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 1onp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLA 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.365 122.732 120.400 -0.055 0.000 2.202 2 K HA 0.458 4.708 4.320 -0.117 0.000 0.264 2 K C -0.610 176.056 176.600 0.110 0.000 1.010 2 K CA -0.332 55.984 56.287 0.048 0.000 0.940 2 K CB 0.982 33.556 32.500 0.123 0.000 0.983 2 K HN 0.674 nan 8.250 nan 0.000 0.475 3 Q N 2.339 122.210 119.800 0.119 0.000 2.321 3 Q HA 0.435 4.705 4.340 -0.117 0.000 0.270 3 Q C -0.548 175.516 176.000 0.108 0.000 1.032 3 Q CA -0.594 55.278 55.803 0.114 0.000 0.784 3 Q CB 1.677 30.463 28.738 0.080 0.000 1.264 3 Q HN 0.448 nan 8.270 nan 0.000 0.448 4 L N -1.354 119.929 121.223 0.099 0.000 2.235 4 L HA 0.861 5.130 4.340 -0.117 0.000 0.260 4 L C -0.209 176.674 176.870 0.022 0.000 1.025 4 L CA -1.026 53.845 54.840 0.052 0.000 0.836 4 L CB 1.971 44.047 42.059 0.029 0.000 1.395 4 L HN 0.266 nan 8.230 nan 0.000 0.443 5 T N 1.117 115.670 114.554 -0.001 0.000 2.881 5 T HA 0.649 4.929 4.350 -0.117 0.000 0.290 5 T C -0.619 174.062 174.700 -0.032 0.000 1.000 5 T CA -0.265 61.828 62.100 -0.010 0.000 0.978 5 T CB 1.288 70.146 68.868 -0.017 0.000 0.997 5 T HN 0.386 nan 8.240 nan 0.000 0.443 6 I N 4.038 124.585 120.570 -0.037 0.000 2.377 6 I HA 0.441 4.541 4.170 -0.117 0.000 0.293 6 I C -0.458 175.639 176.117 -0.033 0.000 0.987 6 I CA -0.910 60.360 61.300 -0.050 0.000 1.185 6 I CB 1.624 39.580 38.000 -0.073 0.000 1.341 6 I HN 0.328 nan 8.210 nan 0.000 0.455 7 L N 6.044 127.248 121.223 -0.033 0.000 2.283 7 L HA 0.493 4.763 4.340 -0.117 0.000 0.281 7 L C 0.550 177.409 176.870 -0.019 0.000 1.033 7 L CA -0.319 54.508 54.840 -0.023 0.000 0.848 7 L CB 0.973 43.018 42.059 -0.023 0.000 1.226 7 L HN 1.034 nan 8.230 nan 0.000 0.429 8 G N 1.383 110.175 108.800 -0.013 0.000 2.309 8 G HA2 -0.243 3.647 3.960 -0.117 0.000 0.183 8 G HA3 -0.243 3.647 3.960 -0.117 0.000 0.183 8 G C 0.715 175.608 174.900 -0.011 0.000 1.063 8 G CA 0.142 45.236 45.100 -0.009 0.000 0.768 8 G HN 0.707 nan 8.290 nan 0.000 0.490 9 S N -1.006 114.687 115.700 -0.011 0.000 2.584 9 S HA -0.047 4.353 4.470 -0.117 0.000 0.240 9 S C 2.084 176.684 174.600 0.000 0.000 0.975 9 S CA 2.115 60.306 58.200 -0.015 0.000 0.949 9 S CB -0.344 62.850 63.200 -0.009 0.000 0.761 9 S HN 1.445 nan 8.310 nan 0.000 0.536 10 T N -2.445 112.113 114.554 0.006 0.000 3.015 10 T HA 0.409 4.689 4.350 -0.117 0.000 0.250 10 T C 1.244 175.951 174.700 0.012 0.000 1.057 10 T CA 0.202 62.310 62.100 0.014 0.000 1.066 10 T CB -0.437 68.441 68.868 0.016 0.000 0.959 10 T HN 0.421 nan 8.240 nan 0.000 0.488 11 G N 0.985 109.789 108.800 0.007 0.000 2.525 11 G HA2 0.314 4.204 3.960 -0.117 0.000 0.276 11 G HA3 0.314 4.204 3.960 -0.117 0.000 0.276 11 G C 1.127 176.033 174.900 0.011 0.000 1.388 11 G CA 0.135 45.240 45.100 0.008 0.000 1.050 11 G HN 0.219 nan 8.290 nan 0.000 0.520 12 S N -1.230 114.479 115.700 0.015 0.000 2.344 12 S HA -0.127 4.273 4.470 -0.117 0.000 0.217 12 S C 2.440 177.051 174.600 0.018 0.000 1.033 12 S CA 1.468 59.681 58.200 0.023 0.000 1.017 12 S CB -0.472 62.748 63.200 0.034 0.000 0.941 12 S HN 0.409 nan 8.310 nan 0.000 0.430 13 I N 1.313 121.892 120.570 0.015 0.000 2.454 13 I HA -0.088 4.012 4.170 -0.117 0.000 0.254 13 I C 2.505 178.611 176.117 -0.018 0.000 1.156 13 I CA 0.934 62.238 61.300 0.006 0.000 1.433 13 I CB -0.709 37.295 38.000 0.007 0.000 1.082 13 I HN 0.502 nan 8.210 nan 0.000 0.432 14 G N 0.078 108.867 108.800 -0.018 0.000 2.414 14 G HA2 -0.238 3.652 3.960 -0.117 0.000 0.215 14 G HA3 -0.238 3.652 3.960 -0.117 0.000 0.215 14 G C 1.684 176.559 174.900 -0.041 0.000 1.188 14 G CA 0.942 46.021 45.100 -0.036 0.000 0.783 14 G HN 0.415 nan 8.290 nan 0.000 0.537 15 C N 0.903 120.196 119.300 -0.012 0.000 2.413 15 C HA -0.007 4.383 4.460 -0.117 0.000 0.277 15 C C 3.398 178.385 174.990 -0.005 0.000 1.265 15 C CA 1.203 60.224 59.018 0.004 0.000 1.752 15 C CB -0.928 26.826 27.740 0.024 0.000 1.998 15 C HN 0.395 nan 8.230 nan 0.000 0.489 16 S N 0.536 116.232 115.700 -0.007 0.000 2.382 16 S HA -0.153 4.247 4.470 -0.117 0.000 0.228 16 S C 1.880 176.455 174.600 -0.041 0.000 1.027 16 S CA 1.916 60.113 58.200 -0.006 0.000 0.991 16 S CB -0.484 62.719 63.200 0.005 0.000 0.823 16 S HN 0.724 nan 8.310 nan 0.000 0.469 17 T N 2.287 116.794 114.554 -0.079 0.000 2.951 17 T HA 0.166 4.446 4.350 -0.117 0.000 0.268 17 T C 1.599 176.173 174.700 -0.209 0.000 1.073 17 T CA 0.616 62.627 62.100 -0.148 0.000 1.134 17 T CB -0.172 68.602 68.868 -0.157 0.000 0.884 17 T HN 0.253 nan 8.240 nan 0.000 0.479 18 L N 0.459 121.572 121.223 -0.184 0.000 2.270 18 L HA 0.044 4.314 4.340 -0.117 0.000 0.210 18 L C 2.325 179.162 176.870 -0.054 0.000 1.104 18 L CA 0.979 55.650 54.840 -0.282 0.000 0.804 18 L CB -0.234 41.728 42.059 -0.161 0.000 0.937 18 L HN 0.176 nan 8.230 nan 0.000 0.450 19 D N -0.624 119.769 120.400 -0.011 0.000 2.234 19 D HA -0.119 4.451 4.640 -0.117 0.000 0.205 19 D C 2.114 178.418 176.300 0.007 0.000 0.962 19 D CA 0.595 54.597 54.000 0.003 0.000 0.855 19 D CB 0.388 41.203 40.800 0.026 0.000 0.951 19 D HN -0.029 nan 8.370 nan 0.000 0.500 20 V N -0.283 119.621 119.914 -0.016 0.000 2.358 20 V HA -0.162 3.888 4.120 -0.117 0.000 0.246 20 V C 2.454 178.562 176.094 0.024 0.000 1.047 20 V CA 1.010 63.308 62.300 -0.003 0.000 1.035 20 V CB -0.233 31.517 31.823 -0.122 0.000 0.658 20 V HN 0.134 nan 8.190 nan 0.000 0.452 21 V N -0.113 119.763 119.914 -0.064 0.000 2.427 21 V HA -0.229 3.821 4.120 -0.117 0.000 0.248 21 V C 2.550 178.793 176.094 0.249 0.000 1.051 21 V CA 2.164 64.508 62.300 0.073 0.000 1.048 21 V CB -0.757 30.962 31.823 -0.173 0.000 0.666 21 V HN 0.463 nan 8.190 nan 0.000 0.456 22 R N -0.495 120.153 120.500 0.247 0.000 2.080 22 R HA -0.188 4.082 4.340 -0.117 0.000 0.236 22 R C 2.264 178.624 176.300 0.101 0.000 1.137 22 R CA 1.829 58.059 56.100 0.217 0.000 0.943 22 R CB -0.287 30.038 30.300 0.041 0.000 0.846 22 R HN 0.547 nan 8.270 nan 0.000 0.431 23 H N -0.541 118.628 119.070 0.165 0.000 2.556 23 H HA 0.125 4.610 4.556 -0.118 0.000 0.268 23 H C 0.086 175.500 175.328 0.143 0.000 0.996 23 H CA 0.523 56.647 56.048 0.127 0.000 1.157 23 H CB 0.190 30.015 29.762 0.105 0.000 1.355 23 H HN 0.219 nan 8.280 nan 0.000 0.597 24 N N 0.455 119.330 118.700 0.293 0.000 2.628 24 N HA 0.054 4.723 4.740 -0.117 0.000 0.299 24 N C -2.045 173.575 175.510 0.184 0.000 1.834 24 N CA -0.750 52.459 53.050 0.264 0.000 0.871 24 N CB 1.459 40.236 38.487 0.483 0.000 1.377 24 N HN 0.204 nan 8.380 nan 0.000 0.493 25 P HA -0.115 nan 4.420 nan 0.000 0.223 25 P C 0.627 177.898 177.300 -0.048 0.000 1.144 25 P CA 1.118 64.274 63.100 0.092 0.000 0.783 25 P CB 0.436 32.188 31.700 0.087 0.000 0.771 26 E N -1.113 118.955 120.200 -0.220 0.000 2.347 26 E HA -0.132 4.148 4.350 -0.117 0.000 0.196 26 E C 1.360 177.646 176.600 -0.523 0.000 1.008 26 E CA 0.722 56.886 56.400 -0.392 0.000 0.852 26 E CB -0.286 29.096 29.700 -0.529 0.000 0.783 26 E HN 0.567 nan 8.360 nan 0.000 0.505 27 H N -1.542 117.385 119.070 -0.238 0.000 3.058 27 H HA 0.214 4.703 4.556 -0.112 0.000 0.258 27 H C -0.033 174.796 175.328 -0.833 0.000 1.015 27 H CA 0.138 55.850 56.048 -0.560 0.000 1.210 27 H CB 0.511 29.792 29.762 -0.802 0.000 1.481 27 H HN -0.019 nan 8.280 nan 0.000 0.492 28 F N 0.902 120.923 119.950 0.118 0.000 2.561 28 F HA 0.579 5.034 4.527 -0.120 0.000 0.321 28 F C 0.352 176.186 175.800 0.057 0.000 1.065 28 F CA -1.143 56.903 58.000 0.077 0.000 0.934 28 F CB 2.135 41.167 39.000 0.053 0.000 1.215 28 F HN -0.201 nan 8.300 nan 0.000 0.471 29 R N 0.807 121.447 120.500 0.234 0.000 2.566 29 R HA 0.739 5.009 4.340 -0.117 0.000 0.271 29 R C -2.449 173.920 176.300 0.114 0.000 1.071 29 R CA -0.603 55.590 56.100 0.155 0.000 0.915 29 R CB 1.856 32.222 30.300 0.111 0.000 1.228 29 R HN 0.518 nan 8.270 nan 0.000 0.449 30 V N 4.623 124.592 119.914 0.092 0.000 2.465 30 V HA 0.233 4.283 4.120 -0.117 0.000 0.279 30 V C 0.574 176.722 176.094 0.090 0.000 1.045 30 V CA -0.395 61.936 62.300 0.052 0.000 0.938 30 V CB 1.538 33.365 31.823 0.006 0.000 0.986 30 V HN 0.764 nan 8.190 nan 0.000 0.467 31 V N 3.138 123.106 119.914 0.090 0.000 3.570 31 V HA 0.555 4.605 4.120 -0.117 0.000 0.257 31 V C 0.586 176.790 176.094 0.184 0.000 1.272 31 V CA 1.024 63.402 62.300 0.130 0.000 1.079 31 V CB 0.707 32.597 31.823 0.112 0.000 0.829 31 V HN 0.957 nan 8.190 nan 0.000 0.454 32 A N 0.094 122.988 122.820 0.124 0.000 2.577 32 A HA 0.747 4.997 4.320 -0.117 0.000 0.297 32 A C -1.610 176.017 177.584 0.073 0.000 1.060 32 A CA -0.332 51.790 52.037 0.142 0.000 0.697 32 A CB 1.324 20.385 19.000 0.103 0.000 1.281 32 A HN 0.126 nan 8.150 nan 0.000 0.402 33 L N 1.688 122.960 121.223 0.081 0.000 2.365 33 L HA 0.751 5.020 4.340 -0.117 0.000 0.273 33 L C -0.961 175.935 176.870 0.043 0.000 1.000 33 L CA -1.070 53.797 54.840 0.045 0.000 0.819 33 L CB 2.139 44.229 42.059 0.053 0.000 1.284 33 L HN 0.485 nan 8.230 nan 0.000 0.418 34 V N 2.304 122.230 119.914 0.020 0.000 2.531 34 V HA 0.829 4.878 4.120 -0.117 0.000 0.301 34 V C -0.055 176.045 176.094 0.010 0.000 1.034 34 V CA -0.271 62.038 62.300 0.015 0.000 0.865 34 V CB 1.507 33.331 31.823 0.001 0.000 0.995 34 V HN 0.944 nan 8.190 nan 0.000 0.424 35 A N 3.431 126.259 122.820 0.015 0.000 2.686 35 A HA 0.999 5.249 4.320 -0.117 0.000 0.263 35 A C 0.881 178.471 177.584 0.010 0.000 1.264 35 A CA 0.225 52.269 52.037 0.012 0.000 0.799 35 A CB 1.143 20.154 19.000 0.017 0.000 1.363 35 A HN 0.904 nan 8.150 nan 0.000 0.507 36 G N -1.362 107.444 108.800 0.010 0.000 2.766 36 G HA2 0.342 4.232 3.960 -0.117 0.000 0.201 36 G HA3 0.342 4.232 3.960 -0.117 0.000 0.201 36 G C 0.877 175.782 174.900 0.009 0.000 1.177 36 G CA 0.693 45.798 45.100 0.008 0.000 0.773 36 G HN 0.553 nan 8.290 nan 0.000 0.648 37 K N -0.712 119.693 120.400 0.009 0.000 2.603 37 K HA 0.143 4.393 4.320 -0.117 0.000 0.205 37 K C 0.335 176.942 176.600 0.011 0.000 1.500 37 K CA -0.299 55.993 56.287 0.009 0.000 1.059 37 K CB 0.529 33.033 32.500 0.007 0.000 1.416 37 K HN 0.100 nan 8.250 nan 0.000 0.562 38 N N 2.330 121.037 118.700 0.012 0.000 2.484 38 N HA -0.044 4.625 4.740 -0.117 0.000 0.295 38 N C 0.636 176.155 175.510 0.016 0.000 1.240 38 N CA 0.193 53.251 53.050 0.013 0.000 1.085 38 N CB 0.208 38.704 38.487 0.014 0.000 1.465 38 N HN -0.081 nan 8.380 nan 0.000 0.496 39 V N 1.978 121.901 119.914 0.014 0.000 2.427 39 V HA -0.233 3.817 4.120 -0.117 0.000 0.248 39 V C 2.087 178.190 176.094 0.016 0.000 1.051 39 V CA 2.100 64.409 62.300 0.016 0.000 1.048 39 V CB -0.939 30.891 31.823 0.013 0.000 0.666 39 V HN 0.615 nan 8.190 nan 0.000 0.456 40 T N 0.651 115.213 114.554 0.014 0.000 2.635 40 T HA -0.326 3.954 4.350 -0.117 0.000 0.267 40 T C 1.969 176.679 174.700 0.017 0.000 1.040 40 T CA 2.151 64.259 62.100 0.013 0.000 1.156 40 T CB -0.329 68.546 68.868 0.011 0.000 0.863 40 T HN 0.511 nan 8.240 nan 0.000 0.430 41 R N 0.200 120.712 120.500 0.021 0.000 2.161 41 R HA 0.158 4.428 4.340 -0.117 0.000 0.213 41 R C 2.382 178.704 176.300 0.036 0.000 1.055 41 R CA 0.715 56.831 56.100 0.027 0.000 0.996 41 R CB -0.353 29.964 30.300 0.028 0.000 0.901 41 R HN 0.253 nan 8.270 nan 0.000 0.456 42 M N 0.275 119.894 119.600 0.033 0.000 2.159 42 M HA -0.081 4.329 4.480 -0.117 0.000 0.263 42 M C 1.567 177.891 176.300 0.041 0.000 1.063 42 M CA 1.548 56.872 55.300 0.039 0.000 1.110 42 M CB -0.066 32.553 32.600 0.032 0.000 1.374 42 M HN 0.067 nan 8.290 nan 0.000 0.411 43 V N 0.222 120.153 119.914 0.029 0.000 2.244 43 V HA -0.276 3.774 4.120 -0.117 0.000 0.244 43 V C 2.355 178.464 176.094 0.024 0.000 1.042 43 V CA 2.301 64.615 62.300 0.023 0.000 1.006 43 V CB -1.023 30.808 31.823 0.013 0.000 0.641 43 V HN 0.615 nan 8.190 nan 0.000 0.446 44 E N 0.014 120.227 120.200 0.021 0.000 2.108 44 E HA -0.346 3.934 4.350 -0.117 0.000 0.203 44 E C 2.236 178.853 176.600 0.028 0.000 1.022 44 E CA 2.296 58.704 56.400 0.014 0.000 0.823 44 E CB -0.139 29.570 29.700 0.016 0.000 0.744 44 E HN 0.730 nan 8.360 nan 0.000 0.456 45 Q N -0.372 119.473 119.800 0.075 0.000 2.050 45 Q HA -0.157 4.113 4.340 -0.117 0.000 0.202 45 Q C 2.556 178.657 176.000 0.169 0.000 0.980 45 Q CA 1.585 57.490 55.803 0.169 0.000 0.840 45 Q CB -0.248 28.599 28.738 0.183 0.000 0.898 45 Q HN 0.408 nan 8.270 nan 0.000 0.424 46 C N 0.632 119.995 119.300 0.104 0.000 2.422 46 C HA -0.098 4.292 4.460 -0.117 0.000 0.279 46 C C 2.563 177.581 174.990 0.046 0.000 1.305 46 C CA 0.578 59.645 59.018 0.083 0.000 1.757 46 C CB -0.916 26.854 27.740 0.050 0.000 1.962 46 C HN 0.450 nan 8.230 nan 0.000 0.499 47 L N 0.078 121.311 121.223 0.016 0.000 2.072 47 L HA -0.115 4.155 4.340 -0.117 0.000 0.205 47 L C 2.692 179.522 176.870 -0.067 0.000 1.079 47 L CA 1.511 56.339 54.840 -0.020 0.000 0.752 47 L CB -0.662 41.383 42.059 -0.024 0.000 0.906 47 L HN 0.434 nan 8.230 nan 0.000 0.436 48 E N 0.202 120.333 120.200 -0.115 0.000 2.028 48 E HA -0.163 4.117 4.350 -0.117 0.000 0.190 48 E C 2.000 178.344 176.600 -0.426 0.000 0.984 48 E CA 1.325 57.529 56.400 -0.326 0.000 0.800 48 E CB 0.025 29.416 29.700 -0.515 0.000 0.758 48 E HN 0.413 nan 8.360 nan 0.000 0.448 49 F N 0.866 120.817 119.950 0.002 0.000 2.698 49 F HA 0.088 4.546 4.527 -0.115 0.000 0.295 49 F C 0.732 176.540 175.800 0.012 0.000 1.124 49 F CA 0.535 58.541 58.000 0.010 0.000 1.426 49 F CB 0.307 39.317 39.000 0.017 0.000 1.120 49 F HN -0.090 nan 8.300 nan 0.000 0.583 50 S N 0.166 115.951 115.700 0.141 0.000 3.527 50 S HA -0.142 4.257 4.470 -0.117 0.000 0.409 50 S C -2.411 172.242 174.600 0.089 0.000 0.900 50 S CA -0.485 57.763 58.200 0.080 0.000 1.320 50 S CB -2.419 60.803 63.200 0.037 0.000 0.915 50 S HN 0.226 nan 8.310 nan 0.000 0.575 51 P HA 0.248 nan 4.420 nan 0.000 0.274 51 P C 0.689 178.012 177.300 0.039 0.000 1.237 51 P CA -0.661 62.496 63.100 0.095 0.000 0.793 51 P CB 0.605 32.370 31.700 0.109 0.000 0.977 