 0.925 308 V CB 1.066 33.137 31.823 0.413 0.000 0.985 308 V HN 0.637 nan 8.190 nan 0.000 0.466 309 W N 5.082 126.418 121.300 0.061 0.000 2.368 309 W HA 0.174 4.834 4.660 0.000 0.000 0.316 309 W C 0.706 177.240 176.519 0.024 0.000 1.375 309 W CA -0.414 56.989 57.345 0.097 0.000 1.261 309 W CB 0.815 30.364 29.460 0.149 0.000 1.298 309 W HN 0.808 nan 8.180 nan 0.000 0.539 310 E N 2.405 122.380 120.200 -0.375 0.000 2.208 310 E HA -0.186 4.164 4.350 0.000 0.000 0.193 310 E C 1.106 177.470 176.600 -0.393 0.000 0.988 310 E CA 0.919 57.134 56.400 -0.309 0.000 0.828 310 E CB 0.236 29.790 29.700 -0.242 0.000 0.763 310 E HN 0.470 nan 8.360 nan 0.000 0.478 311 D N 0.535 120.506 120.400 -0.716 0.000 2.317 311 D HA -0.033 4.607 4.640 0.000 0.000 0.211 311 D C 0.333 176.520 176.300 -0.189 0.000 0.966 311 D CA 0.695 54.442 54.000 -0.422 0.000 0.876 311 D CB 0.152 40.701 40.800 -0.418 0.000 0.927 311 D HN -0.015 nan 8.370 nan 0.000 0.519 312 N N -0.191 118.456 118.700 -0.088 0.000 2.793 312 N HA 0.077 4.817 4.740 0.000 0.000 0.251 312 N C -2.654 172.904 175.510 0.079 0.000 1.308 312 N CA -1.096 51.959 53.050 0.008 0.000 0.781 312 N CB 1.618 40.106 38.487 0.002 0.000 1.439 312 N HN -0.251 nan 8.380 nan 0.000 0.562 313 P HA 0.129 nan 4.420 nan 0.000 0.253 313 P C 0.287 177.528 177.300 -0.098 0.000 1.281 313 P CA 0.525 63.598 63.100 -0.045 0.000 0.792 313 P CB 0.151 31.850 31.700 -0.002 0.000 1.193 314 K N -1.472 118.948 120.400 0.034 0.000 2.374 314 K HA 0.157 4.477 4.320 0.000 0.000 0.196 314 K C 0.090 176.783 176.600 0.154 0.000 1.023 314 K CA -0.107 56.332 56.287 0.252 0.000 1.103 314 K CB 0.136 32.793 32.500 0.261 0.000 0.848 314 K HN 0.131 nan 8.250 nan 0.000 0.528 315 F N 0.893 120.697 119.950 -0.243 0.000 2.436 315 F HA 0.407 4.934 4.527 0.000 0.000 0.340 315 F C -0.733 174.749 175.800 -0.531 0.000 1.113 315 F CA -1.031 56.752 58.000 -0.361 0.000 1.022 315 F CB 0.759 39.590 39.000 -0.282 0.000 1.128 315 F HN -0.246 nan 8.300 nan 0.000 0.466 316 F N 4.216 123.932 119.950 -0.391 0.000 2.561 316 F HA 0.519 5.046 4.527 0.000 0.000 0.321 316 F C -1.311 174.279 175.800 -0.349 0.000 1.065 316 F CA -1.049 56.867 58.000 -0.138 0.000 0.934 316 F CB 1.539 40.480 39.000 -0.100 0.000 1.215 316 F HN 0.254 nan 8.300 nan 0.000 0.471 317 Y N 2.612 123.049 120.300 0.228 0.000 2.376 317 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 317 Y C -0.538 175.464 175.900 0.170 0.000 0.965 317 Y CA -1.010 57.176 58.100 0.143 0.000 1.078 317 Y CB 1.514 40.049 38.460 0.124 0.000 1.193 317 Y HN 0.188 nan 8.280 nan 0.000 0.452 318 I N 2.230 122.975 120.570 0.291 0.000 2.441 318 I HA 0.377 4.547 4.170 0.000 0.000 0.295 318 I C 0.952 177.236 176.117 0.278 0.000 0.994 318 I CA -0.709 60.745 61.300 0.257 0.000 1.144 318 I CB 1.076 39.165 38.000 0.149 0.000 1.314 318 I HN 0.900 nan 8.210 nan 0.000 0.445 319 G N 5.666 114.697 108.800 0.386 0.000 2.160 319 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 319 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 319 G C 0.714 175.885 174.900 0.452 0.000 1.008 319 G CA -0.007 45.379 45.100 0.475 0.000 0.724 319 G HN 0.462 nan 8.290 nan 0.000 0.514 320 M N -0.670 119.125 119.600 0.324 0.000 2.556 320 M HA 0.177 4.657 4.480 0.000 0.000 0.245 320 M C 1.357 177.621 176.300 -0.061 0.000 1.128 320 M CA 0.737 56.127 55.300 0.151 0.000 1.069 320 M CB -0.406 32.260 32.600 0.111 0.000 1.469 320 M HN 0.397 nan 8.290 nan 0.000 0.494 321 Q N 0.897 120.779 119.800 0.137 0.000 2.443 321 Q HA 0.106 4.446 4.340 0.000 0.000 0.232 321 Q C -0.012 176.188 176.000 0.333 0.000 1.026 321 Q CA 0.099 55.991 55.803 0.148 0.000 0.924 321 Q CB 0.344 29.200 28.738 0.198 0.000 1.256 321 Q HN 0.049 nan 8.270 nan 0.000 0.519 322 D N 0.323 120.928 120.400 0.342 0.000 2.368 322 D HA 0.013 4.653 4.640 0.000 0.000 0.240 322 D C -0.935 175.629 176.300 0.439 0.000 1.169 322 D CA 0.158 54.440 54.000 0.468 0.000 0.906 322 D CB 0.648 41.680 40.800 0.386 0.000 1.187 322 D HN 0.291 nan 8.370 nan 0.000 0.435 323 Q N 1.979 122.000 119.800 0.369 0.000 2.339 323 Q HA 0.281 4.621 4.340 0.000 0.000 0.268 323 Q C -0.285 175.740 176.000 0.041 0.000 1.027 323 Q CA -0.586 55.396 55.803 0.299 0.000 0.759 323 Q CB 1.563 30.527 28.738 0.378 0.000 1.244 323 Q HN 0.610 nan 8.270 nan 0.000 0.464 324 W N 0.775 122.180 121.300 0.175 0.000 2.783 324 W HA 0.139 4.799 4.660 0.000 0.000 0.287 324 W C 0.093 176.553 176.519 -0.099 0.000 1.085 324 W CA -0.009 57.280 57.345 -0.094 0.000 1.646 324 W CB 0.166 29.489 29.460 -0.228 0.000 1.135 324 W HN 0.519 nan 8.180 nan 0.000 0.548 325 Y N 1.576 122.036 120.300 0.267 0.000 2.385 325 Y HA 0.139 4.689 4.550 0.000 0.000 0.346 325 Y C 1.530 177.441 175.900 0.019 0.000 1.270 325 Y CA 0.761 58.992 58.100 0.219 0.000 1.472 325 Y CB 0.728 39.314 38.460 0.209 0.000 1.354 325 Y HN -0.060 nan 8.280 nan 0.000 0.611 326 S N -0.492 115.198 115.700 -0.017 0.000 4.406 326 S HA 0.096 4.566 4.470 0.000 0.000 0.160 326 S C 1.247 175.334 174.600 -0.856 0.000 