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 3b98_1_B DATA FIRST_RESID 22 DATA SEQUENCE RTRRRNEPPL DKGMIPWLGH ALEFGKDAAK FLTRMKEKHG DIFTVRAAGL DATA SEQUENCE YITVLLDSNC YDAVLSDVAS LDQTSYAQVL MKRIFNMILP SHNPESEKKR DATA SEQUENCE AEMHFQGASL TQLSNSMQNN LRLLMTPSEM GLKXXXWKKD GLFNLCYSLL DATA SEQUENCE FKTGYLTVFG AXXXXSAALT QIYEEFRRFD KLLPKLARTT VNKEEKQIAS DATA SEQUENCE AAREKLWKWL XXXXXXXXXX XXSWLGSYVK QLQDEGIDAE MQRRAMLLQL DATA SEQUENCE WVTQGNAGPA AFWVMGYLLT HPEALRAVRE EIQXXXXXXX XXXXXNTPVF DATA SEQUENCE DSVLWETLRL TAAALITRDV TQDKKICLSN GQEYHLRRGD RLCVFPFISP DATA SEQUENCE QMDPQIHQQP EMFQFDRFLN ADRTEKKDFF KNGARVKYPS VPWGTEDNLC DATA SEQUENCE PGRHFAVHAI KELVFTILTR FDVELCDKNA TVPLVDPSRY GFGILQPAGD DATA SEQUENCE LEIRYRIR 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.246 176.300 -0.089 0.000 0.893 22 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 22 R CB 0.000 30.103 30.300 -0.328 0.000 0.687 23 T N 0.494 114.997 114.554 -0.085 0.000 2.906 23 T HA 0.584 4.934 4.350 0.000 0.000 0.295 23 T C -0.229 174.435 174.700 -0.060 0.000 1.061 23 T CA -1.106 60.962 62.100 -0.052 0.000 1.000 23 T CB 1.608 70.464 68.868 -0.020 0.000 1.103 23 T HN 0.535 nan 8.240 nan 0.000 0.486 24 R N 1.179 121.656 120.500 -0.040 0.000 2.570 24 R HA 0.305 4.645 4.340 0.000 0.000 0.277 24 R C 0.471 176.761 176.300 -0.017 0.000 1.039 24 R CA -0.050 56.032 56.100 -0.029 0.000 1.065 24 R CB 0.503 30.795 30.300 -0.013 0.000 0.964 24 R HN 0.530 nan 8.270 nan 0.000 0.428 25 R N 1.278 121.773 120.500 -0.008 0.000 2.691 25 R HA 0.257 4.597 4.340 0.000 0.000 0.259 25 R C -0.029 176.270 176.300 -0.001 0.000 1.048 25 R CA -1.046 55.059 56.100 0.008 0.000 1.086 25 R CB 0.811 31.130 30.300 0.032 0.000 1.166 25 R HN 0.474 nan 8.270 nan 0.000 0.526 26 R N 1.550 122.051 120.500 0.002 0.000 2.500 26 R HA -0.246 4.094 4.340 0.000 0.000 0.281 26 R C -0.392 175.797 176.300 -0.185 0.000 0.953 26 R CA 0.768 56.838 56.100 -0.049 0.000 1.108 26 R CB 0.009 30.309 30.300 0.001 0.000 0.901 26 R HN 0.672 nan 8.270 nan 0.000 0.410 27 N N 0.943 119.479 118.700 -0.272 0.000 2.857 27 N HA -0.205 4.536 4.740 0.000 0.000 0.242 27 N C -1.051 174.303 175.510 -0.261 0.000 0.983 27 N CA 1.715 54.488 53.050 -0.462 0.000 0.934 27 N CB -0.755 37.125 38.487 -1.011 0.000 1.115 27 N HN 0.712 nan 8.380 nan 0.000 0.593 28 E N 0.642 120.794 120.200 -0.080 0.000 2.390 28 E HA 0.177 4.527 4.350 0.000 0.000 0.261 28 E C -2.104 174.581 176.600 0.141 0.000 1.076 28 E CA -1.297 55.138 56.400 0.058 0.000 0.905 28 E CB 0.430 30.153 29.700 0.039 0.000 0.984 28 E HN 0.125 nan 8.360 nan 0.000 0.427 29 P HA 0.060 nan 4.420 nan 0.000 0.271 29 P C -2.530 174.811 177.300 0.069 0.000 1.244 29 P CA -1.060 62.123 63.100 0.137 0.000 0.793 29 P CB -0.351 31.333 31.700 -0.027 0.000 0.984 30 P HA -0.005 nan 4.420 nan 0.000 0.263 30 P C -0.762 176.451 177.300 -0.145 0.000 1.175 30 P CA 0.514 63.584 63.100 -0.051 0.000 0.761 30 P CB 0.145 31.794 31.700 -0.085 0.000 0.794 31 L N 3.823 124.972 121.223 -0.123 0.000 2.305 31 L HA 0.489 4.829 4.340 0.000 0.000 0.284 31 L C -0.675 176.172 176.870 -0.039 0.000 1.013 31 L CA 0.029 54.838 54.840 -0.052 0.000 0.819 31 L CB 1.169 43.223 42.059 -0.009 0.000 1.227 31 L HN 0.154 nan 8.230 nan 0.000 0.417 32 D N 3.880 124.297 120.400 0.028 0.000 2.438 32 D HA 0.228 4.869 4.640 0.000 0.000 0.257 32 D C 0.405 176.909 176.300 0.341 0.000 1.148 32 D CA -0.169 53.928 54.000 0.163 0.000 0.902 32 D CB 1.155 42.017 40.800 0.104 0.000 1.062 32 D HN 0.594 nan 8.370 nan 0.000 0.518 33 K N 1.114 121.673 120.400 0.264 0.000 2.296 33 K HA 0.214 4.534 4.320 0.000 0.000 0.200 33 K C 1.046 177.647 176.600 0.001 0.000 1.048 33 K CA 0.521 56.930 56.287 0.202 0.000 0.966 33 K CB 0.146 32.751 32.500 0.175 0.000 0.754 33 K HN 0.619 nan 8.250 nan 0.000 0.466 34 G N 0.947 109.727 108.800 -0.033 0.000 2.731 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 34 G C 0.248 175.073 174.900 -0.125 0.000 1.395 34 G CA -0.553 44.338 45.100 -0.349 0.000 0.870 34 G HN -0.077 nan 8.290 nan 0.000 0.591 35 M N 0.585 120.135 119.600 -0.083 0.000 2.394 35 M HA 0.135 4.616 4.480 0.000 0.000 0.264 35 M C 1.612 177.900 176.300 -0.019 0.000 1.073 35 M CA 1.044 56.331 55.300 -0.021 0.000 1.111 35 M CB -0.578 32.022 32.600 0.001 0.000 1.401 35 M HN 0.477 nan 8.290 nan 0.000 0.448 36 I N 1.685 122.226 120.570 -0.048 0.000 2.337 36 I HA 0.122 4.292 4.170 0.000 0.000 0.291 36 I C -2.006 174.118 176.117 0.011 0.000 1.046 36 I CA -1.818 59.475 61.300 -0.012 0.000 1.324 36 I CB 0.445 38.437 38.000 -0.014 0.000 1.409 36 I HN -0.095 nan 8.210 nan 0.000 0.494 37 P HA -0.106 nan 4.420 nan 0.000 0.265 37 P C 0.200 177.627 177.300 0.213 0.000 1.193 37 P CA 0.247 63.411 63.100 0.106 0.000 0.765 37 P CB 0.354 32.115 31.700 0.103 0.000 0.823 38 W N 2.762 124.044 121.300 -0.030 0.000 0.764 38 W HA -0.390 4.270 4.660 0.000 0.000 0.224 38 W C 1.382 177.856 176.519 -0.075 0.000 1.033 38 W CA 2.101 59.417 57.345 -0.048 0.000 0.992 38 W CB -1.984 27.458 29.460 -0.029 0.000 1.776 38 W HN 0.291 nan 8.180 nan 0.000 0.507 39 L N 1.332 122.687 121.223 0.219 0.000 2.012 39 L HA 0.172 4.512 4.340 0.000 0.000 0.210 39 L C 2.319 179.080 176.870 -0.182 0.000 1.073 39 L CA 4.137 58.992 54.840 0.024 0.000 0.748 39 L CB -1.404 40.751 42.059 0.159 0.000 0.891 39 L HN 1.007 nan 8.230 nan 0.000 0.431 40 G N -1.364 107.343 108.800 -0.155 0.000 2.596 40 G HA2 -0.402 3.558 3.960 0.000 0.000 0.304 40 G HA3 -0.402 3.558 3.960 0.000 0.000 0.304 40 G C 0.824 175.537 174.900 -0.312 0.000 1.189 40 G CA 0.489 45.433 45.100 -0.259 0.000 0.986 40 G HN 0.511 nan 8.290 nan 0.000 0.548 41 H N 1.741 120.754 119.070 -0.096 0.000 2.517 41 H HA 0.430 4.986 4.556 0.000 0.000 0.282 41 H C 2.567 177.737 175.328 -0.263 0.000 1.023 41 H CA 1.173 57.104 56.048 -0.196 0.000 1.169 41 H CB -0.208 29.415 29.762 -0.232 0.000 1.454 41 H HN 0.692 nan 8.280 nan 0.000 0.556 42 A N 1.327 124.094 122.820 -0.088 0.000 1.927 42 A HA -0.205 4.115 4.320 0.000 0.000 0.220 42 A C 2.398 179.936 177.584 -0.076 0.000 1.185 42 A CA 1.544 53.526 52.037 -0.093 0.000 0.639 42 A CB -0.614 18.314 19.000 -0.121 0.000 0.820 42 A HN 0.337 nan 8.150 nan 0.000 0.451 43 L N -0.480 120.707 121.223 -0.061 0.000 2.027 43 L HA -0.097 4.243 4.340 0.000 0.000 0.206 43 L C 2.365 179.213 176.870 -0.037 0.000 1.074 43 L CA 2.582 57.402 54.840 -0.033 0.000 0.745 43 L CB -0.535 41.517 42.059 -0.011 0.000 0.898 43 L HN 0.576 nan 8.230 nan 0.000 0.433 44 E N -1.220 118.930 120.200 -0.084 0.000 2.077 44 E HA -0.264 4.087 4.350 0.000 0.000 0.193 44 E C 2.143 178.673 176.600 -0.118 0.000 0.989 44 E CA 1.173 57.521 56.400 -0.086 0.000 0.800 44 E CB -0.238 29.412 29.700 -0.084 0.000 0.746 44 E HN 0.477 nan 8.360 nan 0.000 0.452 45 F N 0.918 120.515 119.950 -0.588 0.000 2.102 45 F HA -0.054 4.473 4.527 0.000 0.000 0.298 45 F C 2.131 177.857 175.800 -0.124 0.000 1.105 45 F CA 1.763 59.488 58.000 -0.459 0.000 1.239 45 F CB -0.994 37.689 39.000 -0.529 0.000 0.991 45 F HN 0.055 nan 8.300 nan 0.000 0.474 46 G N -0.233 108.605 108.800 0.062 0.000 2.408 46 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 46 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 46 G C 1.868 176.823 174.900 0.091 0.000 1.150 46 G CA 0.555 45.669 45.100 0.023 0.000 0.776 46 G HN 0.309 nan 8.290 nan 0.000 0.542 47 K N -0.551 119.903 120.400 0.090 0.000 2.001 47 K HA -0.041 4.279 4.320 0.000 0.000 0.208 47 K C 0.148 176.851 176.600 0.172 0.000 1.048 47 K CA 1.160 57.510 56.287 0.106 0.000 0.932 47 K CB 0.139 32.688 32.500 0.081 0.000 0.715 47 K HN 0.170 nan 8.250 nan 0.000 0.437 48 D N -1.513 119.009 120.400 0.203 0.000 2.328 48 D HA 0.214 4.854 4.640 0.000 0.000 0.243 48 D C -0.036 176.400 176.300 0.226 0.000 1.324 48 D CA -0.095 54.059 54.000 0.258 0.000 0.966 48 D CB 1.355 42.283 40.800 0.213 0.000 1.324 48 D HN 0.063 nan 8.370 nan 0.000 0.549 49 A N 2.838 125.817 122.820 0.264 0.000 1.940 49 A HA -0.007 4.313 4.320 0.000 0.000 0.219 49 A C 2.083 179.774 177.584 0.179 0.000 1.176 49 A CA 1.991 54.224 52.037 0.327 0.000 0.631 49 A CB -0.231 18.933 19.000 0.274 0.000 0.814 49 A HN 0.566 nan 8.150 nan 0.000 0.446 50 A N -0.436 122.273 122.820 -0.185 0.000 1.873 50 A HA -0.131 4.189 4.320 0.000 0.000 0.215 50 A C 2.134 179.680 177.584 -0.063 0.000 1.186 50 A CA 1.916 53.841 52.037 -0.187 0.000 0.616 50 A CB -0.455 18.057 19.000 -0.814 0.000 0.823 50 A HN 0.513 nan 8.150 nan 0.000 0.442 51 K N -1.506 118.858 120.400 -0.060 0.000 2.026 51 K HA -0.165 4.155 4.320 0.000 0.000 0.208 51 K C 1.795 178.414 176.600 0.030 0.000 1.048 51 K CA 1.777 58.073 56.287 0.016 0.000 0.929 51 K CB -0.343 32.198 32.500 0.068 0.000 0.713 51 K HN 0.433 nan 8.250 nan 0.000 0.439 52 F N 1.381 121.290 119.950 -0.069 0.000 2.102 52 F HA -0.135 4.392 4.527 0.000 0.000 0.298 52 F C 1.551 177.222 175.800 -0.216 0.000 1.105 52 F CA 1.395 59.311 58.000 -0.139 0.000 1.239 52 F CB -0.193 38.718 39.000 -0.149 0.000 0.991 52 F HN -0.043 nan 8.300 nan 0.000 0.474 53 L N -0.631 120.380 121.223 -0.354 0.000 2.217 53 L HA -0.145 4.195 4.340 0.000 0.000 0.211 53 L C 2.249 178.976 176.870 -0.238 0.000 1.107 53 L CA 1.370 55.991 54.840 -0.364 0.000 0.783 53 L CB -1.079 40.990 42.059 0.016 0.000 0.919 53 L HN 0.143 nan 8.230 nan 0.000 0.442 54 T N -0.702 113.756 114.554 -0.159 0.000 2.777 54 T HA -0.201 4.149 4.350 0.000 0.000 0.266 54 T C 2.032 176.602 174.700 -0.218 0.000 1.040 54 T CA 1.159 63.179 62.100 -0.134 0.000 1.141 54 T CB -0.171 68.648 68.868 -0.082 0.000 0.868 54 T HN 0.273 nan 8.240 nan 0.000 0.444 55 R N 0.413 120.751 120.500 -0.270 0.000 2.081 55 R HA -0.051 4.289 4.340 0.000 0.000 0.235 55 R C 2.301 178.327 176.300 -0.457 0.000 1.131 55 R CA 1.250 57.175 56.100 -0.292 0.000 0.960 55 R CB -0.232 29.934 30.300 -0.224 0.000 0.856 55 R HN 0.244 nan 8.270 nan 0.000 0.436 56 M N 1.039 120.192 119.600 -0.746 0.000 2.159 56 M HA -0.157 4.323 4.480 0.000 0.000 0.263 56 M C 2.180 177.917 176.300 -0.938 0.000 1.063 56 M CA 1.548 56.208 55.300 -1.067 0.000 1.110 56 M CB -0.781 30.735 32.600 -1.805 0.000 1.374 56 M HN 0.154 nan 8.290 nan 0.000 0.411 57 K N 0.422 120.486 120.400 -0.560 0.000 2.026 57 K HA -0.234 4.086 4.320 0.000 0.000 0.208 57 K C 1.896 178.401 176.600 -0.158 0.000 1.048 57 K CA 1.858 58.048 56.287 -0.161 0.000 0.929 57 K CB -0.061 32.440 32.500 0.002 0.000 0.713 57 K HN 0.120 nan 8.250 nan 0.000 0.439 58 E N 0.951 121.033 120.200 -0.196 0.000 2.118 58 E HA -0.206 4.144 4.350 0.000 0.000 0.195 58 E C 1.867 178.340 176.600 -0.211 0.000 0.992 58 E CA 1.580 57.881 56.400 -0.166 0.000 0.804 58 E CB 0.056 29.663 29.700 -0.154 0.000 0.741 58 E HN 0.286 nan 8.360 nan 0.000 0.458 59 K N -1.392 118.810 120.400 -0.330 0.000 2.062 59 K HA -0.114 4.206 4.320 0.000 0.000 0.205 59 K C 1.482 177.752 176.600 -0.551 0.000 1.051 59 K CA 1.446 57.441 56.287 -0.486 0.000 0.941 59 K CB 0.068 32.172 32.500 -0.660 0.000 0.719 59 K HN 0.289 nan 8.250 nan 0.000 0.440 60 H N -1.906 117.052 119.070 -0.186 0.000 3.205 60 H HA 0.248 4.805 4.556 0.000 0.000 0.252 60 H C 0.871 176.206 175.328 0.012 0.000 1.015 60 H CA 0.763 56.762 56.048 -0.081 0.000 1.192 60 H CB 1.544 31.250 29.762 -0.093 0.000 1.474 60 H HN 0.403 nan 8.280 nan 0.000 0.484 61 G N 1.183 110.047 108.800 0.107 0.000 2.447 61 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 61 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 61 G C -0.327 174.672 174.900 0.166 0.000 1.261 61 G CA -0.010 45.154 45.100 0.106 0.000 1.000 61 G HN 0.154 nan 8.290 nan 0.000 0.515 62 D N -0.176 120.265 120.400 0.069 0.000 2.363 62 D HA 0.197 4.837 4.640 0.000 0.000 0.220 62 D C 0.928 177.181 176.300 -0.080 0.000 0.994 62 D CA 1.298 55.311 54.000 0.022 0.000 0.890 62 D CB 0.398 41.187 40.800 -0.020 0.000 0.906 62 D HN 0.494 nan 8.370 nan 0.000 0.530 63 I N 0.148 120.643 120.570 -0.124 0.000 2.692 63 I HA 0.367 4.537 4.170 0.000 0.000 0.293 63 I C -1.758 174.273 176.117 -0.143 0.000 1.200 63 I CA -0.955 60.143 61.300 -0.337 0.000 1.036 63 I CB 1.352 39.023 38.000 -0.549 0.000 1.258 63 I HN -0.230 nan 8.210 nan 0.000 0.421 64 F N 2.480 122.335 119.950 -0.158 0.000 2.719 64 F HA 0.631 5.158 4.527 0.000 0.000 0.309 64 F C -1.403 174.325 175.800 -0.120 0.000 1.138 64 F CA -0.741 57.160 58.000 -0.166 0.000 0.943 64 F CB 1.312 40.194 39.000 -0.197 0.000 1.304 64 F HN 0.159 nan 8.300 nan 0.000 0.445 65 T N 2.092 116.702 114.554 0.092 0.000 2.797 65 T HA 0.668 5.018 4.350 0.000 0.000 0.279 65 T C -1.019 173.813 174.700 0.221 0.000 0.991 65 T CA -0.683 61.485 62.100 0.113 0.000 0.979 65 T CB 1.825 70.742 68.868 0.081 0.000 0.943 65 T HN 0.631 nan 8.240 nan 0.000 0.444 66 V N 3.120 123.200 119.914 0.276 0.000 2.628 66 V HA 0.551 4.671 4.120 0.000 0.000 0.306 66 V C 0.012 176.271 176.094 0.275 0.000 1.045 66 V CA -1.054 61.440 62.300 0.322 0.000 0.905 66 V CB 2.055 34.090 31.823 0.353 0.000 0.997 66 V HN 0.722 nan 8.190 nan 0.000 0.436 67 R N 3.310 123.949 120.500 0.231 0.000 2.312 67 R HA 0.771 5.111 4.340 0.000 0.000 0.311 67 R C -0.776 175.472 176.300 -0.088 0.000 1.004 67 R CA -0.152 55.854 56.100 -0.157 0.000 0.902 67 R CB 1.347 31.524 30.300 -0.206 0.000 1.073 67 R HN 0.816 nan 8.270 nan 0.000 0.457 68 A N 3.014 125.681 122.820 -0.256 0.000 2.466 68 A HA 0.522 4.842 4.320 0.000 0.000 0.284 68 A C -0.109 177.189 177.584 -0.477 0.000 1.049 68 A CA 0.023 51.917 52.037 -0.238 0.000 0.760 68 A CB 1.321 20.301 19.000 -0.032 0.000 1.274 68 A HN 1.244 nan 8.150 nan 0.000 0.412 69 A N 1.408 123.813 122.820 -0.691 0.000 2.687 69 A HA 0.287 4.608 4.320 0.000 0.000 0.299 69 A C 2.094 178.651 177.584 -1.712 0.000 1.497 69 A CA 2.018 53.280 52.037 -1.292 0.000 0.751 69 A CB -1.686 16.956 19.000 -0.596 0.000 1.048 69 A HN 3.168 nan 8.150 nan 0.000 0.464 70 G N -2.825 104.908 108.800 -1.778 0.000 2.184 70 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 70 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 70 G C 0.174 174.718 174.900 -0.593 0.000 0.975 70 G CA 0.750 45.137 45.100 -1.188 0.000 0.642 70 G HN 1.491 nan 8.290 nan 0.000 0.536 71 L N -0.583 120.295 121.223 -0.575 0.000 2.334 71 L HA 0.682 5.022 4.340 0.000 0.000 0.272 71 L C -0.146 176.440 176.870 -0.474 0.000 1.020 71 L CA -1.400 53.231 54.840 -0.349 0.000 0.812 71 L CB 1.354 43.295 42.059 -0.197 0.000 1.264 71 L HN 0.067 nan 8.230 nan 0.000 0.439 72 Y N 2.341 122.622 120.300 -0.031 0.000 2.331 72 Y HA 0.509 5.060 4.550 0.000 0.000 0.338 72 Y C -0.167 175.738 175.900 0.009 0.000 0.976 72 Y CA -0.407 57.695 58.100 0.003 0.000 1.137 72 Y CB 1.368 39.834 38.460 0.009 0.000 1.172 72 Y HN 0.299 nan 8.280 nan 0.000 0.478 73 I N 3.308 123.974 120.570 0.159 0.000 2.382 73 I HA 0.288 4.458 4.170 0.000 0.000 0.286 73 I C -0.324 175.836 