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 1ura_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGNGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.434 176.300 0.224 0.000 1.140 4 M CA 0.000 55.338 55.300 0.063 0.000 0.988 4 M CB 0.000 32.540 32.600 -0.101 0.000 1.302 5 P HA 0.548 nan 4.420 nan 0.000 0.284 5 P C -0.887 176.536 177.300 0.204 0.000 1.258 5 P CA -0.559 62.638 63.100 0.162 0.000 0.824 5 P CB 1.450 33.200 31.700 0.083 0.000 1.038 6 V N -0.113 119.832 119.914 0.052 0.000 2.713 6 V HA 0.354 4.472 4.120 -0.003 0.000 0.307 6 V C 0.073 176.189 176.094 0.037 0.000 1.052 6 V CA -1.232 61.045 62.300 -0.037 0.000 0.967 6 V CB 1.047 32.738 31.823 -0.219 0.000 1.019 6 V HN 0.195 nan 8.190 nan 0.000 0.459 7 L N 3.409 124.680 121.223 0.081 0.000 2.600 7 L HA 0.236 4.575 4.340 -0.003 0.000 0.278 7 L C 1.550 178.494 176.870 0.124 0.000 1.139 7 L CA 0.692 55.587 54.840 0.093 0.000 0.933 7 L CB -0.830 41.317 42.059 0.146 0.000 1.266 7 L HN 0.865 nan 8.230 nan 0.000 0.471 8 E N 2.067 122.286 120.200 0.032 0.000 2.077 8 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 8 E C 0.596 177.190 176.600 -0.010 0.000 0.989 8 E CA 0.942 57.365 56.400 0.038 0.000 0.800 8 E CB 0.172 29.871 29.700 -0.002 0.000 0.746 8 E HN 0.521 nan 8.360 nan 0.000 0.452 9 N N -0.709 117.826 118.700 -0.275 0.000 2.697 9 N HA 0.060 4.798 4.740 -0.003 0.000 0.271 9 N C -1.101 173.920 175.510 -0.816 0.000 1.149 9 N CA -0.170 52.504 53.050 -0.626 0.000 0.939 9 N CB 0.966 39.296 38.487 -0.262 0.000 1.534 9 N HN -0.113 nan 8.380 nan 0.000 0.556 10 R N 1.199 120.757 120.500 -1.569 0.000 2.652 10 R HA 0.335 4.674 4.340 -0.003 0.000 0.372 10 R C 0.121 176.140 176.300 -0.470 0.000 1.104 10 R CA -0.321 55.311 56.100 -0.780 0.000 1.072 10 R CB 0.512 30.521 30.300 -0.486 0.000 1.367 10 R HN 0.497 nan 8.270 nan 0.000 0.577 11 A N 0.870 123.441 122.820 -0.415 0.000 2.304 11 A HA 0.635 4.953 4.320 -0.003 0.000 0.271 11 A C 0.267 177.793 177.584 -0.098 0.000 1.091 11 A CA -0.327 51.639 52.037 -0.118 0.000 0.812 11 A CB 0.443 19.422 19.000 -0.036 0.000 1.056 11 A HN 0.350 nan 8.150 nan 0.000 0.489 12 A N 0.832 123.623 122.820 -0.049 0.000 2.566 12 A HA 0.212 4.530 4.320 -0.003 0.000 0.245 12 A C 0.975 178.529 177.584 -0.050 0.000 1.056 12 A CA -0.028 51.983 52.037 -0.044 0.000 0.757 12 A CB 0.035 19.018 19.000 -0.029 0.000 0.979 12 A HN 0.782 nan 8.150 nan 0.000 0.508 13 Q N 1.545 121.314 119.800 -0.052 0.000 2.364 13 Q HA 0.037 4.375 4.340 -0.003 0.000 0.207 13 Q C 1.089 177.068 176.000 -0.036 0.000 0.970 13 Q CA 1.361 57.135 55.803 -0.049 0.000 0.888 13 Q CB 0.038 28.746 28.738 -0.050 0.000 0.951 13 Q HN 0.985 nan 8.270 nan 0.000 0.469 14 G N -0.342 108.440 108.800 -0.030 0.000 2.899 14 G HA2 0.041 3.999 3.960 -0.003 0.000 0.137 14 G HA3 0.041 3.999 3.960 -0.003 0.000 0.137 14 G C -1.540 173.347 174.900 -0.021 0.000 1.198 14 G CA -0.489 44.597 45.100 -0.024 0.000 1.126 14 G HN 0.061 nan 8.290 nan 0.000 0.589 15 D N 0.921 121.310 120.400 -0.019 0.000 2.338 15 D HA 0.265 4.903 4.640 -0.003 0.000 0.255 15 D C 1.695 177.985 176.300 -0.016 0.000 1.237 15 D CA -0.331 53.659 54.000 -0.017 0.000 0.883 15 D CB 0.448 41.239 40.800 -0.015 0.000 1.087 15 D HN 0.265 nan 8.370 nan 0.000 0.485 16 I N 2.422 122.982 120.570 -0.017 0.000 2.530 16 I HA -0.274 3.894 4.170 -0.003 0.000 0.257 16 I C 1.844 177.953 176.117 -0.013 0.000 1.179 16 I CA 0.908 62.199 61.300 -0.016 0.000 1.440 16 I CB -0.129 37.862 38.000 -0.016 0.000 1.087 16 I HN 0.399 nan 8.210 nan 0.000 0.440 17 T N 0.387 114.933 114.554 -0.013 0.000 2.942 17 T HA 0.155 4.503 4.350 -0.003 0.000 0.265 17 T C 0.926 175.620 174.700 -0.011 0.000 1.062 17 T CA 0.699 62.792 62.100 -0.011 0.000 1.139 17 T CB -0.068 68.794 68.868 -0.011 0.000 0.883 17 T HN 0.366 nan 8.240 nan 0.000 0.468 18 A N 2.604 125.417 122.820 -0.012 0.000 2.279 18 A HA 0.577 4.896 4.320 -0.003 0.000 0.303 18 A C -2.353 175.225 177.584 -0.011 0.000 1.108 18 A CA -1.834 50.197 52.037 -0.011 0.000 0.830 18 A CB 0.132 19.125 19.000 -0.011 0.000 1.106 18 A HN 0.108 nan 8.150 nan 0.000 0.493 19 P HA 0.149 nan 4.420 nan 0.000 0.264 19 P C 0.868 178.161 177.300 -0.012 0.000 1.193 19 P CA 1.587 64.680 63.100 -0.010 0.000 0.763 19 P CB 0.645 32.339 31.700 -0.009 0.000 0.810 20 G N 2.946 111.739 108.800 -0.012 0.000 2.212 20 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.266 20 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.266 20 G C 1.163 176.052 174.900 -0.018 0.000 0.978 20 G CA 0.376 45.467 45.100 -0.015 0.000 0.632 20 G HN 0.751 nan 8.290 nan 0.000 0.537 21 G N 0.277 109.067 108.800 -0.017 0.000 2.484 21 G HA2 0.312 4.271 3.960 -0.003 0.000 0.218 21 G HA3 0.312 4.271 3.960 -0.003 0.000 0.218 21 G C 1.659 176.546 174.900 -0.021 0.000 1.130 21 G CA 1.981 47.070 45.100 -0.019 0.000 0.784 21 G HN 1.570 nan 8.290 nan 0.000 0.543 22 A N -0.067 122.742 122.820 -0.019 0.000 2.238 22 A HA 0.360 4.678 4.320 -0.003 0.000 0.210 22 A C 1.409 178.979 177.584 -0.023 0.000 1.179 22 A CA -0.391 51.634 52.037 -0.019 0.000 0.827 22 A CB -0.007 18.984 19.000 -0.014 0.000 0.856 22 A HN 0.279 nan 8.150 nan 0.000 0.488 23 R N -0.070 120.415 120.500 -0.025 0.000 2.698 23 R HA 0.125 4.463 4.340 -0.003 0.000 0.266 23 R C 0.582 176.856 176.300 -0.043 0.000 1.026 23 R CA 0.253 56.335 56.100 -0.029 0.000 1.102 23 R CB 0.320 30.603 30.300 -0.029 0.000 0.978 23 R HN 0.383 nan 8.270 nan 0.000 0.436 24 R N 1.578 122.049 120.500 -0.048 0.000 2.307 24 R HA 0.217 4.556 4.340 -0.003 0.000 0.200 24 R C 0.107 176.355 176.300 -0.087 0.000 0.893 24 R CA 0.144 56.198 56.100 -0.077 0.000 1.042 24 R CB 0.428 30.689 30.300 -0.065 0.000 1.059 24 R HN 0.371 nan 8.270 nan 0.000 0.530 25 L N 0.853 122.041 121.223 -0.058 0.000 2.322 25 L HA 0.276 4.614 4.340 -0.003 0.000 0.279 25 L C 1.164 178.005 176.870 -0.047 0.000 1.036 25 L CA -0.289 54.520 54.840 -0.053 0.000 0.807 25 L CB 1.898 43.936 42.059 -0.034 0.000 1.226 25 L HN 0.083 nan 8.230 nan 0.000 0.433 26 T N -2.366 112.159 114.554 -0.048 0.000 3.023 26 T HA 0.430 4.778 4.350 -0.003 0.000 0.253 26 T C 0.529 175.212 174.700 -0.029 0.000 1.038 26 T CA 0.183 62.259 62.100 -0.040 0.000 0.962 26 T CB 0.643 69.484 68.868 -0.045 0.000 1.018 26 T HN 0.770 nan 8.240 nan 0.000 0.521 27 G N 0.379 109.163 108.800 -0.027 0.000 2.430 27 G HA2 0.419 4.377 3.960 -0.003 0.000 0.300 27 G HA3 0.419 4.377 3.960 -0.003 0.000 0.300 27 G C -2.120 172.771 174.900 -0.016 0.000 1.330 27 G CA -0.854 44.234 45.100 -0.019 0.000 0.813 27 G HN 0.177 nan 8.290 nan 0.000 0.487 28 D N -0.475 119.918 120.400 -0.012 0.000 2.455 28 D HA 0.300 4.938 4.640 -0.003 0.000 0.241 28 D C 1.174 177.469 176.300 -0.008 0.000 1.138 28 D CA 0.135 54.130 54.000 -0.009 0.000 0.877 28 D CB 0.906 41.702 40.800 -0.007 0.000 1.187 28 D HN 0.191 nan 8.370 nan 0.000 0.451 29 Q N 1.980 121.777 119.800 -0.005 0.000 2.356 29 Q HA -0.000 4.338 4.340 -0.003 0.000 0.205 29 Q C 1.667 177.668 176.000 0.001 0.000 0.901 29 Q CA 0.259 56.061 55.803 -0.002 0.000 0.938 29 Q CB 0.290 29.028 28.738 0.001 0.000 1.081 29 Q HN 0.592 nan 8.270 nan 0.000 0.517 30 T N 1.588 116.142 114.554 -0.000 0.000 2.624 30 T HA -0.236 4.112 4.350 -0.003 0.000 0.268 30 T C 1.886 176.586 174.700 -0.001 0.000 1.041 30 T CA 1.944 64.044 62.100 -0.000 0.000 1.159 30 T CB -0.196 68.671 68.868 -0.002 0.000 0.863 30 T HN 0.435 nan 8.240 nan 0.000 0.434 31 A N 1.495 124.314 122.820 -0.002 0.000 1.883 31 A HA 0.112 4.431 4.320 -0.003 0.000 0.217 31 A C 2.701 180.285 177.584 0.001 0.000 1.186 31 A CA 2.056 54.092 52.037 -0.002 0.000 0.624 31 A CB -1.255 17.744 19.000 -0.002 0.000 0.822 31 A HN 0.542 nan 8.150 nan 0.000 0.444 32 A N -0.283 122.540 122.820 0.005 0.000 1.883 32 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 32 A C 2.206 179.799 177.584 0.015 0.000 1.186 32 A CA 1.631 53.675 52.037 0.012 0.000 0.624 32 A CB -0.652 18.357 19.000 0.014 0.000 0.822 32 A HN 0.483 nan 8.150 nan 0.000 0.444 33 L N -1.301 119.928 121.223 0.011 0.000 2.046 33 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 33 L C 2.922 179.790 176.870 -0.003 0.000 1.077 33 L CA 1.421 56.266 54.840 0.008 0.000 0.747 33 L CB -0.505 41.559 42.059 0.007 0.000 0.896 33 L HN 0.412 nan 8.230 nan 0.000 0.432 34 R N -0.012 120.485 120.500 -0.006 0.000 2.091 34 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 34 R C 1.681 177.970 176.300 -0.019 0.000 1.136 34 R CA 1.601 57.693 56.100 -0.013 0.000 0.959 34 R CB -0.351 29.942 30.300 -0.011 0.000 0.856 34 R HN 0.394 nan 8.270 nan 0.000 0.437 35 D N -0.240 120.153 120.400 -0.012 0.000 2.348 35 D HA -0.037 4.602 4.640 -0.003 0.000 0.216 35 D C 1.210 177.496 176.300 -0.024 0.000 0.970 35 D CA 0.887 54.879 54.000 -0.014 0.000 0.889 35 D CB 0.145 40.945 40.800 0.000 0.000 0.912 35 D HN 0.086 nan 8.370 nan 0.000 0.524 36 S N -0.085 115.602 115.700 -0.022 0.000 2.524 36 S HA 0.056 4.525 4.470 -0.003 0.000 0.216 36 S C 0.527 175.080 174.600 -0.078 0.000 0.987 36 S CA -0.236 57.940 58.200 -0.040 0.000 0.909 36 S CB 0.607 63.807 63.200 0.001 0.000 0.781 36 S HN 0.050 nan 8.310 nan 0.000 0.521 37 L N 1.977 123.161 121.223 -0.066 0.000 2.264 37 L HA 0.588 4.926 4.340 -0.003 0.000 0.289 37 L C 0.098 176.908 176.870 -0.100 0.000 1.044 37 L CA -0.105 54.687 54.840 -0.080 0.000 0.807 37 L CB 0.993 43.017 42.059 -0.058 0.000 1.192 37 L HN -0.044 nan 8.230 nan 0.000 0.425 38 S N 1.097 116.716 115.700 -0.136 0.000 2.566 38 S HA 0.448 4.916 4.470 -0.003 0.000 0.273 38 S C -0.289 174.158 174.600 -0.255 0.000 1.157 38 S CA -0.669 57.438 58.200 -0.156 0.000 0.938 38 S CB 1.021 64.139 63.200 -0.136 0.000 1.087 38 S HN 0.677 nan 8.310 nan 0.000 0.474 39 D N 2.533 122.769 120.400 -0.273 0.000 2.369 39 D HA 0.110 4.748 4.640 -0.003 0.000 0.211 39 D C 0.562 176.647 176.300 -0.359 0.000 1.077 39 D CA -0.205 53.511 54.000 -0.473 0.000 0.842 39 D CB -0.134 40.499 40.800 -0.279 0.000 0.947 39 D HN 0.671 nan 8.370 nan 0.000 0.509 40 K N 0.435 120.736 120.400 -0.165 0.000 2.336 40 K HA 0.236 4.554 4.320 -0.003 0.000 0.262 40 K C -2.466 174.210 176.600 0.127 0.000 0.992 40 K CA -1.275 54.997 56.287 -0.024 0.000 0.927 40 K CB -0.132 32.350 32.500 -0.030 0.000 0.956 40 K HN -0.181 nan 8.250 nan 0.000 0.495 41 P HA -0.019 nan 4.420 nan 0.000 0.269 41 P C -1.211 176.131 177.300 0.069 0.000 1.209 41 P CA -0.028 63.154 63.100 0.136 0.000 0.776 41 P CB 0.927 32.657 31.700 0.049 0.000 0.876 42 A N 2.908 125.736 122.820 0.013 0.000 2.290 42 A HA 0.267 4.585 4.320 -0.003 0.000 0.310 42 A C 1.200 178.748 177.584 -0.060 0.000 1.202 42 A CA -0.412 51.609 52.037 -0.027 0.000 0.837 42 A CB 0.340 19.310 19.000 -0.050 0.000 1.139 42 A HN 0.578 nan 8.150 nan 0.000 0.509 43 K N 1.779 122.140 120.400 -0.065 0.000 2.186 43 K HA 0.015 4.334 4.320 -0.003 0.000 0.202 43 K C -0.001 176.512 176.600 -0.145 0.000 1.052 43 K CA 0.887 57.131 56.287 -0.070 0.000 0.965 43 K CB 0.025 32.500 32.500 -0.040 0.000 0.746 43 K HN 0.815 nan 8.250 nan 0.000 0.457 44 N N -0.001 118.565 118.700 -0.225 0.000 2.321 44 N HA 0.367 5.105 4.740 -0.003 0.000 0.290 44 N C -1.181 174.146 175.510 -0.306 0.000 1.212 44 N CA -0.550 52.216 53.050 -0.474 0.000 0.767 44 N CB 2.104 40.027 38.487 -0.940 0.000 1.494 44 N HN -0.056 nan 8.380 nan 0.000 0.479 45 I N 1.478 121.861 120.570 -0.312 0.000 2.571 45 I HA 0.419 4.587 4.170 -0.003 0.000 0.289 45 I C -0.877 175.121 176.117 -0.198 0.000 1.115 45 I CA -0.504 60.713 61.300 -0.138 0.000 1.045 45 I CB 2.183 40.208 38.000 0.041 0.000 1.238 45 I HN 0.285 nan 8.210 nan 0.000 0.424 46 I N 6.817 127.314 120.570 -0.122 0.000 2.382 46 I HA 0.396 4.565 4.170 -0.003 0.000 0.286 46 I C -0.740 175.288 176.117 -0.148 0.000 1.002 46 I CA -0.534 60.694 61.300 -0.120 0.000 1.135 46 I CB 2.084 40.090 38.000 0.010 0.000 1.288 46 I HN 0.340 nan 8.210 nan 0.000 0.448 47 L N 7.115 128.196 121.223 -0.236 0.000 2.298 47 L HA 0.477 4.815 4.340 -0.003 0.000 0.284 47 L C -1.115 175.637 176.870 -0.197 0.000 1.013 47 L CA -0.789 53.927 54.840 -0.207 0.000 0.824 47 L CB 1.123 43.059 42.059 -0.206 0.000 1.221 47 L HN 0.428 nan 8.230 nan 0.000 0.418 48 L N 6.318 127.431 121.223 -0.183 0.000 2.272 48 L HA 0.456 4.794 4.340 -0.003 0.000 0.289 48 L C -0.028 176.718 176.870 -0.207 0.000 1.032 48 L CA -0.358 54.380 54.840 -0.169 0.000 0.810 48 L CB 1.503 43.473 42.059 -0.148 0.000 1.205 48 L HN 0.452 nan 8.230 nan 0.000 0.422 49 I N 2.849 123.308 120.570 -0.185 0.000 2.362 49 I HA 0.329 4.497 4.170 -0.003 0.000 0.289 49 I C 0.789 176.825 176.117 -0.136 0.000 0.994 49 I CA -0.283 60.898 61.300 -0.198 0.000 1.158 49 I CB 1.721 39.616 38.000 -0.176 0.000 1.315 49 I HN 0.580 nan 8.210 nan 0.000 0.451 50 G N 5.742 114.452 108.800 -0.150 0.000 2.475 50 G HA2 0.071 4.030 3.960 -0.003 0.000 0.322 50 G HA3 0.071 4.030 3.960 -0.003 0.000 0.322 50 G C 0.189 175.013 174.900 -0.127 0.000 1.044 50 G CA -0.436 44.584 45.100 -0.134 0.000 1.047 50 G HN 0.629 nan 8.290 nan 0.000 0.436 51 N N 1.795 120.442 118.700 -0.090 0.000 2.434 51 N HA 0.150 4.888 4.740 -0.003 0.000 0.268 51 N C 1.454 176.874 175.510 -0.149 0.000 1.256 51 N CA 1.476 54.462 53.050 -0.107 0.000 0.914 51 N CB 0.708 39.196 38.487 0.002 0.000 1.088 51 N HN 0.897 nan 8.380 nan 0.000 0.478 52 G N 3.740 112.318 108.800 -0.370 0.000 2.162 52 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 52 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 52 G C 0.467 175.327 174.900 -0.067 0.000 0.976 52 G CA 0.266 45.238 45.100 -0.213 0.000 0.655 52 G HN 0.632 nan 8.290 nan 0.000 0.533 53 M N 2.185 121.717 119.600 -0.114 0.000 3.237 53 M HA 0.452 4.930 4.480 -0.003 0.000 0.266 53 M C 1.107 177.383 176.300 -0.040 0.000 1.456 53 M CA 0.545 55.803 55.300 -0.070 0.000 1.593 53 M CB -0.684 31.855 32.600 -0.101 0.000 1.129 53 M HN 0.282 nan 8.290 nan 0.000 0.547 54 G N 1.873 110.678 108.800 0.008 0.000 2.563 54 G HA2 0.109 4.067 3.960 -0.003 0.000 0.283 54 G HA3 0.109 4.067 3.960 -0.003 0.000 0.283 54 G C -0.055 174.872 174.900 0.044 0.000 1.309 54 G CA -0.451 44.675 45.100 0.043 0.000 1.022 54 G HN 0.697 nan 8.290 nan 0.000 0.501 55 D N -0.613 119.823 120.400 0.060 0.000 2.149 55 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 55 D C 2.702 179.034 176.300 0.054 0.000 0.990 55 D CA 1.804 55.838 54.000 0.056 0.000 0.839 55 D CB 0.170 41.007 40.800 0.061 0.000 0.948 55 D HN 0.244 nan 8.370 nan 0.000 0.460 56 S N 0.340 116.071 115.700 0.052 0.000 2.356 56 S HA -0.182 4.287 4.470 -0.003 0.000 0.223 56 S C 1.813 176.436 174.600 0.038 0.000 1.032 56 S CA 1.053 59.277 58.200 0.039 0.000 1.005 56 S CB -0.248 62.969 63.200 0.029 0.000 0.867 56 S HN 0.236 nan 8.310 nan 0.000 0.449 57 E N 1.277 121.499 120.200 0.038 0.000 2.085 57 E HA -0.063 4.285 4.350 -0.003 0.000 0.194 57 E C 1.936 178.572 176.600 0.060 0.000 0.994 57 E CA 0.902 57.321 56.400 0.032 0.000 0.801 57 E CB -0.396 29.310 29.700 0.010 0.000 0.743 57 E HN 0.505 nan 8.360 nan 0.000 0.453 58 I N 0.500 121.111 120.570 0.068 0.000 2.179 58 I HA -0.288 3.881 4.170 -0.003 0.000 0.242 58 I C 2.073 178.300 176.117 0.183 0.000 1.088 58 I CA 1.511 62.891 61.300 0.134 0.000 1.357 58 I CB -0.609 37.453 38.000 0.104 0.000 1.051 58 I HN 0.134 nan 8.210 nan 0.000 0.409 59 T N 0.919 115.539 114.554 0.109 0.000 2.746 59 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 59 T C 2.088 176.838 174.700 0.083 0.000 1.039 59 T CA 1.434 63.583 62.100 0.081 0.000 1.142 59 T CB -0.405 68.496 68.868 0.054 0.000 0.866 59 T HN 0.478 nan 8.240 nan 0.000 0.444 60 A N 1.628 124.499 122.820 0.085 0.000 1.877 60 A HA 0.140 4.459 4.320 -0.003 0.000 0.216 60 A C 2.689 180.364 177.584 0.152 0.000 1.186 60 A CA 1.897 53.989 52.037 0.093 0.000 0.620 60 A CB -1.208 17.827 19.000 0.059 