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 1cw2_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.647 176.600 0.078 0.000 1.382 2 E CA 0.000 56.462 56.400 0.103 0.000 0.976 2 E CB 0.000 29.744 29.700 0.073 0.000 0.812 3 R N 0.506 121.031 120.500 0.041 0.000 2.083 3 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 3 R C 1.292 177.506 176.300 -0.143 0.000 1.137 3 R CA 2.214 58.267 56.100 -0.078 0.000 0.951 3 R CB -0.322 29.880 30.300 -0.163 0.000 0.851 3 R HN 0.239 nan 8.270 nan 0.000 0.434 4 Y N 0.138 120.424 120.300 -0.024 0.000 2.200 4 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 4 Y C 2.342 178.217 175.900 -0.041 0.000 1.137 4 Y CA 1.500 59.531 58.100 -0.116 0.000 1.163 4 Y CB -0.213 38.315 38.460 0.114 0.000 0.988 4 Y HN 0.179 nan 8.280 nan 0.000 0.518 5 E N 0.444 120.809 120.200 0.276 0.000 2.049 5 E HA -0.270 4.080 4.350 -0.001 0.000 0.198 5 E C 1.751 178.444 176.600 0.156 0.000 1.007 5 E CA 1.708 58.258 56.400 0.251 0.000 0.809 5 E CB -0.317 29.493 29.700 0.184 0.000 0.749 5 E HN 0.631 nan 8.360 nan 0.000 0.450 6 N N 0.309 119.051 118.700 0.071 0.000 2.069 6 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 6 N C 2.027 177.531 175.510 -0.010 0.000 1.031 6 N CA 0.836 53.903 53.050 0.029 0.000 0.852 6 N CB -0.164 38.323 38.487 0.000 0.000 1.018 6 N HN 0.054 nan 8.380 nan 0.000 0.423 7 L N 0.642 121.799 121.223 -0.111 0.000 2.012 7 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 7 L C 1.651 178.444 176.870 -0.129 0.000 1.073 7 L CA 1.713 56.431 54.840 -0.203 0.000 0.748 7 L CB -0.679 41.127 42.059 -0.423 0.000 0.891 7 L HN 0.039 nan 8.230 nan 0.000 0.431 8 F N 0.134 120.128 119.950 0.073 0.000 2.171 8 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 8 F C 2.559 178.389 175.800 0.050 0.000 1.090 8 F CA 1.042 59.083 58.000 0.069 0.000 1.293 8 F CB -1.529 37.527 39.000 0.095 0.000 1.013 8 F HN 0.223 nan 8.300 nan 0.000 0.486 9 A N -0.630 122.319 122.820 0.215 0.000 1.902 9 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 9 A C 2.234 179.874 177.584 0.095 0.000 1.181 9 A CA 1.688 53.806 52.037 0.135 0.000 0.623 9 A CB -0.890 18.171 19.000 0.102 0.000 0.818 9 A HN 0.428 nan 8.150 nan 0.000 0.443 10 Q N -0.636 119.206 119.800 0.070 0.000 2.084 10 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 10 Q C 2.044 178.075 176.000 0.052 0.000 0.978 10 Q CA 1.444 57.272 55.803 0.043 0.000 0.844 10 Q CB -0.196 28.550 28.738 0.012 0.000 0.898 10 Q HN 0.715 nan 8.270 nan 0.000 0.426 11 L N 0.267 121.535 121.223 0.077 0.000 2.156 11 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 11 L C 2.158 179.081 176.870 0.088 0.000 1.095 11 L CA 0.915 55.807 54.840 0.086 0.000 0.770 11 L CB -0.384 41.752 42.059 0.129 0.000 0.914 11 L HN 0.295 nan 8.230 nan 0.000 0.439 12 N N 0.255 119.018 118.700 0.104 0.000 2.142 12 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 12 N C 1.451 176.994 175.510 0.054 0.000 1.023 12 N CA 1.424 54.520 53.050 0.077 0.000 0.852 12 N CB 0.045 38.581 38.487 0.082 0.000 0.998 12 N HN 0.135 nan 8.380 nan 0.000 0.424 13 D N -0.382 120.049 120.400 0.052 0.000 2.221 13 D HA -0.100 4.539 4.640 -0.001 0.000 0.204 13 D C 1.421 177.739 176.300 0.031 0.000 0.982 13 D CA 0.859 54.881 54.000 0.037 0.000 0.857 13 D CB -0.060 40.761 40.800 0.034 0.000 0.934 13 D HN 0.291 nan 8.370 nan 0.000 0.475 14 R N -0.407 120.114 120.500 0.034 0.000 2.334 14 R HA 0.237 4.576 4.340 -0.001 0.000 0.216 14 R C -0.051 176.266 176.300 0.028 0.000 0.905 14 R CA -0.243 55.874 56.100 0.028 0.000 1.064 14 R CB 0.325 30.641 30.300 0.027 0.000 1.046 14 R HN -0.139 nan 8.270 nan 0.000 0.508 15 R N 1.022 121.542 120.500 0.033 0.000 3.264 15 R HA -0.208 4.132 4.340 -0.001 0.000 0.251 15 R C -1.120 175.198 176.300 0.031 0.000 0.971 15 R CA 0.855 56.973 56.100 0.030 0.000 0.658 15 R CB -1.150 29.163 30.300 0.021 0.000 1.095 15 R HN 0.313 nan 8.270 nan 0.000 0.443 16 E N -1.489 118.737 120.200 0.044 0.000 2.336 16 E HA 0.614 4.963 4.350 -0.001 0.000 0.267 16 E C 0.083 176.723 176.600 0.067 0.000 0.906 16 E CA -0.503 55.924 56.400 0.046 0.000 0.781 16 E CB 1.660 31.387 29.700 0.044 0.000 1.261 16 E HN 0.291 nan 8.360 nan 0.000 0.436 17 G N 0.137 108.975 108.800 0.064 0.000 2.434 17 G HA2 0.585 4.545 3.960 -0.001 0.000 0.330 17 G HA3 0.585 4.545 3.960 -0.001 0.000 0.330 17 G C -1.019 173.948 174.900 0.111 0.000 1.155 17 G CA -0.420 44.731 45.100 0.086 0.000 0.917 17 G HN 0.486 nan 8.290 nan 0.000 0.493 18 A N 0.224 123.131 122.820 0.145 0.000 2.309 18 A HA 0.622 4.942 4.320 -0.001 0.000 0.298 18 A C -1.180 176.487 177.584 0.138 0.000 1.165 18 A CA -0.492 51.620 52.037 0.126 0.000 0.821 18 A CB 0.631 19.722 19.000 0.152 0.000 1.102 18 A HN 0.753 nan 8.150 nan 0.000 0.500 19 F N 3.681 123.620 119.950 -0.018 0.000 2.402 19 F HA 0.559 5.085 4.527 -0.001 0.000 0.355 19 F C -0.777 175.007 175.800 -0.027 0.000 1.123 19 F CA -1.094 56.889 58.000 -0.028 0.000 1.021 19 F CB 1.574 40.545 39.000 -0.047 0.000 1.160 19 F HN 0.230 nan 8.300 nan 0.000 0.451 20 V N 8.930 128.351 119.914 -0.821 0.000 2.304 20 V HA 0.375 4.494 4.120 -0.001 0.000 0.278 20 V C -2.189 173.483 176.094 -0.704 0.000 1.018 20 V CA -1.557 60.357 62.300 -0.643 0.000 0.814 20 V CB 1.049 32.681 31.823 -0.318 0.000 1.021 20 V HN 0.609 nan 8.190 nan 0.000 0.440 21 P HA 0.360 nan 4.420 nan 0.000 0.279 21 P C -1.078 176.212 177.300 -0.017 0.000 1.252 21 P CA -0.392 62.551 63.100 -0.262 0.000 0.811 21 P CB 1.498 33.130 31.700 -0.113 0.000 1.035 22 F N 2.887 122.822 119.950 -0.024 0.000 2.532 22 F HA 0.565 5.091 4.527 -0.001 0.000 0.321 22 F C -1.035 174.783 175.800 0.030 0.000 1.089 22 F CA -0.583 57.427 58.000 0.016 0.000 0.926 22 F CB 1.584 40.616 39.000 0.053 0.000 1.168 22 F HN 0.291 nan 8.300 nan 0.000 0.459 23 V N 1.033 120.376 119.914 -0.951 0.000 3.147 23 V HA 0.622 4.741 4.120 -0.001 0.000 0.306 23 V C -0.837 174.742 176.094 -0.858 0.000 1.209 23 V CA -0.794 61.143 62.300 -0.606 0.000 1.023 23 V CB 1.300 32.978 31.823 -0.240 0.000 1.059 23 V HN 0.779 nan 8.190 nan 0.000 0.435 24 T N 3.732 118.080 114.554 -0.343 0.000 2.771 24 T HA 0.577 4.927 4.350 -0.001 0.000 0.291 24 T C 0.041 174.677 174.700 -0.107 0.000 0.954 24 T CA -0.204 61.802 62.100 -0.157 0.000 1.045 24 T CB 0.748 69.659 68.868 0.071 0.000 0.917 24 T HN 0.642 nan 8.240 nan 0.000 0.484 25 L N 3.110 124.276 121.223 -0.094 0.000 2.513 25 L HA 0.334 4.674 4.340 -0.001 0.000 0.272 25 L C 1.532 178.389 176.870 -0.022 0.000 1.187 25 L CA 0.541 55.340 54.840 -0.068 0.000 0.895 25 L CB 0.099 42.111 42.059 -0.078 0.000 1.147 25 L HN 1.069 nan 8.230 nan 0.000 0.483 26 G N 1.990 110.778 108.800 -0.020 0.000 2.175 26 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 26 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 26 G C -0.097 174.812 174.900 0.014 0.000 0.982 26 G CA 0.028 45.127 45.100 -0.001 0.000 0.641 26 G HN 0.665 nan 8.290 nan 0.000 0.527 27 D N 0.720 121.127 120.400 0.012 0.000 2.274 27 D HA 0.541 5.181 4.640 -0.001 0.000 0.239 27 D C -0.485 175.821 176.300 0.009 0.000 1.104 27 D CA -2.005 52.008 54.000 0.022 0.000 0.840 27 D CB 1.664 42.483 40.800 0.031 0.000 1.100 27 D HN 0.106 nan 8.370 nan 0.000 0.477 28 P HA 0.223 nan 4.420 nan 0.000 0.251 28 P C 0.204 177.515 177.300 0.018 0.000 1.223 28 P CA 0.026 63.138 63.100 0.019 0.000 0.796 28 P CB 0.813 32.522 31.700 0.015 0.000 1.068 29 G N -0.865 107.942 108.800 0.011 0.000 2.623 29 G HA2 0.378 4.338 3.960 -0.001 0.000 0.290 29 G HA3 0.378 4.338 3.960 -0.001 0.000 0.290 29 G C 0.315 175.216 174.900 0.002 0.000 1.437 29 G CA -0.601 44.503 45.100 0.008 0.000 0.798 29 G HN -0.139 nan 8.290 nan 0.000 0.488 30 I N -0.353 120.216 120.570 -0.001 0.000 2.142 30 I HA -0.119 4.050 4.170 -0.001 0.000 0.240 30 I C 2.663 178.779 176.117 -0.002 0.000 1.078 30 I CA 1.355 62.652 61.300 -0.004 0.000 1.343 30 I CB 0.009 38.006 38.000 -0.006 0.000 1.046 30 I HN 0.561 nan 8.210 nan 0.000 0.405 31 E N 0.289 120.489 120.200 0.000 0.000 2.077 31 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 31 E C 2.153 178.755 176.600 0.004 0.000 0.989 31 E CA 1.066 57.468 56.400 0.003 0.000 0.800 31 E CB -0.060 29.642 29.700 0.003 0.000 0.746 31 E HN 0.234 nan 8.360 nan 0.000 0.452 32 Q N -0.358 119.444 119.800 0.004 0.000 2.123 32 Q HA -0.042 4.298 4.340 -0.001 0.000 0.199 32 Q C 2.244 178.245 176.000 0.002 0.000 0.966 32 Q CA 1.170 56.975 55.803 0.005 0.000 0.845 32 Q CB -0.427 28.315 28.738 0.005 0.000 0.907 32 Q HN 0.209 nan 8.270 nan 0.000 0.439 33 S N -0.294 115.404 115.700 -0.003 0.000 2.368 33 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 33 S C 1.986 176.579 174.600 -0.012 0.000 1.029 33 S CA 0.697 58.889 58.200 -0.012 0.000 0.988 33 S CB -0.131 63.058 63.200 -0.019 0.000 0.838 33 S HN 0.390 nan 8.310 nan 0.000 0.462 34 L N 0.731 121.951 121.223 -0.004 0.000 2.079 34 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 34 L C 2.714 179.593 176.870 0.016 0.000 1.081 34 L CA 1.457 56.301 54.840 0.007 0.000 0.752 34 L CB -0.373 41.693 42.059 0.011 0.000 0.896 34 L HN 0.307 nan 8.230 nan 0.000 0.433 35 K N 0.200 120.608 120.400 0.013 0.000 2.057 35 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 35 K C 2.051 178.660 176.600 0.015 