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 1oxu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 V N 1.116 121.008 119.914 -0.038 0.000 2.882 2 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 2 V C -1.631 174.388 176.094 -0.125 0.000 1.273 2 V CA -0.283 61.976 62.300 -0.068 0.000 0.949 2 V CB 2.999 34.779 31.823 -0.072 0.000 1.071 2 V HN 0.568 nan 8.190 nan 0.000 0.432 3 R N 5.517 125.944 120.500 -0.122 0.000 2.312 3 R HA 0.709 5.049 4.340 -0.000 0.000 0.311 3 R C -0.991 175.180 176.300 -0.214 0.000 1.004 3 R CA -0.520 55.500 56.100 -0.134 0.000 0.902 3 R CB 1.251 31.504 30.300 -0.077 0.000 1.073 3 R HN 0.730 nan 8.270 nan 0.000 0.457 4 I N 6.452 126.879 120.570 -0.240 0.000 2.355 4 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 4 I C -0.228 175.814 176.117 -0.125 0.000 0.999 4 I CA -0.534 60.596 61.300 -0.283 0.000 1.163 4 I CB 1.551 39.330 38.000 -0.368 0.000 1.316 4 I HN 0.482 nan 8.210 nan 0.000 0.454 5 I N 7.139 127.701 120.570 -0.013 0.000 2.328 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 5 I C -0.333 175.860 176.117 0.127 0.000 1.012 5 I CA -0.704 60.626 61.300 0.050 0.000 1.195 5 I CB 1.526 39.560 38.000 0.057 0.000 1.350 5 I HN 0.222 nan 8.210 nan 0.000 0.464 6 V N 7.274 127.236 119.914 0.079 0.000 2.334 6 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 6 V C 0.245 176.405 176.094 0.110 0.000 1.040 6 V CA -0.574 61.794 62.300 0.113 0.000 0.866 6 V CB 1.090 33.006 31.823 0.154 0.000 1.019 6 V HN 0.603 nan 8.190 nan 0.000 0.468 7 K N 4.732 125.211 120.400 0.131 0.000 2.367 7 K HA 0.305 4.625 4.320 -0.000 0.000 0.263 7 K C 0.119 176.770 176.600 0.086 0.000 1.000 7 K CA -0.502 55.852 56.287 0.113 0.000 0.891 7 K CB 0.418 33.015 32.500 0.161 0.000 1.117 7 K HN 0.722 nan 8.250 nan 0.000 0.443 8 N N 1.361 120.101 118.700 0.066 0.000 2.716 8 N HA -0.168 4.571 4.740 -0.000 0.000 0.250 8 N C -0.632 174.908 175.510 0.050 0.000 1.033 8 N CA 0.600 53.681 53.050 0.051 0.000 0.727 8 N CB -1.176 37.336 38.487 0.042 0.000 0.950 8 N HN 0.229 nan 8.380 nan 0.000 0.541 9 V N 0.604 120.558 119.914 0.067 0.000 2.455 9 V HA 0.231 4.351 4.120 -0.000 0.000 0.273 9 V C 0.792 176.920 176.094 0.057 0.000 1.045 9 V CA 0.158 62.497 62.300 0.065 0.000 0.976 9 V CB 1.529 33.414 31.823 0.103 0.000 0.993 9 V HN 0.268 nan 8.190 nan 0.000 0.475 10 S N 4.053 119.767 115.700 0.024 0.000 2.568 10 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 10 S C -0.750 173.830 174.600 -0.033 0.000 1.089 10 S CA -0.858 57.345 58.200 0.005 0.000 0.945 10 S CB 2.028 65.224 63.200 -0.007 0.000 1.077 10 S HN 0.690 nan 8.310 nan 0.000 0.485 11 K N 1.807 122.170 120.400 -0.061 0.000 2.535 11 K HA 0.628 4.948 4.320 -0.000 0.000 0.250 11 K C -1.298 175.145 176.600 -0.262 0.000 0.948 11 K CA -0.682 55.498 56.287 -0.178 0.000 0.796 11 K CB 1.217 33.626 32.500 -0.151 0.000 1.216 11 K HN 0.489 nan 8.250 nan 0.000 0.432 12 V N 0.762 120.446 119.914 -0.384 0.000 2.864 12 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 12 V C -0.941 174.806 176.094 -0.579 0.000 1.073 12 V CA -0.658 61.449 62.300 -0.322 0.000 0.956 12 V CB 1.269 33.009 31.823 -0.139 0.000 1.023 12 V HN 0.632 nan 8.190 nan 0.000 0.435 13 F N 0.015 119.972 119.950 0.011 0.000 2.664 13 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 13 F C 0.626 176.431 175.800 0.007 0.000 1.090 13 F CA -1.179 56.826 58.000 0.009 0.000 0.978 13 F CB 1.748 40.754 39.000 0.009 0.000 1.378 13 F HN 0.614 nan 8.300 nan 0.000 0.495 14 K N 1.120 121.655 120.400 0.225 0.000 3.148 14 K HA -0.254 4.066 4.320 -0.000 0.000 0.267 14 K C -0.329 176.315 176.600 0.072 0.000 0.996 14 K CA 0.909 57.267 56.287 0.117 0.000 0.737 14 K CB -1.313 31.245 32.500 0.097 0.000 1.308 14 K HN 0.731 nan 8.250 nan 0.000 0.470 15 K N -2.004 118.430 120.400 0.058 0.000 3.069 15 K HA -0.292 4.028 4.320 -0.000 0.000 0.267 15 K C 0.779 177.388 176.600 0.016 0.000 1.082 15 K CA 0.871 57.175 56.287 0.028 0.000 0.782 15 K CB -1.716 30.800 32.500 0.026 0.000 1.230 15 K HN 0.944 nan 8.250 nan 0.000 0.488 16 G N 0.011 108.819 108.800 0.013 0.000 2.194 16 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.236 16 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.236 16 G C 0.628 175.538 174.900 0.017 0.000 0.987 16 G CA 0.667 45.767 45.100 0.001 0.000 0.635 16 G HN 0.357 nan 8.290 nan 0.000 0.520 17 K N -0.007 120.414 120.400 0.034 0.000 2.217 17 K HA 0.312 4.632 4.320 -0.000 0.000 0.202 17 K C 0.609 177.238 176.600 0.048 0.000 1.051 17 K CA 1.290 57.598 56.287 0.036 0.000 0.952 17 K CB 0.056 32.578 32.500 0.037 0.000 0.736 17 K HN 0.255 nan 8.250 nan 0.000 0.453 18 V N 2.115 122.074 119.914 0.074 0.000 2.384 18 V HA 0.197 4.316 4.120 -0.000 0.000 0.287 18 V C -0.784 175.367 176.094 0.095 0.000 1.020 18 V CA -0.866 61.494 62.300 0.099 0.000 0.850 18 V CB 1.696 33.610 31.823 0.152 0.000 0.987 18 V HN -0.137 nan 8.190 nan 0.000 0.436 19 V N 5.300 125.255 119.914 0.068 0.000 2.304 19 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 19 V C 1.121 177.263 176.094 0.080 0.000 1.036 19 V CA 0.350 62.679 62.300 0.047 0.000 0.840 19 V CB 0.762 32.600 31.823 0.026 0.000 1.036 19 V HN 1.000 nan 8.190 nan 0.000 0.466 20 A N 5.680 128.569 122.820 0.116 0.000 1.970 20 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 20 A C 0.733 178.384 177.584 0.112 0.000 1.170 20 A CA 0.941 53.079 52.037 0.169 0.000 0.645 20 A CB 0.095 19.304 19.000 0.348 0.000 0.816 20 A HN 0.611 nan 8.150 nan 0.000 0.447 21 L N -0.254 121.015 121.223 0.076 0.000 2.436 21 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 21 L C -1.746 175.148 176.870 0.041 0.000 0.974 21 L CA -0.750 54.132 54.840 0.070 0.000 0.826 21 L CB 2.306 44.429 42.059 0.108 0.000 1.291 21 L HN 0.047 nan 8.230 nan 0.000 0.406 22 D N 4.035 124.456 120.400 0.035 0.000 2.454 22 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 22 D C 0.159 176.474 176.300 0.025 0.000 1.129 22 D CA -0.076 53.939 54.000 0.024 0.000 0.877 22 D CB 0.602 41.413 40.800 0.019 0.000 1.082 22 D HN 0.475 nan 8.370 nan 0.000 0.537 23 N N 3.199 121.916 118.700 0.028 0.000 2.688 23 N HA -0.159 4.581 4.740 -0.000 0.000 0.258 23 N C -0.909 174.624 175.510 0.037 0.000 1.016 23 N CA 0.329 53.397 53.050 0.031 0.000 0.747 23 N CB -0.432 38.069 38.487 0.022 0.000 0.895 23 N HN 0.212 nan 8.380 nan 0.000 0.543 24 V N 1.998 121.945 119.914 0.054 0.000 2.508 24 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 24 V C 0.682 176.817 176.094 0.068 0.000 1.041 24 V CA -0.144 62.190 62.300 0.056 0.000 1.016 24 V CB 1.200 33.073 31.823 0.084 0.000 0.984 24 V HN 0.268 nan 8.190 nan 0.000 0.478 25 N N 6.122 124.848 118.700 0.044 0.000 2.442 25 N HA 0.648 5.387 4.740 -0.000 0.000 0.274 25 N C -1.070 174.452 175.510 0.020 0.000 1.002 25 N CA -0.282 52.792 53.050 0.040 0.000 0.910 25 N CB 2.372 40.878 38.487 0.031 0.000 1.244 25 N HN 0.522 nan 8.380 nan 0.000 0.492 26 I N 1.286 121.860 120.570 0.008 0.000 2.752 26 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 26 I C -1.010 175.056 176.117 -0.085 0.000 1.219 26 I CA -0.896 60.364 61.300 -0.066 0.000 1.030 26 I CB 2.360 40.265 38.000 -0.158 0.000 1.259 26 I HN 0.157 nan 8.210 nan 0.000 0.423 27 N N 6.298 124.930 118.700 -0.112 0.000 2.479 27 N HA 0.553 5.293 4.740 -0.000 0.000 0.261 27 N C -0.935 174.475 175.510 -0.167 0.000 0.979 27 N CA -0.327 52.659 53.050 -0.108 0.000 0.930 27 N CB 2.150 40.599 38.487 -0.064 0.000 1.172 27 N HN 0.480 nan 8.380 nan 0.000 0.499 28 I N 1.607 122.053 120.570 -0.208 0.000 2.331 28 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 28 I C 0.616 176.662 176.117 -0.117 0.000 0.998 28 I CA -0.675 60.493 61.300 -0.220 0.000 1.267 28 I CB 1.043 38.870 38.000 -0.289 0.000 1.386 28 I HN 0.128 nan 8.210 nan 0.000 0.476 29 E N 3.482 123.649 120.200 -0.055 0.000 2.349 29 E HA 0.134 4.484 4.350 -0.000 0.000 0.262 29 E C 0.308 176.887 176.600 -0.036 0.000 1.088 29 E CA -0.216 56.162 56.400 -0.037 0.000 0.899 29 E CB 0.435 30.130 29.700 -0.009 0.000 1.044 29 E HN 0.686 nan 8.360 nan 0.000 0.420 30 N N 0.150 118.829 118.700 -0.036 0.000 2.365 30 N HA 0.215 4.955 4.740 -0.000 0.000 0.265 30 N C 1.157 176.659 175.510 -0.013 0.000 1.288 30 N CA 0.528 53.560 53.050 -0.031 0.000 0.869 30 N CB -0.304 38.168 38.487 -0.024 0.000 1.071 30 N HN 0.663 nan 8.380 nan 0.000 0.480 31 G N -0.337 108.457 108.800 -0.010 0.000 2.168 31 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 31 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 31 G C 0.117 175.027 174.900 0.017 0.000 0.997 31 G CA 0.627 45.729 45.100 0.004 0.000 0.708 31 G HN 1.131 nan 8.290 nan 0.000 0.520 32 E N -0.015 120.200 120.200 0.026 0.000 2.343 32 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 32 E C 0.524 177.175 176.600 0.084 0.000 1.047 32 E CA -0.826 55.608 56.400 0.058 0.000 0.874 32 E CB 0.364 30.114 29.700 0.083 0.000 1.033 32 E HN 0.326 nan 8.360 nan 0.000 0.409 33 R N 4.053 124.603 120.500 0.083 0.000 2.280 33 R HA 0.210 4.550 4.340 -0.000 0.000 0.326 33 R C -0.983 175.386 176.300 0.115 0.000 1.080 33 R CA -0.369 55.782 56.100 0.085 0.000 1.002 33 R CB 0.270 30.595 30.300 0.041 0.000 1.136 33 R HN 0.372 nan 8.270 nan 0.000 0.509 34 F N 0.936 120.894 119.950 0.014 0.000 2.422 34 F HA 0.592 5.119 4.527 -0.000 0.000 0.333 34 F C 0.405 176.223 175.800 0.031 0.000 1.095 34 F CA -0.200 57.811 58.000 0.018 0.000 1.038 34 F CB 1.661 40.678 39.000 0.030 0.000 1.156 34 F HN 0.416 nan 8.300 nan 0.000 0.483 35 G N 5.632 114.186 108.800 -0.411 0.000 2.519 35 G HA2 0.655 4.615 3.960 -0.000 0.000 0.307 35 G HA3 0.655 4.615 3.960 -0.000 0.000 0.307 35 G C -1.760 172.994 174.900 -0.242 0.000 1.266 35 G CA -0.721 44.268 45.100 -0.186 0.000 0.970 35 G HN 0.656 nan 8.290 nan 0.000 0.481 36 I N 1.163 121.714 120.570 -0.031 0.000 2.436 36 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 36 I C -0.999 175.112 176.117 -0.011 0.000 1.010 36 I CA -0.774 60.509 61.300 -0.029 0.000 1.098 36 I CB 2.104 40.101 38.000 -0.005 0.000 1.266 36 I HN 0.281 nan 8.210 nan 0.000 0.434 37 L N 6.612 127.827 121.223 -0.013 0.000 2.322 37 L HA 0.967 5.307 4.340 -0.000 0.000 0.281 37 L C -0.261 176.624 176.870 0.024 0.000 1.014 37 L CA 0.172 55.026 54.840 0.023 0.000 0.815 37 L CB 1.667 43.755 42.059 0.048 0.000 1.247 37 L HN 0.655 nan 8.230 nan 0.000 0.421 38 G N 4.428 113.256 108.800 0.047 0.000 2.655 38 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 38 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 38 G C -3.331 171.614 174.900 0.075 0.000 1.485 38 G CA -0.750 44.376 45.100 0.045 0.000 0.869 38 G HN 0.498 nan 8.290 nan 0.000 0.540 39 P HA 0.249 nan 4.420 nan 0.000 0.275 39 P C 0.524 177.841 177.300 0.028 0.000 1.270 39 P CA -0.147 62.981 63.100 0.047 0.000 0.791 39 P CB 0.903 32.614 31.700 0.018 0.000 1.089 40 S N -0.882 114.810 115.700 -0.013 0.000 2.546 40 S HA 0.312 4.782 4.470 -0.000 0.000 0.290 40 S C 1.402 175.996 174.600 -0.010 0.000 1.290 40 S CA 0.994 59.178 58.200 -0.026 0.000 1.069 40 S CB -1.592 61.569 63.200 -0.066 0.000 0.846 40 S HN 0.894 nan 8.310 nan 0.000 0.495 41 G N 3.260 112.059 108.800 -0.002 0.000 2.176 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 41 G C 0.968 175.880 174.900 0.021 0.000 0.979 41 G CA 0.432 45.534 45.100 0.004 0.000 0.641 41 G HN 1.402 nan 8.290 nan 0.000 0.530 42 A N -0.331 122.503 122.820 0.023 0.000 2.015 42 A HA 0.466 4.786 4.320 -0.000 0.000 0.219 42 A C 2.667 180.275 177.584 0.040 0.000 1.163 42 A CA 2.560 54.613 52.037 0.026 0.000 0.646 42 A CB -0.389 18.623 19.000 0.021 0.000 0.806 42 A HN 2.508 nan 8.150 nan 0.000 0.448 43 G N -1.669 107.164 108.800 0.055 0.000 2.173 43 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.142 43 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.142 43 G C 0.794 175.759 174.900 0.108 0.000 1.019 43 G CA 0.475 45.629 45.100 0.090 0.000 0.699 43 G HN 0.422 nan 8.290 nan 0.000 0.495 44 K N 0.004 120.450 120.400 0.077 0.000 2.001 44 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 44 K C 2.464 179.131 176.600 0.111 0.000 1.050 44 K CA 2.010 58.352 56.287 0.093 0.000 0.934 44 K CB -0.387 32.148 32.500 0.059 0.000 0.718 44 K HN 0.268 nan 8.250 nan 0.000 0.443 45 T N 0.789 115.367 114.554 0.039 0.000 2.821 45 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 45 T C 1.952 176.661 174.700 0.014 0.000 1.046 45 T CA 1.619 63.696 62.100 -0.038 0.000 1.139 45 T CB -0.314 68.512 68.868 -0.070 0.000 0.871 45 T HN 0.289 nan 8.240 nan 0.000 0.454 46 T N 1.917 116.531 114.554 0.100 0.000 2.652 46 