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 2d9q_1_B DATA FIRST_RESID 3 DATA SEQUENCE cGHISVSAPI VHLGDPITAS cIIKQNcSHL DPEPQILWRL GAELQPGGRQ DATA SEQUENCE QRLSDGTQES IITLPHLNHT QAFLScSLNW GNSLQILDQV ELRAGYPPAI DATA SEQUENCE PHNLScLMNL TTSSLIcQWE PGPETHLPTS FTLKSFKSRG NcQTQGDSIL DATA SEQUENCE DcVPKDGQSH cSIPRKHLLL YQNMGIWVQA ENALGTSMSP QLcLDPMDVV DATA SEQUENCE KLEPPMLRTM DPXXXXXXXQ AGcLQLSWEP WQPGLHINQK cELRHKPQRG DATA SEQUENCE EASWALVGPL PLEALQYELc GLLPATAYTL QIRcIRWPLP GHWSDWSPSL DATA SEQUENCE ELRTTE 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.104 174.090 0.023 0.000 1.270 3 c CA 0.000 56.330 56.329 0.001 0.000 1.963 3 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 4 G N 0.855 109.666 108.800 0.018 0.000 2.712 4 G HA2 0.432 4.392 3.960 0.000 0.000 0.258 4 G HA3 0.432 4.392 3.960 0.000 0.000 0.258 4 G C -0.784 174.183 174.900 0.111 0.000 1.241 4 G CA 0.778 45.907 45.100 0.048 0.000 0.923 4 G HN 0.807 nan 8.290 nan 0.000 0.548 5 H N -0.522 118.551 119.070 0.005 0.000 3.096 5 H HA 0.291 4.847 4.556 0.000 0.000 0.335 5 H C -0.635 174.729 175.328 0.060 0.000 0.990 5 H CA -0.913 55.151 56.048 0.026 0.000 1.393 5 H CB 0.612 30.390 29.762 0.026 0.000 1.742 5 H HN 0.319 nan 8.280 nan 0.000 0.501 6 I N 3.020 123.673 120.570 0.137 0.000 2.638 6 I HA 0.220 4.390 4.170 0.000 0.000 0.286 6 I C 0.485 176.731 176.117 0.215 0.000 1.088 6 I CA -0.067 61.367 61.300 0.223 0.000 1.397 6 I CB 1.295 39.409 38.000 0.190 0.000 1.414 6 I HN 0.438 nan 8.210 nan 0.000 0.566 7 S N 3.950 119.806 115.700 0.260 0.000 2.536 7 S HA 0.691 5.161 4.470 0.000 0.000 0.271 7 S C -0.785 173.888 174.600 0.122 0.000 1.134 7 S CA -0.616 57.703 58.200 0.199 0.000 0.897 7 S CB 1.612 64.956 63.200 0.240 0.000 1.094 7 S HN 0.432 nan 8.310 nan 0.000 0.473 8 V N 1.810 121.769 119.914 0.075 0.000 3.113 8 V HA 0.729 4.849 4.120 0.000 0.000 0.316 8 V C 1.192 177.298 176.094 0.020 0.000 1.125 8 V CA -0.130 62.189 62.300 0.031 0.000 1.026 8 V CB 1.053 32.886 31.823 0.017 0.000 1.080 8 V HN 0.920 nan 8.190 nan 0.000 0.444 9 S N 1.210 116.911 115.700 0.001 0.000 2.343 9 S HA 0.270 4.740 4.470 0.000 0.000 0.212 9 S C 0.938 175.540 174.600 0.003 0.000 1.033 9 S CA 0.856 59.057 58.200 0.002 0.000 1.004 9 S CB -0.463 62.734 63.200 -0.006 0.000 0.977 9 S HN 1.907 nan 8.310 nan 0.000 0.427 10 A N 2.190 125.008 122.820 -0.003 0.000 2.335 10 A HA 0.665 4.985 4.320 0.000 0.000 0.304 10 A C -1.883 175.691 177.584 -0.016 0.000 1.118 10 A CA -1.825 50.208 52.037 -0.007 0.000 0.757 10 A CB 1.262 20.260 19.000 -0.004 0.000 1.188 10 A HN 0.305 nan 8.150 nan 0.000 0.460 11 P HA 0.054 nan 4.420 nan 0.000 0.222 11 P C 0.059 177.330 177.300 -0.049 0.000 1.153 11 P CA 0.979 64.058 63.100 -0.035 0.000 0.798 11 P CB 0.200 31.881 31.700 -0.031 0.000 0.796 12 I N 0.144 120.685 120.570 -0.047 0.000 2.647 12 I HA 0.392 4.562 4.170 0.000 0.000 0.295 12 I C -0.084 175.993 176.117 -0.066 0.000 1.078 12 I CA -1.140 60.123 61.300 -0.062 0.000 1.048 12 I CB 2.581 40.541 38.000 -0.067 0.000 1.239 12 I HN -0.234 nan 8.210 nan 0.000 0.421 13 V N 0.473 120.345 119.914 -0.071 0.000 3.279 13 V HA 0.501 4.621 4.120 0.000 0.000 0.296 13 V C -0.707 175.366 176.094 -0.036 0.000 1.470 13 V CA -0.906 61.360 62.300 -0.057 0.000 1.065 13 V CB 1.781 33.606 31.823 0.003 0.000 1.124 13 V HN 0.675 nan 8.190 nan 0.000 0.461 14 H N 1.207 120.272 119.070 -0.008 0.000 2.745 14 H HA 0.457 5.013 4.556 -0.000 0.000 0.373 14 H C 1.304 176.623 175.328 -0.014 0.000 1.226 14 H CA 0.888 56.942 56.048 0.010 0.000 1.435 14 H CB 0.966 30.747 29.762 0.033 0.000 1.461 14 H HN 0.819 nan 8.280 nan 0.000 0.616 15 L N 0.523 121.836 121.223 0.151 0.000 3.210 15 L HA -0.350 3.990 4.340 0.000 0.000 0.221 15 L C 1.309 178.188 176.870 0.015 0.000 3.867 15 L CA 2.038 56.947 54.840 0.115 0.000 0.726 15 L CB -1.554 40.675 42.059 0.284 0.000 2.988 15 L HN 0.800 nan 8.230 nan 0.000 0.412 16 G N -0.535 108.286 108.800 0.035 0.000 4.988 16 G HA2 0.401 4.361 3.960 0.000 0.000 0.227 16 G HA3 0.401 4.361 3.960 0.000 0.000 0.227 16 G C -0.719 174.181 174.900 0.001 0.000 0.955 16 G CA -0.328 44.774 45.100 0.003 0.000 0.784 16 G HN 0.266 nan 8.290 nan 0.000 0.537 17 D N 0.999 121.421 120.400 0.036 0.000 2.437 17 D HA 0.483 5.123 4.640 0.000 0.000 0.259 17 D C -2.122 174.226 176.300 0.080 0.000 1.118 17 D CA -1.313 52.716 54.000 0.048 0.000 1.017 17 D CB 2.061 42.897 40.800 0.060 0.000 1.120 17 D HN 0.095 nan 8.370 nan 0.000 0.541 18 P HA 0.426 nan 4.420 nan 0.000 0.278 18 P C -0.602 176.708 177.300 0.017 0.000 1.258 18 P CA -0.297 62.833 63.100 0.049 0.000 0.811 18 P CB 1.339 33.065 31.700 0.044 0.000 1.063 19 I N -0.777 119.786 120.570 -0.012 0.000 2.994 19 I HA 0.474 4.644 4.170 0.000 0.000 0.306 19 I C -0.282 175.792 176.117 -0.071 0.000 1.195 19 I CA -0.629 60.651 61.300 -0.033 0.000 1.001 19 I CB 2.584 40.563 38.000 -0.036 0.000 1.244 19 I HN 0.169 nan 8.210 nan 0.000 0.437 20 T N 2.552 117.058 114.554 -0.081 0.000 2.991 20 T HA 0.756 5.106 4.350 0.000 0.000 0.303 20 T C -1.147 173.473 174.700 -0.134 0.000 1.015 20 T CA -0.401 61.626 62.100 -0.122 0.000 1.007 20 T CB 1.703 70.522 68.868 -0.081 0.000 1.034 20 T HN 0.784 nan 8.240 nan 0.000 0.446 21 A N 2.368 125.040 122.820 -0.247 0.000 2.527 21 A HA 0.914 5.234 4.320 0.000 0.000 0.293 21 A C -0.340 177.118 177.584 -0.210 0.000 1.117 21 A CA -0.804 51.114 52.037 -0.198 0.000 0.723 21 A CB 1.622 20.518 19.000 -0.174 0.000 1.313 21 A HN 0.911 nan 8.150 nan 0.000 0.411 22 S N -0.500 115.240 115.700 0.066 0.000 2.449 22 S HA 0.503 4.973 4.470 0.000 0.000 0.310 22 S C -0.669 174.251 174.600 0.534 0.000 1.096 22 S CA -0.562 57.775 58.200 0.228 0.000 1.095 22 S CB 0.896 64.182 63.200 0.143 0.000 1.007 22 S HN 1.130 nan 8.310 nan 0.000 0.474 23 c N 5.318 124.325 118.600 0.679 0.000 2.239 23 c HA 0.547 5.117 4.570 0.000 0.000 0.323 23 c C -0.039 174.149 174.090 0.163 0.000 1.205 23 c CA -0.803 55.721 56.329 0.325 0.000 1.584 23 c CB -1.715 40.734 42.510 -0.101 0.000 2.201 23 c HN 0.909 nan 8.230 nan 0.000 0.475 24 I N 7.067 127.717 120.570 0.133 0.000 2.191 24 I HA 0.166 4.336 4.170 0.000 0.000 0.289 24 I C 0.474 176.617 176.117 0.044 0.000 1.141 24 I CA 0.157 61.500 61.300 0.071 0.000 1.430 24 I CB -0.257 37.761 38.000 0.029 0.000 1.497 24 I HN 0.546 nan 8.210 nan 0.000 0.636 25 I N 4.515 125.101 120.570 0.027 0.000 2.483 25 I HA 0.110 4.280 4.170 0.000 0.000 0.291 25 I C 0.470 176.591 176.117 0.006 0.000 1.112 25 I CA -0.187 61.116 61.300 0.005 0.000 1.350 25 I CB -0.172 37.813 38.000 -0.024 0.000 1.419 25 I HN 0.147 nan 8.210 nan 0.000 0.523 26 K N 6.355 126.759 120.400 0.005 0.000 2.339 26 K HA 0.196 4.516 4.320 0.000 0.000 0.286 26 K C 0.663 177.259 176.600 -0.007 0.000 1.050 26 K CA 0.351 56.638 56.287 -0.001 0.000 0.956 26 K CB 0.734 33.233 32.500 -0.001 0.000 0.990 26 K HN 0.704 nan 8.250 nan 0.000 0.475 27 Q N 2.415 122.211 119.800 -0.007 0.000 2.472 27 Q HA -0.102 4.238 4.340 0.000 0.000 0.208 27 Q C 0.861 176.849 176.000 -0.020 0.000 0.958 27 Q CA 0.269 56.066 55.803 -0.010 0.000 0.932 27 Q CB 0.023 28.758 28.738 -0.005 0.000 1.007 27 Q HN 0.646 nan 8.270 nan 0.000 0.508 28 N N 1.029 119.716 118.700 -0.021 0.000 2.513 28 N HA -0.108 4.632 4.740 0.000 0.000 0.187 28 N C -0.213 175.271 175.510 -0.043 0.000 1.056 28 N CA 0.856 53.889 53.050 -0.029 0.000 0.907 28 N CB 0.198 38.672 38.487 -0.022 0.000 0.954 28 N HN 0.319 nan 8.380 nan 0.000 0.445 29 c N -0.597 117.976 118.600 -0.045 0.000 2.887 29 c HA 0.657 5.227 4.570 0.000 0.000 0.379 29 c C -1.100 172.957 174.090 -0.055 0.000 1.064 29 c CA -1.128 55.164 56.329 -0.062 0.000 1.282 29 c CB 0.349 42.827 42.510 -0.054 0.000 1.749 29 c HN 0.163 nan 8.230 nan 0.000 0.489 30 S N 1.593 117.255 115.700 -0.063 0.000 2.677 30 S HA 0.251 4.721 4.470 0.000 0.000 0.328 30 S C -0.086 174.503 174.600 -0.018 0.000 0.762 30 S CA -0.644 57.538 58.200 -0.030 0.000 0.740 30 S CB -0.509 62.684 63.200 -0.012 0.000 1.010 30 S HN 0.864 nan 8.310 nan 0.000 0.528 31 H N 2.377 121.304 119.070 -0.239 0.000 2.419 31 H HA 0.067 4.623 4.556 0.000 0.000 0.297 31 H C 0.858 176.188 175.328 0.003 0.000 1.044 31 H CA 0.930 56.889 56.048 -0.148 0.000 1.178 31 H CB 0.030 29.643 29.762 -0.249 0.000 1.407 31 H HN 0.465 nan 8.280 nan 0.000 0.574 32 L N 3.213 124.580 121.223 0.240 0.000 2.485 32 L HA -0.028 4.312 4.340 0.000 0.000 0.279 32 L C -0.305 176.624 176.870 0.098 0.000 1.124 32 L CA -0.203 54.733 54.840 0.160 0.000 0.888 32 L CB 0.090 42.256 42.059 0.178 0.000 1.217 32 L HN 0.271 nan 8.230 nan 0.000 0.464 33 D N 7.894 128.330 120.400 0.060 0.000 2.450 33 D HA 0.016 4.656 4.640 0.000 0.000 0.247 33 D C -1.313 175.006 176.300 0.031 0.000 1.162 33 D CA -0.961 53.058 54.000 0.033 0.000 0.879 33 D CB 1.299 42.110 40.800 0.018 0.000 1.163 33 D HN 0.384 nan 8.370 nan 0.000 0.472 34 P HA -0.322 nan 4.420 nan 0.000 0.231 34 P C 0.988 178.300 177.300 0.021 0.000 1.139 34 P CA 1.446 64.556 63.100 0.016 0.000 0.891 34 P CB 0.146 31.852 31.700 0.009 0.000 0.723 35 E N -0.699 119.516 120.200 0.026 0.000 2.240 35 E HA -0.211 4.139 4.350 0.000 0.000 0.236 35 E C -1.186 175.431 176.600 0.029 0.000 1.085 35 E CA 1.406 57.822 56.400 0.028 0.000 0.979 35 E CB -2.641 27.077 29.700 0.030 0.000 0.845 35 E HN 0.454 nan 8.360 nan 0.000 0.483 36 P HA -0.065 nan 4.420 nan 0.000 0.256 36 P C -0.457 176.853 177.300 0.017 0.000 1.173 36 P CA 0.477 63.595 63.100 0.031 0.000 0.768 36 P CB 0.305 32.033 31.700 0.047 0.000 0.758 37 Q N 2.775 122.584 119.800 0.015 0.000 2.333 37 Q HA 0.069 4.409 4.340 0.000 0.000 0.299 37 Q C 0.452 176.443 176.000 -0.016 0.000 1.067 37 Q CA 0.375 56.186 55.803 0.013 0.000 0.943 37 Q CB -0.047 28.707 28.738 0.027 0.000 1.233 37 Q HN 0.478 nan 8.270 nan 0.000 0.401 38 I N 2.321 122.865 120.570 -0.044 0.000 2.416 38 I HA 0.316 4.486 4.170 0.000 0.000 0.288 38 I C -0.752 175.245 176.117 -0.200 0.000 1.051 38 I CA -0.697 60.516 61.300 -0.145 0.000 1.375 38 I CB 0.152 38.025 38.000 -0.213 0.000 1.407 38 I HN 0.421 nan 8.210 nan 0.000 0.516 39 L N 4.078 125.175 121.223 -0.209 0.000 2.307 39 L HA 0.582 4.922 4.340 0.000 0.000 0.284 39 L C -1.217 175.535 176.870 -0.196 0.000 1.023 39 L CA -0.605 54.153 54.840 -0.137 0.000 0.810 39 