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 1ewk_1_B DATA FIRST_RESID 35 DATA SEQUENCE QRSVARMDGD VIIGALFSVH HQPPAEKVPE RKcGEIREQY GIQRVEAMFH DATA SEQUENCE TLDKINADPV LLPNITLGSE IRDScWHSSV ALEQSIEFIR XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK PIAGVIGPGS SSVAIQVQNL LQLFDIPQIA DATA SEQUENCE YSATSIDLSD KTLYKYFLRV VPSDTLQARA MLDIVKRYNW TYVSAVHTEG DATA SEQUENCE NYGESGMDAF KELAAQEGLC IAHSDKIYSN AGEKSFDRLL RKLRERLPKA DATA SEQUENCE RVVVCFCEGM TVRGLLSAMR RLGVVGEFSL IGSDGWADRD EVIEGYEVEA DATA SEQUENCE NGGITIKLQS PEVRSFDDYF LKLRLDTNTR NPWFPEFWQH RFQcRLPGHL DATA SEQUENCE LENPNFKKVc TGNESLEENY VQDSKMGFVI NAIYAMAHGL QNMHHALcPG DATA SEQUENCE HVGLcDAMKP IDGRKLLDFL IKSSFVGVSG EEVWFDEKGD APGRYDIMNL DATA SEQUENCE QYTEANRYDY VHVGTWHEGV LNIDDYKI 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.024 176.000 0.039 0.000 1.003 35 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 35 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 36 R N 1.001 121.531 120.500 0.051 0.000 2.491 36 R HA 0.533 4.870 4.340 -0.004 0.000 0.283 36 R C -0.412 175.958 176.300 0.116 0.000 1.072 36 R CA 0.135 56.296 56.100 0.102 0.000 1.048 36 R CB 0.582 30.946 30.300 0.107 0.000 0.983 36 R HN 0.292 nan 8.270 nan 0.000 0.450 37 S N 1.586 117.380 115.700 0.157 0.000 2.569 37 S HA 0.126 4.594 4.470 -0.004 0.000 0.274 37 S C -0.494 174.119 174.600 0.022 0.000 1.353 37 S CA -0.429 57.774 58.200 0.005 0.000 1.023 37 S CB 1.026 64.096 63.200 -0.216 0.000 0.876 37 S HN 0.390 nan 8.310 nan 0.000 0.540 38 V N 0.998 120.819 119.914 -0.155 0.000 2.808 38 V HA 0.651 4.769 4.120 -0.004 0.000 0.308 38 V C -0.216 175.783 176.094 -0.159 0.000 1.099 38 V CA -1.027 61.240 62.300 -0.054 0.000 0.920 38 V CB 1.796 33.636 31.823 0.029 0.000 1.014 38 V HN 0.972 nan 8.190 nan 0.000 0.425 39 A N 5.201 128.000 122.820 -0.034 0.000 2.269 39 A HA 0.792 5.110 4.320 -0.004 0.000 0.302 39 A C 0.038 177.763 177.584 0.235 0.000 1.266 39 A CA -0.417 51.691 52.037 0.117 0.000 0.894 39 A CB 0.295 19.454 19.000 0.264 0.000 1.147 39 A HN 0.820 nan 8.150 nan 0.000 0.537 40 R N 1.714 122.373 120.500 0.264 0.000 2.803 40 R HA 0.726 5.064 4.340 -0.004 0.000 0.276 40 R C -1.006 175.468 176.300 0.290 0.000 0.978 40 R CA -0.605 55.637 56.100 0.236 0.000 0.939 40 R CB 2.221 32.595 30.300 0.124 0.000 1.179 40 R HN 0.786 nan 8.270 nan 0.000 0.472 41 M N 2.358 122.105 119.600 0.246 0.000 2.182 41 M HA 0.179 4.657 4.480 -0.004 0.000 0.266 41 M C -1.696 174.668 176.300 0.108 0.000 0.989 41 M CA -0.701 54.712 55.300 0.188 0.000 1.003 41 M CB 1.791 34.570 32.600 0.299 0.000 1.812 41 M HN 0.506 nan 8.290 nan 0.000 0.472 42 D N 2.429 122.866 120.400 0.062 0.000 2.362 42 D HA 0.754 5.391 4.640 -0.004 0.000 0.242 42 D C -0.095 176.219 176.300 0.024 0.000 1.132 42 D CA 0.903 54.926 54.000 0.038 0.000 0.907 42 D CB 1.367 42.181 40.800 0.023 0.000 1.195 42 D HN 0.830 nan 8.370 nan 0.000 0.429 43 G N 1.216 110.023 108.800 0.011 0.000 2.495 43 G HA2 0.128 4.085 3.960 -0.004 0.000 0.294 43 G HA3 0.128 4.085 3.960 -0.004 0.000 0.294 43 G C -0.003 174.888 174.900 -0.014 0.000 1.397 43 G CA -0.472 44.625 45.100 -0.005 0.000 0.790 43 G HN 0.374 nan 8.290 nan 0.000 0.486 44 D N -1.172 119.211 120.400 -0.029 0.000 2.144 44 D HA -0.008 4.630 4.640 -0.004 0.000 0.200 44 D C 0.981 177.261 176.300 -0.034 0.000 0.978 44 D CA 1.454 55.434 54.000 -0.032 0.000 0.833 44 D CB 0.337 41.109 40.800 -0.048 0.000 0.961 44 D HN 0.139 nan 8.370 nan 0.000 0.470 45 V N 2.145 122.034 119.914 -0.043 0.000 2.531 45 V HA 0.221 4.339 4.120 -0.004 0.000 0.301 45 V C -0.243 175.828 176.094 -0.039 0.000 1.034 45 V CA -0.812 61.462 62.300 -0.044 0.000 0.865 45 V CB 2.681 34.466 31.823 -0.062 0.000 0.995 45 V HN -0.081 nan 8.190 nan 0.000 0.424 46 I N 5.634 126.185 120.570 -0.032 0.000 2.331 46 I HA 0.462 4.630 4.170 -0.004 0.000 0.292 46 I C -0.040 176.040 176.117 -0.060 0.000 0.998 46 I CA -0.376 60.907 61.300 -0.027 0.000 1.267 46 I CB 1.421 39.418 38.000 -0.005 0.000 1.386 46 I HN 0.444 nan 8.210 nan 0.000 0.476 47 I N 5.137 125.669 120.570 -0.063 0.000 2.339 47 I HA 0.401 4.568 4.170 -0.004 0.000 0.290 47 I C 0.879 176.918 176.117 -0.130 0.000 0.994 47 I CA -0.391 60.847 61.300 -0.103 0.000 1.191 47 I CB 1.803 39.754 38.000 -0.082 0.000 1.343 47 I HN 0.625 nan 8.210 nan 0.000 0.458 48 G N 4.340 112.974 108.800 -0.276 0.000 2.507 48 G HA2 0.725 4.682 3.960 -0.004 0.000 0.271 48 G HA3 0.725 4.682 3.960 -0.004 0.000 0.271 48 G C -0.866 173.880 174.900 -0.257 0.000 1.189 48 G CA -0.287 44.574 45.100 -0.399 0.000 0.859 48 G HN 0.786 nan 8.290 nan 0.000 0.542 49 A N 0.227 123.002 122.820 -0.075 0.000 2.574 49 A HA 0.712 5.030 4.320 -0.004 0.000 0.297 49 A C -1.164 176.321 177.584 -0.166 0.000 1.062 49 A CA -0.549 51.336 52.037 -0.255 0.000 0.686 49 A CB 1.333 20.055 19.000 -0.463 0.000 1.285 49 A HN 0.686 nan 8.150 nan 0.000 0.403 50 L N 1.888 122.894 121.223 -0.362 0.000 2.372 50 L HA 0.675 5.013 4.340 -0.004 0.000 0.274 50 L C -1.568 175.139 176.870 -0.272 0.000 0.988 50 L CA -0.198 54.544 54.840 -0.165 0.000 0.833 50 L CB 1.410 43.474 42.059 0.009 0.000 1.236 50 L HN 0.666 nan 8.230 nan 0.000 0.410 51 F N 0.175 120.204 119.950 0.132 0.000 2.577 51 F HA 0.301 4.826 4.527 -0.004 0.000 0.318 51 F C 0.751 176.602 175.800 0.087 0.000 1.065 51 F CA -1.026 57.050 58.000 0.127 0.000 0.929 51 F CB 2.179 41.197 39.000 0.031 0.000 1.237 51 F HN 0.171 nan 8.300 nan 0.000 0.468 52 S N 1.279 117.215 115.700 0.392 0.000 4.183 52 S HA 0.208 4.675 4.470 -0.004 0.000 0.195 52 S C 1.085 175.706 174.600 0.036 0.000 1.421 52 S CA -0.280 58.084 58.200 0.274 0.000 0.920 52 S CB -0.635 62.852 63.200 0.478 0.000 1.525 52 S HN 0.468 nan 8.310 nan 0.000 0.447 53 V N 2.784 122.630 119.914 -0.113 0.000 2.490 53 V HA -0.079 4.039 4.120 -0.004 0.000 0.250 53 V C 0.730 176.518 176.094 -0.511 0.000 1.061 53 V CA 1.570 63.618 62.300 -0.421 0.000 1.064 53 V CB -0.774 30.497 31.823 -0.919 0.000 0.670 53 V HN 0.711 nan 8.190 nan 0.000 0.461 54 H N -2.702 116.257 119.070 -0.184 0.000 2.855 54 H HA 0.564 5.118 4.556 -0.004 0.000 0.363 54 H C -0.034 175.230 175.328 -0.106 0.000 1.185 54 H CA -0.922 55.050 56.048 -0.127 0.000 1.174 54 H CB 0.751 30.484 29.762 -0.049 0.000 1.857 54 H HN 0.108 nan 8.280 nan 0.000 0.565 55 H N 0.679 119.805 119.070 0.094 0.000 2.603 55 H HA 0.048 4.601 4.556 -0.004 0.000 0.370 55 H C 0.169 175.551 175.328 0.091 0.000 1.225 55 H CA -0.289 55.777 56.048 0.031 0.000 1.410 55 H CB 0.967 30.709 29.762 -0.032 0.000 1.495 55 H HN 0.657 nan 8.280 nan 0.000 0.602 56 Q N 1.456 121.410 119.800 0.256 0.000 2.454 56 Q HA 0.238 4.575 4.340 -0.004 0.000 0.247 56 Q C -2.590 173.464 176.000 0.091 0.000 1.028 56 Q CA -1.711 54.216 55.803 0.208 0.000 0.910 56 Q CB -0.169 28.754 28.738 0.308 0.000 1.276 56 Q HN 0.219 nan 8.270 nan 0.000 0.489 57 P HA 0.175 nan 4.420 nan 0.000 0.271 57 P C -2.425 174.849 177.300 -0.044 0.000 1.218 57 P CA -0.991 62.074 63.100 -0.059 0.000 0.780 57 P CB -0.062 31.547 31.700 -0.151 0.000 0.901 58 P HA -0.021 nan 4.420 nan 0.000 0.269 58 P C 0.699 177.984 177.300 -0.024 0.000 1.215 58 P CA 0.201 63.291 63.100 -0.017 0.000 0.780 58 P CB 0.325 32.014 31.700 -0.017 0.000 0.898 59 A N 3.440 126.258 122.820 -0.004 0.000 1.915 59 A HA -0.267 4.050 4.320 -0.004 0.000 0.220 59 A C 1.760 179.339 177.584 -0.009 0.000 1.198 59 A CA 2.202 54.242 52.037 0.005 0.000 0.647 59 A CB -1.194 17.817 19.000 0.019 0.000 0.825 59 A HN 0.700 nan 8.150 nan 0.000 0.456 60 E N -0.632 119.562 120.200 -0.010 0.000 2.478 60 E HA -0.101 4.246 4.350 -0.004 0.000 0.198 60 E C 0.759 177.347 176.600 -0.020 0.000 1.046 60 E CA 0.850 57.243 56.400 -0.011 0.000 0.870 60 E CB -0.159 29.537 29.700 -0.008 0.000 0.818 60 E HN 0.481 nan 8.360 nan 0.000 0.527 61 K N 0.823 121.203 120.400 -0.033 0.000 2.358 61 K HA 0.185 4.503 4.320 -0.004 0.000 0.197 61 K C 1.841 178.401 176.600 -0.067 0.000 1.025 61 K CA 0.031 56.294 56.287 -0.041 0.000 1.104 61 K CB 0.489 32.966 32.500 -0.038 0.000 0.855 61 K HN 0.014 nan 8.250 nan 0.000 0.531 62 V N 1.880 121.743 119.914 -0.086 0.000 2.295 62 V HA -0.172 3.946 4.120 -0.004 0.000 0.246 62 V C -0.834 175.219 176.094 -0.067 0.000 1.049 62 V CA 1.797 64.016 62.300 -0.135 0.000 1.024 62 V CB -1.166 30.585 31.823 -0.120 0.000 0.648 62 V HN 0.140 nan 8.190 nan 0.000 0.447 63 P HA -0.198 nan 4.420 nan 0.000 0.216 63 P C 1.461 178.754 177.300 -0.012 0.000 1.150 63 P CA 1.696 64.791 63.100 -0.009 0.000 0.843 63 P CB -0.090 31.609 31.700 -0.003 0.000 0.787 64 E N -0.865 119.323 120.200 -0.020 0.000 2.479 64 E HA 0.040 4.387 4.350 -0.004 0.000 0.193 64 E C 0.074 176.661 176.600 -0.023 0.000 1.049 64 E CA -0.222 56.169 56.400 -0.016 0.000 0.870 64 E CB -0.358 29.334 29.700 -0.014 0.000 0.944 64 E HN 0.020 nan 8.360 nan 0.000 0.492 65 R N 1.081 121.556 120.500 -0.041 0.000 3.333 65 R HA -0.174 4.164 4.340 -0.004 0.000 0.256 65 R C -0.534 175.740 176.300 -0.044 0.000 1.010 65 R CA 0.869 56.939 56.100 -0.050 0.000 0.680 65 R CB -1.832 28.456 30.300 -0.020 0.000 1.102 65 R HN 0.233 nan 8.270 nan 0.000 0.440 66 K N 1.332 121.703 120.400 -0.049 0.000 2.268 66 K HA 0.237 4.555 4.320 -0.004 0.000 0.276 66 K C 0.157 176.728 176.600 -0.048 0.000 1.080 66 K CA -0.584 55.678 56.287 -0.042 0.000 0.910 66 K CB 0.642 33.125 32.500 -0.029 0.000 1.163 66 K HN 0.210 nan 8.250 nan 0.000 0.465 67 c N 2.831 121.395 118.600 -0.061 0.000 2.633 67 c HA 0.362 4.929 4.570 -0.004 0.000 0.345 67 c C 1.601 175.694 174.090 0.005 0.000 1.384 67 c CA -0.617 55.692 56.329 -0.033 0.000 2.418 67 c CB 0.391 42.866 42.510 -0.058 0.000 2.425 67 c HN 1.034 nan 8.230 nan 0.000 0.705 68 G N -0.487 108.365 108.800 0.086 0.000 2.582 68 G HA2 0.350 4.307 3.960 -0.004 0.000 0.232 68 G HA3 0.350 4.307 3.960 -0.004 0.000 0.232 68 G C -0.420 174.594 174.900 0.191 0.000 1.458 68 G CA -0.258 44.912 45.100 0.117 0.000 1.062 68 G HN 0.850 nan 8.290 nan 0.000 0.566 69 E N -0.967 119.347 120.200 0.190 0.000 2.404 69 E HA 0.146 4.494 4.350 -0.004 0.000 0.261 69 E C 0.041 176.720 176.600 0.132 0.000 1.074 69 E CA -0.366 56.129 56.400 0.159 0.000 0.917 69 E CB 0.786 30.540 29.700 0.090 0.000 0.965 69 E HN 0.281 nan 8.360 nan 0.000 0.433 70 I N 2.712 123.241 120.570 -0.068 0.000 2.696 70 I HA 0.060 4.227 4.170 -0.004 0.000 0.284 70 I C -0.149 175.809 176.117 -0.265 0.000 1.129 70 I CA 0.121 61.244 61.300 -0.295 0.000 1.410 70 I CB 0.242 38.109 38.000 -0.222 0.000 1.399 70 I HN 0.490 nan 8.210 nan 0.000 0.579 71 R N 5.704 126.028 120.500 -0.294 0.000 2.732 71 R HA 0.312 4.649 4.340 -0.004 0.000 0.278 71 R C -0.037 176.202 176.300 -0.102 0.000 0.976 71 R CA -0.658 55.305 56.100 -0.229 0.000 0.963 71 R CB 1.887 31.965 30.300 -0.371 0.000 1.150 71 R HN 0.702 nan 8.270 nan 0.000 0.478 72 E N 1.238 121.434 120.200 -0.006 0.000 2.121 72 E HA -0.096 4.251 4.350 -0.004 0.000 0.194 72 E C 1.016 177.566 176.600 -0.083 0.000 0.940 72 E CA 0.352 56.751 56.400 -0.001 0.000 0.884 72 E CB 0.305 30.126 29.700 0.202 0.000 0.874 72 E HN 0.481 nan 8.360 nan 0.000 0.471 73 Q N -0.208 119.576 119.800 -0.028 0.000 2.050 73 Q HA -0.135 4.202 4.340 -0.004 0.000 0.202 73 Q C 1.615 177.547 176.000 -0.113 0.000 0.980 73 Q CA 1.686 57.440 55.803 -0.081 0.000 0.840 73 Q CB -0.300 28.435 28.738 -0.005 0.000 0.898 73 Q HN 0.394 nan 8.270 nan 0.000 0.424 74 Y N -1.081 119.108 120.300 -0.184 0.000 2.523 74 Y HA 0.206 4.753 4.550 -0.005 0.000 0.279 74 Y C 1.667 177.478 175.900 -0.148 0.000 1.139 74 Y CA 0.676 58.695 58.100 -0.135 0.000 1.296 74 Y CB 0.118 38.494 38.460 -0.139 0.000 1.045 74 Y HN 0.145 nan 8.280 nan 0.000 0.538 75 G N -0.882 107.870 108.800 -0.081 0.000 2.446 75 G HA2 0.055 4.013 3.960 -0.004 0.000 0.202 75 G HA3 0.055 4.013 3.960 -0.004 0.000 0.202 75 G C 1.268 176.032 174.900 -0.226 0.000 1.842 75 G CA 0.086 45.090 45.100 -0.161 0.000 0.703 75 G HN -0.036 nan 8.290 nan 0.000 0.731 76 I N 1.541 121.983 120.570 -0.214 0.000 2.185 76 I HA -0.222 3.946 4.170 -0.004 0.000 0.246 76 I C 2.780 178.837 176.117 -0.100 0.000 1.088 76 I CA 1.482 62.691 61.300 -0.153 0.000 1.347 76 I CB -1.080 36.645 38.000 -0.459 0.000 1.041 76 I HN 0.374 nan 8.210 nan 0.000 0.415 77 Q N -0.126 119.528 119.800 -0.243 0.000 2.170 77 Q HA -0.173 4.165 4.340 -0.004 0.000 0.203 77 Q C 2.380 178.189 176.000 -0.319 0.000 0.976 77 Q CA 1.231 56.858 55.803 -0.294 0.000 0.858 77 Q CB -0.033 28.446 28.738 -0.432 0.000 0.907 77 Q HN 0.518 nan 8.270 nan 0.000 0.433 78 R N -0.465 119.724 120.500 -0.518 0.000 2.093 78 R HA -0.039 4.298 4.340 -0.004 0.000 0.224 78 R C 2.307 178.090 176.300 -0.862 0.000 1.101 78 R CA 0.809 56.363 56.100 -0.909 0.000 0.979 78 R CB -0.112 29.349 30.300 -1.397 0.000 0.877 78 R HN 0.062 nan 8.270 nan 0.000 0.441 79 V N 1.569 121.197 119.914 -0.477 0.000 2.295 79 V HA -0.221 3.897 4.120 -0.004 0.000 0.246 79 V C 2.157 178.255 176.094 0.007 0.000 1.049 79 V CA 1.740 63.982 62.300 -0.098 0.000 1.024 79 V CB -0.342 31.596 31.823 0.192 0.000 0.648 79 V HN 0.259 nan 8.190 nan 0.000 0.447 80 E N 0.180 120.519 120.200 0.232 0.000 2.150 80 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 80 E C 2.343 179.237 176.600 0.489 0.000 0.985 80 E CA 1.336 58.063 56.400 0.546 0.000 0.814 80 E CB -0.488 29.677 29.700 0.776 0.000 0.752 80 E HN 0.574 nan 8.360 nan 0.000 0.466 81 A N 1.089 124.091 122.820 0.304 0.000 1.933 81 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 81 A C 2.242 179.886 177.584 0.101 0.000 1.175 81 A CA 1.787 53.936 52.037 0.188 0.000 0.628 81 A CB -0.470 18.357 19.000 -0.287 0.000 0.814 81 A HN 0.271 nan 8.150 nan 0.000 0.444 82 M N -1.632 117.981 119.600 0.022 0.000 2.132 82 M HA -0.019 4.459 4.480 -0.004 0.000 0.263 82 M C 1.885 178.228 176.300 0.072 0.000 1.065 82 M CA 1.702 57.023 55.300 0.035 0.000 1.122 82 M CB -0.304 32.343 32.600 0.079 0.000 1.365 82 M HN 0.428 nan 8.290 nan 0.000 0.411 83 F N -0.895 119.124 119.950 0.115 0.000 2.095 83 F HA -0.301 4.224 4.527 -0.004 0.000 0.298 83 F C 2.599 178.376 175.800 -0.038 0.000 1.104 83 F CA 1.514 59.560 58.000 0.077 0.000 1.232 83 F CB -0.610 38.486 39.000 0.160 0.000 0.987 83 F HN 0.365 nan 8.300 nan 0.000 0.475 84 H N 0.074 119.102 119.070 -0.070 0.000 2.321 84 H HA -0.143 4.410 4.556 -0.004 0.000 0.300 84 H C 2.080 177.310 175.328 -0.163 0.000 1.087 84 H CA 2.377 58.154 56.048 -0.451 0.000 1.319 84 H CB -0.662 28.577 29.762 -0.871 0.000 1.379 84 H HN 0.026 nan 8.280 nan 0.000 0.501 85 T N 1.172 115.595 114.554 -0.218 0.000 2.746 85 T HA -0.100 4.248 4.350 -0.004 0.000 0.267 85 T C 2.290 176.830 174.700 -0.265 0.000 1.039 85 T CA 1.422 63.370 62.100 -0.253 0.000 1.142 85 T CB -0.289 68.511 68.868 -0.112 0.000 0.866 85 T HN 0.244 nan 8.240 nan 0.000 0.444 86 L N 0.834 121.967 121.223 -0.149 0.000 2.093 86 L HA -0.102 4.235 4.340 -0.004 0.000 0.208 86 L C 2.502 179.304 176.870 -0.112 0.000 1.085 86 L CA 1.111 55.878 54.840 -0.122 0.000 0.755 86 L CB -0.640 41.412 42.059 -0.012 0.000 0.904 86 L HN 0.171 nan 8.230 nan 0.000 0.435 87 D N 0.328 120.673 120.400 -0.093 0.000 2.104 87 D HA -0.219 4.419 4.640 -0.004 0.000 0.194 87 D C 2.110 178.343 176.300 -0.112 0.000 0.994 87 D CA 1.292 55.247 54.000 -0.075 0.000 0.830 87 D CB -0.026 40.748 40.800 -0.044 0.000 0.959 87 D HN 0.207 nan 8.370 nan 0.000 0.452 88 K N 0.366 120.646 120.400 -0.201 0.000 2.026 88 K HA -0.080 4.238 4.320 -0.004 0.000 0.208 88 K C 2.277 178.816 176.600 -0.101 0.000 1.048 88 K CA 0.774 56.969 56.287 -0.153 0.000 0.929 88 K CB -0.125 32.246 32.500 -0.215 0.000 0.713 88 K HN 0.086 nan 8.250 nan 0.000 0.439 89 I N 1.491 121.957 120.570 -0.174 0.000 2.315 89 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 89 I C 1.464 177.506 176.117 -0.126 0.000 1.117 89 I CA 0.846 62.036 61.300 -0.184 0.000 1.404 89 I CB -0.282 37.517 38.000 -0.335 0.000 1.071 89 I HN 0.211 nan 8.210 nan 0.000 0.419 90 N N 0.973 119.608 118.700 -0.109 0.000 