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 46 T C 1.527 176.319 174.700 0.153 0.000 1.039 46 T CA 1.246 63.443 62.100 0.161 0.000 1.153 46 T CB -0.575 68.440 68.868 0.245 0.000 0.863 46 T HN 0.366 nan 8.240 nan 0.000 0.428 47 F N 1.671 121.646 119.950 0.041 0.000 2.091 47 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 47 F C 2.222 178.042 175.800 0.033 0.000 1.103 47 F CA 1.414 59.437 58.000 0.039 0.000 1.228 47 F CB -0.343 38.683 39.000 0.043 0.000 0.984 47 F HN 0.013 nan 8.300 nan 0.000 0.477 48 M N 0.066 119.689 119.600 0.038 0.000 2.159 48 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 48 M C 2.243 178.500 176.300 -0.072 0.000 1.063 48 M CA 1.564 56.815 55.300 -0.082 0.000 1.110 48 M CB -1.162 31.351 32.600 -0.146 0.000 1.374 48 M HN 0.191 nan 8.290 nan 0.000 0.411 49 R N -0.103 120.364 120.500 -0.055 0.000 2.120 49 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 49 R C 2.170 178.479 176.300 0.015 0.000 1.123 49 R CA 1.045 57.165 56.100 0.033 0.000 0.975 49 R CB -0.318 30.011 30.300 0.048 0.000 0.866 49 R HN 0.346 nan 8.270 nan 0.000 0.446 50 I N 0.558 121.099 120.570 -0.049 0.000 2.252 50 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 50 I C 1.955 178.010 176.117 -0.104 0.000 1.102 50 I CA 0.851 62.104 61.300 -0.079 0.000 1.385 50 I CB -0.118 37.823 38.000 -0.098 0.000 1.064 50 I HN 0.105 nan 8.210 nan 0.000 0.414 51 I N 1.042 121.502 120.570 -0.183 0.000 2.315 51 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 51 I C 2.780 178.953 176.117 0.092 0.000 1.117 51 I CA 1.523 62.783 61.300 -0.066 0.000 1.404 51 I CB -1.540 36.350 38.000 -0.183 0.000 1.071 51 I HN 0.158 nan 8.210 nan 0.000 0.419 52 A N -0.008 122.862 122.820 0.084 0.000 1.968 52 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 52 A C 2.005 179.600 177.584 0.018 0.000 1.169 52 A CA 1.507 53.610 52.037 0.111 0.000 0.638 52 A CB -0.612 18.522 19.000 0.223 0.000 0.812 52 A HN 0.569 nan 8.150 nan 0.000 0.446 53 G N -1.765 107.033 108.800 -0.005 0.000 2.148 53 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.203 53 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.203 53 G C 0.596 175.493 174.900 -0.005 0.000 0.993 53 G CA 0.282 45.355 45.100 -0.045 0.000 0.661 53 G HN 0.410 nan 8.290 nan 0.000 0.518 54 L N -0.402 120.846 121.223 0.041 0.000 2.554 54 L HA 0.346 4.686 4.340 -0.000 0.000 0.226 54 L C 0.916 177.818 176.870 0.054 0.000 1.137 54 L CA 0.799 55.677 54.840 0.063 0.000 0.863 54 L CB 0.076 42.208 42.059 0.122 0.000 0.985 54 L HN 0.302 nan 8.230 nan 0.000 0.451 55 D N -1.248 119.173 120.400 0.034 0.000 2.643 55 D HA 0.469 5.109 4.640 -0.000 0.000 0.283 55 D C -1.249 175.047 176.300 -0.007 0.000 1.242 55 D CA -0.248 53.770 54.000 0.031 0.000 0.863 55 D CB 2.581 43.423 40.800 0.070 0.000 1.382 55 D HN -0.225 nan 8.370 nan 0.000 0.444 56 V N -2.084 117.817 119.914 -0.022 0.000 3.102 56 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 56 V C -2.777 173.284 176.094 -0.055 0.000 1.135 56 V CA -2.235 60.038 62.300 -0.045 0.000 1.022 56 V CB 1.577 33.369 31.823 -0.051 0.000 1.056 56 V HN 0.389 nan 8.190 nan 0.000 0.436 57 P HA 0.328 nan 4.420 nan 0.000 0.271 57 P C 0.608 177.867 177.300 -0.067 0.000 1.216 57 P CA 0.177 63.246 63.100 -0.051 0.000 0.776 57 P CB 1.100 32.780 31.700 -0.034 0.000 0.881 58 S N 0.512 116.160 115.700 -0.086 0.000 2.355 58 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 58 S C 0.935 175.501 174.600 -0.056 0.000 1.031 58 S CA 1.521 59.669 58.200 -0.088 0.000 0.993 58 S CB -0.481 62.650 63.200 -0.114 0.000 0.859 58 S HN 0.754 nan 8.310 nan 0.000 0.453 59 T N -1.668 112.861 114.554 -0.041 0.000 2.903 59 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 59 T C -0.117 174.576 174.700 -0.011 0.000 1.093 59 T CA -0.237 61.848 62.100 -0.024 0.000 1.002 59 T CB 1.851 70.709 68.868 -0.017 0.000 1.127 59 T HN 0.738 nan 8.240 nan 0.000 0.488 60 G N 1.310 110.109 108.800 -0.002 0.000 2.541 60 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 60 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 60 G C -1.414 173.484 174.900 -0.003 0.000 1.286 60 G CA -0.665 44.443 45.100 0.014 0.000 0.894 60 G HN 1.007 nan 8.290 nan 0.000 0.575 61 E N -1.210 118.999 120.200 0.015 0.000 2.343 61 E HA 0.693 5.043 4.350 -0.000 0.000 0.270 61 E C -1.119 175.457 176.600 -0.039 0.000 0.895 61 E CA -0.989 55.375 56.400 -0.059 0.000 0.767 61 E CB 2.834 32.494 29.700 -0.067 0.000 1.248 61 E HN 0.693 nan 8.360 nan 0.000 0.440 62 L N 2.118 123.242 121.223 -0.165 0.000 2.381 62 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 62 L C -2.005 174.796 176.870 -0.116 0.000 0.988 62 L CA -0.474 54.347 54.840 -0.032 0.000 0.824 62 L CB 0.854 42.918 42.059 0.007 0.000 1.263 62 L HN 0.508 nan 8.230 nan 0.000 0.410 63 Y N 4.362 124.752 120.300 0.150 0.000 2.446 63 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 63 Y C -0.841 175.260 175.900 0.336 0.000 0.984 63 Y CA -0.473 57.740 58.100 0.188 0.000 1.058 63 Y CB 1.827 40.338 38.460 0.086 0.000 1.220 63 Y HN 0.371 nan 8.280 nan 0.000 0.455 64 F N 3.507 123.528 119.950 0.118 0.000 2.361 64 F HA 0.307 4.834 4.527 -0.000 0.000 0.364 64 F C 0.439 176.281 175.800 0.070 0.000 1.117 64 F CA -0.931 57.108 58.000 0.064 0.000 1.071 64 F CB 0.317 39.332 39.000 0.024 0.000 1.188 64 F HN 0.643 nan 8.300 nan 0.000 0.464 65 D N 1.008 121.475 120.400 0.112 0.000 3.685 65 D HA -0.309 4.331 4.640 -0.000 0.000 0.152 65 D C 0.938 177.298 176.300 0.100 0.000 0.966 65 D CA 1.942 55.986 54.000 0.074 0.000 1.085 65 D CB -0.530 40.314 40.800 0.072 0.000 0.521 65 D HN 0.588 nan 8.370 nan 0.000 0.543 66 D N 1.006 121.463 120.400 0.094 0.000 2.339 66 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 66 D C 0.293 176.716 176.300 0.206 0.000 1.050 66 D CA 0.202 54.258 54.000 0.093 0.000 0.856 66 D CB -0.233 40.592 40.800 0.041 0.000 0.922 66 D HN 0.270 nan 8.370 nan 0.000 0.518 67 R N 0.577 121.214 120.500 0.229 0.000 2.265 67 R HA 0.360 4.700 4.340 -0.000 0.000 0.314 67 R C -0.469 175.947 176.300 0.194 0.000 1.053 67 R CA -1.012 55.201 56.100 0.189 0.000 0.931 67 R CB 1.261 31.630 30.300 0.115 0.000 1.024 67 R HN 0.039 nan 8.270 nan 0.000 0.457 68 L N 5.252 126.511 121.223 0.061 0.000 2.385 68 L HA 0.032 4.372 4.340 -0.000 0.000 0.281 68 L C 0.859 177.605 176.870 -0.206 0.000 1.106 68 L CA 0.267 54.944 54.840 -0.273 0.000 0.856 68 L CB 1.327 43.217 42.059 -0.282 0.000 1.186 68 L HN 0.682 nan 8.230 nan 0.000 0.453 69 V N 2.522 122.297 119.914 -0.232 0.000 3.307 69 V HA 0.720 4.840 4.120 -0.000 0.000 0.253 69 V C 0.649 176.623 176.094 -0.201 0.000 1.149 69 V CA 0.631 62.794 62.300 -0.229 0.000 1.112 69 V CB -0.493 31.106 31.823 -0.372 0.000 0.777 69 V HN 0.916 nan 8.190 nan 0.000 0.464 70 A N -0.430 122.270 122.820 -0.200 0.000 2.605 70 A HA 0.809 5.129 4.320 -0.000 0.000 0.294 70 A C -0.607 176.880 177.584 -0.160 0.000 1.062 70 A CA 0.247 52.193 52.037 -0.152 0.000 0.682 70 A CB 1.547 20.476 19.000 -0.120 0.000 1.278 70 A HN 1.115 nan 8.150 nan 0.000 0.410 71 S N 1.723 117.352 115.700 -0.118 0.000 2.582 71 S HA 0.453 4.923 4.470 -0.000 0.000 0.287 71 S C -0.648 173.912 174.600 -0.067 0.000 1.146 71 S CA -0.307 57.832 58.200 -0.102 0.000 0.941 71 S CB 0.398 63.526 63.200 -0.121 0.000 1.115 71 S HN 1.264 nan 8.310 nan 0.000 0.458 72 N N 3.090 121.759 118.700 -0.052 0.000 2.686 72 N HA -0.216 4.524 4.740 -0.000 0.000 0.261 72 N C 0.994 176.477 175.510 -0.044 0.000 1.001 72 N CA 1.695 54.720 53.050 -0.041 0.000 0.764 72 N CB -1.388 37.081 38.487 -0.030 0.000 0.898 72 N HN 1.791 nan 8.380 nan 0.000 0.544 73 G N -2.800 105.969 108.800 -0.051 0.000 2.199 73 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 73 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 73 G C 0.114 174.987 174.900 -0.045 0.000 0.982 73 G CA 1.049 46.120 45.100 -0.048 0.000 0.632 73 G HN 0.966 nan 8.290 nan 0.000 0.529 74 K N -0.186 120.183 120.400 -0.051 0.000 2.244 74 K HA 0.870 5.190 4.320 -0.000 0.000 0.260 74 K C -0.369 176.193 176.600 -0.064 0.000 0.951 74 K CA -0.504 55.753 56.287 -0.051 0.000 0.826 74 K CB 1.797 34.268 32.500 -0.049 0.000 1.108 74 K HN 1.101 nan 8.250 nan 0.000 0.433 75 L N 3.931 125.119 121.223 -0.058 0.000 2.260 75 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 75 L C 0.685 177.510 176.870 -0.075 0.000 1.057 75 L CA -0.299 54.499 54.840 -0.070 0.000 0.811 75 L CB 0.342 42.367 42.059 -0.057 0.000 1.184 75 L HN 0.821 nan 8.230 nan 0.000 0.429 76 I N 4.224 124.737 120.570 -0.095 0.000 2.729 76 I HA 0.096 4.266 4.170 -0.000 0.000 0.256 76 I C -0.072 175.987 176.117 -0.097 0.000 1.115 76 I CA 0.326 61.572 61.300 -0.090 0.000 1.446 76 I CB 0.221 38.161 38.000 -0.100 0.000 1.176 76 I HN 0.265 nan 8.210 nan 0.000 0.446 77 V N 3.751 123.587 119.914 -0.130 0.000 2.376 77 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 77 V C -2.303 173.698 176.094 -0.156 0.000 1.015 77 V CA -1.640 60.573 62.300 -0.144 0.000 0.834 77 V CB 1.196 32.905 31.823 -0.190 0.000 1.001 77 V HN 0.003 nan 8.190 nan 0.000 0.428 78 P HA 0.279 nan 4.420 nan 0.000 0.274 78 P C -2.339 174.895 177.300 -0.110 0.000 1.256 78 P CA -1.718 61.324 63.100 -0.096 0.000 0.795 78 P CB 0.587 32.248 31.700 -0.065 0.000 1.038 79 P HA -0.200 nan 4.420 nan 0.000 0.216 79 P C 1.492 178.752 177.300 -0.066 0.000 1.153 79 P CA 1.731 64.788 63.100 -0.071 0.000 0.858 79 P CB -0.286 31.396 31.700 -0.031 0.000 0.789 80 E N -0.407 119.759 120.200 -0.056 0.000 2.333 80 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 80 E C 0.344 176.910 176.600 -0.057 0.000 1.007 80 E CA 1.283 57.652 56.400 -0.052 0.000 0.845 80 E CB -0.889 28.782 29.700 -0.048 0.000 0.766 80 E HN 0.271 nan 8.360 nan 0.000 0.507 81 D N 0.466 120.822 120.400 -0.074 0.000 2.363 81 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 81 D C 1.134 177.379 176.300 -0.093 0.000 1.093 81 D CA -0.033 53.922 54.000 -0.074 0.000 0.837 81 D CB 0.202 40.956 40.800 -0.078 0.000 0.948 81 D HN 0.175 nan 8.370 nan 0.000 0.507 82 R N 0.600 121.035 120.500 -0.109 0.000 2.334 82 R HA 0.172 4.512 4.340 -0.000 0.000 0.212 82 R C 0.067 176.383 176.300 0.026 0.000 0.897 82 R CA -0.121 55.895 56.100 -0.139 0.000 1.056 82 R CB 0.447 30.563 30.300 -0.305 0.000 1.046 82 R HN -0.080 nan 8.270 nan 0.000 0.513 83 K N 1.376 121.788 120.400 0.021 0.000 3.239 83 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 83 K C -0.469 176.175 176.600 0.075 0.000 1.049 83 K CA 0.674 56.990 56.287 0.047 0.000 0.769 83 K CB -1.740 30.800 32.500 0.067 0.000 1.305 83 K HN 0.407 nan 8.250 nan 0.000 0.469 84 I N -3.095 117.508 120.570 0.054 0.000 2.740 84 I HA 0.753 4.923 4.170 -0.000 0.000 0.303 84 I C 0.373 176.494 176.117 0.005 0.000 1.044 84 I CA -0.916 60.420 61.300 0.060 0.000 1.064 84 I CB 2.324 40.377 38.000 0.089 0.000 1.249 84 I HN 0.023 nan 8.210 nan 0.000 0.433 85 G N 5.391 114.188 108.800 -0.005 0.000 2.461 85 G HA2 0.724 4.684 3.960 -0.000 0.000 0.323 85 G HA3 0.724 4.684 3.960 -0.000 0.000 0.323 85 G C -1.031 173.817 174.900 -0.086 0.000 1.229 85 G CA -0.853 44.219 45.100 -0.047 0.000 0.941 85 G HN 0.606 nan 8.290 nan 0.000 0.477 86 M N 1.532 121.022 119.600 -0.183 0.000 2.395 86 M HA 0.468 4.948 4.480 -0.000 0.000 0.307 86 M C -0.972 175.130 176.300 -0.331 0.000 1.091 86 M CA -0.872 54.209 55.300 -0.366 0.000 0.919 86 M CB 2.996 35.115 32.600 -0.802 0.000 1.662 86 M HN 0.163 nan 8.290 nan 0.000 0.440 87 V N 4.022 123.799 119.914 -0.228 0.000 2.443 87 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 87 V C -1.109 175.087 176.094 0.171 0.000 1.002 87 V CA -0.537 61.674 62.300 -0.149 0.000 0.840 87 V CB 0.690 32.367 31.823 -0.244 0.000 1.042 87 V HN 0.602 nan 8.190 nan 0.000 0.446 88 F N 1.671 121.669 119.950 0.080 0.000 2.399 88 F HA 0.426 4.953 4.527 -0.000 0.000 0.328 88 F C 1.652 177.610 175.800 0.262 0.000 1.084 88 F CA -1.154 56.921 58.000 0.125 0.000 1.053 88 F CB 1.545 40.612 39.000 0.112 0.000 1.209 88 F HN 0.507 nan 8.300 nan 0.000 0.502 89 Q N 0.615 120.634 119.800 0.365 0.000 2.133 89 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 89 Q C 1.431 177.576 176.000 0.241 0.000 0.991 89 Q CA 2.865 58.844 55.803 0.294 0.000 0.867 89 Q CB -0.034 28.792 28.738 0.146 0.000 0.911 89 Q HN 0.862 nan 8.270 nan 0.000 0.417 90 T N -0.957 113.715 114.554 0.196 0.000 3.160 90 T HA -0.046 4.304 4.350 -0.000 0.000 0.257 90 T C 0.730 175.440 174.700 0.016 0.000 1.147 90 T CA -0.047 62.089 62.100 0.060 0.000 1.064 90 T CB -0.687 68.221 68.868 0.067 0.000 0.949 90 T HN 0.472 nan 8.240 nan 0.000 0.526 91 W N 2.054 123.398 121.300 