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 2atj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFHDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP APFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DFDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 Q N 1.812 121.604 119.800 -0.013 0.000 2.299 1 Q HA 0.595 4.977 4.340 0.069 0.000 0.246 1 Q C -0.767 175.212 176.000 -0.036 0.000 0.935 1 Q CA -0.187 55.604 55.803 -0.020 0.000 0.887 1 Q CB 1.314 30.048 28.738 -0.006 0.000 1.223 1 Q HN 0.739 nan 8.270 nan 0.000 0.439 2 L N 0.875 122.067 121.223 -0.053 0.000 2.417 2 L HA 0.326 4.708 4.340 0.069 0.000 0.268 2 L C 0.709 177.561 176.870 -0.031 0.000 1.158 2 L CA 0.029 54.818 54.840 -0.085 0.000 0.819 2 L CB 0.823 42.833 42.059 -0.081 0.000 1.112 2 L HN 0.508 nan 8.230 nan 0.000 0.458 3 T N 1.793 116.336 114.554 -0.018 0.000 2.912 3 T HA 0.414 4.805 4.350 0.069 0.000 0.299 3 T C -2.237 172.489 174.700 0.044 0.000 1.052 3 T CA -1.611 60.509 62.100 0.033 0.000 0.996 3 T CB 1.999 70.908 68.868 0.068 0.000 1.070 3 T HN 0.260 nan 8.240 nan 0.000 0.465 4 P HA 0.036 nan 4.420 nan 0.000 0.226 4 P C 1.171 178.505 177.300 0.056 0.000 1.153 4 P CA 0.845 63.972 63.100 0.046 0.000 0.777 4 P CB -0.115 31.611 31.700 0.044 0.000 0.794 5 T N -5.965 108.621 114.554 0.053 0.000 3.107 5 T HA 0.075 4.466 4.350 0.069 0.000 0.249 5 T C 1.413 176.118 174.700 0.010 0.000 1.096 5 T CA -0.321 61.799 62.100 0.034 0.000 1.012 5 T CB -1.212 67.663 68.868 0.013 0.000 0.977 5 T HN -0.153 nan 8.240 nan 0.000 0.527 6 F N 2.212 122.059 119.950 -0.171 0.000 2.111 6 F HA -0.171 4.400 4.527 0.074 0.000 0.300 6 F C 1.080 176.630 175.800 -0.416 0.000 1.088 6 F CA 1.407 59.195 58.000 -0.354 0.000 1.243 6 F CB -0.250 38.406 39.000 -0.574 0.000 0.996 6 F HN 0.268 nan 8.300 nan 0.000 0.483 7 Y N -1.002 119.327 120.300 0.048 0.000 2.507 7 Y HA 0.146 4.685 4.550 -0.017 0.000 0.254 7 Y C 1.564 177.437 175.900 -0.046 0.000 1.171 7 Y CA -0.490 57.592 58.100 -0.030 0.000 1.238 7 Y CB -0.682 37.807 38.460 0.049 0.000 1.148 7 Y HN -0.065 nan 8.280 nan 0.000 0.525 8 D N 0.098 120.529 120.400 0.052 0.000 2.221 8 D HA -0.169 4.513 4.640 0.069 0.000 0.204 8 D C 1.480 177.782 176.300 0.004 0.000 0.982 8 D CA 1.296 55.313 54.000 0.027 0.000 0.857 8 D CB 0.137 40.939 40.800 0.004 0.000 0.934 8 D HN 0.369 nan 8.370 nan 0.000 0.475 9 N N -0.939 117.747 118.700 -0.024 0.000 2.545 9 N HA -0.026 4.756 4.740 0.069 0.000 0.190 9 N C 1.733 177.234 175.510 -0.015 0.000 1.043 9 N CA 0.687 53.719 53.050 -0.030 0.000 0.879 9 N CB 0.255 38.706 38.487 -0.060 0.000 1.210 9 N HN 0.117 nan 8.380 nan 0.000 0.437 10 S N -0.812 114.883 115.700 -0.009 0.000 2.436 10 S HA 