L CB 0.878 42.922 42.059 -0.025 0.000 1.231 39 L HN 0.641 nan 8.230 nan 0.000 0.423 40 W N 2.516 123.830 121.300 0.024 0.000 2.365 40 W HA 0.650 5.310 4.660 -0.000 0.000 0.316 40 W C 0.316 176.850 176.519 0.025 0.000 1.164 40 W CA -0.199 57.162 57.345 0.026 0.000 1.204 40 W CB 1.345 30.819 29.460 0.023 0.000 1.213 40 W HN 0.433 nan 8.180 nan 0.000 0.539 41 R N 1.764 122.406 120.500 0.236 0.000 2.837 41 R HA 0.456 4.796 4.340 0.000 0.000 0.271 41 R C -0.454 175.951 176.300 0.174 0.000 0.993 41 R CA -1.040 55.159 56.100 0.165 0.000 0.931 41 R CB 1.653 32.007 30.300 0.090 0.000 1.206 41 R HN 0.404 nan 8.270 nan 0.000 0.474 42 L N 2.518 123.820 121.223 0.131 0.000 3.084 42 L HA 0.289 4.629 4.340 0.000 0.000 0.238 42 L C -0.271 176.659 176.870 0.099 0.000 1.327 42 L CA 0.316 55.227 54.840 0.117 0.000 1.094 42 L CB 0.418 42.536 42.059 0.099 0.000 1.477 42 L HN 1.023 nan 8.230 nan 0.000 0.514 43 G N 1.015 109.879 108.800 0.107 0.000 3.273 43 G HA2 -0.038 3.922 3.960 0.000 0.000 0.325 43 G HA3 -0.038 3.922 3.960 0.000 0.000 0.325 43 G C 0.817 175.740 174.900 0.039 0.000 0.960 43 G CA -0.026 45.119 45.100 0.075 0.000 0.808 43 G HN 1.066 nan 8.290 nan 0.000 0.387 44 A N 0.554 123.390 122.820 0.027 0.000 2.816 44 A HA -0.078 4.242 4.320 0.000 0.000 0.270 44 A C 0.525 178.123 177.584 0.024 0.000 1.413 44 A CA 2.773 54.819 52.037 0.015 0.000 0.866 44 A CB -1.405 17.596 19.000 0.001 0.000 1.032 44 A HN 2.171 nan 8.150 nan 0.000 0.642 45 E N -0.711 119.513 120.200 0.041 0.000 2.265 45 E HA 0.656 5.006 4.350 0.000 0.000 0.262 45 E C -0.211 176.428 176.600 0.064 0.000 0.889 45 E CA -0.539 55.890 56.400 0.047 0.000 0.789 45 E CB 0.961 30.693 29.700 0.052 0.000 1.221 45 E HN 0.450 nan 8.360 nan 0.000 0.414 46 L N 3.267 124.523 121.223 0.056 0.000 2.456 46 L HA 0.136 4.476 4.340 0.000 0.000 0.272 46 L C -0.080 176.841 176.870 0.084 0.000 1.189 46 L CA 0.095 54.978 54.840 0.072 0.000 0.846 46 L CB 0.617 42.708 42.059 0.054 0.000 1.111 46 L HN 0.450 nan 8.230 nan 0.000 0.475 47 Q N 4.734 124.607 119.800 0.121 0.000 2.333 47 Q HA 0.398 4.738 4.340 0.000 0.000 0.265 47 Q C -1.859 174.194 176.000 0.089 0.000 0.989 47 Q CA -1.846 54.018 55.803 0.102 0.000 0.842 47 Q CB 1.401 30.209 28.738 0.117 0.000 1.262 47 Q HN 0.376 nan 8.270 nan 0.000 0.451 48 P HA -0.023 nan 4.420 nan 0.000 0.279 48 P C 0.652 177.964 177.300 0.020 0.000 1.278 48 P CA 0.770 63.889 63.100 0.032 0.000 0.846 48 P CB 0.395 32.099 31.700 0.008 0.000 1.218 49 G N -2.652 106.150 108.800 0.004 0.000 2.284 49 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 49 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 49 G C 0.706 175.602 174.900 -0.006 0.000 0.997 49 G CA 0.459 45.546 45.100 -0.021 0.000 0.621 49 G HN 0.900 nan 8.290 nan 0.000 0.534 50 G N -0.044 108.791 108.800 0.060 0.000 2.353 50 G HA2 0.431 4.391 3.960 0.000 0.000 0.239 50 G HA3 0.431 4.391 3.960 0.000 0.000 0.239 50 G C 0.063 175.024 174.900 0.102 0.000 1.295 50 G CA 0.144 45.328 45.100 0.139 0.000 0.884 50 G HN 0.612 nan 8.290 nan 0.000 0.537 51 R N 1.661 122.218 120.500 0.095 0.000 2.507 51 R HA 0.136 4.476 4.340 0.000 0.000 0.298 51 R C -0.360 175.997 176.300 0.096 0.000 1.087 51 R CA -0.590 55.556 56.100 0.076 0.000 0.917 51 R CB 1.491 31.811 30.300 0.033 0.000 1.173 51 R HN 0.514 nan 8.270 nan 0.000 0.472 52 Q N 2.854 122.713 119.800 0.098 0.000 2.325 52 Q HA -0.029 4.311 4.340 0.000 0.000 0.256 52 Q C 0.005 176.047 176.000 0.070 0.000 1.142 52 Q CA 0.447 56.309 55.803 0.098 0.000 0.902 52 Q CB 1.377 30.163 28.738 0.080 0.000 1.350 52 Q HN 0.439 nan 8.270 nan 0.000 0.449 53 Q N 2.780 122.623 119.800 0.072 0.000 2.860 53 Q HA 0.410 4.750 4.340 0.000 0.000 0.207 53 Q C -0.311 175.716 176.000 0.044 0.000 1.139 53 Q CA 0.372 56.206 55.803 0.052 0.000 0.661 53 Q CB 0.693 29.461 28.738 0.050 0.000 4.670 53 Q HN 0.541 nan 8.270 nan 0.000 0.380 54 R N -1.684 118.838 120.500 0.037 0.000 2.780 54 R HA 0.290 4.630 4.340 0.000 0.000 0.280 54 R C -0.733 175.581 176.300 0.023 0.000 1.016 54 R CA -0.274 55.844 56.100 0.029 0.000 0.854 54 R CB -0.132 30.182 30.300 0.024 0.000 1.293 54 R HN 0.544 nan 8.270 nan 0.000 0.483 55 L N 0.281 121.514 121.223 0.018 0.000 2.556 55 L HA 0.268 4.608 4.340 0.000 0.000 0.226 55 L C 0.650 177.527 176.870 0.011 0.000 1.089 55 L CA 1.573 56.421 54.840 0.012 0.000 0.864 55 L CB 0.274 42.337 42.059 0.008 0.000 1.067 55 L HN 0.869 nan 8.230 nan 0.000 0.477 56 S N -0.090 115.617 115.700 0.012 0.000 4.078 56 S HA -0.288 4.182 4.470 0.000 0.000 0.254 56 S C 0.722 175.327 174.600 0.009 0.000 1.830 56 S CA 0.890 59.097 58.200 0.011 0.000 4.164 56 S CB -1.637 61.569 63.200 0.009 0.000 0.248 56 S HN 0.521 nan 8.310 nan 0.000 0.456 57 D N 2.550 122.954 120.400 0.007 0.000 2.325 57 D HA 0.452 5.092 4.640 0.000 0.000 0.225 57 D C 0.523 176.825 176.300 0.003 0.000 1.096 57 D CA 1.062 55.064 54.000 0.005 0.000 0.844 57 D CB 0.117 40.918 40.800 0.003 0.000 0.925 57 D HN 0.646 nan 8.370 nan 0.000 0.513 58 G N -1.255 107.548 108.800 0.005 0.000 2.795 58 G HA2 0.382 4.342 3.960 0.000 0.000 0.267 58 G HA3 0.382 4.342 3.960 0.000 0.000 0.267 58 G C -0.325 174.579 174.900 0.006 0.000 1.362 58 G CA -0.481 44.621 45.100 0.003 0.000 1.048 58 G HN 0.159 nan 8.290 nan 0.000 0.547 59 T N -1.204 113.352 114.554 0.004 0.000 2.828 59 T HA -0.072 4.278 4.350 0.000 0.000 0.282 59 T C 0.454 175.163 174.700 0.016 0.000 1.031 59 T CA 0.593 62.698 62.100 0.008 0.000 1.136 59 T CB 0.436 69.308 68.868 0.006 0.000 1.057 59 T HN 0.552 nan 8.240 nan 0.000 0.499 60 Q N 1.527 121.339 119.800 0.019 0.000 2.923 60 Q HA 0.188 4.528 4.340 0.000 0.000 0.363 60 Q C 0.439 176.464 176.000 0.041 0.000 1.159 60 Q CA -0.646 55.173 55.803 0.027 0.000 1.073 60 Q CB 0.172 28.924 28.738 0.023 0.000 1.364 60 Q HN 0.828 nan 8.270 nan 0.000 0.466 61 E N -0.225 120.008 120.200 0.053 0.000 2.447 61 E HA 0.151 4.501 4.350 0.000 0.000 0.259 61 E C -0.644 176.034 176.600 0.129 0.000 1.196 61 E CA -0.227 56.226 56.400 0.089 0.000 0.995 61 E CB 0.914 30.669 29.700 0.090 0.000 0.974 61 E HN 0.137 nan 8.360 nan 0.000 0.465 62 S N 0.207 116.038 115.700 0.219 0.000 2.541 62 S HA 0.573 5.043 4.470 0.000 0.000 0.271 62 S C -1.390 173.404 174.600 0.323 0.000 1.133 62 S CA -0.668 57.703 58.200 0.285 0.000 0.876 62 S CB 0.488 63.950 63.200 0.437 0.000 1.105 62 S HN 0.766 nan 8.310 nan 0.000 0.470 63 I N 1.898 122.557 120.570 0.147 0.000 2.957 63 I HA 0.968 5.138 4.170 0.000 0.000 0.310 63 I C -0.980 175.001 176.117 -0.226 0.000 1.063 63 I CA -0.888 60.390 61.300 -0.037 0.000 1.033 63 I CB 1.690 39.671 38.000 -0.032 0.000 1.230 63 I HN 0.694 nan 8.210 nan 0.000 0.447 64 I N 1.389 121.680 120.570 -0.465 0.000 3.093 64 I HA 0.728 4.898 4.170 0.000 0.000 0.308 64 I C -1.383 174.514 176.117 -0.365 0.000 1.303 64 I CA 0.100 61.103 61.300 -0.494 0.000 0.975 64 I CB 2.544 39.972 38.000 -0.953 0.000 1.286 64 I HN 0.728 nan 8.210 nan 0.000 0.459 65 T N 6.519 120.926 114.554 -0.246 0.000 2.906 65 T HA 0.480 4.830 4.350 0.000 0.000 0.302 65 T C -1.081 173.538 174.700 -0.136 0.000 1.002 65 T CA -0.376 61.624 62.100 -0.168 0.000 0.988 65 T CB 0.669 69.471 68.868 -0.110 0.000 0.972 65 T HN 0.378 nan 8.240 nan 0.000 0.447 66 L N 6.840 127.990 121.223 -0.122 0.000 2.410 66 L HA 0.253 4.593 4.340 0.000 0.000 0.273 66 L C -0.930 175.902 176.870 -0.063 0.000 1.144 66 L CA -1.738 53.052 54.840 -0.083 0.000 0.863 66 L CB 0.732 42.757 42.059 -0.057 0.000 1.140 66 L HN 0.393 nan 8.230 nan 0.000 0.463 67 P HA -0.103 nan 4.420 nan 0.000 0.208 67 P C -0.129 177.160 177.300 -0.019 0.000 1.200 67 P CA 1.308 64.298 63.100 -0.183 0.000 0.924 67 P CB 0.264 31.750 31.700 -0.357 0.000 0.774 68 H N -0.957 118.098 119.070 -0.025 0.000 2.991 68 H HA 0.323 4.879 4.556 -0.000 0.000 0.304 68 H C -0.276 175.030 175.328 -0.037 0.000 1.040 68 H CA -1.203 54.829 56.048 -0.027 0.000 1.410 68 H CB 0.073 29.818 29.762 -0.029 0.000 1.529 68 H HN 0.044 nan 8.280 nan 0.000 0.509 69 L N 3.464 124.732 121.223 0.074 0.000 2.774 69 L HA -0.022 4.319 4.340 0.000 0.000 0.279 69 L C 0.610 177.470 176.870 -0.017 0.000 1.137 69 L CA 0.275 55.130 54.840 0.025 0.000 1.021 69 L CB -0.046 42.021 42.059 0.014 0.000 1.366 69 L HN 0.511 nan 8.230 nan 0.000 0.471 70 N N 2.800 121.443 118.700 -0.095 0.000 2.378 70 N HA 0.092 4.832 4.740 0.000 0.000 0.243 70 N C -0.759 174.516 175.510 -0.391 0.000 1.137 70 N CA -0.027 52.895 53.050 -0.212 0.000 0.862 70 N CB 0.100 38.445 38.487 -0.237 0.000 1.116 70 N HN 0.555 nan 8.380 nan 0.000 0.499 71 H N -0.301 118.734 119.070 -0.060 0.000 2.840 71 H HA 0.098 4.654 4.556 -0.000 0.000 0.340 71 H C 1.299 176.551 175.328 -0.126 0.000 1.004 71 H CA -0.358 55.639 56.048 -0.084 0.000 1.288 71 H CB 1.690 31.424 29.762 -0.046 0.000 1.607 71 H HN 0.103 nan 8.280 nan 0.000 0.522 72 T N 0.276 114.794 114.554 -0.060 0.000 2.653 72 T HA -0.206 4.144 4.350 0.000 0.000 0.268 72 T C 0.833 175.485 174.700 -0.080 0.000 1.035 72 T CA 1.272 63.282 62.100 -0.150 0.000 1.154 72 T CB 0.574 69.285 68.868 -0.261 0.000 0.862 72 T HN 0.566 nan 8.240 nan 0.000 0.441 73 Q N 0.613 120.381 119.800 -0.052 0.000 2.423 73 Q HA 0.615 4.955 4.340 0.000 0.000 0.278 73 Q C -1.925 174.020 176.000 -0.091 0.000 1.097 73 Q CA -0.928 54.821 55.803 -0.090 0.000 0.809 73 Q CB 2.190 30.888 28.738 -0.067 0.000 1.391 73 Q HN 0.551 nan 8.270 nan 0.000 0.428 74 A N 2.277 124.974 122.820 -0.204 0.000 2.590 74 A HA 0.624 4.944 4.320 0.000 0.000 0.294 74 A C -2.153 175.259 177.584 -0.287 0.000 1.046 74 A CA -0.624 51.331 52.037 -0.137 0.000 0.684 74 A CB 0.873 19.859 19.000 -0.023 0.000 1.279 74 A HN 0.621 nan 8.150 nan 0.000 0.415 75 F N 1.256 121.210 119.950 0.007 0.000 2.469 75 F HA 0.624 5.151 4.527 -0.000 0.000 0.332 75 F C 0.113 175.941 175.800 0.045 0.000 1.103 75 F CA -0.664 57.348 58.000 0.020 0.000 0.979 75 F CB 2.020 41.023 39.000 0.005 0.000 1.137 75 F HN 0.467 nan 8.300 nan 0.000 0.463 76 L N 3.996 125.346 121.223 0.212 0.000 2.342 76 L HA 0.491 4.831 4.340 0.000 0.000 0.276 76 L C -1.071 175.930 176.870 0.218 0.000 0.997 76 L CA -0.248 54.716 54.840 0.205 0.000 0.838 76 L CB 1.075 43.241 42.059 0.179 0.000 1.224 76 L HN 0.633 nan 8.230 nan 0.000 0.416 77 S N 3.487 119.302 115.700 0.192 