0.073 0.000 2.477 91 W HA 0.399 5.059 4.660 -0.000 0.000 0.339 91 W C -0.548 175.979 176.519 0.013 0.000 1.195 91 W CA -0.754 56.615 57.345 0.039 0.000 1.324 91 W CB -0.366 29.118 29.460 0.039 0.000 1.170 91 W HN 0.309 nan 8.180 nan 0.000 0.570 92 A N 4.863 127.708 122.820 0.043 0.000 2.606 92 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 92 A C -1.502 176.128 177.584 0.077 0.000 1.082 92 A CA -1.178 50.757 52.037 -0.172 0.000 0.685 92 A CB 1.257 20.117 19.000 -0.233 0.000 1.284 92 A HN 0.680 nan 8.150 nan 0.000 0.408 93 L N 0.433 121.695 121.223 0.064 0.000 2.334 93 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 93 L C -0.898 176.010 176.870 0.063 0.000 1.020 93 L CA -0.844 54.088 54.840 0.153 0.000 0.812 93 L CB 1.088 43.276 42.059 0.216 0.000 1.264 93 L HN 0.727 nan 8.230 nan 0.000 0.439 94 Y N 2.707 122.993 120.300 -0.024 0.000 2.784 94 Y HA 0.029 4.579 4.550 -0.000 0.000 0.355 94 Y C -1.412 174.517 175.900 0.048 0.000 1.198 94 Y CA -1.443 56.635 58.100 -0.037 0.000 1.588 94 Y CB -0.189 38.206 38.460 -0.108 0.000 1.220 94 Y HN 0.432 nan 8.280 nan 0.000 0.517 95 P HA -0.220 nan 4.420 nan 0.000 0.217 95 P C 1.126 178.558 177.300 0.219 0.000 1.148 95 P CA 2.264 65.436 63.100 0.119 0.000 0.834 95 P CB 0.246 31.956 31.700 0.017 0.000 0.783 96 N N -1.240 117.596 118.700 0.228 0.000 2.270 96 N HA 0.154 4.894 4.740 -0.000 0.000 0.198 96 N C 0.411 176.208 175.510 0.478 0.000 1.117 96 N CA 0.040 53.257 53.050 0.277 0.000 0.845 96 N CB -0.271 nan 38.487 nan 0.000 0.980 96 N HN 0.053 nan 8.380 nan 0.000 0.486 97 L N 1.834 123.289 121.223 0.385 0.000 2.329 97 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 97 L C 0.877 177.741 176.870 -0.010 0.000 1.014 97 L CA -0.879 54.073 54.840 0.187 0.000 0.814 97 L CB 1.892 43.997 42.059 0.078 0.000 1.257 97 L HN 0.346 nan 8.230 nan 0.000 0.424 98 T N -0.717 113.640 114.554 -0.329 0.000 2.701 98 T HA 0.171 4.521 4.350 -0.000 0.000 0.303 98 T C 1.326 175.942 174.700 -0.140 0.000 1.030 98 T CA 0.104 61.904 62.100 -0.501 0.000 1.010 98 T CB 1.031 69.624 68.868 -0.459 0.000 1.007 98 T HN 0.663 nan 8.240 nan 0.000 0.532 99 A N 0.453 123.217 122.820 -0.093 0.000 1.908 99 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 99 A C 1.998 179.583 177.584 0.002 0.000 1.181 99 A CA 1.677 53.702 52.037 -0.020 0.000 0.627 99 A CB -1.312 17.670 19.000 -0.030 0.000 0.818 99 A HN 0.897 nan 8.150 nan 0.000 0.445 100 F N 0.915 120.798 119.950 -0.111 0.000 2.095 100 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 100 F C 2.246 178.013 175.800 -0.056 0.000 1.104 100 F CA 2.389 60.338 58.000 -0.085 0.000 1.232 100 F CB -0.236 38.705 39.000 -0.099 0.000 0.987 100 F HN 0.362 nan 8.300 nan 0.000 0.475 101 E N -0.058 120.242 120.200 0.166 0.000 2.110 101 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 101 E C 1.982 178.563 176.600 -0.031 0.000 0.988 101 E CA 1.070 57.519 56.400 0.081 0.000 0.804 101 E CB -0.308 29.446 29.700 0.089 0.000 0.745 101 E HN 0.486 nan 8.360 nan 0.000 0.458 102 N N 0.793 119.473 118.700 -0.034 0.000 2.120 102 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 102 N C 1.919 177.418 175.510 -0.019 0.000 1.024 102 N CA 1.059 54.097 53.050 -0.020 0.000 0.852 102 N CB -0.053 38.459 38.487 0.042 0.000 1.003 102 N HN 0.197 nan 8.380 nan 0.000 0.424 103 I N 0.838 121.353 120.570 -0.092 0.000 2.439 103 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 103 I C 2.189 178.205 176.117 -0.168 0.000 1.139 103 I CA 0.496 61.720 61.300 -0.126 0.000 1.438 103 I CB -0.119 37.775 38.000 -0.176 0.000 1.085 103 I HN 0.028 nan 8.210 nan 0.000 0.427 104 A N 0.258 122.923 122.820 -0.260 0.000 2.072 104 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 104 A C 2.064 179.600 177.584 -0.080 0.000 1.156 104 A CA 0.323 52.212 52.037 -0.246 0.000 0.701 104 A CB -0.673 18.093 19.000 -0.390 0.000 0.816 104 A HN 0.372 nan 8.150 nan 0.000 0.458 105 F N 1.902 121.748 119.950 -0.173 0.000 2.063 105 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 105 F C -0.811 174.922 175.800 -0.110 0.000 1.105 105 F CA 2.454 60.361 58.000 -0.154 0.000 1.215 105 F CB -1.160 37.722 39.000 -0.198 0.000 0.972 105 F HN 0.185 nan 8.300 nan 0.000 0.483 106 P HA -0.117 nan 4.420 nan 0.000 0.228 106 P C 1.359 178.555 177.300 -0.173 0.000 1.151 106 P CA 1.391 64.401 63.100 -0.151 0.000 0.770 106 P CB -0.186 31.491 31.700 -0.038 0.000 0.786 107 L N -1.579 119.549 121.223 -0.159 0.000 2.592 107 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 107 L C 2.181 178.965 176.870 -0.143 0.000 1.127 107 L CA 0.643 55.405 54.840 -0.129 0.000 0.884 107 L CB -1.238 40.760 42.059 -0.101 0.000 1.065 107 L HN 0.073 nan 8.230 nan 0.000 0.457 108 T N -2.397 112.027 114.554 -0.216 0.000 2.665 108 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 108 T C 1.235 175.847 174.700 -0.146 0.000 1.035 108 T CA 1.424 63.404 62.100 -0.200 0.000 1.151 108 T CB -0.282 68.390 68.868 -0.327 0.000 0.862 108 T HN 0.282 nan 8.240 nan 0.000 0.438 109 N N 0.430 119.037 118.700 -0.154 0.000 2.458 109 N HA 0.282 5.022 4.740 -0.000 0.000 0.274 109 N C 0.111 175.570 175.510 -0.085 0.000 1.242 109 N CA -0.149 52.837 53.050 -0.107 0.000 0.904 109 N CB 0.846 39.268 38.487 -0.109 0.000 1.206 109 N HN 0.347 nan 8.380 nan 0.000 0.510 110 M N -0.104 119.449 119.600 -0.079 0.000 2.419 110 M HA 0.163 4.643 4.480 -0.000 0.000 0.252 110 M C 0.159 176.432 176.300 -0.045 0.000 1.143 110 M CA 0.139 55.402 55.300 -0.061 0.000 0.985 110 M CB -0.522 32.040 32.600 -0.063 0.000 1.489 110 M HN 0.065 nan 8.290 nan 0.000 0.484 111 K N 0.367 120.742 120.400 -0.043 0.000 3.117 111 K HA -0.166 4.154 4.320 -0.000 0.000 0.269 111 K C -0.520 176.065 176.600 -0.025 0.000 1.098 111 K CA 0.638 56.907 56.287 -0.031 0.000 0.785 111 K CB -1.824 30.660 32.500 -0.026 0.000 1.242 111 K HN 0.385 nan 8.250 nan 0.000 0.491 112 M N 0.651 120.235 119.600 -0.027 0.000 2.364 112 M HA 0.200 4.680 4.480 -0.000 0.000 0.334 112 M C 0.744 177.038 176.300 -0.011 0.000 1.107 112 M CA -0.617 54.672 55.300 -0.018 0.000 0.988 112 M CB 1.935 34.522 32.600 -0.022 0.000 1.673 112 M HN 0.219 nan 8.290 nan 0.000 0.441 113 S N 1.478 117.177 115.700 -0.002 0.000 2.608 113 S HA 0.210 4.680 4.470 -0.000 0.000 0.261 113 S C 0.943 175.553 174.600 0.016 0.000 1.314 113 S CA -0.541 57.662 58.200 0.005 0.000 0.992 113 S CB 1.033 64.237 63.200 0.007 0.000 0.935 113 S HN 0.872 nan 8.310 nan 0.000 0.564 114 K N 0.619 121.033 120.400 0.023 0.000 2.063 114 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 114 K C 2.556 179.190 176.600 0.057 0.000 1.048 114 K CA 1.863 58.176 56.287 0.044 0.000 0.928 114 K CB -0.896 31.626 32.500 0.037 0.000 0.713 114 K HN 0.850 nan 8.250 nan 0.000 0.442 115 E N 1.235 121.460 120.200 0.040 0.000 2.072 115 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 115 E C 1.681 178.309 176.600 0.046 0.000 0.985 115 E CA 1.520 57.946 56.400 0.044 0.000 0.801 115 E CB -0.531 29.187 29.700 0.029 0.000 0.750 115 E HN 0.620 nan 8.360 nan 0.000 0.452 116 E N -0.227 119.991 120.200 0.031 0.000 2.110 116 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 116 E C 2.249 178.864 176.600 0.024 0.000 0.988 116 E CA 1.071 57.484 56.400 0.022 0.000 0.804 116 E CB -0.226 29.479 29.700 0.009 0.000 0.745 116 E HN 0.580 nan 8.360 nan 0.000 0.458 117 I N 0.796 121.384 120.570 0.029 0.000 2.179 117 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 117 I C 2.730 178.880 176.117 0.055 0.000 1.088 117 I CA 1.120 62.431 61.300 0.018 0.000 1.357 117 I CB -0.170 37.845 38.000 0.024 0.000 1.051 117 I HN 0.005 nan 8.210 nan 0.000 0.409 118 R N 1.482 122.072 120.500 0.151 0.000 2.083 118 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 118 R C 2.234 178.641 176.300 0.178 0.000 1.137 118 R CA 1.729 57.990 56.100 0.269 0.000 0.951 118 R CB -0.106 30.330 30.300 0.227 0.000 0.851 118 R HN 0.244 nan 8.270 nan 0.000 0.434 119 K N -0.397 120.066 120.400 0.104 0.000 2.026 119 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 119 K C 2.267 178.901 176.600 0.057 0.000 1.048 119 K CA 1.513 57.847 56.287 0.078 0.000 0.929 119 K CB -0.211 32.319 32.500 0.049 0.000 0.713 119 K HN 0.028 nan 8.250 nan 0.000 0.439 120 R N 1.508 122.025 120.500 0.028 0.000 2.081 120 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 120 R C 1.972 178.265 176.300 -0.012 0.000 1.131 120 R CA 1.298 57.399 56.100 0.001 0.000 0.960 120 R CB -0.772 29.515 30.300 -0.021 0.000 0.856 120 R HN -0.016 nan 8.270 nan 0.000 0.436 121 V N 1.145 121.034 119.914 -0.042 0.000 2.295 121 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 121 V C 2.095 178.204 176.094 0.025 0.000 1.049 121 V CA 2.283 64.520 62.300 -0.106 0.000 1.024 121 V CB -0.497 31.096 31.823 -0.383 0.000 0.648 121 V HN 0.432 nan 8.190 nan 0.000 0.447 122 E N -0.373 119.909 120.200 0.136 0.000 2.150 122 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 122 E C 2.240 178.957 176.600 0.196 0.000 0.985 122 E CA 1.192 57.748 56.400 0.259 0.000 0.814 122 E CB -0.078 29.816 29.700 0.324 0.000 0.752 122 E HN 0.694 nan 8.360 nan 0.000 0.466 123 E N 0.709 120.967 120.200 0.097 0.000 2.077 123 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 123 E C 2.113 178.738 176.600 0.042 0.000 0.989 123 E CA 1.085 57.515 56.400 0.051 0.000 0.800 123 E CB 0.242 29.958 29.700 0.028 0.000 0.746 123 E HN 0.039 nan 8.360 nan 0.000 0.452 124 V N 1.189 121.123 119.914 0.032 0.000 2.358 124 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 124 V C 2.463 178.579 176.094 0.037 0.000 1.047 124 V CA 1.635 63.946 62.300 0.017 0.000 1.035 124 V CB -0.759 31.057 31.823 -0.011 0.000 0.658 124 V HN 0.404 nan 8.190 nan 0.000 0.452 125 A N 0.021 122.883 122.820 0.069 0.000 1.908 125 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 125 A C 2.307 179.975 177.584 0.140 0.000 1.181 125 A CA 2.067 54.165 52.037 0.100 0.000 0.627 125 A CB -0.438 18.638 19.000 0.127 0.000 0.818 125 A HN 0.552 nan 8.150 nan 0.000 0.445 126 K N -0.537 119.950 120.400 0.145 0.000 2.057 126 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 126 K C 1.823 178.448 176.600 0.043 0.000 1.049 126 K CA 1.422 57.754 56.287 0.075 0.000 0.931 126 K CB -0.353 32.131 32.500 -0.027 0.000 0.714 126 K HN 0.521 nan 8.250 nan 0.000 0.440 127 I N 0.902 121.492 120.570 0.032 0.000 2.163 127 I HA -0.258 3.911 4.170 -0.000 0.000 0.243 127 I C 1.517 177.648 176.117 0.024 0.000 1.085 127 I CA 0.906 62.217 61.300 0.019 0.000 1.347 127 I CB -0.058 37.949 38.000 0.012 0.000 1.044 127 I HN 0.127 nan 8.210 nan 0.000 0.408 128 L N 0.020 121.263 121.223 0.032 0.000 2.612 128 L HA 0.011 4.351 4.340 -0.000 0.000 0.230 128 L C 0.458 177.360 176.870 0.052 0.000 1.140 128 L CA 0.750 55.608 54.840 0.030 0.000 0.896 128 L CB -1.729 40.340 42.059 0.017 0.000 1.065 128 L HN 0.296 nan 8.230 nan 0.000 0.447 129 D N 0.636 121.080 120.400 0.072 0.000 2.708 129 D HA -0.257 4.383 4.640 -0.000 0.000 0.236 129 D C 0.924 177.337 176.300 0.188 0.000 1.146 129 D CA 0.889 54.956 54.000 0.111 0.000 0.662 129 D CB -0.879 39.964 40.800 0.072 0.000 1.059 129 D HN 0.596 nan 8.370 nan 0.000 0.428 130 I N -3.848 116.814 120.570 0.154 0.000 4.050 130 I HA 0.199 4.369 4.170 -0.000 0.000 0.327 130 I C 1.693 177.848 176.117 0.063 0.000 1.473 130 I CA -0.831 60.505 61.300 0.059 0.000 1.124 130 I CB 0.117 38.102 38.000 -0.025 0.000 1.129 130 I HN 0.013 nan 8.210 nan 0.000 0.428 131 H N 3.653 122.801 119.070 0.130 0.000 2.422 131 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 131 H C 1.781 177.174 175.328 0.109 0.000 1.098 131 H CA 2.309 58.421 56.048 0.108 0.000 1.315 131 H CB 0.007 29.831 29.762 0.104 0.000 1.382 131 H HN 0.682 nan 8.280 nan 0.000 0.523 132 H N -0.007 119.087 119.070 0.041 0.000 2.547 132 H HA 0.058 4.614 4.556 -0.000 0.000 0.266 132 H C 1.432 176.680 175.328 -0.134 0.000 0.988 132 H CA 0.944 56.986 56.048 -0.010 0.000 1.147 132 H CB -0.699 29.081 29.762 0.030 0.000 1.365 132 H HN 0.313 nan 8.280 nan 0.000 0.589 133 V N -2.102 117.478 119.914 -0.557 0.000 3.159 133 V HA 0.228 4.348 4.120 -0.000 0.000 0.333 133 V C 1.711 177.593 176.094 -0.353 0.000 1.424 133 V CA -0.336 61.525 62.300 -0.732 0.000 1.125 133 V CB -0.488 30.744 31.823 -0.985 0.000 1.075 133 V HN 0.133 nan 8.190 nan 0.000 0.482 134 L N 0.735 121.834 121.223 -0.206 0.000 2.261 134 L HA -0.048 4.291 4.340 -0.000 0.000 0.216 134 L C 1.886 178.737 176.870 -0.032 0.000 1.114 134 L CA 1.474 56.264 54.840 -0.083 0.000 0.777 134 L CB -0.355 41.664 42.059 -0.067 0.000 0.910 134 L HN 0.489 nan 8.230 nan 0.000 0.440 135 N