2.550 90 N HA -0.015 4.722 4.740 -0.004 0.000 0.186 90 N C 1.253 176.731 175.510 -0.053 0.000 1.110 90 N CA 0.949 53.952 53.050 -0.078 0.000 0.912 90 N CB 0.122 38.572 38.487 -0.062 0.000 0.968 90 N HN 0.316 nan 8.380 nan 0.000 0.448 91 A N -0.575 122.218 122.820 -0.045 0.000 2.470 91 A HA 0.075 4.392 4.320 -0.004 0.000 0.251 91 A C 0.239 177.815 177.584 -0.013 0.000 1.245 91 A CA -0.309 51.715 52.037 -0.022 0.000 0.932 91 A CB 0.362 19.356 19.000 -0.011 0.000 1.037 91 A HN -0.055 nan 8.150 nan 0.000 0.522 92 D N 1.177 121.564 120.400 -0.022 0.000 2.347 92 D HA 0.218 4.855 4.640 -0.004 0.000 0.235 92 D C -1.567 174.726 176.300 -0.012 0.000 1.149 92 D CA -1.667 52.331 54.000 -0.004 0.000 0.850 92 D CB 1.662 42.464 40.800 0.003 0.000 1.061 92 D HN 0.106 nan 8.370 nan 0.000 0.487 93 P HA -0.078 nan 4.420 nan 0.000 0.223 93 P C 1.196 178.502 177.300 0.010 0.000 1.151 93 P CA 0.332 63.434 63.100 0.004 0.000 0.787 93 P CB 0.746 32.453 31.700 0.012 0.000 0.788 94 V N -0.765 119.160 119.914 0.017 0.000 3.125 94 V HA 0.044 4.161 4.120 -0.004 0.000 0.249 94 V C 1.255 177.355 176.094 0.009 0.000 1.113 94 V CA 0.398 62.718 62.300 0.032 0.000 1.106 94 V CB -0.294 31.562 31.823 0.054 0.000 0.768 94 V HN 0.015 nan 8.190 nan 0.000 0.468 95 L N 1.135 122.337 121.223 -0.036 0.000 2.262 95 L HA 0.530 4.867 4.340 -0.004 0.000 0.288 95 L C 0.013 176.793 176.870 -0.149 0.000 1.035 95 L CA -0.379 54.384 54.840 -0.129 0.000 0.820 95 L CB 0.360 42.313 42.059 -0.176 0.000 1.204 95 L HN 0.222 nan 8.230 nan 0.000 0.424 96 L N 6.975 128.092 121.223 -0.177 0.000 3.713 96 L HA -0.244 4.094 4.340 -0.004 0.000 0.499 96 L C -1.385 175.404 176.870 -0.135 0.000 1.281 96 L CA -0.377 54.347 54.840 -0.194 0.000 0.796 96 L CB -0.952 40.976 42.059 -0.218 0.000 1.535 96 L HN 0.558 nan 8.230 nan 0.000 0.851 97 P HA -0.198 nan 4.420 nan 0.000 0.217 97 P C 0.608 177.873 177.300 -0.058 0.000 1.162 97 P CA 2.038 65.108 63.100 -0.051 0.000 0.901 97 P CB 0.066 31.757 31.700 -0.015 0.000 0.793 98 N N -1.865 116.789 118.700 -0.076 0.000 2.282 98 N HA 0.269 5.006 4.740 -0.004 0.000 0.240 98 N C -0.399 175.054 175.510 -0.094 0.000 1.182 98 N CA -0.012 52.999 53.050 -0.066 0.000 0.874 98 N CB 0.258 38.724 38.487 -0.035 0.000 1.126 98 N HN 0.133 nan 8.380 nan 0.000 0.516 99 I N 0.808 121.298 120.570 -0.133 0.000 2.468 99 I HA 0.228 4.395 4.170 -0.004 0.000 0.285 99 I C -0.146 175.899 176.117 -0.120 0.000 1.039 99 I CA -0.855 60.359 61.300 -0.144 0.000 1.074 99 I CB 1.750 39.612 38.000 -0.230 0.000 1.228 99 I HN 0.026 nan 8.210 nan 0.000 0.436 100 T N 4.818 119.319 114.554 -0.088 0.000 2.909 100 T HA 0.661 5.008 4.350 -0.004 0.000 0.289 100 T C -0.303 174.352 174.700 -0.075 0.000 1.005 100 T CA -0.693 61.361 62.100 -0.076 0.000 1.084 100 T CB 1.288 70.126 68.868 -0.050 0.000 0.975 100 T HN 0.313 nan 8.240 nan 0.000 0.509 101 L N 2.206 123.383 121.223 -0.077 0.000 2.309 101 L HA 0.712 5.049 4.340 -0.004 0.000 0.282 101 L C 0.904 177.756 176.870 -0.030 0.000 1.036 101 L CA -0.816 53.982 54.840 -0.070 0.000 0.806 101 L CB 1.503 43.500 42.059 -0.103 0.000 1.220 101 L HN 1.006 nan 8.230 nan 0.000 0.429 102 G N 0.887 109.680 108.800 -0.012 0.000 3.013 102 G HA2 0.744 4.701 3.960 -0.004 0.000 0.278 102 G HA3 0.744 4.701 3.960 -0.004 0.000 0.278 102 G C -1.123 173.801 174.900 0.040 0.000 1.353 102 G CA -0.372 44.747 45.100 0.031 0.000 1.043 102 G HN 0.603 nan 8.290 nan 0.000 0.523 103 S N -1.716 114.036 115.700 0.087 0.000 2.579 103 S HA 0.676 5.143 4.470 -0.004 0.000 0.272 103 S C -1.230 173.438 174.600 0.113 0.000 1.141 103 S CA -0.753 57.493 58.200 0.075 0.000 0.843 103 S CB 2.444 65.681 63.200 0.062 0.000 1.122 103 S HN 0.715 nan 8.310 nan 0.000 0.468 104 E N 1.687 121.959 120.200 0.121 0.000 2.580 104 E HA 0.410 4.757 4.350 -0.004 0.000 0.248 104 E C -1.375 175.381 176.600 0.260 0.000 1.018 104 E CA -0.500 56.022 56.400 0.204 0.000 0.775 104 E CB 0.577 30.442 29.700 0.275 0.000 1.378 104 E HN 0.713 nan 8.360 nan 0.000 0.401 105 I N 4.222 124.918 120.570 0.210 0.000 2.312 105 I HA 0.368 4.536 4.170 -0.004 0.000 0.291 105 I C 0.399 176.737 176.117 0.368 0.000 1.031 105 I CA -0.349 61.098 61.300 0.245 0.000 1.293 105 I CB 0.838 38.979 38.000 0.235 0.000 1.403 105 I HN 0.281 nan 8.210 nan 0.000 0.484 106 R N 3.247 123.912 120.500 0.275 0.000 2.832 106 R HA 0.379 4.716 4.340 -0.004 0.000 0.271 106 R C -0.903 175.506 176.300 0.182 0.000 0.996 106 R CA -1.007 55.238 56.100 0.242 0.000 0.977 106 R CB 1.600 31.871 30.300 -0.048 0.000 1.168 106 R HN 0.438 nan 8.270 nan 0.000 0.482 107 D N 0.035 120.543 120.400 0.179 0.000 2.277 107 D HA 0.048 4.686 4.640 -0.004 0.000 0.249 107 D C 0.551 176.898 176.300 0.078 0.000 1.134 107 D CA 0.026 54.061 54.000 0.058 0.000 0.863 107 D CB 1.414 42.252 40.800 0.064 0.000 1.143 107 D HN 0.517 nan 8.370 nan 0.000 0.458 108 S N 1.394 117.149 115.700 0.093 0.000 2.502 108 S HA -0.010 4.457 4.470 -0.004 0.000 0.215 108 S C 1.237 175.925 174.600 0.147 0.000 1.009 108 S CA 0.125 58.384 58.200 0.099 0.000 0.908 108 S CB -0.503 62.751 63.200 0.089 0.000 0.801 108 S HN 0.662 nan 8.310 nan 0.000 0.505 109 c N 1.409 120.114 118.600 0.175 0.000 4.184 109 c HA -0.160 4.408 4.570 -0.004 0.000 0.295 109 c C 0.761 175.058 174.090 0.345 0.000 1.477 109 c CA 0.517 56.976 56.329 0.217 0.000 2.037 109 c CB -3.105 39.497 42.510 0.154 0.000 1.282 109 c HN 0.897 nan 8.230 nan 0.000 0.783 110 W N -0.046 121.316 121.300 0.103 0.000 6.170 110 W HA -0.203 4.455 4.660 -0.003 0.000 0.394 110 W C 0.110 176.715 176.519 0.144 0.000 1.480 110 W CA 2.022 59.429 57.345 0.103 0.000 1.027 110 W CB -1.159 28.346 29.460 0.075 0.000 2.638 110 W HN 0.846 nan 8.180 nan 0.000 1.547 111 H N -0.037 119.072 119.070 0.065 0.000 3.029 111 H HA 0.138 4.692 4.556 -0.004 0.000 0.358 111 H C 1.215 176.534 175.328 -0.016 0.000 1.129 111 H CA 0.597 56.664 56.048 0.033 0.000 1.230 111 H CB 1.547 31.358 29.762 0.083 0.000 1.827 111 H HN -0.113 nan 8.280 nan 0.000 0.530 112 S N 2.263 117.785 115.700 -0.296 0.000 2.382 112 S HA -0.214 4.254 4.470 -0.004 0.000 0.228 112 S C 1.987 176.613 174.600 0.043 0.000 1.027 112 S CA 1.637 59.760 58.200 -0.129 0.000 0.991 112 S CB -0.342 62.746 63.200 -0.187 0.000 0.823 112 S HN 0.607 nan 8.310 nan 0.000 0.469 113 S N 1.687 117.531 115.700 0.239 0.000 2.368 113 S HA -0.041 4.426 4.470 -0.004 0.000 0.225 113 S C 1.866 176.544 174.600 0.129 0.000 1.030 113 S CA 1.096 59.415 58.200 0.198 0.000 0.999 113 S CB -1.070 62.270 63.200 0.234 0.000 0.844 113 S HN 0.395 nan 8.310 nan 0.000 0.459 114 V N 2.563 122.573 119.914 0.159 0.000 2.379 114 V HA -0.007 4.110 4.120 -0.004 0.000 0.245 114 V C 3.154 179.279 176.094 0.051 0.000 1.044 114 V CA 1.444 63.794 62.300 0.083 0.000 1.036 114 V CB -1.485 30.392 31.823 0.089 0.000 0.664 114 V HN 0.658 nan 8.190 nan 0.000 0.453 115 A N -0.193 122.661 122.820 0.056 0.000 1.902 115 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 115 A C 2.233 179.821 177.584 0.007 0.000 1.181 115 A CA 1.769 53.818 52.037 0.020 0.000 0.623 115 A CB -0.512 18.485 19.000 -0.005 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.443 116 L N -0.903 120.329 121.223 0.015 0.000 2.056 116 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 116 L C 2.703 179.569 176.870 -0.006 0.000 1.078 116 L CA 1.654 56.502 54.840 0.013 0.000 0.749 116 L CB -0.452 41.620 42.059 0.022 0.000 0.901 116 L HN 0.612 nan 8.230 nan 0.000 0.433 117 E N -0.164 120.034 120.200 -0.003 0.000 2.058 117 E HA -0.271 4.076 4.350 -0.004 0.000 0.194 117 E C 2.116 178.674 176.600 -0.070 0.000 0.997 117 E CA 1.306 57.693 56.400 -0.021 0.000 0.801 117 E CB 0.122 29.819 29.700 -0.005 0.000 0.746 117 E HN 0.438 nan 8.360 nan 0.000 0.450 118 Q N 0.035 119.778 119.800 -0.095 0.000 2.172 118 Q HA -0.017 4.320 4.340 -0.004 0.000 0.200 118 Q C 2.298 178.072 176.000 -0.376 0.000 0.964 118 Q CA 0.898 56.568 55.803 -0.222 0.000 0.855 118 Q CB 0.025 28.646 28.738 -0.195 0.000 0.918 118 Q HN 0.175 nan 8.270 nan 0.000 0.444 119 S N 0.844 116.442 115.700 -0.170 0.000 2.402 119 S HA -0.039 4.429 4.470 -0.004 0.000 0.229 119 S C 1.888 176.461 174.600 -0.046 0.000 1.021 119 S CA 0.413 58.603 58.200 -0.017 0.000 0.974 119 S CB 0.008 63.264 63.200 0.094 0.000 0.800 119 S HN 0.254 nan 8.310 nan 0.000 0.484 120 I N 2.035 122.557 120.570 -0.080 0.000 2.286 120 I HA -0.109 4.059 4.170 -0.004 0.000 0.248 120 I C 2.319 178.368 176.117 -0.113 0.000 1.115 120 I CA 1.283 62.532 61.300 -0.085 0.000 1.392 120 I CB -1.147 36.821 38.000 -0.054 0.000 1.065 120 I HN 0.262 nan 8.210 nan 0.000 0.418 121 E N 0.285 120.388 120.200 -0.161 0.000 2.153 121 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 121 E C 2.203 178.736 176.600 -0.111 0.000 0.988 121 E CA 1.017 57.319 56.400 -0.163 0.000 0.811 121 E CB -0.327 29.240 29.700 -0.221 0.000 0.746 121 E HN 0.357 nan 8.360 nan 0.000 0.466 122 F N 0.858 120.756 119.950 -0.086 0.000 2.102 122 F HA -0.137 4.387 4.527 -0.005 0.000 0.298 122 F C 2.249 177.952 175.800 -0.161 0.000 1.105 122 F CA 0.916 58.855 58.000 -0.102 0.000 1.239 122 F CB -0.765 38.174 39.000 -0.102 0.000 0.991 122 F HN 0.064 nan 8.300 nan 0.000 0.474 123 I N -1.920 118.613 120.570 -0.062 0.000 3.564 123 I HA 0.083 4.251 4.170 -0.004 0.000 0.294 123 I C 1.243 177.227 176.117 -0.221 0.000 1.289 123 I CA 0.305 61.416 61.300 -0.315 0.000 1.325 123 I CB -0.906 36.582 38.000 -0.854 0.000 1.039 123 I HN -0.108 nan 8.210 nan 0.000 0.474 155 P HA 0.299 nan 4.420 nan 0.000 0.278 155 P C -0.316 176.972 177.300 -0.021 0.000 1.238 155 P CA -0.575 62.525 63.100 -0.001 0.000 0.794 155 P CB 0.609 32.310 31.700 0.001 0.000 0.955 156 I N 1.810 122.352 120.570 -0.047 0.000 2.556 156 I HA 0.005 4.172 4.170 -0.004 0.000 0.284 156 I C 1.638 177.692 176.117 -0.105 0.000 1.114 156 I CA 0.026 61.257 61.300 -0.115 0.000 1.418 156 I CB 0.429 38.272 38.000 -0.262 0.000 1.394 156 I HN 0.547 nan 8.210 nan 0.000 0.552 157 A N 5.449 128.212 122.820 -0.094 0.000 1.930 157 A HA 0.397 4.714 4.320 -0.004 0.000 0.215 157 A C 1.053 178.592 177.584 -0.074 0.000 1.176 157 A CA 1.127 53.127 52.037 -0.063 0.000 0.632 157 A CB -0.124 18.846 19.000 -0.049 0.000 0.819 157 A HN 0.842 nan 8.150 nan 0.000 0.445 158 G N -2.687 106.036 108.800 -0.128 0.000 2.608 158 G HA2 0.493 4.450 3.960 -0.004 0.000 0.291 158 G HA3 0.493 4.450 3.960 -0.004 0.000 0.291 158 G C -1.811 172.953 174.900 -0.226 0.000 1.425 158 G CA -0.146 44.874 45.100 -0.133 0.000 0.787 158 G HN 0.408 nan 8.290 nan 0.000 0.484 159 V N 0.957 120.748 119.914 -0.204 0.000 2.656 159 V HA 0.503 4.621 4.120 -0.004 0.000 0.307 159 V C -0.641 175.369 176.094 -0.141 0.000 1.051 159 V CA -0.853 61.296 62.300 -0.251 0.000 0.893 159 V CB 1.805 33.461 31.823 -0.279 0.000 0.999 159 V HN 0.613 nan 8.190 nan 0.000 0.426 160 I N 4.024 124.517 120.570 -0.128 0.000 2.336 160 I HA 0.773 4.940 4.170 -0.004 0.000 0.292 160 I C 0.773 176.871 176.117 -0.033 0.000 0.991 160 I CA 0.552 61.837 61.300 -0.026 0.000 1.227 160 I CB 0.490 38.504 38.000 0.023 0.000 1.366 160 I HN 0.946 nan 8.210 nan 0.000 0.466 161 G N 8.713 117.516 108.800 0.005 0.000 2.526 161 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.250 161 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.250 161 G C -3.134 171.706 174.900 -0.101 0.000 1.289 161 G CA -0.877 44.167 45.100 -0.093 0.000 0.947 161 G HN 0.449 nan 8.290 nan 0.000 0.517 162 P HA 0.365 nan 4.420 nan 0.000 0.293 162 P C 1.205 178.336 177.300 -0.281 0.000 1.304 162 P CA 0.716 63.743 63.100 -0.121 0.000 0.767 162 P CB 0.634 32.265 31.700 -0.116 0.000 1.247 163 G N -0.698 107.987 108.800 -0.191 0.000 2.430 163 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.216 163 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.216 163 G C 0.834 175.494 174.900 -0.400 0.000 1.146 163 G CA 0.537 45.508 45.100 -0.215 0.000 0.793 163 G HN 0.626 nan 8.290 nan 0.000 0.537 164 S N -0.379 114.826 115.700 -0.826 0.000 2.562 164 S HA 0.420 4.887 4.470 -0.004 0.000 0.275 164 S C 1.573 175.928 174.600 -0.407 0.000 1.281 164 S CA 0.058 57.812 58.200 -0.743 0.000 1.045 164 S CB 1.556 63.980 63.200 -1.293 0.000 0.962 164 S HN 0.101 nan 8.310 nan 0.000 0.503 165 S N 3.129 118.674 115.700 -0.257 0.000 2.356 165 S HA -0.124 4.343 4.470 -0.004 0.000 0.223 165 S C 2.266 176.701 174.600 -0.275 0.000 1.032 165 S CA 1.705 59.757 58.200 -0.247 0.000 1.005 165 S CB -0.579 62.517 63.200 -0.172 0.000 0.867 165 S HN 0.968 nan 8.310 nan 0.000 0.449 166 S N 1.255 116.817 115.700 -0.229 0.000 2.382 166 S HA -0.056 4.412 4.470 -0.004 0.000 0.228 166 S C 1.851 176.312 174.600 -0.232 0.000 1.027 166 S CA 1.211 59.288 58.200 -0.204 0.000 0.991 166 S CB -0.666 62.443 63.200 -0.151 0.000 0.823 166 S HN 0.285 nan 8.310 nan 0.000 0.469 167 V N 2.313 122.052 119.914 -0.292 0.000 2.453 167 V HA 0.025 4.142 4.120 -0.004 0.000 0.247 167 V C 3.136 179.102 176.094 -0.213 0.000 1.048 167 V CA 1.378 63.517 62.300 -0.269 0.000 1.049 167 V CB -1.402 30.205 31.823 -0.360 0.000 0.672 167 V HN 0.662 nan 8.190 nan 0.000 0.457 168 A N -0.007 122.666 122.820 -0.244 0.000 1.933 168 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 168 A C 2.193 179.646 177.584 -0.218 0.000 1.175 168 A CA 1.724 53.650 52.037 -0.185 0.000 0.628 168 A CB -0.505 18.387 19.000 -0.180 0.000 0.814 168 A HN 0.487 nan 8.150 nan 0.000 0.444 169 I N -0.541 119.840 120.570 -0.316 0.000 2.179 169 I HA -0.286 3.881 4.170 -0.004 0.000 0.242 169 I C 2.718 178.772 176.117 -0.106 0.000 1.088 169 I CA 1.265 62.366 61.300 -0.332 0.000 1.357 169 I CB -0.313 37.483 38.000 -0.340 0.000 1.051 169 I HN 0.338 nan 8.210 nan 0.000 0.409 170 Q N 0.177 119.923 119.800 -0.091 0.000 2.084 170 Q HA -0.147 4.190 4.340 -0.004 0.000 0.202 170 Q C 2.448 178.450 176.000 0.003 0.000 0.978 170 Q CA 1.380 57.164 55.803 -0.032 0.000 0.844 170 Q CB -0.664 28.041 28.738 -0.056 0.000 0.898 170 Q HN 0.405 nan 8.270 nan 0.000 0.426 171 V N 1.094 121.002 119.914 -0.010 0.000 2.307 171 V HA -0.264 3.853 4.120 -0.004 0.000 0.245 171 V C 2.437 178.576 176.094 0.075 0.000 1.045 171 V CA 1.989 64.310 62.300 0.035 0.000 1.024 171 V CB -0.591 31.251 31.823 0.031 0.000 0.651 171 V HN 0.332 nan 8.190 nan 0.000 0.449 172 Q N 0.967 120.814 119.800 0.079 0.000 2.170 172 Q HA -0.195 4.143 4.340 -0.004 0.000 0.203 172 Q C 1.802 177.903 176.000 0.168 0.000 0.976 172 Q CA 2.202 58.096 55.803 0.152 0.000 0.858 172 Q CB -0.730 28.112 28.738 0.173 0.000 0.907 172 Q HN 0.760 nan 8.270 nan 0.000 0.433 173 N N -0.807 117.981 118.700 0.146 0.000 2.205 173 N HA -0.159 4.578 4.740 -0.004 0.000 0.186 173 N C 1.391 176.965 175.510 0.105 0.000 1.015 173 N CA 1.042 54.167 53.050 0.126 0.000 0.862 173 N CB -0.081 38.465 38.487 0.098 0.000 0.986 173 N HN 0.242 nan 8.380 nan 0.000 0.429 174 L N 0.907 122.200 121.223 0.117 0.000 2.084 174 L HA 0.081 4.419 4.340 -0.004 0.000 0.202 174 L C 1.800 178.800 176.870 0.217 0.000 1.074 174 L CA 1.089 56.026 54.840 0.161 0.000 0.757 174 L CB -0.415 41.726 42.059 0.137 0.000 0.918 174 L HN 0.103 nan 8.230 nan 0.000 0.444 175 L N 0.080 121.395 121.223 0.153 0.000 2.079 175 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 175 L C 2.737 179.626 176.870 0.031 0.000 1.081 175 L CA 1.888 56.800 54.840 0.119 0.000 0.752 175 L CB -0.896 41.204 42.059 0.069 0.000 0.896 175 L HN 0.566 nan 8.230 nan 0.000 0.433 176 Q N 0.388 120.195 119.800 0.012 0.000 2.226 176 Q HA -0.193 4.145 4.340 -0.004 0.000 0.204 176 Q C 2.078 177.956 176.000 -0.203 0.000 0.975 176 Q CA 1.415 57.140 55.803 -0.131 0.000 0.866 176 Q CB -0.373 28.428 28.738 0.106 0.000 0.915 176 Q HN 0.546 nan 8.270 nan 0.000 0.440 177 L N -0.632 120.531 121.223 -0.100 0.000 2.275 177 L HA -0.014 4.323 4.340 -0.004 0.000 0.215 177 L C 0.893 177.427 176.870 -0.560 0.000 1.119 177 L CA 0.704 55.370 54.840 -0.291 0.000 0.790 177 L CB -0.074 41.803 42.059 -0.303 0.000 0.919 