0.000 2.448 77 S HA 0.233 4.703 4.470 0.000 0.000 0.320 77 S C -0.157 174.447 174.600 0.007 0.000 1.071 77 S CA -0.623 57.633 58.200 0.094 0.000 1.113 77 S CB 1.015 64.255 63.200 0.066 0.000 0.972 77 S HN 0.692 nan 8.310 nan 0.000 0.465 78 c N 5.270 123.802 118.600 -0.114 0.000 2.168 78 c HA 0.656 5.226 4.570 0.000 0.000 0.333 78 c C 0.231 174.143 174.090 -0.297 0.000 1.106 78 c CA -0.453 55.622 56.329 -0.424 0.000 1.574 78 c CB -1.994 40.202 42.510 -0.524 0.000 2.055 78 c HN 0.878 nan 8.230 nan 0.000 0.473 79 S N 7.040 122.580 115.700 -0.266 0.000 2.482 79 S HA 0.652 5.122 4.470 0.000 0.000 0.303 79 S C -0.139 174.370 174.600 -0.150 0.000 1.091 79 S CA -0.831 57.278 58.200 -0.151 0.000 1.057 79 S CB 1.556 64.706 63.200 -0.084 0.000 1.031 79 S HN 0.927 nan 8.310 nan 0.000 0.485 80 L N 0.965 122.133 121.223 -0.090 0.000 2.994 80 L HA 0.660 5.000 4.340 0.000 0.000 0.198 80 L C -0.550 176.318 176.870 -0.004 0.000 1.530 80 L CA -0.877 53.931 54.840 -0.052 0.000 1.565 80 L CB 0.421 42.457 42.059 -0.037 0.000 2.470 80 L HN 0.747 nan 8.230 nan 0.000 0.564 81 N N -0.737 117.983 118.700 0.033 0.000 2.461 81 N HA 0.327 5.067 4.740 0.000 0.000 0.284 81 N C -2.240 173.352 175.510 0.137 0.000 1.049 81 N CA -0.516 52.565 53.050 0.051 0.000 0.889 81 N CB 1.368 39.863 38.487 0.014 0.000 1.365 81 N HN 0.605 nan 8.380 nan 0.000 0.499 82 W N 5.491 126.748 121.300 -0.071 0.000 2.517 82 W HA 0.575 5.235 4.660 0.000 0.000 0.301 82 W C 0.184 176.643 176.519 -0.100 0.000 1.002 82 W CA 0.158 57.443 57.345 -0.101 0.000 1.415 82 W CB 0.117 29.477 29.460 -0.167 0.000 1.275 82 W HN 0.772 nan 8.180 nan 0.000 0.413 83 G N 4.300 112.775 108.800 -0.541 0.000 2.508 83 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 83 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 83 G C -0.607 174.124 174.900 -0.282 0.000 1.287 83 G CA -0.200 44.568 45.100 -0.554 0.000 0.916 83 G HN 1.004 nan 8.290 nan 0.000 0.574 84 N N 0.495 119.041 118.700 -0.256 0.000 3.091 84 N HA 0.533 5.273 4.740 0.000 0.000 0.255 84 N C -0.366 175.057 175.510 -0.144 0.000 1.204 84 N CA 0.836 53.792 53.050 -0.157 0.000 0.990 84 N CB 0.196 38.607 38.487 -0.127 0.000 1.260 84 N HN 1.609 nan 8.380 nan 0.000 0.502 85 S N 0.706 116.331 115.700 -0.124 0.000 2.669 85 S HA 0.336 4.806 4.470 0.000 0.000 0.304 85 S C -1.530 173.039 174.600 -0.051 0.000 1.021 85 S CA -1.058 57.086 58.200 -0.094 0.000 0.854 85 S CB -0.099 63.020 63.200 -0.135 0.000 1.048 85 S HN 0.126 nan 8.310 nan 0.000 0.452 86 L N 2.258 123.465 121.223 -0.026 0.000 2.322 86 L HA 0.663 5.003 4.340 0.000 0.000 0.279 86 L C 0.193 177.068 176.870 0.009 0.000 1.036 86 L CA -0.364 54.471 54.840 -0.009 0.000 0.807 86 L CB 1.107 43.154 42.059 -0.019 0.000 1.226 86 L HN 0.681 nan 8.230 nan 0.000 0.433 87 Q N 3.273 123.087 119.800 0.023 0.000 2.368 87 Q HA 0.498 4.838 4.340 0.000 0.000 0.263 87 Q C -0.623 175.372 176.000 -0.008 0.000 1.009 87 Q CA -0.405 55.417 55.803 0.031 0.000 0.818 87 Q CB 2.420 31.207 28.738 0.082 0.000 1.239 87 Q HN 0.584 nan 8.270 nan 0.000 0.464 88 I N 3.533 124.094 120.570 -0.014 0.000 2.618 88 I HA -0.085 4.085 4.170 0.000 0.000 0.284 88 I C 1.097 177.196 176.117 -0.031 0.000 1.146 88 I CA 0.384 61.665 61.300 -0.031 0.000 1.425 88 I CB 0.595 38.580 38.000 -0.025 0.000 1.383 88 I HN 0.558 nan 8.210 nan 0.000 0.562 89 L N 4.192 125.386 121.223 -0.048 0.000 2.653 89 L HA 0.325 4.665 4.340 0.000 0.000 0.230 89 L C 0.051 176.900 176.870 -0.034 0.000 1.055 89 L CA 0.346 55.162 54.840 -0.040 0.000 0.880 89 L CB 0.383 42.410 42.059 -0.055 0.000 1.195 89 L HN 0.588 nan 8.230 nan 0.000 0.492 90 D N -1.192 119.181 120.400 -0.045 0.000 2.602 90 D HA 0.386 5.026 4.640 0.000 0.000 0.236 90 D C -1.473 174.824 176.300 -0.005 0.000 1.209 90 D CA -0.354 53.628 54.000 -0.029 0.000 0.831 90 D CB 1.977 42.755 40.800 -0.037 0.000 1.478 90 D HN -0.156 nan 8.370 nan 0.000 0.438 91 Q N 1.196 121.012 119.800 0.027 0.000 2.379 91 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 91 Q C -2.087 173.980 176.000 0.112 0.000 1.068 91 Q CA -0.820 55.039 55.803 0.092 0.000 0.816 91 Q CB 2.415 31.217 28.738 0.107 0.000 1.387 91 Q HN 0.357 nan 8.270 nan 0.000 0.413 92 V N 2.053 122.060 119.914 0.155 0.000 3.012 92 V HA 0.340 4.460 4.120 0.000 0.000 0.307 92 V C -1.264 174.838 176.094 0.014 0.000 1.166 92 V CA -0.684 61.671 62.300 0.092 0.000 0.974 92 V CB 2.260 34.121 31.823 0.064 0.000 1.040 92 V HN 0.836 nan 8.190 nan 0.000 0.428 93 E N 3.789 123.929 120.200 -0.100 0.000 2.197 93 E HA 0.639 4.989 4.350 0.000 0.000 0.281 93 E C -1.650 174.788 176.600 -0.269 0.000 0.995 93 E CA -0.514 55.645 56.400 -0.401 0.000 0.808 93 E CB 1.327 30.743 29.700 -0.473 0.000 1.093 93 E HN 0.540 nan 8.360 nan 0.000 0.394 94 L N 4.662 125.699 121.223 -0.310 0.000 2.356 94 L HA 0.555 4.895 4.340 0.000 0.000 0.277 94 L C -0.434 176.335 176.870 -0.168 0.000 0.996 94 L CA -0.837 53.899 54.840 -0.172 0.000 0.822 94 L CB 1.734 43.729 42.059 -0.106 0.000 1.256 94 L HN 0.478 nan 8.230 nan 0.000 0.413 95 R N 2.190 122.618 120.500 -0.121 0.000 2.873 95 R HA 0.936 5.276 4.340 0.000 0.000 0.264 95 R C -0.940 175.311 176.300 -0.081 0.000 1.026 95 R CA -0.650 55.390 56.100 -0.100 0.000 1.002 95 R CB 2.066 32.315 30.300 -0.086 0.000 1.174 95 R HN 0.695 nan 8.270 nan 0.000 0.488 96 A N 0.040 122.808 122.820 -0.087 0.000 2.547 96 A HA 0.816 5.136 4.320 0.000 0.000 0.297 96 A C -0.744 176.746 177.584 -0.156 0.000 1.056 96 A CA -0.023 51.954 52.037 -0.100 0.000 0.688 96 A CB 1.861 20.811 19.000 -0.082 0.000 1.282 96 A HN 0.769 nan 8.150 nan 0.000 0.400 97 G N -0.117 108.565 108.800 -0.196 0.000 2.791 97 G HA2 0.572 4.532 3.960 0.000 0.000 0.158 97 G HA3 0.572 4.532 3.960 0.000 0.000 0.158 97 G C -1.740 172.913 174.900 -0.413 0.000 1.193 97 G CA -0.274 44.605 45.100 -0.369 0.000 1.032 97 G HN 0.705 nan 8.290 nan 0.000 0.557 98 Y N 0.847 121.194 120.300 0.079 0.000 2.598 98 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 98 Y C -2.094 173.811 175.900 0.009 0.000 1.038 98 Y CA -2.683 55.452 58.100 0.058 0.000 1.100 98 Y CB 2.029 40.526 38.460 0.061 0.000 1.281 98 Y HN 0.303 nan 8.280 nan 0.000 0.488 99 P HA 0.328 nan 4.420 nan 0.000 0.282 99 P C -2.789 174.563 177.300 0.086 0.000 1.259 99 P CA -2.080 61.071 63.100 0.084 0.000 0.826 99 P CB 1.209 32.955 31.700 0.077 0.000 1.064 100 P HA 0.310 nan 4.420 nan 0.000 0.276 100 P C -0.595 176.703 177.300 -0.003 0.000 1.252 100 P CA -0.251 62.852 63.100 0.004 0.000 0.802 100 P CB 0.353 32.013 31.700 -0.068 0.000 1.035 101 A N 1.597 124.412 122.820 -0.009 0.000 2.261 101 A HA 0.555 4.875 4.320 0.000 0.000 0.323 101 A C 0.102 177.685 177.584 -0.001 0.000 1.107 101 A CA -0.957 51.070 52.037 -0.016 0.000 0.883 101 A CB 0.305 19.269 19.000 -0.060 0.000 1.251 101 A HN 0.507 nan 8.150 nan 0.000 0.502 102 I N 1.515 122.108 120.570 0.039 0.000 2.533 102 I HA 0.154 4.324 4.170 0.000 0.000 0.284 102 I C -2.061 174.141 176.117 0.142 0.000 1.109 102 I CA -1.442 59.921 61.300 0.103 0.000 1.412 102 I CB 1.289 39.389 38.000 0.167 0.000 1.396 102 I HN 0.328 nan 8.210 nan 0.000 0.543 103 P HA 0.126 nan 4.420 nan 0.000 0.276 103 P C -0.912 176.596 177.300 0.345 0.000 1.253 103 P CA 0.137 63.374 63.100 0.227 0.000 0.766 103 P CB 0.196 31.998 31.700 0.170 0.000 0.845 104 H N 3.058 122.228 119.070 0.168 0.000 2.502 104 H HA 0.260 4.816 4.556 -0.000 0.000 0.327 104 H C 0.465 175.891 175.328 0.163 0.000 1.099 104 H CA -0.590 55.536 56.048 0.130 0.000 1.323 104 H CB 0.403 30.226 29.762 0.103 0.000 1.450 104 H HN 0.559 nan 8.280 nan 0.000 0.502 105 N N 1.396 120.227 118.700 0.219 0.000 2.862 105 N HA -0.197 4.543 4.740 0.000 0.000 0.246 105 N C -0.839 174.790 175.510 0.200 0.000 1.111 105 N CA -0.276 52.876 53.050 0.170 0.000 0.688 105 N CB -0.700 37.879 38.487 0.154 0.000 1.018 105 N HN 0.257 nan 8.380 nan 0.000 0.556 106 L N 1.475 122.829 121.223 0.218 0.000 2.426 106 L HA 0.505 4.845 4.340 0.000 0.000 0.271 106 L C 0.470 177.443 176.870 0.172 0.000 1.169 106 L CA 0.610 55.602 54.840 0.254 0.000 0.836 106 L CB 1.343 43.526 42.059 0.207 0.000 1.112 106 L HN 0.273 nan 8.230 nan 0.000 0.465 107 S N 3.965 119.765 115.700 0.168 0.000 2.565 107 S HA 0.780 5.250 4.470 0.000 0.000 0.269 107 S C -1.166 173.488 174.600 0.089 0.000 1.153 107 S CA -0.818 57.439 58.200 0.095 0.000 0.835 107 S CB 0.846 64.077 63.200 0.052 0.000 1.122 107 S HN 0.857 nan 8.310 nan 0.000 0.462 108 c N 1.600 120.229 118.600 0.048 0.000 2.889 108 c HA 0.807 5.377 4.570 0.000 0.000 0.307 108 c C -0.766 173.329 174.090 0.009 0.000 1.251 108 c CA -0.747 55.607 56.329 0.042 0.000 1.593 108 c CB 1.152 43.690 42.510 0.046 0.000 2.104 108 c HN 0.910 nan 8.230 nan 0.000 0.476 109 L N 1.640 122.869 121.223 0.009 0.000 2.354 109 L HA 0.679 5.019 4.340 0.000 0.000 0.264 109 L C -0.651 176.229 176.870 0.015 0.000 1.008 109 L CA -0.592 54.250 54.840 0.004 0.000 0.819 109 L CB 1.827 43.882 42.059 -0.005 0.000 1.339 109 L HN 0.587 nan 8.230 nan 0.000 0.420 110 M N 2.978 122.591 119.600 0.021 0.000 2.227 110 M HA 0.358 4.838 4.480 0.000 0.000 0.335 110 M C -0.849 175.481 176.300 0.049 0.000 1.053 110 M CA -0.020 55.295 55.300 0.025 0.000 0.973 110 M CB 1.186 33.795 32.600 0.014 0.000 1.623 110 M HN 0.398 nan 8.290 nan 0.000 0.434 111 N N 4.606 123.337 118.700 0.051 0.000 2.424 111 N HA 0.218 4.958 4.740 0.000 0.000 0.271 111 N C -0.208 175.353 175.510 0.085 0.000 0.985 111 N CA -0.259 52.837 53.050 0.077 0.000 0.921 111 N CB 1.250 39.767 38.487 0.051 0.000 1.149 111 N HN 0.773 nan 8.380 nan 0.000 0.492 112 L N 3.263 124.572 121.223 0.142 0.000 2.313 112 L HA 0.072 4.412 4.340 0.000 0.000 0.214 112 L C 2.037 178.910 176.870 0.004 0.000 1.119 112 L CA 1.220 56.109 54.840 0.081 0.000 0.809 112 L CB -0.616 41.510 42.059 0.111 0.000 0.933 112 L HN 0.581 nan 8.230 nan 0.000 0.449 113 T N -1.321 113.256 114.554 0.039 0.000 2.668 113 T HA -0.142 4.208 4.350 0.000 0.000 0.258 113 T C 1.793 176.493 174.700 -0.000 0.000 1.051 113 T CA 1.897 64.000 62.100 0.004 0.000 1.155 113 T CB -0.290 68.610 68.868 0.054 0.000 0.864 113 T HN 0.501 nan 8.240 nan 0.000 0.413 114 T N -0.047 114.517 114.554 0.017 0.000 2.929 114 T HA -0.023 4.327 4.350 0.000 0.000 0.271 114 T C 1.283 175.983 