0.000 1.050 35 K CA 1.147 57.445 56.287 0.018 0.000 0.935 35 K CB -0.029 32.480 32.500 0.014 0.000 0.715 35 K HN 0.179 nan 8.250 nan 0.000 0.439 36 I N 0.805 121.379 120.570 0.006 0.000 2.179 36 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 36 I C 2.042 178.156 176.117 -0.005 0.000 1.088 36 I CA 1.270 62.573 61.300 0.004 0.000 1.357 36 I CB -0.161 37.837 38.000 -0.003 0.000 1.051 36 I HN 0.160 nan 8.210 nan 0.000 0.409 37 I N 0.446 121.004 120.570 -0.020 0.000 2.286 37 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 37 I C 1.937 178.021 176.117 -0.055 0.000 1.115 37 I CA 1.291 62.563 61.300 -0.047 0.000 1.392 37 I CB -0.458 37.511 38.000 -0.053 0.000 1.065 37 I HN 0.243 nan 8.210 nan 0.000 0.418 38 D N 0.271 120.671 120.400 0.000 0.000 2.144 38 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 38 D C 2.229 178.535 176.300 0.011 0.000 0.978 38 D CA 1.344 55.364 54.000 0.033 0.000 0.833 38 D CB -0.267 40.597 40.800 0.106 0.000 0.961 38 D HN 0.241 nan 8.370 nan 0.000 0.470 39 T N 1.102 115.665 114.554 0.016 0.000 2.746 39 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 39 T C 1.911 176.624 174.700 0.022 0.000 1.039 39 T CA 0.394 62.508 62.100 0.024 0.000 1.142 39 T CB -0.165 68.722 68.868 0.031 0.000 0.866 39 T HN 0.001 nan 8.240 nan 0.000 0.444 40 L N 0.800 122.029 121.223 0.010 0.000 2.012 40 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 40 L C 2.289 179.154 176.870 -0.010 0.000 1.073 40 L CA 1.501 56.353 54.840 0.020 0.000 0.748 40 L CB -0.790 41.264 42.059 -0.008 0.000 0.891 40 L HN 0.317 nan 8.230 nan 0.000 0.431 41 I N -0.984 119.539 120.570 -0.079 0.000 2.202 41 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 41 I C 2.140 178.230 176.117 -0.044 0.000 1.091 41 I CA 1.520 62.748 61.300 -0.120 0.000 1.368 41 I CB -0.375 37.438 38.000 -0.312 0.000 1.058 41 I HN 0.263 nan 8.210 nan 0.000 0.410 42 D N 1.035 121.428 120.400 -0.012 0.000 2.178 42 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 42 D C 2.034 178.346 176.300 0.019 0.000 0.980 42 D CA 1.249 55.260 54.000 0.017 0.000 0.842 42 D CB 0.107 40.926 40.800 0.031 0.000 0.948 42 D HN 0.304 nan 8.370 nan 0.000 0.472 43 A N -1.168 121.668 122.820 0.026 0.000 2.206 43 A HA 0.419 4.738 4.320 -0.001 0.000 0.211 43 A C 1.742 179.346 177.584 0.035 0.000 1.158 43 A CA 1.132 53.188 52.037 0.033 0.000 0.761 43 A CB -0.172 18.858 19.000 0.050 0.000 0.801 43 A HN 0.411 nan 8.150 nan 0.000 0.473 44 G N -2.579 106.243 108.800 0.036 0.000 2.198 44 G HA2 0.233 4.193 3.960 -0.001 0.000 0.156 44 G HA3 0.233 4.193 3.960 -0.001 0.000 0.156 44 G C 0.298 175.244 174.900 0.077 0.000 1.012 44 G CA -0.051 45.076 45.100 0.045 0.000 0.692 44 G HN 1.379 nan 8.290 nan 0.000 0.492 45 A N 0.459 123.317 122.820 0.064 0.000 2.520 45 A HA 0.502 4.822 4.320 -0.001 0.000 0.245 45 A C 1.168 178.723 177.584 -0.048 0.000 1.072 45 A CA 0.947 52.994 52.037 0.018 0.000 0.761 45 A CB 0.290 19.252 19.000 -0.063 0.000 1.004 45 A HN 0.196 nan 8.150 nan 0.000 0.499 46 D N 0.813 121.173 120.400 -0.066 0.000 2.213 46 D HA 0.289 4.928 4.640 -0.001 0.000 0.205 46 D C 0.792 176.991 176.300 -0.167 0.000 0.961 46 D CA 1.767 55.709 54.000 -0.097 0.000 0.853 46 D CB 0.327 41.084 40.800 -0.071 0.000 0.967 46 D HN 0.742 nan 8.370 nan 0.000 0.496 47 A N -0.266 122.441 122.820 -0.189 0.000 2.581 47 A HA 0.574 4.894 4.320 -0.001 0.000 0.290 47 A C -1.986 175.492 177.584 -0.177 0.000 1.119 47 A CA -0.497 51.415 52.037 -0.207 0.000 0.670 47 A CB 1.278 20.141 19.000 -0.229 0.000 1.280 47 A HN -0.007 nan 8.150 nan 0.000 0.425 48 L N 0.334 121.479 121.223 -0.129 0.000 2.381 48 L HA 0.755 5.094 4.340 -0.001 0.000 0.268 48 L C -0.659 176.210 176.870 -0.002 0.000 0.997 48 L CA -0.316 54.467 54.840 -0.094 0.000 0.818 48 L CB 1.789 43.785 42.059 -0.106 0.000 1.310 48 L HN 0.836 nan 8.230 nan 0.000 0.416 49 E N 2.545 122.758 120.200 0.021 0.000 2.182 49 E HA 0.609 4.958 4.350 -0.001 0.000 0.258 49 E C -1.691 174.900 176.600 -0.015 0.000 0.879 49 E CA -0.349 56.145 56.400 0.157 0.000 0.754 49 E CB 0.756 30.660 29.700 0.340 0.000 1.162 49 E HN 0.228 nan 8.360 nan 0.000 0.419 50 L N 3.303 124.504 121.223 -0.037 0.000 2.333 50 L HA 0.673 5.013 4.340 -0.001 0.000 0.280 50 L C 0.640 177.458 176.870 -0.086 0.000 1.004 50 L CA -0.692 54.020 54.840 -0.213 0.000 0.820 50 L CB 1.352 43.328 42.059 -0.137 0.000 1.247 50 L HN 0.631 nan 8.230 nan 0.000 0.416 51 G N 2.032 110.718 108.800 -0.189 0.000 2.348 51 G HA2 0.531 4.490 3.960 -0.001 0.000 0.312 51 G HA3 0.531 4.490 3.960 -0.001 0.000 0.312 51 G C -0.361 174.589 174.900 0.083 0.000 1.126 51 G CA -0.399 44.792 45.100 0.150 0.000 0.865 51 G HN 0.481 nan 8.290 nan 0.000 0.474 52 V N 1.174 121.160 119.914 0.119 0.000 2.481 52 V HA 0.603 4.722 4.120 -0.001 0.000 0.286 52 V C -2.346 173.875 176.094 0.212 0.000 1.042 52 V CA -2.471 59.884 62.300 0.092 0.000 0.928 52 V CB 1.448 33.289 31.823 0.030 0.000 0.986 52 V HN 0.500 nan 8.190 nan 0.000 0.462 53 P HA 0.147 nan 4.420 nan 0.000 0.260 53 P C -1.150 176.472 177.300 0.537 0.000 1.185 53 P CA 0.605 63.927 63.100 0.370 0.000 0.763 53 P CB -0.150 31.756 31.700 0.344 0.000 0.776 54 F N 2.530 122.650 119.950 0.283 0.000 2.563 54 F HA 0.316 4.842 4.527 -0.001 0.000 0.316 54 F C 1.375 177.163 175.800 -0.019 0.000 1.076 54 F CA -0.955 57.154 58.000 0.182 0.000 0.921 54 F CB 1.599 40.638 39.000 0.065 0.000 1.209 54 F HN 0.267 nan 8.300 nan 0.000 0.462 55 S N 0.857 116.123 115.700 -0.722 0.000 2.423 55 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 55 S C 0.058 174.130 174.600 -0.881 0.000 1.014 55 S CA 1.098 58.802 58.200 -0.826 0.000 0.965 55 S CB -0.189 62.701 63.200 -0.518 0.000 0.785 55 S HN 0.639 nan 8.310 nan 0.000 0.495 56 D N 2.716 122.315 120.400 -1.335 0.000 2.613 56 D HA 0.234 4.874 4.640 -0.001 0.000 0.312 56 D C -2.853 173.114 176.300 -0.554 0.000 1.202 56 D CA -1.120 52.431 54.000 -0.747 0.000 0.825 56 D CB 1.351 41.824 40.800 -0.546 0.000 1.113 56 D HN 0.335 nan 8.370 nan 0.000 0.502 57 P HA 0.041 nan 4.420 nan 0.000 0.249 57 P C 1.135 178.307 177.300 -0.214 0.000 1.737 57 P CA -0.399 62.346 63.100 -0.592 0.000 1.128 57 P CB 0.060 31.669 31.700 -0.151 0.000 1.942 58 L N -0.509 120.616 121.223 -0.164 0.000 2.633 58 L HA 0.215 4.555 4.340 -0.001 0.000 0.235 58 L C 1.538 178.493 176.870 0.142 0.000 1.163 58 L CA 1.203 56.062 54.840 0.032 0.000 0.859 58 L CB -1.261 40.824 42.059 0.043 0.000 0.973 58 L HN 0.142 nan 8.230 nan 0.000 0.451 59 A N -1.903 121.080 122.820 0.271 0.000 2.470 59 A HA 0.303 4.622 4.320 -0.001 0.000 0.251 59 A C 0.140 177.784 177.584 0.099 0.000 1.245 59 A CA -0.328 51.828 52.037 0.199 0.000 0.932 59 A CB -0.121 18.999 19.000 0.200 0.000 1.037 59 A HN 0.361 nan 8.150 nan 0.000 0.522 60 D N 0.046 120.489 120.400 0.071 0.000 2.362 60 D HA 0.469 5.108 4.640 -0.001 0.000 0.247 60 D C 0.404 176.669 176.300 -0.058 0.000 1.050 60 D CA 0.046 54.026 54.000 -0.034 0.000 0.839 60 D CB 1.976 42.780 40.800 0.006 0.000 1.283 60 D HN 0.195 nan 8.370 nan 0.000 0.477 61 G N 1.434 110.171 108.800 -0.104 0.000 2.588 61 G HA2 0.209 4.169 3.960 -0.001 0.000 0.278 61 G HA3 0.209 4.169 3.960 -0.001 0.000 0.278 61 G C -1.625 173.237 174.900 -0.063 0.000 1.307 61 G CA -0.786 44.266 45.100 -0.080 0.000 1.016 61 G HN 0.209 nan 8.290 nan 0.000 0.503 62 P HA -0.129 nan 4.420 nan 0.000 0.216 62 P C 2.117 179.396 177.300 -0.036 0.000 1.157 62 P CA 2.181 65.255 63.100 -0.043 0.000 0.880 62 P CB -0.025 31.652 31.700 -0.037 0.000 0.791 63 T N -0.345 114.187 114.554 -0.036 0.000 2.635 63 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 63 T C 1.758 176.460 174.700 0.003 0.000 1.040 63 T CA 1.374 63.462 62.100 -0.020 0.000 1.156 63 T CB -0.998 67.854 68.868 -0.026 0.000 0.863 63 T HN 0.106 nan 8.240 nan 0.000 0.430 64 I N 0.642 121.210 120.570 -0.004 0.000 2.676 64 I HA -0.109 4.060 4.170 -0.001 0.000 0.259 64 I C 2.761 178.903 176.117 0.041 0.000 1.194 64 I CA 0.906 62.234 61.300 0.047 0.000 1.473 64 I CB -0.368 37.628 38.000 -0.008 0.000 1.096 64 I HN 0.293 nan 8.210 nan 0.000 0.443 65 Q N 0.639 120.433 119.800 -0.009 0.000 2.084 65 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 65 Q C 1.930 177.906 176.000 -0.039 0.000 0.978 65 Q CA 1.364 57.144 55.803 -0.039 0.000 0.844 65 Q CB 0.037 28.738 28.738 -0.061 0.000 0.898 65 Q HN 0.465 nan 8.270 nan 0.000 0.426 66 N N -0.143 118.545 118.700 -0.020 0.000 2.331 66 N HA -0.070 4.669 4.740 -0.001 0.000 0.180 66 N C 1.433 176.952 175.510 0.015 0.000 1.019 66 N CA 1.024 54.066 53.050 -0.014 0.000 0.881 66 N CB -0.107 38.373 38.487 -0.011 0.000 0.972 66 N HN 0.219 nan 8.380 nan 0.000 0.435 67 A N 1.222 124.069 122.820 0.046 0.000 1.902 67 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 67 A C 2.074 179.712 177.584 0.090 0.000 1.181 67 A CA 1.542 53.626 52.037 0.078 0.000 0.623 67 A CB -0.708 18.372 19.000 0.132 0.000 0.818 67 A HN 0.322 nan 8.150 nan 0.000 0.443 68 N N -0.506 118.244 118.700 0.084 0.000 2.142 68 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 68 N C 1.559 177.106 175.510 0.063 0.000 1.023 68 N CA 1.283 54.392 53.050 0.098 0.000 0.852 68 N CB -0.252 38.246 38.487 0.018 0.000 0.998 68 N HN 0.411 nan 8.380 nan 0.000 0.424 69 L N 1.129 