176.117 0.072 0.000 1.002 73 I CA -0.469 60.890 61.300 0.099 0.000 1.135 73 I CB 1.688 39.772 38.000 0.140 0.000 1.288 73 I HN 0.514 nan 8.210 nan 0.000 0.448 74 T N 5.867 120.420 114.554 -0.001 0.000 2.771 74 T HA 0.425 4.775 4.350 0.000 0.000 0.291 74 T C -0.032 174.546 174.700 -0.203 0.000 0.954 74 T CA -0.356 61.685 62.100 -0.098 0.000 1.045 74 T CB 1.119 69.945 68.868 -0.070 0.000 0.917 74 T HN 0.187 nan 8.240 nan 0.000 0.484 75 V N 5.252 124.898 119.914 -0.447 0.000 2.459 75 V HA 0.489 4.609 4.120 0.000 0.000 0.295 75 V C -0.185 175.556 176.094 -0.588 0.000 1.029 75 V CA -0.883 61.091 62.300 -0.543 0.000 0.874 75 V CB 1.756 33.128 31.823 -0.751 0.000 0.985 75 V HN 0.698 nan 8.190 nan 0.000 0.438 76 L N 5.917 126.962 121.223 -0.296 0.000 2.325 76 L HA 0.556 4.897 4.340 0.000 0.000 0.281 76 L C -0.329 176.579 176.870 0.062 0.000 1.004 76 L CA -0.399 54.356 54.840 -0.142 0.000 0.823 76 L CB 1.659 43.693 42.059 -0.042 0.000 1.236 76 L HN 0.683 nan 8.230 nan 0.000 0.415 77 L N 3.125 124.404 121.223 0.094 0.000 3.184 77 L HA 0.271 4.611 4.340 0.000 0.000 0.283 77 L C -0.161 176.771 176.870 0.103 0.000 1.218 77 L CA -0.148 54.818 54.840 0.210 0.000 1.028 77 L CB 0.591 42.723 42.059 0.122 0.000 1.400 77 L HN 0.510 nan 8.230 nan 0.000 0.591 78 D N 0.652 121.075 120.400 0.038 0.000 2.393 78 D HA 0.054 4.694 4.640 0.000 0.000 0.232 78 D C 1.317 177.344 176.300 -0.455 0.000 1.192 78 D CA 0.114 54.038 54.000 -0.126 0.000 0.882 78 D CB 1.403 42.165 40.800 -0.063 0.000 1.038 78 D HN 0.151 nan 8.370 nan 0.000 0.499 79 S N 2.777 118.043 115.700 -0.724 0.000 2.447 79 S HA -0.206 4.264 4.470 0.000 0.000 0.233 79 S C 1.394 175.595 174.600 -0.665 0.000 1.006 79 S CA 0.928 58.322 58.200 -1.343 0.000 0.957 79 S CB -0.592 62.169 63.200 -0.731 0.000 0.773 79 S HN 0.682 nan 8.310 nan 0.000 0.507 80 N N -0.280 118.220 118.700 -0.333 0.000 2.521 80 N HA 0.025 4.766 4.740 0.000 0.000 0.188 80 N C 1.117 176.580 175.510 -0.079 0.000 1.146 80 N CA 0.763 53.720 53.050 -0.154 0.000 0.893 80 N CB -0.312 38.112 38.487 -0.105 0.000 0.975 80 N HN 0.416 nan 8.380 nan 0.000 0.451 81 C N -0.919 118.326 119.300 -0.092 0.000 3.065 81 C HA 0.271 4.731 4.460 0.000 0.000 0.285 81 C C 1.525 176.619 174.990 0.173 0.000 1.257 81 C CA -0.757 58.286 59.018 0.042 0.000 1.691 81 C CB -1.243 26.529 27.740 0.054 0.000 2.089 81 C HN 0.396 nan 8.230 nan 0.000 0.630 82 Y N 2.415 122.747 120.300 0.054 0.000 2.097 82 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 82 Y C 2.211 178.150 175.900 0.065 0.000 1.152 82 Y CA 1.253 59.386 58.100 0.056 0.000 1.136 82 Y CB -1.094 37.407 38.460 0.067 0.000 0.975 82 Y HN 0.349 nan 8.280 nan 0.000 0.498 83 D N -0.407 120.154 120.400 0.268 0.000 2.097 83 D HA -0.146 4.494 4.640 0.000 0.000 0.195 83 D C 2.320 178.702 176.300 0.137 0.000 0.989 83 D CA 1.542 55.655 54.000 0.188 0.000 0.827 83 D CB -0.557 40.366 40.800 0.205 0.000 0.966 83 D HN 0.287 nan 8.370 nan 0.000 0.456 84 A N 0.901 123.795 122.820 0.123 0.000 1.902 84 A HA -0.143 4.177 4.320 0.000 0.000 0.217 84 A C 2.603 180.239 177.584 0.087 0.000 1.181 84 A CA 1.365 53.458 52.037 0.093 0.000 0.623 84 A CB -0.802 18.246 19.000 0.079 0.000 0.818 84 A HN 0.142 nan 8.150 nan 0.000 0.443 85 V N 0.009 119.983 119.914 0.099 0.000 2.261 85 V HA -0.240 3.880 4.120 0.000 0.000 0.246 85 V C 2.483 178.619 176.094 0.070 0.000 1.047 85 V CA 1.991 64.342 62.300 0.084 0.000 1.015 85 V CB -0.734 31.145 31.823 0.093 0.000 0.642 85 V HN 0.567 nan 8.190 nan 0.000 0.446 86 L N 0.918 122.188 121.223 0.077 0.000 2.376 86 L HA -0.077 4.263 4.340 0.000 0.000 0.219 86 L C 2.563 179.469 176.870 0.060 0.000 1.133 86 L CA 1.240 56.116 54.840 0.059 0.000 0.816 86 L CB -0.579 41.513 42.059 0.055 0.000 0.933 86 L HN 0.543 nan 8.230 nan 0.000 0.449 87 S N -1.715 114.025 115.700 0.067 0.000 2.474 87 S HA -0.167 4.303 4.470 0.000 0.000 0.235 87 S C 1.078 175.709 174.600 0.052 0.000 0.997 87 S CA 0.511 58.748 58.200 0.061 0.000 0.949 87 S CB -0.352 62.887 63.200 0.065 0.000 0.766 87 S HN 0.322 nan 8.310 nan 0.000 0.517 88 D N 2.556 122.986 120.400 0.049 0.000 2.551 88 D HA 0.171 4.811 4.640 0.000 0.000 0.223 88 D C 1.398 177.722 176.300 0.040 0.000 1.144 88 D CA -0.007 54.018 54.000 0.042 0.000 1.025 88 D CB 0.702 41.526 40.800 0.039 0.000 1.085 88 D HN 0.243 nan 8.370 nan 0.000 0.506 89 V N 1.496 121.435 119.914 0.041 0.000 2.759 89 V HA -0.057 4.063 4.120 0.000 0.000 0.256 89 V C 2.074 178.190 176.094 0.037 0.000 1.080 89 V CA 1.340 63.664 62.300 0.041 0.000 1.101 89 V CB -0.789 31.061 31.823 0.044 0.000 0.698 89 V HN 0.367 nan 8.190 nan 0.000 0.477 90 A N 0.266 123.106 122.820 0.033 0.000 2.067 90 A HA -0.010 4.310 4.320 0.000 0.000 0.219 90 A C 2.310 179.911 177.584 0.028 0.000 1.158 90 A CA 1.898 53.952 52.037 0.029 0.000 0.661 90 A CB -0.419 18.596 19.000 0.025 0.000 0.801 90 A HN 0.602 nan 8.150 nan 0.000 0.452 91 S N -1.552 114.165 115.700 0.029 0.000 2.526 91 S HA 0.404 4.874 4.470 0.000 0.000 0.220 91 S C 0.093 174.710 174.600 0.029 0.000 1.017 91 S CA -0.193 58.023 58.200 0.026 0.000 0.930 91 S CB 0.238 63.452 63.200 0.023 0.000 0.856 91 S HN 0.339 nan 8.310 nan 0.000 0.497 92 L N 2.599 123.842 121.223 0.033 0.000 2.427 92 L HA 0.471 4.811 4.340 0.000 0.000 0.264 92 L C -1.350 175.545 176.870 0.042 0.000 0.989 92 L CA -0.571 54.289 54.840 0.033 0.000 0.865 92 L CB 1.587 43.664 42.059 0.029 0.000 1.209 92 L HN -0.029 nan 8.230 nan 0.000 0.430 93 D N 1.649 122.077 120.400 0.047 0.000 2.249 93 D HA 0.103 4.744 4.640 0.000 0.000 0.246 93 D C 0.616 176.961 176.300 0.076 0.000 1.114 93 D CA -0.097 53.939 54.000 0.060 0.000 0.854 93 D CB 1.608 42.445 40.800 0.061 0.000 1.132 93 D HN 0.491 nan 8.370 nan 0.000 0.461 94 Q N 2.078 121.930 119.800 0.087 0.000 2.302 94 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 94 Q C 1.046 177.128 176.000 0.136 0.000 0.936 94 Q CA 0.661 56.531 55.803 0.113 0.000 0.886 94 Q CB 0.386 29.189 28.738 0.108 0.000 0.986 94 Q HN 0.600 nan 8.270 nan 0.000 0.487 95 T N 0.087 114.711 114.554 0.116 0.000 2.821 95 T HA -0.087 4.263 4.350 0.000 0.000 0.267 95 T C 1.900 176.671 174.700 0.118 0.000 1.046 95 T CA 1.428 63.599 62.100 0.117 0.000 1.139 95 T CB -0.088 68.841 68.868 0.102 0.000 0.871 95 T HN 0.202 nan 8.240 nan 0.000 0.454 96 S N 0.487 116.260 115.700 0.122 0.000 2.355 96 S HA -0.074 4.396 4.470 0.000 0.000 0.222 96 S C 1.741 176.432 174.600 0.152 0.000 1.031 96 S CA 0.846 59.119 58.200 0.121 0.000 0.993 96 S CB -0.476 62.792 63.200 0.112 0.000 0.859 96 S HN 0.577 nan 8.310 nan 0.000 0.453 97 Y N 2.330 122.664 120.300 0.055 0.000 2.293 97 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 97 Y C 2.337 178.285 175.900 0.081 0.000 1.137 97 Y CA 0.489 58.621 58.100 0.054 0.000 1.202 97 Y CB -0.678 37.804 38.460 0.036 0.000 0.990 97 Y HN 0.213 nan 8.280 nan 0.000 0.537 98 A N -0.047 122.819 122.820 0.075 0.000 1.933 98 A HA -0.228 4.092 4.320 0.000 0.000 0.218 98 A C 2.101 179.692 177.584 0.012 0.000 1.175 98 A CA 1.863 53.924 52.037 0.040 0.000 0.628 98 A CB -0.595 18.476 19.000 0.119 0.000 0.814 98 A HN 0.627 nan 8.150 nan 0.000 0.444 99 Q N -0.617 119.202 119.800 0.032 0.000 2.119 99 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 99 Q C 2.123 178.122 176.000 -0.002 0.000 0.972 99 Q CA 1.353 57.175 55.803 0.031 0.000 0.847 99 Q CB -0.292 28.476 28.738 0.051 0.000 0.903 99 Q HN 0.486 nan 8.270 nan 0.000 0.433 100 V N 1.249 121.134 119.914 -0.048 0.000 2.255 100 V HA -0.295 3.825 4.120 0.000 0.000 0.247 100 V C 2.195 178.204 176.094 -0.142 0.000 1.051 100 V CA 1.720 63.965 62.300 -0.092 0.000 1.018 100 V CB -0.526 31.228 31.823 -0.115 0.000 0.641 100 V HN 0.372 nan 8.190 nan 0.000 0.445 101 L N -0.302 120.768 121.223 -0.256 0.000 2.046 101 L HA -0.222 4.118 4.340 0.000 0.000 0.208 101 L C 2.585 179.491 176.870 0.060 0.000 1.077 101 L CA 2.252 56.995 54.840 -0.161 0.000 0.747 101 L CB -0.543 41.409 42.059 -0.179 0.000 0.896 101 L HN 0.493 nan 8.230 nan 0.000 0.432 102 M N -1.247 118.430 119.600 0.129 0.000 2.419 102 M HA -0.122 4.358 4.480 0.000 0.000 0.264 102 M C 2.150 178.576 176.300 0.210 0.000 1.082 102 M CA 1.535 57.005 55.300 0.283 0.000 1.119 102 M CB -0.372 32.320 32.600 0.153 0.000 1.398 102 M HN 0.021 nan 8.290 nan 0.000 0.453 103 K N 1.011 121.469 120.400 0.098 0.000 2.031 103 K HA -0.053 4.267 4.320 0.000 0.000 0.205 103 K C 2.223 178.858 176.600 0.058 0.000 1.049 103 K CA 1.215 57.544 56.287 0.070 0.000 0.939 103 K CB 0.031 32.553 32.500 0.036 0.000 0.717 103 K HN 0.380 nan 8.250 nan 0.000 0.438 104 R N 0.219 120.727 120.500 0.013 0.000 2.066 104 R HA -0.044 4.296 4.340 0.000 0.000 0.232 104 R C 2.380 178.634 176.300 -0.076 0.000 1.131 104 R CA 1.549 57.628 56.100 -0.034 0.000 0.955 104 R CB -0.278 29.981 30.300 -0.068 0.000 0.851 104 R HN 0.284 nan 8.270 nan 0.000 0.432 105 I N -0.964 119.526 120.570 -0.133 0.000 2.429 105 I HA -0.112 4.058 4.170 0.000 0.000 0.247 105 I C 1.213 177.165 176.117 -0.275 0.000 1.099 105 I CA 1.077 62.155 61.300 -0.370 0.000 1.422 105 I CB 0.033 37.584 38.000 -0.749 0.000 1.112 105 I HN -0.013 nan 8.210 nan 0.000 0.430 106 F N -0.020 120.021 119.950 0.152 0.000 2.695 106 F HA 0.265 4.792 4.527 0.000 0.000 0.303 106 F C 0.850 176.802 175.800 0.254 0.000 1.091 106 F CA -0.197 57.946 58.000 0.238 0.000 1.300 106 F CB -0.235 38.883 39.000 0.196 0.000 1.071 106 F HN 0.015 nan 8.300 nan 0.000 0.578 107 N N 1.606 120.481 118.700 0.291 0.000 2.727 107 N HA -0.211 4.530 4.740 0.000 0.000 0.249 107 N C -0.537 175.045 175.510 0.119 0.000 1.048 107 N CA 0.694 53.870 53.050 0.209 0.000 0.714 107 N CB -0.874 37.802 38.487 0.315 0.000 0.959 107 N HN 0.317 nan 8.380 nan 0.000 0.544 108 M N 0.667 120.341 119.600 0.123 0.000 2.393 108 M HA 0.536 5.016 4.480 0.000 0.000 0.316 108 M C -0.224 176.089 176.300 0.021 0.000 1.087 108 M CA -0.485 54.843 55.300 0.045 0.000 0.937 108 M CB 1.928 34.572 32.600 0.073 0.000 1.668 108 M HN -0.025 nan 8.290 nan 0.000 0.438 109 I N 4.124 124.682 120.570 -0.020 0.000 2.533 109 I HA 0.401 4.571 4.170 0.000 0.000 0.290 109 I C -1.171 174.918 176.117 -0.045 0.000 1.056 109 I CA -0.522 60.767 61.300 -0.018 0.000 1.057 109 I CB 2.025 40.019 38.000 -0.009 0.000 1.240 109 I HN 0.571 nan 8.210 nan 0.000 0.423 110 L N 7.474 128.671 121.223 -0.042 0.000 2.408 110 L HA 0.449 4.789 4.340 0.000 0.000 0.257 110 L C -2.468 174.411 176.870 0.016 0.000 1.053 110 L CA -1.595 53.208 54.840 -0.062 0.000 0.922 110 L CB 0.791 42.731 42.059 -0.198 0.000 1.261 110 L HN 0.273 nan 8.230 nan 0.000 0.458 111 P HA 0.223 nan 4.420 nan 0.000 0.276 111 P C 0.399 177.728 177.300 0.049 0.000 1.230 111 P CA 0.027 63.146 63.100 0.031 0.000 0.776 111 P CB 1.274 32.980 31.700 0.011 0.000 0.888 112 S N -1.365 114.368 115.700 0.055 0.000 3.476 112 S HA -0.236 4.234 4.470 0.000 0.000 0.309 112 S C 0.384 175.025 174.600 0.068 0.000 1.222 112 S CA 0.789 59.017 58.200 0.046 0.000 0.922 112 S CB -2.627 60.587 63.200 0.023 0.000 1.023 112 S HN 0.861 nan 8.310 nan 0.000 0.591 113 H N 2.161 121.229 119.070 -0.003 0.000 2.610 113 H HA 0.575 5.131 4.556 0.000 0.000 0.336 113 H C 0.009 175.347 175.328 0.017 0.000 1.087 113 H CA -0.136 55.911 56.048 -0.001 0.000 1.405 113 H CB 0.534 30.297 29.762 0.002 0.000 1.460 113 H HN 0.163 nan 8.280 nan 0.000 0.538 114 N N 5.794 124.160 118.700 -0.558 0.000 2.527 114 N HA 0.180 4.920 4.740 0.000 0.000 0.236 114 N C -2.126 173.081 175.510 -0.505 0.000 0.999 114 N CA -2.404 50.417 53.050 -0.382 0.000 0.935 114 N CB 1.331 39.694 38.487 -0.206 0.000 1.132 114 N HN 0.464 nan 8.380 nan 0.000 0.511 115 P HA -0.080 nan 4.420 nan 0.000 0.217 115 P C 0.927 178.245 177.300 0.030 0.000 1.151 115 P CA 0.849 63.948 63.100 -0.001 0.000 0.828 115 P CB 0.465 32.230 31.700 0.108 0.000 0.788 116 E N -0.536 119.668 120.200 0.005 0.000 2.153 116 E HA -0.165 4.185 4.350 0.000 0.000 0.194 116 E C 2.060 178.682 176.600 0.036 0.000 0.988 116 E CA 1.018 57.437 56.400 0.031 0.000 0.811 116 E CB -0.293 29.419 29.700 0.020 0.000 0.746 116 E HN 0.039 nan 8.360 nan 0.000 0.466 117 S N 0.365 116.066 115.700 0.002 0.000 2.345 117 S HA -0.207 4.263 4.470 0.000 0.000 0.220 117 S C 1.812 176.462 174.600 0.084 0.000 1.031 117 S CA 1.603 59.816 58.200 0.021 0.000 0.996 117 S CB -0.235 62.950 63.200 -0.025 0.000 0.882 117 S HN 0.505 nan 8.310 nan 0.000 0.445 118 E N 0.681 120.955 120.200 0.122 0.000 2.106 118 E HA -0.135 4.215 4.350 0.000 0.000 0.192 118 E C 1.935 178.682 176.600 0.244 0.000 0.984 118 E CA 1.015 57.558 56.400 0.238 0.000 0.806 118 E CB -0.270 29.650 29.700 0.368 0.000 0.750 118 E HN 0.390 nan 8.360 nan 0.000 0.458 119 K N 0.685 121.195 120.400 0.184 0.000 2.063 119 K HA -0.099 4.221 4.320 0.000 0.000 0.208 119 K C 2.300 178.986 176.600 0.143 0.000 1.048 119 K CA 1.226 57.611 56.287 0.163 0.000 0.928 119 K CB -0.036 32.538 32.500 0.124 0.000 0.713 119 K HN -0.031 nan 8.250 nan 0.000 0.442 120 K N 1.097 121.569 120.400 0.120 0.000 2.062 120 K HA -0.064 4.256 4.320 0.000 0.000 0.205 120 K C 2.060 178.731 176.600 0.117 0.000 1.051 120 K CA 1.160 57.507 56.287 0.099 0.000 0.941 120 K CB 0.039 32.584 32.500 0.074 0.000 0.719 120 K HN 0.098 nan 8.250 nan 0.000 0.440 121 R N -0.055 120.541 120.500 0.159 0.000 2.081 121 R HA -0.088 4.252 4.340 0.000 0.000 0.235 121 R C 2.324 178.758 176.300 0.222 0.000 1.131 121 R CA 1.229 57.450 56.100 0.201 0.000 0.960 121 R CB -0.279 30.171 30.300 0.250 0.000 0.856 121 R HN 0.165 nan 8.270 nan 0.000 0.436 122 A N 1.229 124.220 122.820 0.285 0.000 1.877 122 A HA -0.247 4.073 4.320 0.000 0.000 0.216 122 A C 2.051 179.709 177.584 0.124 0.000 1.186 122 A CA 1.644 53.788 52.037 0.178 0.000 0.620 122 A CB -0.559 18.620 19.000 0.298 0.000 0.822 122 A HN 0.448 nan 8.150 nan 0.000 0.443 123 E N -0.918 119.352 120.200 0.116 0.000 2.049 123 E HA -0.249 4.101 4.350 0.000 0.000 0.198 123 E C 2.001 178.637 176.600 0.060 0.000 1.007 123 E CA 1.830 58.282 56.400 0.087 0.000 0.809 123 E CB -0.205 29.538 29.700 0.071 0.000 0.749 123 E HN 0.465 nan 8.360 nan 0.000 0.450 124 M N -0.199 119.426 119.600 0.042 0.000 2.175 124 M HA -0.112 4.368 4.480 0.000 0.000 0.264 124 M C 2.212 178.472 176.300 -0.065 0.000 1.063 124 M CA 1.535 56.838 55.300 0.005 0.000 1.119 124 M CB -1.282 31.334 32.600 0.027 0.000 1.377 124 M HN 0.276 nan 8.290 nan 0.000 0.415 125 H N -0.421 118.503 119.070 -0.244 0.000 2.423 125 H HA -0.057 4.500 4.556 0.000 0.000 0.297 125 H C 0.708 175.629 175.328 -0.677 0.000 1.075 125 H CA 1.460 57.201 56.048 -0.511 0.000 1.342 125 H CB 0.038 29.313 29.762 -0.811 0.000 1.395 125 H HN 0.205 nan 8.280 nan 0.000 0.530 126 F N 1.002 120.784 119.950 -0.279 0.000 2.660 126 F HA 0.199 4.727 4.527 0.000 0.000 0.297 126 F C 0.446 176.174 175.800 -0.119 