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 1kc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILLFGKTG QVGWELQRSL APVGNLIALD VHSKEFCGDF SNPKGVAETV DATA SEQUENCE RKLRPDVIVN AAAHTAVDKA ESEPELAQLL NATSVEAIAK AANETGAWVV DATA SEQUENCE HYSTDYVFPG TGDIPWQETD ATSPLNVYGK TKLAGEKALQ DNCPKHLIFR DATA SEQUENCE TSWVYAGKGN NFAKTMLRLA KERQTLSVIN DQYGAPTGAE LLADCTAHAI DATA SEQUENCE RVALNKPEVA GLYHLVAGGT TTWHDYAALV FDEARKAGIT LALTELNAVP DATA SEQUENCE TSAYPTPASR PGNSRLNTEK FQRNFDLILP QWELGVKRML TEMFTTTT 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 N N 2.791 121.493 118.700 0.003 0.000 2.434 2 N HA 0.631 5.382 4.740 0.019 0.000 0.272 2 N C -1.185 174.319 175.510 -0.011 0.000 1.040 2 N CA -0.157 52.886 53.050 -0.011 0.000 0.956 2 N CB 1.364 39.845 38.487 -0.010 0.000 1.108 2 N HN 0.719 nan 8.380 nan 0.000 0.481 3 I N 2.049 122.598 120.570 -0.034 0.000 2.460 3 I HA 0.330 4.511 4.170 0.019 0.000 0.298 3 I C -0.454 175.614 176.117 -0.081 0.000 0.989 3 I CA -0.974 60.303 61.300 -0.038 0.000 1.173 3 I CB 1.833 39.807 38.000 -0.043 0.000 1.338 3 I HN 0.150 nan 8.210 nan 0.000 0.456 4 L N 7.123 128.290 121.223 -0.093 0.000 2.356 4 L HA 0.626 4.977 4.340 0.019 0.000 0.277 4 L C -1.425 175.286 176.870 -0.266 0.000 0.996 4 L CA -0.481 54.235 54.840 -0.206 0.000 0.822 4 L CB 1.669 43.596 42.059 -0.222 0.000 1.256 4 L HN 0.528 nan 8.230 nan 0.000 0.413 5 L N 5.091 126.111 121.223 -0.339 0.000 2.385 5 L HA 0.688 5.040 4.340 0.019 0.000 0.273 5 L C -1.613 175.041 176.870 -0.360 0.000 0.990 5 L CA 0.014 54.702 54.840 -0.253 0.000 0.821 5 L CB 1.493 43.495 42.059 -0.095 0.000 1.279 5 L HN 0.525 nan 8.230 nan 0.000 0.412 6 F N 3.420 123.425 119.950 0.092 0.000 2.480 6 F HA 0.623 5.161 4.527 0.018 0.000 0.329 6 F C 1.220 177.003 175.800 -0.028 0.000 1.091 6 F CA -0.199 57.834 58.000 0.056 0.000 0.972 6 F CB 2.189 41.250 39.000 0.101 0.000 1.150 6 F HN 0.682 nan 8.300 nan 0.000 0.467 7 G N 1.990 110.869 108.800 0.130 0.000 2.182 7 G HA2 -0.344 3.627 3.960 0.019 0.000 0.248 7 G HA3 -0.344 3.627 3.960 0.019 0.000 0.248 7 G C 0.964 175.902 174.900 0.063 0.000 1.042 7 G CA 0.466 45.585 45.100 0.032 0.000 0.775 7 G HN 0.855 nan 8.290 nan 0.000 0.501 8 K N -0.886 119.569 120.400 0.093 0.000 2.280 8 K HA -0.073 4.258 4.320 0.019 0.000 0.202 8 K C 2.172 178.890 176.600 0.197 0.000 1.047 8 K CA 1.997 58.352 56.287 0.112 0.000 0.942 8 K CB -0.362 32.197 32.500 0.099 0.000 0.739 8 K HN 0.681 nan 8.250 nan 0.000 0.457 9 T N -2.521 112.132 114.554 0.165 0.000 3.081 9 T HA 0.194 4.555 4.350 0.019 0.000 0.250 9 T C 1.175 175.925 174.700 0.083 0.000 1.100 9 T CA -0.130 62.067 62.100 0.161 0.000 1.038 9 T CB 0.046 68.971 68.868 0.095 0.000 0.962 9 T HN 0.288 nan 8.240 nan 0.000 0.516 10 G N 0.647 109.487 108.800 0.066 0.000 2.570 10 G HA2 0.272 4.243 3.960 0.019 0.000 0.276 10 G HA3 0.272 4.243 3.960 0.019 0.000 0.276 10 G C 0.583 175.512 174.900 0.049 0.000 1.346 10 G CA -0.402 44.711 45.100 0.023 0.000 1.034 10 G HN 0.370 nan 8.290 nan 0.000 0.512 11 Q N -1.559 118.243 119.800 0.004 0.000 1.967 11 Q HA -0.125 4.226 4.340 0.019 0.000 0.202 11 Q C 2.912 178.919 176.000 0.012 0.000 0.985 11 Q CA 1.646 57.455 55.803 0.010 0.000 0.839 11 Q CB -0.497 28.224 28.738 -0.029 0.000 0.906 11 Q HN 0.310 nan 8.270 nan 0.000 0.423 12 V N 0.689 120.552 119.914 -0.086 0.000 2.261 12 V HA -0.233 3.898 4.120 0.019 0.000 0.246 12 V C 2.299 178.341 176.094 -0.087 0.000 1.047 12 V CA 2.053 64.250 62.300 -0.171 0.000 1.015 12 V CB -1.404 30.183 31.823 -0.393 0.000 0.642 12 V HN 0.598 nan 8.190 nan 0.000 0.446 13 G N -0.994 107.782 108.800 -0.040 0.000 2.476 13 G HA2 -0.333 3.638 3.960 0.019 0.000 0.218 13 G HA3 -0.333 3.638 3.960 0.019 0.000 0.218 13 G C 1.531 176.483 174.900 0.088 0.000 1.164 13 G CA 0.971 46.088 45.100 0.027 0.000 0.768 13 G HN 0.647 nan 8.290 nan 0.000 0.560 14 W N 1.184 122.454 121.300 -0.051 0.000 2.363 14 W HA -0.055 4.618 4.660 0.022 0.000 0.296 14 W C 2.013 178.508 176.519 -0.041 0.000 1.212 14 W CA 1.437 58.760 57.345 -0.036 0.000 1.260 14 W CB 0.168 29.609 29.460 -0.031 0.000 1.131 14 W HN 0.229 nan 8.180 nan 0.000 0.530 15 E N 0.688 120.888 120.200 0.001 0.000 2.216 15 E HA -0.119 4.242 4.350 0.019 0.000 0.192 15 E C 2.256 178.777 176.600 -0.133 0.000 0.988 15 E CA 0.850 57.186 56.400 -0.107 0.000 0.834 15 E CB -0.601 29.075 29.700 -0.041 0.000 0.772 15 E HN 0.427 nan 8.360 nan 0.000 0.479 16 L N 0.647 121.814 121.223 -0.093 0.000 2.217 16 L HA -0.145 4.206 4.340 0.019 0.000 0.211 16 L C 2.542 179.347 176.870 -0.109 0.000 1.107 16 L CA 0.762 55.561 54.840 -0.068 0.000 0.783 16 L CB -0.211 41.844 42.059 -0.007 0.000 0.919 16 L HN 0.086 nan 8.230 nan 0.000 0.442 17 Q N -0.338 119.365 119.800 -0.161 0.000 2.061 17 Q HA -0.276 4.075 4.340 0.019 0.000 0.204 17 Q C 2.335 178.194 176.000 -0.236 0.000 0.984 17 Q CA 1.736 57.410 55.803 -0.214 0.000 0.846 17 Q CB -0.138 28.410 28.738 -0.316 0.000 0.902 17 Q HN 0.384 nan 8.270 nan 0.000 0.421 18 R N 0.252 120.582 120.500 -0.284 0.000 2.062 18 R HA -0.136 4.216 4.340 0.019 0.000 0.231 18 R C 2.512 178.719 176.300 -0.155 0.000 1.136 18 R CA 1.838 57.803 56.100 -0.225 0.000 0.948 18 R CB -0.212 29.947 30.300 -0.235 0.000 0.845 18 R HN 0.305 nan 8.270 nan 0.000 0.430 19 S N 0.625 116.243 115.700 -0.136 0.000 2.383 19 S HA -0.091 4.391 4.470 0.019 0.000 0.227 19 S C 2.095 176.625 174.600 -0.117 0.000 1.026 19 S CA 1.013 59.142 58.200 -0.118 0.000 0.981 19 S CB -0.421 62.716 63.200 -0.105 0.000 0.818 19 S HN 0.366 nan 8.310 nan 0.000 0.472 20 L N 1.201 122.364 121.223 -0.099 0.000 2.341 20 L HA 0.194 4.545 4.340 0.019 0.000 0.214 20 L C 3.069 179.886 176.870 -0.088 0.000 1.115 20 L CA 0.574 55.362 54.840 -0.086 0.000 0.820 20 L CB -0.920 41.101 42.059 -0.064 0.000 0.944 20 L HN 0.403 nan 8.230 nan 0.000 0.452 21 A N 1.550 124.311 122.820 -0.098 0.000 1.940 21 A HA -0.186 4.145 4.320 0.019 0.000 0.221 21 A C 0.120 177.659 177.584 -0.075 0.000 1.190 21 A CA 2.252 54.235 52.037 -0.090 0.000 0.647 21 A CB -1.740 17.199 19.000 -0.102 0.000 0.821 21 A HN 0.389 nan 8.150 nan 0.000 0.457 22 P HA 0.127 nan 4.420 nan 0.000 0.245 22 P C 1.382 178.644 177.300 -0.064 0.000 1.199 22 P CA 0.386 63.447 63.100 -0.064 0.000 0.807 22 P CB 0.061 31.722 31.700 -0.064 0.000 1.002 23 V N -0.411 119.457 119.914 -0.077 0.000 2.343 23 V HA 0.063 4.195 4.120 0.019 0.000 0.247 23 V C 1.457 177.518 176.094 -0.055 0.000 1.051 23 V CA 2.043 64.299 62.300 -0.074 0.000 1.036 23 V CB -1.106 30.662 31.823 -0.091 0.000 0.654 23 V HN 0.349 nan 8.190 nan 0.000 0.451 24 G N -1.715 107.054 108.800 -0.052 0.000 2.559 24 G HA2 0.254 4.226 3.960 0.019 0.000 0.291 24 G HA3 0.254 4.226 3.960 0.019 0.000 0.291 24 G C -1.372 173.501 174.900 -0.044 0.000 1.424 24 G CA -0.772 44.304 45.100 -0.040 0.000 0.786 24 G HN -0.024 nan 8.290 nan 0.000 0.485 25 N N 0.118 118.796 118.700 -0.037 0.000 2.414 25 N HA 0.109 4.860 4.740 0.019 0.000 0.268 25 N C -0.776 174.700 175.510 -0.057 0.000 1.286 25 N CA 0.148 53.173 53.050 -0.042 0.000 0.896 25 N CB 1.260 39.728 38.487 -0.032 0.000 1.093 25 N HN 0.360 nan 8.380 nan 0.000 0.480 26 L N 5.206 126.389 121.223 -0.068 0.000 2.298 26 L HA 0.519 4.870 4.340 0.019 0.000 0.284 26 L C -0.727 176.080 176.870 -0.105 0.000 1.013 26 L CA -0.455 54.333 54.840 -0.086 0.000 0.824 26 L CB 0.879 42.887 42.059 -0.085 0.000 1.221 26 L HN 0.349 nan 8.230 nan 0.000 0.418 27 I N 5.227 125.712 120.570 -0.141 0.000 2.339 27 I HA 0.658 4.839 4.170 0.019 0.000 0.290 27 I C -0.117 175.886 176.117 -0.191 0.000 0.994 27 I CA -0.138 61.049 61.300 -0.189 0.000 1.191 27 I CB 1.682 39.514 38.000 -0.280 0.000 1.343 27 I HN 0.774 nan 8.210 nan 0.000 0.458 28 A N 8.076 130.810 122.820 -0.143 0.000 2.330 28 A HA 0.924 5.255 4.320 0.019 0.000 0.313 28 A C -0.949 176.600 177.584 -0.058 0.000 1.124 28 A CA -0.416 51.558 52.037 -0.104 0.000 0.774 28 A CB 0.756 19.719 19.000 -0.061 0.000 1.198 28 A HN 0.655 nan 8.150 nan 0.000 0.465 29 L N 2.218 123.419 121.223 -0.035 0.000 2.409 29 L HA 0.628 4.979 4.340 0.019 0.000 0.262 29 L C -0.798 176.173 176.870 0.168 0.000 0.992 29 L CA -0.922 53.963 54.840 0.074 0.000 0.817 29 L CB 2.509 44.624 42.059 0.094 0.000 1.350 29 L HN 0.893 nan 8.230 nan 0.000 0.411 30 D N 0.143 120.654 120.400 0.186 0.000 2.687 30 D HA 0.366 5.017 4.640 0.019 0.000 0.264 30 D C 0.872 177.258 176.300 0.143 0.000 1.091 30 D CA -0.551 53.551 54.000 0.170 0.000 1.123 30 D CB 0.691 41.574 40.800 0.137 0.000 1.407 30 D HN 0.219 nan 8.370 nan 0.000 0.591 31 V N -0.982 118.949 119.914 0.029 0.000 2.233 31 V HA -0.302 3.829 4.120 0.019 0.000 0.252 31 V C 1.638 177.685 176.094 -0.079 0.000 1.063 31 V CA 1.825 64.073 62.300 -0.088 0.000 1.032 31 V CB -1.460 30.158 31.823 -0.341 0.000 0.645 31 V HN 0.597 nan 8.190 nan 0.000 0.446 32 H N 0.496 119.618 119.070 0.086 0.000 2.612 32 H HA 0.311 4.878 4.556 0.019 0.000 0.285 32 H C 0.791 176.176 175.328 0.095 0.000 1.066 32 H CA 0.349 56.443 56.048 0.076 0.000 1.180 32 H CB -0.303 29.493 29.762 0.057 0.000 1.312 32 H HN 0.463 nan 8.280 nan 0.000 0.606 33 S N 0.834 116.655 115.700 0.201 0.000 2.510 33 S HA 0.077 4.559 4.470 0.019 0.000 0.279 33 S C 1.182 175.892 174.600 0.183 0.000 1.284 33 S CA -0.268 58.053 58.200 0.201 0.000 1.059 33 S CB 1.302 64.640 63.200 0.230 0.000 0.901 33 S HN 0.446 nan 8.310 nan 0.000 0.491 34 K N 2.581 123.080 120.400 0.165 0.000 2.214 34 K HA 0.121 4.452 4.320 0.019 0.000 0.201 34 K C 1.275 177.941 176.600 0.109 0.000 1.049 34 K CA 0.393 56.755 56.287 0.125 0.000 0.978 34 K CB 0.155 32.717 32.500 0.103 0.000 0.842 34 K HN 0.463 nan 8.250 nan 0.000 0.474 35 E N -0.250 120.037 120.200 0.146 0.000 2.437 35 E HA 0.174 4.535 4.350 0.019 0.000 0.189 35 E C -1.183 175.468 176.600 0.086 0.000 1.054 35 E CA -0.032 56.437 56.400 0.114 0.000 0.874 35 E CB 0.271 30.062 29.700 0.152 0.000 1.011 35 E HN 0.028 nan 8.360 nan 0.000 0.474 36 F N -1.292 118.702 119.950 0.072 0.000 2.637 36 F HA 0.069 4.607 4.527 0.019 0.000 0.316 36 F C -1.034 174.839 175.800 0.121 0.000 1.023 36 F CA -1.077 56.977 58.000 0.089 0.000 1.071 36 F CB 0.676 39.728 39.000 0.087 0.000 1.319 36 F HN -0.193 nan 8.300 nan 0.000 0.541 37 C N 3.197 122.702 119.300 0.342 0.000 2.492 37 C HA 0.546 5.017 4.460 0.019 0.000 0.362 37 C C 1.275 176.475 174.990 0.350 0.000 1.207 37 C CA 0.550 59.725 59.018 0.261 0.000 1.626 37 C