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 2j90_1_B DATA FIRST_RESID 12 DATA SEQUENCE HYEMGEELGS GQFAIVRKCR QXXXXKEYAA KFIKKRRLXS SRRGVSREEI DATA SEQUENCE EREVNILREI RHPNIITLHD IFENKTDVVL ILELVSGGEL FDFLAEKXSL DATA SEQUENCE TEDEATQFLK QILDGVHYLH SKRIAHFDLK PENIMLLDKN VPNPRIKLID DATA SEQUENCE FGIAHKIEAG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW SIGVITYILL DATA SEQUENCE SGASPFLGET KQETLTNISA VNYDFDEEYF SNTSELAKDF IRRLLVKDPK DATA SEQUENCE RRMXIAQSLE HSWIKAIRR 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.104 175.328 -0.373 0.000 0.993 12 H CA 0.000 55.940 56.048 -0.180 0.000 1.023 12 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 13 Y N 1.197 121.425 120.300 -0.120 0.000 2.361 13 Y HA 0.609 5.158 4.550 -0.002 0.000 0.337 13 Y C 0.225 176.109 175.900 -0.027 0.000 0.965 13 Y CA -0.183 57.881 58.100 -0.059 0.000 1.091 13 Y CB 1.768 40.173 38.460 -0.090 0.000 1.182 13 Y HN 0.525 nan 8.280 nan 0.000 0.450 14 E N 4.978 125.259 120.200 0.135 0.000 2.105 14 E HA 0.415 4.764 4.350 -0.002 0.000 0.285 14 E C -0.189 176.484 176.600 0.122 0.000 1.055 14 E CA -0.717 55.741 56.400 0.096 0.000 0.843 14 E CB 0.410 30.146 29.700 0.060 0.000 1.067 14 E HN 0.471 nan 8.360 nan 0.000 0.398 15 M N 1.798 121.464 119.600 0.110 0.000 2.226 15 M HA 0.547 5.026 4.480 -0.002 0.000 0.324 15 M C 0.983 177.332 176.300 0.081 0.000 1.112 15 M CA 0.032 55.402 55.300 0.116 0.000 1.176 15 M CB 1.086 33.756 32.600 0.117 0.000 1.430 15 M HN 0.687 nan 8.290 nan 0.000 0.462 16 G N 0.722 109.569 108.800 0.079 0.000 3.259 16 G HA2 0.492 4.451 3.960 -0.002 0.000 0.178 16 G HA3 0.492 4.451 3.960 -0.002 0.000 0.178 16 G C -0.965 173.960 174.900 0.042 0.000 1.129 16 G CA -0.565 44.568 45.100 0.055 0.000 0.816 16 G HN 0.714 nan 8.290 nan 0.000 0.634 17 E N 0.095 120.318 120.200 0.038 0.000 2.390 17 E HA 0.276 4.626 4.350 -0.002 0.000 0.261 17 E C -0.424 176.197 176.600 0.035 0.000 1.076 17 E CA -0.386 56.031 56.400 0.028 0.000 0.905 17 E CB 1.552 31.267 29.700 0.025 0.000 0.984 17 E HN 0.382 nan 8.360 nan 0.000 0.427 18 E N 2.424 122.638 120.200 0.023 0.000 2.257 18 E HA 0.030 4.379 4.350 -0.002 0.000 0.278 18 E C 0.169 176.791 176.600 0.035 0.000 1.049 18 E CA -0.177 56.240 56.400 0.027 0.000 0.876 18 E CB 0.594 30.299 29.700 0.008 0.000 1.035 18 E HN 0.640 nan 8.360 nan 0.000 0.419 19 L N 3.424 124.677 121.223 0.050 0.000 2.253 19 L HA 0.328 4.667 4.340 -0.002 0.000 0.205 19 L C 1.125 178.021 176.870 0.044 0.000 1.078 19 L CA 0.556 55.425 54.840 0.048 0.000 0.805 19 L CB 0.253 42.347 42.059 0.059 0.000 0.963 19 L HN 0.627 nan 8.230 nan 0.000 0.459 20 G N -1.042 107.788 108.800 0.050 0.000 2.506 20 G HA2 0.491 4.450 3.960 -0.002 0.000 0.292 20 G HA3 0.491 4.450 3.960 -0.002 0.000 0.292 20 G C -1.637 173.292 174.900 0.048 0.000 1.425 20 G CA 0.103 45.230 45.100 0.043 0.000 0.788 20 G HN 0.002 nan 8.290 nan 0.000 0.490 21 S N -1.479 114.242 115.700 0.036 0.000 2.550 21 S HA 0.915 5.384 4.470 -0.002 0.000 0.270 21 S C -0.107 174.504 174.600 0.018 0.000 1.145 21 S CA 0.026 58.247 58.200 0.034 0.000 0.852 21 S CB 1.724 64.936 63.200 0.021 0.000 1.119 21 S HN 2.073 nan 8.310 nan 0.000 0.465 22 G N -0.223 108.587 108.800 0.016 0.000 3.105 22 G HA2 0.485 4.444 3.960 -0.002 0.000 0.277 22 G HA3 0.485 4.444 3.960 -0.002 0.000 0.277 22 G C 0.153 175.007 174.900 -0.077 0.000 1.375 22 G CA -0.461 44.629 45.100 -0.018 0.000 0.962 22 G HN 0.778 nan 8.290 nan 0.000 0.541 23 Q N -1.403 118.294 119.800 -0.171 0.000 2.096 23 Q HA -0.122 4.217 4.340 -0.002 0.000 0.208 23 Q C 0.506 176.155 176.000 -0.584 0.000 0.993 23 Q CA 1.929 57.465 55.803 -0.445 0.000 0.862 23 Q CB -0.158 28.224 28.738 -0.592 0.000 0.915 23 Q HN 0.371 nan 8.270 nan 0.000 0.416 24 F N -1.164 118.808 119.950 0.036 0.000 2.835 24 F HA 0.528 5.054 4.527 -0.001 0.000 0.342 24 F C -0.269 175.567 175.800 0.058 0.000 1.202 24 F CA -0.287 57.739 58.000 0.042 0.000 1.240 24 F CB 1.085 40.108 39.000 0.038 0.000 1.005 24 F HN -0.007 nan 8.300 nan 0.000 0.507 25 A N 0.575 123.500 122.820 0.175 0.000 2.515 25 A HA 0.878 5.197 4.320 -0.002 0.000 0.298 25 A C -1.170 176.492 177.584 0.131 0.000 1.059 25 A CA -0.471 51.663 52.037 0.162 0.000 0.698 25 A CB 1.594 20.677 19.000 0.139 0.000 1.289 25 A HN 0.171 nan 8.150 nan 0.000 0.404 26 I N 1.537 122.208 120.570 0.169 0.000 2.582 26 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 26 I C -1.058 175.191 176.117 0.219 0.000 1.066 26 I CA -0.975 60.409 61.300 0.139 0.000 1.053 26 I CB 2.354 40.395 38.000 0.067 0.000 1.241 26 I HN 0.354 nan 8.210 nan 0.000 0.421 27 V N 6.468 126.480 119.914 0.163 0.000 2.448 27 V HA 0.527 4.646 4.120 -0.002 0.000 0.295 27 V C -0.201 175.989 176.094 0.159 0.000 1.025 27 V CA -0.610 61.798 62.300 0.180 0.000 0.859 27 V CB 1.726 33.623 31.823 0.122 0.000 0.988 27 V HN 0.670 nan 8.190 nan 0.000 0.431 28 R N 2.898 123.526 120.500 0.214 0.000 2.670 28 R HA 0.492 4.831 4.340 -0.002 0.000 0.289 28 R C -0.469 175.917 176.300 0.144 0.000 0.965 28 R CA -0.961 55.236 56.100 0.161 0.000 0.899 28 R CB 2.487 32.893 30.300 0.177 0.000 1.173 28 R HN 0.600 nan 8.270 nan 0.000 0.456 29 K N 2.116 122.579 120.400 0.104 0.000 2.382 29 K HA 0.172 4.491 4.320 -0.002 0.000 0.275 29 K C -0.486 176.183 176.600 0.114 0.000 1.009 29 K CA -0.073 56.271 56.287 0.095 0.000 0.970 29 K CB 0.399 32.940 32.500 0.067 0.000 0.934 29 K HN 0.798 nan 8.250 nan 0.000 0.479 30 C N -0.068 119.312 119.300 0.133 0.000 3.288 30 C HA 0.919 5.378 4.460 -0.002 0.000 0.318 30 C C -0.752 174.374 174.990 0.226 0.000 1.356 30 C CA -0.953 58.168 59.018 0.171 0.000 1.359 30 C CB 0.961 28.807 27.740 0.176 0.000 1.688 30 C HN 1.011 nan 8.230 nan 0.000 0.467 31 R N 0.000 120.651 120.500 0.251 0.000 2.686 31 R HA 0.941 5.280 4.340 -0.002 0.000 0.286 31 R C -0.123 176.360 176.300 0.304 0.000 0.969 31 R CA 0.435 56.685 56.100 0.250 0.000 0.898 31 R CB 0.245 30.619 30.300 0.123 0.000 1.183 31 R HN 2.143 nan 8.270 nan 0.000 0.456 38 E N 1.048 121.091 120.200 -0.262 0.000 2.331 38 E HA 0.676 5.025 4.350 -0.002 0.000 0.272 38 E C -0.709 175.614 176.600 -0.461 0.000 1.036 38 E CA -0.466 55.822 56.400 -0.187 0.000 0.864 38 E CB 0.781 30.419 29.700 -0.104 0.000 1.035 38 E HN 0.565 nan 8.360 nan 0.000 0.408 39 Y N -0.386 119.937 120.300 0.037 0.000 2.705 39 Y HA 0.557 5.106 4.550 -0.001 0.000 0.332 39 Y C -0.369 175.536 175.900 0.009 0.000 1.157 39 Y CA -1.107 56.997 58.100 0.007 0.000 1.091 39 Y CB 1.451 39.893 38.460 -0.029 0.000 1.301 39 Y HN 0.512 nan 8.280 nan 0.000 0.488 40 A N 0.572 123.510 122.820 0.196 0.000 2.318 40 A HA 0.821 5.140 4.320 -0.002 0.000 0.324 40 A C -1.087 176.532 177.584 0.058 0.000 1.170 40 A CA -0.460 51.647 52.037 0.116 0.000 0.810 40 A CB 0.278 19.342 19.000 0.107 0.000 1.198 40 A HN 0.821 nan 8.150 nan 0.000 0.484 41 A N 2.773 125.624 122.820 0.052 0.000 2.273 41 A HA 0.558 4.877 4.320 -0.002 0.000 0.320 41 A C -0.001 177.583 177.584 -0.000 0.000 1.358 41 A CA -0.518 51.488 52.037 -0.052 0.000 0.910 41 A CB 0.106 19.101 19.000 -0.009 0.000 1.159 41 A HN 0.755 nan 8.150 nan 0.000 0.526 42 K N 3.162 123.512 120.400 -0.084 0.000 2.262 42 K HA 0.464 4.783 4.320 -0.002 0.000 0.282 42 K C -1.575 174.968 176.600 -0.095 0.000 1.066 42 K CA -0.179 56.116 56.287 0.013 0.000 0.901 42 K CB 0.252 32.771 32.500 0.032 0.000 1.089 42 K HN 0.528 nan 8.250 nan 0.000 0.476 43 F N 5.954 125.930 119.950 0.044 0.000 2.371 43 F HA 0.360 4.886 4.527 -0.002 0.000 0.363 43 F C 0.130 175.967 175.800 0.061 0.000 1.122 43 F CA -0.720 57.308 58.000 0.046 0.000 1.129 43 F CB 0.796 39.819 39.000 0.039 0.000 1.173 43 F HN 0.265 nan 8.300 nan 0.000 0.489 44 I N 3.809 124.482 120.570 0.173 0.000 2.339 44 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 44 I C -0.150 176.044 176.117 0.130 0.000 0.994 44 I CA -0.865 60.522 61.300 0.144 0.000 1.191 44 I CB 1.596 39.649 38.000 0.089 0.000 1.343 44 I HN 0.447 nan 8.210 nan 0.000 0.458 45 K N 6.475 126.955 120.400 0.133 0.000 2.312 45 K HA 0.274 4.593 4.320 -0.002 0.000 0.287 45 K C -0.489 176.098 176.600 -0.021 0.000 1.062 45 K CA -0.456 55.875 56.287 0.073 0.000 0.934 45 K CB 0.641 33.197 32.500 0.092 0.000 1.027 45 K HN 0.410 nan 8.250 nan 0.000 0.478 46 K N 3.249 123.637 120.400 -0.020 0.000 2.270 46 K HA 0.149 4.468 4.320 -0.002 0.000 0.276 46 K C -0.086 176.454 176.600 -0.100 0.000 1.023 46 K CA -0.380 55.876 56.287 -0.052 0.000 0.955 46 K CB 0.848 33.337 32.500 -0.019 0.000 0.975 46 K HN 0.438 nan 8.250 nan 0.000 0.471 47 R N 2.022 122.445 120.500 -0.128 0.000 2.585 47 R HA -0.031 4.308 4.340 -0.002 0.000 0.275 47 R C 1.152 177.408 176.300 -0.072 0.000 1.018 47 R CA 0.130 56.153 56.100 -0.128 0.000 1.072 47 R CB 0.454 30.686 30.300 -0.113 0.000 0.953 47 R HN 0.478 nan 8.270 nan 0.000 0.419 48 R N 2.128 122.591 120.500 -0.062 0.000 2.127 48 R HA 0.143 4.482 4.340 -0.002 0.000 0.217 48 R C 0.492 176.774 176.300 -0.029 0.000 1.074 48 R CA 1.005 57.083 56.100 -0.036 0.000 0.991 48 R CB 0.021 30.305 30.300 -0.028 0.000 0.895 48 R HN 0.456 nan 