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 2dwc_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVMIKLRDEL GTATTDSAQK ILLLGSGELG KEIAIEAQRL GVEVVAVDRY DATA SEQUENCE ANAPAMQVAH RSYVGNMMDK DFLWSVVERE KPDAIIPEIE AINLDALFEF DATA SEQUENCE EKDGYFVVPN ARATWIAMHR ERLRETLVKE AKVPTSRYMY ATTLDELYEA DATA SEQUENCE CEKIGYPCHT KAIMSXXXXG SYFVKGPEDI PKAWEEXXXX XXXXXEKIIV DATA SEQUENCE EEHIDFDVEV TELAVRHFDE NGEIVTTFPK PVGHYQIDGD YHASWQPAEI DATA SEQUENCE SEKAEREVYR IAKRITDVLG GLGIFGVEMF VKGDKVWANE VSPRPHDTGM DATA SEQUENCE VTLASHPPGF SEFALHLRAV LGLPIPGEWV DGYRLFPMLI PAATHVIKAK DATA SEQUENCE VSGYSPRFRG LVKALSVPNA TVRLFGKPEA YVGRRLGIAL AWDKDVEVAK DATA SEQUENCE RKAEMVAHMI ELRTRSSDWH DQ 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.148 176.094 0.090 0.000 1.182 2 V CA 0.000 62.345 62.300 0.075 0.000 1.235 2 V CB 0.000 31.856 31.823 0.055 0.000 1.184 3 V N 3.639 123.599 119.914 0.076 0.000 2.540 3 V HA 0.098 4.221 4.120 0.005 0.000 0.297 3 V C 1.737 177.814 176.094 -0.028 0.000 1.024 3 V CA 0.942 63.265 62.300 0.038 0.000 1.105 3 V CB 0.910 32.730 31.823 -0.006 0.000 0.938 3 V HN 1.106 nan 8.190 nan 0.000 0.482 4 M N 5.644 125.175 119.600 -0.115 0.000 2.502 4 M HA 0.299 4.782 4.480 0.005 0.000 0.243 4 M C 0.565 176.750 176.300 -0.192 0.000 1.130 4 M CA 0.818 56.055 55.300 -0.104 0.000 1.055 4 M CB -0.014 32.575 32.600 -0.018 0.000 1.457 4 M HN 0.557 nan 8.290 nan 0.000 0.488 5 I N -0.133 120.220 120.570 -0.362 0.000 3.501 5 I HA 0.638 4.811 4.170 0.005 0.000 0.297 5 I C -0.431 175.636 176.117 -0.083 0.000 1.199 5 I CA -1.170 59.976 61.300 -0.257 0.000 0.987 5 I CB 1.262 39.036 38.000 -0.376 0.000 1.365 5 I HN 0.146 nan 8.210 nan 0.000 0.574 6 K N 1.060 121.366 120.400 -0.156 0.000 2.372 6 K HA 0.530 4.854 4.320 0.005 0.000 0.251 6 K C -1.065 175.112 176.600 -0.704 0.000 1.055 6 K CA -1.001 55.010 56.287 -0.461 0.000 0.879 6 K CB 1.399 33.692 32.500 -0.344 0.000 1.384 6 K HN 0.597 nan 8.250 nan 0.000 0.465 7 L N 1.726 122.222 121.223 -1.212 0.000 2.540 7 L HA 0.100 4.444 4.340 0.005 0.000 0.276 7 L C 0.001 176.704 176.870 -0.279 0.000 1.212 7 L CA 0.672 55.075 54.840 -0.728 0.000 0.893 7 L CB 0.184 41.901 42.059 -0.569 0.000 1.138 7 L HN 0.691 nan 8.230 nan 0.000 0.491 8 R N 3.343 123.780 120.500 -0.104 0.000 2.294 8 R HA 0.231 4.574 4.340 0.005 0.000 0.319 8 R C -0.244 176.041 176.300 -0.026 0.000 0.984 8 R CA -0.407 55.663 56.100 -0.051 0.000 0.861 8 R CB 0.972 31.271 30.300 -0.003 0.000 1.104 8 R HN 0.842 nan 8.270 nan 0.000 0.451 9 D N 1.510 121.891 120.400 -0.032 0.000 2.433 9 D HA 0.066 4.709 4.640 0.005 0.000 0.211 9 D C -0.678 175.615 176.300 -0.012 0.000 1.114 9 D CA 0.171 54.161 54.000 -0.018 0.000 0.837 9 D CB 0.655 41.440 40.800 -0.026 0.000 0.984 9 D HN 0.449 nan 8.370 nan 0.000 0.505 10 E N 0.375 120.567 120.200 -0.014 0.000 2.383 10 E HA 0.416 4.769 4.350 0.005 0.000 0.275 10 E C -1.637 174.958 176.600 -0.009 0.000 0.918 10 E CA -0.686 55.707 56.400 -0.012 0.000 0.764 10 E CB 1.514 31.204 29.700 -0.017 0.000 1.252 10 E HN 0.074 nan 8.360 nan 0.000 0.449 11 L N 1.916 123.134 121.223 -0.008 0.000 2.455 11 L HA 0.589 4.932 4.340 0.005 0.000 0.264 11 L C 0.559 177.423 176.870 -0.010 0.000 0.968 11 L CA -0.804 54.031 54.840 -0.008 0.000 0.827 11 L CB 2.216 44.272 42.059 -0.006 0.000 1.317 11 L HN 0.730 nan 8.230 nan 0.000 0.407 12 G N 0.706 109.498 108.800 -0.013 0.000 2.574 12 G HA2 0.581 4.544 3.960 0.005 0.000 0.248 12 G HA3 0.581 4.544 3.960 0.005 0.000 0.248 12 G C -0.783 174.106 174.900 -0.018 0.000 1.422 12 G CA -0.221 44.870 45.100 -0.016 0.000 1.051 12 G HN 0.418 nan 8.290 nan 0.000 0.560 13 T N 0.457 114.997 114.554 -0.024 0.000 2.812 13 T HA 0.601 4.954 4.350 0.005 0.000 0.282 13 T C 0.404 175.072 174.700 -0.053 0.000 0.990 13 T CA 0.068 62.152 62.100 -0.027 0.000 0.960 13 T CB 1.304 70.161 68.868 -0.018 0.000 0.948 13 T HN 0.856 nan 8.240 nan 0.000 0.438 14 A N 2.719 125.496 122.820 -0.072 0.000 2.555 14 A HA 0.456 4.779 4.320 0.005 0.000 0.233 14 A C 1.494 178.979 177.584 -0.165 0.000 1.060 14 A CA 0.907 52.835 52.037 -0.182 0.000 0.759 14 A CB -0.630 18.220 19.000 -0.251 0.000 0.995 14 A HN 2.014 nan 8.150 nan 0.000 0.506 15 T N -1.976 112.445 114.554 -0.222 0.000 6.412 15 T HA -0.247 4.107 4.350 0.005 0.000 0.279 15 T C 0.463 175.121 174.700 -0.070 0.000 2.177 15 T CA 2.522 64.543 62.100 -0.132 0.000 3.599 15 T CB -2.808 66.020 68.868 -0.067 0.000 1.259 15 T HN 2.691 nan 8.240 nan 0.000 1.146 16 T N -1.090 113.425 114.554 -0.064 0.000 2.927 16 T HA 0.611 4.965 4.350 0.005 0.000 0.286 16 T C 0.846 175.523 174.700 -0.038 0.000 1.040 16 T CA -0.021 62.055 62.100 -0.039 0.000 1.010 16 T CB 1.934 70.785 68.868 -0.029 0.000 1.177 16 T HN 0.309 nan 8.240 nan 0.000 0.546 17 D N 0.000 120.385 120.400 -0.026 0.000 2.378 17 D HA -0.091 4.553 4.640 0.005 0.000 0.227 17 D C 1.509 177.796 176.300 -0.021 0.000 1.012 17 D CA 0.840 54.827 54.000 -0.022 0.000 0.905 17 D CB -0.224 40.567 40.800 -0.014 0.000 0.895 17 D HN 0.540 nan 8.370 nan 0.000 0.532 18 S N -0.620 115.066 115.700 -0.024 0.000 2.575 18 S HA 0.402 4.875 4.470 0.005 0.000 0.215 18 S C 1.087 175.671 174.600 -0.026 0.000 0.966 18 S CA -0.285 57.903 58.200 -0.021 0.000 0.911 18 S CB -0.024 63.165 63.200 -0.018 0.000 0.780 18 S HN 0.426 nan 8.310 nan 0.000 0.514 19 A N 1.329 124.127 122.820 -0.037 0.000 2.498 19 A HA 0.459 4.782 4.320 0.005 0.000 0.239 19 A C 0.255 177.819 177.584 -0.034 0.000 1.068 19 A CA -0.072 51.937 52.037 -0.047 0.000 0.766 19 A CB 0.069 19.019 19.000 -0.082 0.000 1.003 19 A HN 0.472 nan 8.150 nan 0.000 0.497 20 Q N 0.306 120.089 119.800 -0.028 0.000 2.221 20 Q HA 0.610 4.953 4.340 0.005 0.000 0.242 20 Q C -0.209 175.778 176.000 -0.022 0.000 0.940 20 Q CA 0.075 55.869 55.803 -0.014 0.000 0.896 20 Q CB 1.247 29.983 28.738 -0.004 0.000 1.226 20 Q HN 0.671 nan 8.270 nan 0.000 0.463 21 K N 1.673 122.068 120.400 -0.010 0.000 2.535 21 K HA 0.479 4.803 4.320 0.005 0.000 0.251 21 K C -1.396 175.199 176.600 -0.009 0.000 0.942 21 K CA -0.540 55.737 56.287 -0.016 0.000 0.798 21 K CB 1.010 33.495 32.500 -0.025 0.000 1.267 21 K HN 0.765 nan 8.250 nan 0.000 0.434 22 I N 1.076 121.640 120.570 -0.010 0.000 2.648 22 I HA 0.565 4.738 4.170 0.005 0.000 0.304 22 I C -1.307 174.783 176.117 -0.046 0.000 1.009 22 I CA -1.256 60.028 61.300 -0.028 0.000 1.114 22 I CB 1.653 39.639 38.000 -0.024 0.000 1.293 22 I HN 0.463 nan 8.210 nan 0.000 0.449 23 L N 6.139 127.310 121.223 -0.087 0.000 2.342 23 L HA 0.514 4.857 4.340 0.005 0.000 0.276 23 L C -1.053 175.751 176.870 -0.110 0.000 0.997 23 L CA -0.323 54.447 54.840 -0.117 0.000 0.838 23 L CB 1.266 43.196 42.059 -0.214 0.000 1.224 23 L HN 0.603 nan 8.230 nan 0.000 0.416 24 L N 6.292 127.470 121.223 -0.074 0.000 2.278 24 L HA 0.339 4.682 4.340 0.005 0.000 0.287 24 L C -0.414 176.416 176.870 -0.067 0.000 1.072 24 L CA -0.254 54.547 54.840 -0.065 0.000 0.819 24 L CB 0.684 42.712 42.059 -0.051 0.000 1.176 24 L HN 0.512 nan 8.230 nan 0.000 0.435 25 L N 4.733 125.915 121.223 -0.069 0.000 2.288 25 L HA 0.574 4.918 4.340 0.005 0.000 0.283 25 L C 0.474 177.330 176.870 -0.024 0.000 1.072 25 L CA -0.385 54.426 54.840 -0.049 0.000 0.862 25 L CB 0.573 42.599 42.059 -0.055 0.000 1.245 25 L HN 0.872 nan 8.230 nan 0.000 0.432 26 G N 1.470 110.261 108.800 -0.014 0.000 3.438 26 G HA2 -0.115 3.848 3.960 0.005 0.000 0.684 26 G HA3 -0.115 3.848 3.960 0.005 0.000 0.684 26 G C -0.247 174.624 174.900 -0.047 0.000 1.192 26 G CA -0.805 44.287 45.100 -0.013 0.000 1.013 26 G HN 0.408 nan 8.290 nan 0.000 0.530 27 S N 1.245 116.904 115.700 -0.067 0.000 2.661 27 S HA 0.547 5.020 4.470 0.005 0.000 0.245 27 S C 1.328 175.862 174.600 -0.110 0.000 1.117 27 S CA 0.235 58.370 58.200 -0.108 0.000 1.091 27 S CB 0.629 63.740 63.200 -0.148 0.000 0.887 27 S HN 1.367 nan 8.310 nan 0.000 0.491 28 G N 2.155 110.904 108.800 -0.086 0.000 2.489 28 G HA2 0.170 4.133 3.960 0.005 0.000 0.271 28 G HA3 0.170 4.133 3.960 0.005 0.000 0.271 28 G C 1.019 175.763 174.900 -0.261 0.000 1.427 28 G CA -0.280 44.755 45.100 -0.109 0.000 1.057 28 G HN 0.395 nan 8.290 nan 0.000 0.532 29 E N -0.465 119.464 120.200 -0.452 0.000 2.153 29 E HA -0.143 4.210 4.350 0.005 0.000 0.194 29 E C 2.376 178.591 176.600 -0.641 0.000 0.988 29 E CA 0.895 56.834 56.400 -0.767 0.000 0.811 29 E CB -0.354 28.316 29.700 -1.716 0.000 0.746 29 E HN 0.477 nan 8.360 nan 0.000 0.466 30 L N 0.720 121.661 121.223 -0.469 0.000 2.072 30 L HA -0.000 4.343 4.340 0.005 0.000 0.205 30 L C 2.777 179.395 176.870 -0.419 0.000 1.079 30 L CA 1.297 55.868 54.840 -0.448 0.000 0.752 30 L CB -0.922 41.087 42.059 -0.083 0.000 0.906 30 L HN 0.254 nan 8.230 nan 0.000 0.436 31 G N 0.099 108.745 108.800 -0.255 0.000 2.432 31 G HA2 -0.274 3.689 3.960 0.005 0.000 0.219 31 G HA3 -0.274 3.689 3.960 0.005 0.000 0.219 31 G C 1.705 176.470 174.900 -0.224 0.000 1.135 31 G CA 0.660 45.652 45.100 -0.180 0.000 0.767 31 G HN 0.280 nan 8.290 nan 0.000 0.550 32 K N 0.240 120.468 120.400 -0.288 0.000 2.057 32 K HA -0.103 4.221 4.320 0.005 0.000 0.207 32 K C 2.292 178.719 176.600 -0.289 0.000 1.049 32 K CA 1.317 57.452 56.287 -0.253 0.000 0.931 32 K CB -0.070 32.281 32.500 -0.249 0.000 0.714 32 K HN 0.146 nan 8.250 nan 0.000 0.440 33 E N 0.613 120.517 120.200 -0.494 0.000 2.150 33 E HA -0.134 4.219 4.350 0.005 0.000 0.193 33 E C 2.036 178.484 176.600 -0.253 0.000 0.985 33 E CA 0.861 56.961 56.400 -0.501 0.000 0.814 33 E CB -0.043 29.020 29.700 -1.062 0.000 0.752 33 E HN 0.448 nan 8.360 nan 0.000 0.466 34 I N 0.952 121.404 120.570 -0.196 0.000 2.315 34 I HA -0.226 3.948 4.170 0.005 0.000 0.248 34 I C 2.477 178.570 176.117 -0.040 0.000 1.117 34 I CA 0.940 62.239 61.300 -0.001 0.000 1.404 34 I CB -0.292 37.738 38.000 0.050 0.000 1.071 34 I HN -0.016 nan 8.210 nan 0.000 0.419 35 A N 0.980 123.750 122.820 -0.084 0.000 1.933 35 A HA -0.161 4.163 4.320 0.005 0.000 0.218 35 A C 2.302 179.844 177.584 -0.071 0.000 1.175 35 A CA 1.415 53.410 52.037 -0.070 0.000 0.628 35 A CB -0.746 18.199 19.000 -0.092 0.000 0.814 35 A HN 0.369 nan 8.150 nan 0.000 0.444 36 I N -0.788 119.729 120.570 -0.089 0.000 2.226 36 I HA -0.226 3.947 4.170 0.005 0.000 0.245 36 I C 2.556 178.644 176.117 -0.049 0.000 1.100 36 I CA 1.777 63.032 61.300 -0.074 0.000 1.374 36 I CB -0.184 37.767 38.000 -0.082 0.000 1.057 36 I HN 0.394 nan 8.210 nan 0.000 0.413 37 E N 1.327 121.505 120.200 -0.037 0.000 2.106 37 E HA -0.176 4.177 4.350 0.005 0.000 0.192 37 E C 2.073 178.656 176.600 -0.028 0.000 0.984 37 E CA 1.505 57.886 56.400 -0.032 0.000 0.806 37 E CB -0.125 29.563 29.700 -0.021 0.000 0.750 37 E HN 0.411 nan 8.360 nan 0.000 0.458 38 A N 0.638 123.448 122.820 -0.017 0.000 1.877 38 A HA -0.230 4.093 4.320 0.005 0.000 0.216 38 A C 2.156 179.751 177.584 0.018 0.000 1.186 38 A CA 1.674 53.713 52.037 0.002 0.000 0.620 38 A CB -0.614 18.395 19.000 0.015 0.000 0.822 38 A HN 0.274 nan 8.150 nan 0.000 0.443 39 Q N -0.472 119.331 119.800 0.005 0.000 2.135 39 Q HA -0.170 4.174 4.340 0.005 0.000 0.204 39 Q C 2.122 178.125 176.000 0.004 0.000 0.981 39 Q CA 1.505 57.314 55.803 0.010 0.000 0.856 39 Q CB -0.311 28.394 28.738 -0.055 0.000 0.902 39 Q HN 0.668 nan 8.270 nan 0.000 0.425 40 R N 0.066 120.557 120.500 -0.016 0.000 2.237 40 R HA 0.001 4.344 4.340 0.005 0.000 0.219 40 R C 1.601 177.889 176.300 -0.019 0.000 1.080 40 R CA 0.528 56.615 56.100 -0.021 0.000 0.995 40 R CB 0.062 30.341 30.300 -0.035 0.000 0.875 40 R HN 0.191 nan 8.270 nan 0.000 0.462 41 L N -0.876 120.339 121.223 -0.013 0.000 2.728 41 L HA 0.277 4.620 4.340 0.005 0.000 0.238 41 L C 0.799 177.671 176.870 0.003 0.000 1.143 41 L CA -0.047 54.785 54.840 -0.013 0.000 0.937 41 L CB 0.863 42.908 42.059 -0.023 0.000 1.225 41 L HN 0.308 nan 8.230 nan 0.000 0.507 42 G N 0.962 109.775 108.800 0.021 0.000 2.198 42 G HA2 -0.246 3.717 3.960 0.005 0.000 0.260 42 G HA3 -0.246 3.717 3.960 0.005 0.000 0.260 42 G C 0.093 175.010 174.900 0.028 0.000 1.025 42 G CA 0.189 45.308 45.100 0.033 0.000 0.769 42 G HN 0.146 nan 8.290 nan 0.000 0.507 43 V N 0.178 120.117 119.914 0.042 0.000 2.509 43 V HA 0.432 4.555 4.120 0.005 0.000 0.284 43 V C 0.778 176.911 176.094 0.065 0.000 1.047 43 V CA -0.562 61.754 62.300 0.027 0.000 0.952 43 V CB 1.800 33.635 31.823 0.019 0.000 0.988 43 V HN 0.472 nan 8.190 nan 0.000 0.469 44 E N 3.166 123.342 120.200 -0.039 0.000 2.338 44 E HA 0.417 4.770 4.350 0.005 0.000 0.272 44 E C -1.265 175.380 176.600 0.076 0.000 1.029 44 E CA -0.281 56.032 56.400 -0.143 0.000 0.872 44 E CB 1.256 30.804 29.700 -0.254 0.000 1.015 44 E HN 0.483 nan 8.360 nan 0.000 0.417 45 V N 5.002 125.107 119.914 0.319 0.000 2.487 45 V HA 0.333 4.456 4.120 0.005 0.000 0.298 45 V C -0.597 175.577 176.094 0.133 0.000 1.028 45 V CA -0.846 61.556 62.300 0.170 0.000 0.860 45 V CB 1.806 33.697 31.823 0.114 0.000 0.991 45 V HN 0.473 nan 8.190 nan 0.000 0.427 46 V N 3.759 123.712 119.914 0.065 0.000 2.448 46 V HA 0.831 4.954 4.120 0.005 0.000 0.295 46 V C 0.225 176.345 176.094 0.043 0.000 1.025 46 V CA -0.465 61.883 62.300 0.078 0.000 0.859 46 V CB 1.787 33.669 31.823 0.099 0.000 0.988 46 V HN 1.002 nan 8.190 nan 0.000 0.431 47 A N 4.933 127.781 122.820 0.047 0.000 2.318 47 A HA 0.899 5.222 4.320 0.005 0.000 0.324 47 A C -0.848 176.764 177.584 0.048 0.000 1.170 47 A CA -0.519 51.523 52.037 0.009 0.000 0.810 47 A CB 1.507 20.487 19.000 -0.033 0.000 1.198 47 A HN 0.665 nan 8.150 nan 0.000 0.484 48 V N 2.504 122.434 119.914 0.028 0.000 2.680 48 V HA 0.693 4.816 4.120 0.005 0.000 0.309 48 V C -0.477 175.644 176.094 0.045 0.000 1.052 48 V CA -0.479 61.872 62.300 0.085 0.000 0.908 48 V CB 1.845 33.694 31.823 0.043 0.000 1.001 48 V HN 1.041 nan 8.190 nan 0.000 0.431 49 D N 1.218 121.658 120.400 0.067 0.000 2.779 49 D HA 0.267 4.910 4.640 0.005 0.000 0.331 49 D C 0.371 176.705 176.300 0.056 0.000 1.331 49 D CA -0.565 53.445 54.000 0.017 0.000 0.866 49 D CB 1.806 42.507 40.800 -0.165 0.000 1.409 49 D HN 0.525 nan 8.370 nan 0.000 0.486 50 R N -0.029 120.533 120.500 0.103 0.000 2.310 50 R HA 0.121 4.464 4.340 0.005 0.000 0.202 50 R C 0.074 176.490 176.300 0.192 0.000 0.933 50 R CA 0.297 56.472 56.100 0.126 0.000 1.054 50 