CB -1.307 26.522 27.740 0.149 0.000 2.239 37 C HN 0.930 nan 8.230 nan 0.000 0.547 38 G N 3.562 112.561 108.800 0.333 0.000 3.805 38 G HA2 0.125 4.096 3.960 0.019 0.000 0.290 38 G HA3 0.125 4.096 3.960 0.019 0.000 0.290 38 G C -0.012 175.046 174.900 0.264 0.000 1.077 38 G CA 0.052 45.403 45.100 0.420 0.000 0.852 38 G HN 0.724 nan 8.290 nan 0.000 0.531 39 D N 0.429 120.931 120.400 0.168 0.000 2.456 39 D HA 0.236 4.887 4.640 0.019 0.000 0.219 39 D C 0.729 177.101 176.300 0.120 0.000 1.126 39 D CA -0.950 53.120 54.000 0.117 0.000 0.890 39 D CB 0.321 41.157 40.800 0.058 0.000 1.025 39 D HN -0.009 nan 8.370 nan 0.000 0.511 40 F N 1.312 121.203 119.950 -0.100 0.000 2.333 40 F HA -0.153 4.386 4.527 0.021 0.000 0.300 40 F C 2.587 178.355 175.800 -0.054 0.000 1.083 40 F CA 0.822 58.758 58.000 -0.106 0.000 1.395 40 F CB -0.456 38.494 39.000 -0.083 0.000 1.056 40 F HN 0.352 nan 8.300 nan 0.000 0.529 41 S N -1.225 114.537 115.700 0.104 0.000 2.603 41 S HA -0.081 4.400 4.470 0.019 0.000 0.229 41 S C 0.711 175.312 174.600 0.002 0.000 0.972 41 S CA 0.290 58.520 58.200 0.050 0.000 0.935 41 S CB -0.621 62.608 63.200 0.049 0.000 0.769 41 S HN 0.298 nan 8.310 nan 0.000 0.536 42 N N 1.629 120.311 118.700 -0.029 0.000 2.746 42 N HA 0.434 5.185 4.740 0.019 0.000 0.250 42 N C -2.486 172.951 175.510 -0.123 0.000 1.146 42 N CA -2.406 50.612 53.050 -0.054 0.000 0.828 42 N CB 1.587 40.056 38.487 -0.030 0.000 1.158 42 N HN -0.090 nan 8.380 nan 0.000 0.519 43 P HA -0.127 nan 4.420 nan 0.000 0.215 43 P C 0.910 178.104 177.300 -0.177 0.000 1.153 43 P CA 1.303 64.276 63.100 -0.212 0.000 0.853 43 P CB 0.417 32.024 31.700 -0.154 0.000 0.788 44 K N -0.791 119.544 120.400 -0.109 0.000 2.148 44 K HA -0.025 4.307 4.320 0.019 0.000 0.204 44 K C 2.279 178.842 176.600 -0.063 0.000 1.050 44 K CA 1.510 57.751 56.287 -0.075 0.000 0.942 44 K CB -0.974 31.496 32.500 -0.050 0.000 0.724 44 K HN 0.196 nan 8.250 nan 0.000 0.446 45 G N 1.595 110.355 108.800 -0.066 0.000 2.434 45 G HA2 -0.225 3.746 3.960 0.019 0.000 0.214 45 G HA3 -0.225 3.746 3.960 0.019 0.000 0.214 45 G C 1.662 176.545 174.900 -0.030 0.000 1.202 45 G CA 1.253 46.333 45.100 -0.034 0.000 0.788 45 G HN 0.231 nan 8.290 nan 0.000 0.539 46 V N -0.650 119.185 119.914 -0.131 0.000 2.490 46 V HA 0.062 4.193 4.120 0.019 0.000 0.250 46 V C 2.912 178.936 176.094 -0.116 0.000 1.061 46 V CA 1.928 64.100 62.300 -0.213 0.000 1.064 46 V CB -1.062 30.327 31.823 -0.723 0.000 0.670 46 V HN 0.423 nan 8.190 nan 0.000 0.461 47 A N 0.229 122.972 122.820 -0.128 0.000 1.902 47 A HA -0.224 4.107 4.320 0.019 0.000 0.217 47 A C 2.333 179.927 177.584 0.016 0.000 1.181 47 A CA 1.892 53.894 52.037 -0.059 0.000 0.623 47 A CB -0.703 18.252 19.000 -0.075 0.000 0.818 47 A HN 0.670 nan 8.150 nan 0.000 0.443 48 E N -0.349 119.862 120.200 0.019 0.000 2.085 48 E HA -0.201 4.160 4.350 0.019 0.000 0.194 48 E C 2.143 178.807 176.600 0.108 0.000 0.994 48 E CA 1.930 58.358 56.400 0.046 0.000 0.801 48 E CB -0.160 29.556 29.700 0.025 0.000 0.743 48 E HN 0.787 nan 8.360 nan 0.000 0.453 49 T N -1.841 112.819 114.554 0.177 0.000 2.867 49 T HA -0.077 4.285 4.350 0.019 0.000 0.268 49 T C 1.986 176.856 174.700 0.283 0.000 1.057 49 T CA 1.108 63.400 62.100 0.318 0.000 1.136 49 T CB -0.431 68.724 68.868 0.479 0.000 0.874 49 T HN -0.012 nan 8.240 nan 0.000 0.466 50 V N 1.979 122.035 119.914 0.237 0.000 2.237 50 V HA -0.159 3.972 4.120 0.019 0.000 0.245 50 V C 3.065 179.235 176.094 0.125 0.000 1.046 50 V CA 1.920 64.330 62.300 0.184 0.000 1.007 50 V CB -0.698 31.223 31.823 0.163 0.000 0.638 50 V HN 0.426 nan 8.190 nan 0.000 0.445 51 R N -0.035 120.524 120.500 0.098 0.000 2.113 51 R HA -0.262 4.089 4.340 0.019 0.000 0.244 51 R C 2.479 178.834 176.300 0.091 0.000 1.142 51 R CA 2.084 58.228 56.100 0.073 0.000 0.953 51 R CB -0.472 29.858 30.300 0.050 0.000 0.860 51 R HN 0.457 nan 8.270 nan 0.000 0.438 52 K N 0.573 121.048 120.400 0.124 0.000 2.063 52 K HA -0.128 4.203 4.320 0.019 0.000 0.208 52 K C 2.054 178.770 176.600 0.194 0.000 1.048 52 K CA 1.302 57.679 56.287 0.151 0.000 0.928 52 K CB 0.001 32.604 32.500 0.171 0.000 0.713 52 K HN 0.133 nan 8.250 nan 0.000 0.442 53 L N -0.060 121.290 121.223 0.211 0.000 2.354 53 L HA 0.086 4.438 4.340 0.019 0.000 0.212 53 L C 0.147 177.065 176.870 0.080 0.000 1.091 53 L CA 0.128 55.053 54.840 0.142 0.000 0.828 53 L CB 0.054 42.143 42.059 0.050 0.000 0.973 53 L HN 0.146 nan 8.230 nan 0.000 0.461 54 R N -1.012 119.535 120.500 0.078 0.000 3.267 54 R HA -0.116 4.235 4.340 0.019 0.000 0.254 54 R C -2.298 174.030 176.300 0.046 0.000 0.993 54 R CA -0.110 56.025 56.100 0.058 0.000 0.670 54 R CB -2.262 28.068 30.300 0.050 0.000 1.125 54 R HN 0.282 nan 8.270 nan 0.000 0.434 55 P HA 0.019 nan 4.420 nan 0.000 0.272 55 P C 0.124 177.459 177.300 0.058 0.000 1.223 55 P CA -0.095 63.025 63.100 0.033 0.000 0.784 55 P CB 0.662 32.376 31.700 0.023 0.000 0.923 56 D N 0.045 120.482 120.400 0.062 0.000 2.162 56 D HA 0.026 4.677 4.640 0.019 0.000 0.203 56 D C 0.438 176.833 176.300 0.157 0.000 0.967 56 D CA 1.292 55.352 54.000 0.101 0.000 0.840 56 D CB 0.340 41.192 40.800 0.086 0.000 0.972 56 D HN 0.123 nan 8.370 nan 0.000 0.482 57 V N 1.184 121.171 119.914 0.121 0.000 2.760 57 V HA 0.385 4.516 4.120 0.019 0.000 0.309 57 V C -0.420 175.732 176.094 0.097 0.000 1.077 57 V CA -0.737 61.654 62.300 0.152 0.000 0.910 57 V CB 2.856 34.736 31.823 0.095 0.000 1.008 57 V HN -0.120 nan 8.190 nan 0.000 0.424 58 I N 3.870 124.520 120.570 0.134 0.000 2.382 58 I HA 0.484 4.666 4.170 0.019 0.000 0.286 58 I C -0.761 175.446 176.117 0.150 0.000 1.002 58 I CA -0.771 60.600 61.300 0.119 0.000 1.135 58 I CB 1.980 40.085 38.000 0.174 0.000 1.288 58 I HN 0.275 nan 8.210 nan 0.000 0.448 59 V N 6.240 126.227 119.914 0.121 0.000 2.347 59 V HA 0.236 4.367 4.120 0.019 0.000 0.280 59 V C 0.227 176.496 176.094 0.290 0.000 1.021 59 V CA -0.648 61.766 62.300 0.190 0.000 0.847 59 V CB 1.476 33.403 31.823 0.175 0.000 0.990 59 V HN 0.745 nan 8.190 nan 0.000 0.444 60 N N 4.144 123.083 118.700 0.398 0.000 2.645 60 N HA 0.323 5.074 4.740 0.019 0.000 0.233 60 N C 0.627 176.410 175.510 0.454 0.000 1.058 60 N CA 0.011 53.358 53.050 0.496 0.000 0.942 60 N CB 1.537 40.385 38.487 0.601 0.000 1.210 60 N HN 0.759 nan 8.380 nan 0.000 0.512 61 A N 2.676 125.677 122.820 0.302 0.000 2.267 61 A HA 0.320 4.651 4.320 0.019 0.000 0.213 61 A C 0.985 178.579 177.584 0.017 0.000 1.192 61 A CA -0.054 52.072 52.037 0.149 0.000 0.851 61 A CB 0.104 19.122 19.000 0.030 0.000 0.881 61 A HN 0.658 nan 8.150 nan 0.000 0.494 62 A N -0.207 122.552 122.820 -0.101 0.000 2.407 62 A HA 0.666 4.997 4.320 0.019 0.000 0.248 62 A C 0.418 177.810 177.584 -0.320 0.000 1.082 62 A CA 0.570 52.380 52.037 -0.378 0.000 0.785 62 A CB 0.076 18.476 19.000 -0.999 0.000 1.020 62 A HN 1.815 nan 8.150 nan 0.000 0.489 63 A N 0.430 123.139 122.820 -0.185 0.000 2.483 63 A HA 0.568 4.899 4.320 0.019 0.000 0.294 63 A C -1.282 176.370 177.584 0.114 0.000 1.077 63 A CA -0.567 51.491 52.037 0.035 0.000 0.633 63 A CB 0.442 19.530 19.000 0.147 0.000 1.318 63 A HN 1.212 nan 8.150 nan 0.000 0.455 64 H N 1.079 120.220 119.070 0.119 0.000 2.541 64 H HA 0.596 5.163 4.556 0.019 0.000 0.316 64 H C 0.339 175.776 175.328 0.183 0.000 1.043 64 H CA 0.701 56.821 56.048 0.119 0.000 1.232 64 H CB 1.269 31.111 29.762 0.133 0.000 1.406 64 H HN 0.881 nan 8.280 nan 0.000 0.469 65 T N 1.188 115.930 114.554 0.314 0.000 3.209 65 T HA 0.363 4.724 4.350 0.019 0.000 0.295 65 T C 0.639 175.301 174.700 -0.065 0.000 0.977 65 T CA -0.057 62.089 62.100 0.075 0.000 0.922 65 T CB -0.066 68.803 68.868 0.002 0.000 1.152 65 T HN 0.516 nan 8.240 nan 0.000 0.527 66 A N 1.749 124.648 122.820 0.131 0.000 3.004 66 A HA 0.637 4.969 4.320 0.019 0.000 0.286 66 A C 1.550 179.209 177.584 0.125 0.000 1.632 66 A CA -0.442 51.634 52.037 0.065 0.000 1.339 66 A CB -0.696 18.314 19.000 0.017 0.000 1.136 66 A HN 0.294 nan 8.150 nan 0.000 0.577 67 V N 1.284 121.163 119.914 -0.058 0.000 2.250 67 V HA -0.279 3.852 4.120 0.019 0.000 0.250 67 V C 2.156 178.290 176.094 0.066 0.000 1.060 67 V CA 2.554 64.826 62.300 -0.047 0.000 1.030 67 V CB -0.504 31.242 31.823 -0.128 0.000 0.643 67 V HN 0.726 nan 8.190 nan 0.000 0.445 68 D N -0.492 119.936 120.400 0.046 0.000 2.097 68 D HA -0.144 4.507 4.640 0.019 0.000 0.197 68 D C 2.181 178.518 176.300 0.061 0.000 0.984 68 D CA 1.199 55.228 54.000 0.049 0.000 0.826 68 D CB -0.304 40.510 40.800 0.025 0.000 0.973 68 D HN 0.379 nan 8.370 nan 0.000 0.460 69 K N 0.960 121.405 120.400 0.075 0.000 2.103 69 K HA -0.138 4.194 4.320 0.019 0.000 0.207 69 K C 2.010 178.692 176.600 0.138 0.000 1.048 69 K CA 1.172 57.521 56.287 0.103 0.000 0.930 69 K CB -0.044 32.520 32.500 0.106 0.000 0.716 69 K HN -0.001 nan 8.250 nan 0.000 0.444 70 A N 1.705 124.615 122.820 0.150 0.000 1.948 70 A HA -0.195 4.136 4.320 0.019 0.000 0.220 70 A C 1.843 179.437 177.584 0.018 0.000 1.177 70 A CA 1.670 53.708 52.037 0.002 0.000 0.636 70 A CB -0.397 18.553 19.000 -0.084 0.000 0.815 70 A HN 0.374 nan 8.150 nan 0.000 0.449 71 E N 0.522 120.751 120.200 0.048 0.000 2.110 71 E HA -0.136 4.225 4.350 0.019 0.000 0.193 71 E C 2.354 178.975 176.600 0.035 0.000 0.988 71 E CA 1.590 58.015 56.400 0.042 0.000 0.804 71 E CB -0.478 29.250 29.700 0.047 0.000 0.745 71 E HN 0.740 nan 8.360 nan 0.000 0.458 72 S N 0.616 116.342 115.700 0.044 0.000 2.395 72 S HA -0.089 4.392 4.470 0.019 0.000 0.225 72 S C 1.284 175.911 174.600 0.045 0.000 1.027 72 S CA 0.640 58.865 58.200 0.041 0.000 0.965 72 S CB 0.092 63.318 63.200 0.044 0.000 0.812 72 S HN 0.034 nan 8.310 nan 0.000 0.482 73 E N 1.791 122.027 120.200 0.060 0.000 3.568 73 E HA 0.301 4.662 4.350 0.019 0.000 0.213 73 E C -2.190 174.431 176.600 0.036 0.000 1.197 73 E CA -2.383 54.060 56.400 0.071 0.000 1.126 73 E CB 0.832 30.606 29.700 0.124 0.000 1.285 73 E HN 0.139 nan 8.360 nan 0.000 0.418 74 P HA -0.027 nan 4.420 nan 0.000 0.219 74 P C 0.662 177.950 177.300 -0.020 0.000 1.154 74 P CA 0.765 63.849 63.100 -0.025 0.000 0.826 74 P CB 0.475 32.171 31.700 -0.007 0.000 0.795 75 E N -0.301 119.902 120.200 0.005 0.000 2.160 75 E HA -0.158 4.203 4.350 0.019 0.000 0.195 75 E C 1.989 178.605 176.600 0.026 0.000 0.991 75 E CA 0.641 57.047 56.400 0.011 0.000 0.810 75 E CB -0.638 29.071 29.700 0.015 0.000 0.742 75 E HN 0.121 nan 8.360 nan 0.000 0.466 76 L N 0.727 121.980 121.223 