0.981 326 S CA -0.199 57.750 58.200 -0.418 0.000 1.170 326 S CB -0.301 62.839 63.200 -0.100 0.000 1.909 326 S HN 0.340 nan 8.310 nan 0.000 0.836 327 F N 3.475 123.232 119.950 -0.321 0.000 2.043 327 F HA -0.079 4.448 4.527 0.000 0.000 0.297 327 F C 2.682 178.480 175.800 -0.003 0.000 1.118 327 F CA 1.260 59.263 58.000 0.005 0.000 1.202 327 F CB -1.813 37.167 39.000 -0.034 0.000 0.965 327 F HN 0.428 nan 8.300 nan 0.000 0.482 328 N N 0.310 119.121 118.700 0.186 0.000 2.161 328 N HA -0.318 4.422 4.740 0.000 0.000 0.199 328 N C 1.994 177.506 175.510 0.003 0.000 0.990 328 N CA 2.468 55.589 53.050 0.119 0.000 0.902 328 N CB -0.494 38.100 38.487 0.179 0.000 1.074 328 N HN 0.338 nan 8.380 nan 0.000 0.556 329 M N -0.277 119.268 119.600 -0.091 0.000 2.099 329 M HA -0.153 4.327 4.480 0.000 0.000 0.262 329 M C 1.729 178.006 176.300 -0.038 0.000 1.067 329 M CA 1.483 56.705 55.300 -0.129 0.000 1.124 329 M CB -0.161 32.381 32.600 -0.097 0.000 1.353 329 M HN 0.029 nan 8.290 nan 0.000 0.410 330 F N 1.149 121.216 119.950 0.195 0.000 2.120 330 F HA -0.255 4.272 4.527 0.000 0.000 0.300 330 F C 2.005 177.865 175.800 0.099 0.000 1.095 330 F CA 1.236 59.343 58.000 0.178 0.000 1.249 330 F CB -1.750 37.394 39.000 0.240 0.000 0.995 330 F HN 0.231 nan 8.300 nan 0.000 0.480 331 D N 0.338 120.857 120.400 0.197 0.000 2.106 331 D HA -0.185 4.455 4.640 0.000 0.000 0.191 331 D C 2.396 178.528 176.300 -0.281 0.000 0.997 331 D CA 1.774 55.750 54.000 -0.040 0.000 0.834 331 D CB -0.755 39.832 40.800 -0.355 0.000 0.956 331 D HN 0.221 nan 8.370 nan 0.000 0.448 332 A N 0.568 123.120 122.820 -0.447 0.000 1.902 332 A HA -0.253 4.067 4.320 0.000 0.000 0.217 332 A C 2.112 179.634 177.584 -0.104 0.000 1.181 332 A CA 1.687 53.473 52.037 -0.419 0.000 0.623 332 A CB -0.669 18.099 19.000 -0.386 0.000 0.818 332 A HN 0.266 nan 8.150 nan 0.000 0.443 333 Q N -0.714 119.081 119.800 -0.009 0.000 2.096 333 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 333 Q C 2.427 178.519 176.000 0.153 0.000 0.982 333 Q CA 1.543 57.417 55.803 0.119 0.000 0.850 333 Q CB -0.377 28.486 28.738 0.208 0.000 0.901 333 Q HN 0.697 nan 8.270 nan 0.000 0.422 334 A N 0.356 123.265 122.820 0.149 0.000 1.897 334 A HA -0.141 4.179 4.320 0.000 0.000 0.215 334 A C 1.741 179.294 177.584 -0.051 0.000 1.181 334 A CA 0.566 52.628 52.037 0.042 0.000 0.620 334 A CB -0.937 18.109 19.000 0.077 0.000 0.821 334 A HN 0.517 nan 8.150 nan 0.000 0.443 335 W N -1.234 119.952 121.300 -0.189 0.000 2.338 335 W HA -0.247 4.413 4.660 0.000 0.000 0.304 335 W C 2.197 178.625 176.519 -0.153 0.000 1.212 335 W CA 1.789 59.025 57.345 -0.180 0.000 1.264 335 W CB -0.469 28.935 29.460 -0.092 0.000 1.142 335 W HN 0.612 nan 8.180 nan 0.000 0.512 336 Y N 0.958 121.276 120.300 0.030 0.000 2.184 336 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 336 Y C 2.474 178.309 175.900 -0.109 0.000 1.129 336 Y CA 2.359 60.444 58.100 -0.024 0.000 1.144 336 Y CB -0.962 37.488 38.460 -0.015 0.000 0.995 336 Y HN -0.135 nan 8.280 nan 0.000 0.513 337 A N 1.387 124.075 122.820 -0.219 0.000 1.927 337 A HA -0.317 4.003 4.320 0.000 0.000 0.220 337 A C 2.331 179.481 177.584 -0.723 0.000 1.185 337 A CA 2.555 54.256 52.037 -0.560 0.000 0.639 337 A CB -0.969 17.712 19.000 -0.531 0.000 0.820 337 A HN 0.680 nan 8.150 nan 0.000 0.451 338 R N -0.641 119.459 120.500 -0.666 0.000 2.075 338 R HA -0.127 4.213 4.340 0.000 0.000 0.232 338 R C 1.249 177.207 176.300 -0.570 0.000 1.126 338 R CA 1.896 57.483 56.100 -0.855 0.000 0.963 338 R CB -0.567 28.912 30.300 -1.368 0.000 0.858 338 R HN 0.311 nan 8.270 nan 0.000 0.435 339 D N 0.375 120.509 120.400 -0.443 0.000 2.178 339 D HA -0.126 4.514 4.640 0.000 0.000 0.202 339 D C 1.903 178.037 176.300 -0.277 0.000 0.974 339 D CA 1.295 55.120 54.000 -0.292 0.000 0.841 339 D CB 0.002 40.702 40.800 -0.167 0.000 0.953 339 D HN 0.219 nan 8.370 nan 0.000 0.478 340 V N 0.134 119.813 119.914 -0.392 0.000 2.379 340 V HA -0.157 3.963 4.120 0.000 0.000 0.245 340 V C 2.071 178.042 176.094 -0.205 0.000 1.044 340 V CA 1.098 63.252 62.300 -0.242 0.000 1.036 340 V CB -0.394 31.325 31.823 -0.174 0.000 0.664 340 V HN 0.097 nan 8.190 nan 0.000 0.453 341 I N -0.079 120.260 120.570 -0.386 0.000 2.286 341 I HA -0.235 3.935 4.170 0.000 0.000 0.248 341 I C 2.532 178.451 176.117 -0.329 0.000 1.115 341 I CA 2.184 63.142 61.300 -0.570 0.000 1.392 341 I CB -0.199 37.426 38.000 -0.624 0.000 1.065 341 I HN 0.300 nan 8.210 nan 0.000 0.418 342 M N -0.163 119.316 119.600 -0.201 0.000 2.618 342 M HA 0.122 4.602 4.480 0.000 0.000 0.240 342 M C 1.431 177.700 176.300 -0.052 0.000 1.123 342 M CA 0.744 55.987 55.300 -0.094 0.000 1.060 342 M CB 0.146 32.691 32.600 -0.091 0.000 1.535 342 M HN 0.461 nan 8.290 nan 0.000 0.507 343 G N 0.952 109.723 108.800 -0.048 0.000 2.162 343 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 343 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 343 G C 0.945 175.843 174.900 -0.002 0.000 0.976 343 G CA 0.538 45.638 45.100 0.001 0.000 