R CB -0.269 30.118 30.300 0.146 0.000 0.985 50 R HN 0.365 nan 8.270 nan 0.000 0.489 51 Y N -2.613 117.707 120.300 0.034 0.000 2.609 51 Y HA 0.812 5.365 4.550 0.005 0.000 0.342 51 Y C -0.758 175.167 175.900 0.042 0.000 1.058 51 Y CA -1.711 56.411 58.100 0.037 0.000 1.055 51 Y CB 1.036 39.524 38.460 0.048 0.000 1.292 51 Y HN -0.046 nan 8.280 nan 0.000 0.476 52 A N 1.660 124.542 122.820 0.104 0.000 2.286 52 A HA 0.461 4.784 4.320 0.005 0.000 0.286 52 A C 0.191 177.776 177.584 0.001 0.000 1.097 52 A CA -0.421 51.616 52.037 -0.000 0.000 0.821 52 A CB -0.262 18.771 19.000 0.056 0.000 1.076 52 A HN 1.005 nan 8.150 nan 0.000 0.490 53 N N -1.592 117.079 118.700 -0.048 0.000 2.725 53 N HA -0.173 4.570 4.740 0.005 0.000 0.249 53 N C 0.241 175.725 175.510 -0.044 0.000 1.103 53 N CA 1.029 54.069 53.050 -0.018 0.000 0.707 53 N CB -1.733 36.790 38.487 0.060 0.000 1.043 53 N HN 1.171 nan 8.380 nan 0.000 0.553 54 A N 0.261 122.914 122.820 -0.278 0.000 2.448 54 A HA 0.340 4.663 4.320 0.005 0.000 0.239 54 A C -0.608 176.912 177.584 -0.107 0.000 1.080 54 A CA -0.577 51.256 52.037 -0.340 0.000 0.779 54 A CB 0.138 18.692 19.000 -0.744 0.000 1.026 54 A HN -0.001 nan 8.150 nan 0.000 0.499 55 P HA -0.265 nan 4.420 nan 0.000 0.217 55 P C 1.584 178.834 177.300 -0.085 0.000 1.162 55 P CA 2.871 65.950 63.100 -0.035 0.000 0.901 55 P CB 0.078 31.750 31.700 -0.047 0.000 0.793 56 A N -1.681 121.068 122.820 -0.118 0.000 2.015 56 A HA -0.135 4.188 4.320 0.005 0.000 0.219 56 A C 2.145 179.669 177.584 -0.100 0.000 1.163 56 A CA 1.483 53.449 52.037 -0.119 0.000 0.646 56 A CB -1.345 17.582 19.000 -0.123 0.000 0.806 56 A HN 0.127 nan 8.150 nan 0.000 0.448 57 M N -0.892 118.645 119.600 -0.104 0.000 2.213 57 M HA -0.205 4.279 4.480 0.005 0.000 0.263 57 M C 2.264 178.519 176.300 -0.075 0.000 1.062 57 M CA 1.370 56.617 55.300 -0.088 0.000 1.105 57 M CB -0.327 32.209 32.600 -0.107 0.000 1.385 57 M HN 0.491 nan 8.290 nan 0.000 0.417 58 Q N -0.701 119.058 119.800 -0.068 0.000 2.167 58 Q HA -0.105 4.239 4.340 0.005 0.000 0.202 58 Q C 1.959 177.916 176.000 -0.072 0.000 0.970 58 Q CA 1.090 56.861 55.803 -0.053 0.000 0.855 58 Q CB 0.091 28.811 28.738 -0.031 0.000 0.911 58 Q HN 0.369 nan 8.270 nan 0.000 0.438 59 V N 0.273 120.133 119.914 -0.089 0.000 3.174 59 V HA 0.103 4.226 4.120 0.005 0.000 0.254 59 V C 0.850 176.843 176.094 -0.168 0.000 1.120 59 V CA 0.389 62.619 62.300 -0.117 0.000 1.114 59 V CB 0.010 31.767 31.823 -0.109 0.000 0.756 59 V HN 0.224 nan 8.190 nan 0.000 0.467 60 A N -0.746 121.993 122.820 -0.137 0.000 2.346 60 A HA 0.208 4.531 4.320 0.005 0.000 0.252 60 A C 1.000 178.482 177.584 -0.170 0.000 1.089 60 A CA 0.171 52.127 52.037 -0.134 0.000 0.797 60 A CB -0.088 18.882 19.000 -0.051 0.000 1.047 60 A HN 0.556 nan 8.150 nan 0.000 0.494 61 H N -0.147 118.905 119.070 -0.030 0.000 2.395 61 H HA 0.091 4.650 4.556 0.005 0.000 0.299 61 H C 0.895 176.200 175.328 -0.038 0.000 1.070 61 H CA 1.694 57.724 56.048 -0.029 0.000 1.356 61 H CB 0.133 29.882 29.762 -0.021 0.000 1.401 61 H HN 0.549 nan 8.280 nan 0.000 0.524 62 R N -0.585 119.962 120.500 0.079 0.000 2.764 62 R HA 0.433 4.776 4.340 0.005 0.000 0.270 62 R C -1.133 175.150 176.300 -0.029 0.000 1.014 62 R CA -0.497 55.597 56.100 -0.010 0.000 0.904 62 R CB 2.446 32.731 30.300 -0.024 0.000 1.236 62 R HN 0.229 nan 8.270 nan 0.000 0.466 63 S N 0.118 115.749 115.700 -0.115 0.000 2.618 63 S HA 0.671 5.144 4.470 0.005 0.000 0.277 63 S C -1.567 172.937 174.600 -0.161 0.000 1.138 63 S CA -0.775 57.394 58.200 -0.052 0.000 0.844 63 S CB 1.553 64.725 63.200 -0.047 0.000 1.127 63 S HN 0.470 nan 8.310 nan 0.000 0.474 64 Y N -0.347 119.979 120.300 0.043 0.000 2.477 64 Y HA 0.666 5.219 4.550 0.006 0.000 0.347 64 Y C -0.639 175.373 175.900 0.187 0.000 0.981 64 Y CA -0.928 57.254 58.100 0.137 0.000 1.033 64 Y CB 2.385 40.947 38.460 0.170 0.000 1.245 64 Y HN 0.648 nan 8.280 nan 0.000 0.455 65 V N 2.463 122.556 119.914 0.299 0.000 2.487 65 V HA 0.970 5.094 4.120 0.005 0.000 0.298 65 V C -0.003 176.001 176.094 -0.150 0.000 1.028 65 V CA -0.323 62.041 62.300 0.108 0.000 0.860 65 V CB 1.266 33.102 31.823 0.021 0.000 0.991 65 V HN 0.971 nan 8.190 nan 0.000 0.427 66 G N 3.025 111.606 108.800 -0.366 0.000 2.441 66 G HA2 0.284 4.247 3.960 0.005 0.000 0.294 66 G HA3 0.284 4.247 3.960 0.005 0.000 0.294 66 G C -1.535 173.055 174.900 -0.518 0.000 1.393 66 G CA -0.869 43.604 45.100 -1.046 0.000 0.796 66 G HN 0.576 nan 8.290 nan 0.000 0.494 67 N N 0.464 118.903 118.700 -0.436 0.000 2.399 67 N HA 0.204 4.947 4.740 0.005 0.000 0.259 67 N C 1.349 176.962 175.510 0.172 0.000 1.160 67 N CA -0.217 52.794 53.050 -0.065 0.000 0.946 67 N CB 0.555 39.013 38.487 -0.049 0.000 1.156 67 N HN 0.430 nan 8.380 nan 0.000 0.489 68 M N 2.508 122.233 119.600 0.208 0.000 2.659 68 M HA 0.021 4.504 4.480 0.005 0.000 0.243 68 M C 0.746 177.145 176.300 0.166 0.000 1.111 68 M CA 0.510 55.967 55.300 0.261 0.000 1.070 68 M CB 0.096 32.813 32.600 0.196 0.000 1.525 68 M HN 0.500 nan 8.290 nan 0.000 0.517 69 M N -0.551 119.128 119.600 0.131 0.000 2.495 69 M HA 0.103 4.587 4.480 0.005 0.000 0.237 69 M C 0.079 176.446 176.300 0.112 0.000 1.131 69 M CA 0.489 55.848 55.300 0.098 0.000 1.032 69 M CB -0.708 31.935 32.600 0.071 0.000 1.513 69 M HN -0.016 nan 8.290 nan 0.000 0.488 70 D N 1.489 121.987 120.400 0.163 0.000 2.396 70 D HA 0.097 4.740 4.640 0.005 0.000 0.225 70 D C 0.993 177.418 176.300 0.208 0.000 1.121 70 D CA 0.096 54.202 54.000 0.177 0.000 0.853 70 D CB 1.156 42.070 40.800 0.191 0.000 1.043 70 D HN 0.125 nan 8.370 nan 0.000 0.500 71 K N 3.065 123.558 120.400 0.155 0.000 2.103 71 K HA -0.194 4.130 4.320 0.005 0.000 0.207 71 K C 0.666 177.425 176.600 0.265 0.000 1.048 71 K CA 1.421 57.805 56.287 0.161 0.000 0.930 71 K CB 0.240 32.827 32.500 0.145 0.000 0.716 71 K HN 0.309 nan 8.250 nan 0.000 0.444 72 D N -0.054 120.498 120.400 0.252 0.000 2.144 72 D HA -0.151 4.493 4.640 0.005 0.000 0.200 72 D C 1.539 178.003 176.300 0.274 0.000 0.978 72 D CA 0.808 54.965 54.000 0.262 0.000 0.833 72 D CB -0.249 40.663 40.800 0.187 0.000 0.961 72 D HN 0.236 nan 8.370 nan 0.000 0.470 73 F N 1.468 121.490 119.950 0.121 0.000 2.075 73 F HA -0.124 4.406 4.527 0.005 0.000 0.297 73 F C 1.967 177.801 175.800 0.057 0.000 1.113 73 F CA 1.241 59.289 58.000 0.079 0.000 1.218 73 F CB -0.617 38.419 39.000 0.060 0.000 0.984 73 F HN -0.102 nan 8.300 nan 0.000 0.472 74 L N -1.523 119.557 121.223 -0.238 0.000 2.046 74 L HA -0.240 4.103 4.340 0.005 0.000 0.208 74 L C 2.471 179.216 176.870 -0.207 0.000 1.077 74 L CA 1.708 56.333 54.840 -0.359 0.000 0.747 74 L CB -1.070 40.997 42.059 0.012 0.000 0.896 74 L HN 0.282 nan 8.230 nan 0.000 0.432 75 W N -0.184 121.136 121.300 0.032 0.000 2.363 75 W HA -0.221 4.442 4.660 0.005 0.000 0.296 75 W C 3.099 179.516 176.519 -0.170 0.000 1.212 75 W CA 1.381 58.747 57.345 0.035 0.000 1.260 75 W CB -0.051 29.485 29.460 0.126 0.000 1.131 75 W HN 0.071 nan 8.180 nan 0.000 0.530 76 S N -0.278 115.478 115.700 0.094 0.000 2.368 76 S HA -0.184 4.289 4.470 0.005 0.000 0.225 76 S C 1.728 176.200 174.600 -0.213 0.000 1.030 76 S CA 1.735 59.931 58.200 -0.007 0.000 0.999 76 S CB -0.623 62.603 63.200 0.042 0.000 0.844 76 S HN 0.008 nan 8.310 nan 0.000 0.459 77 V N 1.362 120.984 119.914 -0.487 0.000 2.307 77 V HA -0.101 4.023 4.120 0.005 0.000 0.245 77 V C 2.500 178.226 176.094 -0.615 0.000 1.045 77 V CA 1.741 63.563 62.300 -0.798 0.000 1.024 77 V CB -0.738 30.423 31.823 -1.104 0.000 0.651 77 V HN 0.419 nan 8.190 nan 0.000 0.449 78 V N -0.321 119.201 119.914 -0.653 0.000 2.343 78 V HA -0.204 3.919 4.120 0.005 0.000 0.247 78 V C 2.621 178.416 176.094 -0.499 0.000 1.051 78 V CA 1.796 63.620 62.300 -0.792 0.000 1.036 78 V CB -0.593 30.365 31.823 -1.443 0.000 0.654 78 V HN 0.534 nan 8.190 nan 0.000 0.451 79 E N 0.052 120.140 120.200 -0.186 0.000 2.106 79 E HA -0.165 4.189 4.350 0.005 0.000 0.192 79 E C 2.433 179.004 176.600 -0.048 0.000 0.984 79 E CA 1.001 57.388 56.400 -0.021 0.000 0.806 79 E CB -0.196 29.560 29.700 0.093 0.000 0.750 79 E HN 0.564 nan 8.360 nan 0.000 0.458 80 R N 0.406 120.850 120.500 -0.093 0.000 2.075 80 R HA -0.078 4.265 4.340 0.005 0.000 0.232 80 R C 2.084 178.361 176.300 -0.039 0.000 1.126 80 R CA 0.993 57.070 56.100 -0.039 0.000 0.963 80 R CB 0.058 30.352 30.300 -0.010 0.000 0.858 80 R HN 0.067 nan 8.270 nan 0.000 0.435 81 E N 0.525 120.654 120.200 -0.119 0.000 2.216 81 E HA 0.005 4.359 4.350 0.005 0.000 0.192 81 E C -0.035 176.523 176.600 -0.071 0.000 0.973 81 E CA 0.184 56.531 56.400 -0.088 0.000 0.851 81 E CB 0.241 29.858 29.700 -0.139 0.000 0.804 81 E HN 0.152 nan 8.360 nan 0.000 0.477 82 K N 1.688 122.021 120.400 -0.111 0.000 3.730 82 K HA -0.147 4.177 4.320 0.005 0.000 0.276 82 K C -2.344 174.295 176.600 0.065 0.000 0.904 82 K CA 0.250 56.572 56.287 0.058 0.000 0.741 82 K CB -1.298 31.304 32.500 0.170 0.000 1.542 82 K HN 0.236 nan 8.250 nan 0.000 0.446 83 P HA 0.031 nan 4.420 nan 0.000 0.274 83 P C 0.068 177.418 177.300 0.082 0.000 1.237 83 P CA -0.115 62.978 63.100 -0.012 0.000 0.793 83 P CB 0.670 32.305 31.700 -0.108 0.000 0.977 84 D N -0.047 120.392 120.400 0.065 0.000 2.277 84 D HA 0.107 4.750 4.640 0.005 0.000 0.208 84 D C 0.497 176.904 176.300 0.178 0.000 0.962 84 D CA 1.009 55.074 54.000 0.108 0.000 0.865 84 D CB 0.433 41.276 40.800 0.071 0.000 0.939 84 D HN 0.470 nan 8.370 nan 0.000 0.510 85 A N 0.556 123.431 122.820 0.092 0.000 2.517 85 A HA 0.559 4.883 4.320 0.005 0.000 0.297 85 A C -1.081 176.443 177.584 -0.101 0.000 1.050 85 A CA -0.577 51.479 52.037 0.032 0.000 0.694 85 A CB 1.368 20.381 19.000 0.023 0.000 1.277 85 A HN 0.002 nan 8.150 nan 0.000 0.400 86 I N 2.989 123.446 120.570 -0.189 0.000 2.330 86 I HA 0.346 4.520 4.170 0.005 0.000 0.289 86 I C -0.748 175.239 176.117 -0.217 0.000 1.001 86 I CA -0.204 60.968 61.300 -0.213 0.000 1.193 86 I CB 1.206 39.067 38.000 -0.232 0.000 1.345 86 I HN 0.489 nan 8.210 nan 0.000 0.461 87 I N 8.755 129.230 120.570 -0.159 0.000 2.388 87 I HA 0.292 4.465 4.170 0.005 0.000 0.281 87 I C -2.380 173.692 176.117 -0.075 0.000 1.046 87 I CA -1.942 59.292 61.300 -0.110 0.000 1.187 87 I CB 0.941 38.904 38.000 -0.061 0.000 1.351 87 I HN 0.210 nan 8.210 nan 0.000 0.472 88 P HA 0.122 nan 4.420 nan 0.000 0.276 88 P C 0.097 177.364 177.300 -0.054 0.000 1.243 88 P CA -0.034 63.026 63.100 -0.065 0.000 0.768 88 P CB 0.942 32.596 31.700 -0.077 0.000 0.856 89 E N 2.453 122.626 120.200 -0.044 0.000 2.473 89 E HA 0.149 4.502 4.350 0.005 0.000 0.204 89 E C 0.948 177.526 176.600 -0.038 0.000 0.994 89 E CA 0.275 56.647 56.400 -0.047 0.000 0.945 89 E CB 0.406 30.078 29.700 -0.047 0.000 0.990 89 E HN 0.537 nan 8.360 nan 0.000 0.493 90 I N -3.094 117.463 120.570 -0.023 0.000 3.145 90 I HA 0.330 4.503 4.170 0.005 0.000 0.313 90 I C 1.058 177.172 176.117 -0.006 0.000 1.122 90 I CA -0.853 60.443 61.300 -0.007 0.000 0.987 90 I CB 2.284 40.293 38.000 0.014 0.000 1.236 90 I HN -0.324 nan 8.210 nan 0.000 0.453 91 E N 1.997 122.199 120.200 0.004 0.000 2.230 91 E HA 0.085 4.438 4.350 0.005 0.000 0.192 91 E C 1.097 177.708 176.600 0.018 0.000 0.987 91 E CA 0.585 56.989 56.400 0.007 0.000 0.841 91 E CB 0.283 29.988 29.700 0.008 0.000 0.783 91 E HN 0.803 nan 8.360 nan 0.000 0.481 92 A N 2.015 124.849 122.820 0.025 0.000 3.051 92 A HA 0.281 4.605 4.320 0.005 0.000 0.257 92 A C -0.057 177.552 177.584 0.043 0.000 1.785 92 A CA 0.130 52.188 52.037 0.034 0.000 1.420 92 A CB -0.788 18.234 19.000 0.036 0.000 1.063 92 A HN 0.181 nan 8.150 nan 0.000 0.630 93 I N 0.179 120.771 120.570 0.037 0.000 2.689 93 I HA 0.196 4.369 4.170 0.005 0.000 0.299 93 I C 0.145 176.282 176.117 0.034 0.000 1.059 93 I CA -0.963 60.359 61.300 0.037 0.000 1.055 93 I CB 1.746 39.754 38.000 0.013 0.000 1.243 93 I HN 0.368 nan 8.210 nan 0.000 0.425 94 N N 5.035 123.755 118.700 0.034 0.000 2.434 94 N HA 0.054 4.797 4.740 0.005 0.000 0.268 94 N C 0.659 176.161 175.510 -0.012 0.000 1.256 94 N CA 0.369 53.434 53.050 0.025 0.000 0.914 94 N CB 0.826 39.326 38.487 0.021 0.000 1.088 94 N HN 0.563 nan 8.380 nan 0.000 0.478 95 L N 2.761 124.019 121.223 0.058 0.000 2.109 95 L HA -0.102 4.241 4.340 0.005 0.000 0.207 95 L C 1.556 178.496 176.870 0.117 0.000 1.086 95 L CA 0.686 55.581 54.840 0.092 0.000 0.760 95 L CB -0.251 41.984 42.059 0.292 0.000 0.910 95 L HN 0.424 nan 8.230 nan 0.000 0.437 96 D N 0.659 121.131 120.400 0.119 0.000 2.149 96 D HA -0.170 4.473 4.640 0.005 0.000 0.198 96 D C 2.255 178.505 176.300 -0.082 0.000 0.990 96 D CA 1.502 55.560 54.000 0.097 0.000 0.839 96 D CB -0.019 40.812 40.800 0.051 0.000 0.948 96 D HN 0.307 nan 8.370 nan 0.000 0.460 97 A N 0.693 123.356 122.820 -0.262 0.000 1.877 97 A HA -0.149 4.174 4.320 0.005 0.000 0.216 97 A C 2.394 179.178 177.584 -1.334 0.000 1.186 97 A CA 1.013 52.580 52.037 -0.783 0.000 0.620 97 A CB -0.831 17.746 19.000 -0.705 0.000 0.822 97 A HN 0.230 nan 8.150 nan 0.000 0.443 98 L N -2.070 118.685 121.223 -0.780 0.000 2.042 98 L HA -0.211 4.132 4.340 0.005 0.000 0.210 98 L C 2.544 179.146 176.870 -0.447 0.000 1.076 98 L CA 1.563 56.048 54.840 -0.590 0.000 0.749 98 L CB -0.679 41.146 42.059 -0.391 0.000 0.893 98 L HN 0.408 nan 8.230 nan 0.000 0.432 99 F N 0.196 119.976 119.950 -0.283 0.000 2.186 99 F HA -0.163 4.368 4.527 0.006 0.000 0.299 99 F C 2.559 178.285 175.800 -0.122 0.000 1.090 99 F CA 1.129 59.026 58.000 -0.173 0.000 1.307 99 F CB -0.194 38.699 39.000 -0.180 0.000 1.019 99 F HN 0.072 nan 8.300 nan 0.000 0.489 100 E N -0.312 119.883 120.200 -0.009 0.000 2.106 100 E HA -0.164 4.190 4.350 0.005 0.000 0.192 100 E C 2.059 178.816 176.600 0.263 0.000 0.984 100 E CA 1.026 57.518 56.400 0.154 0.000 0.806 100 E CB -0.247 29.631 29.700 0.297 0.000 0.750 100 E HN 0.286 nan 8.360 nan 0.000 0.458 101 F N 1.470 121.381 119.950 -0.064 0.000 2.095 101 F HA -0.180 4.351 4.527 0.006 0.000 0.298 101 F C 2.375 178.264 175.800 0.149 0.000 1.104 101 F CA 1.240 59.161 58.000 -0.132 0.000 1.232 101 F CB -0.971 37.812 39.000 -0.363 0.000 0.987 101 F HN 0.072 nan 8.300 nan 0.000 0.475 102 E N 0.512 120.864 120.200 0.253 0.000 2.077 102 E HA -0.223 4.130 4.350 0.005 0.000 0.193 102 E C 2.197 178.912 