0.050 0.000 2.044 76 L HA -0.081 4.270 4.340 0.019 0.000 0.205 76 L C 2.256 179.202 176.870 0.127 0.000 1.075 76 L CA 1.684 56.588 54.840 0.106 0.000 0.747 76 L CB -0.451 41.711 42.059 0.171 0.000 0.903 76 L HN 0.055 nan 8.230 nan 0.000 0.435 77 A N -0.944 121.870 122.820 -0.009 0.000 1.908 77 A HA -0.324 4.007 4.320 0.019 0.000 0.218 77 A C 2.249 179.831 177.584 -0.002 0.000 1.181 77 A CA 1.967 53.910 52.037 -0.156 0.000 0.627 77 A CB -0.793 17.960 19.000 -0.411 0.000 0.818 77 A HN 0.574 nan 8.150 nan 0.000 0.445 78 Q N -0.729 119.067 119.800 -0.008 0.000 2.077 78 Q HA -0.189 4.163 4.340 0.019 0.000 0.206 78 Q C 1.855 177.870 176.000 0.025 0.000 0.989 78 Q CA 1.953 57.759 55.803 0.005 0.000 0.853 78 Q CB -0.537 28.199 28.738 -0.004 0.000 0.907 78 Q HN 0.500 nan 8.270 nan 0.000 0.418 79 L N -0.778 120.468 121.223 0.038 0.000 2.042 79 L HA -0.172 4.179 4.340 0.019 0.000 0.210 79 L C 1.859 178.767 176.870 0.064 0.000 1.076 79 L CA 1.544 56.406 54.840 0.037 0.000 0.749 79 L CB -0.492 41.594 42.059 0.046 0.000 0.893 79 L HN 0.313 nan 8.230 nan 0.000 0.432 80 L N -0.966 120.341 121.223 0.141 0.000 2.071 80 L HA -0.038 4.313 4.340 0.019 0.000 0.201 80 L C 2.048 179.089 176.870 0.285 0.000 1.076 80 L CA 1.346 56.339 54.840 0.254 0.000 0.755 80 L CB -0.883 41.355 42.059 0.299 0.000 0.915 80 L HN 0.262 nan 8.230 nan 0.000 0.445 81 N N -0.957 117.867 118.700 0.207 0.000 2.463 81 N HA 0.065 4.816 4.740 0.019 0.000 0.181 81 N C 1.170 176.745 175.510 0.108 0.000 1.078 81 N CA 0.987 54.148 53.050 0.185 0.000 0.902 81 N CB 0.510 39.072 38.487 0.125 0.000 0.970 81 N HN 0.373 nan 8.380 nan 0.000 0.451 82 A N -0.346 122.506 122.820 0.054 0.000 1.949 82 A HA 0.153 4.485 4.320 0.019 0.000 0.200 82 A C 2.059 179.622 177.584 -0.036 0.000 1.832 82 A CA 0.463 52.501 52.037 0.001 0.000 1.004 82 A CB -0.480 18.513 19.000 -0.011 0.000 1.102 82 A HN 0.107 nan 8.150 nan 0.000 0.595 83 T N 0.800 115.334 114.554 -0.034 0.000 2.652 83 T HA -0.117 4.244 4.350 0.019 0.000 0.267 83 T C 2.172 176.800 174.700 -0.120 0.000 1.039 83 T CA 2.097 64.159 62.100 -0.064 0.000 1.153 83 T CB -0.376 68.464 68.868 -0.048 0.000 0.863 83 T HN 0.333 nan 8.240 nan 0.000 0.428 84 S N 0.695 116.301 115.700 -0.157 0.000 2.368 84 S HA -0.075 4.406 4.470 0.019 0.000 0.225 84 S C 2.356 176.722 174.600 -0.390 0.000 1.030 84 S CA 0.804 58.786 58.200 -0.363 0.000 0.999 84 S CB -0.487 62.349 63.200 -0.607 0.000 0.844 84 S HN 0.283 nan 8.310 nan 0.000 0.459 85 V N 1.685 121.463 119.914 -0.227 0.000 2.295 85 V HA -0.200 3.931 4.120 0.019 0.000 0.246 85 V C 2.418 178.401 176.094 -0.184 0.000 1.049 85 V CA 1.981 64.159 62.300 -0.203 0.000 1.024 85 V CB -0.658 31.026 31.823 -0.232 0.000 0.648 85 V HN 0.518 nan 8.190 nan 0.000 0.447 86 E N 0.296 120.408 120.200 -0.146 0.000 2.070 86 E HA -0.276 4.086 4.350 0.019 0.000 0.197 86 E C 2.249 178.780 176.600 -0.114 0.000 1.004 86 E CA 1.635 57.965 56.400 -0.117 0.000 0.805 86 E CB -0.269 29.376 29.700 -0.091 0.000 0.744 86 E HN 0.561 nan 8.360 nan 0.000 0.451 87 A N 1.088 123.827 122.820 -0.135 0.000 1.858 87 A HA -0.184 4.147 4.320 0.019 0.000 0.216 87 A C 2.239 179.751 177.584 -0.119 0.000 1.190 87 A CA 1.422 53.383 52.037 -0.127 0.000 0.617 87 A CB -0.752 18.154 19.000 -0.157 0.000 0.827 87 A HN 0.382 nan 8.150 nan 0.000 0.443 88 I N -0.364 120.108 120.570 -0.163 0.000 2.194 88 I HA -0.364 3.818 4.170 0.019 0.000 0.246 88 I C 2.944 179.040 176.117 -0.036 0.000 1.093 88 I CA 1.191 62.429 61.300 -0.102 0.000 1.355 88 I CB -0.229 37.690 38.000 -0.135 0.000 1.046 88 I HN 0.416 nan 8.210 nan 0.000 0.413 89 A N 0.311 123.093 122.820 -0.064 0.000 1.855 89 A HA -0.268 4.063 4.320 0.019 0.000 0.215 89 A C 2.363 179.925 177.584 -0.037 0.000 1.191 89 A CA 1.879 53.888 52.037 -0.046 0.000 0.613 89 A CB -0.568 18.386 19.000 -0.077 0.000 0.829 89 A HN 0.340 nan 8.150 nan 0.000 0.442 90 K N -0.368 120.004 120.400 -0.048 0.000 2.152 90 K HA -0.104 4.227 4.320 0.019 0.000 0.206 90 K C 2.050 178.634 176.600 -0.028 0.000 1.048 90 K CA 1.197 57.460 56.287 -0.040 0.000 0.933 90 K CB -0.272 32.201 32.500 -0.045 0.000 0.721 90 K HN 0.400 nan 8.250 nan 0.000 0.447 91 A N 0.953 123.760 122.820 -0.021 0.000 1.872 91 A HA 0.001 4.332 4.320 0.019 0.000 0.214 91 A C 2.332 179.920 177.584 0.008 0.000 1.187 91 A CA 1.476 53.511 52.037 -0.003 0.000 0.614 91 A CB -0.804 18.201 19.000 0.008 0.000 0.826 91 A HN 0.423 nan 8.150 nan 0.000 0.442 92 A N 0.339 123.167 122.820 0.014 0.000 1.917 92 A HA -0.263 4.068 4.320 0.019 0.000 0.219 92 A C 2.041 179.617 177.584 -0.013 0.000 1.182 92 A CA 1.889 53.937 52.037 0.018 0.000 0.633 92 A CB -0.812 18.207 19.000 0.032 0.000 0.819 92 A HN 0.648 nan 8.150 nan 0.000 0.448 93 N N -0.344 118.339 118.700 -0.028 0.000 2.381 93 N HA -0.141 4.610 4.740 0.019 0.000 0.182 93 N C 1.505 176.992 175.510 -0.038 0.000 1.025 93 N CA 1.290 54.312 53.050 -0.047 0.000 0.888 93 N CB -0.059 38.400 38.487 -0.046 0.000 0.965 93 N HN 0.686 nan 8.380 nan 0.000 0.438 94 E N -0.676 119.510 120.200 -0.022 0.000 2.072 94 E HA -0.086 4.275 4.350 0.019 0.000 0.190 94 E C 1.697 178.290 176.600 -0.011 0.000 0.982 94 E CA 1.648 58.039 56.400 -0.015 0.000 0.803 94 E CB 0.005 29.701 29.700 -0.007 0.000 0.755 94 E HN 0.477 nan 8.360 nan 0.000 0.453 95 T N -2.577 111.974 114.554 -0.004 0.000 3.081 95 T HA 0.199 4.560 4.350 0.019 0.000 0.255 95 T C 1.504 176.198 174.700 -0.008 0.000 1.113 95 T CA 0.289 62.391 62.100 0.003 0.000 1.082 95 T CB 0.423 69.303 68.868 0.020 0.000 0.939 95 T HN 0.281 nan 8.240 nan 0.000 0.506 96 G N 1.321 110.100 108.800 -0.034 0.000 2.160 96 G HA2 0.023 3.994 3.960 0.019 0.000 0.244 96 G HA3 0.023 3.994 3.960 0.019 0.000 0.244 96 G C 0.132 174.976 174.900 -0.093 0.000 1.022 96 G CA -0.205 44.851 45.100 -0.073 0.000 0.741 96 G HN 1.100 nan 8.290 nan 0.000 0.508 97 A N -0.757 122.031 122.820 -0.053 0.000 2.316 97 A HA 0.654 4.985 4.320 0.019 0.000 0.284 97 A C 0.153 177.716 177.584 -0.034 0.000 1.115 97 A CA -0.552 51.490 52.037 0.009 0.000 0.812 97 A CB 0.544 19.581 19.000 0.061 0.000 1.064 97 A HN 0.629 nan 8.150 nan 0.000 0.489 98 W N 1.615 122.933 121.300 0.030 0.000 2.303 98 W HA 0.422 5.093 4.660 0.019 0.000 0.318 98 W C -0.240 176.307 176.519 0.045 0.000 1.362 98 W CA 0.312 57.677 57.345 0.033 0.000 1.234 98 W CB 0.998 30.474 29.460 0.026 0.000 1.248 98 W HN 0.356 nan 8.180 nan 0.000 0.546 99 V N 6.007 126.086 119.914 0.274 0.000 2.347 99 V HA 0.281 4.412 4.120 0.019 0.000 0.280 99 V C -0.167 176.069 176.094 0.237 0.000 1.021 99 V CA -0.955 61.477 62.300 0.221 0.000 0.847 99 V CB 0.938 32.847 31.823 0.145 0.000 0.990 99 V HN 0.219 nan 8.190 nan 0.000 0.444 100 V N 4.939 124.956 119.914 0.172 0.000 2.427 100 V HA 0.563 4.694 4.120 0.019 0.000 0.286 100 V C -0.525 175.597 176.094 0.046 0.000 1.034 100 V CA -0.491 61.819 62.300 0.016 0.000 0.893 100 V CB 1.475 33.277 31.823 -0.034 0.000 0.982 100 V HN 0.969 nan 8.190 nan 0.000 0.452 101 H N 3.427 122.332 119.070 -0.276 0.000 3.029 101 H HA 0.571 5.139 4.556 0.019 0.000 0.358 101 H C -1.862 173.297 175.328 -0.282 0.000 1.129 101 H CA -0.748 55.214 56.048 -0.142 0.000 1.230 101 H CB 1.325 31.084 29.762 -0.005 0.000 1.827 101 H HN 0.511 nan 8.280 nan 0.000 0.530 102 Y N 2.001 122.066 120.300 -0.392 0.000 2.387 102 Y HA 0.574 5.137 4.550 0.021 0.000 0.336 102 Y C 0.647 176.286 175.900 -0.436 0.000 1.067 102 Y CA -0.298 57.664 58.100 -0.229 0.000 1.114 102 Y CB 2.118 40.562 38.460 -0.028 0.000 1.208 102 Y HN 0.583 nan 8.280 nan 0.000 0.458 103 S N 0.331 116.016 115.700 -0.025 0.000 2.851 103 S HA 0.730 5.211 4.470 0.019 0.000 0.313 103 S C -0.961 173.681 174.600 0.070 0.000 1.163 103 S CA -0.499 57.685 58.200 -0.027 0.000 0.850 103 S CB 1.871 65.064 63.200 -0.011 0.000 1.245 103 S HN 0.677 nan 8.310 nan 0.000 0.558 104 T N -0.279 114.298 114.554 0.039 0.000 2.906 104 T HA 0.347 4.708 4.350 0.019 0.000 0.295 104 T C 0.273 175.050 174.700 0.128 0.000 1.075 104 T CA -0.230 61.926 62.100 0.094 0.000 1.005 104 T CB 1.250 70.184 68.868 0.110 0.000 1.136 104 T HN 0.739 nan 8.240 nan 0.000 0.498 105 D N 1.688 122.198 120.400 0.184 0.000 2.312 105 D HA -0.130 4.521 4.640 0.019 0.000 0.211 105 D C 0.909 177.469 176.300 0.434 0.000 0.964 105 D CA 0.860 55.023 54.000 0.273 0.000 0.877 105 D CB -0.099 40.831 40.800 0.217 0.000 0.924 105 D HN 0.551 nan 8.370 nan 0.000 0.515 106 Y N 1.206 121.622 120.300 0.193 0.000 2.569 106 Y HA -0.060 4.501 4.550 0.019 0.000 0.293 106 Y C 2.594 178.529 175.900 0.058 0.000 1.144 106 Y CA -0.617 57.596 58.100 0.188 0.000 1.321 106 Y CB -0.769 37.892 38.460 0.335 0.000 0.982 106 Y HN -0.090 nan 8.280 nan 0.000 0.558 107 V N -0.552 119.437 119.914 0.125 0.000 2.317 107 V HA -0.304 3.827 4.120 0.019 0.000 0.251 107 V C 1.075 177.053 176.094 -0.193 0.000 1.065 107 V CA 1.342 63.598 62.300 -0.073 0.000 1.049 107 V CB -0.664 31.083 31.823 -0.126 0.000 0.651 107 V HN 0.073 nan 8.190 nan 0.000 0.450 108 F N 1.071 120.931 119.950 -0.150 0.000 2.382 108 F HA 0.356 4.894 4.527 0.018 0.000 0.331 108 F C -1.400 174.245 175.800 -0.257 0.000 1.121 108 F CA -2.126 55.661 58.000 -0.354 0.000 1.183 108 F CB 0.504 39.098 39.000 -0.677 0.000 1.207 108 F HN 0.009 nan 8.300 nan 0.000 0.555 109 P HA 0.197 nan 4.420 nan 0.000 0.282 109 P C 0.116 177.464 177.300 0.081 0.000 1.287 109 P CA -0.262 62.836 63.100 -0.004 0.000 0.792 109 P CB 0.731 32.429 31.700 -0.003 0.000 1.163 110 G N 0.133 109.011 108.800 0.129 0.000 2.707 110 G HA2 -0.074 3.898 3.960 0.019 0.000 0.192 110 G HA3 -0.074 3.898 3.960 0.019 0.000 0.192 110 G C -0.011 175.104 174.900 0.360 0.000 1.471 110 G CA 1.885 47.113 45.100 0.214 0.000 0.865 110 G HN 0.889 nan 8.290 nan 0.000 0.529 111 T N -0.944 113.770 114.554 0.267 0.000 2.835 111 T HA 0.072 4.433 4.350 0.019 0.000 0.469 111 T C 0.942 175.773 174.700 0.218 0.000 0.780 111 T CA 1.069 63.323 62.100 0.257 0.000 2.422 111 T CB -1.850 67.199 68.868 0.301 0.000 1.640 111 T HN 1.614 nan 8.240 nan 0.000 0.525 112 G N 1.982 110.837 108.800 0.092 0.000 2.332 112 G HA2 0.354 4.325 3.960 0.019 0.000 0.311 112 G HA3 0.354 4.325 3.960 0.019 0.000 0.311 112 G C 0.707 175.467 174.900 -0.232 0.000 1.392 112 G CA 0.567 45.637 45.100 -0.051 0.000 1.110 112 G HN 0.990 nan 8.290 nan 0.000 0.594 113 D N -1.859 118.369 120.400 -0.287 0.000 4.555 113 D HA -0.213 4.439 4.640 0.019 0.000 0.183 113 D C 