52 R N 0.290 120.816 120.500 0.043 0.000 2.316 52 R HA 0.045 4.314 4.340 -0.117 0.000 0.202 52 R C -0.077 175.929 176.300 -0.490 0.000 1.029 52 R CA 0.983 56.989 56.100 -0.156 0.000 1.018 52 R CB -0.292 29.965 30.300 -0.073 0.000 0.888 52 R HN 0.556 nan 8.270 nan 0.000 0.471 53 Y N -1.328 118.986 120.300 0.023 0.000 2.552 53 Y HA 0.525 5.005 4.550 -0.117 0.000 0.337 53 Y C -0.588 175.323 175.900 0.018 0.000 1.094 53 Y CA -1.239 56.871 58.100 0.017 0.000 1.028 53 Y CB 1.883 40.350 38.460 0.011 0.000 1.321 53 Y HN -0.163 nan 8.280 nan 0.000 0.456 54 A N 1.494 124.417 122.820 0.173 0.000 2.449 54 A HA 0.926 5.176 4.320 -0.117 0.000 0.302 54 A C -1.903 175.744 177.584 0.105 0.000 1.048 54 A CA -0.759 51.342 52.037 0.106 0.000 0.708 54 A CB 1.493 20.531 19.000 0.064 0.000 1.274 54 A HN 0.493 nan 8.150 nan 0.000 0.410 55 V N 3.399 123.356 119.914 0.072 0.000 2.808 55 V HA 0.600 4.650 4.120 -0.117 0.000 0.308 55 V C -0.617 175.497 176.094 0.034 0.000 1.099 55 V CA -0.581 61.751 62.300 0.053 0.000 0.920 55 V CB 1.917 33.763 31.823 0.038 0.000 1.014 55 V HN 0.962 nan 8.190 nan 0.000 0.425 56 M N 1.575 121.192 119.600 0.028 0.000 2.821 56 M HA 0.541 4.951 4.480 -0.117 0.000 0.304 56 M C 0.503 176.812 176.300 0.014 0.000 1.233 56 M CA -0.658 54.654 55.300 0.020 0.000 0.851 56 M CB 1.456 34.068 32.600 0.019 0.000 1.723 56 M HN 0.518 nan 8.290 nan 0.000 0.493 57 D N 0.878 121.284 120.400 0.011 0.000 2.224 57 D HA -0.018 4.552 4.640 -0.117 0.000 0.205 57 D C -0.204 176.100 176.300 0.007 0.000 0.965 57 D CA 1.256 55.261 54.000 0.007 0.000 0.852 57 D CB 0.161 40.964 40.800 0.005 0.000 0.947 57 D HN 0.661 nan 8.370 nan 0.000 0.494 58 D N -1.690 118.716 120.400 0.009 0.000 2.581 58 D HA 0.168 4.738 4.640 -0.117 0.000 0.232 58 D C 0.686 176.992 176.300 0.010 0.000 1.143 58 D CA -0.721 53.284 54.000 0.008 0.000 0.881 58 D CB 1.419 42.222 40.800 0.006 0.000 1.500 58 D HN -0.352 nan 8.370 nan 0.000 0.458 59 E N 1.093 121.298 120.200 0.009 0.000 2.077 59 E HA -0.142 4.138 4.350 -0.117 0.000 0.193 59 E C 1.926 178.532 176.600 0.009 0.000 0.989 59 E CA 2.012 58.418 56.400 0.010 0.000 0.800 59 E CB -0.644 29.061 29.700 0.009 0.000 0.746 59 E HN 0.543 nan 8.360 nan 0.000 0.452 60 A N 0.289 123.113 122.820 0.007 0.000 1.863 60 A HA -0.326 3.924 4.320 -0.117 0.000 0.218 60 A C 2.504 180.093 177.584 0.008 0.000 1.233 60 A CA 2.846 54.887 52.037 0.007 0.000 0.655 60 A CB -1.354 17.649 19.000 0.006 0.000 0.839 60 A HN 0.366 nan 8.150 nan 0.000 0.454 61 S N -0.277 115.428 115.700 0.009 0.000 2.365 61 S HA -0.129 4.270 4.470 -0.117 0.000 0.225 61 S C 2.283 176.890 174.600 0.012 0.000 1.039 61 S CA 1.603 59.809 58.200 0.010 0.000 1.033 61 S CB -0.652 62.555 63.200 0.011 0.000 0.887 61 S HN 0.919 nan 8.310 nan 0.000 0.447 62 A N 1.371 124.199 122.820 0.014 0.000 1.930 62 A HA -0.083 4.167 4.320 -0.117 0.000 0.217 62 A C 1.993 179.585 177.584 0.013 0.000 1.175 62 A CA 1.663 53.709 52.037 0.016 0.000 0.627 62 A CB -0.480 18.532 19.000 0.020 0.000 0.815 62 A HN 0.483 nan 8.150 nan 0.000 0.443 63 K N -0.531 119.876 120.400 0.011 0.000 2.362 63 K HA 0.011 4.261 4.320 -0.117 0.000 0.200 63 K C 1.691 178.296 176.600 0.007 0.000 1.046 63 K CA 1.057 57.349 56.287 0.009 0.000 0.952 63 K CB -0.174 32.330 32.500 0.007 0.000 0.753 63 K HN 0.540 nan 8.250 nan 0.000 0.466 64 L N 0.430 121.657 121.223 0.008 0.000 2.253 64 L HA -0.002 4.268 4.340 -0.117 0.000 0.205 64 L C 2.030 178.905 176.870 0.008 0.000 1.078 64 L CA 0.299 55.143 54.840 0.007 0.000 0.805 64 L CB -0.096 41.968 42.059 0.007 0.000 0.963 64 L HN 0.185 nan 8.230 nan 0.000 0.459 65 L N 0.253 121.482 121.223 0.010 0.000 2.093 65 L HA -0.171 4.099 4.340 -0.117 0.000 0.208 65 L C 2.360 179.235 176.870 0.009 0.000 1.085 65 L CA 1.815 56.662 54.840 0.012 0.000 0.755 65 L CB -0.709 41.360 42.059 0.016 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 K N -1.255 119.150 120.400 0.009 0.000 2.211 66 K HA -0.151 4.099 4.320 -0.117 0.000 0.204 66 K C 1.754 178.355 176.600 0.002 0.000 1.047 66 K CA 1.746 58.036 56.287 0.005 0.000 0.935 66 K CB -0.044 32.460 32.500 0.007 0.000 0.728 66 K HN 0.462 nan 8.250 nan 0.000 0.452 67 T N 0.751 115.307 114.554 0.003 0.000 2.852 67 T HA -0.009 4.271 4.350 -0.117 0.000 0.256 67 T C 1.697 176.397 174.700 0.000 0.000 1.038 67 T CA 1.078 63.179 62.100 0.001 0.000 1.141 67 T CB 0.011 68.881 68.868 0.002 0.000 0.869 67 T HN 0.208 nan 8.240 nan 0.000 0.439 68 M N 0.726 120.328 119.600 0.002 0.000 2.319 68 M HA 0.102 4.512 4.480 -0.117 0.000 0.265 68 M C 2.046 178.346 176.300 -0.001 0.000 1.068 68 M CA 1.184 56.485 55.300 0.001 0.000 1.118 68 M CB -0.619 31.983 32.600 0.003 0.000 1.395 68 M HN 0.175 nan 8.290 nan 0.000 0.435 69 L N -0.059 121.163 121.223 -0.000 0.000 2.109 69 L HA -0.187 4.083 4.340 -0.117 0.000 0.207 69 L C 2.680 179.546 176.870 -0.007 0.000 1.086 69 L CA 1.085 55.923 54.840 -0.003 0.000 0.760 69 L CB -0.560 41.497 42.059 -0.003 0.000 0.910 69 L HN 0.290 nan 8.230 nan 0.000 0.437 70 Q N 0.384 120.181 119.800 -0.006 0.000 2.030 70 Q HA -0.256 4.013 4.340 -0.117 0.000 0.204 70 Q C 2.169 178.165 176.000 -0.006 0.000 0.986 70 Q CA 1.827 57.626 55.803 -0.007 0.000 0.843 70 Q CB -0.126 28.609 28.738 -0.005 0.000 0.904 70 Q HN 0.392 nan 8.270 nan 0.000 0.420 71 Q N -0.682 119.115 119.800 -0.005 0.000 2.062 71 Q HA -0.240 4.030 4.340 -0.117 0.000 0.209 71 Q C 2.044 178.040 176.000 -0.007 0.000 0.996 71 Q CA 1.913 57.713 55.803 -0.005 0.000 0.859 71 Q CB -0.145 28.590 28.738 -0.004 0.000 0.920 71 Q HN 0.530 nan 8.270 nan 0.000 0.415 72 Q N -1.602 118.193 119.800 -0.008 0.000 2.432 72 Q HA 0.064 4.333 4.340 -0.117 0.000 0.205 72 Q C 1.159 177.152 176.000 -0.012 0.000 0.945 72 Q CA 0.991 56.788 55.803 -0.010 0.000 0.924 72 Q CB 0.896 29.627 28.738 -0.011 0.000 1.016 72 Q HN 0.600 nan 8.270 nan 0.000 0.503 73 G N 1.502 110.295 108.800 -0.011 0.000 2.141 73 G HA2 -0.253 3.637 3.960 -0.117 0.000 0.231 73 G HA3 -0.253 3.637 3.960 -0.117 0.000 0.231 73 G C 0.148 175.038 174.900 -0.016 0.000 0.984 73 G CA 0.401 45.493 45.100 -0.013 0.000 0.660 73 G HN 0.282 nan 8.290 nan 0.000 0.525 74 S N -0.115 115.576 115.700 -0.015 0.000 2.506 74 S HA 0.277 4.677 4.470 -0.117 0.000 0.291 74 S C 1.729 176.314 174.600 -0.025 0.000 1.230 74 S CA 0.530 58.720 58.200 -0.017 0.000 1.107 74 S CB 0.471 63.664 63.200 -0.011 0.000 0.942 74 S HN 0.558 nan 8.310 nan 0.000 0.502 75 R N 3.769 124.250 120.500 -0.031 0.000 2.241 75 R HA -0.036 4.234 4.340 -0.117 0.000 0.224 75 R C 0.571 176.829 176.300 -0.069 0.000 1.101 75 R CA 0.811 56.884 56.100 -0.045 0.000 0.995 75 R CB -0.627 29.647 30.300 -0.044 0.000 0.870 75 R HN 0.616 nan 8.270 nan 0.000 0.463 76 T N 1.647 116.163 114.554 -0.062 0.000 2.819 76 T HA -0.133 4.147 4.350 -0.117 0.000 0.282 76 T C -0.048 174.591 174.700 -0.101 0.000 1.013 76 T CA 0.529 62.578 62.100 -0.085 0.000 1.159 76 T CB 0.312 69.160 68.868 -0.033 0.000 1.007 76 T HN 0.282 nan 8.240 nan 0.000 0.514 77 E N 2.788 122.875 120.200 -0.188 0.000 2.227 77 E HA 0.364 4.644 4.350 -0.117 0.000 0.282 77 E C -0.857 175.717 176.600 -0.044 0.000 1.015 77 E CA -0.687 55.627 56.400 -0.143 0.000 0.823 77 E CB 0.702 30.260 29.700 -0.237 0.000 1.081 77 E HN 0.331 nan 8.360 nan 0.000 0.396 78 V N 6.363 126.281 119.914 0.006 0.000 2.394 78 V HA 0.355 4.405 4.120 -0.117 0.000 0.282 78 V C 0.181 176.313 176.094 0.064 0.000 1.031 78 V CA -0.441 61.885 62.300 0.043 0.000 0.881 78 V CB 0.960 32.798 31.823 0.026 0.000 0.982 78 V HN 0.667 nan 8.190 nan 0.000 0.451 79 L N 2.996 124.271 121.223 0.087 0.000 2.235 79 L HA 0.803 5.073 4.340 -0.117 0.000 0.260 79 L C 0.092 176.990 176.870 0.047 0.000 1.025 79 L CA -0.334 54.551 54.840 0.074 0.000 0.836 79 L CB 2.334 44.451 42.059 0.098 0.000 1.395 79 L HN 0.683 nan 8.230 nan 0.000 0.443 80 S N -1.537 114.182 115.700 0.033 0.000 2.720 80 S HA 0.825 5.225 4.470 -0.117 0.000 0.287 80 S C -0.458 174.149 174.600 0.012 0.000 1.168 80 S CA 0.173 58.386 58.200 0.021 0.000 0.832 80 S CB 1.441 64.652 63.200 0.018 0.000 1.166 80 S HN 1.200 nan 8.310 nan 0.000 0.493 81 G N 1.465 110.270 108.800 0.008 0.000 2.806 81 G HA2 -0.264 3.626 3.960 -0.117 0.000 0.236 81 G HA3 -0.264 3.626 3.960 -0.117 0.000 0.236 81 G C 0.374 175.272 174.900 -0.003 0.000 1.387 81 G CA 0.855 45.956 45.100 0.002 0.000 0.884 81 G HN 0.886 nan 8.290 nan 0.000 0.560 82 Q N -1.329 118.468 119.800 -0.006 0.000 2.046 82 Q HA -0.150 4.120 4.340 -0.117 0.000 0.200 82 Q C 2.650 178.639 176.000 -0.019 0.000 0.975 82 Q CA 2.234 58.031 55.803 -0.011 0.000 0.836 82 Q CB -0.243 28.489 28.738 -0.010 0.000 0.896 82 Q HN 0.614 nan 8.270 nan 0.000 0.428 83 Q N 0.356 120.144 119.800 -0.019 0.000 2.112 83 Q HA -0.199 4.071 4.340 -0.117 0.000 0.206 83 Q C 1.800 177.779 176.000 -0.035 0.000 0.987 83 Q CA 2.176 57.963 55.803 -0.026 0.000 0.858 83 Q CB -0.685 28.040 28.738 -0.021 0.000 0.905 83 Q HN 0.494 nan 8.270 nan 0.000 0.420 84 A N 0.222 123.026 122.820 -0.026 0.000 1.892 84 A HA -0.190 4.060 4.320 -0.117 0.000 0.218 84 A C 2.305 179.858 177.584 -0.051 0.000 1.188 84 A CA 2.526 54.543 52.037 -0.033 0.000 0.631 84 A CB -1.366 17.631 19.000 -0.005 0.000 0.822 84 A HN 0.555 nan 8.150 nan 0.000 0.447 85 A N -1.015 121.783 122.820 -0.036 0.000 1.877 85 A HA -0.177 4.073 4.320 -0.117 0.000 0.216 85 A C 2.332 179.882 177.584 -0.056 0.000 1.186 85 A CA 1.725 53.739 52.037 -0.039 0.000 0.620 85 A CB -1.390 17.595 19.000 -0.025 0.000 0.822 85 A HN 0.662 nan 8.150 nan 0.000 0.443 86 C N -0.434 118.834 119.300 -0.054 0.000 2.413 86 C HA -0.116 4.274 4.460 -0.117 0.000 0.277 86 C C 2.258 177.202 174.990 -0.077 0.000 1.265 86 C CA 1.243 60.224 59.018 -0.063 0.000 1.752 86 C CB -1.464 26.243 27.740 -0.056 0.000 1.998 86 C HN 0.637 nan 8.230 nan 0.000 0.489 87 D N 0.201 120.549 120.400 -0.086 0.000 2.224 87 D HA -0.060 4.510 4.640 -0.117 0.000 0.205 87 D C 2.151 178.359 176.300 -0.154 0.000 0.965 87 D CA 0.908 54.840 54.000 -0.114 0.000 0.852 87 D CB -0.146 40.580 40.800 -0.124 0.000 0.947 87 D HN 0.287 nan 8.370 nan 0.000 0.494 88 M N -0.094 119.419 119.600 -0.146 0.000 2.349 88 M HA 0.153 4.563 4.480 -0.117 0.000 0.266 88 M C 2.032 178.272 176.300 -0.099 0.000 1.076 88 M CA 0.507 55.715 55.300 -0.154 0.000 1.126 88 M CB -0.786 31.748 32.600 -0.108 0.000 1.392 88 M HN 0.005 nan 8.290 nan 0.000 0.440 89 A N -0.400 122.370 122.820 -0.082 0.000 2.016 89 A HA 0.288 4.538 4.320 -0.117 0.000 0.217 89 A C 2.129 179.672 177.584 -0.067 0.000 1.162 89 A CA 1.383 53.379 52.037 -0.068 0.000 0.662 89 A CB -0.419 18.540 19.000 -0.068 0.000 0.812 89 A HN 0.418 nan 8.150 nan 0.000 0.450 90 A N -1.156 121.618 122.820 -0.076 0.000 2.308 90 A HA 0.485 4.735 4.320 -0.117 0.000 0.217 90 A C 0.541 178.086 177.584 -0.064 0.000 1.216 90 A CA -0.394 51.603 52.037 -0.067 0.000 0.864 90 A CB -0.337 18.622 19.000 -0.068 0.000 0.902 90 A HN 0.337 nan 8.150 nan 0.000 0.499 91 L N 0.934 122.108 121.223 -0.082 0.000 2.720 91 L HA -0.125 4.145 4.340 -0.117 0.000 0.289 91 L C 1.814 178.661 176.870 -0.039 0.000 1.232 91 L CA 0.598 55.390 54.840 -0.081 0.000 0.915 91 L CB -0.011 41.990 42.059 -0.097 0.000 1.184 91 L HN 0.498 nan 8.230 nan 0.000 0.491 92 E N 2.554 122.736 120.200 -0.029 0.000 2.035 92 E HA -0.252 4.028 4.350 -0.117 0.000 0.204 92 E C 0.951 177.554 176.600 0.005 0.000 1.025 92 E CA 2.081 58.476 56.400 -0.009 0.000 0.835 92 E CB -0.007 29.691 29.700 -0.003 0.000 0.764 92 E HN 0.872 nan 8.360 nan 0.000 0.457 93 D N 0.100 120.509 120.400 0.015 0.000 2.338 93 D HA -0.020 4.550 4.640 -0.117 0.000 0.239 93 D C 0.396 176.716 176.300 0.033 0.000 1.095 93 D CA -0.048 53.968 54.000 0.028 0.000 0.888 93 D CB -0.040 40.783 40.800 0.039 0.000 0.899 93 D HN -0.097 nan 8.370 nan 0.000 0.525 94 V N 1.395 121.323 119.914 0.023 0.000 2.481 94 V HA 0.056 4.106 4.120 -0.117 0.000 0.286 94 V C 0.862 176.976 176.094 0.033 0.000 1.042 94 V CA -0.467 61.850 62.300 0.029 0.000 0.928 94 V CB 2.000 33.830 31.823 0.012 0.000 0.986 94 V HN -0.054 nan 8.190 nan 0.000 0.462 95 D N 1.854 122.284 120.400 0.050 0.000 2.290 95 D HA 0.080 4.650 4.640 -0.117 0.000 0.224 95 D C 0.498 176.834 176.300 0.059 0.000 0.967 95 D CA 0.859 54.895 54.000 0.061 0.000 0.893 95 D CB 0.530 41.379 40.800 0.081 0.000 1.037 95 D HN 0.663 nan 8.370 nan 0.000 0.477 96 Q N 0.115 119.952 119.800 0.061 0.000 2.399 96 Q HA 0.661 4.930 4.340 -0.117 0.000 0.276 96 Q C -1.078 174.927 176.000 0.008 0.000 1.098 96 Q CA -0.817 55.010 55.803 0.040 0.000 0.827 96 Q CB 3.389 32.163 28.738 0.059 0.000 1.386 96 Q HN -0.223 nan 8.270 nan 0.000 0.443 97 V N 1.974 121.879 119.914 -0.016 0.000 2.488 97 V HA 0.202 4.252 4.120 -0.117 0.000 0.293 97 V C -0.997 175.069 176.094 -0.046 0.000 1.027 97 V CA -0.612 61.669 62.300 -0.032 0.000 0.862 97 V CB 1.601 33.401 31.823 -0.037 0.000 1.008 97 V HN 0.778 nan 8.190 nan 0.000 0.428 98 M N 5.536 125.104 119.600 -0.054 0.000 2.618 98 M HA 0.443 4.853 4.480 -0.117 0.000 0.322 98 M C 0.702 176.974 176.300 -0.047 0.000 1.471 98 M CA -0.330 54.933 55.300 -0.061 0.000 1.450 98 M CB 0.157 32.710 32.600 -0.078 0.000 1.444 98 M HN 0.721 nan 8.290 nan 0.000 0.471 99 A N 4.428 127.223 122.820 -0.042 0.000 3.052 99 A HA 0.510 4.760 4.320 -0.117 0.000 0.266 99 A C 1.147 178.717 177.584 -0.023 0.000 1.855 99 A CA 0.410 52.430 52.037 -0.028 0.000 1.473 99 A CB -1.154 17.835 19.000 -0.019 0.000 1.038 99 A HN 0.978 nan 8.150 nan 0.000 0.619 100 A N 1.422 124.227 122.820 -0.025 0.000 2.308 100 A HA 0.351 4.601 4.320 -0.117 0.000 0.217 100 A C 0.715 178.291 177.584 -0.013 0.000 1.216 100 A CA -0.118 51.907 52.037 -0.020 0.000 0.864 100 A CB -0.018 18.967 19.000 -0.024 0.000 0.902 100 A HN 0.625 nan 8.150 nan 0.000 0.499 101 I N 2.575 123.139 120.570 -0.011 0.000 2.494 101 I HA 0.092 4.192 4.170 -0.117 0.000 0.289 101 I C 0.161 176.275 176.117 -0.005 0.000 1.106 101 I