177 L HN 0.205 nan 8.230 nan 0.000 0.443 178 F N -1.079 118.769 119.950 -0.170 0.000 2.668 178 F HA 0.167 4.692 4.527 -0.003 0.000 0.301 178 F C 0.244 175.887 175.800 -0.262 0.000 1.106 178 F CA -0.887 57.019 58.000 -0.158 0.000 1.289 178 F CB -0.112 38.831 39.000 -0.095 0.000 1.006 178 F HN -0.031 nan 8.300 nan 0.000 0.535 179 D N 1.574 121.722 120.400 -0.419 0.000 2.686 179 D HA -0.224 4.413 4.640 -0.004 0.000 0.235 179 D C -0.168 175.837 176.300 -0.491 0.000 1.160 179 D CA 0.774 54.270 54.000 -0.840 0.000 0.645 179 D CB -1.215 39.430 40.800 -0.259 0.000 1.039 179 D HN 0.311 nan 8.370 nan 0.000 0.423 180 I N 1.295 121.639 120.570 -0.377 0.000 2.328 180 I HA 0.203 4.371 4.170 -0.004 0.000 0.287 180 I C -1.865 174.266 176.117 0.024 0.000 1.012 180 I CA -1.851 59.388 61.300 -0.101 0.000 1.195 180 I CB 1.539 39.495 38.000 -0.074 0.000 1.350 180 I HN -0.278 nan 8.210 nan 0.000 0.464 181 P HA -0.006 nan 4.420 nan 0.000 0.268 181 P C -1.138 176.178 177.300 0.026 0.000 1.205 181 P CA -0.154 63.056 63.100 0.184 0.000 0.771 181 P CB 0.931 32.701 31.700 0.117 0.000 0.858 182 Q N 2.620 122.417 119.800 -0.004 0.000 2.321 182 Q HA 0.535 4.872 4.340 -0.004 0.000 0.270 182 Q C -1.362 174.479 176.000 -0.265 0.000 1.032 182 Q CA -0.702 55.052 55.803 -0.081 0.000 0.784 182 Q CB 1.186 29.943 28.738 0.032 0.000 1.264 182 Q HN 0.402 nan 8.270 nan 0.000 0.448 183 I N 2.994 123.426 120.570 -0.230 0.000 2.389 183 I HA 0.573 4.740 4.170 -0.004 0.000 0.288 183 I C -0.299 175.693 176.117 -0.208 0.000 0.999 183 I CA -0.831 60.303 61.300 -0.276 0.000 1.129 183 I CB 1.762 39.709 38.000 -0.088 0.000 1.288 183 I HN 0.649 nan 8.210 nan 0.000 0.444 184 A N 5.136 127.740 122.820 -0.361 0.000 2.295 184 A HA 0.593 4.910 4.320 -0.004 0.000 0.318 184 A C -0.263 177.245 177.584 -0.127 0.000 1.134 184 A CA -0.315 51.556 52.037 -0.276 0.000 0.827 184 A CB 0.489 19.391 19.000 -0.163 0.000 1.136 184 A HN 0.800 nan 8.150 nan 0.000 0.493 185 Y N -0.846 119.468 120.300 0.023 0.000 2.453 185 Y HA 0.326 4.873 4.550 -0.004 0.000 0.247 185 Y C 1.069 176.897 175.900 -0.120 0.000 1.124 185 Y CA 0.358 58.469 58.100 0.019 0.000 1.243 185 Y CB -0.008 38.538 38.460 0.143 0.000 1.213 185 Y HN 0.553 nan 8.280 nan 0.000 0.523 186 S N -0.726 114.811 115.700 -0.270 0.000 2.800 186 S HA 0.554 5.021 4.470 -0.004 0.000 0.266 186 S C 0.541 175.075 174.600 -0.110 0.000 1.029 186 S CA -0.014 58.111 58.200 -0.126 0.000 1.302 186 S CB -0.384 62.874 63.200 0.095 0.000 1.212 186 S HN 0.403 nan 8.310 nan 0.000 0.683 187 A N 2.698 125.433 122.820 -0.142 0.000 2.410 187 A HA 0.547 4.865 4.320 -0.004 0.000 0.292 187 A C 1.127 178.703 177.584 -0.013 0.000 1.232 187 A CA 0.241 52.235 52.037 -0.072 0.000 0.893 187 A CB -0.274 18.697 19.000 -0.049 0.000 1.131 187 A HN 0.608 nan 8.150 nan 0.000 0.530 188 T N -0.236 114.315 114.554 -0.005 0.000 3.069 188 T HA 0.177 4.524 4.350 -0.004 0.000 0.252 188 T C 0.861 175.573 174.700 0.021 0.000 1.053 188 T CA 0.422 62.538 62.100 0.028 0.000 0.964 188 T CB -0.238 68.680 68.868 0.083 0.000 1.005 188 T HN 0.582 nan 8.240 nan 0.000 0.532 189 S N 0.717 116.393 115.700 -0.040 0.000 2.552 189 S HA 0.202 4.670 4.470 -0.004 0.000 0.289 189 S C 1.390 175.932 174.600 -0.097 0.000 1.304 189 S CA -0.565 57.591 58.200 -0.073 0.000 1.063 189 S CB -0.253 62.859 63.200 -0.147 0.000 0.848 189 S HN 0.425 nan 8.310 nan 0.000 0.499 190 I N 3.461 123.980 120.570 -0.084 0.000 2.361 190 I HA -0.151 4.017 4.170 -0.004 0.000 0.251 190 I C 1.703 177.775 176.117 -0.074 0.000 1.133 190 I CA 0.959 62.212 61.300 -0.078 0.000 1.413 190 I CB -0.322 37.613 38.000 -0.108 0.000 1.073 190 I HN 0.605 nan 8.210 nan 0.000 0.424 191 D N 1.107 121.450 120.400 -0.095 0.000 2.133 191 D HA -0.189 4.448 4.640 -0.004 0.000 0.195 191 D C 2.150 178.426 176.300 -0.041 0.000 0.997 191 D CA 1.285 55.256 54.000 -0.048 0.000 0.840 191 D CB -0.387 40.369 40.800 -0.074 0.000 0.947 191 D HN 0.307 nan 8.370 nan 0.000 0.452 192 L N 0.421 121.474 121.223 -0.284 0.000 2.549 192 L HA -0.083 4.255 4.340 -0.004 0.000 0.230 192 L C 1.851 178.690 176.870 -0.052 0.000 1.162 192 L CA 0.514 55.075 54.840 -0.466 0.000 0.834 192 L CB -0.143 41.348 42.059 -0.946 0.000 0.947 192 L HN -0.084 nan 8.230 nan 0.000 0.452 193 S N -1.585 114.133 115.700 0.031 0.000 2.562 193 S HA -0.048 4.419 4.470 -0.004 0.000 0.221 193 S C 0.660 175.320 174.600 0.100 0.000 0.975 193 S CA 0.041 58.292 58.200 0.085 0.000 0.918 193 S CB -0.250 62.979 63.200 0.048 0.000 0.772 193 S HN 0.309 nan 8.310 nan 0.000 0.531 194 D N 2.135 122.618 120.400 0.138 0.000 2.374 194 D HA 0.103 4.740 4.640 -0.004 0.000 0.240 194 D C 0.718 177.053 176.300 0.059 0.000 1.229 194 D CA -0.062 53.986 54.000 0.078 0.000 0.895 194 D CB 0.482 41.311 40.800 0.048 0.000 1.046 194 D HN -0.141 nan 8.370 nan 0.000 0.498 195 K N 1.637 122.057 120.400 0.033 0.000 2.439 195 K HA -0.045 4.272 4.320 -0.004 0.000 0.197 195 K C 1.764 178.338 176.600 -0.043 0.000 1.041 195 K CA 0.529 56.827 56.287 0.017 0.000 0.970 195 K CB -0.375 32.130 32.500 0.009 0.000 0.773 195 K HN 0.544 nan 8.250 nan 0.000 0.479 196 T N -1.856 112.651 114.554 -0.080 0.000 2.985 196 T HA 0.047 4.394 4.350 -0.004 0.000 0.266 196 T C 1.934 176.526 174.700 -0.179 0.000 1.076 196 T CA 0.533 62.572 62.100 -0.101 0.000 1.135 196 T CB -0.040 68.773 68.868 -0.090 0.000 0.890 196 T HN 0.070 nan 8.240 nan 0.000 0.480 197 L N -1.585 119.440 121.223 -0.329 0.000 2.425 197 L HA 0.315 4.652 4.340 -0.004 0.000 0.215 197 L C 0.329 176.712 176.870 -0.812 0.000 1.065 197 L CA 0.293 54.726 54.840 -0.679 0.000 0.842 197 L CB 0.325 41.721 42.059 -1.104 0.000 1.033 197 L HN 0.224 nan 8.230 nan 0.000 0.474 198 Y N -0.752 119.553 120.300 0.007 0.000 2.480 198 Y HA 0.233 4.781 4.550 -0.003 0.000 0.356 198 Y C 1.217 177.175 175.900 0.097 0.000 0.922 198 Y CA -0.993 57.133 58.100 0.044 0.000 1.146 198 Y CB 0.006 38.443 38.460 -0.038 0.000 1.185 198 Y HN -0.089 nan 8.280 nan 0.000 0.624 199 K N -0.006 120.482 120.400 0.148 0.000 2.074 199 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 199 K C 0.299 176.881 176.600 -0.031 0.000 1.048 199 K CA 1.881 58.196 56.287 0.046 0.000 0.926 199 K CB -0.052 32.456 32.500 0.013 0.000 0.713 199 K HN 0.508 nan 8.250 nan 0.000 0.444 200 Y N -0.628 119.736 120.300 0.106 0.000 2.495 200 Y HA 0.138 4.685 4.550 -0.005 0.000 0.293 200 Y C -0.192 175.769 175.900 0.101 0.000 1.186 200 Y CA -0.411 57.733 58.100 0.075 0.000 1.266 200 Y CB 0.071 38.569 38.460 0.064 0.000 1.101 200 Y HN -0.014 nan 8.280 nan 0.000 0.517 201 F N 2.352 122.352 119.950 0.085 0.000 2.420 201 F HA 0.636 5.160 4.527 -0.004 0.000 0.342 201 F C -0.615 175.162 175.800 -0.037 0.000 1.113 201 F CA -1.411 56.604 58.000 0.026 0.000 1.059 201 F CB 0.633 39.651 39.000 0.030 0.000 1.128 201 F HN -0.119 nan 8.300 nan 0.000 0.475 202 L N 4.061 124.802 121.223 -0.804 0.000 2.403 202 L HA 0.831 5.169 4.340 -0.004 0.000 0.253 202 L C -1.637 174.771 176.870 -0.771 0.000 1.045 202 L CA -1.355 53.133 54.840 -0.586 0.000 0.845 202 L CB 2.525 44.251 42.059 -0.554 0.000 1.447 202 L HN 0.764 nan 8.230 nan 0.000 0.411 203 R N -0.338 120.027 120.500 -0.225 0.000 2.692 203 R HA 0.578 4.915 4.340 -0.004 0.000 0.269 203 R C -0.391 176.013 176.300 0.173 0.000 1.030 203 R CA -0.485 55.561 56.100 -0.091 0.000 0.882 203 R CB 1.714 31.945 30.300 -0.116 0.000 1.250 203 R HN 0.568 nan 8.270 nan 0.000 0.465 204 V N -1.641 118.357 119.914 0.141 0.000 3.647 204 V HA 0.263 4.380 4.120 -0.004 0.000 0.279 204 V C 0.403 176.519 176.094 0.038 0.000 1.314 204 V CA -0.040 62.328 62.300 0.115 0.000 1.125 204 V CB 0.705 32.675 31.823 0.245 0.000 0.907 204 V HN 0.390 nan 8.190 nan 0.000 0.434 205 V N 3.307 123.131 119.914 -0.150 0.000 2.547 205 V HA 0.601 4.718 4.120 -0.004 0.000 0.299 205 V C -2.254 173.720 176.094 -0.201 0.000 1.040 205 V CA -2.283 59.749 62.300 -0.447 0.000 0.913 205 V CB 2.291 33.681 31.823 -0.721 0.000 0.992 205 V HN 0.309 nan 8.190 nan 0.000 0.449 206 P HA 0.108 nan 4.420 nan 0.000 0.272 206 P C -0.442 176.870 177.300 0.021 0.000 1.223 206 P CA 0.138 63.209 63.100 -0.049 0.000 0.784 206 P CB 0.996 32.673 31.700 -0.039 0.000 0.923 207 S N 1.120 116.850 115.700 0.048 0.000 2.580 207 S HA 0.062 4.529 4.470 -0.004 0.000 0.274 207 S C 0.996 175.654 174.600 0.097 0.000 1.329 207 S CA -0.376 57.858 58.200 0.058 0.000 1.036 207 S CB -0.171 63.051 63.200 0.037 0.000 0.919 207 S HN 0.292 nan 8.310 nan 0.000 0.515 208 D N 2.517 122.974 120.400 0.095 0.000 2.351 208 D HA -0.060 4.578 4.640 -0.004 0.000 0.216 208 D C 1.670 178.011 176.300 0.068 0.000 0.968 208 D CA 0.957 55.040 54.000 0.139 0.000 0.899 208 D CB -0.375 40.520 40.800 0.159 0.000 0.907 208 D HN 0.681 nan 8.370 nan 0.000 0.514 209 T N -0.015 114.542 114.554 0.005 0.000 2.915 209 T HA -0.040 4.307 4.350 -0.004 0.000 0.269 209 T C 1.930 176.620 174.700 -0.015 0.000 1.071 209 T CA 0.443 62.527 62.100 -0.028 0.000 1.132 209 T CB -0.021 68.830 68.868 -0.028 0.000 0.878 209 T HN 0.153 nan 8.240 nan 0.000 0.479 210 L N 0.225 121.449 121.223 0.002 0.000 2.313 210 L HA 0.035 4.372 4.340 -0.004 0.000 0.214 210 L C 2.819 179.479 176.870 -0.351 0.000 1.119 210 L CA 0.811 55.590 54.840 -0.102 0.000 0.809 210 L CB -0.458 41.643 42.059 0.070 0.000 0.933 210 L HN 0.330 nan 8.230 nan 0.000 0.449 211 Q N 0.165 119.819 119.800 -0.242 0.000 2.079 211 Q HA -0.146 4.191 4.340 -0.004 0.000 0.200 211 Q C 2.518 178.394 176.000 -0.207 0.000 0.974 211 Q CA 1.521 57.046 55.803 -0.463 0.000 0.840 211 Q CB -0.139 28.428 28.738 -0.284 0.000 0.898 211 Q HN 0.538 nan 8.270 nan 0.000 0.430 212 A N 1.372 124.242 122.820 0.084 0.000 1.883 212 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 212 A C 2.067 179.723 177.584 0.120 0.000 1.186 212 A CA 1.832 54.007 52.037 0.230 0.000 0.624 212 A CB -0.493 18.612 19.000 0.175 0.000 0.822 212 A HN 0.157 nan 8.150 nan 0.000 0.444 213 R N 0.122 120.591 120.500 -0.051 0.000 2.083 213 R HA -0.063 4.274 4.340 -0.004 0.000 0.237 213 R C 2.187 178.410 176.300 -0.128 0.000 1.137 213 R CA 2.109 58.176 56.100 -0.056 0.000 0.951 213 R CB -0.921 29.361 30.300 -0.030 0.000 0.851 213 R HN 0.403 nan 8.270 nan 0.000 0.434 214 A N 0.182 122.672 122.820 -0.550 0.000 1.877 214 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 214 A C 2.299 179.796 177.584 -0.145 0.000 1.186 214 A CA 1.860 53.503 52.037 -0.657 0.000 0.620 214 A CB -0.512 17.813 19.000 -1.126 0.000 0.822 214 A HN 0.426 nan 8.150 nan 0.000 0.443 215 M N -1.238 118.303 119.600 -0.099 0.000 2.117 215 M HA -0.130 4.347 4.480 -0.004 0.000 0.262 215 M C 2.163 178.627 176.300 0.273 0.000 1.065 215 M CA 1.456 56.792 55.300 0.060 0.000 1.114 215 M CB -0.401 32.196 32.600 -0.005 0.000 1.361 215 M HN 0.460 nan 8.290 nan 0.000 0.408 216 L N 0.637 122.076 121.223 0.360 0.000 2.056 216 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 216 L C 1.680 178.667 176.870 0.195 0.000 1.078 216 L CA 1.984 57.027 54.840 0.338 0.000 0.749 216 L CB -0.774 41.311 42.059 0.043 0.000 0.901 216 L HN 0.175 nan 8.230 nan 0.000 0.433 217 D N -0.201 120.297 120.400 0.164 0.000 2.149 217 D HA -0.198 4.440 4.640 -0.004 0.000 0.198 217 D C 2.339 178.706 176.300 0.112 0.000 0.990 217 D CA 1.756 55.850 54.000 0.156 0.000 0.839 217 D CB -0.105 40.863 40.800 0.280 0.000 0.948 217 D HN 0.440 nan 8.370 nan 0.000 0.460 218 I N 0.355 121.018 120.570 0.154 0.000 2.179 218 I HA -0.226 3.941 4.170 -0.004 0.000 0.242 218 I C 2.407 178.623 176.117 0.165 0.000 1.088 218 I CA 0.608 62.002 61.300 0.157 0.000 1.357 218 I CB -0.193 37.949 38.000 0.236 0.000 1.051 218 I HN -0.101 nan 8.210 nan 0.000 0.409 219 V N 1.112 121.202 119.914 0.294 0.000 2.332 219 V HA -0.293 3.824 4.120 -0.004 0.000 0.248 219 V C 2.367 178.543 176.094 0.137 0.000 1.055 219 V CA 1.896 64.447 62.300 0.420 0.000 1.038 219 V CB -0.695 31.446 31.823 0.530 0.000 0.651 219 V HN 0.414 nan 8.190 nan 0.000 0.450 220 K N -0.240 120.201 120.400 0.069 0.000 2.155 220 K HA -0.159 4.159 4.320 -0.004 0.000 0.203 220 K C 2.319 178.828 176.600 -0.153 0.000 1.052 220 K CA 0.942 57.219 56.287 -0.016 0.000 0.948 220 K CB -0.202 32.300 32.500 0.003 0.000 0.728 220 K HN 0.169 nan 8.250 nan 0.000 0.448 221 R N 0.894 121.240 120.500 -0.256 0.000 2.105 221 R HA -0.144 4.194 4.340 -0.004 0.000 0.239 221 R C 0.854 176.740 176.300 -0.691 0.000 1.135 221 R CA 1.677 57.490 56.100 -0.477 0.000 0.967 221 R CB -0.483 29.437 30.300 -0.633 0.000 0.861 221 R HN 0.295 nan 8.270 nan 0.000 0.442 222 Y N 0.739 120.730 120.300 -0.515 0.000 2.583 222 Y HA 0.256 4.803 4.550 -0.004 0.000 0.294 222 Y C 0.092 175.571 175.900 -0.702 0.000 1.170 222 Y CA -0.346 57.300 58.100 -0.757 0.000 1.265 222 Y CB 0.063 37.635 38.460 -1.481 0.000 1.119 222 Y HN 0.102 nan 8.280 nan 0.000 0.522 223 N N -1.169 117.359 118.700 -0.286 0.000 2.708 223 N HA -0.217 4.521 4.740 -0.004 0.000 0.249 223 N C -1.112 174.443 175.510 0.075 0.000 1.097 223 N CA 0.757 53.757 53.050 -0.083 0.000 0.710 223 N CB -1.220 37.249 38.487 -0.029 0.000 1.032 223 N HN 0.402 nan 8.380 nan 0.000 0.551 224 W N 0.775 122.171 121.300 0.160 0.000 2.238 224 W HA 0.185 4.842 4.660 -0.004 0.000 0.321 224 W C 1.925 178.527 176.519 0.138 0.000 1.293 224 W CA 0.201 57.644 57.345 0.162 0.000 1.204 224 W CB -0.041 29.528 29.460 0.182 0.000 1.167 224 W HN 0.109 nan 8.180 nan 0.000 0.553 225 T N -0.794 113.991 114.554 0.385 0.000 3.023 225 T HA 0.093 4.440 4.350 -0.004 0.000 0.249 225 T C -0.066 174.711 174.700 0.128 0.000 1.050 225 T CA 0.671 62.912 62.100 0.235 0.000 1.088 225 T CB -0.015 69.011 68.868 0.264 0.000 0.946 225 T HN 0.144 nan 8.240 nan 0.000 0.480 226 Y N 1.773 122.175 120.300 0.170 0.000 2.376 226 Y HA 0.633 5.180 4.550 -0.004 0.000 0.340 226 Y C -0.403 175.569 175.900 0.120 0.000 0.965 226 Y CA -1.429 56.748 58.100 0.129 0.000 1.078 226 Y CB 2.389 40.907 38.460 0.097 0.000 1.193 226 Y HN 0.211 nan 8.280 nan 0.000 0.452 227 V N -0.903 119.156 119.914 0.241 0.000 3.087 227 V HA 0.747 4.864 4.120 -0.004 0.000 0.306 227 V C -0.622 175.559 176.094 0.145 0.000 1.187 227 V CA -0.795 61.606 62.300 0.168 0.000 0.999 227 V CB 1.852 33.785 31.823 0.183 0.000 1.049 227 V HN 0.629 nan 8.190 nan 0.000 0.431 228 S N 1.355 117.103 115.700 0.079 0.000 2.672 228 S HA 0.922 5.390 4.470 -0.004 0.000 0.276 228 S C 0.015 174.612 174.600 -0.004 0.000 1.207 228 S CA 0.011 58.243 58.200 0.053 0.000 1.002 228 S CB 1.512 64.728 63.200 0.027 0.000 0.998 228 S HN 1.738 nan 8.310 nan 0.000 0.542 229 A N 1.629 124.433 122.820 -0.027 0.000 2.381 229 A HA 0.721 5.039 4.320 -0.004 0.000 0.299 229 A C -1.247 176.291 177.584 -0.078 0.000 1.049 229 A CA -0.535 51.471 52.037 -0.053 0.000 0.715 229 A CB 0.981 19.988 19.000 0.012 0.000 1.222 229 A HN 0.561 nan 8.150 nan 0.000 0.428 230 V N 3.379 123.252 119.914 -0.068 0.000 2.656 230 V HA 0.700 4.818 4.120 -0.004 0.000 0.307 230 V C -0.628 175.472 176.094 0.011 0.000 1.051 230 V CA -0.501 61.748 62.300 -0.084 0.000 0.893 230 V CB 1.957 33.731 31.823 -0.083 0.000 0.999 230 V HN 1.227 nan 8.190 nan 0.000 0.426 231 H N 0.064 119.104 119.070 -0.049 0.000 2.961 231 H HA 0.719 5.273 4.556 -0.004 0.000 0.371 231 H C -0.606 174.704 175.328 -0.030 0.000 1.190 231 H CA -0.684 55.361 56.048 -0.005 0.000 1.138 231 H CB 1.460 31.209 29.762 -0.022 0.000 1.816 231 H HN 0.440 nan 8.280 nan 0.000 0.551 232 T N 2.435 117.104 114.554 0.191 0.000 2.913 232 T HA 0.100 4.448 4.350 -0.004 0.000 0.297 232 T C 0.082 174.840 174.700 0.097 0.000 1.029 232 T CA -0.697 61.451 62.100 0.080 0.000 1.104 232 T CB 0.548 69.511 68.868 0.158 0.000 0.964 232 T HN 0.524 nan 8.240 nan 0.000 0.532 233 E N 1.129 121.208 120.200 -0.203 0.000 2.415 233 E HA 0.429 4.777 4.350 -0.004 0.000 0.262 233 E C 0.682 177.214 176.600 -0.114 0.000 1.038 233 E CA 0.353 56.565 56.400 -0.313 0.000 0.921 233 E CB 0.767 29.804 29.700 -1.104 0.000 0.950 233 E HN 0.957 nan 8.360 