0.000 0.822 60 A HN 0.519 nan 8.150 nan 0.000 0.443 61 A N -0.558 122.373 122.820 0.185 0.000 1.902 61 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 61 A C 2.276 180.034 177.584 0.291 0.000 1.181 61 A CA 1.725 53.935 52.037 0.290 0.000 0.623 61 A CB -0.494 18.700 19.000 0.322 0.000 0.818 61 A HN 0.554 nan 8.150 nan 0.000 0.443 62 R N -0.355 120.207 120.500 0.103 0.000 2.066 62 R HA -0.157 4.181 4.340 -0.003 0.000 0.232 62 R C 1.865 178.083 176.300 -0.136 0.000 1.131 62 R CA 1.674 57.560 56.100 -0.356 0.000 0.955 62 R CB -0.355 29.743 30.300 -0.336 0.000 0.851 62 R HN 0.505 nan 8.270 nan 0.000 0.432 63 N N 0.056 118.753 118.700 -0.005 0.000 2.061 63 N HA -0.238 4.500 4.740 -0.003 0.000 0.193 63 N C 1.490 177.034 175.510 0.058 0.000 1.030 63 N CA 1.571 54.635 53.050 0.023 0.000 0.856 63 N CB -0.668 37.854 38.487 0.058 0.000 1.023 63 N HN 0.317 nan 8.380 nan 0.000 0.424 64 Y N 0.904 121.226 120.300 0.037 0.000 2.109 64 Y HA -0.025 4.523 4.550 -0.003 0.000 0.285 64 Y C 2.288 178.242 175.900 0.089 0.000 1.131 64 Y CA 1.977 60.124 58.100 0.078 0.000 1.121 64 Y CB -0.535 38.013 38.460 0.146 0.000 0.987 64 Y HN 0.072 nan 8.280 nan 0.000 0.495 65 A N -0.377 122.646 122.820 0.339 0.000 1.929 65 A HA -0.055 4.263 4.320 -0.003 0.000 0.216 65 A C 1.792 179.401 177.584 0.042 0.000 1.176 65 A CA 1.745 53.946 52.037 0.273 0.000 0.628 65 A CB -0.256 19.022 19.000 0.462 0.000 0.816 65 A HN 0.549 nan 8.150 nan 0.000 0.444 66 E N -1.353 118.792 120.200 -0.091 0.000 2.539 66 E HA 0.333 4.681 4.350 -0.003 0.000 0.215 66 E C 0.699 177.235 176.600 -0.106 0.000 0.965 66 E CA 0.580 56.900 56.400 -0.134 0.000 1.019 66 E CB 0.502 30.027 29.700 -0.292 0.000 1.059 66 E HN 0.709 nan 8.360 nan 0.000 0.496 67 G N 1.230 109.971 108.800 -0.097 0.000 2.705 67 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.686 67 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.686 67 G C 0.807 175.667 174.900 -0.066 0.000 1.285 67 G CA -0.180 44.876 45.100 -0.074 0.000 0.800 67 G HN 0.197 nan 8.290 nan 0.000 0.611 68 A N 0.340 123.134 122.820 -0.042 0.000 1.948 68 A HA 0.209 4.527 4.320 -0.003 0.000 0.220 68 A C 2.658 180.225 177.584 -0.027 0.000 1.177 68 A CA 2.693 54.713 52.037 -0.029 0.000 0.636 68 A CB -0.594 18.397 19.000 -0.016 0.000 0.815 68 A HN 2.420 nan 8.150 nan 0.000 0.449 69 G N -0.888 107.896 108.800 -0.027 0.000 3.141 69 G HA2 0.410 4.368 3.960 -0.003 0.000 0.218 69 G HA3 0.410 4.368 3.960 -0.003 0.000 0.218 69 G C 0.736 175.629 174.900 -0.011 0.000 1.170 69 G CA 0.556 45.646 45.100 -0.018 0.000 0.769 69 G HN 0.741 nan 8.290 nan 0.000 0.546 70 G N -0.356 108.426 108.800 -0.030 0.000 2.631 70 G HA2 0.419 4.377 3.960 -0.003 0.000 0.271 70 G HA3 0.419 4.377 3.960 -0.003 0.000 0.271 70 G C -1.027 173.906 174.900 0.056 0.000 1.302 70 G CA -0.498 44.587 45.100 -0.025 0.000 1.002 70 G HN 0.328 nan 8.290 nan 0.000 0.519 71 F N -1.036 118.814 119.950 -0.166 0.000 2.651 71 F HA 0.513 5.038 4.527 -0.003 0.000 0.329 71 F C -1.718 174.036 175.800 -0.078 0.000 1.186 71 F CA -1.765 56.169 58.000 -0.111 0.000 1.046 71 F CB 1.177 40.152 39.000 -0.041 0.000 1.296 71 F HN 0.271 nan 8.300 nan 0.000 0.497 72 F N 6.445 126.089 119.950 -0.510 0.000 2.466 72 F HA 0.333 4.859 4.527 -0.003 0.000 0.363 72 F C 1.452 176.692 175.800 -0.934 0.000 1.109 72 F CA -0.232 57.465 58.000 -0.505 0.000 1.161 72 F CB 1.133 39.949 39.000 -0.308 0.000 1.117 72 F HN 0.558 nan 8.300 nan 0.000 0.539 73 K N 1.940 122.082 120.400 -0.430 0.000 2.360 73 K HA -0.114 4.204 4.320 -0.003 0.000 0.201 73 K C 1.862 178.301 176.600 -0.268 0.000 1.046 73 K CA 1.117 57.169 56.287 -0.391 0.000 0.940 73 K CB 0.017 32.470 32.500 -0.079 0.000 0.748 73 K HN 0.858 nan 8.250 nan 0.000 0.465 74 G N 0.928 109.594 108.800 -0.223 0.000 2.765 74 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.218 74 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.218 74 G C 1.380 176.169 174.900 -0.185 0.000 1.271 74 G CA -0.230 44.760 45.100 -0.183 0.000 0.865 74 G HN 0.015 nan 8.290 nan 0.000 0.604 75 I N 1.660 122.102 120.570 -0.214 0.000 2.145 75 I HA -0.198 3.970 4.170 -0.003 0.000 0.244 75 I C 1.742 177.814 176.117 -0.075 0.000 1.075 75 I CA 1.524 62.722 61.300 -0.169 0.000 1.332 75 I CB -0.086 37.759 38.000 -0.259 0.000 1.033 75 I HN 0.106 nan 8.210 nan 0.000 0.410 76 D N 0.536 120.889 120.400 -0.078 0.000 2.349 76 D HA 0.067 4.705 4.640 -0.003 0.000 0.215 76 D C 2.000 178.363 176.300 0.105 0.000 1.016 76 D CA 0.782 54.787 54.000 0.008 0.000 0.870 76 D CB 0.186 41.002 40.800 0.026 0.000 0.917 76 D HN 0.330 nan 8.370 nan 0.000 0.524 77 A N 0.349 123.158 122.820 -0.018 0.000 2.119 77 A HA 0.030 4.348 4.320 -0.003 0.000 0.216 77 A C 1.114 178.750 177.584 0.087 0.000 1.152 77 A CA 0.065 52.180 52.037 0.129 0.000 0.708 77 A CB -0.355 18.663 19.000 0.030 0.000 0.805 77 A HN 0.152 nan 8.150 nan 0.000 0.460 78 L N 1.299 122.550 121.223 0.048 0.000 2.477 78 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 78 L C -0.915 176.015 176.870 0.099 0.000 1.157 78 L CA -1.098 53.783 54.840 0.070 0.000 0.889 78 L CB 0.452 42.537 42.059 0.043 0.000 1.158 78 L HN 0.186 nan 8.230 nan 0.000 0.473 79 P HA -0.115 nan 4.420 nan 0.000 0.217 79 P C 0.248 177.593 177.300 0.075 0.000 1.151 79 P CA 1.041 64.205 63.100 0.108 0.000 0.828 79 P CB 0.399 32.181 31.700 0.135 0.000 0.788 80 L N 1.076 122.340 121.223 0.069 0.000 2.265 80 L HA 0.329 4.667 4.340 -0.003 0.000 0.289 80 L C 0.637 177.523 176.870 0.026 0.000 1.033 80 L CA -0.432 54.431 54.840 0.039 0.000 0.814 80 L CB 1.290 43.364 42.059 0.025 0.000 1.203 80 L HN -0.018 nan 8.230 nan 0.000 0.423 81 T N -0.265 114.302 114.554 0.021 0.000 2.924 81 T HA 0.947 5.296 4.350 -0.003 0.000 0.291 81 T C -0.066 174.639 174.700 0.009 0.000 1.045 81 T CA -0.633 61.472 62.100 0.010 0.000 1.015 81 T CB 2.545 71.425 68.868 0.021 0.000 1.103 81 T HN 0.694 nan 8.240 nan 0.000 0.496 82 G N 0.089 108.888 108.800 -0.001 0.000 2.554 82 G HA2 0.566 4.524 3.960 -0.003 0.000 0.306 82 G HA3 0.566 4.524 3.960 -0.003 0.000 0.306 82 G C -2.268 172.644 174.900 0.021 0.000 1.320 82 G CA -0.944 44.166 45.100 0.017 0.000 0.800 82 G HN 0.745 nan 8.290 nan 0.000 0.481 83 Q N -0.463 119.377 119.800 0.067 0.000 2.356 83 Q HA 0.625 4.963 4.340 -0.003 0.000 0.270 83 Q C -1.344 174.792 176.000 0.226 0.000 1.058 83 Q CA -0.800 55.074 55.803 0.118 0.000 0.802 83 Q CB 2.518 31.324 28.738 0.114 0.000 1.303 83 Q HN 0.740 nan 8.270 nan 0.000 0.444 84 Y N -1.276 119.083 120.300 0.098 0.000 2.499 84 Y HA 0.821 5.369 4.550 -0.003 0.000 0.347 84 Y C -0.561 175.413 175.900 0.123 0.000 0.987 84 Y CA -1.920 56.245 58.100 0.109 0.000 1.044 84 Y CB 0.517 39.043 38.460 0.111 0.000 1.245 84 Y HN 0.573 nan 8.280 nan 0.000 0.461 85 T N 0.190 114.784 114.554 0.068 0.000 2.909 85 T HA 0.454 4.803 4.350 -0.003 0.000 0.289 85 T C -0.514 173.999 174.700 -0.311 0.000 1.005 85 T CA -0.143 61.897 62.100 -0.101 0.000 1.084 85 T CB 0.542 69.470 68.868 0.099 0.000 0.975 85 T HN 0.970 nan 8.240 nan 0.000 0.509 86 H N -0.912 118.096 119.070 -0.103 0.000 2.750 86 H HA 0.313 4.867 4.556 -0.003 0.000 0.239 86 H C -0.449 174.824 175.328 -0.092 0.000 1.210 86 H CA -1.232 54.696 56.048 -0.200 0.000 0.936 86 H CB -1.369 28.317 29.762 -0.127 0.000 2.074 86 H HN 0.725 nan 8.280 nan 0.000 0.622 87 Y N 0.428 120.687 120.300 -0.069 0.000 2.480 87 Y HA 0.597 5.145 4.550 -0.003 0.000 0.338 87 Y C 0.385 176.269 175.900 -0.026 0.000 1.220 87 Y CA -0.760 57.326 58.100 -0.023 0.000 1.430 87 Y CB 0.483 38.909 38.460 -0.058 0.000 1.311 87 Y HN 0.332 nan 8.280 nan 0.000 0.575 88 A N 3.902 126.780 122.820 0.097 0.000 2.580 88 A HA 0.829 5.147 4.320 -0.003 0.000 0.275 88 A C -0.918 176.700 177.584 0.058 0.000 1.321 88 A CA -1.108 50.938 52.037 0.014 0.000 0.924 88 A CB 0.601 19.610 19.000 0.014 0.000 1.512 88 A HN 0.827 nan 8.150 nan 0.000 0.492 89 L N 0.340 121.578 121.223 0.026 0.000 2.341 89 L HA 0.379 4.717 4.340 -0.003 0.000 0.267 89 L C -0.219 176.666 176.870 0.025 0.000 1.009 89 L CA -0.904 53.950 54.840 0.023 0.000 0.819 89 L CB 1.747 43.818 42.059 0.021 0.000 1.323 89 L HN 0.772 nan 8.230 nan 0.000 0.425 90 N N 2.015 120.707 118.700 -0.013 0.000 2.422 90 N HA 0.043 4.781 4.740 -0.003 0.000 0.264 90 N C 0.551 176.041 175.510 -0.032 0.000 1.063 90 N CA 0.080 53.119 53.050 -0.018 0.000 0.959 90 N CB 1.595 40.059 38.487 -0.039 0.000 1.087 90 N HN 0.641 nan 8.380 nan 0.000 0.483 91 K N 3.499 123.861 120.400 -0.063 0.000 2.044 91 K HA -0.174 4.144 4.320 -0.003 0.000 0.210 91 K C 1.181 177.693 176.600 -0.147 0.000 1.049 91 K CA 1.366 57.541 56.287 -0.186 0.000 0.927 91 K CB 0.231 32.453 32.500 -0.463 0.000 0.713 91 K HN 0.451 nan 8.250 nan 0.000 0.443 92 K N -0.210 120.125 120.400 -0.109 0.000 1.991 92 K HA -0.082 4.237 4.320 -0.003 0.000 0.207 92 K C 2.397 178.971 176.600 -0.043 0.000 1.045 92 K CA 2.091 58.334 56.287 -0.072 0.000 0.937 92 K CB -0.942 31.523 32.500 -0.058 0.000 0.720 92 K HN 0.451 nan 8.250 nan 0.000 0.438 93 T N -2.471 112.062 114.554 -0.036 0.000 2.942 93 T HA 0.073 4.421 4.350 -0.003 0.000 0.265 93 T C 1.609 176.298 174.700 -0.018 0.000 1.062 93 T CA 1.403 63.490 62.100 -0.021 0.000 1.139 93 T CB -0.178 68.678 68.868 -0.020 0.000 0.883 93 T HN 0.410 nan 8.240 nan 0.000 0.468 94 G N 1.378 110.161 108.800 -0.029 0.000 2.176 94 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.253 94 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.253 94 G C 0.087 174.976 174.900 -0.018 0.000 0.979 94 G CA 0.291 45.378 45.100 -0.023 0.000 0.641 94 G HN 0.703 nan 8.290 nan 0.000 0.530 95 K N 0.903 121.284 120.400 -0.031 0.000 2.138 95 K HA 0.448 4.767 4.320 -0.003 0.000 0.251 95 K C -2.374 174.165 176.600 -0.102 0.000 1.015 95 K CA -1.771 54.485 56.287 -0.053 0.000 0.917 95 K CB 0.540 33.012 32.500 -0.046 0.000 1.021 95 K HN 0.010 nan 8.250 nan 0.000 0.485 96 P HA -0.054 nan 4.420 nan 0.000 0.268 96 P C -1.089 175.889 177.300 -0.536 0.000 1.205 96 P CA 0.247 63.140 63.100 -0.344 0.000 0.771 96 P CB 0.440 31.767 31.700 -0.621 0.000 0.858 97 D N 2.022 122.213 120.400 -0.348 0.000 2.461 97 D HA 0.125 4.764 4.640 -0.003 0.000 0.240 97 D C 0.345 176.511 176.300 -0.223 0.000 1.094 97 D CA -0.503 53.340 54.000 -0.262 0.000 0.868 97 D CB 0.375 41.136 40.800 -0.066 0.000 1.062 97 D HN 0.247 nan 8.370 nan 0.000 0.530 98 Y N 1.509 121.852 120.300 0.071 0.000 2.315 98 Y HA -0.067 4.481 4.550 -0.003 0.000 0.288 98 Y C 1.140 177.111 175.900 0.118 0.000 1.154 98 Y CA 0.515 58.663 58.100 0.080 0.000 1.229 98 Y CB 0.036 38.512 38.460 0.027 0.000 0.980 98 Y HN 0.150 nan 8.280 nan 0.000 0.540 99 V N 0.503 120.538 119.914 0.201 0.000 2.326 99 V HA 0.224 4.342 4.120 -0.003 0.000 0.281 99 V C 0.253 176.423 176.094 0.127 0.000 1.015 99 V CA -0.919 61.489 62.300 0.180 0.000 0.823 99 V CB 1.249 33.153 31.823 0.135 0.000 1.009 99 V HN 0.078 nan 8.190 nan 0.000 0.436 100 T N 3.321 117.977 114.554 0.170 0.000 2.847 100 T HA 0.391 4.739 4.350 -0.003 0.000 0.279 100 T C -0.329 174.424 174.700 0.088 0.000 0.984 100 T CA -0.433 61.739 62.100 0.119 0.000 0.988 100 T CB 1.123 70.085 68.868 0.157 0.000 1.040 100 T HN 0.918 nan 8.240 nan 0.000 0.528 101 D N 0.200 120.645 120.400 0.075 0.000 2.621 101 D HA 0.383 5.021 4.640 -0.003 0.000 0.255 101 D C 0.981 177.381 176.300 0.166 0.000 1.122 101 D CA -0.608 53.461 54.000 0.116 0.000 1.096 101 D CB 0.645 41.475 40.800 0.050 0.000 1.282 101 D HN 0.395 nan 8.370 nan 0.000 0.619 102 S N -0.634 115.198 115.700 0.221 0.000 2.383 102 S HA -0.031 4.438 4.470 -0.003 0.000 0.227 102 S C 1.920 176.522 174.600 0.004 0.000 1.026 102 S CA 1.171 59.477 58.200 0.177 0.000 0.981 102 S CB -0.546 62.769 63.200 0.192 0.000 0.818 102 S HN 0.644 nan 8.310 nan 0.000 0.472 103 A N 2.043 124.847 122.820 -0.026 0.000 1.841 103 A HA 0.002 4.321 4.320 -0.003 0.000 0.216 103 A C 2.416 179.879 177.584 -0.202 0.000 1.199 103 A CA 1.931 53.893 52.037 -0.125 0.000 0.621 103 A CB -1.393 17.537 19.000 -0.117 0.000 0.835 103 A HN 0.528 nan 8.150 nan 0.000 0.445 104 A N 0.072 122.791 122.820 -0.169 0.000 1.908 104 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 104 A C 2.523 179.990 177.584 -0.195 0.000 1.181 104 A CA 2.682 54.604 52.037 -0.192 0.000 0.627 104 A CB -1.061 17.861 19.000 -0.130 0.000 0.818 104 A HN 1.012 nan 8.150 nan 0.000 0.445 105 S N 0.194 115.815 115.700 -0.131 0.000 2.368 105 S HA 0.066 4.534 4.470 -0.003 0.000 0.224 105 S C 2.135 176.468 174.600 -0.445 0.000 1.029 105 S CA 1.244 59.379 58.200 -0.109 0.000 0.988 105 S CB -0.752 62.506 63.200 0.097 0.000 0.838 105 S HN 0.889 nan 8.310 nan 0.000 0.462 106 A N 1.896 124.267 122.820 -0.749 0.000 1.902 106 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 106 A C 2.411 179.309 177.584 -1.142 0.000 1.181 106 A CA 2.021 53.101 52.037 -1.596 0.000 0.623 106 A CB -1.663 16.807 19.000 -0.884 0.000 0.818 106 A HN 0.541 nan 8.150 nan 0.000 0.443 107 T N 0.360 114.547 114.554 -0.611 0.000 2.788 107 T HA -0.044 4.305 4.350 -0.003 0.000 0.268 107 T C 2.195 176.657 174.700 -0.395 0.000 1.044 107 T CA 1.517 63.355 62.100 -0.437 0.000 1.139 107 T CB -0.441 68.234 68.868 -0.321 0.000 0.867 107 T HN 0.608 nan 8.240 nan 0.000 0.454 108 A N 1.464 124.078 122.820 -0.342 0.000 1.883 108 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 108 A C 2.148 179.706 177.584 -0.044 0.000 1.186 108 A CA 1.940 53.861 52.037 -0.193 0.000 0.624 108 A CB -1.066 17.856 19.000 -0.130 0.000 0.822 108 A HN 0.868 nan 8.150 nan 0.000 0.444 109 W N 0.881 122.193 121.300 0.021 0.000 2.658 109 W HA 0.073 4.732 4.660 -0.003 0.000 0.263 109 W C 1.849 178.476 176.519 0.181 0.000 1.274 109 W CA 1.170 58.594 57.345 0.132 0.000 1.343 109 W CB -0.936 28.626 29.460 0.171 0.000 1.106 109 W HN 0.325 nan 8.180 nan 0.000 0.615 110 S N -0.291 115.360 115.700 -0.082 0.000 2.478 110 S HA -0.025 4.443 4.470 -0.003 0.000 0.222 110 S C 1.578 176.143 174.600 -0.059 0.000 1.008 110 S CA 1.169 59.401 58.200 0.054 0.000 0.928 110 S CB -0.899 62.203 63.200 -0.163 0.000 0.781 110 S HN 0.404 nan 8.310 nan 0.000 0.518 111 T N -3.925 110.357 114.554 -0.453 0.000 2.964 111 T HA 0.532 4.880 4.350 -0.003 0.000 0.250 111 T C 1.564 175.294 174.700 -1.617 0.000 0.982 111 T CA 0.758 62.323 62.100 -0.891 0.000 0.959 111 T CB 0.064 68.671 68.868 -0.436 0.000 1.141 111 T HN 1.206 nan 8.240 nan 0.000 0.494 112 G N 0.762 108.979 108.800 -0.972 0.000 2.141 112 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.231 112 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.231 112 G C -0.011 174.759 174.900 -0.216 0.000 0.984 112 G CA 0.060 44.847 45.100 -0.523 0.000 0.660 112 G HN 1.221 nan 8.290 nan 0.000 0.525 113 V N 0.463 120.179 119.914 -0.331 0.000 2.656 113 V HA 0.718 4.836 4.120 -0.003 0.000 0.307 113 V C 0.042 175.997 176.094 -0.231 0.000 1.051 113 V CA -1.272 60.860 62.300 -0.280 0.000 0.893 113 V CB 1.662 33.190 31.823 -0.492 0.000 0.999 113 V HN 0.179 nan 8.190 nan 0.000 0.426 114 K N 2.870 123.166 120.400 -0.173 0.000 2.219 114 K HA 0.483 4.802 4.320 -0.003 0.000 0.258 114 K C -0.067 176.446 176.600 -0.144 0.000 1.008 114 K CA 0.075 56.263 56.287 -0.166 0.000 0.928 114 K CB 1.393 33.811 32.500 -0.138 0.000 0.983 114 K HN 0.892 nan 8.250 nan 0.000 0.484 115 T N -0.019 114.455 114.554 -0.134 0.000 2.711 115 T HA 0.409 4.758 4.350 -0.003 0.000 0.302 115 T C -1.479 173.185 174.700 -0.060 0.000 1.373 115 T CA -0.762 61.274 62.100 -0.106 0.000 1.000 115 T CB 0.314 69.054 68.868 -0.212 0.000 1.483 115 T HN 0.404 nan 8.240 nan 0.000 0.499 116 Y N 1.037 121.290 120.300 -0.079 0.000 2.301 116 Y HA 0.645 5.193 4.550 -0.003 0.000 0.328 116 Y C 0.535 176.406 175.900 -0.050 0.000 1.242 116 Y CA -1.335 56.728 58.100 -0.061 0.000 1.323 116 Y CB -0.002 