176.600 0.191 0.000 0.989 102 E CA 1.241 57.761 56.400 0.200 0.000 0.800 102 E CB -0.099 29.671 29.700 0.116 0.000 0.746 102 E HN 0.309 nan 8.360 nan 0.000 0.452 103 K N 0.104 120.623 120.400 0.198 0.000 2.211 103 K HA -0.173 4.150 4.320 0.005 0.000 0.204 103 K C 1.263 177.970 176.600 0.179 0.000 1.047 103 K CA 1.444 57.832 56.287 0.168 0.000 0.935 103 K CB 0.003 32.599 32.500 0.161 0.000 0.728 103 K HN 0.058 nan 8.250 nan 0.000 0.452 104 D N -1.237 119.330 120.400 0.279 0.000 2.328 104 D HA 0.052 4.695 4.640 0.005 0.000 0.221 104 D C 0.455 176.793 176.300 0.064 0.000 1.072 104 D CA 0.652 54.815 54.000 0.271 0.000 0.850 104 D CB 0.414 41.578 40.800 0.607 0.000 0.922 104 D HN 0.330 nan 8.370 nan 0.000 0.516 105 G N -0.293 108.526 108.800 0.030 0.000 2.132 105 G HA2 -0.277 3.687 3.960 0.005 0.000 0.234 105 G HA3 -0.277 3.687 3.960 0.005 0.000 0.234 105 G C -0.204 174.546 174.900 -0.249 0.000 0.989 105 G CA -0.085 44.944 45.100 -0.117 0.000 0.676 105 G HN 0.348 nan 8.290 nan 0.000 0.522 106 Y N -0.795 119.582 120.300 0.128 0.000 2.361 106 Y HA 0.608 5.162 4.550 0.005 0.000 0.332 106 Y C 0.336 176.327 175.900 0.151 0.000 1.101 106 Y CA -1.374 56.779 58.100 0.088 0.000 1.137 106 Y CB 1.127 39.570 38.460 -0.028 0.000 1.207 106 Y HN 0.113 nan 8.280 nan 0.000 0.463 107 F N 4.220 124.235 119.950 0.109 0.000 2.434 107 F HA 0.394 4.924 4.527 0.005 0.000 0.358 107 F C -0.619 175.197 175.800 0.027 0.000 1.136 107 F CA -1.118 56.912 58.000 0.050 0.000 1.157 107 F CB -0.239 38.776 39.000 0.025 0.000 1.167 107 F HN 0.121 nan 8.300 nan 0.000 0.539 108 V N 7.230 126.997 119.914 -0.244 0.000 2.465 108 V HA 0.283 4.407 4.120 0.005 0.000 0.279 108 V C -0.097 175.611 176.094 -0.643 0.000 1.045 108 V CA -0.769 61.317 62.300 -0.357 0.000 0.938 108 V CB 1.313 33.046 31.823 -0.150 0.000 0.986 108 V HN 0.451 nan 8.190 nan 0.000 0.467 109 V N 8.297 127.842 119.914 -0.616 0.000 2.439 109 V HA 0.282 4.405 4.120 0.005 0.000 0.282 109 V C -1.009 174.911 176.094 -0.290 0.000 1.039 109 V CA -1.021 60.946 62.300 -0.554 0.000 0.913 109 V CB 1.867 33.398 31.823 -0.486 0.000 0.983 109 V HN 0.797 nan 8.190 nan 0.000 0.460 110 P HA 0.014 nan 4.420 nan 0.000 0.224 110 P C -0.192 177.079 177.300 -0.049 0.000 1.157 110 P CA 0.812 63.831 63.100 -0.134 0.000 0.799 110 P CB 0.408 32.067 31.700 -0.068 0.000 0.809 111 N N -2.882 115.779 118.700 -0.066 0.000 3.127 111 N HA 0.378 5.121 4.740 0.005 0.000 0.239 111 N C 0.343 175.773 175.510 -0.134 0.000 1.407 111 N CA -0.351 52.675 53.050 -0.041 0.000 0.891 111 N CB -0.137 38.389 38.487 0.066 0.000 1.447 111 N HN -0.196 nan 8.380 nan 0.000 0.507 112 A N 0.237 122.919 122.820 -0.231 0.000 1.930 112 A HA -0.110 4.214 4.320 0.005 0.000 0.217 112 A C 2.022 179.284 177.584 -0.537 0.000 1.175 112 A CA 1.755 53.472 52.037 -0.533 0.000 0.627 112 A CB -0.691 17.757 19.000 -0.919 0.000 0.815 112 A HN 0.731 nan 8.150 nan 0.000 0.443 113 R N -0.242 120.120 120.500 -0.230 0.000 2.105 113 R HA -0.113 4.231 4.340 0.005 0.000 0.239 113 R C 2.198 178.646 176.300 0.248 0.000 1.135 113 R CA 1.483 57.673 56.100 0.149 0.000 0.967 113 R CB -0.417 30.034 30.300 0.251 0.000 0.861 113 R HN 0.435 nan 8.270 nan 0.000 0.442 114 A N -0.384 122.514 122.820 0.131 0.000 1.933 114 A HA -0.143 4.180 4.320 0.005 0.000 0.218 114 A C 2.142 179.796 177.584 0.117 0.000 1.175 114 A CA 2.029 54.158 52.037 0.154 0.000 0.628 114 A CB -0.820 18.277 19.000 0.162 0.000 0.814 114 A HN 0.445 nan 8.150 nan 0.000 0.444 115 T N -1.947 112.636 114.554 0.048 0.000 2.857 115 T HA -0.153 4.200 4.350 0.005 0.000 0.266 115 T C 1.456 176.233 174.700 0.128 0.000 1.048 115 T CA 1.357 63.477 62.100 0.034 0.000 1.139 115 T CB -0.290 68.554 68.868 -0.040 0.000 0.874 115 T HN 0.773 nan 8.240 nan 0.000 0.455 116 W N 1.471 122.754 121.300 -0.029 0.000 2.388 116 W HA 0.047 4.709 4.660 0.004 0.000 0.294 116 W C 1.623 178.197 176.519 0.090 0.000 1.212 116 W CA 0.586 57.977 57.345 0.076 0.000 1.271 116 W CB -0.333 29.268 29.460 0.235 0.000 1.126 116 W HN 0.161 nan 8.180 nan 0.000 0.535 117 I N 0.754 121.437 120.570 0.188 0.000 2.193 117 I HA -0.243 3.930 4.170 0.005 0.000 0.240 117 I C 2.600 178.676 176.117 -0.069 0.000 1.084 117 I CA 1.460 62.726 61.300 -0.056 0.000 1.365 117 I CB -1.023 37.048 38.000 0.119 0.000 1.064 117 I HN 0.062 nan 8.210 nan 0.000 0.410 118 A N 1.143 123.969 122.820 0.010 0.000 2.125 118 A HA -0.194 4.129 4.320 0.005 0.000 0.219 118 A C 2.086 179.657 177.584 -0.023 0.000 1.156 118 A CA 1.689 53.724 52.037 -0.003 0.000 0.671 118 A CB -0.605 18.405 19.000 0.016 0.000 0.794 118 A HN 0.592 nan 8.150 nan 0.000 0.459 119 M N -2.229 117.352 119.600 -0.031 0.000 2.561 119 M HA 0.249 4.732 4.480 0.005 0.000 0.238 119 M C 0.438 176.712 176.300 -0.043 0.000 1.131 119 M CA 0.731 56.013 55.300 -0.030 0.000 1.046 119 M CB -0.149 32.444 32.600 -0.010 0.000 1.532 119 M HN 0.250 nan 8.290 nan 0.000 0.497 120 H N 1.369 120.329 119.070 -0.183 0.000 2.708 120 H HA 0.445 5.004 4.556 0.005 0.000 0.320 120 H C 0.108 175.348 175.328 -0.148 0.000 0.991 120 H CA -0.296 55.633 56.048 -0.198 0.000 1.243 120 H CB 0.952 30.509 29.762 -0.341 0.000 1.446 120 H HN 0.309 nan 8.280 nan 0.000 0.502 121 R N 2.104 122.526 120.500 -0.130 0.000 2.127 121 R HA -0.170 4.174 4.340 0.005 0.000 0.238 121 R C 1.728 178.073 176.300 0.076 0.000 1.134 121 R CA 1.603 57.688 56.100 -0.025 0.000 0.975 121 R CB 0.277 30.562 30.300 -0.025 0.000 0.865 121 R HN 0.669 nan 8.270 nan 0.000 0.447 122 E N 0.997 121.291 120.200 0.156 0.000 2.051 122 E HA -0.119 4.234 4.350 0.005 0.000 0.189 122 E C 1.975 178.595 176.600 0.034 0.000 0.979 122 E CA 0.575 57.017 56.400 0.070 0.000 0.803 122 E CB 0.186 29.773 29.700 -0.190 0.000 0.761 122 E HN 0.224 nan 8.360 nan 0.000 0.451 123 R N 0.201 120.704 120.500 0.005 0.000 2.096 123 R HA -0.153 4.190 4.340 0.005 0.000 0.235 123 R C 2.510 178.773 176.300 -0.061 0.000 1.127 123 R CA 1.113 57.114 56.100 -0.166 0.000 0.968 123 R CB -0.388 29.637 30.300 -0.458 0.000 0.861 123 R HN 0.226 nan 8.270 nan 0.000 0.440 124 L N 1.047 122.252 121.223 -0.031 0.000 2.005 124 L HA -0.121 4.223 4.340 0.005 0.000 0.207 124 L C 2.418 179.273 176.870 -0.025 0.000 1.072 124 L CA 1.758 56.584 54.840 -0.023 0.000 0.744 124 L CB -0.497 41.545 42.059 -0.028 0.000 0.895 124 L HN -0.093 nan 8.230 nan 0.000 0.433 125 R N 0.114 120.592 120.500 -0.037 0.000 2.091 125 R HA -0.149 4.195 4.340 0.005 0.000 0.238 125 R C 2.095 178.372 176.300 -0.038 0.000 1.136 125 R CA 1.622 57.654 56.100 -0.113 0.000 0.959 125 R CB -0.624 29.516 30.300 -0.267 0.000 0.856 125 R HN 0.413 nan 8.270 nan 0.000 0.437 126 E N -0.513 119.718 120.200 0.051 0.000 2.153 126 E HA -0.105 4.248 4.350 0.005 0.000 0.194 126 E C 1.876 178.518 176.600 0.069 0.000 0.988 126 E CA 1.677 58.139 56.400 0.104 0.000 0.811 126 E CB -0.387 29.379 29.700 0.111 0.000 0.746 126 E HN 0.390 nan 8.360 nan 0.000 0.466 127 T N 1.527 116.105 114.554 0.039 0.000 2.777 127 T HA -0.108 4.246 4.350 0.005 0.000 0.266 127 T C 1.872 176.591 174.700 0.032 0.000 1.040 127 T CA 0.680 62.804 62.100 0.040 0.000 1.141 127 T CB -0.128 68.762 68.868 0.037 0.000 0.868 127 T HN -0.003 nan 8.240 nan 0.000 0.444 128 L N 0.733 121.965 121.223 0.014 0.000 2.046 128 L HA -0.025 4.318 4.340 0.005 0.000 0.208 128 L C 2.550 179.442 176.870 0.036 0.000 1.077 128 L CA 1.286 56.131 54.840 0.009 0.000 0.747 128 L CB -0.927 41.121 42.059 -0.018 0.000 0.896 128 L HN 0.143 nan 8.230 nan 0.000 0.432 129 V N -0.943 119.008 119.914 0.063 0.000 2.302 129 V HA -0.148 3.976 4.120 0.005 0.000 0.243 129 V C 2.452 178.602 176.094 0.093 0.000 1.036 129 V CA 1.237 63.600 62.300 0.106 0.000 1.020 129 V CB -0.471 31.470 31.823 0.197 0.000 0.657 129 V HN 0.341 nan 8.190 nan 0.000 0.453 130 K N 0.197 120.653 120.400 0.092 0.000 2.137 130 K HA 0.008 4.331 4.320 0.005 0.000 0.202 130 K C 1.922 178.557 176.600 0.059 0.000 1.052 130 K CA 1.075 57.409 56.287 0.078 0.000 0.961 130 K CB -0.076 32.474 32.500 0.084 0.000 0.741 130 K HN 0.580 nan 8.250 nan 0.000 0.452 131 E N 0.419 120.651 120.200 0.053 0.000 2.110 131 E HA 0.111 4.464 4.350 0.005 0.000 0.193 131 E C 1.988 178.607 176.600 0.033 0.000 0.950 131 E CA 0.514 56.940 56.400 0.043 0.000 0.840 131 E CB 0.022 29.749 29.700 0.045 0.000 0.809 131 E HN 0.166 nan 8.360 nan 0.000 0.465 132 A N 1.427 124.263 122.820 0.027 0.000 1.968 132 A HA -0.091 4.232 4.320 0.005 0.000 0.217 132 A C 0.580 178.177 177.584 0.021 0.000 1.169 132 A CA 0.621 52.668 52.037 0.017 0.000 0.638 132 A CB -0.302 18.700 19.000 0.003 0.000 0.812 132 A HN 0.148 nan 8.150 nan 0.000 0.446 133 K N -1.054 119.364 120.400 0.030 0.000 3.393 133 K HA -0.111 4.212 4.320 0.005 0.000 0.272 133 K C -0.420 176.195 176.600 0.024 0.000 1.004 133 K CA 0.481 56.788 56.287 0.033 0.000 0.764 133 K CB -2.354 30.163 32.500 0.030 0.000 1.373 133 K HN 0.804 nan 8.250 nan 0.000 0.458 134 V N -2.511 117.418 119.914 0.024 0.000 2.864 134 V HA 0.759 4.882 4.120 0.005 0.000 0.314 134 V C -2.114 173.996 176.094 0.027 0.000 1.073 134 V CA -2.293 60.013 62.300 0.009 0.000 0.956 134 V CB 1.724 33.544 31.823 -0.006 0.000 1.023 134 V HN 0.072 nan 8.190 nan 0.000 0.435 135 P HA 0.388 nan 4.420 nan 0.000 0.271 135 P C -0.302 177.079 177.300 0.136 0.000 1.216 135 P CA 0.451 63.578 63.100 0.044 0.000 0.776 135 P CB 1.069 32.720 31.700 -0.082 0.000 0.881 136 T N -1.842 112.864 114.554 0.252 0.000 2.787 136 T HA 0.477 4.830 4.350 0.005 0.000 0.297 136 T C -0.068 174.875 174.700 0.406 0.000 1.221 136 T CA -0.754 61.524 62.100 0.295 0.000 1.006 136 T CB 0.611 69.568 68.868 0.149 0.000 1.328 136 T HN 0.411 nan 8.240 nan 0.000 0.509 137 S N 0.575 116.445 115.700 0.283 0.000 2.573 137 S HA 0.321 4.795 4.470 0.005 0.000 0.277 137 S C 0.237 175.003 174.600 0.277 0.000 1.346 137 S CA -0.764 57.556 58.200 0.198 0.000 1.034 137 S CB -0.180 63.098 63.200 0.129 0.000 0.879 137 S HN 0.830 nan 8.310 nan 0.000 0.528 138 R N 1.388 122.009 120.500 0.201 0.000 2.594 138 R HA 0.444 4.788 4.340 0.005 0.000 0.272 138 R C -0.497 175.903 176.300 0.166 0.000 1.074 138 R CA -0.157 56.027 56.100 0.141 0.000 1.105 138 R CB 0.178 30.507 30.300 0.050 0.000 1.008 138 R HN 0.841 nan 8.270 nan 0.000 0.472 139 Y N -1.241 119.031 120.300 -0.047 0.000 2.705 139 Y HA 0.678 5.231 4.550 0.005 0.000 0.332 139 Y C -1.133 174.648 175.900 -0.197 0.000 1.221 139 Y CA -1.493 56.535 58.100 -0.119 0.000 1.059 139 Y CB 1.554 39.916 38.460 -0.163 0.000 1.298 139 Y HN 0.368 nan 8.280 nan 0.000 0.459 140 M N 1.145 120.623 119.600 -0.203 0.000 2.603 140 M HA 0.444 4.927 4.480 0.005 0.000 0.275 140 M C -2.013 174.150 176.300 -0.229 0.000 1.226 140 M CA -0.537 54.603 55.300 -0.267 0.000 0.870 140 M CB 3.185 35.708 32.600 -0.129 0.000 1.716 140 M HN 0.764 nan 8.290 nan 0.000 0.482 141 Y N 0.104 120.497 120.300 0.155 0.000 2.496 141 Y HA 0.857 5.411 4.550 0.006 0.000 0.331 141 Y C 0.047 176.018 175.900 0.119 0.000 1.140 141 Y CA -0.915 57.275 58.100 0.150 0.000 1.166 141 Y CB 1.869 40.420 38.460 0.152 0.000 1.249 141 Y HN 0.692 nan 8.280 nan 0.000 0.479 142 A N 0.416 123.419 122.820 0.305 0.000 2.422 142 A HA 0.616 4.939 4.320 0.005 0.000 0.302 142 A C -0.214 177.537 177.584 0.278 0.000 1.041 142 A CA -0.530 51.650 52.037 0.239 0.000 0.708 142 A CB 1.210 20.337 19.000 0.213 0.000 1.257 142 A HN 0.775 nan 8.150 nan 0.000 0.414 143 T N 0.774 115.473 114.554 0.243 0.000 2.975 143 T HA 0.242 4.595 4.350 0.005 0.000 0.257 143 T C 0.599 175.509 174.700 0.350 0.000 1.003 143 T CA 1.176 63.435 62.100 0.265 0.000 0.932 143 T CB 0.020 68.990 68.868 0.170 0.000 1.087 143 T HN 1.094 nan 8.240 nan 0.000 0.512 144 T N -0.920 113.744 114.554 0.183 0.000 2.883 144 T HA 0.568 4.921 4.350 0.005 0.000 0.296 144 T C 0.720 175.037 174.700 -0.637 0.000 1.117 144 T CA -0.820 61.206 62.100 -0.124 0.000 1.006 144 T CB 1.474 70.293 68.868 -0.082 0.000 1.191 144 T HN -0.163 nan 8.240 nan 0.000 0.508 145 L N 0.863 121.350 121.223 -1.226 0.000 2.083 145 L HA 0.083 4.427 4.340 0.005 0.000 0.209 145 L C 1.752 178.440 176.870 -0.304 0.000 1.083 145 L CA 2.068 56.250 54.840 -1.096 0.000 0.752 145 L CB -1.255 40.158 42.059 -1.077 0.000 0.899 145 L HN 0.800 nan 8.230 nan 0.000 0.433 146 D N -0.350 119.934 120.400 -0.194 0.000 2.123 146 D HA -0.187 4.457 4.640 0.005 0.000 0.196 146 D C 2.120 178.427 176.300 0.012 0.000 0.992 146 D CA 1.523 55.503 54.000 -0.034 0.000 0.833 146 D CB 0.017 40.781 40.800 -0.060 0.000 0.954 146 D HN 0.513 nan 8.370 nan 0.000 0.455 147 E N -0.093 120.093 120.200 -0.024 0.000 2.152 147 E HA -0.070 4.283 4.350 0.005 0.000 0.192 147 E C 2.137 178.761 176.600 0.040 0.000 0.983 147 E CA 0.052 56.468 56.400 0.027 0.000 0.818 147 E CB 0.015 29.747 29.700 0.053 0.000 0.758 147 E HN 0.255 nan 8.360 nan 0.000 0.467 148 L N 0.180 121.405 121.223 0.003 0.000 2.046 148 L HA -0.225 4.118 4.340 0.005 0.000 0.208 148 L C 2.094 178.945 176.870 -0.032 0.000 1.077 148 L CA 1.591 56.433 54.840 0.004 0.000 0.747 148 L CB -0.288 41.764 42.059 -0.013 0.000 0.896 148 L HN 0.229 nan 8.230 nan 0.000 0.432 149 Y N 0.422 120.697 120.300 -0.041 0.000 2.128 149 Y HA -0.333 4.220 4.550 0.005 0.000 0.284 149 Y C 2.758 178.650 175.900 -0.012 0.000 1.154 149 Y CA 2.131 60.221 58.100 -0.016 0.000 1.149 149 Y CB -0.120 38.316 38.460 -0.039 0.000 0.976 149 Y HN 0.301 nan 8.280 nan 0.000 0.505 150 E N -0.096 120.192 120.200 0.148 0.000 2.110 150 E HA -0.218 4.135 4.350 0.005 0.000 0.193 150 E C 2.277 178.889 176.600 0.020 0.000 0.988 150 E CA 0.936 57.378 56.400 0.070 0.000 0.804 150 E CB -0.179 29.547 29.700 0.044 0.000 0.745 150 E HN 0.438 nan 8.360 nan 0.000 0.458 151 A N 0.501 123.329 122.820 0.013 0.000 1.858 151 A HA -0.196 4.127 4.320 0.005 0.000 0.216 151 A C 2.498 180.033 177.584 -0.082 0.000 1.190 151 A CA 1.430 53.454 52.037 -0.022 0.000 0.617 151 A CB -0.989 18.016 19.000 0.008 0.000 0.827 151 A HN 0.529 nan 8.150 nan 0.000 0.443 152 C N -0.518 118.721 119.300 -0.102 0.000 2.413 152 C HA -0.082 4.382 4.460 0.005 0.000 0.276 152 C C 2.720 177.436 174.990 -0.456 0.000 1.248 152 C CA 1.139 59.999 59.018 -0.263 0.000 1.742 152 C CB -1.114 26.517 27.740 -0.183 0.000 2.017 152 