nan 0.000 0.438 234 G N 2.226 111.005 108.800 -0.035 0.000 2.423 234 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.684 234 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.684 234 G C 0.500 175.415 174.900 0.025 0.000 1.309 234 G CA -0.120 44.998 45.100 0.031 0.000 0.950 234 G HN 0.547 nan 8.290 nan 0.000 0.587 235 N N -0.895 117.824 118.700 0.032 0.000 2.043 235 N HA -0.190 4.548 4.740 -0.004 0.000 0.193 235 N C 1.977 177.482 175.510 -0.008 0.000 1.037 235 N CA 2.470 55.516 53.050 -0.008 0.000 0.851 235 N CB -0.209 38.277 38.487 -0.002 0.000 1.027 235 N HN 0.679 nan 8.380 nan 0.000 0.422 236 Y N 1.151 121.438 120.300 -0.022 0.000 2.030 236 Y HA -0.175 4.372 4.550 -0.004 0.000 0.274 236 Y C 2.470 178.380 175.900 0.016 0.000 1.153 236 Y CA 2.509 60.631 58.100 0.037 0.000 1.115 236 Y CB -0.998 37.530 38.460 0.114 0.000 0.969 236 Y HN 0.077 nan 8.280 nan 0.000 0.488 237 G N -0.739 108.110 108.800 0.082 0.000 2.421 237 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.216 237 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.216 237 G C 1.579 176.193 174.900 -0.477 0.000 1.171 237 G CA 0.900 45.995 45.100 -0.009 0.000 0.775 237 G HN 0.540 nan 8.290 nan 0.000 0.543 238 E N 0.200 120.106 120.200 -0.489 0.000 2.072 238 E HA -0.079 4.268 4.350 -0.004 0.000 0.191 238 E C 2.706 178.949 176.600 -0.595 0.000 0.985 238 E CA 1.082 57.014 56.400 -0.780 0.000 0.801 238 E CB 0.021 29.509 29.700 -0.354 0.000 0.750 238 E HN 0.395 nan 8.360 nan 0.000 0.452 239 S N -0.225 115.197 115.700 -0.463 0.000 2.371 239 S HA -0.068 4.399 4.470 -0.004 0.000 0.224 239 S C 1.890 176.119 174.600 -0.618 0.000 1.029 239 S CA 0.827 58.778 58.200 -0.416 0.000 0.978 239 S CB -0.304 62.720 63.200 -0.295 0.000 0.833 239 S HN 0.491 nan 8.310 nan 0.000 0.466 240 G N 1.492 109.655 108.800 -1.062 0.000 2.421 240 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 240 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 240 G C 1.420 175.524 174.900 -1.328 0.000 1.171 240 G CA 1.284 45.189 45.100 -1.993 0.000 0.775 240 G HN 0.386 nan 8.290 nan 0.000 0.543 241 M N 1.026 120.066 119.600 -0.932 0.000 2.200 241 M HA 0.066 4.543 4.480 -0.004 0.000 0.265 241 M C 1.734 177.911 176.300 -0.205 0.000 1.066 241 M CA 1.239 56.322 55.300 -0.362 0.000 1.127 241 M CB -0.444 31.985 32.600 -0.286 0.000 1.379 241 M HN 0.059 nan 8.290 nan 0.000 0.420 242 D N 0.203 120.418 120.400 -0.307 0.000 2.149 242 D HA -0.093 4.545 4.640 -0.004 0.000 0.198 242 D C 1.961 178.178 176.300 -0.139 0.000 0.990 242 D CA 1.734 55.623 54.000 -0.187 0.000 0.839 242 D CB -0.372 40.307 40.800 -0.202 0.000 0.948 242 D HN 0.477 nan 8.370 nan 0.000 0.460 243 A N 0.322 123.030 122.820 -0.186 0.000 1.902 243 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 243 A C 2.128 179.679 177.584 -0.056 0.000 1.181 243 A CA 0.996 52.956 52.037 -0.128 0.000 0.623 243 A CB -1.010 17.892 19.000 -0.163 0.000 0.818 243 A HN 0.257 nan 8.150 nan 0.000 0.443 244 F N 0.806 120.665 119.950 -0.152 0.000 2.102 244 F HA -0.165 4.359 4.527 -0.005 0.000 0.298 244 F C 2.146 177.914 175.800 -0.052 0.000 1.105 244 F CA 2.221 60.181 58.000 -0.067 0.000 1.239 244 F CB -0.147 38.842 39.000 -0.019 0.000 0.991 244 F HN 0.121 nan 8.300 nan 0.000 0.474 245 K N -0.038 120.389 120.400 0.045 0.000 2.097 245 K HA -0.226 4.092 4.320 -0.004 0.000 0.206 245 K C 2.120 178.645 176.600 -0.125 0.000 1.049 245 K CA 1.639 57.905 56.287 -0.036 0.000 0.933 245 K CB -0.322 32.197 32.500 0.033 0.000 0.717 245 K HN 0.429 nan 8.250 nan 0.000 0.442 246 E N 1.142 121.275 120.200 -0.111 0.000 2.047 246 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 246 E C 1.967 178.488 176.600 -0.131 0.000 0.987 246 E CA 0.860 57.198 56.400 -0.103 0.000 0.799 246 E CB 0.054 29.703 29.700 -0.084 0.000 0.752 246 E HN 0.194 nan 8.360 nan 0.000 0.449 247 L N 0.393 121.512 121.223 -0.174 0.000 2.017 247 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 247 L C 2.734 179.460 176.870 -0.240 0.000 1.073 247 L CA 1.039 55.767 54.840 -0.186 0.000 0.745 247 L CB -0.591 41.349 42.059 -0.197 0.000 0.894 247 L HN 0.215 nan 8.230 nan 0.000 0.432 248 A N 0.285 122.871 122.820 -0.391 0.000 1.883 248 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 248 A C 2.546 180.013 177.584 -0.195 0.000 1.186 248 A CA 2.020 53.835 52.037 -0.370 0.000 0.624 248 A CB -0.789 17.906 19.000 -0.508 0.000 0.822 248 A HN 0.421 nan 8.150 nan 0.000 0.444 249 A N -0.843 121.884 122.820 -0.155 0.000 1.902 249 A HA -0.219 4.098 4.320 -0.004 0.000 0.217 249 A C 2.092 179.625 177.584 -0.084 0.000 1.181 249 A CA 1.679 53.655 52.037 -0.101 0.000 0.623 249 A CB -0.578 18.375 19.000 -0.079 0.000 0.818 249 A HN 0.667 nan 8.150 nan 0.000 0.443 250 Q N -0.748 118.999 119.800 -0.087 0.000 2.291 250 Q HA -0.101 4.237 4.340 -0.004 0.000 0.205 250 Q C 0.833 176.796 176.000 -0.060 0.000 0.970 250 Q CA 1.268 57.032 55.803 -0.065 0.000 0.876 250 Q CB 0.004 28.706 28.738 -0.060 0.000 0.935 250 Q HN 0.755 nan 8.270 nan 0.000 0.455 251 E N -0.905 119.248 120.200 -0.078 0.000 2.499 251 E HA 0.163 4.511 4.350 -0.004 0.000 0.199 251 E C 0.237 176.804 176.600 -0.056 0.000 1.016 251 E CA 0.110 56.472 56.400 -0.062 0.000 0.933 251 E CB 0.995 30.654 29.700 -0.068 0.000 1.050 251 E HN 0.393 nan 8.360 nan 0.000 0.462 252 G N 1.897 110.659 108.800 -0.063 0.000 2.176 252 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.252 252 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.252 252 G C -0.212 174.642 174.900 -0.077 0.000 1.024 252 G CA 0.156 45.220 45.100 -0.059 0.000 0.755 252 G HN 0.226 nan 8.290 nan 0.000 0.507 253 L N 0.708 121.874 121.223 -0.095 0.000 2.295 253 L HA 0.760 5.098 4.340 -0.004 0.000 0.285 253 L C 0.502 177.281 176.870 -0.151 0.000 1.035 253 L CA -0.802 53.979 54.840 -0.098 0.000 0.806 253 L CB 1.280 43.297 42.059 -0.070 0.000 1.214 253 L HN 0.234 nan 8.230 nan 0.000 0.426 254 C N 5.521 124.654 119.300 -0.278 0.000 2.350 254 C HA 0.561 5.018 4.460 -0.004 0.000 0.348 254 C C 0.058 174.939 174.990 -0.181 0.000 1.260 254 C CA -1.070 57.732 59.018 -0.360 0.000 1.966 254 C CB 0.445 27.653 27.740 -0.887 0.000 2.380 254 C HN 0.499 nan 8.230 nan 0.000 0.535 255 I N 2.954 123.499 120.570 -0.042 0.000 2.331 255 I HA 0.343 4.510 4.170 -0.004 0.000 0.292 255 I C 0.893 177.086 176.117 0.127 0.000 0.998 255 I CA 0.061 61.403 61.300 0.070 0.000 1.267 255 I CB 0.540 38.582 38.000 0.071 0.000 1.386 255 I HN 0.882 nan 8.210 nan 0.000 0.476 256 A N 6.412 129.347 122.820 0.191 0.000 3.129 256 A HA 0.035 4.353 4.320 -0.004 0.000 0.200 256 A C 0.453 178.139 177.584 0.171 0.000 1.924 256 A CA 0.505 52.679 52.037 0.228 0.000 0.781 256 A CB -0.535 18.613 19.000 0.246 0.000 1.283 256 A HN 0.742 nan 8.150 nan 0.000 0.467 257 H N -0.026 119.082 119.070 0.063 0.000 2.562 257 H HA 0.590 5.143 4.556 -0.004 0.000 0.352 257 H C -0.488 174.845 175.328 0.008 0.000 1.125 257 H CA 0.498 56.560 56.048 0.024 0.000 1.379 257 H CB 0.836 30.598 29.762 -0.002 0.000 1.464 257 H HN 0.358 nan 8.280 nan 0.000 0.563 258 S N 3.729 119.022 115.700 -0.680 0.000 2.557 258 S HA 0.420 4.887 4.470 -0.004 0.000 0.291 258 S C -1.563 172.638 174.600 -0.664 0.000 1.116 258 S CA -0.734 57.190 58.200 -0.461 0.000 0.992 258 S CB 0.853 63.934 63.200 -0.197 0.000 1.028 258 S HN 0.806 nan 8.310 nan 0.000 0.484 259 D N 1.351 121.491 120.400 -0.433 0.000 2.643 259 D HA 0.533 5.171 4.640 -0.004 0.000 0.283 259 D C -1.562 174.493 176.300 -0.409 0.000 1.242 259 D CA -0.347 53.445 54.000 -0.348 0.000 0.863 259 D CB 2.088 42.774 40.800 -0.189 0.000 1.382 259 D HN 0.719 nan 8.370 nan 0.000 0.444 260 K N 0.145 120.288 120.400 -0.427 0.000 2.532 260 K HA 0.814 5.132 4.320 -0.004 0.000 0.265 260 K C -1.290 175.074 176.600 -0.393 0.000 0.948 260 K CA -0.874 55.038 56.287 -0.624 0.000 0.842 260 K CB 2.598 34.613 32.500 -0.809 0.000 1.392 260 K HN 0.438 nan 8.250 nan 0.000 0.436 261 I N 0.984 121.326 120.570 -0.380 0.000 2.882 261 I HA 0.324 4.491 4.170 -0.004 0.000 0.298 261 I C -1.680 174.279 176.117 -0.264 0.000 1.462 261 I CA -0.958 60.153 61.300 -0.316 0.000 1.000 261 I CB 1.820 39.563 38.000 -0.428 0.000 1.340 261 I HN 0.720 nan 8.210 nan 0.000 0.462 262 Y N 3.768 123.997 120.300 -0.119 0.000 2.299 262 Y HA 0.220 4.767 4.550 -0.005 0.000 0.326 262 Y C 1.588 177.519 175.900 0.051 0.000 1.164 262 Y CA 0.160 58.249 58.100 -0.018 0.000 1.234 262 Y CB 1.673 40.127 38.460 -0.009 0.000 1.219 262 Y HN 0.509 nan 8.280 nan 0.000 0.497 263 S N 1.223 117.078 115.700 0.259 0.000 2.400 263 S HA -0.216 4.252 4.470 -0.004 0.000 0.232 263 S C 1.440 176.210 174.600 0.284 0.000 1.025 263 S CA 1.628 59.996 58.200 0.280 0.000 0.993 263 S CB -0.372 62.922 63.200 0.158 0.000 0.808 263 S HN 0.842 nan 8.310 nan 0.000 0.478 264 N N 1.801 120.636 118.700 0.225 0.000 2.398 264 N HA 0.257 4.994 4.740 -0.004 0.000 0.188 264 N C 0.244 175.847 175.510 0.155 0.000 1.122 264 N CA 0.398 53.539 53.050 0.152 0.000 0.866 264 N CB -0.323 38.210 38.487 0.076 0.000 0.970 264 N HN 0.281 nan 8.380 nan 0.000 0.462 265 A N -0.060 122.884 122.820 0.207 0.000 2.475 265 A HA 0.522 4.839 4.320 -0.004 0.000 0.239 265 A C 0.990 178.683 177.584 0.182 0.000 1.087 265 A CA 0.032 52.135 52.037 0.109 0.000 0.779 265 A CB -0.500 18.462 19.000 -0.063 0.000 1.036 265 A HN 0.403 nan 8.150 nan 0.000 0.506 266 G N -1.026 107.835 108.800 0.102 0.000 2.616 266 G HA2 0.391 4.348 3.960 -0.004 0.000 0.268 266 G HA3 0.391 4.348 3.960 -0.004 0.000 0.268 266 G C 0.444 175.466 174.900 0.204 0.000 1.213 266 G CA -0.003 45.170 45.100 0.122 0.000 0.926 266 G HN 0.808 nan 8.290 nan 0.000 0.523 267 E N -0.227 120.063 120.200 0.149 0.000 2.153 267 E HA -0.130 4.217 4.350 -0.004 0.000 0.194 267 E C 2.266 178.940 176.600 0.123 0.000 0.988 267 E CA 0.755 57.242 56.400 0.145 0.000 0.811 267 E CB 0.067 29.803 29.700 0.060 0.000 0.746 267 E HN 0.328 nan 8.360 nan 0.000 0.466 268 K N 0.475 120.919 120.400 0.072 0.000 2.097 268 K HA -0.062 4.255 4.320 -0.004 0.000 0.206 268 K C 2.302 178.914 176.600 0.020 0.000 1.049 268 K CA 0.859 57.169 56.287 0.037 0.000 0.933 268 K CB -0.210 32.300 32.500 0.018 0.000 0.717 268 K HN -0.017 nan 8.250 nan 0.000 0.442 269 S N 0.659 116.360 115.700 0.001 0.000 2.368 269 S HA -0.027 4.441 4.470 -0.004 0.000 0.224 269 S C 1.826 176.335 174.600 -0.152 0.000 1.029 269 S CA 0.949 59.089 58.200 -0.099 0.000 0.988 269 S CB -0.263 62.833 63.200 -0.173 0.000 0.838 269 S HN 0.196 nan 8.310 nan 0.000 0.462 270 F N 2.140 122.070 119.950 -0.033 0.000 2.234 270 F HA -0.067 4.458 4.527 -0.004 0.000 0.299 270 F C 2.212 177.982 175.800 -0.050 0.000 1.087 270 F CA 0.763 58.732 58.000 -0.052 0.000 1.340 270 F CB -0.277 38.679 39.000 -0.073 0.000 1.031 270 F HN 0.122 nan 8.300 nan 0.000 0.500 271 D N -0.074 120.396 120.400 0.117 0.000 2.097 271 D HA -0.189 4.448 4.640 -0.004 0.000 0.195 271 D C 2.278 178.588 176.300 0.018 0.000 0.989 271 D CA 1.051 55.085 54.000 0.056 0.000 0.827 271 D CB -0.442 40.380 40.800 0.036 0.000 0.966 271 D HN 0.222 nan 8.370 nan 0.000 0.456 272 R N 0.403 120.899 120.500 -0.007 0.000 2.081 272 R HA -0.131 4.206 4.340 -0.004 0.000 0.235 272 R C 2.377 178.644 176.300 -0.055 0.000 1.131 272 R CA 0.789 56.868 56.100 -0.034 0.000 0.960 272 R CB -0.421 29.854 30.300 -0.042 0.000 0.856 272 R HN 0.110 nan 8.270 nan 0.000 0.436 273 L N 1.104 122.292 121.223 -0.058 0.000 2.012 273 L HA -0.170 4.167 4.340 -0.004 0.000 0.210 273 L C 2.111 178.949 176.870 -0.054 0.000 1.073 273 L CA 1.651 56.457 54.840 -0.057 0.000 0.748 273 L CB -0.716 41.291 42.059 -0.086 0.000 0.891 273 L HN 0.335 nan 8.230 nan 0.000 0.431 274 L N -0.327 120.891 121.223 -0.008 0.000 2.046 274 L HA -0.169 4.168 4.340 -0.004 0.000 0.208 274 L C 2.674 179.551 176.870 0.012 0.000 1.077 274 L CA 1.666 56.516 54.840 0.016 0.000 0.747 274 L CB -0.697 41.395 42.059 0.056 0.000 0.896 274 L HN 0.265 nan 8.230 nan 0.000 0.432 275 R N -0.436 120.054 120.500 -0.017 0.000 2.091 275 R HA -0.141 4.196 4.340 -0.004 0.000 0.238 275 R C 2.113 178.360 176.300 -0.088 0.000 1.136 275 R CA 1.408 57.489 56.100 -0.031 0.000 0.959 275 R CB -0.347 29.930 30.300 -0.038 0.000 0.856 275 R HN 0.319 nan 8.270 nan 0.000 0.437 276 K N 0.841 121.120 120.400 -0.201 0.000 2.097 276 K HA -0.087 4.230 4.320 -0.004 0.000 0.205 276 K C 2.156 178.515 176.600 -0.402 0.000 1.050 276 K CA 1.035 57.055 56.287 -0.446 0.000 0.938 276 K CB -0.336 31.613 32.500 -0.917 0.000 0.718 276 K HN 0.248 nan 8.250 nan 0.000 0.442 277 L N 0.511 121.603 121.223 -0.218 0.000 2.056 277 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 277 L C 2.542 179.543 176.870 0.218 0.000 1.078 277 L CA 1.125 55.925 54.840 -0.067 0.000 0.749 277 L CB -0.296 41.596 42.059 -0.278 0.000 0.901 277 L HN 0.133 nan 8.230 nan 0.000 0.433 278 R N 0.087 120.742 120.500 0.259 0.000 2.148 278 R HA -0.135 4.203 4.340 -0.004 0.000 0.227 278 R C 1.977 178.325 176.300 0.080 0.000 1.103 278 R CA 0.948 57.185 56.100 0.229 0.000 0.983 278 R CB -0.243 30.129 30.300 0.121 0.000 0.874 278 R HN 0.472 nan 8.270 nan 0.000 0.451 279 E N 0.344 120.559 120.200 0.025 0.000 2.265 279 E HA -0.130 4.218 4.350 -0.004 0.000 0.196 279 E C 1.412 178.021 176.600 0.015 0.000 0.996 279 E CA 0.677 57.074 56.400 -0.004 0.000 0.832 279 E CB 0.158 29.833 29.700 -0.041 0.000 0.756 279 E HN 0.156 nan 8.360 nan 0.000 0.491 280 R N 0.211 120.742 120.500 0.052 0.000 2.317 280 R HA 0.185 4.523 4.340 -0.004 0.000 0.208 280 R C 0.634 176.969 176.300 0.058 0.000 0.914 280 R CA 0.061 56.199 56.100 0.064 0.000 1.060 280 R CB -0.308 30.058 30.300 0.110 0.000 1.015 280 R HN 0.161 nan 8.270 nan 0.000 0.498 281 L N 2.587 123.841 121.223 0.051 0.000 2.453 281 L HA 0.162 4.499 4.340 -0.004 0.000 0.261 281 L C -0.663 176.185 176.870 -0.036 0.000 1.179 281 L CA -1.199 53.636 54.840 -0.007 0.000 0.813 281 L CB 0.580 42.588 42.059 -0.085 0.000 1.110 281 L HN -0.066 nan 8.230 nan 0.000 0.466 282 P HA 0.002 nan 4.420 nan 0.000 0.251 282 P C 1.057 178.333 177.300 -0.041 0.000 1.223 282 P CA 0.413 63.477 63.100 -0.060 0.000 0.796 282 P CB 0.339 32.003 31.700 -0.060 0.000 1.068 283 K N 1.037 121.406 120.400 -0.052 0.000 2.074 283 K HA -0.073 4.245 4.320 -0.004 0.000 0.209 283 K C 0.889 177.482 176.600 -0.012 0.000 1.048 283 K CA 1.358 57.599 56.287 -0.077 0.000 0.926 283 K CB -0.234 32.144 32.500 -0.202 0.000 0.713 283 K HN 0.063 nan 8.250 nan 0.000 0.444 284 A N 1.249 124.090 122.820 0.036 0.000 2.969 284 A HA 0.189 4.506 4.320 -0.004 0.000 0.328 284 A C 0.633 178.299 177.584 0.136 0.000 1.355 284 A CA -0.531 51.574 52.037 0.113 0.000 1.018 284 A CB 0.311 19.410 19.000 0.164 0.000 1.159 284 A HN 0.309 nan 8.150 nan 0.000 0.505 285 R N 1.330 121.855 120.500 0.043 0.000 2.240 285 R HA 0.107 4.445 4.340 -0.004 0.000 0.203 285 R C -0.382 175.952 176.300 0.057 0.000 1.011 285 R CA 0.726 56.858 56.100 0.053 0.000 1.007 285 R CB 0.155 30.397 30.300 -0.097 0.000 0.911 285 R HN 0.416 nan 8.270 nan 0.000 0.468 286 V N 2.162 121.991 119.914 -0.142 0.000 2.465 286 V HA 0.230 4.347 4.120 -0.004 0.000 0.279 286 V C -0.294 175.743 176.094 -0.096 0.000 1.045 286 V CA -0.493 61.656 62.300 -0.252 0.000 0.938 286 V CB 1.679 33.177 31.823 -0.542 0.000 0.986 286 V HN -0.104 nan 8.190 nan 0.000 0.467 287 V N 5.830 125.680 119.914 -0.107 0.000 2.378 287 V HA 0.376 4.493 4.120 -0.004 0.000 0.288 287 V C -0.140 175.893 176.094 -0.103 0.000 1.016 287 V CA -0.643 61.576 62.300 -0.136 0.000 0.840 287 V CB 1.835 33.495 31.823 -0.270 0.000 0.994 287 V HN 0.595 nan 8.190 nan 0.000 0.431 288 V N 4.066 123.901 119.914 -0.132 0.000 2.406 288 V HA 0.281 4.399 4.120 -0.004 0.000 0.272 288 V C 0.013 176.008 176.094 -0.165 0.000 1.043 288 V CA -0.256 61.915 62.300 -0.215 0.000 0.915 288 V CB 1.145 32.659 31.823 -0.515 0.000 0.988 288 V HN 1.003 nan 8.190 nan 0.000 0.466 289 C N 5.659 124.900 119.300 -0.098 0.000 2.291 289 C HA 0.441 4.898 