38.423 38.460 -0.058 0.000 1.266 116 Y HN 0.364 nan 8.280 nan 0.000 0.527 117 N N 1.324 120.064 118.700 0.067 0.000 2.412 117 N HA 0.243 4.981 4.740 -0.003 0.000 0.258 117 N C 1.083 176.583 175.510 -0.017 0.000 1.236 117 N CA 1.478 54.526 53.050 -0.003 0.000 0.882 117 N CB 0.853 39.361 38.487 0.035 0.000 1.066 117 N HN 1.117 nan 8.380 nan 0.000 0.465 118 G N -0.007 108.732 108.800 -0.102 0.000 2.232 118 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.226 118 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.226 118 G C 0.202 174.977 174.900 -0.208 0.000 0.996 118 G CA 0.158 45.209 45.100 -0.082 0.000 0.626 118 G HN 0.903 nan 8.290 nan 0.000 0.509 119 A N 0.311 122.818 122.820 -0.522 0.000 2.340 119 A HA 0.778 5.096 4.320 -0.003 0.000 0.268 119 A C 0.004 177.389 177.584 -0.332 0.000 1.100 119 A CA 0.110 51.792 52.037 -0.592 0.000 0.803 119 A CB 0.557 18.841 19.000 -1.193 0.000 1.043 119 A HN 0.897 nan 8.150 nan 0.000 0.488 120 L N 1.897 122.986 121.223 -0.223 0.000 2.372 120 L HA 0.522 4.860 4.340 -0.003 0.000 0.273 120 L C 1.107 177.881 176.870 -0.160 0.000 0.989 120 L CA 0.141 54.865 54.840 -0.192 0.000 0.841 120 L CB 1.662 43.630 42.059 -0.152 0.000 1.225 120 L HN 1.225 nan 8.230 nan 0.000 0.414 121 G N 2.816 111.510 108.800 -0.177 0.000 2.180 121 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.263 121 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.263 121 G C -0.038 174.962 174.900 0.168 0.000 0.989 121 G CA 0.537 45.604 45.100 -0.055 0.000 0.692 121 G HN 0.672 nan 8.290 nan 0.000 0.526 122 V N -2.596 117.349 119.914 0.052 0.000 2.962 122 V HA 0.869 4.987 4.120 -0.003 0.000 0.313 122 V C 0.108 176.245 176.094 0.072 0.000 1.099 122 V CA -0.520 61.851 62.300 0.119 0.000 0.971 122 V CB 2.122 34.008 31.823 0.105 0.000 1.028 122 V HN 0.355 nan 8.190 nan 0.000 0.430 123 D N 2.393 122.897 120.400 0.173 0.000 2.507 123 D HA 0.260 4.898 4.640 -0.003 0.000 0.280 123 D C 1.317 177.689 176.300 0.119 0.000 1.219 123 D CA -0.156 53.895 54.000 0.086 0.000 1.085 123 D CB 0.499 41.371 40.800 0.120 0.000 1.134 123 D HN 0.795 nan 8.370 nan 0.000 0.583 124 I N -3.151 117.409 120.570 -0.017 0.000 3.176 124 I HA -0.054 4.114 4.170 -0.003 0.000 0.275 124 I C 0.684 176.680 176.117 -0.201 0.000 1.298 124 I CA 0.777 62.042 61.300 -0.058 0.000 1.445 124 I CB -0.487 37.390 38.000 -0.204 0.000 1.075 124 I HN 0.205 nan 8.210 nan 0.000 0.482 125 H N 1.863 120.998 119.070 0.108 0.000 2.529 125 H HA 0.252 4.807 4.556 -0.003 0.000 0.277 125 H C 0.173 175.544 175.328 0.071 0.000 1.004 125 H CA 0.133 56.218 56.048 0.062 0.000 1.167 125 H CB 0.008 29.802 29.762 0.053 0.000 1.445 125 H HN 0.527 nan 8.280 nan 0.000 0.554 126 E N 0.273 120.585 120.200 0.187 0.000 2.971 126 E HA -0.204 4.144 4.350 -0.003 0.000 0.278 126 E C 0.359 177.029 176.600 0.116 0.000 1.009 126 E CA 0.427 56.927 56.400 0.166 0.000 0.862 126 E CB -0.905 28.871 29.700 0.128 0.000 1.436 126 E HN 0.367 nan 8.360 nan 0.000 0.434 127 K N 1.877 122.351 120.400 0.124 0.000 2.234 127 K HA 0.110 4.429 4.320 -0.003 0.000 0.282 127 K C -0.189 176.390 176.600 -0.035 0.000 1.039 127 K CA -0.513 55.785 56.287 0.017 0.000 0.928 127 K CB 0.730 33.227 32.500 -0.004 0.000 1.039 127 K HN -0.112 nan 8.250 nan 0.000 0.470 128 D N 2.593 122.913 120.400 -0.133 0.000 2.382 128 D HA 0.103 4.741 4.640 -0.003 0.000 0.240 128 D C -0.221 175.877 176.300 -0.337 0.000 1.146 128 D CA 0.457 54.358 54.000 -0.165 0.000 0.897 128 D CB 0.505 41.096 40.800 -0.347 0.000 1.197 128 D HN 0.477 nan 8.370 nan 0.000 0.432 129 H N 0.681 119.715 119.070 -0.059 0.000 2.924 129 H HA 0.239 4.793 4.556 -0.003 0.000 0.333 129 H C -2.279 173.052 175.328 0.005 0.000 0.979 129 H CA -1.422 54.597 56.048 -0.049 0.000 1.326 129 H CB 2.201 31.913 29.762 -0.083 0.000 1.600 129 H HN 0.170 nan 8.280 nan 0.000 0.520 130 P HA -0.046 nan 4.420 nan 0.000 0.268 130 P C 0.366 177.735 177.300 0.116 0.000 1.205 130 P CA -0.034 63.129 63.100 0.105 0.000 0.771 130 P CB 1.008 32.745 31.700 0.063 0.000 0.858 131 T N -0.248 114.386 114.554 0.134 0.000 2.902 131 T HA 0.192 4.540 4.350 -0.003 0.000 0.280 131 T C 1.294 176.052 174.700 0.097 0.000 0.992 131 T CA -0.715 61.431 62.100 0.077 0.000 1.015 131 T CB 0.648 69.522 68.868 0.009 0.000 1.044 131 T HN 0.206 nan 8.240 nan 0.000 0.520 132 I N 1.197 121.830 120.570 0.104 0.000 2.264 132 I HA -0.053 4.115 4.170 -0.003 0.000 0.248 132 I C 2.076 177.983 176.117 -0.350 0.000 1.111 132 I CA 1.273 62.493 61.300 -0.133 0.000 1.382 132 I CB -0.521 37.296 38.000 -0.306 0.000 1.060 132 I HN 0.794 nan 8.210 nan 0.000 0.418 133 L N 0.146 121.191 121.223 -0.296 0.000 2.027 133 L HA -0.219 4.119 4.340 -0.003 0.000 0.206 133 L C 2.413 179.256 176.870 -0.045 0.000 1.074 133 L CA 1.716 56.451 54.840 -0.174 0.000 0.745 133 L CB -0.524 41.550 42.059 0.025 0.000 0.898 133 L HN 0.264 nan 8.230 nan 0.000 0.433 134 E N -0.434 119.766 120.200 -0.001 0.000 2.118 134 E HA -0.273 4.075 4.350 -0.003 0.000 0.195 134 E C 2.181 178.790 176.600 0.015 0.000 0.992 134 E CA 1.775 58.196 56.400 0.035 0.000 0.804 134 E CB -0.205 29.540 29.700 0.075 0.000 0.741 134 E HN 0.583 nan 8.360 nan 0.000 0.458 135 M N 0.326 119.921 119.600 -0.007 0.000 2.132 135 M HA -0.093 4.385 4.480 -0.003 0.000 0.263 135 M C 2.535 178.814 176.300 -0.037 0.000 1.065 135 M CA 1.252 56.541 55.300 -0.017 0.000 1.122 135 M CB -0.208 32.378 32.600 -0.024 0.000 1.365 135 M HN 0.122 nan 8.290 nan 0.000 0.411 136 A N 0.671 123.450 122.820 -0.068 0.000 1.877 136 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 136 A C 2.163 179.760 177.584 0.021 0.000 1.186 136 A CA 2.000 54.019 52.037 -0.031 0.000 0.620 136 A CB -0.658 18.328 19.000 -0.023 0.000 0.822 136 A HN 0.442 nan 8.150 nan 0.000 0.443 137 K N -0.313 120.105 120.400 0.030 0.000 2.032 137 K HA -0.114 4.204 4.320 -0.003 0.000 0.209 137 K C 2.153 178.771 176.600 0.031 0.000 1.048 137 K CA 1.324 57.637 56.287 0.043 0.000 0.927 137 K CB -0.370 32.159 32.500 0.048 0.000 0.712 137 K HN 0.353 nan 8.250 nan 0.000 0.441 138 A N 0.871 123.705 122.820 0.022 0.000 1.940 138 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 138 A C 2.183 179.777 177.584 0.015 0.000 1.176 138 A CA 1.938 53.986 52.037 0.018 0.000 0.631 138 A CB -0.699 18.311 19.000 0.015 0.000 0.814 138 A HN 0.491 nan 8.150 nan 0.000 0.446 139 A N -2.146 120.681 122.820 0.012 0.000 2.238 139 A HA 0.406 4.724 4.320 -0.003 0.000 0.208 139 A C 1.809 179.405 177.584 0.020 0.000 1.177 139 A CA 1.227 53.270 52.037 0.011 0.000 0.804 139 A CB -0.859 18.141 19.000 -0.000 0.000 0.823 139 A HN 1.906 nan 8.150 nan 0.000 0.482 140 G N -1.500 107.317 108.800 0.028 0.000 2.175 140 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.244 140 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.244 140 G C 0.120 175.051 174.900 0.052 0.000 0.982 140 G CA 0.165 45.286 45.100 0.035 0.000 0.641 140 G HN 0.412 nan 8.290 nan 0.000 0.527 141 L N 0.926 122.187 121.223 0.063 0.000 2.436 141 L HA 0.639 4.977 4.340 -0.003 0.000 0.265 141 L C 1.292 178.239 176.870 0.127 0.000 1.168 141 L CA -0.235 54.665 54.840 0.101 0.000 0.815 141 L CB 0.936 43.060 42.059 0.107 0.000 1.109 141 L HN 0.327 nan 8.230 nan 0.000 0.462 142 A N 1.513 124.434 122.820 0.169 0.000 2.366 142 A HA 0.574 4.893 4.320 -0.003 0.000 0.249 142 A C 0.110 177.822 177.584 0.213 0.000 1.084 142 A CA -0.109 52.019 52.037 0.151 0.000 0.794 142 A CB 0.363 19.438 19.000 0.125 0.000 1.034 142 A HN 0.762 nan 8.150 nan 0.000 0.491 143 T N -1.399 113.252 114.554 0.161 0.000 2.912 143 T HA 0.712 5.060 4.350 -0.003 0.000 0.299 143 T C -0.347 174.437 174.700 0.139 0.000 1.052 143 T CA -0.001 62.233 62.100 0.222 0.000 0.996 143 T CB 1.740 70.741 68.868 0.222 0.000 1.070 143 T HN 1.557 nan 8.240 nan 0.000 0.465 144 G N 1.124 110.009 108.800 0.142 0.000 2.662 144 G HA2 0.563 4.521 3.960 -0.003 0.000 0.302 144 G HA3 0.563 4.521 3.960 -0.003 0.000 0.302 144 G C -1.571 173.371 174.900 0.071 0.000 1.389 144 G CA -0.786 44.344 45.100 0.049 0.000 0.998 144 G HN 0.768 nan 8.290 nan 0.000 0.502 145 N N 1.215 119.957 118.700 0.070 0.000 2.491 145 N HA 0.547 5.285 4.740 -0.003 0.000 0.274 145 N C -1.199 174.340 175.510 0.050 0.000 1.023 145 N CA -0.292 52.808 53.050 0.084 0.000 0.902 145 N CB 1.968 40.521 38.487 0.110 0.000 1.267 145 N HN 0.248 nan 8.380 nan 0.000 0.503 146 V N 1.461 121.394 119.914 0.031 0.000 2.656 146 V HA 0.780 4.898 4.120 -0.003 0.000 0.307 146 V C -0.309 175.801 176.094 0.026 0.000 1.051 146 V CA -0.633 61.681 62.300 0.024 0.000 0.893 146 V CB 1.633 33.449 31.823 -0.011 0.000 0.999 146 V HN 0.702 nan 8.190 nan 0.000 0.426 147 S N 1.590 117.312 115.700 0.036 0.000 2.565 147 S HA 0.450 4.918 4.470 -0.003 0.000 0.269 147 S C 0.510 175.131 174.600 0.035 0.000 1.153 147 S CA 0.253 58.472 58.200 0.031 0.000 0.835 147 S CB 2.175 65.401 63.200 0.044 0.000 1.122 147 S HN 1.007 nan 8.310 nan 0.000 0.462 148 T N 0.367 114.933 114.554 0.019 0.000 3.107 148 T HA 0.574 4.922 4.350 -0.003 0.000 0.249 148 T C 0.804 175.526 174.700 0.037 0.000 1.096 148 T CA 0.433 62.544 62.100 0.018 0.000 1.012 148 T CB -0.004 68.855 68.868 -0.014 0.000 0.977 148 T HN 0.854 nan 8.240 nan 0.000 0.527 149 A N 1.380 124.225 122.820 0.043 0.000 2.298 149 A HA 0.597 4.915 4.320 -0.003 0.000 0.302 149 A C -0.069 177.543 177.584 0.046 0.000 1.177 149 A CA -0.905 51.164 52.037 0.052 0.000 0.912 149 A CB 0.452 19.489 19.000 0.061 0.000 1.331 149 A HN 0.492 nan 8.150 nan 0.000 0.504 150 E N -0.235 119.991 120.200 0.044 0.000 2.392 150 E HA 0.082 4.430 4.350 -0.003 0.000 0.264 150 E C 0.194 176.774 176.600 -0.034 0.000 1.024 150 E CA -0.540 55.870 56.400 0.016 0.000 0.903 150 E CB 0.369 30.082 29.700 0.022 0.000 0.963 150 E HN 0.414 nan 8.360 nan 0.000 0.432 151 L N 2.807 124.015 121.223 -0.024 0.000 2.353 151 L HA -0.180 4.158 4.340 -0.003 0.000 0.220 151 L C 1.665 178.457 176.870 -0.130 0.000 1.133 151 L CA 1.681 56.502 54.840 -0.030 0.000 0.798 151 L CB -0.757 41.324 42.059 0.036 0.000 0.922 151 L HN 0.538 nan 8.230 nan 0.000 0.445 152 Q N -1.335 118.287 119.800 -0.296 0.000 2.451 152 Q HA 0.012 4.351 4.340 -0.003 0.000 0.206 152 Q C 0.545 176.221 176.000 -0.539 0.000 0.947 152 Q CA -0.013 55.434 55.803 -0.592 0.000 0.937 152 Q CB -0.074 27.913 28.738 -1.251 0.000 1.025 152 Q HN 0.289 nan 8.270 nan 0.000 0.511 153 D N -0.479 119.764 120.400 -0.262 0.000 2.378 153 D HA 0.106 4.744 4.640 -0.003 0.000 0.238 153 D C 0.956 177.242 176.300 -0.024 0.000 1.180 153 D CA 0.502 54.475 54.000 -0.044 0.000 0.895 153 D CB 0.929 41.755 40.800 0.043 0.000 1.192 153 D HN 0.131 nan 8.370 nan 0.000 0.438 154 A N 2.336 125.176 122.820 0.034 0.000 1.881 154 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 154 A C 2.136 179.704 177.584 -0.027 0.000 1.215 154 A CA 2.769 54.805 52.037 -0.002 0.000 0.648 154 A CB -1.138 17.875 19.000 0.022 0.000 0.832 154 A HN 0.719 nan 8.150 nan 0.000 0.455 155 T N 0.467 115.041 114.554 0.033 0.000 2.607 155 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 155 T C -0.083 174.667 174.700 0.083 0.000 1.049 155 T CA 1.884 64.034 62.100 0.083 0.000 1.162 155 T CB -1.284 67.699 68.868 0.191 0.000 0.863 155 T HN 0.581 nan 8.240 nan 0.000 0.424 156 P HA 0.148 nan 4.420 nan 0.000 0.220 156 P C 1.427 178.732 177.300 0.007 0.000 1.152 156 P CA 1.098 64.234 63.100 0.060 0.000 0.812 156 P CB -0.130 31.595 31.700 0.042 0.000 0.792 157 A N 1.205 123.998 122.820 -0.044 0.000 1.902 157 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 157 A C 2.504 180.015 177.584 -0.122 0.000 1.181 157 A CA 1.997 53.980 52.037 -0.090 0.000 0.623 157 A CB -1.606 17.325 19.000 -0.116 0.000 0.818 157 A HN 0.207 nan 8.150 nan 0.000 0.443 158 A N -0.420 122.317 122.820 -0.138 0.000 2.084 158 A HA -0.063 4.255 4.320 -0.003 0.000 0.221 158 A C 2.027 179.494 177.584 -0.195 0.000 1.161 158 A CA 1.500 53.410 52.037 -0.212 0.000 0.653 158 A CB -0.568 18.261 19.000 -0.285 0.000 0.802 158 A HN 0.508 nan 8.150 nan 0.000 0.457 159 L N -0.890 120.281 121.223 -0.086 0.000 2.341 159 L HA -0.043 4.295 4.340 -0.003 0.000 0.214 159 L C 1.917 178.754 176.870 -0.054 0.000 1.115 159 L CA 1.117 55.945 54.840 -0.020 0.000 0.820 159 L CB 0.056 42.184 42.059 0.115 0.000 0.944 159 L HN 0.441 nan 8.230 nan 0.000 0.452 160 V N -5.367 114.491 119.914 -0.093 0.000 3.451 160 V HA 0.540 4.658 4.120 -0.003 0.000 0.288 160 V C 0.534 176.539 176.094 -0.148 0.000 1.502 160 V CA -0.055 62.200 62.300 -0.074 0.000 1.026 160 V CB 0.099 31.919 31.823 -0.006 0.000 0.840 160 V HN 0.078 nan 8.190 nan 0.000 0.437 161 A N 0.216 122.874 122.820 -0.271 0.000 2.380 161 A HA 0.867 5.185 4.320 -0.003 0.000 0.315 161 A C -0.879 176.407 177.584 -0.497 0.000 1.101 161 A CA -0.514 51.370 52.037 -0.256 0.000 0.771 161 A CB 1.006 19.922 19.000 -0.141 0.000 1.287 161 A HN 0.532 nan 8.150 nan 0.000 0.436 162 H N 1.239 120.290 119.070 -0.031 0.000 2.953 162 H HA 0.473 5.027 4.556 -0.003 0.000 0.290 162 H C -1.027 174.289 175.328 -0.020 0.000 1.113 162 H CA -0.258 55.772 56.048 -0.031 0.000 1.454 162 H CB 1.079 30.827 29.762 -0.023 0.000 1.525 162 H HN 0.690 nan 8.280 nan 0.000 0.505 163 V N -0.117 119.822 119.914 0.041 0.000 3.007 163 V HA 0.355 4.473 4.120 -0.003 0.000 0.311 163 V C 1.223 177.338 176.094 0.035 0.000 1.120 163 V CA -0.782 61.541 62.300 0.039 0.000 0.980 163 V CB 1.867 33.703 31.823 0.021 0.000 1.033 163 V HN 0.644 nan 8.190 nan 0.000 0.429 164 T N -1.196 113.401 114.554 0.072 0.000 3.072 164 T HA 0.103 4.451 4.350 -0.003 0.000 0.266 164 T C 0.774 175.549 174.700 0.125 0.000 1.127 164 T CA 1.106 63.286 62.100 0.134 0.000 1.107 164 T CB -0.169 68.787 68.868 0.148 0.000 0.910 164 T HN 1.267 nan 8.240 nan 0.000 0.513 165 S N 0.455 116.192 115.700 0.061 0.000 2.572 165 S HA 0.383 4.852 4.470 -0.003 0.000 0.274 165 S C 0.921 175.540 174.600 0.032 0.000 1.150 165 S CA -1.058 57.172 58.200 0.049 0.000 0.944 165 S CB 1.475 64.711 63.200 0.060 0.000 1.071 165 S HN 0.463 nan 8.310 nan 0.000 0.479 166 R N 3.445 123.959 120.500 0.022 0.000 2.193 166 R HA 0.000 4.339 4.340 -0.003 0.000 0.229 166 R C 1.161 177.545 176.300 0.140 0.000 1.110 166 R CA 1.184 57.321 56.100 0.060 0.000 0.988 166 R CB -0.417 29.912 30.300 0.048 0.000 0.871 166 R HN 0.512 nan 8.270 nan 0.000 0.458 167 K N 0.570 121.006 120.400 0.060 0.000 2.362 167 K HA 0.001 4.319 4.320 -0.003 0.000 0.200 167 K C 0.370 176.987 176.600 0.027 0.000 1.046 167 K CA 0.716 56.991 56.287 -0.019 0.000 0.952 167 K CB 0.027 32.488 32.500 -0.064 0.000 0.753 167 K HN 0.185 nan 8.250 nan 0.000 0.466 168 c N 2.519 121.177 118.600 0.096 0.000 3.424 168 c HA 0.100 4.669 4.570 -0.003 0.000 0.577 168 c C 1.391 175.587 174.090 0.177 0.000 1.086 168 c CA -0.912 55.474 56.329 0.095 0.000 1.153 168 c CB -2.303 40.239 42.510 0.053 0.000 1.411 168 c HN 0.327 nan 8.230 nan 0.000 0.636 169 Y N 1.888 122.159 120.300 -0.048 0.000 2.036 169 Y HA 0.042 4.590 4.550 -0.003 0.000 0.273 169 Y C 1.919 177.759 175.900 -0.100 0.000 1.135 169 Y CA 1.792 59.851 58.100 -0.068 0.000 1.106 169 Y CB -0.926 37.501 38.460 -0.056 0.000 0.976 169 Y HN 0.515 nan 8.280 nan 0.000 0.483 170 G N -2.992 105.864 108.800 0.093 0.000 3.140 170 G HA2 0.383 4.342 3.960 -0.003 0.000 0.271 170 G HA3 0.383 4.342 3.960 -0.003 0.000 0.271 170 G C -2.106 172.788 174.900 -0.009 0.000 1.370 170 G CA -1.074 44.014 45.100 -0.019 0.000 1.014 170 G HN -0.138 nan 8.290 nan 0.000 0.541 171 P HA -0.189 nan 4.420 nan 0.000 0.217 171 P C 2.205 179.504 177.300 -0.003 0.000 1.162 171 P CA 2.502 65.595 63.100 -0.011 0.000 0.901 171 P CB 0.114 31.807 31.700 -0.012 0.000 0.793 172 S N -0.276 115.422 115.700 -0.003 0.000 2.365 172 S HA -0.241 4.227 4.470 -0.003 0.000 0.221 172 S C 2.123 176.719 