C HN 0.582 nan 8.230 nan 0.000 0.481 153 E N 0.786 120.865 120.200 -0.202 0.000 2.072 153 E HA -0.179 4.174 4.350 0.005 0.000 0.191 153 E C 2.111 178.633 176.600 -0.131 0.000 0.985 153 E CA 1.040 57.365 56.400 -0.125 0.000 0.801 153 E CB -0.390 29.340 29.700 0.050 0.000 0.750 153 E HN 0.628 nan 8.360 nan 0.000 0.452 154 K N 0.257 120.598 120.400 -0.098 0.000 2.097 154 K HA -0.059 4.264 4.320 0.005 0.000 0.205 154 K C 2.033 178.573 176.600 -0.101 0.000 1.050 154 K CA 0.538 56.779 56.287 -0.076 0.000 0.938 154 K CB 0.117 32.584 32.500 -0.055 0.000 0.718 154 K HN -0.002 nan 8.250 nan 0.000 0.442 155 I N 0.499 120.984 120.570 -0.142 0.000 2.353 155 I HA -0.008 4.165 4.170 0.005 0.000 0.248 155 I C 1.094 177.123 176.117 -0.147 0.000 1.119 155 I CA 1.305 62.529 61.300 -0.126 0.000 1.417 155 I CB -1.163 36.767 38.000 -0.117 0.000 1.078 155 I HN 0.381 nan 8.210 nan 0.000 0.421 156 G N 0.095 108.729 108.800 -0.276 0.000 2.712 156 G HA2 -0.191 3.773 3.960 0.005 0.000 0.686 156 G HA3 -0.191 3.773 3.960 0.005 0.000 0.686 156 G C -1.008 173.692 174.900 -0.333 0.000 1.181 156 G CA -0.835 44.115 45.100 -0.251 0.000 0.762 156 G HN 0.112 nan 8.290 nan 0.000 0.641 157 Y N 0.596 120.862 120.300 -0.057 0.000 2.376 157 Y HA 0.618 5.171 4.550 0.005 0.000 0.325 157 Y C -1.270 174.558 175.900 -0.120 0.000 1.199 157 Y CA -1.659 56.368 58.100 -0.121 0.000 1.206 157 Y CB 0.897 39.275 38.460 -0.137 0.000 1.229 157 Y HN 0.527 nan 8.280 nan 0.000 0.480 158 P HA 0.370 nan 4.420 nan 0.000 0.278 158 P C -1.194 175.954 177.300 -0.254 0.000 1.238 158 P CA -0.579 62.339 63.100 -0.304 0.000 0.794 158 P CB 0.631 31.885 31.700 -0.742 0.000 0.955 159 C N -0.251 118.862 119.300 -0.312 0.000 2.971 159 C HA 0.601 5.064 4.460 0.005 0.000 0.310 159 C C -0.580 174.320 174.990 -0.150 0.000 1.285 159 C CA -0.871 58.068 59.018 -0.132 0.000 1.593 159 C CB 1.307 28.981 27.740 -0.111 0.000 2.076 159 C HN 0.567 nan 8.230 nan 0.000 0.472 160 H N 1.173 120.351 119.070 0.179 0.000 2.476 160 H HA 0.544 5.103 4.556 0.005 0.000 0.328 160 H C -0.138 175.294 175.328 0.173 0.000 1.073 160 H CA 0.244 56.438 56.048 0.244 0.000 1.229 160 H CB 1.946 31.869 29.762 0.268 0.000 1.432 160 H HN 0.923 nan 8.280 nan 0.000 0.477 161 T N 1.276 115.997 114.554 0.278 0.000 2.797 161 T HA 0.596 4.949 4.350 0.005 0.000 0.279 161 T C -0.211 174.612 174.700 0.204 0.000 0.991 161 T CA -1.099 61.127 62.100 0.210 0.000 0.979 161 T CB 1.715 70.690 68.868 0.179 0.000 0.943 161 T HN 0.491 nan 8.240 nan 0.000 0.444 162 K N 1.591 122.086 120.400 0.157 0.000 2.468 162 K HA 0.688 5.011 4.320 0.005 0.000 0.252 162 K C -0.518 176.124 176.600 0.069 0.000 0.932 162 K CA -1.028 55.329 56.287 0.117 0.000 0.794 162 K CB 2.503 35.069 32.500 0.109 0.000 1.241 162 K HN 0.831 nan 8.250 nan 0.000 0.428 163 A N 2.289 125.125 122.820 0.026 0.000 2.477 163 A HA 0.075 4.398 4.320 0.005 0.000 0.246 163 A C 1.074 178.622 177.584 -0.059 0.000 1.078 163 A CA -0.191 51.829 52.037 -0.029 0.000 0.770 163 A CB -0.097 18.871 19.000 -0.052 0.000 1.011 163 A HN 0.816 nan 8.150 nan 0.000 0.494 164 I N 1.109 121.614 120.570 -0.108 0.000 2.567 164 I HA -0.086 4.087 4.170 0.005 0.000 0.257 164 I C 0.977 176.885 176.117 -0.349 0.000 1.184 164 I CA 1.472 62.626 61.300 -0.243 0.000 1.451 164 I CB -0.246 37.542 38.000 -0.352 0.000 1.089 164 I HN 0.618 nan 8.210 nan 0.000 0.441 165 M N -1.134 118.327 119.600 -0.231 0.000 2.326 165 M HA 0.287 4.770 4.480 0.005 0.000 0.292 165 M C 0.149 176.394 176.300 -0.092 0.000 1.081 165 M CA -0.343 54.852 55.300 -0.175 0.000 0.919 165 M CB 1.892 34.393 32.600 -0.166 0.000 1.634 165 M HN -0.085 nan 8.290 nan 0.000 0.451 172 S N -0.361 115.410 115.700 0.119 0.000 2.745 172 S HA 0.886 5.359 4.470 0.005 0.000 0.292 172 S C -1.174 173.584 174.600 0.263 0.000 1.133 172 S CA -0.542 57.763 58.200 0.175 0.000 0.998 172 S CB 1.883 65.181 63.200 0.164 0.000 1.087 172 S HN 0.448 nan 8.310 nan 0.000 0.551 173 Y N 0.167 120.551 120.300 0.140 0.000 2.552 173 Y HA 0.478 5.032 4.550 0.006 0.000 0.337 173 Y C -1.865 174.157 175.900 0.204 0.000 1.094 173 Y CA -1.023 57.162 58.100 0.142 0.000 1.028 173 Y CB 1.180 39.692 38.460 0.087 0.000 1.321 173 Y HN 0.604 nan 8.280 nan 0.000 0.456 174 F N 5.956 125.729 119.950 -0.294 0.000 2.303 174 F HA 0.531 5.061 4.527 0.005 0.000 0.368 174 F C -1.043 174.732 175.800 -0.041 0.000 1.105 174 F CA -1.143 56.728 58.000 -0.216 0.000 1.153 174 F CB 0.271 39.097 39.000 -0.290 0.000 1.362 174 F HN 0.173 nan 8.300 nan 0.000 0.511 175 V N 8.093 127.932 119.914 -0.126 0.000 2.387 175 V HA 0.094 4.218 4.120 0.005 0.000 0.260 175 V C 1.013 176.945 176.094 -0.270 0.000 1.054 175 V CA 0.033 62.319 62.300 -0.024 0.000 0.967 175 V CB 0.662 32.552 31.823 0.111 0.000 1.036 175 V HN 0.698 nan 8.190 nan 0.000 0.481 176 K N 3.206 123.444 120.400 -0.269 0.000 2.323 176 K HA 0.323 4.646 4.320 0.005 0.000 0.197 176 K C 0.872 177.284 176.600 -0.313 0.000 1.043 176 K CA 0.630 56.727 56.287 -0.317 0.000 0.997 176 K CB 0.652 32.997 32.500 -0.257 0.000 0.807 176 K HN 0.822 nan 8.250 nan 0.000 0.497 177 G N -0.180 108.378 108.800 -0.403 0.000 2.608 177 G HA2 0.176 4.139 3.960 0.005 0.000 0.291 177 G HA3 0.176 4.139 3.960 0.005 0.000 0.291 177 G C -2.746 171.786 174.900 -0.613 0.000 1.425 177 G CA -0.943 43.635 45.100 -0.869 0.000 0.787 177 G HN -0.355 nan 8.290 nan 0.000 0.484 178 P HA -0.118 nan 4.420 nan 0.000 0.218 178 P C 1.714 179.001 177.300 -0.022 0.000 1.146 178 P CA 1.587 64.633 63.100 -0.090 0.000 0.813 178 P CB 0.294 31.996 31.700 0.004 0.000 0.778 179 E N -0.767 119.386 120.200 -0.080 0.000 2.347 179 E HA -0.170 4.183 4.350 0.005 0.000 0.196 179 E C 0.686 177.263 176.600 -0.039 0.000 1.008 179 E CA 1.137 57.517 56.400 -0.032 0.000 0.852 179 E CB -0.772 28.903 29.700 -0.042 0.000 0.783 179 E HN 0.267 nan 8.360 nan 0.000 0.505 180 D N 0.795 121.161 120.400 -0.056 0.000 2.354 180 D HA 0.148 4.791 4.640 0.005 0.000 0.209 180 D C 2.035 178.232 176.300 -0.173 0.000 1.015 180 D CA 0.033 53.998 54.000 -0.058 0.000 0.867 180 D CB 0.061 40.919 40.800 0.095 0.000 0.933 180 D HN 0.252 nan 8.370 nan 0.000 0.520 181 I N 2.274 122.748 120.570 -0.161 0.000 2.163 181 I HA -0.195 3.978 4.170 0.005 0.000 0.243 181 I C -0.466 175.493 176.117 -0.262 0.000 1.085 181 I CA 1.273 62.399 61.300 -0.290 0.000 1.347 181 I CB -1.370 36.248 38.000 -0.638 0.000 1.044 181 I HN 0.036 nan 8.210 nan 0.000 0.408 182 P HA -0.179 nan 4.420 nan 0.000 0.217 182 P C 1.174 178.438 177.300 -0.061 0.000 1.150 182 P CA 1.518 64.588 63.100 -0.049 0.000 0.832 182 P CB -0.187 31.524 31.700 0.019 0.000 0.787 183 K N 0.248 120.527 120.400 -0.202 0.000 2.057 183 K HA -0.047 4.276 4.320 0.005 0.000 0.207 183 K C 2.310 178.610 176.600 -0.501 0.000 1.049 183 K CA 1.520 57.600 56.287 -0.344 0.000 0.931 183 K CB -0.971 31.228 32.500 -0.502 0.000 0.714 183 K HN 0.092 nan 8.250 nan 0.000 0.440 184 A N 1.470 123.944 122.820 -0.577 0.000 1.969 184 A HA -0.154 4.169 4.320 0.005 0.000 0.218 184 A C 1.924 179.468 177.584 -0.066 0.000 1.169 184 A CA 0.792 52.616 52.037 -0.354 0.000 0.635 184 A CB -0.885 18.008 19.000 -0.179 0.000 0.810 184 A HN 0.594 nan 8.150 nan 0.000 0.445 185 W N 0.780 121.971 121.300 -0.182 0.000 2.392 185 W HA -0.106 4.556 4.660 0.004 0.000 0.279 185 W C 1.239 177.718 176.519 -0.068 0.000 1.225 185 W CA 1.592 58.877 57.345 -0.100 0.000 1.233 185 W CB 0.083 29.487 29.460 -0.093 0.000 1.122 185 W HN 0.345 nan 8.180 nan 0.000 0.561 186 E N 0.623 120.771 120.200 -0.087 0.000 2.358 186 E HA -0.047 4.306 4.350 0.005 0.000 0.195 186 E C 0.183 176.696 176.600 -0.145 0.000 1.010 186 E CA 0.974 57.292 56.400 -0.137 0.000 0.856 186 E CB 0.048 29.720 29.700 -0.047 0.000 0.795 186 E HN 0.375 nan 8.360 nan 0.000 0.504 198 K N 4.652 125.043 120.400 -0.016 0.000 2.221 198 K HA 0.667 4.990 4.320 0.005 0.000 0.258 198 K C -1.248 175.382 176.600 0.050 0.000 0.944 198 K CA -0.371 55.946 56.287 0.049 0.000 0.823 198 K CB 1.129 33.636 32.500 0.013 0.000 1.113 198 K HN 0.431 nan 8.250 nan 0.000 0.431 199 I N 4.541 125.204 120.570 0.154 0.000 2.730 199 I HA 0.424 4.598 4.170 0.005 0.000 0.298 199 I C -0.845 175.431 176.117 0.266 0.000 1.089 199 I CA -1.152 60.246 61.300 0.163 0.000 1.041 199 I CB 2.078 40.179 38.000 0.168 0.000 1.235 199 I HN 0.615 nan 8.210 nan 0.000 0.423 200 I N 5.756 126.464 120.570 0.230 0.000 2.404 200 I HA 0.507 4.680 4.170 0.005 0.000 0.293 200 I C -1.227 174.974 176.117 0.140 0.000 0.992 200 I CA -0.616 60.814 61.300 0.216 0.000 1.149 200 I CB 1.526 39.648 38.000 0.202 0.000 1.315 200 I HN 0.207 nan 8.210 nan 0.000 0.446 201 V N 7.344 127.316 119.914 0.097 0.000 2.384 201 V HA 0.446 4.570 4.120 0.005 0.000 0.287 201 V C -0.376 175.783 176.094 0.110 0.000 1.020 201 V CA -0.509 61.849 62.300 0.097 0.000 0.850 201 V CB 1.458 33.309 31.823 0.046 0.000 0.987 201 V HN 0.730 nan 8.190 nan 0.000 0.436 202 E N 2.831 123.130 120.200 0.164 0.000 2.256 202 E HA 0.452 4.805 4.350 0.005 0.000 0.267 202 E C -0.726 175.993 176.600 0.199 0.000 0.892 202 E CA -0.897 55.616 56.400 0.188 0.000 0.775 202 E CB 2.396 32.218 29.700 0.203 0.000 1.207 202 E HN 0.875 nan 8.360 nan 0.000 0.420 203 E N 0.857 121.147 120.200 0.150 0.000 2.404 203 E HA 0.040 4.393 4.350 0.005 0.000 0.261 203 E C -0.526 176.212 176.600 0.229 0.000 1.074 203 E CA -0.401 56.081 56.400 0.135 0.000 0.917 203 E CB 0.541 30.285 29.700 0.073 0.000 0.965 203 E HN 0.433 nan 8.360 nan 0.000 0.433 204 H N 2.460 121.628 119.070 0.163 0.000 2.767 204 H HA 0.158 4.717 4.556 0.005 0.000 0.316 204 H C -0.653 174.671 175.328 -0.006 0.000 1.059 204 H CA -0.540 55.647 56.048 0.232 0.000 1.461 204 H CB 0.342 30.252 29.762 0.247 0.000 1.475 204 H HN 0.374 nan 8.280 nan 0.000 0.531 205 I N 4.816 124.987 120.570 -0.665 0.000 2.315 205 I HA 0.056 4.229 4.170 0.005 0.000 0.291 205 I C 0.182 175.750 176.117 -0.916 0.000 1.006 205 I CA -0.519 60.329 61.300 -0.754 0.000 1.265 205 I CB 0.893 38.413 38.000 -0.800 0.000 1.387 205 I HN 0.717 nan 8.210 nan 0.000 0.475 206 D N 8.085 128.133 120.400 -0.587 0.000 2.441 206 D HA 0.283 4.926 4.640 0.005 0.000 0.221 206 D C -0.535 175.574 176.300 -0.319 0.000 1.156 206 D CA -0.157 53.573 54.000 -0.450 0.000 0.896 206 D CB -0.092 40.612 40.800 -0.160 0.000 1.028 206 D HN 0.258 nan 8.370 nan 0.000 0.509 207 F N 0.372 120.151 119.950 -0.284 0.000 2.541 207 F HA 0.534 5.064 4.527 0.005 0.000 0.331 207 F C 0.931 176.712 175.800 -0.031 0.000 1.057 207 F CA -0.934 56.997 58.000 -0.115 0.000 0.975 207 F CB 0.991 39.907 39.000 -0.140 0.000 1.246 207 F HN -0.111 nan 8.300 nan 0.000 0.484 208 D N 0.221 120.825 120.400 0.340 0.000 2.162 208 D HA 0.065 4.709 4.640 0.005 0.000 0.205 208 D C -0.037 176.479 176.300 0.360 0.000 0.964 208 D CA 1.290 55.436 54.000 0.243 0.000 0.847 208 D CB 0.833 41.751 40.800 0.197 0.000 0.988 208 D HN 0.289 nan 8.370 nan 0.000 0.480 209 V N -0.046 120.144 119.914 0.460 0.000 3.204 209 V HA 0.210 4.333 4.120 0.005 0.000 0.298 209 V C -1.771 174.346 176.094 0.038 0.000 1.328 209 V CA -0.785 61.720 62.300 0.342 0.000 1.035 209 V CB 2.568 34.559 31.823 0.280 0.000 1.095 209 V HN -0.127 nan 8.190 nan 0.000 0.442 210 E N 2.685 122.777 120.200 -0.180 0.000 2.204 210 E HA 0.698 5.052 4.350 0.005 0.000 0.276 210 E C -1.092 175.244 176.600 -0.440 0.000 0.974 210 E CA -0.648 55.500 56.400 -0.420 0.000 0.815 210 E CB 2.341 31.718 29.700 -0.539 0.000 1.119 210 E HN 0.764 nan 8.360 nan 0.000 0.393 211 V N -0.910 118.848 119.914 -0.260 0.000 2.962 211 V HA 0.639 4.762 4.120 0.005 0.000 0.313 211 V C -0.488 175.597 176.094 -0.015 0.000 1.099 211 V CA -0.747 61.468 62.300 -0.141 0.000 0.971 211 V CB 2.056 33.824 31.823 -0.092 0.000 1.028 211 V HN 0.591 nan 8.190 nan 0.000 0.430 212 T N 2.610 117.184 114.554 0.033 0.000 2.770 212 T HA 0.521 4.874 4.350 0.005 0.000 0.283 212 T C -0.661 174.025 174.700 -0.024 0.000 0.988 212 T CA -0.025 62.064 62.100 -0.019 0.000 0.957 212 T CB 1.196 70.020 68.868 -0.073 0.000 0.930 212 T HN 0.988 nan 8.240 nan 0.000 0.443 213 E N 3.231 123.427 120.200 -0.006 0.000 2.115 213 E HA 0.286 4.639 4.350 0.005 0.000 0.282 213 E C -0.529 176.101 176.600 0.050 0.000 0.987 213 E CA -0.557 55.886 56.400 0.071 0.000 0.797 213 E CB 0.380 30.163 29.700 0.139 0.000 1.086 213 E HN 0.519 nan 8.360 nan 0.000 0.397 214 L N 4.020 125.263 121.223 0.033 0.000 2.727 214 L HA 0.372 4.716 4.340 0.005 0.000 0.237 214 L C 0.338 177.185 176.870 -0.037 0.000 1.370 214 L CA -0.623 54.200 54.840 -0.027 0.000 1.248 214 L CB -0.285 41.723 42.059 -0.086 0.000 1.556 214 L HN 0.542 nan 8.230 nan 0.000 0.420 215 A N 0.949 123.753 122.820 -0.027 0.000 2.520 215 A HA 0.315 4.638 4.320 0.005 0.000 0.245 215 A C -0.162 177.355 177.584 -0.112 0.000 1.072 215 A CA 0.094 51.983 52.037 -0.246 0.000 0.761 215 A CB 0.677 19.522 19.000 -0.259 0.000 1.004 215 A HN 0.245 nan 8.150 nan 0.000 0.499 216 V N 4.794 124.590 119.914 -0.198 0.000 2.487 216 V HA 0.521 4.644 4.120 0.005 0.000 0.298 216 V C -0.036 176.083 176.094 0.042 0.000 1.028 216 V CA -0.798 61.500 62.300 -0.003 0.000 0.860 216 V CB 1.386 33.182 31.823 -0.044 0.000 0.991 216 V HN 0.977 nan 8.190 nan 0.000 0.427 217 R N 5.210 125.780 120.500 0.116 0.000 2.254 217 R HA 0.663 5.006 4.340 0.005 0.000 0.318 217 R C -0.754 175.568 176.300 0.036 0.000 1.031 217 R CA -0.274 55.837 56.100 0.019 0.000 0.905 217 R CB 1.011 31.351 30.300 0.067 0.000 1.050 217 R HN 1.035 nan 8.270 nan 0.000 0.456 218 H N -0.163 118.818 119.070 -0.148 0.000 2.967 218 H HA 0.345 4.904 4.556 0.005 0.000 0.318 218 H C -1.343 173.857 175.328 -0.213 0.000 1.375 218 H CA -0.977 54.956 56.048 -0.192 0.000 1.132 218 H CB 0.384 30.107 29.762 -0.065 0.000 1.848 218 H HN 0.195 nan 8.280 nan 0.000 0.524 219 F N 1.838 121.849 119.950 0.102 0.000 2.429 219 F HA 0.231 4.761 4.527 0.005 0.000 0.348 219 F C 0.642 176.508 175.800 0.109 0.000 1.109 219 F CA 0.023 58.047 58.000 0.041 0.000 1.232 219 F CB 0.641 39.673 39.000 0.052 0.000 1.157 219 F HN 0.749 nan 8.300 nan 0.000 0.564 220 D N 0.356 120.908 120.400 0.254 0.000 2.466 220 D HA 0.114 4.757 4.640 0.005 0.000 0.262 220 D C 0.769 177.187 176.300 0.198 0.000 1.177 220 D