0.655 343 G HN 0.460 nan 8.290 nan 0.000 0.533 344 R N -0.785 119.697 120.500 -0.030 0.000 2.153 344 R HA 0.292 4.632 4.340 0.000 0.000 0.218 344 R C 0.848 177.154 176.300 0.010 0.000 1.072 344 R CA 0.816 56.908 56.100 -0.013 0.000 0.990 344 R CB 0.078 30.359 30.300 -0.032 0.000 0.889 344 R HN 0.432 nan 8.270 nan 0.000 0.452 345 L N 2.704 123.927 121.223 -0.001 0.000 2.417 345 L HA 0.372 4.712 4.340 0.000 0.000 0.259 345 L C -2.303 174.609 176.870 0.072 0.000 1.023 345 L CA -2.127 52.743 54.840 0.050 0.000 0.901 345 L CB 1.638 43.732 42.059 0.058 0.000 1.227 345 L HN -0.130 nan 8.230 nan 0.000 0.454 346 P HA 0.067 nan 4.420 nan 0.000 0.268 346 P C -0.507 176.869 177.300 0.127 0.000 1.204 346 P CA -0.491 62.665 63.100 0.093 0.000 0.768 346 P CB 1.124 32.870 31.700 0.077 0.000 0.842 347 L N 5.562 126.858 121.223 0.122 0.000 2.426 347 L HA 0.282 4.622 4.340 0.000 0.000 0.271 347 L C -1.126 175.762 176.870 0.030 0.000 1.169 347 L CA -1.367 53.538 54.840 0.107 0.000 0.836 347 L CB -1.142 40.968 42.059 0.086 0.000 1.112 347 L HN 0.419 nan 8.230 nan 0.000 0.465 348 P HA 0.239 nan 4.420 nan 0.000 0.289 348 P C -0.599 176.645 177.300 -0.094 0.000 1.299 348 P CA -0.592 62.473 63.100 -0.057 0.000 0.766 348 P CB 0.314 31.968 31.700 -0.076 0.000 1.226 349 S N -1.216 114.444 115.700 -0.067 0.000 2.600 349 S HA 0.077 4.547 4.470 0.000 0.000 0.265 349 S C 1.296 175.838 174.600 -0.098 0.000 1.325 349 S CA -0.277 57.886 58.200 -0.062 0.000 1.002 349 S CB 0.525 63.705 63.200 -0.034 0.000 0.921 349 S HN 0.515 nan 8.310 nan 0.000 0.554 350 K N 0.917 121.269 120.400 -0.081 0.000 2.063 350 K HA -0.174 4.146 4.320 0.000 0.000 0.208 350 K C 2.010 178.567 176.600 -0.072 0.000 1.048 350 K CA 1.910 58.143 56.287 -0.090 0.000 0.928 350 K CB -0.331 32.123 32.500 -0.076 0.000 0.713 350 K HN 0.810 nan 8.250 nan 0.000 0.442 351 E N 0.305 120.476 120.200 -0.048 0.000 2.085 351 E HA -0.217 4.133 4.350 0.000 0.000 0.194 351 E C 1.915 178.504 176.600 -0.017 0.000 0.994 351 E CA 1.621 58.005 56.400 -0.027 0.000 0.801 351 E CB 0.008 29.698 29.700 -0.016 0.000 0.743 351 E HN 0.451 nan 8.360 nan 0.000 0.453 352 E N 0.342 120.522 120.200 -0.033 0.000 2.106 352 E HA -0.132 4.218 4.350 0.000 0.000 0.192 352 E C 2.124 178.714 176.600 -0.017 0.000 0.984 352 E CA 0.827 57.218 56.400 -0.015 0.000 0.806 352 E CB -0.054 29.633 29.700 -0.022 0.000 0.750 352 E HN 0.265 nan 8.360 nan 0.000 0.458 353 M N 0.608 120.127 119.600 -0.136 0.000 2.086 353 M HA -0.186 4.294 4.480 0.000 0.000 0.261 353 M C 2.288 178.655 176.300 0.111 0.000 1.067 353 M CA 1.419 56.614 55.300 -0.174 0.000 1.116 353 M CB -0.171 32.223 32.600 -0.344 0.000 1.348 353 M HN -0.105 nan 8.290 nan 0.000 0.407 354 K N 0.452 120.882 120.400 0.049 0.000 2.057 354 K HA -0.057 4.263 4.320 0.000 0.000 0.207 354 K C 1.926 178.596 176.600 0.116 0.000 1.049 354 K CA 1.619 57.952 56.287 0.077 0.000 0.931 354 K CB -0.366 32.144 32.500 0.017 0.000 0.714 354 K HN 0.307 nan 8.250 nan 0.000 0.440 355 A N 1.029 123.905 122.820 0.093 0.000 1.902 355 A HA -0.242 4.078 4.320 0.000 0.000 0.217 355 A C 2.084 179.756 177.584 0.147 0.000 1.181 355 A CA 2.060 54.155 52.037 0.096 0.000 0.623 355 A CB -0.746 18.292 19.000 0.064 0.000 0.818 355 A HN 0.472 nan 8.150 nan 0.000 0.443 356 D N -0.396 120.137 120.400 0.222 0.000 2.097 356 D HA -0.115 4.525 4.640 0.000 0.000 0.195 356 D C 2.024 178.577 176.300 0.422 0.000 0.989 356 D CA 1.670 55.869 54.000 0.332 0.000 0.827 356 D CB 0.066 41.162 40.800 0.492 0.000 0.966 356 D HN 0.356 nan 8.370 nan 0.000 0.456 357 S N 0.263 116.232 115.700 0.449 0.000 2.383 357 S HA -0.176 4.294 4.470 0.000 0.000 0.229 357 S C 1.920 176.762 174.600 0.403 0.000 1.030 357 S CA 1.017 59.547 58.200 0.549 0.000 1.002 357 S CB -0.236 63.258 63.200 0.491 0.000 0.829 357 S HN 0.378 nan 8.310 nan 0.000 0.467 358 M N 1.464 121.210 119.600 0.243 0.000 2.117 358 M HA -0.116 4.364 4.480 0.000 0.000 0.262 358 M C 2.128 178.469 176.300 0.067 0.000 1.065 358 M CA 1.604 56.992 55.300 0.147 0.000 1.114 358 M CB -0.365 32.291 32.600 0.093 0.000 1.361 358 M HN 0.339 nan 8.290 nan 0.000 0.408 359 A N -0.273 122.565 122.820 0.031 0.000 1.908 359 A HA -0.214 4.106 4.320 0.000 0.000 0.218 359 A C 1.655 179.072 177.584 -0.278 0.000 1.181 359 A CA 1.742 53.705 52.037 -0.123 0.000 0.627 359 A CB -1.449 17.453 19.000 -0.164 0.000 0.818 359 A HN 0.819 nan 8.150 nan 0.000 0.445 360 W N -0.559 120.535 121.300 -0.344 0.000 2.402 360 W HA -0.061 4.599 4.660 0.000 0.000 0.286 360 W C 2.441 178.608 176.519 -0.587 0.000 1.221 360 W CA 1.426 58.330 57.345 -0.734 0.000 1.257 360 W CB -0.114 28.263 29.460 -1.804 0.000 1.120 360 W HN 0.332 nan 8.180 nan 0.000 0.551 361 R N 1.168 121.590 120.500 -0.131 0.000 2.073 361 R HA -0.107 4.233 4.340 0.000 0.000 0.229 361 R C 1.668 177.971 176.300 0.006 0.000 1.120 361 R CA 1.931 58.078 56.100 0.077 0.000 0.967 361 R CB -0.793 29.654 30.300 0.245 0.000 0.862 361 R HN 0.161 nan 8.270 nan 0.000 0.436 362 E N 0.041 120.222 