8.270 nan 0.000 0.450 52 S N 1.606 117.292 115.700 -0.023 0.000 2.560 52 S HA 0.539 5.008 4.470 -0.002 0.000 0.284 52 S C 1.292 175.871 174.600 -0.035 0.000 1.327 52 S CA 0.606 58.789 58.200 -0.028 0.000 1.055 52 S CB 1.129 64.304 63.200 -0.042 0.000 0.868 52 S HN 0.868 nan 8.310 nan 0.000 0.506 53 R N 3.487 123.978 120.500 -0.016 0.000 2.317 53 R HA 0.306 4.645 4.340 -0.002 0.000 0.208 53 R C 0.978 177.269 176.300 -0.015 0.000 0.914 53 R CA 0.507 56.611 56.100 0.007 0.000 1.060 53 R CB -0.457 29.872 30.300 0.049 0.000 1.015 53 R HN 0.735 nan 8.270 nan 0.000 0.498 54 R N 0.084 120.526 120.500 -0.096 0.000 2.229 54 R HA 0.489 4.828 4.340 -0.002 0.000 0.332 54 R C -0.197 175.789 176.300 -0.523 0.000 0.989 54 R CA 0.717 56.695 56.100 -0.204 0.000 0.842 54 R CB 0.728 31.006 30.300 -0.038 0.000 1.119 54 R HN 0.601 nan 8.270 nan 0.000 0.456 55 G N 1.357 109.341 108.800 -1.360 0.000 2.592 55 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.684 55 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.684 55 G C -1.439 172.981 174.900 -0.800 0.000 1.291 55 G CA -0.598 43.860 45.100 -1.070 0.000 0.891 55 G HN 0.504 nan 8.290 nan 0.000 0.544 56 V N 1.095 120.785 119.914 -0.372 0.000 2.435 56 V HA 0.656 4.775 4.120 -0.002 0.000 0.290 56 V C 1.210 177.248 176.094 -0.093 0.000 1.030 56 V CA 0.123 62.335 62.300 -0.146 0.000 0.881 56 V CB 1.313 33.128 31.823 -0.013 0.000 0.983 56 V HN 1.725 nan 8.190 nan 0.000 0.445 57 S N 3.991 119.656 115.700 -0.059 0.000 2.573 57 S HA 0.060 4.529 4.470 -0.002 0.000 0.277 57 S C 1.416 176.003 174.600 -0.022 0.000 1.346 57 S CA 0.407 58.585 58.200 -0.037 0.000 1.034 57 S CB 1.177 64.367 63.200 -0.018 0.000 0.879 57 S HN 0.704 nan 8.310 nan 0.000 0.528 58 R N 1.297 121.785 120.500 -0.020 0.000 2.103 58 R HA -0.156 4.183 4.340 -0.002 0.000 0.242 58 R C 2.233 178.526 176.300 -0.011 0.000 1.142 58 R CA 2.299 58.390 56.100 -0.015 0.000 0.960 58 R CB -1.919 28.373 30.300 -0.014 0.000 0.858 58 R HN 0.970 nan 8.270 nan 0.000 0.439 59 E N -0.374 119.822 120.200 -0.007 0.000 2.077 59 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 59 E C 2.125 178.721 176.600 -0.006 0.000 0.989 59 E CA 1.728 58.126 56.400 -0.003 0.000 0.800 59 E CB -0.113 29.592 29.700 0.008 0.000 0.746 59 E HN 0.585 nan 8.360 nan 0.000 0.452 60 E N 0.060 120.260 120.200 -0.000 0.000 2.106 60 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 60 E C 2.006 178.601 176.600 -0.008 0.000 0.984 60 E CA 1.100 57.498 56.400 -0.002 0.000 0.806 60 E CB -0.258 29.455 29.700 0.021 0.000 0.750 60 E HN 0.465 nan 8.360 nan 0.000 0.458 61 I N 0.515 121.082 120.570 -0.004 0.000 2.202 61 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 61 I C 2.645 178.753 176.117 -0.016 0.000 1.091 61 I CA 1.413 62.711 61.300 -0.003 0.000 1.368 61 I CB -0.380 37.619 38.000 -0.002 0.000 1.058 61 I HN 0.237 nan 8.210 nan 0.000 0.410 62 E N 0.598 120.785 120.200 -0.021 0.000 2.085 62 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 62 E C 2.279 178.858 176.600 -0.034 0.000 0.994 62 E CA 1.139 57.523 56.400 -0.028 0.000 0.801 62 E CB -0.207 29.478 29.700 -0.024 0.000 0.743 62 E HN 0.338 nan 8.360 nan 0.000 0.453 63 R N 1.258 121.734 120.500 -0.039 0.000 2.083 63 R HA -0.235 4.104 4.340 -0.002 0.000 0.237 63 R C 2.254 178.519 176.300 -0.059 0.000 1.137 63 R CA 1.964 58.028 56.100 -0.061 0.000 0.951 63 R CB -0.159 30.078 30.300 -0.104 0.000 0.851 63 R HN 0.177 nan 8.270 nan 0.000 0.434 64 E N -0.246 119.929 120.200 -0.041 0.000 2.051 64 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 64 E C 1.927 178.512 176.600 -0.026 0.000 0.991 64 E CA 1.615 58.009 56.400 -0.010 0.000 0.799 64 E CB 0.080 29.793 29.700 0.021 0.000 0.748 64 E HN 0.240 nan 8.360 nan 0.000 0.449 65 V N 1.904 121.797 119.914 -0.035 0.000 2.295 65 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 65 V C 2.086 178.141 176.094 -0.065 0.000 1.049 65 V CA 1.964 64.234 62.300 -0.052 0.000 1.024 65 V CB -0.693 31.100 31.823 -0.049 0.000 0.648 65 V HN 0.335 nan 8.190 nan 0.000 0.447 66 N N 0.097 118.764 118.700 -0.055 0.000 2.149 66 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 66 N C 1.756 177.227 175.510 -0.064 0.000 1.019 66 N CA 1.524 54.541 53.050 -0.055 0.000 0.857 66 N CB -0.336 38.126 38.487 -0.042 0.000 0.997 66 N HN 0.442 nan 8.380 nan 0.000 0.426 67 I N 0.837 121.366 120.570 -0.069 0.000 2.142 67 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 67 I C 2.072 178.088 176.117 -0.167 0.000 1.078 67 I CA 0.845 62.091 61.300 -0.091 0.000 1.343 67 I CB -0.235 37.733 38.000 -0.054 0.000 1.046 67 I HN 0.063 nan 8.210 nan 0.000 0.405 68 L N 0.143 121.248 121.223 -0.196 0.000 2.042 68 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 68 L C 2.760 179.532 176.870 -0.163 0.000 1.076 68 L CA 1.433 56.130 54.840 -0.238 0.000 0.749 68 L CB -0.585 41.370 42.059 -0.174 0.000 0.893 68 L HN 0.194 nan 8.230 nan 0.000 0.432 69 R N 0.181 120.611 120.500 -0.118 0.000 2.120 69 R HA -0.196 4.144 4.340 -0.002 0.000 0.234 69 R C 2.075 178.333 176.300 -0.070 0.000 1.123 69 R CA 1.711 57.754 56.100 -0.095 0.000 0.975 69 R CB -0.200 30.054 30.300 -0.078 0.000 0.866 69 R HN 0.593 nan 8.270 nan 0.000 0.446 70 E N 0.297 120.463 120.200 -0.056 0.000 2.442 70 E HA 0.020 4.369 4.350 -0.002 0.000 0.195 70 E C 0.260 176.886 176.600 0.043 0.000 1.030 70 E CA 0.145 56.535 56.400 -0.016 0.000 0.869 70 E CB 0.170 29.857 29.700 -0.021 0.000 0.857 70 E HN 0.194 nan 8.360 nan 0.000 0.505 71 I N 1.911 122.493 120.570 0.021 0.000 2.396 71 I HA 0.329 4.498 4.170 -0.002 0.000 0.289 71 I C 0.249 176.391 176.117 0.041 0.000 1.056 71 I CA -0.036 61.347 61.300 0.138 0.000 1.365 71 I CB 1.158 39.152 38.000 -0.010 0.000 1.407 71 I HN 0.166 nan 8.210 nan 0.000 0.509 72 R N 5.972 126.504 120.500 0.053 0.000 2.467 72 R HA 0.519 4.858 4.340 -0.002 0.000 0.299 72 R C -1.314 174.793 176.300 -0.322 0.000 1.120 72 R CA -0.639 55.405 56.100 -0.094 0.000 0.940 72 R CB 0.892 31.180 30.300 -0.021 0.000 1.161 72 R HN 0.789 nan 8.270 nan 0.000 0.506 73 H N 3.434 122.244 119.070 -0.432 0.000 3.085 73 H HA 0.351 4.906 4.556 -0.001 0.000 0.356 73 H C -2.439 172.760 175.328 -0.216 0.000 1.178 73 H CA -1.636 54.117 56.048 -0.491 0.000 1.214 73 H CB 3.032 32.268 29.762 -0.876 0.000 1.881 73 H HN 0.280 nan 8.280 nan 0.000 0.538 74 P HA -0.048 nan 4.420 nan 0.000 0.219 74 P C 0.179 177.480 177.300 0.002 0.000 1.146 74 P CA 1.318 64.289 63.100 -0.216 0.000 0.808 74 P CB 0.264 31.796 31.700 -0.281 0.000 0.779 75 N N -1.241 117.599 118.700 0.233 0.000 2.268 75 N HA 0.195 4.934 4.740 -0.002 0.000 0.204 75 N C -0.035 175.599 175.510 0.206 0.000 1.124 75 N CA -0.059 53.129 53.050 0.230 0.000 0.838 75 N CB 0.161 38.807 38.487 0.264 0.000 0.994 75 N HN 0.151 nan 8.380 nan 0.000 0.489 76 I N 1.429 122.111 120.570 0.187 0.000 2.582 76 I HA 0.337 4.506 4.170 -0.002 0.000 0.292 76 I C 0.054 176.244 176.117 0.122 0.000 1.066 76 I CA -1.330 60.082 61.300 0.187 0.000 1.053 76 I CB 2.103 40.200 38.000 0.162 0.000 1.241 76 I HN -0.036 nan 8.210 nan 0.000 0.421 77 I N 2.067 122.733 120.570 0.160 0.000 2.813 77 I HA 0.233 4.402 4.170 -0.002 0.000 0.287 77 I C 0.528 176.668 176.117 0.038 0.000 1.196 77 I CA 0.048 61.419 61.300 0.118 0.000 1.421 77 I CB 0.472 38.568 38.000 0.159 0.000 1.365 77 I HN 0.638 nan 8.210 nan 0.000 0.591 78 T N 4.243 118.823 114.554 0.043 0.000 2.943 78 T HA 0.607 4.956 4.350 -0.002 0.000 0.284 78 T C -0.509 174.136 174.700 -0.090 0.000 1.015 78 T CA -0.918 61.140 62.100 -0.070 0.000 1.042 78 T CB 1.907 70.703 68.868 -0.119 0.000 1.055 78 T HN 0.616 nan 8.240 nan 0.000 0.500 79 L N 1.724 122.817 121.223 -0.216 0.000 2.282 79 L HA 0.437 4.776 4.340 -0.002 0.000 0.288 79 L C 0.425 177.093 176.870 -0.336 0.000 1.033 79 L CA -0.156 54.577 54.840 -0.178 0.000 0.807 79 L CB 0.604 42.577 42.059 -0.143 0.000 1.209 79 L HN 0.787 nan 8.230 nan 0.000 0.423 80 H N 1.993 121.013 119.070 -0.083 0.000 2.788 80 H HA 0.352 4.907 4.556 -0.002 0.000 0.262 80 H C -0.529 174.716 175.328 -0.138 0.000 0.968 80 H CA -0.031 55.951 56.048 -0.109 0.000 1.218 80 H CB 1.272 30.937 29.762 -0.161 0.000 1.443 80 H HN 0.589 nan 8.280 nan 0.000 0.478 81 D N -0.269 120.089 120.400 -0.071 0.000 2.622 81 D HA 0.379 5.018 4.640 -0.002 0.000 0.255 81 D C -1.148 175.047 176.300 -0.175 0.000 1.246 81 D CA -0.460 53.462 54.000 -0.131 0.000 0.795 81 D CB 2.212 42.976 40.800 -0.059 0.000 1.369 81 D HN -0.081 nan 8.370 nan 0.000 0.425 82 I N 1.280 121.663 120.570 -0.313 0.000 2.647 82 I HA 0.537 4.706 4.170 -0.002 0.000 0.295 82 I C -0.925 174.884 176.117 -0.513 0.000 1.078 82 I CA -0.752 60.390 61.300 -0.262 0.000 1.048 82 I CB 1.836 39.725 38.000 -0.185 0.000 1.239 82 I HN 0.197 nan 8.210 nan 0.000 0.421 83 F N 2.637 122.535 119.950 -0.088 0.000 2.599 83 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 83 F C -0.168 175.600 175.800 -0.054 0.000 1.076 83 F CA -0.594 57.372 58.000 -0.056 0.000 0.937 83 F CB 2.200 41.168 39.000 -0.054 0.000 1.282 83 F HN 0.374 nan 8.300 nan 0.000 