0.000 1.132 126 F CA -0.171 57.666 58.000 -0.272 0.000 1.372 126 F CB 0.047 38.875 39.000 -0.286 0.000 1.003 126 F HN 0.290 nan 8.300 nan 0.000 0.524 127 Q N -1.511 118.272 119.800 -0.029 0.000 2.544 127 Q HA 0.722 5.062 4.340 0.000 0.000 0.291 127 Q C 0.377 176.323 176.000 -0.090 0.000 1.068 127 Q CA -0.655 55.129 55.803 -0.032 0.000 0.785 127 Q CB 2.106 30.837 28.738 -0.012 0.000 1.481 127 Q HN 0.159 nan 8.270 nan 0.000 0.430 128 G N 0.711 109.459 108.800 -0.087 0.000 2.552 128 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 128 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 128 G C 0.751 175.603 174.900 -0.079 0.000 1.234 128 G CA 0.910 45.963 45.100 -0.079 0.000 0.944 128 G HN 1.426 nan 8.290 nan 0.000 0.568 129 A N -1.115 121.658 122.820 -0.078 0.000 1.972 129 A HA 0.178 4.498 4.320 0.000 0.000 0.219 129 A C 2.761 180.275 177.584 -0.117 0.000 1.169 129 A CA 2.928 54.918 52.037 -0.078 0.000 0.635 129 A CB -0.751 18.211 19.000 -0.064 0.000 0.810 129 A HN 1.462 nan 8.150 nan 0.000 0.446 130 S N -0.370 115.225 115.700 -0.174 0.000 2.370 130 S HA -0.171 4.299 4.470 0.000 0.000 0.226 130 S C 1.852 176.251 174.600 -0.335 0.000 1.033 130 S CA 1.512 59.522 58.200 -0.316 0.000 1.011 130 S CB -0.450 62.462 63.200 -0.478 0.000 0.852 130 S HN 0.539 nan 8.310 nan 0.000 0.457 131 L N 1.891 122.981 121.223 -0.221 0.000 2.083 131 L HA -0.089 4.251 4.340 0.000 0.000 0.209 131 L C 2.184 179.067 176.870 0.023 0.000 1.083 131 L CA 1.867 56.661 54.840 -0.076 0.000 0.752 131 L CB -1.369 40.707 42.059 0.028 0.000 0.899 131 L HN 0.205 nan 8.230 nan 0.000 0.433 132 T N -0.948 113.596 114.554 -0.017 0.000 2.746 132 T HA -0.251 4.099 4.350 0.000 0.000 0.267 132 T C 1.707 176.399 174.700 -0.014 0.000 1.039 132 T CA 1.663 63.758 62.100 -0.008 0.000 1.142 132 T CB -0.187 68.661 68.868 -0.033 0.000 0.866 132 T HN 0.477 nan 8.240 nan 0.000 0.444 133 Q N 0.801 120.573 119.800 -0.048 0.000 2.002 133 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 133 Q C 2.214 178.208 176.000 -0.009 0.000 0.988 133 Q CA 1.516 57.293 55.803 -0.043 0.000 0.843 133 Q CB -0.581 28.111 28.738 -0.076 0.000 0.908 133 Q HN 0.473 nan 8.270 nan 0.000 0.420 134 L N 0.043 121.241 121.223 -0.042 0.000 2.021 134 L HA -0.268 4.072 4.340 0.000 0.000 0.215 134 L C 2.586 179.626 176.870 0.284 0.000 1.074 134 L CA 1.639 56.491 54.840 0.021 0.000 0.760 134 L CB -0.563 41.368 42.059 -0.215 0.000 0.889 134 L HN 0.254 nan 8.230 nan 0.000 0.433 135 S N -0.390 115.498 115.700 0.314 0.000 2.382 135 S HA -0.132 4.338 4.470 0.000 0.000 0.228 135 S C 1.710 176.372 174.600 0.105 0.000 1.027 135 S CA 1.141 59.514 58.200 0.288 0.000 0.991 135 S CB -0.334 62.980 63.200 0.188 0.000 0.823 135 S HN 0.438 nan 8.310 nan 0.000 0.469 136 N N 1.649 120.381 118.700 0.055 0.000 2.120 136 N HA -0.006 4.734 4.740 0.000 0.000 0.188 136 N C 1.865 177.399 175.510 0.041 0.000 1.024 136 N CA 1.181 54.242 53.050 0.018 0.000 0.852 136 N CB -0.645 37.840 38.487 -0.002 0.000 1.003 136 N HN 0.262 nan 8.380 nan 0.000 0.424 137 S N 1.325 117.065 115.700 0.067 0.000 2.359 137 S HA -0.106 4.364 4.470 0.000 0.000 0.224 137 S C 1.898 176.558 174.600 0.100 0.000 1.035 137 S CA 0.853 59.097 58.200 0.074 0.000 1.018 137 S CB -0.215 63.030 63.200 0.074 0.000 0.876 137 S HN 0.326 nan 8.310 nan 0.000 0.448 138 M N 1.820 121.518 119.600 0.165 0.000 2.080 138 M HA -0.202 4.278 4.480 0.000 0.000 0.260 138 M C 1.992 178.328 176.300 0.060 0.000 1.068 138 M CA 1.767 57.157 55.300 0.150 0.000 1.109 138 M CB -1.001 31.700 32.600 0.169 0.000 1.342 138 M HN 0.324 nan 8.290 nan 0.000 0.405 139 Q N -0.077 119.744 119.800 0.035 0.000 2.096 139 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 139 Q C 1.851 177.865 176.000 0.024 0.000 0.982 139 Q CA 1.780 57.590 55.803 0.011 0.000 0.850 139 Q CB -0.256 28.473 28.738 -0.015 0.000 0.901 139 Q HN 0.597 nan 8.270 nan 0.000 0.422 140 N N 0.450 119.168 118.700 0.029 0.000 2.142 140 N HA -0.105 4.635 4.740 0.000 0.000 0.186 140 N C 1.404 176.934 175.510 0.035 0.000 1.023 140 N CA 0.973 54.040 53.050 0.029 0.000 0.852 140 N CB -0.294 38.208 38.487 0.026 0.000 0.998 140 N HN 0.267 nan 8.380 nan 0.000 0.424 141 N N 1.229 119.955 118.700 0.043 0.000 2.142 141 N HA -0.103 4.637 4.740 0.000 0.000 0.186 141 N C 1.826 177.360 175.510 0.041 0.000 1.023 141 N CA 0.379 53.455 53.050 0.044 0.000 0.852 141 N CB -0.471 38.048 38.487 0.055 0.000 0.998 141 N HN 0.168 nan 8.380 nan 0.000 0.424 142 L N 1.684 122.931 121.223 0.040 0.000 2.093 142 L HA -0.038 4.302 4.340 0.000 0.000 0.208 142 L C 2.197 179.094 176.870 0.046 0.000 1.085 142 L CA 1.432 56.294 54.840 0.036 0.000 0.755 142 L CB -0.257 41.821 42.059 0.031 0.000 0.904 142 L HN 0.009 nan 8.230 nan 0.000 0.435 143 R N -0.833 119.695 120.500 0.048 0.000 2.081 143 R HA -0.128 4.212 4.340 0.000 0.000 0.235 143 R C 2.253 178.582 176.300 0.049 0.000 1.131 143 R CA 1.693 57.824 56.100 0.052 0.000 0.960 143 R CB -0.511 29.813 30.300 0.041 0.000 0.856 143 R HN 0.390 nan 8.270 nan 0.000 0.436 144 L N 0.440 121.688 121.223 0.041 0.000 2.201 144 L HA -0.147 4.193 4.340 0.000 0.000 0.212 144 L C 1.999 178.893 176.870 0.040 0.000 1.105 144 L CA 0.938 55.800 54.840 0.038 0.000 0.775 144 L CB -0.105 41.974 42.059 0.034 0.000 0.913 144 L HN 0.217 nan 8.230 nan 0.000 0.440 145 L N -1.343 119.903 121.223 0.039 0.000 2.529 145 L HA 0.037 4.377 4.340 0.000 0.000 0.223 145 L C 1.475 178.367 176.870 0.036 0.000 1.113 145 L CA 0.308 55.165 54.840 0.028 0.000 0.861 145 L CB 0.155 42.221 42.059 0.013 0.000 1.012 145 L HN 0.243 nan 8.230 nan 0.000 0.461 146 M N -0.638 119.003 119.600 0.068 0.000 2.771 146 M HA 0.164 4.644 4.480 0.000 0.000 0.341 146 M C -0.073 176.336 176.300 0.181 0.000 1.226 146 M CA -0.108 55.270 55.300 0.131 0.000 0.955 146 M CB 0.412 33.112 32.600 0.166 0.000 1.318 146 M HN -0.058 nan 8.290 nan 0.000 0.514 147 T N 1.684 116.306 114.554 0.114 0.000 2.930 147 T HA 0.070 4.421 4.350 0.000 0.000 0.306 147 T C -1.609 173.168 174.700 0.129 0.000 1.045 147 T CA -0.839 61.317 62.100 0.094 0.000 1.134 147 T CB 0.767 69.670 68.868 0.059 0.000 0.961 147 T HN 0.109 nan 8.240 nan 0.000 0.545 148 P HA -0.170 nan 4.420 nan 0.000 0.217 148 P C 1.805 179.163 177.300 0.096 0.000 1.151 148 P CA 0.939 64.113 63.100 0.123 0.000 0.849 148 P CB 0.096 31.828 31.700 0.053 0.000 0.787 149 S N -0.792 114.947 115.700 0.065 0.000 2.356 149 S HA -0.180 4.290 4.470 0.000 0.000 0.223 149 S C 1.923 176.558 174.600 0.058 0.000 1.032 149 S CA 1.213 59.444 58.200 0.051 0.000 1.005 149 S CB -0.776 62.446 63.200 0.037 0.000 0.867 149 S HN 0.028 nan 8.310 nan 0.000 0.449 150 E N 0.572 120.811 120.200 0.063 0.000 2.208 150 E HA 0.022 4.373 4.350 0.000 0.000 0.193 150 E C 1.814 178.453 176.600 0.066 0.000 0.988 150 E CA 0.709 57.142 56.400 0.054 0.000 0.828 150 E CB -0.223 29.505 29.700 0.047 0.000 0.763 150 E HN 0.540 nan 8.360 nan 0.000 0.478 151 M N -0.739 118.926 119.600 0.110 0.000 2.618 151 M HA 0.100 4.580 4.480 0.000 0.000 0.240 151 M C 0.772 177.178 176.300 0.177 0.000 1.123 151 M CA 0.603 55.999 55.300 0.160 0.000 1.060 151 M CB -0.143 32.606 32.600 0.249 0.000 1.535 151 M HN 0.129 nan 8.290 nan 0.000 0.507 152 G N 2.794 111.659 108.800 0.108 0.000 2.289 152 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 152 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 152 G C -0.244 174.680 174.900 0.041 0.000 1.089 152 G CA 0.538 45.678 45.100 0.066 0.000 0.939 152 G HN 0.565 nan 8.290 nan 0.000 0.499 153 L N -3.982 117.270 121.223 0.049 0.000 2.479 153 L HA 1.097 5.437 4.340 0.000 0.000 0.255 153 L C -0.694 176.184 176.870 0.013 0.000 1.026 153 L CA -1.578 53.270 54.840 0.013 0.000 0.842 153 L CB 1.987 44.041 42.059 -0.008 0.000 1.444 153 L HN 0.163 nan 8.230 nan 0.000 0.409 159 K N 3.020 123.378 120.400 -0.069 0.000 2.513 159 K HA 0.420 4.740 4.320 0.000 0.000 0.251 159 K C -1.060 175.396 176.600 -0.239 0.000 0.939 159 K CA -0.747 55.374 56.287 -0.275 0.000 0.793 159 K CB 2.044 34.196 32.500 -0.580 0.000 1.241 159 K HN 0.550 nan 8.250 nan 0.000 0.431 160 K N 2.207 122.564 120.400 -0.072 0.000 2.172 160 K HA 0.304 4.624 4.320 0.000 0.000 0.276 160 K C -0.652 175.994 176.600 0.076 0.000 1.013 160 K CA -0.561 55.736 56.287 0.016 0.000 0.913 160 K CB 0.969 33.474 32.500 0.008 0.000 1.055 160 K HN 0.525 nan 8.250 nan 0.000 0.461 161 D N 0.049 120.534 120.400 0.142 0.000 2.653 161 D HA 0.265 4.906 4.640 0.000 0.000 0.258 161 D C -1.053 175.314 176.300 0.111 0.000 1.252 161 D CA -0.426 53.662 54.000 0.146 0.000 0.777 161 D CB 1.665 42.612 40.800 0.245 0.000 1.339 161 D HN 0.546 nan 8.370 nan 0.000 0.422 162 G N 1.005 109.851 108.800 0.077 0.000 2.370 162 G HA2 0.320 4.281 3.960 0.000 0.000 0.272 162 G HA3 0.320 4.281 3.960 0.000 0.000 0.272 162 G C 0.941 175.881 174.900 0.066 0.000 1.208 162 G CA -0.343 44.795 45.100 0.064 0.000 0.856 162 G HN 0.401 nan 8.290 nan 0.000 0.500 163 L N 3.559 124.848 121.223 0.110 0.000 2.042 163 L HA -0.052 4.289 4.340 0.000 0.000 0.210 163 L C 2.305 179.264 176.870 0.149 0.000 1.076 163 L CA 1.788 56.724 54.840 0.160 0.000 0.749 163 L CB -0.643 41.579 42.059 0.271 0.000 0.893 163 L HN 0.641 nan 8.230 nan 0.000 0.432 164 F N 0.455 120.243 119.950 -0.270 0.000 2.102 164 F HA -0.269 4.259 4.527 0.000 0.000 0.298 164 F C 2.417 178.105 175.800 -0.187 0.000 1.105 164 F CA 2.072 59.666 58.000 -0.676 0.000 1.239 164 F CB -0.609 37.606 39.000 -1.308 0.000 0.991 164 F HN 0.332 nan 8.300 nan 0.000 0.474 165 N N 0.421 119.060 118.700 -0.102 0.000 2.104 165 N HA -0.222 4.518 4.740 0.000 0.000 0.190 165 N C 1.828 177.276 175.510 -0.103 0.000 1.024 165 N CA 1.722 54.737 53.050 -0.059 0.000 0.853 165 N CB -0.485 38.027 38.487 0.042 0.000 1.008 165 N HN 0.417 nan 8.380 nan 0.000 0.424 166 L N -0.051 121.113 121.223 -0.099 0.000 2.027 166 L HA -0.085 4.255 4.340 0.000 0.000 0.206 166 L C 2.163 178.929 176.870 -0.174 0.000 1.074 166 L CA 1.573 56.320 54.840 -0.156 0.000 0.745 166 L CB -0.863 41.086 42.059 -0.184 0.000 0.898 166 L HN 0.281 nan 8.230 nan 0.000 0.433 167 C N -1.331 117.895 119.300 -0.123 0.000 2.446 167 C HA -0.182 4.278 4.460 0.000 0.000 0.277 167 C C 2.573 177.529 174.990 -0.057 0.000 1.275 167 C CA 0.936 59.905 59.018 -0.082 0.000 1.727 167 C CB -1.123 26.615 27.740 -0.003 0.000 2.010 167 C HN 0.643 nan 8.230 nan 0.000 0.486 168 Y N 0.678 120.801 120.300 -0.294 0.000 2.163 168 Y HA -0.235 4.316 4.550 0.000 0.000 0.288 168 Y C 2.963 178.743 175.900 -0.200 0.000 1.136 168 Y CA 1.230 59.193 58.100 -0.229 0.000 1.147 168 Y CB -0.179 38.020 38.460 -0.433 0.000 0.987 168 Y HN 0.360 nan 8.280 nan 0.000 0.509 169 S N 0.438 115.924 115.700 -0.357 0.000 2.359 169 S HA -0.246 4.224 4.470 0.000 0.000 0.223 169 S C 1.873 176.234 174.600 -0.398 0.000 1.039 169 S CA 1.846 59.470 58.200 -0.961 0.000 1.042 169 S CB -0.640 62.081 63.200 -0.797 0.000 0.915 169 S HN 0.491 nan 8.310 nan 0.000 0.439 170 L N 0.568 121.666 121.223 -0.208 0.000 2.072 170 L HA 0.020 4.360 4.340 0.000 0.000 0.205 170 L C 2.548 179.408 176.870 -0.016 0.000 1.079 170 L CA 0.982 55.757 54.840 -0.108 0.000 0.752 170 L CB -0.409 41.579 42.059 -0.117 0.000 0.906 170 L HN 0.343 nan 8.230 nan 0.000 0.436 171 L N -1.400 119.843 121.223 0.034 0.000 2.109 171 L HA -0.198 4.142 4.340 0.000 0.000 0.207 171 L C 2.540 179.496 176.870 0.143 0.000 1.086 171 L CA 1.012 55.900 54.840 0.080 0.000 0.760 171 L CB -0.395 41.712 42.059 0.079 0.000 0.910 171 L HN 0.214 nan 8.230 nan 0.000 0.437 172 F N 1.251 121.247 119.950 0.078 0.000 2.102 172 F HA -0.244 4.283 4.527 0.000 0.000 0.298 172 F C 2.424 178.243 175.800 0.032 0.000 1.105 172 F CA 1.722 59.766 58.000 0.073 0.000 1.239 172 F CB -0.042 39.008 39.000 0.082 0.000 0.991 172 F HN -0.150 nan 8.300 nan 0.000 0.474 173 K N -0.481 120.003 120.400 0.139 0.000 2.062 173 K HA -0.088 4.232 4.320 0.000 0.000 0.205 173 K C 1.980 178.605 176.600 0.041 0.000 1.051 173 K CA 1.775 58.111 56.287 0.082 0.000 0.941 173 K CB -0.503 32.042 32.500 0.075 0.000 0.719 173 K HN 0.219 nan 8.250 nan 0.000 0.440 174 T N 0.342 114.918 114.554 0.037 0.000 2.684 174 T HA -0.150 4.200 4.350 0.000 0.000 0.267 174 T C 1.950 176.699 174.700 0.082 0.000 1.036 174 T CA 1.654 63.786 62.100 0.052 0.000 1.148 174 T CB -0.610 68.284 68.868 0.043 0.000 0.863 174 T HN 0.482 nan 8.240 nan 0.000 0.436 175 G N -0.125 108.720 108.800 0.076 0.000 2.402 175 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 175 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 175 G C 1.389 176.353 174.900 0.108 0.000 1.162 175 G CA 0.735 45.929 45.100 0.157 0.000 0.777 175 G HN 0.535 nan 8.290 nan 0.000 0.539 176 Y N 1.382 121.535 120.300 -0.244 0.000 2.097 176 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 176 Y C 2.533 178.433 175.900 -0.001 0.000 1.152 176 Y CA 1.553 59.477 58.100 -0.293 0.000 1.136 176 Y CB -0.457 37.586 38.460 -0.696 0.000 0.975 176 Y HN 0.108 nan 8.280 nan 0.000 0.498 177 L N -0.775 120.336 121.223 -0.187 0.000 2.131 177 L HA -0.225 4.115 4.340 0.000 0.000 0.210 177 L C 2.284 179.117 176.870 -0.062 0.000 1.092 177 L CA 1.763 56.492 54.840 -0.185 0.000 0.759 177 L CB -0.884 41.156 42.059 -0.031 0.000 0.903 177 L HN 0.254 nan 8.230 nan 0.000 0.435 178 T N -0.927 113.653 114.554 0.044 0.000 2.732 178 T HA -0.094 4.256 4.350 0.000 0.000 0.261 178 T C 1.957 176.709 174.700 0.086 0.000 1.040 178 T CA 1.191 63.354 62.100 0.105 0.000 1.145 178 T CB -0.082 68.934 68.868 0.248 0.000 0.866 178 T HN 0.041 nan 8.240 nan 0.000 0.427 179 V N 0.133 120.135 119.914 0.145 0.000 2.488 179 V HA 0.057 4.177 4.120 0.000 0.000 0.246 179 V C 1.894 178.028 176.094 0.066 0.000 1.046 179 V CA 1.423 63.822 62.300 0.165 0.000 1.053 179 V CB -0.554 31.462 31.823 0.321 0.000 0.679 179 V HN 0.421 nan 8.190 nan 0.000 0.458 180 F N 0.051 119.928 119.950 -0.122 0.000 2.446 180 F HA 0.383 4.910 4.527 0.000 0.000 0.292 180 F C 2.094 177.765 175.800 -0.216 0.000 1.096 180 F CA 0.906 58.790 58.000 -0.192 0.000 1.438 180 F CB 0.104 38.885 39.000 -0.365 0.000 1.107 180 F HN 0.277 nan 8.300 nan 0.000 0.546 181 G N 0.743 109.492 108.800 -0.085 0.000 2.234 181 G HA2 -0.112 3.848 3.960 0.000 0.000 0.260 181 G HA3 -0.112 3.848 3.960 0.000 0.000 0.260 181 G C 0.563 175.395 174.900 -0.114 0.000 0.987 181 G CA -0.040 45.014 45.100 -0.078 0.000 0.625 181 G HN 1.169 nan 8.290 nan 0.000 0.532 188 A N 2.309 125.141 122.820 0.020 0.000 1.902 188 A HA 0.514 4.834 4.320 0.000 0.000 0.217 188 A C 2.433 180.016 177.584 -0.001 0.000 1.181 188 A CA 2.169 54.218 52.037 0.019 0.000 0.623 188 A CB -1.411 17.613 19.000 0.040 0.000 0.818 188 A HN 1.397 nan 8.150 nan 0.000 0.443 189 A N -0.359 122.463 122.820 0.002 0.000 1.898 189 A HA 0.028 4.348 4.320 0.000 0.000 0.216 189 