N -1.913 116.784 118.700 -0.005 0.000 2.270 135 N HA 0.059 4.799 4.740 -0.000 0.000 0.198 135 N C 0.168 175.688 175.510 0.016 0.000 1.117 135 N CA 0.165 53.207 53.050 -0.014 0.000 0.845 135 N CB 0.096 38.576 38.487 -0.012 0.000 0.980 135 N HN 0.449 nan 8.380 nan 0.000 0.486 136 H N -0.599 118.379 119.070 -0.154 0.000 2.505 136 H HA 0.191 4.747 4.556 -0.000 0.000 0.351 136 H C -0.232 174.986 175.328 -0.183 0.000 1.151 136 H CA -0.434 55.561 56.048 -0.089 0.000 1.339 136 H CB 0.853 30.602 29.762 -0.023 0.000 1.483 136 H HN -0.111 nan 8.280 nan 0.000 0.558 137 F N 1.052 121.074 119.950 0.119 0.000 2.377 137 F HA 0.144 4.671 4.527 -0.000 0.000 0.328 137 F C -1.228 174.628 175.800 0.094 0.000 1.094 137 F CA -2.279 55.773 58.000 0.086 0.000 1.093 137 F CB 0.514 39.542 39.000 0.046 0.000 1.214 137 F HN 0.426 nan 8.300 nan 0.000 0.518 138 P HA -0.233 nan 4.420 nan 0.000 0.216 138 P C 1.234 178.626 177.300 0.155 0.000 1.154 138 P CA 2.050 65.258 63.100 0.180 0.000 0.865 138 P CB -0.075 31.721 31.700 0.160 0.000 0.789 139 R N 0.170 120.758 120.500 0.145 0.000 2.285 139 R HA -0.025 4.314 4.340 -0.000 0.000 0.213 139 R C 1.276 177.639 176.300 0.105 0.000 1.068 139 R CA 1.183 57.340 56.100 0.095 0.000 1.004 139 R CB -0.815 29.518 30.300 0.055 0.000 0.873 139 R HN 0.243 nan 8.270 nan 0.000 0.467 140 E N 0.833 121.125 120.200 0.153 0.000 2.474 140 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 140 E C -0.221 176.492 176.600 0.189 0.000 1.039 140 E CA -0.156 56.336 56.400 0.155 0.000 0.881 140 E CB 0.354 30.151 29.700 0.161 0.000 0.970 140 E HN 0.299 nan 8.360 nan 0.000 0.486 141 L N 0.840 122.155 121.223 0.152 0.000 2.330 141 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 141 L C 0.631 177.558 176.870 0.095 0.000 1.013 141 L CA -0.974 53.936 54.840 0.116 0.000 0.816 141 L CB 1.644 43.759 42.059 0.094 0.000 1.287 141 L HN -0.035 nan 8.230 nan 0.000 0.435 142 S N 0.129 115.874 115.700 0.076 0.000 2.596 142 S HA 0.137 4.607 4.470 -0.000 0.000 0.260 142 S C 1.252 175.905 174.600 0.087 0.000 1.336 142 S CA -0.165 58.078 58.200 0.072 0.000 0.993 142 S CB 1.080 64.316 63.200 0.059 0.000 0.923 142 S HN 0.818 nan 8.310 nan 0.000 0.567 143 G N 0.308 109.160 108.800 0.087 0.000 2.450 143 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 143 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 143 G C 1.224 176.199 174.900 0.126 0.000 1.130 143 G CA 0.581 45.750 45.100 0.115 0.000 0.760 143 G HN 0.967 nan 8.290 nan 0.000 0.557 144 G N -0.379 108.473 108.800 0.086 0.000 2.453 144 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 144 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 144 G C 1.718 176.654 174.900 0.060 0.000 1.147 144 G CA 0.685 45.825 45.100 0.068 0.000 0.802 144 G HN 0.490 nan 8.290 nan 0.000 0.535 145 Q N -0.165 119.670 119.800 0.057 0.000 2.119 145 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 145 Q C 2.700 178.733 176.000 0.055 0.000 0.972 145 Q CA 1.069 56.892 55.803 0.034 0.000 0.847 145 Q CB -0.078 28.664 28.738 0.006 0.000 0.903 145 Q HN 0.544 nan 8.270 nan 0.000 0.433 146 Q N -0.229 119.640 119.800 0.114 0.000 2.084 146 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 146 Q C 2.499 178.575 176.000 0.126 0.000 0.978 146 Q CA 1.822 57.742 55.803 0.196 0.000 0.844 146 Q CB -0.304 28.628 28.738 0.323 0.000 0.898 146 Q HN 0.499 nan 8.270 nan 0.000 0.426 147 Q N 1.427 121.277 119.800 0.083 0.000 2.061 147 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 147 Q C 1.865 177.803 176.000 -0.104 0.000 0.984 147 Q CA 1.924 57.686 55.803 -0.068 0.000 0.846 147 Q CB -0.708 28.053 28.738 0.037 0.000 0.902 147 Q HN 0.388 nan 8.270 nan 0.000 0.421 148 R N -0.486 119.996 120.500 -0.030 0.000 2.096 148 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 148 R C 2.403 178.676 176.300 -0.045 0.000 1.127 148 R CA 1.334 57.416 56.100 -0.029 0.000 0.968 148 R CB -0.404 29.895 30.300 -0.001 0.000 0.861 148 R HN 0.426 nan 8.270 nan 0.000 0.440 149 V N 0.626 120.520 119.914 -0.034 0.000 2.453 149 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 149 V C 2.354 178.412 176.094 -0.060 0.000 1.048 149 V CA 1.819 64.104 62.300 -0.026 0.000 1.049 149 V CB -0.551 31.284 31.823 0.020 0.000 0.672 149 V HN 0.396 nan 8.190 nan 0.000 0.457 150 A N -0.452 122.281 122.820 -0.145 0.000 1.933 150 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 150 A C 2.259 179.712 177.584 -0.218 0.000 1.175 150 A CA 1.733 53.610 52.037 -0.267 0.000 0.628 150 A CB -0.492 18.026 19.000 -0.803 0.000 0.814 150 A HN 0.474 nan 8.150 nan 0.000 0.444 151 L N -0.955 120.156 121.223 -0.187 0.000 2.056 151 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 151 L C 3.102 179.925 176.870 -0.079 0.000 1.078 151 L CA 1.049 55.816 54.840 -0.122 0.000 0.749 151 L CB -0.459 41.551 42.059 -0.081 0.000 0.901 151 L HN 0.456 nan 8.230 nan 0.000 0.433 152 A N -0.070 122.711 122.820 -0.064 0.000 1.908 152 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 152 A C 2.365 179.916 177.584 -0.055 0.000 1.181 152 A CA 2.018 54.026 52.037 -0.049 0.000 0.627 152 A CB -0.628 18.347 19.000 -0.042 0.000 0.818 152 A HN 0.400 nan 8.150 nan 0.000 0.445 153 R N -0.447 120.019 120.500 -0.057 0.000 2.081 153 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 153 R C 2.230 178.503 176.300 -0.046 0.000 1.131 153 R CA 1.430 57.505 56.100 -0.042 0.000 0.960 153 R CB -0.409 29.884 30.300 -0.013 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.436 154 A N 0.432 123.212 122.820 -0.067 0.000 2.067 154 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 154 A C 1.827 179.380 177.584 -0.051 0.000 1.158 154 A CA 0.967 52.962 52.037 -0.071 0.000 0.661 154 A CB -0.125 18.816 19.000 -0.098 0.000 0.801 154 A HN 0.368 nan 8.150 nan 0.000 0.452 155 L N -1.297 119.899 121.223 -0.045 0.000 2.693 155 L HA 0.136 4.476 4.340 -0.000 0.000 0.235 155 L C 1.928 178.779 176.870 -0.032 0.000 1.127 155 L CA -0.077 54.744 54.840 -0.032 0.000 0.914 155 L CB 0.483 42.526 42.059 -0.027 0.000 1.193 155 L HN 0.206 nan 8.230 nan 0.000 0.502 156 V N 0.418 120.308 119.914 -0.041 0.000 2.626 156 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 156 V C 1.840 177.909 176.094 -0.042 0.000 1.067 156 V CA 1.778 64.049 62.300 -0.048 0.000 1.081 156 V CB -0.126 31.656 31.823 -0.068 0.000 0.686 156 V HN 0.434 nan 8.190 nan 0.000 0.468 157 K N 0.020 120.397 120.400 -0.037 0.000 2.437 157 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 157 K C 0.346 176.934 176.600 -0.020 0.000 1.024 157 K CA 0.515 56.782 56.287 -0.032 0.000 1.148 157 K CB 0.048 32.527 32.500 -0.035 0.000 0.860 157 K HN 0.435 nan 8.250 nan 0.000 0.515 158 D N 1.467 121.857 120.400 -0.017 0.000 2.828 158 D HA -0.099 4.541 4.640 -0.000 0.000 0.241 158 D C -2.410 173.890 176.300 -0.001 0.000 1.142 158 D CA 0.060 54.054 54.000 -0.008 0.000 0.755 158 D CB -0.112 40.684 40.800 -0.007 0.000 1.014 158 D HN 0.187 nan 8.370 nan 0.000 0.420 159 P HA 0.195 nan 4.420 nan 0.000 0.274 159 P C 0.284 177.597 177.300 0.021 0.000 1.246 159 P CA -0.429 62.679 63.100 0.015 0.000 0.795 159 P CB 1.131 32.839 31.700 0.013 0.000 1.006 160 S N -0.317 115.405 115.700 0.037 0.000 2.517 160 S HA 0.133 4.603 4.470 -0.000 0.000 0.214 160 S C 0.553 175.168 174.600 0.025 0.000 0.991 160 S CA 0.080 58.298 58.200 0.031 0.000 0.906 160 S CB -0.265 62.959 63.200 0.041 0.000 0.789 160 S HN 0.411 nan 8.310 nan 0.000 0.513 161 L N 1.394 122.643 121.223 0.043 0.000 2.436 161 L HA 0.704 5.044 4.340 -0.000 0.000 0.268 161 L C -1.579 175.319 176.870 0.047 0.000 0.974 161 L CA -0.832 54.031 54.840 0.038 0.000 0.826 161 L CB 1.816 43.904 42.059 0.049 0.000 1.291 161 L HN 0.040 nan 8.230 nan 0.000 0.406 162 L N 5.630 126.878 121.223 0.042 0.000 2.313 162 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 162 L C -1.582 175.332 176.870 0.073 0.000 1.013 162 L CA -0.179 54.685 54.840 0.041 0.000 0.816 162 L CB 1.470 43.543 42.059 0.024 0.000 1.236 162 L HN 0.619 nan 8.230 nan 0.000 0.419 163 L N 6.573 127.855 121.223 0.098 0.000 2.313 163 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 163 L C -1.010 175.997 176.870 0.229 0.000 1.013 163 L CA -0.553 54.405 54.840 0.196 0.000 0.816 163 L CB 1.518 43.767 42.059 0.318 0.000 1.236 163 L HN 0.515 nan 8.230 nan 0.000 0.419 164 L N 3.131 124.462 121.223 0.179 0.000 2.372 164 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 164 L C -0.933 175.987 176.870 0.084 0.000 0.988 164 L CA -0.442 54.462 54.840 0.106 0.000 0.833 164 L CB 2.174 44.202 42.059 -0.051 0.000 1.236 164 L HN 0.476 nan 8.230 nan 0.000 0.410 165 D N 4.934 125.408 120.400 0.123 0.000 2.460 165 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 165 D C -0.018 176.284 176.300 0.003 0.000 1.079 165 D CA -0.173 53.818 54.000 -0.015 0.000 0.864 165 D CB 0.702 41.351 40.800 -0.252 0.000 1.048 165 D HN 0.551 nan 8.370 nan 0.000 0.523 166 E N 2.852 123.025 120.200 -0.044 0.000 2.197 166 E HA -0.177 4.172 4.350 -0.000 0.000 0.184 166 E C -1.719 174.851 176.600 -0.051 0.000 1.439 166 E CA 0.117 56.490 56.400 -0.046 0.000 0.688 166 E CB -0.601 29.130 29.700 0.051 0.000 1.090 166 E HN 0.530 nan 8.360 nan 0.000 0.341 167 P HA -0.101 nan 4.420 nan 0.000 0.231 167 P C 0.424 177.645 177.300 -0.132 0.000 1.168 167 P CA 0.870 63.805 63.100 -0.275 0.000 0.779 167 P CB 0.053 31.375 31.700 -0.629 0.000 0.844 168 F N 0.676 120.701 119.950 0.124 0.000 2.986 168 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 168 F C 2.003 177.875 175.800 0.120 0.000 1.210 168 F CA -0.485 57.583 58.000 0.113 0.000 1.346 168 F CB -0.058 38.976 39.000 0.055 0.000 1.007 168 F HN -0.049 nan 8.300 nan 0.000 0.512 169 S N -0.731 115.134 115.700 0.274 0.000 2.441 169 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 169 S C 1.542 176.246 174.600 0.174 0.000 1.043 169 S CA 0.309 58.630 58.200 0.202 0.000 0.948 169 S CB -0.253 63.047 63.200 0.168 0.000 0.810 169 S HN 0.379 nan 8.310 nan 0.000 0.504 170 N N 2.010 120.831 118.700 0.202 0.000 2.512 170 N HA 0.085 4.825 4.740 -0.000 0.000 0.183 170 N C 0.878 176.478 175.510 0.150 0.000 1.073 170 N CA 0.938 54.072 53.050 0.140 0.000 0.911 170 N CB -0.565 37.992 38.487 0.117 0.000 0.964 170 N HN 0.545 nan 8.380 nan 0.000 0.447 171 L N 0.925 122.262 121.223 0.190 0.000 2.399 171 L HA 0.406 4.746 4.340 -0.000 0.000 0.265 171 L C 0.283 177.211 176.870 0.097 0.000 1.089 171 L CA -0.748 54.180 54.840 0.146 0.000 0.802 171 L CB 0.047 42.203 42.059 0.161 0.000 1.180 171 L HN -0.084 nan 8.230 nan 0.000 0.454 172 D N 0.589 121.027 120.400 0.063 0.000 2.348 172 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 172 D C 1.404 177.718 176.300 0.023 0.000 1.110 172 D CA 0.403 54.427 54.000 0.040 0.000 0.967 172 D CB 1.567 42.384 40.800 0.028 0.000 1.139 172 D HN 0.768 nan 8.370 nan 0.000 0.466 173 A N 1.122 123.950 122.820 0.013 0.000 1.917 173 A HA -0.257 4.062 4.320 -0.000 0.000 0.219 173 A C 2.309 179.879 177.584 -0.022 0.000 1.182 173 A CA 3.082 55.116 52.037 -0.004 0.000 0.633 173 A CB -1.000 17.995 19.000 -0.008 0.000 0.819 173 A HN 0.607 nan 8.150 nan 0.000 0.448 174 R N -1.179 119.310 120.500 -0.018 0.000 2.081 174 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 174 R C 1.911 178.190 176.300 -0.036 0.000 1.131 174 R CA 2.077 58.161 56.100 -0.026 0.000 0.960 174 R CB -1.140 nan 30.300 nan 0.000 0.856 174 R HN 0.574 nan 8.270 nan 0.000 0.436 175 M N 0.458 120.042 119.600 -0.026 0.000 2.557 175 M HA 0.117 4.597 4.480 -0.000 0.000 0.259 175 M C 2.062 178.310 176.300 -0.088 0.000 1.086 175 M CA 0.815 56.095 55.300 -0.034 0.000 1.096 175 M CB -0.576 32.026 32.600 0.003 0.000 1.424 175 M HN 0.378 nan 8.290 nan 0.000 0.488 176 R N 0.802 121.241 120.500 -0.101 0.000 2.075 176 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 176 R C 2.223 178.341 176.300 -0.303 0.000 1.126 176 R CA 1.743 57.717 56.100 -0.211 0.000 0.963 176 R CB -0.994 29.236 30.300 -0.116 0.000 0.858 176 R HN 0.596 nan 8.270 nan 0.000 0.435 177 D N 0.438 120.731 120.400 -0.180 0.000 2.104 177 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 177 D C 1.953 178.149 176.300 -0.173 0.000 0.994 177 D CA 1.771 55.677 54.000 -0.158 0.000 0.830 177 D CB -0.545 40.198 40.800 -0.095 0.000 0.959 177 D HN 0.162 nan 8.370 nan 0.000 0.452 178 S N -0.021 115.594 115.700 -0.142 0.000 2.359 178 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 178 S C 2.690 177.197 174.600 -0.155 0.000 1.035 178 S CA 1.524 59.656 58.200 -0.113 0.000 1.018 178 S CB -0.447 62.710 63.200 -0.072 0.000 0.876 178 S HN 0.816 