0.460 84 E N 1.455 121.751 120.200 0.160 0.000 2.356 84 E HA 0.504 4.853 4.350 -0.002 0.000 0.275 84 E C -1.776 174.880 176.600 0.094 0.000 0.904 84 E CA -0.696 55.758 56.400 0.089 0.000 0.757 84 E CB 2.485 32.207 29.700 0.037 0.000 1.232 84 E HN 0.783 nan 8.360 nan 0.000 0.442 85 N N 0.740 119.485 118.700 0.076 0.000 3.278 85 N HA 0.339 5.078 4.740 -0.002 0.000 0.307 85 N C 0.375 175.914 175.510 0.047 0.000 1.551 85 N CA -0.039 53.050 53.050 0.065 0.000 0.794 85 N CB 0.237 38.769 38.487 0.075 0.000 1.770 85 N HN 0.352 nan 8.380 nan 0.000 0.612 86 K N -1.084 119.340 120.400 0.039 0.000 2.209 86 K HA -0.060 4.260 4.320 -0.002 0.000 0.204 86 K C 1.735 178.351 176.600 0.026 0.000 1.048 86 K CA 2.368 58.671 56.287 0.027 0.000 0.940 86 K CB -1.663 30.850 32.500 0.022 0.000 0.729 86 K HN 0.804 nan 8.250 nan 0.000 0.451 87 T N -3.280 111.298 114.554 0.040 0.000 3.038 87 T HA 0.140 4.489 4.350 -0.002 0.000 0.244 87 T C 0.244 174.979 174.700 0.058 0.000 1.016 87 T CA 0.206 62.330 62.100 0.041 0.000 1.098 87 T CB 0.313 69.209 68.868 0.046 0.000 0.954 87 T HN 0.395 nan 8.240 nan 0.000 0.469 88 D N 0.608 121.059 120.400 0.085 0.000 2.601 88 D HA 0.565 5.204 4.640 -0.002 0.000 0.230 88 D C -1.414 174.936 176.300 0.083 0.000 1.106 88 D CA -0.456 53.613 54.000 0.115 0.000 0.873 88 D CB 3.312 44.244 40.800 0.221 0.000 1.515 88 D HN 0.028 nan 8.370 nan 0.000 0.468 89 V N 1.590 121.540 119.914 0.060 0.000 2.417 89 V HA 0.290 4.409 4.120 -0.002 0.000 0.291 89 V C -0.078 175.994 176.094 -0.038 0.000 1.024 89 V CA -0.655 61.658 62.300 0.021 0.000 0.861 89 V CB 1.831 33.659 31.823 0.009 0.000 0.985 89 V HN 0.297 nan 8.190 nan 0.000 0.436 90 V N 6.741 126.599 119.914 -0.093 0.000 2.357 90 V HA 0.469 4.588 4.120 -0.002 0.000 0.284 90 V C -0.194 175.808 176.094 -0.153 0.000 1.018 90 V CA -0.519 61.602 62.300 -0.299 0.000 0.841 90 V CB 1.463 32.961 31.823 -0.542 0.000 0.991 90 V HN 0.617 nan 8.190 nan 0.000 0.437 91 L N 5.582 126.705 121.223 -0.167 0.000 2.282 91 L HA 0.540 4.879 4.340 -0.002 0.000 0.288 91 L C -0.472 176.315 176.870 -0.137 0.000 1.033 91 L CA -0.623 54.153 54.840 -0.107 0.000 0.807 91 L CB 1.409 43.432 42.059 -0.061 0.000 1.209 91 L HN 0.401 nan 8.230 nan 0.000 0.423 92 I N 5.288 125.770 120.570 -0.146 0.000 2.301 92 I HA 0.356 4.526 4.170 -0.002 0.000 0.292 92 I C 0.109 176.186 176.117 -0.067 0.000 1.046 92 I CA 0.005 61.174 61.300 -0.217 0.000 1.282 92 I CB 0.604 38.326 38.000 -0.464 0.000 1.409 92 I HN 0.490 nan 8.210 nan 0.000 0.484 93 L N 4.387 125.633 121.223 0.039 0.000 2.303 93 L HA 0.462 4.801 4.340 -0.002 0.000 0.266 93 L C 0.654 177.698 176.870 0.290 0.000 1.011 93 L CA -0.971 53.959 54.840 0.149 0.000 0.818 93 L CB 1.773 43.894 42.059 0.103 0.000 1.326 93 L HN 0.505 nan 8.230 nan 0.000 0.435 94 E N 1.465 121.857 120.200 0.321 0.000 2.480 94 E HA 0.024 4.373 4.350 -0.002 0.000 0.258 94 E C -0.927 175.766 176.600 0.155 0.000 0.984 94 E CA -0.523 56.041 56.400 0.274 0.000 0.930 94 E CB 0.861 30.697 29.700 0.227 0.000 0.936 94 E HN 0.283 nan 8.360 nan 0.000 0.466 95 L N 6.370 127.644 121.223 0.084 0.000 2.360 95 L HA 0.158 4.497 4.340 -0.002 0.000 0.276 95 L C -0.722 176.165 176.870 0.027 0.000 1.121 95 L CA -0.197 54.669 54.840 0.043 0.000 0.845 95 L CB 1.130 43.181 42.059 -0.015 0.000 1.143 95 L HN 0.356 nan 8.230 nan 0.000 0.452 96 V N 2.191 122.128 119.914 0.039 0.000 2.417 96 V HA 0.645 4.764 4.120 -0.002 0.000 0.291 96 V C 0.234 176.337 176.094 0.015 0.000 1.024 96 V CA -0.018 62.298 62.300 0.026 0.000 0.861 96 V CB 1.336 33.184 31.823 0.041 0.000 0.985 96 V HN 0.828 nan 8.190 nan 0.000 0.436 97 S N 2.952 118.651 115.700 -0.002 0.000 2.666 97 S HA 0.304 4.773 4.470 -0.002 0.000 0.239 97 S C 1.484 176.076 174.600 -0.012 0.000 1.031 97 S CA 0.386 58.584 58.200 -0.004 0.000 1.015 97 S CB 1.070 64.264 63.200 -0.010 0.000 0.981 97 S HN 1.131 nan 8.310 nan 0.000 0.547 98 G N 1.372 110.154 108.800 -0.029 0.000 3.042 98 G HA2 0.494 4.453 3.960 -0.002 0.000 0.212 98 G HA3 0.494 4.453 3.960 -0.002 0.000 0.212 98 G C 0.825 175.705 174.900 -0.033 0.000 1.166 98 G CA 0.160 45.223 45.100 -0.062 0.000 0.767 98 G HN 0.756 nan 8.290 nan 0.000 0.546 99 G N 0.164 108.964 108.800 0.000 0.000 2.693 99 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.226 99 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.226 99 G C -0.305 174.611 174.900 0.026 0.000 1.354 99 G CA -0.433 44.681 45.100 0.025 0.000 0.873 99 G HN 0.467 nan 8.290 nan 0.000 0.562 100 E N -0.204 120.023 120.200 0.045 0.000 2.373 100 E HA 0.320 4.670 4.350 -0.002 0.000 0.267 100 E C 1.510 178.164 176.600 0.090 0.000 1.032 100 E CA -0.296 56.133 56.400 0.048 0.000 0.889 100 E CB 1.327 31.051 29.700 0.040 0.000 0.984 100 E HN 0.569 nan 8.360 nan 0.000 0.425 101 L N 3.419 124.698 121.223 0.092 0.000 2.013 101 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 101 L C 1.619 178.630 176.870 0.236 0.000 1.073 101 L CA 1.847 56.758 54.840 0.119 0.000 0.753 101 L CB -0.416 41.724 42.059 0.134 0.000 0.890 101 L HN 0.695 nan 8.230 nan 0.000 0.432 102 F N -0.481 119.456 119.950 -0.021 0.000 2.216 102 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 102 F C 2.186 177.980 175.800 -0.010 0.000 1.085 102 F CA 0.629 58.616 58.000 -0.022 0.000 1.326 102 F CB -0.211 38.784 39.000 -0.008 0.000 1.027 102 F HN 0.222 nan 8.300 nan 0.000 0.497 103 D N 0.124 120.643 120.400 0.199 0.000 2.097 103 D HA -0.196 4.444 4.640 -0.002 0.000 0.197 103 D C 1.895 178.254 176.300 0.099 0.000 0.984 103 D CA 1.049 55.121 54.000 0.120 0.000 0.826 103 D CB -0.703 40.162 40.800 0.109 0.000 0.973 103 D HN 0.193 nan 8.370 nan 0.000 0.460 104 F N 1.562 121.494 119.950 -0.029 0.000 2.126 104 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 104 F C 2.065 177.806 175.800 -0.097 0.000 1.096 104 F CA 1.195 59.156 58.000 -0.065 0.000 1.255 104 F CB -0.328 38.613 39.000 -0.098 0.000 0.997 104 F HN -0.110 nan 8.300 nan 0.000 0.479 105 L N -0.384 120.709 121.223 -0.215 0.000 2.217 105 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 105 L C 2.725 179.438 176.870 -0.260 0.000 1.107 105 L CA 0.881 55.520 54.840 -0.335 0.000 0.783 105 L CB -1.176 40.702 42.059 -0.302 0.000 0.919 105 L HN 0.237 nan 8.230 nan 0.000 0.442 106 A N 0.964 123.684 122.820 -0.166 0.000 1.898 106 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 106 A C 2.203 179.717 177.584 -0.116 0.000 1.181 106 A CA 1.521 53.489 52.037 -0.114 0.000 0.620 106 A CB -0.427 18.547 19.000 -0.044 0.000 0.819 106 A HN 0.603 nan 8.150 nan 0.000 0.442 107 E N -0.178 119.944 120.200 -0.131 0.000 2.418 107 E HA 0.083 4.432 4.350 -0.002 0.000 0.197 107 E C 1.120 177.618 176.600 -0.170 0.000 1.026 107 E CA 0.744 57.073 56.400 -0.119 0.000 0.862 107 E CB -0.588 29.063 29.700 -0.080 0.000 0.799 107 E HN 0.482 nan 8.360 nan 0.000 0.518 111 L N 1.796 122.982 121.223 -0.061 0.000 2.476 111 L HA 0.712 5.051 4.340 -0.002 0.000 0.269 111 L C 0.094 176.952 176.870 -0.020 0.000 0.965 111 L CA 0.243 55.058 54.840 -0.042 0.000 0.845 111 L CB 1.933 43.956 42.059 -0.061 0.000 1.259 111 L HN 1.165 nan 8.230 nan 0.000 0.403 112 T N -0.272 114.280 114.554 -0.002 0.000 2.860 112 T HA 0.218 4.567 4.350 -0.002 0.000 0.299 112 T C 0.852 175.569 174.700 0.028 0.000 1.045 112 T CA -0.033 62.071 62.100 0.007 0.000 1.071 112 T CB 0.944 69.812 68.868 0.001 0.000 0.985 112 T HN 0.767 nan 8.240 nan 0.000 0.537 113 E N 0.352 120.584 120.200 0.053 0.000 2.110 113 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 113 E C 1.445 178.063 176.600 0.030 0.000 0.988 113 E CA 1.289 57.761 56.400 0.119 0.000 0.804 113 E CB -0.005 29.821 29.700 0.210 0.000 0.745 113 E HN 0.672 nan 8.360 nan 0.000 0.458 114 D N -0.077 120.313 120.400 -0.017 0.000 2.117 114 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 114 D C 2.062 178.297 176.300 -0.108 0.000 0.987 114 D CA 1.603 55.545 54.000 -0.097 0.000 0.829 114 D CB -0.262 40.495 40.800 -0.071 0.000 0.961 114 D HN 0.409 nan 8.370 nan 0.000 0.460 115 E N 1.238 121.411 120.200 -0.045 0.000 2.110 115 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 115 E C 2.113 178.749 176.600 0.060 0.000 0.988 115 E CA 1.452 57.845 56.400 -0.012 0.000 0.804 115 E CB -0.809 28.925 29.700 0.057 0.000 0.745 115 E HN 0.323 nan 8.360 nan 0.000 0.458 116 A N 1.157 124.019 122.820 0.070 0.000 1.933 116 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 116 A C 2.786 180.374 177.584 0.008 0.000 1.175 116 A CA 2.929 55.035 52.037 0.114 0.000 0.628 116 A CB -1.022 18.040 19.000 0.103 0.000 0.814 116 A HN 0.720 nan 8.150 nan 0.000 0.444 117 T N -3.167 111.259 114.554 -0.213 0.000 2.951 117 T HA 0.030 4.379 4.350 -0.002 0.000 0.268 117 T C 2.082 176.614 174.700 -0.280 0.000 1.073 117 T CA 1.825 63.666 62.100 -0.433 0.000 1.134 117 T CB -0.666 67.731 68.868 -0.785 0.000 0.884 117 T HN 0.655 nan 8.240 nan 0.000 0.479 118 Q N 0.641 120.293 119.800 -0.248 0.000 2.084 118 Q HA 0.069 4.408 4.340 -0.002 0.000 0.202 118 Q C 2.033 177.848 176.000 -0.308 0.000 0.978 118 Q CA 