A C 2.165 179.619 177.584 -0.217 0.000 1.181 189 A CA 1.366 53.367 52.037 -0.061 0.000 0.620 189 A CB -0.557 18.460 19.000 0.028 0.000 0.819 189 A HN 0.458 nan 8.150 nan 0.000 0.442 190 L N 0.047 121.209 121.223 -0.102 0.000 2.046 190 L HA -0.174 4.166 4.340 0.000 0.000 0.208 190 L C 3.020 179.830 176.870 -0.100 0.000 1.077 190 L CA 1.859 56.646 54.840 -0.088 0.000 0.747 190 L CB -0.975 41.095 42.059 0.019 0.000 0.896 190 L HN 0.648 nan 8.230 nan 0.000 0.432 191 T N -3.423 111.086 114.554 -0.075 0.000 2.788 191 T HA -0.270 4.080 4.350 0.000 0.000 0.268 191 T C 1.790 176.434 174.700 -0.093 0.000 1.044 191 T CA 1.220 63.297 62.100 -0.037 0.000 1.139 191 T CB -0.213 68.645 68.868 -0.017 0.000 0.867 191 T HN 0.319 nan 8.240 nan 0.000 0.454 192 Q N 0.297 119.971 119.800 -0.211 0.000 2.096 192 Q HA 0.125 4.465 4.340 0.000 0.000 0.197 192 Q C 2.352 177.953 176.000 -0.666 0.000 0.964 192 Q CA 0.961 56.572 55.803 -0.321 0.000 0.838 192 Q CB -0.249 28.354 28.738 -0.224 0.000 0.906 192 Q HN 0.595 nan 8.270 nan 0.000 0.444 193 I N -0.096 119.922 120.570 -0.919 0.000 2.208 193 I HA -0.309 3.861 4.170 0.000 0.000 0.245 193 I C 2.174 178.014 176.117 -0.462 0.000 1.097 193 I CA 1.269 62.044 61.300 -0.875 0.000 1.363 193 I CB -0.351 37.150 38.000 -0.832 0.000 1.051 193 I HN 0.312 nan 8.210 nan 0.000 0.413 194 Y N 1.905 121.889 120.300 -0.527 0.000 2.114 194 Y HA -0.283 4.268 4.550 0.000 0.000 0.284 194 Y C 2.424 178.002 175.900 -0.537 0.000 1.143 194 Y CA 1.835 59.459 58.100 -0.793 0.000 1.135 194 Y CB -0.421 37.702 38.460 -0.562 0.000 0.980 194 Y HN 0.139 nan 8.280 nan 0.000 0.499 195 E N -0.342 119.553 120.200 -0.508 0.000 2.118 195 E HA -0.252 4.098 4.350 0.000 0.000 0.195 195 E C 2.077 178.461 176.600 -0.359 0.000 0.992 195 E CA 1.440 57.560 56.400 -0.466 0.000 0.804 195 E CB -0.114 29.459 29.700 -0.212 0.000 0.741 195 E HN 0.435 nan 8.360 nan 0.000 0.458 196 E N 0.015 120.064 120.200 -0.251 0.000 2.106 196 E HA -0.153 4.197 4.350 0.000 0.000 0.192 196 E C 1.531 178.064 176.600 -0.112 0.000 0.984 196 E CA 0.718 57.055 56.400 -0.105 0.000 0.806 196 E CB -0.180 29.569 29.700 0.082 0.000 0.750 196 E HN 0.239 nan 8.360 nan 0.000 0.458 197 F N 0.844 120.588 119.950 -0.343 0.000 2.146 197 F HA -0.094 4.433 4.527 0.000 0.000 0.298 197 F C 1.984 177.619 175.800 -0.274 0.000 1.096 197 F CA 1.232 59.080 58.000 -0.253 0.000 1.275 197 F CB 0.073 38.832 39.000 -0.402 0.000 1.008 197 F HN -0.085 nan 8.300 nan 0.000 0.480 198 R N 0.352 120.512 120.500 -0.568 0.000 2.120 198 R HA -0.144 4.196 4.340 0.000 0.000 0.234 198 R C 2.381 178.445 176.300 -0.394 0.000 1.123 198 R CA 1.272 57.012 56.100 -0.600 0.000 0.975 198 R CB -0.807 29.026 30.300 -0.779 0.000 0.866 198 R HN 0.337 nan 8.270 nan 0.000 0.446 199 R N -0.379 119.935 120.500 -0.309 0.000 2.081 199 R HA -0.129 4.211 4.340 0.000 0.000 0.235 199 R C 2.150 178.332 176.300 -0.198 0.000 1.131 199 R CA 1.449 57.422 56.100 -0.211 0.000 0.960 199 R CB -0.287 29.922 30.300 -0.151 0.000 0.856 199 R HN 0.147 nan 8.270 nan 0.000 0.436 200 F N 1.342 121.075 119.950 -0.362 0.000 2.128 200 F HA -0.147 4.380 4.527 0.000 0.000 0.295 200 F C 1.857 177.384 175.800 -0.456 0.000 1.100 200 F CA 1.910 59.675 58.000 -0.392 0.000 1.260 200 F CB -0.505 38.270 39.000 -0.374 0.000 1.009 200 F HN 0.016 nan 8.300 nan 0.000 0.476 201 D N 0.263 120.261 120.400 -0.670 0.000 2.149 201 D HA -0.203 4.437 4.640 0.000 0.000 0.198 201 D C 2.059 178.099 176.300 -0.433 0.000 0.990 201 D CA 1.572 55.197 54.000 -0.625 0.000 0.839 201 D CB -0.167 40.352 40.800 -0.469 0.000 0.948 201 D HN 0.306 nan 8.370 nan 0.000 0.460 202 K N -0.633 119.565 120.400 -0.335 0.000 2.113 202 K HA -0.093 4.228 4.320 0.000 0.000 0.208 202 K C 1.849 178.271 176.600 -0.296 0.000 1.047 202 K CA 0.934 57.077 56.287 -0.240 0.000 0.928 202 K CB -0.060 32.322 32.500 -0.195 0.000 0.716 202 K HN 0.277 nan 8.250 nan 0.000 0.446 203 L N 0.680 121.662 121.223 -0.401 0.000 2.607 203 L HA 0.083 4.423 4.340 0.000 0.000 0.228 203 L C 1.895 178.445 176.870 -0.535 0.000 1.123 203 L CA -0.216 54.388 54.840 -0.394 0.000 0.890 203 L CB -0.029 41.829 42.059 -0.334 0.000 1.103 203 L HN 0.157 nan 8.230 nan 0.000 0.468 204 L N 1.445 122.227 121.223 -0.735 0.000 2.013 204 L HA -0.153 4.187 4.340 0.000 0.000 0.212 204 L C -0.439 175.933 176.870 -0.830 0.000 1.073 204 L CA 2.028 56.314 54.840 -0.923 0.000 0.753 204 L CB -0.867 40.535 42.059 -1.096 0.000 0.890 204 L HN 0.165 nan 8.230 nan 0.000 0.432 205 P HA -0.155 nan 4.420 nan 0.000 0.217 205 P C 1.152 178.247 177.300 -0.341 0.000 1.150 205 P CA 1.558 64.212 63.100 -0.744 0.000 0.832 205 P CB 0.033 31.521 31.700 -0.354 0.000 0.787 206 K N -0.712 119.517 120.400 -0.285 0.000 2.097 206 K HA -0.041 4.279 4.320 0.000 0.000 0.205 206 K C 2.034 178.513 176.600 -0.202 0.000 1.050 206 K CA 0.981 57.154 56.287 -0.191 0.000 0.938 206 K CB -0.673 31.724 32.500 -0.172 0.000 0.718 206 K HN 0.102 nan 8.250 nan 0.000 0.442 207 L N 0.206 121.253 121.223 -0.293 0.000 2.056 207 L HA -0.170 4.170 4.340 0.000 0.000 0.207 207 L C 2.469 179.205 176.870 -0.224 0.000 1.078 207 L CA 1.168 55.847 54.840 -0.268 0.000 0.749 207 L CB -0.437 41.402 42.059 -0.368 0.000 0.901 207 L HN 0.213 nan 8.230 nan 0.000 0.433 208 A N -0.057 122.600 122.820 -0.272 0.000 1.930 208 A HA -0.144 4.176 4.320 0.000 0.000 0.217 208 A C 2.258 179.829 177.584 -0.022 0.000 1.175 208 A CA 1.268 53.220 52.037 -0.143 0.000 0.627 208 A CB -0.324 18.609 19.000 -0.111 0.000 0.815 208 A HN 0.325 nan 8.150 nan 0.000 0.443 209 R N -0.804 119.683 120.500 -0.021 0.000 2.317 209 R HA 0.122 4.462 4.340 0.000 0.000 0.208 209 R C -0.360 175.927 176.300 -0.021 0.000 0.914 209 R CA 0.578 56.679 56.100 0.001 0.000 1.060 209 R CB -0.020 30.288 30.300 0.013 0.000 1.015 209 R HN 0.379 nan 8.270 nan 0.000 0.498 210 T N 0.645 115.173 114.554 -0.043 0.000 3.580 210 T HA -0.129 4.221 4.350 0.000 0.000 0.402 210 T C 0.150 174.832 174.700 -0.030 0.000 0.765 210 T CA 1.363 63.442 62.100 -0.036 0.000 2.064 210 T CB -1.245 67.618 68.868 -0.009 0.000 1.724 210 T HN 0.304 nan 8.240 nan 0.000 0.719 211 T N -0.999 113.525 114.554 -0.049 0.000 3.231 211 T HA 0.363 4.713 4.350 0.000 0.000 0.292 211 T C 0.980 175.647 174.700 -0.055 0.000 1.001 211 T CA 0.026 62.102 62.100 -0.041 0.000 0.920 211 T CB 0.326 69.173 68.868 -0.035 0.000 1.140 211 T HN 0.727 nan 8.240 nan 0.000 0.525 212 V N 2.132 122.006 119.914 -0.068 0.000 2.614 212 V HA 0.525 4.645 4.120 0.000 0.000 0.291 212 V C 0.210 176.270 176.094 -0.056 0.000 1.049 212 V CA -1.442 60.813 62.300 -0.076 0.000 1.038 212 V CB -0.057 31.710 31.823 -0.093 0.000 0.980 212 V HN 0.456 nan 8.190 nan 0.000 0.481 213 N N 3.029 121.696 118.700 -0.055 0.000 2.405 213 N HA 0.250 4.990 4.740 0.000 0.000 0.269 213 N C 0.672 176.154 175.510 -0.046 0.000 1.249 213 N CA -0.563 52.461 53.050 -0.045 0.000 0.974 213 N CB 0.705 39.168 38.487 -0.040 0.000 1.204 213 N HN 0.680 nan 8.380 nan 0.000 0.565 214 K N -0.700 119.677 120.400 -0.039 0.000 2.063 214 K HA -0.144 4.176 4.320 0.000 0.000 0.208 214 K C 1.058 177.633 176.600 -0.043 0.000 1.048 214 K CA 1.309 57.574 56.287 -0.037 0.000 0.928 214 K CB 0.002 32.484 32.500 -0.031 0.000 0.713 214 K HN 0.521 nan 8.250 nan 0.000 0.442 215 E N 0.542 120.716 120.200 -0.044 0.000 2.106 215 E HA -0.178 4.172 4.350 0.000 0.000 0.192 215 E C 1.855 178.419 176.600 -0.059 0.000 0.984 215 E CA 1.189 57.561 56.400 -0.048 0.000 0.806 215 E CB 0.008 29.681 29.700 -0.044 0.000 0.750 215 E HN 0.449 nan 8.360 nan 0.000 0.458 216 E N 0.815 120.975 120.200 -0.067 0.000 2.107 216 E HA -0.115 4.235 4.350 0.000 0.000 0.191 216 E C 2.050 178.596 176.600 -0.090 0.000 0.982 216 E CA 0.710 57.059 56.400 -0.085 0.000 0.809 216 E CB 0.017 29.661 29.700 -0.094 0.000 0.756 216 E HN 0.044 nan 8.360 nan 0.000 0.459 217 K N 0.787 121.141 120.400 -0.076 0.000 2.148 217 K HA -0.149 4.172 4.320 0.000 0.000 0.204 217 K C 2.076 178.637 176.600 -0.065 0.000 1.050 217 K CA 1.028 57.272 56.287 -0.072 0.000 0.942 217 K CB 0.187 32.653 32.500 -0.057 0.000 0.724 217 K HN 0.087 nan 8.250 nan 0.000 0.446 218 Q N 0.157 119.921 119.800 -0.060 0.000 2.083 218 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 218 Q C 2.088 178.046 176.000 -0.070 0.000 0.969 218 Q CA 1.273 57.041 55.803 -0.058 0.000 0.838 218 Q CB -0.012 28.697 28.738 -0.049 0.000 0.900 218 Q HN 0.335 nan 8.270 nan 0.000 0.436 219 I N 0.789 121.314 120.570 -0.075 0.000 2.163 219 I HA -0.308 3.862 4.170 0.000 0.000 0.243 219 I C 2.446 178.508 176.117 -0.092 0.000 1.085 219 I CA 1.100 62.350 61.300 -0.083 0.000 1.347 219 I CB -0.394 37.553 38.000 -0.088 0.000 1.044 219 I HN 0.165 nan 8.210 nan 0.000 0.408 220 A N -0.001 122.762 122.820 -0.095 0.000 1.877 220 A HA -0.204 4.116 4.320 0.000 0.000 0.216 220 A C 2.485 180.013 177.584 -0.093 0.000 1.186 220 A CA 2.272 54.261 52.037 -0.080 0.000 0.620 220 A CB -0.820 18.119 19.000 -0.103 0.000 0.822 220 A HN 0.387 nan 8.150 nan 0.000 0.443 221 S N -0.124 115.512 115.700 -0.106 0.000 2.368 221 S HA -0.034 4.436 4.470 0.000 0.000 0.225 221 S C 2.293 176.771 174.600 -0.204 0.000 1.030 221 S CA 1.177 59.292 58.200 -0.142 0.000 0.999 221 S CB -0.473 62.681 63.200 -0.075 0.000 0.844 221 S HN 0.796 nan 8.310 nan 0.000 0.459 222 A N 1.633 124.364 122.820 -0.148 0.000 1.902 222 A HA 0.108 4.429 4.320 0.000 0.000 0.217 222 A C 2.365 179.840 177.584 -0.182 0.000 1.181 222 A CA 1.713 53.663 52.037 -0.144 0.000 0.623 222 A CB -1.114 17.828 19.000 -0.098 0.000 0.818 222 A HN 0.512 nan 8.150 nan 0.000 0.443 223 A N -0.315 122.405 122.820 -0.167 0.000 1.877 223 A HA -0.156 4.164 4.320 0.000 0.000 0.216 223 A C 2.258 179.650 177.584 -0.321 0.000 1.186 223 A CA 1.488 53.432 52.037 -0.155 0.000 0.620 223 A CB -0.502 18.447 19.000 -0.086 0.000 0.822 223 A HN 0.531 nan 8.150 nan 0.000 0.443 224 R N -0.563 119.618 120.500 -0.532 0.000 2.097 224 R HA -0.146 4.194 4.340 0.000 0.000 0.236 224 R C 2.168 177.613 176.300 -1.426 0.000 1.135 224 R CA 1.527 56.962 56.100 -1.109 0.000 0.934 224 R CB -0.440 29.112 30.300 -1.247 0.000 0.846 224 R HN 0.514 nan 8.270 nan 0.000 0.431 225 E N 0.846 120.449 120.200 -0.995 0.000 2.097 225 E HA -0.206 4.144 4.350 0.000 0.000 0.196 225 E C 1.910 178.377 176.600 -0.222 0.000 1.000 225 E CA 1.353 57.503 56.400 -0.417 0.000 0.804 225 E CB -0.050 29.549 29.700 -0.168 0.000 0.740 225 E HN 0.324 nan 8.360 nan 0.000 0.454 226 K N 0.195 120.435 120.400 -0.266 0.000 2.057 226 K HA -0.068 4.252 4.320 0.000 0.000 0.206 226 K C 2.414 178.977 176.600 -0.063 0.000 1.050 226 K CA 0.732 56.853 56.287 -0.276 0.000 0.935 226 K CB -0.148 32.211 32.500 -0.236 0.000 0.715 226 K HN 0.069 nan 8.250 nan 0.000 0.439 227 L N -0.415 120.822 121.223 0.024 0.000 2.056 227 L HA -0.179 4.161 4.340 0.000 0.000 0.207 227 L C 2.331 179.336 176.870 0.225 0.000 1.078 227 L CA 0.951 55.894 54.840 0.172 0.000 0.749 227 L CB -0.457 41.591 42.059 -0.019 0.000 0.901 227 L HN 0.313 nan 8.230 nan 0.000 0.433 228 W N 0.611 121.952 121.300 0.069 0.000 2.342 228 W HA -0.183 4.478 4.660 0.000 0.000 0.297 228 W C 2.594 179.146 176.519 0.055 0.000 1.213 228 W CA 0.944 58.324 57.345 0.059 0.000 1.251 228 W CB -0.805 28.667 29.460 0.020 0.000 1.136 228 W HN 0.209 nan 8.180 nan 0.000 0.526 229 K N -0.591 119.930 120.400 0.202 0.000 2.001 229 K HA -0.170 4.150 4.320 0.000 0.000 0.208 229 K C 2.079 178.744 176.600 0.108 0.000 1.048 229 K CA 1.471 57.793 56.287 0.058 0.000 0.932 229 K CB -0.632 31.782 32.500 -0.142 0.000 0.715 229 K HN -0.053 nan 8.250 nan 0.000 0.437 230 W N 1.808 123.159 121.300 0.086 0.000 2.338 230 W HA -0.088 4.572 4.660 0.000 0.000 0.304 230 W C 1.070 177.668 176.519 0.131 0.000 1.212 230 W CA 0.738 58.129 57.345 0.077 0.000 1.264 230 W CB -0.660 28.810 29.460 0.015 0.000 1.142 230 W HN 0.051 nan 8.180 nan 0.000 0.512 245 W N 5.250 126.239 121.300 -0.518 0.000 2.354 245 W HA -0.025 4.635 4.660 0.000 0.000 0.315 245 W C 1.316 177.638 176.519 -0.328 0.000 1.206 245 W CA 1.674 58.627 57.345 -0.654 0.000 1.290 245 W CB -0.511 28.122 29.460 -1.377 0.000 1.152 245 W HN 0.657 nan 8.180 nan 0.000 0.489 246 L N 1.360 122.239 121.223 -0.574 0.000 2.093 246 L HA 0.052 4.392 4.340 0.000 0.000 0.208 246 L C 2.648 179.324 176.870 -0.323 0.000 1.085 246 L CA 2.395 56.835 54.840 -0.666 0.000 0.755 246 L CB -1.579 40.130 42.059 -0.584 0.000 0.904 246 L HN 0.195 nan 8.230 nan 0.000 0.435 247 G N -1.534 107.135 108.800 -0.219 0.000 2.418 247 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 247 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 247 G C 1.694 176.523 174.900 -0.118 0.000 1.158 247 G CA 1.115 46.135 45.100 -0.133 0.000 0.771 247 G HN 0.538 nan 8.290 nan 0.000 0.545 248 S N -0.533 115.096 115.700 -0.117 0.000 2.402 248 S HA -0.125 4.345 4.470 0.000 0.000 0.229 248 S C 2.147 176.700 174.600 -0.079 0.000 1.021 248 S CA 1.304 59.459 58.200 -0.077 0.000 0.974 248 S CB -0.573 62.606 63.200 -0.034 0.000 0.800 248 S HN 0.478 nan 8.310 nan 0.000 0.484 249 Y N 2.864 122.992 120.300 -0.287 0.000 2.133 249 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 249 Y C 2.298 178.084 175.900 -0.189 0.000 1.134 249 Y CA 1.521 59.453 58.100 -0.281 0.000 1.133 249 Y CB -0.759 37.383 38.460 -0.530 0.000 0.987 249 Y HN 0.118 nan 8.280 nan 0.000 0.502 250 V N 1.006 120.747 119.914 -0.288 0.000 2.332 250 V HA -0.325 3.795 4.120 0.000 0.000 0.248 250 V C 2.381 178.336 176.094 -0.232 0.000 1.055 250 V CA 2.370 64.493 62.300 -0.295 0.000 1.038 250 V CB -0.873 30.858 31.823 -0.153 0.000 0.651 250 V HN 0.297 nan 8.190 nan 0.000 0.450 251 K N 0.431 120.734 120.400 -0.161 0.000 2.063 251 K HA -0.235 4.085 4.320 0.000 0.000 0.208 251 K C 2.259 178.789 176.600 -0.116 0.000 1.048 251 K CA 1.853 58.071 56.287 -0.114 0.000 0.928 251 K CB -0.473 31.979 32.500 -0.080 0.000 0.713 251 K HN 0.545 nan 8.250 nan 0.000 0.442 252 Q N 0.104 119.824 119.800 -0.132 0.000 2.050 252 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 252 Q C 2.049 177.980 176.000 -0.116 0.000 0.980 252 Q CA 1.815 57.555 55.803 -0.104 0.000 0.840 252 Q CB -0.134 28.558 28.738 -0.076 0.000 0.898 252 Q HN 0.405 nan 8.270 nan 0.000 0.424 253 L N 0.383 121.480 121.223 -0.209 0.000 2.042 253 L HA -0.263 4.077 4.340 0.000 0.000 0.210 253 L C 2.663 179.456 176.870 -0.128 0.000 1.076 253 L CA 1.587 56.312 54.840 -0.192 0.000 0.749 253 L CB -0.593 41.260 42.059 -0.342 0.000 0.893 253 L HN 0.337 nan 8.230 nan 0.000 0.432 254 Q N -0.098 119.624 119.800 -0.129 0.000 2.061 254 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 254 Q C 1.864 177.824 176.000 -0.066 0.000 0.984 254 Q CA 1.783 57.532 55.803 -0.091 0.000 0.846 254 Q CB -0.190 28.498 28.738 -0.084 0.000 0.902 254 Q HN 0.471 nan 8.270 