CA -0.206 61.090 61.300 -0.006 0.000 1.369 101 I CB 0.945 38.942 38.000 -0.005 0.000 1.410 101 I HN 0.215 nan 8.210 nan 0.000 0.523 102 V N 4.142 124.052 119.914 -0.006 0.000 2.837 102 V HA 1.024 5.073 4.120 -0.117 0.000 0.310 102 V C 0.558 176.646 176.094 -0.010 0.000 1.059 102 V CA 0.259 62.553 62.300 -0.010 0.000 1.004 102 V CB 0.983 32.799 31.823 -0.012 0.000 1.045 102 V HN 1.008 nan 8.190 nan 0.000 0.465 103 G N 1.951 110.742 108.800 -0.016 0.000 2.445 103 G HA2 0.233 4.122 3.960 -0.117 0.000 0.212 103 G HA3 0.233 4.122 3.960 -0.117 0.000 0.212 103 G C 0.581 175.470 174.900 -0.019 0.000 1.217 103 G CA 0.055 45.145 45.100 -0.017 0.000 1.002 103 G HN 1.903 nan 8.290 nan 0.000 0.574 104 A N -0.404 122.407 122.820 -0.015 0.000 2.195 104 A HA 0.677 4.927 4.320 -0.117 0.000 0.210 104 A C 2.658 180.242 177.584 0.000 0.000 1.165 104 A CA 1.995 54.025 52.037 -0.012 0.000 0.806 104 A CB -0.629 18.362 19.000 -0.015 0.000 0.847 104 A HN 2.303 nan 8.150 nan 0.000 0.482 105 A N -0.072 122.748 122.820 -0.001 0.000 1.908 105 A HA 0.055 4.304 4.320 -0.117 0.000 0.218 105 A C 2.177 179.766 177.584 0.008 0.000 1.181 105 A CA 1.865 53.903 52.037 0.002 0.000 0.627 105 A CB -1.021 17.979 19.000 -0.000 0.000 0.818 105 A HN 0.741 nan 8.150 nan 0.000 0.445 106 G N -1.126 107.682 108.800 0.013 0.000 2.880 106 G HA2 0.191 4.081 3.960 -0.117 0.000 0.209 106 G HA3 0.191 4.081 3.960 -0.117 0.000 0.209 106 G C 1.340 176.284 174.900 0.073 0.000 1.157 106 G CA 0.357 45.473 45.100 0.028 0.000 0.779 106 G HN 0.406 nan 8.290 nan 0.000 0.539 107 L N -0.292 120.988 121.223 0.095 0.000 2.079 107 L HA -0.019 4.251 4.340 -0.117 0.000 0.210 107 L C 2.733 179.714 176.870 0.184 0.000 1.081 107 L CA 0.777 55.756 54.840 0.232 0.000 0.752 107 L CB -0.210 41.938 42.059 0.148 0.000 0.896 107 L HN 0.210 nan 8.230 nan 0.000 0.433 108 L N -0.798 120.462 121.223 0.061 0.000 2.095 108 L HA -0.072 4.198 4.340 -0.117 0.000 0.204 108 L C -0.357 176.482 176.870 -0.052 0.000 1.080 108 L CA 1.015 55.851 54.840 -0.006 0.000 0.759 108 L CB -0.955 41.098 42.059 -0.009 0.000 0.914 108 L HN 0.177 nan 8.230 nan 0.000 0.439 109 P HA -0.046 nan 4.420 nan 0.000 0.222 109 P C 1.370 178.626 177.300 -0.074 0.000 1.153 109 P CA 1.081 64.150 63.100 -0.052 0.000 0.798 109 P CB 0.089 31.769 31.700 -0.033 0.000 0.796 110 T N 0.032 114.551 114.554 -0.059 0.000 2.812 110 T HA -0.077 4.203 4.350 -0.117 0.000 0.264 110 T C 1.607 176.149 174.700 -0.264 0.000 1.042 110 T CA 0.703 62.753 62.100 -0.083 0.000 1.140 110 T CB -0.793 68.117 68.868 0.069 0.000 0.870 110 T HN -0.036 nan 8.240 nan 0.000 0.445 111 L N 1.838 122.837 121.223 -0.372 0.000 2.046 111 L HA 0.106 4.375 4.340 -0.117 0.000 0.208 111 L C 2.660 179.354 176.870 -0.293 0.000 1.077 111 L CA 1.805 56.327 54.840 -0.530 0.000 0.747 111 L CB -1.519 40.290 42.059 -0.416 0.000 0.896 111 L HN 0.256 nan 8.230 nan 0.000 0.432 112 A N -0.908 121.801 122.820 -0.185 0.000 1.972 112 A HA -0.079 4.171 4.320 -0.117 0.000 0.219 112 A C 2.420 179.934 177.584 -0.118 0.000 1.169 112 A CA 1.677 53.637 52.037 -0.129 0.000 0.635 112 A CB -0.805 18.137 19.000 -0.096 0.000 0.810 112 A HN 0.509 nan 8.150 nan 0.000 0.446 113 A N -0.128 122.619 122.820 -0.122 0.000 1.929 113 A HA 0.012 4.262 4.320 -0.117 0.000 0.216 113 A C 2.108 179.631 177.584 -0.101 0.000 1.176 113 A CA 1.303 53.283 52.037 -0.095 0.000 0.628 113 A CB -0.487 18.462 19.000 -0.084 0.000 0.816 113 A HN 0.479 nan 8.150 nan 0.000 0.444 114 I N -0.820 119.658 120.570 -0.154 0.000 2.113 114 I HA -0.250 3.850 4.170 -0.117 0.000 0.238 114 I C 2.670 178.716 176.117 -0.118 0.000 1.070 114 I CA 1.116 62.323 61.300 -0.154 0.000 1.332 114 I CB -0.371 37.463 38.000 -0.277 0.000 1.044 114 I HN 0.235 nan 8.210 nan 0.000 0.402 115 R N 0.994 121.410 120.500 -0.141 0.000 2.133 115 R HA -0.177 4.093 4.340 -0.117 0.000 0.247 115 R C 2.038 178.297 176.300 -0.069 0.000 1.151 115 R CA 1.673 57.711 56.100 -0.103 0.000 0.971 115 R CB -0.981 29.253 30.300 -0.109 0.000 0.866 115 R HN 0.414 nan 8.270 nan 0.000 0.447 116 A N 0.112 122.893 122.820 -0.065 0.000 2.235 116 A HA 0.224 4.474 4.320 -0.117 0.000 0.208 116 A C 1.172 178.741 177.584 -0.025 0.000 1.172 116 A CA 0.763 52.774 52.037 -0.043 0.000 0.786 116 A CB -0.252 18.721 19.000 -0.045 0.000 0.804 116 A HN 0.441 nan 8.150 nan 0.000 0.479 117 G N 0.026 108.811 108.800 -0.025 0.000 2.295 117 G HA2 -0.263 3.627 3.960 -0.117 0.000 0.287 117 G HA3 -0.263 3.627 3.960 -0.117 0.000 0.287 117 G C -0.018 174.893 174.900 0.017 0.000 1.055 117 G CA 0.665 45.766 45.100 0.001 0.000 0.922 117 G HN 0.630 nan 8.290 nan 0.000 0.503 118 K N -0.170 120.233 120.400 0.004 0.000 2.123 118 K HA 0.521 4.771 4.320 -0.117 0.000 0.248 118 K C 0.465 177.079 176.600 0.023 0.000 0.969 118 K CA -0.650 55.647 56.287 0.016 0.000 0.882 118 K CB 1.041 33.540 32.500 -0.001 0.000 1.080 118 K HN 0.074 nan 8.250 nan 0.000 0.441 119 T N 2.332 116.912 114.554 0.044 0.000 2.793 119 T HA 0.120 4.400 4.350 -0.117 0.000 0.289 119 T C 0.255 174.951 174.700 -0.006 0.000 0.956 119 T CA 0.208 62.333 62.100 0.043 0.000 1.177 119 T CB -0.363 68.560 68.868 0.091 0.000 0.897 119 T HN 0.282 nan 8.240 nan 0.000 0.533 120 I N 4.894 125.438 120.570 -0.043 0.000 2.337 120 I HA 0.221 4.321 4.170 -0.117 0.000 0.285 120 I C 0.338 176.392 176.117 -0.104 0.000 1.041 120 I CA -0.568 60.693 61.300 -0.066 0.000 1.199 120 I CB 0.860 38.824 38.000 -0.061 0.000 1.370 120 I HN 0.426 nan 8.210 nan 0.000 0.470 121 L N 6.904 128.070 121.223 -0.094 0.000 2.451 121 L HA 0.104 4.374 4.340 -0.117 0.000 0.272 121 L C 0.088 176.902 176.870 -0.094 0.000 1.258 121 L CA -0.456 54.316 54.840 -0.113 0.000 1.132 121 L CB -0.450 41.552 42.059 -0.095 0.000 1.361 121 L HN 0.474 nan 8.230 nan 0.000 0.438 122 L N 3.593 124.751 121.223 -0.108 0.000 2.565 122 L HA 0.201 4.471 4.340 -0.117 0.000 0.275 122 L C 0.655 177.481 176.870 -0.075 0.000 1.137 122 L CA 0.323 55.113 54.840 -0.083 0.000 0.915 122 L CB 0.403 42.402 42.059 -0.100 0.000 1.232 122 L HN 0.527 nan 8.230 nan 0.000 0.473 123 A N 6.158 128.948 122.820 -0.051 0.000 3.129 123 A HA 0.427 4.677 4.320 -0.117 0.000 0.282 123 A C -0.398 177.167 177.584 -0.031 0.000 0.948 123 A CA -0.534 51.480 52.037 -0.037 0.000 1.027 123 A CB -0.582 18.400 19.000 -0.029 0.000 1.123 123 A HN 0.809 nan 8.150 nan 0.000 0.485 124 N N -0.544 118.131 118.700 -0.042 0.000 2.452 124 N HA 0.167 4.837 4.740 -0.117 0.000 0.277 124 N C -0.329 175.142 175.510 -0.066 0.000 1.078 124 N CA -0.669 52.357 53.050 -0.040 0.000 0.947 124 N CB 1.124 39.596 38.487 -0.024 0.000 1.655 124 N HN -0.072 nan 8.380 nan 0.000 0.490 125 K N 1.817 122.181 120.400 -0.060 0.000 1.973 125 K HA -0.135 4.115 4.320 -0.117 0.000 0.212 125 K C 0.999 177.540 176.600 -0.099 0.000 1.047 125 K CA 1.603 57.848 56.287 -0.071 0.000 0.937 125 K CB -0.307 32.172 32.500 -0.035 0.000 0.721 125 K HN 0.554 nan 8.250 nan 0.000 0.440 126 E N 1.264 121.409 120.200 -0.091 0.000 2.200 126 E HA -0.202 4.078 4.350 -0.117 0.000 0.211 126 E C 2.040 178.489 176.600 -0.251 0.000 1.048 126 E CA 1.641 57.962 56.400 -0.132 0.000 0.851 126 E CB -0.438 29.204 29.700 -0.098 0.000 0.747 126 E HN 0.166 nan 8.360 nan 0.000 0.462 127 S N -0.671 114.879 115.700 -0.250 0.000 2.407 127 S HA -0.157 4.243 4.470 -0.117 0.000 0.235 127 S C 1.573 175.691 174.600 -0.802 0.000 1.036 127 S CA 1.157 59.064 58.200 -0.488 0.000 1.013 127 S CB -0.067 63.086 63.200 -0.078 0.000 0.820 127 S HN 0.236 nan 8.310 nan 0.000 0.476 128 L N -0.311 120.650 121.223 -0.437 0.000 2.672 128 L HA 0.200 4.470 4.340 -0.117 0.000 0.236 128 L C 1.671 178.375 176.870 -0.277 0.000 1.092 128 L CA 0.157 54.754 54.840 -0.406 0.000 0.887 128 L CB 0.051 42.000 42.059 -0.183 0.000 1.168 128 L HN 0.128 nan 8.230 nan 0.000 0.502 129 V N 0.127 119.934 119.914 -0.178 0.000 2.667 129 V HA -0.160 3.890 4.120 -0.117 0.000 0.252 129 V C 2.431 178.450 176.094 -0.125 0.000 1.065 129 V CA 2.299 64.563 62.300 -0.060 0.000 1.083 129 V CB -0.465 31.341 31.823 -0.027 0.000 0.692 129 V HN 0.645 nan 8.190 nan 0.000 0.468 130 T N -4.599 109.809 114.554 -0.243 0.000 3.085 130 T HA 0.009 4.288 4.350 -0.117 0.000 0.241 130 T C 1.074 175.560 174.700 -0.357 0.000 0.988 130 T CA 0.547 62.502 62.100 -0.241 0.000 1.117 130 T CB -0.267 68.486 68.868 -0.192 0.000 0.978 130 T HN 0.349 nan 8.240 nan 0.000 0.454 131 C N 2.859 121.823 119.300 -0.561 0.000 2.438 131 C HA 0.709 5.099 4.460 -0.117 0.000 0.366 131 C C 2.181 176.669 174.990 -0.837 0.000 1.390 131 C CA -0.843 57.781 59.018 -0.657 0.000 1.725 131 C CB -1.389 25.879 27.740 -0.786 0.000 2.664 131 C HN 0.788 nan 8.230 nan 0.000 0.578 132 G N 0.978 109.218 108.800 -0.932 0.000 2.396 132 G HA2 -0.149 3.741 3.960 -0.117 0.000 0.214 132 G HA3 -0.149 3.741 3.960 -0.117 0.000 0.214 132 G C 1.718 175.686 174.900 -1.554 0.000 1.166 132 G CA 0.277 44.519 45.100 -1.430 0.000 0.793 132 G HN 0.574 nan 8.290 nan 0.000 0.533 133 R N 0.203 119.859 120.500 -1.406 0.000 2.075 133 R HA 0.063 4.333 4.340 -0.117 0.000 0.232 133 R C 2.459 178.576 176.300 -0.304 0.000 1.126 133 R CA 1.141 56.765 56.100 -0.793 0.000 0.963 133 R CB -0.388 29.717 30.300 -0.324 0.000 0.858 133 R HN 0.396 nan 8.270 nan 0.000 0.435 134 L N -0.728 120.365 121.223 -0.216 0.000 2.027 134 L HA -0.060 4.210 4.340 -0.117 0.000 0.206 134 L C 2.259 179.186 176.870 0.095 0.000 1.074 134 L CA 0.906 55.735 54.840 -0.019 0.000 0.745 134 L CB -0.725 41.363 42.059 0.047 0.000 0.898 134 L HN 0.076 nan 8.230 nan 0.000 0.433 135 F N 0.169 119.989 119.950 -0.217 0.000 2.171 135 F HA -0.176 4.281 4.527 -0.117 0.000 0.300 135 F C 2.568 178.309 175.800 -0.099 0.000 1.090 135 F CA 1.140 59.047 58.000 -0.156 0.000 1.293 135 F CB -0.550 38.342 39.000 -0.180 0.000 1.013 135 F HN 0.040 nan 8.300 nan 0.000 0.486 136 M N -0.700 118.956 119.600 0.093 0.000 2.319 136 M HA -0.107 4.303 4.480 -0.117 0.000 0.265 136 M C 1.379 177.738 176.300 0.098 0.000 1.068 136 M CA 1.166 56.542 55.300 0.127 0.000 1.118 136 M CB -1.100 31.624 32.600 0.206 0.000 1.395 136 M HN -0.001 nan 8.290 nan 0.000 0.435 137 D N 0.449 120.878 120.400 0.049 0.000 2.234 137 D HA 0.072 4.642 4.640 -0.117 0.000 0.205 137 D C 1.931 178.219 176.300 -0.019 0.000 0.962 137 D CA 1.000 55.010 54.000 0.017 0.000 0.855 137 D CB 0.083 40.890 40.800 0.012 0.000 0.951 137 D HN 0.281 nan 8.370 nan 0.000 0.500 138 A N 0.080 122.884 122.820 -0.027 0.000 2.016 138 A HA -0.028 4.222 4.320 -0.117 0.000 0.217 138 A C 2.272 179.823 177.584 -0.054 0.000 1.162 138 A CA 0.598 52.595 52.037 -0.066 0.000 0.662 138 A CB -0.261 18.660 19.000 -0.132 0.000 0.812 138 A HN 0.121 nan 8.150 nan 0.000 0.450 139 V N 0.214 120.123 119.914 -0.009 0.000 2.379 139 V HA -0.221 3.828 4.120 -0.117 0.000 0.245 139 V C 2.372 178.463 176.094 -0.005 0.000 1.044 139 V CA 2.141 64.470 62.300 0.049 0.000 1.036 139 V CB -0.612 31.311 31.823 0.168 0.000 0.664 139 V HN 0.525 nan 8.190 nan 0.000 0.453 140 K N -0.402 119.934 120.400 -0.106 0.000 1.991 140 K HA -0.236 4.014 4.320 -0.117 0.000 0.212 140 K C 2.326 178.798 176.600 -0.214 0.000 1.049 140 K CA 1.612 57.684 56.287 -0.359 0.000 0.932 140 K CB -0.384 31.955 32.500 -0.269 0.000 0.717 140 K HN 0.324 nan 8.250 nan 0.000 0.441 141 Q N 0.386 120.115 119.800 -0.118 0.000 2.118 141 Q HA -0.192 4.078 4.340 -0.117 0.000 0.211 141 Q C 2.036 177.999 176.000 -0.061 0.000 0.998 141 Q CA 2.437 58.192 55.803 -0.080 0.000 0.872 141 Q CB -0.231 28.471 28.738 -0.060 0.000 0.925 141 Q HN 0.445 nan 8.270 nan 0.000 0.414 142 S N -1.752 113.919 115.700 -0.048 0.000 2.559 142 S HA 0.237 4.637 4.470 -0.117 0.000 0.226 142 S C 0.250 174.857 174.600 0.010 0.000 1.000 142 S CA -0.110 58.077 58.200 -0.022 0.000 0.948 142 S CB 0.638 63.822 63.200 -0.027 0.000 0.870 142 S HN 0.134 nan 8.310 nan 0.000 0.497 143 K N 1.386 121.798 120.400 0.020 0.000 3.148 143 K HA -0.126 4.124 4.320 -0.117 0.000 0.267 143 K C 0.147 176.831 176.600 0.141 0.000 0.996 143 K CA 0.743 57.099 56.287 0.115 0.000 0.737 143 K CB -2.298 30.269 32.500 0.112 0.000 1.308 143 K HN 0.782 nan 8.250 nan 0.000 0.470 144 A N 0.781 123.667 122.820 0.109 0.000 2.351 144 A HA 0.428 4.677 4.320 -0.117 0.000 0.257 144 A C 0.156 177.807 177.584 0.112 0.000 1.087 144 A CA -0.125 51.960 52.037 0.080 0.000 0.798 144 A CB 0.613 19.627 19.000 0.024 0.000 1.033 144 A HN 0.308 nan 8.150 nan 0.000 0.488 145 Q N 1.723 121.573 119.800 0.082 0.000 2.465 145 Q HA 0.474 4.744 4.340 -0.117 0.000 0.237 145 Q C -1.056 174.915 176.000 -0.048 0.000 1.051 145 Q CA 0.163 55.999 55.803 0.057 0.000 0.874 145 Q CB -0.031 28.775 28.738 0.113 0.000 1.207 145 Q HN 0.606 nan 8.270 nan 0.000 0.508 146 L N 4.630 125.816 121.223 -0.061 0.000 2.416 146 L HA 0.272 4.542 4.340 -0.117 0.000 0.272 146 L C -0.223 176.467 176.870 -0.300 0.000 1.161 146 L CA -0.085 54.676 54.840 -0.132 0.000 0.845 146 L CB 0.367 42.372 42.059 -0.090 0.000 1.119 146 L HN 0.557 nan 8.230 nan 0.000 0.464 147 L N 5.686 126.675 121.223 -0.390 0.000 2.529 147 L HA 0.350 4.620 4.340 -0.117 0.000 0.260 147 L C -2.308 174.290 176.870 -0.452 0.000 0.997 147 L CA -1.760 52.662 54.840 -0.697 0.000 0.885 147 L CB 1.950 43.617 42.059 -0.654 0.000 1.185 147 L HN 0.377 nan 8.230 nan 0.000 0.442 148 P HA 0.055 nan 4.420 nan 0.000 0.271 148 P C 0.352 177.589 177.300 -0.106 0.000 1.216 148 P CA -0.093 62.900 63.100 -0.179 0.000 0.776 148 P CB 2.241 33.914 31.700 -0.045 0.000 0.881 149 V N 0.992 120.877 119.914 -0.047 0.000 3.661 149 V HA 0.043 4.093 4.120 -0.117 0.000 0.271 149 V C 0.881 177.017 176.094 0.070 0.000 1.315 149 V CA 0.398 62.701 62.300 0.005 0.000 1.072 149 V CB -0.868 30.946 31.823 -0.014 0.000 0.830 149 V HN 0.483 nan 8.190 nan 0.000 0.443 150 D N 0.278 120.735 120.400 0.096 0.000 2.458 150 D HA 0.025 4.595 4.640 -0.117 0.000 0.243 150 D C 1.564 177.982 176.300 0.197 0.000 1.146 150 D CA 0.791 