1.722 57.337 55.803 -0.313 0.000 0.844 118 Q CB -1.371 27.113 28.738 -0.423 0.000 0.898 118 Q HN 0.774 nan 8.270 nan 0.000 0.426 119 F N -0.086 119.843 119.950 -0.035 0.000 2.163 119 F HA 0.047 4.574 4.527 -0.002 0.000 0.297 119 F C 2.121 177.927 175.800 0.010 0.000 1.094 119 F CA 0.961 58.967 58.000 0.011 0.000 1.290 119 F CB -0.473 38.561 39.000 0.057 0.000 1.017 119 F HN 0.305 nan 8.300 nan 0.000 0.483 120 L N 0.758 122.072 121.223 0.152 0.000 2.079 120 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 120 L C 2.345 179.236 176.870 0.036 0.000 1.081 120 L CA 1.777 56.671 54.840 0.090 0.000 0.752 120 L CB -0.811 41.257 42.059 0.015 0.000 0.896 120 L HN -0.029 nan 8.230 nan 0.000 0.433 121 K N -0.274 120.101 120.400 -0.043 0.000 2.103 121 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 121 K C 2.061 178.671 176.600 0.017 0.000 1.048 121 K CA 1.830 58.092 56.287 -0.041 0.000 0.930 121 K CB -0.287 32.153 32.500 -0.099 0.000 0.716 121 K HN 0.588 nan 8.250 nan 0.000 0.444 122 Q N -0.285 119.537 119.800 0.037 0.000 2.119 122 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 122 Q C 2.194 178.254 176.000 0.100 0.000 0.972 122 Q CA 1.641 57.491 55.803 0.079 0.000 0.847 122 Q CB -0.161 28.634 28.738 0.095 0.000 0.903 122 Q HN 0.362 nan 8.270 nan 0.000 0.433 123 I N 0.762 121.393 120.570 0.101 0.000 2.179 123 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 123 I C 2.214 178.367 176.117 0.059 0.000 1.088 123 I CA 1.160 62.510 61.300 0.082 0.000 1.357 123 I CB -0.304 37.755 38.000 0.098 0.000 1.051 123 I HN 0.197 nan 8.210 nan 0.000 0.409 124 L N 0.236 121.504 121.223 0.075 0.000 2.079 124 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 124 L C 2.165 179.076 176.870 0.068 0.000 1.081 124 L CA 1.223 56.109 54.840 0.077 0.000 0.752 124 L CB -0.784 41.337 42.059 0.104 0.000 0.896 124 L HN 0.296 nan 8.230 nan 0.000 0.433 125 D N 0.167 120.609 120.400 0.071 0.000 2.117 125 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 125 D C 2.145 178.434 176.300 -0.018 0.000 0.987 125 D CA 1.564 55.622 54.000 0.097 0.000 0.829 125 D CB -0.367 40.534 40.800 0.169 0.000 0.961 125 D HN 0.340 nan 8.370 nan 0.000 0.460 126 G N 0.716 109.482 108.800 -0.057 0.000 2.418 126 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 126 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 126 G C 1.855 176.702 174.900 -0.088 0.000 1.158 126 G CA 0.696 45.674 45.100 -0.203 0.000 0.771 126 G HN 0.238 nan 8.290 nan 0.000 0.545 127 V N 0.451 120.325 119.914 -0.067 0.000 2.453 127 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 127 V C 2.446 178.386 176.094 -0.257 0.000 1.048 127 V CA 1.843 64.028 62.300 -0.192 0.000 1.049 127 V CB -0.603 31.070 31.823 -0.249 0.000 0.672 127 V HN 0.558 nan 8.190 nan 0.000 0.457 128 H N -0.773 118.198 119.070 -0.164 0.000 2.352 128 H HA -0.268 4.287 4.556 -0.001 0.000 0.299 128 H C 2.307 177.630 175.328 -0.008 0.000 1.097 128 H CA 2.581 58.589 56.048 -0.066 0.000 1.311 128 H CB -0.149 29.619 29.762 0.009 0.000 1.377 128 H HN 0.538 nan 8.280 nan 0.000 0.504 129 Y N 1.191 121.441 120.300 -0.084 0.000 2.145 129 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 129 Y C 2.726 178.580 175.900 -0.077 0.000 1.145 129 Y CA 1.642 59.681 58.100 -0.102 0.000 1.148 129 Y CB -0.602 37.690 38.460 -0.280 0.000 0.981 129 Y HN 0.101 nan 8.280 nan 0.000 0.507 130 L N -0.596 120.636 121.223 0.015 0.000 2.012 130 L HA -0.325 4.014 4.340 -0.002 0.000 0.210 130 L C 2.490 179.380 176.870 0.034 0.000 1.073 130 L CA 2.040 56.905 54.840 0.042 0.000 0.748 130 L CB -0.902 41.280 42.059 0.205 0.000 0.891 130 L HN 0.405 nan 8.230 nan 0.000 0.431 131 H N -1.014 117.974 119.070 -0.136 0.000 2.423 131 H HA -0.122 4.433 4.556 -0.001 0.000 0.297 131 H C 2.555 177.755 175.328 -0.214 0.000 1.075 131 H CA 1.046 57.003 56.048 -0.153 0.000 1.342 131 H CB 0.136 29.825 29.762 -0.121 0.000 1.395 131 H HN 0.443 nan 8.280 nan 0.000 0.530 132 S N 1.164 116.746 115.700 -0.196 0.000 2.419 132 S HA -0.125 4.344 4.470 -0.002 0.000 0.235 132 S C 1.629 176.106 174.600 -0.205 0.000 1.019 132 S CA 1.047 59.102 58.200 -0.243 0.000 0.982 132 S CB -0.083 62.930 63.200 -0.312 0.000 0.789 132 S HN 0.347 nan 8.310 nan 0.000 0.490 133 K N 0.397 120.656 120.400 -0.236 0.000 2.410 133 K HA 0.290 4.609 4.320 -0.002 0.000 0.200 133 K C -0.080 176.456 176.600 -0.107 0.000 1.023 133 K CA -0.288 55.885 56.287 -0.190 0.000 1.149 133 K CB 0.162 32.504 32.500 -0.263 0.000 0.859 133 K HN 0.164 nan 8.250 nan 0.000 0.514 134 R N 0.520 120.965 120.500 -0.093 0.000 3.651 134 R HA -0.173 4.166 4.340 -0.002 0.000 0.292 134 R C -0.639 175.623 176.300 -0.063 0.000 1.161 134 R CA 0.722 56.773 56.100 -0.082 0.000 0.787 134 R CB -2.290 27.974 30.300 -0.060 0.000 1.249 134 R HN 0.256 nan 8.270 nan 0.000 0.476 135 I N 0.808 121.356 120.570 -0.038 0.000 2.354 135 I HA 0.398 4.567 4.170 -0.002 0.000 0.292 135 I C 0.718 176.829 176.117 -0.010 0.000 0.989 135 I CA -0.480 60.822 61.300 0.004 0.000 1.188 135 I CB 1.818 39.853 38.000 0.059 0.000 1.342 135 I HN 0.095 nan 8.210 nan 0.000 0.457 136 A N 5.060 127.767 122.820 -0.188 0.000 2.290 136 A HA 0.280 4.599 4.320 -0.002 0.000 0.310 136 A C 0.762 178.173 177.584 -0.289 0.000 1.202 136 A CA -0.395 51.381 52.037 -0.435 0.000 0.837 136 A CB 0.416 18.636 19.000 -1.300 0.000 1.139 136 A HN 0.880 nan 8.150 nan 0.000 0.509 137 H N 1.989 120.960 119.070 -0.165 0.000 2.333 137 H HA -0.118 4.437 4.556 -0.001 0.000 0.302 137 H C 0.177 175.536 175.328 0.051 0.000 1.075 137 H CA 2.446 58.458 56.048 -0.060 0.000 1.348 137 H CB -0.048 29.654 29.762 -0.101 0.000 1.393 137 H HN 0.837 nan 8.280 nan 0.000 0.509 138 F N -0.712 119.392 119.950 0.257 0.000 2.748 138 F HA -0.228 4.299 4.527 -0.001 0.000 0.370 138 F C 0.404 176.305 175.800 0.170 0.000 0.620 138 F CA 1.305 59.403 58.000 0.162 0.000 1.233 138 F CB -1.537 37.528 39.000 0.108 0.000 1.708 138 F HN 0.318 nan 8.300 nan 0.000 0.298 139 D N 0.651 121.347 120.400 0.493 0.000 2.940 139 D HA 0.328 4.968 4.640 -0.002 0.000 0.366 139 D C -0.239 176.196 176.300 0.224 0.000 1.446 139 D CA -0.009 54.179 54.000 0.312 0.000 0.780 139 D CB 0.049 40.971 40.800 0.205 0.000 1.206 139 D HN 0.105 nan 8.370 nan 0.000 0.454 140 L N 2.042 123.310 121.223 0.076 0.000 2.433 140 L HA 0.251 4.590 4.340 -0.002 0.000 0.275 140 L C 0.554 177.392 176.870 -0.053 0.000 1.128 140 L CA 0.480 55.219 54.840 -0.169 0.000 0.875 140 L CB 0.138 42.103 42.059 -0.157 0.000 1.171 140 L HN 0.099 nan 8.230 nan 0.000 0.463 141 K N 2.427 122.769 120.400 -0.097 0.000 2.579 141 K HA 0.472 4.791 4.320 -0.002 0.000 0.284 141 K C -2.745 173.737 176.600 -0.196 0.000 0.990 141 K CA -1.675 54.550 56.287 -0.103 0.000 0.880 141 K CB 1.311 33.777 32.500 -0.056 0.000 1.488 141 K HN -0.136 nan 8.250 nan 0.000 0.425 142 P HA -0.218 nan 4.420 nan 0.000 0.216 142 P C 0.293 177.406 177.300 -0.313 0.000 1.154 142 P CA 1.618 64.363 63.100 -0.591 0.000 0.865 142 P CB 0.098 31.169 31.700 -1.049 0.000 0.789 143 E N -1.233 118.849 120.200 -0.196 0.000 2.333 143 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 143 E C 1.104 177.669 176.600 -0.058 0.000 1.007 143 E CA 0.752 57.094 56.400 -0.097 0.000 0.845 143 E CB -0.709 28.956 29.700 -0.057 0.000 0.766 143 E HN 0.280 nan 8.360 nan 0.000 0.507 144 N N 0.069 118.726 118.700 -0.072 0.000 2.235 144 N HA 0.151 4.890 4.740 -0.002 0.000 0.209 144 N C -0.582 174.896 175.510 -0.053 0.000 1.122 144 N CA 0.185 53.210 53.050 -0.041 0.000 0.845 144 N CB 0.662 39.130 38.487 -0.031 0.000 1.004 144 N HN 0.157 nan 8.380 nan 0.000 0.499 145 I N 1.452 121.985 120.570 -0.062 0.000 2.390 145 I HA 0.280 4.449 4.170 -0.002 0.000 0.283 145 I C -0.174 175.946 176.117 0.004 0.000 1.016 145 I CA -0.243 61.041 61.300 -0.027 0.000 1.151 145 I CB 0.820 38.800 38.000 -0.033 0.000 1.293 145 I HN -0.280 nan 8.210 nan 0.000 0.458 146 M N 6.015 125.630 119.600 0.026 0.000 2.811 146 M HA 0.612 5.091 4.480 -0.002 0.000 0.303 146 M C -0.587 175.724 176.300 0.018 0.000 1.227 146 M CA -0.762 54.553 55.300 0.024 0.000 0.874 146 M CB 2.105 34.726 32.600 0.035 0.000 1.681 146 M HN 0.325 nan 8.290 nan 0.000 0.500 147 L N 1.124 122.339 121.223 -0.013 0.000 2.346 147 L HA 0.301 4.640 4.340 -0.002 0.000 0.276 147 L C 0.979 177.828 176.870 -0.035 0.000 1.006 147 L CA -0.556 54.257 54.840 -0.046 0.000 0.817 147 L CB 1.887 43.850 42.059 -0.160 0.000 1.272 147 L HN 0.587 nan 8.230 nan 0.000 0.421 148 L N 1.567 122.778 121.223 -0.020 0.000 2.017 148 L HA 0.024 4.364 4.340 -0.002 0.000 0.208 148 L C 0.241 177.090 176.870 -0.036 0.000 1.073 148 L CA 2.005 56.837 54.840 -0.013 0.000 0.745 148 L CB -0.041 42.014 42.059 -0.005 0.000 0.894 148 L HN 0.733 nan 8.230 nan 0.000 0.432 149 D N -1.748 118.615 120.400 -0.062 0.000 2.891 149 D HA 0.167 4.806 4.640 -0.002 0.000 0.224 149 D C -0.022 176.195 176.300 -0.137 0.000 1.321 149 D CA -0.295 53.661 54.000 -0.074 0.000 0.929 149 D CB 1.123 41.894 40.800 -0.049 0.000 1.551 149 D HN 0.288 nan 8.370 nan 0.000 0.574 150 K N 