174.600 -0.006 0.000 1.037 172 S CA 1.746 59.944 58.200 -0.004 0.000 1.060 172 S CB -1.457 61.740 63.200 -0.006 0.000 0.974 172 S HN 0.198 nan 8.310 nan 0.000 0.427 173 A N 1.298 124.114 122.820 -0.006 0.000 1.933 173 A HA -0.105 4.214 4.320 -0.003 0.000 0.218 173 A C 2.335 179.919 177.584 -0.001 0.000 1.175 173 A CA 2.015 54.044 52.037 -0.013 0.000 0.628 173 A CB -1.334 17.652 19.000 -0.024 0.000 0.814 173 A HN 0.522 nan 8.150 nan 0.000 0.444 174 T N 0.183 114.743 114.554 0.009 0.000 2.746 174 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 174 T C 2.198 176.903 174.700 0.008 0.000 1.039 174 T CA 1.662 63.770 62.100 0.013 0.000 1.142 174 T CB -0.377 68.499 68.868 0.013 0.000 0.866 174 T HN 0.487 nan 8.240 nan 0.000 0.444 175 S N 1.276 116.978 115.700 0.004 0.000 2.383 175 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 175 S C 2.065 176.666 174.600 0.001 0.000 1.030 175 S CA 1.137 59.339 58.200 0.003 0.000 1.002 175 S CB -0.231 62.970 63.200 0.001 0.000 0.829 175 S HN 0.612 nan 8.310 nan 0.000 0.467 176 E N 0.539 120.738 120.200 -0.003 0.000 2.030 176 E HA 0.005 4.353 4.350 -0.003 0.000 0.189 176 E C 2.063 178.661 176.600 -0.004 0.000 0.974 176 E CA 0.595 56.991 56.400 -0.006 0.000 0.807 176 E CB 0.026 29.718 29.700 -0.012 0.000 0.771 176 E HN 0.186 nan 8.360 nan 0.000 0.451 177 K N 0.120 120.519 120.400 -0.003 0.000 2.137 177 K HA 0.066 4.384 4.320 -0.003 0.000 0.202 177 K C 0.942 177.551 176.600 0.015 0.000 1.052 177 K CA 0.516 56.805 56.287 0.003 0.000 0.961 177 K CB 0.188 32.687 32.500 -0.001 0.000 0.741 177 K HN 0.127 nan 8.250 nan 0.000 0.452 178 c N 2.401 121.011 118.600 0.017 0.000 3.075 178 c HA 0.307 4.876 4.570 -0.003 0.000 0.262 178 c C -1.705 172.396 174.090 0.019 0.000 1.371 178 c CA -1.329 55.014 56.329 0.025 0.000 1.594 178 c CB 0.458 42.988 42.510 0.032 0.000 1.849 178 c HN 0.171 nan 8.230 nan 0.000 0.475 179 P HA -0.134 nan 4.420 nan 0.000 0.215 179 P C 1.800 179.108 177.300 0.013 0.000 1.157 179 P CA 1.906 65.012 63.100 0.011 0.000 0.874 179 P CB 0.131 31.835 31.700 0.007 0.000 0.790 180 G N -1.294 107.516 108.800 0.016 0.000 2.470 180 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 180 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 180 G C 1.201 176.113 174.900 0.020 0.000 1.121 180 G CA 0.788 45.898 45.100 0.017 0.000 0.766 180 G HN 0.351 nan 8.290 nan 0.000 0.553 181 N N 0.088 118.803 118.700 0.024 0.000 2.356 181 N HA 0.309 5.048 4.740 -0.003 0.000 0.178 181 N C 1.042 176.565 175.510 0.022 0.000 1.075 181 N CA 0.104 53.170 53.050 0.027 0.000 0.889 181 N CB 0.341 38.848 38.487 0.034 0.000 0.999 181 N HN 0.273 nan 8.380 nan 0.000 0.464 182 A N 0.871 123.702 122.820 0.018 0.000 2.546 182 A HA -0.007 4.311 4.320 -0.003 0.000 0.243 182 A C 1.238 178.831 177.584 0.016 0.000 1.063 182 A CA -0.141 51.904 52.037 0.015 0.000 0.757 182 A CB 0.085 19.091 19.000 0.011 0.000 0.991 182 A HN 0.252 nan 8.150 nan 0.000 0.503 183 L N 2.067 123.301 121.223 0.019 0.000 2.012 183 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 183 L C 2.677 179.557 176.870 0.018 0.000 1.073 183 L CA 2.640 57.494 54.840 0.024 0.000 0.748 183 L CB -0.508 41.572 42.059 0.035 0.000 0.891 183 L HN 0.901 nan 8.230 nan 0.000 0.431 184 E N -0.088 120.121 120.200 0.015 0.000 2.472 184 E HA -0.231 4.117 4.350 -0.003 0.000 0.200 184 E C 0.981 177.585 176.600 0.006 0.000 1.046 184 E CA 1.072 57.478 56.400 0.010 0.000 0.871 184 E CB -0.252 29.453 29.700 0.008 0.000 0.806 184 E HN 0.548 nan 8.360 nan 0.000 0.533 185 K N -0.288 120.116 120.400 0.008 0.000 2.478 185 K HA 0.256 4.574 4.320 -0.003 0.000 0.205 185 K C 0.602 177.205 176.600 0.006 0.000 1.033 185 K CA 0.277 56.568 56.287 0.005 0.000 1.091 185 K CB 0.920 33.424 32.500 0.006 0.000 0.844 185 K HN 0.228 nan 8.250 nan 0.000 0.507 186 G N 1.035 109.839 108.800 0.007 0.000 2.176 186 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.253 186 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.253 186 G C 0.454 175.360 174.900 0.009 0.000 0.979 186 G CA -0.102 45.002 45.100 0.006 0.000 0.641 186 G HN 0.498 nan 8.290 nan 0.000 0.530 187 G N -0.832 107.976 108.800 0.013 0.000 2.588 187 G HA2 0.510 4.469 3.960 -0.003 0.000 0.281 187 G HA3 0.510 4.469 3.960 -0.003 0.000 0.281 187 G C 0.815 175.729 174.900 0.023 0.000 1.236 187 G CA 0.164 45.274 45.100 0.017 0.000 0.969 187 G HN 0.258 nan 8.290 nan 0.000 0.504 188 K N -0.437 119.980 120.400 0.027 0.000 2.439 188 K HA 0.211 4.529 4.320 -0.003 0.000 0.197 188 K C 1.207 177.832 176.600 0.041 0.000 1.041 188 K CA 0.829 57.138 56.287 0.037 0.000 0.970 188 K CB -0.114 32.412 32.500 0.043 0.000 0.773 188 K HN 0.920 nan 8.250 nan 0.000 0.479 189 G N 0.522 109.341 108.800 0.031 0.000 2.525 189 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.685 189 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.685 189 G C -0.380 174.525 174.900 0.008 0.000 1.290 189 G CA -0.453 44.659 45.100 0.021 0.000 0.915 189 G HN 0.199 nan 8.290 nan 0.000 0.548 190 S N -0.953 114.740 115.700 -0.012 0.000 2.634 190 S HA 0.576 5.045 4.470 -0.003 0.000 0.261 190 S C 1.859 176.430 174.600 -0.050 0.000 1.271 190 S CA 0.055 58.241 58.200 -0.023 0.000 0.985 190 S CB 0.885 64.063 63.200 -0.037 0.000 0.968 190 S HN 0.902 nan 8.310 nan 0.000 0.568 191 I N 0.889 121.423 120.570 -0.060 0.000 2.151 191 I HA -0.227 3.942 4.170 -0.003 0.000 0.243 191 I C 2.697 178.721 176.117 -0.154 0.000 1.080 191 I CA 1.784 63.024 61.300 -0.101 0.000 1.339 191 I CB -1.082 36.843 38.000 -0.126 0.000 1.039 191 I HN 0.736 nan 8.210 nan 0.000 0.409 192 T N 0.036 114.455 114.554 -0.225 0.000 2.746 192 T HA -0.182 4.166 4.350 -0.003 0.000 0.267 192 T C 1.730 176.255 174.700 -0.292 0.000 1.039 192 T CA 1.426 63.306 62.100 -0.366 0.000 1.142 192 T CB -0.304 68.216 68.868 -0.579 0.000 0.866 192 T HN 0.433 nan 8.240 nan 0.000 0.444 193 E N 1.148 121.230 120.200 -0.197 0.000 2.077 193 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 193 E C 2.502 179.060 176.600 -0.071 0.000 0.989 193 E CA 0.916 57.241 56.400 -0.126 0.000 0.800 193 E CB -0.149 29.516 29.700 -0.060 0.000 0.746 193 E HN 0.561 nan 8.360 nan 0.000 0.452 194 Q N 0.469 120.241 119.800 -0.048 0.000 2.224 194 Q HA -0.108 4.230 4.340 -0.003 0.000 0.203 194 Q C 2.338 178.333 176.000 -0.010 0.000 0.970 194 Q CA 0.605 56.406 55.803 -0.003 0.000 0.865 194 Q CB -0.041 28.706 28.738 0.015 0.000 0.922 194 Q HN 0.305 nan 8.270 nan 0.000 0.445 195 L N 0.354 121.545 121.223 -0.055 0.000 2.027 195 L HA -0.172 4.166 4.340 -0.003 0.000 0.206 195 L C 1.987 178.854 176.870 -0.004 0.000 1.074 195 L CA 1.143 55.963 54.840 -0.034 0.000 0.745 195 L CB -0.091 41.928 42.059 -0.067 0.000 0.898 195 L HN 0.204 nan 8.230 nan 0.000 0.433 196 L N 0.017 121.195 121.223 -0.074 0.000 2.131 196 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 196 L C 2.279 179.198 176.870 0.080 0.000 1.092 196 L CA 0.781 55.572 54.840 -0.082 0.000 0.759 196 L CB -0.802 41.126 42.059 -0.217 0.000 0.903 196 L HN 0.397 nan 8.230 nan 0.000 0.435 197 N N 0.454 119.182 118.700 0.047 0.000 2.135 197 N HA -0.092 4.646 4.740 -0.003 0.000 0.186 197 N C 1.949 177.519 175.510 0.100 0.000 1.027 197 N CA 1.482 54.581 53.050 0.081 0.000 0.849 197 N CB -0.256 38.276 38.487 0.075 0.000 1.002 197 N HN 0.250 nan 8.380 nan 0.000 0.425 198 A N 0.950 123.826 122.820 0.094 0.000 2.032 198 A HA -0.143 4.175 4.320 -0.003 0.000 0.221 198 A C 0.976 178.624 177.584 0.106 0.000 1.165 198 A CA 0.904 52.997 52.037 0.094 0.000 0.645 198 A CB -0.574 18.475 19.000 0.081 0.000 0.807 198 A HN 0.467 nan 8.150 nan 0.000 0.453 199 R N -1.621 118.976 120.500 0.162 0.000 3.059 199 R HA -0.161 4.177 4.340 -0.003 0.000 0.251 199 R C 0.012 176.363 176.300 0.085 0.000 0.886 199 R CA 0.161 56.349 56.100 0.148 0.000 0.634 199 R CB -1.854 28.461 30.300 0.026 0.000 1.282 199 R HN 0.854 nan 8.270 nan 0.000 0.487 200 A N 2.151 125.050 122.820 0.131 0.000 2.351 200 A HA 0.190 4.508 4.320 -0.003 0.000 0.257 200 A C 0.712 178.334 177.584 0.065 0.000 1.087 200 A CA 0.118 52.217 52.037 0.103 0.000 0.798 200 A CB 0.441 19.516 19.000 0.124 0.000 1.033 200 A HN 0.655 nan 8.150 nan 0.000 0.488 201 D N -0.215 120.207 120.400 0.037 0.000 2.117 201 D HA 0.044 4.682 4.640 -0.003 0.000 0.197 201 D C 0.038 176.338 176.300 0.001 0.000 0.987 201 D CA 1.527 55.524 54.000 -0.006 0.000 0.829 201 D CB -0.018 40.777 40.800 -0.008 0.000 0.961 201 D HN 0.216 nan 8.370 nan 0.000 0.460 202 V N 0.148 120.074 119.914 0.020 0.000 2.577 202 V HA 0.420 4.538 4.120 -0.003 0.000 0.303 202 V C -0.533 175.587 176.094 0.044 0.000 1.042 202 V CA -0.628 61.681 62.300 0.015 0.000 0.872 202 V CB 2.153 33.955 31.823 -0.036 0.000 0.998 202 V HN -0.090 nan 8.190 nan 0.000 0.423 203 T N 6.653 121.238 114.554 0.052 0.000 2.949 203 T HA 0.688 5.036 4.350 -0.003 0.000 0.300 203 T C -0.782 173.930 174.700 0.019 0.000 0.988 203 T CA -0.302 61.827 62.100 0.048 0.000 0.993 203 T CB 0.814 69.720 68.868 0.063 0.000 0.984 203 T HN 0.379 nan 8.240 nan 0.000 0.442 204 L N 2.494 123.748 121.223 0.052 0.000 2.408 204 L HA 0.943 5.281 4.340 -0.003 0.000 0.268 204 L C 0.536 177.492 176.870 0.144 0.000 0.986 204 L CA -0.679 54.239 54.840 0.130 0.000 0.820 204 L CB 2.214 44.427 42.059 0.257 0.000 1.303 204 L HN 0.892 nan 8.230 nan 0.000 0.411 205 G N 0.959 109.864 108.800 0.174 0.000 2.344 205 G HA2 0.428 4.386 3.960 -0.003 0.000 0.282 205 G HA3 0.428 4.386 3.960 -0.003 0.000 0.282 205 G C -0.936 174.025 174.900 0.102 0.000 1.281 205 G CA -0.060 45.136 45.100 0.159 0.000 0.877 205 G HN 0.834 nan 8.290 nan 0.000 0.494 206 G N -2.140 106.702 108.800 0.069 0.000 2.641 206 G HA2 0.646 4.604 3.960 -0.003 0.000 0.239 206 G HA3 0.646 4.604 3.960 -0.003 0.000 0.239 206 G C 1.078 175.985 174.900 0.012 0.000 1.402 206 G CA 0.651 45.775 45.100 0.039 0.000 1.046 206 G HN 2.417 nan 8.290 nan 0.000 0.565 207 G N -2.205 106.617 108.800 0.037 0.000 2.130 207 G HA2 0.144 4.102 3.960 -0.003 0.000 0.216 207 G HA3 0.144 4.102 3.960 -0.003 0.000 0.216 207 G C 1.133 176.120 174.900 0.146 0.000 0.999 207 G CA 1.027 46.175 45.100 0.080 0.000 0.686 207 G HN 1.560 nan 8.290 nan 0.000 0.515 208 A N 0.042 122.887 122.820 0.042 0.000 1.933 208 A HA 0.062 4.381 4.320 -0.003 0.000 0.218 208 A C 2.161 179.825 177.584 0.134 0.000 1.175 208 A CA 2.451 54.494 52.037 0.010 0.000 0.628 208 A CB -0.369 18.585 19.000 -0.076 0.000 0.814 208 A HN 0.690 nan 8.150 nan 0.000 0.444 209 K N -0.720 119.745 120.400 0.107 0.000 2.032 209 K HA -0.219 4.100 4.320 -0.003 0.000 0.218 209 K C 1.955 178.625 176.600 0.117 0.000 1.054 209 K CA 2.274 58.621 56.287 0.100 0.000 0.941 209 K CB -0.546 32.008 32.500 0.089 0.000 0.720 209 K HN 0.436 nan 8.250 nan 0.000 0.449 210 T N 0.543 115.175 114.554 0.129 0.000 2.849 210 T HA -0.134 4.214 4.350 -0.003 0.000 0.270 210 T C 1.381 176.067 174.700 -0.022 0.000 1.066 210 T CA 1.344 63.474 62.100 0.050 0.000 1.130 210 T CB -0.310 68.561 68.868 0.006 0.000 0.864 210 T HN 0.192 nan 8.240 nan 0.000 0.481 211 F N 1.321 121.241 119.950 -0.051 0.000 2.546 211 F HA 0.133 4.658 4.527 -0.003 0.000 0.298 211 F C 2.333 178.100 175.800 -0.054 0.000 1.120 211 F CA 0.255 58.210 58.000 -0.075 0.000 1.456 211 F CB -0.379 38.556 39.000 -0.109 0.000 1.088 211 F HN 0.149 nan 8.300 nan 0.000 0.572 212 A N -0.804 122.083 122.820 0.113 0.000 2.167 212 A HA -0.016 4.302 4.320 -0.003 0.000 0.214 212 A C 1.095 178.697 177.584 0.031 0.000 1.151 212 A CA 0.186 52.260 52.037 0.063 0.000 0.735 212 A CB -0.463 18.568 19.000 0.051 0.000 0.802 212 A HN 0.281 nan 8.150 nan 0.000 0.467 213 E N 0.456 120.661 120.200 0.009 0.000 2.391 213 E HA 0.321 4.669 4.350 -0.003 0.000 0.255 213 E C -0.116 176.480 176.600 -0.006 0.000 1.187 213 E CA 0.354 56.751 56.400 -0.005 0.000 0.941 213 E CB 0.512 30.198 29.700 -0.022 0.000 1.010 213 E HN 0.411 nan 8.360 nan 0.000 0.458 214 T N -1.818 112.737 114.554 0.002 0.000 2.829 214 T HA 0.603 4.951 4.350 -0.003 0.000 0.280 214 T C -0.212 174.499 174.700 0.017 0.000 0.999 214 T CA -1.126 60.983 62.100 0.015 0.000 0.983 214 T CB 1.627 70.510 68.868 0.023 0.000 0.968 214 T HN 0.490 nan 8.240 nan 0.000 0.446 215 A N 2.410 125.252 122.820 0.036 0.000 2.488 215 A HA 0.449 4.767 4.320 -0.003 0.000 0.249 215 A C 1.549 179.159 177.584 0.043 0.000 1.083 215 A CA -0.030 52.036 52.037 0.048 0.000 0.768 215 A CB -0.214 18.847 19.000 0.102 0.000 1.017 215 A HN 1.136 nan 8.150 nan 0.000 0.496 216 T N -0.613 113.960 114.554 0.032 0.000 3.113 216 T HA 0.494 4.843 4.350 -0.003 0.000 0.256 216 T C 0.611 175.326 174.700 0.024 0.000 1.131 216 T CA 0.855 62.969 62.100 0.023 0.000 1.074 216 T CB -0.292 68.585 68.868 0.015 0.000 0.944 216 T HN 1.747 nan 8.240 nan 0.000 0.516 217 A N -0.550 122.291 122.820 0.035 0.000 2.588 217 A HA 0.792 5.111 4.320 -0.003 0.000 0.309 217 A C 0.324 177.932 177.584 0.041 0.000 1.173 217 A CA -0.236 51.817 52.037 0.026 0.000 0.631 217 A CB 0.421 19.431 19.000 0.017 0.000 1.364 217 A HN 1.524 nan 8.150 nan 0.000 0.526 218 G N -0.871 107.936 108.800 0.010 0.000 2.828 218 G HA2 -0.025 3.934 3.960 -0.003 0.000 0.463 218 G HA3 -0.025 3.934 3.960 -0.003 0.000 0.463 218 G C 0.487 175.318 174.900 -0.115 0.000 1.394 218 G CA 0.832 45.926 45.100 -0.011 0.000 0.862 218 G HN 1.482 nan 8.290 nan 0.000 0.540 219 E N -0.879 119.121 120.200 -0.334 0.000 2.209 219 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 219 E C 0.869 177.063 176.600 -0.677 0.000 0.993 219 E CA 1.618 57.611 56.400 -0.678 0.000 0.819 219 E CB -0.060 28.883 29.700 -1.261 0.000 0.745 219 E HN 0.542 nan 8.360 nan 0.000 0.477 220 W N 1.911 123.216 121.300 0.009 0.000 2.764 220 W HA 0.223 4.883 4.660 -0.001 0.000 0.427 220 W C 0.220 176.741 176.519 0.003 0.000 0.896 220 W CA -0.728 56.623 57.345 0.009 0.000 2.307 220 W CB -0.455 29.013 29.460 0.013 0.000 1.192 220 W HN 0.121 nan 8.180 nan 0.000 0.731 221 Q N 0.207 120.072 119.800 0.108 0.000 2.349 221 Q HA 0.261 4.599 4.340 -0.003 0.000 0.287 221 Q C 1.501 177.544 176.000 0.072 0.000 1.044 221 Q CA 2.131 57.979 55.803 0.075 0.000 0.918 221 Q CB 0.703 29.456 28.738 0.025 0.000 1.242 221 Q HN 0.480 nan 8.270 nan 0.000 0.405 222 G N 2.824 111.661 108.800 0.061 0.000 2.347 222 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.247 222 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.247 222 G C -0.164 174.773 174.900 0.061 0.000 1.037 222 G CA 0.381 45.512 45.100 0.050 0.000 0.622 222 G HN 0.548 nan 8.290 nan 0.000 0.521 223 K N 1.888 122.343 120.400 0.092 0.000 2.098 223 K HA 0.524 4.842 4.320 -0.003 0.000 0.257 223 K C 0.972 177.612 176.600 0.068 0.000 0.999 223 K CA 0.357 56.699 56.287 0.092 0.000 0.924 223 K CB 0.727 33.314 32.500 0.145 0.000 1.028 223 K HN 0.546 nan 8.250 nan 0.000 0.466 224 T N -1.593 112.990 114.554 0.048 0.000 2.868 224 T HA 0.208 4.557 4.350 -0.003 0.000 0.292 224 T C 1.757 176.468 174.700 0.019 0.000 1.028 224 T CA -0.634 61.485 62.100 0.032 0.000 1.059 224 T CB 0.426 69.314 68.868 0.035 0.000 0.991 224 T HN 0.425 nan 8.240 nan 0.000 0.531 225 L N 0.147 121.366 121.223 -0.005 0.000 2.191 225 L HA -0.052 4.286 4.340 -0.003 0.000 0.212 225 L C 3.096 180.006 176.870 0.068 0.000 1.103 225 L CA 1.228 56.039 54.840 -0.048 0.000 0.769 225 L CB -0.576 41.357 42.059 -0.210 0.000 0.908 225 L HN 0.771 nan 8.230 nan 0.000 0.438 226 R N 0.614 121.190 120.500 0.127 0.000 2.066 226 R HA -0.163 4.175 4.340 -0.003 0.000 0.232 226 R C 2.125 178.427 176.300 0.003 0.000 1.131 226 R CA 1.477 57.632 56.100 0.091 0.000 0.955 226 R CB -0.036 30.292 30.300 0.046 0.000 0.851 226 R HN 0.373 nan 8.270 nan 0.000 0.432 227 E N 0.219 120.423 120.200 0.006 0.000 2.077 227 E HA -0.285 4.063 4.350 -0.003 0.000 0.193 227 E C 2.063 178.639 