CA -0.553 53.577 54.000 0.216 0.000 1.035 220 D CB 0.242 41.139 40.800 0.161 0.000 1.105 220 D HN 0.644 nan 8.370 nan 0.000 0.551 221 E N -1.156 119.140 120.200 0.159 0.000 2.267 221 E HA -0.169 4.185 4.350 0.005 0.000 0.197 221 E C 0.728 177.370 176.600 0.070 0.000 0.998 221 E CA 0.709 57.174 56.400 0.108 0.000 0.830 221 E CB 0.027 29.784 29.700 0.097 0.000 0.751 221 E HN 0.315 nan 8.360 nan 0.000 0.491 222 N N -0.735 118.011 118.700 0.077 0.000 2.398 222 N HA -0.002 4.741 4.740 0.005 0.000 0.188 222 N C 0.996 176.522 175.510 0.028 0.000 1.122 222 N CA 0.955 54.032 53.050 0.045 0.000 0.866 222 N CB 1.116 39.631 38.487 0.048 0.000 0.970 222 N HN 0.296 nan 8.380 nan 0.000 0.462 223 G N 0.730 109.556 108.800 0.043 0.000 2.175 223 G HA2 -0.237 3.726 3.960 0.005 0.000 0.244 223 G HA3 -0.237 3.726 3.960 0.005 0.000 0.244 223 G C -0.133 174.850 174.900 0.139 0.000 0.982 223 G CA -0.153 44.929 45.100 -0.030 0.000 0.641 223 G HN 0.401 nan 8.290 nan 0.000 0.527 224 E N -0.441 119.881 120.200 0.203 0.000 2.232 224 E HA 0.643 4.996 4.350 0.005 0.000 0.265 224 E C 0.262 177.000 176.600 0.231 0.000 1.001 224 E CA -0.965 55.565 56.400 0.217 0.000 0.870 224 E CB 1.517 31.285 29.700 0.112 0.000 1.175 224 E HN 0.302 nan 8.360 nan 0.000 0.407 225 I N 2.263 122.893 120.570 0.099 0.000 2.395 225 I HA 0.144 4.318 4.170 0.005 0.000 0.289 225 I C 0.090 176.140 176.117 -0.112 0.000 1.023 225 I CA -0.460 60.776 61.300 -0.107 0.000 1.350 225 I CB 0.596 38.486 38.000 -0.183 0.000 1.409 225 I HN 0.235 nan 8.210 nan 0.000 0.507 226 V N 1.955 121.714 119.914 -0.258 0.000 3.126 226 V HA 0.714 4.838 4.120 0.005 0.000 0.314 226 V C -0.307 175.586 176.094 -0.336 0.000 1.138 226 V CA -0.499 61.668 62.300 -0.222 0.000 1.034 226 V CB 1.991 33.714 31.823 -0.167 0.000 1.075 226 V HN 0.665 nan 8.190 nan 0.000 0.442 227 T N 1.140 115.573 114.554 -0.202 0.000 2.824 227 T HA 0.661 5.014 4.350 0.005 0.000 0.282 227 T C -0.372 174.120 174.700 -0.347 0.000 0.993 227 T CA -0.286 61.652 62.100 -0.270 0.000 0.967 227 T CB 1.527 70.267 68.868 -0.213 0.000 0.960 227 T HN 0.959 nan 8.240 nan 0.000 0.441 228 T N 2.878 117.190 114.554 -0.404 0.000 2.856 228 T HA 0.635 4.989 4.350 0.005 0.000 0.283 228 T C -1.020 173.316 174.700 -0.607 0.000 1.008 228 T CA -0.497 61.413 62.100 -0.317 0.000 0.997 228 T CB 0.556 69.437 68.868 0.022 0.000 0.992 228 T HN 0.375 nan 8.240 nan 0.000 0.454 229 F N 3.376 123.223 119.950 -0.172 0.000 2.403 229 F HA 0.423 4.954 4.527 0.005 0.000 0.355 229 F C -2.266 173.437 175.800 -0.161 0.000 1.119 229 F CA -2.382 55.474 58.000 -0.240 0.000 1.007 229 F CB 1.390 40.006 39.000 -0.639 0.000 1.194 229 F HN 0.290 nan 8.300 nan 0.000 0.443 230 P HA 0.094 nan 4.420 nan 0.000 0.274 230 P C -0.415 177.044 177.300 0.264 0.000 1.256 230 P CA -0.629 62.611 63.100 0.234 0.000 0.795 230 P CB 0.663 32.542 31.700 0.298 0.000 1.038 231 K N 1.544 122.111 120.400 0.278 0.000 2.355 231 K HA 0.180 4.503 4.320 0.005 0.000 0.270 231 K C -2.203 174.531 176.600 0.225 0.000 1.003 231 K CA -1.308 55.144 56.287 0.275 0.000 0.957 231 K CB -0.754 31.875 32.500 0.216 0.000 0.939 231 K HN 0.310 nan 8.250 nan 0.000 0.482 232 P HA -0.022 nan 4.420 nan 0.000 0.267 232 P C -0.590 176.727 177.300 0.029 0.000 1.200 232 P CA -0.064 63.085 63.100 0.083 0.000 0.772 232 P CB 0.489 32.193 31.700 0.007 0.000 0.855 233 V N 3.534 123.427 119.914 -0.036 0.000 2.347 233 V HA 0.491 4.615 4.120 0.005 0.000 0.280 233 V C 0.913 176.843 176.094 -0.273 0.000 1.021 233 V CA -0.225 61.993 62.300 -0.137 0.000 0.847 233 V CB 1.107 32.849 31.823 -0.136 0.000 0.990 233 V HN 0.706 nan 8.190 nan 0.000 0.444 234 G N 3.599 112.015 108.800 -0.640 0.000 2.507 234 G HA2 0.628 4.591 3.960 0.005 0.000 0.271 234 G HA3 0.628 4.591 3.960 0.005 0.000 0.271 234 G C -0.687 173.351 174.900 -1.437 0.000 1.189 234 G CA -0.075 44.446 45.100 -0.966 0.000 0.859 234 G HN 1.103 nan 8.290 nan 0.000 0.542 235 H N -2.154 116.343 119.070 -0.955 0.000 2.967 235 H HA 0.574 5.133 4.556 0.005 0.000 0.318 235 H C -1.720 173.652 175.328 0.072 0.000 1.375 235 H CA -1.387 54.309 56.048 -0.586 0.000 1.132 235 H CB 1.191 30.775 29.762 -0.296 0.000 1.848 235 H HN 0.807 nan 8.280 nan 0.000 0.524 236 Y N -0.253 120.259 120.300 0.352 0.000 2.346 236 Y HA 0.469 5.022 4.550 0.005 0.000 0.332 236 Y C -1.224 174.885 175.900 0.347 0.000 0.985 236 Y CA -1.226 57.074 58.100 0.333 0.000 1.112 236 Y CB 1.838 40.516 38.460 0.364 0.000 1.170 236 Y HN 0.641 nan 8.280 nan 0.000 0.447 237 Q N 4.929 124.978 119.800 0.415 0.000 2.337 237 Q HA 0.278 4.621 4.340 0.005 0.000 0.255 237 Q C -1.110 175.040 176.000 0.249 0.000 0.997 237 Q CA -0.420 55.562 55.803 0.299 0.000 0.925 237 Q CB 2.046 30.959 28.738 0.292 0.000 1.212 237 Q HN 0.881 nan 8.270 nan 0.000 0.436 238 I N 3.991 124.668 120.570 0.179 0.000 2.337 238 I HA 0.128 4.301 4.170 0.005 0.000 0.285 238 I C -0.508 175.641 176.117 0.055 0.000 1.041 238 I CA -0.015 61.350 61.300 0.107 0.000 1.199 238 I CB 0.237 38.256 38.000 0.032 0.000 1.370 238 I HN 0.550 nan 8.210 nan 0.000 0.470 239 D N 6.166 126.598 120.400 0.053 0.000 2.746 239 D HA -0.189 4.455 4.640 0.005 0.000 0.241 239 D C 1.120 177.458 176.300 0.063 0.000 1.140 239 D CA 1.270 55.296 54.000 0.043 0.000 0.707 239 D CB -0.834 39.980 40.800 0.023 0.000 1.034 239 D HN 1.226 nan 8.370 nan 0.000 0.423 240 G N 0.642 109.492 108.800 0.084 0.000 2.196 240 G HA2 -0.333 3.630 3.960 0.005 0.000 0.268 240 G HA3 -0.333 3.630 3.960 0.005 0.000 0.268 240 G C 0.034 174.994 174.900 0.099 0.000 0.975 240 G CA 0.755 45.911 45.100 0.093 0.000 0.648 240 G HN 0.624 nan 8.290 nan 0.000 0.538 241 D N -0.492 119.965 120.400 0.095 0.000 2.505 241 D HA 0.474 5.117 4.640 0.005 0.000 0.249 241 D C 0.261 176.615 176.300 0.090 0.000 1.082 241 D CA -0.758 53.299 54.000 0.094 0.000 0.839 241 D CB 1.208 42.053 40.800 0.076 0.000 1.317 241 D HN 0.271 nan 8.370 nan 0.000 0.497 242 Y N 2.790 123.074 120.300 -0.026 0.000 2.397 242 Y HA 0.171 4.725 4.550 0.005 0.000 0.335 242 Y C 0.471 176.315 175.900 -0.093 0.000 1.213 242 Y CA 0.329 58.376 58.100 -0.090 0.000 1.391 242 Y CB 0.909 39.257 38.460 -0.187 0.000 1.293 242 Y HN 0.518 nan 8.280 nan 0.000 0.557 243 H N 2.596 121.154 119.070 -0.853 0.000 2.800 243 H HA 0.536 5.095 4.556 0.005 0.000 0.257 243 H C -0.636 174.028 175.328 -1.106 0.000 0.967 243 H CA 0.348 55.822 56.048 -0.957 0.000 1.192 243 H CB 0.897 30.285 29.762 -0.624 0.000 1.441 243 H HN 0.787 nan 8.280 nan 0.000 0.461 244 A N 0.717 123.103 122.820 -0.725 0.000 2.594 244 A HA 0.532 4.855 4.320 0.005 0.000 0.295 244 A C -0.932 176.847 177.584 0.325 0.000 1.071 244 A CA -0.174 51.795 52.037 -0.113 0.000 0.685 244 A CB 1.700 20.820 19.000 0.199 0.000 1.285 244 A HN 0.259 nan 8.150 nan 0.000 0.405 245 S N -0.472 115.484 115.700 0.427 0.000 2.607 245 S HA 0.932 5.405 4.470 0.005 0.000 0.273 245 S C -1.058 173.738 174.600 0.327 0.000 1.148 245 S CA -0.393 57.881 58.200 0.124 0.000 0.833 245 S CB 1.211 64.354 63.200 -0.095 0.000 1.130 245 S HN 2.076 nan 8.310 nan 0.000 0.470 246 W N -0.342 121.048 121.300 0.150 0.000 3.066 246 W HA 0.774 5.437 4.660 0.006 0.000 0.330 246 W C -1.624 174.962 176.519 0.113 0.000 1.253 246 W CA -0.750 56.675 57.345 0.132 0.000 1.187 246 W CB 1.015 30.561 29.460 0.142 0.000 1.434 246 W HN 0.902 nan 8.180 nan 0.000 0.572 247 Q N 2.709 122.692 119.800 0.305 0.000 2.315 247 Q HA 0.502 4.845 4.340 0.005 0.000 0.273 247 Q C -2.714 173.445 176.000 0.265 0.000 1.053 247 Q CA -2.138 53.791 55.803 0.210 0.000 0.817 247 Q CB 3.682 32.499 28.738 0.132 0.000 1.326 247 Q HN 0.287 nan 8.270 nan 0.000 0.423 248 P HA 0.275 nan 4.420 nan 0.000 0.282 248 P C -1.146 176.329 177.300 0.290 0.000 1.259 248 P CA -0.274 62.954 63.100 0.214 0.000 0.826 248 P CB 1.241 33.044 31.700 0.171 0.000 1.064 249 A N 2.100 125.043 122.820 0.205 0.000 2.462 249 A HA 0.085 4.408 4.320 0.005 0.000 0.243 249 A C 0.421 178.152 177.584 0.246 0.000 1.076 249 A CA -0.172 52.027 52.037 0.270 0.000 0.773 249 A CB -0.503 18.560 19.000 0.105 0.000 1.010 249 A HN 0.542 nan 8.150 nan 0.000 0.493 250 E N 1.590 121.964 120.200 0.290 0.000 1.892 250 E HA 0.311 4.665 4.350 0.005 0.000 0.271 250 E C -0.217 176.461 176.600 0.131 0.000 1.146 250 E CA 0.065 56.569 56.400 0.173 0.000 1.096 250 E CB -0.288 29.497 29.700 0.142 0.000 1.155 250 E HN 0.624 nan 8.360 nan 0.000 0.458 251 I N -1.948 118.678 120.570 0.093 0.000 2.957 251 I HA 0.502 4.675 4.170 0.005 0.000 0.310 251 I C 0.390 176.521 176.117 0.024 0.000 1.063 251 I CA -1.221 60.113 61.300 0.056 0.000 1.033 251 I CB 1.849 39.867 38.000 0.031 0.000 1.230 251 I HN 0.043 nan 8.210 nan 0.000 0.447 252 S N 1.106 116.812 115.700 0.009 0.000 2.584 252 S HA 0.089 4.563 4.470 0.005 0.000 0.270 252 S C 0.773 175.354 174.600 -0.033 0.000 1.346 252 S CA 0.011 58.209 58.200 -0.004 0.000 1.018 252 S CB 1.243 64.440 63.200 -0.006 0.000 0.899 252 S HN 0.889 nan 8.310 nan 0.000 0.542 253 E N 1.089 121.275 120.200 -0.024 0.000 2.153 253 E HA -0.147 4.206 4.350 0.005 0.000 0.194 253 E C 1.839 178.400 176.600 -0.065 0.000 0.988 253 E CA 1.143 57.522 56.400 -0.035 0.000 0.811 253 E CB -0.049 29.648 29.700 -0.005 0.000 0.746 253 E HN 0.683 nan 8.360 nan 0.000 0.466 254 K N -0.187 120.181 120.400 -0.052 0.000 2.025 254 K HA -0.103 4.221 4.320 0.005 0.000 0.207 254 K C 2.155 178.690 176.600 -0.109 0.000 1.049 254 K CA 0.988 57.237 56.287 -0.064 0.000 0.933 254 K CB -0.104 32.369 32.500 -0.045 0.000 0.714 254 K HN 0.080 nan 8.250 nan 0.000 0.438 255 A N 1.605 124.362 122.820 -0.106 0.000 1.902 255 A HA -0.233 4.090 4.320 0.005 0.000 0.217 255 A C 2.062 179.509 177.584 -0.227 0.000 1.181 255 A CA 1.677 53.634 52.037 -0.133 0.000 0.623 255 A CB -0.464 18.489 19.000 -0.079 0.000 0.818 255 A HN 0.424 nan 8.150 nan 0.000 0.443 256 E N -0.132 119.912 120.200 -0.260 0.000 2.085 256 E HA -0.232 4.122 4.350 0.005 0.000 0.194 256 E C 2.211 178.335 176.600 -0.795 0.000 0.994 256 E CA 1.257 57.366 56.400 -0.485 0.000 0.801 256 E CB -0.124 29.362 29.700 -0.357 0.000 0.743 256 E HN 0.614 nan 8.360 nan 0.000 0.453 257 R N 0.065 120.283 120.500 -0.470 0.000 2.115 257 R HA -0.129 4.214 4.340 0.005 0.000 0.230 257 R C 2.309 178.389 176.300 -0.366 0.000 1.111 257 R CA 1.332 57.192 56.100 -0.401 0.000 0.976 257 R CB -0.180 30.067 30.300 -0.090 0.000 0.870 257 R HN 0.155 nan 8.270 nan 0.000 0.445 258 E N 0.899 120.931 120.200 -0.280 0.000 2.107 258 E HA -0.098 4.255 4.350 0.005 0.000 0.191 258 E C 1.819 178.267 176.600 -0.253 0.000 0.982 258 E CA 0.779 57.055 56.400 -0.207 0.000 0.809 258 E CB 0.014 29.611 29.700 -0.172 0.000 0.756 258 E HN -0.001 nan 8.360 nan 0.000 0.459 259 V N 0.315 120.021 119.914 -0.347 0.000 2.295 259 V HA -0.288 3.836 4.120 0.005 0.000 0.246 259 V C 1.909 177.838 176.094 -0.275 0.000 1.049 259 V CA 2.140 64.261 62.300 -0.297 0.000 1.024 259 V CB -0.703 30.914 31.823 -0.342 0.000 0.648 259 V HN 0.425 nan 8.190 nan 0.000 0.447 260 Y N -0.254 119.754 120.300 -0.486 0.000 2.181 260 Y HA -0.241 4.312 4.550 0.005 0.000 0.288 260 Y C 2.826 178.280 175.900 -0.742 0.000 1.146 260 Y CA 1.487 59.021 58.100 -0.943 0.000 1.164 260 Y CB -0.258 37.193 38.460 -1.681 0.000 0.982 260 Y HN 0.093 nan 8.280 nan 0.000 0.515 261 R N 0.959 121.275 120.500 -0.307 0.000 2.073 261 R HA -0.180 4.163 4.340 0.005 0.000 0.234 261 R C 2.066 178.357 176.300 -0.015 0.000 1.134 261 R CA 1.717 57.807 56.100 -0.017 0.000 0.952 261 R CB -0.424 29.903 30.300 0.045 0.000 0.850 261 R HN 0.361 nan 8.270 nan 0.000 0.433 262 I N 0.571 121.105 120.570 -0.060 0.000 2.202 262 I HA -0.231 3.942 4.170 0.005 0.000 0.242 262 I C 2.580 178.694 176.117 -0.004 0.000 1.091 262 I CA 1.232 62.510 61.300 -0.037 0.000 1.368 262 I CB -0.356 37.605 38.000 -0.066 0.000 1.058 262 I HN 0.292 nan 8.210 nan 0.000 0.410 263 A N 0.745 123.577 122.820 0.021 0.000 1.908 263 A HA -0.297 4.027 4.320 0.005 0.000 0.218 263 A C 2.260 179.942 177.584 0.163 0.000 1.181 263 A CA 2.207 54.312 52.037 0.113 0.000 0.627 263 A CB -0.515 18.659 19.000 0.289 0.000 0.818 263 A HN 0.277 nan 8.150 nan 0.000 0.445 264 K N 0.027 120.566 120.400 0.232 0.000 2.057 264 K HA -0.098 4.225 4.320 0.005 0.000 0.207 264 K C 2.108 178.771 176.600 0.105 0.000 1.049 264 K CA 1.732 58.188 56.287 0.282 0.000 0.931 264 K CB -0.316 32.380 32.500 0.327 0.000 0.714 264 K HN 0.462 nan 8.250 nan 0.000 0.440 265 R N -0.219 120.319 120.500 0.064 0.000 2.096 265 R HA -0.020 4.323 4.340 0.005 0.000 0.235 265 R C 2.330 178.623 176.300 -0.011 0.000 1.127 265 R CA 1.676 57.792 56.100 0.026 0.000 0.968 265 R CB -0.329 29.984 30.300 0.021 0.000 0.861 265 R HN 0.256 nan 8.270 nan 0.000 0.440 266 I N 0.004 120.555 120.570 -0.032 0.000 2.233 266 I HA -0.233 3.940 4.170 0.005 0.000 0.243 266 I C 2.558 178.571 176.117 -0.174 0.000 1.093 266 I CA 1.604 62.858 61.300 -0.078 0.000 1.380 266 I CB -0.433 37.520 38.000 -0.078 0.000 1.067 266 I HN 0.296 nan 8.210 nan 0.000 0.413 267 T N -2.437 111.961 114.554 -0.261 0.000 2.867 267 T HA -0.145 4.208 4.350 0.005 0.000 0.268 267 T C 1.521 176.045 174.700 -0.293 0.000 1.057 267 T CA 1.199 62.984 62.100 -0.524 0.000 1.136 267 T CB -0.394 68.066 68.868 -0.680 0.000 0.874 267 T HN 0.158 nan 8.240 nan 0.000 0.466 268 D N 1.084 121.407 120.400 -0.129 0.000 2.144 268 D HA -0.034 4.609 4.640 0.005 0.000 0.199 268 D C 2.238 178.511 176.300 -0.046 0.000 0.984 268 D CA 0.681 54.645 54.000 -0.059 0.000 0.834 268 D CB -0.352 40.444 40.800 -0.007 0.000 0.955 268 D HN 0.332 nan 8.370 nan 0.000 0.465 269 V N 0.700 120.586 119.914 -0.047 0.000 2.379 269 V HA -0.154 3.969 4.120 0.005 0.000 0.245 269 V C 2.564 178.659 176.094 0.000 0.000 1.044 269 V CA 0.955 63.249 62.300 -0.011 0.000 1.036 269 V CB -0.322 31.501 31.823 0.000 0.000 0.664 269 V HN 0.190 nan 8.190 nan 0.000 0.453 270 L N -0.293 120.904 121.223 -0.043 0.000 2.093 270 L HA 0.189 4.533 4.340 0.005 0.000 0.208 270 L C 1.555 178.475 176.870 0.084 0.000 1.085 270 L CA 1.088 55.951 54.840 0.037 0.000 0.755 270 L CB -1.053 41.038 42.059 0.053 0.000 0.904 270 L HN 0.574 nan 8.230 nan 0.000 0.435 271 G N -0.841 107.968 108.800 0.015 0.000 2.645 271 G HA2 0.077 4.040 