0.908 176.971 176.300 -0.395 0.000 0.666 113 D CA 1.538 55.341 54.000 -0.328 0.000 1.462 113 D CB -0.957 39.706 40.800 -0.228 0.000 0.915 113 D HN 0.248 nan 8.370 nan 0.000 0.477 114 I N 3.917 124.236 120.570 -0.418 0.000 2.588 114 I HA 0.158 4.339 4.170 0.019 0.000 0.283 114 I C -1.818 173.906 176.117 -0.655 0.000 1.119 114 I CA -1.095 59.946 61.300 -0.431 0.000 1.419 114 I CB 0.270 38.073 38.000 -0.328 0.000 1.394 114 I HN 0.073 nan 8.210 nan 0.000 0.562 115 P HA 0.121 nan 4.420 nan 0.000 0.284 115 P C -1.095 175.968 177.300 -0.394 0.000 1.253 115 P CA -0.407 62.407 63.100 -0.478 0.000 0.800 115 P CB 0.366 31.919 31.700 -0.245 0.000 0.961 116 W N 1.588 122.745 121.300 -0.239 0.000 2.238 116 W HA 0.266 4.937 4.660 0.018 0.000 0.321 116 W C 0.816 177.347 176.519 0.021 0.000 1.293 116 W CA -0.287 56.850 57.345 -0.347 0.000 1.204 116 W CB 0.560 29.366 29.460 -1.090 0.000 1.167 116 W HN 0.288 nan 8.180 nan 0.000 0.553 117 Q N 1.136 121.212 119.800 0.460 0.000 2.297 117 Q HA 0.122 4.473 4.340 0.019 0.000 0.269 117 Q C 0.727 176.865 176.000 0.229 0.000 1.051 117 Q CA -0.777 55.201 55.803 0.292 0.000 0.869 117 Q CB 1.909 30.748 28.738 0.169 0.000 1.346 117 Q HN 0.461 nan 8.270 nan 0.000 0.457 118 E N -0.304 119.762 120.200 -0.223 0.000 2.106 118 E HA -0.141 4.221 4.350 0.019 0.000 0.192 118 E C 1.143 177.729 176.600 -0.022 0.000 0.984 118 E CA 1.700 57.937 56.400 -0.272 0.000 0.806 118 E CB 0.190 29.713 29.700 -0.296 0.000 0.750 118 E HN 0.672 nan 8.360 nan 0.000 0.458 119 T N -1.176 113.391 114.554 0.022 0.000 3.244 119 T HA 0.119 4.480 4.350 0.019 0.000 0.254 119 T C 0.071 174.833 174.700 0.103 0.000 1.024 119 T CA -0.479 61.647 62.100 0.043 0.000 0.920 119 T CB 0.076 68.958 68.868 0.024 0.000 1.042 119 T HN -0.206 nan 8.240 nan 0.000 0.572 120 D N 1.967 122.491 120.400 0.207 0.000 2.348 120 D HA 0.575 5.226 4.640 0.019 0.000 0.249 120 D C 0.308 176.679 176.300 0.118 0.000 1.110 120 D CA -0.378 53.794 54.000 0.286 0.000 0.967 120 D CB 1.370 42.545 40.800 0.626 0.000 1.139 120 D HN 0.448 nan 8.370 nan 0.000 0.466 121 A N 0.436 123.311 122.820 0.092 0.000 2.462 121 A HA 0.426 4.757 4.320 0.019 0.000 0.243 121 A C 0.317 177.728 177.584 -0.288 0.000 1.076 121 A CA -0.204 51.799 52.037 -0.056 0.000 0.773 121 A CB -0.041 18.960 19.000 0.002 0.000 1.010 121 A HN 0.500 nan 8.150 nan 0.000 0.493 122 T N -0.429 113.930 114.554 -0.327 0.000 2.772 122 T HA 0.622 4.983 4.350 0.019 0.000 0.288 122 T C -0.335 174.213 174.700 -0.254 0.000 0.994 122 T CA -0.438 61.394 62.100 -0.446 0.000 0.951 122 T CB 1.035 69.649 68.868 -0.424 0.000 0.933 122 T HN 0.412 nan 8.240 nan 0.000 0.447 123 S N 4.854 120.414 115.700 -0.234 0.000 2.389 123 S HA 0.456 4.937 4.470 0.019 0.000 0.201 123 S C -2.786 171.754 174.600 -0.100 0.000 1.422 123 S CA -1.059 57.065 58.200 -0.126 0.000 1.216 123 S CB 0.720 63.873 63.200 -0.079 0.000 1.130 123 S HN 0.584 nan 8.310 nan 0.000 0.465 124 P HA 0.168 nan 4.420 nan 0.000 0.266 124 P C 0.806 178.096 177.300 -0.017 0.000 1.215 124 P CA -0.203 62.871 63.100 -0.043 0.000 0.763 124 P CB 0.482 32.159 31.700 -0.039 0.000 0.806 125 L N 1.699 122.917 121.223 -0.008 0.000 2.093 125 L HA -0.121 4.230 4.340 0.019 0.000 0.208 125 L C 1.196 178.075 176.870 0.014 0.000 1.085 125 L CA 1.428 56.266 54.840 -0.003 0.000 0.755 125 L CB -0.643 41.405 42.059 -0.018 0.000 0.904 125 L HN 0.503 nan 8.230 nan 0.000 0.435 126 N N -2.251 116.471 118.700 0.038 0.000 2.592 126 N HA 0.241 4.992 4.740 0.019 0.000 0.292 126 N C 0.476 176.037 175.510 0.084 0.000 1.260 126 N CA -0.768 52.327 53.050 0.076 0.000 0.910 126 N CB 0.756 39.319 38.487 0.126 0.000 1.257 126 N HN -0.317 nan 8.380 nan 0.000 0.569 127 V N -0.574 119.398 119.914 0.096 0.000 2.239 127 V HA -0.204 3.927 4.120 0.019 0.000 0.242 127 V C 1.877 178.026 176.094 0.093 0.000 1.038 127 V CA 1.736 64.078 62.300 0.069 0.000 1.002 127 V CB -1.252 30.601 31.823 0.050 0.000 0.641 127 V HN 0.706 nan 8.190 nan 0.000 0.449 128 Y N 2.064 122.386 120.300 0.037 0.000 2.073 128 Y HA -0.380 4.182 4.550 0.020 0.000 0.270 128 Y C 2.217 178.166 175.900 0.082 0.000 1.226 128 Y CA 2.235 60.368 58.100 0.055 0.000 1.117 128 Y CB -1.087 37.448 38.460 0.125 0.000 0.939 128 Y HN 0.203 nan 8.280 nan 0.000 0.504 129 G N -0.463 108.310 108.800 -0.046 0.000 2.403 129 G HA2 -0.247 3.724 3.960 0.019 0.000 0.216 129 G HA3 -0.247 3.724 3.960 0.019 0.000 0.216 129 G C 1.716 176.548 174.900 -0.112 0.000 1.154 129 G CA 0.780 45.808 45.100 -0.121 0.000 0.784 129 G HN 0.460 nan 8.290 nan 0.000 0.538 130 K N 0.633 121.001 120.400 -0.053 0.000 2.002 130 K HA -0.134 4.197 4.320 0.019 0.000 0.209 130 K C 2.781 179.341 176.600 -0.067 0.000 1.048 130 K CA 2.044 58.300 56.287 -0.052 0.000 0.930 130 K CB -0.578 31.907 32.500 -0.024 0.000 0.714 130 K HN 0.404 nan 8.250 nan 0.000 0.438 131 T N 0.325 114.839 114.554 -0.068 0.000 2.622 131 T HA -0.120 4.241 4.350 0.019 0.000 0.266 131 T C 1.895 176.550 174.700 -0.074 0.000 1.047 131 T CA 0.984 63.047 62.100 -0.062 0.000 1.159 131 T CB -0.287 68.551 68.868 -0.050 0.000 0.863 131 T HN 0.109 nan 8.240 nan 0.000 0.422 132 K N 0.996 121.304 120.400 -0.154 0.000 2.103 132 K HA 0.019 4.350 4.320 0.019 0.000 0.207 132 K C 2.280 178.837 176.600 -0.072 0.000 1.048 132 K CA 0.871 57.072 56.287 -0.142 0.000 0.930 132 K CB -0.943 31.338 32.500 -0.366 0.000 0.716 132 K HN 0.338 nan 8.250 nan 0.000 0.444 133 L N 0.916 122.079 121.223 -0.099 0.000 2.131 133 L HA -0.091 4.260 4.340 0.019 0.000 0.210 133 L C 2.103 178.940 176.870 -0.056 0.000 1.092 133 L CA 1.804 56.597 54.840 -0.077 0.000 0.759 133 L CB -0.696 41.304 42.059 -0.099 0.000 0.903 133 L HN 0.126 nan 8.230 nan 0.000 0.435 134 A N -0.511 122.279 122.820 -0.050 0.000 1.855 134 A HA -0.010 4.321 4.320 0.019 0.000 0.215 134 A C 2.382 179.946 177.584 -0.034 0.000 1.191 134 A CA 1.377 53.388 52.037 -0.043 0.000 0.613 134 A CB -1.607 17.369 19.000 -0.038 0.000 0.829 134 A HN 0.488 nan 8.150 nan 0.000 0.442 135 G N 0.571 109.365 108.800 -0.010 0.000 2.505 135 G HA2 -0.342 3.629 3.960 0.019 0.000 0.220 135 G HA3 -0.342 3.629 3.960 0.019 0.000 0.220 135 G C 1.464 176.362 174.900 -0.003 0.000 1.145 135 G CA 1.385 46.489 45.100 0.006 0.000 0.761 135 G HN 0.825 nan 8.290 nan 0.000 0.571 136 E N 0.098 120.321 120.200 0.040 0.000 2.208 136 E HA -0.016 4.345 4.350 0.019 0.000 0.193 136 E C 2.244 178.799 176.600 -0.075 0.000 0.988 136 E CA 1.040 57.452 56.400 0.021 0.000 0.828 136 E CB -0.188 29.542 29.700 0.050 0.000 0.763 136 E HN 0.397 nan 8.360 nan 0.000 0.478 137 K N 0.502 120.862 120.400 -0.066 0.000 2.155 137 K HA 0.034 4.365 4.320 0.019 0.000 0.203 137 K C 2.070 178.616 176.600 -0.089 0.000 1.052 137 K CA 1.098 57.338 56.287 -0.078 0.000 0.948 137 K CB -0.044 32.419 32.500 -0.062 0.000 0.728 137 K HN 0.234 nan 8.250 nan 0.000 0.448 138 A N 0.453 123.222 122.820 -0.085 0.000 1.930 138 A HA -0.074 4.257 4.320 0.019 0.000 0.215 138 A C 1.934 179.452 177.584 -0.110 0.000 1.176 138 A CA 0.871 52.856 52.037 -0.087 0.000 0.632 138 A CB -0.400 18.553 19.000 -0.079 0.000 0.819 138 A HN 0.277 nan 8.150 nan 0.000 0.445 139 L N -0.160 120.976 121.223 -0.145 0.000 2.005 139 L HA -0.145 4.206 4.340 0.019 0.000 0.207 139 L C 2.382 179.108 176.870 -0.240 0.000 1.072 139 L CA 2.337 57.066 54.840 -0.185 0.000 0.744 139 L CB -0.983 40.947 42.059 -0.216 0.000 0.895 139 L HN 0.487 nan 8.230 nan 0.000 0.433 140 Q N -0.403 119.200 119.800 -0.329 0.000 2.118 140 Q HA -0.264 4.087 4.340 0.019 0.000 0.211 140 Q C 1.619 177.558 176.000 -0.101 0.000 0.998 140 Q CA 2.249 57.860 55.803 -0.319 0.000 0.872 140 Q CB -0.213 28.410 28.738 -0.191 0.000 0.925 140 Q HN 0.604 nan 8.270 nan 0.000 0.414 141 D N -0.873 119.477 120.400 -0.083 0.000 2.323 141 D HA -0.039 4.612 4.640 0.019 0.000 0.209 141 D C 0.972 177.249 176.300 -0.039 0.000 0.973 141 D CA 0.564 54.536 54.000 -0.046 0.000 0.874 141 D CB -0.041 40.731 40.800 -0.046 0.000 0.930 141 D HN 0.202 nan 8.370 nan 0.000 0.521 142 N N -0.550 118.120 118.700 -0.050 0.000 2.322 142 N HA 0.024 4.775 4.740 0.019 0.000 0.181 142 N C -0.212 175.280 175.510 -0.031 0.000 1.088 142 N CA 0.125 53.150 53.050 -0.042 0.000 0.885 142 N CB 0.928 39.383 38.487 -0.053 0.000 1.013 142 N HN 0.026 nan 8.380 nan 0.000 0.472 143 C N 2.349 121.642 119.300 -0.011 0.000 3.296 143 C HA 0.335 4.806 4.460 0.019 0.000 0.317 143 C C -1.736 173.331 174.990 0.127 0.000 1.040 143 C CA -1.328 57.695 59.018 0.009 0.000 1.352 143 C CB 0.700 28.437 27.740 -0.004 0.000 1.797 143 C HN 0.167 nan 8.230 nan 0.000 0.552 144 P HA -0.086 nan 4.420 nan 0.000 0.221 144 P C 0.438 177.590 177.300 -0.247 0.000 1.150 144 P CA 1.075 64.206 63.100 0.051 0.000 0.800 144 P CB 0.124 31.799 31.700 -0.041 0.000 0.787 145 K N 1.389 121.574 120.400 -0.358 0.000 2.715 145 K HA 0.013 4.344 4.320 0.019 0.000 0.248 145 K C 0.536 176.792 176.600 -0.573 0.000 1.276 145 K CA -0.105 55.682 56.287 -0.833 0.000 1.209 145 K CB -0.592 31.325 32.500 -0.972 0.000 1.509 145 K HN 0.457 nan 8.250 nan 0.000 0.261 146 H N -0.509 118.469 119.070 -0.153 0.000 2.797 146 H HA 0.465 5.032 4.556 0.018 0.000 0.372 146 H C -1.092 174.415 175.328 0.297 0.000 1.168 146 H CA -1.156 54.959 56.048 0.112 0.000 1.163 146 H CB 1.408 31.196 29.762 0.043 0.000 1.778 146 H HN 0.033 nan 8.280 nan 0.000 0.551 147 L N 2.925 124.352 121.223 0.341 0.000 2.404 147 L HA 0.415 4.766 4.340 0.019 0.000 0.272 147 L C -0.776 175.976 176.870 -0.196 0.000 0.980 147 L CA -0.549 54.326 54.840 0.058 0.000 0.836 147 L CB 1.625 43.567 42.059 -0.194 0.000 1.238 147 L HN 0.504 nan 8.230 nan 0.000 0.408 148 I N 3.426 123.966 120.570 -0.050 0.000 2.362 148 I HA 0.339 4.521 4.170 0.019 0.000 0.289 148 I C -0.791 175.318 176.117 -0.015 0.000 0.994 148 I CA -0.148 61.107 61.300 -0.075 0.000 1.158 148 I CB 1.279 39.342 38.000 0.104 0.000 1.315 148 I HN 0.398 nan 8.210 nan 0.000 0.451 149 F N 5.497 125.472 119.950 0.042 0.000 2.311 149 F HA 0.448 4.987 4.527 0.019 0.000 0.371 149 F C 0.697 176.564 175.800 0.112 0.000 1.083 149 F CA -0.918 57.127 58.000 0.076 0.000 1.113 149 F CB 0.740 39.710 39.000 -0.051 0.000 1.349 149 F HN 0.306 nan 8.300 nan 0.000 0.470 150 R N 2.141 122.847 120.500 0.344 0.000 2.296 150 R HA 0.263 4.614 4.340 0.019 0.000 0.323 150 R C 0.186 176.580 176.300 0.157 0.000 1.067 150 R CA 0.134 56.368 56.100 0.224 0.000 0.946 150 R CB 1.320 