176.600 -0.040 0.000 0.989 227 E CA 1.408 57.809 56.400 0.002 0.000 0.800 227 E CB -0.087 29.634 29.700 0.034 0.000 0.746 227 E HN 0.453 nan 8.360 nan 0.000 0.452 228 Q N 0.685 120.423 119.800 -0.103 0.000 2.061 228 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 228 Q C 2.187 177.989 176.000 -0.331 0.000 0.984 228 Q CA 1.622 57.215 55.803 -0.350 0.000 0.846 228 Q CB -0.169 28.305 28.738 -0.440 0.000 0.902 228 Q HN 0.243 nan 8.270 nan 0.000 0.421 229 A N 0.735 123.435 122.820 -0.199 0.000 1.892 229 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 229 A C 1.973 179.564 177.584 0.012 0.000 1.188 229 A CA 1.912 53.856 52.037 -0.156 0.000 0.631 229 A CB -0.685 18.184 19.000 -0.218 0.000 0.822 229 A HN 0.598 nan 8.150 nan 0.000 0.447 230 Q N -0.906 118.883 119.800 -0.018 0.000 2.079 230 Q HA -0.044 4.294 4.340 -0.003 0.000 0.200 230 Q C 2.374 178.392 176.000 0.029 0.000 0.974 230 Q CA 1.227 57.041 55.803 0.017 0.000 0.840 230 Q CB -0.367 28.372 28.738 0.002 0.000 0.898 230 Q HN 0.680 nan 8.270 nan 0.000 0.430 231 A N 1.227 124.052 122.820 0.009 0.000 2.067 231 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 231 A C 1.802 179.429 177.584 0.073 0.000 1.158 231 A CA 0.977 53.053 52.037 0.064 0.000 0.661 231 A CB -0.196 18.881 19.000 0.128 0.000 0.801 231 A HN 0.187 nan 8.150 nan 0.000 0.452 232 R N -1.679 118.821 120.500 0.001 0.000 2.317 232 R HA 0.234 4.572 4.340 -0.003 0.000 0.208 232 R C 1.183 177.502 176.300 0.032 0.000 0.914 232 R CA 0.547 56.664 56.100 0.029 0.000 1.060 232 R CB 0.115 30.386 30.300 -0.049 0.000 1.015 232 R HN 0.639 nan 8.270 nan 0.000 0.498 233 G N -0.062 108.762 108.800 0.040 0.000 2.179 233 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.220 233 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.220 233 G C -0.223 174.648 174.900 -0.049 0.000 0.990 233 G CA -0.555 44.533 45.100 -0.019 0.000 0.646 233 G HN 0.230 nan 8.290 nan 0.000 0.517 234 Y N 1.449 121.714 120.300 -0.059 0.000 2.497 234 Y HA 0.400 4.948 4.550 -0.003 0.000 0.334 234 Y C 1.351 177.209 175.900 -0.070 0.000 1.199 234 Y CA 0.449 58.509 58.100 -0.066 0.000 1.425 234 Y CB 0.587 38.997 38.460 -0.083 0.000 1.291 234 Y HN 0.222 nan 8.280 nan 0.000 0.562 235 Q N 3.860 123.707 119.800 0.079 0.000 2.349 235 Q HA 0.332 4.671 4.340 -0.003 0.000 0.254 235 Q C -1.033 174.963 176.000 -0.006 0.000 0.980 235 Q CA -0.322 55.492 55.803 0.017 0.000 0.924 235 Q CB 0.883 29.617 28.738 -0.007 0.000 1.209 235 Q HN 0.509 nan 8.270 nan 0.000 0.445 236 L N 3.127 124.323 121.223 -0.045 0.000 2.292 236 L HA 0.505 4.844 4.340 -0.003 0.000 0.284 236 L C -0.455 176.341 176.870 -0.124 0.000 1.065 236 L CA -0.702 54.066 54.840 -0.121 0.000 0.806 236 L CB 1.196 43.169 42.059 -0.144 0.000 1.175 236 L HN 0.318 nan 8.230 nan 0.000 0.431 237 V N 2.082 121.881 119.914 -0.192 0.000 2.760 237 V HA 0.290 4.408 4.120 -0.003 0.000 0.309 237 V C 0.108 176.027 176.094 -0.291 0.000 1.077 237 V CA -0.254 61.954 62.300 -0.154 0.000 0.910 237 V CB 2.124 33.911 31.823 -0.060 0.000 1.008 237 V HN 0.849 nan 8.190 nan 0.000 0.424 238 S N 2.121 117.740 115.700 -0.135 0.000 2.666 238 S HA 0.285 4.753 4.470 -0.003 0.000 0.239 238 S C -0.241 174.455 174.600 0.160 0.000 1.031 238 S CA -0.255 57.874 58.200 -0.118 0.000 1.015 238 S CB 0.057 63.202 63.200 -0.091 0.000 0.981 238 S HN 1.036 nan 8.310 nan 0.000 0.547 239 D N -0.965 119.603 120.400 0.279 0.000 2.639 239 D HA 0.671 5.309 4.640 -0.003 0.000 0.271 239 D C 0.718 177.134 176.300 0.193 0.000 1.254 239 D CA -0.534 53.626 54.000 0.266 0.000 0.810 239 D CB 0.583 41.449 40.800 0.109 0.000 1.351 239 D HN -0.127 nan 8.370 nan 0.000 0.427 240 A N 0.623 123.456 122.820 0.022 0.000 1.883 240 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 240 A C 2.231 179.811 177.584 -0.007 0.000 1.186 240 A CA 2.686 54.688 52.037 -0.059 0.000 0.624 240 A CB -1.466 17.476 19.000 -0.097 0.000 0.822 240 A HN 0.790 nan 8.150 nan 0.000 0.444 241 A N 0.395 123.220 122.820 0.008 0.000 1.859 241 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 241 A C 2.543 180.138 177.584 0.019 0.000 1.198 241 A CA 2.959 55.001 52.037 0.008 0.000 0.629 241 A CB -1.255 17.750 19.000 0.009 0.000 0.830 241 A HN 1.025 nan 8.150 nan 0.000 0.446 242 S N -0.248 115.475 115.700 0.038 0.000 2.382 242 S HA -0.151 4.317 4.470 -0.003 0.000 0.228 242 S C 1.826 176.455 174.600 0.049 0.000 1.027 242 S CA 1.403 59.625 58.200 0.037 0.000 0.991 242 S CB -0.717 62.505 63.200 0.036 0.000 0.823 242 S HN 0.487 nan 8.310 nan 0.000 0.469 243 L N 2.858 124.134 121.223 0.090 0.000 2.012 243 L HA -0.023 4.315 4.340 -0.003 0.000 0.210 243 L C 2.000 178.887 176.870 0.027 0.000 1.073 243 L CA 2.135 57.033 54.840 0.096 0.000 0.748 243 L CB -1.363 40.773 42.059 0.128 0.000 0.891 243 L HN 0.305 nan 8.230 nan 0.000 0.431 244 N N -1.248 117.454 118.700 0.003 0.000 2.453 244 N HA -0.121 4.618 4.740 -0.003 0.000 0.183 244 N C 1.528 177.032 175.510 -0.010 0.000 1.041 244 N CA 1.100 54.142 53.050 -0.015 0.000 0.900 244 N CB -0.025 38.449 38.487 -0.022 0.000 0.961 244 N HN 0.407 nan 8.380 nan 0.000 0.443 245 S N -0.914 114.785 115.700 -0.001 0.000 2.527 245 S HA 0.090 4.559 4.470 -0.003 0.000 0.222 245 S C 0.346 174.942 174.600 -0.006 0.000 0.985 245 S CA -0.098 58.100 58.200 -0.003 0.000 0.921 245 S CB 0.304 63.505 63.200 0.001 0.000 0.772 245 S HN 0.050 nan 8.310 nan 0.000 0.529 246 V N 3.661 123.572 119.914 -0.006 0.000 2.479 246 V HA 0.064 4.182 4.120 -0.003 0.000 0.281 246 V C 1.564 177.646 176.094 -0.020 0.000 1.031 246 V CA 0.557 62.850 62.300 -0.012 0.000 1.038 246 V CB 0.618 32.436 31.823 -0.010 0.000 0.981 246 V HN 0.550 nan 8.190 nan 0.000 0.478 247 T N 1.295 115.837 114.554 -0.020 0.000 3.040 247 T HA 0.168 4.516 4.350 -0.003 0.000 0.252 247 T C 0.371 175.055 174.700 -0.027 0.000 1.064 247 T CA 0.274 62.360 62.100 -0.022 0.000 1.110 247 T CB 0.120 68.978 68.868 -0.016 0.000 0.921 247 T HN 0.813 nan 8.240 nan 0.000 0.480 248 E N 0.117 120.300 120.200 -0.029 0.000 2.390 248 E HA 0.693 5.042 4.350 -0.003 0.000 0.277 248 E C -1.793 174.783 176.600 -0.039 0.000 0.939 248 E CA -1.632 54.748 56.400 -0.034 0.000 0.769 248 E CB 1.968 31.652 29.700 -0.027 0.000 1.251 248 E HN 0.196 nan 8.360 nan 0.000 0.450 249 A N 2.368 125.160 122.820 -0.047 0.000 2.429 249 A HA 0.702 5.021 4.320 -0.003 0.000 0.289 249 A C -1.379 176.175 177.584 -0.051 0.000 1.043 249 A CA -0.603 51.403 52.037 -0.052 0.000 0.722 249 A CB 0.736 19.702 19.000 -0.056 0.000 1.243 249 A HN 0.828 nan 8.150 nan 0.000 0.415 250 N N 0.646 119.311 118.700 -0.058 0.000 3.277 250 N HA 0.274 5.013 4.740 -0.003 0.000 0.278 250 N C 0.251 175.715 175.510 -0.077 0.000 1.544 250 N CA -0.735 52.285 53.050 -0.051 0.000 0.869 250 N CB 0.379 38.845 38.487 -0.035 0.000 1.584 250 N HN 0.151 nan 8.380 nan 0.000 0.564 251 Q N -0.446 119.317 119.800 -0.061 0.000 2.234 251 Q HA -0.116 4.222 4.340 -0.003 0.000 0.206 251 Q C 0.955 176.893 176.000 -0.103 0.000 0.980 251 Q CA 1.826 57.581 55.803 -0.081 0.000 0.869 251 Q CB -0.325 28.387 28.738 -0.042 0.000 0.912 251 Q HN 0.656 nan 8.270 nan 0.000 0.436 252 Q N -0.004 119.749 119.800 -0.078 0.000 2.212 252 Q HA 0.059 4.397 4.340 -0.003 0.000 0.199 252 Q C 0.291 176.234 176.000 -0.095 0.000 0.950 252 Q CA 0.890 56.650 55.803 -0.071 0.000 0.863 252 Q CB 0.447 29.160 28.738 -0.042 0.000 0.944 252 Q HN 0.037 nan 8.270 nan 0.000 0.465 253 K N 1.069 121.407 120.400 -0.104 0.000 2.920 253 K HA 0.264 4.582 4.320 -0.003 0.000 0.175 253 K C -2.719 173.801 176.600 -0.133 0.000 1.099 253 K CA -1.564 54.658 56.287 -0.108 0.000 0.939 253 K CB 1.743 34.205 32.500 -0.063 0.000 1.148 253 K HN 0.036 nan 8.250 nan 0.000 0.613 254 P HA 0.056 nan 4.420 nan 0.000 0.275 254 P C -0.449 176.800 177.300 -0.084 0.000 1.228 254 P CA -0.358 62.602 63.100 -0.232 0.000 0.786 254 P CB 1.285 32.650 31.700 -0.558 0.000 0.927 255 L N 3.888 125.110 121.223 -0.001 0.000 2.289 255 L HA 0.409 4.747 4.340 -0.003 0.000 0.285 255 L C -0.508 176.416 176.870 0.090 0.000 1.049 255 L CA -0.994 53.868 54.840 0.036 0.000 0.804 255 L CB 0.983 43.044 42.059 0.003 0.000 1.195 255 L HN 0.267 nan 8.230 nan 0.000 0.428 256 L N 4.963 126.211 121.223 0.040 0.000 2.427 256 L HA 0.581 4.919 4.340 -0.003 0.000 0.264 256 L C -0.345 176.373 176.870 -0.253 0.000 0.989 256 L CA -0.026 54.767 54.840 -0.079 0.000 0.865 256 L CB 1.487 43.464 42.059 -0.136 0.000 1.209 256 L HN 0.504 nan 8.230 nan 0.000 0.430 257 G N 5.844 114.449 108.800 -0.325 0.000 2.415 257 G HA2 0.554 4.512 3.960 -0.003 0.000 0.317 257 G HA3 0.554 4.512 3.960 -0.003 0.000 0.317 257 G C -0.972 173.308 174.900 -1.033 0.000 1.152 257 G CA -0.424 44.239 45.100 -0.729 0.000 0.956 257 G HN 0.520 nan 8.290 nan 0.000 0.458 258 L N 3.088 123.738 121.223 -0.955 0.000 2.283 258 L HA 0.342 4.680 4.340 -0.003 0.000 0.281 258 L C -0.098 176.391 176.870 -0.635 0.000 1.033 258 L CA -0.687 53.747 54.840 -0.677 0.000 0.848 258 L CB 0.802 42.537 42.059 -0.540 0.000 1.226 258 L HN 0.533 nan 8.230 nan 0.000 0.429 259 F N 1.721 121.622 119.950 -0.081 0.000 2.693 259 F HA 0.531 5.056 4.527 -0.003 0.000 0.303 259 F C 1.014 176.790 175.800 -0.040 0.000 1.097 259 F CA -0.339 57.627 58.000 -0.057 0.000 1.330 259 F CB 0.251 39.221 39.000 -0.049 0.000 1.067 259 F HN 0.468 nan 8.300 nan 0.000 0.565 260 A N -0.621 122.238 122.820 0.064 0.000 2.590 260 A HA 0.354 4.672 4.320 -0.003 0.000 0.294 260 A C 0.004 177.602 177.584 0.024 0.000 1.046 260 A CA -0.735 51.333 52.037 0.052 0.000 0.684 260 A CB 0.369 19.414 19.000 0.074 0.000 1.279 260 A HN -0.052 nan 8.150 nan 0.000 0.415 261 D N 0.692 121.109 120.400 0.029 0.000 2.084 261 D HA 0.016 4.654 4.640 -0.003 0.000 0.194 261 D C 1.493 177.827 176.300 0.057 0.000 0.990 261 D CA 2.508 56.529 54.000 0.036 0.000 0.826 261 D CB 0.002 40.823 40.800 0.036 0.000 0.971 261 D HN 0.725 nan 8.370 nan 0.000 0.453 262 G N 0.148 108.983 108.800 0.059 0.000 3.392 262 G HA2 0.127 4.085 3.960 -0.003 0.000 0.188 262 G HA3 0.127 4.085 3.960 -0.003 0.000 0.188 262 G C 0.201 175.142 174.900 0.068 0.000 1.485 262 G CA -0.366 44.779 45.100 0.074 0.000 0.943 262 G HN 0.027 nan 8.290 nan 0.000 0.627 263 N N 0.645 119.385 118.700 0.067 0.000 2.525 263 N HA 0.213 4.951 4.740 -0.003 0.000 0.271 263 N C 0.280 175.822 175.510 0.052 0.000 1.194 263 N CA 0.056 53.143 53.050 0.060 0.000 0.964 263 N CB 1.082 39.604 38.487 0.059 0.000 1.126 263 N HN 0.274 nan 8.380 nan 0.000 0.452 264 M N 1.365 120.996 119.600 0.050 0.000 2.207 264 M HA 0.157 4.635 4.480 -0.003 0.000 0.311 264 M C -1.869 174.446 176.300 0.026 0.000 1.127 264 M CA -1.023 54.303 55.300 0.044 0.000 1.181 264 M CB -0.208 32.417 32.600 0.041 0.000 1.409 264 M HN 0.205 nan 8.290 nan 0.000 0.461 265 P HA 0.082 nan 4.420 nan 0.000 0.268 265 P C -0.897 176.404 177.300 0.002 0.000 1.205 265 P CA -0.268 62.841 63.100 0.015 0.000 0.771 265 P CB 0.366 32.075 31.700 0.016 0.000 0.858 266 V N 4.051 123.969 119.914 0.008 0.000 2.775 266 V HA 0.083 4.201 4.120 -0.003 0.000 0.299 266 V C 2.047 178.147 176.094 0.009 0.000 1.062 266 V CA 0.087 62.384 62.300 -0.005 0.000 1.063 266 V CB 0.852 32.680 31.823 0.008 0.000 0.994 266 V HN 0.592 nan 8.190 nan 0.000 0.483 267 R N 2.622 123.098 120.500 -0.040 0.000 2.066 267 R HA -0.052 4.286 4.340 -0.003 0.000 0.232 267 R C -0.233 176.214 176.300 0.246 0.000 1.131 267 R CA 1.152 57.244 56.100 -0.012 0.000 0.955 267 R CB 0.190 30.341 30.300 -0.249 0.000 0.851 267 R HN 0.608 nan 8.270 nan 0.000 0.432 268 W N 0.507 121.797 121.300 -0.016 0.000 2.736 268 W HA 0.457 5.116 4.660 -0.003 0.000 0.335 268 W C -0.815 175.692 176.519 -0.021 0.000 1.059 268 W CA -1.007 56.329 57.345 -0.015 0.000 1.226 268 W CB 0.775 30.220 29.460 -0.026 0.000 1.416 268 W HN -0.064 nan 8.180 nan 0.000 0.505 269 L N 2.082 123.427 121.223 0.204 0.000 2.334 269 L HA 1.007 5.346 4.340 -0.003 0.000 0.272 269 L C 0.633 177.545 176.870 0.071 0.000 1.020 269 L CA -0.725 54.177 54.840 0.104 0.000 0.812 269 L CB 1.707 43.804 42.059 0.064 0.000 1.264 269 L HN 0.534 nan 8.230 nan 0.000 0.439 270 G N 1.035 109.864 108.800 0.048 0.000 2.579 270 G HA2 0.515 4.473 3.960 -0.003 0.000 0.292 270 G HA3 0.515 4.473 3.960 -0.003 0.000 0.292 270 G C -3.169 171.744 174.900 0.023 0.000 1.484 270 G CA -0.608 44.510 45.100 0.030 0.000 0.813 270 G HN 0.303 nan 8.290 nan 0.000 0.515 271 P HA 0.265 nan 4.420 nan 0.000 0.274 271 P C -0.429 176.878 177.300 0.012 0.000 1.237 271 P CA -0.352 62.758 63.100 0.017 0.000 0.793 271 P CB 1.539 33.252 31.700 0.022 0.000 0.977 272 K N 0.951 121.352 120.400 0.002 0.000 2.258 272 K HA 0.384 4.702 4.320 -0.003 0.000 0.264 272 K C 0.111 176.712 176.600 0.001 0.000 1.007 272 K CA -0.532 55.743 56.287 -0.020 0.000 0.941 272 K CB 0.355 32.839 32.500 -0.026 0.000 0.966 272 K HN 0.556 nan 8.250 nan 0.000 0.480 273 A N 2.021 124.833 122.820 -0.014 0.000 2.445 273 A HA 0.251 4.569 4.320 -0.003 0.000 0.242 273 A C -0.043 177.579 177.584 0.063 0.000 1.075 273 A CA 0.142 52.212 52.037 0.056 0.000 0.777 273 A CB 0.109 19.179 19.000 0.116 0.000 1.013 273 A HN 0.847 nan 8.150 nan 0.000 0.493 274 T N -1.422 113.189 114.554 0.095 0.000 2.887 274 T HA 0.490 4.838 4.350 -0.003 0.000 0.292 274 T C -0.583 174.209 174.700 0.154 0.000 1.087 274 T CA -0.558 61.610 62.100 0.112 0.000 1.009 274 T CB 0.691 69.614 68.868 0.093 0.000 1.203 274 T HN 0.649 nan 8.240 nan 0.000 0.518 275 Y N 1.955 122.281 120.300 0.043 0.000 2.650 275 Y HA 0.135 4.683 4.550 -0.003 0.000 0.331 275 Y C 1.377 177.337 175.900 0.099 0.000 1.165 275 Y CA 0.613 58.725 58.100 0.020 0.000 1.473 275 Y CB -1.014 37.403 38.460 -0.071 0.000 1.224 275 Y HN 1.004 nan 8.280 nan 0.000 0.533 276 H N 2.073 120.842 119.070 -0.501 0.000 2.958 276 H HA -0.226 4.328 4.556 -0.003 0.000 0.274 276 H C 1.528 176.768 175.328 -0.146 0.000 1.184 276 H CA 0.015 55.829 56.048 -0.391 0.000 1.143 276 H CB -1.029 28.428 29.762 -0.507 0.000 1.297 276 H HN 0.980 nan 8.280 nan 0.000 0.356 277 G N 1.244 110.072 108.800 0.046 0.000 2.475 277 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.220 277 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.220 277 G C 1.632 176.550 174.900 0.030 0.000 1.125 277 G CA 1.076 46.206 45.100 0.050 0.000 0.755 277 G HN 0.697 nan 8.290 nan 0.000 0.565 278 N N 1.324 120.032 118.700 0.013 0.000 2.354 278 N HA -0.050 4.688 4.740 -0.003 0.000 0.179 278 N C 2.178 177.672 175.510 -0.027 0.000 1.021 278 N CA 1.449 54.499 53.050 -0.001 0.000 0.887 278 N CB -0.356 38.128 38.487 -0.005 0.000 0.974 278 N HN 0.623 nan 8.380 nan 0.000 0.437 279 I N -3.188 117.347 120.570 -0.058 0.000 3.339 279 I HA 0.206 4.374 4.170 -0.003 0.000 0.285 279 I C 0.773 176.868 176.117 -0.037 0.000 1.201 279 I CA 0.440 61.696 61.300 -0.073 0.000 1.434 279 I CB 0.073 37.980 38.000 -0.155 0.000 1.152 279 I HN -0.299 nan 8.210 nan 0.000 0.443 280 D N 1.937 122.330 120.400 -0.012 0.000 2.216 280 D HA 0.104 4.743 4.640 -0.003 0.000 0.208 280 D C 0.565 176.876 176.300 0.019 0.000 0.960 280 D CA 0.925 54.934 54.000 0.015 0.000 0.861 280 D CB 0.309 41.136 40.800 0.045 0.000 0.985 280 D HN 0.399 nan 8.370 nan 0.000 0.493 281 K N 0.849 121.262 120.400 0.021 0.000 2.123 281 K HA 0.444 4.762 4.320 -0.003 0.000 0.248 281 K C -2.416 174.195 176.600 0.019 0.000 0.969 281 K CA -1.656 54.645 56.287 0.024 0.000 0.882 281 K CB 1.180 33.699 32.500 0.032 0.000 1.080 281 K HN -0.166 nan 8.250 nan 0.000 0.441 282 P HA 0.048 nan 4.420 nan 0.000 0.273 282 P C -1.169 176.145 177.300 0.024 0.000 1.250 282 P CA -0.418 62.692 63.100 0.017 0.000 0.793 282 P CB 0.499 32.207 31.700 0.015 0.000 1.011 283 A N 1.105 123.939 122.820 0.024 0.000 2.477 283 A HA 0.317 4.635 4.320 -0.003 0.000 0.246 283 A C -0.023 177.587 177.584 0.044 0.000 