174.700 0.001 0.000 1.085 114 T CA 1.234 63.339 62.100 0.009 0.000 1.125 114 T CB -0.507 68.371 68.868 0.016 0.000 0.874 114 T HN 0.285 nan 8.240 nan 0.000 0.494 115 S N 0.249 115.950 115.700 0.002 0.000 3.748 115 S HA -0.159 4.311 4.470 0.000 0.000 0.329 115 S C 0.192 174.793 174.600 0.001 0.000 1.104 115 S CA 0.656 58.852 58.200 -0.006 0.000 0.954 115 S CB -1.863 61.322 63.200 -0.025 0.000 0.910 115 S HN 1.514 nan 8.310 nan 0.000 0.494 116 S N -0.255 115.452 115.700 0.013 0.000 2.720 116 S HA 0.848 5.318 4.470 0.000 0.000 0.287 116 S C -1.088 173.527 174.600 0.024 0.000 1.168 116 S CA -0.942 57.269 58.200 0.018 0.000 0.832 116 S CB 1.738 64.952 63.200 0.024 0.000 1.166 116 S HN 0.888 nan 8.310 nan 0.000 0.493 117 L N 1.197 122.439 121.223 0.031 0.000 2.305 117 L HA 0.718 5.058 4.340 0.000 0.000 0.284 117 L C -1.661 175.237 176.870 0.047 0.000 1.013 117 L CA -0.592 54.267 54.840 0.032 0.000 0.819 117 L CB 0.843 42.919 42.059 0.028 0.000 1.227 117 L HN 0.727 nan 8.230 nan 0.000 0.417 118 I N 5.353 125.948 120.570 0.041 0.000 2.359 118 I HA 0.340 4.511 4.170 0.000 0.000 0.284 118 I C -0.445 175.715 176.117 0.072 0.000 1.018 118 I CA 0.100 61.431 61.300 0.051 0.000 1.173 118 I CB 1.053 39.057 38.000 0.007 0.000 1.326 118 I HN 0.547 nan 8.210 nan 0.000 0.462 119 c N 5.095 123.775 118.600 0.134 0.000 2.351 119 c HA 0.806 5.376 4.570 0.000 0.000 0.359 119 c C 0.082 174.325 174.090 0.255 0.000 1.193 119 c CA -0.414 56.030 56.329 0.191 0.000 2.270 119 c CB 0.997 43.645 42.510 0.230 0.000 2.369 119 c HN 0.840 nan 8.230 nan 0.000 0.553 120 Q N 0.811 120.776 119.800 0.274 0.000 2.534 120 Q HA 0.747 5.087 4.340 0.000 0.000 0.290 120 Q C -1.541 174.651 176.000 0.320 0.000 0.991 120 Q CA -0.763 55.116 55.803 0.128 0.000 0.783 120 Q CB 1.604 30.325 28.738 -0.029 0.000 1.470 120 Q HN 0.919 nan 8.270 nan 0.000 0.406 121 W N -0.502 120.836 121.300 0.064 0.000 2.962 121 W HA 0.745 5.405 4.660 0.000 0.000 0.405 121 W C -1.505 175.040 176.519 0.044 0.000 1.121 121 W CA -0.871 56.516 57.345 0.070 0.000 1.164 121 W CB 1.049 30.571 29.460 0.104 0.000 1.489 121 W HN 0.676 nan 8.180 nan 0.000 0.599 122 E N 0.359 120.730 120.200 0.285 0.000 2.234 122 E HA 0.322 4.672 4.350 0.000 0.000 0.266 122 E C -2.223 174.542 176.600 0.275 0.000 0.877 122 E CA -1.865 54.619 56.400 0.141 0.000 0.758 122 E CB 3.083 32.867 29.700 0.140 0.000 1.170 122 E HN 0.139 nan 8.360 nan 0.000 0.415 123 P HA 0.126 nan 4.420 nan 0.000 0.267 123 P C 0.497 177.874 177.300 0.128 0.000 1.289 123 P CA 0.060 63.344 63.100 0.307 0.000 0.866 123 P CB 0.655 32.556 31.700 0.334 0.000 1.309 124 G N 1.677 110.495 108.800 0.029 0.000 2.546 124 G HA2 -0.227 3.733 3.960 0.000 0.000 0.346 124 G HA3 -0.227 3.733 3.960 0.000 0.000 0.346 124 G C -2.058 172.834 174.900 -0.014 0.000 1.334 124 G CA -0.611 44.465 45.100 -0.039 0.000 0.925 124 G HN 0.144 nan 8.290 nan 0.000 0.537 125 P HA 0.189 nan 4.420 nan 0.000 0.262 125 P C 0.204 177.503 177.300 -0.002 0.000 1.151 125 P CA 1.119 64.203 63.100 -0.027 0.000 0.757 125 P CB 0.343 32.008 31.700 -0.059 0.000 0.754 126 E N 2.435 122.617 120.200 -0.030 0.000 2.415 126 E HA -0.017 4.333 4.350 0.000 0.000 0.263 126 E C 0.714 177.253 176.600 -0.102 0.000 0.995 126 E CA 0.434 56.781 56.400 -0.089 0.000 0.915 126 E CB 0.191 29.780 29.700 -0.184 0.000 0.951 126 E HN 0.482 nan 8.360 nan 0.000 0.449 127 T N 1.757 116.291 114.554 -0.033 0.000 3.088 127 T HA -0.061 4.289 4.350 0.000 0.000 0.259 127 T C 0.147 174.825 174.700 -0.038 0.000 1.122 127 T CA 0.441 62.577 62.100 0.061 0.000 1.095 127 T CB -0.322 68.598 68.868 0.087 0.000 0.930 127 T HN 0.698 nan 8.240 nan 0.000 0.508 128 H N 0.476 119.574 119.070 0.046 0.000 2.791 128 H HA -0.098 4.458 4.556 -0.000 0.000 0.302 128 H C -0.390 174.921 175.328 -0.029 0.000 1.198 128 H CA 0.655 56.692 56.048 -0.019 0.000 1.145 128 H CB -2.247 27.456 29.762 -0.099 0.000 1.385 128 H HN 0.454 nan 8.280 nan 0.000 0.409 129 L N 0.187 121.446 121.223 0.061 0.000 2.506 129 L HA 0.341 4.681 4.340 0.000 0.000 0.257 129 L C -2.056 174.838 176.870 0.041 0.000 0.964 129 L CA -1.797 53.066 54.840 0.038 0.000 0.836 129 L CB 2.591 44.657 42.059 0.012 0.000 1.384 129 L HN -0.192 nan 8.230 nan 0.000 0.410 130 P HA 0.000 nan 4.420 nan 0.000 0.259 130 P C -0.711 176.614 177.300 0.041 0.000 1.211 130 P CA 0.255 63.380 63.100 0.042 0.000 0.810 130 P CB 0.472 32.188 31.700 0.027 0.000 0.815 131 T N 2.087 116.688 114.554 0.078 0.000 2.847 131 T HA 0.369 4.719 4.350 0.000 0.000 0.291 131 T C -0.074 174.723 174.700 0.162 0.000 0.998 131 T CA -0.445 61.699 62.100 0.072 0.000 0.967 131 T CB 0.298 69.198 68.868 0.053 0.000 0.954 131 T HN 0.324 nan 8.240 nan 0.000 0.441 132 S N 4.642 120.389 115.700 0.079 0.000 2.537 132 S HA 0.758 5.228 4.470 0.000 0.000 0.275 132 S C -0.541 174.096 174.600 0.061 0.000 1.272 132 S CA -0.610 57.679 58.200 0.149 0.000 1.050 132 S CB 0.380 63.615 63.200 0.059 0.000 0.961 132 S HN 0.467 nan 8.310 nan 0.000 0.496 133 F N 0.791 120.767 119.950 0.045 0.000 2.509 133 F HA 0.764 5.292 4.527 0.000 0.000 0.334 133 F C 0.879 176.664 175.800 -0.025 0.000 1.060 133 F CA -0.619 57.393 58.000 0.019 0.000 0.997 133 F CB 2.218 41.315 39.000 0.162 0.000 1.271 133 F HN 0.618 nan 8.300 nan 0.000 0.488 134 T N 1.937 116.505 114.554 0.023 0.000 3.047 134 T HA 0.347 4.697 4.350 0.000 0.000 0.340 134 T C -2.017 172.528 174.700 -0.257 0.000 1.421 134 T CA -0.482 61.570 62.100 -0.080 0.000 1.090 134 T CB 1.699 70.502 68.868 -0.108 0.000 1.292 134 T HN 0.380 nan 8.240 nan 0.000 0.480 135 L N 4.569 125.660 121.223 -0.220 0.000 2.283 135 L HA 0.517 4.857 4.340 0.000 0.000 0.281 135 L C -0.250 176.392 176.870 -0.380 0.000 1.033 135 L CA -0.444 54.213 54.840 -0.304 0.000 0.848 135 L CB 0.108 42.101 42.059 -0.110 0.000 1.226 135 L HN 0.420 nan 8.230 nan 0.000 0.429 136 K N 3.018 122.993 120.400 -0.708 0.000 2.118 136 K HA 0.730 5.050 4.320 0.000 0.000 0.264 136 K C -0.281 175.963 176.600 -0.593 0.000 1.000 136 K CA -0.433 55.364 56.287 -0.816 0.000 0.929 136 K CB 1.475 33.126 32.500 -1.416 0.000 1.021 136 K HN 0.633 nan 8.250 nan 0.000 0.463 137 S N 0.500 116.039 115.700 -0.269 0.000 2.550 137 S HA 0.793 5.263 4.470 0.000 0.000 0.270 137 S C -0.929 173.792 174.600 0.201 0.000 1.145 137 S CA -1.092 57.096 58.200 -0.019 0.000 0.852 137 S CB 0.844 64.007 63.200 -0.062 0.000 1.119 137 S HN 0.627 nan 8.310 nan 0.000 0.465 138 F N -0.972 118.995 119.950 0.028 0.000 2.628 138 F HA 0.728 5.255 4.527 0.000 0.000 0.309 138 F C -0.918 174.913 175.800 0.051 0.000 1.108 138 F CA -1.242 56.785 58.000 0.046 0.000 0.971 138 F CB 1.170 40.224 39.000 0.090 0.000 1.279 138 F HN 0.343 nan 8.300 nan 0.000 0.441 139 K N 2.576 123.053 120.400 0.128 0.000 2.379 139 K HA 0.441 4.761 4.320 0.000 0.000 0.284 139 K C -0.323 176.339 176.600 0.103 0.000 1.044 139 K CA -0.002 56.313 56.287 0.047 0.000 0.974 139 K CB 1.431 33.974 32.500 0.071 0.000 0.962 139 K HN 0.834 nan 8.250 nan 0.000 0.474 140 S N 1.533 117.236 115.700 0.005 0.000 2.921 140 S HA 0.697 5.167 4.470 0.000 0.000 0.315 140 S C -0.938 173.688 174.600 0.043 0.000 1.087 140 S CA -0.856 57.391 58.200 0.078 0.000 0.877 140 S CB 1.183 64.418 63.200 0.059 0.000 1.340 140 S HN 0.706 nan 8.310 nan 0.000 0.622 141 R N -0.638 119.894 120.500 0.053 0.000 2.799 141 R HA 0.733 5.073 4.340 0.000 0.000 0.270 141 R C 0.421 176.740 176.300 0.033 0.000 1.010 141 R CA -0.364 55.756 56.100 0.033 0.000 0.916 141 R CB 0.523 30.844 30.300 0.035 0.000 1.228 141 R HN 1.077 nan 8.270 nan 0.000 0.469 142 G N 1.756 110.568 108.800 0.021 0.000 2.527 142 G HA2 -0.411 3.549 3.960 0.000 0.000 0.262 142 G HA3 -0.411 3.549 3.960 0.000 0.000 0.262 142 G C -0.055 174.855 174.900 0.017 0.000 1.153 142 G CA 0.261 45.373 45.100 0.020 0.000 0.954 142 G HN 0.961 nan 8.290 nan 0.000 0.552 143 N N 0.078 118.793 118.700 0.025 0.000 2.314 143 N HA 0.293 5.033 4.740 0.000 0.000 0.200 143 N C 1.203 176.739 175.510 0.042 0.000 1.135 143 N CA 0.488 53.553 53.050 0.025 0.000 0.835 143 N CB 0.075 38.576 38.487 0.024 0.000 0.989 143 N HN 1.159 nan 8.380 nan 0.000 0.478 144 c N -0.803 117.829 118.600 0.053 0.000 4.912 144 c HA -0.223 4.347 4.570 0.000 0.000 0.296 144 c C 2.324 176.535 174.090 0.202 0.000 1.927 144 c CA 1.002 57.402 56.329 0.119 0.000 1.969 144 c CB -1.940 40.609 42.510 0.065 0.000 2.397 144 c HN 0.564 nan 8.230 nan 0.000 0.584 145 Q N 0.550 120.418 119.800 0.112 0.000 1.993 145 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 145 Q C 1.648 177.700 176.000 0.087 0.000 0.984 145 Q CA 2.233 58.086 55.803 0.082 0.000 0.837 145 Q CB -0.852 27.910 28.738 0.040 0.000 0.902 145 Q HN 0.952 nan 8.270 nan 0.000 0.423 146 T N 0.997 115.597 114.554 0.077 0.000 2.761 146 T HA 0.084 4.434 4.350 0.000 0.000 0.262 146 T C 0.104 174.866 174.700 0.103 0.000 0.968 146 T CA -0.445 61.693 62.100 0.064 0.000 1.235 146 T CB -0.480 68.416 68.868 0.047 0.000 0.925 146 T HN 0.226 nan 8.240 nan 0.000 0.545 147 Q N 2.981 122.813 119.800 0.055 0.000 2.618 147 Q HA 0.250 4.590 4.340 0.000 0.000 0.344 147 Q C 0.545 176.594 176.000 0.081 0.000 1.073 147 Q CA 0.289 56.099 55.803 0.011 0.000 1.105 147 Q CB -0.319 28.379 28.738 -0.066 0.000 1.028 147 Q HN 0.771 nan 8.270 nan 0.000 0.397 148 G N 1.868 110.792 108.800 0.208 0.000 2.507 148 G HA2 0.214 4.174 3.960 0.000 0.000 0.271 148 G HA3 0.214 4.174 3.960 0.000 0.000 0.271 148 G C -0.466 174.475 174.900 0.067 0.000 1.189 148 G CA -0.273 44.972 45.100 0.242 0.000 0.859 148 G HN 0.844 nan 8.290 nan 0.000 0.542 149 D N -0.687 119.754 120.400 0.068 0.000 2.369 149 D HA 0.038 4.678 4.640 0.000 0.000 0.231 149 D C 1.331 177.639 176.300 0.014 0.000 0.967 149 D CA 0.467 54.470 54.000 0.006 0.000 0.905 149 D CB 0.335 41.140 40.800 0.009 0.000 1.044 149 D HN 0.301 nan 8.370 nan 0.000 0.487 150 S N 0.442 116.177 115.700 0.059 0.000 2.455 150 S HA 0.269 4.739 4.470 0.000 0.000 0.278 150 S C 0.065 174.706 174.600 0.068 0.000 1.216 150 S CA -0.290 57.938 58.200 0.046 0.000 1.055 150 S CB 0.257 63.484 63.200 0.046 0.000 0.939 150 S HN 0.157 nan 8.310 nan 0.000 0.494 151 I N 4.239 124.829 120.570 0.033 0.000 2.353 151 I HA 0.344 4.514 4.170 0.000 0.000 0.293 151 I C -0.294 175.812 176.117 -0.019 