31.762 30.300 0.238 0.000 0.991 150 R HN 0.523 nan 8.270 nan 0.000 0.448 151 T N 0.524 115.149 114.554 0.119 0.000 2.773 151 T HA 0.609 4.971 4.350 0.019 0.000 0.278 151 T C -1.094 173.625 174.700 0.033 0.000 1.011 151 T CA -0.511 61.619 62.100 0.050 0.000 1.014 151 T CB 1.477 70.380 68.868 0.060 0.000 1.293 151 T HN 0.639 nan 8.240 nan 0.000 0.554 152 S N -0.199 115.499 115.700 -0.003 0.000 2.565 152 S HA 0.490 4.971 4.470 0.019 0.000 0.269 152 S C -1.761 172.910 174.600 0.119 0.000 1.153 152 S CA -0.744 57.475 58.200 0.032 0.000 0.835 152 S CB 0.398 63.509 63.200 -0.149 0.000 1.122 152 S HN 0.932 nan 8.310 nan 0.000 0.462 153 W N 0.521 121.810 121.300 -0.018 0.000 6.880 153 W HA -0.118 4.553 4.660 0.019 0.000 0.423 153 W C -0.349 176.231 176.519 0.103 0.000 1.695 153 W CA -0.464 56.913 57.345 0.053 0.000 1.126 153 W CB -2.378 26.921 29.460 -0.269 0.000 2.925 153 W HN 0.632 nan 8.180 nan 0.000 1.530 154 V N 2.663 122.732 119.914 0.259 0.000 2.461 154 V HA 0.427 4.559 4.120 0.019 0.000 0.275 154 V C 0.393 176.569 176.094 0.137 0.000 1.047 154 V CA -0.419 61.923 62.300 0.071 0.000 0.955 154 V CB 0.337 32.148 31.823 -0.019 0.000 0.988 154 V HN 0.111 nan 8.190 nan 0.000 0.471 155 Y N 3.049 123.436 120.300 0.146 0.000 2.602 155 Y HA 0.973 5.532 4.550 0.016 0.000 0.342 155 Y C -0.295 175.662 175.900 0.094 0.000 1.029 155 Y CA -1.252 56.939 58.100 0.152 0.000 1.080 155 Y CB 1.895 40.497 38.460 0.236 0.000 1.284 155 Y HN 0.716 nan 8.280 nan 0.000 0.485 156 A N 0.173 123.111 122.820 0.197 0.000 2.612 156 A HA 0.576 4.907 4.320 0.019 0.000 0.293 156 A C 0.644 178.337 177.584 0.182 0.000 1.075 156 A CA -0.492 51.637 52.037 0.152 0.000 0.680 156 A CB 0.877 19.907 19.000 0.050 0.000 1.279 156 A HN 1.426 nan 8.150 nan 0.000 0.411 157 G N -0.371 108.518 108.800 0.149 0.000 2.509 157 G HA2 0.108 4.079 3.960 0.019 0.000 0.218 157 G HA3 0.108 4.079 3.960 0.019 0.000 0.218 157 G C 0.613 175.525 174.900 0.020 0.000 1.124 157 G CA 1.350 46.497 45.100 0.078 0.000 0.776 157 G HN 0.806 nan 8.290 nan 0.000 0.547 158 K N -0.199 120.200 120.400 -0.002 0.000 2.572 158 K HA 0.541 4.872 4.320 0.019 0.000 0.244 158 K C -0.476 176.058 176.600 -0.111 0.000 0.965 158 K CA -0.044 56.172 56.287 -0.119 0.000 0.943 158 K CB 0.718 33.039 32.500 -0.297 0.000 1.154 158 K HN 0.336 nan 8.250 nan 0.000 0.447 159 G N 2.355 111.103 108.800 -0.086 0.000 2.535 159 G HA2 -0.144 3.827 3.960 0.019 0.000 0.662 159 G HA3 -0.144 3.827 3.960 0.019 0.000 0.662 159 G C -1.519 173.369 174.900 -0.019 0.000 1.417 159 G CA -1.235 43.828 45.100 -0.063 0.000 0.866 159 G HN 0.686 nan 8.290 nan 0.000 0.647 160 N N 0.913 119.597 118.700 -0.025 0.000 2.483 160 N HA 0.443 5.195 4.740 0.019 0.000 0.264 160 N C 0.365 175.889 175.510 0.022 0.000 1.197 160 N CA 0.684 53.726 53.050 -0.013 0.000 0.927 160 N CB 0.531 38.998 38.487 -0.035 0.000 1.065 160 N HN 0.883 nan 8.380 nan 0.000 0.461 161 N N 0.301 119.030 118.700 0.048 0.000 2.853 161 N HA 0.230 4.981 4.740 0.019 0.000 0.258 161 N C -0.166 175.404 175.510 0.099 0.000 1.444 161 N CA -0.935 52.192 53.050 0.127 0.000 0.837 161 N CB 0.612 39.248 38.487 0.248 0.000 1.489 161 N HN 0.262 nan 8.380 nan 0.000 0.529 162 F N 0.583 120.536 119.950 0.006 0.000 2.065 162 F HA -0.080 4.460 4.527 0.021 0.000 0.298 162 F C 2.246 177.924 175.800 -0.203 0.000 1.112 162 F CA 2.388 60.315 58.000 -0.122 0.000 1.212 162 F CB -0.529 38.455 39.000 -0.027 0.000 0.975 162 F HN 0.703 nan 8.300 nan 0.000 0.476 163 A N -0.001 122.774 122.820 -0.075 0.000 1.972 163 A HA -0.177 4.154 4.320 0.019 0.000 0.219 163 A C 2.289 179.753 177.584 -0.199 0.000 1.169 163 A CA 1.630 53.505 52.037 -0.269 0.000 0.635 163 A CB -0.668 18.245 19.000 -0.145 0.000 0.810 163 A HN 0.444 nan 8.150 nan 0.000 0.446 164 K N -0.649 119.691 120.400 -0.100 0.000 2.002 164 K HA -0.133 4.198 4.320 0.019 0.000 0.209 164 K C 2.358 178.888 176.600 -0.117 0.000 1.048 164 K CA 1.984 58.227 56.287 -0.074 0.000 0.930 164 K CB -0.469 32.012 32.500 -0.032 0.000 0.714 164 K HN 0.723 nan 8.250 nan 0.000 0.438 165 T N -0.333 114.120 114.554 -0.168 0.000 2.821 165 T HA -0.089 4.272 4.350 0.019 0.000 0.267 165 T C 1.958 176.506 174.700 -0.254 0.000 1.046 165 T CA 0.753 62.738 62.100 -0.193 0.000 1.139 165 T CB -0.031 68.719 68.868 -0.197 0.000 0.871 165 T HN -0.048 nan 8.240 nan 0.000 0.454 166 M N 0.924 120.271 119.600 -0.421 0.000 2.117 166 M HA 0.195 4.686 4.480 0.019 0.000 0.262 166 M C 2.325 178.585 176.300 -0.067 0.000 1.065 166 M CA 1.041 56.093 55.300 -0.413 0.000 1.114 166 M CB -1.289 30.811 32.600 -0.834 0.000 1.361 166 M HN 0.307 nan 8.290 nan 0.000 0.408 167 L N -1.032 120.162 121.223 -0.048 0.000 2.056 167 L HA -0.210 4.142 4.340 0.019 0.000 0.207 167 L C 2.704 179.603 176.870 0.048 0.000 1.078 167 L CA 1.026 55.931 54.840 0.108 0.000 0.749 167 L CB -0.392 41.724 42.059 0.093 0.000 0.901 167 L HN 0.281 nan 8.230 nan 0.000 0.433 168 R N -0.189 120.302 120.500 -0.015 0.000 2.096 168 R HA -0.198 4.154 4.340 0.019 0.000 0.240 168 R C 2.253 178.524 176.300 -0.048 0.000 1.139 168 R CA 1.449 57.529 56.100 -0.033 0.000 0.952 168 R CB -0.423 29.845 30.300 -0.054 0.000 0.854 168 R HN 0.349 nan 8.270 nan 0.000 0.436 169 L N -0.272 120.914 121.223 -0.063 0.000 1.994 169 L HA -0.185 4.166 4.340 0.019 0.000 0.208 169 L C 2.668 179.480 176.870 -0.098 0.000 1.071 169 L CA 1.454 56.247 54.840 -0.080 0.000 0.745 169 L CB -0.657 41.348 42.059 -0.090 0.000 0.892 169 L HN 0.264 nan 8.230 nan 0.000 0.431 170 A N -0.423 122.338 122.820 -0.098 0.000 1.972 170 A HA -0.233 4.098 4.320 0.019 0.000 0.219 170 A C 2.384 179.851 177.584 -0.195 0.000 1.169 170 A CA 1.774 53.658 52.037 -0.255 0.000 0.635 170 A CB -0.365 18.369 19.000 -0.443 0.000 0.810 170 A HN 0.323 nan 8.150 nan 0.000 0.446 171 K N -0.582 119.757 120.400 -0.102 0.000 2.116 171 K HA -0.084 4.247 4.320 0.019 0.000 0.203 171 K C 2.086 178.639 176.600 -0.079 0.000 1.052 171 K CA 1.131 57.369 56.287 -0.081 0.000 0.952 171 K CB -0.071 32.403 32.500 -0.043 0.000 0.729 171 K HN 0.624 nan 8.250 nan 0.000 0.446 172 E N 0.507 120.662 120.200 -0.075 0.000 2.107 172 E HA -0.098 4.263 4.350 0.019 0.000 0.191 172 E C 0.166 176.719 176.600 -0.079 0.000 0.982 172 E CA 0.583 56.942 56.400 -0.068 0.000 0.809 172 E CB 0.408 30.071 29.700 -0.062 0.000 0.756 172 E HN 0.097 nan 8.360 nan 0.000 0.459 173 R N 0.418 120.857 120.500 -0.101 0.000 2.668 173 R HA 0.114 4.465 4.340 0.019 0.000 0.279 173 R C 1.485 177.713 176.300 -0.119 0.000 0.976 173 R CA -0.466 55.572 56.100 -0.103 0.000 0.978 173 R CB 1.335 31.573 30.300 -0.102 0.000 1.133 173 R HN 0.158 nan 8.270 nan 0.000 0.484 174 Q N 0.447 120.191 119.800 -0.093 0.000 1.961 174 Q HA -0.028 4.323 4.340 0.019 0.000 0.197 174 Q C 0.630 176.574 176.000 -0.093 0.000 0.977 174 Q CA 1.206 56.957 55.803 -0.087 0.000 0.830 174 Q CB -0.425 28.277 28.738 -0.060 0.000 0.896 174 Q HN 0.436 nan 8.270 nan 0.000 0.437 175 T N 0.888 115.399 114.554 -0.072 0.000 2.779 175 T HA 0.616 4.978 4.350 0.019 0.000 0.280 175 T C -1.113 173.554 174.700 -0.056 0.000 0.987 175 T CA -0.586 61.482 62.100 -0.054 0.000 0.966 175 T CB 0.521 69.372 68.868 -0.028 0.000 0.933 175 T HN 0.215 nan 8.240 nan 0.000 0.442 176 L N 4.014 125.208 121.223 -0.047 0.000 2.370 176 L HA 0.746 5.097 4.340 0.019 0.000 0.266 176 L C -0.497 176.390 176.870 0.029 0.000 1.002 176 L CA -0.825 53.994 54.840 -0.035 0.000 0.818 176 L CB 2.448 44.464 42.059 -0.071 0.000 1.325 176 L HN 0.852 nan 8.230 nan 0.000 0.418 177 S N 2.181 117.891 115.700 0.016 0.000 2.707 177 S HA 0.872 5.354 4.470 0.019 0.000 0.303 177 S C -1.066 173.563 174.600 0.049 0.000 1.132 177 S CA -0.615 57.618 58.200 0.055 0.000 1.046 177 S CB 1.687 64.910 63.200 0.037 0.000 1.004 177 S HN 0.268 nan 8.310 nan 0.000 0.483 178 V N 3.083 123.090 119.914 0.156 0.000 3.188 178 V HA 0.475 4.607 4.120 0.019 0.000 0.305 178 V C -0.441 175.793 176.094 0.233 0.000 1.232 178 V CA -1.130 61.287 62.300 0.194 0.000 1.043 178 V CB 2.115 34.092 31.823 0.257 0.000 1.068 178 V HN 0.977 nan 8.190 nan 0.000 0.439 179 I N 2.175 122.871 120.570 0.209 0.000 2.556 179 I HA 0.136 4.318 4.170 0.019 0.000 0.284 179 I C 0.815 177.061 176.117 0.215 0.000 1.114 179 I CA 0.372 61.783 61.300 0.185 0.000 1.418 179 I CB 0.352 38.448 38.000 0.161 0.000 1.394 179 I HN 0.677 nan 8.210 nan 0.000 0.552 180 N N 3.154 121.913 118.700 0.098 0.000 2.184 180 N HA -0.049 4.702 4.740 0.019 0.000 0.206 180 N C 0.898 176.358 175.510 -0.084 0.000 1.151 180 N CA 0.153 53.221 53.050 0.030 0.000 0.878 180 N CB 0.245 38.688 38.487 -0.074 0.000 1.014 180 N HN 0.707 nan 8.380 nan 0.000 0.512 181 D N -1.087 119.293 120.400 -0.033 0.000 2.324 181 D HA -0.013 4.638 4.640 0.019 0.000 0.212 181 D C 0.216 176.470 176.300 -0.076 0.000 0.984 181 D CA 0.508 54.468 54.000 -0.067 0.000 0.885 181 D CB -0.514 40.315 40.800 0.050 0.000 0.996 181 D HN 0.072 nan 8.370 nan 0.000 0.505 182 Q N 0.207 120.053 119.800 0.077 0.000 2.276 182 Q HA 0.085 4.436 4.340 0.019 0.000 0.267 182 Q C -0.973 175.110 176.000 0.139 0.000 1.135 182 Q CA 0.025 55.964 55.803 0.226 0.000 0.910 182 Q CB 0.210 29.229 28.738 0.469 0.000 1.271 182 Q HN 0.362 nan 8.270 nan 0.000 0.417 183 Y N 1.158 121.532 120.300 0.124 0.000 2.316 183 Y HA 0.537 5.098 4.550 0.019 0.000 0.331 183 Y C 1.021 176.745 175.900 -0.295 0.000 1.083 183 Y CA 0.285 58.354 58.100 -0.052 0.000 1.206 183 Y CB 1.568 39.981 38.460 -0.078 0.000 1.195 183 Y HN 0.697 nan 8.280 nan 0.000 0.497 184 G N 0.469 108.923 108.800 -0.578 0.000 2.428 184 G HA2 0.571 4.542 3.960 0.019 0.000 0.304 184 G HA3 0.571 4.542 3.960 0.019 0.000 0.304 184 G C -2.066 171.999 174.900 -1.391 0.000 1.303 184 G CA -0.418 43.893 45.100 -1.314 0.000 0.825 184 G HN 0.702 nan 8.290 nan 0.000 0.484 185 A N 0.839 122.824 122.820 -1.391 0.000 2.545 185 A HA 0.805 5.137 4.320 0.019 0.000 0.300 185 A C -2.803 174.408 177.584 -0.620 0.000 1.252 185 A CA -1.353 50.174 52.037 -0.849 0.000 0.753 185 A CB 1.233 19.964 19.000 -0.448 0.000 1.144 185 A HN 0.326 nan 8.150 nan 0.000 0.457 186 P HA 0.202 nan 4.420 nan 0.000 0.264 186 P C -0.217 177.177 177.300 0.157 0.000 1.183 186 P CA 0.813 63.814 63.100 -0.164 0.000 0.763 186 P CB 0.724 32.059 31.700 -0.608 0.000 0.807 187 T N 2.191 116.868 114.554 0.204 0.000 2.937 187 T HA 0.508 4.869 4.350 0.019 0.000 0.297 187 T C 0.210 174.664 174.700 -0.410 0.000 