1.078 283 A CA -0.152 51.907 52.037 0.037 0.000 0.770 283 A CB -0.270 18.750 19.000 0.032 0.000 1.011 283 A HN 0.354 nan 8.150 nan 0.000 0.494 284 V N 2.196 122.148 119.914 0.064 0.000 2.644 284 V HA 0.480 4.598 4.120 -0.003 0.000 0.295 284 V C 0.449 176.607 176.094 0.106 0.000 1.053 284 V CA -0.123 62.217 62.300 0.067 0.000 0.987 284 V CB 1.730 33.590 31.823 0.061 0.000 1.006 284 V HN 0.927 nan 8.190 nan 0.000 0.472 285 T N 3.099 117.699 114.554 0.076 0.000 2.847 285 T HA 0.281 4.629 4.350 -0.003 0.000 0.291 285 T C -0.181 174.542 174.700 0.037 0.000 0.998 285 T CA -0.331 61.827 62.100 0.097 0.000 0.967 285 T CB 0.678 69.559 68.868 0.022 0.000 0.954 285 T HN 0.760 nan 8.240 nan 0.000 0.441 286 c N 2.708 121.334 118.600 0.044 0.000 2.679 286 c HA 0.522 5.090 4.570 -0.003 0.000 0.417 286 c C 1.338 175.278 174.090 -0.249 0.000 1.302 286 c CA -0.344 55.908 56.329 -0.128 0.000 1.973 286 c CB -0.262 42.099 42.510 -0.250 0.000 2.715 286 c HN 0.877 nan 8.230 nan 0.000 0.628 287 T N 2.725 117.161 114.554 -0.197 0.000 2.861 287 T HA 0.488 4.836 4.350 -0.003 0.000 0.287 287 T C -2.840 171.774 174.700 -0.144 0.000 1.003 287 T CA -1.362 60.626 62.100 -0.187 0.000 0.977 287 T CB 1.299 70.119 68.868 -0.080 0.000 0.996 287 T HN 0.403 nan 8.240 nan 0.000 0.448 288 P HA 0.148 nan 4.420 nan 0.000 0.266 288 P C -0.730 176.621 177.300 0.085 0.000 1.195 288 P CA -0.259 62.870 63.100 0.048 0.000 0.768 288 P CB 0.311 32.034 31.700 0.039 0.000 0.838 289 N N 4.268 123.055 118.700 0.145 0.000 2.420 289 N HA 0.096 4.834 4.740 -0.003 0.000 0.262 289 N C -1.750 173.798 175.510 0.064 0.000 1.144 289 N CA -2.067 51.039 53.050 0.093 0.000 0.952 289 N CB 0.156 38.701 38.487 0.097 0.000 1.081 289 N HN 0.175 nan 8.380 nan 0.000 0.480 290 P HA -0.066 nan 4.420 nan 0.000 0.226 290 P C 0.368 177.684 177.300 0.027 0.000 1.153 290 P CA 1.115 64.233 63.100 0.030 0.000 0.777 290 P CB 0.236 31.949 31.700 0.022 0.000 0.794 291 Q N -0.321 119.497 119.800 0.030 0.000 2.515 291 Q HA -0.047 4.291 4.340 -0.003 0.000 0.212 291 Q C 1.882 177.896 176.000 0.023 0.000 0.970 291 Q CA 0.390 56.208 55.803 0.025 0.000 0.941 291 Q CB -0.303 28.451 28.738 0.026 0.000 0.998 291 Q HN 0.454 nan 8.270 nan 0.000 0.518 292 R N 0.410 120.926 120.500 0.027 0.000 2.276 292 R HA 0.076 4.414 4.340 -0.003 0.000 0.196 292 R C -0.187 176.115 176.300 0.005 0.000 0.961 292 R CA 0.080 56.191 56.100 0.019 0.000 1.024 292 R CB -0.170 30.148 30.300 0.029 0.000 0.940 292 R HN 0.043 nan 8.270 nan 0.000 0.480 293 N N 1.398 120.102 118.700 0.006 0.000 4.349 293 N HA -0.142 4.596 4.740 -0.003 0.000 0.331 293 N C -0.664 174.837 175.510 -0.014 0.000 1.863 293 N CA 1.050 54.099 53.050 -0.002 0.000 3.061 293 N CB -0.089 38.398 38.487 -0.000 0.000 0.322 293 N HN 0.340 nan 8.380 nan 0.000 0.864 294 D N 0.304 120.698 120.400 -0.010 0.000 2.310 294 D HA -0.091 4.548 4.640 -0.003 0.000 0.212 294 D C 1.709 177.994 176.300 -0.026 0.000 0.965 294 D CA 1.603 55.591 54.000 -0.019 0.000 0.879 294 D CB 0.021 40.813 40.800 -0.013 0.000 0.921 294 D HN 0.607 nan 8.370 nan 0.000 0.510 295 S N -0.167 115.524 115.700 -0.016 0.000 2.461 295 S HA -0.008 4.461 4.470 -0.003 0.000 0.228 295 S C 0.953 175.538 174.600 -0.024 0.000 1.005 295 S CA -0.110 58.085 58.200 -0.009 0.000 0.942 295 S CB 0.150 63.356 63.200 0.010 0.000 0.776 295 S HN -0.097 nan 8.310 nan 0.000 0.514 296 V N 5.133 125.019 119.914 -0.047 0.000 2.350 296 V HA 0.422 4.540 4.120 -0.003 0.000 0.276 296 V C -2.186 173.799 176.094 -0.182 0.000 1.028 296 V CA -2.228 60.014 62.300 -0.097 0.000 0.860 296 V CB 1.040 32.834 31.823 -0.049 0.000 0.990 296 V HN 0.320 nan 8.190 nan 0.000 0.453 297 P HA 0.147 nan 4.420 nan 0.000 0.271 297 P C 0.098 177.229 177.300 -0.281 0.000 1.218 297 P CA 0.069 62.963 63.100 -0.343 0.000 0.780 297 P CB 0.777 32.144 31.700 -0.554 0.000 0.901 298 T N -0.096 114.343 114.554 -0.193 0.000 2.816 298 T HA 0.105 4.453 4.350 -0.003 0.000 0.282 298 T C 1.303 175.906 174.700 -0.161 0.000 0.993 298 T CA -0.727 61.282 62.100 -0.151 0.000 0.994 298 T CB 0.355 69.156 68.868 -0.112 0.000 1.025 298 T HN 0.181 nan 8.240 nan 0.000 0.529 299 L N 1.351 122.492 121.223 -0.136 0.000 2.079 299 L HA 0.071 4.409 4.340 -0.003 0.000 0.210 299 L C 2.735 179.532 176.870 -0.122 0.000 1.081 299 L CA 2.348 57.113 54.840 -0.124 0.000 0.752 299 L CB -1.510 40.479 42.059 -0.116 0.000 0.896 299 L HN 0.935 nan 8.230 nan 0.000 0.433 300 A N -1.406 121.343 122.820 -0.118 0.000 1.930 300 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 300 A C 2.185 179.705 177.584 -0.106 0.000 1.175 300 A CA 1.698 53.672 52.037 -0.105 0.000 0.627 300 A CB -0.463 18.482 19.000 -0.092 0.000 0.815 300 A HN 0.649 nan 8.150 nan 0.000 0.443 301 Q N -0.970 118.759 119.800 -0.119 0.000 2.046 301 Q HA -0.065 4.274 4.340 -0.003 0.000 0.200 301 Q C 2.224 178.141 176.000 -0.137 0.000 0.975 301 Q CA 1.542 57.271 55.803 -0.124 0.000 0.836 301 Q CB -0.256 28.398 28.738 -0.141 0.000 0.896 301 Q HN 0.689 nan 8.270 nan 0.000 0.428 302 M N -0.152 119.352 119.600 -0.160 0.000 2.117 302 M HA -0.154 4.324 4.480 -0.003 0.000 0.262 302 M C 2.124 178.356 176.300 -0.112 0.000 1.065 302 M CA 1.335 56.553 55.300 -0.137 0.000 1.114 302 M CB -0.379 32.142 32.600 -0.131 0.000 1.361 302 M HN 0.189 nan 8.290 nan 0.000 0.408 303 T N -0.147 114.338 114.554 -0.116 0.000 2.746 303 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 303 T C 1.312 175.925 174.700 -0.146 0.000 1.039 303 T CA 1.691 63.718 62.100 -0.122 0.000 1.142 303 T CB -0.338 68.464 68.868 -0.110 0.000 0.866 303 T HN 0.343 nan 8.240 nan 0.000 0.444 304 D N 0.411 120.734 120.400 -0.128 0.000 2.117 304 D HA -0.058 4.580 4.640 -0.003 0.000 0.198 304 D C 2.185 178.395 176.300 -0.150 0.000 0.982 304 D CA 0.932 54.854 54.000 -0.130 0.000 0.828 304 D CB -0.048 40.697 40.800 -0.093 0.000 0.967 304 D HN 0.081 nan 8.370 nan 0.000 0.464 305 K N 0.438 120.761 120.400 -0.129 0.000 2.057 305 K HA 0.025 4.344 4.320 -0.003 0.000 0.207 305 K C 1.786 178.291 176.600 -0.159 0.000 1.049 305 K CA 1.418 57.633 56.287 -0.120 0.000 0.931 305 K CB -0.675 31.774 32.500 -0.085 0.000 0.714 305 K HN 0.081 nan 8.250 nan 0.000 0.440 306 A N 0.824 123.541 122.820 -0.172 0.000 1.883 306 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 306 A C 2.286 179.641 177.584 -0.381 0.000 1.186 306 A CA 1.929 53.833 52.037 -0.223 0.000 0.624 306 A CB -0.784 18.104 19.000 -0.187 0.000 0.822 306 A HN 0.347 nan 8.150 nan 0.000 0.444 307 I N -0.669 119.643 120.570 -0.430 0.000 2.208 307 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 307 I C 2.609 178.375 176.117 -0.585 0.000 1.097 307 I CA 1.854 62.748 61.300 -0.677 0.000 1.363 307 I CB -0.431 37.170 38.000 -0.664 0.000 1.051 307 I HN 0.572 nan 8.210 nan 0.000 0.413 308 E N 1.486 121.475 120.200 -0.352 0.000 2.038 308 E HA -0.242 4.107 4.350 -0.003 0.000 0.195 308 E C 2.368 178.847 176.600 -0.201 0.000 1.000 308 E CA 1.503 57.771 56.400 -0.220 0.000 0.803 308 E CB -0.062 29.556 29.700 -0.137 0.000 0.750 308 E HN 0.451 nan 8.360 nan 0.000 0.448 309 L N 0.203 121.301 121.223 -0.208 0.000 2.027 309 L HA -0.190 4.148 4.340 -0.003 0.000 0.206 309 L C 2.581 179.326 176.870 -0.208 0.000 1.074 309 L CA 0.429 55.169 54.840 -0.166 0.000 0.745 309 L CB -0.368 41.609 42.059 -0.137 0.000 0.898 309 L HN 0.234 nan 8.230 nan 0.000 0.433 310 L N 0.030 121.031 121.223 -0.370 0.000 2.141 310 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 310 L C 2.829 179.491 176.870 -0.348 0.000 1.094 310 L CA 1.885 56.441 54.840 -0.473 0.000 0.763 310 L CB -1.119 40.348 42.059 -0.987 0.000 0.908 310 L HN 0.356 nan 8.230 nan 0.000 0.437 311 S N -1.822 113.678 115.700 -0.335 0.000 2.507 311 S HA -0.106 4.362 4.470 -0.003 0.000 0.235 311 S C 1.791 176.445 174.600 0.089 0.000 0.988 311 S CA 0.375 58.594 58.200 0.032 0.000 0.944 311 S CB -0.258 62.984 63.200 0.070 0.000 0.762 311 S HN 0.281 nan 8.310 nan 0.000 0.526 312 K N 2.095 122.501 120.400 0.011 0.000 2.288 312 K HA 0.108 4.426 4.320 -0.003 0.000 0.201 312 K C 0.677 177.309 176.600 0.053 0.000 1.048 312 K CA 0.168 56.472 56.287 0.029 0.000 0.956 312 K CB -0.752 31.746 32.500 -0.004 0.000 0.746 312 K HN 0.459 nan 8.250 nan 0.000 0.461 313 N N 3.134 121.876 118.700 0.070 0.000 2.406 313 N HA -0.071 4.667 4.740 -0.003 0.000 0.265 313 N C 1.005 176.584 175.510 0.114 0.000 1.203 313 N CA 0.196 53.299 53.050 0.087 0.000 0.945 313 N CB 0.855 39.404 38.487 0.104 0.000 1.165 313 N HN 0.122 nan 8.380 nan 0.000 0.485 314 E N 3.950 124.200 120.200 0.082 0.000 2.209 314 E HA -0.250 4.098 4.350 -0.003 0.000 0.196 314 E C 0.932 177.577 176.600 0.075 0.000 0.993 314 E CA 1.347 57.793 56.400 0.077 0.000 0.819 314 E CB -0.034 29.698 29.700 0.053 0.000 0.745 314 E HN 0.408 nan 8.360 nan 0.000 0.477 315 K N 0.843 121.287 120.400 0.074 0.000 2.148 315 K HA 0.062 4.381 4.320 -0.003 0.000 0.204 315 K C 0.702 177.345 176.600 0.071 0.000 1.050 315 K CA 1.139 57.463 56.287 0.062 0.000 0.942 315 K CB 0.015 32.548 32.500 0.056 0.000 0.724 315 K HN 0.411 nan 8.250 nan 0.000 0.446 316 G N -1.514 107.357 108.800 0.119 0.000 2.343 316 G HA2 0.203 4.161 3.960 -0.003 0.000 0.465 316 G HA3 0.203 4.161 3.960 -0.003 0.000 0.465 316 G C -1.279 173.755 174.900 0.223 0.000 1.282 316 G CA -0.566 44.604 45.100 0.117 0.000 0.996 316 G HN 0.331 nan 8.290 nan 0.000 0.521 317 F N -2.174 117.827 119.950 0.084 0.000 2.686 317 F HA 0.872 5.397 4.527 -0.003 0.000 0.311 317 F C -1.467 174.415 175.800 0.137 0.000 1.128 317 F CA -2.051 56.004 58.000 0.092 0.000 0.946 317 F CB 1.658 40.682 39.000 0.042 0.000 1.336 317 F HN 0.931 nan 8.300 nan 0.000 0.457 318 F N 3.633 123.754 119.950 0.284 0.000 2.518 318 F HA 0.802 5.327 4.527 -0.003 0.000 0.323 318 F C -2.116 173.850 175.800 0.277 0.000 1.129 318 F CA -1.176 56.927 58.000 0.172 0.000 0.920 318 F CB 1.756 40.809 39.000 0.088 0.000 1.160 318 F HN 0.725 nan 8.300 nan 0.000 0.440 319 L N 6.073 126.962 121.223 -0.556 0.000 2.409 319 L HA 0.510 4.848 4.340 -0.003 0.000 0.272 319 L C -1.511 174.980 176.870 -0.632 0.000 0.980 319 L CA -0.270 54.340 54.840 -0.384 0.000 0.826 319 L CB 2.012 44.048 42.059 -0.039 0.000 1.268 319 L HN 0.756 nan 8.230 nan 0.000 0.407 320 Q N 3.736 123.306 119.800 -0.383 0.000 2.322 320 Q HA 0.741 5.079 4.340 -0.003 0.000 0.265 320 Q C -1.899 174.053 176.000 -0.080 0.000 0.985 320 Q CA -0.712 54.973 55.803 -0.197 0.000 0.849 320 Q CB 1.935 30.718 28.738 0.075 0.000 1.274 320 Q HN 0.637 nan 8.270 nan 0.000 0.449 321 V N 3.625 123.485 119.914 -0.089 0.000 2.555 321 V HA 0.477 4.595 4.120 -0.003 0.000 0.302 321 V C -0.671 175.391 176.094 -0.053 0.000 1.038 321 V CA -0.698 61.562 62.300 -0.066 0.000 0.887 321 V CB 1.752 33.520 31.823 -0.092 0.000 0.991 321 V HN 0.814 nan 8.190 nan 0.000 0.434 322 E N 2.601 122.785 120.200 -0.026 0.000 2.246 322 E HA 0.531 4.880 4.350 -0.003 0.000 0.266 322 E C -0.223 176.355 176.600 -0.035 0.000 0.880 322 E CA -0.628 55.761 56.400 -0.018 0.000 0.762 322 E CB 2.046 31.772 29.700 0.043 0.000 1.180 322 E HN 0.859 nan 8.360 nan 0.000 0.416 323 G N 2.994 111.756 108.800 -0.063 0.000 2.663 323 G HA2 0.386 4.344 3.960 -0.003 0.000 0.320 323 G HA3 0.386 4.344 3.960 -0.003 0.000 0.320 323 G C 0.624 175.496 174.900 -0.046 0.000 0.937 323 G CA 0.302 45.356 45.100 -0.077 0.000 1.332 323 G HN 0.550 nan 8.290 nan 0.000 0.461 324 A N 2.288 125.100 122.820 -0.014 0.000 1.872 324 A HA 0.026 4.344 4.320 -0.003 0.000 0.214 324 A C 2.497 180.097 177.584 0.027 0.000 1.187 324 A CA 1.723 53.774 52.037 0.022 0.000 0.614 324 A CB -0.265 18.763 19.000 0.046 0.000 0.826 324 A HN 0.502 nan 8.150 nan 0.000 0.442 325 S N 0.017 115.719 115.700 0.004 0.000 2.537 325 S HA -0.025 4.443 4.470 -0.003 0.000 0.240 325 S C 1.541 176.131 174.600 -0.017 0.000 0.981 325 S CA 0.778 58.982 58.200 0.006 0.000 0.948 325 S CB -0.576 62.619 63.200 -0.008 0.000 0.759 325 S HN 0.528 nan 8.310 nan 0.000 0.531 326 I N 1.492 122.037 120.570 -0.043 0.000 2.179 326 I HA -0.247 3.922 4.170 -0.003 0.000 0.242 326 I C 2.408 178.484 176.117 -0.068 0.000 1.088 326 I CA 1.701 62.959 61.300 -0.070 0.000 1.357 326 I CB -0.405 37.544 38.000 -0.086 0.000 1.051 326 I HN 0.294 nan 8.210 nan 0.000 0.409 327 D N 0.959 121.359 120.400 -0.001 0.000 2.084 327 D HA -0.201 4.438 4.640 -0.003 0.000 0.194 327 D C 2.164 178.534 176.300 0.117 0.000 0.990 327 D CA 1.531 55.575 54.000 0.074 0.000 0.826 327 D CB 0.103 41.046 40.800 0.239 0.000 0.971 327 D HN 0.145 nan 8.370 nan 0.000 0.453 328 K N -0.394 120.127 120.400 0.202 0.000 2.063 328 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 328 K C 2.352 179.026 176.600 0.124 0.000 1.048 328 K CA 1.093 57.526 56.287 0.243 0.000 0.928 328 K CB -0.069 32.521 32.500 0.151 0.000 0.713 328 K HN 0.217 nan 8.250 nan 0.000 0.442 329 Q N 0.811 120.622 119.800 0.020 0.000 2.167 329 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 329 Q C 1.729 177.671 176.000 -0.097 0.000 0.970 329 Q CA 1.141 56.926 55.803 -0.029 0.000 0.855 329 Q CB -0.203 28.513 28.738 -0.036 0.000 0.911 329 Q HN 0.347 nan 8.270 nan 0.000 0.438 330 D N -0.146 120.140 120.400 -0.191 0.000 2.117 330 D HA -0.161 4.478 4.640 -0.003 0.000 0.198 330 D C 1.697 177.830 176.300 -0.279 0.000 0.982 330 D CA 0.839 54.645 54.000 -0.323 0.000 0.828 330 D CB 0.209 40.470 40.800 -0.899 0.000 0.967 330 D HN 0.316 nan 8.370 nan 0.000 0.464 331 H N 0.108 119.107 119.070 -0.117 0.000 2.353 331 H HA -0.026 4.529 4.556 -0.003 0.000 0.300 331 H C 1.667 176.973 175.328 -0.036 0.000 1.090 331 H CA 1.375 57.470 56.048 0.079 0.000 1.327 331 H CB -0.143 29.713 29.762 0.158 0.000 1.383 331 H HN 0.129 nan 8.280 nan 0.000 0.508 332 A N 0.373 123.219 122.820 0.043 0.000 2.235 332 A HA 0.369 4.687 4.320 -0.003 0.000 0.208 332 A C 1.479 178.941 177.584 -0.203 0.000 1.172 332 A CA 0.789 52.797 52.037 -0.048 0.000 0.786 332 A CB -0.436 18.551 19.000 -0.021 0.000 0.804 332 A HN 0.448 nan 8.150 nan 0.000 0.479 333 A N -0.126 122.430 122.820 -0.441 0.000 2.745 333 A HA -0.188 4.130 4.320 -0.003 0.000 0.296 333 A C 0.229 177.450 177.584 -0.605 0.000 1.500 333 A CA 0.904 52.329 52.037 -1.020 0.000 0.766 333 A CB -2.322 16.255 19.000 -0.704 0.000 1.030 333 A HN 0.633 nan 8.150 nan 0.000 0.489 334 N N -0.465 118.037 118.700 -0.329 0.000 2.626 334 N HA 0.410 5.148 4.740 -0.003 0.000 0.242 334 N C -1.735 173.770 175.510 -0.009 0.000 1.005 334 N CA -1.810 51.172 53.050 -0.113 0.000 0.905 334 N CB 1.228 39.678 38.487 -0.062 0.000 1.128 334 N HN 0.060 nan 8.380 nan 0.000 0.512 335 P HA -0.121 nan 4.420 nan 0.000 0.215 335 P C 1.304 178.617 177.300 0.022 0.000 1.163 335 P CA 1.204 64.372 63.100 0.114 0.000 0.894 335 P CB 0.367 32.138 31.700 0.118 0.000 0.791 336 c N -1.123 117.483 118.600 0.009 0.000 2.413 336 c HA -0.068 4.500 4.570 -0.003 0.000 0.276 336 c C 2.964 177.115 174.090 0.103 0.000 1.248 336 c CA 1.616 57.974 56.329 0.048 0.000 1.742 336 c CB -2.046 40.501 42.510 0.060 0.000 2.017 336 c HN 0.328 nan 8.230 nan 0.000 0.481 337 G N -0.834 107.997 108.800 0.051 0.000 2.421 337 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.216 337 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.216 337 G C 1.557 176.430 174.900 -0.044 0.000 1.171 337 G CA 0.944 46.054 45.100 0.017 0.000 0.775 337 G HN 0.680 nan 8.290 nan 0.000 0.543 338 Q N -0.043 119.736 119.800 -0.034 0.000 2.030 338 Q HA -0.098 4.240 4.340 -0.003 0.000 0.204 338 Q C 2.595 178.542 176.000 -0.090 0.000 0.986 338 Q CA 1.412 57.184 55.803 -0.053 0.000 0.843 338 Q CB -0.251 28.485 28.738 -0.004 0.000 0.904 338 Q HN 0.531 nan 8.270 nan 0.000 0.420 339 I N 0.470 120.997 120.570 -0.071 0.000 2.179 339 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 339 I C 2.405 178.336 