3.960 0.005 0.000 0.239 271 G HA3 0.077 4.040 3.960 0.005 0.000 0.239 271 G C 0.363 175.374 174.900 0.185 0.000 1.331 271 G CA -0.325 44.815 45.100 0.067 0.000 0.890 271 G HN 0.950 nan 8.290 nan 0.000 0.572 272 G N -2.161 106.728 108.800 0.150 0.000 2.642 272 G HA2 0.236 4.199 3.960 0.005 0.000 0.231 272 G HA3 0.236 4.199 3.960 0.005 0.000 0.231 272 G C -0.254 174.744 174.900 0.162 0.000 1.338 272 G CA 0.265 45.480 45.100 0.192 0.000 0.883 272 G HN 1.738 nan 8.290 nan 0.000 0.570 273 L N 0.398 121.741 121.223 0.200 0.000 2.388 273 L HA 0.802 5.145 4.340 0.005 0.000 0.264 273 L C 0.689 177.606 176.870 0.077 0.000 0.998 273 L CA -0.126 54.784 54.840 0.117 0.000 0.817 273 L CB 1.907 44.024 42.059 0.097 0.000 1.338 273 L HN 2.373 nan 8.230 nan 0.000 0.414 274 G N 1.706 110.549 108.800 0.072 0.000 2.351 274 G HA2 0.081 4.044 3.960 0.005 0.000 0.353 274 G HA3 0.081 4.044 3.960 0.005 0.000 0.353 274 G C -1.938 173.026 174.900 0.107 0.000 1.358 274 G CA -0.884 44.241 45.100 0.041 0.000 0.995 274 G HN 0.557 nan 8.290 nan 0.000 0.611 275 I N -0.409 120.265 120.570 0.173 0.000 2.577 275 I HA 0.762 4.935 4.170 0.005 0.000 0.300 275 I C -0.583 175.364 176.117 -0.284 0.000 0.990 275 I CA -0.893 60.392 61.300 -0.026 0.000 1.283 275 I CB 0.690 38.622 38.000 -0.113 0.000 1.411 275 I HN 0.369 nan 8.210 nan 0.000 0.515 276 F N 3.373 123.247 119.950 -0.127 0.000 2.551 276 F HA 0.527 5.057 4.527 0.005 0.000 0.316 276 F C 0.555 176.260 175.800 -0.158 0.000 1.089 276 F CA -0.784 57.139 58.000 -0.129 0.000 0.915 276 F CB 1.993 40.938 39.000 -0.091 0.000 1.186 276 F HN 0.352 nan 8.300 nan 0.000 0.456 277 G N 2.246 111.020 108.800 -0.043 0.000 2.741 277 G HA2 0.506 4.470 3.960 0.005 0.000 0.336 277 G HA3 0.506 4.470 3.960 0.005 0.000 0.336 277 G C -1.170 173.635 174.900 -0.158 0.000 1.022 277 G CA -0.446 44.558 45.100 -0.161 0.000 1.193 277 G HN 0.433 nan 8.290 nan 0.000 0.455 278 V N 3.110 122.982 119.914 -0.071 0.000 2.408 278 V HA 0.210 4.333 4.120 0.005 0.000 0.267 278 V C -0.116 175.901 176.094 -0.127 0.000 1.047 278 V CA -0.694 61.557 62.300 -0.080 0.000 0.937 278 V CB 1.142 32.950 31.823 -0.025 0.000 0.999 278 V HN 0.544 nan 8.190 nan 0.000 0.472 279 E N 5.678 125.769 120.200 -0.181 0.000 2.227 279 E HA 0.618 4.971 4.350 0.005 0.000 0.282 279 E C -0.519 175.907 176.600 -0.290 0.000 1.015 279 E CA -0.106 56.171 56.400 -0.204 0.000 0.823 279 E CB 1.814 31.380 29.700 -0.224 0.000 1.081 279 E HN 0.595 nan 8.360 nan 0.000 0.396 280 M N 1.954 121.379 119.600 -0.290 0.000 2.593 280 M HA 0.444 4.927 4.480 0.005 0.000 0.290 280 M C -1.083 175.030 176.300 -0.312 0.000 1.244 280 M CA -0.850 54.248 55.300 -0.336 0.000 0.857 280 M CB 1.668 34.174 32.600 -0.156 0.000 1.738 280 M HN 0.222 nan 8.290 nan 0.000 0.461 281 F N 0.868 120.745 119.950 -0.122 0.000 2.450 281 F HA 0.720 5.250 4.527 0.005 0.000 0.332 281 F C -0.167 175.707 175.800 0.124 0.000 1.093 281 F CA -1.216 56.627 58.000 -0.261 0.000 1.003 281 F CB 1.414 40.235 39.000 -0.299 0.000 1.151 281 F HN 0.097 nan 8.300 nan 0.000 0.474 282 V N 3.008 123.103 119.914 0.301 0.000 2.588 282 V HA 0.481 4.605 4.120 0.005 0.000 0.304 282 V C -0.544 175.786 176.094 0.394 0.000 1.042 282 V CA -1.131 61.352 62.300 0.305 0.000 0.877 282 V CB 2.094 33.999 31.823 0.136 0.000 0.996 282 V HN 0.657 nan 8.190 nan 0.000 0.425 283 K N 3.083 123.730 120.400 0.411 0.000 2.656 283 K HA 0.555 4.878 4.320 0.005 0.000 0.241 283 K C 0.548 177.264 176.600 0.194 0.000 0.967 283 K CA 0.528 57.025 56.287 0.350 0.000 0.946 283 K CB 1.347 34.155 32.500 0.513 0.000 1.164 283 K HN 1.070 nan 8.250 nan 0.000 0.459 284 G N 4.031 112.909 108.800 0.130 0.000 2.561 284 G HA2 -0.332 3.631 3.960 0.005 0.000 0.289 284 G HA3 -0.332 3.631 3.960 0.005 0.000 0.289 284 G C 0.282 175.200 174.900 0.030 0.000 1.169 284 G CA 0.554 45.697 45.100 0.071 0.000 0.980 284 G HN 0.665 nan 8.290 nan 0.000 0.550 285 D N 1.184 121.580 120.400 -0.007 0.000 2.350 285 D HA 0.180 4.823 4.640 0.005 0.000 0.213 285 D C 1.176 177.410 176.300 -0.109 0.000 1.031 285 D CA 0.610 54.580 54.000 -0.049 0.000 0.861 285 D CB 0.273 41.044 40.800 -0.049 0.000 0.926 285 D HN 0.488 nan 8.370 nan 0.000 0.520 286 K N 0.827 121.144 120.400 -0.139 0.000 2.276 286 K HA 0.366 4.690 4.320 0.005 0.000 0.283 286 K C -0.963 175.398 176.600 -0.399 0.000 1.044 286 K CA -0.251 55.819 56.287 -0.361 0.000 0.944 286 K CB 0.970 33.152 32.500 -0.530 0.000 1.012 286 K HN -0.290 nan 8.250 nan 0.000 0.472 287 V N 4.777 124.397 119.914 -0.489 0.000 2.656 287 V HA 0.461 4.585 4.120 0.005 0.000 0.307 287 V C -0.926 174.989 176.094 -0.297 0.000 1.051 287 V CA -0.944 61.213 62.300 -0.238 0.000 0.893 287 V CB 1.496 33.227 31.823 -0.153 0.000 0.999 287 V HN 0.776 nan 8.190 nan 0.000 0.426 288 W N 2.000 123.297 121.300 -0.006 0.000 2.702 288 W HA 0.739 5.402 4.660 0.005 0.000 0.331 288 W C 0.014 176.427 176.519 -0.175 0.000 1.049 288 W CA -0.848 56.482 57.345 -0.025 0.000 1.230 288 W CB 2.304 31.822 29.460 0.096 0.000 1.408 288 W HN 0.654 nan 8.180 nan 0.000 0.492 289 A N 2.312 125.156 122.820 0.039 0.000 2.366 289 A HA 0.176 4.499 4.320 0.005 0.000 0.272 289 A C 0.544 177.994 177.584 -0.224 0.000 1.135 289 A CA 0.092 52.060 52.037 -0.115 0.000 0.804 289 A CB 0.654 19.611 19.000 -0.071 0.000 1.064 289 A HN 0.683 nan 8.150 nan 0.000 0.499 290 N N 1.117 119.569 118.700 -0.414 0.000 2.638 290 N HA 0.089 4.832 4.740 0.005 0.000 0.220 290 N C 0.431 175.781 175.510 -0.267 0.000 1.031 290 N CA 1.320 54.069 53.050 -0.501 0.000 1.062 290 N CB 0.264 38.157 38.487 -0.991 0.000 1.406 290 N HN 0.852 nan 8.380 nan 0.000 0.495 291 E N -1.539 118.518 120.200 -0.237 0.000 2.394 291 E HA 0.480 4.833 4.350 0.005 0.000 0.266 291 E C -1.652 174.864 176.600 -0.141 0.000 1.065 291 E CA -1.052 55.258 56.400 -0.150 0.000 0.885 291 E CB 1.760 31.388 29.700 -0.121 0.000 1.659 291 E HN -0.070 nan 8.360 nan 0.000 0.462 292 V N -0.121 119.732 119.914 -0.102 0.000 2.969 292 V HA 0.579 4.703 4.120 0.005 0.000 0.304 292 V C -1.739 174.312 176.094 -0.071 0.000 1.192 292 V CA -0.237 62.013 62.300 -0.084 0.000 0.962 292 V CB 2.134 33.951 31.823 -0.009 0.000 1.045 292 V HN 0.734 nan 8.190 nan 0.000 0.428 293 S N 6.730 122.358 115.700 -0.120 0.000 2.433 293 S HA 0.664 5.137 4.470 0.005 0.000 0.310 293 S C -2.466 172.083 174.600 -0.086 0.000 1.097 293 S CA -1.461 56.675 58.200 -0.106 0.000 1.103 293 S CB 1.850 64.958 63.200 -0.154 0.000 0.992 293 S HN 0.806 nan 8.310 nan 0.000 0.469 294 P HA 0.200 nan 4.420 nan 0.000 0.220 294 P C -0.645 176.369 177.300 -0.476 0.000 1.778 294 P CA -0.143 62.766 63.100 -0.319 0.000 0.912 294 P CB -0.799 30.820 31.700 -0.135 0.000 1.861 295 R N -1.967 118.276 120.500 -0.428 0.000 2.829 295 R HA 0.476 4.820 4.340 0.005 0.000 0.284 295 R C -3.478 172.563 176.300 -0.432 0.000 1.006 295 R CA -2.061 53.741 56.100 -0.497 0.000 0.844 295 R CB -0.797 29.316 30.300 -0.311 0.000 1.309 295 R HN -0.271 nan 8.270 nan 0.000 0.494 296 P HA 0.025 nan 4.420 nan 0.000 0.266 296 P C -1.130 176.082 177.300 -0.146 0.000 1.193 296 P CA 0.344 63.228 63.100 -0.359 0.000 0.770 296 P CB 0.264 31.796 31.700 -0.280 0.000 0.836 297 H N 0.904 119.812 119.070 -0.269 0.000 2.747 297 H HA 0.192 4.751 4.556 0.005 0.000 0.371 297 H C 0.746 175.922 175.328 -0.252 0.000 1.161 297 H CA -0.600 55.305 56.048 -0.238 0.000 1.167 297 H CB 1.106 30.708 29.762 -0.267 0.000 1.732 297 H HN 0.320 nan 8.280 nan 0.000 0.544 298 D N 0.848 120.811 120.400 -0.727 0.000 2.149 298 D HA -0.227 4.416 4.640 0.005 0.000 0.198 298 D C 1.657 177.463 176.300 -0.823 0.000 0.990 298 D CA 2.007 55.659 54.000 -0.579 0.000 0.839 298 D CB -1.019 39.527 40.800 -0.423 0.000 0.948 298 D HN 0.656 nan 8.370 nan 0.000 0.460 299 T N -2.765 111.175 114.554 -1.024 0.000 2.881 299 T HA -0.022 4.332 4.350 0.005 0.000 0.270 299 T C 2.132 176.539 174.700 -0.487 0.000 1.068 299 T CA 1.144 62.666 62.100 -0.963 0.000 1.131 299 T CB -1.077 67.331 68.868 -0.767 0.000 0.871 299 T HN 0.289 nan 8.240 nan 0.000 0.479 300 G N 0.616 109.195 108.800 -0.369 0.000 2.776 300 G HA2 0.064 4.027 3.960 0.005 0.000 0.209 300 G HA3 0.064 4.027 3.960 0.005 0.000 0.209 300 G C 1.402 176.140 174.900 -0.270 0.000 1.145 300 G CA 0.116 45.025 45.100 -0.318 0.000 0.791 300 G HN 0.491 nan 8.290 nan 0.000 0.530 301 M N 0.032 119.554 119.600 -0.129 0.000 2.358 301 M HA -0.044 4.439 4.480 0.005 0.000 0.264 301 M C 2.547 178.883 176.300 0.059 0.000 1.064 301 M CA 0.581 55.936 55.300 0.092 0.000 1.093 301 M CB -0.118 32.591 32.600 0.181 0.000 1.401 301 M HN 0.175 nan 8.290 nan 0.000 0.440 302 V N 0.838 120.748 119.914 -0.007 0.000 2.568 302 V HA -0.256 3.867 4.120 0.005 0.000 0.253 302 V C 2.299 178.386 176.094 -0.011 0.000 1.072 302 V CA 2.562 64.888 62.300 0.043 0.000 1.084 302 V CB -0.737 31.115 31.823 0.047 0.000 0.676 302 V HN 0.698 nan 8.190 nan 0.000 0.469 303 T N -2.319 112.137 114.554 -0.163 0.000 3.098 303 T HA -0.073 4.281 4.350 0.005 0.000 0.266 303 T C 1.724 176.369 174.700 -0.090 0.000 1.145 303 T CA 1.350 63.264 62.100 -0.310 0.000 1.092 303 T CB -0.528 67.900 68.868 -0.733 0.000 0.908 303 T HN 0.505 nan 8.240 nan 0.000 0.526 304 L N -0.113 121.126 121.223 0.028 0.000 2.265 304 L HA 0.100 4.443 4.340 0.005 0.000 0.215 304 L C 2.905 179.804 176.870 0.050 0.000 1.117 304 L CA 1.244 56.141 54.840 0.095 0.000 0.782 304 L CB -0.404 41.748 42.059 0.153 0.000 0.914 304 L HN 0.490 nan 8.230 nan 0.000 0.441 305 A N -1.318 121.537 122.820 0.058 0.000 2.074 305 A HA 0.015 4.339 4.320 0.005 0.000 0.200 305 A C 2.238 179.844 177.584 0.038 0.000 1.335 305 A CA 0.595 52.635 52.037 0.005 0.000 0.922 305 A CB -0.081 19.016 19.000 0.162 0.000 0.972 305 A HN 0.326 nan 8.150 nan 0.000 0.475 306 S N -0.623 115.140 115.700 0.104 0.000 2.470 306 S HA 0.094 4.567 4.470 0.005 0.000 0.225 306 S C 0.682 175.449 174.600 0.278 0.000 1.006 306 S CA -0.028 58.272 58.200 0.166 0.000 0.934 306 S CB -0.526 62.776 63.200 0.169 0.000 0.778 306 S HN 0.658 nan 8.310 nan 0.000 0.517 307 H N 2.253 121.385 119.070 0.103 0.000 2.496 307 H HA 0.427 4.986 4.556 0.005 0.000 0.342 307 H C -2.407 173.010 175.328 0.149 0.000 1.170 307 H CA -2.601 53.550 56.048 0.171 0.000 1.274 307 H CB 1.075 30.966 29.762 0.216 0.000 1.538 307 H HN 0.234 nan 8.280 nan 0.000 0.542 308 P HA 0.052 nan 4.420 nan 0.000 0.274 308 P C -2.629 174.842 177.300 0.284 0.000 1.256 308 P CA -1.548 61.691 63.100 0.232 0.000 0.795 308 P CB -0.167 31.645 31.700 0.188 0.000 1.038 309 P HA -0.023 nan 4.420 nan 0.000 0.265 309 P C 0.868 178.207 177.300 0.066 0.000 1.193 309 P CA 1.068 64.227 63.100 0.099 0.000 0.765 309 P CB -0.217 31.510 31.700 0.045 0.000 0.823 310 G N 1.763 110.527 108.800 -0.060 0.000 2.148 310 G HA2 -0.286 3.677 3.960 0.005 0.000 0.254 310 G HA3 -0.286 3.677 3.960 0.005 0.000 0.254 310 G C 0.185 174.727 174.900 -0.596 0.000 0.981 310 G CA -0.066 44.847 45.100 -0.311 0.000 0.670 310 G HN 0.499 nan 8.290 nan 0.000 0.528 311 F N 1.416 121.404 119.950 0.062 0.000 2.817 311 F HA 0.335 4.865 4.527 0.005 0.000 0.319 311 F C 1.487 177.314 175.800 0.044 0.000 1.136 311 F CA 0.038 58.053 58.000 0.025 0.000 1.177 311 F CB 0.448 39.559 39.000 0.185 0.000 1.088 311 F HN 0.315 nan 8.300 nan 0.000 0.520 312 S N -0.047 115.738 115.700 0.140 0.000 2.598 312 S HA -0.026 4.448 4.470 0.005 0.000 0.256 312 S C 1.500 175.993 174.600 -0.178 0.000 1.350 312 S CA 0.044 58.244 58.200 -0.000 0.000 0.984 312 S CB 0.596 63.830 63.200 0.056 0.000 0.930 312 S HN 0.568 nan 8.310 nan 0.000 0.577 313 E N 0.238 120.147 120.200 -0.486 0.000 2.209 313 E HA -0.184 4.169 4.350 0.005 0.000 0.196 313 E C 1.247 177.523 176.600 -0.540 0.000 0.993 313 E CA 1.260 57.319 56.400 -0.570 0.000 0.819 313 E CB -0.680 28.570 29.700 -0.749 0.000 0.745 313 E HN 0.688 nan 8.360 nan 0.000 0.477 314 F N 1.773 121.670 119.950 -0.087 0.000 2.163 314 F HA 0.087 4.618 4.527 0.005 0.000 0.297 314 F C 2.649 178.426 175.800 -0.037 0.000 1.094 314 F CA 0.903 58.865 58.000 -0.062 0.000 1.290 314 F CB -0.725 38.228 39.000 -0.079 0.000 1.017 314 F HN 0.133 nan 8.300 nan 0.000 0.483 315 A N 0.111 122.971 122.820 0.067 0.000 1.968 315 A HA -0.015 4.308 4.320 0.005 0.000 0.217 315 A C 2.217 179.754 177.584 -0.079 0.000 1.169 315 A CA 0.980 52.997 52.037 -0.033 0.000 0.638 315 A CB -0.993 17.936 19.000 -0.119 0.000 0.812 315 A HN 0.381 nan 8.150 nan 0.000 0.446 316 L N -1.617 119.550 121.223 -0.093 0.000 2.056 316 L HA -0.180 4.163 4.340 0.005 0.000 0.207 316 L C 2.647 179.488 176.870 -0.048 0.000 1.078 316 L CA 1.684 56.452 54.840 -0.121 0.000 0.749 316 L CB -0.603 41.330 42.059 -0.210 0.000 0.901 316 L HN 0.552 nan 8.230 nan 0.000 0.433 317 H N 0.023 119.012 119.070 -0.135 0.000 2.293 317 H HA -0.214 4.345 4.556 0.005 0.000 0.300 317 H C 1.934 177.227 175.328 -0.059 0.000 1.082 317 H CA 1.959 57.944 56.048 -0.105 0.000 1.308 317 H CB -0.143 29.554 29.762 -0.107 0.000 1.375 317 H HN 0.106 nan 8.280 nan 0.000 0.495 318 L N 0.641 121.860 121.223 -0.006 0.000 2.012 318 L HA -0.142 4.201 4.340 0.005 0.000 0.210 318 L C 2.378 179.209 176.870 -0.064 0.000 1.073 318 L CA 1.732 56.534 54.840 -0.064 0.000 0.748 318 L CB -0.532 41.518 42.059 -0.015 0.000 0.891 318 L HN 0.154 nan 8.230 nan 0.000 0.431 319 R N -0.599 119.867 120.500 -0.056 0.000 2.083 319 R HA -0.140 4.203 4.340 0.005 0.000 0.237 319 R C 2.291 178.589 176.300 -0.004 0.000 1.137 319 R CA 1.419 57.497 56.100 -0.037 0.000 0.951 319 R CB -0.752 29.513 30.300 -0.060 0.000 0.851 319 R HN 0.559 nan 8.270 nan 0.000 0.434 320 A N 0.874 123.678 122.820 -0.027 0.000 1.883 320 A HA -0.153 4.171 4.320 0.005 0.000 0.217 320 A C 2.291 179.894 177.584 0.032 0.000 1.186 320 A CA 1.938 53.985 52.037 0.017 0.000 0.624 320 A CB -0.748 18.258 19.000 0.010 0.000 0.822 320 A HN 0.295 nan 8.150 nan 0.000 0.444 321 V N -2.699 117.193 119.914 -0.036 0.000 3.217 321 V HA 0.104 4.227 4.120 0.005 0.000 0.264 321 V C 1.764 177.971 176.094 0.189 0.000 1.135 321 V CA 1.365 63.724 62.300 0.099 0.000 1.142 321 V CB -0.581 31.161 31.823 -0.136 0.000 0.754 321 V HN 0.415 nan 8.190 nan 0.000 0.484 322 L N 1.161 122.439 121.223 0.092 0.000 2.558 322 L HA 0.447 4.790 