0.991 187 T CA -0.574 61.520 62.100 -0.011 0.000 0.990 187 T CB 1.442 70.264 68.868 -0.077 0.000 0.991 187 T HN 0.393 nan 8.240 nan 0.000 0.440 188 G N 0.938 109.445 108.800 -0.488 0.000 2.527 188 G HA2 0.479 4.450 3.960 0.019 0.000 0.248 188 G HA3 0.479 4.450 3.960 0.019 0.000 0.248 188 G C 1.155 175.767 174.900 -0.479 0.000 1.231 188 G CA -0.168 44.400 45.100 -0.886 0.000 0.838 188 G HN 0.876 nan 8.290 nan 0.000 0.570 189 A N 1.073 123.639 122.820 -0.424 0.000 1.908 189 A HA -0.087 4.244 4.320 0.019 0.000 0.218 189 A C 2.056 179.552 177.584 -0.146 0.000 1.181 189 A CA 2.059 53.963 52.037 -0.222 0.000 0.627 189 A CB -0.448 18.479 19.000 -0.123 0.000 0.818 189 A HN 0.779 nan 8.150 nan 0.000 0.445 190 E N -0.835 119.300 120.200 -0.107 0.000 2.038 190 E HA -0.232 4.129 4.350 0.019 0.000 0.195 190 E C 1.992 178.552 176.600 -0.067 0.000 1.000 190 E CA 1.425 57.791 56.400 -0.057 0.000 0.803 190 E CB -0.322 29.372 29.700 -0.010 0.000 0.750 190 E HN 0.539 nan 8.360 nan 0.000 0.448 191 L N 1.069 122.242 121.223 -0.083 0.000 1.989 191 L HA -0.207 4.144 4.340 0.019 0.000 0.211 191 L C 2.179 178.970 176.870 -0.131 0.000 1.071 191 L CA 1.592 56.378 54.840 -0.089 0.000 0.749 191 L CB -0.445 41.560 42.059 -0.089 0.000 0.890 191 L HN 0.127 nan 8.230 nan 0.000 0.431 192 L N -0.369 120.758 121.223 -0.159 0.000 2.021 192 L HA -0.286 4.065 4.340 0.019 0.000 0.215 192 L C 2.661 179.487 176.870 -0.074 0.000 1.074 192 L CA 1.639 56.390 54.840 -0.149 0.000 0.760 192 L CB -0.971 40.989 42.059 -0.164 0.000 0.889 192 L HN 0.447 nan 8.230 nan 0.000 0.433 193 A N -0.922 121.852 122.820 -0.077 0.000 1.968 193 A HA -0.181 4.150 4.320 0.019 0.000 0.217 193 A C 1.905 179.464 177.584 -0.041 0.000 1.169 193 A CA 1.743 53.757 52.037 -0.037 0.000 0.638 193 A CB -0.366 18.596 19.000 -0.064 0.000 0.812 193 A HN 0.357 nan 8.150 nan 0.000 0.446 194 D N -0.596 119.776 120.400 -0.046 0.000 2.120 194 D HA -0.074 4.577 4.640 0.019 0.000 0.202 194 D C 2.005 178.328 176.300 0.039 0.000 0.972 194 D CA 1.164 55.152 54.000 -0.020 0.000 0.837 194 D CB -0.629 40.185 40.800 0.022 0.000 0.989 194 D HN 0.393 nan 8.370 nan 0.000 0.469 195 C N 0.721 120.037 119.300 0.027 0.000 2.413 195 C HA -0.117 4.354 4.460 0.019 0.000 0.277 195 C C 2.793 177.762 174.990 -0.034 0.000 1.265 195 C CA 1.138 60.176 59.018 0.034 0.000 1.752 195 C CB -0.980 26.636 27.740 -0.207 0.000 1.998 195 C HN 0.409 nan 8.230 nan 0.000 0.489 196 T N 1.085 115.602 114.554 -0.063 0.000 2.708 196 T HA -0.150 4.212 4.350 0.019 0.000 0.266 196 T C 2.151 176.852 174.700 0.001 0.000 1.037 196 T CA 1.765 63.899 62.100 0.056 0.000 1.146 196 T CB -0.481 68.513 68.868 0.211 0.000 0.865 196 T HN 0.652 nan 8.240 nan 0.000 0.435 197 A N 1.484 124.264 122.820 -0.066 0.000 1.917 197 A HA -0.229 4.102 4.320 0.019 0.000 0.219 197 A C 2.132 179.597 177.584 -0.199 0.000 1.182 197 A CA 1.686 53.627 52.037 -0.161 0.000 0.633 197 A CB -0.820 18.024 19.000 -0.261 0.000 0.819 197 A HN 0.569 nan 8.150 nan 0.000 0.448 198 H N -0.764 118.275 119.070 -0.052 0.000 2.333 198 H HA 0.057 4.624 4.556 0.018 0.000 0.302 198 H C 2.644 177.926 175.328 -0.077 0.000 1.075 198 H CA 1.311 57.332 56.048 -0.046 0.000 1.348 198 H CB -0.660 29.090 29.762 -0.019 0.000 1.393 198 H HN 0.516 nan 8.280 nan 0.000 0.509 199 A N 1.206 123.973 122.820 -0.087 0.000 1.948 199 A HA -0.171 4.160 4.320 0.019 0.000 0.220 199 A C 2.645 180.144 177.584 -0.142 0.000 1.177 199 A CA 1.477 53.291 52.037 -0.372 0.000 0.636 199 A CB -0.905 17.675 19.000 -0.700 0.000 0.815 199 A HN 0.300 nan 8.150 nan 0.000 0.449 200 I N -1.003 119.477 120.570 -0.150 0.000 2.142 200 I HA -0.271 3.910 4.170 0.019 0.000 0.240 200 I C 2.758 178.736 176.117 -0.232 0.000 1.078 200 I CA 1.473 62.632 61.300 -0.235 0.000 1.343 200 I CB -0.259 37.647 38.000 -0.155 0.000 1.046 200 I HN 0.291 nan 8.210 nan 0.000 0.405 201 R N -0.164 120.264 120.500 -0.121 0.000 2.127 201 R HA -0.135 4.216 4.340 0.019 0.000 0.238 201 R C 2.190 178.457 176.300 -0.056 0.000 1.134 201 R CA 1.154 57.208 56.100 -0.077 0.000 0.975 201 R CB -0.428 29.855 30.300 -0.028 0.000 0.865 201 R HN 0.267 nan 8.270 nan 0.000 0.447 202 V N 0.847 120.755 119.914 -0.011 0.000 2.283 202 V HA -0.201 3.930 4.120 0.019 0.000 0.243 202 V C 2.466 178.515 176.094 -0.075 0.000 1.039 202 V CA 1.903 64.208 62.300 0.008 0.000 1.016 202 V CB -0.679 31.224 31.823 0.132 0.000 0.650 202 V HN 0.387 nan 8.190 nan 0.000 0.449 203 A N -0.232 122.486 122.820 -0.171 0.000 1.917 203 A HA -0.223 4.108 4.320 0.019 0.000 0.219 203 A C 2.220 179.583 177.584 -0.368 0.000 1.182 203 A CA 2.064 53.819 52.037 -0.471 0.000 0.633 203 A CB -0.639 17.563 19.000 -1.330 0.000 0.819 203 A HN 0.500 nan 8.150 nan 0.000 0.448 204 L N -0.326 120.683 121.223 -0.356 0.000 1.970 204 L HA -0.245 4.106 4.340 0.019 0.000 0.212 204 L C 2.166 179.065 176.870 0.049 0.000 1.071 204 L CA 1.649 56.435 54.840 -0.090 0.000 0.751 204 L CB -0.670 41.338 42.059 -0.085 0.000 0.889 204 L HN 0.397 nan 8.230 nan 0.000 0.432 205 N N 0.018 118.718 118.700 -0.000 0.000 2.459 205 N HA -0.067 4.684 4.740 0.019 0.000 0.181 205 N C 0.230 175.758 175.510 0.030 0.000 1.046 205 N CA 1.045 54.106 53.050 0.019 0.000 0.904 205 N CB 0.090 38.575 38.487 -0.002 0.000 0.964 205 N HN 0.340 nan 8.380 nan 0.000 0.444 206 K N 0.075 120.496 120.400 0.034 0.000 2.895 206 K HA 0.228 4.559 4.320 0.019 0.000 0.191 206 K C -2.104 174.571 176.600 0.126 0.000 1.117 206 K CA -1.377 54.935 56.287 0.041 0.000 0.988 206 K CB 2.265 34.749 32.500 -0.026 0.000 1.181 206 K HN -0.202 nan 8.250 nan 0.000 0.598 207 P HA -0.286 nan 4.420 nan 0.000 0.218 207 P C 1.217 178.673 177.300 0.260 0.000 1.146 207 P CA 1.091 64.420 63.100 0.383 0.000 0.820 207 P CB 0.328 32.167 31.700 0.231 0.000 0.778 208 E N 0.311 120.587 120.200 0.126 0.000 2.136 208 E HA -0.222 4.139 4.350 0.019 0.000 0.208 208 E C 1.690 178.342 176.600 0.088 0.000 1.035 208 E CA 2.317 58.757 56.400 0.067 0.000 0.838 208 E CB -0.646 29.066 29.700 0.019 0.000 0.748 208 E HN 0.207 nan 8.360 nan 0.000 0.459 209 V N -0.823 119.144 119.914 0.088 0.000 3.026 209 V HA 0.100 4.231 4.120 0.019 0.000 0.265 209 V C 1.300 177.612 176.094 0.364 0.000 1.121 209 V CA 0.779 63.150 62.300 0.118 0.000 1.142 209 V CB -1.489 30.210 31.823 -0.205 0.000 0.730 209 V HN 0.297 nan 8.190 nan 0.000 0.503 210 A N 0.500 123.545 122.820 0.376 0.000 2.587 210 A HA 0.501 4.833 4.320 0.019 0.000 0.235 210 A C 0.971 178.618 177.584 0.104 0.000 1.044 210 A CA 1.118 53.327 52.037 0.287 0.000 0.754 210 A CB -0.915 18.098 19.000 0.021 0.000 0.968 210 A HN 1.985 nan 8.150 nan 0.000 0.509 211 G N -0.096 108.724 108.800 0.033 0.000 2.302 211 G HA2 0.457 4.428 3.960 0.019 0.000 0.264 211 G HA3 0.457 4.428 3.960 0.019 0.000 0.264 211 G C -1.288 173.755 174.900 0.238 0.000 1.335 211 G CA -0.215 44.937 45.100 0.086 0.000 0.982 211 G HN 1.958 nan 8.290 nan 0.000 0.473 212 L N 0.016 121.227 121.223 -0.020 0.000 2.333 212 L HA 0.908 5.259 4.340 0.019 0.000 0.280 212 L C -1.588 175.177 176.870 -0.176 0.000 1.004 212 L CA -0.996 53.875 54.840 0.052 0.000 0.820 212 L CB 1.373 43.463 42.059 0.052 0.000 1.247 212 L HN 0.622 nan 8.230 nan 0.000 0.416 213 Y N 2.777 123.299 120.300 0.369 0.000 2.442 213 Y HA 0.420 4.981 4.550 0.019 0.000 0.344 213 Y C -0.435 175.767 175.900 0.504 0.000 0.976 213 Y CA -0.570 57.817 58.100 0.479 0.000 1.040 213 Y CB 1.730 40.657 38.460 0.778 0.000 1.228 213 Y HN 0.554 nan 8.280 nan 0.000 0.451 214 H N 3.773 123.093 119.070 0.418 0.000 2.782 214 H HA 0.317 4.884 4.556 0.019 0.000 0.285 214 H C -1.066 174.363 175.328 0.168 0.000 1.093 214 H CA -0.550 55.659 56.048 0.270 0.000 1.410 214 H CB 1.033 30.926 29.762 0.217 0.000 1.439 214 H HN 0.311 nan 8.280 nan 0.000 0.469 215 L N 6.678 127.985 121.223 0.141 0.000 2.353 215 L HA 0.323 4.674 4.340 0.019 0.000 0.270 215 L C -1.007 175.762 176.870 -0.168 0.000 1.003 215 L CA -0.708 54.005 54.840 -0.211 0.000 0.862 215 L CB 0.766 42.468 42.059 -0.595 0.000 1.221 215 L HN 0.413 nan 8.230 nan 0.000 0.430 216 V N 2.258 122.084 119.914 -0.148 0.000 3.012 216 V HA 0.949 5.081 4.120 0.019 0.000 0.307 216 V C 0.373 176.405 176.094 -0.104 0.000 1.166 216 V CA -0.605 61.619 62.300 -0.127 0.000 0.974 216 V CB 1.030 32.774 31.823 -0.131 0.000 1.040 216 V HN 0.924 nan 8.190 nan 0.000 0.428 217 A N 2.304 125.080 122.820 -0.072 0.000 2.583 217 A HA 0.548 4.879 4.320 0.019 0.000 0.231 217 A C 1.041 178.635 177.584 0.017 0.000 1.065 217 A CA 0.736 52.771 52.037 -0.003 0.000 0.760 217 A CB -0.390 18.663 19.000 0.089 0.000 1.001 217 A HN 2.343 nan 8.150 nan 0.000 0.509 218 G N -0.474 108.354 108.800 0.047 0.000 2.594 218 G HA2 0.589 4.560 3.960 0.019 0.000 0.243 218 G HA3 0.589 4.560 3.960 0.019 0.000 0.243 218 G C 0.838 175.813 174.900 0.125 0.000 1.229 218 G CA 0.620 45.751 45.100 0.052 0.000 0.843 218 G HN 2.393 nan 8.290 nan 0.000 0.578 219 G N -0.711 108.140 108.800 0.086 0.000 2.698 219 G HA2 0.332 4.303 3.960 0.019 0.000 0.233 219 G HA3 0.332 4.303 3.960 0.019 0.000 0.233 219 G C 0.194 175.139 174.900 0.076 0.000 1.352 219 G CA 0.612 45.789 45.100 0.127 0.000 0.879 219 G HN 2.473 nan 8.290 nan 0.000 0.567 220 T N -4.189 110.426 114.554 0.101 0.000 2.821 220 T HA 0.861 5.222 4.350 0.019 0.000 0.306 220 T C -0.401 174.284 174.700 -0.024 0.000 1.313 220 T CA 0.744 62.786 62.100 -0.096 0.000 1.012 220 T CB 2.101 70.905 68.868 -0.107 0.000 1.298 220 T HN 2.385 nan 8.240 nan 0.000 0.502 221 T N 0.523 114.920 114.554 -0.261 0.000 2.770 221 T HA 0.616 4.977 4.350 0.019 0.000 0.323 221 T C -1.016 173.549 174.700 -0.225 0.000 1.683 221 T CA -0.060 61.917 62.100 -0.206 0.000 1.024 221 T CB 1.295 69.907 68.868 -0.426 0.000 1.557 221 T HN 1.385 nan 8.240 nan 0.000 0.494 222 T N -0.019 114.459 114.554 -0.127 0.000 2.922 222 T HA 0.393 4.754 4.350 0.019 0.000 0.285 222 T C 1.069 175.749 174.700 -0.033 0.000 1.005 222 T CA -0.563 61.482 62.100 -0.092 0.000 1.061 222 T CB 0.942 69.754 68.868 -0.092 0.000 1.007 222 T HN 0.758 nan 8.240 nan 0.000 0.502 223 W N -0.278 120.976 121.300 -0.076 0.000 2.342 223 W HA -0.099 4.570 4.660 0.016 0.000 0.297 223 W C 2.553 179.090 176.519 0.029 0.000 1.213 223 W CA 1.378 58.538 57.345 -0.309 0.000 1.251 223 W CB -0.574 28.562 29.460 -0.540 0.000 1.136 223 W HN 0.961 nan 8.180 nan 0.000 0.526 224 H N 0.522 119.729 119.070 0.229 0.000 2.253 224 H HA -0.178 4.390 4.556 0.020 0.000 0.296 224 H C 1.605 177.044 175.328 0.186 0.000 1.067 224 H CA 2.513 58.681 56.048 0.200 0.000 1.245 224 H CB -0.554 29.289 29.762 0.136 0.000 1.364 224 H HN -0.122 nan 8.280 nan 0.000 0.494 225 D N -0.809 119.678 120.400 0.146 0.000 2.218 225 D HA -0.173 4.478 4.640 0.019 0.000 0.204 225 D C 1.983 178.411 176.300 0.213 0.000 0.976 225 D CA 1.038 55.117 54.000 0.131 0.000 0.853 225 D CB -0.435 40.481 40.800 0.193 0.000 0.939 225 D HN 0.538 nan 8.370 nan 0.000 0.481 226 Y N 1.074 121.382 120.300 0.013 0.000 2.049 226 Y HA -0.309 4.253 4.550 0.019 0.000 0.277 226 Y C 2.397 178.337 175.900 0.068 0.000 1.143 226 Y CA 1.315 59.420 58.100 0.009 0.000 1.115 226 Y CB -0.096 38.252 38.460 -0.187 0.000 0.975 226 Y HN 0.010 nan 8.280 nan 0.000 0.487 227 A N 0.737 123.601 122.820 0.074 0.000 1.948 227 A HA -0.264 4.067 4.320 0.019 0.000 0.220 227 A C 2.308 179.456 177.584 -0.725 0.000 1.177 227 A CA 1.978 53.774 52.037 -0.402 0.000 0.636 227 A CB -1.448 17.405 19.000 -0.244 0.000 0.815 227 A HN 0.689 nan 8.150 nan 0.000 0.449 228 A N -0.255 122.380 122.820 -0.310 0.000 1.851 228 A HA -0.116 4.216 4.320 0.019 0.000 0.216 228 A C 2.229 179.788 177.584 -0.042 0.000 1.195 228 A CA 1.635 53.605 52.037 -0.113 0.000 0.622 228 A CB -0.846 18.119 19.000 -0.058 0.000 0.831 228 A HN 0.794 nan 8.150 nan 0.000 0.444 229 L N 0.013 121.257 121.223 0.035 0.000 2.043 229 L HA -0.195 4.156 4.340 0.019 0.000 0.212 229 L C 2.357 179.257 176.870 0.050 0.000 1.075 229 L CA 1.893 56.790 54.840 0.094 0.000 0.752 229 L CB -0.276 41.910 42.059 0.213 0.000 0.891 229 L HN 0.221 nan 8.230 nan 0.000 0.432 230 V N -0.109 119.766 119.914 -0.066 0.000 2.287 230 V HA -0.347 3.784 4.120 0.019 0.000 0.248 230 V C 2.203 178.275 176.094 -0.036 0.000 1.053 230 V CA 2.495 64.719 62.300 -0.126 0.000 1.027 230 V CB -0.870 30.717 31.823 -0.393 0.000 0.646 230 V HN 0.434 nan 8.190 nan 0.000 0.447 231 F N 0.105 120.084 119.950 0.048 0.000 2.084 231 F HA -0.160 4.375 4.527 0.013 0.000 0.296 231 F C 2.523 178.331 175.800 0.014 0.000 1.111 231 F CA 1.223 59.231 58.000 0.013 0.000 1.224 231 F CB -0.580 38.409 39.000 -0.017 0.000 0.991 231 F HN 0.156 nan 8.300 nan 0.000 0.471 232 D N 0.498 121.007 120.400 0.181 0.000 2.133 232 D HA -0.176 4.475 4.640 0.019 0.000 0.192 232 D C 2.075 178.429 176.300 0.090 0.000 1.001 232 D CA 1.400 55.465 54.000 0.109 0.000 0.844 232 D CB -0.427 40.425 40.800 0.085 0.000 0.944 232 D HN 0.244 nan 8.370 nan 0.000 0.447 233 E N 0.587 120.864 120.200 0.128 0.000 2.077 233 E HA -0.096 4.266 4.350 0.019 0.000 0.193 233 E C 2.115 178.791 176.600 0.126 0.000 0.989 233 E CA 0.898 57.413 56.400 0.192 0.000 0.800 233 E CB -0.470 29.401 29.700 0.286 0.000 0.746 233 E HN 0.264 nan 8.360 nan 0.000 0.452 234 A N 1.522 124.369 122.820 0.045 0.000 1.877 234 A HA -0.203 4.128 4.320 0.019 0.000 0.216 234 A C 2.228 179.630 177.584 -0.304 0.000 1.186 234 A CA 1.603 53.410 52.037 -0.384 0.000 0.620 234 A CB -0.452 18.506 19.000 -0.070 0.000 0.822 234 A HN 0.121 nan 8.150 nan 0.000 0.443 235 R N -0.365 120.079 120.500 -0.094 0.000 2.082 235 R HA -0.143 4.208 4.340 0.019 0.000 0.234 235 R C 2.322 178.576 176.300 -0.077 0.000 1.136 235 R CA 1.797 57.857 56.100 -0.067 0.000 0.935 235 R CB -0.392 29.906 30.300 -0.004 0.000 0.842 235 R HN 0.466 nan 8.270 nan 0.000 0.430 236 K N 0.165 120.542 120.400 -0.039 0.000 2.127 236 K HA -0.154 4.177 4.320 0.019 0.000 0.208 236 K C 1.534 178.106 176.600 -0.046 0.000 1.047 236 K CA 1.525 57.801 56.287 -0.018 0.000 0.927 236 K CB -0.141 32.374 32.500 0.026 0.000 0.716 236 K HN 0.184 nan 8.250 nan 0.000 0.450 237 A N 0.301 123.047 122.820 -0.123 0.000 2.346 237 A HA 0.241 4.572 4.320 0.019 0.000 0.242 237 A C 1.177 178.656 177.584 -0.175 0.000 1.323 237 A CA 0.655 52.597 52.037 -0.158 0.000 0.940 237 A CB -0.715 18.101 19.000 -0.308 0.000 0.943 237 A HN 0.462 nan 8.150 nan 0.000 0.501 238 G N -0.319 108.406 108.800 -0.124 0.000 2.216 238 G HA2 -0.303 3.668 3.960 0.019 0.000 0.269 238 G HA3 -0.303 3.668 3.960 0.019 0.000 0.269 238 G C 0.341 175.172 174.900 -0.115 0.000 0.981 238 G CA 0.657 45.699 45.100 -0.097 0.000 0.658 238 G HN 0.585 nan 8.290 nan 0.000 0.539 239 I N 2.195 122.658 120.570 -0.179 0.000 2.668 239 I HA 0.123 4.305 4.170 0.019 0.000 0.285 239 I C 1.486 177.531 176.117 -0.119 0.000 1.168 239 I CA 0.870 62.069 61.300 -0.167 0.000 1.424 239 I CB 0.668 38.514 38.000 -0.256 0.000 1.377 239 I HN 0.277 nan 8.210 nan 0.000 0.560 240 T N 5.692 120.193 114.554 -0.089 0.000 2.848 240 T HA 0.261 4.623 4.350 0.019 0.000 0.283 240 T C -0.458 174.193 174.700 -0.083 0.000 0.919 240 T CA -0.710 61.344 62.100 -0.075 0.000 1.071 240 T CB 0.061 68.893 68.868 -0.059 0.000 0.912 240 T HN 0.287 nan 8.240 nan 0.000 0.570 241 L N 4.319 125.485 121.223 -0.095 0.000 2.261 241 L HA 0.633 4.984 4.340 0.019 0.000 0.289 241 L C 1.417 178.213 176.870 -0.124 0.000 1.059 241 L CA -0.211 54.561 54.840 -0.113 0.000 0.816 241 L CB 0.187 42.172 42.059 -0.123 0.000 1.191 241 L HN 0.726 nan 8.230 nan 0.000 0.431 242 A N 5.279 128.027 122.820 -0.119 0.000 2.042 242 A HA -0.185 4.146 4.320 0.019 0.000 0.222 242 A C 1.211 178.717 177.584 -0.130 0.000 1.167 242 A CA 0.989 52.960 52.037 -0.110 0.000 0.649 242 A CB -0.846 18.095 19.000 -0.099 0.000 0.809 242 A HN 0.709 nan 8.150 nan 0.000 0.457 243 L N 1.306 122.415 121.223 -0.192 0.000 2.660 243 L HA 0.033 4.384 4.340 0.019 0.000 0.272 243 L C 1.447 178.227 176.870 -0.150 0.000 1.194 243 L CA 0.931 55.639 54.840 -0.222 0.000 0.945 243 L CB 0.622 42.436 42.059 -0.408 0.000 1.212 243 L HN 0.469 nan 8.230 nan 0.000 0.490 244 T N -0.333 114.157 114.554 -0.108 0.000 3.004 244 T HA 0.219 4.580 4.350 0.019 0.000 0.266 244 T C 0.308 174.981 174.700 -0.044 0.000 0.986 244 T CA -0.183 61.877 62.100 -0.066 0.000 0.902 244 T CB 0.199 69.038 68.868 -0.049 0.000 1.118 244 T HN 0.516 nan 8.240 nan 0.000 0.522 245 E N 0.998 121.168 120.200 -0.050 0.000 2.768 245 E HA 0.475 4.837 4.350 0.019 0.000 0.290 245 E C -1.609 174.988 176.600 -0.005 0.000 1.100 245 E CA -0.597 55.794 56.400 -0.016 0.000 0.768 245 E CB 0.672 30.366 29.700 -0.010 0.000 1.501 245 E HN 0.272 nan 8.360 nan 0.000 0.384 246 L N 3.846 125.085 121.223 0.027 0.000 2.313 246 L HA 0.502 4.853 4.340 0.019 0.000 0.282 246 L C -1.021 175.950 176.870 0.169 0.000 1.092 246 L CA 0.072 54.970 54.840 0.096 0.000 0.831 246 L CB 0.536 42.681 42.059 0.143 0.000 1.159 246 L HN 0.400 nan 8.230 nan 0.000 0.442 247 N N 5.078 123.889 118.700 0.184 0.000 2.479 247 N HA 0.486 5.238 4.740 0.019 0.000 0.261 247 N C -0.503 175.081 175.510 0.124 0.000 0.979 247 N CA -0.361 52.773 53.050 0.140 0.000 0.930 247 N CB 1.831 40.371 38.487 0.090 0.000 1.172 247 N HN 0.751 nan 8.380 nan 0.000 0.499 248 A N 1.823 124.582 122.820 -0.102 0.000 2.332 248 A HA 0.654 4.985 4.320 0.019 0.000 0.258 248 A C 0.059 177.557 177.584 -0.142 0.000 1.087 248 A CA -0.139 51.613 52.037 -0.475 0.000 0.802 248 A CB 0.590 19.096 19.000 -0.823 0.000 1.042 248 A HN 0.394 nan 8.150 nan 0.000 0.489 249 V N 1.046 120.902 119.914 -0.098 0.000 3.048 249 V HA 0.468 4.599 4.120 0.019 0.000 0.303 249 V C -2.862 173.239 176.094 0.012 0.000 1.214 249 V CA -1.213 61.091 62.300 0.007 0.000 0.984 249 V CB 2.470 34.359 31.823 0.109 0.000 1.054 249 V HN 0.817 nan 8.190 nan 0.000 0.430 250 P HA 0.371 nan 4.420 nan 0.000 0.298 250 P C 0.735 178.062 177.300 0.044 0.000 1.365 250 P CA -0.070 63.048 63.100 0.030 0.000 0.835 250 P CB 1.399 33.111 31.700 0.021 0.000 0.948 251 T N 2.418 117.013 114.554 0.069 0.000 2.094 251 T HA -0.358 4.003 4.350 0.019 0.000 0.168 251 T C 1.735 176.470 174.700 0.058 0.000 1.703 251 T CA 3.194 65.340 62.100 0.077 0.000 0.917 251 T CB -1.703 67.215 68.868 0.082 0.000 0.769 251 T HN 0.637 nan 8.240 nan 0.000 0.444 252 S N 2.029 117.749 115.700 0.034 0.000 2.465 252 S HA 0.051 4.533 4.470 0.019 0.000 0.241 252 S C 2.203 176.783 174.600 -0.033 0.000 1.000 252 S CA 1.262 59.468 58.200 0.011 0.000 0.964 252 S CB -0.599 62.606 63.200 0.008 0.000 0.763 252 S HN 0.798 nan 8.310 nan 0.000 0.512 253 A N -0.075 122.705 122.820 -0.067 0.000 2.070 253 A HA 0.145 4.476 4.320 0.019 0.000 0.220 253 A C 0.347 177.683 177.584 -0.414 0.000 1.159 253 A CA 0.720 52.628 52.037 -0.215 0.000 0.656 253 A CB -0.427 18.444 19.000 -0.214 0.000 0.800 253 A HN 0.591 nan 8.150 nan 0.000 0.453 254 Y N -0.230 120.072 120.300 0.003 0.000 2.326 254 Y HA 0.447 5.009 4.550 0.021 0.000 0.329 254 Y C -2.375 173.522 175.900 -0.006 0.000 0.973 254 Y CA -3.295 54.803 58.100 -0.003 0.000 1.162 254 Y CB 0.979 39.435 38.460 -0.006 0.000 1.147 254 Y HN 0.045 nan 8.280 nan 0.000 0.456 255 P HA 0.143 nan 4.420 nan 0.000 0.268 255 P C -0.332 177.010 177.300 0.070 0.000 1.205 255 P CA -0.056 63.097 63.100 0.090 0.000 0.771 255 P CB 0.879 32.625 31.700 0.077 0.000 0.858 256 T N 1.386 115.967 114.554 0.044 0.000 2.921 256 T HA 0.444 4.805 4.350 0.019 0.000 0.297 256 T C -1.950 172.767 174.700 0.027 0.000 1.013 256 T CA -1.813 60.302 62.100 0.026 0.000 0.990 256 T CB 0.947 69.824 68.868 0.016 0.000 1.023 256 T HN 0.048 nan 8.240 nan 0.000 0.447 257 P HA 0.115 nan 4.420 nan 0.000 0.215 257 P C 0.193 177.514 177.300 0.035 0.000 1.157 257 P CA 0.713 63.830 63.100 0.029 0.000 0.874 257 P CB -0.023 31.695 31.700 0.029 0.000 0.790 258 A N -0.568 122.278 122.820 0.043 0.000 2.316 258 A HA 0.405 4.736 4.320 0.019 0.000 0.284 258 A C 0.234 177.841 177.584 0.038 0.000 1.115 258 A CA -0.204 51.865 52.037 0.054 0.000 0.812 258 A CB 0.190 19.244 19.000 0.089 0.000 1.064 258 A HN 0.014 nan 8.150 nan 0.000 0.489 259 S N 2.445 118.161 115.700 0.027 0.000 2.455 259 S HA 0.230 4.712 4.470 0.019 0.000 0.278 259 S C 0.256 174.829 174.600 -0.046 0.000 1.216 259 S CA -0.442 57.761 58.200 0.004 0.000 1.055 259 S CB 0.066 63.269 63.200 0.005 0.000 0.939 259 S HN 0.583 nan 8.310 nan 0.000 0.494 260 R N 2.999 123.465 120.500 -0.057 0.000 2.441 260 R HA 0.340 4.691 4.340 0.019 0.000 0.284 260 R C -2.652 173.564 176.300 -0.140 0.000 1.070 260 R CA -1.926 54.072 56.100 -0.171 0.000 1.047 260 R CB -0.144 30.139 30.300 -0.028 0.000 1.016 260 R HN 0.339 nan 8.270 nan 0.000 0.477 261 P HA 0.133 nan 4.420 nan 0.000 0.278 261 P C 0.561 177.934 177.300 0.122 0.000 1.238 261 P CA -0.205 62.876 63.100 -0.031 0.000 0.794 261 P CB 0.815 32.496 31.700 -0.033 0.000 0.955 262 