122.330 121.223 -0.036 0.000 2.046 69 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 69 L C 2.077 178.989 176.870 0.070 0.000 1.077 69 L CA 1.623 56.434 54.840 -0.049 0.000 0.747 69 L CB -0.352 41.663 42.059 -0.075 0.000 0.896 69 L HN -0.002 nan 8.230 nan 0.000 0.432 70 R N -0.793 119.745 120.500 0.064 0.000 2.081 70 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 70 R C 2.277 178.636 176.300 0.100 0.000 1.131 70 R CA 1.378 57.519 56.100 0.068 0.000 0.960 70 R CB -0.497 29.831 30.300 0.046 0.000 0.856 70 R HN 0.554 nan 8.270 nan 0.000 0.436 71 A N -0.195 122.705 122.820 0.132 0.000 1.902 71 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 71 A C 1.897 179.580 177.584 0.165 0.000 1.181 71 A CA 1.143 53.260 52.037 0.133 0.000 0.623 71 A CB -0.627 18.462 19.000 0.149 0.000 0.818 71 A HN 0.284 nan 8.150 nan 0.000 0.443 72 F N 0.305 120.260 119.950 0.008 0.000 2.134 72 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 72 F C 2.773 178.573 175.800 -0.000 0.000 1.097 72 F CA 0.938 58.939 58.000 0.003 0.000 1.264 72 F CB -0.572 38.422 39.000 -0.009 0.000 1.001 72 F HN 0.260 nan 8.300 nan 0.000 0.479 73 A N -0.420 122.514 122.820 0.190 0.000 1.978 73 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 73 A C 2.302 179.919 177.584 0.054 0.000 1.170 73 A CA 1.703 53.799 52.037 0.098 0.000 0.636 73 A CB -1.193 17.850 19.000 0.072 0.000 0.810 73 A HN 0.309 nan 8.150 nan 0.000 0.448 74 A N -2.055 120.793 122.820 0.047 0.000 2.123 74 A HA 0.401 4.720 4.320 -0.001 0.000 0.214 74 A C 1.820 179.400 177.584 -0.006 0.000 1.152 74 A CA 1.292 53.340 52.037 0.019 0.000 0.728 74 A CB -0.728 18.284 19.000 0.019 0.000 0.814 74 A HN 1.912 nan 8.150 nan 0.000 0.464 75 G N -1.238 107.545 108.800 -0.028 0.000 2.132 75 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.228 75 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.228 75 G C 0.056 174.893 174.900 -0.105 0.000 1.000 75 G CA -0.014 45.039 45.100 -0.078 0.000 0.693 75 G HN 0.793 nan 8.290 nan 0.000 0.515 76 V N 1.867 121.720 119.914 -0.102 0.000 2.572 76 V HA 0.568 4.687 4.120 -0.001 0.000 0.291 76 V C 1.103 177.107 176.094 -0.148 0.000 1.039 76 V CA 0.736 62.983 62.300 -0.089 0.000 1.055 76 V CB 0.969 32.768 31.823 -0.041 0.000 0.969 76 V HN 0.812 nan 8.190 nan 0.000 0.482 77 T N 2.579 117.076 114.554 -0.094 0.000 2.932 77 T HA 0.474 4.823 4.350 -0.001 0.000 0.289 77 T C -2.091 172.598 174.700 -0.018 0.000 1.039 77 T CA -2.215 59.837 62.100 -0.079 0.000 1.024 77 T CB 2.085 70.921 68.868 -0.052 0.000 1.090 77 T HN 0.324 nan 8.240 nan 0.000 0.496 78 P HA -0.057 nan 4.420 nan 0.000 0.218 78 P C 1.522 178.898 177.300 0.127 0.000 1.146 78 P CA 1.326 64.465 63.100 0.065 0.000 0.813 78 P CB -0.172 31.618 31.700 0.151 0.000 0.778 79 A N -0.756 122.141 122.820 0.128 0.000 1.929 79 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 79 A C 2.288 179.938 177.584 0.110 0.000 1.176 79 A CA 1.425 53.554 52.037 0.153 0.000 0.628 79 A CB -1.185 17.866 19.000 0.085 0.000 0.816 79 A HN 0.149 nan 8.150 nan 0.000 0.444 80 Q N -1.210 118.618 119.800 0.046 0.000 2.172 80 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 80 Q C 2.111 178.114 176.000 0.005 0.000 0.964 80 Q CA 1.477 57.292 55.803 0.020 0.000 0.855 80 Q CB -0.351 28.384 28.738 -0.005 0.000 0.918 80 Q HN 0.751 nan 8.270 nan 0.000 0.444 81 C N -0.569 118.712 119.300 -0.031 0.000 2.432 81 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 81 C C 2.137 177.042 174.990 -0.142 0.000 1.249 81 C CA 0.546 59.492 59.018 -0.121 0.000 1.725 81 C CB -0.988 26.622 27.740 -0.216 0.000 2.028 81 C HN 0.528 nan 8.230 nan 0.000 0.477 82 F N 0.833 120.770 119.950 -0.021 0.000 2.365 82 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 82 F C 2.447 178.225 175.800 -0.037 0.000 1.090 82 F CA 1.428 59.400 58.000 -0.046 0.000 1.408 82 F CB -0.300 38.657 39.000 -0.072 0.000 1.060 82 F HN 0.356 nan 8.300 nan 0.000 0.534 83 E N -0.121 120.157 120.200 0.130 0.000 2.072 83 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 83 E C 2.281 178.905 176.600 0.040 0.000 0.982 83 E CA 0.813 57.255 56.400 0.070 0.000 0.803 83 E CB -0.056 29.672 29.700 0.047 0.000 0.755 83 E HN 0.357 nan 8.360 nan 0.000 0.453 84 M N 0.103 119.715 119.600 0.019 0.000 2.086 84 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 84 M C 1.916 178.219 176.300 0.005 0.000 1.067 84 M CA 0.947 56.247 55.300 0.000 0.000 1.116 84 M CB -0.005 32.581 32.600 -0.024 0.000 1.348 84 M HN 0.163 nan 8.290 nan 0.000 0.407 85 L N 0.012 121.235 121.223 -0.000 0.000 2.083 85 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 85 L C 2.681 179.577 176.870 0.042 0.000 1.083 85 L CA 2.089 56.935 54.840 0.011 0.000 0.752 85 L CB -1.549 40.511 42.059 0.002 0.000 0.899 85 L HN 0.255 nan 8.230 nan 0.000 0.433 86 A N -1.107 121.747 122.820 0.056 0.000 1.898 86 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 86 A C 2.294 179.894 177.584 0.026 0.000 1.181 86 A CA 1.484 53.547 52.037 0.043 0.000 0.620 86 A CB -0.703 18.321 19.000 0.041 0.000 0.819 86 A HN 0.368 nan 8.150 nan 0.000 0.442 87 L N -0.295 120.942 121.223 0.022 0.000 2.093 87 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 87 L C 2.320 179.203 176.870 0.022 0.000 1.085 87 L CA 1.601 56.448 54.840 0.012 0.000 0.755 87 L CB -0.458 41.606 42.059 0.010 0.000 0.904 87 L HN 0.434 nan 8.230 nan 0.000 0.435 88 I N -0.178 120.420 120.570 0.047 0.000 2.208 88 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 88 I C 2.734 178.923 176.117 0.120 0.000 1.097 88 I CA 1.279 62.644 61.300 0.107 0.000 1.363 88 I CB -0.312 37.731 38.000 0.072 0.000 1.051 88 I HN 0.282 nan 8.210 nan 0.000 0.413 89 R N 0.924 121.460 120.500 0.060 0.000 2.090 89 R HA -0.157 4.182 4.340 -0.001 0.000 0.228 89 R C 2.139 178.446 176.300 0.010 0.000 1.110 89 R CA 1.225 57.352 56.100 0.045 0.000 0.973 89 R CB -0.070 30.249 30.300 0.031 0.000 0.869 89 R HN 0.308 nan 8.270 nan 0.000 0.440 90 E N -0.182 120.013 120.200 -0.008 0.000 2.268 90 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 90 E C 1.399 177.948 176.600 -0.086 0.000 0.995 90 E CA 0.932 57.311 56.400 -0.035 0.000 0.836 90 E CB 0.270 29.953 29.700 -0.028 0.000 0.763 90 E HN 0.240 nan 8.360 nan 0.000 0.491 91 K N -0.757 119.557 120.400 -0.143 0.000 2.276 91 K HA 0.042 4.361 4.320 -0.001 0.000 0.198 91 K C 0.032 176.287 176.600 -0.575 0.000 1.052 91 K CA 0.404 56.469 56.287 -0.370 0.000 0.984 91 K CB 0.531 32.750 32.500 -0.468 0.000 0.836 91 K HN 0.084 nan 8.250 nan 0.000 0.490 92 H N 0.494 119.550 119.070 -0.022 0.000 2.991 92 H HA 0.133 4.689 4.556 -0.001 0.000 0.304 92 H C -2.111 173.197 175.328 -0.034 0.000 1.040 92 H CA -1.758 54.272 56.048 -0.030 0.000 1.410 92 H CB 1.670 31.410 29.762 -0.036 0.000 1.529 92 H HN 0.046 nan 8.280 nan 0.000 0.509 93 P HA -0.102 nan 4.420 nan 0.000 0.222 93 P C 1.235 178.535 177.300 0.001 0.000 1.153 93 P CA 1.111 64.218 63.100 0.012 0.000 0.798 93 P CB 0.386 32.084 31.700 -0.003 0.000 0.796 94 T N -4.250 110.302 114.554 -0.003 0.000 2.971 94 T HA 0.197 4.546 4.350 -0.001 0.000 0.252 94 T C 0.931 175.579 174.700 -0.087 0.000 1.022 94 T CA -0.358 61.718 62.100 -0.040 0.000 0.980 94 T CB -0.594 68.252 68.868 -0.037 0.000 1.044 94 T HN -0.023 nan 8.240 nan 0.000 0.501 95 I N 3.922 124.445 120.570 -0.078 0.000 2.598 95 I HA 0.236 4.406 4.170 -0.001 0.000 0.284 95 I C -2.523 173.472 176.117 -0.205 0.000 1.140 95 I CA -2.501 58.712 61.300 -0.144 0.000 1.420 95 I CB 1.051 38.971 38.000 -0.133 0.000 1.387 95 I HN 0.016 nan 8.210 nan 0.000 0.553 96 P HA 0.226 nan 4.420 nan 0.000 0.271 96 P C -0.972 176.144 177.300 -0.307 0.000 1.220 96 P CA 0.213 62.986 63.100 -0.544 0.000 0.768 96 P CB 0.468 31.453 31.700 -1.192 0.000 0.848 97 I N 2.821 123.302 120.570 -0.147 0.000 2.389 97 I HA 0.481 4.650 4.170 -0.001 0.000 0.288 97 I C 0.624 176.835 176.117 0.156 0.000 0.999 97 I CA -0.314 60.986 61.300 0.000 0.000 1.129 97 I CB 1.957 39.956 38.000 -0.002 0.000 1.288 97 I HN 0.351 nan 8.210 nan 0.000 0.444 98 G N 6.563 115.496 108.800 0.222 0.000 2.461 98 G HA2 0.661 4.620 3.960 -0.001 0.000 0.323 98 G HA3 0.661 4.620 3.960 -0.001 0.000 0.323 98 G C -1.236 173.792 174.900 0.213 0.000 1.229 98 G CA -0.423 44.866 45.100 0.315 0.000 0.941 98 G HN 0.230 nan 8.290 nan 0.000 0.477 99 L N 1.948 123.285 121.223 0.191 0.000 2.325 99 L HA 0.463 4.803 4.340 -0.001 0.000 0.279 99 L C -0.031 176.932 176.870 0.154 0.000 1.054 99 L CA -1.057 53.870 54.840 0.144 0.000 0.804 99 L CB 1.735 43.874 42.059 0.134 0.000 1.200 99 L HN 0.323 nan 8.230 nan 0.000 0.436 100 L N 4.969 126.290 121.223 0.164 0.000 2.280 100 L HA 0.526 4.865 4.340 -0.001 0.000 0.287 100 L C -1.076 175.811 176.870 0.028 0.000 1.023 100 L CA -0.142 54.771 54.840 0.121 0.000 0.819 100 L CB 1.187 43.424 42.059 0.297 0.000 1.212 100 L HN 0.545 nan 8.230 nan 0.000 0.420 101 M N 4.671 124.196 119.600 -0.126 0.000 2.644 101 M HA 0.442 4.922 4.480 -0.001 0.000 0.304 101 M C -1.141 174.904 176.300 -0.425 0.000 1.215 101 M CA -0.611 54.579 55.300 -0.184 0.000 0.871 101 M CB 2.044 34.518 32.600 -0.209 0.000 1.740 101 M HN 0.342 nan 8.290 nan 0.000 0.464 102 Y N -0.744 119.343 120.300 -0.355 0.000 2.487 102 Y HA 0.556 5.105 4.550 -0.001 