0.000 0.992 151 I CA -0.471 60.853 61.300 0.040 0.000 1.268 151 I CB 1.230 39.242 38.000 0.020 0.000 1.387 151 I HN 0.374 nan 8.210 nan 0.000 0.478 152 L N 6.504 127.702 121.223 -0.041 0.000 2.294 152 L HA 0.387 4.727 4.340 0.000 0.000 0.283 152 L C -0.888 175.898 176.870 -0.141 0.000 1.015 152 L CA -0.677 54.103 54.840 -0.099 0.000 0.831 152 L CB 0.912 42.905 42.059 -0.109 0.000 1.217 152 L HN 0.503 nan 8.230 nan 0.000 0.420 153 D N 4.252 124.573 120.400 -0.133 0.000 2.317 153 D HA 0.126 4.766 4.640 0.000 0.000 0.252 153 D C -0.480 175.758 176.300 -0.102 0.000 1.174 153 D CA 0.103 54.021 54.000 -0.136 0.000 0.866 153 D CB 1.500 42.240 40.800 -0.100 0.000 1.127 153 D HN 0.436 nan 8.370 nan 0.000 0.467 154 c N 3.439 121.984 118.600 -0.091 0.000 2.345 154 c HA 0.582 5.152 4.570 0.000 0.000 0.323 154 c C -0.537 173.551 174.090 -0.002 0.000 1.276 154 c CA -0.454 55.856 56.329 -0.033 0.000 1.543 154 c CB 0.127 42.631 42.510 -0.010 0.000 2.211 154 c HN 0.351 nan 8.230 nan 0.000 0.493 155 V N 8.470 128.396 119.914 0.020 0.000 2.394 155 V HA 0.520 4.640 4.120 0.000 0.000 0.282 155 V C -1.633 174.501 176.094 0.067 0.000 1.031 155 V CA -0.866 61.460 62.300 0.043 0.000 0.881 155 V CB 1.346 33.186 31.823 0.028 0.000 0.982 155 V HN 0.894 nan 8.190 nan 0.000 0.451 156 P HA 0.312 nan 4.420 nan 0.000 0.276 156 P C -0.770 176.526 177.300 -0.007 0.000 1.252 156 P CA -0.721 62.404 63.100 0.042 0.000 0.802 156 P CB 0.841 32.582 31.700 0.068 0.000 1.035 157 K N 1.171 121.531 120.400 -0.067 0.000 2.349 157 K HA 0.084 4.404 4.320 0.000 0.000 0.288 157 K C 0.177 176.739 176.600 -0.063 0.000 1.058 157 K CA -0.295 55.963 56.287 -0.049 0.000 0.953 157 K CB 0.033 32.505 32.500 -0.048 0.000 0.997 157 K HN 0.475 nan 8.250 nan 0.000 0.477 158 D N 2.116 122.502 120.400 -0.024 0.000 5.247 158 D HA -0.221 4.419 4.640 0.000 0.000 0.184 158 D C 0.996 177.265 176.300 -0.052 0.000 1.197 158 D CA 1.997 55.986 54.000 -0.019 0.000 0.747 158 D CB 0.273 41.072 40.800 -0.002 0.000 1.304 158 D HN 0.952 nan 8.370 nan 0.000 0.732 159 G N 3.410 112.166 108.800 -0.074 0.000 2.659 159 G HA2 -0.246 3.714 3.960 0.000 0.000 0.202 159 G HA3 -0.246 3.714 3.960 0.000 0.000 0.202 159 G C 0.229 175.021 174.900 -0.180 0.000 1.186 159 G CA -0.148 44.893 45.100 -0.098 0.000 0.783 159 G HN 0.558 nan 8.290 nan 0.000 0.521 160 Q N 0.677 120.342 119.800 -0.225 0.000 2.392 160 Q HA 0.538 4.878 4.340 0.000 0.000 0.262 160 Q C 0.280 175.941 176.000 -0.565 0.000 1.003 160 Q CA 0.703 56.276 55.803 -0.383 0.000 0.888 160 Q CB 1.292 29.711 28.738 -0.533 0.000 1.260 160 Q HN 0.222 nan 8.270 nan 0.000 0.435 161 S N 1.215 116.517 115.700 -0.663 0.000 2.484 161 S HA 0.150 4.620 4.470 0.000 0.000 0.242 161 S C -1.467 172.288 174.600 -1.408 0.000 1.158 161 S CA -0.487 57.121 58.200 -0.986 0.000 1.162 161 S CB -0.370 62.349 63.200 -0.800 0.000 0.850 161 S HN 0.645 nan 8.310 nan 0.000 0.477 162 H N -2.761 115.765 119.070 -0.907 0.000 3.064 162 H HA 0.705 5.261 4.556 0.000 0.000 0.352 162 H C -0.977 174.278 175.328 -0.122 0.000 1.260 162 H CA -0.927 54.772 56.048 -0.582 0.000 1.160 162 H CB 0.345 29.911 29.762 -0.327 0.000 1.879 162 H HN 0.122 nan 8.280 nan 0.000 0.544 163 c N 1.544 120.299 118.600 0.258 0.000 3.044 163 c HA 0.904 5.474 4.570 0.000 0.000 0.315 163 c C -0.859 173.357 174.090 0.211 0.000 1.320 163 c CA 0.035 56.507 56.329 0.239 0.000 1.582 163 c CB 1.736 44.429 42.510 0.304 0.000 2.039 163 c HN 0.973 nan 8.230 nan 0.000 0.466 164 S N 2.511 118.300 115.700 0.148 0.000 2.668 164 S HA 0.648 5.118 4.470 0.000 0.000 0.277 164 S C -1.374 173.279 174.600 0.089 0.000 1.170 164 S CA -0.523 57.744 58.200 0.113 0.000 0.994 164 S CB 0.529 63.791 63.200 0.104 0.000 1.051 164 S HN 0.608 nan 8.310 nan 0.000 0.484 165 I N 6.407 127.024 120.570 0.079 0.000 2.321 165 I HA 0.437 4.607 4.170 0.000 0.000 0.291 165 I C -2.079 174.084 176.117 0.077 0.000 0.998 165 I CA -2.381 58.971 61.300 0.086 0.000 1.227 165 I CB 1.748 39.793 38.000 0.074 0.000 1.368 165 I HN 0.462 nan 8.210 nan 0.000 0.466 166 P HA 0.225 nan 4.420 nan 0.000 0.278 166 P C 0.341 177.643 177.300 0.004 0.000 1.258 166 P CA -0.542 62.576 63.100 0.031 0.000 0.811 166 P CB 1.365 33.074 31.700 0.015 0.000 1.063 167 R N 1.285 121.770 120.500 -0.024 0.000 2.096 167 R HA -0.170 4.170 4.340 0.000 0.000 0.240 167 R C 2.110 178.372 176.300 -0.063 0.000 1.139 167 R CA 2.236 58.317 56.100 -0.031 0.000 0.952 167 R CB -0.569 29.712 30.300 -0.033 0.000 0.854 167 R HN 0.597 nan 8.270 nan 0.000 0.436 168 K N -0.825 119.484 120.400 -0.151 0.000 2.360 168 K HA -0.150 4.170 4.320 0.000 0.000 0.201 168 K C 0.700 177.149 176.600 -0.251 0.000 1.046 168 K CA 1.489 57.637 56.287 -0.232 0.000 0.940 168 K CB -0.140 32.160 32.500 -0.333 0.000 0.748 168 K HN 0.328 nan 8.250 nan 0.000 0.465 169 H N 0.076 119.151 119.070 0.008 0.000 2.592 169 H HA 0.340 4.896 4.556 0.000 0.000 0.279 169 H C 0.126 175.458 175.328 0.006 0.000 1.089 169 H CA -0.293 55.760 56.048 0.009 0.000 1.150 169 H CB 0.241 30.008 29.762 0.008 0.000 1.575 169 H HN 0.070 nan 8.280 nan 0.000 0.547 170 L N 0.740 122.013 121.223 0.084 0.000 2.358 170 L HA 0.264 4.604 4.340 0.000 0.000 0.268 170 L C -0.029 176.864 176.870 0.037 0.000 1.032 170 L CA -0.862 54.007 54.840 0.048 0.000 0.805 170 L CB 2.110 44.179 42.059 0.017 0.000 1.253 170 L HN 0.009 nan 8.230 nan 0.000 0.452 171 L N 3.353 124.590 121.223 0.024 0.000 2.495 171 L HA 0.392 4.732 4.340 0.000 0.000 0.248 171 L C -0.168 176.713 176.870 0.018 0.000 1.229 171 L CA -0.409 54.450 54.840 0.032 0.000 0.942 171 L CB 0.555 42.636 42.059 0.036 0.000 1.242 171 L HN 0.501 nan 8.230 nan 0.000 0.484 172 L N 3.895 125.122 121.223 0.006 0.000 2.535 172 L HA -0.100 4.240 4.340 0.000 0.000 0.301 172 L C 0.282 177.166 176.870 0.023 0.000 1.275 172 L CA 0.438 55.233 54.840 -0.075 0.000 0.843 172 L CB -0.361 41.640 42.059 -0.097 0.000 1.094 172 L HN 0.470 nan 8.230 nan 0.000 0.532 173 Y N 0.028 120.330 120.300 0.004 0.000 3.078 173 Y HA -0.209 4.341 4.550 -0.000 0.000 0.202 173 Y C 0.235 176.130 175.900 -0.008 0.000 1.322 173 Y CA 0.512 58.608 58.100 -0.006 0.000 1.118 173 Y CB -1.581 36.876 38.460 -0.006 0.000 1.343 173 Y HN 0.620 nan 8.280 nan 0.000 0.499 174 Q N -0.365 119.471 119.800 0.058 0.000 2.900 174 Q HA 0.489 4.829 4.340 0.000 0.000 0.297 174 Q C -1.271 174.725 176.000 -0.007 0.000 0.889 174 Q CA -0.933 54.892 55.803 0.037 0.000 0.777 174 Q CB 1.006 29.768 28.738 0.041 0.000 1.518 174 Q HN 0.235 nan 8.270 nan 0.000 0.430 175 N N 1.009 119.698 118.700 -0.018 0.000 2.314 175 N HA 0.755 5.495 4.740 0.000 0.000 0.304 175 N C -1.022 174.428 175.510 -0.101 0.000 1.073 175 N CA -0.421 52.598 53.050 -0.052 0.000 0.822 175 N CB 1.589 40.051 38.487 -0.042 0.000 1.280 175 N HN 0.621 nan 8.380 nan 0.000 0.489 176 M N -1.144 118.361 119.600 -0.158 0.000 2.644 176 M HA 0.740 5.220 4.480 0.000 0.000 0.304 176 M C -0.026 176.023 176.300 -0.419 0.000 1.215 176 M CA -1.008 54.114 55.300 -0.296 0.000 0.871 176 M CB 2.114 34.603 32.600 -0.186 0.000 1.740 176 M HN 0.296 nan 8.290 nan 0.000 0.464 177 G N 2.062 110.327 108.800 -0.891 0.000 2.388 177 G HA2 0.793 4.753 3.960 0.000 0.000 0.330 177 G HA3 0.793 4.753 3.960 0.000 0.000 0.330 177 G C -1.197 173.607 174.900 -0.160 0.000 1.142 177 G CA -0.838 43.853 45.100 -0.681 0.000 0.908 177 G HN 0.769 nan 8.290 nan 0.000 0.473 178 I N 1.231 121.877 120.570 0.125 0.000 2.610 178 I HA 0.464 4.634 4.170 0.000 0.000 0.289 178 I C -1.072 175.245 176.117 0.332 0.000 1.163 178 I CA -0.644 60.748 61.300 0.153 0.000 1.044 178 I CB 2.174 40.204 38.000 0.050 0.000 1.251 178 I HN 0.841 nan 8.210 nan 0.000 0.424 179 W N 5.395 126.706 121.300 0.018 0.000 3.075 179 W HA 0.790 5.450 4.660 -0.000 0.000 0.334 179 W C -2.261 174.193 176.519 -0.108 0.000 1.243 179 W CA -1.056 56.272 57.345 -0.027 0.000 1.170 179 W CB 0.502 29.962 29.460 -0.001 0.000 1.452 179 W HN 0.048 nan 8.180 nan 0.000 0.572 180 V N 2.886 122.765 119.914 -0.058 0.000 2.407 180 V HA 0.257 4.377 4.120 0.000 0.000 0.278 180 V C 0.030 176.061 176.094 -0.104 0.000 1.037 180 V CA -0.547 61.547 62.300 -0.343 0.000 0.900 180 V CB 0.933 32.362 31.823 -0.657 0.000 0.983 180 V HN 0.638 nan 8.190 nan 0.000 0.459 181 Q N 3.275 122.961 119.800 -0.190 0.000 2.245 181 Q HA 0.738 5.078 4.340 0.000 0.000 0.256 181 Q C -0.742 175.109 176.000 -0.250 0.000 0.942 181 Q CA -0.696 55.064 55.803 -0.071 0.000 0.896 181 Q CB 1.858 30.601 28.738 0.008 0.000 1.272 181 Q HN 0.868 nan 8.270 nan 0.000 0.442 182 A N 4.070 126.709 122.820 -0.300 0.000 2.375 182 A HA 0.514 4.834 4.320 0.000 0.000 0.291 182 A C -1.478 175.916 177.584 -0.317 0.000 1.160 182 A CA -0.661 51.031 52.037 -0.574 0.000 0.747 182 A CB 0.838 19.431 19.000 -0.677 0.000 1.170 182 A HN 0.810 nan 8.150 nan 0.000 0.458 183 E N 2.082 122.122 120.200 -0.267 0.000 2.263 183 E HA 0.578 4.928 4.350 0.000 0.000 0.268 183 E C -0.787 175.751 176.600 -0.103 0.000 0.884 183 E CA -0.954 55.360 56.400 -0.142 0.000 0.766 183 E CB 1.570 31.217 29.700 -0.088 0.000 1.196 183 E HN 0.567 nan 8.360 nan 0.000 0.416 184 N N 1.618 120.273 118.700 -0.075 0.000 2.906 184 N HA 0.476 5.216 4.740 0.000 0.000 0.327 184 N C -0.215 175.265 175.510 -0.049 0.000 1.344 184 N CA -0.596 52.426 53.050 -0.046 0.000 0.823 184 N CB 0.768 39.237 38.487 -0.030 0.000 1.351 184 N HN 0.450 nan 8.380 nan 0.000 0.604 185 A N -0.827 121.962 122.820 -0.051 0.000 2.307 185 A HA 0.313 4.633 4.320 0.000 0.000 0.218 185 A C 1.208 178.739 177.584 -0.090 0.000 1.228 185 A CA -0.087 51.915 52.037 -0.058 0.000 0.857 185 A CB -0.829 18.141 19.000 -0.050 0.000 0.897 185 A HN 0.561 nan 8.150 nan 0.000 0.495 186 L N -1.127 120.029 121.223 -0.112 0.000 2.607 186 L HA 0.364 4.704 4.340 0.000 0.000 0.228 186 L C 1.028 177.843 176.870 -0.091 0.000 1.123 186 L CA 0.562 55.291 54.840 -0.185 0.000 0.890 186 L CB 0.220 42.136 42.059 -0.239 0.000 1.103 186 L HN 0.523 nan 8.230 nan 0.000 0.468 187 G N -0.917 107.853 108.800 -0.051 0.000 2.352 187 G HA2 0.167 4.127 3.960 0.000 0.000 0.302 187 G HA3 0.167 4.127 3.960 0.000 0.000 0.302 187 G C -1.168 173.711 174.900 -0.035 0.000 1.370 187 G CA -0.764 44.323 45.100 -0.022 0.000 0.918 187 G HN -0.210 nan 8.290 nan 0.000 0.610 188 