nan 8.310 nan 0.000 0.448 179 A N 1.628 124.299 122.820 -0.250 0.000 1.933 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 179 A C 2.164 179.495 177.584 -0.421 0.000 1.175 179 A CA 1.455 53.302 52.037 -0.317 0.000 0.628 179 A CB -0.452 18.281 19.000 -0.445 0.000 0.814 179 A HN 0.431 nan 8.150 nan 0.000 0.444 180 R N -0.567 119.573 120.500 -0.600 0.000 2.066 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 180 R C 2.534 178.774 176.300 -0.100 0.000 1.131 180 R CA 1.203 57.096 56.100 -0.344 0.000 0.955 180 R CB -0.496 29.633 30.300 -0.284 0.000 0.851 180 R HN 0.494 nan 8.270 nan 0.000 0.432 181 A N 1.286 124.041 122.820 -0.107 0.000 1.908 181 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 181 A C 2.100 179.669 177.584 -0.025 0.000 1.181 181 A CA 1.309 53.315 52.037 -0.051 0.000 0.627 181 A CB -0.550 18.418 19.000 -0.053 0.000 0.818 181 A HN 0.265 nan 8.150 nan 0.000 0.445 182 L N -0.137 121.068 121.223 -0.030 0.000 2.046 182 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 182 L C 2.368 179.253 176.870 0.025 0.000 1.077 182 L CA 1.873 56.712 54.840 -0.002 0.000 0.747 182 L CB -0.500 41.557 42.059 -0.002 0.000 0.896 182 L HN 0.146 nan 8.230 nan 0.000 0.432 183 V N -0.181 119.769 119.914 0.060 0.000 2.287 183 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 183 V C 2.682 178.813 176.094 0.061 0.000 1.053 183 V CA 2.230 64.587 62.300 0.095 0.000 1.027 183 V CB -0.656 31.289 31.823 0.204 0.000 0.646 183 V HN 0.492 nan 8.190 nan 0.000 0.447 184 K N -0.162 120.267 120.400 0.049 0.000 2.026 184 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 184 K C 2.300 178.911 176.600 0.019 0.000 1.048 184 K CA 1.992 58.298 56.287 0.031 0.000 0.929 184 K CB -0.193 32.318 32.500 0.018 0.000 0.713 184 K HN 0.616 nan 8.250 nan 0.000 0.439 185 E N 0.054 120.261 120.200 0.013 0.000 2.051 185 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 185 E C 1.812 178.418 176.600 0.010 0.000 0.991 185 E CA 1.397 57.802 56.400 0.007 0.000 0.799 185 E CB 0.086 29.787 29.700 0.002 0.000 0.748 185 E HN 0.108 nan 8.360 nan 0.000 0.449 186 V N 1.722 121.644 119.914 0.014 0.000 2.407 186 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 186 V C 2.639 178.741 176.094 0.013 0.000 1.055 186 V CA 1.899 64.206 62.300 0.012 0.000 1.049 186 V CB -0.514 31.317 31.823 0.012 0.000 0.662 186 V HN 0.385 nan 8.190 nan 0.000 0.455 187 Q N 0.175 119.987 119.800 0.019 0.000 2.084 187 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 187 Q C 2.383 178.392 176.000 0.014 0.000 0.978 187 Q CA 2.254 58.069 55.803 0.020 0.000 0.844 187 Q CB -0.220 28.535 28.738 0.029 0.000 0.898 187 Q HN 0.640 nan 8.270 nan 0.000 0.426 188 S N 0.577 116.284 115.700 0.012 0.000 2.383 188 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 188 S C 1.895 176.498 174.600 0.005 0.000 1.026 188 S CA 1.248 59.452 58.200 0.007 0.000 0.981 188 S CB -0.228 62.975 63.200 0.005 0.000 0.818 188 S HN 0.388 nan 8.310 nan 0.000 0.472 189 R N 0.838 121.341 120.500 0.005 0.000 2.081 189 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 189 R C 1.852 178.154 176.300 0.003 0.000 1.131 189 R CA 1.176 57.277 56.100 0.003 0.000 0.960 189 R CB -0.187 30.115 30.300 0.002 0.000 0.856 189 R HN 0.354 nan 8.270 nan 0.000 0.436 190 L N -1.217 120.008 121.223 0.004 0.000 2.416 190 L HA 0.253 4.593 4.340 -0.000 0.000 0.216 190 L C 1.324 178.196 176.870 0.005 0.000 1.098 190 L CA 0.513 55.355 54.840 0.004 0.000 0.840 190 L CB 0.216 42.278 42.059 0.004 0.000 0.981 190 L HN 0.595 nan 8.230 nan 0.000 0.462 191 G N 1.088 109.892 108.800 0.006 0.000 2.153 191 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 191 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 191 G C 0.430 175.334 174.900 0.007 0.000 0.994 191 G CA 0.317 45.421 45.100 0.006 0.000 0.698 191 G HN 0.262 nan 8.290 nan 0.000 0.521 192 V N -1.603 118.317 119.914 0.009 0.000 2.963 192 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 192 V C 0.953 177.054 176.094 0.011 0.000 1.077 192 V CA 0.236 62.542 62.300 0.010 0.000 1.124 192 V CB 0.841 32.672 31.823 0.013 0.000 0.987 192 V HN 0.363 nan 8.190 nan 0.000 0.487 193 T N 5.340 119.896 114.554 0.003 0.000 2.919 193 T HA 0.465 4.815 4.350 -0.000 0.000 0.302 193 T C -0.291 174.424 174.700 0.024 0.000 1.031 193 T CA 0.102 62.204 62.100 0.003 0.000 1.127 193 T CB 0.587 69.432 68.868 -0.037 0.000 0.952 193 T HN 0.825 nan 8.240 nan 0.000 0.540 194 L N 3.941 125.195 121.223 0.051 0.000 2.409 194 L HA 0.714 5.054 4.340 -0.000 0.000 0.272 194 L C -1.694 175.248 176.870 0.121 0.000 0.980 194 L CA -1.098 53.786 54.840 0.073 0.000 0.826 194 L CB 1.553 43.651 42.059 0.066 0.000 1.268 194 L HN 0.472 nan 8.230 nan 0.000 0.407 195 L N 6.150 127.453 121.223 0.133 0.000 2.325 195 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 195 L C -1.518 175.450 176.870 0.163 0.000 1.004 195 L CA -0.363 54.595 54.840 0.198 0.000 0.823 195 L CB 1.836 44.025 42.059 0.218 0.000 1.236 195 L HN 0.421 nan 8.230 nan 0.000 0.415 196 V N 6.706 126.710 119.914 0.150 0.000 2.588 196 V HA 0.807 4.927 4.120 -0.000 0.000 0.304 196 V C -1.181 174.964 176.094 0.085 0.000 1.042 196 V CA -0.265 62.088 62.300 0.087 0.000 0.877 196 V CB 2.250 34.102 31.823 0.049 0.000 0.996 196 V HN 0.769 nan 8.190 nan 0.000 0.425 197 V N 3.740 123.691 119.914 0.062 0.000 2.680 197 V HA 1.024 5.144 4.120 -0.000 0.000 0.309 197 V C -0.444 175.658 176.094 0.014 0.000 1.052 197 V CA -0.015 62.317 62.300 0.054 0.000 0.908 197 V CB 1.539 33.412 31.823 0.084 0.000 1.001 197 V HN 1.182 nan 8.190 nan 0.000 0.431 198 S N 0.889 116.596 115.700 0.012 0.000 2.587 198 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 198 S C 0.030 174.632 174.600 0.004 0.000 1.154 198 S CA 0.025 58.209 58.200 -0.026 0.000 0.824 198 S CB 1.610 64.763 63.200 -0.078 0.000 1.118 198 S HN 1.282 nan 8.310 nan 0.000 0.462 199 H N 0.542 119.633 119.070 0.035 0.000 2.622 199 H HA 0.302 4.858 4.556 -0.000 0.000 0.269 199 H C -0.412 174.937 175.328 0.035 0.000 0.977 199 H CA -0.152 55.914 56.048 0.029 0.000 1.179 199 H CB 0.154 29.929 29.762 0.023 0.000 1.458 199 H HN 0.402 nan 8.280 nan 0.000 0.531 200 D N 2.356 122.521 120.400 -0.391 0.000 2.329 200 D HA 0.170 4.810 4.640 -0.000 0.000 0.232 200 D C -1.826 174.434 176.300 -0.066 0.000 1.088 200 D CA -2.489 51.379 54.000 -0.221 0.000 0.835 200 D CB 2.286 42.903 40.800 -0.305 0.000 1.078 200 D HN 0.025 nan 8.370 nan 0.000 0.495 201 P HA -0.041 nan 4.420 nan 0.000 0.220 201 P C 0.957 178.231 177.300 -0.044 0.000 1.148 201 P CA 0.819 63.898 63.100 -0.035 0.000 0.803 201 P CB 0.272 31.882 31.700 -0.149 0.000 0.782 202 A N 0.215 122.999 122.820 -0.061 0.000 1.902 202 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 202 A C 1.936 179.557 177.584 0.063 0.000 1.181 202 A CA 2.042 54.062 52.037 -0.029 0.000 0.623 202 A CB -1.363 17.614 19.000 -0.037 0.000 0.818 202 A HN 0.084 nan 8.150 nan 0.000 0.443 203 D N 0.011 120.461 120.400 0.083 0.000 2.117 203 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 203 D C 1.855 178.250 176.300 0.158 0.000 0.982 203 D CA 0.890 54.989 54.000 0.164 0.000 0.828 203 D CB -0.242 40.664 40.800 0.176 0.000 0.967 203 D HN 0.333 nan 8.370 nan 0.000 0.464 204 I N 0.196 120.858 120.570 0.153 0.000 2.202 204 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 204 I C 2.103 178.335 176.117 0.192 0.000 1.091 204 I CA 0.906 62.302 61.300 0.159 0.000 1.368 204 I CB -1.064 37.049 38.000 0.188 0.000 1.058 204 I HN -0.065 nan 8.210 nan 0.000 0.410 205 F N 1.299 121.234 119.950 -0.025 0.000 2.365 205 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 205 F C 2.505 178.285 175.800 -0.034 0.000 1.090 205 F CA 0.896 58.872 58.000 -0.041 0.000 1.408 205 F CB -0.922 38.044 39.000 -0.058 0.000 1.060 205 F HN 0.024 nan 8.300 nan 0.000 0.534 206 A N -0.410 122.503 122.820 0.155 0.000 1.930 206 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 206 A C 2.109 179.722 177.584 0.049 0.000 1.176 206 A CA 1.354 53.437 52.037 0.076 0.000 0.632 206 A CB -0.498 18.533 19.000 0.053 0.000 0.819 206 A HN 0.359 nan 8.150 nan 0.000 0.445 207 I N -1.525 119.083 120.570 0.062 0.000 3.883 207 I HA 0.212 4.382 4.170 -0.000 0.000 0.305 207 I C 1.158 177.281 176.117 0.009 0.000 1.247 207 I CA 0.288 61.618 61.300 0.051 0.000 1.350 207 I CB 0.138 38.199 38.000 0.101 0.000 1.194 207 I HN 0.201 nan 8.210 nan 0.000 0.441 208 A N 1.085 123.889 122.820 -0.027 0.000 2.331 208 A HA 0.233 4.552 4.320 -0.000 0.000 0.283 208 A C 0.204 177.711 177.584 -0.128 0.000 1.142 208 A CA -0.275 51.712 52.037 -0.083 0.000 0.812 208 A CB 0.380 19.294 19.000 -0.142 0.000 1.074 208 A HN 0.129 nan 8.150 nan 0.000 0.497 209 D N 0.239 120.578 120.400 -0.102 0.000 2.301 209 D HA 0.084 4.724 4.640 -0.000 0.000 0.206 209 D C 0.635 176.856 176.300 -0.133 0.000 0.979 209 D CA 0.947 54.887 54.000 -0.100 0.000 0.874 209 D CB 0.367 41.141 40.800 -0.042 0.000 0.968 209 D HN 0.588 nan 8.370 nan 0.000 0.510 210 R N 0.353 120.749 120.500 -0.173 0.000 2.673 210 R HA 0.504 4.844 4.340 -0.000 0.000 0.281 210 R C -1.785 174.158 176.300 -0.593 0.000 0.991 210 R CA -0.614 55.341 56.100 -0.242 0.000 0.896 210 R CB 2.638 32.915 30.300 -0.037 0.000 1.201 210 R HN -0.133 nan 8.270 nan 0.000 0.457 211 V N 2.487 122.075 119.914 -0.543 0.000 2.841 211 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 211 V C -0.935 174.894 176.094 -0.443 0.000 1.090 211 V CA -0.295 61.629 62.300 -0.626 0.000 0.930 211 V CB 1.991 33.619 31.823 -0.324 0.000 1.014 211 V HN 0.864 nan 8.190 nan 0.000 0.425 212 G N 4.189 112.748 108.800 -0.402 0.000 2.415 212 G HA2 0.606 4.566 3.960 -0.000 0.000 0.327 212 G HA3 0.606 4.566 3.960 -0.000 0.000 0.327 212 G C -1.209 173.654 174.900 -0.062 0.000 1.182 212 G CA -0.558 44.495 45.100 -0.080 0.000 0.924 212 G HN 0.963 nan 8.290 nan 0.000 0.470 213 V N 3.039 122.936 119.914 -0.027 0.000 2.347 213 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 213 V C -0.347 175.734 176.094 -0.021 0.000 1.021 213 V CA -0.702 61.588 62.300 -0.016 0.000 0.847 213 V CB 1.176 32.999 31.823 0.000 0.000 0.990 213 V HN 0.606 nan 8.190 nan 0.000 0.444 214 L N 6.999 128.206 121.223 -0.026 0.000 2.287 214 L HA 0.704 5.044 4.340 -0.000 0.000 0.287 214 L C -0.516 176.348 176.870 -0.011 0.000 1.022 214 L CA 0.134 54.955 54.840 -0.031 0.000 0.814 214 L CB 1.669 43.695 42.059 -0.055 0.000 1.217 214 L HN 0.445 nan 8.230 nan 0.000 0.420 215 V N 5.422 125.330 119.914 -0.010 0.000 2.525 215 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 215 V C -0.063 176.031 176.094 0.000 0.000 1.034 215 V CA -1.120 61.177 62.300 -0.005 0.000 0.863 215 V CB 1.465 33.280 31.823 -0.013 0.000 0.999 215 V HN 0.732 nan 8.190 nan 0.000 0.423 216 K N 3.907 124.312 120.400 0.007 0.000 3.311 216 K HA -0.258 4.062 4.320 -0.000 0.000 0.270 216 K C 1.178 177.791 176.600 0.021 0.000 0.927 216 K CA 0.738 57.035 56.287 0.015 0.000 0.706 216 K CB -1.363 31.143 32.500 0.010 0.000 1.418 216 K HN 1.577 nan 8.250 nan 0.000 0.459 217 G N -0.444 108.371 108.800 0.026 0.000 2.212 217 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.266 217 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.266 217 G C -0.023 174.887 174.900 0.016 0.000 0.978 217 G CA 0.820 45.939 45.100 0.032 0.000 0.632 217 G HN 0.372 nan 8.290 nan 0.000 0.537 218 K N -0.131 120.272 120.400 0.004 0.000 2.206 218 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 218 K C -0.575 176.017 176.600 -0.014 0.000 0.967 218 K CA -1.036 55.250 56.287 -0.002 0.000 0.844 218 K CB 1.831 34.331 32.500 0.001 0.000 1.099 218 K HN 0.039 nan 8.250 nan 0.000 0.441 219 L N 5.378 126.590 121.223 -0.018 0.000 2.363 219 L HA 0.031 4.371 4.340 -0.000 0.000 0.286 219 L C 0.812 177.679 176.870 -0.005 0.000 1.106 219 L CA 0.311 55.139 54.840 -0.021 0.000 0.859 219 L CB 0.817 42.862 42.059 -0.023 0.000 1.223 219 L HN 0.593 nan 8.230 nan 0.000 0.446 220 V N 1.628 121.538 119.914 -0.006 0.000 3.235 220 V HA 0.222 4.342 4.120 -0.000 0.000 0.259 220 V C 0.504 176.601 176.094 0.005 0.000 1.133 220 V CA 0.400 62.698 62.300 -0.003 0.000 1.128 220 V CB -0.568 31.247 31.823 -0.013 0.000 0.757 220 V HN 0.844 nan 8.190 nan 0.000 0.469 221 Q N -0.659 119.146 119.800 0.009 0.000 2.479 221 Q HA 0.649 4.989 4.340 -0.000 0.000 0.276 221 Q C -2.343 173.669 176.000 0.019 0.000 0.989 221 Q CA -0.460 55.352 55.803 0.016 0.000 0.864 221 Q CB 2.953 31.700 28.738 0.016 0.000 1.444 221 Q HN 0.126 nan 8.270 nan 0.000 0.388 222 V N 1.760 121.690 119.914 0.027 0.000 2.733 222 V HA 0.974 5.094 4.120 -0.000 