176.117 -0.310 0.000 1.088 339 I CA 1.154 62.397 61.300 -0.095 0.000 1.357 339 I CB -0.725 37.252 38.000 -0.038 0.000 1.051 339 I HN 0.422 nan 8.210 nan 0.000 0.409 340 G N 0.410 108.935 108.800 -0.459 0.000 2.442 340 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 340 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 340 G C 1.506 175.996 174.900 -0.683 0.000 1.141 340 G CA 0.573 45.027 45.100 -1.078 0.000 0.763 340 G HN 0.306 nan 8.290 nan 0.000 0.554 341 E N 0.398 120.371 120.200 -0.377 0.000 2.274 341 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 341 E C 2.663 179.098 176.600 -0.275 0.000 0.996 341 E CA 1.047 57.282 56.400 -0.275 0.000 0.840 341 E CB -0.458 29.139 29.700 -0.171 0.000 0.772 341 E HN 0.383 nan 8.360 nan 0.000 0.491 342 T N 0.707 115.092 114.554 -0.282 0.000 2.896 342 T HA -0.039 4.310 4.350 -0.003 0.000 0.263 342 T C 2.168 176.620 174.700 -0.413 0.000 1.050 342 T CA 0.722 62.646 62.100 -0.295 0.000 1.140 342 T CB -0.097 68.650 68.868 -0.202 0.000 0.877 342 T HN -0.031 nan 8.240 nan 0.000 0.457 343 V N 1.952 121.632 119.914 -0.390 0.000 2.427 343 V HA -0.167 3.952 4.120 -0.003 0.000 0.248 343 V C 2.410 178.309 176.094 -0.326 0.000 1.051 343 V CA 1.863 63.957 62.300 -0.343 0.000 1.048 343 V CB -0.593 31.022 31.823 -0.347 0.000 0.666 343 V HN 0.453 nan 8.190 nan 0.000 0.456 344 D N -0.063 120.129 120.400 -0.346 0.000 2.104 344 D HA -0.200 4.439 4.640 -0.003 0.000 0.194 344 D C 1.969 178.130 176.300 -0.232 0.000 0.994 344 D CA 1.424 55.267 54.000 -0.263 0.000 0.830 344 D CB -0.167 40.480 40.800 -0.254 0.000 0.959 344 D HN 0.283 nan 8.370 nan 0.000 0.452 345 L N 0.579 121.648 121.223 -0.257 0.000 2.083 345 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 345 L C 1.718 178.429 176.870 -0.266 0.000 1.083 345 L CA 2.085 56.782 54.840 -0.238 0.000 0.752 345 L CB -0.922 40.993 42.059 -0.240 0.000 0.899 345 L HN 0.068 nan 8.230 nan 0.000 0.433 346 D N -0.759 119.424 120.400 -0.362 0.000 2.133 346 D HA -0.250 4.389 4.640 -0.003 0.000 0.195 346 D C 1.961 178.124 176.300 -0.228 0.000 0.997 346 D CA 1.689 55.459 54.000 -0.383 0.000 0.840 346 D CB -0.006 40.441 40.800 -0.588 0.000 0.947 346 D HN 0.570 nan 8.370 nan 0.000 0.452 347 E N -0.246 119.845 120.200 -0.182 0.000 2.077 347 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 347 E C 2.188 178.720 176.600 -0.115 0.000 0.989 347 E CA 0.914 57.242 56.400 -0.120 0.000 0.800 347 E CB -0.187 29.453 29.700 -0.100 0.000 0.746 347 E HN 0.400 nan 8.360 nan 0.000 0.452 348 A N 0.969 123.710 122.820 -0.132 0.000 1.902 348 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 348 A C 2.496 180.015 177.584 -0.109 0.000 1.181 348 A CA 1.149 53.116 52.037 -0.117 0.000 0.623 348 A CB -0.622 18.303 19.000 -0.125 0.000 0.818 348 A HN 0.116 nan 8.150 nan 0.000 0.443 349 V N 0.027 119.861 119.914 -0.132 0.000 2.407 349 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 349 V C 2.618 178.654 176.094 -0.096 0.000 1.055 349 V CA 2.225 64.452 62.300 -0.121 0.000 1.049 349 V CB -0.969 30.760 31.823 -0.157 0.000 0.662 349 V HN 0.638 nan 8.190 nan 0.000 0.455 350 Q N -0.521 119.219 119.800 -0.099 0.000 2.084 350 Q HA -0.189 4.150 4.340 -0.003 0.000 0.202 350 Q C 2.588 178.562 176.000 -0.044 0.000 0.978 350 Q CA 1.283 57.042 55.803 -0.074 0.000 0.844 350 Q CB -0.236 28.462 28.738 -0.066 0.000 0.898 350 Q HN 0.496 nan 8.270 nan 0.000 0.426 351 R N 0.379 120.855 120.500 -0.041 0.000 2.073 351 R HA -0.096 4.242 4.340 -0.003 0.000 0.234 351 R C 2.171 178.487 176.300 0.026 0.000 1.134 351 R CA 1.390 57.481 56.100 -0.015 0.000 0.952 351 R CB -0.974 29.301 30.300 -0.042 0.000 0.850 351 R HN 0.284 nan 8.270 nan 0.000 0.433 352 A N 1.119 123.944 122.820 0.009 0.000 1.877 352 A HA -0.143 4.176 4.320 -0.003 0.000 0.216 352 A C 2.220 179.870 177.584 0.109 0.000 1.186 352 A CA 1.117 53.194 52.037 0.066 0.000 0.620 352 A CB -0.544 18.465 19.000 0.015 0.000 0.822 352 A HN 0.155 nan 8.150 nan 0.000 0.443 353 L N -0.307 120.922 121.223 0.010 0.000 2.083 353 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 353 L C 2.308 179.146 176.870 -0.053 0.000 1.083 353 L CA 2.370 57.167 54.840 -0.071 0.000 0.752 353 L CB -0.745 41.222 42.059 -0.154 0.000 0.899 353 L HN 0.543 nan 8.230 nan 0.000 0.433 354 E N -0.922 119.281 120.200 0.004 0.000 2.031 354 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 354 E C 2.144 178.790 176.600 0.077 0.000 0.994 354 E CA 1.712 58.126 56.400 0.024 0.000 0.800 354 E CB -0.511 29.214 29.700 0.041 0.000 0.752 354 E HN 0.395 nan 8.360 nan 0.000 0.447 355 F N 0.687 120.640 119.950 0.005 0.000 2.095 355 F HA -0.153 4.372 4.527 -0.003 0.000 0.298 355 F C 2.037 177.875 175.800 0.063 0.000 1.104 355 F CA 1.916 59.940 58.000 0.039 0.000 1.232 355 F CB -0.761 38.275 39.000 0.060 0.000 0.987 355 F HN 0.108 nan 8.300 nan 0.000 0.475 356 A N 0.295 123.163 122.820 0.082 0.000 1.940 356 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 356 A C 2.339 179.948 177.584 0.041 0.000 1.176 356 A CA 1.966 54.025 52.037 0.036 0.000 0.631 356 A CB -0.930 18.211 19.000 0.236 0.000 0.814 356 A HN 0.521 nan 8.150 nan 0.000 0.446 357 K N -0.141 120.272 120.400 0.022 0.000 2.057 357 K HA -0.187 4.132 4.320 -0.003 0.000 0.207 357 K C 2.195 178.785 176.600 -0.016 0.000 1.049 357 K CA 1.777 58.089 56.287 0.042 0.000 0.931 357 K CB -0.172 32.298 32.500 -0.050 0.000 0.714 357 K HN 0.497 nan 8.250 nan 0.000 0.440 358 K N 0.702 121.044 120.400 -0.097 0.000 2.007 358 K HA -0.204 4.115 4.320 -0.003 0.000 0.206 358 K C 2.072 178.560 176.600 -0.187 0.000 1.047 358 K CA 1.762 57.976 56.287 -0.122 0.000 0.937 358 K CB -0.107 32.323 32.500 -0.117 0.000 0.718 358 K HN 0.043 nan 8.250 nan 0.000 0.438 359 E N -0.157 119.816 120.200 -0.378 0.000 2.058 359 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 359 E C 1.216 177.704 176.600 -0.186 0.000 0.997 359 E CA 2.304 58.473 56.400 -0.384 0.000 0.801 359 E CB -0.467 28.790 29.700 -0.739 0.000 0.746 359 E HN 0.580 nan 8.360 nan 0.000 0.450 360 G N -0.422 108.299 108.800 -0.132 0.000 2.205 360 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.261 360 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.261 360 G C 0.624 175.475 174.900 -0.082 0.000 0.980 360 G CA 0.527 45.583 45.100 -0.074 0.000 0.632 360 G HN 0.397 nan 8.290 nan 0.000 0.533 361 N N 0.589 119.235 118.700 -0.090 0.000 2.433 361 N HA 0.173 4.911 4.740 -0.003 0.000 0.270 361 N C -0.598 174.867 175.510 -0.074 0.000 1.354 361 N CA 0.231 53.238 53.050 -0.072 0.000 0.889 361 N CB 1.181 39.635 38.487 -0.054 0.000 1.285 361 N HN 0.280 nan 8.380 nan 0.000 0.503 362 T N 1.490 116.004 114.554 -0.067 0.000 2.792 362 T HA 0.318 4.666 4.350 -0.003 0.000 0.280 362 T C -0.363 174.330 174.700 -0.011 0.000 0.990 362 T CA -0.446 61.631 62.100 -0.038 0.000 0.960 362 T CB 2.023 70.914 68.868 0.038 0.000 0.939 362 T HN 0.019 nan 8.240 nan 0.000 0.439 363 L N 5.493 126.699 121.223 -0.028 0.000 2.265 363 L HA 0.625 4.963 4.340 -0.003 0.000 0.288 363 L C -0.889 175.993 176.870 0.020 0.000 1.058 363 L CA -0.223 54.611 54.840 -0.010 0.000 0.809 363 L CB 0.555 42.603 42.059 -0.019 0.000 1.179 363 L HN 0.420 nan 8.230 nan 0.000 0.429 364 V N 6.975 126.934 119.914 0.076 0.000 2.459 364 V HA 0.530 4.648 4.120 -0.003 0.000 0.295 364 V C 0.047 176.155 176.094 0.023 0.000 1.029 364 V CA -0.431 61.906 62.300 0.063 0.000 0.874 364 V CB 1.567 33.463 31.823 0.122 0.000 0.985 364 V HN 0.638 nan 8.190 nan 0.000 0.438 365 I N 4.514 125.061 120.570 -0.040 0.000 2.498 365 I HA 0.580 4.749 4.170 -0.003 0.000 0.290 365 I C -0.960 175.081 176.117 -0.127 0.000 1.032 365 I CA -0.870 60.382 61.300 -0.080 0.000 1.073 365 I CB 2.398 40.337 38.000 -0.101 0.000 1.251 365 I HN 0.260 nan 8.210 nan 0.000 0.426 366 V N 4.595 124.427 119.914 -0.138 0.000 2.483 366 V HA 0.689 4.808 4.120 -0.003 0.000 0.297 366 V C -0.190 175.784 176.094 -0.201 0.000 1.027 366 V CA -0.208 61.993 62.300 -0.164 0.000 0.855 366 V CB 1.760 33.503 31.823 -0.134 0.000 0.995 366 V HN 0.898 nan 8.190 nan 0.000 0.424 367 T N 3.049 117.459 114.554 -0.240 0.000 2.665 367 T HA 0.842 5.190 4.350 -0.003 0.000 0.303 367 T C -1.350 173.223 174.700 -0.211 0.000 1.334 367 T CA 0.361 62.306 62.100 -0.259 0.000 1.011 367 T CB 1.921 70.543 68.868 -0.410 0.000 1.573 367 T HN 1.054 nan 8.240 nan 0.000 0.492 368 A N 0.455 123.193 122.820 -0.137 0.000 2.430 368 A HA 0.689 5.007 4.320 -0.003 0.000 0.300 368 A C 0.587 178.156 177.584 -0.025 0.000 1.124 368 A CA 0.009 51.974 52.037 -0.120 0.000 0.766 368 A CB 1.213 20.134 19.000 -0.132 0.000 1.328 368 A HN 0.887 nan 8.150 nan 0.000 0.424 369 D N -0.468 119.876 120.400 -0.093 0.000 2.162 369 D HA 0.089 4.727 4.640 -0.003 0.000 0.203 369 D C 0.457 176.634 176.300 -0.205 0.000 0.967 369 D CA 1.942 55.995 54.000 0.088 0.000 0.840 369 D CB -0.317 40.609 40.800 0.209 0.000 0.972 369 D HN 0.799 nan 8.370 nan 0.000 0.482 370 H N -2.534 116.349 119.070 -0.313 0.000 2.967 370 H HA 0.716 5.270 4.556 -0.003 0.000 0.318 370 H C -1.278 173.846 175.328 -0.339 0.000 1.375 370 H CA -0.933 54.697 56.048 -0.696 0.000 1.132 370 H CB 0.772 30.254 29.762 -0.467 0.000 1.848 370 H HN 0.090 nan 8.280 nan 0.000 0.524 371 A N 0.820 123.641 122.820 0.001 0.000 2.287 371 A HA 0.449 4.767 4.320 -0.003 0.000 0.273 371 A C -0.394 177.293 177.584 0.171 0.000 1.091 371 A CA -0.219 51.895 52.037 0.127 0.000 0.817 371 A CB 0.302 19.426 19.000 0.206 0.000 1.069 371 A HN 0.771 nan 8.150 nan 0.000 0.492 372 H N -1.050 118.084 119.070 0.108 0.000 3.160 372 H HA 0.650 5.204 4.556 -0.003 0.000 0.297 372 H C 1.238 176.628 175.328 0.104 0.000 1.605 372 H CA 0.203 56.314 56.048 0.105 0.000 1.418 372 H CB 1.864 31.649 29.762 0.039 0.000 1.846 372 H HN 0.599 nan 8.280 nan 0.000 0.754 373 A N 0.203 123.324 122.820 0.501 0.000 1.878 373 A HA -0.003 4.315 4.320 -0.003 0.000 0.213 373 A C 0.828 178.469 177.584 0.094 0.000 1.192 373 A CA 0.839 53.055 52.037 0.299 0.000 0.619 373 A CB -0.837 18.407 19.000 0.408 0.000 0.837 373 A HN 0.619 nan 8.150 nan 0.000 0.446 374 S N 0.380 116.062 115.700 -0.030 0.000 2.599 374 S HA 0.207 4.676 4.470 -0.003 0.000 0.303 374 S C -0.263 174.212 174.600 -0.208 0.000 1.267 374 S CA 0.079 58.038 58.200 -0.402 0.000 1.055 374 S CB 0.140 63.113 63.200 -0.378 0.000 0.790 374 S HN 0.539 nan 8.310 nan 0.000 0.500 375 Q N 1.386 121.034 119.800 -0.252 0.000 2.389 375 Q HA 0.531 4.869 4.340 -0.003 0.000 0.277 375 Q C -0.963 174.972 176.000 -0.109 0.000 1.082 375 Q CA -0.679 55.055 55.803 -0.115 0.000 0.810 375 Q CB 2.237 30.935 28.738 -0.067 0.000 1.374 375 Q HN 0.745 nan 8.270 nan 0.000 0.422 376 I N 2.640 123.179 120.570 -0.051 0.000 2.315 376 I HA 0.332 4.500 4.170 -0.003 0.000 0.291 376 I C 0.009 176.117 176.117 -0.016 0.000 1.006 376 I CA -0.676 60.608 61.300 -0.027 0.000 1.265 376 I CB 0.833 38.832 38.000 -0.002 0.000 1.387 376 I HN 0.320 nan 8.210 nan 0.000 0.475 377 V N 3.074 122.980 119.914 -0.014 0.000 3.126 377 V HA 0.841 4.959 4.120 -0.003 0.000 0.314 377 V C 0.300 176.393 176.094 -0.002 0.000 1.138 377 V CA -1.128 61.168 62.300 -0.006 0.000 1.034 377 V CB 1.527 33.346 31.823 -0.007 0.000 1.075 377 V HN 0.750 nan 8.190 nan 0.000 0.442 378 A N 1.595 124.414 122.820 -0.003 0.000 2.561 378 A HA 0.431 4.750 4.320 -0.003 0.000 0.234 378 A C -1.247 176.333 177.584 -0.008 0.000 1.055 378 A CA -0.123 51.911 52.037 -0.004 0.000 0.756 378 A CB -0.617 18.379 19.000 -0.006 0.000 0.986 378 A HN 0.864 nan 8.150 nan 0.000 0.505 379 P HA -0.169 nan 4.420 nan 0.000 0.216 379 P C 0.601 177.886 177.300 -0.024 0.000 1.153 379 P CA 1.709 64.803 63.100 -0.010 0.000 0.858 379 P CB 0.029 31.724 31.700 -0.008 0.000 0.789 380 D N -2.029 118.354 120.400 -0.028 0.000 2.352 380 D HA -0.012 4.627 4.640 -0.003 0.000 0.236 380 D C -0.302 175.964 176.300 -0.056 0.000 1.148 380 D CA 0.196 54.169 54.000 -0.045 0.000 0.844 380 D CB -1.081 39.696 40.800 -0.037 0.000 0.933 380 D HN 0.032 nan 8.370 nan 0.000 0.507 381 T N 1.017 115.543 114.554 -0.047 0.000 2.870 381 T HA 0.104 4.452 4.350 -0.003 0.000 0.300 381 T C 0.349 175.003 174.700 -0.077 0.000 0.989 381 T CA -0.122 61.952 62.100 -0.043 0.000 1.139 381 T CB 1.183 70.041 68.868 -0.017 0.000 0.920 381 T HN 0.012 nan 8.240 nan 0.000 0.537 382 K N 2.666 123.021 120.400 -0.075 0.000 2.354 382 K HA 0.553 4.871 4.320 -0.003 0.000 0.257 382 K C -0.255 176.365 176.600 0.034 0.000 1.062 382 K CA -0.386 55.833 56.287 -0.112 0.000 0.971 382 K CB 0.972 33.395 32.500 -0.128 0.000 1.305 382 K HN 0.675 nan 8.250 nan 0.000 0.449 383 A N 3.030 125.896 122.820 0.076 0.000 2.294 383 A HA 0.495 4.814 4.320 -0.003 0.000 0.330 383 A C -1.677 176.037 177.584 0.217 0.000 1.133 383 A CA -1.300 50.812 52.037 0.125 0.000 0.836 383 A CB 0.440 19.497 19.000 0.096 0.000 1.190 383 A HN 0.468 nan 8.150 nan 0.000 0.492 384 P HA 0.069 nan 4.420 nan 0.000 0.236 384 P C 0.863 178.340 177.300 0.295 0.000 1.177 384 P CA 1.187 64.460 63.100 0.288 0.000 0.773 384 P CB 0.366 32.166 31.700 0.168 0.000 0.878 385 G N 0.507 109.453 108.800 0.243 0.000 3.075 385 G HA2 0.467 4.425 3.960 -0.003 0.000 0.156 385 G HA3 0.467 4.425 3.960 -0.003 0.000 0.156 385 G C -0.737 174.321 174.900 0.263 0.000 1.403 385 G CA -0.317 44.920 45.100 0.228 0.000 1.033 385 G HN -0.068 nan 8.290 nan 0.000 0.589 386 L N 1.513 122.879 121.223 0.239 0.000 2.295 386 L HA 0.564 4.903 4.340 -0.003 0.000 0.285 386 L C 0.517 177.543 176.870 0.260 0.000 1.035 386 L CA -0.429 54.550 54.840 0.231 0.000 0.806 386 L CB 0.360 42.529 42.059 0.184 0.000 1.214 386 L HN 0.739 nan 8.230 nan 0.000 0.426 387 T N 0.683 115.350 114.554 0.190 0.000 2.883 387 T HA 0.767 5.116 4.350 -0.003 0.000 0.296 387 T C -0.772 174.007 174.700 0.132 0.000 1.117 387 T CA -0.828 61.365 62.100 0.155 0.000 1.006 387 T CB 2.892 71.812 68.868 0.086 0.000 1.191 387 T HN 0.532 nan 8.240 nan 0.000 0.508 388 Q N -0.117 119.752 119.800 0.115 0.000 2.403 388 Q HA 0.590 4.928 4.340 -0.003 0.000 0.267 388 Q C -1.994 174.052 176.000 0.077 0.000 0.991 388 Q CA -0.905 54.955 55.803 0.095 0.000 0.906 388 Q CB 2.046 30.854 28.738 0.116 0.000 1.422 388 Q HN 1.181 nan 8.270 nan 0.000 0.400 389 A N 3.862 126.720 122.820 0.062 0.000 2.301 389 A HA 0.787 5.105 4.320 -0.003 0.000 0.312 389 A C -1.178 176.455 177.584 0.083 0.000 1.182 389 A CA -0.407 51.665 52.037 0.060 0.000 0.826 389 A CB 0.520 19.543 19.000 0.039 0.000 1.134 389 A HN 0.635 nan 8.150 nan 0.000 0.501 390 L N 1.818 123.108 121.223 0.111 0.000 2.381 390 L HA 0.368 4.706 4.340 -0.003 0.000 0.268 390 L C -0.312 176.658 176.870 0.166 0.000 0.997 390 L CA -0.574 54.374 54.840 0.181 0.000 0.818 390 L CB 2.228 44.449 42.059 0.270 0.000 1.310 390 L HN 0.767 nan 8.230 nan 0.000 0.416 391 N N 0.851 119.643 118.700 0.153 0.000 2.406 391 N HA 0.266 5.004 4.740 -0.003 0.000 0.251 391 N C -0.163 175.274 175.510 -0.122 0.000 1.069 391 N CA -0.319 52.746 53.050 0.024 0.000 0.947 391 N CB 0.978 39.464 38.487 -0.002 0.000 1.111 391 N HN 0.663 nan 8.380 nan 0.000 0.497 392 T N -0.912 113.549 114.554 -0.155 0.000 2.788 392 T HA 0.156 4.504 4.350 -0.003 0.000 0.280 392 T C 1.271 175.772 174.700 -0.330 0.000 0.984 392 T CA -0.567 61.329 62.100 -0.339 0.000 0.972 392 T CB 1.110 69.898 68.868 -0.134 0.000 1.039 392 T HN 0.280 nan 8.240 nan 0.000 0.530 393 K N 0.010 120.205 120.400 -0.341 0.000 2.280 393 K HA -0.082 4.237 4.320 -0.003 0.000 0.202 393 K C 1.322 177.842 176.600 -0.133 0.000 1.047 393 K CA 1.381 57.536 56.287 -0.219 0.000 0.942 393 K CB -0.571 31.828 32.500 -0.167 0.000 0.739 393 K HN 0.583 nan 8.250 nan 0.000 0.457 394 D N -0.405 119.926 120.400 -0.114 0.000 2.355 394 D HA 0.064 4.702 4.640 -0.003 0.000 0.218 394 D C 0.738 176.999 176.300 -0.065 0.000 1.004 394 D