54.889 54.000 0.163 0.000 0.877 150 D CB 1.272 42.231 40.800 0.264 0.000 1.176 150 D HN 0.049 nan 8.370 nan 0.000 0.461 151 S N 2.784 118.595 115.700 0.185 0.000 2.390 151 S HA -0.335 4.065 4.470 -0.117 0.000 0.234 151 S C 1.516 176.205 174.600 0.148 0.000 1.063 151 S CA 2.069 60.372 58.200 0.173 0.000 1.108 151 S CB -0.158 63.196 63.200 0.257 0.000 0.975 151 S HN 0.587 nan 8.310 nan 0.000 0.442 152 E N -0.225 120.038 120.200 0.105 0.000 2.028 152 E HA -0.089 4.191 4.350 -0.117 0.000 0.191 152 E C 1.972 178.564 176.600 -0.014 0.000 0.988 152 E CA 1.774 58.182 56.400 0.013 0.000 0.799 152 E CB -0.354 29.270 29.700 -0.126 0.000 0.755 152 E HN 0.749 nan 8.360 nan 0.000 0.447 153 H N -0.105 119.079 119.070 0.191 0.000 2.423 153 H HA -0.023 4.462 4.556 -0.118 0.000 0.297 153 H C 1.830 177.337 175.328 0.298 0.000 1.075 153 H CA 1.268 57.519 56.048 0.338 0.000 1.342 153 H CB -0.127 29.821 29.762 0.310 0.000 1.395 153 H HN 0.134 nan 8.280 nan 0.000 0.530 154 N N 0.704 119.567 118.700 0.272 0.000 2.084 154 N HA -0.177 4.493 4.740 -0.117 0.000 0.190 154 N C 2.046 177.639 175.510 0.138 0.000 1.030 154 N CA 1.227 54.371 53.050 0.156 0.000 0.849 154 N CB -0.052 38.491 38.487 0.093 0.000 1.012 154 N HN 0.397 nan 8.380 nan 0.000 0.423 155 A N 1.559 124.460 122.820 0.135 0.000 1.877 155 A HA -0.088 4.162 4.320 -0.117 0.000 0.216 155 A C 2.309 179.920 177.584 0.046 0.000 1.186 155 A CA 1.067 53.163 52.037 0.100 0.000 0.620 155 A CB -0.715 18.382 19.000 0.161 0.000 0.822 155 A HN 0.372 nan 8.150 nan 0.000 0.443 156 I N -1.818 118.755 120.570 0.006 0.000 2.361 156 I HA -0.212 3.888 4.170 -0.117 0.000 0.251 156 I C 2.320 178.331 176.117 -0.176 0.000 1.133 156 I CA 1.405 62.593 61.300 -0.186 0.000 1.413 156 I CB -0.289 37.444 38.000 -0.445 0.000 1.073 156 I HN 0.496 nan 8.210 nan 0.000 0.424 157 F N 1.723 121.638 119.950 -0.058 0.000 2.074 157 F HA -0.205 4.246 4.527 -0.128 0.000 0.293 157 F C 2.653 178.472 175.800 0.031 0.000 1.116 157 F CA 1.540 59.583 58.000 0.073 0.000 1.212 157 F CB -0.324 38.791 39.000 0.191 0.000 0.998 157 F HN -0.047 nan 8.300 nan 0.000 0.471 158 Q N -0.130 119.816 119.800 0.243 0.000 2.197 158 Q HA -0.192 4.078 4.340 -0.117 0.000 0.207 158 Q C 2.086 178.098 176.000 0.019 0.000 0.984 158 Q CA 1.813 57.686 55.803 0.117 0.000 0.869 158 Q CB -0.391 28.343 28.738 -0.007 0.000 0.906 158 Q HN 0.369 nan 8.270 nan 0.000 0.426 159 S N 0.125 115.819 115.700 -0.010 0.000 2.562 159 S HA 0.105 4.505 4.470 -0.117 0.000 0.221 159 S C 0.803 175.427 174.600 0.039 0.000 0.975 159 S CA 0.063 58.267 58.200 0.006 0.000 0.918 159 S CB 0.140 63.336 63.200 -0.006 0.000 0.772 159 S HN 0.180 nan 8.310 nan 0.000 0.531 160 L N 2.391 123.573 121.223 -0.068 0.000 2.454 160 L HA 0.362 4.632 4.340 -0.117 0.000 0.256 160 L C -1.989 174.897 176.870 0.027 0.000 1.136 160 L CA -2.338 52.475 54.840 -0.046 0.000 0.804 160 L CB 0.166 42.111 42.059 -0.190 0.000 1.181 160 L HN -0.025 nan 8.230 nan 0.000 0.469 161 P HA 0.071 nan 4.420 nan 0.000 0.276 161 P C -0.376 176.944 177.300 0.033 0.000 1.252 161 P CA -0.453 62.700 63.100 0.089 0.000 0.802 161 P CB 0.941 32.730 31.700 0.148 0.000 1.035 162 Q N 1.045 120.885 119.800 0.068 0.000 1.993 162 Q HA -0.099 4.170 4.340 -0.117 0.000 0.202 162 Q C -0.625 175.498 176.000 0.206 0.000 0.984 162 Q CA 2.256 58.142 55.803 0.138 0.000 0.837 162 Q CB -1.705 27.134 28.738 0.169 0.000 0.902 162 Q HN 0.515 nan 8.270 nan 0.000 0.423 163 P HA -0.108 nan 4.420 nan 0.000 0.234 163 P C 0.851 178.214 177.300 0.106 0.000 1.162 163 P CA 1.177 64.365 63.100 0.147 0.000 0.759 163 P CB -0.155 31.598 31.700 0.090 0.000 0.813 164 I N -1.258 119.349 120.570 0.062 0.000 3.939 164 I HA 0.021 4.121 4.170 -0.117 0.000 0.313 164 I C 2.490 178.589 176.117 -0.030 0.000 1.274 164 I CA 0.262 61.567 61.300 0.008 0.000 1.301 164 I CB -0.097 37.899 38.000 -0.007 0.000 1.105 164 I HN -0.108 nan 8.210 nan 0.000 0.427 165 Q N 0.212 119.973 119.800 -0.065 0.000 2.123 165 Q HA -0.126 4.144 4.340 -0.117 0.000 0.199 165 Q C 1.757 177.779 176.000 0.038 0.000 0.966 165 Q CA 1.071 56.759 55.803 -0.193 0.000 0.845 165 Q CB 0.100 28.663 28.738 -0.291 0.000 0.907 165 Q HN 0.574 nan 8.270 nan 0.000 0.439 166 H N -0.380 118.839 119.070 0.248 0.000 2.548 166 H HA 0.120 4.661 4.556 -0.025 0.000 0.268 166 H C 0.277 175.671 175.328 0.111 0.000 0.975 166 H CA 0.587 56.808 56.048 0.289 0.000 1.195 166 H CB 0.499 30.402 29.762 0.236 0.000 1.397 166 H HN 0.136 nan 8.280 nan 0.000 0.572 167 N N 1.061 119.777 118.700 0.027 0.000 2.696 167 N HA 0.101 4.771 4.740 -0.117 0.000 0.308 167 N C -0.554 174.518 175.510 -0.731 0.000 1.915 167 N CA -0.069 52.737 53.050 -0.407 0.000 0.906 167 N CB 1.186 39.541 38.487 -0.221 0.000 1.284 167 N HN 0.180 nan 8.380 nan 0.000 0.488 168 L N 0.380 121.357 121.223 -0.410 0.000 2.562 168 L HA 0.120 4.390 4.340 -0.117 0.000 0.271 168 L C 1.344 178.041 176.870 -0.288 0.000 1.167 168 L CA 0.866 55.574 54.840 -0.220 0.000 0.917 168 L CB 0.162 42.217 42.059 -0.008 0.000 1.187 168 L HN 0.645 nan 8.230 nan 0.000 0.482 169 G N 3.375 112.089 108.800 -0.144 0.000 2.339 169 G HA2 -0.346 3.544 3.960 -0.117 0.000 0.209 169 G HA3 -0.346 3.544 3.960 -0.117 0.000 0.209 169 G C 0.468 175.503 174.900 0.224 0.000 1.015 169 G CA 0.446 45.598 45.100 0.086 0.000 0.635 169 G HN 0.705 nan 8.290 nan 0.000 0.499 170 Y N 0.157 120.516 120.300 0.099 0.000 2.498 170 Y HA 0.745 5.221 4.550 -0.122 0.000 0.259 170 Y C 1.760 177.710 175.900 0.083 0.000 1.086 170 Y CA -0.027 58.126 58.100 0.087 0.000 1.287 170 Y CB -0.050 38.458 38.460 0.081 0.000 1.146 170 Y HN 0.563 nan 8.280 nan 0.000 0.523 171 A N 2.441 125.245 122.820 -0.026 0.000 2.476 171 A HA 0.019 4.269 4.320 -0.117 0.000 0.275 171 A C -0.514 177.097 177.584 0.045 0.000 1.133 171 A CA -0.156 51.890 52.037 0.015 0.000 0.797 171 A CB -0.482 18.501 19.000 -0.028 0.000 1.081 171 A HN 0.395 nan 8.150 nan 0.000 0.510 172 D N 2.916 123.351 120.400 0.057 0.000 2.417 172 D HA 0.181 4.751 4.640 -0.117 0.000 0.250 172 D C 1.072 177.381 176.300 0.016 0.000 1.166 172 D CA -0.071 53.954 54.000 0.042 0.000 0.881 172 D CB 0.419 41.245 40.800 0.043 0.000 1.164 172 D HN 0.413 nan 8.370 nan 0.000 0.467 173 L N 3.085 124.306 121.223 -0.003 0.000 1.932 173 L HA -0.182 4.087 4.340 -0.117 0.000 0.217 173 L C 2.369 179.208 176.870 -0.052 0.000 1.077 173 L CA 1.852 56.666 54.840 -0.044 0.000 0.765 173 L CB -0.863 41.156 42.059 -0.067 0.000 0.888 173 L HN 0.620 nan 8.230 nan 0.000 0.433 174 E N 0.509 120.680 120.200 -0.047 0.000 2.114 174 E HA -0.355 3.925 4.350 -0.117 0.000 0.199 174 E C 2.048 178.639 176.600 -0.015 0.000 1.008 174 E CA 2.075 58.451 56.400 -0.039 0.000 0.810 174 E CB -0.334 29.348 29.700 -0.031 0.000 0.739 174 E HN 0.402 nan 8.360 nan 0.000 0.456 175 Q N 0.398 120.197 119.800 -0.001 0.000 2.297 175 Q HA 0.003 4.272 4.340 -0.117 0.000 0.204 175 Q C 0.842 176.854 176.000 0.020 0.000 0.962 175 Q CA 1.629 57.439 55.803 0.013 0.000 0.879 175 Q CB -0.138 28.612 28.738 0.021 0.000 0.947 175 Q HN 0.506 nan 8.270 nan 0.000 0.462 176 N N -1.419 117.292 118.700 0.017 0.000 2.276 176 N HA 0.196 4.866 4.740 -0.117 0.000 0.212 176 N C -0.025 175.519 175.510 0.056 0.000 1.127 176 N CA 0.394 53.466 53.050 0.036 0.000 0.834 176 N CB 0.489 38.997 38.487 0.036 0.000 1.014 176 N HN 0.382 nan 8.380 nan 0.000 0.491 177 G N -0.253 108.567 108.800 0.034 0.000 2.175 177 G HA2 -0.240 3.650 3.960 -0.117 0.000 0.244 177 G HA3 -0.240 3.650 3.960 -0.117 0.000 0.244 177 G C -0.039 174.851 174.900 -0.016 0.000 0.982 177 G CA -0.108 45.031 45.100 0.066 0.000 0.641 177 G HN 0.148 nan 8.290 nan 0.000 0.527 178 V N 1.061 120.872 119.914 -0.170 0.000 2.461 178 V HA 0.365 4.414 4.120 -0.117 0.000 0.275 178 V C 1.676 177.627 176.094 -0.238 0.000 1.047 178 V CA 0.115 62.173 62.300 -0.403 0.000 0.955 178 V CB 1.577 33.151 31.823 -0.415 0.000 0.988 178 V HN 0.096 nan 8.190 nan 0.000 0.471 179 V N 3.499 123.269 119.914 -0.240 0.000 2.599 179 V HA 0.089 4.139 4.120 -0.117 0.000 0.245 179 V C 0.831 176.844 176.094 -0.135 0.000 1.046 179 V CA 1.527 63.745 62.300 -0.136 0.000 1.065 179 V CB 0.368 32.135 31.823 -0.093 0.000 0.703 179 V HN 1.046 nan 8.190 nan 0.000 0.464 180 S N -1.677 113.915 115.700 -0.180 0.000 2.656 180 S HA 0.521 4.921 4.470 -0.117 0.000 0.265 180 S C -1.399 173.084 174.600 -0.195 0.000 1.110 180 S CA -0.804 57.304 58.200 -0.154 0.000 0.821 180 S CB 1.330 64.470 63.200 -0.100 0.000 1.099 180 S HN 0.021 nan 8.310 nan 0.000 0.471 181 I N 1.306 121.774 120.570 -0.170 0.000 2.406 181 I HA 0.389 4.489 4.170 -0.117 0.000 0.290 181 I C -1.271 174.768 176.117 -0.129 0.000 0.999 181 I CA -0.931 60.249 61.300 -0.200 0.000 1.124 181 I CB 1.656 39.504 38.000 -0.254 0.000 1.289 181 I HN 0.457 nan 8.210 nan 0.000 0.441 182 L N 7.270 128.418 121.223 -0.125 0.000 2.288 182 L HA 0.299 4.569 4.340 -0.117 0.000 0.283 182 L C -0.370 176.466 176.870 -0.057 0.000 1.072 182 L CA -0.292 54.503 54.840 -0.074 0.000 0.862 182 L CB 0.683 42.694 42.059 -0.079 0.000 1.245 182 L HN 0.394 nan 8.230 nan 0.000 0.432 183 L N 4.448 125.656 121.223 -0.026 0.000 2.283 183 L HA 0.475 4.745 4.340 -0.117 0.000 0.287 183 L C 0.595 177.473 176.870 0.013 0.000 1.073 183 L CA 0.273 55.102 54.840 -0.017 0.000 0.822 183 L CB 0.614 42.686 42.059 0.022 0.000 1.186 183 L HN 0.738 nan 8.230 nan 0.000 0.436 184 T N 1.646 116.218 114.554 0.030 0.000 2.945 184 T HA 0.950 5.230 4.350 -0.117 0.000 0.286 184 T C -0.023 174.711 174.700 0.055 0.000 1.025 184 T CA -0.369 61.780 62.100 0.082 0.000 1.039 184 T CB 1.821 70.787 68.868 0.164 0.000 1.068 184 T HN 0.901 nan 8.240 nan 0.000 0.497 185 G N -0.039 108.789 108.800 0.047 0.000 2.755 185 G HA2 0.444 4.334 3.960 -0.117 0.000 0.297 185 G HA3 0.444 4.334 3.960 -0.117 0.000 0.297 185 G C 0.582 175.452 174.900 -0.050 0.000 1.441 185 G CA -0.092 44.992 45.100 -0.027 0.000 0.964 185 G HN 1.066 nan 8.290 nan 0.000 0.540 186 S N 0.609 116.265 115.700 -0.075 0.000 2.381 186 S HA 0.089 4.488 4.470 -0.117 0.000 0.230 186 S C 2.062 176.599 174.600 -0.105 0.000 1.052 186 S CA 2.212 60.352 58.200 -0.099 0.000 1.068 186 S CB -0.369 62.771 63.200 -0.099 0.000 0.918 186 S HN 2.786 nan 8.310 nan 0.000 0.448 187 G N -0.116 108.599 108.800 -0.141 0.000 2.192 187 G HA2 0.373 4.263 3.960 -0.117 0.000 0.193 187 G HA3 0.373 4.263 3.960 -0.117 0.000 0.193 187 G C 1.190 176.095 174.900 0.008 0.000 0.999 187 G CA 0.270 45.273 45.100 -0.162 0.000 0.659 187 G HN 2.035 nan 8.290 nan 0.000 0.503 188 G N -0.290 108.482 108.800 -0.047 0.000 2.758 188 G HA2 0.221 4.111 3.960 -0.117 0.000 0.686 188 G HA3 0.221 4.111 3.960 -0.117 0.000 0.686 188 G C -0.863 173.941 174.900 -0.160 0.000 1.389 188 G CA 0.221 45.279 45.100 -0.071 0.000 0.845 188 G HN 0.776 nan 8.290 nan 0.000 0.572 189 P HA 0.100 nan 4.420 nan 0.000 0.237 189 P C 0.744 177.833 177.300 -0.352 0.000 1.178 189 P CA 0.962 63.784 63.100 -0.462 0.000 0.766 189 P CB -0.033 31.282 31.700 -0.642 0.000 0.876 190 F N -0.333 119.575 119.950 -0.070 0.000 2.850 190 F HA 0.391 4.848 4.527 -0.116 0.000 0.306 190 F C 2.195 177.949 175.800 -0.077 0.000 1.162 190 F CA -0.884 57.045 58.000 -0.119 0.000 1.327 190 F CB 0.052 38.918 39.000 -0.225 0.000 0.953 190 F HN -0.231 nan 8.300 nan 0.000 0.507 191 R N 1.388 121.955 120.500 0.112 0.000 2.148 191 R HA -0.066 4.203 4.340 -0.117 0.000 0.223 191 R C 0.728 177.065 176.300 0.063 0.000 1.088 191 R CA 1.467 57.649 56.100 0.135 0.000 0.985 191 R CB 0.129 30.523 30.300 0.157 0.000 0.880 191 R HN 0.400 nan 8.270 nan 0.000 0.451 192 E N -0.124 120.103 120.200 0.045 0.000 2.603 192 E HA 0.103 4.383 4.350 -0.117 0.000 0.211 192 E C -0.791 175.815 176.600 0.010 0.000 0.995 192 E CA -0.187 56.226 56.400 0.022 0.000 0.990 192 E CB 1.314 31.024 29.700 0.015 0.000 1.036 192 E HN 0.085 nan 8.360 nan 0.000 0.475 193 T N 4.193 118.757 114.554 0.016 0.000 2.814 193 T HA 0.130 4.410 4.350 -0.117 0.000 0.297 193 T C -2.194 172.482 174.700 -0.039 0.000 0.956 193 T CA -1.263 60.828 62.100 -0.015 0.000 1.123 193 T CB 0.690 69.536 68.868 -0.036 0.000 0.902 193 T HN 0.041 nan 8.240 nan 0.000 0.528 194 P HA 0.036 nan 4.420 nan 0.000 0.266 194 P C 1.173 178.442 177.300 -0.051 0.000 1.193 194 P CA -0.158 62.919 63.100 -0.038 0.000 0.770 194 P CB 0.742 32.422 31.700 -0.033 0.000 0.836 195 L N 0.947 122.143 121.223 -0.044 0.000 2.021 195 L HA -0.181 4.089 4.340 -0.117 0.000 0.215 195 L C 1.764 178.607 176.870 -0.044 0.000 1.074 195 L CA 1.712 56.523 54.840 -0.048 0.000 0.760 195 L CB -0.452 41.585 42.059 -0.037 0.000 0.889 195 L HN 0.448 nan 8.230 nan 0.000 0.433 196 R N 0.434 120.912 120.500 -0.037 0.000 2.891 196 R HA 0.025 4.295 4.340 -0.117 0.000 0.248 196 R C -0.502 175.769 176.300 -0.047 0.000 1.439 196 R CA 0.423 56.502 56.100 -0.035 0.000 1.288 196 R CB -0.171 30.114 30.300 -0.026 0.000 1.212 196 R HN 0.127 nan 8.270 nan 0.000 0.605 197 D N 1.524 121.885 120.400 -0.065 0.000 2.285 197 D HA -0.028 4.542 4.640 -0.117 0.000 0.628 197 D C 0.849 177.057 176.300 -0.153 0.000 0.853 197 D CA 0.100 54.042 54.000 -0.096 0.000 1.175 197 D CB -0.122 40.618 40.800 -0.100 0.000 1.489 197 D HN 0.371 nan 8.370 nan 0.000 0.376 198 L N 0.678 121.829 121.223 -0.119 0.000 2.156 198 L HA 0.134 4.403 4.340 -0.117 0.000 0.208 198 L C 2.479 179.358 176.870 0.015 0.000 1.095 198 L CA 1.345 56.114 54.840 -0.117 0.000 0.770 198 L CB -0.217 41.863 42.059 0.035 0.000 0.914 198 L HN 0.011 nan 8.230 nan 0.000 0.439 199 A N -0.109 122.719 122.820 0.013 0.000 2.019 199 A HA -0.182 4.067 4.320 -0.117 0.000 0.219 199 A C 2.170 179.777 177.584 0.038 0.000 1.164 199 A CA 1.998 54.058 52.037 0.039 0.000 0.644 199 A CB -0.741 18.265 19.000 0.010 0.000 0.805 199 A HN 0.463 nan 8.150 nan 0.000 0.449 200 T N -3.019 111.524 114.554 -0.019 0.000 3.244 200 T HA 0.407 4.687 4.350 -0.117 0.000 0.254 200 T C 0.327 174.992 174.700 -0.060 0.000 1.024 200 T CA -0.402 61.684 62.100 -0.023 0.000 0.920 200 T CB -0.500 68.343 68.868 -0.043 0.000 1.042 200 T HN 0.068 nan 8.240 nan 0.000 0.572 201 M N 3.509 123.055 119.600 -0.090 0.000 2.211 201 M HA 0.350 4.759 4.480 -0.117 0.000 0.356 201 M C 0.765 177.123 176.300 0.098 0.000 1.216 201 M CA -0.345 54.827 55.300 -0.214 0.000 1.134 201 M CB 0.936 33.059 32.600 -0.795 0.000 1.564 201 M HN 0.471 nan 8.290 nan 0.000 0.463 202 T N 0.278 114.873 114.554 0.069 0.000 2.912 202 T HA 0.532 4.812 4.350 -0.117 0.000 0.280 202 T C -2.192 172.621 174.700 0.189 0.000 0.989 202 T CA -1.712 60.451 62.100 0.105 0.000 0.995 202 T CB 1.578 70.463 68.868 0.028 0.000 1.077 202 T HN 0.357 nan 8.240 nan 0.000 0.531 203 P HA 0.087 nan 4.420 nan 0.000 0.225 203 P C 0.849 178.206 177.300 0.095 0.000 1.156 203 P CA 0.536 63.577 63.100 -0.098 0.000 0.787 203 P CB 0.127 31.596 31.700 -0.384 0.000 0.802 204 D N -1.014 119.438 120.400 0.087 0.000 2.323 204 D HA -0.053 4.517 4.640 -0.117 0.000 0.209 204 D C 1.755 178.192 176.300 0.229 0.000 0.973 204 D CA 0.804 54.877 54.000 0.121 0.000 0.874 204 D CB 0.017 40.858 40.800 0.069 0.000 0.930 204 D HN 0.321 nan 8.370 nan 0.000 0.521 205 Q N -0.149 119.804 119.800 0.255 0.000 2.311 205 Q HA 0.126 4.395 4.340 -0.117 0.000 0.203 205 Q C 0.517 176.784 176.000 0.445 0.000 0.954 205 Q CA 0.492 56.466 55.803 0.286 0.000 0.885 205 Q CB 0.622 29.525 28.738 0.274 0.000 0.963 205 Q HN 0.021 nan 8.270 nan 0.000 0.471 206 A N 0.361 123.537 122.820 0.594 0.000 2.893 206 A HA 0.467 4.716 4.320 -0.117 0.000 0.333 206 A C -1.136 176.591 177.584 0.238 0.000 1.152 206 A CA -0.389 51.942 52.037 0.489 0.000 0.782 206 A CB 0.481 19.676 19.000 0.324 0.000 1.108 206 A HN 0.232 nan 8.150 nan 0.000 0.469 207 C N 2.102 121.241 119.300 -0.268 0.000 3.226 207 C HA 0.543 4.933 4.460 -0.117 0.000 0.365 207 C C 0.414 175.031 174.990 -0.621 0.000 1.027 207 C CA -0.484 58.325 59.018 -0.349 0.000 1.319 207 C CB -0.840 26.845 27.740 -0.092 0.000 1.718 207 C HN 1.051 nan 8.230 nan 0.000 0.554 208 R N 2.421 122.628 120.500 -0.490 0.000 3.305 208 R HA -0.115 4.155 4.340 -0.117 0.000 0.268 208 R C -0.638 175.481 176.300 -0.301 0.000 1.087 208 R CA 0.540 56.456 56.100 -0.307 0.000 0.725 208 R CB -1.773 28.424 30.300 -0.171 0.000 1.233 208 R HN 0.814 nan 8.270 nan 0.000 0.416 209 H N 1.593 120.643 119.070 -0.032 0.000 2.668 209 H HA 0.180 4.666 4.556 -0.117 0.000 0.303 209 H C -1.480 173.835 175.328 -0.021 0.000 1.074 209 H CA -1.975 54.052 56.048 -0.035 0.000 1.406 209 H CB 0.398 30.117 29.762 -0.072 0.000 1.442 209 H HN 0.105 nan 8.280 nan 0.000 0.482 210 P HA -0.320 nan 4.420 nan 0.000 0.278 210 P C 0.112 177.460 177.300 0.080 0.000 1.259 210 P CA 0.361 63.507 63.100 0.078 0.000 0.843 210 P CB 0.543 32.279 31.700 0.060 0.000 0.821 211 N N -1.245 117.510 118.700 0.091 0.000 2.753 211 N HA -0.187 4.483 4.740 -0.117 0.000 0.252 211 N C -0.117 175.543 175.510 0.250 0.000 1.071 211 N CA 1.356 54.472 53.050 0.111 0.000 0.690 211 N CB -1.792 36.726 38.487 0.052 0.000 0.906 211 N HN 0.915 nan 8.380 nan 0.000 0.552 212 W N -0.779 120.508 121.300 -0.022 0.000 4.152 212 W HA -0.262 4.327 4.660 -0.118 0.000 0.394 212 W C -0.884 175.613 176.519 -0.037 0.000 1.534 212 W CA 0.563 57.891 57.345 -0.029 0.000 0.784 212 W CB -1.375 28.066 29.460 -0.031 0.000 2.714 212 W HN 0.387 nan 8.180 nan 0.000 1.223 213 S N 2.850 118.688 115.700 0.229 0.000 2.584 213 S HA 0.622 5.022 4.470 -0.117 0.000 0.282 213 S C -0.836 173.771 174.600 0.011 0.000 1.138 213 S CA -0.295 57.899 58.200 -0.009 0.000 0.987 213 S CB 1.082 64.255 63.200 -0.044 0.000 1.137 213 S HN 0.397 nan 8.310 nan 0.000 0.457 214 M N 4.795 124.381 119.600 -0.024 0.000 2.450 214 M HA 0.464 4.874 4.480 -0.117 0.000 0.194 214 M C -0.838 175.441 176.300 -0.036 0.000 1.021 214 M CA 0.142 55.430 55.300 -0.020 0.000 0.915 214 M CB 0.894 33.517 32.600 0.037 0.000 2.919 214 M HN 0.846 nan 8.290 nan 0.000 0.374 215 G N 1.731 110.493 108.800 -0.064 0.000 2.682 215 G HA2 0.310 4.200 3.960 -0.117 0.000 0.300 215 G HA3 0.310 4.200 3.960 -0.117 0.000 0.300 215 G C -0.089 174.784 174.900 -0.045 0.000 1.396 215 G CA -0.791 44.280 45.100 -0.048 0.000 1.104 215 G HN 0.694 nan 8.290 nan 0.000 0.587 216 R N 0.933 121.417 120.500 -0.027 0.000 2.143 216 R HA -0.169 4.101 4.340 -0.117 0.000 0.239 216 R C 2.114 178.432 176.300 0.030 0.000 1.126 216 R CA 1.652 57.749 56.100 -0.004 0.000 0.927 216 R CB -0.121 30.181 30.300 0.004 0.000 0.860 216 R HN 0.382 nan 8.270 nan 0.000 0.433 217 K N 0.779 121.196 120.400 0.028 0.000 2.062 217 K HA -0.055 4.195 4.320 -0.117 0.000 0.205 217 K C 2.240 178.862 176.600 0.036 0.000 1.051 217 K CA 1.302 57.619 56.287 0.049 0.000 0.941 217 K CB -0.160 32.360 32.500 0.034 0.000 0.719 217 K HN 0.397 nan 8.250 nan 0.000 0.440 218 I N -1.633 118.935 120.570 -0.004 0.000 3.001 218 I HA -0.036 4.064 4.170 -0.117 0.000 0.268 218 I C 2.194 178.292 176.117 -0.033 0.000 1.267 218 I CA 0.721 62.004 61.300 -0.028 0.000 1.472 218 I CB -0.166 37.791 38.000 -0.073 0.000 1.089 218 I HN -0.139 nan 8.210 nan 0.000 0.468 219 S N 1.285 116.972 115.700 -0.021 0.000 2.402 219 S HA -0.037 4.363 4.470 -0.117 0.000 0.229 219 S C 1.903 176.525 174.600 0.036 0.000 1.021 219 S CA 1.224 59.406 58.200 -0.031 0.000 0.974 219 S CB -0.176 62.984 63.200 -0.066 0.000 0.800 219 S HN 0.403 nan 8.310 nan 0.000 0.484 220 V N 1.537 121.517 119.914 0.111 0.000 2.871 220 V HA -0.013 4.037 4.120 -0.117 0.000 0.256 220 V C 1.596 177.772 176.094 0.137 0.000 1.082 220 V CA 1.304 63.726 62.300 0.203 0.000 1.105 220 V CB -0.425 31.557 31.823 0.264 0.000 0.713 220 V HN 0.369 nan 8.190 nan 0.000 0.473 221 D N -0.691 119.747 120.400 0.063 0.000 2.333 221 D HA -0.018 4.552 4.640 -0.117 0.000 0.208 221 D C 2.293 178.598 176.300 0.009 0.000 0.984 221 D CA 1.137 55.154 54.000 0.028 0.000 0.873 221 D CB 0.308 41.109 40.800 0.002 0.000 0.935 221 D HN 0.390 nan 8.370 nan 0.000 0.521 222 S N 0.166 115.860 115.700 -0.009 0.000 2.371 222 S HA 0.011 4.411 4.470 -0.117 0.000 0.221 222 S C 2.061 176.663 174.600 0.004 0.000 1.036 222 S CA 1.038 59.207 58.200 -0.051 0.000 0.965 222 S CB -0.006 63.140 63.200 -0.090 0.000 0.845 222 S HN 0.169 nan 8.310 nan 0.000 0.475 223 A N 0.822 123.658 122.820 0.027 0.000 1.933 223 A HA -0.082 4.168 4.320 -0.117 0.000 0.218 223 A C 2.363 180.192 177.584 0.408 0.000 1.175 223 A CA 2.387 54.461 52.037 0.062 0.000 0.628 223 A CB -1.326 17.628 19.000 -0.076 0.000 0.814 223 A HN 0.759 nan 8.150 nan 0.000 0.444 224 T N -5.623 109.151 114.554 0.367 0.000 3.037 224 T HA 0.313 4.592 4.350 -0.117 0.000 0.251 224 T C 0.821 175.660 174.700 0.231 0.000 1.079 224 T CA 0.704 62.981 62.100 0.295 0.000 1.067 224 T CB -0.232 68.652 68.868 0.026 0.000 0.948 224 T HN 0.406 nan 8.240 nan 0.000 0.496 225 M N -0.703 118.968 119.600 0.118 0.000 2.818 225 M HA -0.184 4.226 4.480 -0.117 0.000 0.204 225 M C 0.930 177.211 176.300 -0.031 0.000 0.552 225 M CA 0.525 55.801 55.300 -0.039 0.000 0.687 225 M CB -1.220 31.233 32.600 -0.245 0.000 2.512 225 M HN 0.418 nan 8.290 nan 0.000 0.563 226 M N 0.095 119.696 119.600 0.002 0.000 2.394 226 M HA -0.010 4.399 4.480 -0.117 0.000 0.264 226 M C 1.071 177.373 176.300 0.003 0.000 1.073 226 M CA 2.372 57.672 55.300 0.000 0.000 1.111 226 M CB -0.222 32.377 32.600 -0.002 0.000 1.401 226 M HN 0.420 nan 8.290 nan 0.000 0.448 227 N N 0.126 118.819 118.700 -0.012 0.000 2.109 227 N HA -0.157 4.513 4.740 -0.117 0.000 0.188 227 N C 1.635 177.141 175.510 -0.007 0.000 1.034 227 N CA 1.598 54.638 53.050 -0.016 0.000 0.846 227 N CB -0.096 38.360 38.487 -0.051 0.000 1.010 227 N HN 0.259 nan 8.380 nan 0.000 0.425 228 K N -0.056 120.319 120.400 -0.042 0.000 2.009 228 K HA 0.004 4.254 4.320 -0.117 0.000 0.210 228 K C 1.983 178.604 176.600 0.035 0.000 1.049 228 K CA 1.791 58.059 56.287 -0.031 0.000 0.929 228 K CB -1.139 31.299 32.500 -0.104 0.000 0.714 228 K HN 0.286 nan 8.250 nan 0.000 0.440 229 G N 0.696 109.501 108.800 0.009 0.000 2.503 229 G HA2 -0.268 3.622 3.960 -0.117 0.000 0.221 229 G HA3 -0.268 3.622 3.960 -0.117 0.000 0.221 229 G C 1.456 176.453 174.900 0.163 0.000 1.131 229 G CA 1.290 46.425 45.100 0.058 0.000 0.756 229 G HN 0.315 nan 8.290 nan 0.000 0.572 230 L N -0.275 121.023 121.223 0.125 0.000 2.291 230 L HA 0.045 4.315 4.340 -0.117 0.000 0.214 230 L C 2.681 179.667 176.870 0.193 0.000 1.120 230 L CA 0.746 55.675 54.840 0.149 0.000 0.799 230 L CB -0.176 41.934 42.059 0.086 0.000 0.925 230 L HN 0.295 nan 8.230 nan 0.000 0.446 231 E N -1.174 119.146 120.200 0.200 0.000 2.371 231 E HA -0.184 4.096 4.350 -0.117 0.000 0.194 231 E C 1.697 178.483 176.600 0.310 0.000 1.012 231 E CA 0.393 56.967 56.400 0.289 0.000 0.860 231 E CB 0.140 29.975 29.700 0.226 0.000 0.811 231 E HN 0.438 nan 8.360 nan 0.000 0.502 232 Y N 0.899 121.270 120.300 0.117 0.000 2.263 232 Y HA -0.107 4.374 4.550 -0.115 0.000 0.292 232 Y C 1.765 177.697 175.900 0.054 0.000 1.130 232 Y CA 1.131 59.264 58.100 0.056 0.000 1.179 232 Y CB 0.082 38.551 38.460 0.015 0.000 0.998 232 Y HN -0.060 nan 8.280 nan 0.000 0.532 233 I N 0.224 120.963 120.570 0.283 0.000 2.202 233 I HA -0.268 3.832 4.170 -0.117 0.000 0.242 233 I C 2.113 178.473 176.117 0.405 0.000 1.091 233 I CA 1.760 63.312 61.300 0.420 0.000 1.368 233 I CB -0.338 37.964 38.000 0.505 0.000 1.058 233 I HN 0.277 nan 8.210 nan 0.000 0.410 234 E N 1.166 121.538 120.200 0.288 0.000 2.072 234 E HA -0.197 4.083 4.350 -0.117 0.000 0.191 234 E C 2.341 179.023 176.600 0.136 0.000 0.985 234 E CA 1.228 57.741 56.400 0.189 0.000 0.801 234 E CB -0.273 29.389 29.700 -0.062 0.000 0.750 234 E HN 0.498 nan 8.360 nan 0.000 0.452 235 A N 2.235 125.198 122.820 0.237 0.000 1.859 235 A HA -0.251 3.999 4.320 -0.117 0.000 0.217 235 A C 2.156 179.768 177.584 0.045 0.000 1.198 235 A CA 1.484 53.686 52.037 0.276 0.000 0.629 235 A CB -0.507 18.662 19.000 0.282 0.000 0.830 235 A HN 0.048 nan 8.150 nan 0.000 0.446 236 R N -1.438 118.916 120.500 -0.244 0.000 2.113 236 R HA -0.240 4.030 4.340 -0.117 0.000 0.244 236 R C 2.062 178.213 176.300 -0.248 0.000 1.142 236 R CA 2.019 57.824 56.100 -0.492 0.000 0.953 236 R CB -0.682 28.847 30.300 -1.285 0.000 0.860 236 R HN 0.811 nan 8.270 nan 0.000 0.438 237 W N 0.250 121.570 121.300 0.033 0.000 2.408 237 W HA -0.137 4.451 4.660 -0.120 0.000 0.311 237 W C 2.192 178.662 176.519 -0.081 0.000 1.190 237 W CA -0.147 57.230 57.345 0.054 0.000 1.321 237 W CB -0.686 28.813 29.460 0.064 0.000 1.143 237 W HN 0.044 nan 8.180 nan 0.000 0.501 238 L N -0.446 120.765 121.223 -0.020 0.000 2.012 238 L HA -0.180 4.090 4.340 -0.117 0.000 0.210 238 L C 1.694 178.268 176.870 -0.494 0.000 1.073 238 L CA 1.934 56.540 54.840 -0.390 0.000 0.748 238 L CB -1.233 40.330 42.059 -0.825 0.000 0.891 238 L HN -0.003 nan 8.230 nan 0.000 0.431 239 F N -1.245 118.753 119.950 0.081 0.000 2.727 239 F HA 0.199 4.653 4.527 -0.121 0.000 0.302 239 F C 0.908 176.703 175.800 -0.008 0.000 1.097 239 F CA 0.070 58.085 58.000 0.025 0.000 1.330 239 F CB -0.397 38.600 39.000 -0.005 0.000 1.084 239 F HN 0.210 nan 8.300 nan 0.000 0.578 240 N N 1.164 119.918 118.700 0.091 0.000 2.663 240 N HA -0.173 4.497 4.740 -0.117 0.000 0.263 240 N C -0.893 174.616 175.510 -0.000 0.000 1.109 240 N CA 0.581 53.659 53.050 0.047 0.000 0.701 240 N CB -0.814 37.725 38.487 0.085 0.000 0.879 240 N HN 0.386 nan 8.380 nan 0.000 0.550 241 A N 0.751 123.523 122.820 -0.080 0.000 2.380 241 A HA 0.815 5.065 4.320 -0.117 0.000 0.315 241 A C 0.134 177.585 177.584 -0.221 0.000 1.101 241 A CA 0.032 51.993 52.037 -0.127 0.000 0.771 241 A CB 1.325 20.251 19.000 -0.122 0.000 1.287 241 A HN 0.936 nan 8.150 nan 0.000 0.436 242 S N 0.469 116.067 115.700 -0.169 0.000 2.608 242 S HA 0.579 4.979 4.470 -0.117 0.000 0.291 242 S C 1.073 175.581 174.600 -0.154 0.000 1.146 242 S CA -0.037 58.066 58.200 -0.161 0.000 1.043 242 S CB 1.545 64.693 63.200 -0.086 0.000 1.037 242 S HN 1.883 nan 8.310 nan 0.000 0.520 243 A N 1.864 124.613 122.820 -0.119 0.000 2.148 243 A HA -0.129 4.121 4.320 -0.117 0.000 0.222 243 A C 2.213 179.811 177.584 0.023 0.000 1.161 243 A CA 2.086 54.129 52.037 0.010 0.000 0.662 243 A CB -1.424 17.623 19.000 0.079 0.000 0.799 243 A HN 1.243 nan 8.150 nan 0.000 0.466 244 S N -0.919 114.768 115.700 -0.022 0.000 2.406 244 S HA -0.088 4.312 4.470 -0.117 0.000 0.224 244 S C 1.508 176.088 174.600 -0.034 0.000 1.030 244 S CA 0.762 58.949 58.200 -0.021 0.000 0.958 244 S CB -0.372 62.811 63.200 -0.027 0.000 0.811 244 S HN 0.696 nan 8.310 nan 0.000 0.489 245 Q N 0.434 120.199 119.800 -0.060 0.000 2.329 245 Q HA 0.325 4.594 4.340 -0.117 0.000 0.208 245 Q C -0.581 175.368 176.000 -0.086 0.000 0.934 245 Q CA 0.162 55.917 55.803 -0.080 0.000 0.951 245 Q CB -0.040 28.642 28.738 -0.093 0.000 1.017 245 Q HN 0.439 nan 8.270 nan 0.000 0.490 246 M N 0.706 120.280 119.600 -0.044 0.000 2.464 246 M HA 0.411 4.821 4.480 -0.117 0.000 0.308 246 M C -1.018 175.330 176.300 0.080 0.000 1.127 246 M CA -0.300 55.002 55.300 0.004 0.000 0.913 246 M CB 2.196 34.806 32.600 0.017 0.000 1.689 246 M HN -0.013 nan 8.290 nan 0.000 0.445 247 E N 1.459 121.703 120.200 0.073 0.000 2.308 247 E HA 0.588 4.868 4.350 -0.117 0.000 0.275 247 E C -1.450 175.196 176.600 0.077 0.000 0.890 247 E CA -0.767 55.673 56.400 0.065 0.000 0.754 247 E CB 3.087 32.794 29.700 0.012 0.000 1.207 247 E HN 0.335 nan 8.360 nan 0.000 0.426 248 V N 3.737 123.697 119.914 0.077 0.000 2.384 248 V HA 0.444 4.494 4.120 -0.117 0.000 0.287 248 V C -0.349 175.765 176.094 0.032 0.000 1.020 248 V CA -0.682 61.645 62.300 0.045 0.000 0.850 248 V CB 1.401 33.227 31.823 0.005 0.000 0.987 248 V HN 0.556 nan 8.190 nan 0.000 0.436 249 L N 5.151 126.396 121.223 0.037 0.000 2.362 249 L HA 0.617 4.886 4.340 -0.117 0.000 0.271 249 L C -0.904 176.017 176.870 0.084 0.000 1.002 249 L CA -0.754 54.134 54.840 0.079 0.000 