0.000 0.306 222 V C -0.072 176.031 176.094 0.015 0.000 1.084 222 V CA 0.256 62.576 62.300 0.033 0.000 0.905 222 V CB 1.702 33.587 31.823 0.103 0.000 1.010 222 V HN 0.972 nan 8.190 nan 0.000 0.424 223 G N 3.445 112.229 108.800 -0.026 0.000 2.340 223 G HA2 0.357 4.317 3.960 -0.000 0.000 0.299 223 G HA3 0.357 4.317 3.960 -0.000 0.000 0.299 223 G C -1.633 173.213 174.900 -0.089 0.000 1.291 223 G CA -1.001 44.080 45.100 -0.032 0.000 0.841 223 G HN 0.555 nan 8.290 nan 0.000 0.500 224 K N 0.824 121.172 120.400 -0.085 0.000 2.258 224 K HA 0.274 4.593 4.320 -0.000 0.000 0.264 224 K C -1.660 174.822 176.600 -0.197 0.000 1.007 224 K CA -1.291 54.911 56.287 -0.143 0.000 0.941 224 K CB 1.496 33.930 32.500 -0.109 0.000 0.966 224 K HN 0.037 nan 8.250 nan 0.000 0.480 225 P HA -0.283 nan 4.420 nan 0.000 0.215 225 P C 1.124 178.228 177.300 -0.327 0.000 1.163 225 P CA 1.464 64.154 63.100 -0.683 0.000 0.894 225 P CB 0.178 31.050 31.700 -1.380 0.000 0.791 226 E N -0.592 119.480 120.200 -0.213 0.000 2.118 226 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 226 E C 1.784 178.445 176.600 0.101 0.000 0.992 226 E CA 1.239 57.650 56.400 0.019 0.000 0.804 226 E CB -0.478 29.213 29.700 -0.014 0.000 0.741 226 E HN 0.194 nan 8.360 nan 0.000 0.458 227 D N 0.235 120.651 120.400 0.027 0.000 2.117 227 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 227 D C 2.171 178.518 176.300 0.079 0.000 0.987 227 D CA 1.065 55.091 54.000 0.043 0.000 0.829 227 D CB 0.011 40.815 40.800 0.007 0.000 0.961 227 D HN 0.286 nan 8.370 nan 0.000 0.460 228 L N -0.278 120.997 121.223 0.086 0.000 2.093 228 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 228 L C 2.539 179.526 176.870 0.195 0.000 1.085 228 L CA 0.814 55.727 54.840 0.121 0.000 0.755 228 L CB -0.570 41.560 42.059 0.119 0.000 0.904 228 L HN 0.062 nan 8.230 nan 0.000 0.435 229 Y N 1.072 121.466 120.300 0.156 0.000 2.163 229 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 229 Y C 2.233 178.199 175.900 0.109 0.000 1.136 229 Y CA 1.826 60.035 58.100 0.180 0.000 1.147 229 Y CB 0.015 38.638 38.460 0.272 0.000 0.987 229 Y HN 0.185 nan 8.280 nan 0.000 0.509 230 D N -0.976 119.537 120.400 0.188 0.000 2.271 230 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 230 D C -0.030 176.292 176.300 0.036 0.000 0.967 230 D CA 0.767 54.816 54.000 0.082 0.000 0.867 230 D CB -0.027 40.845 40.800 0.119 0.000 0.960 230 D HN 0.319 nan 8.370 nan 0.000 0.509 231 N N 1.413 120.149 118.700 0.059 0.000 2.757 231 N HA 0.207 4.947 4.740 -0.000 0.000 0.296 231 N C -2.717 172.844 175.510 0.085 0.000 1.874 231 N CA -0.901 52.181 53.050 0.055 0.000 0.885 231 N CB 1.839 40.350 38.487 0.041 0.000 1.242 231 N HN 0.048 nan 8.380 nan 0.000 0.488 232 P HA 0.092 nan 4.420 nan 0.000 0.271 232 P C 1.317 178.729 177.300 0.186 0.000 1.216 232 P CA -0.317 62.854 63.100 0.118 0.000 0.776 232 P CB 1.452 33.212 31.700 0.100 0.000 0.881 233 V N 0.563 120.535 119.914 0.096 0.000 2.809 233 V HA -0.056 4.064 4.120 -0.000 0.000 0.256 233 V C 1.169 177.276 176.094 0.023 0.000 1.080 233 V CA 1.824 64.184 62.300 0.100 0.000 1.102 233 V CB -0.937 30.908 31.823 0.037 0.000 0.705 233 V HN 0.811 nan 8.190 nan 0.000 0.475 234 S N -1.777 113.775 115.700 -0.246 0.000 2.625 234 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 234 S C 0.088 174.086 174.600 -1.004 0.000 1.161 234 S CA -0.431 57.309 58.200 -0.767 0.000 0.820 234 S CB 1.889 64.863 63.200 -0.377 0.000 1.137 234 S HN -0.103 nan 8.310 nan 0.000 0.470 235 I N 1.338 121.202 120.570 -1.176 0.000 2.493 235 I HA -0.031 4.139 4.170 -0.000 0.000 0.254 235 I C 2.506 178.459 176.117 -0.274 0.000 1.160 235 I CA 1.506 62.444 61.300 -0.602 0.000 1.445 235 I CB -0.475 37.311 38.000 -0.357 0.000 1.086 235 I HN 0.875 nan 8.210 nan 0.000 0.433 236 Q N -0.374 119.278 119.800 -0.247 0.000 2.046 236 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 236 Q C 2.254 178.198 176.000 -0.094 0.000 0.975 236 Q CA 1.979 57.704 55.803 -0.130 0.000 0.836 236 Q CB 0.033 28.708 28.738 -0.105 0.000 0.896 236 Q HN 0.411 nan 8.270 nan 0.000 0.428 237 V N 1.120 120.968 119.914 -0.110 0.000 2.295 237 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 237 V C 2.412 178.487 176.094 -0.032 0.000 1.049 237 V CA 1.826 64.095 62.300 -0.051 0.000 1.024 237 V CB -1.157 30.641 31.823 -0.042 0.000 0.648 237 V HN 0.504 nan 8.190 nan 0.000 0.447 238 A N 0.854 123.638 122.820 -0.061 0.000 1.903 238 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 238 A C 2.523 180.083 177.584 -0.040 0.000 1.191 238 A CA 2.916 54.929 52.037 -0.040 0.000 0.638 238 A CB -0.881 18.113 19.000 -0.011 0.000 0.823 238 A HN 0.728 nan 8.150 nan 0.000 0.451 239 S N -0.616 115.063 115.700 -0.034 0.000 2.436 239 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 239 S C 1.836 176.444 174.600 0.013 0.000 1.014 239 S CA 1.016 59.213 58.200 -0.005 0.000 0.950 239 S CB -0.543 62.655 63.200 -0.002 0.000 0.784 239 S HN 0.438 nan 8.310 nan 0.000 0.504 240 L N 0.286 121.514 121.223 0.008 0.000 2.093 240 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 240 L C 2.449 179.344 176.870 0.042 0.000 1.085 240 L CA 1.238 56.094 54.840 0.027 0.000 0.755 240 L CB -0.319 41.754 42.059 0.024 0.000 0.904 240 L HN 0.348 nan 8.230 nan 0.000 0.435 241 I N -0.873 119.730 120.570 0.055 0.000 3.578 241 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 241 I C 0.693 176.849 176.117 0.065 0.000 1.280 241 I CA 0.205 61.558 61.300 0.088 0.000 1.347 241 I CB 0.214 38.348 38.000 0.224 0.000 1.051 241 I HN 0.124 nan 8.210 nan 0.000 0.460 242 G N -0.232 108.602 108.800 0.057 0.000 2.338 242 G HA2 0.126 4.086 3.960 -0.000 0.000 0.295 242 G HA3 0.126 4.086 3.960 -0.000 0.000 0.295 242 G C -1.428 173.516 174.900 0.075 0.000 1.461 242 G CA -0.831 44.330 45.100 0.102 0.000 0.817 242 G HN 0.014 nan 8.290 nan 0.000 0.556 243 E N -0.536 119.742 120.200 0.131 0.000 2.414 243 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 243 E C -0.563 176.093 176.600 0.093 0.000 1.000 243 E CA 0.429 56.934 56.400 0.176 0.000 0.914 243 E CB 1.307 31.189 29.700 0.302 0.000 0.948 243 E HN 0.451 nan 8.360 nan 0.000 0.444 244 I N 2.690 123.306 120.570 0.076 0.000 2.785 244 I HA 0.133 4.303 4.170 -0.000 0.000 0.293 244 I C -1.381 174.692 176.117 -0.072 0.000 1.446 244 I CA -0.731 60.543 61.300 -0.043 0.000 1.028 244 I CB 1.886 39.855 38.000 -0.052 0.000 1.349 244 I HN 0.398 nan 8.210 nan 0.000 0.438 245 N N 5.901 124.481 118.700 -0.199 0.000 2.458 245 N HA 0.250 4.990 4.740 -0.000 0.000 0.270 245 N C -1.247 174.214 175.510 -0.082 0.000 1.102 245 N CA -0.120 52.825 53.050 -0.175 0.000 0.967 245 N CB 1.190 39.520 38.487 -0.262 0.000 1.078 245 N HN 0.525 nan 8.380 nan 0.000 0.471 246 E N 2.393 122.576 120.200 -0.027 0.000 2.129 246 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 246 E C -0.742 175.848 176.600 -0.017 0.000 0.900 246 E CA -0.705 55.685 56.400 -0.016 0.000 0.755 246 E CB 1.184 30.888 29.700 0.007 0.000 1.117 246 E HN 0.238 nan 8.360 nan 0.000 0.410 247 L N 1.603 122.800 121.223 -0.043 0.000 2.401 247 L HA 0.505 4.845 4.340 -0.000 0.000 0.266 247 L C -0.105 176.748 176.870 -0.028 0.000 0.991 247 L CA -0.859 53.963 54.840 -0.030 0.000 0.818 247 L CB 1.168 43.205 42.059 -0.037 0.000 1.321 247 L HN 0.576 nan 8.230 nan 0.000 0.413 248 E N 0.183 120.384 120.200 0.001 0.000 2.191 248 E HA 0.762 5.112 4.350 -0.000 0.000 0.274 248 E C -0.612 176.001 176.600 0.021 0.000 0.948 248 E CA -0.433 55.973 56.400 0.009 0.000 0.802 248 E CB 2.193 31.902 29.700 0.016 0.000 1.137 248 E HN 0.868 nan 8.360 nan 0.000 0.397 249 G N 1.023 109.837 108.800 0.023 0.000 2.749 249 G HA2 0.600 4.560 3.960 -0.000 0.000 0.300 249 G HA3 0.600 4.560 3.960 -0.000 0.000 0.300 249 G C -1.494 173.425 174.900 0.032 0.000 1.352 249 G CA -0.318 44.805 45.100 0.039 0.000 0.789 249 G HN 0.603 nan 8.290 nan 0.000 0.509 250 K N -0.411 120.010 120.400 0.036 0.000 2.164 250 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 250 K C -0.372 176.245 176.600 0.029 0.000 0.951 250 K CA -0.656 55.647 56.287 0.027 0.000 0.844 250 K CB 1.676 34.190 32.500 0.023 0.000 1.099 250 K HN 0.995 nan 8.250 nan 0.000 0.435 251 V N 2.987 122.914 119.914 0.021 0.000 2.432 251 V HA 0.513 4.633 4.120 -0.000 0.000 0.271 251 V C 0.880 176.983 176.094 0.016 0.000 1.046 251 V CA 0.052 62.363 62.300 0.019 0.000 0.945 251 V CB 0.642 32.473 31.823 0.012 0.000 0.992 251 V HN 1.106 nan 8.190 nan 0.000 0.471 252 T N 0.763 115.327 114.554 0.017 0.000 2.858 252 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 252 T C 1.054 175.759 174.700 0.009 0.000 1.052 252 T CA -0.011 62.095 62.100 0.011 0.000 1.009 252 T CB 1.420 70.294 68.868 0.010 0.000 1.241 252 T HN 0.530 nan 8.240 nan 0.000 0.542 253 N N -0.852 117.851 118.700 0.005 0.000 2.520 253 N HA 0.155 4.895 4.740 -0.000 0.000 0.185 253 N C 1.644 177.156 175.510 0.003 0.000 1.068 253 N CA 1.527 54.579 53.050 0.003 0.000 0.911 253 N CB -0.906 37.581 38.487 0.001 0.000 0.961 253 N HN 0.977 nan 8.380 nan 0.000 0.446 254 E N -1.240 118.962 120.200 0.003 0.000 2.511 254 E HA 0.529 4.879 4.350 -0.000 0.000 0.209 254 E C 1.079 177.684 176.600 0.008 0.000 0.986 254 E CA 0.623 57.024 56.400 0.001 0.000 0.974 254 E CB -0.119 nan 29.700 nan 0.000 1.030 254 E HN 1.388 nan 8.360 nan 0.000 0.490 255 G N -1.365 107.446 108.800 0.018 0.000 2.340 255 G HA2 0.241 4.201 3.960 -0.000 0.000 0.282 255 G HA3 0.241 4.201 3.960 -0.000 0.000 0.282 255 G C -1.046 173.886 174.900 0.053 0.000 1.312 255 G CA -0.206 44.916 45.100 0.037 0.000 0.942 255 G HN 0.658 nan 8.290 nan 0.000 0.495 256 V N 0.524 120.497 119.914 0.097 0.000 2.406 256 V HA 0.513 4.633 4.120 -0.000 0.000 0.272 256 V C 0.559 176.749 176.094 0.160 0.000 1.043 256 V CA -0.537 61.831 62.300 0.114 0.000 0.915 256 V CB 1.042 32.928 31.823 0.106 0.000 0.988 256 V HN 0.713 nan 8.190 nan 0.000 0.466 257 V N 6.908 126.881 119.914 0.098 0.000 2.427 257 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 257 V C -0.015 176.135 176.094 0.093 0.000 1.034 257 V CA -0.303 62.042 62.300 0.076 0.000 0.893 257 V CB 1.588 33.430 31.823 0.032 0.000 0.982 257 V HN 0.722 nan 8.190 nan 0.000 0.452 258 I N 4.585 125.215 120.570 0.100 0.000 2.641 258 I HA 0.549 4.719 4.170 -0.000 0.000 0.275 258 I C 0.906 177.055 176.117 0.053 0.000 1.129 258 I CA -0.073 61.288 61.300 0.101 0.000 1.094 258 I CB 1.021 39.136 38.000 0.193 0.000 1.232 258 I HN 0.857 nan 8.210 nan 0.000 0.503 259 G N 4.445 113.262 108.800 0.029 0.000 2.591 259 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.298 259 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.298 259 G C 0.847 175.740 174.900 -0.012 0.000 1.195 259 G CA 0.639 45.745 45.100 0.010 0.000 0.989 259 G HN 0.742 nan 8.290 nan 0.000 0.551 260 S N 0.311 115.995 115.700 -0.027 0.000 2.603 260 S HA 0.452 4.922 4.470 -0.000 0.000 0.220 260 S C 1.033 175.576 174.600 -0.096 0.000 0.967 260 S CA 0.698 58.866 58.200 -0.053 0.000 0.920 260 S CB -0.116 63.053 63.200 -0.052 0.000 0.773 260 S HN 0.654 nan 8.310 nan 0.000 0.529 261 L N 1.609 122.771 121.223 -0.102 0.000 2.325 261 L HA 0.746 5.086 4.340 -0.000 0.000 0.279 261 L C 0.519 177.243 176.870 -0.243 0.000 1.054 261 L CA -0.646 54.056 54.840 -0.230 0.000 0.804 261 L CB 1.290 43.201 42.059 -0.248 0.000 1.200 261 L HN 0.289 nan 8.230 nan 0.000 0.436 262 R N 3.171 123.439 120.500 -0.387 0.000 2.483 262 R HA 0.625 4.965 4.340 -0.000 0.000 0.303 262 R C -1.525 174.555 176.300 -0.367 0.000 0.987 262 R CA -0.523 55.429 56.100 -0.246 0.000 0.881 262 R CB 0.811 31.031 30.300 -0.132 0.000 1.177 262 R HN 0.428 nan 8.270 nan 0.000 0.451 263 F N 3.298 123.231 119.950 -0.028 0.000 2.420 263 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 263 F C -1.580 174.203 175.800 -0.028 0.000 1.113 263 F CA -2.767 55.216 58.000 -0.028 0.000 1.059 263 F CB 2.606 41.588 39.000 -0.031 0.000 1.128 263 F HN 0.383 nan 8.300 nan 0.000 0.475 264 P HA 0.093 nan 4.420 nan 0.000 0.225 264 P C -0.857 176.473 177.300 0.050 0.000 1.768 264 P CA 0.196 63.331 63.100 0.058 0.000 0.943 264 P CB -0.224 31.495 31.700 0.032 0.000 1.936 265 V N -3.805 116.140 119.914 0.052 0.000 3.159 265 V HA 0.980 5.100 4.120 -0.000 0.000 0.308 265 V C -0.531 175.562 176.094 -0.001 0.000 1.190 265 V CA -1.210 61.094 62.300 0.007 0.000 1.037 265 V CB 1.521 33.328 31.823 -0.026 0.000 1.060 265 V HN 0.203 nan 8.190 nan 0.000 0.437 266 S N 0.218 115.905 115.700 -0.023 0.000 2.564 266 S HA 0.944 5.414 4.470 -0.000 0.000 0.274 266 S C -0.971 173.611 174.600 -0.030 0.000 1.124 266 S CA -0.717 57.472 