4.460 -0.004 0.000 0.322 289 C C 0.004 174.974 174.990 -0.032 0.000 1.205 289 C CA -0.885 58.118 59.018 -0.024 0.000 1.495 289 C CB -0.325 27.437 27.740 0.036 0.000 2.127 289 C HN 0.811 nan 8.230 nan 0.000 0.452 290 F N 3.047 122.957 119.950 -0.068 0.000 2.425 290 F HA 0.452 4.977 4.527 -0.004 0.000 0.354 290 F C 0.370 176.196 175.800 0.043 0.000 1.162 290 F CA 0.023 57.964 58.000 -0.099 0.000 1.250 290 F CB -0.068 38.799 39.000 -0.222 0.000 1.579 290 F HN 0.628 nan 8.300 nan 0.000 0.589 291 C N 2.312 121.719 119.300 0.178 0.000 2.889 291 C HA 0.402 4.859 4.460 -0.004 0.000 0.307 291 C C -0.021 175.132 174.990 0.271 0.000 1.251 291 C CA -1.252 57.917 59.018 0.252 0.000 1.593 291 C CB 1.760 29.575 27.740 0.125 0.000 2.104 291 C HN 0.595 nan 8.230 nan 0.000 0.476 292 E N 0.562 120.880 120.200 0.198 0.000 2.390 292 E HA 0.265 4.612 4.350 -0.004 0.000 0.261 292 E C 1.137 177.749 176.600 0.019 0.000 1.076 292 E CA 0.294 56.732 56.400 0.063 0.000 0.905 292 E CB 0.798 30.526 29.700 0.047 0.000 0.984 292 E HN 0.901 nan 8.360 nan 0.000 0.427 293 G N 2.404 111.193 108.800 -0.019 0.000 2.469 293 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.219 293 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.219 293 G C 1.181 175.992 174.900 -0.148 0.000 1.150 293 G CA 0.673 45.724 45.100 -0.081 0.000 0.763 293 G HN 0.352 nan 8.290 nan 0.000 0.561 294 M N 0.883 120.431 119.600 -0.087 0.000 2.460 294 M HA 0.018 4.496 4.480 -0.004 0.000 0.263 294 M C 2.464 178.694 176.300 -0.117 0.000 1.071 294 M CA 0.895 56.131 55.300 -0.107 0.000 1.096 294 M CB -1.238 31.334 32.600 -0.046 0.000 1.408 294 M HN 0.124 nan 8.290 nan 0.000 0.463 295 T N 0.557 115.097 114.554 -0.025 0.000 2.851 295 T HA -0.022 4.326 4.350 -0.004 0.000 0.262 295 T C 2.082 176.743 174.700 -0.065 0.000 1.043 295 T CA 0.933 63.099 62.100 0.110 0.000 1.140 295 T CB -0.007 68.952 68.868 0.151 0.000 0.872 295 T HN 0.133 nan 8.240 nan 0.000 0.446 296 V N 1.577 121.365 119.914 -0.210 0.000 2.295 296 V HA -0.161 3.956 4.120 -0.004 0.000 0.246 296 V C 2.582 178.382 176.094 -0.490 0.000 1.049 296 V CA 1.737 63.794 62.300 -0.405 0.000 1.024 296 V CB -0.584 30.780 31.823 -0.766 0.000 0.648 296 V HN 0.346 nan 8.190 nan 0.000 0.447 297 R N 0.304 120.519 120.500 -0.475 0.000 2.091 297 R HA -0.154 4.183 4.340 -0.004 0.000 0.238 297 R C 2.350 178.258 176.300 -0.653 0.000 1.136 297 R CA 1.793 57.600 56.100 -0.488 0.000 0.959 297 R CB -0.761 29.338 30.300 -0.336 0.000 0.856 297 R HN 0.549 nan 8.270 nan 0.000 0.437 298 G N 1.024 109.320 108.800 -0.840 0.000 2.422 298 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 298 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 298 G C 1.271 175.478 174.900 -1.155 0.000 1.146 298 G CA 0.699 44.847 45.100 -1.586 0.000 0.769 298 G HN 0.324 nan 8.290 nan 0.000 0.547 299 L N 0.411 121.278 121.223 -0.593 0.000 2.072 299 L HA 0.182 4.519 4.340 -0.004 0.000 0.205 299 L C 2.664 179.368 176.870 -0.276 0.000 1.079 299 L CA 1.232 55.956 54.840 -0.194 0.000 0.752 299 L CB -0.442 41.567 42.059 -0.083 0.000 0.906 299 L HN 0.196 nan 8.230 nan 0.000 0.436 300 L N -1.189 119.787 121.223 -0.412 0.000 2.046 300 L HA -0.208 4.129 4.340 -0.004 0.000 0.208 300 L C 2.709 179.223 176.870 -0.594 0.000 1.077 300 L CA 1.537 56.119 54.840 -0.431 0.000 0.747 300 L CB -0.893 40.869 42.059 -0.496 0.000 0.896 300 L HN 0.366 nan 8.230 nan 0.000 0.432 301 S N -0.288 114.902 115.700 -0.850 0.000 2.370 301 S HA -0.200 4.267 4.470 -0.004 0.000 0.226 301 S C 2.110 176.530 174.600 -0.300 0.000 1.033 301 S CA 1.322 59.067 58.200 -0.760 0.000 1.011 301 S CB -0.088 62.732 63.200 -0.632 0.000 0.852 301 S HN 0.450 nan 8.310 nan 0.000 0.457 302 A N 1.179 123.859 122.820 -0.233 0.000 1.930 302 A HA 0.004 4.322 4.320 -0.004 0.000 0.217 302 A C 2.221 179.780 177.584 -0.041 0.000 1.175 302 A CA 1.565 53.557 52.037 -0.076 0.000 0.627 302 A CB -0.619 18.384 19.000 0.005 0.000 0.815 302 A HN 0.632 nan 8.150 nan 0.000 0.443 303 M N -1.363 118.202 119.600 -0.058 0.000 2.159 303 M HA -0.153 4.324 4.480 -0.004 0.000 0.263 303 M C 2.314 178.617 176.300 0.006 0.000 1.063 303 M CA 1.918 57.215 55.300 -0.005 0.000 1.110 303 M CB -0.244 32.357 32.600 0.003 0.000 1.374 303 M HN 0.416 nan 8.290 nan 0.000 0.411 304 R N 0.869 121.374 120.500 0.008 0.000 2.073 304 R HA -0.070 4.267 4.340 -0.004 0.000 0.234 304 R C 1.992 178.318 176.300 0.043 0.000 1.134 304 R CA 1.834 57.976 56.100 0.070 0.000 0.952 304 R CB -0.394 30.029 30.300 0.206 0.000 0.850 304 R HN 0.255 nan 8.270 nan 0.000 0.433 305 R N -0.273 120.243 120.500 0.026 0.000 2.105 305 R HA -0.126 4.212 4.340 -0.004 0.000 0.239 305 R C 2.120 178.429 176.300 0.015 0.000 1.135 305 R CA 1.529 57.641 56.100 0.020 0.000 0.967 305 R CB -0.557 29.750 30.300 0.012 0.000 0.861 305 R HN 0.215 nan 8.270 nan 0.000 0.442 306 L N -0.192 121.038 121.223 0.013 0.000 2.313 306 L HA 0.148 4.485 4.340 -0.004 0.000 0.214 306 L C 0.840 177.714 176.870 0.008 0.000 1.119 306 L CA 1.600 56.447 54.840 0.011 0.000 0.809 306 L CB 0.039 42.107 42.059 0.015 0.000 0.933 306 L HN 0.425 nan 8.230 nan 0.000 0.449 307 G N -0.096 108.710 108.800 0.011 0.000 2.204 307 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.244 307 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.244 307 G C 0.059 174.959 174.900 -0.001 0.000 1.062 307 G CA 0.284 45.388 45.100 0.006 0.000 0.798 307 G HN 0.805 nan 8.290 nan 0.000 0.496 308 V N -3.148 116.767 119.914 0.001 0.000 2.815 308 V HA 0.968 5.086 4.120 -0.004 0.000 0.314 308 V C 0.163 176.253 176.094 -0.006 0.000 1.064 308 V CA -1.218 61.075 62.300 -0.012 0.000 0.952 308 V CB 2.412 34.223 31.823 -0.019 0.000 1.020 308 V HN 0.735 nan 8.190 nan 0.000 0.439 309 V N 1.851 121.751 119.914 -0.023 0.000 3.012 309 V HA 0.767 4.884 4.120 -0.004 0.000 0.307 309 V C 0.963 177.038 176.094 -0.032 0.000 1.166 309 V CA 0.125 62.417 62.300 -0.013 0.000 0.974 309 V CB 1.519 33.336 31.823 -0.009 0.000 1.040 309 V HN 1.746 nan 8.190 nan 0.000 0.428 310 G N 2.339 111.132 108.800 -0.010 0.000 2.321 310 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.287 310 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.287 310 G C 0.482 175.331 174.900 -0.086 0.000 1.018 310 G CA 1.045 46.133 45.100 -0.019 0.000 0.855 310 G HN 0.882 nan 8.290 nan 0.000 0.507 311 E N -1.636 118.459 120.200 -0.174 0.000 2.230 311 E HA 0.186 4.534 4.350 -0.004 0.000 0.192 311 E C 0.406 176.685 176.600 -0.535 0.000 0.987 311 E CA 0.367 56.520 56.400 -0.411 0.000 0.841 311 E CB 0.174 29.490 29.700 -0.641 0.000 0.783 311 E HN 0.559 nan 8.360 nan 0.000 0.481 312 F N -0.416 119.509 119.950 -0.041 0.000 2.575 312 F HA 0.350 4.874 4.527 -0.004 0.000 0.330 312 F C 0.132 175.890 175.800 -0.071 0.000 1.056 312 F CA -1.045 56.917 58.000 -0.064 0.000 0.964 312 F CB 1.901 40.874 39.000 -0.045 0.000 1.258 312 F HN -0.428 nan 8.300 nan 0.000 0.484 313 S N 2.354 118.113 115.700 0.098 0.000 2.532 313 S HA 0.539 5.006 4.470 -0.004 0.000 0.318 313 S C -0.557 174.041 174.600 -0.003 0.000 1.083 313 S CA -0.583 57.605 58.200 -0.020 0.000 1.131 313 S CB -0.013 63.043 63.200 -0.240 0.000 0.973 313 S HN 0.332 nan 8.310 nan 0.000 0.468 314 L N 4.317 125.592 121.223 0.087 0.000 2.326 314 L HA 0.541 4.878 4.340 -0.004 0.000 0.278 314 L C -0.353 176.572 176.870 0.092 0.000 1.092 314 L CA -0.313 54.597 54.840 0.118 0.000 0.810 314 L CB 0.720 42.948 42.059 0.282 0.000 1.153 314 L HN 0.494 nan 8.230 nan 0.000 0.439 315 I N 2.475 123.080 120.570 0.060 0.000 2.448 315 I HA 0.400 4.567 4.170 -0.004 0.000 0.281 315 I C 0.319 176.438 176.117 0.005 0.000 1.027 315 I CA -0.235 61.076 61.300 0.019 0.000 1.111 315 I CB 1.768 39.792 38.000 0.040 0.000 1.236 315 I HN 0.625 nan 8.210 nan 0.000 0.452 316 G N 3.466 112.270 108.800 0.007 0.000 2.432 316 G HA2 0.596 4.554 3.960 -0.004 0.000 0.331 316 G HA3 0.596 4.554 3.960 -0.004 0.000 0.331 316 G C -0.122 174.708 174.900 -0.117 0.000 1.170 316 G CA -0.422 44.716 45.100 0.062 0.000 0.943 316 G HN 0.589 nan 8.290 nan 0.000 0.483 317 S N -0.152 115.409 115.700 -0.231 0.000 2.640 317 S HA 0.165 4.633 4.470 -0.004 0.000 0.262 317 S C 1.114 175.625 174.600 -0.148 0.000 1.232 317 S CA 0.332 58.276 58.200 -0.425 0.000 0.988 317 S CB 1.045 63.622 63.200 -1.039 0.000 1.034 317 S HN 0.694 nan 8.310 nan 0.000 0.569 318 D N -0.796 119.538 120.400 -0.109 0.000 2.390 318 D HA 0.044 4.681 4.640 -0.004 0.000 0.235 318 D C 1.475 177.801 176.300 0.043 0.000 1.040 318 D CA 0.719 54.717 54.000 -0.004 0.000 0.923 318 D CB -1.029 39.791 40.800 0.033 0.000 0.886 318 D HN 0.650 nan 8.370 nan 0.000 0.532 319 G N -0.546 108.304 108.800 0.083 0.000 2.484 319 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.218 319 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.218 319 G C 1.080 176.050 174.900 0.116 0.000 1.130 319 G CA 0.274 45.384 45.100 0.017 0.000 0.784 319 G HN 0.291 nan 8.290 nan 0.000 0.543 320 W N 0.724 121.990 121.300 -0.057 0.000 2.726 320 W HA 0.441 5.099 4.660 -0.004 0.000 0.285 320 W C 1.757 178.215 176.519 -0.102 0.000 1.110 320 W CA 1.338 58.654 57.345 -0.050 0.000 1.579 320 W CB -0.524 28.923 29.460 -0.021 0.000 1.118 320 W HN 0.498 nan 8.180 nan 0.000 0.556 321 A N 1.522 124.363 122.820 0.035 0.000 5.395 321 A HA -0.367 3.950 4.320 -0.004 0.000 0.324 321 A C 0.539 177.852 177.584 -0.452 0.000 1.813 321 A CA 2.558 54.491 52.037 -0.172 0.000 0.714 321 A CB -2.160 16.788 19.000 -0.088 0.000 1.374 321 A HN 0.597 nan 8.150 nan 0.000 0.390 322 D N -0.016 120.071 120.400 -0.522 0.000 2.772 322 D HA 0.383 5.020 4.640 -0.004 0.000 0.272 322 D C 0.134 175.988 176.300 -0.745 0.000 1.314 322 D CA -0.166 53.135 54.000 -1.165 0.000 0.835 322 D CB -0.396 40.007 40.800 -0.661 0.000 1.080 322 D HN 0.599 nan 8.370 nan 0.000 0.482 323 R N 0.735 121.063 120.500 -0.287 0.000 2.298 323 R HA 0.173 4.510 4.340 -0.004 0.000 0.310 323 R C 0.262 176.689 176.300 0.212 0.000 1.068 323 R CA -0.403 55.702 56.100 0.008 0.000 0.957 323 R CB 1.020 31.364 30.300 0.073 0.000 1.003 323 R HN 0.003 nan 8.270 nan 0.000 0.454 324 D N 2.551 123.078 120.400 0.212 0.000 2.149 324 D HA -0.180 4.457 4.640 -0.004 0.000 0.201 324 D C 1.583 177.988 176.300 0.175 0.000 0.972 324 D CA 1.267 55.428 54.000 0.268 0.000 0.835 324 D CB 0.169 41.083 40.800 0.190 0.000 0.966 324 D HN 0.689 nan 8.370 nan 0.000 0.476 325 E N 1.097 121.362 120.200 0.109 0.000 2.267 325 E HA -0.125 4.222 4.350 -0.004 0.000 0.197 325 E C 1.891 178.519 176.600 0.047 0.000 0.998 325 E CA 0.768 57.206 56.400 0.062 0.000 0.830 325 E CB -0.173 29.546 29.700 0.031 0.000 0.751 325 E HN 0.090 nan 8.360 nan 0.000 0.491 326 V N 2.310 122.261 119.914 0.062 0.000 2.346 326 V HA -0.169 3.949 4.120 -0.004 0.000 0.244 326 V C 2.473 178.555 176.094 -0.021 0.000 1.037 326 V CA 1.765 64.040 62.300 -0.042 0.000 1.029 326 V CB -0.439 31.301 31.823 -0.139 0.000 0.663 326 V HN 0.506 nan 8.190 nan 0.000 0.454 327 I N -0.842 119.798 120.570 0.117 0.000 3.860 327 I HA 0.246 4.414 4.170 -0.004 0.000 0.319 327 I C 1.001 177.176 176.117 0.098 0.000 1.279 327 I CA -0.049 61.322 61.300 0.117 0.000 1.220 327 I CB -0.207 37.896 38.000 0.172 0.000 1.027 327 I HN 0.221 nan 8.210 nan 0.000 0.428 328 E N 3.149 123.403 120.200 0.091 0.000 2.757 328 E HA 0.152 4.499 4.350 -0.004 0.000 0.238 328 E C 1.199 177.768 176.600 -0.053 0.000 1.057 328 E CA 1.153 57.574 56.400 0.034 0.000 0.952 328 E CB -0.577 29.147 29.700 0.040 0.000 0.934 328 E HN 0.634 nan 8.360 nan 0.000 0.518 329 G N 3.873 112.579 108.800 -0.156 0.000 2.175 329 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.244 329 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.244 329 G C 0.221 174.704 174.900 -0.695 0.000 0.982 329 G CA 0.309 45.167 45.100 -0.404 0.000 0.641 329 G HN 0.559 nan 8.290 nan 0.000 0.527 330 Y N 0.067 120.301 120.300 -0.110 0.000 2.742 330 Y HA 0.408 4.956 4.550 -0.004 0.000 0.248 330 Y C 1.657 177.438 175.900 -0.199 0.000 1.132 330 Y CA 0.068 58.087 58.100 -0.135 0.000 1.142 330 Y CB 0.573 38.956 38.460 -0.129 0.000 1.222 330 Y HN 0.200 nan 8.280 nan 0.000 0.575 331 E N 0.355 120.420 120.200 -0.225 0.000 2.097 331 E HA -0.185 4.163 4.350 -0.004 0.000 0.196 331 E C 2.073 178.311 176.600 -0.605 0.000 1.000 331 E CA 1.715 57.773 56.400 -0.569 0.000 0.804 331 E CB -0.252 28.784 29.700 -1.106 0.000 0.740 331 E HN 0.287 nan 8.360 nan 0.000 0.454 332 V N 2.018 121.700 119.914 -0.387 0.000 2.287 332 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 332 V C 2.120 178.168 176.094 -0.076 0.000 1.053 332 V CA 2.144 64.334 62.300 -0.183 0.000 1.027 332 V CB -0.675 31.104 31.823 -0.074 0.000 0.646 332 V HN 0.378 nan 8.190 nan 0.000 0.447 333 E N 1.003 121.188 120.200 -0.025 0.000 2.285 333 E HA -0.038 4.309 4.350 -0.004 0.000 0.194 333 E C 2.043 178.663 176.600 0.033 0.000 0.997 333 E CA 1.285 57.696 56.400 0.018 0.000 0.845 333 E CB -0.359 29.363 29.700 0.037 0.000 0.782 333 E HN 0.564 nan 8.360 nan 0.000 0.491 334 A N 1.533 124.365 122.820 0.021 0.000 1.984 334 A HA -0.054 4.263 4.320 -0.004 0.000 0.214 334 A C 1.255 178.920 177.584 0.135 0.000 1.173 334 A CA 0.191 52.300 52.037 0.121 0.000 0.673 334 A CB -0.611 18.475 19.000 0.144 0.000 0.830 334 A HN 0.235 nan 8.150 nan 0.000 0.453 335 N N 0.126 118.839 118.700 0.022 0.000 2.219 335 N HA 0.210 4.948 4.740 -0.004 0.000 0.263 335 N C 1.076 176.643 175.510 0.095 0.000 1.269 335 N CA 1.859 54.951 53.050 0.070 0.000 0.831 335 N CB 0.030 38.585 38.487 0.114 0.000 1.059 335 N HN 0.811 nan 8.380 nan 0.000 0.475 336 G N 1.148 110.000 108.800 0.087 0.000 2.194 336 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.236 336 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.236 336 G C 0.483 175.414 174.900 0.051 0.000 0.987 336 G CA 0.134 45.275 45.100 0.067 0.000 0.635 336 G HN 0.943 nan 8.290 nan 0.000 0.520 337 G N -0.181 108.657 108.800 0.062 0.000 2.491 337 G HA2 0.508 4.465 3.960 -0.004 0.000 0.242 337 G HA3 0.508 4.465 3.960 -0.004 0.000 0.242 337 G C -0.007 174.794 174.900 -0.165 0.000 1.266 337 G CA -0.151 44.945 45.100 -0.007 0.000 0.844 337 G HN 0.697 nan 8.290 nan 0.000 0.571 338 I N 1.336 121.801 120.570 -0.174 0.000 2.378 338 I HA 0.385 4.553 4.170 -0.004 0.000 0.291 338 I C 0.448 176.400 176.117 -0.276 0.000 0.992 338 I CA -0.557 60.656 61.300 -0.145 0.000 1.154 338 I CB 2.123 40.128 38.000 0.008 0.000 1.315 338 I HN 0.639 nan 8.210 nan 0.000 0.448 339 T N 4.161 118.533 114.554 -0.304 0.000 2.916 339 T HA 0.673 5.021 4.350 -0.004 0.000 0.292 339 T C -0.552 174.039 174.700 -0.181 0.000 1.064 339 T CA -0.803 61.093 62.100 -0.340 0.000 1.011 339 T CB 2.189 70.699 68.868 -0.597 0.000 1.152 339 T HN 0.165 nan 8.240 nan 0.000 0.510 340 I N 1.127 121.590 120.570 -0.177 0.000 2.562 340 I HA 0.648 4.816 4.170 -0.004 0.000 0.301 340 I C -0.085 175.984 176.117 -0.081 0.000 1.003 340 I CA -0.826 60.391 61.300 -0.139 0.000 1.127 340 I CB 1.845 39.671 38.000 -0.290 0.000 1.304 340 I HN 0.880 nan 8.210 nan 0.000 0.446 341 K N 4.210 124.632 120.400 0.037 0.000 2.523 341 K HA 0.445 4.762 4.320 -0.004 0.000 0.257 341 K C -1.652 175.118 176.600 0.283 0.000 0.932 341 K CA -0.730 55.614 56.287 0.096 0.000 0.812 341 K CB 2.266 34.767 32.500 0.002 0.000 1.326 341 K HN 0.310 nan 8.250 nan 0.000 0.433 342 L N 3.705 125.104 121.223 0.292 0.000 2.410 342 L HA 0.163 4.501 4.340 -0.004 0.000 0.273 342 L C -0.139 176.827 176.870 0.160 0.000 1.152 342 L CA 0.641 55.649 54.840 0.279 0.000 0.855 342 L CB 0.858 43.067 42.059 0.251 0.000 1.129 342 L HN 0.647 nan 8.230 nan 0.000 0.463 343 Q N 2.208 122.071 119.800 0.105 0.000 2.364 343 Q HA 0.261 4.599 4.340 -0.004 0.000 0.267 343 Q C -0.274 175.730 176.000 0.005 0.000 0.999 343 Q CA 0.263 56.089 55.803 0.040 0.000 0.886 343 Q CB 0.638 29.389 28.738 0.022 0.000 1.243 343 Q HN 0.729 nan 8.270 nan 0.000 0.415 344 S N 1.158 116.836 115.700 -0.036 0.000 2.158 344 