0.000 0.337 102 Y C 1.230 176.844 175.900 -0.476 0.000 1.076 102 Y CA -0.247 57.580 58.100 -0.455 0.000 1.115 102 Y CB 1.656 39.672 38.460 -0.739 0.000 1.235 102 Y HN 0.856 nan 8.280 nan 0.000 0.468 103 A N 1.677 124.366 122.820 -0.218 0.000 1.917 103 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 103 A C 1.920 179.475 177.584 -0.048 0.000 1.182 103 A CA 2.488 54.435 52.037 -0.150 0.000 0.633 103 A CB -0.693 18.228 19.000 -0.131 0.000 0.819 103 A HN 0.911 nan 8.150 nan 0.000 0.448 104 N N -0.180 118.462 118.700 -0.096 0.000 2.223 104 N HA -0.077 4.662 4.740 -0.001 0.000 0.185 104 N C 1.481 177.003 175.510 0.020 0.000 1.016 104 N CA 1.347 54.418 53.050 0.036 0.000 0.863 104 N CB -0.365 38.196 38.487 0.123 0.000 0.983 104 N HN 0.519 nan 8.380 nan 0.000 0.429 105 L N -0.554 120.568 121.223 -0.168 0.000 2.201 105 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 105 L C 2.156 178.893 176.870 -0.222 0.000 1.105 105 L CA 0.751 55.516 54.840 -0.124 0.000 0.775 105 L CB -0.329 41.633 42.059 -0.161 0.000 0.913 105 L HN 0.197 nan 8.230 nan 0.000 0.440 106 V N -2.321 117.363 119.914 -0.383 0.000 2.992 106 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 106 V C 2.022 178.069 176.094 -0.080 0.000 1.090 106 V CA 0.744 62.667 62.300 -0.628 0.000 1.101 106 V CB -0.028 31.188 31.823 -1.012 0.000 0.743 106 V HN 0.328 nan 8.190 nan 0.000 0.468 107 F N 2.072 121.992 119.950 -0.051 0.000 2.335 107 F HA 0.075 4.602 4.527 -0.001 0.000 0.296 107 F C 2.018 177.823 175.800 0.009 0.000 1.091 107 F CA 1.656 59.657 58.000 0.002 0.000 1.399 107 F CB -0.437 38.601 39.000 0.063 0.000 1.067 107 F HN 0.364 nan 8.300 nan 0.000 0.520 108 N N 1.639 120.413 118.700 0.124 0.000 2.103 108 N HA -0.338 4.401 4.740 -0.001 0.000 0.200 108 N C 1.199 176.667 175.510 -0.070 0.000 1.016 108 N CA 2.343 55.431 53.050 0.063 0.000 0.890 108 N CB -0.634 37.915 38.487 0.104 0.000 1.075 108 N HN 0.483 nan 8.380 nan 0.000 0.506 109 N N -0.254 118.418 118.700 -0.048 0.000 2.276 109 N HA 0.165 4.904 4.740 -0.001 0.000 0.212 109 N C -0.164 175.278 175.510 -0.113 0.000 1.127 109 N CA 0.639 53.654 53.050 -0.057 0.000 0.834 109 N CB -0.026 38.466 38.487 0.009 0.000 1.014 109 N HN 0.413 nan 8.380 nan 0.000 0.491 110 G N 0.863 109.527 108.800 -0.226 0.000 3.209 110 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.686 110 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.686 110 G C 0.462 175.300 174.900 -0.103 0.000 1.065 110 G CA -0.294 44.665 45.100 -0.235 0.000 0.812 110 G HN 0.142 nan 8.290 nan 0.000 0.573 111 I N 1.011 121.515 120.570 -0.111 0.000 2.163 111 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 111 I C 2.462 178.690 176.117 0.186 0.000 1.085 111 I CA 2.123 63.444 61.300 0.034 0.000 1.347 111 I CB -0.216 37.723 38.000 -0.102 0.000 1.044 111 I HN 0.746 nan 8.210 nan 0.000 0.408 112 D N 0.794 121.252 120.400 0.096 0.000 2.104 112 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 112 D C 2.167 178.476 176.300 0.014 0.000 0.994 112 D CA 1.542 55.620 54.000 0.129 0.000 0.830 112 D CB 0.042 40.912 40.800 0.117 0.000 0.959 112 D HN 0.322 nan 8.370 nan 0.000 0.452 113 A N -0.650 122.167 122.820 -0.005 0.000 2.019 113 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 113 A C 2.043 179.562 177.584 -0.108 0.000 1.164 113 A CA 0.957 52.952 52.037 -0.071 0.000 0.644 113 A CB -0.997 17.971 19.000 -0.054 0.000 0.805 113 A HN 0.453 nan 8.150 nan 0.000 0.449 114 F N -0.773 119.080 119.950 -0.161 0.000 2.113 114 F HA -0.136 4.391 4.527 -0.001 0.000 0.297 114 F C 2.024 177.650 175.800 -0.291 0.000 1.103 114 F CA 1.631 59.503 58.000 -0.214 0.000 1.248 114 F CB -0.317 38.560 39.000 -0.204 0.000 0.999 114 F HN 0.283 nan 8.300 nan 0.000 0.475 115 Y N 0.213 120.465 120.300 -0.081 0.000 2.293 115 Y HA -0.073 4.477 4.550 -0.001 0.000 0.291 115 Y C 2.548 178.136 175.900 -0.520 0.000 1.137 115 Y CA 1.062 59.029 58.100 -0.222 0.000 1.202 115 Y CB -1.134 37.294 38.460 -0.054 0.000 0.990 115 Y HN 0.175 nan 8.280 nan 0.000 0.537 116 A N 0.090 122.523 122.820 -0.644 0.000 1.902 116 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 116 A C 2.200 179.594 177.584 -0.316 0.000 1.181 116 A CA 1.858 53.596 52.037 -0.498 0.000 0.623 116 A CB -0.524 18.283 19.000 -0.322 0.000 0.818 116 A HN 0.288 nan 8.150 nan 0.000 0.443 117 R N -0.127 120.097 120.500 -0.460 0.000 2.081 117 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 117 R C 2.053 178.024 176.300 -0.549 0.000 1.131 117 R CA 2.002 57.717 56.100 -0.642 0.000 0.960 117 R CB -1.562 28.075 30.300 -1.106 0.000 0.856 117 R HN 0.571 nan 8.270 nan 0.000 0.436 118 C N 0.137 119.165 119.300 -0.454 0.000 2.413 118 C HA -0.086 4.373 4.460 -0.001 0.000 0.276 118 C C 2.481 177.453 174.990 -0.030 0.000 1.236 118 C CA 1.097 60.039 59.018 -0.128 0.000 1.735 118 C CB -0.856 26.817 27.740 -0.113 0.000 2.031 118 C HN 0.622 nan 8.230 nan 0.000 0.474 119 E N 0.254 120.438 120.200 -0.027 0.000 2.038 119 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 119 E C 2.233 178.834 176.600 0.002 0.000 1.000 119 E CA 1.404 57.825 56.400 0.035 0.000 0.803 119 E CB -0.271 29.481 29.700 0.087 0.000 0.750 119 E HN 0.623 nan 8.360 nan 0.000 0.448 120 Q N -0.235 119.535 119.800 -0.050 0.000 2.152 120 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 120 Q C 2.049 178.030 176.000 -0.032 0.000 0.985 120 Q CA 1.439 57.210 55.803 -0.053 0.000 0.863 120 Q CB 0.141 28.815 28.738 -0.106 0.000 0.904 120 Q HN 0.193 nan 8.270 nan 0.000 0.422 121 V N -1.389 118.511 119.914 -0.023 0.000 3.235 121 V HA 0.046 4.166 4.120 -0.001 0.000 0.259 121 V C 1.106 177.227 176.094 0.045 0.000 1.133 121 V CA 1.222 63.544 62.300 0.035 0.000 1.128 121 V CB 0.515 32.417 31.823 0.132 0.000 0.757 121 V HN 0.653 nan 8.190 nan 0.000 0.469 122 G N -0.220 108.605 108.800 0.042 0.000 2.134 122 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.209 122 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.209 122 G C 0.128 175.063 174.900 0.058 0.000 0.993 122 G CA 0.057 45.183 45.100 0.044 0.000 0.669 122 G HN 0.321 nan 8.290 nan 0.000 0.519 123 V N 0.914 120.875 119.914 0.078 0.000 2.715 123 V HA 0.231 4.351 4.120 -0.001 0.000 0.299 123 V C 1.217 177.390 176.094 0.132 0.000 1.054 123 V CA 0.774 63.134 62.300 0.100 0.000 1.077 123 V CB 1.341 33.231 31.823 0.113 0.000 0.972 123 V HN 0.342 nan 8.190 nan 0.000 0.484 124 D N 1.275 121.775 120.400 0.168 0.000 2.323 124 D HA 0.091 4.731 4.640 -0.001 0.000 0.218 124 D C 0.724 177.244 176.300 0.367 0.000 0.973 124 D CA 0.874 55.026 54.000 0.253 0.000 0.890 124 D CB 0.845 41.763 40.800 0.197 0.000 1.011 124 D HN 0.674 nan 8.370 nan 0.000 0.499 125 S N -0.435 115.486 115.700 0.370 0.000 2.607 125 S HA 0.620 5.090 4.470 -0.001 0.000 0.273 125 S C -1.019 173.730 174.600 0.247 0.000 1.148 125 S CA -0.748 57.625 58.200 0.290 0.000 0.833 125 S CB 2.658 65.993 63.200 0.224 0.000 1.130 125 S HN -0.159 nan 8.310 nan 0.000 0.470 126 V N 1.743 121.778 119.914 0.203 0.000 2.623 126 V HA 0.635 4.755 4.120 -0.001 0.000 0.304 126 V C -1.402 174.717 176.094 0.042 0.000 1.054 126 V CA -0.602 61.814 62.300 0.193 0.000 0.882 126 V CB 1.514 33.548 31.823 0.352 0.000 1.002 126 V HN 0.947 nan 8.190 nan 0.000 0.424 127 L N 6.794 128.010 121.223 -0.011 0.000 2.325 127 L HA 0.744 5.083 4.340 -0.001 0.000 0.281 127 L C -0.658 176.091 176.870 -0.202 0.000 1.004 127 L CA -0.093 54.660 54.840 -0.146 0.000 0.823 127 L CB 1.827 43.828 42.059 -0.098 0.000 1.236 127 L HN 0.423 nan 8.230 nan 0.000 0.415 128 V N 6.630 126.365 119.914 -0.298 0.000 2.318 128 V HA 0.427 4.546 4.120 -0.001 0.000 0.271 128 V C 1.422 177.264 176.094 -0.420 0.000 1.030 128 V CA 0.127 62.198 62.300 -0.381 0.000 0.844 128 V CB 0.351 31.891 31.823 -0.472 0.000 1.015 128 V HN 1.019 nan 8.190 nan 0.000 0.460 129 A N 4.059 126.572 122.820 -0.512 0.000 1.986 129 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 129 A C 1.501 178.906 177.584 -0.298 0.000 1.171 129 A CA 2.067 53.823 52.037 -0.469 0.000 0.640 129 A CB -0.237 18.346 19.000 -0.694 0.000 0.811 129 A HN 0.913 nan 8.150 nan 0.000 0.451 130 D N -0.993 119.250 120.400 -0.261 0.000 2.491 130 D HA 0.259 4.898 4.640 -0.001 0.000 0.228 130 D C -0.425 175.770 176.300 -0.175 0.000 1.183 130 D CA -0.181 53.746 54.000 -0.122 0.000 0.827 130 D CB -0.216 40.600 40.800 0.027 0.000 0.989 130 D HN 0.069 nan 8.370 nan 0.000 0.494 131 V N 2.603 122.360 119.914 -0.261 0.000 2.325 131 V HA 0.323 4.442 4.120 -0.001 0.000 0.280 131 V C -1.977 174.027 176.094 -0.149 0.000 1.016 131 V CA -1.308 60.820 62.300 -0.287 0.000 0.818 131 V CB 1.588 33.031 31.823 -0.633 0.000 1.019 131 V HN 0.113 nan 8.190 nan 0.000 0.434 132 P HA 0.175 nan 4.420 nan 0.000 0.275 132 P C 1.292 178.655 177.300 0.104 0.000 1.266 132 P CA -0.171 62.941 63.100 0.020 0.000 0.793 132 P CB 1.420 33.127 31.700 0.011 0.000 1.074 133 V N -1.752 118.258 119.914 0.160 0.000 2.469 133 V HA -0.230 3.889 4.120 -0.001 0.000 0.251 133 V C 2.022 178.192 176.094 0.127 0.000 1.064 133 V CA 1.892 64.307 62.300 0.192 0.000 1.066 133 V CB -1.689 30.189 31.823 0.093 0.000 0.667 133 V HN 0.362 nan 8.190 nan 0.000 0.461 134 E N 0.447 120.698 120.200 0.084 0.000 2.204 134 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 