58.200 -0.018 0.000 0.869 266 S CB 2.115 nan 63.200 nan 0.000 1.105 266 S HN 1.359 nan 8.310 nan 0.000 0.472 267 V N 1.214 121.116 119.914 -0.019 0.000 2.962 267 V HA 0.496 4.616 4.120 -0.000 0.000 0.313 267 V C 0.671 176.764 176.094 -0.001 0.000 1.099 267 V CA -0.564 61.727 62.300 -0.015 0.000 0.971 267 V CB 2.081 33.897 31.823 -0.012 0.000 1.028 267 V HN 0.885 nan 8.190 nan 0.000 0.430 268 S N 1.720 117.423 115.700 0.004 0.000 2.786 268 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 268 S C 0.561 175.167 174.600 0.010 0.000 0.956 268 S CA 0.143 58.347 58.200 0.007 0.000 0.961 268 S CB -0.413 62.791 63.200 0.008 0.000 0.784 268 S HN 0.867 nan 8.310 nan 0.000 0.519 269 S N 0.113 115.820 115.700 0.012 0.000 2.648 269 S HA 0.449 4.919 4.470 -0.000 0.000 0.305 269 S C 0.080 174.688 174.600 0.013 0.000 1.094 269 S CA -0.915 57.294 58.200 0.014 0.000 0.983 269 S CB 1.091 64.302 63.200 0.019 0.000 1.101 269 S HN -0.022 nan 8.310 nan 0.000 0.514 270 D N 0.657 121.065 120.400 0.013 0.000 2.178 270 D HA 0.024 4.664 4.640 -0.000 0.000 0.201 270 D C 0.530 176.839 176.300 0.014 0.000 0.980 270 D CA 1.306 55.314 54.000 0.012 0.000 0.842 270 D CB 0.033 40.840 40.800 0.011 0.000 0.948 270 D HN 0.453 nan 8.370 nan 0.000 0.472 271 R N -0.551 119.958 120.500 0.016 0.000 2.854 271 R HA 0.777 5.117 4.340 -0.000 0.000 0.271 271 R C -0.819 175.493 176.300 0.020 0.000 0.994 271 R CA -0.775 55.336 56.100 0.018 0.000 0.945 271 R CB 2.523 32.834 30.300 0.018 0.000 1.194 271 R HN -0.047 nan 8.270 nan 0.000 0.476 272 A N 1.533 124.364 122.820 0.019 0.000 2.566 272 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 272 A C -1.154 176.441 177.584 0.018 0.000 1.112 272 A CA -0.733 51.315 52.037 0.019 0.000 0.707 272 A CB 1.385 20.383 19.000 -0.003 0.000 1.302 272 A HN 0.595 nan 8.150 nan 0.000 0.409 273 I N 1.886 122.483 120.570 0.044 0.000 2.378 273 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 273 I C -0.811 175.307 176.117 0.001 0.000 0.992 273 I CA -0.569 60.761 61.300 0.052 0.000 1.154 273 I CB 1.419 39.495 38.000 0.128 0.000 1.315 273 I HN 0.392 nan 8.210 nan 0.000 0.448 274 I N 4.834 125.338 120.570 -0.110 0.000 2.392 274 I HA 0.406 4.575 4.170 -0.000 0.000 0.295 274 I C 0.608 176.619 176.117 -0.176 0.000 0.985 274 I CA -0.195 60.947 61.300 -0.263 0.000 1.221 274 I CB 1.526 39.173 38.000 -0.589 0.000 1.366 274 I HN 0.598 nan 8.210 nan 0.000 0.467 275 G N 6.463 115.174 108.800 -0.148 0.000 2.487 275 G HA2 0.637 4.596 3.960 -0.000 0.000 0.314 275 G HA3 0.637 4.596 3.960 -0.000 0.000 0.314 275 G C -1.359 173.461 174.900 -0.133 0.000 1.267 275 G CA -0.238 44.824 45.100 -0.065 0.000 0.937 275 G HN 0.425 nan 8.290 nan 0.000 0.481 276 I N 1.710 122.199 120.570 -0.135 0.000 2.500 276 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 276 I C 0.146 176.196 176.117 -0.111 0.000 1.063 276 I CA -0.819 60.418 61.300 -0.105 0.000 1.062 276 I CB 1.451 39.407 38.000 -0.074 0.000 1.223 276 I HN 0.465 nan 8.210 nan 0.000 0.435 277 R N 8.236 128.685 120.500 -0.083 0.000 2.594 277 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 277 R C -1.582 174.689 176.300 -0.048 0.000 1.074 277 R CA -1.191 54.865 56.100 -0.074 0.000 1.105 277 R CB 0.180 30.455 30.300 -0.042 0.000 1.008 277 R HN 0.451 nan 8.270 nan 0.000 0.472 278 P HA -0.252 nan 4.420 nan 0.000 0.216 278 P C 0.793 178.174 177.300 0.136 0.000 1.150 278 P CA 1.523 64.591 63.100 -0.052 0.000 0.843 278 P CB 0.074 31.812 31.700 0.064 0.000 0.787 279 E N 0.224 120.544 120.200 0.201 0.000 2.338 279 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 279 E C 0.388 177.147 176.600 0.266 0.000 1.007 279 E CA 0.968 57.513 56.400 0.240 0.000 0.849 279 E CB -0.813 29.020 29.700 0.221 0.000 0.774 279 E HN 0.271 nan 8.360 nan 0.000 0.506 280 D N 1.213 121.740 120.400 0.212 0.000 2.395 280 D HA 0.163 4.803 4.640 -0.000 0.000 0.226 280 D C -0.346 176.194 176.300 0.400 0.000 1.146 280 D CA -0.023 54.120 54.000 0.238 0.000 0.830 280 D CB 0.949 41.811 40.800 0.103 0.000 0.958 280 D HN -0.022 nan 8.370 nan 0.000 0.501 281 V N 0.677 120.813 119.914 0.370 0.000 2.656 281 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 281 V C -0.119 176.041 176.094 0.109 0.000 1.051 281 V CA -0.876 61.584 62.300 0.266 0.000 0.893 281 V CB 3.080 34.965 31.823 0.104 0.000 0.999 281 V HN -0.146 nan 8.190 nan 0.000 0.426 282 K N 4.305 124.642 120.400 -0.104 0.000 2.482 282 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 282 K C -1.864 174.631 176.600 -0.176 0.000 0.936 282 K CA -0.643 55.415 56.287 -0.382 0.000 0.791 282 K CB 1.900 33.640 32.500 -1.265 0.000 1.213 282 K HN 0.625 nan 8.250 nan 0.000 0.428 283 L N 2.194 123.341 121.223 -0.125 0.000 2.334 283 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 283 L C -0.340 176.490 176.870 -0.068 0.000 1.013 283 L CA -0.801 54.010 54.840 -0.048 0.000 0.816 283 L CB 1.925 43.964 42.059 -0.035 0.000 1.278 283 L HN 0.864 nan 8.230 nan 0.000 0.431 284 S N 0.008 115.698 115.700 -0.017 0.000 2.567 284 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 284 S C -0.401 174.193 174.600 -0.009 0.000 1.152 284 S CA -0.921 57.255 58.200 -0.039 0.000 0.835 284 S CB 1.924 65.073 63.200 -0.085 0.000 1.115 284 S HN 0.557 nan 8.310 nan 0.000 0.459 285 K N 0.972 121.355 120.400 -0.029 0.000 2.393 285 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 285 K C -0.035 176.560 176.600 -0.008 0.000 1.026 285 K CA 0.393 56.668 56.287 -0.020 0.000 1.064 285 K CB -0.240 32.241 32.500 -0.031 0.000 0.833 285 K HN 0.859 nan 8.250 nan 0.000 0.521 286 D N 0.014 120.410 120.400 -0.007 0.000 2.490 286 D HA 0.156 4.796 4.640 -0.000 0.000 0.232 286 D C 0.291 176.611 176.300 0.033 0.000 1.053 286 D CA -0.876 53.125 54.000 0.001 0.000 0.914 286 D CB 1.811 42.597 40.800 -0.024 0.000 1.431 286 D HN -0.187 nan 8.370 nan 0.000 0.483 287 V N -1.312 118.634 119.914 0.054 0.000 2.872 287 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 287 V C 0.046 176.146 176.094 0.011 0.000 1.072 287 V CA -0.391 61.981 62.300 0.120 0.000 1.148 287 V CB 0.389 32.274 31.823 0.104 0.000 0.954 287 V HN 0.441 nan 8.190 nan 0.000 0.490 288 I N 4.499 125.026 120.570 -0.071 0.000 2.328 288 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 288 I C 1.042 177.099 176.117 -0.100 0.000 1.012 288 I CA -0.269 60.848 61.300 -0.306 0.000 1.195 288 I CB 0.915 38.365 38.000 -0.917 0.000 1.350 288 I HN 1.003 nan 8.210 nan 0.000 0.464 289 K N 4.151 124.527 120.400 -0.040 0.000 2.968 289 K HA 0.068 4.388 4.320 -0.000 0.000 0.249 289 K C 0.083 176.702 176.600 0.031 0.000 1.062 289 K CA -0.069 56.227 56.287 0.015 0.000 1.215 289 K CB -0.800 31.707 32.500 0.012 0.000 1.097 289 K HN 0.656 nan 8.250 nan 0.000 0.462 290 D N 0.423 120.849 120.400 0.044 0.000 2.198 290 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 290 D C 0.818 177.192 176.300 0.122 0.000 1.079 290 D CA -0.348 53.716 54.000 0.107 0.000 0.854 290 D CB 1.302 42.242 40.800 0.234 0.000 1.148 290 D HN 0.390 nan 8.370 nan 0.000 0.456 291 D N 1.528 121.974 120.400 0.077 0.000 2.269 291 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 291 D C 1.216 177.530 176.300 0.023 0.000 0.963 291 D CA 0.259 54.290 54.000 0.052 0.000 0.864 291 D CB 0.132 40.948 40.800 0.026 0.000 0.936 291 D HN 0.187 nan 8.370 nan 0.000 0.505 292 S N -0.724 114.966 115.700 -0.017 0.000 2.527 292 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 292 S C -0.218 174.196 174.600 -0.310 0.000 0.985 292 S CA -0.106 57.980 58.200 -0.191 0.000 0.921 292 S CB 0.063 63.089 63.200 -0.290 0.000 0.772 292 S HN 0.261 nan 8.310 nan 0.000 0.529 293 W N 1.414 122.738 121.300 0.041 0.000 2.689 293 W HA 0.624 5.284 4.660 -0.000 0.000 0.340 293 W C -0.494 176.157 176.519 0.220 0.000 1.060 293 W CA -1.079 56.328 57.345 0.104 0.000 1.218 293 W CB 0.974 30.427 29.460 -0.012 0.000 1.410 293 W HN -0.038 nan 8.180 nan 0.000 0.528 294 I N 1.712 122.613 120.570 0.552 0.000 2.498 294 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 294 I C -0.991 175.219 176.117 0.154 0.000 1.032 294 I CA -1.401 60.099 61.300 0.334 0.000 1.073 294 I CB 1.442 39.536 38.000 0.157 0.000 1.251 294 I HN 0.225 nan 8.210 nan 0.000 0.426 295 L N 7.166 128.308 121.223 -0.135 0.000 2.410 295 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 295 L C 0.714 177.381 176.870 -0.339 0.000 1.144 295 L CA 0.419 54.902 54.840 -0.595 0.000 0.863 295 L CB 1.520 43.271 42.059 -0.513 0.000 1.140 295 L HN 0.688 nan 8.230 nan 0.000 0.463 296 V N 2.077 121.758 119.914 -0.388 0.000 3.556 296 V HA 0.834 4.954 4.120 -0.000 0.000 0.287 296 V C 0.693 176.563 176.094 -0.373 0.000 1.422 296 V CA 0.436 62.493 62.300 -0.404 0.000 1.038 296 V CB -0.556 30.896 31.823 -0.618 0.000 0.850 296 V HN 1.183 nan 8.190 nan 0.000 0.437 297 G N 0.093 108.703 108.800 -0.317 0.000 2.369 297 G HA2 0.150 4.110 3.960 -0.000 0.000 0.307 297 G HA3 0.150 4.110 3.960 -0.000 0.000 0.307 297 G C -1.247 173.540 174.900 -0.189 0.000 1.327 297 G CA -0.835 44.128 45.100 -0.229 0.000 0.963 297 G HN 0.240 nan 8.290 nan 0.000 0.590 298 K N -0.589 119.734 120.400 -0.129 0.000 2.090 298 K HA 0.683 5.003 4.320 -0.000 0.000 0.250 298 K C 0.467 177.024 176.600 -0.072 0.000 1.004 298 K CA 0.178 56.409 56.287 -0.092 0.000 0.919 298 K CB 1.591 34.051 32.500 -0.066 0.000 1.045 298 K HN 1.070 nan 8.250 nan 0.000 0.471 299 G N 0.546 109.316 108.800 -0.050 0.000 2.645 299 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 299 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 299 G C -1.757 173.131 174.900 -0.019 0.000 1.415 299 G CA -0.517 44.565 45.100 -0.030 0.000 0.785 299 G HN 0.391 nan 8.290 nan 0.000 0.483 300 K N 0.018 120.413 120.400 -0.008 0.000 2.482 300 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 300 K C -0.671 175.931 176.600 0.004 0.000 0.936 300 K CA -0.619 55.666 56.287 -0.004 0.000 0.791 300 K CB 2.528 35.027 32.500 -0.001 0.000 1.213 300 K HN 0.319 nan 8.250 nan 0.000 0.428 301 V N 5.185 125.100 119.914 0.001 0.000 2.540 301 V HA -0.032 4.088 4.120 -0.000 0.000 0.297 301 V C 1.343 177.447 176.094 0.018 0.000 1.024 301 V CA 0.582 62.886 62.300 0.007 0.000 1.105 301 V CB 1.029 32.849 31.823 -0.005 0.000 0.938 301 V HN 0.845 nan 8.190 nan 0.000 0.482 302 K N 4.362 124.778 120.400 0.025 0.000 2.168 302 K HA 0.281 4.600 4.320 -0.000 0.000 0.201 302 K C 0.188 176.808 176.600 0.033 0.000 1.049 302 K CA 0.640 56.944 56.287 0.029 0.000 0.974 302 K CB 0.768 33.288 32.500 0.033 0.000 0.792 302 K HN 0.479 nan 8.250 nan 0.000 0.463 303 V N 0.583 120.519 119.914 0.038 0.000 3.167 303 V HA 0.402 4.522 4.120 -0.000 0.000 0.293 303 V C -2.060 174.067 176.094 0.054 0.000 1.379 303 V CA -0.970 61.356 62.300 0.045 0.000 1.019 303 V CB 1.933 33.781 31.823 0.041 0.000 1.115 303 V HN 0.190 nan 8.190 nan 0.000 0.442 304 I N 3.230 123.843 120.570 0.072 0.000 2.608 304 I HA 0.918 5.088 4.170 -0.000 0.000 0.295 304 I C 0.099 176.305 176.117 0.149 0.000 1.049 304 I CA -0.004 61.359 61.300 0.104 0.000 1.063 304 I CB 2.006 40.056 38.000 0.084 0.000 1.248 304 I HN 0.893 nan 8.210 nan 0.000 0.424 305 G N 4.543 113.461 108.800 0.198 0.000 2.714 305 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 305 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 305 G C -2.412 172.704 174.900 0.359 0.000 1.308 305 G CA -0.382 44.848 45.100 0.216 0.000 0.964 305 G HN 0.513 nan 8.290 nan 0.000 0.484 306 Y N 0.040 120.409 120.300 0.114 0.000 2.396 306 Y HA 0.628 5.178 4.550 -0.000 0.000 0.332 306 Y C -0.959 174.925 175.900 -0.026 0.000 1.034 306 Y CA -0.838 57.274 58.100 0.020 0.000 1.057 306 Y CB 1.928 40.384 38.460 -0.008 0.000 1.220 306 Y HN 0.598 nan 8.280 nan 0.000 0.440 307 Q N 3.007 122.489 119.800 -0.531 0.000 2.386 307 Q HA 0.553 4.893 4.340 -0.000 0.000 0.274 307 Q C -0.022 175.672 176.000 -0.510 0.000 1.011 307 Q CA -0.462 55.063 55.803 -0.464 0.000 0.867 307 Q CB 2.133 30.762 28.738 -0.181 0.000 1.409 307 Q HN 1.095 nan 8.270 nan 0.000 0.395 308 G N 0.626 109.168 108.800 -0.430 0.000 2.356 308 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.296 308 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.296 308 G C 0.858 175.546 174.900 -0.352 0.000 1.022 308 G CA 0.947 45.854 45.100 -0.322 0.000 0.961 308 G HN 1.786 nan 8.290 nan 0.000 0.510 309 G N -2.530 105.961 108.800 -0.515 0.000 2.189 309 G HA2 0.050 4.010 3.960 -0.000 0.000 0.267 309 G HA3 0.050 4.010 3.960 -0.000 0.000 0.267 309 G C 0.374 175.112 174.900 -0.270 0.000 0.975 309 G CA 1.299 46.202 45.100 -0.328 0.000 0.644 309 G HN 2.299 nan 8.290 nan 