0.818 249 L CB 2.009 44.137 42.059 0.115 0.000 1.298 249 L HN 0.460 nan 8.230 nan 0.000 0.420 250 I N 3.967 124.588 120.570 0.086 0.000 2.352 250 I HA 0.199 4.299 4.170 -0.117 0.000 0.290 250 I C -0.139 176.069 176.117 0.151 0.000 1.036 250 I CA -0.061 61.266 61.300 0.046 0.000 1.336 250 I CB 0.709 38.710 38.000 0.001 0.000 1.407 250 I HN 0.564 nan 8.210 nan 0.000 0.497 251 H N 8.449 127.524 119.070 0.009 0.000 2.917 251 H HA 0.264 4.750 4.556 -0.117 0.000 0.279 251 H C -2.288 172.996 175.328 -0.073 0.000 1.211 251 H CA -1.618 54.389 56.048 -0.067 0.000 1.534 251 H CB 2.118 31.925 29.762 0.075 0.000 1.581 251 H HN 0.252 nan 8.280 nan 0.000 0.510 252 P HA -0.195 nan 4.420 nan 0.000 0.216 252 P C 1.008 178.098 177.300 -0.349 0.000 1.154 252 P CA 1.353 64.280 63.100 -0.288 0.000 0.865 252 P CB 0.414 31.988 31.700 -0.209 0.000 0.789 253 Q N -1.387 118.055 119.800 -0.595 0.000 2.435 253 Q HA 0.097 4.367 4.340 -0.117 0.000 0.207 253 Q C 0.729 176.609 176.000 -0.198 0.000 0.956 253 Q CA 0.497 56.082 55.803 -0.363 0.000 0.917 253 Q CB -0.764 27.802 28.738 -0.287 0.000 0.997 253 Q HN 0.002 nan 8.270 nan 0.000 0.497 254 S N -0.908 114.635 115.700 -0.262 0.000 3.614 254 S HA -0.154 4.246 4.470 -0.117 0.000 0.360 254 S C 0.845 175.695 174.600 0.418 0.000 1.023 254 S CA 0.489 58.839 58.200 0.250 0.000 1.114 254 S CB -1.666 61.722 63.200 0.313 0.000 0.907 254 S HN 0.277 nan 8.310 nan 0.000 0.470 255 V N -0.197 120.012 119.914 0.492 0.000 2.374 255 V HA 0.133 4.183 4.120 -0.117 0.000 0.241 255 V C 1.226 177.429 176.094 0.182 0.000 1.034 255 V CA 1.034 63.492 62.300 0.263 0.000 1.037 255 V CB -0.103 31.837 31.823 0.196 0.000 0.682 255 V HN 0.629 nan 8.190 nan 0.000 0.463 256 I N 1.044 121.756 120.570 0.237 0.000 2.505 256 I HA 0.050 4.150 4.170 -0.117 0.000 0.287 256 I C 1.373 177.661 176.117 0.284 0.000 1.104 256 I CA -0.006 61.332 61.300 0.064 0.000 1.387 256 I CB 0.607 38.526 38.000 -0.135 0.000 1.404 256 I HN 0.302 nan 8.210 nan 0.000 0.528 257 H N 3.360 122.508 119.070 0.129 0.000 2.502 257 H HA 0.236 4.721 4.556 -0.118 0.000 0.283 257 H C 0.336 175.723 175.328 0.097 0.000 1.015 257 H CA -0.030 56.113 56.048 0.159 0.000 1.298 257 H CB 0.358 30.207 29.762 0.145 0.000 1.411 257 H HN 0.586 nan 8.280 nan 0.000 0.556 258 S N -1.464 114.332 115.700 0.160 0.000 2.758 258 S HA 0.283 4.683 4.470 -0.117 0.000 0.278 258 S C -1.091 173.508 174.600 -0.003 0.000 0.905 258 S CA -0.772 57.459 58.200 0.053 0.000 0.960 258 S CB 0.462 63.667 63.200 0.009 0.000 1.211 258 S HN 0.108 nan 8.310 nan 0.000 0.462 259 M N 1.236 120.806 119.600 -0.050 0.000 2.775 259 M HA 0.797 5.206 4.480 -0.117 0.000 0.296 259 M C -1.308 174.926 176.300 -0.111 0.000 1.248 259 M CA -0.930 54.329 55.300 -0.069 0.000 0.800 259 M CB 1.941 34.494 32.600 -0.078 0.000 1.765 259 M HN 0.335 nan 8.290 nan 0.000 0.472 260 V N 0.999 120.864 119.914 -0.083 0.000 2.524 260 V HA 0.439 4.489 4.120 -0.117 0.000 0.297 260 V C -0.728 175.308 176.094 -0.096 0.000 1.035 260 V CA -0.647 61.563 62.300 -0.151 0.000 0.867 260 V CB 1.881 33.600 31.823 -0.173 0.000 1.004 260 V HN 0.712 nan 8.190 nan 0.000 0.426 261 R N 2.915 123.305 120.500 -0.184 0.000 2.441 261 R HA 0.574 4.844 4.340 -0.117 0.000 0.284 261 R C -1.520 174.633 176.300 -0.245 0.000 1.070 261 R CA -0.177 55.858 56.100 -0.108 0.000 1.047 261 R CB 0.872 31.109 30.300 -0.105 0.000 1.016 261 R HN 0.637 nan 8.270 nan 0.000 0.477 262 Y N 0.565 120.827 120.300 -0.063 0.000 2.602 262 Y HA 0.125 4.603 4.550 -0.120 0.000 0.342 262 Y C 1.190 177.064 175.900 -0.043 0.000 1.029 262 Y CA -0.657 57.412 58.100 -0.052 0.000 1.080 262 Y CB 1.926 40.356 38.460 -0.050 0.000 1.284 262 Y HN 0.581 nan 8.280 nan 0.000 0.485 263 Q N 0.264 120.141 119.800 0.129 0.000 2.197 263 Q HA -0.205 4.065 4.340 -0.117 0.000 0.207 263 Q C 0.392 176.420 176.000 0.047 0.000 0.984 263 Q CA 1.972 57.810 55.803 0.059 0.000 0.869 263 Q CB -0.109 28.658 28.738 0.049 0.000 0.906 263 Q HN 0.753 nan 8.270 nan 0.000 0.426 264 D N -2.135 118.300 120.400 0.057 0.000 2.325 264 D HA 0.135 4.705 4.640 -0.117 0.000 0.225 264 D C 0.959 177.268 176.300 0.015 0.000 1.096 264 D CA 0.628 54.642 54.000 0.023 0.000 0.844 264 D CB 0.374 41.177 40.800 0.005 0.000 0.925 264 D HN 0.241 nan 8.370 nan 0.000 0.513 265 G N -0.508 108.310 108.800 0.030 0.000 2.217 265 G HA2 -0.288 3.602 3.960 -0.117 0.000 0.246 265 G HA3 -0.288 3.602 3.960 -0.117 0.000 0.246 265 G C 0.458 175.367 174.900 0.016 0.000 0.990 265 G CA 0.071 45.179 45.100 0.014 0.000 0.627 265 G HN 0.384 nan 8.290 nan 0.000 0.522 266 S N 0.262 115.977 115.700 0.025 0.000 2.533 266 S HA 0.449 4.849 4.470 -0.117 0.000 0.282 266 S C 0.418 175.065 174.600 0.078 0.000 1.304 266 S CA 0.137 58.338 58.200 0.001 0.000 1.063 266 S CB 1.666 64.812 63.200 -0.090 0.000 0.881 266 S HN 0.801 nan 8.310 nan 0.000 0.493 267 V N 5.943 125.874 119.914 0.028 0.000 2.357 267 V HA 0.383 4.433 4.120 -0.117 0.000 0.284 267 V C -0.099 176.010 176.094 0.025 0.000 1.018 267 V CA -0.607 61.717 62.300 0.041 0.000 0.841 267 V CB 0.902 32.701 31.823 -0.041 0.000 0.991 267 V HN 0.688 nan 8.190 nan 0.000 0.437 268 L N 4.311 125.587 121.223 0.090 0.000 2.325 268 L HA 0.924 5.194 4.340 -0.117 0.000 0.279 268 L C 0.325 177.205 176.870 0.016 0.000 1.054 268 L CA -0.174 54.688 54.840 0.037 0.000 0.804 268 L CB 1.654 43.757 42.059 0.073 0.000 1.200 268 L HN 0.780 nan 8.230 nan 0.000 0.436 269 A N 2.575 125.392 122.820 -0.006 0.000 2.566 269 A HA 0.680 4.930 4.320 -0.117 0.000 0.292 269 A C -1.578 176.003 177.584 -0.005 0.000 1.112 269 A CA -0.540 51.490 52.037 -0.012 0.000 0.707 269 A CB 2.279 21.264 19.000 -0.025 0.000 1.302 269 A HN 0.560 nan 8.150 nan 0.000 0.409 270 Q N 0.718 120.513 119.800 -0.007 0.000 2.365 270 Q HA 0.748 5.018 4.340 -0.117 0.000 0.269 270 Q C -1.856 174.075 176.000 -0.115 0.000 1.061 270 Q CA -0.479 55.307 55.803 -0.029 0.000 0.816 270 Q CB 1.644 30.380 28.738 -0.004 0.000 1.325 270 Q HN 0.787 nan 8.270 nan 0.000 0.446 271 L N 0.191 121.307 121.223 -0.177 0.000 2.409 271 L HA 1.027 5.297 4.340 -0.117 0.000 0.255 271 L C 0.052 176.709 176.870 -0.356 0.000 1.027 271 L CA -1.041 53.592 54.840 -0.346 0.000 0.834 271 L CB 2.172 44.180 42.059 -0.084 0.000 1.426 271 L HN 0.804 nan 8.230 nan 0.000 0.411 272 G N -0.291 108.245 108.800 -0.441 0.000 2.327 272 G HA2 0.213 4.103 3.960 -0.117 0.000 0.291 272 G HA3 0.213 4.103 3.960 -0.117 0.000 0.291 272 G C -1.785 173.007 174.900 -0.179 0.000 1.290 272 G CA -0.730 44.230 45.100 -0.234 0.000 0.857 272 G HN 0.442 nan 8.290 nan 0.000 0.520 273 E N 0.807 120.936 120.200 -0.119 0.000 2.392 273 E HA 0.240 4.520 4.350 -0.117 0.000 0.259 273 E C -1.301 175.151 176.600 -0.248 0.000 1.108 273 E CA -1.275 55.032 56.400 -0.154 0.000 0.916 273 E CB 1.462 31.076 29.700 -0.143 0.000 0.989 273 E HN 0.263 nan 8.360 nan 0.000 0.432 274 P HA -0.099 nan 4.420 nan 0.000 0.234 274 P C 0.230 176.790 177.300 -1.234 0.000 1.167 274 P CA 0.340 62.602 63.100 -1.396 0.000 0.763 274 P CB 0.272 31.211 31.700 -1.269 0.000 0.835 275 D N 0.405 120.483 120.400 -0.537 0.000 2.533 275 D HA -0.053 4.517 4.640 -0.117 0.000 0.236 275 D C 1.339 177.512 176.300 -0.212 0.000 1.137 275 D CA 0.292 54.117 54.000 -0.291 0.000 0.867 275 D CB 0.641 41.356 40.800 -0.142 0.000 1.170 275 D HN -0.141 nan 8.370 nan 0.000 0.474 276 M N 3.592 123.141 119.600 -0.085 0.000 2.562 276 M HA -0.020 4.390 4.480 -0.117 0.000 0.257 276 M C 1.703 178.015 176.300 0.020 0.000 1.099 276 M CA 0.657 55.968 55.300 0.017 0.000 1.099 276 M CB -0.361 32.296 32.600 0.096 0.000 1.427 276 M HN 0.404 nan 8.290 nan 0.000 0.489 277 R N -0.857 119.647 120.500 0.007 0.000 2.241 277 R HA -0.065 4.204 4.340 -0.117 0.000 0.224 277 R C 1.979 178.303 176.300 0.039 0.000 1.101 277 R CA 1.230 57.343 56.100 0.022 0.000 0.995 277 R CB -0.434 29.885 30.300 0.032 0.000 0.870 277 R HN 0.309 nan 8.270 nan 0.000 0.463 278 T N 1.347 115.924 114.554 0.038 0.000 2.732 278 T HA -0.037 4.243 4.350 -0.117 0.000 0.261 278 T C -1.006 173.759 174.700 0.109 0.000 1.040 278 T CA 1.041 63.183 62.100 0.070 0.000 1.145 278 T CB -0.661 68.242 68.868 0.059 0.000 0.866 278 T HN 0.251 nan 8.240 nan 0.000 0.427 279 P HA 0.163 nan 4.420 nan 0.000 0.227 279 P C 1.406 178.769 177.300 0.105 0.000 1.161 279 P CA 0.749 63.920 63.100 0.119 0.000 0.788 279 P CB -0.137 31.626 31.700 0.105 0.000 0.822 280 I N 0.168 120.772 120.570 0.057 0.000 2.353 280 I HA -0.152 3.948 4.170 -0.117 0.000 0.248 280 I C 2.553 178.666 176.117 -0.006 0.000 1.119 280 I CA 1.229 62.531 61.300 0.003 0.000 1.417 280 I CB -0.599 37.385 38.000 -0.026 0.000 1.078 280 I HN -0.092 nan 8.210 nan 0.000 0.421 281 A N 0.051 122.896 122.820 0.041 0.000 1.929 281 A HA -0.252 3.998 4.320 -0.117 0.000 0.216 281 A C 2.338 179.998 177.584 0.126 0.000 1.176 281 A CA 1.491 53.565 52.037 0.062 0.000 0.628 281 A CB -0.961 18.100 19.000 0.102 0.000 0.816 281 A HN 0.529 nan 8.150 nan 0.000 0.444 282 H N 1.048 120.169 119.070 0.085 0.000 2.290 282 H HA -0.156 4.332 4.556 -0.113 0.000 0.298 282 H C 2.191 177.602 175.328 0.138 0.000 1.087 282 H CA 2.689 58.819 56.048 0.136 0.000 1.291 282 H CB -0.477 29.363 29.762 0.130 0.000 1.369 282 H HN 0.526 nan 8.280 nan 0.000 0.492 283 T N -1.097 113.436 114.554 -0.035 0.000 2.788 283 T HA -0.137 4.143 4.350 -0.117 0.000 0.268 283 T C 2.395 177.062 174.700 -0.055 0.000 1.044 283 T CA 1.614 63.611 62.100 -0.171 0.000 1.139 283 T CB -0.484 68.300 68.868 -0.139 0.000 0.867 283 T HN 0.267 nan 8.240 nan 0.000 0.454 284 M N 1.141 120.728 119.600 -0.021 0.000 2.132 284 M HA 0.155 4.564 4.480 -0.117 0.000 0.263 284 M C 2.893 179.382 176.300 0.315 0.000 1.065 284 M CA 1.705 57.020 55.300 0.026 0.000 1.122 284 M CB -0.380 32.002 32.600 -0.363 0.000 1.365 284 M HN 0.474 nan 8.290 nan 0.000 0.411 285 A N -0.831 122.163 122.820 0.289 0.000 2.016 285 A HA -0.092 4.158 4.320 -0.117 0.000 0.217 285 A C 0.526 178.215 177.584 0.175 0.000 1.162 285 A CA -0.169 52.030 52.037 0.270 0.000 0.662 285 A CB -0.757 18.363 19.000 0.200 0.000 0.812 285 A HN 0.620 nan 8.150 nan 0.000 0.450 286 W N 2.071 123.325 121.300 -0.077 0.000 2.651 286 W HA -0.034 4.586 4.660 -0.067 0.000 0.329 286 W C -1.577 174.937 176.519 -0.009 0.000 1.077 286 W CA 0.261 57.546 57.345 -0.100 0.000 1.270 286 W CB 0.609 29.962 29.460 -0.179 0.000 1.138 286 W HN 0.170 nan 8.180 nan 0.000 0.558 287 P HA -0.054 nan 4.420 nan 0.000 0.255 287 P C -0.467 176.655 177.300 -0.297 0.000 1.301 287 P CA 0.652 63.197 63.100 -0.924 0.000 0.817 287 P CB -0.017 31.091 31.700 -0.987 0.000 1.259 288 N N 0.925 119.544 118.700 -0.134 0.000 2.681 288 N HA 0.367 5.037 4.740 -0.117 0.000 0.311 288 N C 0.348 175.876 175.510 0.030 0.000 1.303 288 N CA -0.556 52.461 53.050 -0.054 0.000 0.926 288 N CB 0.850 39.284 38.487 -0.089 0.000 1.136 288 N HN -0.102 nan 8.380 nan 0.000 0.592 289 R N -0.216 120.307 120.500 0.038 0.000 2.808 289 R HA 0.648 4.918 4.340 -0.117 0.000 0.272 289 R C -0.761 175.590 176.300 0.086 0.000 0.995 289 R CA -0.770 55.386 56.100 0.094 0.000 0.917 289 R CB 1.784 32.151 30.300 0.112 0.000 1.217 289 R HN 0.551 nan 8.270 nan 0.000 0.471 290 V N -1.321 118.675 119.914 0.137 0.000 3.159 290 V HA 0.585 4.635 4.120 -0.117 0.000 0.308 290 V C -0.486 175.700 176.094 0.153 0.000 1.190 290 V CA -1.299 61.101 62.300 0.167 0.000 1.037 290 V CB 2.149 34.138 31.823 0.278 0.000 1.060 290 V HN 0.664 nan 8.190 nan 0.000 0.437 291 N N 1.052 119.839 118.700 0.146 0.000 2.381 291 N HA 0.574 5.244 4.740 -0.117 0.000 0.254 291 N C 0.744 176.331 175.510 0.128 0.000 1.264 291 N CA 0.123 53.239 53.050 0.109 0.000 0.942 291 N CB 1.014 39.546 38.487 0.075 0.000 1.190 291 N HN 1.015 nan 8.380 nan 0.000 0.495 292 S N -2.644 113.114 115.700 0.097 0.000 2.744 292 S HA 0.342 4.742 4.470 -0.117 0.000 0.265 292 S C 1.126 175.786 174.600 0.101 0.000 1.065 292 S CA 0.066 58.331 58.200 0.109 0.000 1.191 292 S CB 0.186 63.437 63.200 0.085 0.000 1.150 292 S HN 0.917 nan 8.310 nan 0.000 0.646 293 G N 1.155 109.980 108.800 0.041 0.000 2.132 293 G HA2 -0.213 3.677 3.960 -0.117 0.000 0.234 293 G HA3 -0.213 3.677 3.960 -0.117 0.000 0.234 293 G C -0.017 174.889 174.900 0.010 0.000 0.989 293 G CA 0.023 45.123 45.100 -0.001 0.000 0.676 293 G HN 0.798 nan 8.290 nan 0.000 0.522 294 V N 0.349 120.271 119.914 0.013 0.000 2.863 294 V HA 0.519 4.568 4.120 -0.117 0.000 0.307 294 V C 1.014 177.102 176.094 -0.010 0.000 1.061 294 V CA -0.443 61.856 62.300 -0.003 0.000 1.024 294 V CB 1.781 33.601 31.823 -0.006 0.000 1.049 294 V HN 0.459 nan 8.190 nan 0.000 0.471 295 K N 3.106 123.491 120.400 -0.024 0.000 2.379 295 K HA 0.250 4.500 4.320 -0.117 0.000 0.284 295 K C -2.477 174.108 176.600 -0.025 0.000 1.044 295 K CA -1.176 55.095 56.287 -0.026 0.000 0.974 295 K CB 0.631 33.109 32.500 -0.037 0.000 0.962 295 K HN 0.390 nan 8.250 nan 0.000 0.474 296 P HA -0.021 nan 4.420 nan 0.000 0.266 296 P C -0.499 176.790 177.300 -0.018 0.000 1.215 296 P CA -0.151 62.951 63.100 0.005 0.000 0.763 296 P CB 0.440 32.155 31.700 0.025 0.000 0.806 297 L N 3.790 124.982 121.223 -0.051 0.000 2.737 297 L HA -0.100 4.170 4.340 -0.117 0.000 0.279 297 L C 0.777 177.561 176.870 -0.143 0.000 1.200 297 L CA 0.791 55.527 54.840 -0.173 0.000 0.952 297 L CB 0.024 41.891 42.059 -0.319 0.000 1.240 297 L HN 0.413 nan 8.230 nan 0.000 0.486 298 D N 4.974 125.288 120.400 -0.143 0.000 2.483 298 D HA 0.019 4.589 4.640 -0.117 0.000 0.220 298 D C 0.934 177.179 176.300 -0.091 0.000 1.173 298 D CA -0.252 53.718 54.000 -0.049 0.000 0.964 298 D CB 0.367 41.147 40.800 -0.033 0.000 1.046 298 D HN 0.324 nan 8.370 nan 0.000 0.517 299 F N 0.955 120.904 119.950 -0.002 0.000 2.449 299 F HA -0.206 4.250 4.527 -0.118 0.000 0.299 299 F C 2.340 178.143 175.800 0.006 0.000 1.092 299 F CA 0.393 58.395 58.000 0.003 0.000 1.446 299 F CB -0.130 38.872 39.000 0.003 0.000 1.084 299 F HN 