120.200 -0.031 0.000 2.070 362 E HA -0.253 4.097 4.350 0.000 0.000 0.197 362 E C 1.755 178.308 176.600 -0.078 0.000 1.004 362 E CA 1.916 58.285 56.400 -0.052 0.000 0.805 362 E CB -0.099 29.561 29.700 -0.067 0.000 0.744 362 E HN 0.138 nan 8.360 nan 0.000 0.451 363 K N 1.138 121.472 120.400 -0.110 0.000 2.026 363 K HA -0.190 4.130 4.320 0.000 0.000 0.208 363 K C 1.974 178.497 176.600 -0.128 0.000 1.048 363 K CA 1.638 57.869 56.287 -0.093 0.000 0.929 363 K CB -0.113 32.332 32.500 -0.093 0.000 0.713 363 K HN 0.063 nan 8.250 nan 0.000 0.439 364 E N 0.335 120.419 120.200 -0.193 0.000 2.097 364 E HA -0.218 4.132 4.350 0.000 0.000 0.196 364 E C 1.737 178.221 176.600 -0.193 0.000 1.000 364 E CA 1.559 57.732 56.400 -0.378 0.000 0.804 364 E CB -0.149 29.431 29.700 -0.200 0.000 0.740 364 E HN 0.379 nan 8.360 nan 0.000 0.454 365 L N 0.319 121.486 121.223 -0.093 0.000 2.456 365 L HA -0.099 4.241 4.340 0.000 0.000 0.224 365 L C 2.351 179.183 176.870 -0.065 0.000 1.148 365 L CA 0.742 55.548 54.840 -0.057 0.000 0.825 365 L CB -0.161 41.882 42.059 -0.027 0.000 0.937 365 L HN 0.118 nan 8.230 nan 0.000 0.450 366 T N -0.327 114.175 114.554 -0.086 0.000 2.985 366 T HA 0.061 4.411 4.350 0.000 0.000 0.266 366 T C 0.720 175.371 174.700 -0.081 0.000 1.076 366 T CA 0.101 62.155 62.100 -0.076 0.000 1.135 366 T CB 0.011 68.833 68.868 -0.077 0.000 0.890 366 T HN -0.119 nan 8.240 nan 0.000 0.480 367 L N 2.003 123.161 121.223 -0.109 0.000 2.462 367 L HA 0.126 4.466 4.340 0.000 0.000 0.272 367 L C 1.124 177.949 176.870 -0.076 0.000 1.166 367 L CA 0.438 55.213 54.840 -0.109 0.000 0.880 367 L CB 0.637 42.602 42.059 -0.156 0.000 1.142 367 L HN -0.005 nan 8.230 nan 0.000 0.473 368 V N 0.331 120.200 119.914 -0.075 0.000 2.911 368 V HA 0.128 4.248 4.120 0.000 0.000 0.237 368 V C 0.889 176.946 176.094 -0.061 0.000 1.156 368 V CA 0.823 63.089 62.300 -0.057 0.000 1.180 368 V CB 0.359 32.151 31.823 -0.052 0.000 0.932 368 V HN 0.856 nan 8.190 nan 0.000 0.483 369 T N -1.594 112.903 114.554 -0.096 0.000 2.928 369 T HA 0.680 5.030 4.350 0.000 0.000 0.284 369 T C 1.270 175.858 174.700 -0.187 0.000 1.008 369 T CA 0.158 62.191 62.100 -0.113 0.000 1.057 369 T CB 1.961 70.756 68.868 -0.122 0.000 1.018 369 T HN 0.283 nan 8.240 nan 0.000 0.493 370 A N 0.907 123.632 122.820 -0.158 0.000 1.915 370 A HA -0.216 4.104 4.320 0.000 0.000 0.220 370 A C 2.233 179.328 177.584 -0.814 0.000 1.198 370 A CA 2.348 54.204 52.037 -0.300 0.000 0.647 370 A CB -1.278 17.698 19.000 -0.040 0.000 0.825 370 A HN 1.051 nan 8.150 nan 0.000 0.456 371 E N -0.473 119.324 120.200 -0.672 0.000 2.077 371 E HA -0.238 4.112 4.350 0.000 0.000 0.193 371 E C 1.938 178.008 176.600 -0.883 0.000 0.989 371 E CA 1.411 57.206 56.400 -1.009 0.000 0.800 371 E CB -0.164 29.319 29.700 -0.362 0.000 0.746 371 E HN 0.763 nan 8.360 nan 0.000 0.452 372 E N -0.285 119.625 120.200 -0.483 0.000 2.204 372 E HA -0.191 4.159 4.350 0.000 0.000 0.195 372 E C 2.035 178.453 176.600 -0.302 0.000 0.990 372 E CA 1.107 57.328 56.400 -0.300 0.000 0.821 372 E CB 0.016 29.607 29.700 -0.182 0.000 0.750 372 E HN 0.371 nan 8.360 nan 0.000 0.477 373 M N -0.315 119.004 119.600 -0.469 0.000 2.115 373 M HA -0.111 4.369 4.480 0.000 0.000 0.261 373 M C 2.231 178.309 176.300 -0.369 0.000 1.079 373 M CA 1.278 56.372 55.300 -0.343 0.000 1.143 373 M CB -0.259 32.170 32.600 -0.285 0.000 1.332 373 M HN 0.240 nan 8.290 nan 0.000 0.421 374 Y N -1.056 118.800 120.300 -0.738 0.000 2.421 374 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 374 Y C 2.082 177.975 175.900 -0.011 0.000 1.136 374 Y CA 1.111 58.901 58.100 -0.518 0.000 1.255 374 Y CB -2.104 35.795 38.460 -0.936 0.000 0.991 374 Y HN 0.063 nan 8.280 nan 0.000 0.552 375 T N 0.408 114.933 114.554 -0.048 0.000 2.777 375 T HA -0.212 4.138 4.350 0.000 0.000 0.266 375 T C 1.485 176.279 174.700 0.158 0.000 1.040 375 T CA 1.667 63.836 62.100 0.115 0.000 1.141 375 T CB -0.692 68.168 68.868 -0.012 0.000 0.868 375 T HN 0.607 nan 8.240 nan 0.000 0.444 376 Y N 1.773 122.084 120.300 0.019 0.000 2.097 376 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 376 Y C 2.761 178.796 175.900 0.226 0.000 1.152 376 Y CA 1.972 60.135 58.100 0.104 0.000 1.136 376 Y CB -0.348 38.157 38.460 0.075 0.000 0.975 376 Y HN 0.146 nan 8.280 nan 0.000 0.498 377 Q N -0.188 119.867 119.800 0.424 0.000 2.181 377 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 377 Q C 2.379 178.433 176.000 0.089 0.000 0.980 377 Q CA 1.645 57.670 55.803 0.371 0.000 0.862 377 Q CB -0.611 28.454 28.738 0.545 0.000 0.905 377 Q HN 0.666 nan 8.270 nan 0.000 0.429 378 G N 0.544 109.402 108.800 0.097 0.000 2.446 378 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 378 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 378 G C 1.001 175.843 174.900 -0.096 0.000 1.168 378 G CA 1.059 46.105 45.100 -0.090 0.000 0.771 378 G HN 0.371 nan 8.290 nan 0.000 0.551 379 D N -0.626 119.771 120.400 -0.006 0.000 2.144 379 D HA -0.110 4.530 4.640 0.000 0.000 0.200 379 D