1.818 122.115 120.400 -0.172 0.000 2.404 150 K HA 0.212 4.531 4.320 -0.002 0.000 0.194 150 K C -0.283 176.234 176.600 -0.137 0.000 1.023 150 K CA -0.046 56.039 56.287 -0.335 0.000 1.094 150 K CB -0.054 32.227 32.500 -0.365 0.000 0.841 150 K HN 0.149 nan 8.250 nan 0.000 0.523 151 N N 1.081 119.752 118.700 -0.049 0.000 2.453 151 N HA 0.165 4.904 4.740 -0.002 0.000 0.270 151 N C -0.628 174.889 175.510 0.011 0.000 1.195 151 N CA -0.268 52.790 53.050 0.014 0.000 0.902 151 N CB 1.498 39.996 38.487 0.018 0.000 1.186 151 N HN 0.221 nan 8.380 nan 0.000 0.510 152 V N -0.041 119.873 119.914 -0.000 0.000 3.102 152 V HA 0.525 4.644 4.120 -0.002 0.000 0.312 152 V C -1.659 174.453 176.094 0.031 0.000 1.135 152 V CA -1.715 60.589 62.300 0.007 0.000 1.022 152 V CB 1.493 33.308 31.823 -0.013 0.000 1.056 152 V HN -0.079 nan 8.190 nan 0.000 0.436 153 P HA -0.006 nan 4.420 nan 0.000 0.221 153 P C 0.155 177.474 177.300 0.032 0.000 1.150 153 P CA 1.165 64.287 63.100 0.037 0.000 0.800 153 P CB 0.157 31.866 31.700 0.016 0.000 0.787 154 N N 0.341 119.044 118.700 0.005 0.000 2.762 154 N HA 0.271 5.010 4.740 -0.002 0.000 0.252 154 N C -2.773 172.731 175.510 -0.009 0.000 1.269 154 N CA -1.233 51.804 53.050 -0.022 0.000 0.799 154 N CB 0.748 39.202 38.487 -0.055 0.000 1.173 154 N HN 0.027 nan 8.380 nan 0.000 0.516 155 P HA 0.039 nan 4.420 nan 0.000 0.268 155 P C -0.435 176.905 177.300 0.067 0.000 1.204 155 P CA -0.090 63.018 63.100 0.013 0.000 0.768 155 P CB 0.753 32.406 31.700 -0.077 0.000 0.842 156 R N 3.351 123.867 120.500 0.026 0.000 2.297 156 R HA 0.285 4.624 4.340 -0.002 0.000 0.308 156 R C 0.082 176.425 176.300 0.071 0.000 1.029 156 R CA -0.685 55.442 56.100 0.045 0.000 0.929 156 R CB 0.336 30.645 30.300 0.016 0.000 1.046 156 R HN 0.391 nan 8.270 nan 0.000 0.461 157 I N 4.130 124.769 120.570 0.115 0.000 2.634 157 I HA 0.072 4.241 4.170 -0.002 0.000 0.284 157 I C 0.121 176.295 176.117 0.095 0.000 1.124 157 I CA 0.458 61.827 61.300 0.116 0.000 1.417 157 I CB 0.881 38.971 38.000 0.149 0.000 1.396 157 I HN 0.493 nan 8.210 nan 0.000 0.571 158 K N 7.264 127.715 120.400 0.085 0.000 2.545 158 K HA 0.473 4.792 4.320 -0.002 0.000 0.252 158 K C -0.855 175.812 176.600 0.111 0.000 0.948 158 K CA -0.670 55.678 56.287 0.103 0.000 0.827 158 K CB 2.142 34.696 32.500 0.089 0.000 1.128 158 K HN 0.432 nan 8.250 nan 0.000 0.429 159 L N 5.148 126.461 121.223 0.149 0.000 2.331 159 L HA 0.458 4.798 4.340 -0.002 0.000 0.278 159 L C 0.886 177.906 176.870 0.250 0.000 1.106 159 L CA -0.536 54.388 54.840 0.140 0.000 0.824 159 L CB 0.186 42.328 42.059 0.138 0.000 1.142 159 L HN 0.551 nan 8.230 nan 0.000 0.443 160 I N -1.356 119.310 120.570 0.159 0.000 3.264 160 I HA 0.616 4.785 4.170 -0.002 0.000 0.309 160 I C -0.572 175.599 176.117 0.089 0.000 1.099 160 I CA -0.805 60.620 61.300 0.208 0.000 0.989 160 I CB 1.752 39.838 38.000 0.143 0.000 1.250 160 I HN 0.510 nan 8.210 nan 0.000 0.478 161 D N 1.064 121.538 120.400 0.124 0.000 3.437 161 D HA -0.214 4.425 4.640 -0.002 0.000 0.243 161 D C -0.860 175.267 176.300 -0.287 0.000 1.104 161 D CA 0.636 54.645 54.000 0.015 0.000 1.009 161 D CB -0.903 39.912 40.800 0.026 0.000 0.937 161 D HN 0.553 nan 8.370 nan 0.000 0.417 162 F N 0.325 120.234 119.950 -0.069 0.000 2.798 162 F HA 0.378 4.904 4.527 -0.002 0.000 0.291 162 F C 2.188 177.927 175.800 -0.103 0.000 1.174 162 F CA 0.159 58.057 58.000 -0.169 0.000 1.392 162 F CB 0.548 39.496 39.000 -0.087 0.000 0.966 162 F HN 0.344 nan 8.300 nan 0.000 0.509 163 G N 0.871 109.683 108.800 0.019 0.000 2.471 163 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.219 163 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.219 163 G C 1.338 176.264 174.900 0.045 0.000 1.125 163 G CA 0.989 46.116 45.100 0.045 0.000 0.775 163 G HN 0.586 nan 8.290 nan 0.000 0.548 164 I N -2.740 117.856 120.570 0.043 0.000 4.102 164 I HA 0.672 4.842 4.170 -0.002 0.000 0.325 164 I C 0.819 177.126 176.117 0.317 0.000 1.471 164 I CA -0.844 60.554 61.300 0.163 0.000 1.133 164 I CB 0.569 38.676 38.000 0.179 0.000 1.184 164 I HN -0.002 nan 8.210 nan 0.000 0.451 165 A N 1.267 124.167 122.820 0.133 0.000 2.445 165 A HA 0.528 4.847 4.320 -0.002 0.000 0.242 165 A C -0.924 176.761 177.584 0.168 0.000 1.075 165 A CA 0.603 52.759 52.037 0.198 0.000 0.777 165 A CB -0.179 18.930 19.000 0.182 0.000 1.013 165 A HN 0.649 nan 8.150 nan 0.000 0.493 166 H N 0.533 119.728 119.070 0.207 0.000 2.894 166 H HA 0.327 4.882 4.556 -0.002 0.000 0.367 166 H C -0.611 174.777 175.328 0.100 0.000 1.144 166 H CA -0.795 55.370 56.048 0.196 0.000 1.180 166 H CB 1.284 31.252 29.762 0.343 0.000 1.758 166 H HN 0.580 nan 8.280 nan 0.000 0.541 167 K N 2.399 122.904 120.400 0.175 0.000 2.451 167 K HA 0.069 4.388 4.320 -0.002 0.000 0.280 167 K C 0.116 176.801 176.600 0.142 0.000 1.020 167 K CA -0.244 56.106 56.287 0.105 0.000 1.008 167 K CB 0.604 33.140 32.500 0.061 0.000 0.917 167 K HN 0.405 nan 8.250 nan 0.000 0.478 168 I N 3.159 123.775 120.570 0.075 0.000 2.692 168 I HA -0.042 4.127 4.170 -0.002 0.000 0.284 168 I C 1.072 177.235 176.117 0.076 0.000 1.159 168 I CA 0.120 61.468 61.300 0.080 0.000 1.423 168 I CB -0.150 37.855 38.000 0.007 0.000 1.380 168 I HN 0.474 nan 8.210 nan 0.000 0.580 169 E N 3.751 124.010 120.200 0.099 0.000 2.413 169 E HA 0.144 4.494 4.350 -0.002 0.000 0.263 169 E C 0.886 177.522 176.600 0.061 0.000 1.015 169 E CA -0.003 56.454 56.400 0.096 0.000 0.916 169 E CB 0.743 30.544 29.700 0.168 0.000 0.947 169 E HN 0.698 nan 8.360 nan 0.000 0.440 170 A N 3.555 126.400 122.820 0.042 0.000 1.842 170 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 170 A C 1.445 179.047 177.584 0.030 0.000 1.206 170 A CA 2.100 54.153 52.037 0.027 0.000 0.630 170 A CB -0.764 18.246 19.000 0.018 0.000 0.839 170 A HN 0.760 nan 8.150 nan 0.000 0.447 171 G N -2.035 106.792 108.800 0.045 0.000 2.581 171 G HA2 0.320 4.280 3.960 -0.002 0.000 0.194 171 G HA3 0.320 4.280 3.960 -0.002 0.000 0.194 171 G C -0.347 174.618 174.900 0.108 0.000 1.814 171 G CA 0.374 45.505 45.100 0.051 0.000 0.745 171 G HN 0.389 nan 8.290 nan 0.000 0.802 172 N N 1.611 120.387 118.700 0.127 0.000 2.621 172 N HA 0.171 4.910 4.740 -0.002 0.000 0.237 172 N C 0.772 176.364 175.510 0.137 0.000 0.997 172 N CA -0.224 52.966 53.050 0.233 0.000 0.918 172 N CB 1.517 40.144 38.487 0.234 0.000 1.122 172 N HN 0.651 nan 8.380 nan 0.000 0.510 173 E N 2.050 122.286 120.200 0.061 0.000 2.511 173 E HA -0.049 4.300 4.350 -0.002 0.000 0.196 173 E C -0.256 176.099 176.600 -0.409 0.000 1.066 173 E CA 0.773 57.050 56.400 -0.206 0.000 0.871 173 E CB -0.165 29.338 29.700 -0.329 0.000 0.863 173 E HN 0.397 nan 8.360 nan 0.000 0.520 174 F N 0.768 120.716 119.950 -0.002 0.000 2.668 174 F HA 0.418 4.944 4.527 -0.002 0.000 0.301 174 F C 0.334 176.117 175.800 -0.028 0.000 1.106 174 F CA -0.381 57.583 58.000 -0.061 0.000 1.289 174 F CB 0.724 39.603 39.000 -0.200 0.000 1.006 174 F HN -0.200 nan 8.300 nan 0.000 0.535 175 K N 1.071 121.544 120.400 0.121 0.000 2.468 175 K HA 0.237 4.556 4.320 -0.002 0.000 0.252 175 K C -1.321 175.329 176.600 0.082 0.000 0.932 175 K CA -0.580 55.768 56.287 0.101 0.000 0.794 175 K CB 2.002 34.564 32.500 0.104 0.000 1.241 175 K HN -0.170 nan 8.250 nan 0.000 0.428 176 N N 3.993 122.746 118.700 0.088 0.000 2.439 176 N HA 0.081 4.820 4.740 -0.002 0.000 0.243 176 N C 1.011 176.581 175.510 0.099 0.000 1.088 176 N CA -0.248 52.874 53.050 0.119 0.000 0.940 176 N CB 0.151 38.707 38.487 0.116 0.000 1.180 176 N HN 0.647 nan 8.380 nan 0.000 0.505 177 I N -0.218 120.382 120.570 0.050 0.000 3.291 177 I HA 0.107 4.276 4.170 -0.002 0.000 0.279 177 I C 0.171 176.146 176.117 -0.237 0.000 1.294 177 I CA 0.706 61.931 61.300 -0.124 0.000 1.428 177 I CB -0.240 37.624 38.000 -0.227 0.000 1.070 177 I HN 0.122 nan 8.210 nan 0.000 0.478 178 F N 2.026 121.988 119.950 0.019 0.000 2.765 178 F HA 0.450 4.976 4.527 -0.002 0.000 0.302 178 F C 1.504 177.316 175.800 0.020 0.000 1.111 178 F CA 0.125 58.134 58.000 0.016 0.000 1.359 178 F CB 0.127 39.132 39.000 0.009 0.000 1.097 178 F HN 0.149 nan 8.300 nan 0.000 0.577 179 G N -0.995 107.899 108.800 0.156 0.000 3.042 179 G HA2 0.368 4.327 3.960 -0.002 0.000 0.278 179 G HA3 0.368 4.327 3.960 -0.002 0.000 0.278 179 G C -0.876 174.079 174.900 0.091 0.000 1.371 179 G CA -0.588 44.582 45.100 0.117 0.000 1.009 179 G HN -0.160 nan 8.290 nan 0.000 0.523 180 T N 0.595 115.212 114.554 0.105 0.000 2.930 180 T HA 0.356 4.705 4.350 -0.002 0.000 0.306 180 T C -0.986 173.788 174.700 0.124 0.000 1.045 180 T CA -0.878 61.291 62.100 0.114 0.000 1.134 180 T CB 1.055 70.020 68.868 0.163 0.000 0.961 180 T HN 0.292 nan 8.240 nan 0.000 0.545 181 P HA 0.216 nan 4.420 nan 0.000 0.257 181 P C 0.692 178.018 177.300 0.044 0.000 1.281 181 P CA 0.134 63.273 63.100 0.066 0.000 0.826 181 P CB 0.225 31.943 31.700 0.029 0.000 1.237 182 E N -0.449 119.769 120.200 0.030 0.000 2.209 182 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 182 E C 0.533 176.884 176.600 -0.414 0.000 0.993 182 E CA 1.101 57.370 56.400 -0.218 