CA 1.045 55.001 54.000 -0.073 0.000 0.880 394 D CB 0.213 40.980 40.800 -0.055 0.000 0.911 394 D HN 0.437 nan 8.370 nan 0.000 0.528 395 G N 0.473 109.225 108.800 -0.080 0.000 2.147 395 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.244 395 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.244 395 G C 0.340 175.213 174.900 -0.045 0.000 1.005 395 G CA 0.389 45.452 45.100 -0.062 0.000 0.713 395 G HN 0.636 nan 8.290 nan 0.000 0.515 396 A N -1.304 121.490 122.820 -0.044 0.000 2.387 396 A HA 0.916 5.235 4.320 -0.003 0.000 0.303 396 A C -0.109 177.467 177.584 -0.013 0.000 1.145 396 A CA -0.289 51.733 52.037 -0.025 0.000 0.801 396 A CB 1.990 20.978 19.000 -0.021 0.000 1.342 396 A HN 1.126 nan 8.150 nan 0.000 0.440 397 V N 1.520 121.434 119.914 0.000 0.000 2.439 397 V HA 0.509 4.627 4.120 -0.003 0.000 0.282 397 V C 0.046 176.157 176.094 0.028 0.000 1.039 397 V CA -0.112 62.199 62.300 0.018 0.000 0.913 397 V CB 1.226 33.058 31.823 0.014 0.000 0.983 397 V HN 0.889 nan 8.190 nan 0.000 0.460 398 M N 5.487 125.120 119.600 0.054 0.000 2.321 398 M HA 0.658 5.136 4.480 -0.003 0.000 0.315 398 M C -1.700 174.636 176.300 0.060 0.000 1.052 398 M CA -0.485 54.850 55.300 0.058 0.000 0.936 398 M CB 1.923 34.575 32.600 0.086 0.000 1.639 398 M HN 0.422 nan 8.290 nan 0.000 0.433 399 V N 5.891 125.827 119.914 0.037 0.000 2.435 399 V HA 0.520 4.638 4.120 -0.003 0.000 0.290 399 V C -0.329 175.774 176.094 0.015 0.000 1.030 399 V CA -0.496 61.823 62.300 0.031 0.000 0.881 399 V CB 1.843 33.675 31.823 0.016 0.000 0.983 399 V HN 0.943 nan 8.190 nan 0.000 0.445 400 M N 3.352 122.962 119.600 0.017 0.000 2.383 400 M HA 0.528 5.006 4.480 -0.003 0.000 0.325 400 M C -0.317 175.936 176.300 -0.078 0.000 1.092 400 M CA -0.118 55.148 55.300 -0.057 0.000 0.961 400 M CB 2.156 34.728 32.600 -0.046 0.000 1.672 400 M HN 0.655 nan 8.290 nan 0.000 0.438 401 S N 1.996 117.572 115.700 -0.207 0.000 2.513 401 S HA 0.712 5.180 4.470 -0.003 0.000 0.299 401 S C -1.881 172.521 174.600 -0.331 0.000 1.087 401 S CA -0.474 57.650 58.200 -0.127 0.000 1.012 401 S CB 0.858 64.037 63.200 -0.033 0.000 1.044 401 S HN 0.536 nan 8.310 nan 0.000 0.485 402 Y N 1.759 122.101 120.300 0.070 0.000 2.402 402 Y HA 0.535 5.083 4.550 -0.003 0.000 0.325 402 Y C 0.846 176.798 175.900 0.088 0.000 1.009 402 Y CA -0.737 57.410 58.100 0.079 0.000 1.278 402 Y CB 1.987 40.491 38.460 0.073 0.000 1.105 402 Y HN 0.829 nan 8.280 nan 0.000 0.476 403 G N 1.667 110.578 108.800 0.186 0.000 4.683 403 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.273 403 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.273 403 G C 0.115 175.090 174.900 0.126 0.000 1.065 403 G CA -0.456 44.734 45.100 0.152 0.000 0.837 403 G HN 0.553 nan 8.290 nan 0.000 0.526 404 N N -0.594 118.191 118.700 0.142 0.000 2.187 404 N HA 0.206 4.944 4.740 -0.003 0.000 0.212 404 N C -0.025 175.548 175.510 0.106 0.000 1.152 404 N CA -0.192 52.928 53.050 0.116 0.000 0.872 404 N CB 0.935 39.495 38.487 0.122 0.000 1.025 404 N HN 0.076 nan 8.380 nan 0.000 0.514 405 S N -0.898 114.868 115.700 0.110 0.000 2.552 405 S HA 0.357 4.825 4.470 -0.003 0.000 0.272 405 S C -0.694 173.950 174.600 0.073 0.000 1.150 405 S CA -0.554 57.698 58.200 0.086 0.000 0.849 405 S CB 1.210 64.468 63.200 0.097 0.000 1.113 405 S HN 0.159 nan 8.310 nan 0.000 0.458 406 E N 1.092 121.321 120.200 0.047 0.000 2.399 406 E HA 0.182 4.530 4.350 -0.003 0.000 0.205 406 E C 0.381 176.993 176.600 0.020 0.000 0.906 406 E CA -0.068 56.350 56.400 0.029 0.000 0.998 406 E CB 0.452 30.160 29.700 0.013 0.000 1.002 406 E HN 0.634 nan 8.360 nan 0.000 0.501 407 E N 1.484 121.699 120.200 0.025 0.000 4.556 407 E HA -0.113 4.235 4.350 -0.003 0.000 0.530 407 E C 1.084 177.696 176.600 0.020 0.000 1.427 407 E CA 0.776 57.185 56.400 0.016 0.000 3.438 407 E CB 0.307 30.013 29.700 0.011 0.000 1.625 407 E HN 0.102 nan 8.360 nan 0.000 0.559 408 D N -0.505 119.902 120.400 0.013 0.000 2.078 408 D HA -0.080 4.558 4.640 -0.003 0.000 0.193 408 D C 0.223 176.540 176.300 0.027 0.000 0.990 408 D CA 1.174 55.180 54.000 0.009 0.000 0.827 408 D CB -0.239 40.556 40.800 -0.007 0.000 0.975 408 D HN 0.060 nan 8.370 nan 0.000 0.451 409 S N -0.694 115.036 115.700 0.050 0.000 2.648 409 S HA 0.405 4.873 4.470 -0.003 0.000 0.305 409 S C -0.548 174.162 174.600 0.184 0.000 1.094 409 S CA -0.937 57.331 58.200 0.113 0.000 0.983 409 S CB 1.911 65.169 63.200 0.097 0.000 1.101 409 S HN 0.124 nan 8.310 nan 0.000 0.514 410 Q N 1.512 121.482 119.800 0.283 0.000 2.235 410 Q HA 0.414 4.752 4.340 -0.003 0.000 0.250 410 Q C -0.379 175.857 176.000 0.393 0.000 0.909 410 Q CA -0.353 55.629 55.803 0.298 0.000 0.910 410 Q CB 1.007 29.931 28.738 0.310 0.000 1.223 410 Q HN 0.541 nan 8.270 nan 0.000 0.432 411 E N 0.794 121.141 120.200 0.244 0.000 2.374 411 E HA 0.099 4.447 4.350 -0.003 0.000 0.260 411 E C -0.480 176.182 176.600 0.104 0.000 1.101 411 E CA 0.046 56.529 56.400 0.138 0.000 0.907 411 E CB 0.549 30.291 29.700 0.070 0.000 1.014 411 E HN 0.368 nan 8.360 nan 0.000 0.427 412 H N -0.556 118.407 119.070 -0.178 0.000 2.597 412 H HA 0.364 4.919 4.556 -0.003 0.000 0.370 412 H C -0.075 175.201 175.328 -0.086 0.000 1.281 412 H CA -0.355 55.478 56.048 -0.358 0.000 1.422 412 H CB 0.990 30.451 29.762 -0.503 0.000 1.524 412 H HN 0.496 nan 8.280 nan 0.000 0.607 413 T N -2.028 112.608 114.554 0.136 0.000 2.916 413 T HA 0.354 4.702 4.350 -0.003 0.000 0.292 413 T C 1.011 175.855 174.700 0.239 0.000 1.055 413 T CA -0.687 61.511 62.100 0.162 0.000 1.009 413 T CB 1.659 70.616 68.868 0.147 0.000 1.118 413 T HN 0.663 nan 8.240 nan 0.000 0.497 414 G N 0.292 109.229 108.800 0.229 0.000 3.088 414 G HA2 0.220 4.179 3.960 -0.003 0.000 0.212 414 G HA3 0.220 4.179 3.960 -0.003 0.000 0.212 414 G C 0.572 175.598 174.900 0.209 0.000 1.173 414 G CA -0.162 45.105 45.100 0.278 0.000 0.779 414 G HN 0.857 nan 8.290 nan 0.000 0.540 415 S N 0.693 116.521 115.700 0.212 0.000 2.558 415 S HA 0.139 4.607 4.470 -0.003 0.000 0.288 415 S C 0.975 175.713 174.600 0.231 0.000 1.318 415 S CA -0.448 57.854 58.200 0.169 0.000 1.056 415 S CB 0.314 63.606 63.200 0.153 0.000 0.853 415 S HN 0.635 nan 8.310 nan 0.000 0.505 416 Q N 3.031 122.912 119.800 0.135 0.000 2.432 416 Q HA 0.437 4.775 4.340 -0.003 0.000 0.264 416 Q C -0.401 175.752 176.000 0.256 0.000 1.035 416 Q CA -0.391 55.514 55.803 0.170 0.000 0.908 416 Q CB 0.225 29.038 28.738 0.125 0.000 1.280 416 Q HN 0.562 nan 8.270 nan 0.000 0.455 417 L N -2.172 119.251 121.223 0.334 0.000 2.403 417 L HA 0.604 4.942 4.340 -0.003 0.000 0.253 417 L C -0.439 176.522 176.870 0.153 0.000 1.045 417 L CA -1.428 53.553 54.840 0.235 0.000 0.845 417 L CB 1.469 43.665 42.059 0.228 0.000 1.447 417 L HN 0.725 nan 8.230 nan 0.000 0.411 418 R N 0.873 121.409 120.500 0.060 0.000 2.623 418 R HA 0.529 4.867 4.340 -0.003 0.000 0.271 418 R C -1.145 175.070 176.300 -0.143 0.000 1.043 418 R CA 0.024 56.113 56.100 -0.018 0.000 1.083 418 R CB 0.344 30.639 30.300 -0.009 0.000 0.974 418 R HN 0.858 nan 8.270 nan 0.000 0.436 419 I N 3.180 123.636 120.570 -0.190 0.000 2.512 419 I HA 0.483 4.651 4.170 -0.003 0.000 0.287 419 I C -1.491 174.531 176.117 -0.158 0.000 1.069 419 I CA -0.390 60.726 61.300 -0.306 0.000 1.056 419 I CB 1.816 39.474 38.000 -0.568 0.000 1.229 419 I HN 0.806 nan 8.210 nan 0.000 0.429 420 A N 5.662 128.405 122.820 -0.128 0.000 2.380 420 A HA 1.019 5.337 4.320 -0.003 0.000 0.315 420 A C -1.119 176.439 177.584 -0.045 0.000 1.101 420 A CA -0.169 51.832 52.037 -0.059 0.000 0.771 420 A CB 1.797 20.777 19.000 -0.033 0.000 1.287 420 A HN 1.049 nan 8.150 nan 0.000 0.436 421 A N 0.007 122.830 122.820 0.005 0.000 2.593 421 A HA 0.824 5.142 4.320 -0.003 0.000 0.290 421 A C -1.670 175.986 177.584 0.119 0.000 1.126 421 A CA -0.413 51.645 52.037 0.035 0.000 0.695 421 A CB 1.185 20.188 19.000 0.006 0.000 1.290 421 A HN 2.017 nan 8.150 nan 0.000 0.414 422 Y N -0.235 120.054 120.300 -0.018 0.000 2.482 422 Y HA 0.578 5.126 4.550 -0.003 0.000 0.334 422 Y C 0.127 176.023 175.900 -0.007 0.000 1.091 422 Y CA 0.625 58.720 58.100 -0.009 0.000 1.027 422 Y CB 1.526 39.982 38.460 -0.007 0.000 1.306 422 Y HN 2.447 nan 8.280 nan 0.000 0.446 423 G N 3.983 112.295 108.800 -0.813 0.000 2.483 423 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.521 423 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.521 423 G C -3.216 171.526 174.900 -0.263 0.000 1.278 423 G CA -0.993 43.759 45.100 -0.580 0.000 0.965 423 G HN 0.552 nan 8.290 nan 0.000 0.504 424 P HA 0.421 nan 4.420 nan 0.000 0.264 424 P C 0.198 177.567 177.300 0.115 0.000 1.193 424 P CA 1.045 64.130 63.100 -0.026 0.000 0.763 424 P CB 0.034 31.775 31.700 0.067 0.000 0.810 425 H N 0.849 119.874 119.070 -0.075 0.000 3.415 425 H HA -0.220 4.334 4.556 -0.003 0.000 0.213 425 H C 1.354 176.657 175.328 -0.042 0.000 1.091 425 H CA 0.929 56.949 56.048 -0.047 0.000 1.182 425 H CB -2.009 27.732 29.762 -0.035 0.000 1.160 425 H HN 0.488 nan 8.280 nan 0.000 0.319 426 A N 0.669 123.501 122.820 0.020 0.000 2.019 426 A HA 0.116 4.434 4.320 -0.003 0.000 0.219 426 A C 2.555 180.144 177.584 0.007 0.000 1.164 426 A CA 1.683 53.721 52.037 0.003 0.000 0.644 426 A CB -0.791 18.187 19.000 -0.037 0.000 0.805 426 A HN 0.689 nan 8.150 nan 0.000 0.449 427 A N 0.686 123.502 122.820 -0.006 0.000 2.032 427 A HA -0.207 4.112 4.320 -0.003 0.000 0.221 427 A C 1.605 179.203 177.584 0.022 0.000 1.165 427 A CA 1.588 53.625 52.037 -0.002 0.000 0.645 427 A CB -0.636 18.351 19.000 -0.021 0.000 0.807 427 A HN 0.572 nan 8.150 nan 0.000 0.453 428 N N 0.047 118.773 118.700 0.043 0.000 2.609 428 N HA -0.067 4.671 4.740 -0.003 0.000 0.190 428 N C 1.282 176.829 175.510 0.062 0.000 1.157 428 N CA 1.369 54.457 53.050 0.064 0.000 0.918 428 N CB 0.157 38.700 38.487 0.093 0.000 0.978 428 N HN 0.634 nan 8.380 nan 0.000 0.448 429 V N -3.479 116.458 119.914 0.039 0.000 3.605 429 V HA 0.241 4.359 4.120 -0.003 0.000 0.284 429 V C 0.745 176.852 176.094 0.023 0.000 1.386 429 V CA -0.170 62.144 62.300 0.024 0.000 1.053 429 V CB -0.035 31.777 31.823 -0.018 0.000 0.857 429 V HN -0.229 nan 8.190 nan 0.000 0.436 430 V N 2.728 122.659 119.914 0.027 0.000 2.775 430 V HA 0.728 4.846 4.120 -0.003 0.000 0.299 430 V C 1.316 177.434 176.094 0.040 0.000 1.062 430 V CA 0.945 63.262 62.300 0.028 0.000 1.063 430 V CB -0.106 31.730 31.823 0.022 0.000 0.994 430 V HN 1.074 nan 8.190 nan 0.000 0.483 431 G N 3.237 112.062 108.800 0.041 0.000 2.584 431 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.229 431 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.229 431 G C -0.871 174.070 174.900 0.069 0.000 1.320 431 G CA 0.007 45.137 45.100 0.050 0.000 0.891 431 G HN 1.134 nan 8.290 nan 0.000 0.573 432 L N 1.624 122.892 121.223 0.075 0.000 2.276 432 L HA 0.778 5.116 4.340 -0.003 0.000 0.286 432 L C 0.986 177.925 176.870 0.116 0.000 1.061 432 L CA 1.048 55.948 54.840 0.100 0.000 0.807 432 L CB 1.327 43.437 42.059 0.086 0.000 1.177 432 L HN 1.576 nan 8.230 nan 0.000 0.429 433 T N 0.211 114.863 114.554 0.163 0.000 2.778 433 T HA 0.566 4.914 4.350 -0.003 0.000 0.293 433 T C -1.023 173.799 174.700 0.203 0.000 1.144 433 T CA -0.848 61.358 62.100 0.176 0.000 1.010 433 T CB 1.385 70.369 68.868 0.193 0.000 1.325 433 T HN 0.576 nan 8.240 nan 0.000 0.515 434 D N -1.019 119.479 120.400 0.163 0.000 2.299 434 D HA 0.328 4.966 4.640 -0.003 0.000 0.243 434 D C 1.201 177.536 176.300 0.058 0.000 0.982 434 D CA -0.638 53.399 54.000 0.061 0.000 0.924 434 D CB 2.114 42.931 40.800 0.028 0.000 1.238 434 D HN 0.663 nan 8.370 nan 0.000 0.484 435 Q N 0.230 119.899 119.800 -0.219 0.000 2.181 435 Q HA -0.179 4.159 4.340 -0.003 0.000 0.205 435 Q C 1.536 177.629 176.000 0.154 0.000 0.980 435 Q CA 2.123 57.822 55.803 -0.174 0.000 0.862 435 Q CB -0.006 28.541 28.738 -0.318 0.000 0.905 435 Q HN 0.750 nan 8.270 nan 0.000 0.429 436 T N -2.071 112.540 114.554 0.094 0.000 2.915 436 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 436 T C 1.255 176.187 174.700 0.387 0.000 1.071 436 T CA 1.160 63.382 62.100 0.204 0.000 1.132 436 T CB -0.204 68.737 68.868 0.122 0.000 0.878 436 T HN 0.226 nan 8.240 nan 0.000 0.479 437 D N 1.027 121.610 120.400 0.304 0.000 2.178 437 D HA -0.041 4.597 4.640 -0.003 0.000 0.201 437 D C 1.950 178.459 176.300 0.349 0.000 0.980 437 D CA 0.663 54.858 54.000 0.325 0.000 0.842 437 D CB -0.189 40.743 40.800 0.221 0.000 0.948 437 D HN 0.281 nan 8.370 nan 0.000 0.472 438 L N 0.413 121.844 121.223 0.347 0.000 2.083 438 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 438 L C 2.020 179.051 176.870 0.268 0.000 1.083 438 L CA 1.244 56.261 54.840 0.294 0.000 0.752 438 L CB -0.751 41.511 42.059 0.337 0.000 0.899 438 L HN -0.063 nan 8.230 nan 0.000 0.433 439 F N -0.826 119.230 119.950 0.176 0.000 2.075 439 F HA -0.278 4.247 4.527 -0.003 0.000 0.297 439 F C 2.114 177.847 175.800 -0.111 0.000 1.113 439 F CA 1.773 59.777 58.000 0.007 0.000 1.218 439 F CB -0.671 38.251 39.000 -0.130 0.000 0.984 439 F HN 0.129 nan 8.300 nan 0.000 0.472 440 Y N 0.439 120.787 120.300 0.079 0.000 2.224 440 Y HA -0.202 4.347 4.550 -0.003 0.000 0.289 440 Y C 2.680 178.521 175.900 -0.098 0.000 1.146 440 Y CA 1.877 59.947 58.100 -0.050 0.000 1.182 440 Y CB -1.286 37.238 38.460 0.106 0.000 0.983 440 Y HN 0.043 nan 8.280 nan 0.000 0.524 441 T N 0.045 114.659 114.554 0.100 0.000 2.708 441 T HA -0.206 4.142 4.350 -0.003 0.000 0.266 441 T C 1.950 176.605 174.700 -0.075 0.000 1.037 441 T CA 1.672 63.797 62.100 0.042 0.000 1.146 441 T CB -0.327 68.593 68.868 0.086 0.000 0.865 441 T HN 0.286 nan 8.240 nan 0.000 0.435 442 M N 0.742 120.283 119.600 -0.099 0.000 2.117 442 M HA -0.079 4.399 4.480 -0.003 0.000 0.262 442 M C 2.451 178.606 176.300 -0.242 0.000 1.065 442 M CA 1.502 56.725 55.300 -0.128 0.000 1.114 442 M CB -0.400 32.172 32.600 -0.048 0.000 1.361 442 M HN 0.141 nan 8.290 nan 0.000 0.408 443 K N 0.818 120.976 120.400 -0.403 0.000 2.026 443 K HA -0.159 4.160 4.320 -0.003 0.000 0.208 443 K C 1.970 178.417 176.600 -0.256 0.000 1.048 443 K CA 1.658 57.688 56.287 -0.429 0.000 0.929 443 K CB -0.111 31.970 32.500 -0.698 0.000 0.713 443 K HN 0.262 nan 8.250 nan 0.000 0.439 444 A N 1.038 123.735 122.820 -0.205 0.000 1.898 444 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 444 A C 2.355 179.748 177.584 -0.317 0.000 1.181 444 A CA 1.750 53.689 52.037 -0.163 0.000 0.620 444 A CB -0.829 18.131 19.000 -0.066 0.000 0.819 444 A HN 0.506 nan 8.150 nan 0.000 0.442 445 A N -0.787 121.747 122.820 -0.478 0.000 1.908 445 A HA -0.064 4.254 4.320 -0.003 0.000 0.218 445 A C 1.895 179.259 177.584 -0.367 0.000 1.181 445 A CA 1.779 53.360 52.037 -0.760 0.000 0.627 445 A CB -0.475 18.226 19.000 -0.497 0.000 0.818 445 A HN 0.409 nan 8.150 nan 0.000 0.445 446 L N -0.995 120.091 121.223 -0.229 0.000 2.552 446 L HA 0.191 4.529 4.340 -0.003 0.000 0.227 446 L C 1.740 178.545 176.870 -0.109 0.000 1.146 446 L CA 1.131 55.889 54.840 -0.137 0.000 0.858 446 L CB -0.997 40.998 42.059 -0.108 0.000 0.969 446 L HN 0.699 nan 8.230 nan 0.000 0.451 447 G N -0.229 108.496 108.800 -0.125 0.000 2.198 447 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 447 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 447 G C 0.091 174.954 174.900 -0.063 0.000 1.025 447 G CA 0.038 45.092 45.100 -0.076 0.000 0.769 447 G HN 0.167 nan 8.290 nan 0.000 0.507 448 L N 1.083 122.252 121.223 -0.090 0.000 2.418 448 L HA 0.502 4.840 4.340 -0.003 0.000 0.274 448 L C 0.839 177.677 176.870 -0.054 0.000 1.135 448 L CA 0.136 54.929 54.840 -0.078 0.000 0.870 448 L CB 0.708 42.694 42.059 -0.122 0.000 1.154 448 L HN 0.517 nan 8.230 nan 0.000 0.462 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.502 32.500 0.003 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543