C 1.953 178.294 176.300 0.068 0.000 0.978 379 D CA 0.767 54.772 54.000 0.008 0.000 0.833 379 D CB -0.277 40.523 40.800 0.001 0.000 0.961 379 D HN 0.360 nan 8.370 nan 0.000 0.470 380 Y N 1.717 121.944 120.300 -0.121 0.000 2.097 380 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 380 Y C 2.177 177.930 175.900 -0.245 0.000 1.152 380 Y CA 1.158 59.086 58.100 -0.287 0.000 1.136 380 Y CB -0.645 37.624 38.460 -0.318 0.000 0.975 380 Y HN -0.104 nan 8.280 nan 0.000 0.498 381 I N 0.041 120.355 120.570 -0.427 0.000 2.286 381 I HA -0.303 3.867 4.170 0.000 0.000 0.248 381 I C 2.475 178.358 176.117 -0.389 0.000 1.115 381 I CA 1.633 62.613 61.300 -0.533 0.000 1.392 381 I CB -0.443 37.267 38.000 -0.483 0.000 1.065 381 I HN 0.257 nan 8.210 nan 0.000 0.418 382 Q N 1.423 121.051 119.800 -0.288 0.000 2.061 382 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 382 Q C 1.979 177.881 176.000 -0.164 0.000 0.984 382 Q CA 2.126 57.801 55.803 -0.213 0.000 0.846 382 Q CB -0.472 28.178 28.738 -0.147 0.000 0.902 382 Q HN 0.420 nan 8.270 nan 0.000 0.421 383 N N -0.574 118.043 118.700 -0.138 0.000 2.104 383 N HA -0.182 4.558 4.740 0.000 0.000 0.190 383 N C 1.758 177.160 175.510 -0.180 0.000 1.024 383 N CA 1.595 54.586 53.050 -0.099 0.000 0.853 383 N CB -0.126 38.357 38.487 -0.005 0.000 1.008 383 N HN 0.337 nan 8.380 nan 0.000 0.424 384 L N 1.301 122.334 121.223 -0.318 0.000 1.988 384 L HA -0.152 4.188 4.340 0.000 0.000 0.207 384 L C 2.616 179.396 176.870 -0.150 0.000 1.071 384 L CA 1.242 55.893 54.840 -0.315 0.000 0.744 384 L CB -0.624 41.160 42.059 -0.459 0.000 0.893 384 L HN 0.255 nan 8.230 nan 0.000 0.433 385 I N -2.766 117.713 120.570 -0.153 0.000 2.454 385 I HA -0.207 3.963 4.170 0.000 0.000 0.254 385 I C 1.544 177.661 176.117 0.000 0.000 1.156 385 I CA 1.373 62.646 61.300 -0.045 0.000 1.433 385 I CB -0.583 37.424 38.000 0.011 0.000 1.082 385 I HN 0.176 nan 8.210 nan 0.000 0.432 386 D N 1.388 121.769 120.400 -0.031 0.000 2.264 386 D HA -0.074 4.566 4.640 0.000 0.000 0.208 386 D C 2.070 178.390 176.300 0.032 0.000 0.966 386 D CA 1.278 55.276 54.000 -0.002 0.000 0.864 386 D CB -0.093 40.697 40.800 -0.016 0.000 0.933 386 D HN 0.502 nan 8.370 nan 0.000 0.499 387 M N -0.571 119.056 119.600 0.046 0.000 2.561 387 M HA 0.041 4.521 4.480 0.000 0.000 0.238 387 M C 0.157 176.534 176.300 0.128 0.000 1.131 387 M CA 0.584 55.942 55.300 0.096 0.000 1.046 387 M CB 0.649 33.329 32.600 0.132 0.000 1.532 387 M HN -0.273 nan 8.290 nan 0.000 0.497 388 T N -0.809 113.821 114.554 0.127 0.000 2.916 388 T HA 0.107 4.457 4.350 0.000 0.000 0.305 388 T C 0.081 174.891 174.700 0.182 0.000 1.119 388 T CA -0.673 61.536 62.100 0.181 0.000 1.008 388 T CB 2.175 71.193 68.868 0.250 0.000 1.129 388 T HN 0.057 nan 8.240 nan 0.000 0.480 389 D N 0.690 121.221 120.400 0.219 0.000 4.551 389 D HA -0.225 4.415 4.640 0.000 0.000 0.191 389 D C 0.298 176.719 176.300 0.201 0.000 1.416 389 D CA 1.717 55.865 54.000 0.248 0.000 0.898 389 D CB -0.224 40.816 40.800 0.399 0.000 0.859 389 D HN 0.525 nan 8.370 nan 0.000 0.592 390 Y N 0.227 120.507 120.300 -0.032 0.000 2.511 390 Y HA 0.243 4.793 4.550 0.000 0.000 0.332 390 Y C -2.007 173.785 175.900 -0.179 0.000 1.177 390 Y CA -2.043 55.808 58.100 -0.416 0.000 1.422 390 Y CB 0.596 38.556 38.460 -0.833 0.000 1.271 390 Y HN -0.070 nan 8.280 nan 0.000 0.550 391 P HA 0.055 nan 4.420 nan 0.000 0.267 391 P C -1.080 176.206 177.300 -0.024 0.000 1.209 391 P CA -0.074 62.879 63.100 -0.245 0.000 0.763 391 P CB 0.500 32.005 31.700 -0.325 0.000 0.816 392 S N 3.536 119.260 115.700 0.039 0.000 2.562 392 S HA 0.554 5.024 4.470 0.000 0.000 0.281 392 S C -0.107 174.589 174.600 0.161 0.000 1.333 392 S CA -0.308 57.934 58.200 0.070 0.000 1.052 392 S CB -0.334 62.864 63.200 -0.004 0.000 0.884 392 S HN 0.422 nan 8.310 nan 0.000 0.506 393 F N -1.342 118.611 119.950 0.006 0.000 2.692 393 F HA 0.623 5.150 4.527 0.000 0.000 0.320 393 F C -0.719 175.100 175.800 0.033 0.000 1.123 393 F CA -1.628 56.381 58.000 0.015 0.000 0.961 393 F CB 0.601 39.616 39.000 0.026 0.000 1.383 393 F HN 0.415 nan 8.300 nan 0.000 0.483 394 D N 1.746 122.231 120.400 0.141 0.000 2.435 394 D HA 0.246 4.886 4.640 0.000 0.000 0.230 394 D C 1.017 177.322 176.300 0.009 0.000 1.215 394 D CA 0.360 54.381 54.000 0.034 0.000 0.947 394 D CB 0.279 41.134 40.800 0.091 0.000 1.048 394 D HN 0.638 nan 8.370 nan 0.000 0.512 395 I N 4.484 124.952 120.570 -0.171 0.000 2.193 395 I HA -0.124 4.046 4.170 0.000 0.000 0.240 395 I C -0.712 175.461 176.117 0.094 0.000 1.084 395 I CA 0.426 61.676 61.300 -0.083 0.000 1.365 395 I CB -0.775 37.082 38.000 -0.239 0.000 1.064 395 I HN 0.313 nan 8.210 nan 0.000 0.410 396 P HA -0.233 nan 4.420 nan 0.000 0.216 396 P C 1.386 178.747 177.300 0.101 0.000 1.154 396 P CA 1.990 65.141 63.100 0.086 0.000 0.865 396 P CB -0.061 31.667 31.700 0.047 0.000 0.789 397 A N -1.289 121.582 122.820 0.084 0.000 2.015 397 A HA -0.143 4.177 4.320 0.000 0.000 0.219 397 A C 2.129 179.756 177.584 0.072 0.000 