0.000 0.819 182 E CB -0.383 29.095 29.700 -0.370 0.000 0.745 182 E HN 0.384 nan 8.360 nan 0.000 0.477 183 F N -0.366 119.588 119.950 0.006 0.000 2.653 183 F HA 0.147 4.673 4.527 -0.002 0.000 0.304 183 F C 0.277 176.079 175.800 0.003 0.000 1.092 183 F CA -0.434 57.569 58.000 0.004 0.000 1.279 183 F CB 0.738 39.741 39.000 0.006 0.000 1.044 183 F HN -0.253 nan 8.300 nan 0.000 0.564 184 V N 1.373 121.357 119.914 0.117 0.000 2.546 184 V HA 0.518 4.637 4.120 -0.002 0.000 0.284 184 V C 0.660 176.773 176.094 0.031 0.000 1.050 184 V CA -1.225 61.120 62.300 0.075 0.000 0.981 184 V CB 0.797 32.658 31.823 0.064 0.000 0.990 184 V HN 0.202 nan 8.190 nan 0.000 0.474 185 A N 7.682 130.515 122.820 0.021 0.000 2.425 185 A HA 0.444 4.763 4.320 -0.002 0.000 0.242 185 A C -0.868 176.712 177.584 -0.007 0.000 1.077 185 A CA -0.985 51.052 52.037 -0.001 0.000 0.781 185 A CB -0.040 18.951 19.000 -0.015 0.000 1.020 185 A HN 0.718 nan 8.150 nan 0.000 0.494 186 P HA -0.200 nan 4.420 nan 0.000 0.218 186 P C 1.059 178.356 177.300 -0.004 0.000 1.149 186 P CA 1.550 64.645 63.100 -0.008 0.000 0.817 186 P CB 0.038 31.730 31.700 -0.013 0.000 0.785 187 E N 0.427 120.617 120.200 -0.018 0.000 2.268 187 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 187 E C 2.006 178.601 176.600 -0.007 0.000 0.995 187 E CA 0.894 57.284 56.400 -0.018 0.000 0.836 187 E CB -0.986 28.683 29.700 -0.052 0.000 0.763 187 E HN 0.314 nan 8.360 nan 0.000 0.491 188 I N 0.974 121.527 120.570 -0.027 0.000 2.339 188 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 188 I C 2.546 178.704 176.117 0.070 0.000 1.096 188 I CA 0.422 61.716 61.300 -0.009 0.000 1.408 188 I CB -0.153 37.832 38.000 -0.026 0.000 1.092 188 I HN -0.089 nan 8.210 nan 0.000 0.423 189 V N 1.515 121.456 119.914 0.045 0.000 2.317 189 V HA -0.328 3.791 4.120 -0.002 0.000 0.251 189 V C 1.231 177.359 176.094 0.057 0.000 1.065 189 V CA 2.367 64.694 62.300 0.045 0.000 1.049 189 V CB -0.980 30.855 31.823 0.020 0.000 0.651 189 V HN 0.521 nan 8.190 nan 0.000 0.450 190 N N -1.692 117.043 118.700 0.057 0.000 2.251 190 N HA 0.099 4.838 4.740 -0.002 0.000 0.217 190 N C -0.008 175.554 175.510 0.087 0.000 1.124 190 N CA -0.282 52.798 53.050 0.049 0.000 0.843 190 N CB 0.125 38.625 38.487 0.021 0.000 1.024 190 N HN 0.497 nan 8.380 nan 0.000 0.501 191 Y N 2.447 122.732 120.300 -0.025 0.000 2.721 191 Y HA -0.041 4.509 4.550 -0.001 0.000 0.329 191 Y C -0.320 175.571 175.900 -0.015 0.000 1.211 191 Y CA -0.123 57.958 58.100 -0.031 0.000 1.512 191 Y CB 0.238 38.689 38.460 -0.015 0.000 1.249 191 Y HN -0.102 nan 8.280 nan 0.000 0.549 192 E N 7.660 127.609 120.200 -0.418 0.000 2.207 192 E HA 0.293 4.642 4.350 -0.002 0.000 0.250 192 E C -2.400 173.783 176.600 -0.696 0.000 0.890 192 E CA -1.897 54.231 56.400 -0.453 0.000 0.749 192 E CB 0.782 30.353 29.700 -0.215 0.000 1.193 192 E HN 0.622 nan 8.360 nan 0.000 0.423 193 P HA 0.167 nan 4.420 nan 0.000 0.269 193 P C 0.044 177.213 177.300 -0.219 0.000 1.215 193 P CA -0.384 62.393 63.100 -0.538 0.000 0.780 193 P CB 0.841 32.373 31.700 -0.280 0.000 0.898 194 L N 0.932 122.084 121.223 -0.119 0.000 2.485 194 L HA 0.400 4.739 4.340 -0.002 0.000 0.275 194 L C 1.374 178.336 176.870 0.153 0.000 1.207 194 L CA 0.484 55.315 54.840 -0.014 0.000 0.855 194 L CB -0.084 41.885 42.059 -0.149 0.000 1.114 194 L HN 0.618 nan 8.230 nan 0.000 0.485 195 G N 1.370 110.276 108.800 0.176 0.000 3.021 195 G HA2 0.427 4.386 3.960 -0.002 0.000 0.290 195 G HA3 0.427 4.386 3.960 -0.002 0.000 0.290 195 G C 0.434 175.309 174.900 -0.041 0.000 1.291 195 G CA -0.776 44.367 45.100 0.072 0.000 0.834 195 G HN 0.504 nan 8.290 nan 0.000 0.564 196 L N -0.176 120.918 121.223 -0.215 0.000 2.191 196 L HA -0.053 4.286 4.340 -0.002 0.000 0.212 196 L C 2.648 179.416 176.870 -0.171 0.000 1.103 196 L CA 1.266 55.830 54.840 -0.459 0.000 0.769 196 L CB -0.355 41.265 42.059 -0.732 0.000 0.908 196 L HN 0.538 nan 8.230 nan 0.000 0.438 197 E N 0.740 120.915 120.200 -0.042 0.000 2.160 197 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 197 E C 2.315 178.993 176.600 0.129 0.000 0.991 197 E CA 1.224 57.660 56.400 0.059 0.000 0.810 197 E CB -0.326 29.402 29.700 0.047 0.000 0.742 197 E HN 0.479 nan 8.360 nan 0.000 0.466 198 A N 1.418 124.318 122.820 0.133 0.000 1.940 198 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 198 A C 1.644 179.374 177.584 0.243 0.000 1.176 198 A CA 1.870 54.023 52.037 0.194 0.000 0.631 198 A CB -0.464 18.724 19.000 0.314 0.000 0.814 198 A HN 0.105 nan 8.150 nan 0.000 0.446 199 D N -0.664 119.855 120.400 0.197 0.000 2.144 199 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 199 D C 1.919 178.343 176.300 0.208 0.000 0.984 199 D CA 1.115 55.240 54.000 0.208 0.000 0.834 199 D CB -0.247 40.715 40.800 0.269 0.000 0.955 199 D HN 0.272 nan 8.370 nan 0.000 0.465 200 M N -0.599 119.135 119.600 0.223 0.000 2.175 200 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 200 M C 2.072 178.465 176.300 0.155 0.000 1.063 200 M CA 0.647 56.045 55.300 0.164 0.000 1.119 200 M CB -1.195 31.493 32.600 0.146 0.000 1.377 200 M HN 0.305 nan 8.290 nan 0.000 0.415 201 W N 1.425 122.745 121.300 0.033 0.000 2.355 201 W HA -0.176 4.484 4.660 -0.001 0.000 0.309 201 W C 2.016 178.557 176.519 0.036 0.000 1.206 201 W CA 1.911 59.267 57.345 0.017 0.000 1.284 201 W CB -0.649 28.811 29.460 0.000 0.000 1.145 201 W HN 0.212 nan 8.180 nan 0.000 0.502 202 S N 1.388 117.300 115.700 0.353 0.000 2.370 202 S HA -0.233 4.236 4.470 -0.002 0.000 0.226 202 S C 1.850 176.508 174.600 0.096 0.000 1.033 202 S CA 1.907 60.244 58.200 0.228 0.000 1.011 202 S CB -0.622 62.699 63.200 0.203 0.000 0.852 202 S HN 0.290 nan 8.310 nan 0.000 0.457 203 I N 1.461 122.086 120.570 0.091 0.000 2.286 203 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 203 I C 2.676 178.851 176.117 0.096 0.000 1.115 203 I CA 1.141 62.502 61.300 0.102 0.000 1.392 203 I CB -0.818 37.252 38.000 0.117 0.000 1.065 203 I HN 0.377 nan 8.210 nan 0.000 0.418 204 G N 0.429 109.210 108.800 -0.033 0.000 2.440 204 G HA2 -0.191 3.769 3.960 -0.002 0.000 0.218 204 G HA3 -0.191 3.769 3.960 -0.002 0.000 0.218 204 G C 1.685 176.535 174.900 -0.082 0.000 1.154 204 G CA 1.015 46.052 45.100 -0.105 0.000 0.767 204 G HN 0.263 nan 8.290 nan 0.000 0.552 205 V N 1.126 120.946 119.914 -0.155 0.000 2.358 205 V HA -0.119 4.000 4.120 -0.002 0.000 0.246 205 V C 2.769 178.922 176.094 0.099 0.000 1.047 205 V CA 1.415 63.665 62.300 -0.084 0.000 1.035 205 V CB -0.413 31.395 31.823 -0.025 0.000 0.658 205 V HN 0.382 nan 8.190 nan 0.000 0.452 206 I N 0.275 120.921 120.570 0.127 0.000 2.208 206 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 206 I C 2.532 178.843 176.117 0.325 0.000 1.097 206 I CA 1.892 63.318 61.300 0.210 0.000 1.363 206 I CB -0.621 37.472 38.000 0.154 0.000 1.051 206 I HN 0.333 nan 8.210 nan 0.000 0.413 207 T N -0.304 114.432 114.554 0.303 0.000 2.777 207 T HA -0.238 4.111 4.350 -0.002 0.000 0.266 207 T C 1.755 176.659 174.700 0.341 0.000 1.040 207 T CA 1.329 63.643 62.100 0.356 0.000 1.141 207 T CB -0.470 68.670 68.868 0.452 0.000 0.868 207 T HN 0.364 nan 8.240 nan 0.000 0.444 208 Y N 1.696 122.110 120.300 0.190 0.000 2.128 208 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 208 Y C 2.067 178.083 175.900 0.194 0.000 1.154 208 Y CA 1.340 59.583 58.100 0.238 0.000 1.149 208 Y CB -0.319 38.182 38.460 0.069 0.000 0.976 208 Y HN 0.154 nan 8.280 nan 0.000 0.505 209 I N -0.614 120.215 120.570 0.431 0.000 2.315 209 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 209 I C 2.289 178.487 176.117 0.135 0.000 1.117 209 I CA 0.928 62.419 61.300 0.319 0.000 1.404 209 I CB -0.531 37.716 38.000 0.411 0.000 1.071 209 I HN 0.307 nan 8.210 nan 0.000 0.419 210 L N 1.185 122.502 121.223 0.156 0.000 2.043 210 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 210 L C 2.234 179.028 176.870 -0.127 0.000 1.075 210 L CA 2.012 56.773 54.840 -0.132 0.000 0.752 210 L CB -0.416 41.689 42.059 0.077 0.000 0.891 210 L HN 0.157 nan 8.230 nan 0.000 0.432 211 L N -1.365 119.834 121.223 -0.039 0.000 2.270 211 L HA -0.001 4.338 4.340 -0.002 0.000 0.210 211 L C 2.199 178.890 176.870 -0.298 0.000 1.104 211 L CA 1.017 55.792 54.840 -0.108 0.000 0.804 211 L CB -0.419 41.621 42.059 -0.031 0.000 0.937 211 L HN 0.507 nan 8.230 nan 0.000 0.450 212 S N -2.039 113.433 115.700 -0.380 0.000 2.554 212 S HA 0.234 4.703 4.470 -0.002 0.000 0.227 212 S C 1.576 176.034 174.600 -0.236 0.000 1.050 212 S CA 0.440 58.324 58.200 -0.527 0.000 0.927 212 S CB 0.990 63.576 63.200 -1.023 0.000 0.859 212 S HN 0.382 nan 8.310 nan 0.000 0.494 213 G N 1.319 110.031 108.800 -0.148 0.000 2.184 213 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.264 213 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.264 213 G C 0.214 175.080 174.900 -0.057 0.000 0.975 213 G CA 0.191 45.251 45.100 -0.067 0.000 0.642 213 G HN 1.389 nan 8.290 nan 0.000 0.536 214 A N -0.511 122.241 122.820 -0.114 0.000 2.340 214 A HA 0.856 5.175 4.320 -0.002 0.000 0.331 214 A C 0.283 177.939 177.584 