4.340 0.005 0.000 0.225 322 L C 1.916 178.852 176.870 0.110 0.000 1.128 322 L CA 0.785 55.677 54.840 0.087 0.000 0.868 322 L CB -0.332 41.752 42.059 0.042 0.000 1.006 322 L HN 0.616 nan 8.230 nan 0.000 0.454 323 G N 0.515 109.420 108.800 0.176 0.000 2.136 323 G HA2 -0.256 3.707 3.960 0.005 0.000 0.242 323 G HA3 -0.256 3.707 3.960 0.005 0.000 0.242 323 G C 0.143 175.209 174.900 0.277 0.000 0.989 323 G CA -0.150 45.153 45.100 0.338 0.000 0.682 323 G HN 0.206 nan 8.290 nan 0.000 0.522 324 L N 1.384 122.710 121.223 0.170 0.000 2.439 324 L HA 0.519 4.863 4.340 0.005 0.000 0.259 324 L C -1.194 175.778 176.870 0.169 0.000 1.129 324 L CA -2.194 52.723 54.840 0.127 0.000 0.803 324 L CB 0.831 42.927 42.059 0.061 0.000 1.161 324 L HN -0.013 nan 8.230 nan 0.000 0.462 325 P HA 0.332 nan 4.420 nan 0.000 0.278 325 P C -1.049 176.303 177.300 0.088 0.000 1.258 325 P CA -0.235 62.978 63.100 0.188 0.000 0.811 325 P CB 1.365 33.169 31.700 0.173 0.000 1.063 326 I N 1.152 121.716 120.570 -0.010 0.000 2.500 326 I HA 0.268 4.441 4.170 0.005 0.000 0.286 326 I C -2.451 173.687 176.117 0.035 0.000 1.063 326 I CA -2.604 58.658 61.300 -0.063 0.000 1.062 326 I CB 2.155 39.849 38.000 -0.510 0.000 1.223 326 I HN 0.100 nan 8.210 nan 0.000 0.435 327 P HA 0.272 nan 4.420 nan 0.000 0.268 327 P C -0.086 177.183 177.300 -0.051 0.000 1.205 327 P CA -0.056 63.053 63.100 0.016 0.000 0.771 327 P CB 0.863 32.532 31.700 -0.050 0.000 0.858 328 G N 0.518 109.271 108.800 -0.078 0.000 2.766 328 G HA2 0.535 4.499 3.960 0.005 0.000 0.288 328 G HA3 0.535 4.499 3.960 0.005 0.000 0.288 328 G C -1.765 173.016 174.900 -0.198 0.000 1.408 328 G CA -0.448 44.549 45.100 -0.172 0.000 0.852 328 G HN 0.472 nan 8.290 nan 0.000 0.487 329 E N -0.251 119.802 120.200 -0.244 0.000 2.218 329 E HA 0.320 4.673 4.350 0.005 0.000 0.263 329 E C -1.340 175.180 176.600 -0.134 0.000 0.879 329 E CA -0.785 55.532 56.400 -0.137 0.000 0.762 329 E CB 1.569 31.190 29.700 -0.133 0.000 1.166 329 E HN 0.417 nan 8.360 nan 0.000 0.415 330 W N 3.449 124.751 121.300 0.004 0.000 2.266 330 W HA 0.340 5.003 4.660 0.005 0.000 0.317 330 W C -0.489 176.043 176.519 0.022 0.000 1.310 330 W CA -0.180 57.178 57.345 0.021 0.000 1.207 330 W CB 1.059 30.526 29.460 0.012 0.000 1.199 330 W HN 0.173 nan 8.180 nan 0.000 0.544 331 V N 4.504 124.581 119.914 0.272 0.000 2.610 331 V HA 0.092 4.215 4.120 0.005 0.000 0.298 331 V C -0.612 175.615 176.094 0.222 0.000 1.067 331 V CA -1.234 61.184 62.300 0.196 0.000 0.894 331 V CB 1.632 33.535 31.823 0.133 0.000 1.015 331 V HN 0.651 nan 8.190 nan 0.000 0.432 332 D N 3.865 124.366 120.400 0.169 0.000 2.751 332 D HA -0.199 4.444 4.640 0.005 0.000 0.233 332 D C 1.349 177.701 176.300 0.086 0.000 1.149 332 D CA 1.974 56.053 54.000 0.132 0.000 0.682 332 D CB -1.118 39.780 40.800 0.163 0.000 1.068 332 D HN 1.592 nan 8.370 nan 0.000 0.429 333 G N -1.512 107.359 108.800 0.119 0.000 2.179 333 G HA2 -0.359 3.604 3.960 0.005 0.000 0.260 333 G HA3 -0.359 3.604 3.960 0.005 0.000 0.260 333 G C 0.028 174.942 174.900 0.024 0.000 0.977 333 G CA 0.402 45.526 45.100 0.040 0.000 0.641 333 G HN 0.499 nan 8.290 nan 0.000 0.533 334 Y N -0.146 120.302 120.300 0.247 0.000 2.377 334 Y HA 0.626 5.179 4.550 0.005 0.000 0.339 334 Y C 0.814 176.589 175.900 -0.208 0.000 1.011 334 Y CA -1.027 57.088 58.100 0.025 0.000 1.093 334 Y CB 1.357 39.733 38.460 -0.141 0.000 1.201 334 Y HN 0.078 nan 8.280 nan 0.000 0.455 335 R N 4.720 124.964 120.500 -0.426 0.000 2.220 335 R HA 0.413 4.757 4.340 0.005 0.000 0.340 335 R C -1.306 174.821 176.300 -0.289 0.000 1.076 335 R CA -0.098 55.469 56.100 -0.889 0.000 0.920 335 R CB 0.022 29.590 30.300 -1.220 0.000 1.062 335 R HN 0.700 nan 8.270 nan 0.000 0.469 336 L N 3.920 124.992 121.223 -0.252 0.000 2.352 336 L HA 0.490 4.833 4.340 0.005 0.000 0.269 336 L C -0.449 176.332 176.870 -0.149 0.000 1.034 336 L CA -0.949 53.792 54.840 -0.165 0.000 0.806 336 L CB 1.065 43.032 42.059 -0.153 0.000 1.244 336 L HN 0.485 nan 8.230 nan 0.000 0.447 337 F N 2.709 122.533 119.950 -0.211 0.000 2.375 337 F HA 0.484 5.015 4.527 0.006 0.000 0.361 337 F C -2.198 173.446 175.800 -0.261 0.000 1.117 337 F CA -2.399 55.438 58.000 -0.272 0.000 1.037 337 F CB 1.236 40.057 39.000 -0.297 0.000 1.192 337 F HN 0.157 nan 8.300 nan 0.000 0.452 338 P HA 0.097 nan 4.420 nan 0.000 0.271 338 P C -0.374 176.674 177.300 -0.419 0.000 1.216 338 P CA -0.152 62.658 63.100 -0.483 0.000 0.771 338 P CB 0.670 32.092 31.700 -0.462 0.000 0.864 339 M N 4.038 123.558 119.600 -0.133 0.000 2.250 339 M HA 0.132 4.616 4.480 0.005 0.000 0.344 339 M C 0.477 176.777 176.300 0.001 0.000 1.150 339 M CA -0.336 54.982 55.300 0.029 0.000 1.147 339 M CB 0.709 33.392 32.600 0.138 0.000 1.498 339 M HN 0.231 nan 8.290 nan 0.000 0.461 340 L N 5.190 126.452 121.223 0.064 0.000 2.168 340 L HA 0.486 4.829 4.340 0.005 0.000 0.203 340 L C -0.051 176.853 176.870 0.057 0.000 1.078 340 L CA 1.270 56.130 54.840 0.033 0.000 0.780 340 L CB 0.394 42.477 42.059 0.041 0.000 0.939 340 L HN 0.713 nan 8.230 nan 0.000 0.451 341 I N -1.168 119.463 120.570 0.101 0.000 2.785 341 I HA 0.366 4.540 4.170 0.005 0.000 0.293 341 I C -2.638 173.583 176.117 0.174 0.000 1.446 341 I CA -1.958 59.418 61.300 0.127 0.000 1.028 341 I CB 2.155 40.231 38.000 0.127 0.000 1.349 341 I HN -0.142 nan 8.210 nan 0.000 0.438 342 P HA 0.362 nan 4.420 nan 0.000 0.269 342 P C -1.232 176.217 177.300 0.249 0.000 1.209 342 P CA 0.040 63.260 63.100 0.201 0.000 0.776 342 P CB 0.818 32.621 31.700 0.172 0.000 0.876 343 A N 1.243 124.221 122.820 0.263 0.000 2.581 343 A HA 0.881 5.205 4.320 0.005 0.000 0.290 343 A C -1.706 176.057 177.584 0.298 0.000 1.119 343 A CA -0.185 52.031 52.037 0.298 0.000 0.670 343 A CB 1.274 20.470 19.000 0.326 0.000 1.280 343 A HN 0.543 nan 8.150 nan 0.000 0.425 344 A N -0.615 122.378 122.820 0.288 0.000 2.609 344 A HA 0.966 5.289 4.320 0.005 0.000 0.291 344 A C -0.360 177.384 177.584 0.265 0.000 1.096 344 A CA 0.175 52.402 52.037 0.318 0.000 0.684 344 A CB 1.132 20.320 19.000 0.313 0.000 1.282 344 A HN 2.375 nan 8.150 nan 0.000 0.412 345 T N -1.448 113.274 114.554 0.281 0.000 2.906 345 T HA 0.770 5.123 4.350 0.005 0.000 0.295 345 T C -1.061 173.770 174.700 0.218 0.000 1.075 345 T CA -0.519 61.722 62.100 0.235 0.000 1.005 345 T CB 1.759 70.777 68.868 0.250 0.000 1.136 345 T HN 1.000 nan 8.240 nan 0.000 0.498 346 H N 1.100 120.192 119.070 0.035 0.000 2.856 346 H HA 0.490 5.049 4.556 0.006 0.000 0.355 346 H C -0.269 174.948 175.328 -0.184 0.000 1.079 346 H CA -0.444 55.544 56.048 -0.100 0.000 1.240 346 H CB 1.981 31.663 29.762 -0.133 0.000 1.701 346 H HN 0.878 nan 8.280 nan 0.000 0.527 347 V N 3.302 122.920 119.914 -0.494 0.000 3.096 347 V HA 0.325 4.448 4.120 0.005 0.000 0.306 347 V C 0.399 176.429 176.094 -0.105 0.000 1.088 347 V CA -0.247 61.867 62.300 -0.309 0.000 1.129 347 V CB 0.498 32.025 31.823 -0.493 0.000 1.014 347 V HN 0.582 nan 8.190 nan 0.000 0.486 348 I N 3.484 123.994 120.570 -0.100 0.000 2.420 348 I HA 0.472 4.645 4.170 0.005 0.000 0.282 348 I C 0.084 176.186 176.117 -0.025 0.000 1.019 348 I CA -0.353 60.925 61.300 -0.037 0.000 1.130 348 I CB 1.070 39.014 38.000 -0.094 0.000 1.262 348 I HN 0.717 nan 8.210 nan 0.000 0.454 349 K N 4.678 125.092 120.400 0.023 0.000 2.203 349 K HA 0.773 5.096 4.320 0.005 0.000 0.251 349 K C -0.390 176.227 176.600 0.030 0.000 0.944 349 K CA -0.799 55.499 56.287 0.020 0.000 0.829 349 K CB 2.606 35.133 32.500 0.045 0.000 1.125 349 K HN 0.566 nan 8.250 nan 0.000 0.430 350 A N 1.983 124.788 122.820 -0.026 0.000 2.388 350 A HA 0.166 4.489 4.320 0.005 0.000 0.257 350 A C 0.419 177.978 177.584 -0.041 0.000 1.095 350 A CA -0.134 51.873 52.037 -0.051 0.000 0.791 350 A CB 0.313 19.236 19.000 -0.128 0.000 1.029 350 A HN 0.609 nan 8.150 nan 0.000 0.489 351 K N 0.712 121.075 120.400 -0.062 0.000 2.358 351 K HA 0.218 4.541 4.320 0.005 0.000 0.200 351 K C 0.165 176.631 176.600 -0.223 0.000 1.030 351 K CA 0.666 56.897 56.287 -0.092 0.000 1.097 351 K CB 0.140 32.610 32.500 -0.049 0.000 0.862 351 K HN 0.779 nan 8.250 nan 0.000 0.534 352 V N -2.449 117.335 119.914 -0.218 0.000 3.182 352 V HA 0.690 4.813 4.120 0.005 0.000 0.308 352 V C -0.282 175.733 176.094 -0.132 0.000 1.240 352 V CA -1.038 61.124 62.300 -0.230 0.000 1.063 352 V CB 1.902 33.525 31.823 -0.333 0.000 1.076 352 V HN 0.083 nan 8.190 nan 0.000 0.446 353 S N -0.258 115.385 115.700 -0.095 0.000 2.689 353 S HA 1.061 5.534 4.470 0.005 0.000 0.306 353 S C 0.101 174.664 174.600 -0.062 0.000 1.104 353 S CA -0.127 58.044 58.200 -0.048 0.000 0.973 353 S CB 1.295 64.500 63.200 0.008 0.000 1.121 353 S HN 2.942 nan 8.310 nan 0.000 0.523 354 G N -0.473 108.306 108.800 -0.035 0.000 2.340 354 G HA2 0.212 4.175 3.960 0.005 0.000 0.527 354 G HA3 0.212 4.175 3.960 0.005 0.000 0.527 354 G C -1.720 173.177 174.900 -0.005 0.000 1.381 354 G CA -1.025 44.070 45.100 -0.008 0.000 1.001 354 G HN 0.813 nan 8.290 nan 0.000 0.626 355 Y N 0.729 120.984 120.300 -0.074 0.000 2.326 355 Y HA 0.447 5.000 4.550 0.005 0.000 0.324 355 Y C 1.451 177.300 175.900 -0.085 0.000 1.291 355 Y CA 1.304 59.365 58.100 -0.064 0.000 1.348 355 Y CB 1.361 39.795 38.460 -0.043 0.000 1.294 355 Y HN 1.361 nan 8.280 nan 0.000 0.525 356 S N 1.845 117.478 115.700 -0.111 0.000 3.667 356 S HA -0.139 4.334 4.470 0.005 0.000 0.405 356 S C -2.619 171.893 174.600 -0.147 0.000 0.913 356 S CA -0.389 57.779 58.200 -0.052 0.000 1.288 356 S CB -1.842 61.398 63.200 0.067 0.000 0.905 356 S HN 0.447 nan 8.310 nan 0.000 0.550 357 P HA 0.329 nan 4.420 nan 0.000 0.269 357 P C 0.267 177.307 177.300 -0.434 0.000 1.215 357 P CA -0.143 62.735 63.100 -0.371 0.000 0.780 357 P CB 0.484 31.949 31.700 -0.392 0.000 0.898 358 R N 0.776 120.905 120.500 -0.619 0.000 2.740 358 R HA 0.724 5.067 4.340 0.005 0.000 0.273 358 R C -1.444 174.564 176.300 -0.487 0.000 0.998 358 R CA -0.791 55.076 56.100 -0.389 0.000 0.900 358 R CB 1.239 31.476 30.300 -0.106 0.000 1.223 358 R HN 0.176 nan 8.270 nan 0.000 0.466 359 F N 1.150 121.240 119.950 0.232 0.000 2.507 359 F HA 0.577 5.107 4.527 0.005 0.000 0.325 359 F C 0.337 176.260 175.800 0.205 0.000 1.116 359 F CA -0.829 57.314 58.000 0.238 0.000 0.930 359 F CB 2.056 41.106 39.000 0.083 0.000 1.146 359 F HN 0.598 nan 8.300 nan 0.000 0.447 360 R N 0.301 120.949 120.500 0.247 0.000 2.950 360 R HA 0.893 5.236 4.340 0.005 0.000 0.253 360 R C 0.294 176.563 176.300 -0.053 0.000 1.168 360 R CA -0.617 55.453 56.100 -0.049 0.000 1.014 360 R CB 1.628 31.618 30.300 -0.516 0.000 1.228 360 R HN 0.900 nan 8.270 nan 0.000 0.487 361 G N -0.122 108.617 108.800 -0.103 0.000 2.159 361 G HA2 -0.217 3.747 3.960 0.005 0.000 0.227 361 G HA3 -0.217 3.747 3.960 0.005 0.000 0.227 361 G C 0.459 175.337 174.900 -0.036 0.000 0.986 361 G CA 0.253 45.310 45.100 -0.072 0.000 0.651 361 G HN 0.429 nan 8.290 nan 0.000 0.523 362 L N 0.061 121.272 121.223 -0.020 0.000 2.201 362 L HA -0.012 4.332 4.340 0.005 0.000 0.212 362 L C 2.850 179.708 176.870 -0.020 0.000 1.105 362 L CA 1.073 55.907 54.840 -0.011 0.000 0.775 362 L CB -0.572 41.491 42.059 0.007 0.000 0.913 362 L HN 0.234 nan 8.230 nan 0.000 0.440 363 V N 0.293 120.191 119.914 -0.027 0.000 2.295 363 V HA -0.301 3.822 4.120 0.005 0.000 0.246 363 V C 2.516 178.593 176.094 -0.029 0.000 1.049 363 V CA 1.892 64.177 62.300 -0.026 0.000 1.024 363 V CB -0.443 31.361 31.823 -0.031 0.000 0.648 363 V HN 0.430 nan 8.190 nan 0.000 0.447 364 K N -0.054 120.324 120.400 -0.035 0.000 2.062 364 K HA -0.028 4.296 4.320 0.005 0.000 0.205 364 K C 2.303 178.880 176.600 -0.038 0.000 1.051 364 K CA 1.327 57.593 56.287 -0.036 0.000 0.941 364 K CB -0.391 32.085 32.500 -0.039 0.000 0.719 364 K HN 0.452 nan 8.250 nan 0.000 0.440 365 A N 1.271 124.069 122.820 -0.036 0.000 1.898 365 A HA -0.080 4.244 4.320 0.005 0.000 0.216 365 A C 1.865 179.423 177.584 -0.044 0.000 1.181 365 A CA 1.161 53.173 52.037 -0.041 0.000 0.620 365 A CB -0.460 18.519 19.000 -0.035 0.000 0.819 365 A HN 0.171 nan 8.150 nan 0.000 0.442 366 L N -0.318 120.885 121.223 -0.032 0.000 2.612 366 L HA 0.093 4.437 4.340 0.005 0.000 0.230 366 L C 1.647 178.504 176.870 -0.023 0.000 1.140 366 L CA 0.239 55.064 54.840 -0.025 0.000 0.896 366 L CB 0.039 42.091 42.059 -0.013 0.000 1.065 366 L HN 0.235 nan 8.230 nan 0.000 0.447 367 S N -0.831 114.851 115.700 -0.030 0.000 2.517 367 S HA 0.088 4.561 4.470 0.005 0.000 0.214 367 S C 0.813 175.389 174.600 -0.041 0.000 0.991 367 S CA -0.221 57.962 58.200 -0.028 0.000 0.906 367 S CB 0.414 63.598 63.200 -0.026 0.000 0.789 367 S HN 0.045 nan 8.310 nan 0.000 0.513 368 V N 5.644 125.523 119.914 -0.059 0.000 2.479 368 V HA 0.154 4.278 4.120 0.005 0.000 0.281 368 V C -1.894 174.134 176.094 -0.110 0.000 1.031 368 V CA -1.552 60.696 62.300 -0.086 0.000 1.038 368 V CB 0.051 31.811 31.823 -0.105 0.000 0.981 368 V HN 0.244 nan 8.190 nan 0.000 0.478 369 P HA 0.196 nan 4.420 nan 0.000 0.274 369 P C -0.097 177.052 177.300 -0.252 0.000 1.231 369 P CA -0.206 62.826 63.100 -0.114 0.000 0.790 369 P CB 0.394 32.055 31.700 -0.065 0.000 0.951 370 N N -1.717 116.806 118.700 -0.295 0.000 2.754 370 N HA -0.151 4.592 4.740 0.005 0.000 0.248 370 N C -0.259 174.283 175.510 -1.613 0.000 1.093 370 N CA 1.552 54.096 53.050 -0.845 0.000 0.699 370 N CB -1.940 36.135 38.487 -0.686 0.000 1.016 370 N HN 0.786 nan 8.380 nan 0.000 0.552 371 A N -1.875 120.347 122.820 -0.997 0.000 2.602 371 A HA 0.875 5.198 4.320 0.005 0.000 0.290 371 A C -0.115 177.345 177.584 -0.207 0.000 1.114 371 A CA 0.261 51.836 52.037 -0.770 0.000 0.683 371 A CB 2.263 21.017 19.000 -0.409 0.000 1.281 371 A HN 0.233 nan 8.150 nan 0.000 0.416 372 T N -1.449 113.107 114.554 0.004 0.000 2.661 372 T HA 0.652 5.005 4.350 0.005 0.000 0.305 372 T C -1.582 173.151 174.700 0.054 0.000 1.441 372 T CA 0.369 62.523 62.100 0.091 0.000 0.999 372 T CB 1.070 70.069 68.868 0.219 0.000 1.650 372 T HN 2.193 nan 8.240 nan 0.000 0.489 373 V N 0.240 120.164 119.914 0.017 0.000 3.040 373 V HA 0.994 5.117 4.120 0.005 0.000 0.312 373 V C -1.274 174.788 176.094 -0.053 0.000 1.115 373 V CA -1.089 61.186 62.300 -0.042 0.000 0.998 373 V CB 1.937 33.687 31.823 -0.122 0.000 1.042 373 V HN 0.858 