134 E C 1.999 178.637 176.600 0.062 0.000 0.990 134 E CA 1.425 57.861 56.400 0.061 0.000 0.821 134 E CB -0.132 29.591 29.700 0.039 0.000 0.750 134 E HN 0.686 nan 8.360 nan 0.000 0.477 135 E N -1.292 118.952 120.200 0.073 0.000 2.526 135 E HA 0.086 4.435 4.350 -0.001 0.000 0.208 135 E C 1.110 177.815 176.600 0.175 0.000 0.997 135 E CA 0.214 56.670 56.400 0.094 0.000 0.961 135 E CB 0.256 29.986 29.700 0.051 0.000 1.030 135 E HN 0.175 nan 8.360 nan 0.000 0.483 136 S N -0.847 114.957 115.700 0.173 0.000 2.489 136 S HA 0.034 4.504 4.470 -0.001 0.000 0.228 136 S C 2.149 176.902 174.600 0.255 0.000 0.995 136 S CA 0.526 58.887 58.200 0.269 0.000 0.934 136 S CB 0.003 63.447 63.200 0.408 0.000 0.771 136 S HN 0.229 nan 8.310 nan 0.000 0.522 137 A N 4.084 126.962 122.820 0.097 0.000 1.882 137 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 137 A C 0.536 178.133 177.584 0.021 0.000 1.253 137 A CA 2.172 54.210 52.037 0.002 0.000 0.664 137 A CB -2.081 16.904 19.000 -0.024 0.000 0.838 137 A HN 0.615 nan 8.150 nan 0.000 0.460 138 P HA -0.148 nan 4.420 nan 0.000 0.218 138 P C 1.209 178.398 177.300 -0.184 0.000 1.148 138 P CA 1.341 64.371 63.100 -0.117 0.000 0.822 138 P CB -0.292 31.287 31.700 -0.203 0.000 0.784 139 F N 0.184 120.143 119.950 0.015 0.000 2.163 139 F HA 0.035 4.561 4.527 -0.001 0.000 0.297 139 F C 3.020 178.697 175.800 -0.205 0.000 1.094 139 F CA 0.910 58.905 58.000 -0.009 0.000 1.290 139 F CB -0.939 38.102 39.000 0.068 0.000 1.017 139 F HN -0.248 nan 8.300 nan 0.000 0.483 140 R N 0.357 120.911 120.500 0.090 0.000 2.080 140 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 140 R C 2.262 178.518 176.300 -0.073 0.000 1.137 140 R CA 1.913 58.030 56.100 0.028 0.000 0.943 140 R CB -0.415 29.928 30.300 0.071 0.000 0.846 140 R HN 0.301 nan 8.270 nan 0.000 0.431 141 Q N -0.755 118.999 119.800 -0.076 0.000 2.061 141 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 141 Q C 2.075 178.011 176.000 -0.106 0.000 0.984 141 Q CA 1.963 57.718 55.803 -0.079 0.000 0.846 141 Q CB -0.127 28.570 28.738 -0.067 0.000 0.902 141 Q HN 0.420 nan 8.270 nan 0.000 0.421 142 A N 0.599 123.323 122.820 -0.160 0.000 1.902 142 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 142 A C 2.232 179.678 177.584 -0.229 0.000 1.181 142 A CA 1.561 53.522 52.037 -0.126 0.000 0.623 142 A CB -0.886 18.051 19.000 -0.106 0.000 0.818 142 A HN 0.424 nan 8.150 nan 0.000 0.443 143 A N -0.449 121.973 122.820 -0.663 0.000 1.858 143 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 143 A C 1.998 179.538 177.584 -0.073 0.000 1.190 143 A CA 1.770 53.504 52.037 -0.505 0.000 0.617 143 A CB -0.642 18.102 19.000 -0.427 0.000 0.827 143 A HN 0.389 nan 8.150 nan 0.000 0.443 144 L N -0.436 120.746 121.223 -0.069 0.000 2.042 144 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 144 L C 2.523 179.379 176.870 -0.024 0.000 1.076 144 L CA 1.842 56.674 54.840 -0.013 0.000 0.749 144 L CB -0.948 41.103 42.059 -0.013 0.000 0.893 144 L HN 0.380 nan 8.230 nan 0.000 0.432 145 R N -1.405 119.056 120.500 -0.065 0.000 2.152 145 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 145 R C 0.775 176.895 176.300 -0.300 0.000 1.117 145 R CA 1.039 57.028 56.100 -0.185 0.000 0.981 145 R CB -0.068 30.083 30.300 -0.248 0.000 0.870 145 R HN 0.499 nan 8.270 nan 0.000 0.451 146 H N -0.331 118.747 119.070 0.013 0.000 2.486 146 H HA 0.256 4.812 4.556 -0.001 0.000 0.284 146 H C -0.433 174.931 175.328 0.061 0.000 1.103 146 H CA -0.375 55.701 56.048 0.046 0.000 1.089 146 H CB 0.332 30.147 29.762 0.088 0.000 1.603 146 H HN 0.124 nan 8.280 nan 0.000 0.557 147 N N 1.020 119.789 118.700 0.114 0.000 2.735 147 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 147 N C -0.872 174.725 175.510 0.145 0.000 1.083 147 N CA 0.600 53.714 53.050 0.106 0.000 0.703 147 N CB -0.983 37.555 38.487 0.087 0.000 1.005 147 N HN 0.347 nan 8.380 nan 0.000 0.550 148 I N 0.152 120.822 120.570 0.167 0.000 2.441 148 I HA 0.442 4.612 4.170 -0.001 0.000 0.295 148 I C 0.822 177.034 176.117 0.158 0.000 0.994 148 I CA -1.295 60.129 61.300 0.207 0.000 1.144 148 I CB 1.565 39.759 38.000 0.325 0.000 1.314 148 I HN 0.091 nan 8.210 nan 0.000 0.445 149 A N 8.930 131.849 122.820 0.164 0.000 2.354 149 A HA 0.562 4.882 4.320 -0.001 0.000 0.281 149 A C -2.302 175.305 177.584 0.038 0.000 1.174 149 A CA -1.145 50.947 52.037 0.092 0.000 0.828 149 A CB -0.291 18.745 19.000 0.060 0.000 1.099 149 A HN 0.424 nan 8.150 nan 0.000 0.516 150 P HA 0.240 nan 4.420 nan 0.000 0.287 150 P C -0.652 176.475 177.300 -0.288 0.000 1.307 150 P CA -0.097 62.929 63.100 -0.124 0.000 0.777 150 P CB 0.852 32.513 31.700 -0.065 0.000 0.883 151 I N 5.020 125.355 120.570 -0.393 0.000 2.371 151 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 151 I C 0.541 176.319 176.117 -0.565 0.000 1.028 151 I CA -0.430 60.603 61.300 -0.446 0.000 1.345 151 I CB -0.496 37.221 38.000 -0.471 0.000 1.407 151 I HN 0.229 nan 8.210 nan 0.000 0.501 152 F N 5.760 125.643 119.950 -0.111 0.000 2.492 152 F HA 0.514 5.041 4.527 -0.001 0.000 0.327 152 F C 0.593 176.367 175.800 -0.043 0.000 1.079 152 F CA -0.667 57.297 58.000 -0.061 0.000 0.967 152 F CB 1.578 40.575 39.000 -0.005 0.000 1.169 152 F HN 0.191 nan 8.300 nan 0.000 0.472 153 I N 2.532 123.166 120.570 0.107 0.000 2.342 153 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 153 I C -0.648 175.506 176.117 0.062 0.000 1.010 153 I CA -0.439 60.882 61.300 0.036 0.000 1.308 153 I CB 1.185 39.098 38.000 -0.144 0.000 1.400 153 I HN 0.525 nan 8.210 nan 0.000 0.488 154 C N 9.459 128.801 119.300 0.069 0.000 2.225 154 C HA 0.480 4.939 4.460 -0.001 0.000 0.323 154 C C -2.182 172.815 174.990 0.012 0.000 1.164 154 C CA -2.000 57.043 59.018 0.042 0.000 1.565 154 C CB 0.078 27.849 27.740 0.051 0.000 2.124 154 C HN 0.484 nan 8.230 nan 0.000 0.461 155 P HA 0.147 nan 4.420 nan 0.000 0.270 155 P C -1.848 175.448 177.300 -0.006 0.000 1.223 155 P CA -0.852 62.231 63.100 -0.029 0.000 0.785 155 P CB 0.390 32.077 31.700 -0.022 0.000 0.923 156 P HA -0.105 nan 4.420 nan 0.000 0.230 156 P C -0.030 177.284 177.300 0.023 0.000 1.158 156 P CA 1.404 64.510 63.100 0.010 0.000 0.769 156 P CB -0.236 31.469 31.700 0.008 0.000 0.807 157 N N -1.028 117.681 118.700 0.016 0.000 2.401 157 N HA 0.355 5.094 4.740 -0.001 0.000 0.264 157 N C -0.042 175.481 175.510 0.020 0.000 1.238 157 N CA -0.631 52.429 53.050 0.017 0.000 0.889 157 N CB 0.073 38.566 38.487 0.008 0.000 1.196 157 N HN -0.072 nan 8.380 nan 0.000 0.511 158 A N 0.950 123.788 122.820 0.030 0.000 2.450 158 A HA 0.288 4.608 4.320 -0.001 0.000 0.255 158 A C 0.182 177.791 177.584 0.042 0.000 1.096 158 A CA -0.502 51.552 52.037 0.028 0.000 0.778 158 A CB 0.153 19.169 19.000 0.027 0.000 1.031 158 A HN 0.578 nan 8.150 nan 0.000 0.494 159 D N 1.526 121.940 120.400 0.024 0.000 2.383 159 D HA 0.093 4.732 4.640 -0.001 0.000 0.248 159 D C 0.509 176.827 176.300 0.029 0.000 1.170 159 D CA -0.383 53.635 54.000 0.029 0.000 0.977 159 D CB 0.309 41.114 40.800 0.009 0.000 1.120 159 D HN 0.467 nan 8.370 nan 0.000 0.481 160 D N -0.709 119.714 120.400 0.040 0.000 2.116 160 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 160 D C 1.046 177.304 176.300 -0.069 0.000 0.998 160 D CA 1.455 55.472 54.000 0.029 0.000 0.836 160 D CB 0.002 40.829 40.800 0.044 0.000 0.951 160 D HN 0.341 nan 8.370 nan 0.000 0.449 161 D N -0.259 120.096 120.400 -0.074 0.000 2.123 161 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 161 D C 2.101 178.316 176.300 -0.141 0.000 0.992 161 D CA 0.402 54.332 54.000 -0.117 0.000 0.833 161 D CB -0.323 40.429 40.800 -0.080 0.000 0.954 161 D HN 0.259 nan 8.370 nan 0.000 0.455 162 L N 0.202 121.370 121.223 -0.092 0.000 2.027 162 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 162 L C 2.307 179.107 176.870 -0.115 0.000 1.074 162 L CA 0.883 55.668 54.840 -0.093 0.000 0.745 162 L CB -0.225 41.809 42.059 -0.041 0.000 0.898 162 L HN 0.105 nan 8.230 nan 0.000 0.433 163 L N -0.716 120.465 121.223 -0.070 0.000 2.042 163 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 163 L C 2.742 179.532 176.870 -0.135 0.000 1.076 163 L CA 1.381 56.204 54.840 -0.028 0.000 0.749 163 L CB -0.550 41.570 42.059 0.101 0.000 0.893 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 R N -0.555 119.751 120.500 -0.324 0.000 2.096 164 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 164 R C 2.390 178.428 176.300 -0.436 0.000 1.127 164 R CA 1.398 57.182 56.100 -0.528 0.000 0.968 164 R CB -0.098 29.861 30.300 -0.569 0.000 0.861 164 R HN 0.404 nan 8.270 nan 0.000 0.440 165 Q N -0.456 119.083 119.800 -0.434 0.000 2.016 165 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 165 Q C 2.089 177.664 176.000 -0.709 0.000 0.978 165 Q CA 1.492 56.884 55.803 -0.684 0.000 0.833 165 Q CB 0.144 28.591 28.738 -0.484 0.000 0.895 165 Q HN 0.145 nan 8.270 nan 0.000 0.427 166 V N 0.822 120.500 119.914 -0.394 0.000 2.332 166 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 166 V C 2.208 178.195 176.094 -0.178 0.000 1.055 166 V CA 1.937 64.079 62.300 -0.264 0.000 1.038 166 V CB -0.969 30.808 31.823 -0.077 0.000 0.651 166 V HN 0.470 nan 8.190 nan 0.000 0.450 167 A N -1.075 121.659 122.820 -0.144 0.000 1.902 167 