0.121 0.000 1.140 214 A CA 0.615 52.569 52.037 -0.138 0.000 0.801 214 A CB 1.637 20.320 19.000 -0.529 0.000 1.234 214 A HN 1.332 nan 8.150 nan 0.000 0.469 215 S N 1.872 117.588 115.700 0.027 0.000 2.438 215 S HA 0.485 4.954 4.470 -0.002 0.000 0.293 215 S C -1.282 173.174 174.600 -0.240 0.000 1.141 215 S CA -1.607 56.575 58.200 -0.031 0.000 1.080 215 S CB 0.732 63.929 63.200 -0.005 0.000 0.978 215 S HN 0.533 nan 8.310 nan 0.000 0.479 216 P HA -0.014 nan 4.420 nan 0.000 0.217 216 P C 0.459 177.230 177.300 -0.881 0.000 1.150 216 P CA 1.265 63.618 63.100 -1.245 0.000 0.832 216 P CB -0.002 30.349 31.700 -2.250 0.000 0.787 217 F N -1.685 118.151 119.950 -0.191 0.000 2.678 217 F HA 0.254 4.780 4.527 -0.001 0.000 0.305 217 F C 1.079 176.864 175.800 -0.025 0.000 1.090 217 F CA -0.903 57.061 58.000 -0.060 0.000 1.272 217 F CB -0.670 38.330 39.000 -0.000 0.000 1.060 217 F HN -0.212 nan 8.300 nan 0.000 0.576 218 L N 1.576 122.845 121.223 0.076 0.000 2.559 218 L HA 0.400 4.739 4.340 -0.002 0.000 0.274 218 L C 0.568 177.472 176.870 0.058 0.000 1.205 218 L CA 0.185 55.063 54.840 0.064 0.000 0.907 218 L CB -0.253 41.823 42.059 0.029 0.000 1.153 218 L HN 0.172 nan 8.230 nan 0.000 0.490 219 G N 3.608 112.444 108.800 0.061 0.000 2.887 219 G HA2 0.312 4.271 3.960 -0.002 0.000 0.277 219 G HA3 0.312 4.271 3.960 -0.002 0.000 0.277 219 G C 0.218 175.140 174.900 0.037 0.000 1.346 219 G CA -0.315 44.814 45.100 0.049 0.000 1.058 219 G HN 0.616 nan 8.290 nan 0.000 0.535 220 E N -0.702 119.517 120.200 0.032 0.000 2.285 220 E HA 0.015 4.365 4.350 -0.002 0.000 0.194 220 E C 1.164 177.777 176.600 0.022 0.000 0.997 220 E CA 1.143 57.558 56.400 0.026 0.000 0.845 220 E CB 0.123 29.837 29.700 0.024 0.000 0.782 220 E HN 0.533 nan 8.360 nan 0.000 0.491 221 T N -3.359 111.207 114.554 0.021 0.000 2.883 221 T HA 0.381 4.730 4.350 -0.002 0.000 0.296 221 T C 0.720 175.429 174.700 0.016 0.000 1.117 221 T CA -0.869 61.240 62.100 0.015 0.000 1.006 221 T CB 2.306 71.181 68.868 0.011 0.000 1.191 221 T HN -0.292 nan 8.240 nan 0.000 0.508 222 K N -0.107 120.299 120.400 0.010 0.000 2.057 222 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 222 K C 2.369 178.970 176.600 0.003 0.000 1.049 222 K CA 1.391 57.682 56.287 0.007 0.000 0.931 222 K CB -0.082 32.417 32.500 -0.000 0.000 0.714 222 K HN 0.463 nan 8.250 nan 0.000 0.440 223 Q N 0.634 120.434 119.800 -0.001 0.000 2.124 223 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 223 Q C 1.948 177.949 176.000 0.001 0.000 0.977 223 Q CA 1.365 57.165 55.803 -0.006 0.000 0.850 223 Q CB -0.123 28.611 28.738 -0.007 0.000 0.901 223 Q HN 0.463 nan 8.270 nan 0.000 0.429 224 E N -0.028 120.179 120.200 0.012 0.000 2.051 224 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 224 E C 1.666 178.288 176.600 0.037 0.000 0.991 224 E CA 1.592 58.006 56.400 0.023 0.000 0.799 224 E CB 0.190 29.907 29.700 0.029 0.000 0.748 224 E HN 0.272 nan 8.360 nan 0.000 0.449 225 T N 1.650 116.229 114.554 0.041 0.000 2.684 225 T HA -0.177 4.173 4.350 -0.002 0.000 0.267 225 T C 1.894 176.612 174.700 0.031 0.000 1.036 225 T CA 1.385 63.523 62.100 0.064 0.000 1.148 225 T CB -0.242 68.662 68.868 0.060 0.000 0.863 225 T HN 0.167 nan 8.240 nan 0.000 0.436 226 L N 0.560 121.779 121.223 -0.007 0.000 2.046 226 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 226 L C 2.948 179.780 176.870 -0.064 0.000 1.077 226 L CA 1.235 56.043 54.840 -0.053 0.000 0.747 226 L CB -1.070 40.957 42.059 -0.053 0.000 0.896 226 L HN 0.293 nan 8.230 nan 0.000 0.432 227 T N -0.523 114.014 114.554 -0.029 0.000 2.708 227 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 227 T C 1.723 176.420 174.700 -0.005 0.000 1.037 227 T CA 1.372 63.459 62.100 -0.022 0.000 1.146 227 T CB -0.243 68.623 68.868 -0.003 0.000 0.865 227 T HN 0.294 nan 8.240 nan 0.000 0.435 228 N N 1.181 119.906 118.700 0.042 0.000 2.069 228 N HA -0.005 4.734 4.740 -0.002 0.000 0.191 228 N C 1.898 177.432 175.510 0.040 0.000 1.031 228 N CA 0.974 54.101 53.050 0.128 0.000 0.852 228 N CB -0.500 38.137 38.487 0.250 0.000 1.018 228 N HN 0.387 nan 8.380 nan 0.000 0.423 229 I N 0.231 120.697 120.570 -0.174 0.000 2.163 229 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 229 I C 2.416 178.315 176.117 -0.363 0.000 1.085 229 I CA 1.045 62.017 61.300 -0.547 0.000 1.347 229 I CB -0.340 37.389 38.000 -0.452 0.000 1.044 229 I HN 0.084 nan 8.210 nan 0.000 0.408 230 S N 0.145 115.708 115.700 -0.228 0.000 2.419 230 S HA -0.102 4.367 4.470 -0.002 0.000 0.233 230 S C 1.896 176.439 174.600 -0.094 0.000 1.016 230 S CA 1.342 59.434 58.200 -0.181 0.000 0.974 230 S CB -0.145 62.977 63.200 -0.131 0.000 0.786 230 S HN 0.492 nan 8.310 nan 0.000 0.492 231 A N -0.013 122.789 122.820 -0.029 0.000 2.275 231 A HA 0.453 4.772 4.320 -0.002 0.000 0.212 231 A C 1.014 178.665 177.584 0.111 0.000 1.201 231 A CA 0.425 52.482 52.037 0.034 0.000 0.843 231 A CB -0.188 18.840 19.000 0.048 0.000 0.873 231 A HN 0.793 nan 8.150 nan 0.000 0.492 232 V N 0.430 120.436 119.914 0.154 0.000 5.479 232 V HA -0.231 3.888 4.120 -0.002 0.000 0.289 232 V C 0.222 176.626 176.094 0.518 0.000 0.595 232 V CA 1.122 63.670 62.300 0.413 0.000 0.649 232 V CB -2.499 29.574 31.823 0.418 0.000 0.390 232 V HN 0.841 nan 8.190 nan 0.000 0.974 233 N N 2.160 121.142 118.700 0.469 0.000 2.555 233 N HA 0.487 5.226 4.740 -0.002 0.000 0.244 233 N C -0.648 175.061 175.510 0.331 0.000 1.114 233 N CA -0.238 52.995 53.050 0.304 0.000 0.963 233 N CB 0.212 38.816 38.487 0.194 0.000 1.276 233 N HN 0.778 nan 8.380 nan 0.000 0.510 234 Y N 0.127 120.401 120.300 -0.043 0.000 2.655 234 Y HA 0.672 5.221 4.550 -0.002 0.000 0.336 234 Y C -1.494 174.227 175.900 -0.297 0.000 1.154 234 Y CA -1.223 56.672 58.100 -0.342 0.000 1.055 234 Y CB 1.153 39.094 38.460 -0.865 0.000 1.295 234 Y HN 0.262 nan 8.280 nan 0.000 0.465 235 D N 0.133 120.275 120.400 -0.429 0.000 2.664 235 D HA 0.318 4.957 4.640 -0.002 0.000 0.292 235 D C -1.705 174.340 176.300 -0.424 0.000 1.214 235 D CA -0.789 52.891 54.000 -0.533 0.000 0.932 235 D CB 0.971 41.626 40.800 -0.242 0.000 1.420 235 D HN 0.416 nan 8.370 nan 0.000 0.471 236 F N 0.700 120.525 119.950 -0.209 0.000 2.441 236 F HA 0.209 4.735 4.527 -0.001 0.000 0.337 236 F C 0.618 176.391 175.800 -0.045 0.000 1.182 236 F CA -0.898 56.839 58.000 -0.439 0.000 1.279 236 F CB 0.009 38.622 39.000 -0.644 0.000 1.614 236 F HN 0.141 nan 8.300 nan 0.000 0.574 237 D N 2.209 122.796 120.400 0.310 0.000 2.531 237 D HA -0.097 4.542 4.640 -0.002 0.000 0.239 237 D C 1.350 177.866 176.300 0.360 0.000 1.144 237 D CA 0.535 54.728 54.000 0.323 0.000 0.869 237 D CB 0.879 41.920 40.800 0.401 0.000 1.160 237 D HN 0.418 nan 8.370 nan 0.000 0.484 238 E N 3.080 123.398 120.200 0.197 0.000 2.209 238 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 238 E C 1.446 178.083 176.600 0.062 0.000 0.993 238 E CA 0.595 57.077 56.400 0.138 0.000 0.819 238 E CB 0.092 29.832 29.700 0.067 0.000 0.745 238 E HN 0.705 nan 8.360 nan 0.000 0.477 239 E N -0.528 119.667 120.200 -0.008 0.000 2.171 239 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 239 E C 1.079 177.438 176.600 -0.401 0.000 0.997 239 E CA 1.206 57.460 56.400 -0.244 0.000 0.810 239 E CB 0.050 29.518 29.700 -0.385 0.000 0.738 239 E HN 0.322 nan 8.360 nan 0.000 0.467 240 Y N -2.569 117.762 120.300 0.051 0.000 2.498 240 Y HA 0.180 4.729 4.550 -0.001 0.000 0.259 240 Y C 0.758 176.452 175.900 -0.343 0.000 1.086 240 Y CA -0.009 58.008 58.100 -0.138 0.000 1.287 240 Y CB 0.595 38.957 38.460 -0.164 0.000 1.146 240 Y HN -0.024 nan 8.280 nan 0.000 0.523 241 F N -0.793 119.210 119.950 0.088 0.000 2.698 241 F HA 0.156 4.682 4.527 -0.002 0.000 0.304 241 F C 1.953 177.734 175.800 -0.031 0.000 1.108 241 F CA -0.151 57.854 58.000 0.009 0.000 1.263 241 F CB 0.090 39.105 39.000 0.026 0.000 1.013 241 F HN -0.055 nan 8.300 nan 0.000 0.532 242 S N -0.342 115.410 115.700 0.086 0.000 2.399 242 S HA -0.171 4.298 4.470 -0.002 0.000 0.231 242 S C 1.439 176.045 174.600 0.010 0.000 1.022 242 S CA 1.371 59.592 58.200 0.036 0.000 0.983 242 S CB -0.248 62.953 63.200 0.002 0.000 0.803 242 S HN 0.324 nan 8.310 nan 0.000 0.480 243 N N 1.371 120.066 118.700 -0.009 0.000 2.268 243 N HA 0.173 4.912 4.740 -0.002 0.000 0.204 243 N C -0.615 174.887 175.510 -0.014 0.000 1.124 243 N CA 0.227 53.266 53.050 -0.018 0.000 0.838 243 N CB 0.502 38.970 38.487 -0.033 0.000 0.994 243 N HN 0.403 nan 8.380 nan 0.000 0.489 244 T N 0.565 115.118 114.554 -0.001 0.000 2.845 244 T HA 0.245 4.595 4.350 -0.002 0.000 0.288 244 T C 0.725 175.388 174.700 -0.061 0.000 0.980 244 T CA -0.611 61.481 62.100 -0.012 0.000 1.071 244 T CB 1.454 70.367 68.868 0.075 0.000 0.941 244 T HN 0.154 nan 8.240 nan 0.000 0.487 245 S N 2.545 118.195 115.700 -0.083 0.000 2.593 245 S HA 0.162 4.631 4.470 -0.002 0.000 0.269 245 S C 1.159 175.652 174.600 -0.180 0.000 1.334 245 S CA -0.633 57.513 58.200 -0.091 0.000 1.015 245 S CB 0.740 63.925 63.200 -0.026 0.000 0.912 245 S HN 0.605 nan 8.310 nan 0.000 0.541 246 E N 0.934 121.057 120.200 -0.129 0.000 2.106 246 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 246 E C 1.873 178.383 176.600 -0.150 0.000 0.984 246 E CA 0.824 57.136 56.400 -0.146 0.000 0.806 246 E CB -0.491 29.163 29.700 -0.078 0.000 0.750 246 E HN 0.692 nan 8.360 nan 0.000 0.458 247 L N 0.422 121.583 121.223 -0.104 0.000 2.046 247 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 247 L C 2.460 179.120 176.870 -0.350 0.000 1.077 247 L CA 1.131 55.952 54.840 -0.033 0.000 0.747 247 L CB -0.415 41.731 42.059 0.146 0.000 0.896 247 L HN 0.077 nan 8.230 nan 0.000 0.432 248 A N -0.043 122.261 122.820 -0.859 0.000 1.898 248 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 248 A C 2.283 179.429 177.584 -0.730 0.000 1.181 248 A CA 1.588 52.735 52.037 -1.484 0.000 0.620 248 A CB -0.315 17.898 19.000 -1.312 0.000 0.819 248 A HN 0.302 nan 8.150 nan 0.000 0.442 249 K N -0.597 119.456 120.400 -0.578 0.000 2.063 249 K HA -0.209 4.111 4.320 -0.002 0.000 0.208 249 K C 1.840 178.284 176.600 -0.260 0.000 1.048 249 K CA 1.698 57.584 56.287 -0.668 0.000 0.928 249 K CB -0.275 31.684 32.500 -0.902 0.000 0.713 249 K HN 0.603 nan 8.250 nan 0.000 0.442 250 D N 0.160 120.474 120.400 -0.144 0.000 2.117 250 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 250 D C 1.706 178.045 176.300 0.064 0.000 0.987 250 D CA 0.871 54.898 54.000 0.046 0.000 0.829 250 D CB -0.041 40.855 40.800 0.161 0.000 0.961 250 D HN 0.130 nan 8.370 nan 0.000 0.460 251 F N 0.772 120.544 119.950 -0.297 0.000 2.069 251 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 251 F C 1.991 177.688 175.800 -0.171 0.000 1.113 251 F CA 1.522 59.231 58.000 -0.485 0.000 1.214 251 F CB -0.286 38.392 39.000 -0.535 0.000 0.978 251 F HN 0.013 nan 8.300 nan 0.000 0.474 252 I N 0.095 120.698 120.570 0.055 0.000 2.179 252 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 252 I C 2.571 178.718 176.117 0.050 0.000 1.088 252 I CA 1.464 62.814 61.300 0.083 0.000 1.357 252 I CB -0.543 37.639 38.000 0.303 0.000 1.051 252 I HN 0.080 nan 8.210 nan 0.000 0.409 253 R N 0.394 121.003 120.500 0.180 0.000 2.127 253 R HA -0.173 4.167 4.340 -0.002 0.000 0.238 253 R C 2.284 178.631 176.300 0.079 0.000 1.134 253 R CA 1.266 57.487 56.100 0.201 0.000 0.975 253 R CB -0.291 30.142 30.300 0.221 0.000 0.865 253 R HN 0.243 nan 8.270 nan 0.000 0.447 254 R N 0.027 120.530 120.500 0.005 0.000 2.276 254 R HA 0.062 4.401 4.340 -0.002 0.000 0.203 254 R C 1.722 177.981 176.300 -0.069 0.000 1.017 254 R CA 0.576 56.667 56.100 -0.016 0.000 1.010 254 R CB 0.162 30.456 30.300 -0.010 0.000 0.900 254 R HN 0.199 nan 8.270 nan 0.000 0.469 255 L N -0.890 120.246 121.223 -0.144 0.000 2.388 255 L HA 0.165 4.504 4.340 -0.002 0.000 0.209 255 L C 0.423 177.207 176.870 -0.143 0.000 1.061 255 L CA 0.190 54.936 54.840 -0.156 0.000 0.834 255 L CB 0.199 42.096 42.059 -0.271 0.000 1.029 255 L HN 0.042 nan 8.230 nan 0.000 0.473 256 L N 1.801 122.872 121.223 -0.252 0.000 2.536 256 L HA 0.238 4.577 4.340 -0.002 0.000 0.242 256 L C -0.863 176.043 176.870 0.060 0.000 1.280 256 L CA -0.288 54.256 54.840 -0.493 0.000 1.221 256 L CB 0.031 41.636 42.059 -0.756 0.000 1.449 256 L HN -0.078 nan 8.230 nan 0.000 0.405 257 V N 0.818 120.900 119.914 0.280 0.000 2.495 257 V HA 0.173 4.292 4.120 -0.002 0.000 0.298 257 V C 1.010 177.324 176.094 0.365 0.000 1.031 257 V CA -0.736 61.734 62.300 0.284 0.000 0.871 257 V CB 2.413 34.336 31.823 0.166 0.000 0.988 257 V HN 0.458 nan 8.190 nan 0.000 0.432 258 K N 1.965 122.512 120.400 0.246 0.000 2.025 258 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 258 K C 0.790 177.407 176.600 0.027 0.000 1.049 258 K CA 1.181 57.527 56.287 0.098 0.000 0.933 258 K CB 0.079 32.609 32.500 0.050 0.000 0.714 258 K HN 0.787 nan 8.250 nan 0.000 0.438 259 D N 0.763 121.191 120.400 0.047 0.000 2.346 259 D HA 0.027 4.667 4.640 -0.002 0.000 0.260 259 D C -1.915 174.407 176.300 0.036 0.000 1.252 259 D CA -2.130 51.882 54.000 0.020 0.000 0.895 259 D CB 1.505 42.319 40.800 0.024 0.000 1.097 259 D HN 0.019 nan 8.370 nan 0.000 0.489 260 P HA -0.118 nan 4.420 nan 0.000 0.219 260 P C 0.767 178.086 177.300 0.030 0.000 1.146 260 P CA 1.193 64.309 63.100 0.026 0.000 0.808 260 P CB 0.223 31.919 31.700 -0.008 0.000 0.779 261 K N -0.568 119.842 120.400 0.016 0.000 2.365 261 K HA 0.018 4.337 4.320 -0.002 0.000 0.199 261 K C 1.825 178.443 176.600 0.029 0.000 1.045 261 K CA 0.675 56.971 56.287 0.016 0.000 0.962 261 K CB -0.063 32.439 32.500 0.004 0.000 0.759 261 K HN 0.167 nan 8.250 nan 0.000 0.469 262 R N 0.364 120.888 120.500 0.040 0.000 2.362 262 R HA 0.117 4.456 4.340 -0.002 0.000 0.227 262 R C 0.594 176.929 176.300 0.059 0.000 0.905 262 R CA -0.191 55.937 56.100 0.047 0.000 1.067 262 R CB 0.365 30.695 30.300 0.049 0.000 1.078 262 R HN -0.002 nan 8.270 nan 0.000 0.516 263 R N 1.060 121.601 120.500 0.067 0.000 2.539 263 R HA 0.173 4.512 4.340 -0.002 0.000 0.275 263 R C 0.492 176.824 176.300 0.053 0.000 1.077 263 R CA -0.083 56.061 56.100 0.074 0.000 1.097 263 R CB 0.706 31.070 30.300 0.107 0.000 1.018 263 R HN -0.059 nan 8.270 nan 0.000 0.483 267 A N 0.528 123.482 122.820 0.223 0.000 1.933 267 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 267 A C 1.985 179.663 177.584 0.156 0.000 1.175 267 A CA 2.193 54.354 52.037 0.205 0.000 0.628 267 A CB -0.622 18.492 19.000 0.189 0.000 0.814 267 A HN 0.643 nan 8.150 nan 0.000 0.444 268 Q N 0.004 119.890 119.800 0.143 0.000 2.119 268 Q HA -0.145 4.194 4.340 -0.002 0.000 0.201 268 Q C 2.466 178.584 176.000 0.196 0.000 0.972 268 Q CA 1.810 57.699 55.803 0.143 0.000 0.847 268 Q CB -0.298 28.509 28.738 0.115 0.000 0.903 268 Q HN 0.856 nan 8.270 nan 0.000 0.433 269 S N 0.699 116.510 115.700 0.185 0.000 2.382 269 S HA -0.139 4.330 4.470 -0.002 0.000 0.228 269 S C 1.922 176.757 174.600 0.392 0.000 1.027 269 S CA 0.901 59.261 58.200 0.267 0.000 0.991 269 S CB -0.404 62.894 63.200 0.163 0.000 0.823 269 S HN 0.314 nan 8.310 nan 0.000 0.469 270 L N 0.761 122.131 121.223 0.245 0.000 2.217 270 L HA 0.096 4.435 4.340 -0.002 0.000 0.211 270 L C 2.866 179.830 176.870 0.157 0.000 1.107 270 L CA 1.065 56.007 54.840 0.170 0.000 0.783 270 L CB -0.331 41.774 42.059 0.076 0.000 0.919 270 L HN 0.292 nan 8.230 nan 0.000 0.442 271 E N -1.293 119.010 120.200 0.171 0.000 2.371 271 E HA -0.068 4.281 4.350 -0.002 0.000 0.194 271 E C 0.597 177.305 176.600 0.180 0.000 1.012 271 E CA 0.095 56.577 56.400 0.138 0.000 0.860 271 E CB -0.081 29.683 29.700 0.107 0.000 0.811 271 E HN 0.358 nan 8.360 nan 0.000 0.502 272 H N 0.864 120.052 119.070 0.196 0.000 3.094 272 H HA -0.005 4.550 4.556 -0.002 0.000 0.320 272 H C 0.914 176.369 175.328 0.211 0.000 1.000 272 H CA 0.514 56.714 56.048 0.253 0.000 1.413 272 H CB 0.960 31.003 29.762 0.467 0.000 1.405 272 H HN -0.086 nan 8.280 nan 0.000 0.586 273 S N 4.020 119.699 115.700 -0.036 0.000 2.420 273 S HA -0.194 4.275 4.470 -0.002 0.000 0.237 273 S C 1.692 176.445 174.600 0.255 0.000 1.023 273 S CA 1.069 59.311 58.200 0.070 0.000 0.991 273 S CB -0.235 62.950 63.200 -0.024 0.000 0.792 273 S HN 0.792 nan 8.310 nan 0.000 0.488 274 W N 1.836 123.329 121.300 0.323 0.000 2.402 274 W HA 0.040 4.699 4.660 -0.002 0.000 0.286 274 W C 1.460 177.975 176.519 -0.007 0.000 1.221 274 W CA 0.627 58.061 57.345 0.148 0.000 1.257 274 W CB -0.130 29.393 29.460 0.105 0.000 1.120 274 W HN 0.163 nan 8.180 nan 0.000 0.551 275 I N -0.074 120.496 120.570 0.000 0.000 2.731 275 I HA -0.080 4.089 4.170 -0.002 0.000 0.260 275 I C 2.141 178.195 176.117 -0.104 0.000 1.138 275 I CA 0.998 62.175 61.300 -0.205 0.000 1.461 275 I CB -1.318 36.643 38.000 -0.065 0.000 1.128 275 I HN -0.085 nan 8.210 nan 0.000 0.438 276 K N 1.663 122.068 120.400 0.007 0.000 2.211 276 K HA 0.022 4.341 4.320 -0.002 0.000 0.203 276 K C 1.011 177.593 176.600 -0.029 0.000 1.050 276 K CA 0.359 56.647 56.287 0.001 0.000 0.945 276 K CB 0.092 32.614 32.500 0.037 0.000 0.732 276 K HN 0.238 nan 8.250 nan 0.000 0.451 277 A N 1.394 124.191 122.820 -0.039 0.000 2.587 277 A HA 0.039 4.358 4.320 -0.002 0.000 0.233 277 A C -0.030 177.512 177.584 -0.070 0.000 1.049 277 A CA 0.180 52.189 52.037 -0.047 0.000 0.754 277 A CB -0.146 18.825 19.000 -0.048 0.000 0.977 277 A HN 0.327 nan 8.150 nan 0.000 0.509 278 I N 2.488 123.027 120.570 -0.053 0.000 2.371 278 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 278 I C 0.599 176.678 176.117 -0.064 0.000 1.028 278 I CA -0.103 61.163 61.300 -0.056 0.000 1.345 278 I CB 0.680 38.657 38.000 -0.039 0.000 1.407 278 I HN 0.608 nan 8.210 nan 0.000 0.501 279 R N 3.325 123.778 120.500 -0.079 0.000 2.750 279 R HA 0.525 4.864 4.340 -0.002 0.000 0.281 279 R C 0.032 176.287 176.300 -0.074 0.000 0.972 279 R CA -1.046 55.005 56.100 -0.082 0.000 0.912 279 R CB 1.843 32.075 30.300 -0.113 0.000 1.187 279 R HN 0.662 nan 8.270 nan 0.000 0.464 280 R N 0.000 120.463 120.500 -0.062 0.000 2.786 280 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 280 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 280 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535