nan 0.000 0.421 255 D N 0.469 120.832 120.400 -0.063 0.000 2.218 255 D HA -0.129 4.511 4.640 0.000 0.000 0.204 255 D C 1.176 177.454 176.300 -0.036 0.000 0.976 255 D CA 1.026 54.999 54.000 -0.045 0.000 0.853 255 D CB -0.012 40.762 40.800 -0.043 0.000 0.939 255 D HN 0.353 nan 8.370 nan 0.000 0.481 256 E N -0.781 119.397 120.200 -0.036 0.000 2.442 256 E HA 0.188 4.538 4.350 0.000 0.000 0.195 256 E C 1.061 177.648 176.600 -0.021 0.000 1.030 256 E CA 0.423 56.811 56.400 -0.019 0.000 0.869 256 E CB 0.461 30.167 29.700 0.010 0.000 0.857 256 E HN 0.256 nan 8.360 nan 0.000 0.505 257 G N 1.392 110.170 108.800 -0.036 0.000 2.134 257 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 257 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 257 G C 0.062 174.934 174.900 -0.047 0.000 0.993 257 G CA -0.484 44.594 45.100 -0.037 0.000 0.669 257 G HN 0.077 nan 8.290 nan 0.000 0.519 258 I N 2.841 123.372 120.570 -0.064 0.000 2.496 258 I HA 0.214 4.385 4.170 0.000 0.000 0.285 258 I C 0.879 176.943 176.117 -0.087 0.000 1.080 258 I CA -1.029 60.221 61.300 -0.083 0.000 1.404 258 I CB 0.331 38.261 38.000 -0.118 0.000 1.403 258 I HN 0.440 nan 8.210 nan 0.000 0.539 259 D N 5.379 125.729 120.400 -0.084 0.000 2.368 259 D HA 0.079 4.719 4.640 0.000 0.000 0.240 259 D C 0.864 177.108 176.300 -0.094 0.000 1.169 259 D CA -0.363 53.590 54.000 -0.079 0.000 0.906 259 D CB 1.355 42.111 40.800 -0.073 0.000 1.187 259 D HN 0.537 nan 8.370 nan 0.000 0.435 260 A N 1.077 123.849 122.820 -0.080 0.000 1.978 260 A HA -0.262 4.058 4.320 0.000 0.000 0.220 260 A C 2.034 179.559 177.584 -0.098 0.000 1.170 260 A CA 2.028 54.018 52.037 -0.078 0.000 0.636 260 A CB -0.734 18.233 19.000 -0.056 0.000 0.810 260 A HN 0.743 nan 8.150 nan 0.000 0.448 261 E N -0.839 119.294 120.200 -0.112 0.000 2.072 261 E HA -0.182 4.168 4.350 0.000 0.000 0.191 261 E C 1.816 178.269 176.600 -0.245 0.000 0.985 261 E CA 1.699 58.003 56.400 -0.160 0.000 0.801 261 E CB -0.335 29.279 29.700 -0.143 0.000 0.750 261 E HN 0.410 nan 8.360 nan 0.000 0.452 262 M N 0.415 119.892 119.600 -0.205 0.000 2.200 262 M HA -0.048 4.432 4.480 0.000 0.000 0.265 262 M C 1.902 178.080 176.300 -0.203 0.000 1.066 262 M CA 1.603 56.769 55.300 -0.222 0.000 1.127 262 M CB -0.175 32.328 32.600 -0.163 0.000 1.379 262 M HN 0.143 nan 8.290 nan 0.000 0.420 263 Q N -0.778 118.922 119.800 -0.165 0.000 2.135 263 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 263 Q C 2.186 178.129 176.000 -0.096 0.000 0.981 263 Q CA 1.561 57.282 55.803 -0.137 0.000 0.856 263 Q CB -0.209 28.456 28.738 -0.122 0.000 0.902 263 Q HN 0.515 nan 8.270 nan 0.000 0.425 264 R N 0.304 120.729 120.500 -0.124 0.000 2.081 264 R HA -0.092 4.248 4.340 0.000 0.000 0.235 264 R C 2.250 178.450 176.300 -0.167 0.000 1.131 264 R CA 1.245 57.291 56.100 -0.089 0.000 0.960 264 R CB -0.163 30.072 30.300 -0.110 0.000 0.856 264 R HN 0.208 nan 8.270 nan 0.000 0.436 265 R N 0.162 120.387 120.500 -0.458 0.000 2.115 265 R HA -0.030 4.310 4.340 0.000 0.000 0.230 265 R C 2.269 178.530 176.300 -0.064 0.000 1.111 265 R CA 1.099 56.832 56.100 -0.612 0.000 0.976 265 R CB -0.276 29.564 30.300 -0.767 0.000 0.870 265 R HN 0.194 nan 8.270 nan 0.000 0.445 266 A N 1.136 123.932 122.820 -0.040 0.000 1.972 266 A HA -0.147 4.173 4.320 0.000 0.000 0.219 266 A C 2.089 179.775 177.584 0.170 0.000 1.169 266 A CA 1.180 53.261 52.037 0.074 0.000 0.635 266 A CB -0.266 18.788 19.000 0.090 0.000 0.810 266 A HN 0.109 nan 8.150 nan 0.000 0.446 267 M N -1.107 118.620 119.600 0.212 0.000 2.159 267 M HA -0.102 4.378 4.480 0.000 0.000 0.263 267 M C 2.117 178.671 176.300 0.424 0.000 1.063 267 M CA 1.174 56.673 55.300 0.333 0.000 1.110 267 M CB -1.298 31.537 32.600 0.391 0.000 1.374 267 M HN 0.475 nan 8.290 nan 0.000 0.411 268 L N 0.693 122.160 121.223 0.407 0.000 2.141 268 L HA -0.120 4.220 4.340 0.000 0.000 0.209 268 L C 2.195 179.337 176.870 0.453 0.000 1.094 268 L CA 1.309 56.418 54.840 0.449 0.000 0.763 268 L CB -0.903 41.437 42.059 0.467 0.000 0.908 268 L HN 0.209 nan 8.230 nan 0.000 0.437 269 L N -0.656 120.648 121.223 0.135 0.000 2.046 269 L HA -0.189 4.151 4.340 0.000 0.000 0.208 269 L C 2.403 179.345 176.870 0.119 0.000 1.077 269 L CA 1.733 56.387 54.840 -0.310 0.000 0.747 269 L CB -0.805 40.906 42.059 -0.580 0.000 0.896 269 L HN 0.342 nan 8.230 nan 0.000 0.432 270 Q N -0.647 119.245 119.800 0.152 0.000 2.167 270 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 270 Q C 2.267 178.558 176.000 0.484 0.000 0.970 270 Q CA 1.593 57.515 55.803 0.199 0.000 0.855 270 Q CB -0.565 28.115 28.738 -0.098 0.000 0.911 270 Q HN 0.505 nan 8.270 nan 0.000 0.438 271 L N -0.544 121.045 121.223 0.610 0.000 2.005 271 L HA -0.125 4.215 4.340 0.000 0.000 0.207 271 L C 2.093 179.249 176.870 0.476 0.000 1.072 271 L CA 1.753 56.878 54.840 0.475 0.000 0.744 271 L CB -0.722 41.460 42.059 0.206 0.000 0.895 271 L HN 0.288 nan 8.230 nan 0.000 0.433 272 W N -0.895 120.755 121.300 0.583 0.000 2.363 272 W HA -0.155 4.505 4.660 0.000 0.000 0.296 272 W C 2.271 179.113 176.519 0.538 0.000 1.212 272 W CA 1.850 59.673 57.345 0.796 0.000 1.260 272 W CB -0.327 29.734 29.460 1.001 0.000 1.131 272 W HN -0.041 nan 8.180 nan 0.000 0.530 273 V N 0.785 120.933 119.914 0.391 0.000 2.515 273 V HA -0.262 3.858 4.120 0.000 0.000 0.250 273 V C 2.404 178.512 176.094 0.024 0.000 1.058 273 V CA 2.549 64.915 62.300 0.110 0.000 1.064 273 V CB -0.926 31.043 31.823 0.245 0.000 0.675 273 V HN 0.475 nan 8.190 nan 0.000 0.461 274 T N -4.138 110.502 114.554 0.143 0.000 3.037 274 T HA 0.032 4.382 4.350 0.000 0.000 0.251 274 T C 1.424 176.190 174.700 0.109 0.000 1.079 274 T CA 0.178 62.344 62.100 0.110 0.000 1.067 274 T CB 0.263 69.277 68.868 0.243 0.000 0.948 274 T HN 0.375 nan 8.240 nan 0.000 0.496 275 Q N 0.283 120.150 119.800 0.112 0.000 2.245 275 Q HA 0.378 4.718 4.340 0.000 0.000 0.236 275 Q C 2.101 178.295 176.000 0.324 0.000 0.842 275 Q CA 0.597 56.491 55.803 0.152 0.000 0.945 275 Q CB 0.231 28.941 28.738 -0.048 0.000 1.122 275 Q HN 0.602 nan 8.270 nan 0.000 0.506 276 G N 0.806 109.703 108.800 0.162 0.000 2.744 276 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 276 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 276 G C 1.133 176.064 174.900 0.052 0.000 1.143 276 G CA 0.275 45.483 45.100 0.180 0.000 0.788 276 G HN 0.156 nan 8.290 nan 0.000 0.534 277 N N -0.241 118.461 118.700 0.002 0.000 2.529 277 N HA 0.113 4.853 4.740 0.000 0.000 0.231 277 N C 2.325 177.847 175.510 0.019 0.000 1.072 277 N CA 0.624 53.676 53.050 0.003 0.000 0.854 277 N CB -0.071 38.421 38.487 0.009 0.000 1.465 277 N HN 0.155 nan 8.380 nan 0.000 0.452 278 A N 0.890 123.737 122.820 0.045 0.000 1.877 278 A HA 0.062 4.382 4.320 0.000 0.000 0.216 278 A C 2.193 179.800 177.584 0.037 0.000 1.186 278 A CA 2.109 54.186 52.037 0.066 0.000 0.620 278 A CB -1.218 17.823 19.000 0.070 0.000 0.822 278 A HN 0.305 nan 8.150 nan 0.000 0.443 279 G N 0.075 108.862 108.800 -0.021 0.000 2.433 279 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 279 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 279 G C -0.231 174.568 174.900 -0.167 0.000 1.186 279 G CA 1.276 46.326 45.100 -0.084 0.000 0.779 279 G HN 0.481 nan 8.290 nan 0.000 0.543 280 P HA -0.112 nan 4.420 nan 0.000 0.216 280 P C 2.225 179.686 177.300 0.267 0.000 1.153 280 P CA 2.178 65.289 63.100 0.018 0.000 0.858 280 P CB -0.172 31.574 31.700 0.078 0.000 0.789 281 A N -0.152 122.810 122.820 0.237 0.000 1.902 281 A HA -0.137 4.183 4.320 0.000 0.000 0.217 281 A C 2.339 180.074 177.584 0.252 0.000 1.181 281 A CA 2.202 54.418 52.037 0.299 0.000 0.623 281 A CB -1.634 17.473 19.000 0.178 0.000 0.818 281 A HN 0.198 nan 8.150 nan 0.000 0.443 282 A N -0.863 122.061 122.820 0.174 0.000 1.902 282 A HA -0.057 4.263 4.320 0.000 0.000 0.217 282 A C 2.026 179.679 177.584 0.115 0.000 1.181 282 A CA 1.686 53.815 52.037 0.153 0.000 0.623 282 A CB -0.790 18.277 19.000 0.112 0.000 0.818 282 A HN 0.833 nan 8.150 nan 0.000 0.443 283 F N -0.470 119.446 119.950 -0.056 0.000 2.065 283 F HA -0.245 4.282 4.527 0.000 0.000 0.298 283 F C 1.971 177.654 175.800 -0.194 0.000 1.112 283 F CA 1.880 59.780 58.000 -0.166 0.000 1.212 283 F CB -0.791 38.072 39.000 -0.228 0.000 0.975 283 F HN 0.396 nan 8.300 nan 0.000 0.476 284 W N 0.061 121.153 121.300 -0.347 0.000 2.358 284 W HA -0.138 4.522 4.660 0.000 0.000 0.303 284 W C 2.488 178.803 176.519 -0.340 0.000 1.208 284 W CA 1.333 58.343 57.345 -0.558 0.000 1.274 284 W CB -1.012 28.350 29.460 -0.164 0.000 1.138 284 W HN -0.169 nan 8.180 nan 0.000 0.515 285 V N 0.460 120.457 119.914 0.138 0.000 2.252 285 V HA -0.387 3.733 4.120 0.000 0.000 0.249 285 V C 2.298 178.420 176.094 0.047 0.000 1.056 285 V CA 1.778 64.171 62.300 0.155 0.000 1.022 285 V CB -0.782 31.174 31.823 0.221 0.000 0.641 285 V HN 0.146 nan 8.190 nan 0.000 0.445 286 M N 0.111 119.696 119.600 -0.025 0.000 2.086 286 M HA -0.074 4.406 4.480 0.000 0.000 0.261 286 M C 2.402 178.608 176.300 -0.157 0.000 1.067 286 M CA 2.146 57.416 55.300 -0.050 0.000 1.116 286 M CB -1.970 30.606 32.600 -0.039 0.000 1.348 286 M HN 0.449 nan 8.290 nan 0.000 0.407 287 G N -0.814 107.748 108.800 -0.396 0.000 2.476 287 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 287 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 287 G C 1.323 176.034 174.900 -0.315 0.000 1.164 287 G CA 0.876 45.686 45.100 -0.483 0.000 0.768 287 G HN 0.350 nan 8.290 nan 0.000 0.560 288 Y N 0.530 120.651 120.300 -0.299 0.000 2.242 288 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 288 Y C 2.815 178.523 175.900 -0.320 0.000 1.137 288 Y CA 0.551 58.342 58.100 -0.515 0.000 1.181 288 Y CB -0.504 37.136 38.460 -1.368 0.000 0.989 288 Y HN 0.082 nan 8.280 nan 0.000 0.527 289 L N -0.940 120.255 121.223 -0.047 0.000 2.093 289 L HA -0.205 4.135 4.340 0.000 0.000 0.208 289 L C 2.007 178.919 176.870 0.070 0.000 1.085 289 L CA 1.087 55.961 54.840 0.057 0.000 0.755 289 L CB -0.600 41.514 42.059 0.092 0.000 0.904 289 L HN 0.214 nan 8.230 nan 0.000 0.435 290 L N -0.600 120.642 121.223 0.031 0.000 2.465 290 L HA -0.083 4.257 4.340 0.000 0.000 0.224 290 L C 2.128 179.017 176.870 0.032 0.000 1.145 290 L CA 1.194 56.052 54.840 0.029 0.000 0.834 290 L CB -0.461 41.602 42.059 0.006 0.000 0.944 290 L HN 0.418 nan 8.230 nan 0.000 0.451 291 T N -6.202 108.390 114.554 0.063 0.000 3.044 291 T HA 0.102 4.452 4.350 0.000 0.000 0.260 291 T C 0.247 174.905 174.700 -0.071 0.000 1.019 291 T CA -0.185 61.928 62.100 0.021 0.000 0.921 291 T CB -0.061 68.828 68.868 0.036 0.000 1.053 291 T HN 0.142 nan 8.240 nan 0.000 0.533 292 H N 1.536 120.642 119.070 0.059 0.000 2.675 292 H HA 0.403 4.960 4.556 0.000 0.000 0.258 292 H C -2.174 173.191 175.328 0.061 0.000 1.271 292 H CA -1.828 54.286 56.048 0.110 0.000 1.462 292 H CB 1.597 31.498 29.762 0.231 0.000 1.467 292 H HN 0.027 nan 8.280 nan 0.000 0.501 293 P HA -0.236 nan 4.420 nan 0.000 0.215 293 P C 1.625 178.936 177.300 0.018 0.000 1.157 293 P CA 1.172 64.302 63.100 0.050 0.000 0.874 293 P CB 0.610 32.331 31.700 0.036 0.000 0.790 294 E N -0.265 119.951 120.200 0.026 0.000 2.150 294 E HA -0.123 4.227 4.350 0.000 0.000 0.193 294 E C 1.889 178.264 176.600 -0.375 0.000 0.985 294 E CA 1.381 57.748 56.400 -0.055 0.000 0.814 294 E CB -1.096 28.650 29.700 0.076 0.000 0.752 294 E HN 0.075 nan 8.360 nan 0.000 0.466 295 A N 0.465 123.053 122.820 -0.387 0.000 1.858 295 A HA -0.139 4.181 4.320 0.000 0.000 0.216 295 A C 2.215 179.607 177.584 -0.320 0.000 1.190 295 A CA 1.555 53.180 52.037 -0.687 0.000 0.617 295 A CB -0.880 18.145 19.000 0.041 0.000 0.827 295 A HN 0.378 nan 8.150 nan 0.000 0.443 296 L N -0.280 120.892 121.223 -0.084 0.000 2.046 296 L HA -0.104 4.236 4.340 0.000 0.000 0.208 296 L C 2.463 179.318 176.870 -0.025 0.000 1.077 296 L CA 2.364 57.201 54.840 -0.006 0.000 0.747 296 L CB -0.568 41.511 42.059 0.033 0.000 0.896 296 L HN 0.469 nan 8.230 nan 0.000 0.432 297 R N -0.567 119.902 120.500 -0.053 0.000 2.083 297 R HA -0.192 4.148 4.340 0.000 0.000 0.237 297 R C 2.195 178.480 176.300 -0.025 0.000 1.137 297 R CA 1.683 57.766 56.100 -0.028 0.000 0.951 297 R CB -0.493 29.794 30.300 -0.022 0.000 0.851 297 R HN 0.507 nan 8.270 nan 0.000 0.434 298 A N -0.130 122.634 122.820 -0.093 0.000 1.933 298 A HA -0.090 4.230 4.320 0.000 0.000 0.218 298 A C 2.265 179.884 177.584 0.060 0.000 1.175 298 A CA 1.537 53.564 52.037 -0.016 0.000 0.628 298 A CB -0.454 18.510 19.000 -0.060 0.000 0.814 298 A HN 0.244 nan 8.150 nan 0.000 0.444 299 V N 0.173 120.118 119.914 0.052 0.000 2.307 299 V HA -0.249 3.871 4.120 0.000 0.000 0.245 299 V C 2.660 178.820 176.094 0.110 0.000 1.045 299 V CA 2.159 64.545 62.300 0.143 0.000 1.024 299 V CB -0.764 31.178 31.823 0.198 0.000 0.651 299 V HN 0.535 nan 8.190 nan 0.000 0.449 300 R N -0.112 120.428 120.500 0.066 0.000 2.081 300 R HA -0.212 4.128 4.340 0.000 0.000 0.235 300 R C 2.337 178.667 176.300 0.050 0.000 1.131 300 R CA 1.706 57.832 56.100 0.044 0.000 0.960 300 R CB -0.426 29.890 30.300 0.026 0.000 0.856 300 R HN 0.653 nan 8.270 nan 0.000 0.436 301 E N 1.303 121.536 120.200 0.054 0.000 2.118 301 E HA -0.257 4.093 4.350 0.000 0.000 0.195 301 E C 1.912 178.557 176.600 0.074 0.000 0.992 301 E CA 1.385 57.820 56.400 0.059 0.000 0.804 301 E CB 0.070 29.806 29.700 0.060 0.000 0.741 301 E HN 0.373 nan 8.360 nan 0.000 0.458 302 E N 0.200 120.458 120.200 0.097 0.000 2.072 302 E HA -0.176 4.174 4.350 0.000 0.000 0.191 302 E C 2.151 178.819 176.600 0.113 0.000 0.985 302 E CA 1.177 57.645 56.400 0.114 0.000 0.801 302 E CB -0.067 29.723 29.700 0.151 0.000 0.750 302 E HN 0.368 nan 8.360 nan 0.000 0.452 303 I N 0.921 121.561 120.570 0.117 0.000 2.163 303 I HA -0.238 3.932 4.170 0.000 0.000 0.240 303 I C 1.606 177.782 176.117 0.098 0.000 1.081 303 I CA 0.829 62.211 61.300 0.136 0.000 1.353 303 I CB -0.286 37.770 38.000 0.094 0.000 1.054 303 I HN 0.153 nan 8.210 nan 0.000 0.407 318 T N 0.351 114.967 114.554 0.103 0.000 3.317 318 T HA 0.383 4.733 4.350 0.000 0.000 0.361 318 T C -2.291 172.526 174.700 0.195 0.000 1.499 318 T CA -1.348 60.845 62.100 0.155 0.000 1.529 318 T CB 1.672 70.651 68.868 0.185 0.000 0.997 318 T HN 0.035 nan 8.240 nan 0.000 0.624 319 P HA -0.069 nan 4.420 nan 0.000 0.217 319 P C 1.720 179.126 177.300 0.176 0.000 1.150 319 P CA 0.403 63.585 63.100 0.137 0.000 0.832 319 P CB 0.124 31.887 31.700 0.104 0.000 0.787 320 V N -0.841 119.204 119.914 0.219 0.000 2.270 320 V HA -0.220 3.900 4.120 0.000 0.000 0.245 320 V C 2.201 178.483 176.094 0.313 0.000 1.043 320 V CA 1.698 64.165 62.300 0.277 0.000 1.014 320 V CB -1.359 30.642 31.823 0.296 0.000 0.645 320 V HN -0.001 nan 8.190 nan 0.000 0.447 321 F N 1.511 121.580 119.950 0.198 0.000 2.216 321 F HA -0.197 4.330 4.527 0.000 0.000 0.300 321 F C 