T N 0.230 114.767 114.554 -0.029 0.000 2.876 188 T HA 0.843 5.193 4.350 0.000 0.000 0.289 188 T C 0.132 174.811 174.700 -0.035 0.000 1.014 188 T CA 0.019 62.093 62.100 -0.044 0.000 0.986 188 T CB 1.616 70.465 68.868 -0.031 0.000 1.021 188 T HN 1.622 nan 8.240 nan 0.000 0.458 189 S N 1.899 117.569 115.700 -0.051 0.000 2.667 189 S HA 0.889 5.359 4.470 0.000 0.000 0.292 189 S C -1.104 173.488 174.600 -0.013 0.000 1.126 189 S CA -1.066 57.116 58.200 -0.029 0.000 0.881 189 S CB 1.474 64.658 63.200 -0.026 0.000 1.132 189 S HN 0.641 nan 8.310 nan 0.000 0.492 190 M N 2.010 121.616 119.600 0.009 0.000 2.446 190 M HA 0.465 4.945 4.480 0.000 0.000 0.294 190 M C -0.334 176.003 176.300 0.063 0.000 1.158 190 M CA -0.642 54.694 55.300 0.060 0.000 0.899 190 M CB 2.702 35.291 32.600 -0.017 0.000 1.687 190 M HN 0.874 nan 8.290 nan 0.000 0.455 191 S N 1.444 117.217 115.700 0.122 0.000 2.624 191 S HA 0.567 5.037 4.470 0.000 0.000 0.263 191 S C -2.417 172.226 174.600 0.072 0.000 1.287 191 S CA -1.087 57.176 58.200 0.107 0.000 0.990 191 S CB -0.276 62.997 63.200 0.121 0.000 0.950 191 S HN 0.531 nan 8.310 nan 0.000 0.561 192 P HA 0.036 nan 4.420 nan 0.000 0.269 192 P C -0.930 176.413 177.300 0.072 0.000 1.215 192 P CA -0.240 62.877 63.100 0.028 0.000 0.780 192 P CB 0.395 32.111 31.700 0.027 0.000 0.898 193 Q N 1.738 121.565 119.800 0.045 0.000 2.267 193 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 193 Q C -1.120 174.942 176.000 0.103 0.000 0.923 193 Q CA -0.751 55.123 55.803 0.118 0.000 0.925 193 Q CB 0.643 29.428 28.738 0.078 0.000 1.195 193 Q HN 0.271 nan 8.270 nan 0.000 0.417 194 L N 3.615 124.913 121.223 0.125 0.000 2.357 194 L HA 0.402 4.742 4.340 0.000 0.000 0.273 194 L C -0.854 176.037 176.870 0.036 0.000 1.080 194 L CA -0.322 54.563 54.840 0.076 0.000 0.803 194 L CB 1.480 43.588 42.059 0.081 0.000 1.174 194 L HN 0.876 nan 8.230 nan 0.000 0.443 195 c N 6.690 125.298 118.600 0.012 0.000 2.432 195 c HA 0.817 5.387 4.570 0.000 0.000 0.334 195 c C -0.885 173.191 174.090 -0.024 0.000 1.155 195 c CA -0.537 55.775 56.329 -0.028 0.000 1.335 195 c CB -0.243 42.257 42.510 -0.016 0.000 1.964 195 c HN 0.689 nan 8.230 nan 0.000 0.444 196 L N 3.363 124.560 121.223 -0.043 0.000 2.720 196 L HA 0.779 5.119 4.340 0.000 0.000 0.261 196 L C -1.109 175.733 176.870 -0.046 0.000 1.046 196 L CA -0.472 54.351 54.840 -0.028 0.000 0.886 196 L CB 0.939 42.995 42.059 -0.006 0.000 1.493 196 L HN 0.463 nan 8.230 nan 0.000 0.407 197 D N 0.264 120.639 120.400 -0.042 0.000 2.414 197 D HA 0.521 5.161 4.640 0.000 0.000 0.232 197 D C -2.069 174.180 176.300 -0.085 0.000 1.070 197 D CA -2.050 51.910 54.000 -0.065 0.000 0.839 197 D CB 2.296 43.062 40.800 -0.058 0.000 1.079 197 D HN 0.377 nan 8.370 nan 0.000 0.521 198 P HA -0.160 nan 4.420 nan 0.000 0.219 198 P C 1.191 178.425 177.300 -0.110 0.000 1.144 198 P CA 0.984 64.036 63.100 -0.080 0.000 0.806 198 P CB 0.183 31.834 31.700 -0.082 0.000 0.771 199 M N -1.182 118.296 119.600 -0.203 0.000 2.492 199 M HA -0.048 4.432 4.480 0.000 0.000 0.262 199 M C 0.486 176.708 176.300 -0.130 0.000 1.090 199 M CA 1.434 56.578 55.300 -0.261 0.000 1.110 199 M CB -0.412 31.815 32.600 -0.621 0.000 1.407 199 M HN -0.218 nan 8.290 nan 0.000 0.470 200 D N -0.925 119.426 120.400 -0.083 0.000 2.340 200 D HA 0.079 4.719 4.640 0.000 0.000 0.217 200 D C 0.998 177.311 176.300 0.022 0.000 1.081 200 D CA 0.414 54.387 54.000 -0.045 0.000 0.842 200 D CB 0.238 41.012 40.800 -0.044 0.000 0.934 200 D HN 0.349 nan 8.370 nan 0.000 0.511 201 V N -2.080 117.852 119.914 0.031 0.000 3.085 201 V HA 0.260 4.380 4.120 0.000 0.000 0.345 201 V C 0.550 176.677 176.094 0.055 0.000 1.397 201 V CA -0.561 61.790 62.300 0.086 0.000 1.165 201 V CB 0.174 32.027 31.823 0.049 0.000 1.153 201 V HN -0.260 nan 8.190 nan 0.000 0.495 202 V N 2.407 122.342 119.914 0.036 0.000 2.585 202 V HA 0.215 4.335 4.120 0.000 0.000 0.296 202 V C 0.497 176.622 176.094 0.052 0.000 1.035 202 V CA 0.242 62.570 62.300 0.046 0.000 1.084 202 V CB 1.243 33.096 31.823 0.050 0.000 0.953 202 V HN 0.701 nan 8.190 nan 0.000 0.483 203 K N 5.914 126.344 120.400 0.051 0.000 2.234 203 K HA 0.519 4.839 4.320 0.000 0.000 0.277 203 K C -0.711 175.878 176.600 -0.019 0.000 1.038 203 K CA -0.216 56.074 56.287 0.005 0.000 0.888 203 K CB 0.593 33.088 32.500 -0.009 0.000 1.091 203 K HN 0.560 nan 8.250 nan 0.000 0.467 204 L N 2.443 123.594 121.223 -0.120 0.000 2.454 204 L HA 0.453 4.793 4.340 0.000 0.000 0.256 204 L C 0.290 176.747 176.870 -0.689 0.000 1.136 204 L CA -0.763 53.864 54.840 -0.355 0.000 0.804 204 L CB 0.913 42.841 42.059 -0.218 0.000 1.181 204 L HN 0.596 nan 8.230 nan 0.000 0.469 205 E N 1.399 120.784 120.200 -1.358 0.000 2.234 205 E HA 0.373 4.723 4.350 0.000 0.000 0.266 205 E C -2.481 173.592 176.600 -0.879 0.000 0.877 205 E CA -1.873 53.777 56.400 -1.250 0.000 0.758 205 E CB 2.164 30.709 29.700 -1.925 0.000 1.170 205 E HN 0.231 nan 8.360 nan 0.000 0.415 206 P HA 0.187 nan 4.420 nan 0.000 0.271 206 P C -2.378 174.838 177.300 -0.140 0.000 1.218 206 P CA -1.105 61.837 63.100 -0.263 0.000 0.780 206 P CB 0.162 31.733 31.700 -0.216 0.000 0.901 207 P HA 0.148 nan 4.420 nan 0.000 0.271 207 P C -0.769 176.566 177.300 0.058 0.000 1.233 207 P CA 0.081 63.243 63.100 0.103 0.000 0.789 207 P CB 0.275 32.097 31.700 0.204 0.000 0.951 208 M N 0.759 120.435 119.600 0.127 0.000 2.167 208 M HA 0.398 4.878 4.480 0.000 0.000 0.333 208 M C -0.159 176.222 176.300 0.135 0.000 1.030 208 M CA -0.391 54.966 55.300 0.096 0.000 0.963 208 M CB 0.485 33.146 32.600 0.101 0.000 1.589 208 M HN 0.073 nan 8.290 nan 0.000 0.431 209 L N 3.642 124.924 121.223 0.098 0.000 2.417 209 L HA 0.626 4.966 4.340 0.000 0.000 0.268 209 L C 0.397 177.359 176.870 0.153 0.000 1.158 209 L CA -0.008 54.924 54.840 0.153 0.000 0.819 209 L CB 0.528 42.640 42.059 0.089 0.000 1.112 209 L HN 0.715 nan 8.230 nan 0.000 0.458 210 R N 0.084 120.694 120.500 0.183 0.000 2.795 210 R HA 0.553 4.893 4.340 0.000 0.000 0.268 210 R C -0.988 175.389 176.300 0.128 0.000 1.041 210 R CA -0.907 55.273 56.100 0.133 0.000 0.927 210 R CB 1.770 32.138 30.300 0.113 0.000 1.235 210 R HN 0.533 nan 8.270 nan 0.000 0.463 211 T N 0.455 115.066 114.554 0.096 0.000 2.824 211 T HA 0.327 4.677 4.350 0.000 0.000 0.277 211 T C 0.171 174.913 174.700 0.070 0.000 0.975 211 T CA -0.585 61.565 62.100 0.084 0.000 0.966 211 T CB 0.573 69.481 68.868 0.067 0.000 1.054 211 T HN 0.196 nan 8.240 nan 0.000 0.533 212 M N 0.387 120.022 119.600 0.058 0.000 2.248 212 M HA 0.374 4.854 4.480 0.000 0.000 0.215 212 M C 0.478 176.797 176.300 0.031 0.000 1.103 212 M CA -0.150 55.175 55.300 0.042 0.000 1.154 212 M CB 0.398 33.021 32.600 0.038 0.000 1.218 212 M HN 0.648 nan 8.290 nan 0.000 0.623 213 D N -1.268 119.145 120.400 0.021 0.000 3.081 213 D HA 0.234 4.874 4.640 0.000 0.000 0.243 213 D C -1.233 175.074 176.300 0.011 0.000 1.388 213 D CA 0.158 54.168 54.000 0.016 0.000 1.245 213 D CB -1.501 39.307 40.800 0.014 0.000 1.319 213 D HN 0.427 nan 8.370 nan 0.000 0.377 223 A N -0.601 122.209 122.820 -0.017 0.000 2.435 223 A HA 0.739 5.059 4.320 0.000 0.000 0.304 223 A C 0.190 177.766 177.584 -0.014 0.000 1.064 223 A CA 0.224 52.254 52.037 -0.011 0.000 0.727 223 A CB 1.396 20.394 19.000 -0.002 0.000 1.284 223 A HN 1.606 nan 8.150 nan 0.000 0.415 224 G N -0.521 108.274 108.800 -0.009 0.000 2.212 224 G HA2 -0.109 3.851 3.960 0.000 0.000 0.255 224 G HA3 -0.109 3.851 3.960 0.000 0.000 0.255 224 G C 0.059 174.924 174.900 -0.060 0.000 1.062 224 G CA 0.208 45.300 45.100 -0.013 0.000 0.815 224 G HN 1.231 nan 8.290 nan 0.000 0.497 225 c N -0.940 117.620 118.600 -0.067 0.000 3.044 225 c HA 0.940 5.510 4.570 0.000 0.000 0.315 225 c C 0.267 174.296 174.090 -0.102 0.000 1.320 225 c CA -0.873 55.394 56.329 -0.103 0.000 1.582 225 c CB 2.027 44.489 42.510 -0.079 0.000 2.039 225 c HN 0.563 nan 8.230 nan 0.000 0.466 226 L N 0.897 122.044 121.223 -0.127 0.000 2.424 226 L HA 0.550 4.890 4.340 0.000 0.000 0.258 226 L C -1.136 175.692 176.870 -0.069 0.000 0.995 226 L CA -0.281 54.504 54.840 -0.092 0.000 0.821 226 L CB 2.088 44.070 42.059 -0.128 0.000 1.383 226 L HN 0.648 nan 8.230 nan 0.000 0.410 227 Q N 3.754 123.547 119.800 -0.011 0.000 2.274 227 Q HA 0.646 4.986 4.340 0.000 0.000 0.268 227 Q C -1.488 174.562 176.000 0.084 0.000 1.015 227 Q CA -0.521 55.296 55.803 0.024 0.000 0.775 227 Q CB 3.169 31.914 28.738 0.012 0.000 1.256 227 Q HN 0.518 nan 8.270 nan 0.000 0.442 228 L N -0.897 120.423 121.223 0.162 0.000 2.251 228 L HA 0.933 5.273 4.340 0.000 0.000 0.244 228 L C -0.722 176.294 176.870 0.243 0.000 1.095 228 L CA -0.881 54.084 54.840 0.207 0.000 0.910 228 L CB 2.155 44.365 42.059 0.251 0.000 1.516 228 L HN 0.604 nan 8.230 nan 0.000 0.429 229 S N -1.200 114.658 115.700 0.263 0.000 2.537 229 S HA 0.761 5.231 4.470 0.000 0.000 0.271 229 S C -1.949 172.835 174.600 0.306 0.000 1.148 229 S CA -0.574 57.711 58.200 0.141 0.000 0.868 229 S CB 1.123 64.346 63.200 0.039 0.000 1.115 229 S HN 1.107 nan 8.310 nan 0.000 0.461 230 W N 0.743 122.053 121.300 0.016 0.000 3.129 230 W HA 0.839 5.499 4.660 -0.000 0.000 0.333 230 W C -0.903 175.630 176.519 0.023 0.000 1.141 230 W CA -0.740 56.616 57.345 0.018 0.000 1.224 230 W CB 0.839 30.301 29.460 0.003 0.000 1.393 230 W HN 0.822 nan 8.180 nan 0.000 0.499 231 E N 3.475 123.814 120.200 0.231 0.000 2.242 231 E HA 0.490 4.840 4.350 0.000 0.000 0.275 231 E C -2.003 174.719 176.600 0.203 0.000 1.002 231 E CA -1.996 54.485 56.400 0.135 0.000 0.841 231 E CB 1.485 31.252 29.700 0.111 0.000 1.109 231 E HN 0.143 nan 8.360 nan 0.000 0.394 232 P HA -0.028 nan 4.420 nan 0.000 0.280 232 P C -1.302 176.161 177.300 0.272 0.000 1.278 232 P CA 0.032 63.258 63.100 0.210 0.000 0.787 232 P CB 0.290 32.071 31.700 0.136 0.000 1.163 233 W N 0.644 121.986 121.300 0.071 0.000 2.485 233 W HA 0.239 4.899 4.660 -0.000 0.000 0.297 233 W C 0.824 177.373 176.519 0.050 0.000 0.999 233 W CA -0.304 57.073 57.345 0.054 0.000 1.512 233 W CB 0.376 29.865 29.460 0.048 0.000 1.322 233 W HN 0.200 nan 8.180 nan 0.000 0.419 234 Q N 3.866 123.556 119.800 -0.184 0.000 2.124 234 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 234 Q C -0.274 175.516 176.000 -0.350 0.000 1.015 234 Q CA 2.738 58.413 