1.163 397 A CA 2.116 54.200 52.037 0.079 0.000 0.646 397 A CB -1.723 17.321 19.000 0.074 0.000 0.806 397 A HN 0.182 nan 8.150 nan 0.000 0.448 398 T N 0.841 115.468 114.554 0.121 0.000 2.737 398 T HA -0.128 4.222 4.350 0.000 0.000 0.265 398 T C 1.806 176.523 174.700 0.028 0.000 1.038 398 T CA 1.307 63.442 62.100 0.058 0.000 1.144 398 T CB -0.425 68.600 68.868 0.261 0.000 0.866 398 T HN 0.493 nan 8.240 nan 0.000 0.434 399 N N 1.441 120.283 118.700 0.237 0.000 2.060 399 N HA -0.112 4.628 4.740 0.000 0.000 0.195 399 N C 1.823 177.445 175.510 0.186 0.000 1.028 399 N CA 1.073 54.317 53.050 0.324 0.000 0.861 399 N CB -0.219 38.489 38.487 0.370 0.000 1.029 399 N HN 0.268 nan 8.380 nan 0.000 0.428 400 K N 0.384 120.852 120.400 0.113 0.000 2.097 400 K HA 0.018 4.338 4.320 0.000 0.000 0.206 400 K C 1.979 178.572 176.600 -0.012 0.000 1.049 400 K CA 0.945 57.271 56.287 0.065 0.000 0.933 400 K CB -0.813 31.725 32.500 0.062 0.000 0.717 400 K HN 0.295 nan 8.250 nan 0.000 0.442 401 T N 1.197 115.693 114.554 -0.097 0.000 2.746 401 T HA -0.101 4.249 4.350 0.000 0.000 0.267 401 T C 1.746 176.234 174.700 -0.353 0.000 1.039 401 T CA 1.120 63.073 62.100 -0.244 0.000 1.142 401 T CB -0.306 68.331 68.868 -0.385 0.000 0.866 401 T HN 0.030 nan 8.240 nan 0.000 0.444 402 F N 0.989 120.732 119.950 -0.346 0.000 2.134 402 F HA 0.032 4.559 4.527 0.000 0.000 0.299 402 F C 2.142 177.849 175.800 -0.156 0.000 1.097 402 F CA 0.372 58.141 58.000 -0.385 0.000 1.264 402 F CB -0.777 37.551 39.000 -1.120 0.000 1.001 402 F HN 0.076 nan 8.300 nan 0.000 0.479 403 L N -0.088 121.140 121.223 0.008 0.000 2.046 403 L HA -0.205 4.135 4.340 0.000 0.000 0.208 403 L C 2.269 178.974 176.870 -0.275 0.000 1.077 403 L CA 1.625 56.439 54.840 -0.044 0.000 0.747 403 L CB -0.441 41.611 42.059 -0.011 0.000 0.896 403 L HN 0.122 nan 8.230 nan 0.000 0.432 404 E N -0.733 119.377 120.200 -0.150 0.000 2.038 404 E HA -0.310 4.040 4.350 0.000 0.000 0.195 404 E C 1.728 178.208 176.600 -0.201 0.000 1.000 404 E CA 1.803 58.096 56.400 -0.178 0.000 0.803 404 E CB -0.468 29.274 29.700 0.071 0.000 0.750 404 E HN 0.713 nan 8.360 nan 0.000 0.448 405 W N 2.370 123.571 121.300 -0.165 0.000 2.318 405 W HA -0.228 4.432 4.660 0.000 0.000 0.313 405 W C 1.898 178.428 176.519 0.018 0.000 1.221 405 W CA 1.454 58.801 57.345 0.004 0.000 1.266 405 W CB -0.096 29.326 29.460 -0.064 0.000 1.150 405 W HN -0.176 nan 8.180 nan 0.000 0.496 406 K N -0.453 119.796 120.400 -0.252 0.000 2.097 406 K HA -0.208 4.112 4.320 0.000 0.000 0.206 406 K C 1.903 178.407 176.600 -0.160 0.000 1.049 406 K CA 2.064 58.114 56.287 -0.394 0.000 0.933 406 K CB -0.989 31.416 32.500 -0.157 0.000 0.717 406 K HN 0.512 nan 8.250 nan 0.000 0.442 407 H N -1.020 117.942 119.070 -0.179 0.000 2.353 407 H HA -0.077 4.479 4.556 0.000 0.000 0.300 407 H C 1.961 177.221 175.328 -0.114 0.000 1.090 407 H CA 1.126 57.082 56.048 -0.152 0.000 1.327 407 H CB -0.034 29.633 29.762 -0.158 0.000 1.383 407 H HN 0.453 nan 8.280 nan 0.000 0.508 408 H N 0.303 119.381 119.070 0.014 0.000 2.457 408 H HA -0.059 4.497 4.556 0.000 0.000 0.294 408 H C 2.029 177.301 175.328 -0.094 0.000 1.064 408 H CA 0.609 56.591 56.048 -0.110 0.000 1.330 408 H CB 0.303 29.927 29.762 -0.230 0.000 1.395 408 H HN 0.255 nan 8.280 nan 0.000 0.541 409 K N 0.843 121.172 120.400 -0.118 0.000 2.031 409 K HA -0.086 4.234 4.320 0.000 0.000 0.205 409 K C 2.093 178.604 176.600 -0.148 0.000 1.049 409 K CA 0.824 56.906 56.287 -0.343 0.000 0.939 409 K CB 0.074 32.152 32.500 -0.703 0.000 0.717 409 K HN 0.084 nan 8.250 nan 0.000 0.438 410 K N 1.323 121.729 120.400 0.010 0.000 2.063 410 K HA -0.188 4.132 4.320 0.000 0.000 0.208 410 K C 1.935 178.523 176.600 -0.019 0.000 1.048 410 K CA 1.646 57.958 56.287 0.040 0.000 0.928 410 K CB 0.065 32.557 32.500 -0.014 0.000 0.713 410 K HN 0.159 nan 8.250 nan 0.000 0.442 411 E N -0.064 120.130 120.200 -0.010 0.000 2.023 411 E HA -0.149 4.201 4.350 0.000 0.000 0.196 411 E C 0.312 176.897 176.600 -0.025 0.000 1.003 411 E CA 0.886 57.284 56.400 -0.004 0.000 0.809 411 E CB 0.069 29.803 29.700 0.057 0.000 0.755 411 E HN 0.089 nan 8.360 nan 0.000 0.449 412 N N -0.768 117.916 118.700 -0.026 0.000 2.616 412 N HA 0.014 4.754 4.740 0.000 0.000 0.281 412 N C -0.472 174.981 175.510 -0.095 0.000 1.145 412 N CA -0.183 52.829 53.050 -0.065 0.000 0.919 412 N CB 1.094 39.576 38.487 -0.008 0.000 1.509 412 N HN -0.036 nan 8.380 nan 0.000 0.537 413 I N 3.015 123.430 120.570 -0.258 0.000 2.756 413 I HA 0.034 4.204 4.170 0.000 0.000 0.262 413 I C 1.357 177.413 176.117 -0.102 0.000 1.225 413 I CA 1.220 62.299 61.300 -0.368 0.000 1.472 413 I CB 0.183 37.682 38.000 -0.835 0.000 1.094 413 I HN 0.600 nan 8.210 nan 0.000 0.454 414 M N -0.871 118.674 119.600 -0.092 0.000 2.509 414 M HA 0.160 4.640 4.480 0.000 0.000 0.250 414 M C 1.562 177.797 176.300 -0.108 0.000 1.132 414 M CA 0.904 56.169 55.300 -0.058 0.000 1.080 414 M CB -1.090 31.570 32.600 0.100 0.000 1.408 414 M HN 0.409 nan 8.290 nan 0.000 0.484 415 T