2.054 177.978 175.800 0.207 0.000 1.085 321 F CA 1.883 60.007 58.000 0.206 0.000 1.326 321 F CB -0.326 38.784 39.000 0.184 0.000 1.027 321 F HN 0.222 nan 8.300 nan 0.000 0.497 322 D N -0.598 119.925 120.400 0.206 0.000 2.104 322 D HA -0.200 4.440 4.640 0.000 0.000 0.194 322 D C 2.526 178.862 176.300 0.060 0.000 0.994 322 D CA 1.628 55.694 54.000 0.111 0.000 0.830 322 D CB -0.679 40.191 40.800 0.117 0.000 0.959 322 D HN 0.297 nan 8.370 nan 0.000 0.452 323 S N -0.511 115.255 115.700 0.110 0.000 2.383 323 S HA -0.101 4.369 4.470 0.000 0.000 0.227 323 S C 2.095 176.783 174.600 0.147 0.000 1.026 323 S CA 0.689 58.995 58.200 0.178 0.000 0.981 323 S CB -0.247 63.061 63.200 0.180 0.000 0.818 323 S HN 0.038 nan 8.310 nan 0.000 0.472 324 V N 1.996 121.960 119.914 0.084 0.000 2.287 324 V HA -0.140 3.980 4.120 0.000 0.000 0.248 324 V C 2.440 178.531 176.094 -0.006 0.000 1.053 324 V CA 1.924 64.274 62.300 0.084 0.000 1.027 324 V CB -0.706 31.180 31.823 0.105 0.000 0.646 324 V HN 0.517 nan 8.190 nan 0.000 0.447 325 L N -0.746 120.330 121.223 -0.245 0.000 2.056 325 L HA -0.143 4.197 4.340 0.000 0.000 0.207 325 L C 2.132 179.001 176.870 -0.001 0.000 1.078 325 L CA 1.988 56.728 54.840 -0.167 0.000 0.749 325 L CB -0.843 41.073 42.059 -0.238 0.000 0.901 325 L HN 0.459 nan 8.230 nan 0.000 0.433 326 W N 0.313 121.482 121.300 -0.219 0.000 2.363 326 W HA -0.258 4.402 4.660 0.000 0.000 0.296 326 W C 2.383 178.704 176.519 -0.331 0.000 1.212 326 W CA 1.581 58.697 57.345 -0.383 0.000 1.260 326 W CB 0.132 29.198 29.460 -0.657 0.000 1.131 326 W HN 0.362 nan 8.180 nan 0.000 0.530 327 E N -0.134 120.079 120.200 0.021 0.000 2.072 327 E HA -0.168 4.182 4.350 0.000 0.000 0.191 327 E C 1.992 178.547 176.600 -0.076 0.000 0.985 327 E CA 2.487 58.892 56.400 0.008 0.000 0.801 327 E CB -0.623 28.970 29.700 -0.178 0.000 0.750 327 E HN -0.071 nan 8.360 nan 0.000 0.452 328 T N 0.833 115.414 114.554 0.046 0.000 2.746 328 T HA -0.082 4.268 4.350 0.000 0.000 0.267 328 T C 1.798 176.464 174.700 -0.056 0.000 1.039 328 T CA 1.285 63.456 62.100 0.119 0.000 1.142 328 T CB -0.216 68.798 68.868 0.243 0.000 0.866 328 T HN 0.128 nan 8.240 nan 0.000 0.444 329 L N 0.486 121.575 121.223 -0.224 0.000 2.093 329 L HA -0.008 4.332 4.340 0.000 0.000 0.208 329 L C 2.867 179.472 176.870 -0.442 0.000 1.085 329 L CA 1.094 55.686 54.840 -0.413 0.000 0.755 329 L CB -0.501 41.125 42.059 -0.721 0.000 0.904 329 L HN 0.155 nan 8.230 nan 0.000 0.435 330 R N 0.716 120.932 120.500 -0.472 0.000 2.105 330 R HA -0.174 4.166 4.340 0.000 0.000 0.239 330 R C 2.146 178.302 176.300 -0.241 0.000 1.135 330 R CA 1.445 57.311 56.100 -0.391 0.000 0.967 330 R CB -0.127 29.965 30.300 -0.347 0.000 0.861 330 R HN 0.344 nan 8.270 nan 0.000 0.442 331 L N -0.619 120.506 121.223 -0.164 0.000 2.375 331 L HA 0.004 4.344 4.340 0.000 0.000 0.215 331 L C 1.926 178.835 176.870 0.065 0.000 1.108 331 L CA 1.306 56.114 54.840 -0.052 0.000 0.830 331 L CB 0.279 42.289 42.059 -0.082 0.000 0.959 331 L HN 0.383 nan 8.230 nan 0.000 0.457 332 T N -4.855 109.658 114.554 -0.069 0.000 2.966 332 T HA 0.306 4.656 4.350 0.000 0.000 0.254 332 T C 0.831 175.461 174.700 -0.117 0.000 0.961 332 T CA 0.238 62.213 62.100 -0.209 0.000 0.915 332 T CB 0.156 68.736 68.868 -0.480 0.000 1.186 332 T HN 0.042 nan 8.240 nan 0.000 0.505 333 A N 1.344 124.103 122.820 -0.101 0.000 2.410 333 A HA 0.756 5.076 4.320 0.000 0.000 0.292 333 A C 0.765 178.350 177.584 0.002 0.000 1.232 333 A CA -0.102 51.869 52.037 -0.111 0.000 0.893 333 A CB -0.613 18.214 19.000 -0.289 0.000 1.131 333 A HN 0.883 nan 8.150 nan 0.000 0.530 334 A N 2.815 125.643 122.820 0.014 0.000 2.959 334 A HA 0.622 4.942 4.320 0.000 0.000 0.280 334 A C 0.620 178.383 177.584 0.298 0.000 0.953 334 A CA 0.351 52.444 52.037 0.094 0.000 1.047 334 A CB -0.424 18.440 19.000 -0.226 0.000 1.147 334 A HN 1.683 nan 8.150 nan 0.000 0.489 335 A N 0.320 123.271 122.820 0.219 0.000 2.450 335 A HA 0.547 4.868 4.320 0.000 0.000 0.255 335 A C -0.109 177.612 177.584 0.229 0.000 1.096 335 A CA -0.139 52.011 52.037 0.189 0.000 0.778 335 A CB 0.047 19.136 19.000 0.149 0.000 1.031 335 A HN 0.958 nan 8.150 nan 0.000 0.494 336 L N 3.457 124.691 121.223 0.019 0.000 2.326 336 L HA 0.515 4.855 4.340 0.000 0.000 0.278 336 L C -0.293 176.548 176.870 -0.049 0.000 1.092 336 L CA -0.003 54.753 54.840 -0.140 0.000 0.810 336 L CB 0.680 42.446 42.059 -0.489 0.000 1.153 336 L HN 0.587 nan 8.230 nan 0.000 0.439 337 I N 4.296 124.839 120.570 -0.044 0.000 2.336 337 I HA 0.359 4.529 4.170 0.000 0.000 0.292 337 I C -0.315 175.747 176.117 -0.090 0.000 0.991 337 I CA -0.146 61.131 61.300 -0.039 0.000 1.227 337 I CB 1.322 39.287 38.000 -0.058 0.000 1.366 337 I HN 0.587 nan 8.210 nan 0.000 0.466 338 T N 5.991 120.507 114.554 -0.063 0.000 2.881 338 T HA 0.583 4.933 4.350 0.000 0.000 0.290 338 T C -0.457 174.213 174.700 -0.050 0.000 1.000 338 T CA -0.940 61.074 62.100 -0.143 0.000 0.978 338 T CB 1.618 70.254 68.868 -0.385 0.000 0.997 338 T HN 0.362 nan 8.240 nan 0.000 0.443 339 R N 1.767 122.229 120.500 -0.063 0.000 2.744 339 R HA 0.492 4.832 4.340 0.000 0.000 0.279 339 R C -1.459 174.833 176.300 -0.013 0.000 0.977 339 R CA -0.917 55.179 56.100 -0.005 0.000 0.906 339 R CB 1.782 32.084 30.300 0.004 0.000 1.197 339 R HN 0.597 nan 8.270 nan 0.000 0.463 340 D N 0.546 120.962 120.400 0.026 0.000 2.264 340 D HA 0.185 4.825 4.640 0.000 0.000 0.250 340 D C -0.272 176.046 176.300 0.028 0.000 1.113 340 D CA -0.125 53.893 54.000 0.029 0.000 0.871 340 D CB 1.394 42.227 40.800 0.055 0.000 1.167 340 D HN 0.031 nan 8.370 nan 0.000 0.447 341 V N 3.162 123.090 119.914 0.024 0.000 2.387 341 V HA 0.083 4.204 4.120 0.000 0.000 0.260 341 V C 1.616 177.728 176.094 0.031 0.000 1.054 341 V CA 0.099 62.415 62.300 0.026 0.000 0.967 341 V CB 0.457 32.295 31.823 0.024 0.000 1.036 341 V HN 0.815 nan 8.190 nan 0.000 0.481 342 T N 1.317 115.889 114.554 0.030 0.000 3.054 342 T HA 0.113 4.463 4.350 0.000 0.000 0.259 342 T C 0.484 175.199 174.700 0.025 0.000 1.092 342 T CA 0.250 62.369 62.100 0.031 0.000 1.121 342 T CB 0.098 68.985 68.868 0.033 0.000 0.912 342 T HN 0.753 nan 8.240 nan 0.000 0.489 343 Q N -0.056 119.756 119.800 0.020 0.000 2.511 343 Q HA 0.480 4.820 4.340 0.000 0.000 0.289 343 Q C -2.047 173.957 176.000 0.007 0.000 1.021 343 Q CA -1.163 54.647 55.803 0.013 0.000 0.785 343 Q CB 0.746 29.489 28.738 0.009 0.000 1.472 343 Q HN -0.103 nan 8.270 nan 0.000 0.411 344 D N 1.544 121.942 120.400 -0.004 0.000 2.488 344 D HA 0.153 4.793 4.640 0.000 0.000 0.238 344 D C -0.825 175.458 176.300 -0.028 0.000 1.138 344 D CA 0.743 54.733 54.000 -0.018 0.000 0.873 344 D CB 0.642 41.417 40.800 -0.043 0.000 1.183 344 D HN 0.372 nan 8.370 nan 0.000 0.458 345 K N 1.843 122.232 120.400 -0.019 0.000 2.535 345 K HA 0.257 4.577 4.320 0.000 0.000 0.250 345 K C -0.971 175.636 176.600 0.012 0.000 0.948 345 K CA -0.782 55.501 56.287 -0.007 0.000 0.796 345 K CB 1.163 33.676 32.500 0.021 0.000 1.216 345 K HN 0.134 nan 8.250 nan 0.000 0.432 346 K N 3.886 124.283 120.400 -0.005 0.000 2.201 346 K HA 0.421 4.742 4.320 0.000 0.000 0.278 346 K C -0.541 176.125 176.600 0.110 0.000 1.027 346 K CA -0.507 55.825 56.287 0.075 0.000 0.909 346 K CB 1.148 33.657 32.500 0.015 0.000 1.062 346 K HN 0.420 nan 8.250 nan 0.000 0.465 347 I N 1.487 122.159 120.570 0.170 0.000 2.828 347 I HA 0.256 4.426 4.170 0.000 0.000 0.302 347 I C -1.058 175.165 176.117 0.177 0.000 1.101 347 I CA -0.611 60.779 61.300 0.150 0.000 1.031 347 I CB 2.053 40.137 38.000 0.140 0.000 1.231 347 I HN 0.639 nan 8.210 nan 0.000 0.427 348 C N 5.694 125.077 119.300 0.138 0.000 2.369 348 C HA 0.595 5.055 4.460 0.000 0.000 0.322 348 C C -0.096 174.973 174.990 0.132 0.000 1.258 348 C CA -0.613 58.486 59.018 0.135 0.000 1.487 348 C CB 0.832 28.622 27.740 0.084 0.000 2.165 348 C HN 0.426 nan 8.230 nan 0.000 0.483 349 L N 2.737 124.065 121.223 0.175 0.000 2.468 349 L HA 0.295 4.636 4.340 0.000 0.000 0.254 349 L C 1.935 178.852 176.870 0.078 0.000 1.171 349 L CA 0.732 55.646 54.840 0.123 0.000 0.809 349 L CB 0.766 42.925 42.059 0.165 0.000 1.155 349 L HN 0.861 nan 8.230 nan 0.000 0.473 350 S N 0.386 116.111 115.700 0.042 0.000 2.419 350 S HA -0.179 4.291 4.470 0.000 0.000 0.235 350 S C 1.181 175.800 174.600 0.030 0.000 1.019 350 S CA 1.216 59.430 58.200 0.023 0.000 0.982 350 S CB -0.703 62.496 63.200 -0.001 0.000 0.789 350 S HN 0.801 nan 8.310 nan 0.000 0.490 351 N N 1.328 120.055 118.700 0.046 0.000 2.398 351 N HA 0.193 4.933 4.740 0.000 0.000 0.188 351 N C 1.285 176.817 175.510 0.036 0.000 1.122 351 N CA 0.858 53.932 53.050 0.040 0.000 0.866 351 N CB -0.488 38.026 38.487 0.045 0.000 0.970 351 N HN 0.679 nan 8.380 nan 0.000 0.462 352 G N -0.382 108.445 108.800 0.044 0.000 2.195 352 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 352 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 352 G C -0.230 174.682 174.900 0.020 0.000 0.984 352 G CA 0.208 45.327 45.100 0.031 0.000 0.633 352 G HN 0.637 nan 8.290 nan 0.000 0.525 353 Q N 0.906 120.724 119.800 0.030 0.000 2.313 353 Q HA 0.468 4.809 4.340 0.000 0.000 0.266 353 Q C 0.153 176.105 176.000 -0.081 0.000 0.989 353 Q CA -0.113 55.652 55.803 -0.063 0.000 0.890 353 Q CB 0.405 29.094 28.738 -0.082 0.000 1.200 353 Q HN 0.515 nan 8.270 nan 0.000 0.396 354 E N 3.176 123.256 120.200 -0.201 0.000 2.249 354 E HA 0.231 4.581 4.350 0.000 0.000 0.280 354 E C -1.561 174.821 176.600 -0.363 0.000 1.016 354 E CA -0.421 55.911 56.400 -0.114 0.000 0.830 354 E CB 0.662 30.348 29.700 -0.023 0.000 1.081 354 E HN 0.515 nan 8.360 nan 0.000 0.395 355 Y N 1.568 121.885 120.300 0.029 0.000 2.499 355 Y HA 0.315 4.865 4.550 0.000 0.000 0.347 355 Y C -0.474 175.529 175.900 0.173 0.000 0.987 355 Y CA -1.041 57.057 58.100 -0.003 0.000 1.044 355 Y CB 1.610 40.073 38.460 0.004 0.000 1.245 355 Y HN 0.533 nan 8.280 nan 0.000 0.461 356 H N 2.988 122.144 119.070 0.144 0.000 2.519 356 H HA 0.446 5.002 4.556 0.000 0.000 0.316 356 H C -0.741 174.629 175.328 0.070 0.000 1.065 356 H CA -1.016 55.079 56.048 0.079 0.000 1.264 356 H CB 0.764 30.549 29.762 0.039 0.000 1.413 356 H HN 0.497 nan 8.280 nan 0.000 0.465 357 L N 3.514 124.836 121.223 0.164 0.000 2.292 357 L HA 0.457 4.797 4.340 0.000 0.000 0.284 357 L C 0.810 177.719 176.870 0.064 0.000 1.065 357 L CA -0.807 54.085 54.840 0.088 0.000 0.806 357 L CB 0.994 43.087 42.059 0.056 0.000 1.175 357 L HN 0.493 nan 8.230 nan 0.000 0.431 358 R N 3.414 123.943 120.500 0.049 0.000 2.407 358 R HA 0.420 4.761 4.340 0.000 0.000 0.303 358 R C -0.111 176.206 176.300 0.029 0.000 0.981 358 R CA -0.830 55.290 56.100 0.034 0.000 0.905 358 R CB 1.262 31.576 30.300 0.023 0.000 1.099 358 R HN 0.611 nan 8.270 nan 0.000 0.459 359 R N 2.149 122.663 120.500 0.024 0.000 2.523 359 R HA -0.013 4.327 4.340 0.000 0.000 0.281 359 R C 0.428 176.750 176.300 0.035 0.000 0.969 359 R CA 2.042 58.158 56.100 0.027 0.000 1.093 359 R CB -0.093 30.220 30.300 0.022 0.000 0.917 359 R HN 1.051 nan 8.270 nan 0.000 0.408 360 G N 2.784 111.609 108.800 0.042 0.000 2.234 360 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 360 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 360 G C -0.277 174.662 174.900 0.065 0.000 0.997 360 G CA 0.209 45.342 45.100 0.054 0.000 0.623 360 G HN 0.678 nan 8.290 nan 0.000 0.514 361 D N 0.654 121.092 120.400 0.062 0.000 2.371 361 D HA 0.539 5.180 4.640 0.000 0.000 0.242 361 D C 1.029 177.351 176.300 0.038 0.000 1.218 361 D CA -0.037 54.007 54.000 0.073 0.000 0.945 361 D CB 0.418 41.260 40.800 0.071 0.000 1.137 361 D HN 0.298 nan 8.370 nan 0.000 0.464 362 R N 0.298 120.810 120.500 0.020 0.000 2.486 362 R HA 0.506 4.846 4.340 0.000 0.000 0.286 362 R C -0.678 175.601 176.300 -0.035 0.000 0.999 362 R CA -0.997 55.085 56.100 -0.029 0.000 0.993 362 R CB 1.348 31.593 30.300 -0.091 0.000 1.084 362 R HN 0.250 nan 8.270 nan 0.000 0.487 363 L N 1.976 123.166 121.223 -0.056 0.000 2.313 363 L HA 0.402 4.742 4.340 0.000 0.000 0.283 363 L C -1.218 175.590 176.870 -0.104 0.000 1.013 363 L CA -0.251 54.548 54.840 -0.069 0.000 0.816 363 L CB 1.399 43.429 42.059 -0.048 0.000 1.236 363 L HN 0.612 nan 8.230 nan 0.000 0.419 364 C N 4.161 123.391 119.300 -0.116 0.000 2.417 364 C HA 0.782 5.242 4.460 0.000 0.000 0.324 364 C C -0.262 174.640 174.990 -0.147 0.000 1.240 364 C CA -0.807 58.133 59.018 -0.129 0.000 1.632 364 C CB 1.503 29.190 27.740 -0.089 0.000 2.241 364 C HN 0.619 nan 8.230 nan 0.000 0.499 365 V N 3.703 123.513 119.914 -0.172 0.000 2.487 365 V HA 0.495 4.615 4.120 0.000 0.000 0.298 365 V C -0.882 175.143 176.094 -0.115 0.000 1.028 365 V CA -0.331 61.791 62.300 -0.297 0.000 0.860 365 V CB 1.609 33.109 31.823 -0.537 0.000 0.991 365 V HN 0.714 nan 8.190 nan 0.000 0.427 366 F N 8.068 127.878 119.950 -0.233 0.000 2.564 366 F HA 0.534 5.061 4.527 0.000 0.000 0.361 366 F C -2.080 173.756 175.800 0.060 0.000 1.161 366 F CA -2.946 55.026 58.000 -0.048 0.000 1.198 366 F CB 1.943 40.965 39.000 0.037 0.000 1.424 366 F HN 0.365 nan 8.300 nan 0.000 0.517 367 P HA -0.204 nan 4.420 nan 0.000 0.219 367 P C 1.923 179.182 177.300 -0.067 0.000 1.146 367 P CA 1.135 64.322 63.100 0.144 0.000 0.808 367 P CB -0.047 31.733 31.700 0.134 0.000 0.779 368 F N 0.135 119.808 119.950 -0.462 0.000 2.120 368 F HA -0.214 4.313 4.527 0.000 0.000 0.300 368 F C 1.931 177.456 175.800 -0.459 0.000 1.095 368 F CA 1.617 59.275 58.000 -0.570 0.000 1.249 368 F CB -0.613 37.839 39.000 -0.913 0.000 0.995 368 F HN -0.189 nan 8.300 nan 0.000 0.480 369 I N -1.547 118.736 120.570 -0.478 0.000 2.277 369 I HA -0.114 4.056 4.170 0.000 0.000 0.243 369 I C 0.789 176.791 176.117 -0.191 0.000 1.094 369 I CA 0.981 62.098 61.300 -0.305 0.000 1.393 369 I CB -0.302 37.635 38.000 -0.106 0.000 1.078 369 I HN 0.017 nan 8.210 nan 0.000 0.417 370 S N 0.095 115.754 115.700 -0.068 0.000 2.614 370 S HA 0.374 4.844 4.470 0.000 0.000 0.288 370 S C -2.107 172.519 174.600 0.044 0.000 1.137 370 S CA -1.320 56.859 58.200 -0.033 0.000 0.992 370 S CB 1.721 64.911 63.200 -0.016 0.000 1.026 370 S HN -0.100 nan 8.310 nan 0.000 0.486 371 P HA 0.060 nan 4.420 nan 0.000 0.245 371 P C 0.803 178.088 177.300 -0.025 0.000 1.203 371 P CA 0.411 63.478 63.100 -0.056 0.000 0.792 371 P CB 0.262 31.934 31.700 -0.046 0.000 0.997 372 Q N -0.629 119.109 119.800 -0.103 0.000 2.084 372 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 372 Q C 1.429 177.276 176.000 -0.255 0.000 0.978 372 Q CA 1.199 56.891 55.803 -0.184 0.000 0.844 372 Q CB -0.202 28.342 28.738 -0.325 0.000 0.898 372 Q HN 0.197 nan 8.270 nan 0.000 0.426 373 M N 0.443 119.814 119.600 -0.382 0.000 2.484 373 M HA 0.162 4.642 4.480 0.000 0.000 0.307 373 M C -0.445 175.741 176.300 -0.191 0.000 1.149 373 M CA 0.028 55.108 55.300 -0.367 0.000 0.972 373 M CB 