S HA 0.382 4.849 4.470 -0.004 0.000 0.160 344 S C -2.583 171.961 174.600 -0.093 0.000 1.693 344 S CA -1.440 56.715 58.200 -0.075 0.000 1.251 344 S CB 0.453 63.636 63.200 -0.028 0.000 1.153 344 S HN 0.365 nan 8.310 nan 0.000 0.439 345 P HA 0.163 nan 4.420 nan 0.000 0.267 345 P C -0.040 177.216 177.300 -0.073 0.000 1.209 345 P CA -0.041 63.007 63.100 -0.086 0.000 0.763 345 P CB 0.401 32.039 31.700 -0.103 0.000 0.816 346 E N 2.435 122.618 120.200 -0.029 0.000 2.414 346 E HA 0.076 4.423 4.350 -0.004 0.000 0.263 346 E C -0.834 175.782 176.600 0.026 0.000 1.000 346 E CA -0.282 56.120 56.400 0.004 0.000 0.914 346 E CB 0.519 30.239 29.700 0.034 0.000 0.948 346 E HN 0.131 nan 8.360 nan 0.000 0.444 347 V N 7.382 127.330 119.914 0.057 0.000 2.259 347 V HA 0.156 4.274 4.120 -0.004 0.000 0.267 347 V C 1.277 177.477 176.094 0.178 0.000 1.051 347 V CA -0.351 62.008 62.300 0.099 0.000 0.830 347 V CB 0.557 32.437 31.823 0.095 0.000 1.080 347 V HN 0.748 nan 8.190 nan 0.000 0.467 348 R N 2.023 122.606 120.500 0.138 0.000 2.103 348 R HA -0.177 4.160 4.340 -0.004 0.000 0.242 348 R C 2.436 178.828 176.300 0.153 0.000 1.142 348 R CA 1.728 57.912 56.100 0.141 0.000 0.960 348 R CB -0.332 30.027 30.300 0.099 0.000 0.858 348 R HN 0.800 nan 8.270 nan 0.000 0.439 349 S N 0.525 116.325 115.700 0.167 0.000 2.419 349 S HA -0.194 4.273 4.470 -0.004 0.000 0.235 349 S C 1.788 176.487 174.600 0.165 0.000 1.019 349 S CA 1.099 59.409 58.200 0.183 0.000 0.982 349 S CB -0.470 62.874 63.200 0.241 0.000 0.789 349 S HN 0.386 nan 8.310 nan 0.000 0.490 350 F N 3.151 123.155 119.950 0.091 0.000 2.113 350 F HA 0.008 4.533 4.527 -0.004 0.000 0.297 350 F C 1.691 177.565 175.800 0.123 0.000 1.103 350 F CA 1.658 59.687 58.000 0.049 0.000 1.248 350 F CB -0.539 38.514 39.000 0.088 0.000 0.999 350 F HN 0.071 nan 8.300 nan 0.000 0.475 351 D N 0.544 120.994 120.400 0.082 0.000 2.123 351 D HA -0.184 4.453 4.640 -0.004 0.000 0.196 351 D C 1.848 178.084 176.300 -0.107 0.000 0.992 351 D CA 1.575 55.574 54.000 -0.001 0.000 0.833 351 D CB -0.612 40.286 40.800 0.163 0.000 0.954 351 D HN 0.333 nan 8.370 nan 0.000 0.455 352 D N -0.524 119.849 120.400 -0.044 0.000 2.149 352 D HA -0.184 4.454 4.640 -0.004 0.000 0.198 352 D C 1.905 178.147 176.300 -0.097 0.000 0.990 352 D CA 0.766 54.737 54.000 -0.047 0.000 0.839 352 D CB -0.376 40.432 40.800 0.014 0.000 0.948 352 D HN 0.363 nan 8.370 nan 0.000 0.460 353 Y N 0.007 120.121 120.300 -0.309 0.000 2.176 353 Y HA -0.129 4.419 4.550 -0.004 0.000 0.291 353 Y C 2.179 177.890 175.900 -0.316 0.000 1.122 353 Y CA 1.033 58.919 58.100 -0.357 0.000 1.128 353 Y CB -0.588 37.452 38.460 -0.700 0.000 1.005 353 Y HN -0.119 nan 8.280 nan 0.000 0.509 354 F N 0.929 120.510 119.950 -0.615 0.000 2.102 354 F HA -0.213 4.312 4.527 -0.004 0.000 0.298 354 F C 1.836 177.414 175.800 -0.369 0.000 1.105 354 F CA 1.772 59.417 58.000 -0.591 0.000 1.239 354 F CB -0.631 37.889 39.000 -0.799 0.000 0.991 354 F HN 0.066 nan 8.300 nan 0.000 0.474 355 L N -0.086 120.908 121.223 -0.382 0.000 2.450 355 L HA -0.176 4.161 4.340 -0.004 0.000 0.224 355 L C 1.722 178.426 176.870 -0.277 0.000 1.149 355 L CA 1.145 55.764 54.840 -0.369 0.000 0.816 355 L CB -0.565 41.313 42.059 -0.301 0.000 0.932 355 L HN 0.150 nan 8.230 nan 0.000 0.449 356 K N -0.369 119.849 120.400 -0.303 0.000 2.358 356 K HA 0.220 4.537 4.320 -0.004 0.000 0.197 356 K C 0.404 176.869 176.600 -0.225 0.000 1.025 356 K CA -0.212 55.943 56.287 -0.220 0.000 1.104 356 K CB 0.441 32.821 32.500 -0.199 0.000 0.855 356 K HN 0.190 nan 8.250 nan 0.000 0.531 357 L N 1.944 122.981 121.223 -0.310 0.000 2.485 357 L HA 0.075 4.412 4.340 -0.004 0.000 0.275 357 L C 0.293 177.206 176.870 0.071 0.000 1.207 357 L CA 0.339 55.043 54.840 -0.226 0.000 0.855 357 L CB 0.307 42.183 42.059 -0.306 0.000 1.114 357 L HN 0.055 nan 8.230 nan 0.000 0.485 358 R N 1.409 121.915 120.500 0.009 0.000 2.750 358 R HA 0.231 4.568 4.340 -0.004 0.000 0.281 358 R C 0.485 176.708 176.300 -0.128 0.000 0.972 358 R CA -0.956 55.121 56.100 -0.037 0.000 0.912 358 R CB 1.753 31.993 30.300 -0.100 0.000 1.187 358 R HN 0.408 nan 8.270 nan 0.000 0.464 359 L N 2.199 123.058 121.223 -0.607 0.000 2.012 359 L HA -0.196 4.141 4.340 -0.004 0.000 0.210 359 L C 1.530 178.269 176.870 -0.218 0.000 1.073 359 L CA 2.360 56.867 54.840 -0.554 0.000 0.748 359 L CB -0.388 40.936 42.059 -1.224 0.000 0.891 359 L HN 0.808 nan 8.230 nan 0.000 0.431 360 D N -2.458 117.807 120.400 -0.225 0.000 2.269 360 D HA -0.137 4.500 4.640 -0.004 0.000 0.208 360 D C 1.693 177.937 176.300 -0.093 0.000 0.963 360 D CA 1.408 55.332 54.000 -0.127 0.000 0.864 360 D CB -0.786 39.943 40.800 -0.118 0.000 0.936 360 D HN 0.538 nan 8.370 nan 0.000 0.505 361 T N -3.766 110.724 114.554 -0.108 0.000 3.014 361 T HA 0.051 4.399 4.350 -0.004 0.000 0.250 361 T C 0.870 175.494 174.700 -0.127 0.000 1.060 361 T CA -0.363 61.675 62.100 -0.104 0.000 1.040 361 T CB -0.432 68.372 68.868 -0.106 0.000 0.971 361 T HN -0.033 nan 8.240 nan 0.000 0.497 362 N N 3.220 121.825 118.700 -0.158 0.000 2.807 362 N HA 0.128 4.866 4.740 -0.004 0.000 0.259 362 N C 1.054 176.486 175.510 -0.131 0.000 1.149 362 N CA 0.177 53.079 53.050 -0.246 0.000 1.042 362 N CB 0.551 38.685 38.487 -0.588 0.000 1.367 362 N HN 0.516 nan 8.380 nan 0.000 0.516 363 T N -0.671 113.819 114.554 -0.106 0.000 3.044 363 T HA 0.008 4.355 4.350 -0.004 0.000 0.250 363 T C 1.545 176.206 174.700 -0.064 0.000 1.081 363 T CA 0.062 62.132 62.100 -0.052 0.000 1.040 363 T CB -0.000 68.840 68.868 -0.047 0.000 0.962 363 T HN 0.533 nan 8.240 nan 0.000 0.506 364 R N 0.960 121.371 120.500 -0.148 0.000 2.236 364 R HA 0.138 4.475 4.340 -0.004 0.000 0.208 364 R C 0.774 177.080 176.300 0.010 0.000 1.036 364 R CA 0.361 56.352 56.100 -0.182 0.000 1.001 364 R CB -0.405 29.588 30.300 -0.512 0.000 0.896 364 R HN 0.191 nan 8.270 nan 0.000 0.464 365 N N 2.482 121.236 118.700 0.090 0.000 2.500 365 N HA 0.119 4.856 4.740 -0.004 0.000 0.236 365 N C -1.780 173.855 175.510 0.207 0.000 1.022 365 N CA -2.510 50.738 53.050 0.330 0.000 0.935 365 N CB 1.580 40.305 38.487 0.396 0.000 1.147 365 N HN -0.010 nan 8.380 nan 0.000 0.512 366 P HA -0.042 nan 4.420 nan 0.000 0.226 366 P C 0.669 177.960 177.300 -0.014 0.000 1.153 366 P CA 0.936 63.952 63.100 -0.140 0.000 0.777 366 P CB 0.143 31.577 31.700 -0.444 0.000 0.794 367 W N -2.304 119.197 121.300 0.336 0.000 3.290 367 W HA 0.171 4.828 4.660 -0.005 0.000 0.287 367 W C 1.611 178.379 176.519 0.415 0.000 1.288 367 W CA -0.533 57.012 57.345 0.335 0.000 1.725 367 W CB -1.000 28.627 29.460 0.279 0.000 1.103 367 W HN -0.115 nan 8.180 nan 0.000 0.670 368 F N 2.160 122.381 119.950 0.451 0.000 2.095 368 F HA -0.117 4.407 4.527 -0.004 0.000 0.298 368 F C -0.500 175.563 175.800 0.438 0.000 1.104 368 F CA 1.287 59.574 58.000 0.479 0.000 1.232 368 F CB -1.788 37.427 39.000 0.359 0.000 0.987 368 F HN -0.224 nan 8.300 nan 0.000 0.475 369 P HA -0.229 nan 4.420 nan 0.000 0.215 369 P C 1.575 178.933 177.300 0.097 0.000 1.157 369 P CA 2.100 65.267 63.100 0.113 0.000 0.868 369 P CB -0.137 31.523 31.700 -0.066 0.000 0.788 370 E N -1.400 118.906 120.200 0.177 0.000 2.077 370 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 370 E C 1.861 178.601 176.600 0.233 0.000 0.989 370 E CA 0.848 57.373 56.400 0.209 0.000 0.800 370 E CB -0.532 29.358 29.700 0.316 0.000 0.746 370 E HN 0.108 nan 8.360 nan 0.000 0.452 371 F N 0.909 120.938 119.950 0.133 0.000 2.102 371 F HA -0.201 4.323 4.527 -0.004 0.000 0.298 371 F C 2.088 177.885 175.800 -0.006 0.000 1.105 371 F CA 1.682 59.712 58.000 0.051 0.000 1.239 371 F CB -0.660 38.357 39.000 0.028 0.000 0.991 371 F HN 0.196 nan 8.300 nan 0.000 0.474 372 W N 1.756 122.740 121.300 -0.526 0.000 2.335 372 W HA -0.259 4.398 4.660 -0.004 0.000 0.311 372 W C 2.285 178.616 176.519 -0.313 0.000 1.213 372 W CA 2.423 59.448 57.345 -0.532 0.000 1.274 372 W CB -0.710 28.600 29.460 -0.249 0.000 1.148 372 W HN 0.251 nan 8.180 nan 0.000 0.498 373 Q N -1.638 118.212 119.800 0.084 0.000 2.096 373 Q HA -0.287 4.050 4.340 -0.004 0.000 0.204 373 Q C 2.326 178.277 176.000 -0.082 0.000 0.982 373 Q CA 1.859 57.702 55.803 0.068 0.000 0.850 373 Q CB -0.878 27.959 28.738 0.164 0.000 0.901 373 Q HN 0.412 nan 8.270 nan 0.000 0.422 374 H N 0.609 119.591 119.070 -0.145 0.000 2.395 374 H HA -0.032 4.522 4.556 -0.004 0.000 0.299 374 H C 2.163 177.233 175.328 -0.430 0.000 1.070 374 H CA 1.404 57.371 56.048 -0.136 0.000 1.356 374 H CB 0.349 30.102 29.762 -0.015 0.000 1.401 374 H HN 0.001 nan 8.280 nan 0.000 0.524 375 R N 0.350 120.397 120.500 -0.754 0.000 2.092 375 R HA -0.086 4.251 4.340 -0.004 0.000 0.231 375 R C 1.241 176.802 176.300 -1.232 0.000 1.119 375 R CA 1.627 57.038 56.100 -1.149 0.000 0.970 375 R CB -0.678 28.487 30.300 -1.891 0.000 0.864 375 R HN 0.293 nan 8.270 nan 0.000 0.440 376 F N 0.508 120.045 119.950 -0.689 0.000 2.654 376 F HA 0.297 4.822 4.527 -0.004 0.000 0.303 376 F C -0.085 175.356 175.800 -0.598 0.000 1.099 376 F CA -0.569 57.080 58.000 -0.586 0.000 1.270 376 F CB 0.227 38.872 39.000 -0.592 0.000 1.024 376 F HN -0.052 nan 8.300 nan 0.000 0.548 377 Q N 0.626 119.941 119.800 -0.808 0.000 2.443 377 Q HA -0.234 4.104 4.340 -0.004 0.000 0.337 377 Q C -0.336 175.116 176.000 -0.913 0.000 1.401 377 Q CA 0.505 55.324 55.803 -1.640 0.000 0.943 377 Q CB -2.059 25.951 28.738 -1.214 0.000 1.177 377 Q HN 0.602 nan 8.270 nan 0.000 0.394 378 c N -1.862 116.493 118.600 -0.409 0.000 3.213 378 c HA 0.923 5.490 4.570 -0.004 0.000 0.319 378 c C -0.018 174.175 174.090 0.172 0.000 1.386 378 c CA -1.128 55.199 56.329 -0.002 0.000 1.494 378 c CB 2.072 44.602 42.510 0.034 0.000 1.905 378 c HN 0.724 nan 8.230 nan 0.000 0.456 379 R N 0.360 120.968 120.500 0.179 0.000 2.939 379 R HA 0.883 5.220 4.340 -0.004 0.000 0.254 379 R C -1.783 174.596 176.300 0.133 0.000 1.123 379 R CA -0.850 55.357 56.100 0.177 0.000 1.020 379 R CB 1.160 31.560 30.300 0.167 0.000 1.206 379 R HN 0.778 nan 8.270 nan 0.000 0.491 380 L N 1.256 122.553 121.223 0.124 0.000 2.401 380 L HA 0.413 4.750 4.340 -0.004 0.000 0.263 380 L C -2.389 174.568 176.870 0.145 0.000 1.004 380 L CA -2.403 52.510 54.840 0.123 0.000 0.881 380 L CB 2.037 44.162 42.059 0.110 0.000 1.219 380 L HN 0.438 nan 8.230 nan 0.000 0.441 381 P HA -0.050 nan 4.420 nan 0.000 0.259 381 P C 0.982 178.342 177.300 0.099 0.000 1.163 381 P CA 0.989 64.145 63.100 0.093 0.000 0.760 381 P CB 0.593 32.333 31.700 0.066 0.000 0.762 382 G N 1.499 110.354 108.800 0.092 0.000 2.166 382 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.260 382 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.260 382 G C 0.342 175.291 174.900 0.083 0.000 0.986 382 G CA -0.111 45.032 45.100 0.072 0.000 0.683 382 G HN 0.750 nan 8.290 nan 0.000 0.527 383 H N -0.003 119.100 119.070 0.054 0.000 2.652 383 H HA 0.329 4.883 4.556 -0.004 0.000 0.349 383 H C 1.713 177.080 175.328 0.065 0.000 1.099 383 H CA 0.297 56.382 56.048 0.061 0.000 1.417 383 H CB 0.941 30.751 29.762 0.079 0.000 1.457 383 H HN 0.094 nan 8.280 nan 0.000 0.568 384 L N 3.891 125.107 121.223 -0.012 0.000 2.081 384 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 384 L C 0.814 177.847 176.870 0.271 0.000 1.080 384 L CA 1.365 56.271 54.840 0.109 0.000 0.754 384 L CB 0.075 42.148 42.059 0.024 0.000 0.893 384 L HN 0.545 nan 8.230 nan 0.000 0.433 385 L N 0.411 121.959 121.223 0.542 0.000 2.825 385 L HA 0.238 4.576 4.340 -0.004 0.000 0.236 385 L C -0.023 176.964 176.870 0.194 0.000 1.301 385 L CA -0.280 54.739 54.840 0.299 0.000 0.977 385 L CB 0.591 42.807 42.059 0.262 0.000 1.300 385 L HN 0.117 nan 8.230 nan 0.000 0.486 386 E N 1.850 122.171 120.200 0.201 0.000 2.257 386 E HA 0.003 4.350 4.350 -0.004 0.000 0.278 386 E C -0.005 176.670 176.600 0.124 0.000 1.049 386 E CA -0.383 56.107 56.400 0.151 0.000 0.876 386 E CB 0.718 30.509 29.700 0.152 0.000 1.035 386 E HN 0.277 nan 8.360 nan 0.000 0.419 387 N N 6.095 124.877 118.700 0.136 0.000 2.452 387 N HA 0.008 4.746 4.740 -0.004 0.000 0.266 387 N C -1.757 173.798 175.510 0.075 0.000 1.209 387 N CA -1.207 51.927 53.050 0.140 0.000 0.929 387 N CB 1.109 39.756 38.487 0.267 0.000 1.063 387 N HN 0.426 nan 8.380 nan 0.000 0.472 388 P HA 0.094 nan 4.420 nan 0.000 0.255 388 P C -0.063 177.151 177.300 -0.144 0.000 1.248 388 P CA 0.266 63.345 63.100 -0.036 0.000 0.807 388 P CB 0.512 32.201 31.700 -0.019 0.000 1.150 389 N N -0.258 118.239 118.700 -0.338 0.000 2.325 389 N HA 0.094 4.832 4.740 -0.004 0.000 0.182 389 N C 0.045 175.069 175.510 -0.810 0.000 1.088 389 N CA 0.481 53.139 53.050 -0.654 0.000 0.879 389 N CB 0.098 38.004 38.487 -0.969 0.000 0.983 389 N HN 0.248 nan 8.380 nan 0.000 0.471 390 F N 0.139 120.103 119.950 0.023 0.000 2.532 390 F HA 0.439 4.964 4.527 -0.004 0.000 0.321 390 F C 1.370 177.184 175.800 0.023 0.000 1.089 390 F CA -0.962 57.048 58.000 0.016 0.000 0.926 390 F CB 2.238 41.244 39.000 0.011 0.000 1.168 390 F HN -0.397 nan 8.300 nan 0.000 0.459 391 K N 1.042 121.556 120.400 0.190 0.000 2.202 391 K HA 0.038 4.355 4.320 -0.004 0.000 0.201 391 K C 0.369 177.033 176.600 0.107 0.000 1.051 391 K CA 0.193 56.550 56.287 0.115 0.000 0.977 391 K CB 0.177 32.722 32.500 0.075 0.000 0.792 391 K HN 0.584 nan 8.250 nan 0.000 0.469 392 K N 1.502 121.967 120.400 0.108 0.000 2.319 392 K HA 0.185 4.502 4.320 -0.004 0.000 0.265 392 K C -0.172 176.476 176.600 0.080 0.000 1.000 392 K CA -0.392 55.938 56.287 0.072 0.000 0.943 392 K CB 0.938 33.466 32.500 0.047 0.000 0.950 392 K HN -0.299 nan 8.250 nan 0.000 0.485 393 V N 2.207 122.158 119.914 0.061 0.000 2.539 393 V HA 0.089 4.206 4.120 -0.004 0.000 0.292 393 V C 0.027 176.158 176.094 0.062 0.000 1.045 393 V CA -1.096 61.245 62.300 0.067 0.000 0.945 393 V CB 1.265 33.121 31.823 0.055 0.000 0.993 393 V HN 0.944 nan 8.190 nan 0.000 0.464 394 c N 3.388 122.043 118.600 0.092 0.000 2.653 394 c HA 0.210 4.778 4.570 -0.004 0.000 0.421 394 c C 2.160 176.291 174.090 0.069 0.000 1.334 394 c CA 0.298 56.703 56.329 0.126 0.000 1.885 394 c CB -0.070 42.586 42.510 0.243 0.000 2.645 394 c HN 1.083 nan 8.230 nan 0.000 0.601 395 T N -0.400 114.186 114.554 0.053 0.000 2.937 395 T HA 0.229 4.576 4.350 -0.004 0.000 0.260 395 T C 1.561 176.254 174.700 -0.012 0.000 1.051 395 T CA 1.381 63.486 62.100 0.008 0.000 1.141 395 T CB -0.219 68.639 68.868 -0.017 0.000 0.879 395 T HN 1.752 nan 8.240 nan 0.000 0.459 396 G N 1.368 110.185 108.800 0.029 0.000 2.194 396 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.236 396 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.236 396 G C 0.596 175.487 174.900 -0.016 0.000 0.987 396 G CA 0.156 45.180 45.100 -0.128 0.000 0.635 396 G HN 0.538 nan 8.290 nan 0.000 0.520 397 N N 0.960 119.681 118.700 0.036 0.000 2.234 397 N HA 0.234 4.972 4.740 -0.004 0.000 0.227 397 N C 0.179 175.661 175.510 -0.046 0.000 1.151 397 N CA 0.132 53.190 53.050 0.013 0.000 0.865 397 N CB 0.642 39.111 38.487 -0.030 0.000 1.066 397 N HN 0.560 nan 8.380 nan 0.000 0.515 398 E N 0.434 120.554 120.200 -0.135 0.000 2.392 398 E HA 0.125 4.473 4.350 -0.004 0.000 0.259 398 E C 0.012 176.305 176.600 -0.511 0.000 1.108 398 E CA 0.083 56.105 56.400 -0.630 0.000 0.916 398 E CB 0.736 29.407 29.700 -1.716 0.000 0.989 398 E HN -0.112 nan 8.360 nan 0.000 0.432 399 S N 1.518 116.985 115.700 -0.388 0.000 2.462 399 S HA 0.221 4.689 4.470 -0.004 0.000 0.294 399 S C 0.687 175.330 174.600 0.073 0.000 1.144 399 S CA -0.640 57.492 58.200 -0.113 0.000 1.088 399 S CB 0.271 63.437 63.200 -0.058 0.000 1.009 399 S HN 0.541 nan 8.310 nan 0.000 0.484 400 L N 4.285 125.562 121.223 0.090 0.000 2.551 400 L HA 0.059 4.397 4.340 -0.004 0.000 0.228 400 L C 1.978 178.898 176.870 0.084 0.000 1.153 400 L CA 0.699 55.609 54.840 0.117 0.000 0.851 400 L CB -0.242 41.786 42.059 -0.051 0.000 0.959 400 L HN 0.737 nan 8.230 nan 0.000 0.451 401 E N 0.642 120.864 120.200 0.036 0.000 2.285 401 E HA -0.127 4.220 4.350 -0.004 0.000 0.194 401 E C 0.566 177.255 176.600 0.148 0.000 0.997 401 E CA 0.032 56.466 56.400 0.058 0.000 0.845 401 E CB 0.017 29.723 29.700 0.011 0.000 0.782 401 E HN 0.580 nan 8.360 nan 0.000 0.491 402 E N 2.179 122.457 120.200 0.130 0.000 2.351 402 E HA -0.054 4.294 4.350 -0.004 0.000 0.266 402 E C -0.144 176.528 176.600 0.119 0.000 1.031 402 E CA -0.236 56.230 56.400 0.109 0.000 0.911 402 E CB 0.190 29.945 29.700 0.092 0.000 0.986 402 E HN -0.054 nan 8.360 nan 0.000 0.446 403 N N 1.212 119.973 118.700 0.102 0.000 2.713 403 N HA -0.284 4.453 4.740 -0.004 0.000 0.251 403 N C -0.819 174.762 175.510 0.118 0.000 1.117 403 N CA 1.102 54.200 53.050 0.080 0.000 0.770 403 N CB -1.883 36.623 38.487 0.032 0.000 1.137 403 N HN 0.680 nan 8.380 nan 0.000 0.566 404 Y N 1.168 121.506 120.300 0.064 0.000 2.610 404 Y HA 0.253 4.801 4.550 -0.004 0.000 0.332 404 Y C 0.209 176.162 175.900 0.088 0.000 1.201 404 Y CA 0.129 58.290 58.100 0.102 0.000 1.465 404 Y CB 0.688 39.231 38.460 0.138 0.000 1.283 404 Y HN -0.048 nan 8.280 nan 0.000 0.563 405 V N 7.095 126.553 119.914 -0.761 0.000 2.668 405 V HA 0.199 4.317 4.120 -0.004 0.000 0.304 405 V C -0.632 174.967 176.094 -0.825 0.000 1.071 405 V CA -1.188 60.743 62.300 -0.615 0.000 0.894 405 V CB 1.674 33.348 31.823 -0.248 0.000 1.008 405 V HN 0.758 nan 8.190 nan 0.000 0.425 406 Q N 2.389 121.824 119.800 -0.608 0.000 2.286 406 Q HA 0.208 4.545 4.340 -0.004 0.000 0.257 406 Q C -0.117 175.744 176.000 -0.230 0.000 0.941 406 Q CA -0.510 55.103 55.803 -0.317 0.000 0.912 406 Q CB 1.071 29.786 28.738 -0.039 0.000 1.192 406 Q HN 0.846 nan 8.270 nan 0.000 0.410 407 D N 1.834 122.083 120.400 -0.253 0.000 2.658 407 D HA -0.127 4.511 4.640 -0.004 0.000 0.230 407 D C 0.791 176.965 176.300 -0.211 0.000 1.118 407 D CA 0.896 54.740 54.000 -0.260 0.000 0.848 407 D CB 0.867 41.443 40.800 -0.372 0.000 1.160 407 D HN 0.588 nan 8.370 nan 0.000 0.497 408 S N 3.528 119.135 115.700 -0.154 0.000 2.474 408 S HA -0.105 4.363 4.470 -0.004 0.000 0.235 408 S C 1.239 175.806 174.600 -0.055 0.000 0.997 408 S CA 0.485 58.631 58.200 -0.090 0.000 0.949 408 S CB 0.002 63.178 63.200 -0.040 0.000 0.766 408 S HN 0.457 nan 8.310 nan 0.000 0.517 409 K N 0.221 120.570 120.400 -0.084 0.000 2.372 409 K HA 0.327 4.645 4.320 -0.004 0.000 0.200 409 K C 1.315 177.880 176.600 -0.057 0.000 1.022 409 K CA -0.093 56.236 56.287 0.070 0.000 1.125 409 K CB -0.148 32.404 32.500 0.086 0.000 0.855 409 K HN 0.359 nan 8.250 nan 0.000 0.524 410 M N 1.290 120.760 119.600 -0.217 0.000 2.089 410 M HA -0.142 4.335 4.480 -0.004 0.000 0.257 410 M C 1.825 177.991 176.300 -0.225 0.000 1.071 410 M CA 2.014 57.120 55.300 -0.323 0.000 1.096 410 M CB -1.038 31.317 32.600 -0.408 0.000 1.330 410 M HN 0.198 nan 8.290 nan 0.000 0.403 411 G N -1.302 107.366 108.800 -0.220 0.000 2.442 411 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.219 411 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.219 411 G C 1.274 176.069 174.900 -0.175 0.000 1.141 411 G CA 0.940 45.901 45.100 -0.232 0.000 0.763 411 G HN 0.492 nan 8.290 nan 0.000 0.554 412 F N 0.628 120.566 119.950 -0.021 0.000 2.146 412 F HA -0.021 4.504 4.527 -0.004 0.000 0.298 412 F C 2.858 178.701 175.800 0.072 0.000 1.096 412 F CA 0.529 58.559 58.000 0.050 0.000 1.275 412 F CB -0.785 38.275 39.000 0.099 0.000 1.008 412 F HN -0.028 nan 8.300 nan 0.000 0.480 413 V N 0.494 120.462 119.914 0.090 0.000 2.255 413 V HA -0.309 3.809 4.120 -0.004 0.000 0.247 413 V C 2.376 178.497 176.094 0.044 0.000 1.051 413 V CA 1.883 64.112 62.300 -0.119 0.000 1.018 413 V CB -0.660 30.899 31.823 -0.439 0.000 0.641 413 V HN 0.276 nan 8.190 nan 0.000 0.445 414 I N 0.493 121.087 120.570 0.040 0.000 2.179 414 I HA -0.225 3.943 4.170 -0.004 0.000 0.242 414 I C 2.335 178.647 176.117 0.325 0.000 1.088 414 I CA 1.528 62.923 61.300 0.158 0.000 1.357 414 I CB -0.554 37.535 38.000 0.147 0.000 1.051 414 I HN 0.359 nan 8.210 nan 0.000 0.409 415 N N 1.129 120.005 118.700 0.293 0.000 2.244 415 N HA -0.100 4.638 4.740 -0.004 0.000 0.183 415 N C 1.847 177.644 175.510 0.478 0.000 1.016 415 N CA 1.421 54.726 53.050 0.424 0.000 0.866 415 N CB -0.322 38.331 38.487 0.277 0.000 0.980 415 N HN 0.355 nan 8.380 nan 0.000 0.430 416 A N 0.944 123.985 122.820 0.367 0.000 1.930 416 A HA -0.029 4.288 4.320 -0.004 0.000 0.217 416 A C 2.270 180.009 177.584 0.258 0.000 1.175 416 A CA 0.786 53.025 52.037 0.338 0.000 0.627 416 A CB -0.520 18.684 19.000 0.340 0.000 0.815 416 A HN 0.203 nan 8.150 nan 0.000 0.443 417 I N -2.293 118.400 120.570 0.204 0.000 2.252 417 I HA -0.241 3.926 4.170 -0.004 0.000 0.245 417 I C 2.316 178.434 176.117 0.002 0.000 1.102 417 I CA 1.287 62.629 61.300 0.071 0.000 1.385 417 I CB -0.402 37.601 38.000 0.005 0.000 1.064 417 I HN 0.365 nan 8.210 nan 0.000 0.414 418 Y N 0.839 121.169 120.300 0.051 0.000 2.274 418 Y HA -0.218 4.329 4.550 -0.004 0.000 0.290 418 Y C 2.628 178.416 175.900 -0.186 0.000 1.145 418 Y CA 1.335 59.378 58.100 -0.095 0.000 1.203 418 Y CB -0.398 37.996 38.460 -0.111 0.000 0.984 418 Y HN 0.126 nan 8.280 nan 0.000 0.533 419 A N -0.526 122.433 122.820 0.231 0.000 1.902 419 A HA -0.254 4.063 4.320 -0.004 0.000 0.217 419 A C 2.168 179.874 177.584 0.204 0.000 1.181 419 A CA 1.907 54.167 52.037 0.373 0.000 0.623 419 A CB -0.718 18.708 19.000 0.709 0.000 0.818 419 A HN 0.442 nan 8.150 nan 0.000 0.443 420 M N 0.277 119.941 119.600 0.107 0.000 2.086 420 M HA -0.044 4.433 4.480 -0.004 0.000 0.261 420 M C 2.186 178.466 176.300 -0.032 0.000 1.067 420 M CA 1.783 57.097 55.300 0.023 0.000 1.116 420 M CB -0.692 31.900 32.600 -0.014 0.000 1.348 420 M HN 0.378 nan 8.290 nan 0.000 0.407 421 A N -1.042 121.716 122.820 -0.104 0.000 1.940 421 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 421 A C 2.157 179.604 177.584 -0.229 0.000 1.176 421 A CA 1.900 53.814 52.037 -0.206 0.000 0.631 421 A CB -1.269 17.534 19.000 -0.330 0.000 0.814 421 A HN 0.712 nan 8.150 nan 0.000 0.446 422 H N -0.950 118.032 119.070 -0.147 0.000 2.428 422 H HA -0.074 4.480 4.556 -0.004 0.000 0.296 422 H C 2.459 177.775 175.328 -0.019 0.000 1.062 422 H CA 1.270 57.259 56.048 -0.098 0.000 1.350 422 H CB -0.369 29.315 29.762 -0.129 0.000 1.403 422 H HN 0.533 nan 8.280 nan 0.000 0.533 423 G N 0.667 109.543 108.800 0.126 0.000 2.408 423 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.217 423 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.217 423 G C 1.896 176.798 174.900 0.003 0.000 1.150 423 G CA 0.296 45.467 45.100 0.119 0.000 0.776 423 G HN 0.237 nan 8.290 nan 0.000 0.542 424 L N -0.241 120.947 121.223 -0.057 0.000 2.109 424 L HA -0.041 4.297 4.340 -0.004 0.000 0.207 424 L C 2.888 179.649 176.870 -0.182 0.000 1.086 424 L CA 1.289 56.062 54.840 -0.112 0.000 0.760 424 L CB -0.328 41.662 42.059 -0.114 0.000 0.910 424 L HN 0.249 nan 8.230 nan 0.000 0.437 425 Q N 0.610 120.279 119.800 -0.218 0.000 2.050 425 Q HA -0.198 4.140 4.340 -0.004 0.000 0.202 425 Q C 1.963 177.717 176.000 -0.409 0.000 0.980 425 Q CA 1.848 57.450 55.803 -0.335 0.000 0.840 425 Q CB -0.133 28.399 28.738 -0.344 0.000 0.898 425 Q HN 0.353 nan 8.270 nan 0.000 0.424 426 N N -0.120 118.437 118.700 -0.238 0.000 2.166 426 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 426 N C 1.627 176.813 175.510 -0.541 0.000 1.019 426 N CA 1.601 54.539 53.050 -0.187 0.000 0.856 426 N CB -0.390 38.134 38.487 0.062 0.000 0.993 426 N HN 0.466 nan 8.380 nan 0.000 0.426 427 M N -0.047 119.081 119.600 -0.787 0.000 2.132 427 M HA -0.167 4.310 4.480 -0.004 0.000 0.263 427 M C 2.202 178.169 176.300 -0.555 0.000 1.065 427 M CA 1.554 56.102 55.300 -1.254 0.000 1.122 427 M CB -0.219 31.976 32.600 -0.674 0.000 1.365 427 M HN 0.197 nan 8.290 nan 0.000 0.411 428 H N -0.650 118.188 119.070 -0.387 0.000 2.353 428 H HA -0.193 4.360 4.556 -0.004 0.000 0.300 428 H C 1.615 176.896 175.328 -0.078 0.000 1.090 428 H CA 2.373 58.293 56.048 -0.213 0.000 1.327 428 H CB -0.366 29.274 29.762 -0.203 0.000 1.383 428 H HN 0.647 nan 8.280 nan 0.000 0.508 429 H N -0.709 118.303 119.070 -0.097 0.000 2.387 429 H HA -0.068 4.486 4.556 -0.004 0.000 0.299 429 H C 2.258 177.527 175.328 -0.099 0.000 1.090 429 H CA 0.704 56.709 56.048 -0.073 0.000 1.332 429 H CB 0.328 30.084 29.762 -0.009 0.000 1.386 429 H HN 0.436 nan 8.280 nan 0.000 0.516 430 A N 0.419 123.230 122.820 -0.016 0.000 1.943 430 A HA 0.030 4.347 4.320 -0.004 0.000 0.213 430 A C 2.147 179.736 177.584 0.008 0.000 1.181 430 A CA 0.523 52.578 52.037 0.029 0.000 0.653 430 A CB -0.112 18.971 19.000 0.139 0.000 0.833 430 A HN 0.242 nan 8.150 nan 0.000 0.451 431 L N -1.459 119.715 121.223 -0.082 0.000 2.416 431 L HA 0.053 4.390 4.340 -0.004 0.000 0.216 431 L C 0.314 177.120 176.870 -0.107 0.000 1.098 431 L CA 0.208 55.017 54.840 -0.053 0.000 0.840 431 L CB 0.210 42.242 42.059 -0.046 0.000 0.981 431 L HN 0.345 nan 8.230 nan 0.000 0.462 432 c N 1.026 119.494 118.600 -0.220 0.000 2.975 432 c HA 0.292 4.859 4.570 -0.004 0.000 0.234 432 c C -2.167 171.870 174.090 -0.088 0.000 1.666 432 c CA -1.338 54.854 56.329 -0.229 0.000 1.534 432 c CB -0.342 41.826 42.510 -0.569 0.000 2.642 432 c HN 0.104 nan 8.230 nan 0.000 0.516 433 P HA 0.223 nan 4.420 nan 0.000 0.267 433 P C 0.932 178.231 177.300 -0.001 0.000 1.209 433 P CA 1.719 64.822 63.100 0.006 0.000 0.763 433 P CB 0.694 32.397 31.700 0.005 0.000 0.816 434 G N 1.971 110.758 108.800 -0.022 0.000 2.199 434 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.254 434 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.254 434 G C 0.200 175.016 174.900 -0.140 0.000 0.982 434 G CA -0.248 44.797 45.100 -0.092 0.000 0.632 434 G HN 0.719 nan 8.290 nan 0.000 0.529 435 H N -0.033 119.046 119.070 0.015 0.000 2.487 435 H HA 0.448 5.001 4.556 -0.004 0.000 0.333 435 H C 1.533 176.962 175.328 0.169 0.000 1.114 435 H CA 0.145 56.231 56.048 0.063 0.000 1.310 435 H CB 2.073 31.854 29.762 0.032 0.000 1.462 435 H HN -0.007 nan 8.280 nan 0.000 0.516 436 V N 2.917 122.967 119.914 0.227 0.000 2.255 436 V HA -0.068 4.050 4.120 -0.004 0.000 0.243 436 V C 1.651 177.835 176.094 0.151 0.000 1.038 436 V CA 1.866 64.260 62.300 0.157 0.000 1.008 436 V CB -0.392 31.481 31.823 0.083 0.000 0.645 436 V HN 0.853 nan 8.190 nan 0.000 0.449 437 G N -0.964 107.928 108.800 0.154 0.000 2.606 437 G HA2 0.541 4.499 3.960 -0.004 0.000 0.262 437 G HA3 0.541 4.499 3.960 -0.004 0.000 0.262 437 G C -0.627 174.399 174.900 0.211 0.000 1.394 437 G CA -0.872 44.276 45.100 0.081 0.000 1.044 437 G HN 0.233 nan 8.290 nan 0.000 0.553 438 L N 0.209 121.484 121.223 0.087 0.000 2.456 438 L HA 0.275 4.613 4.340 -0.004 0.000 0.272 438 L C 0.968 177.833 176.870 -0.008 0.000 1.189 438 L CA -0.633 54.264 54.840 0.094 0.000 0.846 438 L CB 0.385 42.456 42.059 0.021 0.000 1.111 438 L HN 0.684 nan 8.230 nan 0.000 0.475 439 c N -0.145 118.380 118.600 -0.124 0.000 2.564 439 c HA 0.428 4.995 4.570 -0.004 0.000 0.381 439 c C 1.458 175.449 174.090 -0.165 0.000 1.297 439 c CA -0.725 55.421 56.329 -0.305 0.000 1.846 439 c CB 1.345 43.379 42.510 -0.793 0.000 2.198 439 c HN 0.878 nan 8.230 nan 0.000 0.507 440 D N 0.752 121.065 120.400 -0.146 0.000 2.190 440 D HA -0.064 4.574 4.640 -0.004 0.000 0.200 440 D C 2.185 178.453 176.300 -0.054 0.000 0.992 440 D CA 2.234 56.191 54.000 -0.072 0.000 0.854 440 D CB -0.302 40.469 40.800 -0.049 0.000 0.936 440 D HN 0.799 nan 8.370 nan 0.000 0.462 441 A N -0.338 122.439 122.820 -0.073 0.000 2.125 441 A HA -0.066 4.251 4.320 -0.004 0.000 0.219 441 A C 1.718 179.289 177.584 -0.020 0.000 1.156 441 A CA 0.924 52.939 52.037 -0.036 0.000 0.671 441 A CB -0.265 18.710 19.000 -0.042 0.000 0.794 441 A HN 0.216 nan 8.150 nan 0.000 0.459 442 M N -1.033 118.546 119.600 -0.034 0.000 2.685 442 M HA 0.188 4.666 4.480 -0.004 0.000 0.355 442 M C -0.802 175.493 176.300 -0.007 0.000 1.197 442 M CA 0.223 55.517 55.300 -0.010 0.000 0.947 442 M CB 0.557 33.158 32.600 0.002 0.000 1.346 442 M HN 0.045 nan 8.290 nan 0.000 0.516 443 K N 2.376 122.770 120.400 -0.011 0.000 2.626 443 K HA 0.374 4.692 4.320 -0.004 0.000 0.223 443 K C -2.435 174.166 176.600 0.001 0.000 0.992 443 K CA -1.120 55.163 56.287 -0.006 0.000 1.024 443 K CB 1.630 34.123 32.500 -0.013 0.000 1.225 443 K HN 0.061 nan 8.250 nan 0.000 0.498 444 P HA 0.340 nan 4.420 nan 0.000 0.284 444 P C -0.172 177.137 177.300 0.016 0.000 1.292 444 P CA -0.642 62.465 63.100 0.010 0.000 0.800 444 P CB 1.080 32.789 31.700 0.015 0.000 1.188 445 I N 0.879 121.459 120.570 0.017 0.000 2.556 445 I HA 0.002 4.169 4.170 -0.004 0.000 0.284 445 I C 0.890 177.035 176.117 0.045 0.000 1.114 445 I CA 0.101 61.418 61.300 0.028 0.000 1.418 445 I CB 0.083 38.095 38.000 0.019 0.000 1.394 445 I HN 0.302 nan 8.210 nan 0.000 0.552 446 D N 6.019 126.458 120.400 0.066 0.000 2.393 446 D HA 0.092 4.730 4.640 -0.004 0.000 0.232 446 D C 1.190 177.555 176.300 0.107 0.000 1.192 446 D CA -0.095 53.953 54.000 0.080 0.000 0.882 446 D CB 1.443 42.294 40.800 0.086 0.000 1.038 446 D HN 0.729 nan 8.370 nan 0.000 0.499 447 G N 4.174 113.035 108.800 0.101 0.000 2.475 447 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.220 447 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.220 447 G C 1.535 176.584 174.900 0.248 0.000 1.125 447 G CA 0.705 45.892 45.100 0.144 0.000 0.755 447 G HN 0.523 nan 8.290 nan 0.000 0.565 448 R N 0.363 120.998 120.500 0.225 0.000 2.092 448 R HA 0.011 4.348 4.340 -0.004 0.000 0.231 448 R C 2.459 178.816 176.300 0.094 0.000 1.119 448 R CA 1.517 57.751 56.100 0.223 0.000 0.970 448 R CB -0.165 30.233 30.300 0.164 0.000 0.864 448 R HN 0.309 nan 8.270 nan 0.000 0.440 449 K N -0.037 120.426 120.400 0.105 0.000 2.076 449 K HA -0.099 4.219 4.320 -0.004 0.000 0.204 449 K C 1.966 178.675 176.600 0.182 0.000 1.051 449 K CA 0.935 57.276 56.287 0.090 0.000 0.949 449 K CB -0.203 32.414 32.500 0.195 0.000 0.726 449 K HN 0.076 nan 8.250 nan 0.000 0.443 450 L N 1.707 123.072 121.223 0.238 0.000 2.043 450 L HA -0.177 4.160 4.340 -0.004 0.000 0.212 450 L C 2.043 179.005 176.870 0.153 0.000 1.075 450 L CA 1.387 56.379 54.840 0.253 0.000 0.752 450 L CB -0.569 41.581 42.059 0.151 0.000 0.891 450 L HN 0.114 nan 8.230 nan 0.000 0.432 451 L N -0.474 120.791 121.223 0.070 0.000 2.042 451 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 451 L C 2.083 178.891 176.870 -0.103 0.000 1.076 451 L CA 2.001 56.807 54.840 -0.058 0.000 0.749 451 L CB -1.013 40.916 42.059 -0.216 0.000 0.893 451 L HN 0.347 nan 8.230 nan 0.000 0.432 452 D N -0.839 119.480 120.400 -0.134 0.000 2.117 452 D HA -0.192 4.445 4.640 -0.004 0.000 0.197 452 D C 2.122 178.308 176.300 -0.191 0.000 0.987 452 D CA 1.543 55.410 54.000 -0.222 0.000 0.829 452 D CB -0.270 40.309 40.800 -0.369 0.000 0.961 452 D HN 0.356 nan 8.370 nan 0.000 0.460 453 F N 0.936 120.894 119.950 0.013 0.000 2.186 453 F HA -0.039 4.485 4.527 -0.004 0.000 0.299 453 F C 2.469 178.303 175.800 0.057 0.000 1.090 453 F CA 0.447 58.474 58.000 0.044 0.000 1.307 453 F CB -0.675 38.351 39.000 0.044 0.000 1.019 453 F HN -0.088 nan 8.300 nan 0.000 0.489 454 L N -0.527 120.800 121.223 0.173 0.000 1.994 454 L HA -0.250 4.087 4.340 -0.004 0.000 0.208 454 L C 2.447 179.323 176.870 0.010 0.000 1.071 454 L CA 0.841 55.717 54.840 0.059 0.000 0.745 454 L CB -0.648 41.348 42.059 -0.105 0.000 0.892 454 L HN 0.071 nan 8.230 nan 0.000 0.431 455 I N 0.171 120.704 120.570 -0.062 0.000 2.315 455 I HA -0.303 3.864 4.170 -0.004 0.000 0.251 455 I C 2.052 178.310 176.117 0.234 0.000 1.125 455 I CA 1.759 63.062 61.300 0.004 0.000 1.392 455 I CB -0.825 37.156 38.000 -0.032 0.000 1.065 455 I HN 0.322 nan 8.210 nan 0.000 0.424 456 K N -0.014 120.508 120.400 0.204 0.000 2.374 456 K HA 0.122 4.440 4.320 -0.004 0.000 0.196 456 K C 0.630 177.407 176.600 0.296 0.000 1.023 456 K CA -0.107 56.319 56.287 0.232 0.000 1.103 456 K CB 0.345 32.933 32.500 0.147 0.000 0.848 456 K HN 0.084 nan 8.250 nan 0.000 0.528 457 S N 1.131 