N -3.040 111.479 114.554 -0.058 0.000 3.132 415 T HA 0.115 4.465 4.350 0.000 0.000 0.274 415 T C 1.223 175.909 174.700 -0.022 0.000 1.011 415 T CA -0.484 61.588 62.100 -0.048 0.000 0.899 415 T CB -0.868 68.019 68.868 0.031 0.000 1.089 415 T HN 0.247 nan 8.240 nan 0.000 0.543 416 F N 2.133 122.002 119.950 -0.134 0.000 2.216 416 F HA 0.257 4.784 4.527 0.000 0.000 0.300 416 F C 2.008 177.694 175.800 -0.189 0.000 1.085 416 F CA 0.320 58.282 58.000 -0.063 0.000 1.326 416 F CB -0.443 38.489 39.000 -0.114 0.000 1.027 416 F HN -0.011 nan 8.300 nan 0.000 0.497 417 R N 0.543 120.310 120.500 -1.221 0.000 2.339 417 R HA -0.042 4.298 4.340 0.000 0.000 0.199 417 R C 0.430 176.526 176.300 -0.339 0.000 1.018 417 R CA 0.741 56.077 56.100 -1.274 0.000 1.036 417 R CB -0.427 29.142 30.300 -1.219 0.000 0.899 417 R HN 0.379 nan 8.270 nan 0.000 0.473 418 D N -0.380 119.926 120.400 -0.155 0.000 2.325 418 D HA 0.042 4.682 4.640 0.000 0.000 0.225 418 D C 0.247 176.438 176.300 -0.181 0.000 1.096 418 D CA 0.419 54.378 54.000 -0.069 0.000 0.844 418 D CB 0.239 40.974 40.800 -0.108 0.000 0.925 418 D HN 0.284 nan 8.370 nan 0.000 0.513 419 H N -0.278 118.767 119.070 -0.042 0.000 2.559 419 H HA 0.529 5.085 4.556 0.000 0.000 0.343 419 H C 0.019 175.259 175.328 -0.147 0.000 1.209 419 H CA -0.370 55.580 56.048 -0.164 0.000 1.287 419 H CB 1.751 31.278 29.762 -0.390 0.000 1.650 419 H HN -0.174 nan 8.280 nan 0.000 0.567 420 S N 0.166 115.674 115.700 -0.321 0.000 2.570 420 S HA 0.555 5.025 4.470 0.000 0.000 0.286 420 S C -1.448 172.760 174.600 -0.653 0.000 1.099 420 S CA -0.788 57.213 58.200 -0.332 0.000 0.913 420 S CB 1.553 64.680 63.200 -0.123 0.000 1.085 420 S HN 0.450 nan 8.310 nan 0.000 0.480 421 Y N -0.130 120.191 120.300 0.035 0.000 2.638 421 Y HA 0.675 5.225 4.550 0.000 0.000 0.339 421 Y C -0.056 175.825 175.900 -0.031 0.000 1.084 421 Y CA -1.353 56.751 58.100 0.008 0.000 1.068 421 Y CB 1.071 39.506 38.460 -0.042 0.000 1.294 421 Y HN 0.586 nan 8.280 nan 0.000 0.480 422 R N 1.013 121.602 120.500 0.147 0.000 2.265 422 R HA 0.412 4.752 4.340 0.000 0.000 0.314 422 R C -0.211 176.115 176.300 0.043 0.000 1.053 422 R CA -0.161 55.981 56.100 0.071 0.000 0.931 422 R CB 0.984 31.325 30.300 0.068 0.000 1.024 422 R HN 0.665 nan 8.270 nan 0.000 0.457 423 S N 3.855 119.570 115.700 0.025 0.000 2.549 423 S HA 0.069 4.539 4.470 0.000 0.000 0.283 423 S C 0.801 175.420 174.600 0.032 0.000 1.320 423 S CA -0.434 57.778 58.200 0.020 0.000 1.058 423 S CB 0.318 63.540 63.200 0.037 0.000 0.882 423 S HN 0.680 nan 8.310 nan 0.000 0.498 424 L N 4.592 125.834 121.223 0.030 0.000 2.567 424 L HA 0.128 4.468 4.340 0.000 0.000 0.225 424 L C 1.895 178.806 176.870 0.067 0.000 1.119 424 L CA -0.000 54.882 54.840 0.070 0.000 0.871 424 L CB -0.210 41.926 42.059 0.128 0.000 1.036 424 L HN 0.609 nan 8.230 nan 0.000 0.459 425 M N -1.001 118.613 119.600 0.023 0.000 2.412 425 M HA 0.076 4.556 4.480 0.000 0.000 0.263 425 M C 2.251 178.564 176.300 0.022 0.000 1.122 425 M CA 1.686 56.990 55.300 0.007 0.000 1.179 425 M CB -1.340 31.240 32.600 -0.033 0.000 1.335 425 M HN 0.321 nan 8.290 nan 0.000 0.465 426 T N -3.483 111.088 114.554 0.028 0.000 2.990 426 T HA 0.416 4.766 4.350 0.000 0.000 0.249 426 T C 1.491 176.209 174.700 0.030 0.000 1.039 426 T CA 0.889 63.005 62.100 0.028 0.000 1.036 426 T CB 0.278 69.167 68.868 0.034 0.000 0.994 426 T HN 0.537 nan 8.240 nan 0.000 0.489 427 G N 1.939 110.760 108.800 0.034 0.000 2.176 427 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 427 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 427 G C 0.211 175.129 174.900 0.030 0.000 0.979 427 G CA 0.300 45.420 45.100 0.034 0.000 0.641 427 G HN 1.184 nan 8.290 nan 0.000 0.530 428 T N -1.396 113.175 114.554 0.027 0.000 2.744 428 T HA 0.660 5.010 4.350 0.000 0.000 0.291 428 T C 0.368 175.078 174.700 0.017 0.000 0.957 428 T CA -0.354 61.759 62.100 0.021 0.000 1.002 428 T CB 1.947 70.827 68.868 0.020 0.000 0.919 428 T HN 0.583 nan 8.240 nan 0.000 0.468 429 M N 3.802 123.411 119.600 0.015 0.000 2.260 429 M HA 0.434 4.914 4.480 0.000 0.000 0.348 429 M C 0.327 176.622 176.300 -0.007 0.000 1.342 429 M CA -0.428 54.877 55.300 0.009 0.000 1.040 429 M CB -0.529 32.077 32.600 0.008 0.000 1.810 429 M HN 0.898 nan 8.290 nan 0.000 0.453 430 A N 8.149 130.959 122.820 -0.017 0.000 2.425 430 A HA 0.626 4.946 4.320 0.000 0.000 0.249 430 A C -2.337 175.225 177.584 -0.037 0.000 1.084 430 A CA -1.140 50.874 52.037 -0.039 0.000 0.781 430 A CB -0.782 18.183 19.000 -0.059 0.000 1.019 430 A HN 0.735 nan 8.150 nan 0.000 0.490 431 P HA 0.200 nan 4.420 nan 0.000 0.276 431 P C -0.541 176.740 177.300 -0.030 0.000 1.252 431 P CA -0.555 62.524 63.100 -0.035 0.000 0.802 431 P CB 0.626 32.304 31.700 -0.037 0.000 1.035 432 K N 0.780 121.162 120.400 -0.030 0.000 2.355 432 K HA 0.005 4.325 4.320 0.000 0.000 0.270 432 K C 0.465 177.065 176.600 -0.000 0.000 1.003 432 K CA -0.093 56.184 56.287 -0.017 0.000 0.957 432 K CB -0.025 32.452 32.500 -0.038 0.000 0.939 