0.285 32.510 32.600 -0.626 0.000 1.400 373 M HN -0.036 nan 8.290 nan 0.000 0.508 374 D N 3.335 123.667 120.400 -0.112 0.000 2.336 374 D HA 0.145 4.785 4.640 0.000 0.000 0.249 374 D C -1.598 174.666 176.300 -0.060 0.000 1.213 374 D CA -1.475 52.473 54.000 -0.088 0.000 0.870 374 D CB 1.950 42.695 40.800 -0.091 0.000 1.076 374 D HN 0.080 nan 8.370 nan 0.000 0.483 375 P HA -0.111 nan 4.420 nan 0.000 0.226 375 P C 0.835 178.113 177.300 -0.037 0.000 1.153 375 P CA 0.844 63.921 63.100 -0.037 0.000 0.777 375 P CB 0.431 32.108 31.700 -0.039 0.000 0.794 376 Q N -0.991 118.780 119.800 -0.048 0.000 2.451 376 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 376 Q C 1.881 177.849 176.000 -0.052 0.000 0.947 376 Q CA 0.603 56.381 55.803 -0.042 0.000 0.937 376 Q CB -0.038 28.677 28.738 -0.037 0.000 1.025 376 Q HN 0.369 nan 8.270 nan 0.000 0.511 377 I N -1.940 118.568 120.570 -0.104 0.000 3.366 377 I HA 0.016 4.187 4.170 0.000 0.000 0.267 377 I C 0.094 176.056 176.117 -0.258 0.000 1.149 377 I CA 0.169 61.346 61.300 -0.205 0.000 1.436 377 I CB 0.529 38.310 38.000 -0.366 0.000 1.379 377 I HN 0.044 nan 8.210 nan 0.000 0.460 378 H N 2.593 121.651 119.070 -0.019 0.000 2.685 378 H HA 0.277 4.833 4.556 0.000 0.000 0.307 378 H C -0.575 174.716 175.328 -0.061 0.000 1.017 378 H CA -0.713 55.307 56.048 -0.046 0.000 1.237 378 H CB 0.772 30.465 29.762 -0.115 0.000 1.409 378 H HN 0.181 nan 8.280 nan 0.000 0.488 379 Q N 2.136 121.966 119.800 0.050 0.000 2.340 379 Q HA 0.155 4.495 4.340 0.000 0.000 0.249 379 Q C -0.443 175.552 176.000 -0.009 0.000 0.957 379 Q CA -0.969 54.838 55.803 0.006 0.000 0.882 379 Q CB 0.858 29.590 28.738 -0.009 0.000 1.235 379 Q HN 0.562 nan 8.270 nan 0.000 0.439 380 Q N -0.298 119.493 119.800 -0.016 0.000 2.439 380 Q HA -0.178 4.162 4.340 0.000 0.000 0.325 380 Q C -1.933 174.045 176.000 -0.037 0.000 1.372 380 Q CA 0.930 56.721 55.803 -0.020 0.000 0.909 380 Q CB -1.375 27.354 28.738 -0.015 0.000 1.167 380 Q HN 0.697 nan 8.270 nan 0.000 0.418 381 P HA -0.207 nan 4.420 nan 0.000 0.222 381 P C 0.764 178.005 177.300 -0.098 0.000 1.147 381 P CA 1.453 64.504 63.100 -0.081 0.000 0.790 381 P CB 0.223 31.873 31.700 -0.083 0.000 0.780 382 E N -0.448 119.722 120.200 -0.050 0.000 2.482 382 E HA -0.017 4.333 4.350 0.000 0.000 0.196 382 E C 0.764 177.376 176.600 0.019 0.000 1.047 382 E CA 0.311 56.704 56.400 -0.011 0.000 0.869 382 E CB -0.538 29.176 29.700 0.022 0.000 0.836 382 E HN 0.352 nan 8.360 nan 0.000 0.520 383 M N 1.003 120.603 119.600 -0.001 0.000 2.264 383 M HA 0.270 4.750 4.480 0.000 0.000 0.352 383 M C -0.535 175.742 176.300 -0.037 0.000 1.173 383 M CA -1.012 54.312 55.300 0.039 0.000 1.075 383 M CB 1.096 33.723 32.600 0.045 0.000 1.621 383 M HN -0.104 nan 8.290 nan 0.000 0.457 384 F N 3.705 123.535 119.950 -0.201 0.000 2.487 384 F HA 0.136 4.663 4.527 0.000 0.000 0.364 384 F C -0.275 175.359 175.800 -0.276 0.000 1.126 384 F CA 0.191 57.922 58.000 -0.448 0.000 1.135 384 F CB 0.281 38.733 39.000 -0.913 0.000 1.127 384 F HN 0.471 nan 8.300 nan 0.000 0.559 385 Q N 7.532 126.922 119.800 -0.685 0.000 2.425 385 Q HA 0.130 4.470 4.340 0.000 0.000 0.254 385 Q C 0.700 176.236 176.000 -0.774 0.000 1.032 385 Q CA -0.611 54.868 55.803 -0.540 0.000 0.798 385 Q CB 0.786 29.315 28.738 -0.348 0.000 1.210 385 Q HN 0.878 nan 8.270 nan 0.000 0.491 386 F N 1.831 121.291 119.950 -0.817 0.000 2.202 386 F HA -0.166 4.361 4.527 0.000 0.000 0.301 386 F C 1.080 176.744 175.800 -0.227 0.000 1.082 386 F CA 1.276 58.928 58.000 -0.580 0.000 1.313 386 F CB 0.032 38.942 39.000 -0.150 0.000 1.024 386 F HN 0.404 nan 8.300 nan 0.000 0.495 387 D N 0.168 119.876 120.400 -1.154 0.000 2.395 387 D HA 0.017 4.658 4.640 0.000 0.000 0.226 387 D C 1.841 177.887 176.300 -0.424 0.000 1.146 387 D CA -0.208 53.306 54.000 -0.809 0.000 0.830 387 D CB -0.702 39.463 40.800 -1.057 0.000 0.958 387 D HN 0.413 nan 8.370 nan 0.000 0.501 388 R N -0.216 120.047 120.500 -0.395 0.000 2.120 388 R HA -0.052 4.288 4.340 0.000 0.000 0.234 388 R C 0.334 176.350 176.300 -0.473 0.000 1.123 388 R CA 0.980 56.807 56.100 -0.454 0.000 0.975 388 R CB -0.118 29.805 30.300 -0.628 0.000 0.866 388 R HN 0.149 nan 8.270 nan 0.000 0.446 389 F N 0.157 120.125 119.950 0.030 0.000 2.750 389 F HA 0.315 4.843 4.527 0.000 0.000 0.297 389 F C -0.330 175.495 175.800 0.041 0.000 1.138 389 F CA -0.285 57.796 58.000 0.134 0.000 1.346 389 F CB 0.537 39.622 39.000 0.142 0.000 0.965 389 F HN -0.158 nan 8.300 nan 0.000 0.514 390 L N 0.263 121.519 121.223 0.056 0.000 2.362 390 L HA 0.436 4.776 4.340 0.000 0.000 0.271 390 L C -0.025 176.820 176.870 -0.042 0.000 1.002 390 L CA -0.960 53.887 54.840 0.013 0.000 0.818 390 L CB 1.397 43.446 42.059 -0.016 0.000 1.298 390 L HN -0.013 nan 8.230 nan 0.000 0.420 391 N N 0.678 119.362 118.700 -0.027 0.000 2.347 391 N HA 0.162 4.902 4.740 0.000 0.000 0.253 391 N C 0.873 176.357 175.510 -0.043 0.000 1.274 391 N CA 0.231 53.253 53.050 -0.047 0.000 0.941 391 N CB 1.023 39.490 38.487 -0.033 0.000 1.200 391 N HN 0.769 nan 8.380 nan 0.000 0.514 392 A N 0.287 123.082 122.820 -0.043 0.000 1.978 392 A HA -0.193 4.127 4.320 0.000 0.000 0.220 392 A C 0.973 178.550 177.584 -0.011 0.000 1.170 392 A CA 1.904 53.922 52.037 -0.031 0.000 0.636 392 A CB -0.433 18.549 19.000 -0.030 0.000 0.810 392 A HN 0.761 nan 8.150 nan 0.000 0.448 393 D N -2.275 118.121 120.400 -0.005 0.000 2.358 393 D HA 0.101 4.741 4.640 0.000 0.000 0.224 393 D C 0.656 176.967 176.300 0.019 0.000 1.123 393 D CA -0.176 53.829 54.000 0.008 0.000 0.833 393 D CB -0.469 40.335 40.800 0.006 0.000 0.946 393 D HN 0.437 nan 8.370 nan 0.000 0.505 394 R N -1.219 119.292 120.500 0.018 0.000 3.951 394 R HA -0.122 4.218 4.340 0.000 0.000 0.352 394 R C -0.346 175.976 176.300 0.036 0.000 1.178 394 R CA 1.108 57.229 56.100 0.034 0.000 0.949 394 R CB -2.760 27.576 30.300 0.059 0.000 1.452 394 R HN 0.278 nan 8.270 nan 0.000 0.540 395 T N 0.435 115.003 114.554 0.023 0.000 2.849 395 T HA 0.117 4.468 4.350 0.000 0.000 0.284 395 T C 0.400 175.116 174.700 0.026 0.000 1.004 395 T CA -0.662 61.451 62.100 0.022 0.000 1.021 395 T CB 1.457 70.332 68.868 0.012 0.000 1.013 395 T HN 0.128 nan 8.240 nan 0.000 0.527 396 E N 1.460 121.678 120.200 0.030 0.000 2.351 396 E HA 0.031 4.381 4.350 0.000 0.000 0.266 396 E C -0.043 176.591 176.600 0.058 0.000 1.031 396 E CA -0.174 56.255 56.400 0.048 0.000 0.911 396 E CB 0.391 30.106 29.700 0.024 0.000 0.986 396 E HN 0.338 nan 8.360 nan 0.000 0.446 397 K N 4.693 125.150 120.400 0.095 0.000 2.349 397 K HA 0.046 4.366 4.320 0.000 0.000 0.289 397 K C 0.116 176.841 176.600 0.208 0.000 1.064 397 K CA 0.151 56.472 56.287 0.057 0.000 0.947 397 K CB 0.468 32.951 32.500 -0.029 0.000 1.007 397 K HN 0.441 nan 8.250 nan 0.000 0.478 398 K N 2.302 122.758 120.400 0.092 0.000 2.402 398 K HA 0.095 4.415 4.320 0.000 0.000 0.203 398 K C -0.744 175.904 176.600 0.081 0.000 1.077 398 K CA -0.192 56.205 56.287 0.184 0.000 1.051 398 K CB 0.776 33.324 32.500 0.081 0.000 0.907 398 K HN 0.547 nan 8.250 nan 0.000 0.554 399 D N 1.144 121.426 120.400 -0.198 0.000 2.365 399 D HA 0.192 4.832 4.640 0.000 0.000 0.237 399 D C -0.724 175.135 176.300 -0.735 0.000 1.190 399 D CA 0.295 54.082 54.000 -0.354 0.000 0.867 399 D CB 0.374 41.101 40.800 -0.121 0.000 1.050 399 D HN -0.103 nan 8.370 nan 0.000 0.491 400 F N 1.591 121.197 119.950 -0.574 0.000 2.576 400 F HA 0.544 5.071 4.527 0.000 0.000 0.313 400 F C -0.300 175.004 175.800 -0.826 0.000 1.078 400 F CA -0.932 56.791 58.000 -0.460 0.000 0.921 400 F CB 1.627 40.485 39.000 -0.237 0.000 1.232 400 F HN 0.071 nan 8.300 nan 0.000 0.459 401 F N 0.926 120.907 119.950 0.051 0.000 2.613 401 F HA 0.532 5.059 4.527 0.000 0.000 0.310 401 F C -0.662 175.114 175.800 -0.040 0.000 1.085 401 F CA -1.069 56.921 58.000 -0.016 0.000 0.945 401 F CB 2.429 41.401 39.000 -0.048 0.000 1.298 401 F HN 0.196 nan 8.300 nan 0.000 0.455 402 K N 1.937 122.418 120.400 0.135 0.000 2.545 402 K HA 0.352 4.672 4.320 0.000 0.000 0.252 402 K C -0.534 176.096 176.600 0.050 0.000 0.948 402 K CA -0.465 55.852 56.287 0.050 0.000 0.827 402 K CB 0.651 33.143 32.500 -0.013 0.000 1.128 402 K HN 0.699 nan 8.250 nan 0.000 0.429 403 N N 3.216 121.933 118.700 0.028 0.000 2.727 403 N HA -0.226 4.514 4.740 0.000 0.000 0.249 403 N C 0.528 176.045 175.510 0.013 0.000 1.048 403 N CA 1.598 54.653 53.050 0.008 0.000 0.714 403 N CB -1.046 37.441 38.487 0.000 0.000 0.959 403 N HN 1.132 nan 8.380 nan 0.000 0.544 404 G N -2.016 106.795 108.800 0.018 0.000 2.268 404 G HA2 -0.213 3.748 3.960 0.000 0.000 0.240 404 G HA3 -0.213 3.748 3.960 0.000 0.000 0.240 404 G C 0.205 175.168 174.900 0.104 0.000 1.010 404 G CA 0.748 45.844 45.100 -0.006 0.000 0.618 404 G HN 1.179 nan 8.290 nan 0.000 0.516 405 A N 0.287 123.191 122.820 0.140 0.000 2.309 405 A HA 0.779 5.099 4.320 0.000 0.000 0.298 405 A C 0.572 178.285 177.584 0.215 0.000 1.165 405 A CA 0.238 52.364 52.037 0.149 0.000 0.821 405 A CB 0.461 19.495 19.000 0.058 0.000 1.102 405 A HN 0.694 nan 8.150 nan 0.000 0.500 406 R N 1.493 122.085 120.500 0.152 0.000 2.585 406 R HA 0.292 4.632 4.340 0.000 0.000 0.275 406 R C -0.914 175.286 176.300 -0.167 0.000 1.018 406 R CA 0.285 56.299 56.100 -0.142 0.000 1.072 406 R CB 0.201 30.423 30.300 -0.130 0.000 0.953 406 R HN 0.446 nan 8.270 nan 0.000 0.419 407 V N 6.169 125.931 119.914 -0.253 0.000 2.328 407 V HA 0.082 4.202 4.120 0.000 0.000 0.278 407 V C 1.230 177.215 176.094 -0.182 0.000 1.021 407 V CA -0.377 61.823 62.300 -0.166 0.000 0.838 407 V CB 1.298 33.049 31.823 -0.119 0.000 0.999 407 V HN 0.881 nan 8.190 nan 0.000 0.447 408 K N 4.160 124.418 120.400 -0.237 0.000 1.991 408 K HA -0.077 4.243 4.320 0.000 0.000 0.212 408 K C -0.251 176.094 176.600 -0.426 0.000 1.049 408 K CA 1.643 57.680 56.287 -0.417 0.000 0.932 408 K CB 0.017 32.147 32.500 -0.617 0.000 0.717 408 K HN 0.647 nan 8.250 nan 0.000 0.441 409 Y N 0.500 120.803 120.300 0.005 0.000 2.478 409 Y HA 0.226 4.776 4.550 0.000 0.000 0.329 409 Y C -1.783 174.116 175.900 -0.002 0.000 0.967 409 Y CA -2.331 55.794 58.100 0.041 0.000 1.255 409 Y CB 1.592 40.099 38.460 0.078 0.000 1.103 409 Y HN 0.219 nan 8.280 nan 0.000 0.497 410 P HA -0.055 nan 4.420 nan 0.000 0.229 410 P C 0.149 177.541 177.300 0.153 0.000 1.160 410 P CA 0.743 63.818 63.100 -0.042 0.000 0.777 410 P CB 0.822 32.220 31.700 -0.503 0.000 0.814 411 S N -0.932 114.849 115.700 0.135 0.000 2.543 411 S HA 0.424 4.894 4.470 0.000 0.000 0.271 411 S C -0.869 173.682 174.600 -0.083 0.000 1.148 411 S CA -0.543 57.608 58.200 -0.080 0.000 0.914 411 S CB 1.393 64.331 63.200 -0.436 0.000 1.096 411 S HN -0.250 nan 8.310 nan 0.000 0.471 412 V N 6.010 125.826 119.914 -0.163 0.000 2.572 412 V HA 0.339 4.459 4.120 0.000 0.000 0.274 412 V C -1.699 174.245 176.094 -0.249 0.000 1.075 412 V CA -0.986 61.241 62.300 -0.121 0.000 1.237 412 V CB 0.570 32.410 31.823 0.028 0.000 1.517 412 V HN 0.712 nan 8.190 nan 0.000 0.616 413 P HA -0.077 nan 4.420 nan 0.000 0.219 413 P C 0.926 177.905 177.300 -0.535 0.000 1.150 413 P CA 1.245 63.914 63.100 -0.718 0.000 0.814 413 P CB 0.252 31.163 31.700 -1.313 0.000 0.787 414 W N 0.321 121.559 121.300 -0.103 0.000 3.290 414 W HA 0.417 5.078 4.660 0.000 0.000 0.287 414 W C 1.029 177.519 176.519 -0.047 0.000 1.288 414 W CA 0.420 57.723 57.345 -0.070 0.000 1.725 414 W CB 0.046 29.465 29.460 -0.069 0.000 1.103 414 W HN 0.079 nan 8.180 nan 0.000 0.670 415 G N 0.061 108.925 108.800 0.106 0.000 2.498 415 G HA2 -0.149 3.811 3.960 0.000 0.000 0.651 415 G HA3 -0.149 3.811 3.960 0.000 0.000 0.651 415 G C -0.335 174.594 174.900 0.049 0.000 1.284 415 G CA -0.885 44.261 45.100 0.077 0.000 0.950 415 G HN -0.181 nan 8.290 nan 0.000 0.511 416 T N 0.719 115.300 114.554 0.045 0.000 2.856 416 T HA 0.364 4.714 4.350 0.000 0.000 0.306 416 T C 1.955 176.668 174.700 0.021 0.000 1.062 416 T CA 0.860 62.985 62.100 0.042 0.000 1.083 416 T CB 0.984 69.891 68.868 0.064 0.000 0.984 416 T HN 0.792 nan 8.240 nan 0.000 0.542 417 E N 1.263 121.468 120.200 0.008 0.000 2.209 417 E HA -0.200 4.150 4.350 0.000 0.000 0.196 417 E C 0.595 177.221 176.600 0.043 0.000 0.993 417 E CA 1.287 57.688 56.400 0.002 0.000 0.819 417 E CB 0.037 29.766 29.700 0.048 0.000 0.745 417 E HN 0.496 nan 8.360 nan 0.000 0.477 418 D N 0.552 120.987 120.400 0.059 0.000 2.339 418 D HA 0.041 4.681 4.640 0.000 0.000 0.217 418 D C -0.221 176.114 176.300 0.058 0.000 1.050 418 D CA 0.317 54.352 54.000 0.059 0.000 0.856 418 D CB 0.128 40.967 40.800 0.064 0.000 0.922 418 D HN 0.229 nan 8.370 nan 0.000 0.518 419 N N 0.311 119.045 118.700 0.057 0.000 2.672 419 N HA 0.133 4.873 4.740 0.000 0.000 0.295 419 N C -1.036 174.514 175.510 0.067 0.000 1.924 419 N CA -0.346 52.743 53.050 0.065 0.000 0.851 419 N CB 1.034 39.562 38.487 0.070 0.000 1.281 419 N HN -0.144 nan 8.380 nan 0.000 0.494 420 L N 0.821 122.076 121.223 0.054 0.000 2.371 420 L HA 0.282 4.622 4.340 0.000 0.000 0.272 420 L C 0.583 177.474 176.870 0.034 0.000 1.124 420 L CA -1.127 53.745 54.840 0.053 0.000 0.816 420 L CB 0.664 42.728 42.059 0.008 0.000 1.129 420 L HN 0.426 nan 8.230 nan 0.000 0.448 421 C N 7.185 126.523 119.300 0.062 0.000 2.519 421 C HA 0.091 4.551 4.460 0.000 0.000 0.402 421 C C -0.562 174.336 174.990 -0.154 0.000 1.475 421 C CA -0.990 58.027 59.018 -0.001 0.000 1.504 421 C CB -0.345 27.461 27.740 0.109 0.000 2.454 421 C HN 0.719 nan 8.230 nan 0.000 0.615 422 P HA 0.048 nan 4.420 nan 0.000 0.223 422 P C 1.250 178.380 177.300 -0.284 0.000 1.151 422 P CA 1.737 64.753 63.100 -0.140 0.000 0.787 422 P CB -0.084 31.597 31.700 -0.031 0.000 0.788 423 G N 0.939 109.450 108.800 -0.482 0.000 3.026 423 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 423 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 423 G C 1.616 176.257 174.900 -0.432 0.000 1.169 423 G CA -0.168 44.552 45.100 -0.632 0.000 0.788 423 G HN 0.325 nan 8.290 nan 0.000 0.533 424 R N -0.075 120.032 120.500 -0.655 0.000 2.091 424 R HA -0.133 4.207 4.340 0.000 0.000 0.238 424 R C 1.772 177.519 176.300 -0.922 0.000 1.136 424 R CA 1.490 56.882 56.100 -1.180 0.000 0.959 424 R CB -0.877 28.239 30.300 -1.974 0.000 0.856 424 R HN 0.368 nan 8.270 nan 0.000 0.437 425 H N -0.221 118.563 119.070 -0.477 0.000 2.357 425 H HA -0.094 4.462 4.556 0.000 0.000 0.301 425 H C 1.954 176.988 175.328 -0.490 0.000 1.082 425 H CA 1.455 57.235 56.048 -0.447 0.000 1.342 425 H CB -0.505 29.066 29.762 -0.319 0.000 1.389 425 H HN 0.242 nan 8.280 nan 0.000 0.511 426 F N 1.879 121.682 119.950 -0.245 0.000 2.146 426 F HA -0.053 4.474 4.527 0.000 0.000 0.298 426 F C 2.611 178.374 175.800 -0.062 0.000 1.096 426 F CA 1.021 58.969 58.000 -0.088 0.000 1.275 426 F CB -0.373 38.643 39.000 0.027 0.000 1.008 426 F HN 0.108 nan 8.300 nan 0.000 0.480 427 A N -0.076 