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 167 A C 2.550 180.090 177.584 -0.072 0.000 1.181 167 A CA 2.270 54.279 52.037 -0.047 0.000 0.623 167 A CB -0.701 18.324 19.000 0.041 0.000 0.818 167 A HN 0.488 nan 8.150 nan 0.000 0.443 168 S N -1.783 113.788 115.700 -0.215 0.000 2.371 168 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 168 S C 1.877 176.460 174.600 -0.029 0.000 1.029 168 S CA 1.215 59.306 58.200 -0.181 0.000 0.978 168 S CB -0.449 62.540 63.200 -0.352 0.000 0.833 168 S HN 0.692 nan 8.310 nan 0.000 0.466 169 Y N 1.156 121.345 120.300 -0.184 0.000 2.269 169 Y HA 0.219 4.769 4.550 -0.000 0.000 0.294 169 Y C 1.912 177.853 175.900 0.069 0.000 1.120 169 Y CA -0.374 57.611 58.100 -0.193 0.000 1.159 169 Y CB -0.648 37.408 38.460 -0.673 0.000 1.024 169 Y HN 0.351 nan 8.280 nan 0.000 0.532 170 G N 0.770 109.740 108.800 0.283 0.000 2.667 170 G HA2 0.453 4.412 3.960 -0.001 0.000 0.250 170 G HA3 0.453 4.412 3.960 -0.001 0.000 0.250 170 G C -0.596 174.422 174.900 0.197 0.000 1.212 170 G CA -0.237 45.117 45.100 0.423 0.000 0.874 170 G HN 0.192 nan 8.290 nan 0.000 0.561 171 R N -1.940 118.627 120.500 0.111 0.000 2.733 171 R HA 0.520 4.860 4.340 -0.001 0.000 0.272 171 R C 0.732 177.017 176.300 -0.025 0.000 1.029 171 R CA 0.204 56.344 56.100 0.067 0.000 0.888 171 R CB 1.514 31.868 30.300 0.091 0.000 1.251 171 R HN 1.314 nan 8.270 nan 0.000 0.464 172 G N 0.364 109.176 108.800 0.020 0.000 5.452 172 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.310 172 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.310 172 G C -0.850 174.072 174.900 0.036 0.000 1.392 172 G CA 1.030 46.058 45.100 -0.120 0.000 0.942 172 G HN 0.894 nan 8.290 nan 0.000 0.776 173 Y N -1.282 118.919 120.300 -0.165 0.000 2.609 173 Y HA 0.739 5.288 4.550 -0.001 0.000 0.336 173 Y C -0.468 175.425 175.900 -0.012 0.000 1.129 173 Y CA -0.564 57.510 58.100 -0.043 0.000 1.040 173 Y CB 0.837 39.321 38.460 0.039 0.000 1.310 173 Y HN 0.323 nan 8.280 nan 0.000 0.460 174 T N 2.616 117.235 114.554 0.109 0.000 2.767 174 T HA 0.199 4.549 4.350 -0.001 0.000 0.284 174 T C -1.494 173.331 174.700 0.208 0.000 0.973 174 T CA -0.291 61.853 62.100 0.074 0.000 0.996 174 T CB 0.249 69.154 68.868 0.061 0.000 0.927 174 T HN 0.572 nan 8.240 nan 0.000 0.456 175 Y N 4.140 124.478 120.300 0.063 0.000 2.585 175 Y HA 0.397 4.947 4.550 -0.001 0.000 0.354 175 Y C -0.343 175.587 175.900 0.050 0.000 1.024 175 Y CA -1.297 56.894 58.100 0.152 0.000 1.321 175 Y CB 0.129 38.636 38.460 0.080 0.000 1.151 175 Y HN 0.442 nan 8.280 nan 0.000 0.525 176 L N 7.339 128.623 121.223 0.102 0.000 2.268 176 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 176 L C -1.185 175.723 176.870 0.064 0.000 1.064 176 L CA -0.421 54.458 54.840 0.065 0.000 0.824 176 L CB 0.169 42.228 42.059 -0.000 0.000 1.202 176 L HN 0.532 nan 8.230 nan 0.000 0.433 177 L N 4.092 125.342 121.223 0.046 0.000 2.361 177 L HA 0.226 4.566 4.340 -0.001 0.000 0.278 177 L C 1.346 178.189 176.870 -0.045 0.000 1.113 177 L CA 0.738 55.524 54.840 -0.091 0.000 0.849 177 L CB 1.204 43.121 42.059 -0.236 0.000 1.155 177 L HN 0.861 nan 8.230 nan 0.000 0.452 178 S N 3.723 119.424 115.700 0.001 0.000 2.558 178 S HA 0.218 4.687 4.470 -0.001 0.000 0.217 178 S C 0.761 175.393 174.600 0.053 0.000 0.975 178 S CA -0.201 58.023 58.200 0.040 0.000 0.912 178 S CB 0.138 63.384 63.200 0.077 0.000 0.776 178 S HN 0.627 nan 8.310 nan 0.000 0.526 179 R N -0.188 120.340 120.500 0.046 0.000 2.710 179 R HA 0.522 4.862 4.340 -0.001 0.000 0.270 179 R C -1.041 175.295 176.300 0.059 0.000 1.021 179 R CA -0.316 55.835 56.100 0.086 0.000 0.889 179 R CB 1.648 32.061 30.300 0.188 0.000 1.243 179 R HN 0.129 nan 8.270 nan 0.000 0.464 180 S N 0.054 115.797 115.700 0.071 0.000 2.655 180 S HA 0.758 5.227 4.470 -0.001 0.000 0.265 180 S C 0.081 174.761 174.600 0.132 0.000 1.240 180 S CA 0.869 59.108 58.200 0.064 0.000 0.986 180 S CB 0.979 64.207 63.200 0.047 0.000 0.985 180 S HN 0.976 nan 8.310 nan 0.000 0.562 181 G N -0.221 108.654 108.800 0.125 0.000 2.568 181 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.222 181 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.222 181 G C -0.222 174.818 174.900 0.233 0.000 1.321 181 G CA -0.225 44.962 45.100 0.144 0.000 0.893 181 G HN 1.797 nan 8.290 nan 0.000 0.569 182 V N -2.482 117.516 119.914 0.139 0.000 3.177 182 V HA 0.935 5.054 4.120 -0.001 0.000 0.319 182 V C 1.130 177.051 176.094 -0.288 0.000 1.125 182 V CA 0.383 62.706 62.300 0.038 0.000 1.029 182 V CB 1.160 32.975 31.823 -0.013 0.000 1.119 182 V HN 2.296 nan 8.190 nan 0.000 0.452 183 T N -0.956 113.243 114.554 -0.592 0.000 2.930 183 T HA 0.598 4.948 4.350 -0.001 0.000 0.306 183 T C 0.280 174.755 174.700 -0.375 0.000 1.045 183 T CA 0.381 61.993 62.100 -0.813 0.000 1.134 183 T CB 0.336 68.796 68.868 -0.681 0.000 0.961 183 T HN 2.374 nan 8.240 nan 0.000 0.545 184 G N 0.223 108.845 108.800 -0.296 0.000 2.169 184 G HA2 0.550 4.510 3.960 -0.001 0.000 0.286 184 G HA3 0.550 4.510 3.960 -0.001 0.000 0.286 184 G C 0.197 175.050 174.900 -0.078 0.000 1.742 184 G CA -0.256 44.759 45.100 -0.143 0.000 0.904 184 G HN 0.996 nan 8.290 nan 0.000 0.735 185 A N 1.322 124.115 122.820 -0.045 0.000 2.206 185 A HA 0.243 4.562 4.320 -0.001 0.000 0.211 185 A C 1.736 179.321 177.584 0.002 0.000 1.158 185 A CA 1.812 53.846 52.037 -0.004 0.000 0.761 185 A CB -0.144 18.856 19.000 0.000 0.000 0.801 185 A HN 0.730 nan 8.150 nan 0.000 0.473 186 E N 0.744 120.937 120.200 -0.012 0.000 2.058 186 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 186 E C 0.035 176.640 176.600 0.009 0.000 0.997 186 E CA 1.025 57.422 56.400 -0.005 0.000 0.801 186 E CB 0.018 29.709 29.700 -0.014 0.000 0.746 186 E HN 0.595 nan 8.360 nan 0.000 0.450 187 N N -0.018 118.690 118.700 0.013 0.000 2.400 187 N HA 0.181 4.921 4.740 -0.001 0.000 0.288 187 N C 0.143 175.682 175.510 0.048 0.000 1.024 187 N CA -0.132 52.936 53.050 0.030 0.000 0.894 187 N CB 1.893 40.400 38.487 0.034 0.000 1.173 187 N HN -0.015 nan 8.380 nan 0.000 0.487 188 R N 1.501 122.032 120.500 0.051 0.000 2.033 188 R HA 0.178 4.517 4.340 -0.001 0.000 0.219 188 R C 0.827 177.171 176.300 0.073 0.000 1.223 188 R CA 1.112 57.250 56.100 0.062 0.000 0.971 188 R CB -0.380 29.951 30.300 0.051 0.000 0.855 188 R HN 0.857 nan 8.270 nan 0.000 0.452 193 L N 1.245 122.446 121.223 -0.036 0.000 2.700 193 L HA 0.128 4.468 4.340 -0.001 0.000 0.234 193 L C 1.521 178.363 176.870 -0.046 0.000 1.156 193 L CA 0.361 55.180 54.840 -0.035 0.000 0.946 193 L CB -1.300 40.723 42.059 -0.060 0.000 1.216 193 L HN 0.615 nan 8.230 nan 0.000 0.493 194 H N -0.678 118.413 119.070 0.035 0.000 2.321 194 H HA -0.261 4.295 4.556 -0.000 0.000 0.295 194 H C 2.327 177.670 175.328 0.025 0.000 1.102 194 H CA 2.482 58.544 56.048 0.022 0.000 1.266 194 H CB -0.056 29.721 29.762 0.025 0.000 1.363 194 H HN 0.418 nan 8.280 nan 0.000 0.492 195 H N 0.197 119.326 119.070 0.098 0.000 2.321 195 H HA -0.077 4.479 4.556 -0.001 0.000 0.300 195 H C 2.080 177.411 175.328 0.005 0.000 1.087 195 H CA 1.618 57.689 56.048 0.038 0.000 1.319 195 H CB -0.258 29.522 29.762 0.031 0.000 1.379 195 H HN 0.218 nan 8.280 nan 0.000 0.501 196 L N -0.172 121.064 121.223 0.022 0.000 2.017 196 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 196 L C 2.553 179.363 176.870 -0.101 0.000 1.073 196 L CA 1.413 56.227 54.840 -0.043 0.000 0.745 196 L CB -0.454 41.623 42.059 0.030 0.000 0.894 196 L HN 0.352 nan 8.230 nan 0.000 0.432 197 I N -0.269 120.254 120.570 -0.077 0.000 2.248 197 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 197 I C 2.527 178.569 176.117 -0.125 0.000 1.107 197 I CA 1.197 62.442 61.300 -0.092 0.000 1.373 197 I CB -0.214 37.732 38.000 -0.090 0.000 1.055 197 I HN 0.273 nan 8.210 nan 0.000 0.418 198 E N 0.874 120.987 120.200 -0.145 0.000 2.076 198 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 198 E C 2.019 178.445 176.600 -0.290 0.000 0.979 198 E CA 1.082 57.371 56.400 -0.184 0.000 0.807 198 E CB 0.035 29.643 29.700 -0.153 0.000 0.761 198 E HN 0.068 nan 8.360 nan 0.000 0.454 199 K N 0.031 120.213 120.400 -0.364 0.000 2.057 199 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 199 K C 1.980 178.325 176.600 -0.425 0.000 1.049 199 K CA 0.888 56.898 56.287 -0.461 0.000 0.931 199 K CB -0.403 31.867 32.500 -0.384 0.000 0.714 199 K HN 0.125 nan 8.250 nan 0.000 0.440 200 L N 0.149 121.253 121.223 -0.198 0.000 2.046 200 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 200 L C 2.267 179.043 176.870 -0.156 0.000 1.077 200 L CA 1.403 56.190 54.840 -0.088 0.000 0.747 200 L CB -0.299 41.730 42.059 -0.049 0.000 0.896 200 L HN 0.122 nan 8.230 nan 0.000 0.432 201 K N -0.158 120.115 120.400 -0.212 0.000 2.057 201 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 201 K C 2.107 178.486 176.600 -0.368 0.000 1.049 201 K CA 1.295 57.445 56.287 -0.229 0.000 0.931 201 K CB -0.021 32.362 32.500 -0.194 0.000 0.714 201 K HN 0.232 nan 8.250 nan 0.000 0.440 202 E N -0.456 119.466 120.200 -0.464 0.000 2.085 202 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 202 E C 0.817 177.058 176.600 -0.600 0.000 0.994 202 E CA 1.205 57.249 56.400 -0.593 0.000 0.801 202 E CB 0.066 29.303 29.700 -0.772 0.000 0.743 202 E HN 0.348 