117.060 115.700 0.382 0.000 2.584 457 S HA 0.244 4.712 4.470 -0.004 0.000 0.273 457 S C -0.064 174.792 174.600 0.426 0.000 1.311 457 S CA -0.654 57.789 58.200 0.406 0.000 1.034 457 S CB 1.290 64.762 63.200 0.453 0.000 0.939 457 S HN 0.312 nan 8.310 nan 0.000 0.513 458 S N 1.685 117.578 115.700 0.322 0.000 2.556 458 S HA 0.897 5.365 4.470 -0.004 0.000 0.271 458 S C -0.918 173.794 174.600 0.186 0.000 1.135 458 S CA -0.978 57.342 58.200 0.199 0.000 0.858 458 S CB 1.214 64.474 63.200 0.100 0.000 1.114 458 S HN 0.842 nan 8.310 nan 0.000 0.468 459 F N -1.463 118.401 119.950 -0.144 0.000 2.926 459 F HA 0.755 5.280 4.527 -0.005 0.000 0.321 459 F C -2.076 173.639 175.800 -0.141 0.000 1.168 459 F CA -1.462 56.395 58.000 -0.238 0.000 0.890 459 F CB 0.594 39.196 39.000 -0.662 0.000 1.357 459 F HN 0.450 nan 8.300 nan 0.000 0.468 460 V N 2.201 122.127 119.914 0.019 0.000 2.383 460 V HA 0.627 4.744 4.120 -0.004 0.000 0.275 460 V C 0.792 176.876 176.094 -0.017 0.000 1.036 460 V CA -0.051 62.206 62.300 -0.072 0.000 0.889 460 V CB 0.602 32.420 31.823 -0.009 0.000 0.985 460 V HN 1.095 nan 8.190 nan 0.000 0.459 461 G N 2.543 111.237 108.800 -0.177 0.000 2.684 461 G HA2 0.265 4.223 3.960 -0.004 0.000 0.255 461 G HA3 0.265 4.223 3.960 -0.004 0.000 0.255 461 G C 1.161 176.010 174.900 -0.084 0.000 1.219 461 G CA 0.055 45.100 45.100 -0.091 0.000 0.901 461 G HN 0.589 nan 8.290 nan 0.000 0.548 462 V N -0.190 119.670 119.914 -0.090 0.000 2.688 462 V HA -0.098 4.020 4.120 -0.004 0.000 0.256 462 V C 2.150 178.211 176.094 -0.056 0.000 1.084 462 V CA 2.549 64.798 62.300 -0.085 0.000 1.103 462 V CB -0.112 31.694 31.823 -0.029 0.000 0.688 462 V HN 0.543 nan 8.190 nan 0.000 0.480 463 S N -0.563 115.092 115.700 -0.074 0.000 2.575 463 S HA 0.439 4.907 4.470 -0.004 0.000 0.237 463 S C 1.231 175.798 174.600 -0.054 0.000 0.975 463 S CA 0.497 58.659 58.200 -0.064 0.000 0.960 463 S CB 0.706 63.849 63.200 -0.094 0.000 0.822 463 S HN 1.034 nan 8.310 nan 0.000 0.472 464 G N 2.695 111.462 108.800 -0.056 0.000 2.176 464 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.253 464 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.253 464 G C -0.050 174.820 174.900 -0.051 0.000 0.979 464 G CA 0.220 45.293 45.100 -0.045 0.000 0.641 464 G HN 0.605 nan 8.290 nan 0.000 0.530 465 E N 1.160 121.315 120.200 -0.074 0.000 2.374 465 E HA 0.426 4.773 4.350 -0.004 0.000 0.260 465 E C -0.360 176.164 176.600 -0.127 0.000 1.101 465 E CA -0.412 55.945 56.400 -0.072 0.000 0.907 465 E CB 1.103 30.746 29.700 -0.094 0.000 1.014 465 E HN 0.462 nan 8.360 nan 0.000 0.427 466 E N 0.955 121.098 120.200 -0.094 0.000 2.167 466 E HA 0.283 4.631 4.350 -0.004 0.000 0.284 466 E C -0.873 175.621 176.600 -0.177 0.000 1.016 466 E CA -0.603 55.722 56.400 -0.125 0.000 0.817 466 E CB 1.744 31.428 29.700 -0.028 0.000 1.080 466 E HN 0.253 nan 8.360 nan 0.000 0.397 467 V N 5.928 125.558 119.914 -0.473 0.000 2.394 467 V HA 0.468 4.586 4.120 -0.004 0.000 0.282 467 V C -0.256 175.552 176.094 -0.475 0.000 1.031 467 V CA -0.553 61.349 62.300 -0.663 0.000 0.881 467 V CB 0.216 31.291 31.823 -1.247 0.000 0.982 467 V HN 0.629 nan 8.190 nan 0.000 0.451 468 W N 4.465 125.346 121.300 -0.699 0.000 3.005 468 W HA 0.735 5.393 4.660 -0.004 0.000 0.343 468 W C -2.610 173.444 176.519 -0.776 0.000 1.243 468 W CA -1.525 55.468 57.345 -0.586 0.000 1.186 468 W CB 1.187 30.497 29.460 -0.250 0.000 1.453 468 W HN 0.350 nan 8.180 nan 0.000 0.575 469 F N 1.902 121.931 119.950 0.132 0.000 2.576 469 F HA 0.334 4.859 4.527 -0.004 0.000 0.313 469 F C 0.561 176.411 175.800 0.083 0.000 1.078 469 F CA -0.673 57.277 58.000 -0.083 0.000 0.921 469 F CB 1.449 40.448 39.000 -0.001 0.000 1.232 469 F HN 0.204 nan 8.300 nan 0.000 0.459 470 D N -0.028 120.435 120.400 0.105 0.000 2.478 470 D HA 0.105 4.742 4.640 -0.004 0.000 0.269 470 D C 0.959 177.369 176.300 0.183 0.000 1.232 470 D CA -0.430 53.699 54.000 0.216 0.000 1.059 470 D CB 0.218 41.085 40.800 0.111 0.000 1.104 470 D HN 0.785 nan 8.370 nan 0.000 0.566 471 E N -0.386 119.901 120.200 0.144 0.000 2.209 471 E HA -0.236 4.111 4.350 -0.004 0.000 0.196 471 E C 1.104 177.739 176.600 0.058 0.000 0.993 471 E CA 1.065 57.517 56.400 0.088 0.000 0.819 471 E CB -0.353 29.387 29.700 0.066 0.000 0.745 471 E HN 0.399 nan 8.360 nan 0.000 0.477 472 K N -0.071 120.369 120.400 0.068 0.000 2.404 472 K HA 0.157 4.475 4.320 -0.004 0.000 0.194 472 K C 0.852 177.499 176.600 0.079 0.000 1.023 472 K CA 0.369 56.694 56.287 0.063 0.000 1.094 472 K CB 0.668 33.208 32.500 0.066 0.000 0.841 472 K HN 0.331 nan 8.250 nan 0.000 0.523 473 G N 1.988 110.836 108.800 0.079 0.000 2.143 473 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.249 473 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.249 473 G C -0.476 174.519 174.900 0.158 0.000 0.981 473 G CA -0.044 45.098 45.100 0.069 0.000 0.665 473 G HN 0.267 nan 8.290 nan 0.000 0.528 474 D N 0.476 120.941 120.400 0.109 0.000 2.253 474 D HA 0.693 5.330 4.640 -0.004 0.000 0.249 474 D C 0.680 176.914 176.300 -0.110 0.000 1.049 474 D CA 0.728 54.753 54.000 0.042 0.000 0.929 474 D CB 1.581 42.391 40.800 0.016 0.000 1.176 474 D HN 0.598 nan 8.370 nan 0.000 0.437 475 A N 1.717 124.440 122.820 -0.162 0.000 2.299 475 A HA 0.693 5.011 4.320 -0.004 0.000 0.332 475 A C -2.383 174.986 177.584 -0.359 0.000 1.131 475 A CA -1.164 50.651 52.037 -0.371 0.000 0.844 475 A CB 0.712 19.559 19.000 -0.255 0.000 1.251 475 A HN 0.367 nan 8.150 nan 0.000 0.486 476 P HA 0.407 nan 4.420 nan 0.000 0.274 476 P C -0.112 177.124 177.300 -0.107 0.000 1.246 476 P CA 0.041 62.986 63.100 -0.259 0.000 0.795 476 P CB 0.944 32.484 31.700 -0.267 0.000 1.006 477 G N 0.739 109.570 108.800 0.052 0.000 2.495 477 G HA2 0.627 4.584 3.960 -0.004 0.000 0.318 477 G HA3 0.627 4.584 3.960 -0.004 0.000 0.318 477 G C -0.976 173.937 174.900 0.022 0.000 1.257 477 G CA -0.781 44.320 45.100 0.001 0.000 0.962 477 G HN 0.351 nan 8.290 nan 0.000 0.483 478 R N 1.343 121.706 120.500 -0.229 0.000 2.473 478 R HA 0.390 4.727 4.340 -0.004 0.000 0.303 478 R C -1.475 174.731 176.300 -0.157 0.000 1.002 478 R CA -0.544 55.522 56.100 -0.057 0.000 0.884 478 R CB 1.724 32.018 30.300 -0.010 0.000 1.173 478 R HN 0.599 nan 8.270 nan 0.000 0.464 479 Y N 0.228 120.716 120.300 0.315 0.000 2.549 479 Y HA 0.357 4.904 4.550 -0.005 0.000 0.339 479 Y C 0.276 176.298 175.900 0.203 0.000 1.053 479 Y CA -1.022 57.205 58.100 0.211 0.000 1.105 479 Y CB 1.668 40.219 38.460 0.151 0.000 1.258 479 Y HN 0.339 nan 8.280 nan 0.000 0.478 480 D N 1.728 122.305 120.400 0.294 0.000 2.181 480 D HA 0.383 5.021 4.640 -0.004 0.000 0.248 480 D C -0.697 175.720 176.300 0.196 0.000 1.020 480 D CA -0.137 53.982 54.000 0.199 0.000 0.891 480 D CB 1.861 42.622 40.800 -0.065 0.000 1.187 480 D HN 0.223 nan 8.370 nan 0.000 0.443 481 I N 2.384 123.105 120.570 0.252 0.000 2.362 481 I HA 0.279 4.446 4.170 -0.004 0.000 0.289 481 I C 0.141 176.362 176.117 0.173 0.000 0.994 481 I CA -0.578 60.825 61.300 0.172 0.000 1.158 481 I CB 0.925 39.030 38.000 0.175 0.000 1.315 481 I HN 0.128 nan 8.210 nan 0.000 0.451 482 M N 5.155 124.798 119.600 0.072 0.000 2.644 482 M HA 0.420 4.898 4.480 -0.004 0.000 0.316 482 M C -0.276 176.050 176.300 0.043 0.000 1.200 482 M CA -0.564 54.785 55.300 0.083 0.000 0.944 482 M CB 1.620 34.254 32.600 0.056 0.000 1.691 482 M HN 0.507 nan 8.290 nan 0.000 0.471 483 N N 1.390 120.131 118.700 0.069 0.000 2.500 483 N HA 0.330 5.068 4.740 -0.004 0.000 0.291 483 N C -1.860 173.657 175.510 0.012 0.000 1.092 483 N CA -0.557 52.505 53.050 0.020 0.000 0.890 483 N CB 1.821 40.323 38.487 0.024 0.000 1.466 483 N HN 0.499 nan 8.380 nan 0.000 0.507 484 L N 3.001 124.193 121.223 -0.052 0.000 2.410 484 L HA 0.257 4.594 4.340 -0.004 0.000 0.273 484 L C -0.472 176.409 176.870 0.017 0.000 1.144 484 L CA 0.956 55.720 54.840 -0.127 0.000 0.863 484 L CB 0.397 42.351 42.059 -0.175 0.000 1.140 484 L HN 0.620 nan 8.230 nan 0.000 0.463 485 Q N 3.225 123.059 119.800 0.058 0.000 2.501 485 Q HA 0.287 4.624 4.340 -0.004 0.000 0.288 485 Q C -1.789 174.319 176.000 0.179 0.000 1.051 485 Q CA -0.808 55.073 55.803 0.131 0.000 0.788 485 Q CB 2.355 31.134 28.738 0.070 0.000 1.469 485 Q HN 0.523 nan 8.270 nan 0.000 0.416 486 Y N 1.958 122.246 120.300 -0.019 0.000 2.504 486 Y HA 0.223 4.771 4.550 -0.004 0.000 0.339 486 Y C 0.012 175.821 175.900 -0.152 0.000 0.974 486 Y CA -0.421 57.527 58.100 -0.254 0.000 1.232 486 Y CB 0.295 38.572 38.460 -0.306 0.000 1.108 486 Y HN 0.659 nan 8.280 nan 0.000 0.509 487 T N 0.885 115.196 114.554 -0.404 0.000 2.667 487 T HA 0.025 4.372 4.350 -0.004 0.000 0.305 487 T C 1.014 175.476 174.700 -0.397 0.000 1.022 487 T CA -0.234 61.686 62.100 -0.300 0.000 0.995 487 T CB 0.612 69.354 68.868 -0.210 0.000 1.026 487 T HN 0.561 nan 8.240 nan 0.000 0.527 488 E N 0.269 120.337 120.200 -0.220 0.000 2.331 488 E HA 0.157 4.504 4.350 -0.004 0.000 0.199 488 E C 0.914 177.379 176.600 -0.225 0.000 1.008 488 E CA 0.988 57.283 56.400 -0.174 0.000 0.843 488 E CB -0.658 28.988 29.700 -0.090 0.000 0.761 488 E HN 0.790 nan 8.360 nan 0.000 0.507 489 A N 0.381 123.025 122.820 -0.293 0.000 2.256 489 A HA 0.300 4.618 4.320 -0.004 0.000 0.318 489 A C 0.167 177.468 177.584 -0.472 0.000 1.103 489 A CA -0.492 51.385 52.037 -0.266 0.000 0.860 489 A CB 0.359 19.252 19.000 -0.178 0.000 1.182 489 A HN 0.185 nan 8.150 nan 0.000 0.501 490 N N 0.198 118.728 118.700 -0.283 0.000 3.167 490 N HA 0.101 4.839 4.740 -0.004 0.000 0.318 490 N C -0.009 175.383 175.510 -0.196 0.000 1.268 490 N CA 0.030 52.956 53.050 -0.207 0.000 1.197 490 N CB -0.171 38.330 38.487 0.023 0.000 1.464 490 N HN 0.533 nan 8.380 nan 0.000 0.555 491 R N 1.147 121.366 120.500 -0.470 0.000 2.739 491 R HA 0.231 4.568 4.340 -0.004 0.000 0.271 491 R C -1.774 174.322 176.300 -0.340 0.000 1.010 491 R CA -0.583 55.374 56.100 -0.238 0.000 0.897 491 R CB 1.094 31.322 30.300 -0.120 0.000 1.236 491 R HN 0.108 nan 8.270 nan 0.000 0.466 492 Y N 1.193 121.519 120.300 0.044 0.000 2.342 492 Y HA 0.350 4.897 4.550 -0.004 0.000 0.338 492 Y C -0.351 175.521 175.900 -0.047 0.000 0.965 492 Y CA -0.356 57.765 58.100 0.034 0.000 1.159 492 Y CB 1.595 40.086 38.460 0.050 0.000 1.157 492 Y HN 0.387 nan 8.280 nan 0.000 0.486 493 D N 1.418 121.847 120.400 0.049 0.000 2.433 493 D HA 0.194 4.832 4.640 -0.004 0.000 0.236 493 D C -1.163 175.111 176.300 -0.043 0.000 1.026 493 D CA -0.711 53.302 54.000 0.022 0.000 0.884 493 D CB 1.536 42.361 40.800 0.041 0.000 1.384 493 D HN 0.408 nan 8.370 nan 0.000 0.477 494 Y N 0.737 121.084 120.300 0.077 0.000 2.613 494 Y HA 0.205 4.753 4.550 -0.004 0.000 0.354 494 Y C 0.380 176.305 175.900 0.041 0.000 1.063 494 Y CA -0.396 57.730 58.100 0.042 0.000 1.384 494 Y CB 0.437 38.910 38.460 0.021 0.000 1.199 494 Y HN -0.048 nan 8.280 nan 0.000 0.517 495 V N 3.784 123.787 119.914 0.149 0.000 2.530 495 V HA -0.015 4.103 4.120 -0.004 0.000 0.282 495 V C 0.397 176.590 176.094 0.164 0.000 1.048 495 V CA -0.706 61.669 62.300 0.126 0.000 0.997 495 V CB 0.441 32.303 31.823 0.066 0.000 0.987 495 V HN 0.671 nan 8.190 nan 0.000 0.477 496 H N 4.272 123.370 119.070 0.047 0.000 2.955 496 H HA 0.258 4.811 4.556 -0.004 0.000 0.290 496 H C 0.630 175.965 175.328 0.011 0.000 1.047 496 H CA -0.233 55.836 56.048 0.036 0.000 1.484 496 H CB 1.232 31.017 29.762 0.037 0.000 1.501 496 H HN 0.618 nan 8.280 nan 0.000 0.521 497 V N 1.760 121.716 119.914 0.070 0.000 3.477 497 V HA 0.555 4.673 4.120 -0.004 0.000 0.297 497 V C 0.693 176.729 176.094 -0.097 0.000 1.433 497 V CA 0.490 62.747 62.300 -0.072 0.000 1.052 497 V CB 0.426 32.236 31.823 -0.022 0.000 0.895 497 V HN 0.863 nan 8.190 nan 0.000 0.438 498 G N 0.176 108.928 108.800 -0.080 0.000 2.321 498 G HA2 0.548 4.506 3.960 -0.004 0.000 0.296 498 G HA3 0.548 4.506 3.960 -0.004 0.000 0.296 498 G C -0.761 174.251 174.900 0.186 0.000 1.287 498 G CA 0.317 45.411 45.100 -0.010 0.000 0.846 498 G HN 1.027 nan 8.290 nan 0.000 0.508 499 T N -3.514 111.160 114.554 0.200 0.000 2.853 499 T HA 0.575 4.922 4.350 -0.004 0.000 0.311 499 T C -2.083 172.817 174.700 0.333 0.000 1.307 499 T CA -0.464 61.815 62.100 0.298 0.000 1.019 499 T CB 2.339 71.360 68.868 0.254 0.000 1.264 499 T HN 1.326 nan 8.240 nan 0.000 0.497 500 W N 2.598 124.028 121.300 0.216 0.000 2.336 500 W HA 0.581 5.238 4.660 -0.004 0.000 0.315 500 W C -0.950 175.696 176.519 0.212 0.000 1.016 500 W CA -0.556 56.915 57.345 0.211 0.000 1.318 500 W CB 0.719 30.338 29.460 0.265 0.000 1.247 500 W HN 0.996 nan 8.180 nan 0.000 0.414 501 H N 4.976 123.932 119.070 -0.191 0.000 2.724 501 H HA 0.200 4.754 4.556 -0.004 0.000 0.278 501 H C 0.313 175.371 175.328 -0.450 0.000 1.159 501 H CA 0.039 55.968 56.048 -0.198 0.000 1.254 501 H CB 0.260 29.950 29.762 -0.120 0.000 1.412 501 H HN 0.627 nan 8.280 nan 0.000 0.488 502 E N 3.632 123.402 120.200 -0.717 0.000 2.199 502 E HA -0.301 4.046 4.350 -0.004 0.000 0.208 502 E C 0.949 177.086 176.600 -0.773 0.000 1.310 502 E CA 0.717 56.742 56.400 -0.624 0.000 0.709 502 E CB -1.441 27.990 29.700 -0.448 0.000 1.127 502 E HN 1.161 nan 8.360 nan 0.000 0.354 503 G N -1.789 105.983 108.800 -1.713 0.000 2.238 503 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.217 503 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.217 503 G C 0.250 174.714 174.900 -0.727 0.000 0.996 503 G CA -0.120 44.423 45.100 -0.929 0.000 0.632 503 G HN 0.371 nan 8.290 nan 0.000 0.503 504 V N 1.955 121.412 119.914 -0.762 0.000 2.398 504 V HA 0.688 4.806 4.120 -0.004 0.000 0.286 504 V C 0.130 176.015 176.094 -0.348 0.000 1.026 504 V CA -0.767 61.304 62.300 -0.381 0.000 0.868 504 V CB 1.624 33.337 31.823 -0.183 0.000 0.982 504 V HN 0.452 nan 8.190 nan 0.000 0.443 505 L N 6.190 127.339 121.223 -0.123 0.000 2.278 505 L HA 0.499 4.836 4.340 -0.004 0.000 0.287 505 L C -0.075 176.813 176.870 0.030 0.000 1.072 505 L CA 0.378 55.258 54.840 0.066 0.000 0.819 505 L CB 0.522 42.684 42.059 0.172 0.000 1.176 505 L HN 0.596 nan 8.230 nan 0.000 0.435 506 N N 7.459 126.193 118.700 0.057 0.000 2.518 506 N HA 0.463 5.201 4.740 -0.004 0.000 0.254 506 N C -1.036 174.495 175.510 0.035 0.000 0.979 506 N CA -0.181 52.883 53.050 0.023 0.000 0.930 506 N CB 1.791 40.283 38.487 0.008 0.000 1.152 506 N HN 0.547 nan 8.380 nan 0.000 0.505 507 I N 0.431 121.010 120.570 0.014 0.000 2.647 507 I HA 0.166 4.333 4.170 -0.004 0.000 0.295 507 I C -0.481 175.630 176.117 -0.009 0.000 1.078 507 I CA -0.751 60.559 61.300 0.018 0.000 1.048 507 I CB 2.503 40.540 38.000 0.063 0.000 1.239 507 I HN 0.174 nan 8.210 nan 0.000 0.421 508 D N 4.500 124.864 120.400 -0.059 0.000 2.522 508 D HA 0.094 4.731 4.640 -0.004 0.000 0.218 508 D C 0.869 177.094 176.300 -0.125 0.000 1.149 508 D CA 0.016 53.938 54.000 -0.130 0.000 0.981 508 D CB 0.405 41.019 40.800 -0.310 0.000 1.041 508 D HN 0.320 nan 8.370 nan 0.000 0.518 509 D N 1.103 121.520 120.400 0.029 0.000 2.254 509 D HA -0.275 4.363 4.640 -0.004 0.000 0.201 509 D C 1.700 178.064 176.300 0.106 0.000 0.998 509 D CA 1.137 55.211 54.000 0.124 0.000 0.885 509 D CB -0.011 40.887 40.800 0.163 0.000 0.915 509 D HN 0.656 nan 8.370 nan 0.000 0.460 510 Y N 0.769 121.108 120.300 0.065 0.000 2.337 510 Y HA 0.115 4.663 4.550 -0.004 0.000 0.293 510 Y C 1.900 177.827 175.900 0.045 0.000 1.123 510 Y CA 0.608 58.737 58.100 0.049 0.000 1.201 510 Y CB -0.391 38.090 38.460 0.034 0.000 1.011 510 Y HN -0.245 nan 8.280 nan 0.000 0.545 511 K N 0.887 120.890 120.400 -0.661 0.000 2.283 511 K HA 0.049 4.366 4.320 -0.004 0.000 0.202 511 K C 0.626 177.155 176.600 -0.119 0.000 1.048 511 K CA 0.666 56.702 56.287 -0.418 0.000 0.948 511 K CB -0.060 32.129 32.500 -0.517 0.000 0.742 511 K HN 0.350 nan 8.250 nan 0.000 0.458 512 I N 0.000 120.527 120.570 -0.071 0.000 2.984 512 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 512 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 512 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494