G N 1.428 110.327 108.800 0.166 0.000 2.453 262 G HA2 -0.104 3.867 3.960 0.019 0.000 0.215 262 G HA3 -0.104 3.867 3.960 0.019 0.000 0.215 262 G C 0.602 175.660 174.900 0.263 0.000 1.147 262 G CA 0.334 45.564 45.100 0.216 0.000 0.802 262 G HN 0.482 nan 8.290 nan 0.000 0.535 263 N N 0.720 119.584 118.700 0.274 0.000 2.817 263 N HA 0.298 5.049 4.740 0.019 0.000 0.234 263 N C 0.139 175.856 175.510 0.345 0.000 1.066 263 N CA -0.273 52.936 53.050 0.265 0.000 0.926 263 N CB 0.958 39.585 38.487 0.235 0.000 1.176 263 N HN -0.125 nan 8.380 nan 0.000 0.506 264 S N 1.527 117.336 115.700 0.182 0.000 2.622 264 S HA 0.206 4.687 4.470 0.019 0.000 0.236 264 S C 0.358 174.865 174.600 -0.155 0.000 0.956 264 S CA -0.343 57.903 58.200 0.077 0.000 0.971 264 S CB -0.074 63.181 63.200 0.091 0.000 0.782 264 S HN 0.435 nan 8.310 nan 0.000 0.468 265 R N 1.898 122.313 120.500 -0.142 0.000 2.309 265 R HA 0.248 4.599 4.340 0.019 0.000 0.331 265 R C -0.576 175.625 176.300 -0.166 0.000 1.116 265 R CA 0.177 56.139 56.100 -0.231 0.000 0.970 265 R CB 0.011 30.146 30.300 -0.275 0.000 1.024 265 R HN 0.278 nan 8.270 nan 0.000 0.472 266 L N 2.622 123.755 121.223 -0.150 0.000 2.312 266 L HA 0.223 4.574 4.340 0.019 0.000 0.281 266 L C 0.338 177.224 176.870 0.028 0.000 1.070 266 L CA -0.755 54.040 54.840 -0.075 0.000 0.805 266 L CB 1.077 43.024 42.059 -0.188 0.000 1.174 266 L HN 0.492 nan 8.230 nan 0.000 0.434 267 N N 0.658 119.477 118.700 0.198 0.000 2.426 267 N HA 0.158 4.909 4.740 0.019 0.000 0.275 267 N C 0.392 176.062 175.510 0.267 0.000 1.019 267 N CA -0.322 52.831 53.050 0.172 0.000 0.941 267 N CB 1.322 39.883 38.487 0.123 0.000 1.123 267 N HN 0.633 nan 8.380 nan 0.000 0.486 268 T N -0.241 114.424 114.554 0.185 0.000 3.085 268 T HA 0.172 4.533 4.350 0.019 0.000 0.264 268 T C 0.743 175.584 174.700 0.234 0.000 1.019 268 T CA -0.216 62.022 62.100 0.230 0.000 0.910 268 T CB -0.056 68.910 68.868 0.163 0.000 1.059 268 T HN 0.393 nan 8.240 nan 0.000 0.542 269 E N 2.106 122.404 120.200 0.164 0.000 2.187 269 E HA -0.211 4.150 4.350 0.019 0.000 0.199 269 E C 1.846 178.543 176.600 0.161 0.000 1.004 269 E CA 1.117 57.598 56.400 0.134 0.000 0.813 269 E CB -0.102 29.648 29.700 0.083 0.000 0.736 269 E HN 0.674 nan 8.360 nan 0.000 0.468 270 K N 0.187 120.704 120.400 0.195 0.000 2.002 270 K HA -0.155 4.176 4.320 0.019 0.000 0.209 270 K C 2.137 178.966 176.600 0.382 0.000 1.048 270 K CA 1.050 57.475 56.287 0.229 0.000 0.930 270 K CB -0.286 32.318 32.500 0.173 0.000 0.714 270 K HN 0.029 nan 8.250 nan 0.000 0.438 271 F N 2.208 122.387 119.950 0.381 0.000 2.126 271 F HA -0.233 4.306 4.527 0.020 0.000 0.299 271 F C 2.291 178.250 175.800 0.265 0.000 1.096 271 F CA 1.715 59.965 58.000 0.417 0.000 1.255 271 F CB -0.069 39.094 39.000 0.273 0.000 0.997 271 F HN 0.182 nan 8.300 nan 0.000 0.479 272 Q N 0.048 120.058 119.800 0.351 0.000 2.020 272 Q HA -0.245 4.106 4.340 0.019 0.000 0.202 272 Q C 2.332 178.368 176.000 0.059 0.000 0.982 272 Q CA 2.191 58.117 55.803 0.206 0.000 0.838 272 Q CB -0.359 28.487 28.738 0.180 0.000 0.899 272 Q HN 0.550 nan 8.270 nan 0.000 0.423 273 R N 0.182 120.713 120.500 0.052 0.000 2.073 273 R HA -0.039 4.312 4.340 0.019 0.000 0.229 273 R C 1.729 177.975 176.300 -0.089 0.000 1.120 273 R CA 1.579 57.674 56.100 -0.008 0.000 0.967 273 R CB -0.355 29.949 30.300 0.006 0.000 0.862 273 R HN 0.095 nan 8.270 nan 0.000 0.436 274 N N 0.372 119.003 118.700 -0.116 0.000 2.084 274 N HA -0.100 4.652 4.740 0.019 0.000 0.190 274 N C 1.012 176.102 175.510 -0.701 0.000 1.030 274 N CA 1.423 54.265 53.050 -0.347 0.000 0.849 274 N CB -0.173 38.166 38.487 -0.247 0.000 1.012 274 N HN 0.247 nan 8.380 nan 0.000 0.423 275 F N -0.201 119.497 119.950 -0.421 0.000 2.727 275 F HA 0.177 4.716 4.527 0.020 0.000 0.302 275 F C 0.655 176.292 175.800 -0.272 0.000 1.097 275 F CA -0.062 57.661 58.000 -0.461 0.000 1.330 275 F CB 0.239 38.698 39.000 -0.902 0.000 1.084 275 F HN -0.085 nan 8.300 nan 0.000 0.578 276 D N 1.598 121.937 120.400 -0.101 0.000 2.800 276 D HA -0.199 4.452 4.640 0.019 0.000 0.232 276 D C -0.548 175.734 176.300 -0.031 0.000 1.137 276 D CA 0.520 54.486 54.000 -0.057 0.000 0.718 276 D CB -1.085 39.676 40.800 -0.064 0.000 1.084 276 D HN 0.197 nan 8.370 nan 0.000 0.432 277 L N 0.448 121.678 121.223 0.012 0.000 2.333 277 L HA 0.521 4.872 4.340 0.019 0.000 0.269 277 L C 0.677 177.613 176.870 0.109 0.000 1.010 277 L CA -1.123 53.756 54.840 0.066 0.000 0.818 277 L CB 1.675 43.851 42.059 0.194 0.000 1.306 277 L HN -0.131 nan 8.230 nan 0.000 0.430 278 I N 2.900 123.512 120.570 0.070 0.000 2.488 278 I HA 0.356 4.537 4.170 0.019 0.000 0.299 278 I C -0.142 176.012 176.117 0.062 0.000 0.984 278 I CA -0.430 60.905 61.300 0.058 0.000 1.250 278 I CB 1.495 39.505 38.000 0.017 0.000 1.389 278 I HN 0.414 nan 8.210 nan 0.000 0.488 279 L N 6.526 127.777 121.223 0.047 0.000 2.490 279 L HA 0.348 4.699 4.340 0.019 0.000 0.256 279 L C -2.387 174.490 176.870 0.010 0.000 1.089 279 L CA -1.380 53.469 54.840 0.014 0.000 0.916 279 L CB 1.355 43.419 42.059 0.009 0.000 1.188 279 L HN 0.353 nan 8.230 nan 0.000 0.476 280 P HA 0.160 nan 4.420 nan 0.000 0.276 280 P C -0.606 176.694 177.300 0.000 0.000 1.252 280 P CA -0.628 62.471 63.100 -0.002 0.000 0.802 280 P CB 0.499 32.195 31.700 -0.008 0.000 1.035 281 Q N 1.069 120.850 119.800 -0.032 0.000 2.315 281 Q HA -0.075 4.276 4.340 0.019 0.000 0.289 281 Q C 1.415 177.358 176.000 -0.095 0.000 1.044 281 Q CA 0.340 56.100 55.803 -0.072 0.000 0.920 281 Q CB 0.148 28.794 28.738 -0.153 0.000 1.214 281 Q HN 0.754 nan 8.270 nan 0.000 0.392 282 W N 3.569 124.838 121.300 -0.052 0.000 2.342 282 W HA -0.212 4.458 4.660 0.015 0.000 0.297 282 W C 0.638 177.131 176.519 -0.044 0.000 1.213 282 W CA 0.937 58.249 57.345 -0.055 0.000 1.251 282 W CB -0.386 28.999 29.460 -0.124 0.000 1.136 282 W HN 0.593 nan 8.180 nan 0.000 0.526 283 E N 1.401 121.046 120.200 -0.926 0.000 2.049 283 E HA -0.222 4.139 4.350 0.019 0.000 0.198 283 E C 2.245 178.673 176.600 -0.286 0.000 1.007 283 E CA 2.434 58.303 56.400 -0.884 0.000 0.809 283 E CB -0.954 28.173 29.700 -0.956 0.000 0.749 283 E HN 0.163 nan 8.360 nan 0.000 0.450 284 L N 0.385 121.483 121.223 -0.208 0.000 1.997 284 L HA -0.227 4.124 4.340 0.019 0.000 0.216 284 L C 2.453 179.319 176.870 -0.007 0.000 1.074 284 L CA 2.088 56.874 54.840 -0.089 0.000 0.763 284 L CB -1.050 40.968 42.059 -0.067 0.000 0.890 284 L HN 0.319 nan 8.230 nan 0.000 0.434 285 G N -1.088 107.748 108.800 0.059 0.000 2.476 285 G HA2 -0.248 3.723 3.960 0.019 0.000 0.218 285 G HA3 -0.248 3.723 3.960 0.019 0.000 0.218 285 G C 1.577 176.593 174.900 0.193 0.000 1.164 285 G CA 1.215 46.423 45.100 0.181 0.000 0.768 285 G HN 0.265 nan 8.290 nan 0.000 0.560 286 V N 0.695 120.655 119.914 0.077 0.000 2.295 286 V HA -0.164 3.967 4.120 0.019 0.000 0.246 286 V C 2.794 178.861 176.094 -0.045 0.000 1.049 286 V CA 2.347 64.585 62.300 -0.102 0.000 1.024 286 V CB -0.496 31.345 31.823 0.031 0.000 0.648 286 V HN 0.360 nan 8.190 nan 0.000 0.447 287 K N -0.222 120.164 120.400 -0.023 0.000 2.032 287 K HA -0.221 4.111 4.320 0.019 0.000 0.209 287 K C 2.403 178.992 176.600 -0.018 0.000 1.048 287 K CA 1.675 57.952 56.287 -0.017 0.000 0.927 287 K CB -0.304 32.183 32.500 -0.022 0.000 0.712 287 K HN 0.278 nan 8.250 nan 0.000 0.441 288 R N 1.196 121.698 120.500 0.003 0.000 2.094 288 R HA -0.230 4.121 4.340 0.019 0.000 0.239 288 R C 2.465 178.765 176.300 -0.000 0.000 1.137 288 R CA 2.347 58.456 56.100 0.015 0.000 0.943 288 R CB -0.250 30.076 30.300 0.043 0.000 0.850 288 R HN 0.240 nan 8.270 nan 0.000 0.433 289 M N -0.140 119.474 119.600 0.024 0.000 2.175 289 M HA -0.072 4.420 4.480 0.019 0.000 0.264 289 M C 1.775 177.988 176.300 -0.145 0.000 1.063 289 M CA 1.732 57.036 55.300 0.008 0.000 1.119 289 M CB -0.499 32.182 32.600 0.135 0.000 1.377 289 M HN 0.126 nan 8.290 nan 0.000 0.415 290 L N -0.057 121.028 121.223 -0.229 0.000 2.046 290 L HA -0.150 4.201 4.340 0.019 0.000 0.208 290 L C 2.463 178.930 176.870 -0.671 0.000 1.077 290 L CA 1.738 56.241 54.840 -0.563 0.000 0.747 290 L CB -1.338 40.487 42.059 -0.389 0.000 0.896 290 L HN 0.427 nan 8.230 nan 0.000 0.432 291 T N -0.669 113.738 114.554 -0.244 0.000 2.746 291 T HA -0.198 4.163 4.350 0.019 0.000 0.267 291 T C 1.738 176.393 174.700 -0.075 0.000 1.039 291 T CA 1.402 63.456 62.100 -0.075 0.000 1.142 291 T CB -0.161 68.708 68.868 0.002 0.000 0.866 291 T HN 0.396 nan 8.240 nan 0.000 0.444 292 E N 0.494 120.640 120.200 -0.089 0.000 2.110 292 E HA -0.074 4.287 4.350 0.019 0.000 0.193 292 E C 2.239 178.799 176.600 -0.067 0.000 0.988 292 E CA 0.942 57.314 56.400 -0.047 0.000 0.804 292 E CB -0.174 29.513 29.700 -0.021 0.000 0.745 292 E HN 0.499 nan 8.360 nan 0.000 0.458 293 M N -0.099 119.393 119.600 -0.181 0.000 2.098 293 M HA -0.094 4.397 4.480 0.019 0.000 0.262 293 M C 1.556 177.838 176.300 -0.029 0.000 1.072 293 M CA 1.214 56.412 55.300 -0.170 0.000 1.133 293 M CB -0.134 32.274 32.600 -0.321 0.000 1.344 293 M HN 0.075 nan 8.290 nan 0.000 0.414 294 F N 0.060 120.022 119.950 0.019 0.000 2.722 294 F HA -0.003 4.521 4.527 -0.005 0.000 0.298 294 F C 1.062 176.871 175.800 0.014 0.000 1.175 294 F CA 0.376 58.385 58.000 0.015 0.000 1.462 294 F CB -1.766 37.243 39.000 0.016 0.000 1.111 294 F HN -0.057 nan 8.300 nan 0.000 0.592 295 T N 0.733 115.373 114.554 0.143 0.000 3.162 295 T HA 0.138 4.499 4.350 0.019 0.000 0.316 295 T C 0.629 175.375 174.700 0.076 0.000 1.182 295 T CA 0.054 62.210 62.100 0.094 0.000 1.015 295 T CB -0.174 68.731 68.868 0.060 0.000 1.089 295 T HN -0.029 nan 8.240 nan 0.000 0.646 296 T N 3.696 118.300 114.554 0.084 0.000 3.471 296 T HA 0.369 4.730 4.350 0.019 0.000 0.355 296 T C 0.097 174.822 174.700 0.042 0.000 1.775 296 T CA -0.278 61.860 62.100 0.063 0.000 1.305 296 T CB 0.049 68.962 68.868 0.075 0.000 1.171 296 T HN 0.389 nan 8.240 nan 0.000 0.776 297 T N 1.667 116.242 114.554 0.035 0.000 3.041 297 T HA 0.440 4.801 4.350 0.019 0.000 0.321 297 T C -0.041 174.672 174.700 0.022 0.000 1.184 297 T CA -0.604 61.511 62.100 0.025 0.000 1.050 297 T CB 1.973 70.855 68.868 0.022 0.000 1.159 297 T HN 0.268 nan 8.240 nan 0.000 0.469 298 T N 0.000 114.565 114.554 0.018 0.000 3.816 298 T HA 0.000 4.361 4.350 0.019 0.000 0.228 298 T CA 0.000 62.109 62.100 0.015 0.000 1.349 298 T CB 0.000 68.875 68.868 0.012 0.000 0.612 298 T HN 0.000 nan 8.240 nan 0.000 0.658