nan 8.360 nan 0.000 0.453 203 Y N -0.206 119.972 120.300 -0.204 0.000 2.462 203 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 203 Y C -0.197 175.720 175.900 0.029 0.000 1.195 203 Y CA 0.489 58.546 58.100 -0.072 0.000 1.276 203 Y CB -0.767 37.657 38.460 -0.060 0.000 1.082 203 Y HN 0.152 nan 8.280 nan 0.000 0.514 204 H N -1.762 117.328 119.070 0.034 0.000 2.713 204 H HA -0.106 4.449 4.556 -0.001 0.000 0.311 204 H C 0.783 176.125 175.328 0.023 0.000 1.175 204 H CA -0.061 55.997 56.048 0.017 0.000 1.143 204 H CB -1.450 28.327 29.762 0.025 0.000 1.434 204 H HN 0.420 nan 8.280 nan 0.000 0.418 205 A N 0.327 123.194 122.820 0.079 0.000 2.346 205 A HA 0.709 5.028 4.320 -0.001 0.000 0.252 205 A C 1.059 178.664 177.584 0.034 0.000 1.089 205 A CA -0.067 52.004 52.037 0.057 0.000 0.797 205 A CB 0.353 19.373 19.000 0.034 0.000 1.047 205 A HN 0.832 nan 8.150 nan 0.000 0.494 206 A N 1.248 124.090 122.820 0.036 0.000 2.425 206 A HA 0.523 4.842 4.320 -0.001 0.000 0.242 206 A C -2.264 175.288 177.584 -0.053 0.000 1.077 206 A CA -1.025 51.026 52.037 0.023 0.000 0.781 206 A CB -0.835 18.195 19.000 0.049 0.000 1.020 206 A HN 0.614 nan 8.150 nan 0.000 0.494 207 P HA 0.167 nan 4.420 nan 0.000 0.263 207 P C -0.399 176.761 177.300 -0.234 0.000 1.175 207 P CA 0.728 63.599 63.100 -0.382 0.000 0.761 207 P CB 0.460 31.533 31.700 -1.044 0.000 0.794 208 A N 3.637 126.358 122.820 -0.165 0.000 2.331 208 A HA 0.477 4.797 4.320 -0.001 0.000 0.283 208 A C -0.757 176.788 177.584 -0.064 0.000 1.142 208 A CA -0.118 51.885 52.037 -0.057 0.000 0.812 208 A CB -0.190 18.779 19.000 -0.052 0.000 1.074 208 A HN 0.444 nan 8.150 nan 0.000 0.497 209 L N 1.874 123.088 121.223 -0.016 0.000 2.325 209 L HA 0.341 4.681 4.340 -0.001 0.000 0.281 209 L C 0.250 177.006 176.870 -0.191 0.000 1.004 209 L CA 0.131 54.895 54.840 -0.126 0.000 0.823 209 L CB 1.655 43.526 42.059 -0.314 0.000 1.236 209 L HN 0.860 nan 8.230 nan 0.000 0.415 210 Q N 1.591 121.313 119.800 -0.130 0.000 2.304 210 Q HA 0.603 4.942 4.340 -0.001 0.000 0.260 210 Q C -0.306 175.628 176.000 -0.109 0.000 0.965 210 Q CA -0.179 55.564 55.803 -0.099 0.000 0.898 210 Q CB 1.128 29.847 28.738 -0.031 0.000 1.196 210 Q HN 0.849 nan 8.270 nan 0.000 0.402 211 G N 2.486 111.249 108.800 -0.062 0.000 2.612 211 G HA2 0.698 4.657 3.960 -0.001 0.000 0.298 211 G HA3 0.698 4.657 3.960 -0.001 0.000 0.298 211 G C -1.400 173.804 174.900 0.506 0.000 1.336 211 G CA -0.500 44.701 45.100 0.168 0.000 0.953 211 G HN 0.757 nan 8.290 nan 0.000 0.482 212 F N -0.362 119.666 119.950 0.131 0.000 2.162 212 F HA 0.047 4.573 4.527 -0.001 0.000 0.528 212 F C 1.237 177.081 175.800 0.074 0.000 1.298 212 F CA 0.627 58.686 58.000 0.098 0.000 1.692 212 F CB -0.495 38.566 39.000 0.101 0.000 2.719 212 F HN 1.869 nan 8.300 nan 0.000 0.721 213 G N 2.399 111.287 108.800 0.147 0.000 2.184 213 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 213 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 213 G C 0.017 174.987 174.900 0.116 0.000 0.975 213 G CA 0.024 45.189 45.100 0.109 0.000 0.642 213 G HN 0.676 nan 8.290 nan 0.000 0.536 214 I N 2.491 123.149 120.570 0.145 0.000 2.483 214 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 214 I C 1.367 177.599 176.117 0.192 0.000 1.112 214 I CA 1.280 62.673 61.300 0.155 0.000 1.350 214 I CB 0.447 38.552 38.000 0.176 0.000 1.419 214 I HN 0.385 nan 8.210 nan 0.000 0.523 215 S N 2.617 118.423 115.700 0.176 0.000 2.787 215 S HA 0.179 4.649 4.470 -0.001 0.000 0.255 215 S C 0.388 175.157 174.600 0.282 0.000 1.051 215 S CA -0.362 57.986 58.200 0.247 0.000 1.124 215 S CB 0.331 63.619 63.200 0.146 0.000 1.104 215 S HN 0.598 nan 8.310 nan 0.000 0.623 216 S N 0.873 116.661 115.700 0.148 0.000 2.599 216 S HA 0.654 5.123 4.470 -0.001 0.000 0.287 216 S C -2.495 172.084 174.600 -0.035 0.000 1.105 216 S CA -1.349 56.897 58.200 0.077 0.000 0.899 216 S CB 1.897 65.135 63.200 0.064 0.000 1.100 216 S HN -0.056 nan 8.310 nan 0.000 0.482 217 P HA -0.137 nan 4.420 nan 0.000 0.216 217 P C 1.235 178.487 177.300 -0.081 0.000 1.150 217 P CA 1.114 64.121 63.100 -0.155 0.000 0.837 217 P CB 0.068 31.666 31.700 -0.170 0.000 0.786 218 E N 0.375 120.550 120.200 -0.040 0.000 2.204 218 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 218 E C 2.123 178.719 176.600 -0.006 0.000 0.990 218 E CA 1.122 57.511 56.400 -0.018 0.000 0.821 218 E CB -0.245 29.453 29.700 -0.003 0.000 0.750 218 E HN 0.344 nan 8.360 nan 0.000 0.477 219 Q N -0.272 119.530 119.800 0.002 0.000 2.123 219 Q HA -0.095 4.245 4.340 -0.001 0.000 0.199 219 Q C 2.299 178.310 176.000 0.017 0.000 0.966 219 Q CA 1.386 57.201 55.803 0.021 0.000 0.845 219 Q CB 0.058 28.824 28.738 0.046 0.000 0.907 219 Q HN 0.243 nan 8.270 nan 0.000 0.439 220 V N -0.221 119.692 119.914 -0.002 0.000 2.453 220 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 220 V C 2.090 178.184 176.094 -0.000 0.000 1.048 220 V CA 2.131 64.437 62.300 0.009 0.000 1.049 220 V CB -0.391 31.430 31.823 -0.003 0.000 0.672 220 V HN 0.481 nan 8.190 nan 0.000 0.457 221 S N 1.288 116.978 115.700 -0.017 0.000 2.368 221 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 221 S C 2.211 176.811 174.600 0.000 0.000 1.029 221 S CA 1.459 59.653 58.200 -0.010 0.000 0.988 221 S CB -0.910 62.279 63.200 -0.017 0.000 0.838 221 S HN 1.094 nan 8.310 nan 0.000 0.462 222 A N 2.284 125.106 122.820 0.003 0.000 1.902 222 A HA 0.248 4.567 4.320 -0.001 0.000 0.217 222 A C 2.572 180.151 177.584 -0.010 0.000 1.181 222 A CA 1.907 53.948 52.037 0.007 0.000 0.623 222 A CB -1.562 17.445 19.000 0.012 0.000 0.818 222 A HN 0.917 nan 8.150 nan 0.000 0.443 223 A N -0.466 122.349 122.820 -0.009 0.000 1.883 223 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 223 A C 2.239 179.805 177.584 -0.030 0.000 1.186 223 A CA 1.951 53.973 52.037 -0.024 0.000 0.624 223 A CB -1.052 17.947 19.000 -0.001 0.000 0.822 223 A HN 0.448 nan 8.150 nan 0.000 0.444 224 V N -0.224 119.685 119.914 -0.008 0.000 2.343 224 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 224 V C 2.619 178.711 176.094 -0.004 0.000 1.051 224 V CA 2.333 64.632 62.300 -0.002 0.000 1.036 224 V CB -0.843 30.986 31.823 0.011 0.000 0.654 224 V HN 0.610 nan 8.190 nan 0.000 0.451 225 R N 0.113 120.616 120.500 0.004 0.000 2.096 225 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 225 R C 2.240 178.566 176.300 0.043 0.000 1.127 225 R CA 1.523 57.639 56.100 0.027 0.000 0.968 225 R CB -0.450 29.873 30.300 0.038 0.000 0.861 225 R HN 0.522 nan 8.270 nan 0.000 0.440 226 A N -1.045 121.760 122.820 -0.025 0.000 2.067 226 A HA 0.083 4.403 4.320 -0.001 0.000 0.219 226 A C 1.514 179.036 177.584 -0.102 0.000 1.158 226 A CA 1.386 53.319 52.037 -0.173 0.000 0.661 226 A CB -0.162 18.580 19.000 -0.430 0.000 0.801 226 A HN 0.578 nan 8.150 nan 0.000 0.452 227 G N -3.027 105.740 108.800 -0.055 0.000 2.227 227 G HA2 0.240 4.199 3.960 -0.001 0.000 0.168 227 G HA3 0.240 4.199 3.960 -0.001 0.000 0.168 227 G C 0.334 175.193 174.900 -0.067 0.000 1.006 227 G CA 0.091 45.164 45.100 -0.044 0.000 0.684 227 G HN 1.398 nan 8.290 nan 0.000 0.489 228 A N 0.414 123.189 122.820 -0.074 0.000 2.351 228 A HA 0.818 5.138 4.320 -0.001 0.000 0.257 228 A C 1.592 179.138 177.584 -0.064 0.000 1.087 228 A CA 1.017 53.008 52.037 -0.076 0.000 0.798 228 A CB 0.845 19.805 19.000 -0.068 0.000 1.033 228 A HN 1.634 nan 8.150 nan 0.000 0.488 229 A N 1.046 123.806 122.820 -0.099 0.000 2.167 229 A HA 0.494 4.813 4.320 -0.001 0.000 0.214 229 A C 1.129 178.741 177.584 0.046 0.000 1.151 229 A CA 1.452 53.438 52.037 -0.084 0.000 0.735 229 A CB -0.536 18.258 19.000 -0.344 0.000 0.802 229 A HN 2.239 nan 8.150 nan 0.000 0.467 230 G N -2.918 105.897 108.800 0.025 0.000 2.321 230 G HA2 0.621 4.580 3.960 -0.001 0.000 0.296 230 G HA3 0.621 4.580 3.960 -0.001 0.000 0.296 230 G C -1.368 173.544 174.900 0.020 0.000 1.287 230 G CA 0.057 45.194 45.100 0.062 0.000 0.846 230 G HN 1.202 nan 8.290 nan 0.000 0.508 231 A N -0.821 122.027 122.820 0.046 0.000 2.515 231 A HA 0.836 5.155 4.320 -0.001 0.000 0.298 231 A C -1.110 176.480 177.584 0.009 0.000 1.059 231 A CA -0.552 51.510 52.037 0.041 0.000 0.698 231 A CB 1.308 20.379 19.000 0.120 0.000 1.289 231 A HN 0.893 nan 8.150 nan 0.000 0.404 232 I N 1.108 121.661 120.570 -0.027 0.000 2.412 232 I HA 0.551 4.721 4.170 -0.001 0.000 0.296 232 I C 0.271 176.455 176.117 0.112 0.000 0.987 232 I CA -0.388 60.888 61.300 -0.040 0.000 1.180 232 I CB 2.115 40.074 38.000 -0.068 0.000 1.340 232 I HN 0.520 nan 8.210 nan 0.000 0.455 233 S N 3.350 119.134 115.700 0.140 0.000 2.707 233 S HA 0.665 5.135 4.470 -0.001 0.000 0.303 233 S C 0.223 174.978 174.600 0.257 0.000 1.132 233 S CA -0.327 58.039 58.200 0.276 0.000 1.046 233 S CB 1.324 64.850 63.200 0.545 0.000 1.004 233 S HN 0.847 nan 8.310 nan 0.000 0.483 234 G N 2.249 111.162 108.800 0.189 0.000 2.797 234 G HA2 0.082 4.042 3.960 -0.001 0.000 0.211 234 G HA3 0.082 4.042 3.960 -0.001 0.000 0.211 234 G C 1.284 176.276 174.900 0.154 0.000 1.236 234 G CA 0.412 45.640 45.100 0.213 0.000 0.833 234 G HN 0.648 nan 8.290 nan 0.000 0.624 235 S N 1.602 117.323 115.700 0.035 0.000 2.383 235 S HA -0.091 4.378 4.470 -0.001 0.000 0.229 235 S C 2.670 177.266 174.600 -0.007 0.000 1.030 235 S CA 