122.687 122.820 -0.096 0.000 1.883 427 A HA -0.172 4.148 4.320 0.000 0.000 0.217 427 A C 2.336 179.917 177.584 -0.006 0.000 1.186 427 A CA 2.198 54.202 52.037 -0.055 0.000 0.624 427 A CB -1.440 17.607 19.000 0.079 0.000 0.822 427 A HN 0.264 nan 8.150 nan 0.000 0.444 428 V N -0.304 119.605 119.914 -0.007 0.000 2.343 428 V HA -0.320 3.800 4.120 0.000 0.000 0.247 428 V C 2.296 178.463 176.094 0.122 0.000 1.051 428 V CA 2.387 64.754 62.300 0.112 0.000 1.036 428 V CB -1.197 30.684 31.823 0.097 0.000 0.654 428 V HN 0.756 nan 8.190 nan 0.000 0.451 429 H N -0.185 118.876 119.070 -0.016 0.000 2.319 429 H HA -0.147 4.409 4.556 0.000 0.000 0.299 429 H C 2.333 177.581 175.328 -0.134 0.000 1.092 429 H CA 1.190 57.194 56.048 -0.074 0.000 1.302 429 H CB -0.108 29.589 29.762 -0.109 0.000 1.373 429 H HN 0.483 nan 8.280 nan 0.000 0.497 430 A N 0.969 123.710 122.820 -0.132 0.000 1.877 430 A HA -0.144 4.176 4.320 0.000 0.000 0.216 430 A C 2.387 179.965 177.584 -0.011 0.000 1.186 430 A CA 1.420 53.355 52.037 -0.170 0.000 0.620 430 A CB -0.636 18.172 19.000 -0.319 0.000 0.822 430 A HN 0.298 nan 8.150 nan 0.000 0.443 431 I N -0.654 119.957 120.570 0.068 0.000 2.202 431 I HA -0.264 3.906 4.170 0.000 0.000 0.242 431 I C 2.492 178.729 176.117 0.201 0.000 1.091 431 I CA 1.633 63.033 61.300 0.166 0.000 1.368 431 I CB -0.322 37.824 38.000 0.243 0.000 1.058 431 I HN 0.250 nan 8.210 nan 0.000 0.410 432 K N 0.413 120.937 120.400 0.206 0.000 2.044 432 K HA -0.288 4.033 4.320 0.000 0.000 0.210 432 K C 2.125 178.718 176.600 -0.011 0.000 1.049 432 K CA 2.009 58.324 56.287 0.047 0.000 0.927 432 K CB -0.169 32.371 32.500 0.067 0.000 0.713 432 K HN 0.140 nan 8.250 nan 0.000 0.443 433 E N 0.889 121.101 120.200 0.020 0.000 2.077 433 E HA -0.171 4.179 4.350 0.000 0.000 0.193 433 E C 1.790 178.441 176.600 0.085 0.000 0.989 433 E CA 0.849 57.267 56.400 0.030 0.000 0.800 433 E CB -0.124 29.572 29.700 -0.007 0.000 0.746 433 E HN 0.157 nan 8.360 nan 0.000 0.452 434 L N -0.485 120.776 121.223 0.062 0.000 2.027 434 L HA -0.085 4.256 4.340 0.000 0.000 0.206 434 L C 2.194 179.103 176.870 0.066 0.000 1.074 434 L CA 1.370 56.243 54.840 0.056 0.000 0.745 434 L CB -0.545 41.533 42.059 0.033 0.000 0.898 434 L HN 0.081 nan 8.230 nan 0.000 0.433 435 V N -0.482 119.480 119.914 0.081 0.000 2.295 435 V HA -0.316 3.804 4.120 0.000 0.000 0.246 435 V C 2.341 178.459 176.094 0.039 0.000 1.049 435 V CA 2.205 64.551 62.300 0.076 0.000 1.024 435 V CB -0.885 31.029 31.823 0.152 0.000 0.648 435 V HN 0.544 nan 8.190 nan 0.000 0.447 436 F N 1.374 121.246 119.950 -0.130 0.000 2.091 436 F HA -0.266 4.262 4.527 0.000 0.000 0.299 436 F C 2.456 178.243 175.800 -0.022 0.000 1.103 436 F CA 2.387 60.320 58.000 -0.112 0.000 1.228 436 F CB -0.425 38.493 39.000 -0.137 0.000 0.984 436 F HN 0.153 nan 8.300 nan 0.000 0.477 437 T N 1.322 115.940 114.554 0.107 0.000 2.708 437 T HA -0.181 4.169 4.350 0.000 0.000 0.266 437 T C 2.056 176.832 174.700 0.126 0.000 1.037 437 T CA 1.920 64.073 62.100 0.089 0.000 1.146 437 T CB -0.533 68.444 68.868 0.181 0.000 0.865 437 T HN 0.288 nan 8.240 nan 0.000 0.435 438 I N 0.787 121.426 120.570 0.114 0.000 2.226 438 I HA -0.124 4.046 4.170 0.000 0.000 0.245 438 I C 2.202 178.379 176.117 0.101 0.000 1.100 438 I CA 1.264 62.646 61.300 0.136 0.000 1.374 438 I CB -0.416 37.575 38.000 -0.014 0.000 1.057 438 I HN 0.186 nan 8.210 nan 0.000 0.413 439 L N -0.347 120.864 121.223 -0.019 0.000 2.217 439 L HA -0.104 4.236 4.340 0.000 0.000 0.211 439 L C 2.252 179.035 176.870 -0.144 0.000 1.107 439 L CA 1.124 55.926 54.840 -0.064 0.000 0.783 439 L CB -0.551 41.458 42.059 -0.084 0.000 0.919 439 L HN 0.244 nan 8.230 nan 0.000 0.442 440 T N -1.940 112.454 114.554 -0.266 0.000 3.042 440 T HA 0.017 4.368 4.350 0.000 0.000 0.245 440 T C 1.981 176.554 174.700 -0.211 0.000 1.029 440 T CA 0.355 62.262 62.100 -0.321 0.000 1.120 440 T CB 0.302 68.787 68.868 -0.638 0.000 0.917 440 T HN 0.133 nan 8.240 nan 0.000 0.467 441 R N -0.761 119.629 120.500 -0.183 0.000 2.282 441 R HA 0.317 4.657 4.340 0.000 0.000 0.195 441 R C -0.688 175.303 176.300 -0.516 0.000 0.909 441 R CA 0.184 56.087 56.100 -0.329 0.000 1.039 441 R CB 0.438 30.513 30.300 -0.374 0.000 1.015 441 R HN 0.237 nan 8.270 nan 0.000 0.513 442 F N -0.050 119.860 119.950 -0.067 0.000 2.561 442 F HA 0.342 4.869 4.527 0.000 0.000 0.321 442 F C -0.230 175.557 175.800 -0.022 0.000 1.065 442 F CA -1.113 56.867 58.000 -0.033 0.000 0.934 442 F CB 1.480 40.479 39.000 -0.001 0.000 1.215 442 F HN -0.252 nan 8.300 nan 0.000 0.471 443 D N 1.507 122.013 120.400 0.177 0.000 2.193 443 D HA 0.435 5.075 4.640 0.000 0.000 0.244 443 D C -1.139 175.352 176.300 0.319 0.000 1.064 443 D CA -0.014 54.084 54.000 0.165 0.000 0.845 443 D CB 2.351 43.174 40.800 0.039 0.000 1.148 443 D HN 0.296 nan 8.370 nan 0.000 0.464 444 V N 2.256 122.368 119.914 0.329 0.000 2.686 444 V HA 0.394 4.514 4.120 0.000 0.000 0.306 444 V C -1.217 175.040 176.094 0.271 0.000 1.065 444 V CA -0.434 62.073 62.300 0.345 0.000 0.894 444 V CB 2.026 33.967 31.823 0.196 0.000 1.004 444 V HN 0.455 nan 8.190 nan 0.000 0.424 445 E N 5.260 125.602 120.200 0.237 0.000 2.293 445 E HA 0.490 4.840 4.350 0.000 0.000 0.270 445 E C -1.291 175.319 176.600 0.017 0.000 0.879 445 E CA -0.874 55.568 56.400 0.070 0.000 0.756 445 E CB 2.636 32.281 29.700 -0.092 0.000 1.208 445 E HN 0.652 nan 8.360 nan 0.000 0.428 446 L N 2.053 123.276 121.223 -0.000 0.000 2.410 446 L HA 0.035 4.376 4.340 0.000 0.000 0.273 446 L C 1.075 177.916 176.870 -0.048 0.000 1.144 446 L CA -0.493 54.341 54.840 -0.009 0.000 0.863 446 L CB 0.350 42.406 42.059 -0.005 0.000 1.140 446 L HN 0.825 nan 8.230 nan 0.000 0.463 447 C N 0.829 120.105 119.300 -0.040 0.000 2.419 447 C HA -0.093 4.367 4.460 0.000 0.000 0.283 447 C C 0.663 175.621 174.990 -0.054 0.000 1.373 447 C CA 0.321 59.301 59.018 -0.063 0.000 1.781 447 C CB -1.034 26.683 27.740 -0.039 0.000 1.886 447 C HN 0.702 nan 8.230 nan 0.000 0.520 448 D N -0.246 120.134 120.400 -0.034 0.000 2.481 448 D HA 0.152 4.792 4.640 0.000 0.000 0.246 448 D C 0.298 176.583 176.300 -0.024 0.000 1.109 448 D CA -0.338 53.646 54.000 -0.028 0.000 0.845 448 D CB 0.937 41.728 40.800 -0.015 0.000 1.160 448 D HN 0.247 nan 8.370 nan 0.000 0.534 449 K N 0.810 121.193 120.400 -0.028 0.000 2.152 449 K HA -0.093 4.227 4.320 0.000 0.000 0.206 449 K C 0.788 177.380 176.600 -0.014 0.000 1.048 449 K CA 0.908 57.182 56.287 -0.022 0.000 0.933 449 K CB 0.193 32.679 32.500 -0.023 0.000 0.721 449 K HN 0.224 nan 8.250 nan 0.000 0.447 450 N N 0.407 119.100 118.700 -0.012 0.000 2.268 450 N HA 0.078 4.818 4.740 0.000 0.000 0.204 450 N C -0.327 175.181 175.510 -0.003 0.000 1.124 450 N CA 0.046 53.091 53.050 -0.007 0.000 0.838 450 N CB 0.450 38.934 38.487 -0.005 0.000 0.994 450 N HN 0.097 nan 8.380 nan 0.000 0.489 451 A N 0.469 123.287 122.820 -0.002 0.000 2.498 451 A HA 0.269 4.589 4.320 0.000 0.000 0.239 451 A C 0.704 178.293 177.584 0.009 0.000 1.068 451 A CA 0.362 52.402 52.037 0.006 0.000 0.766 451 A CB 0.232 19.236 19.000 0.006 0.000 1.003 451 A HN 0.115 nan 8.150 nan 0.000 0.497 452 T N 0.734 115.302 114.554 0.023 0.000 2.912 452 T HA 0.498 4.848 4.350 0.000 0.000 0.288 452 T C -0.087 174.644 174.700 0.052 0.000 1.030 452 T CA -0.091 62.031 62.100 0.036 0.000 1.020 452 T CB 0.722 69.619 68.868 0.048 0.000 1.056 452 T HN 1.479 nan 8.240 nan 0.000 0.480 453 V N 3.349 123.302 119.914 0.064 0.000 2.644 453 V HA 0.282 4.402 4.120 0.000 0.000 0.305 453 V C -2.238 173.942 176.094 0.143 0.000 1.053 453 V CA -1.375 60.962 62.300 0.061 0.000 1.186 453 V CB -0.928 30.901 31.823 0.010 0.000 0.895 453 V HN 0.743 nan 8.190 nan 0.000 0.490 454 P HA 0.240 nan 4.420 nan 0.000 0.267 454 P C 0.054 177.509 177.300 0.258 0.000 1.200 454 P CA -0.279 62.926 63.100 0.175 0.000 0.772 454 P CB 0.385 32.166 31.700 0.135 0.000 0.855 455 L N 1.533 122.859 121.223 0.173 0.000 2.467 455 L HA 0.124 4.464 4.340 0.000 0.000 0.270 455 L C 0.455 177.434 176.870 0.181 0.000 1.205 455 L CA -0.567 54.372 54.840 0.164 0.000 0.828 455 L CB 0.276 42.401 42.059 0.111 0.000 1.101 455 L HN 0.116 nan 8.230 nan 0.000 0.479 456 V N 0.954 120.952 119.914 0.139 0.000 2.686 456 V HA -0.029 4.091 4.120 0.000 0.000 0.295 456 V C 0.219 176.321 176.094 0.013 0.000 1.055 456 V CA -0.287 62.057 62.300 0.073 0.000 1.050 456 V CB 1.304 33.069 31.823 -0.097 0.000 0.984 456 V HN 0.668 nan 8.190 nan 0.000 0.482 457 D N 6.956 127.339 120.400 -0.028 0.000 2.346 457 D HA 0.133 4.773 4.640 0.000 0.000 0.260 457 D C -1.223 175.030 176.300 -0.078 0.000 1.252 457 D CA -1.966 52.009 54.000 -0.041 0.000 0.895 457 D CB 1.473 42.236 40.800 -0.062 0.000 1.097 457 D HN 0.260 nan 8.370 nan 0.000 0.489 458 P HA -0.077 nan 4.420 nan 0.000 0.230 458 P C 1.134 178.534 177.300 0.167 0.000 1.158 458 P CA 0.362 63.540 63.100 0.130 0.000 0.769 458 P CB 0.356 32.213 31.700 0.262 0.000 0.807 459 S N 0.041 115.791 115.700 0.084 0.000 2.419 459 S HA -0.074 4.397 4.470 0.000 0.000 0.233 459 S C 1.756 176.451 174.600 0.158 0.000 1.016 459 S CA 0.858 59.121 58.200 0.105 0.000 0.974 459 S CB -0.383 62.836 63.200 0.030 0.000 0.786 459 S HN 0.142 nan 8.310 nan 0.000 0.492 460 R N 0.110 120.643 120.500 0.055 0.000 2.275 460 R HA 0.149 4.489 4.340 0.000 0.000 0.199 460 R C -0.347 176.040 176.300 0.146 0.000 0.989 460 R CA -0.030 56.142 56.100 0.119 0.000 1.016 460 R CB -0.830 29.471 30.300 0.002 0.000 0.918 460 R HN 0.396 nan 8.270 nan 0.000 0.473 461 Y N 0.813 121.187 120.300 0.123 0.000 2.717 461 Y HA 0.172 4.722 4.550 0.000 0.000 0.330 461 Y C 1.816 177.645 175.900 -0.118 0.000 1.217 461 Y CA 1.572 59.695 58.100 0.039 0.000 1.506 461 Y CB 0.235 38.745 38.460 0.082 0.000 1.268 461 Y HN 0.430 nan 8.280 nan 0.000 0.561 462 G N 1.605 110.395 108.800 -0.016 0.000 2.238 462 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 462 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 462 G C 0.475 175.087 174.900 -0.480 0.000 0.996 462 G CA 0.116 44.939 45.100 -0.463 0.000 0.632 462 G HN 0.547 nan 8.290 nan 0.000 0.503 463 F N 1.298 121.352 119.950 0.173 0.000 2.682 463 F HA 0.544 5.071 4.527 0.000 0.000 0.308 463 F C 1.665 177.646 175.800 0.303 0.000 1.093 463 F CA 0.975 59.138 58.000 0.271 0.000 1.244 463 F CB 1.106 40.269 39.000 0.272 0.000 1.052 463 F HN 0.806 nan 8.300 nan 0.000 0.573 464 G N 0.366 109.347 108.800 0.302 0.000 2.240 464 G HA2 0.025 3.985 3.960 0.000 0.000 0.199 464 G HA3 0.025 3.985 3.960 0.000 0.000 0.199 464 G C -1.190 173.782 174.900 0.120 0.000 1.342 464 G CA -1.134 44.080 45.100 0.190 0.000 1.145 464 G HN -0.117 nan 8.290 nan 0.000 0.477 465 I N 2.298 122.931 120.570 0.104 0.000 2.598 465 I HA 0.278 4.448 4.170 0.000 0.000 0.284 465 I C 1.130 177.343 176.117 0.159 0.000 1.140 465 I CA 0.018 61.381 61.300 0.105 0.000 1.420 465 I CB 0.628 38.717 38.000 0.150 0.000 1.387 465 I HN 0.403 nan 8.210 nan 0.000 0.553 466 L N 7.037 128.302 121.223 0.070 0.000 2.483 466 L HA 0.087 4.427 4.340 0.000 0.000 0.275 466 L C 0.233 177.337 176.870 0.391 0.000 1.220 466 L CA 0.186 55.055 54.840 0.048 0.000 0.833 466 L CB -0.041 41.877 42.059 -0.235 0.000 1.102 466 L HN 0.582 nan 8.230 nan 0.000 0.490 467 Q N 3.062 122.994 119.800 0.219 0.000 2.365 467 Q HA 0.432 4.772 4.340 0.000 0.000 0.269 467 Q C -2.387 173.597 176.000 -0.028 0.000 1.061 467 Q CA -2.037 53.800 55.803 0.057 0.000 0.816 467 Q CB 2.270 30.958 28.738 -0.082 0.000 1.325 467 Q HN 0.355 nan 8.270 nan 0.000 0.446 468 P HA -0.003 nan 4.420 nan 0.000 0.271 468 P C -0.380 176.773 177.300 -0.246 0.000 1.218 468 P CA 0.212 63.205 63.100 -0.178 0.000 0.780 468 P CB 1.107 32.514 31.700 -0.488 0.000 0.901 469 A N 3.366 126.132 122.820 -0.090 0.000 1.855 469 A HA 0.140 4.460 4.320 0.000 0.000 0.215 469 A C 1.294 178.806 177.584 -0.120 0.000 1.191 469 A CA 1.803 53.788 52.037 -0.086 0.000 0.613 469 A CB -1.201 17.786 19.000 -0.022 0.000 0.829 469 A HN 0.671 nan 8.150 nan 0.000 0.442 470 G N -1.450 107.287 108.800 -0.105 0.000 2.511 470 G HA2 0.477 4.437 3.960 0.000 0.000 0.318 470 G HA3 0.477 4.437 3.960 0.000 0.000 0.318 470 G C -1.341 173.467 174.900 -0.153 0.000 1.210 470 G CA -0.285 44.750 45.100 -0.107 0.000 0.969 470 G HN 0.115 nan 8.290 nan 0.000 0.484 471 D N -0.861 119.461 120.400 -0.130 0.000 2.377 471 D HA 0.272 4.912 4.640 0.000 0.000 0.245 471 D C -0.564 175.722 176.300 -0.023 0.000 1.196 471 D CA -0.265 53.656 54.000 -0.132 0.000 0.962 471 D CB 1.684 42.448 40.800 -0.060 0.000 1.127 471 D HN 0.100 nan 8.370 nan 0.000 0.471 472 L N 2.637 123.894 121.223 0.056 0.000 2.276 472 L HA 0.223 4.563 4.340 0.000 0.000 0.286 472 L C -0.603 176.318 176.870 0.085 0.000 1.024 472 L CA -0.490 54.411 54.840 0.102 0.000 0.826 472 L CB 0.911 43.078 42.059 0.180 0.000 1.211 472 L HN 0.141 nan 8.230 nan 0.000 0.422 473 E N 5.641 125.871 120.200 0.050 0.000 2.324 473 E HA 0.382 4.732 4.350 0.000 0.000 0.271 473 E C -0.465 176.165 176.600 0.050 0.000 1.028 473 E CA 0.064 56.491 56.400 0.045 0.000 0.890 473 E CB 0.959 30.673 29.700 0.022 0.000 1.004 473 E HN 0.571 nan 8.360 nan 0.000 0.431 474 I N -1.072 119.545 120.570 0.077 0.000 3.042 474 I HA 0.571 4.742 4.170 0.000 0.000 0.310 474 I C -0.339 175.857 176.117 0.132 0.000 1.117 474 I CA -1.213 60.144 61.300 0.096 0.000 1.003 474 I CB 1.787 39.862 38.000 0.126 0.000 1.228 474 I HN 0.318 nan 8.210 nan 0.000 0.443 475 R N 2.243 122.823 120.500 0.134 0.000 2.740 475 R HA 0.761 5.101 4.340 0.000 0.000 0.282 475 R C -1.869 174.746 176.300 0.524 0.000 0.969 475 R CA -0.683 55.538 56.100 0.201 0.000 0.918 475 R CB 1.699 31.972 30.300 -0.045 0.000 1.175 475 R HN 0.879 nan 8.270 nan 0.000 0.464 476 Y N -0.702 119.880 120.300 0.470 0.000 2.562 476 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 476 Y C -1.253 174.752 175.900 0.175 0.000 1.045 476 Y CA -1.319 57.002 58.100 0.368 0.000 1.028 476 Y CB 1.822 40.353 38.460 0.118 0.000 1.297 476 Y HN 0.959 nan 8.280 nan 0.000 0.463 477 R N 2.104 122.643 120.500 0.064 0.000 2.710 477 R HA 0.710 5.050 4.340 0.000 0.000 0.270 477 R C -1.531 174.793 176.300 0.041 0.000 1.021 477 R CA -1.084 54.910 56.100 -0.176 0.000 0.889 477 R CB 1.763 31.554 30.300 -0.848 0.000 1.243 477 R HN 0.848 nan 8.270 nan 0.000 0.464 478 I N -0.972 119.576 120.570 -0.037 0.000 2.754 478 I HA 0.337 4.507 4.170 0.000 0.000 0.285 478 I C 0.658 176.641 176.117 -0.223 0.000 1.166 478 I CA -0.416 60.755 61.300 -0.214 0.000 1.417 478 I CB 0.452 38.299 38.000 -0.255 0.000 1.382 478 I HN 0.597 nan 8.210 nan 0.000 0.588 479 R N 0.000 120.353 120.500 -0.244 0.000 2.786 479 R HA 0.000 4.340 4.340 0.000 0.000 0.208 479 R CA 0.000 55.998 56.100 -0.171 0.000 0.921 479 R CB 0.000 30.211 30.300 -0.149 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535