432 K HN 0.521 nan 8.250 nan 0.000 0.482 433 H N 1.313 120.323 119.070 -0.099 0.000 2.679 433 H HA 0.010 4.566 4.556 0.000 0.000 0.369 433 H C 0.846 176.076 175.328 -0.164 0.000 1.178 433 H CA 0.483 56.402 56.048 -0.215 0.000 1.419 433 H CB 0.809 30.456 29.762 -0.191 0.000 1.458 433 H HN 0.744 nan 8.280 nan 0.000 0.605 434 H N -0.562 118.049 119.070 -0.766 0.000 2.524 434 H HA 0.171 4.727 4.556 0.000 0.000 0.282 434 H C -0.302 174.828 175.328 -0.330 0.000 1.016 434 H CA 0.663 56.425 56.048 -0.478 0.000 1.270 434 H CB -0.013 29.485 29.762 -0.441 0.000 1.394 434 H HN 0.310 nan 8.280 nan 0.000 0.568 435 T N 3.017 117.420 114.554 -0.251 0.000 2.928 435 T HA 0.309 4.659 4.350 0.000 0.000 0.296 435 T C -2.884 171.910 174.700 0.156 0.000 1.000 435 T CA -1.537 60.601 62.100 0.064 0.000 0.989 435 T CB 2.540 71.531 68.868 0.205 0.000 1.005 435 T HN 0.050 nan 8.240 nan 0.000 0.442 436 P HA 0.006 nan 4.420 nan 0.000 0.267 436 P C 0.255 177.661 177.300 0.176 0.000 1.200 436 P CA -0.371 62.812 63.100 0.139 0.000 0.772 436 P CB 1.020 32.761 31.700 0.068 0.000 0.855 437 W N 3.869 125.159 121.300 -0.017 0.000 2.321 437 W HA -0.224 4.436 4.660 0.000 0.000 0.306 437 W C 1.939 178.334 176.519 -0.207 0.000 1.217 437 W CA 1.152 58.371 57.345 -0.210 0.000 1.257 437 W CB -0.710 28.501 29.460 -0.415 0.000 1.145 437 W HN 0.290 nan 8.180 nan 0.000 0.509 438 I N 0.934 121.492 120.570 -0.020 0.000 2.423 438 I HA -0.284 3.886 4.170 0.000 0.000 0.254 438 I C 1.442 177.334 176.117 -0.375 0.000 1.151 438 I CA 2.121 63.281 61.300 -0.234 0.000 1.421 438 I CB -0.418 37.615 38.000 0.055 0.000 1.079 438 I HN -0.038 nan 8.210 nan 0.000 0.431 439 D N 0.455 120.720 120.400 -0.225 0.000 2.389 439 D HA 0.250 4.890 4.640 0.000 0.000 0.206 439 D C 0.974 177.189 176.300 -0.142 0.000 1.055 439 D CA 0.480 54.373 54.000 -0.178 0.000 0.856 439 D CB 0.205 40.961 40.800 -0.075 0.000 0.957 439 D HN 0.336 nan 8.370 nan 0.000 0.509 440 A N 1.426 124.176 122.820 -0.118 0.000 2.990 440 A HA 0.139 4.459 4.320 0.000 0.000 0.282 440 A C 1.122 178.706 177.584 0.000 0.000 1.688 440 A CA -0.166 51.920 52.037 0.081 0.000 1.391 440 A CB -0.421 18.828 19.000 0.415 0.000 1.112 440 A HN -0.012 nan 8.150 nan 0.000 0.588 441 L N 0.431 121.616 121.223 -0.063 0.000 2.217 441 L HA 0.027 4.367 4.340 0.000 0.000 0.211 441 L C 0.985 177.956 176.870 0.168 0.000 1.107 441 L CA 1.152 55.936 54.840 -0.092 0.000 0.783 441 L CB -0.490 41.463 42.059 -0.177 0.000 0.919 441 L HN 0.584 nan 8.230 nan 0.000 0.442 442 D N 0.108 120.635 120.400 0.212 0.000 2.317 442 D HA 0.012 4.652 4.640 0.000 0.000 0.252 442 D C 0.383 176.898 176.300 0.359 0.000 1.174 442 D CA -0.105 54.056 54.000 0.267 0.000 0.866 442 D CB 1.139 42.061 40.800 0.203 0.000 1.127 442 D HN 0.219 nan 8.370 nan 0.000 0.467 443 D N 0.939 121.570 120.400 0.384 0.000 2.328 443 D HA -0.052 4.588 4.640 0.000 0.000 0.221 443 D C 0.279 176.699 176.300 0.199 0.000 1.072 443 D CA -0.311 53.914 54.000 0.376 0.000 0.850 443 D CB -0.313 40.754 40.800 0.444 0.000 0.922 443 D HN 0.169 nan 8.370 nan 0.000 0.516 444 S N 0.222 116.038 115.700 0.193 0.000 2.580 444 S HA 0.115 4.585 4.470 0.000 0.000 0.274 444 S C 1.377 176.077 174.600 0.166 0.000 1.329 444 S CA -0.928 57.367 58.200 0.160 0.000 1.036 444 S CB 1.587 64.881 63.200 0.156 0.000 0.919 444 S HN 0.083 nan 8.310 nan 0.000 0.515 445 L N 1.486 122.809 121.223 0.166 0.000 1.991 445 L HA -0.187 4.153 4.340 0.000 0.000 0.221 445 L C 2.429 179.428 176.870 0.216 0.000 1.079 445 L CA 2.949 57.906 54.840 0.195 0.000 0.778 445 L CB -1.777 40.420 42.059 0.230 0.000 0.893 445 L HN 1.100 nan 8.230 nan 0.000 0.437 446 E N -0.026 120.286 120.200 0.186 0.000 2.119 446 E HA -0.300 4.050 4.350 0.000 0.000 0.221 446 E C 1.956 178.658 176.600 0.171 0.000 1.062 446 E CA 2.825 59.322 56.400 0.161 0.000 0.894 446 E CB -0.518 29.264 29.700 0.136 0.000 0.785 446 E HN 0.602 nan 8.360 nan 0.000 0.472 447 A N -1.400 121.537 122.820 0.195 0.000 2.014 447 A HA -0.090 4.230 4.320 0.000 0.000 0.218 447 A C 2.129 179.918 177.584 0.342 0.000 1.163 447 A CA 1.324 53.490 52.037 0.217 0.000 0.652 447 A CB -0.724 18.407 19.000 0.218 0.000 0.808 447 A HN 0.567 nan 8.150 nan 0.000 0.449 448 Y N -0.100 120.313 120.300 0.189 0.000 2.337 448 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 448 Y C 1.649 177.673 175.900 0.208 0.000 1.123 448 Y CA 1.287 59.495 58.100 0.179 0.000 1.201 448 Y CB 0.068 38.468 38.460 -0.101 0.000 1.011 448 Y HN 0.184 nan 8.280 nan 0.000 0.545 449 L N -0.335 121.025 121.223 0.228 0.000 2.567 449 L HA 0.089 4.429 4.340 0.000 0.000 0.225 449 L C 1.357 178.282 176.870 0.091 0.000 1.119 449 L CA 0.291 55.203 54.840 0.120 0.000 0.871 449 L CB -0.288 41.867 42.059 0.160 0.000 1.036 449 L HN 0.155 nan 8.230 nan 0.000 0.459 450 S N 0.000 115.762 115.700 0.103 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.217 58.200 0.029 0.000 1.107 450 S CB 0.000 63.207 63.200 0.011 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517