1.428 59.632 58.200 0.006 0.000 1.002 235 S CB -0.356 62.816 63.200 -0.046 0.000 0.829 235 S HN 0.584 nan 8.310 nan 0.000 0.467 236 A N 1.513 124.333 122.820 0.000 0.000 1.972 236 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 236 A C 1.996 179.426 177.584 -0.258 0.000 1.169 236 A CA 1.057 53.011 52.037 -0.138 0.000 0.635 236 A CB -0.478 18.493 19.000 -0.048 0.000 0.810 236 A HN 0.411 nan 8.150 nan 0.000 0.446 237 I N -0.283 120.269 120.570 -0.030 0.000 2.193 237 I HA -0.133 4.037 4.170 -0.001 0.000 0.240 237 I C 2.472 178.590 176.117 0.002 0.000 1.084 237 I CA 1.101 62.413 61.300 0.020 0.000 1.365 237 I CB -1.313 36.800 38.000 0.189 0.000 1.064 237 I HN 0.135 nan 8.210 nan 0.000 0.410 238 V N 1.000 120.946 119.914 0.053 0.000 2.490 238 V HA -0.253 3.867 4.120 -0.001 0.000 0.250 238 V C 2.504 178.597 176.094 -0.002 0.000 1.061 238 V CA 1.513 63.843 62.300 0.049 0.000 1.064 238 V CB -0.819 31.066 31.823 0.104 0.000 0.670 238 V HN 0.385 nan 8.190 nan 0.000 0.461 239 K N -0.208 120.169 120.400 -0.039 0.000 2.147 239 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 239 K C 1.990 178.549 176.600 -0.069 0.000 1.049 239 K CA 1.363 57.614 56.287 -0.059 0.000 0.936 239 K CB -0.198 32.251 32.500 -0.086 0.000 0.722 239 K HN 0.446 nan 8.250 nan 0.000 0.446 240 I N 0.585 121.098 120.570 -0.095 0.000 2.315 240 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 240 I C 2.020 178.117 176.117 -0.033 0.000 1.117 240 I CA 1.029 62.282 61.300 -0.078 0.000 1.404 240 I CB -0.191 37.751 38.000 -0.097 0.000 1.071 240 I HN 0.138 nan 8.210 nan 0.000 0.419 241 I N 0.514 121.073 120.570 -0.018 0.000 2.163 241 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 241 I C 2.628 178.742 176.117 -0.004 0.000 1.081 241 I CA 1.415 62.713 61.300 -0.003 0.000 1.353 241 I CB -0.430 37.574 38.000 0.007 0.000 1.054 241 I HN 0.235 nan 8.210 nan 0.000 0.407 242 E N 1.252 121.448 120.200 -0.006 0.000 2.070 242 E HA -0.303 4.046 4.350 -0.001 0.000 0.197 242 E C 2.251 178.845 176.600 -0.010 0.000 1.004 242 E CA 1.506 57.902 56.400 -0.006 0.000 0.805 242 E CB 0.008 29.702 29.700 -0.010 0.000 0.744 242 E HN 0.256 nan 8.360 nan 0.000 0.451 243 K N 0.214 120.604 120.400 -0.018 0.000 2.097 243 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 243 K C 0.641 177.235 176.600 -0.011 0.000 1.049 243 K CA 1.418 57.694 56.287 -0.017 0.000 0.933 243 K CB -0.047 32.437 32.500 -0.026 0.000 0.717 243 K HN 0.075 nan 8.250 nan 0.000 0.442 244 N N 0.532 119.227 118.700 -0.009 0.000 2.321 244 N HA 0.138 4.877 4.740 -0.001 0.000 0.242 244 N C 0.769 176.279 175.510 0.000 0.000 1.141 244 N CA -0.176 52.872 53.050 -0.003 0.000 0.864 244 N CB 0.435 38.921 38.487 -0.001 0.000 1.100 244 N HN 0.053 nan 8.380 nan 0.000 0.510 245 L N -0.039 121.184 121.223 0.000 0.000 2.079 245 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 245 L C 2.130 179.002 176.870 0.003 0.000 1.081 245 L CA 1.204 56.045 54.840 0.003 0.000 0.752 245 L CB -0.305 41.756 42.059 0.003 0.000 0.896 245 L HN 0.322 nan 8.230 nan 0.000 0.433 246 A N -0.902 121.920 122.820 0.002 0.000 2.238 246 A HA 0.060 4.380 4.320 -0.001 0.000 0.208 246 A C 0.833 178.419 177.584 0.003 0.000 1.177 246 A CA 0.708 52.746 52.037 0.003 0.000 0.804 246 A CB -0.207 18.794 19.000 0.002 0.000 0.823 246 A HN 0.403 nan 8.150 nan 0.000 0.482 247 S N -1.504 114.198 115.700 0.004 0.000 2.356 247 S HA 0.407 4.877 4.470 -0.001 0.000 0.171 247 S C -2.445 172.159 174.600 0.006 0.000 1.399 247 S CA -0.917 57.286 58.200 0.005 0.000 1.225 247 S CB 1.320 64.522 63.200 0.004 0.000 1.271 247 S HN -0.001 nan 8.310 nan 0.000 0.427 248 P HA -0.143 nan 4.420 nan 0.000 0.216 248 P C 1.466 178.772 177.300 0.010 0.000 1.153 248 P CA 1.163 64.268 63.100 0.008 0.000 0.858 248 P CB 0.218 31.923 31.700 0.008 0.000 0.789 249 K N -0.698 119.708 120.400 0.010 0.000 2.057 249 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 249 K C 2.331 178.939 176.600 0.013 0.000 1.050 249 K CA 1.090 57.384 56.287 0.011 0.000 0.935 249 K CB -0.284 32.221 32.500 0.010 0.000 0.715 249 K HN 0.035 nan 8.250 nan 0.000 0.439 250 Q N 0.431 120.238 119.800 0.011 0.000 2.124 250 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 250 Q C 2.003 178.011 176.000 0.014 0.000 0.977 250 Q CA 1.345 57.155 55.803 0.011 0.000 0.850 250 Q CB -0.043 28.700 28.738 0.008 0.000 0.901 250 Q HN 0.398 nan 8.270 nan 0.000 0.429 251 M N 0.009 119.616 119.600 0.012 0.000 2.065 251 M HA -0.233 4.247 4.480 -0.001 0.000 0.259 251 M C 2.131 178.444 176.300 0.022 0.000 1.071 251 M CA 1.504 56.812 55.300 0.013 0.000 1.109 251 M CB -0.194 32.413 32.600 0.011 0.000 1.313 251 M HN 0.184 nan 8.290 nan 0.000 0.408 252 L N -0.260 120.976 121.223 0.023 0.000 2.042 252 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 252 L C 2.713 179.604 176.870 0.035 0.000 1.076 252 L CA 1.381 56.238 54.840 0.029 0.000 0.749 252 L CB -1.149 40.925 42.059 0.024 0.000 0.893 252 L HN 0.400 nan 8.230 nan 0.000 0.432 253 A N -0.449 122.389 122.820 0.030 0.000 1.933 253 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 253 A C 2.253 179.862 177.584 0.042 0.000 1.175 253 A CA 1.704 53.760 52.037 0.032 0.000 0.628 253 A CB -0.429 18.585 19.000 0.024 0.000 0.814 253 A HN 0.442 nan 8.150 nan 0.000 0.444 254 E N -0.760 119.464 120.200 0.041 0.000 2.107 254 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 254 E C 1.802 178.454 176.600 0.087 0.000 0.982 254 E CA 0.496 56.927 56.400 0.051 0.000 0.809 254 E CB -0.072 29.645 29.700 0.027 0.000 0.756 254 E HN 0.385 nan 8.360 nan 0.000 0.459 255 L N 0.882 122.154 121.223 0.082 0.000 2.046 255 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 255 L C 2.411 179.372 176.870 0.152 0.000 1.077 255 L CA 1.524 56.440 54.840 0.126 0.000 0.747 255 L CB -1.072 41.042 42.059 0.091 0.000 0.896 255 L HN 0.122 nan 8.230 nan 0.000 0.432 256 R N -0.542 120.016 120.500 0.098 0.000 2.080 256 R HA -0.170 4.170 4.340 -0.001 0.000 0.236 256 R C 2.394 178.737 176.300 0.072 0.000 1.137 256 R CA 2.009 58.155 56.100 0.076 0.000 0.943 256 R CB -0.000 30.329 30.300 0.050 0.000 0.846 256 R HN 0.275 nan 8.270 nan 0.000 0.431 257 S N 0.269 116.016 115.700 0.078 0.000 2.370 257 S HA -0.185 4.285 4.470 -0.001 0.000 0.226 257 S C 1.497 176.139 174.600 0.070 0.000 1.033 257 S CA 1.500 59.738 58.200 0.062 0.000 1.011 257 S CB -0.464 62.778 63.200 0.069 0.000 0.852 257 S HN 0.372 nan 8.310 nan 0.000 0.457 258 F N 2.325 122.269 119.950 -0.011 0.000 2.075 258 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 258 F C 2.413 178.174 175.800 -0.065 0.000 1.113 258 F CA 1.492 59.475 58.000 -0.028 0.000 1.218 258 F CB -0.646 38.358 39.000 0.005 0.000 0.984 258 F HN 0.083 nan 8.300 nan 0.000 0.472 259 V N -1.139 118.769 119.914 -0.009 0.000 2.626 259 V HA -0.149 3.970 4.120 -0.001 0.000 0.252 259 V C 2.097 178.077 176.094 -0.191 0.000 1.067 259 V CA 2.320 64.559 62.300 -0.103 0.000 1.081 259 V CB -0.732 31.259 31.823 0.280 0.000 0.686 259 V HN 0.369 nan 8.190 nan 0.000 0.468 260 S N 0.921 116.553 115.700 -0.114 0.000 2.368 260 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 260 S C 2.245 176.735 174.600 -0.184 0.000 1.029 260 S CA 1.540 59.678 58.200 -0.103 0.000 0.988 260 S CB -0.573 62.597 63.200 -0.050 0.000 0.838 260 S HN 0.940 nan 8.310 nan 0.000 0.462 261 A N 1.141 123.816 122.820 -0.242 0.000 1.873 261 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 261 A C 2.123 179.463 177.584 -0.407 0.000 1.186 261 A CA 1.632 53.505 52.037 -0.273 0.000 0.616 261 A CB -0.590 18.260 19.000 -0.250 0.000 0.823 261 A HN 0.399 nan 8.150 nan 0.000 0.442 262 M N -0.637 118.546 119.600 -0.695 0.000 2.086 262 M HA -0.086 4.394 4.480 -0.001 0.000 0.261 262 M C 1.998 177.860 176.300 -0.731 0.000 1.067 262 M CA 1.920 56.644 55.300 -0.961 0.000 1.116 262 M CB -0.330 31.197 32.600 -1.788 0.000 1.348 262 M HN 0.294 nan 8.290 nan 0.000 0.407 263 K N 0.130 120.202 120.400 -0.546 0.000 2.057 263 K HA 0.034 4.354 4.320 -0.001 0.000 0.207 263 K C 1.795 178.315 176.600 -0.133 0.000 1.049 263 K CA 1.784 57.955 56.287 -0.194 0.000 0.931 263 K CB -0.843 31.633 32.500 -0.041 0.000 0.714 263 K HN 0.323 nan 8.250 nan 0.000 0.440 264 A N 0.533 123.261 122.820 -0.153 0.000 1.940 264 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 264 A C 2.308 179.835 177.584 -0.094 0.000 1.176 264 A CA 2.123 54.099 52.037 -0.102 0.000 0.631 264 A CB -0.975 17.966 19.000 -0.100 0.000 0.814 264 A HN 0.394 nan 8.150 nan 0.000 0.446 265 A N 0.095 122.834 122.820 -0.135 0.000 2.125 265 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 265 A C 2.251 179.797 177.584 -0.064 0.000 1.156 265 A CA 1.878 53.852 52.037 -0.105 0.000 0.671 265 A CB -0.696 18.220 19.000 -0.140 0.000 0.794 265 A HN 1.020 nan 8.150 nan 0.000 0.459 266 S N -1.446 114.223 115.700 -0.051 0.000 2.593 266 S HA 0.224 4.693 4.470 -0.001 0.000 0.217 266 S C 0.936 175.539 174.600 0.005 0.000 0.966 266 S CA -0.367 57.831 58.200 -0.003 0.000 0.914 266 S CB 0.025 63.247 63.200 0.037 0.000 0.776 266 S HN 0.535 nan 8.310 nan 0.000 0.523 267 R N 0.000 120.494 120.500 -0.010 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 267 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535