0.441 nan 8.300 nan 0.000 0.567 300 C N -0.269 119.108 119.300 0.128 0.000 2.863 300 C HA -0.070 4.320 4.460 -0.117 0.000 0.288 300 C C 1.514 176.525 174.990 0.034 0.000 1.289 300 C CA 0.145 59.211 59.018 0.079 0.000 1.720 300 C CB -0.808 26.969 27.740 0.062 0.000 2.153 300 C HN 0.158 nan 8.230 nan 0.000 0.497 301 K N 1.423 121.828 120.400 0.008 0.000 2.086 301 K HA 0.257 4.507 4.320 -0.117 0.000 0.215 301 K C -1.016 175.562 176.600 -0.035 0.000 1.207 301 K CA 0.317 56.597 56.287 -0.011 0.000 1.206 301 K CB -0.494 31.996 32.500 -0.017 0.000 1.253 301 K HN 0.243 nan 8.250 nan 0.000 0.234 302 L N -0.205 121.005 121.223 -0.023 0.000 2.465 302 L HA 0.222 4.492 4.340 -0.117 0.000 0.257 302 L C -0.281 176.583 176.870 -0.010 0.000 0.988 302 L CA -0.358 54.459 54.840 -0.037 0.000 0.827 302 L CB 2.399 44.423 42.059 -0.058 0.000 1.397 302 L HN 0.134 nan 8.230 nan 0.000 0.410 303 S N 0.584 116.273 115.700 -0.018 0.000 2.624 303 S HA 0.740 5.140 4.470 -0.117 0.000 0.263 303 S C -0.140 174.462 174.600 0.004 0.000 1.287 303 S CA -0.178 58.014 58.200 -0.013 0.000 0.990 303 S CB 1.180 64.360 63.200 -0.033 0.000 0.950 303 S HN 0.752 nan 8.310 nan 0.000 0.561 304 A N 1.376 124.195 122.820 -0.001 0.000 2.388 304 A HA 0.479 4.729 4.320 -0.117 0.000 0.257 304 A C -0.352 177.227 177.584 -0.007 0.000 1.095 304 A CA -0.393 51.652 52.037 0.013 0.000 0.791 304 A CB -0.291 18.713 19.000 0.007 0.000 1.029 304 A HN 0.728 nan 8.150 nan 0.000 0.489 305 L N 3.196 124.434 121.223 0.024 0.000 2.257 305 L HA 0.437 4.707 4.340 -0.117 0.000 0.290 305 L C 0.544 177.298 176.870 -0.193 0.000 1.044 305 L CA -0.392 54.437 54.840 -0.019 0.000 0.810 305 L CB 0.794 42.935 42.059 0.137 0.000 1.193 305 L HN 0.887 nan 8.230 nan 0.000 0.425 306 T N -1.085 113.236 114.554 -0.389 0.000 2.940 306 T HA 0.799 5.079 4.350 -0.117 0.000 0.288 306 T C -0.579 173.603 174.700 -0.863 0.000 1.045 306 T CA -0.685 61.159 62.100 -0.427 0.000 1.018 306 T CB 1.931 70.704 68.868 -0.159 0.000 1.151 306 T HN 0.160 nan 8.240 nan 0.000 0.529 307 F N -0.477 119.544 119.950 0.119 0.000 2.613 307 F HA 0.861 5.318 4.527 -0.117 0.000 0.314 307 F C 0.104 175.946 175.800 0.070 0.000 1.075 307 F CA -0.944 57.121 58.000 0.108 0.000 0.945 307 F CB 2.244 41.291 39.000 0.078 0.000 1.310 307 F HN 1.093 nan 8.300 nan 0.000 0.467 308 A N 0.526 123.485 122.820 0.232 0.000 2.597 308 A HA 0.847 5.097 4.320 -0.117 0.000 0.292 308 A C -1.822 175.837 177.584 0.126 0.000 1.057 308 A CA -0.507 51.618 52.037 0.147 0.000 0.674 308 A CB 0.792 19.853 19.000 0.102 0.000 1.278 308 A HN 1.299 nan 8.150 nan 0.000 0.416 309 A N 1.794 124.680 122.820 0.110 0.000 2.304 309 A HA 0.832 5.082 4.320 -0.117 0.000 0.301 309 A C -2.261 175.381 177.584 0.097 0.000 1.132 309 A CA -1.523 50.576 52.037 0.103 0.000 0.819 309 A CB -0.128 18.942 19.000 0.117 0.000 1.094 309 A HN 0.645 nan 8.150 nan 0.000 0.492 310 P HA 0.137 nan 4.420 nan 0.000 0.271 310 P C -1.125 176.241 177.300 0.111 0.000 1.218 310 P CA -0.095 62.999 63.100 -0.011 0.000 0.780 310 P CB 0.797 32.306 31.700 -0.320 0.000 0.901 311 D N 1.495 122.025 120.400 0.216 0.000 2.396 311 D HA 0.093 4.663 4.640 -0.117 0.000 0.225 311 D C 0.405 176.798 176.300 0.156 0.000 1.121 311 D CA -0.520 53.593 54.000 0.187 0.000 0.853 311 D CB -0.052 40.813 40.800 0.109 0.000 1.043 311 D HN 0.170 nan 8.370 nan 0.000 0.500 312 Y N 1.590 121.948 120.300 0.097 0.000 2.716 312 Y HA -0.082 4.398 4.550 -0.117 0.000 0.302 312 Y C 1.585 177.510 175.900 0.042 0.000 1.160 312 Y CA 0.530 58.675 58.100 0.075 0.000 1.362 312 Y CB 0.060 38.538 38.460 0.030 0.000 0.988 312 Y HN 0.410 nan 8.280 nan 0.000 0.546 313 D N -0.943 119.531 120.400 0.124 0.000 2.262 313 D HA -0.035 4.535 4.640 -0.117 0.000 0.212 313 D C 2.238 178.519 176.300 -0.031 0.000 0.964 313 D CA 0.586 54.614 54.000 0.046 0.000 0.875 313 D CB -0.115 40.706 40.800 0.034 0.000 0.996 313 D HN 0.264 nan 8.370 nan 0.000 0.497 314 R N -0.296 120.144 120.500 -0.099 0.000 2.073 314 R HA -0.069 4.201 4.340 -0.117 0.000 0.229 314 R C 0.036 176.086 176.300 -0.416 0.000 1.120 314 R CA 0.829 56.738 56.100 -0.319 0.000 0.967 314 R CB 0.089 30.075 30.300 -0.525 0.000 0.862 314 R HN 0.115 nan 8.270 nan 0.000 0.436 315 Y N -0.041 120.228 120.300 -0.051 0.000 2.842 315 Y HA 0.364 4.845 4.550 -0.116 0.000 0.334 315 Y C -1.982 173.854 175.900 -0.107 0.000 1.019 315 Y CA -2.728 55.322 58.100 -0.084 0.000 1.258 315 Y CB 1.739 40.110 38.460 -0.148 0.000 1.106 315 Y HN 0.134 nan 8.280 nan 0.000 0.545 316 P HA -0.082 nan 4.420 nan 0.000 0.220 316 P C 1.110 178.424 177.300 0.023 0.000 1.152 316 P CA 1.082 64.200 63.100 0.030 0.000 0.812 316 P CB 0.343 32.038 31.700 -0.008 0.000 0.792 317 C N -1.104 118.198 119.300 0.004 0.000 2.430 317 C HA -0.008 4.382 4.460 -0.117 0.000 0.288 317 C C 2.497 177.488 174.990 0.001 0.000 1.448 317 C CA 0.589 59.605 59.018 -0.004 0.000 1.784 317 C CB -2.016 25.712 27.740 -0.020 0.000 1.776 317 C HN 0.233 nan 8.230 nan 0.000 0.547 318 L N 0.058 121.270 121.223 -0.018 0.000 2.168 318 L HA 0.008 4.278 4.340 -0.117 0.000 0.203 318 L C 2.529 179.401 176.870 0.004 0.000 1.078 318 L CA 1.128 55.923 54.840 -0.075 0.000 0.780 318 L CB -0.370 41.544 42.059 -0.243 0.000 0.939 318 L HN 0.105 nan 8.230 nan 0.000 0.451 319 K N 0.555 121.028 120.400 0.121 0.000 2.057 319 K HA -0.156 4.094 4.320 -0.117 0.000 0.206 319 K C 1.972 178.627 176.600 0.092 0.000 1.050 319 K CA 1.344 57.767 56.287 0.226 0.000 0.935 319 K CB -0.592 32.096 32.500 0.315 0.000 0.715 319 K HN 0.188 nan 8.250 nan 0.000 0.439 320 L N -0.002 121.261 121.223 0.068 0.000 1.971 320 L HA -0.260 4.010 4.340 -0.117 0.000 0.215 320 L C 2.120 179.030 176.870 0.066 0.000 1.072 320 L CA 1.977 56.848 54.840 0.051 0.000 0.758 320 L CB -0.654 41.424 42.059 0.032 0.000 0.889 320 L HN 0.311 nan 8.230 nan 0.000 0.433 321 A N -0.579 122.279 122.820 0.064 0.000 1.940 321 A HA -0.273 3.977 4.320 -0.117 0.000 0.219 321 A C 2.163 179.842 177.584 0.158 0.000 1.176 321 A CA 2.156 54.259 52.037 0.109 0.000 0.631 321 A CB -0.487 18.570 19.000 0.096 0.000 0.814 321 A HN 0.556 nan 8.150 nan 0.000 0.446 322 M N -1.181 118.445 119.600 0.043 0.000 2.156 322 M HA -0.121 4.289 4.480 -0.117 0.000 0.264 322 M C 1.973 178.359 176.300 0.143 0.000 1.067 322 M CA 1.592 56.892 55.300 -0.001 0.000 1.131 322 M CB -0.394 32.063 32.600 -0.238 0.000 1.368 322 M HN 0.473 nan 8.290 nan 0.000 0.416 323 E N 0.618 120.877 120.200 0.098 0.000 2.152 323 E HA -0.067 4.213 4.350 -0.117 0.000 0.192 323 E C 2.085 178.760 176.600 0.126 0.000 0.983 323 E CA 0.980 57.438 56.400 0.097 0.000 0.818 323 E CB -0.127 29.608 29.700 0.058 0.000 0.758 323 E HN 0.470 nan 8.360 nan 0.000 0.467 324 A N 0.961 123.863 122.820 0.136 0.000 1.933 324 A HA -0.176 4.074 4.320 -0.117 0.000 0.218 324 A C 1.942 179.619 177.584 0.156 0.000 1.175 324 A CA 0.915 53.026 52.037 0.123 0.000 0.628 324 A CB -0.701 18.367 19.000 0.113 0.000 0.814 324 A HN 0.326 nan 8.150 nan 0.000 0.444 325 F N 0.898 120.918 119.950 0.116 0.000 2.171 325 F HA -0.152 4.304 4.527 -0.118 0.000 0.300 325 F C 2.109 177.953 175.800 0.073 0.000 1.090 325 F CA 1.852 59.924 58.000 0.121 0.000 1.293 325 F CB 0.117 39.206 39.000 0.149 0.000 1.013 325 F HN 0.203 nan 8.300 nan 0.000 0.486 326 E N 0.070 120.450 120.200 0.299 0.000 2.409 326 E HA -0.180 4.100 4.350 -0.117 0.000 0.198 326 E C 1.869 178.516 176.600 0.079 0.000 1.024 326 E CA 0.859 57.370 56.400 0.185 0.000 0.861 326 E CB -0.311 29.479 29.700 0.149 0.000 0.788 326 E HN 0.660 nan 8.360 nan 0.000 0.521 327 Q N -0.521 119.309 119.800 0.050 0.000 2.391 327 Q HA 0.251 4.521 4.340 -0.117 0.000 0.211 327 Q C 0.660 176.658 176.000 -0.003 0.000 0.908 327 Q CA 0.563 56.380 55.803 0.023 0.000 0.920 327 Q CB 1.029 29.782 28.738 0.027 0.000 1.056 327 Q HN 0.185 nan 8.270 nan 0.000 0.523 328 G N -0.261 108.516 108.800 -0.038 0.000 2.340 328 G HA2 -0.132 3.758 3.960 -0.117 0.000 0.527 328 G HA3 -0.132 3.758 3.960 -0.117 0.000 0.527 328 G C -0.617 174.249 174.900 -0.058 0.000 1.381 328 G CA -0.798 44.277 45.100 -0.041 0.000 1.001 328 G HN -0.131 nan 8.290 nan 0.000 0.626 329 Q N -0.545 119.226 119.800 -0.049 0.000 2.500 329 Q HA 0.071 4.341 4.340 -0.117 0.000 0.213 329 Q C 2.535 178.496 176.000 -0.066 0.000 0.974 329 Q CA 1.674 57.431 55.803 -0.078 0.000 0.918 329 Q CB -0.049 28.607 28.738 -0.137 0.000 0.980 329 Q HN 0.915 nan 8.270 nan 0.000 0.505 330 A N -0.117 122.677 122.820 -0.044 0.000 1.984 330 A HA 0.180 4.430 4.320 -0.117 0.000 0.214 330 A C 2.127 179.699 177.584 -0.021 0.000 1.173 330 A CA 1.065 53.082 52.037 -0.033 0.000 0.673 330 A CB -0.128 18.858 19.000 -0.024 0.000 0.830 330 A HN 0.297 nan 8.150 nan 0.000 0.453 331 A N -0.184 122.628 122.820 -0.014 0.000 2.016 331 A HA 0.029 4.279 4.320 -0.117 0.000 0.217 331 A C 2.294 179.885 177.584 0.011 0.000 1.162 331 A CA 2.067 54.105 52.037 0.002 0.000 0.662 331 A CB -0.859 18.149 19.000 0.013 0.000 0.812 331 A HN 0.638 nan 8.150 nan 0.000 0.450 332 T N -4.453 110.104 114.554 0.005 0.000 3.035 332 T HA -0.031 4.249 4.350 -0.117 0.000 0.259 332 T C 1.717 176.417 174.700 0.001 0.000 1.078 332 T CA 1.572 63.688 62.100 0.026 0.000 1.132 332 T CB -0.505 68.395 68.868 0.053 0.000 0.900 332 T HN 0.204 nan 8.240 nan 0.000 0.480 333 T N 2.026 116.563 114.554 -0.029 0.000 2.904 333 T HA 0.251 4.531 4.350 -0.117 0.000 0.267 333 T C 2.317 177.002 174.700 -0.026 0.000 1.059 333 T CA 1.026 63.100 62.100 -0.044 0.000 1.137 333 T CB -0.512 68.318 68.868 -0.063 0.000 0.879 333 T HN 0.573 nan 8.240 nan 0.000 0.467 334 A N 0.909 123.719 122.820 -0.017 0.000 2.072 334 A HA 0.257 4.506 4.320 -0.117 0.000 0.216 334 A C 2.134 179.717 177.584 -0.002 0.000 1.156 334 A CA 0.404 52.435 52.037 -0.010 0.000 0.701 334 A CB -0.403 18.592 19.000 -0.008 0.000 0.816 334 A HN 0.407 nan 8.150 nan 0.000 0.458 335 L N 0.040 121.267 121.223 0.006 0.000 2.209 335 L HA -0.043 4.227 4.340 -0.117 0.000 0.207 335 L C 1.904 178.781 176.870 0.011 0.000 1.094 335 L CA 2.177 57.026 54.840 0.014 0.000 0.790 335 L CB -0.767 41.311 42.059 0.032 0.000 0.932 335 L HN 0.546 nan 8.230 nan 0.000 0.447 336 N N 0.418 119.123 118.700 0.008 0.000 2.270 336 N HA -0.089 4.581 4.740 -0.117 0.000 0.181 336 N C 1.789 177.297 175.510 -0.003 0.000 1.016 336 N CA 1.502 54.554 53.050 0.004 0.000 0.870 336 N CB 0.070 38.554 38.487 -0.005 0.000 0.979 336 N HN 0.328 nan 8.380 nan 0.000 0.431 337 A N 0.662 123.478 122.820 -0.007 0.000 1.841 337 A HA 0.112 4.362 4.320 -0.117 0.000 0.214 337 A C 2.368 179.951 177.584 -0.002 0.000 1.195 337 A CA 1.845 53.878 52.037 -0.008 0.000 0.611 337 A CB -1.481 17.513 19.000 -0.011 0.000 0.835 337 A HN 0.419 nan 8.150 nan 0.000 0.443 338 A N -0.082 122.737 122.820 -0.002 0.000 2.019 338 A HA -0.210 4.040 4.320 -0.117 0.000 0.219 338 A C 1.886 179.470 177.584 -0.000 0.000 1.164 338 A CA 2.143 54.179 52.037 -0.001 0.000 0.644 338 A CB -0.832 18.166 19.000 -0.003 0.000 0.805 338 A HN 0.695 nan 8.150 nan 0.000 0.449 339 N N -0.112 118.588 118.700 -0.000 0.000 2.171 339 N HA -0.137 4.533 4.740 -0.117 0.000 0.184 339 N C 1.580 177.096 175.510 0.010 0.000 1.021 339 N CA 1.690 54.739 53.050 -0.001 0.000 0.854 339 N CB -0.263 38.224 38.487 -0.000 0.000 0.994 339 N HN 0.599 nan 8.380 nan 0.000 0.426 340 E N -0.397 119.810 120.200 0.011 0.000 2.204 340 E HA -0.121 4.159 4.350 -0.117 0.000 0.194 340 E C 1.431 178.046 176.600 0.025 0.000 0.989 340 E CA 0.445 56.856 56.400 0.018 0.000 0.824 340 E CB 0.099 29.805 29.700 0.011 0.000 0.756 340 E HN 0.411 nan 8.360 nan 0.000 0.477 341 I N 1.275 121.857 120.570 0.019 0.000 2.086 341 I HA -0.237 3.863 4.170 -0.117 0.000 0.233 341 I C 2.880 179.018 176.117 0.036 0.000 1.060 341 I CA 1.879 63.192 61.300 0.022 0.000 1.326 341 I CB -1.781 36.227 38.000 0.013 0.000 1.067 341 I HN 0.237 nan 8.210 nan 0.000 0.398 342 T N 0.237 114.808 114.554 0.028 0.000 2.597 342 T HA -0.206 4.074 4.350 -0.117 0.000 0.267 342 T C 2.030 176.779 174.700 0.082 0.000 1.053 342 T CA 2.265 64.387 62.100 0.037 0.000 1.165 342 T CB -1.340 67.528 68.868 0.000 0.000 0.863 342 T HN 0.082 nan 8.240 nan 0.000 0.427 343 V N 2.940 122.898 119.914 0.073 0.000 2.250 343 V HA -0.243 3.807 4.120 -0.117 0.000 0.253 343 V C 3.308 179.527 176.094 0.209 0.000 1.065 343 V CA 2.189 64.577 62.300 0.147 0.000 1.039 343 V CB -1.648 30.241 31.823 0.109 0.000 0.647 343 V HN 0.793 nan 8.190 nan 0.000 0.446 344 A N -0.417 122.475 122.820 0.120 0.000 1.978 344 A HA -0.153 4.096 4.320 -0.117 0.000 0.220 344 A C 2.391 180.026 177.584 0.085 0.000 1.170 344 A CA 2.281 54.372 52.037 0.089 0.000 0.636 344 A CB -0.744 18.288 19.000 0.053 0.000 0.810 344 A HN 0.653 nan 8.150 nan 0.000 0.448 345 A N -1.175 121.703 122.820 0.097 0.000 1.898 345 A HA -0.002 4.247 4.320 -0.117 0.000 0.216 345 A C 2.019 179.673 177.584 0.117 0.000 1.181 345 A CA 1.541 53.628 52.037 0.083 0.000 0.620 345 A CB -0.676 18.370 19.000 0.077 0.000 0.819 345 A HN 0.758 nan 8.150 nan 0.000 0.442 346 F N 0.895 120.866 119.950 0.035 0.000 2.134 346 F HA -0.104 4.353 4.527 -0.117 0.000 0.299 346 F C 1.778 177.623 175.800 0.075 0.000 1.097 346 F CA 1.556 59.594 58.000 0.064 0.000 1.264 346 F CB -0.268 38.788 39.000 0.092 0.000 1.001 346 F HN 0.129 nan 8.300 nan 0.000 0.479 347 L N -0.062 121.107 121.223 -0.090 0.000 2.201 347 L HA -0.103 4.167 4.340 -0.117 0.000 0.212 347 L C 2.556 179.328 176.870 -0.164 0.000 1.105 347 L CA 1.073 55.800 54.840 -0.190 0.000 0.775 347 L CB -1.193 40.864 42.059 -0.004 0.000 0.913 347 L HN 0.282 nan 8.230 nan 0.000 0.440 348 A N -1.033 121.734 122.820 -0.089 0.000 2.195 348 A HA 0.018 4.267 4.320 -0.117 0.000 0.210 348 A C 0.765 178.305 177.584 -0.072 0.000 1.165 348 A CA -0.017 51.983 52.037 -0.062 0.000 0.806 348 A CB 0.027 19.014 19.000 -0.021 0.000 0.847 348 A HN 0.519 nan 8.150 nan 0.000 0.482 349 Q N -1.334 118.405 119.800 -0.102 0.000 2.404 349 Q HA -0.182 4.088 4.340 -0.117 0.000 0.299 349 Q C 0.062 176.053 176.000 -0.015 0.000 1.407 349 Q CA 0.846 56.602 55.803 -0.077 0.000 0.722 349 Q CB -2.047 26.643 28.738 -0.079 0.000 1.079 349 Q HN 0.817 nan 8.270 nan 0.000 0.366 350 Q N -0.235 119.576 119.800 0.018 0.000 2.288 350 Q HA 0.329 4.598 4.340 -0.117 0.000 0.256 350 Q C 0.659 176.690 176.000 0.051 0.000 0.835 350 Q CA 0.794 56.614 55.803 0.030 0.000 0.958 350 Q CB 1.123 29.878 28.738 0.029 0.000 1.125 350 Q HN 0.673 nan 8.270 nan 0.000 0.513 351 I N -2.720 117.905 120.570 0.091 0.000 3.006 351 I HA 0.521 4.621 4.170 -0.117 0.000 0.306 351 I C -0.870 175.363 176.117 0.193 0.000 1.250 351 I CA -1.470 59.895 61.300 0.108 0.000 0.996 351 I CB 1.944 39.999 38.000 0.091 0.000 1.261 351 I HN -0.207 nan 8.210 nan 0.000 0.442 352 R N 1.206 121.798 120.500 0.153 0.000 2.774 352 R HA 0.199 4.469 4.340 -0.117 0.000 0.269 352 R C 0.506 176.949 176.300 0.239 0.000 1.068 352 R CA -0.249 55.974 56.100 0.205 0.000 1.180 352 R CB 0.491 30.855 30.300 0.106 0.000 1.077 352 R HN 0.722 nan 8.270 nan 0.000 0.513 353 F N 1.080 121.098 119.950 0.112 0.000 2.134 353 F HA -0.229 4.228 4.527 -0.117 0.000 0.299 353 F C 2.375 178.027 175.800 -0.247 0.000 1.097 353 F CA 2.160 59.964 58.000 -0.328 0.000 1.264 353 F CB -0.460 38.338 39.000 -0.336 0.000 1.001 353 F HN 0.521 nan 8.300 nan 0.000 0.479 354 T N -0.791 113.644 114.554 -0.197 0.000 3.025 354 T HA -0.146 4.134 4.350 -0.117 0.000 0.270 354 T C 1.514 176.076 174.700 -0.230 0.000 1.126 354 T CA 1.591 63.543 62.100 -0.247 0.000 1.105 354 T CB -0.629 68.207 68.868 -0.053 0.000 0.884 354 T HN 0.302 nan 8.240 nan 0.000 0.522 355 D N 0.512 120.808 120.400 -0.174 0.000 2.277 355 D HA 0.098 4.668 4.640 -0.117 0.000 0.208 355 D C 1.959 178.175 176.300 -0.141 0.000 0.962 355 D CA 0.436 54.371 54.000 -0.107 0.000 0.865 355 D CB -0.051 40.734 40.800 -0.025 0.000 0.939 355 D HN 0.499 nan 8.370 nan 0.000 0.510 356 I N 1.091 121.510 120.570 -0.251 0.000 2.179 356 I HA -0.248 3.852 4.170 -0.117 0.000 0.242 356 I C 2.507 178.513 176.117 -0.185 0.000 1.088 356 I CA 0.926 62.094 61.300 -0.221 0.000 1.357 356 I CB -0.270 37.523 38.000 -0.344 0.000 1.051 356 I HN -0.080 nan 8.210 nan 0.000 0.409 357 A N 0.945 123.622 122.820 -0.239 0.000 1.877 357 A HA -0.172 4.078 4.320 -0.117 0.000 0.216 357 A C 2.540 180.068 177.584 -0.093 0.000 1.186 357 A CA 2.055 53.998 52.037 -0.156 0.000 0.620 357 A CB -0.847 18.051 19.000 -0.170 0.000 0.822 357 A HN 0.441 nan 8.150 nan 0.000 0.443 358 A N -0.715 122.051 122.820 -0.091 0.000 1.929 358 A HA 0.098 4.348 4.320 -0.117 0.000 0.216 358 A C 2.164 179.724 177.584 -0.040 0.000 1.176 358 A CA 1.307 53.312 52.037 -0.054 0.000 0.628 358 A CB -0.449 18.521 19.000 -0.049 0.000 0.816 358 A HN 0.459 nan 8.150 nan 0.000 0.444 359 L N -0.450 120.746 121.223 -0.044 0.000 2.095 359 L HA -0.124 4.146 4.340 -0.117 0.000 0.204 359 L C 2.181 179.037 176.870 -0.023 0.000 1.080 359 L CA 0.882 55.705 54.840 -0.028 0.000 0.759 359 L CB -0.611 41.434 42.059 -0.023 0.000 0.914 359 L HN 0.347 nan 8.230 nan 0.000 0.439 360 N N 0.438 119.120 118.700 -0.031 0.000 2.149 360 N HA -0.206 4.464 4.740 -0.117 0.000 0.188 360 N C 1.872 177.375 175.510 -0.012 0.000 1.019 360 N CA 1.111 54.148 53.050 -0.021 0.000 0.857 360 N CB -0.326 38.146 38.487 -0.026 0.000 0.997 360 N HN 0.291 nan 8.380 nan 0.000 0.426 361 L N 0.483 121.696 121.223 -0.016 0.000 1.956 361 L HA -0.239 4.030 4.340 -0.117 0.000 0.216 361 L C 2.409 179.276 176.870 -0.004 0.000 1.073 361 L CA 1.523 56.359 54.840 -0.007 0.000 0.762 361 L CB -0.654 41.398 42.059 -0.011 0.000 0.889 361 L HN 0.119 nan 8.230 nan 0.000 0.433 362 S N -0.792 114.903 115.700 -0.008 0.000 2.369 362 S HA -0.240 4.160 4.470 -0.117 0.000 0.225 362 S C 1.893 176.491 174.600 -0.003 0.000 1.043 362 S CA 2.038 60.235 58.200 -0.005 0.000 1.074 362 S CB -0.489 62.706 63.200 -0.007 0.000 0.962 362 S HN 0.380 nan 8.310 nan 0.000 0.433 363 V N 2.433 122.345 119.914 -0.004 0.000 2.317 363 V HA -0.185 3.865 4.120 -0.117 0.000 0.251 363 V C 2.458 178.552 176.094 -0.000 0.000 1.065 363 V CA 1.683 63.982 62.300 -0.002 0.000 1.049 363 V CB -0.754 31.067 31.823 -0.003 0.000 0.651 363 V HN 0.474 nan 8.190 nan 0.000 0.450 364 L N -0.199 121.025 121.223 0.002 0.000 2.131 364 L HA -0.154 4.116 4.340 -0.117 0.000 0.210 364 L C 2.493 179.366 176.870 0.006 0.000 1.092 364 L CA 2.017 56.861 54.840 0.006 0.000 0.759 364 L CB -0.897 41.168 42.059 0.011 0.000 0.903 364 L HN 0.551 nan 8.230 nan 0.000 0.435 365 E N -0.105 120.097 120.200 0.004 0.000 2.011 365 E HA -0.118 4.162 4.350 -0.117 0.000 0.191 365 E C 0.748 177.350 176.600 0.002 0.000 0.980 365 E CA 0.369 56.771 56.400 0.004 0.000 0.814 365 E CB -0.106 29.596 29.700 0.002 0.000 0.775 365 E HN 0.304 nan 8.360 nan 0.000 0.454 366 K N 1.195 121.595 120.400 0.001 0.000 2.146 366 K HA 0.120 4.370 4.320 -0.117 0.000 0.220 366 K C -0.327 176.273 176.600 -0.000 0.000 1.227 366 K CA 0.354 56.641 56.287 0.000 0.000 1.185 366 K CB -0.317 32.183 32.500 -0.001 0.000 1.333 366 K HN 0.175 nan 8.250 nan 0.000 0.242 367 M N 1.824 121.424 119.600 0.000 0.000 2.735 367 M HA -0.048 4.362 4.480 -0.117 0.000 0.115 367 M C -1.774 174.526 176.300 -0.000 0.000 0.876 367 M CA -0.166 55.134 55.300 -0.001 0.000 0.642 367 M CB 0.747 33.346 32.600 -0.001 0.000 2.982 367 M HN 0.239 nan 8.290 nan 0.000 0.296 368 D N 5.450 125.850 120.400 -0.000 0.000 2.416 368 D HA 0.341 4.911 4.640 -0.117 0.000 0.240 368 D C -0.349 175.950 176.300 -0.001 0.000 1.250 368 D CA 0.055 54.056 54.000 0.000 0.000 0.967 368 D CB 0.429 41.230 40.800 0.001 0.000 1.059 368 D HN 0.510 nan 8.370 nan 0.000 0.512 369 M N 2.880 122.479 119.600 -0.002 0.000 2.197 369 M HA 0.335 4.745 4.480 -0.117 0.000 0.305 369 M C 0.546 176.844 176.300 -0.004 0.000 1.162 369 M CA -0.182 55.115 55.300 -0.004 0.000 1.099 369 M CB 0.728 33.324 32.600 -0.006 0.000 1.430 369 M HN 0.107 nan 8.290 nan 0.000 0.481 370 R N -0.119 120.377 120.500 -0.007 0.000 2.510 370 R HA 0.378 4.648 4.340 -0.117 0.000 0.294 370 R C -1.226 175.067 176.300 -0.012 0.000 1.056 370 R CA -0.642 55.454 56.100 -0.007 0.000 0.918 370 R CB 0.932 31.229 30.300 -0.006 0.000 1.187 370 R HN 0.702 nan 8.270 nan 0.000 0.437 371 E N 3.632 123.825 120.200 -0.011 0.000 3.142 371 E HA -0.088 4.192 4.350 -0.117 0.000 0.276 371 E C -1.743 174.842 176.600 -0.024 0.000 0.887 371 E CA 0.127 56.516 56.400 -0.017 0.000 0.975 371 E CB 0.371 30.067 29.700 -0.007 0.000 0.937 371 E HN 0.419 nan 8.360 nan 0.000 0.516 372 P HA 0.047 nan 4.420 nan 0.000 0.288 372 P C 0.111 177.389 177.300 -0.036 0.000 1.291 372 P CA -0.013 63.063 63.100 -0.041 0.000 0.766 372 P CB 0.436 32.099 31.700 -0.062 0.000 1.242 373 Q N -2.213 117.568 119.800 -0.033 0.000 1.842 373 Q HA 0.217 4.487 4.340 -0.117 0.000 0.180 373 Q C -1.030 174.958 176.000 -0.020 0.000 0.751 373 Q CA 0.123 55.911 55.803 -0.025 0.000 0.861 373 Q CB 0.180 28.908 28.738 -0.017 0.000 1.223 373 Q HN 0.680 nan 8.270 nan 0.000 0.401 374 C N -4.711 114.578 119.300 -0.018 0.000 3.253 374 C HA 0.436 4.826 4.460 -0.117 0.000 0.362 374 C C 1.259 176.250 174.990 0.003 0.000 1.487 374 C CA -0.639 58.377 59.018 -0.004 0.000 1.179 374 C CB 0.086 27.822 27.740 -0.007 0.000 1.660 374 C HN -0.155 nan 8.230 nan 0.000 0.438 375 V N 1.405 121.333 119.914 0.022 0.000 3.305 375 V HA -0.067 3.983 4.120 -0.117 0.000 0.269 375 V C 1.376 177.472 176.094 0.002 0.000 1.157 375 V CA 2.498 64.815 62.300 0.029 0.000 1.157 375 V CB -1.186 30.668 31.823 0.051 0.000 0.772 375 V HN 0.881 nan 8.190 nan 0.000 0.498 376 D N -0.408 119.988 120.400 -0.006 0.000 2.323 376 D HA -0.041 4.529 4.640 -0.117 0.000 0.218 376 D C 1.724 178.014 176.300 -0.016 0.000 0.973 376 D CA 0.623 54.617 54.000 -0.010 0.000 0.890 376 D CB -0.052 40.742 40.800 -0.009 0.000 1.011 376 D HN 0.373 nan 8.370 nan 0.000 0.499 377 D N -0.111 120.278 120.400 -0.020 0.000 2.144 377 D HA -0.111 4.459 4.640 -0.117 0.000 0.199 377 D C 1.935 178.216 176.300 -0.032 0.000 0.984 377 D CA 0.730 54.715 54.000 -0.024 0.000 0.834 377 D CB 0.207 40.991 40.800 -0.027 0.000 0.955 377 D HN 0.001 nan 8.370 nan 0.000 0.465 378 V N 0.572 120.461 119.914 -0.042 0.000 2.427 378 V HA -0.176 3.874 4.120 -0.117 0.000 0.248 378 V C 2.311 178.378 176.094 -0.044 0.000 1.051 378 V CA 1.085 63.351 62.300 -0.057 0.000 1.048 378 V CB -0.474 31.299 31.823 -0.083 0.000 0.666 378 V HN 0.267 nan 8.190 nan 0.000 0.456 379 L N -0.171 121.032 121.223 -0.032 0.000 2.046 379 L HA -0.157 4.113 4.340 -0.117 0.000 0.208 379 L C 2.737 179.594 176.870 -0.021 0.000 1.077 379 L CA 1.821 56.646 54.840 -0.025 0.000 0.747 379 L CB -0.794 41.255 42.059 -0.017 0.000 0.896 379 L HN 0.366 nan 8.230 nan 0.000 0.432 380 S N 0.048 115.736 115.700 -0.020 0.000 2.351 380 S HA -0.168 4.232 4.470 -0.117 0.000 0.220 380 S C 1.974 176.563 174.600 -0.018 0.000 1.035 380 S CA 1.574 59.764 58.200 -0.017 0.000 1.031 380 S CB -0.241 62.950 63.200 -0.015 0.000 0.928 380 S HN 0.179 nan 8.310 nan 0.000 0.433 381 V N 1.693 121.593 119.914 -0.022 0.000 2.546 381 V HA -0.190 3.860 4.120 -0.117 0.000 0.254 381 V C 2.131 178.212 176.094 -0.021 0.000 1.076 381 V CA 2.290 64.577 62.300 -0.022 0.000 1.087 381 V CB -0.950 30.856 31.823 -0.028 0.000 0.674 381 V HN 0.524 nan 8.190 nan 0.000 0.470 382 D N 0.045 120.431 120.400 -0.023 0.000 2.123 382 D HA -0.037 4.533 4.640 -0.117 0.000 0.200 382 D C 2.173 178.464 176.300 -0.014 0.000 0.976 382 D CA 1.229 55.216 54.000 -0.021 0.000 0.831 382 D CB -0.151 40.634 40.800 -0.026 0.000 0.974 382 D HN 0.371 nan 8.370 nan 0.000 0.469 383 A N 0.084 122.896 122.820 -0.013 0.000 1.969 383 A HA -0.146 4.104 4.320 -0.117 0.000 0.218 383 A C 1.849 179.429 177.584 -0.008 0.000 1.169 383 A CA 1.386 53.418 52.037 -0.009 0.000 0.635 383 A CB -0.477 18.518 19.000 -0.009 0.000 0.810 383 A HN 0.205 nan 8.150 nan 0.000 0.445 384 N N 0.056 118.751 118.700 -0.008 0.000 2.376 384 N HA 0.128 4.798 4.740 -0.117 0.000 0.177 384 N C 1.641 177.147 175.510 -0.006 0.000 1.024 384 N CA 1.146 54.192 53.050 -0.007 0.000 0.893 384 N CB -0.272 38.210 38.487 -0.007 0.000 0.980 384 N HN 0.438 nan 8.380 nan 0.000 0.439 385 A N 1.092 123.907 122.820 -0.007 0.000 1.898 385 A HA 0.015 4.265 4.320 -0.117 0.000 0.214 385 A C 2.105 179.686 177.584 -0.004 0.000 1.183 385 A CA 0.742 52.775 52.037 -0.006 0.000 0.622 385 A CB -0.175 18.820 19.000 -0.008 0.000 0.824 385 A HN 0.106 nan 8.150 nan 0.000 0.444 386 R N -0.576 119.921 120.500 -0.004 0.000 2.081 386 R HA -0.160 4.110 4.340 -0.117 0.000 0.235 386 R C 2.160 178.460 176.300 -0.001 0.000 1.131 386 R CA 1.624 57.723 56.100 -0.002 0.000 0.960 386 R CB -0.285 30.014 30.300 -0.002 0.000 0.856 386 R HN 0.544 nan 8.270 nan 0.000 0.436 387 E N 0.505 120.704 120.200 -0.002 0.000 2.077 387 E HA -0.115 4.165 4.350 -0.117 0.000 0.193 387 E C 1.843 178.442 176.600 -0.000 0.000 0.989 387 E CA 0.943 57.343 56.400 -0.001 0.000 0.800 387 E CB 0.032 29.731 29.700 -0.002 0.000 0.746 387 E HN 0.039 nan 8.360 nan 0.000 0.452 388 V N 0.335 120.248 119.914 -0.001 0.000 2.759 388 V HA -0.171 3.879 4.120 -0.117 0.000 0.256 388 V C 1.998 178.092 176.094 -0.000 0.000 1.080 388 V CA 1.519 63.818 62.300 -0.001 0.000 1.101 388 V CB -0.590 31.232 31.823 -0.002 0.000 0.698 388 V HN 0.373 nan 8.190 nan 0.000 0.477 389 A N -0.069 122.752 122.820 0.000 0.000 1.871 389 A HA -0.014 4.236 4.320 -0.117 0.000 0.211 389 A C 2.365 179.952 177.584 0.005 0.000 1.207 389 A CA 0.819 52.857 52.037 0.002 0.000 0.620 389 A CB -0.383 18.619 19.000 0.002 0.000 0.860 389 A HN 0.368 nan 8.150 nan 0.000 0.450 390 R N -0.064 120.439 120.500 0.005 0.000 2.091 390 R HA -0.103 4.167 4.340 -0.117 0.000 0.238 390 R C 1.850 178.154 176.300 0.006 0.000 1.136 390 R CA 1.490 57.594 56.100 0.007 0.000 0.959 390 R CB -0.106 30.198 30.300 0.005 0.000 0.856 390 R HN 0.247 nan 8.270 nan 0.000 0.437 391 K N 0.278 120.680 120.400 0.004 0.000 2.211 391 K HA -0.089 4.161 4.320 -0.117 0.000 0.203 391 K C 1.722 178.324 176.600 0.003 0.000 1.050 391 K CA 0.878 57.167 56.287 0.003 0.000 0.945 391 K CB 0.112 32.612 32.500 0.002 0.000 0.732 391 K HN 0.210 nan 8.250 nan 0.000 0.451 392 E N 0.516 120.718 120.200 0.003 0.000 2.170 392 E HA -0.039 4.241 4.350 -0.117 0.000 0.191 392 E C 2.070 178.673 176.600 0.006 0.000 0.981 392 E CA 0.362 56.764 56.400 0.003 0.000 0.830 392 E CB 0.096 29.796 29.700 0.001 0.000 0.775 392 E HN -0.061 nan 8.360 nan 0.000 0.470 393 V N 1.537 121.457 119.914 0.009 0.000 2.407 393 V HA -0.280 3.770 4.120 -0.117 0.000 0.248 393 V C 2.476 178.577 176.094 0.013 0.000 1.055 393 V CA 1.474 63.782 62.300 0.015 0.000 1.049 393 V CB -0.487 31.347 31.823 0.019 0.000 0.662 393 V HN 0.282 nan 8.190 nan 0.000 0.455 394 M N -0.630 118.975 119.600 0.009 0.000 2.082 394 M HA -0.224 4.186 4.480 -0.117 0.000 0.258 394 M C 2.386 178.690 176.300 0.006 0.000 1.069 394 M CA 1.794 57.098 55.300 0.007 0.000 1.102 394 M CB -0.627 31.977 32.600 0.005 0.000 1.336 394 M HN 0.173 nan 8.290 nan 0.000 0.404 395 R N 1.261 121.765 120.500 0.005 0.000 2.355 395 R HA -0.088 4.182 4.340 -0.117 0.000 0.219 395 R C 0.132 176.435 176.300 0.005 0.000 1.107 395 R CA 0.830 56.932 56.100 0.004 0.000 1.021 395 R CB -0.387 29.915 30.300 0.003 0.000 0.852 395 R HN 0.405 nan 8.270 nan 0.000 0.475 396 L N 0.981 122.209 121.223 0.008 0.000 2.959 396 L HA 0.366 4.636 4.340 -0.117 0.000 0.236 396 L C 0.021 176.898 176.870 0.011 0.000 1.296 396 L CA -0.490 54.356 54.840 0.010 0.000 1.047 396 L CB 1.089 43.157 42.059 0.014 0.000 1.395 396 L HN -0.003 nan 8.230 nan 0.000 0.492 397 A N 0.000 122.825 122.820 0.008 0.000 2.254 397 A HA 0.000 4.250 4.320 -0.117 0.000 0.244 397 A CA 0.000 52.041 52.037 0.008 0.000 0.836 397 A CB 0.000 19.004 19.000 0.006 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486