0.000 0.537 310 L N -2.912 118.069 121.223 -0.403 0.000 2.376 310 L HA 0.945 5.285 4.340 -0.000 0.000 0.258 310 L C -0.215 176.581 176.870 -0.123 0.000 1.013 310 L CA -2.509 52.209 54.840 -0.204 0.000 0.822 310 L CB 0.793 42.824 42.059 -0.047 0.000 1.388 310 L HN -0.083 nan 8.230 nan 0.000 0.413 311 F N 0.562 120.685 119.950 0.289 0.000 2.399 311 F HA 0.572 5.099 4.527 -0.000 0.000 0.342 311 F C 0.861 176.819 175.800 0.263 0.000 1.106 311 F CA -0.180 57.990 58.000 0.285 0.000 1.196 311 F CB 0.947 40.061 39.000 0.190 0.000 1.163 311 F HN 0.527 nan 8.300 nan 0.000 0.547 312 R N 4.502 125.232 120.500 0.383 0.000 2.275 312 R HA 0.527 4.867 4.340 -0.000 0.000 0.326 312 R C -1.350 175.020 176.300 0.117 0.000 0.973 312 R CA -0.411 55.786 56.100 0.162 0.000 0.854 312 R CB 0.419 30.782 30.300 0.105 0.000 1.156 312 R HN 0.713 nan 8.270 nan 0.000 0.487 313 I N 3.529 124.144 120.570 0.076 0.000 2.336 313 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 313 I C -0.072 176.087 176.117 0.069 0.000 0.991 313 I CA -0.505 60.834 61.300 0.067 0.000 1.227 313 I CB 2.143 40.170 38.000 0.045 0.000 1.366 313 I HN 0.449 nan 8.210 nan 0.000 0.466 314 T N 7.314 121.910 114.554 0.071 0.000 2.797 314 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 314 T C -0.234 174.501 174.700 0.058 0.000 0.991 314 T CA -0.375 61.779 62.100 0.091 0.000 0.979 314 T CB 1.333 70.254 68.868 0.090 0.000 0.943 314 T HN 0.504 nan 8.240 nan 0.000 0.444 315 I N -0.064 120.539 120.570 0.055 0.000 3.145 315 I HA 0.912 5.082 4.170 -0.000 0.000 0.313 315 I C -0.291 175.850 176.117 0.039 0.000 1.122 315 I CA -1.027 60.294 61.300 0.035 0.000 0.987 315 I CB 2.560 40.573 38.000 0.021 0.000 1.236 315 I HN 0.609 nan 8.210 nan 0.000 0.453 316 T N -0.431 114.141 114.554 0.029 0.000 2.906 316 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 316 T C -2.930 171.781 174.700 0.019 0.000 1.075 316 T CA -2.105 60.014 62.100 0.030 0.000 1.005 316 T CB 1.570 70.455 68.868 0.028 0.000 1.136 316 T HN 0.460 nan 8.240 nan 0.000 0.498 317 P HA 0.196 nan 4.420 nan 0.000 0.270 317 P C 1.234 178.533 177.300 -0.001 0.000 1.223 317 P CA -0.584 62.518 63.100 0.003 0.000 0.785 317 P CB 0.468 32.176 31.700 0.014 0.000 0.923 318 L N 0.400 121.615 121.223 -0.014 0.000 2.189 318 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 318 L C 1.272 178.139 176.870 -0.005 0.000 1.097 318 L CA 2.505 57.338 54.840 -0.012 0.000 0.764 318 L CB -0.952 41.095 42.059 -0.020 0.000 0.900 318 L HN 0.483 nan 8.230 nan 0.000 0.436 319 D N -0.881 119.518 120.400 -0.002 0.000 2.938 319 D HA 0.449 5.089 4.640 -0.000 0.000 0.369 319 D C 0.212 176.517 176.300 0.009 0.000 1.301 319 D CA 0.569 54.571 54.000 0.002 0.000 0.805 319 D CB 0.605 41.404 40.800 -0.001 0.000 1.161 319 D HN 0.280 nan 8.370 nan 0.000 0.474 320 S N -2.255 113.453 115.700 0.014 0.000 2.656 320 S HA 0.398 4.868 4.470 -0.000 0.000 0.265 320 S C -0.497 174.116 174.600 0.023 0.000 1.132 320 S CA -0.502 57.710 58.200 0.020 0.000 0.819 320 S CB 1.118 64.334 63.200 0.026 0.000 1.119 320 S HN 0.054 nan 8.310 nan 0.000 0.476 321 E N 0.092 120.307 120.200 0.025 0.000 2.501 321 E HA 0.185 4.535 4.350 -0.000 0.000 0.201 321 E C -0.563 176.058 176.600 0.034 0.000 1.016 321 E CA -0.313 56.103 56.400 0.027 0.000 0.920 321 E CB 0.339 30.054 29.700 0.024 0.000 1.023 321 E HN 0.449 nan 8.360 nan 0.000 0.474 322 E N 1.696 121.920 120.200 0.039 0.000 2.414 322 E HA 0.050 4.400 4.350 -0.000 0.000 0.263 322 E C -0.203 176.428 176.600 0.052 0.000 1.000 322 E CA 0.594 57.021 56.400 0.045 0.000 0.914 322 E CB 0.721 30.452 29.700 0.051 0.000 0.948 322 E HN 0.210 nan 8.360 nan 0.000 0.444 323 E N 1.740 121.974 120.200 0.058 0.000 2.212 323 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 323 E C -0.257 176.382 176.600 0.065 0.000 0.956 323 E CA -0.623 55.820 56.400 0.072 0.000 0.825 323 E CB 1.524 31.282 29.700 0.096 0.000 1.167 323 E HN 0.314 nan 8.360 nan 0.000 0.400 324 I N 3.013 123.620 120.570 0.061 0.000 2.548 324 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 324 I C -0.942 175.188 176.117 0.023 0.000 1.103 324 I CA -0.856 60.438 61.300 -0.010 0.000 1.049 324 I CB 0.914 38.915 38.000 0.003 0.000 1.232 324 I HN 0.429 nan 8.210 nan 0.000 0.429 325 F N 3.467 123.391 119.950 -0.042 0.000 2.523 325 F HA 0.940 5.467 4.527 -0.000 0.000 0.329 325 F C -0.246 175.456 175.800 -0.164 0.000 1.061 325 F CA -0.797 57.135 58.000 -0.112 0.000 0.967 325 F CB 1.905 40.813 39.000 -0.153 0.000 1.218 325 F HN 0.366 nan 8.300 nan 0.000 0.480 326 T N 0.436 114.973 114.554 -0.029 0.000 2.802 326 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 326 T C -2.122 172.468 174.700 -0.182 0.000 1.405 326 T CA -0.656 61.370 62.100 -0.124 0.000 1.016 326 T CB 0.811 69.668 68.868 -0.019 0.000 1.352 326 T HN 0.600 nan 8.240 nan 0.000 0.498 327 Y N 0.941 121.361 120.300 0.200 0.000 2.446 327 Y HA 0.741 5.291 4.550 -0.000 0.000 0.338 327 Y C 0.593 176.586 175.900 0.155 0.000 1.055 327 Y CA -0.521 57.686 58.100 0.179 0.000 1.101 327 Y CB 2.242 40.791 38.460 0.149 0.000 1.221 327 Y HN 0.610 nan 8.280 nan 0.000 0.460 328 S N 0.155 116.058 115.700 0.338 0.000 2.565 328 S HA 0.230 4.700 4.470 -0.000 0.000 0.269 328 S C -0.461 174.311 174.600 0.286 0.000 1.153 328 S CA -0.766 57.590 58.200 0.260 0.000 0.835 328 S CB 1.236 64.561 63.200 0.208 0.000 1.122 328 S HN 0.782 nan 8.310 nan 0.000 0.462 329 D N 0.779 121.273 120.400 0.158 0.000 2.347 329 D HA 0.054 4.694 4.640 -0.000 0.000 0.215 329 D C -0.140 176.105 176.300 -0.091 0.000 0.976 329 D CA 0.929 54.919 54.000 -0.017 0.000 0.884 329 D CB 0.037 40.702 40.800 -0.225 0.000 0.915 329 D HN 0.484 nan 8.370 nan 0.000 0.526 330 H N 0.063 119.310 119.070 0.294 0.000 2.637 330 H HA 0.350 4.906 4.556 -0.000 0.000 0.363 330 H C -2.372 172.850 175.328 -0.177 0.000 1.131 330 H CA -1.757 54.349 56.048 0.097 0.000 1.183 330 H CB 2.203 31.973 29.762 0.013 0.000 1.637 330 H HN -0.113 nan 8.280 nan 0.000 0.531 331 P HA 0.402 nan 4.420 nan 0.000 0.284 331 P C -0.336 176.616 177.300 -0.580 0.000 1.258 331 P CA -0.520 62.087 63.100 -0.822 0.000 0.824 331 P CB 1.504 32.457 31.700 -1.245 0.000 1.038 332 I N 2.040 122.300 120.570 -0.518 0.000 2.498 332 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 332 I C 0.370 176.211 176.117 -0.461 0.000 1.032 332 I CA -0.925 60.071 61.300 -0.506 0.000 1.073 332 I CB 1.585 39.447 38.000 -0.229 0.000 1.251 332 I HN 0.323 nan 8.210 nan 0.000 0.426 333 H N 3.091 122.114 119.070 -0.078 0.000 2.505 333 H HA 0.240 4.796 4.556 -0.000 0.000 0.355 333 H C 0.253 175.560 175.328 -0.034 0.000 1.179 333 H CA -0.670 55.342 56.048 -0.060 0.000 1.343 333 H CB 1.256 30.983 29.762 -0.058 0.000 1.501 333 H HN 0.591 nan 8.280 nan 0.000 0.569 334 S N -0.107 115.656 115.700 0.105 0.000 2.558 334 S HA 0.202 4.672 4.470 -0.000 0.000 0.291 334 S C 1.400 176.028 174.600 0.047 0.000 1.306 334 S CA 0.219 58.452 58.200 0.055 0.000 1.056 334 S CB 0.504 63.732 63.200 0.046 0.000 0.836 334 S HN 1.043 nan 8.310 nan 0.000 0.504 335 G N 1.396 110.213 108.800 0.028 0.000 2.241 335 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 335 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 335 G C -0.173 174.736 174.900 0.015 0.000 0.998 335 G CA 0.096 45.208 45.100 0.020 0.000 0.621 335 G HN 0.814 nan 8.290 nan 0.000 0.519 336 E N 1.444 121.654 120.200 0.017 0.000 2.344 336 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 336 E C 0.115 176.711 176.600 -0.007 0.000 1.021 336 E CA -0.072 56.331 56.400 0.005 0.000 0.887 336 E CB 0.674 30.371 29.700 -0.004 0.000 0.997 336 E HN 0.516 nan 8.360 nan 0.000 0.429 337 E N 1.598 121.792 120.200 -0.009 0.000 2.331 337 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 337 E C -0.406 176.182 176.600 -0.020 0.000 1.036 337 E CA -0.415 55.977 56.400 -0.015 0.000 0.864 337 E CB 1.420 31.111 29.700 -0.015 0.000 1.035 337 E HN 0.273 nan 8.360 nan 0.000 0.408 338 V N 0.183 120.083 119.914 -0.024 0.000 3.159 338 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 338 V C -0.742 175.333 176.094 -0.031 0.000 1.190 338 V CA -1.171 61.115 62.300 -0.024 0.000 1.037 338 V CB 1.404 33.211 31.823 -0.026 0.000 1.060 338 V HN 0.501 nan 8.190 nan 0.000 0.437 339 L N 1.818 123.032 121.223 -0.016 0.000 2.350 339 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 339 L C -0.530 176.315 176.870 -0.042 0.000 1.099 339 L CA -0.726 54.086 54.840 -0.046 0.000 0.808 339 L CB 1.656 43.730 42.059 0.026 0.000 1.149 339 L HN 0.552 nan 8.230 nan 0.000 0.442 340 V N 3.360 123.182 119.914 -0.152 0.000 2.357 340 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 340 V C -0.732 175.240 176.094 -0.204 0.000 1.018 340 V CA -0.544 61.693 62.300 -0.106 0.000 0.841 340 V CB 1.112 32.878 31.823 -0.095 0.000 0.991 340 V HN 0.410 nan 8.190 nan 0.000 0.437 341 Y N 3.384 123.655 120.300 -0.048 0.000 2.509 341 Y HA 0.778 5.328 4.550 -0.000 0.000 0.341 341 Y C 0.165 176.208 175.900 0.238 0.000 1.038 341 Y CA -0.810 57.323 58.100 0.055 0.000 1.089 341 Y CB 2.335 40.771 38.460 -0.040 0.000 1.241 341 Y HN 0.535 nan 8.280 nan 0.000 0.468 342 V N -0.565 119.684 119.914 0.558 0.000 3.007 342 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 342 V C -0.805 175.536 176.094 0.412 0.000 1.120 342 V CA -1.634 60.988 62.300 0.538 0.000 0.980 342 V CB 2.049 34.074 31.823 0.336 0.000 1.033 342 V HN 0.725 nan 8.190 nan 0.000 0.429 343 R N 1.912 122.471 120.500 0.099 0.000 2.351 343 R HA 0.213 4.553 4.340 -0.000 0.000 0.318 343 R C 1.116 177.396 176.300 -0.034 0.000 1.055 343 R CA -0.149 55.829 56.100 -0.204 0.000 0.968 343 R CB 0.855 30.930 30.300 -0.375 0.000 0.974 343 R HN 0.900 nan 8.270 nan 0.000 0.439 344 K N 2.360 122.753 120.400 -0.011 0.000 2.063 344 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 344 K C 0.399 176.995 176.600 -0.006 0.000 1.048 344 K CA 1.642 57.942 56.287 0.023 0.000 0.928 344 K CB 0.223 32.739 32.500 0.028 0.000 0.713 344 K HN 0.444 nan 8.250 nan 0.000 0.442 345 D N 0.382 120.760 120.400 -0.035 0.000 2.392 345 D HA -0.065 4.575 4.640 -0.000 0.000 0.228 345 D C 0.904 177.182 176.300 -0.036 0.000 1.003 345 D CA 0.834 54.812 54.000 -0.035 0.000 0.917 345 D CB 0.224 40.999 40.800 -0.041 0.000 0.890 345 D HN 0.058 nan 8.370 nan 0.000 0.532 346 K N -0.326 120.053 120.400 -0.035 0.000 2.358 346 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 346 K C 0.303 176.878 176.600 -0.041 0.000 1.025 346 K CA -0.166 56.101 56.287 -0.033 0.000 1.104 346 K CB 0.509 32.992 32.500 -0.028 0.000 0.855 346 K HN 0.116 nan 8.250 nan 0.000 0.531 347 I N 2.187 122.735 120.570 -0.037 0.000 2.533 347 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 347 I C -0.107 175.921 176.117 -0.148 0.000 1.109 347 I CA -0.234 61.021 61.300 -0.076 0.000 1.412 347 I CB 0.548 38.531 38.000 -0.028 0.000 1.396 347 I HN -0.189 nan 8.210 nan 0.000 0.543 348 K N 5.523 125.799 120.400 -0.207 0.000 2.156 348 K HA 0.729 5.048 4.320 -0.000 0.000 0.254 348 K C -0.892 175.387 176.600 -0.535 0.000 0.950 348 K CA -0.679 55.398 56.287 -0.349 0.000 0.849 348 K CB 2.201 34.569 32.500 -0.220 0.000 1.100 348 K HN 0.343 nan 8.250 nan 0.000 0.434 349 V N 3.692 123.081 119.914 -0.875 0.000 2.932 349 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 349 V C -1.949 173.534 176.094 -1.018 0.000 1.147 349 V CA -0.593 61.269 62.300 -0.731 0.000 0.951 349 V CB 0.952 32.564 31.823 -0.351 0.000 1.031 349 V HN 0.640 nan 8.190 nan 0.000 0.426 350 F N 2.079 121.997 119.950 -0.052 0.000 2.650 350 F HA 0.632 5.159 4.527 -0.000 0.000 0.320 350 F C 0.098 175.880 175.800 -0.030 0.000 1.091 350 F CA -0.913 57.065 58.000 -0.036 0.000 0.962 350 F CB 1.517 40.495 39.000 -0.035 0.000 1.363 350 F HN 0.419 nan 8.300 nan 0.000 0.482 351 E N 0.798 121.104 120.200 0.177 0.000 2.313 351 E HA 0.289 4.639 4.350 -0.000 0.000 0.276 351 E C -0.858 175.792 176.600 0.083 0.000 1.031 351 E CA -0.896 55.559 56.400 0.091 0.000 0.857 351 E CB 1.229 30.967 29.700 0.063 0.000 1.040 351 E HN 0.220 nan 8.360 nan 0.000 0.408 352 K N 1.834 122.267 120.400 0.055 0.000 2.234 352 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 352 K C -0.588 176.027 176.600 0.024 0.000 1.039 352 K CA 0.141 56.450 56.287 0.037 0.000 0.928 352 K CB 0.295 32.813 32.500 0.030 0.000 1.039 352 K HN 0.656 nan 8.250 nan 0.000 0.470 353 N N 0.000 118.709 118.700 0.015 0.000 1.763 353 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 353 N CA 0.000 53.056 53.050 0.010 0.000 0.885 353 N CB 0.000 nan 38.487 nan 0.000 1.341 353 N HN 0.000 nan 8.380 nan 0.000 0.667