nan 8.190 nan 0.000 0.433 374 R N 1.834 122.274 120.500 -0.100 0.000 2.513 374 R HA 0.806 5.150 4.340 0.005 0.000 0.301 374 R C -1.266 174.843 176.300 -0.319 0.000 0.968 374 R CA -0.405 55.643 56.100 -0.087 0.000 0.872 374 R CB 1.816 32.164 30.300 0.081 0.000 1.177 374 R HN 0.876 nan 8.270 nan 0.000 0.444 375 L N 4.193 125.231 121.223 -0.308 0.000 2.333 375 L HA 0.430 4.774 4.340 0.005 0.000 0.280 375 L C 0.045 176.815 176.870 -0.167 0.000 1.004 375 L CA -0.564 53.967 54.840 -0.515 0.000 0.820 375 L CB 1.182 42.886 42.059 -0.591 0.000 1.247 375 L HN 0.629 nan 8.230 nan 0.000 0.416 376 F N 1.138 121.022 119.950 -0.110 0.000 2.661 376 F HA 0.147 4.677 4.527 0.006 0.000 0.298 376 F C 1.874 177.657 175.800 -0.028 0.000 1.137 376 F CA 0.294 58.256 58.000 -0.063 0.000 1.454 376 F CB -0.526 38.445 39.000 -0.048 0.000 1.103 376 F HN 0.776 nan 8.300 nan 0.000 0.577 377 G N 0.300 109.195 108.800 0.159 0.000 2.141 377 G HA2 -0.304 3.659 3.960 0.005 0.000 0.242 377 G HA3 -0.304 3.659 3.960 0.005 0.000 0.242 377 G C 0.390 175.359 174.900 0.116 0.000 0.982 377 G CA -0.287 44.884 45.100 0.118 0.000 0.662 377 G HN 0.342 nan 8.290 nan 0.000 0.527 378 K N 0.849 121.333 120.400 0.141 0.000 2.416 378 K HA 0.294 4.618 4.320 0.005 0.000 0.283 378 K C -1.092 175.496 176.600 -0.019 0.000 1.037 378 K CA -0.876 55.471 56.287 0.100 0.000 0.995 378 K CB 1.346 33.893 32.500 0.077 0.000 0.938 378 K HN 0.060 nan 8.250 nan 0.000 0.475 379 P HA -0.116 nan 4.420 nan 0.000 0.229 379 P C -0.368 176.509 177.300 -0.705 0.000 1.160 379 P CA 1.041 63.946 63.100 -0.325 0.000 0.777 379 P CB 0.363 31.919 31.700 -0.240 0.000 0.814 380 E N -0.655 119.254 120.200 -0.486 0.000 2.356 380 E HA 0.615 4.968 4.350 0.005 0.000 0.275 380 E C -1.649 174.798 176.600 -0.255 0.000 0.904 380 E CA -1.138 54.993 56.400 -0.448 0.000 0.757 380 E CB 2.085 31.573 29.700 -0.354 0.000 1.232 380 E HN -0.113 nan 8.360 nan 0.000 0.442 381 A N 2.374 125.073 122.820 -0.201 0.000 2.337 381 A HA 0.710 5.033 4.320 0.005 0.000 0.331 381 A C -1.566 175.954 177.584 -0.107 0.000 1.137 381 A CA -0.555 51.355 52.037 -0.212 0.000 0.807 381 A CB 0.541 19.421 19.000 -0.200 0.000 1.250 381 A HN 0.580 nan 8.150 nan 0.000 0.468 382 Y N -0.712 119.541 120.300 -0.079 0.000 2.576 382 Y HA 0.652 5.206 4.550 0.006 0.000 0.346 382 Y C -0.513 175.354 175.900 -0.054 0.000 1.018 382 Y CA -1.973 56.086 58.100 -0.067 0.000 1.050 382 Y CB 0.302 38.724 38.460 -0.064 0.000 1.280 382 Y HN 0.374 nan 8.280 nan 0.000 0.474 383 V N 2.977 123.026 119.914 0.225 0.000 2.557 383 V HA 0.319 4.442 4.120 0.005 0.000 0.301 383 V C 1.180 177.406 176.094 0.221 0.000 1.026 383 V CA 1.818 64.192 62.300 0.123 0.000 1.137 383 V CB 0.045 31.908 31.823 0.067 0.000 0.917 383 V HN 1.444 nan 8.190 nan 0.000 0.484 384 G N 4.136 112.991 108.800 0.091 0.000 2.195 384 G HA2 -0.271 3.692 3.960 0.005 0.000 0.246 384 G HA3 -0.271 3.692 3.960 0.005 0.000 0.246 384 G C 0.477 175.390 174.900 0.021 0.000 0.984 384 G CA 0.273 45.441 45.100 0.113 0.000 0.633 384 G HN 0.726 nan 8.290 nan 0.000 0.525 385 R N 0.875 121.184 120.500 -0.319 0.000 2.491 385 R HA 0.426 4.769 4.340 0.005 0.000 0.283 385 R C 0.673 176.840 176.300 -0.222 0.000 1.072 385 R CA -0.480 55.240 56.100 -0.633 0.000 1.048 385 R CB 0.272 29.769 30.300 -1.338 0.000 0.983 385 R HN 0.304 nan 8.270 nan 0.000 0.450 386 R N 4.911 125.366 120.500 -0.074 0.000 2.267 386 R HA 0.087 4.431 4.340 0.005 0.000 0.319 386 R C 0.470 176.831 176.300 0.102 0.000 1.067 386 R CA -0.082 56.044 56.100 0.043 0.000 0.936 386 R CB 0.473 30.870 30.300 0.161 0.000 1.006 386 R HN 0.706 nan 8.270 nan 0.000 0.452 387 L N 3.218 124.431 121.223 -0.015 0.000 2.590 387 L HA 0.374 4.717 4.340 0.005 0.000 0.227 387 L C 0.976 177.481 176.870 -0.608 0.000 1.099 387 L CA 0.197 55.007 54.840 -0.050 0.000 0.872 387 L CB 0.711 42.860 42.059 0.150 0.000 1.088 387 L HN 0.867 nan 8.230 nan 0.000 0.479 388 G N 0.645 108.881 108.800 -0.940 0.000 2.428 388 G HA2 0.507 4.470 3.960 0.005 0.000 0.304 388 G HA3 0.507 4.470 3.960 0.005 0.000 0.304 388 G C -1.854 172.579 174.900 -0.778 0.000 1.303 388 G CA -0.468 43.691 45.100 -1.569 0.000 0.825 388 G HN -0.004 nan 8.290 nan 0.000 0.484 389 I N -2.985 117.302 120.570 -0.472 0.000 2.913 389 I HA 0.860 5.034 4.170 0.005 0.000 0.302 389 I C -0.106 175.970 176.117 -0.068 0.000 1.246 389 I CA -1.469 59.763 61.300 -0.113 0.000 1.010 389 I CB 2.164 40.232 38.000 0.112 0.000 1.259 389 I HN 0.959 nan 8.210 nan 0.000 0.434 390 A N 5.530 128.346 122.820 -0.007 0.000 2.306 390 A HA 0.867 5.191 4.320 0.005 0.000 0.314 390 A C -0.837 176.795 177.584 0.081 0.000 1.164 390 A CA -0.548 51.494 52.037 0.008 0.000 0.822 390 A CB 0.999 19.988 19.000 -0.018 0.000 1.130 390 A HN 0.747 nan 8.150 nan 0.000 0.496 391 L N 1.374 122.663 121.223 0.110 0.000 2.365 391 L HA 0.781 5.124 4.340 0.005 0.000 0.273 391 L C 0.074 177.030 176.870 0.144 0.000 1.000 391 L CA -0.419 54.548 54.840 0.212 0.000 0.819 391 L CB 2.108 44.369 42.059 0.337 0.000 1.284 391 L HN 0.881 nan 8.230 nan 0.000 0.418 392 A N 2.623 125.528 122.820 0.141 0.000 2.549 392 A HA 0.811 5.135 4.320 0.005 0.000 0.297 392 A C -2.114 175.527 177.584 0.096 0.000 1.061 392 A CA -0.476 51.453 52.037 -0.179 0.000 0.690 392 A CB 1.260 20.145 19.000 -0.192 0.000 1.287 392 A HN 0.729 nan 8.150 nan 0.000 0.402 393 W N 0.258 121.595 121.300 0.060 0.000 2.962 393 W HA 0.852 5.515 4.660 0.005 0.000 0.341 393 W C -0.927 175.625 176.519 0.054 0.000 1.155 393 W CA -0.557 56.828 57.345 0.068 0.000 1.165 393 W CB 1.290 30.791 29.460 0.069 0.000 1.435 393 W HN 0.847 nan 8.180 nan 0.000 0.546 394 D N -0.483 120.054 120.400 0.227 0.000 2.728 394 D HA 0.151 4.794 4.640 0.005 0.000 0.249 394 D C 0.376 176.759 176.300 0.137 0.000 1.225 394 D CA -0.728 53.347 54.000 0.126 0.000 0.748 394 D CB 1.727 42.548 40.800 0.035 0.000 1.326 394 D HN 0.452 nan 8.370 nan 0.000 0.426 395 K N -0.064 120.400 120.400 0.106 0.000 2.209 395 K HA -0.063 4.261 4.320 0.005 0.000 0.204 395 K C 0.020 176.666 176.600 0.076 0.000 1.048 395 K CA 0.807 57.149 56.287 0.090 0.000 0.940 395 K CB 0.060 32.602 32.500 0.069 0.000 0.729 395 K HN 0.282 nan 8.250 nan 0.000 0.451 396 D N 0.417 120.853 120.400 0.061 0.000 2.392 396 D HA 0.010 4.654 4.640 0.005 0.000 0.228 396 D C 0.656 176.984 176.300 0.047 0.000 1.074 396 D CA -0.220 53.807 54.000 0.045 0.000 0.838 396 D CB 1.840 42.652 40.800 0.020 0.000 1.067 396 D HN -0.239 nan 8.370 nan 0.000 0.511 397 V N 4.554 124.506 119.914 0.063 0.000 2.469 397 V HA -0.213 3.910 4.120 0.005 0.000 0.251 397 V C 1.723 177.807 176.094 -0.016 0.000 1.064 397 V CA 2.023 64.367 62.300 0.073 0.000 1.066 397 V CB -0.140 31.761 31.823 0.131 0.000 0.667 397 V HN 0.565 nan 8.190 nan 0.000 0.461 398 E N -0.728 119.438 120.200 -0.057 0.000 2.152 398 E HA -0.131 4.222 4.350 0.005 0.000 0.192 398 E C 2.189 178.743 176.600 -0.076 0.000 0.983 398 E CA 1.280 57.612 56.400 -0.113 0.000 0.818 398 E CB -0.075 29.564 29.700 -0.101 0.000 0.758 398 E HN 0.566 nan 8.360 nan 0.000 0.467 399 V N 1.470 121.359 119.914 -0.041 0.000 2.358 399 V HA -0.237 3.886 4.120 0.005 0.000 0.246 399 V C 2.358 178.428 176.094 -0.040 0.000 1.047 399 V CA 1.817 64.094 62.300 -0.039 0.000 1.035 399 V CB -0.617 31.190 31.823 -0.027 0.000 0.658 399 V HN 0.296 nan 8.190 nan 0.000 0.452 400 A N -0.087 122.727 122.820 -0.010 0.000 1.902 400 A HA -0.246 4.078 4.320 0.005 0.000 0.217 400 A C 2.267 179.865 177.584 0.023 0.000 1.181 400 A CA 2.015 54.058 52.037 0.010 0.000 0.623 400 A CB -0.433 18.623 19.000 0.092 0.000 0.818 400 A HN 0.556 nan 8.150 nan 0.000 0.443 401 K N -0.599 119.807 120.400 0.010 0.000 2.032 401 K HA -0.147 4.176 4.320 0.005 0.000 0.209 401 K C 2.323 178.921 176.600 -0.002 0.000 1.048 401 K CA 1.677 57.971 56.287 0.012 0.000 0.927 401 K CB -0.220 32.176 32.500 -0.173 0.000 0.712 401 K HN 0.374 nan 8.250 nan 0.000 0.441 402 R N 0.915 121.386 120.500 -0.048 0.000 2.092 402 R HA -0.108 4.235 4.340 0.005 0.000 0.231 402 R C 2.352 178.610 176.300 -0.070 0.000 1.119 402 R CA 1.280 57.347 56.100 -0.055 0.000 0.970 402 R CB -0.093 30.171 30.300 -0.059 0.000 0.864 402 R HN 0.142 nan 8.270 nan 0.000 0.440 403 K N 0.581 120.937 120.400 -0.072 0.000 2.057 403 K HA -0.089 4.235 4.320 0.005 0.000 0.206 403 K C 2.035 178.572 176.600 -0.106 0.000 1.050 403 K CA 1.300 57.526 56.287 -0.100 0.000 0.935 403 K CB -0.067 32.356 32.500 -0.128 0.000 0.715 403 K HN 0.125 nan 8.250 nan 0.000 0.439 404 A N 1.364 124.149 122.820 -0.058 0.000 1.902 404 A HA -0.239 4.084 4.320 0.005 0.000 0.217 404 A C 2.036 179.559 177.584 -0.102 0.000 1.181 404 A CA 1.899 53.922 52.037 -0.024 0.000 0.623 404 A CB -0.642 18.415 19.000 0.095 0.000 0.818 404 A HN 0.602 nan 8.150 nan 0.000 0.443 405 E N -0.696 119.414 120.200 -0.151 0.000 2.051 405 E HA -0.249 4.104 4.350 0.005 0.000 0.192 405 E C 2.049 178.285 176.600 -0.607 0.000 0.991 405 E CA 1.538 57.610 56.400 -0.547 0.000 0.799 405 E CB -0.228 29.273 29.700 -0.332 0.000 0.748 405 E HN 0.676 nan 8.360 nan 0.000 0.449 406 M N 0.270 119.698 119.600 -0.286 0.000 2.117 406 M HA -0.160 4.324 4.480 0.005 0.000 0.262 406 M C 2.068 178.280 176.300 -0.146 0.000 1.065 406 M CA 1.404 56.600 55.300 -0.174 0.000 1.114 406 M CB 0.035 32.575 32.600 -0.101 0.000 1.361 406 M HN 0.077 nan 8.290 nan 0.000 0.408 407 V N 1.083 120.908 119.914 -0.148 0.000 2.295 407 V HA -0.252 3.871 4.120 0.005 0.000 0.246 407 V C 2.764 178.796 176.094 -0.103 0.000 1.049 407 V CA 1.957 64.192 62.300 -0.108 0.000 1.024 407 V CB -1.487 30.273 31.823 -0.103 0.000 0.648 407 V HN 0.678 nan 8.190 nan 0.000 0.447 408 A N -0.906 121.812 122.820 -0.170 0.000 1.902 408 A HA -0.272 4.052 4.320 0.005 0.000 0.217 408 A C 1.981 179.552 177.584 -0.022 0.000 1.181 408 A CA 2.019 53.980 52.037 -0.125 0.000 0.623 408 A CB -0.951 17.938 19.000 -0.186 0.000 0.818 408 A HN 0.744 nan 8.150 nan 0.000 0.443 409 H N -1.385 117.596 119.070 -0.150 0.000 2.545 409 H HA 0.084 4.643 4.556 0.005 0.000 0.282 409 H C 1.717 177.014 175.328 -0.052 0.000 1.020 409 H CA 0.807 56.799 56.048 -0.093 0.000 1.243 409 H CB -0.125 29.571 29.762 -0.110 0.000 1.377 409 H HN 0.445 nan 8.280 nan 0.000 0.581 410 M N 0.517 120.151 119.600 0.056 0.000 2.558 410 M HA 0.073 4.556 4.480 0.005 0.000 0.255 410 M C 0.058 176.369 176.300 0.019 0.000 1.113 410 M CA 0.593 55.904 55.300 0.017 0.000 1.097 410 M CB 0.547 33.139 32.600 -0.013 0.000 1.426 410 M HN 0.102 nan 8.290 nan 0.000 0.488 411 I N 0.784 121.383 120.570 0.049 0.000 2.353 411 I HA 0.141 4.315 4.170 0.005 0.000 0.293 411 I C -0.001 176.191 176.117 0.125 0.000 0.992 411 I CA -0.272 61.078 61.300 0.083 0.000 1.268 411 I CB 1.109 39.167 38.000 0.096 0.000 1.387 411 I HN 0.081 nan 8.210 nan 0.000 0.478 412 E N 6.751 127.030 120.200 0.132 0.000 2.221 412 E HA 0.711 5.064 4.350 0.005 0.000 0.268 412 E C -1.241 175.579 176.600 0.368 0.000 0.933 412 E CA -0.829 55.691 56.400 0.200 0.000 0.809 412 E CB 2.587 32.353 29.700 0.110 0.000 1.190 412 E HN 0.395 nan 8.360 nan 0.000 0.406 413 L N 1.175 122.618 121.223 0.367 0.000 2.371 413 L HA 0.715 5.058 4.340 0.005 0.000 0.262 413 L C -0.266 176.620 176.870 0.027 0.000 1.006 413 L CA -1.149 53.798 54.840 0.179 0.000 0.818 413 L CB 1.828 43.863 42.059 -0.041 0.000 1.354 413 L HN 0.578 nan 8.230 nan 0.000 0.415 414 R N -0.623 119.618 120.500 -0.430 0.000 2.795 414 R HA 0.856 5.200 4.340 0.005 0.000 0.268 414 R C -1.045 174.941 176.300 -0.524 0.000 1.041 414 R CA -0.599 55.149 56.100 -0.587 0.000 0.927 414 R CB 1.946 31.510 30.300 -1.226 0.000 1.235 414 R HN 0.705 nan 8.270 nan 0.000 0.463 415 T N -2.602 111.718 114.554 -0.391 0.000 2.807 415 T HA 0.332 4.686 4.350 0.005 0.000 0.277 415 T C 0.834 175.389 174.700 -0.241 0.000 1.006 415 T CA -0.928 61.003 62.100 -0.283 0.000 1.006 415 T CB 1.643 70.399 68.868 -0.186 0.000 1.274 415 T HN 0.780 nan 8.240 nan 0.000 0.569 416 R N 0.383 120.801 120.500 -0.137 0.000 2.127 416 R HA -0.061 4.282 4.340 0.005 0.000 0.238 416 R C 1.266 177.509 176.300 -0.095 0.000 1.134 416 R CA 1.800 57.843 56.100 -0.094 0.000 0.975 416 R CB -0.376 29.916 30.300 -0.013 0.000 0.865 416 R HN 0.727 nan 8.270 nan 0.000 0.447 417 S N -0.527 115.122 115.700 -0.086 0.000 2.592 417 S HA 0.249 4.722 4.470 0.005 0.000 0.243 417 S C -0.434 174.118 174.600 -0.080 0.000 1.160 417 S CA -0.300 57.858 58.200 -0.070 0.000 1.145 417 S CB 0.676 63.852 63.200 -0.040 0.000 0.909 417 S HN 0.298 nan 8.310 nan 0.000 0.487 418 S N -0.094 115.532 115.700 -0.123 0.000 2.671 418 S HA 0.688 5.162 4.470 0.005 0.000 0.277 418 S C -1.708 172.812 174.600 -0.134 0.000 1.165 418 S CA -0.747 57.395 58.200 -0.097 0.000 0.822 418 S CB 1.426 64.559 63.200 -0.112 0.000 1.150 418 S HN 0.162 nan 8.310 nan 0.000 0.479 419 D N -0.235 120.156 120.400 -0.015 0.000 2.437 419 D HA 0.389 5.032 4.640 0.005 0.000 0.259 419 D C -0.757 175.543 176.300 -0.000 0.000 1.118 419 D CA -0.347 53.624 54.000 -0.048 0.000 1.017 419 D CB 0.429 41.244 40.800 0.025 0.000 1.120 419 D HN 0.632 nan 8.370 nan 0.000 0.541 420 W N 0.073 121.375 121.300 0.004 0.000 2.190 420 W HA 0.233 4.897 4.660 0.006 0.000 0.330 420 W C 0.389 176.852 176.519 -0.094 0.000 1.299 420 W CA 0.239 57.585 57.345 0.001 0.000 1.215 420 W CB 0.321 29.757 29.460 -0.039 0.000 1.147 420 W HN 0.168 nan 8.180 nan 0.000 0.563 421 H N 0.327 119.538 119.070 0.234 0.000 2.771 421 H HA 0.167 4.727 4.556 0.006 0.000 0.361 421 H C -0.443 174.957 175.328 0.119 0.000 1.108 421 H CA -0.973 55.150 56.048 0.126 0.000 1.201 421 H CB 1.199 30.999 29.762 0.063 0.000 1.681 421 H HN 0.307 nan 8.280 nan 0.000 0.534 422 D N 1.385 121.882 120.400 0.161 0.000 2.360 422 D HA 0.329 4.972 4.640 0.005 0.000 0.242 422 D C -0.261 176.106 176.300 0.111 0.000 1.184 422 D CA -0.323 53.738 54.000 0.102 0.000 0.930 422 D CB 0.757 41.575 40.800 0.030 0.000 1.161 422 D HN 0.626 nan 8.370 nan 0.000 0.447 423 Q N 0.000 119.857 119.800 0.095 0.000 2.315 423 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 423 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 423 Q CB 0.000 28.807 28.738 0.115 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481