55.803 -0.213 0.000 0.890 234 Q CB -1.942 26.670 28.738 -0.210 0.000 0.966 234 Q HN 0.426 nan 8.270 nan 0.000 0.412 235 P HA -0.149 nan 4.420 nan 0.000 0.218 235 P C 0.977 178.020 177.300 -0.429 0.000 1.146 235 P CA 2.104 64.750 63.100 -0.756 0.000 0.820 235 P CB -0.298 30.602 31.700 -1.332 0.000 0.778 236 G N -1.258 107.410 108.800 -0.219 0.000 3.020 236 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 236 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 236 G C 1.259 176.326 174.900 0.278 0.000 1.144 236 G CA -0.171 45.113 45.100 0.306 0.000 0.760 236 G HN 0.111 nan 8.290 nan 0.000 0.548 237 L N 1.661 122.986 121.223 0.169 0.000 2.270 237 L HA -0.132 4.208 4.340 0.000 0.000 0.217 237 L C 2.282 179.251 176.870 0.164 0.000 1.107 237 L CA 1.950 56.873 54.840 0.139 0.000 0.772 237 L CB -0.530 41.573 42.059 0.074 0.000 0.902 237 L HN 0.719 nan 8.230 nan 0.000 0.439 238 H N -3.242 115.845 119.070 0.028 0.000 2.538 238 H HA 0.430 4.986 4.556 -0.000 0.000 0.286 238 H C -0.023 175.337 175.328 0.053 0.000 1.035 238 H CA -0.413 55.654 56.048 0.030 0.000 1.169 238 H CB -0.047 29.724 29.762 0.016 0.000 1.417 238 H HN 0.251 nan 8.280 nan 0.000 0.567 239 I N 1.823 122.316 120.570 -0.129 0.000 2.529 239 I HA 0.115 4.285 4.170 0.000 0.000 0.284 239 I C -0.940 175.164 176.117 -0.022 0.000 1.088 239 I CA -0.739 60.464 61.300 -0.162 0.000 1.062 239 I CB 1.754 39.668 38.000 -0.144 0.000 1.218 239 I HN 0.339 nan 8.210 nan 0.000 0.442 240 N N 7.801 126.497 118.700 -0.007 0.000 2.416 240 N HA 0.141 4.881 4.740 0.000 0.000 0.265 240 N C -0.576 174.985 175.510 0.084 0.000 1.195 240 N CA -0.369 52.712 53.050 0.052 0.000 0.943 240 N CB 0.554 39.084 38.487 0.071 0.000 1.115 240 N HN 0.550 nan 8.380 nan 0.000 0.481 241 Q N 1.264 121.114 119.800 0.085 0.000 2.445 241 Q HA 0.421 4.761 4.340 0.000 0.000 0.281 241 Q C -1.178 174.850 176.000 0.046 0.000 1.101 241 Q CA -1.112 54.730 55.803 0.065 0.000 0.833 241 Q CB 2.071 30.820 28.738 0.018 0.000 1.416 241 Q HN 0.266 nan 8.270 nan 0.000 0.451 242 K N 0.940 121.308 120.400 -0.054 0.000 2.292 242 K HA 0.528 4.848 4.320 0.000 0.000 0.257 242 K C -1.491 175.038 176.600 -0.118 0.000 0.940 242 K CA -0.438 55.735 56.287 -0.190 0.000 0.811 242 K CB 1.502 33.683 32.500 -0.533 0.000 1.120 242 K HN 0.878 nan 8.250 nan 0.000 0.428 243 c N 2.094 120.668 118.600 -0.043 0.000 2.630 243 c HA 0.604 5.174 4.570 0.000 0.000 0.346 243 c C -0.857 173.253 174.090 0.034 0.000 1.245 243 c CA -0.803 55.548 56.329 0.037 0.000 1.804 243 c CB 1.245 43.723 42.510 -0.053 0.000 2.279 243 c HN 0.934 nan 8.230 nan 0.000 0.498 244 E N 0.621 120.815 120.200 -0.009 0.000 2.317 244 E HA 0.728 5.078 4.350 0.000 0.000 0.270 244 E C -1.691 174.868 176.600 -0.068 0.000 0.885 244 E CA -0.738 55.628 56.400 -0.056 0.000 0.760 244 E CB 1.742 31.401 29.700 -0.069 0.000 1.227 244 E HN 0.355 nan 8.360 nan 0.000 0.434 245 L N 1.666 122.870 121.223 -0.031 0.000 2.334 245 L HA 0.602 4.942 4.340 0.000 0.000 0.273 245 L C -1.083 175.819 176.870 0.054 0.000 1.013 245 L CA -0.506 54.320 54.840 -0.024 0.000 0.816 245 L CB 1.394 43.413 42.059 -0.068 0.000 1.278 245 L HN 0.764 nan 8.230 nan 0.000 0.431 246 R N 2.412 122.888 120.500 -0.040 0.000 2.795 246 R HA 0.798 5.138 4.340 0.000 0.000 0.275 246 R C -1.331 174.983 176.300 0.025 0.000 0.981 246 R CA -0.767 55.249 56.100 -0.140 0.000 0.917 246 R CB 1.676 31.528 30.300 -0.748 0.000 1.202 246 R HN 0.800 nan 8.270 nan 0.000 0.469 247 H N -0.017 119.139 119.070 0.144 0.000 3.046 247 H HA 0.585 5.141 4.556 -0.000 0.000 0.361 247 H C -1.677 173.951 175.328 0.500 0.000 1.235 247 H CA -1.131 55.138 56.048 0.369 0.000 1.146 247 H CB 2.189 32.094 29.762 0.238 0.000 1.859 247 H HN 0.908 nan 8.280 nan 0.000 0.548 248 K N 0.971 121.605 120.400 0.390 0.000 2.568 248 K HA 0.443 4.763 4.320 0.000 0.000 0.273 248 K C -3.538 173.041 176.600 -0.035 0.000 0.951 248 K CA -1.933 54.376 56.287 0.037 0.000 0.854 248 K CB 2.969 35.287 32.500 -0.303 0.000 1.424 248 K HN 0.259 nan 8.250 nan 0.000 0.427 249 P HA -0.071 nan 4.420 nan 0.000 0.269 249 P C -0.019 177.071 177.300 -0.350 0.000 1.209 249 P CA 0.052 62.749 63.100 -0.671 0.000 0.776 249 P CB 1.219 32.466 31.700 -0.754 0.000 0.876 250 Q N 2.105 121.744 119.800 -0.269 0.000 2.020 250 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 250 Q C 0.071 175.966 176.000 -0.174 0.000 0.982 250 Q CA 1.388 57.094 55.803 -0.162 0.000 0.838 250 Q CB 0.112 28.800 28.738 -0.084 0.000 0.899 250 Q HN 0.390 nan 8.270 nan 0.000 0.423 251 R N -0.623 119.780 120.500 -0.162 0.000 2.596 251 R HA 0.684 5.024 4.340 0.000 0.000 0.267 251 R C -0.147 176.058 176.300 -0.159 0.000 1.026 251 R CA 0.120 56.136 56.100 -0.140 0.000 1.087 251 R CB 0.681 30.920 30.300 -0.102 0.000 1.132 251 R HN 0.400 nan 8.270 nan 0.000 0.531 252 G N 0.022 108.739 108.800 -0.138 0.000 2.690 252 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 252 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 252 G C -1.038 173.762 174.900 -0.167 0.000 1.277 252 G CA -0.521 44.494 45.100 -0.141 0.000 0.799 252 G HN 0.725 nan 8.290 nan 0.000 0.613 253 E N 0.746 120.853 120.200 -0.155 0.000 2.206 253 E HA 0.565 4.915 4.350 0.000 0.000 0.244 253 E C 0.697 177.184 176.600 -0.189 0.000 1.055 253 E CA 0.035 56.329 56.400 -0.177 0.000 0.970 253 E CB -0.034 29.585 29.700 -0.135 0.000 1.256 253 E HN 1.094 nan 8.360 nan 0.000 0.456 254 A N 2.427 125.103 122.820 -0.239 0.000 2.264 254 A HA 0.442 4.762 4.320 0.000 0.000 0.304 254 A C 0.023 177.444 177.584 -0.273 0.000 1.100 254 A CA -0.553 51.350 52.037 -0.223 0.000 0.839 254 A CB 1.516 20.385 19.000 -0.218 0.000 1.121 254 A HN 0.450 nan 8.150 nan 0.000 0.496 255 S N -0.170 115.411 115.700 -0.198 0.000 2.513 255 S HA 0.302 4.772 4.470 0.000 0.000 0.276 255 S C -0.525 173.989 174.600 -0.143 0.000 1.254 255 S CA -0.304 57.787 58.200 -0.181 0.000 1.053 255 S CB -0.048 63.096 63.200 -0.094 0.000 0.958 255 S HN 0.470 nan 8.310 nan 0.000 0.491 256 W N 2.862 124.057 121.300 -0.175 0.000 2.409 256 W HA 0.226 4.886 4.660 0.000 0.000 0.338 256 W C 0.600 176.989 176.519 -0.217 0.000 1.273 256 W CA -0.563 56.647 57.345 -0.224 0.000 1.299 256 W CB 0.277 29.576 29.460 -0.268 0.000 1.192 256 W HN 0.664 nan 8.180 nan 0.000 0.565 257 A N 5.999 128.817 122.820 -0.005 0.000 2.249 257 A HA 0.411 4.731 4.320 0.000 0.000 0.314 257 A C -0.717 176.869 177.584 0.005 0.000 1.290 257 A CA -0.766 51.217 52.037 -0.091 0.000 0.893 257 A CB 0.494 19.334 19.000 -0.267 0.000 1.165 257 A HN 0.612 nan 8.150 nan 0.000 0.530 258 L N 3.642 124.885 121.223 0.033 0.000 2.397 258 L HA 0.403 4.743 4.340 0.000 0.000 0.271 258 L C -0.538 176.397 176.870 0.109 0.000 1.148 258 L CA 0.175 55.042 54.840 0.046 0.000 0.825 258 L CB 1.437 43.507 42.059 0.018 0.000 1.117 258 L HN 0.459 nan 8.230 nan 0.000 0.456 259 V N 4.099 124.087 119.914 0.124 0.000 2.459 259 V HA 0.477 4.597 4.120 0.000 0.000 0.295 259 V C 1.059 177.204 176.094 0.086 0.000 1.029 259 V CA -0.511 61.866 62.300 0.127 0.000 0.874 259 V CB 1.144 33.066 31.823 0.166 0.000 0.985 259 V HN 1.026 nan 8.190 nan 0.000 0.438 260 G N 6.232 115.079 108.800 0.078 0.000 2.594 260 G HA2 -0.147 3.813 3.960 0.000 0.000 1.026 260 G HA3 -0.147 3.813 3.960 0.000 0.000 1.026 260 G C -2.027 172.882 174.900 0.015 0.000 1.342 260 G CA -0.013 45.115 45.100 0.046 0.000 1.130 260 G HN 0.673 nan 8.290 nan 0.000 0.682 261 P HA 0.407 nan 4.420 nan 0.000 0.287 261 P C -0.272 176.996 177.300 -0.052 0.000 1.281 261 P CA -0.106 62.939 63.100 -0.093 0.000 0.781 261 P CB 0.943 32.517 31.700 -0.209 0.000 0.903 262 L N 5.380 126.579 121.223 -0.040 0.000 2.331 262 L HA 0.613 4.953 4.340 0.000 0.000 0.268 262 L C -1.882 175.014 176.870 0.043 0.000 1.015 262 L CA -2.529 52.322 54.840 0.019 0.000 0.807 262 L CB 1.983 44.061 42.059 0.033 0.000 1.293 262 L HN 0.233 nan 8.230 nan 0.000 0.451 263 P HA 0.142 nan 4.420 nan 0.000 0.281 263 P C 0.241 177.712 177.300 0.285 0.000 1.264 263 P CA -0.608 62.566 63.100 0.122 0.000 0.824 263 P CB 1.111 32.845 31.700 0.057 0.000 1.092 264 L N -1.372 119.976 121.223 0.208 0.000 2.456 264 L HA 0.151 4.491 4.340 0.000 0.000 0.224 264 L C 0.597 177.711 176.870 0.406 0.000 1.148 264 L CA 1.084 56.089 54.840 0.275 0.000 0.825 264 L CB -1.497 40.670 42.059 0.179 0.000 0.937 264 L HN 0.488 nan 8.230 nan 0.000 0.450 265 E N -0.951 119.377 120.200 0.213 0.000 2.354 265 E HA 0.800 5.150 4.350 0.000 0.000 0.283 265 E C -1.371 174.872 176.600 -0.595 0.000 0.938 265 E CA -0.634 55.669 56.400 -0.161 0.000 0.777 265 E CB 1.561 31.235 29.700 -0.042 0.000 1.222 265 E HN 0.103 nan 8.360 nan 0.000 0.423 266 A N 2.625 124.779 122.820 -1.110 0.000 2.459 266 A HA 0.502 4.822 4.320 0.000 0.000 0.296 266 A C -0.292 176.935 177.584 -0.594 0.000 1.039 266 A CA -0.778 50.704 52.037 -0.924 0.000 0.698 266 A CB 0.820 18.911 19.000 -1.516 0.000 1.261 266 A HN 0.512 nan 8.150 nan 0.000 0.405 267 L N 0.419 121.453 121.223 -0.315 0.000 2.270 267 L HA 0.234 4.574 4.340 0.000 0.000 0.210 267 L C 1.116 177.909 176.870 -0.128 0.000 1.104 267 L CA 1.314 56.047 54.840 -0.178 0.000 0.804 267 L CB -0.104 41.889 42.059 -0.109 0.000 0.937 267 L HN 0.751 nan 8.230 nan 0.000 0.450 268 Q N -0.824 118.899 119.800 -0.129 0.000 2.296 268 Q HA 0.261 4.601 4.340 0.000 0.000 0.254 268 Q C -2.005 174.018 176.000 0.039 0.000 0.936 268 Q CA -0.370 55.408 55.803 -0.040 0.000 0.834 268 Q CB 2.058 30.783 28.738 -0.020 0.000 1.340 268 Q HN 0.163 nan 8.270 nan 0.000 0.428 269 Y N 1.772 122.020 120.300 -0.085 0.000 2.446 269 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 269 Y C -0.958 174.956 175.900 0.024 0.000 0.984 269 Y CA -0.598 57.498 58.100 -0.007 0.000 1.058 269 Y CB 1.939 40.471 38.460 0.120 0.000 1.220 269 Y HN 0.659 nan 8.280 nan 0.000 0.455 270 E N 4.957 124.939 120.200 -0.365 0.000 2.234 270 E HA 0.445 4.795 4.350 0.000 0.000 0.266 270 E C -2.376 173.864 176.600 -0.599 0.000 0.877 270 E CA -0.854 55.343 56.400 -0.339 0.000 0.758 270 E CB 1.604 31.182 29.700 -0.204 0.000 1.170 270 E HN 0.545 nan 8.360 nan 0.000 0.415 271 L N 5.453 126.429 121.223 -0.413 0.000 2.345 271 L HA 0.466 4.806 4.340 0.000 0.000 0.274 271 L C -1.318 175.386 176.870 -0.276 0.000 0.999 271 L CA -0.391 54.211 54.840 -0.397 0.000 0.849 271 L CB 0.680 42.520 42.059 -0.365 0.000 1.220 271 L HN 0.808 nan 8.230 nan 0.000 0.422 272 c N 1.517 119.985 118.600 -0.220 0.000 2.656 272 c HA 0.815 5.385 4.570 0.000 0.000 0.404 272 c C 1.366 175.385 174.090 -0.117 0.000 1.423 272 c CA 0.247 56.486 56.329 -0.151 0.000 1.784 272 c CB 1.355 43.798 42.510 -0.110 0.000 2.093 272 c HN 1.023 nan 8.230 nan 0.000 0.492 273 G N 0.343 109.099 108.800 -0.073 0.000 2.148 273 G HA2 -0.180 3.780 3.960 0.000 0.000 0.254 273 G HA3 -0.180 3.780 3.960 0.000 0.000 0.254 273 G C -0.148 174.742 174.900 -0.017 0.000 0.981 273 G CA 0.382 45.462 45.100 -0.033 0.000 0.670 273 G HN 0.585 nan 8.290 nan 0.000 0.528 274 L N 0.047 121.232 121.223 -0.063 0.000 2.448 274 L HA 0.669 5.010 4.340 0.000 0.000 0.258 274 L C 1.381 178.289 176.870 0.064 0.000 1.104 274 L CA -1.296 53.524 54.840 -0.033 0.000 0.800 274 L CB 0.575 42.450 42.059 -0.306 0.000 1.241 274 L HN 0.120 nan 8.230 nan 0.000 0.472 275 L N -0.694 120.647 121.223 0.197 0.000 2.305 275 L HA 0.312 4.652 4.340 0.000 0.000 0.281 275 L C -2.008 174.966 176.870 0.173 0.000 1.085 275 L CA -1.805 53.134 54.840 0.165 0.000 0.813 275 L CB -0.028 42.126 42.059 0.158 0.000 1.157 275 L HN 0.275 nan 8.230 nan 0.000 0.436 276 P HA -0.106 nan 4.420 nan 0.000 0.249 276 P C 1.323 178.683 177.300 0.099 0.000 1.227 276 P CA 0.593 63.745 63.100 0.086 0.000 0.753 276 P CB 0.155 31.884 31.700 0.048 0.000 0.966 277 A N 0.014 122.911 122.820 0.128 0.000 2.236 277 A HA -0.242 4.078 4.320 0.000 0.000 0.223 277 A C 1.215 178.849 177.584 0.082 0.000 1.173 277 A CA 1.788 53.876 52.037 0.086 0.000 0.676 277 A CB -1.901 17.132 19.000 0.056 0.000 0.808 277 A HN 0.418 nan 8.150 nan 0.000 0.486 278 T N -4.846 109.801 114.554 0.155 0.000 3.549 278 T HA 0.124 4.474 4.350 0.000 0.000 0.398 278 T C 0.139 174.897 174.700 0.096 0.000 0.766 278 T CA 1.029 63.199 62.100 0.117 0.000 2.007 278 T CB -2.622 66.282 68.868 0.061 0.000 1.727 278 T HN 2.445 nan 8.240 nan 0.000 0.693 279 A N 0.133 123.051 122.820 0.164 0.000 1.331 279 A HA 0.510 4.830 4.320 0.000 0.000 0.223 279 A C -0.767 176.817 177.584 0.000 0.000 1.297 279 A CA -1.070 51.009 52.037 0.071 0.000 1.172 279 A CB -0.328 18.652 19.000 -0.033 0.000 0.760 279 A HN 0.696 nan 8.150 nan 0.000 0.547 280 Y N 0.093 120.427 120.300 0.056 0.000 2.524 280 Y HA 0.769 5.319 4.550 -0.000 0.000 0.344 280 Y C 0.900 176.863 175.900 0.106 0.000 1.012 280 Y CA -0.409 57.745 58.100 0.090 0.000 1.068 280 Y CB 2.333 40.873 38.460 0.133 0.000 1.249 280 Y HN 0.452 nan 8.280 nan 0.000 0.468 281 T N 3.898 118.634 114.554 0.304 0.000 2.824 281 T HA 0.712 5.062 4.350 0.000 0.000 0.280 281 T C -1.177 173.757 174.700 0.391 0.000 0.995 281 T CA -0.512 61.759 62.100 0.285 0.000 1.009 281 T CB 0.355 69.359 68.868 0.226 0.000 0.955 281 T HN 0.267 nan 8.240 nan 0.000 0.452 282 L N 3.184 124.559 121.223 0.255 0.000 2.431 282 L HA 0.591 4.931 4.340 0.000 0.000 0.266 282 L C -0.273 176.618 176.870 0.034 0.000 0.978 282 L CA -0.640 54.297 54.840 0.161 0.000 0.822 282 L CB 2.230 44.370 42.059 0.135 0.000 1.310 282 L HN 0.532 nan 8.230 nan 0.000 0.409 283 Q N 2.796 122.542 119.800 -0.090 0.000 2.377 283 Q HA 0.717 5.057 4.340 0.000 0.000 0.279 283 Q C -1.513 174.515 176.000 0.048 0.000 1.049 283 Q CA -0.672 55.096 55.803 -0.059 0.000 0.825 283 Q CB 3.683 32.334 28.738 -0.144 0.000 1.401 283 Q HN 0.597 nan 8.270 nan 0.000 0.404 284 I N 1.082 121.673 120.570 0.035 0.000 2.934 284 I HA 0.702 4.872 4.170 0.000 0.000 0.306 284 I C -1.558 174.440 176.117 -0.198 0.000 1.110 284 I CA -0.741 60.502 61.300 -0.095 0.000 1.019 284 I CB 2.068 39.806 38.000 -0.438 0.000 1.227 284 I HN 0.817 nan 8.210 nan 0.000 0.434 285 R N 4.499 124.762 120.500 -0.395 0.000 2.766 285 R HA 0.784 5.124 4.340 0.000 0.000 0.270 285 R C -1.919 174.294 176.300 -0.144 0.000 1.035 285 R CA -0.681 55.152 56.100 -0.445 0.000 0.911 285 R CB 1.473 31.158 30.300 -1.025 0.000 1.243 285 R HN 0.602 nan 8.270 nan 0.000 0.460 286 c N 0.014 118.605 118.600 -0.015 0.000 3.285 286 c HA 0.859 5.429 4.570 0.000 0.000 0.320 286 c C -1.132 172.855 174.090 -0.171 0.000 1.411 286 c CA -0.524 55.800 56.329 -0.008 0.000 1.429 286 c CB 1.924 44.388 42.510 -0.076 0.000 1.812 286 c HN 0.869 nan 8.230 nan 0.000 0.454 287 I N 0.884 121.220 120.570 -0.390 0.000 2.746 287 I HA 0.336 4.506 4.170 0.000 0.000 0.290 287 I C -0.760 175.161 176.117 -0.327 0.000 1.600 287 I CA -0.336 60.630 61.300 -0.556 0.000 1.019 287 I CB 1.057 38.240 38.000 -1.361 0.000 1.426 287 I HN 0.780 nan 8.210 nan 0.000 0.460 288 R N 4.489 124.863 120.500 -0.209 0.000 2.537 288 R HA 0.018 4.358 4.340 0.000 0.000 0.280 288 R C -0.563 175.720 176.300 -0.028 0.000 1.058 288 R CA 0.402 56.451 56.100 -0.085 0.000 1.057 288 R CB 0.673 30.921 30.300 -0.087 0.000 0.973 288 R HN 0.765 nan 8.270 nan 0.000 0.438 289 W N 5.959 127.159 121.300 -0.167 0.000 3.049 289 W HA 0.233 4.893 4.660 0.000 0.000 0.286 289 W C -1.276 175.168 176.519 -0.125 0.000 1.008 289 W CA 0.204 57.451 57.345 -0.163 0.000 1.886 289 W CB -1.108 28.276 29.460 -0.128 0.000 1.229 289 W HN 0.556 nan 8.180 nan 0.000 0.524 290 P HA -0.078 nan 4.420 nan 0.000 0.218 290 P C 0.349 177.373 177.300 -0.461 0.000 1.149 290 P CA 1.407 63.944 63.100 -0.938 0.000 0.817 290 P CB -0.050 31.223 31.700 -0.712 0.000 0.785 291 L N 0.001 121.054 121.223 -0.283 0.000 2.466 291 L HA 0.248 4.588 4.340 0.000 0.000 0.257 291 L C -2.034 174.729 176.870 -0.179 0.000 1.189 291 L CA -2.360 52.373 54.840 -0.179 0.000 0.813 291 L CB -0.406 41.598 42.059 -0.092 0.000 1.118 291 L HN -0.199 nan 8.230 nan 0.000 0.471 292 P HA 0.283 nan 4.420 nan 0.000 0.271 292 P C -0.357 176.837 177.300 -0.177 0.000 1.218 292 P CA -0.049 62.951 63.100 -0.166 0.000 0.780 292 P CB 0.953 32.578 31.700 -0.126 0.000 0.901 293 G N 0.555 109.196 108.800 -0.266 0.000 2.451 293 G HA2 0.332 4.292 3.960 0.000 0.000 0.292 293 G HA3 0.332 4.292 3.960 0.000 0.000 0.292 293 G C -1.964 172.689 174.900 -0.412 0.000 1.427 293 G CA -0.477 44.473 45.100 -0.250 0.000 0.792 293 G HN 0.510 nan 8.290 nan 0.000 0.498 294 H N -1.173 117.808 119.070 -0.149 0.000 2.670 294 H HA 0.446 5.002 4.556 -0.000 0.000 0.361 294 H C -0.348 174.867 175.328 -0.188 0.000 1.169 294 H CA -0.401 55.566 56.048 -0.136 0.000 1.198 294 H CB 1.556 31.294 29.762 -0.039 0.000 1.700 294 H HN 0.540 nan 8.280 nan 0.000 0.542 295 W N 1.246 122.556 121.300 0.018 0.000 1.900 295 W HA 0.099 4.759 4.660 0.000 0.000 0.357 295 W C 0.781 177.202 176.519 -0.164 0.000 1.390 295 W CA 0.141 57.412 57.345 -0.123 0.000 1.428 295 W CB 0.293 29.636 29.460 -0.196 0.000 1.295 295 W HN 0.463 nan 8.180 nan 0.000 0.666 296 S N -0.090 115.644 115.700 0.058 0.000 2.566 296 S HA 0.363 4.833 4.470 0.000 0.000 0.298 296 S C -0.780 173.690 174.600 -0.216 0.000 1.083 296 S CA -1.201 56.928 58.200 -0.119 0.000 0.978 296 S CB 1.476 64.559 63.200 -0.194 0.000 1.073 296 S HN 0.353 nan 8.310 nan 0.000 0.491 297 D N 0.861 121.158 120.400 -0.171 0.000 2.406 297 D HA 0.086 4.726 4.640 0.000 0.000 0.234 297 D C -0.379 175.793 176.300 -0.215 0.000 1.196 297 D CA 0.419 54.341 54.000 -0.131 0.000 0.881 297 D CB 0.142 40.912 40.800 -0.051 0.000 1.205 297 D HN 0.642 nan 8.370 nan 0.000 0.453 298 W N 0.606 121.833 121.300 -0.122 0.000 2.150 298 W HA 0.172 4.832 4.660 0.000 0.000 0.341 298 W C 1.044 177.482 176.519 -0.135 0.000 1.276 298 W CA -0.575 56.672 57.345 -0.164 0.000 1.238 298 W CB 0.122 29.448 29.460 -0.224 0.000 1.128 298 W HN 0.177 nan 8.180 nan 0.000 0.581 299 S N 3.604 119.350 115.700 0.077 0.000 2.568 299 S HA 0.187 4.657 4.470 0.000 0.000 0.282 299 S C -1.936 172.701 174.600 0.062 0.000 1.338 299 S CA -1.323 56.892 58.200 0.024 0.000 1.045 299 S CB 0.091 63.285 63.200 -0.011 0.000 0.873 299 S HN 0.261 nan 8.310 nan 0.000 0.516 300 P HA 0.007 nan 4.420 nan 0.000 0.269 300 P C -0.307 177.027 177.300 0.057 0.000 1.200 300 P CA -0.000 63.132 63.100 0.053 0.000 0.779 300 P CB 0.222 31.950 31.700 0.046 0.000 0.841 301 S N 0.668 116.409 115.700 0.068 0.000 2.610 301 S HA 0.454 4.924 4.470 0.000 0.000 0.273 301 S C 0.091 174.740 174.600 0.081 0.000 1.274 301 S CA -0.595 57.655 58.200 0.083 0.000 1.023 301 S CB 0.327 63.594 63.200 0.111 0.000 0.962 301 S HN 0.394 nan 8.310 nan 0.000 0.523 302 L N 2.179 123.458 121.223 0.093 0.000 2.386 302 L HA 0.543 4.883 4.340 0.000 0.000 0.271 302 L C -1.162 175.775 176.870 0.111 0.000 0.993 302 L CA -0.551 54.345 54.840 0.093 0.000 0.819 302 L CB 1.429 43.544 42.059 0.094 0.000 1.294 302 L HN 0.532 nan 8.230 nan 0.000 0.414 303 E N 6.802 127.061 120.200 0.098 0.000 2.171 303 E HA 0.602 4.952 4.350 0.000 0.000 0.271 303 E C -1.113 175.547 176.600 0.099 0.000 0.916 303 E CA -0.474 55.988 56.400 0.103 0.000 0.774 303 E CB 2.543 32.289 29.700 0.076 0.000 1.128 303 E HN 0.599 nan 8.360 nan 0.000 0.403 304 L N -1.087 120.209 121.223 0.121 0.000 2.582 304 L HA 0.614 4.954 4.340 0.000 0.000 0.257 304 L C -0.389 176.559 176.870 0.131 0.000 0.974 304 L CA -1.230 53.673 54.840 0.105 0.000 0.851 304 L CB 1.902 44.014 42.059 0.088 0.000 1.424 304 L HN 0.199 nan 8.230 nan 0.000 0.412 305 R N -0.002 120.558 120.500 0.101 0.000 2.546 305 R HA 0.681 5.021 4.340 0.000 0.000 0.266 305 R C -0.334 176.023 176.300 0.095 0.000 1.086 305 R CA -0.376 55.789 56.100 0.110 0.000 1.160 305 R CB 1.508 31.851 30.300 0.071 0.000 1.138 305 R HN 0.755 nan 8.270 nan 0.000 0.567 306 T N 0.060 114.673 114.554 0.100 0.000 2.923 306 T HA 0.211 4.561 4.350 0.000 0.000 0.281 306 T C -0.296 174.424 174.700 0.034 0.000 0.995 306 T CA -0.806 61.328 62.100 0.056 0.000 0.985 306 T CB 1.313 70.237 68.868 0.093 0.000 1.114 306 T HN 0.631 nan 8.240 nan 0.000 0.548 307 T N 0.358 114.919 114.554 0.011 0.000 2.761 307 T HA 0.669 5.019 4.350 0.000 0.000 0.296 307 T C -0.257 174.451 174.700 0.014 0.000 0.934 307 T CA -0.549 61.556 62.100 0.009 0.000 1.091 307 T CB 0.608 69.474 68.868 -0.005 0.000 0.896 307 T HN 0.800 nan 8.240 nan 0.000 0.515 308 E N 0.000 120.210 120.200 0.017 0.000 2.725 308 E HA 0.000 4.350 4.350 0.000 0.000 0.291 308 E CA 0.000 56.409 56.400 0.015 0.000 0.976 308 E CB 0.000 29.711 29.700 0.018 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440