0.033 4.544 4.470 0.069 0.000 0.228 10 S C 1.267 175.900 174.600 0.054 0.000 1.014 10 S CA 0.105 58.319 58.200 0.024 0.000 0.950 10 S CB -0.002 63.218 63.200 0.035 0.000 0.784 10 S HN 0.302 nan 8.310 nan 0.000 0.504 11 c N 2.668 121.318 118.600 0.084 0.000 3.079 11 c HA 0.442 5.053 4.570 0.069 0.000 0.246 11 c C -2.035 172.076 174.090 0.035 0.000 1.025 11 c CA -1.237 55.107 56.329 0.026 0.000 1.081 11 c CB 0.648 43.124 42.510 -0.056 0.000 1.757 11 c HN 0.308 nan 8.230 nan 0.000 0.646 12 P HA -0.134 nan 4.420 nan 0.000 0.217 12 P C 0.746 178.048 177.300 0.004 0.000 1.148 12 P CA 1.739 64.853 63.100 0.024 0.000 0.828 12 P CB 0.009 31.715 31.700 0.010 0.000 0.783 13 N N -0.904 117.788 118.700 -0.014 0.000 2.235 13 N HA -0.007 4.775 4.740 0.069 0.000 0.209 13 N C 1.353 176.834 175.510 -0.047 0.000 1.122 13 N CA -0.246 52.787 53.050 -0.028 0.000 0.845 13 N CB -1.210 37.261 38.487 -0.027 0.000 1.004 13 N HN -0.030 nan 8.380 nan 0.000 0.499 14 V N -0.081 119.794 119.914 -0.064 0.000 2.392 14 V HA -0.266 3.896 4.120 0.069 0.000 0.249 14 V C 2.256 178.296 176.094 -0.089 0.000 1.059 14 V CA 2.251 64.487 62.300 -0.106 0.000 1.051 14 V CB -0.654 31.050 31.823 -0.198 0.000 0.658 14 V HN 0.468 nan 8.190 nan 0.000 0.455 15 S N 0.187 115.846 115.700 -0.069 0.000 2.370 15 S HA -0.204 4.307 4.470 0.069 0.000 0.226 15 S C 1.814 176.369 174.600 -0.074 0.000 1.033 15 S CA 1.977 60.131 58.200 -0.077 0.000 1.011 15 S CB -0.534 62.624 63.200 -0.069 0.000 0.852 15 S HN 0.790 nan 8.310 nan 0.000 0.457 16 N N 1.151 119.817 118.700 -0.058 0.000 2.244 16 N HA 0.052 4.834 4.740 0.069 0.000 0.183 16 N C 1.708 177.189 175.510 -0.049 0.000 1.016 16 N CA 1.033 54.053 53.050 -0.050 0.000 0.866 16 N CB -0.429 38.035 38.487 -0.038 0.000 0.980 16 N HN 0.458 nan 8.380 nan 0.000 0.430 17 I N 0.280 120.818 120.570 -0.053 0.000 2.252 17 I HA -0.192 4.019 4.170 0.069 0.000 0.245 17 I C 2.077 178.161 176.117 -0.054 0.000 1.102 17 I CA 0.649 61.919 61.300 -0.051 0.000 1.385 17 I CB -0.154 37.813 38.000 -0.056 0.000 1.064 17 I HN -0.105 nan 8.210 nan 0.000 0.414 18 V N 0.795 120.669 119.914 -0.068 0.000 2.295 18 V HA -0.289 3.873 4.120 0.069 0.000 0.246 18 V C 2.649 178.703 176.094 -0.065 0.000 1.049 18 V CA 1.973 64.230 62.300 -0.071 0.000 1.024 18 V CB -0.729 31.039 31.823 -0.091 0.000 0.648 18 V HN 0.407 nan 8.190 nan 0.000 0.447 19 R N 0.018 120.477 120.500 -0.068 0.000 2.083 19 R HA -0.215 4.167 4.340 0.069 0.000 0.237 19 R C 2.058 178.332 176.300 -0.044 0.000 1.137 19 R CA 2.246 58.309 56.100 -0.061 0.000 0.951 19 R CB -0.433 29.830 30.300 -0.062 0.000 0.851 19 R HN 0.501 nan 8.270 nan 0.000 0.434 20 D N -0.501 119.876 120.400 -0.039 0.000 2.149 20 D HA -0.123 4.558 4.640 0.069 0.000 0.198 20 D C 1.749 178.033 176.300 -0.027 0.000 0.990 20 D CA 1.714 55.696 54.000 -0.029 0.000 0.839 20 D CB -0.362 40.421 40.800 -0.027 0.000 0.948 20 D HN 0.293 nan 8.370 nan 0.000 0.460 21 T N 0.794 115.329 114.554 -0.031 0.000 2.737 21 T HA -0.050 4.341 4.350 0.069 0.000 0.265 21 T C 2.224 176.908 174.700 -0.027 0.000 1.038 21 T CA 0.585 62.669 62.100 -0.027 0.000 1.144 21 T CB -0.150 68.700 68.868 -0.031 0.000 0.866 21 T HN 0.163 nan 8.240 nan 0.000 0.434 22 I N 0.786 121.337 120.570 -0.032 0.000 2.252 22 I HA -0.135 4.077 4.170 0.069 0.000 0.245 22 I C 2.482 178.587 176.117 -0.020 0.000 1.102 22 I CA 0.776 62.058 61.300 -0.029 0.000 1.385 22 I CB -0.521 37.458 38.000 -0.036 0.000 1.064 22 I HN 0.071 nan 8.210 nan 0.000 0.414 23 V N 1.471 121.373 119.914 -0.019 0.000 2.287 23 V HA -0.304 3.857 4.120 0.069 0.000 0.248 23 V C 2.214 178.303 176.094 -0.008 0.000 1.053 23 V CA 2.073 64.366 62.300 -0.011 0.000 1.027 23 V CB -0.832 30.983 31.823 -0.012 0.000 0.646 23 V HN 0.467 nan 8.190 nan 0.000 0.447 24 N N -0.085 118.608 118.700 -0.011 0.000 2.120 24 N HA -0.179 4.603 4.740 0.069 0.000 0.188 24 N C 1.916 177.421 175.510 -0.007 0.000 1.024 24 N CA 1.545 54.590 53.050 -0.008 0.000 0.852 24 N CB -0.324 38.157 38.487 -0.010 0.000 1.003 24 N HN 0.570 nan 8.380 nan 0.000 0.424 25 E N 1.042 121.235 120.200 -0.011 0.000 2.106 25 E HA 0.021 4.412 4.350 0.069 0.000 0.192 25 E C 2.011 178.605 176.600 -0.010 0.000 0.984 25 E CA 0.528 56.921 56.400 -0.012 0.000 0.806 25 E CB -0.330 29.359 29.700 -0.019 0.000 0.750 25 E HN 0.268 nan 8.360 nan 0.000 0.458 26 L N 0.165 121.384 121.223 -0.007 0.000 2.129 26 L HA -0.204 4.178 4.340 0.069 0.000 0.212 26 L C 2.568 179.440 176.870 0.004 0.000 1.087 26 L CA 1.267 56.107 54.840 -0.001 0.000 0.757 26 L CB -0.277 41.786 42.059 0.008 0.000 0.896 26 L HN 0.139 nan 8.230 nan 0.000 0.434 27 R N -0.538 119.963 120.500 0.003 0.000 2.105 27 R HA -0.148 4.234 4.340 0.069 0.000 0.239 27 R C 2.327 178.629 176.300 0.004 0.000 1.135 27 R CA 1.852 57.954 56.100 0.004 0.000 0.967 27 R CB -0.235 30.066 30.300 0.003 0.000 0.861 27 R HN 0.482 nan 8.270 nan 0.000 0.442 28 S N -1.136 114.565 115.700 0.001 0.000 2.497 28 S HA 0.022 4.534 4.470 0.069 0.000 0.218 28 S C 0.182 174.781 174.600 -0.001 0.000 1.023 28 S CA -0.230 57.971 58.200 0.001 0.000 0.913 28 S CB 0.561 63.761 63.200 0.000 0.000 0.800 28 S HN 0.070 nan 8.310 nan 0.000 0.505 29 D N 1.983 122.381 120.400 -0.005 0.000 2.346 29 D HA 0.352 5.034 4.640 0.069 0.000 0.255 29 D C -2.307 173.986 176.300 -0.012 0.000 1.276 29 D CA -2.161 51.833 54.000 -0.010 0.000 0.941 29 D CB 1.771 42.560 40.800 -0.018 0.000 1.199 29 D HN -0.059 nan 8.370 nan 0.000 0.537 30 P HA -0.087 nan 4.420 nan 0.000 0.231 30 P C 1.097 178.390 177.300 -0.012 0.000 1.158 30 P CA 0.377 63.480 63.100 0.005 0.000 0.763 30 P CB 0.361 32.072 31.700 0.018 0.000 0.805 31 R N -0.538 119.940 120.500 -0.037 0.000 2.280 31 R HA 0.078 4.460 4.340 0.069 0.000 0.195 31 R C 2.015 178.241 176.300 -0.123 0.000 0.935 31 R CA -0.118 55.932 56.100 -0.082 0.000 1.033 31 R CB -0.499 29.764 30.300 -0.062 0.000 0.964 31 R HN -0.041 nan 8.270 nan 0.000 0.489 32 I N 1.478 121.997 120.570 -0.086 0.000 2.248 32 I HA -0.252 3.960 4.170 0.069 0.000 0.248 32 I C 2.004 178.053 176.117 -0.113 0.000 1.107 32 I CA 1.609 62.853 61.300 -0.093 0.000 1.373 32 I CB -0.299 37.664 38.000 -0.061 0.000 1.055 32 I HN 0.244 nan 8.210 nan 0.000 0.418 33 A N 0.214 122.975 122.820 -0.098 0.000 1.902 33 A HA -0.121 4.241 4.320 0.069 0.000 0.217 33 A C 2.506 179.966 177.584 -0.207 0.000 1.181 33 A CA 1.976 53.976 52.037 -0.062 0.000 0.623 33 A CB -1.287 17.760 19.000 0.079 0.000 0.818 33 A HN 0.531 nan 8.150 nan 0.000 0.443 34 A N -0.547 121.929 122.820 -0.573 0.000 1.873 34 A HA -0.049 4.312 4.320 0.069 0.000 0.215 34 A C 2.442 179.822 177.584 -0.340 0.000 1.186 34 A CA 2.020 53.514 52.037 -0.905 0.000 0.616 34 A CB -0.918 17.470 19.000 -1.020 0.000 0.823 34 A HN 0.463 nan 8.150 nan 0.000 0.442 35 S N -0.017 115.539 115.700 -0.241 0.000 2.370 35 S HA -0.139 4.373 4.470 0.069 0.000 0.226 35 S C 1.805 176.317 174.600 -0.147 0.000 1.033 35 S CA 1.571 59.668 58.200 -0.172 0.000 1.011 35 S CB -0.508 62.593 63.200 -0.164 0.000 0.852 35 S HN 0.534 nan 8.310 nan 0.000 0.457 36 I N 0.948 121.447 120.570 -0.119 0.000 2.252 36 I HA -0.161 4.050 4.170 0.069 0.000 0.245 36 I C 2.330 178.452 176.117 0.009 0.000 1.102 36 I CA 0.757 62.013 61.300 -0.073 0.000 1.385 36 I CB -0.327 37.637 38.000 -0.060 0.000 1.064 36 I HN 0.242 nan 8.210 nan 0.000 0.414 37 L N 1.165 122.421 121.223 0.055 0.000 2.042 37 L HA -0.225 4.157 4.340 0.069 0.000 0.210 37 L C 2.611 179.584 176.870 0.173 0.000 1.076 37 L CA 1.849 56.793 54.840 0.175 0.000 0.749 37 L CB -0.731 41.510 42.059 0.302 0.000 0.893 37 L HN 0.104 nan 8.230 nan 0.000 0.432 38 R N -0.706 119.833 120.500 0.065 0.000 2.096 38 R HA -0.132 4.249 4.340 0.069 0.000 0.235 38 R C 2.296 178.560 176.300 -0.059 0.000 1.127 38 R CA 1.620 57.722 56.100 0.004 0.000 0.968 38 R CB -0.309 29.924 30.300 -0.112 0.000 0.861 38 R HN 0.482 nan 8.270 nan 0.000 0.440 39 L N -0.457 120.741 121.223 -0.042 0.000 2.083 39 L HA -0.205 4.177 4.340 0.069 0.000 0.209 39 L C 2.523 179.462 176.870 0.114 0.000 1.083 39 L CA 1.538 56.373 54.840 -0.009 0.000 0.752 39 L CB -0.576 41.447 42.059 -0.059 0.000 0.899 39 L HN 0.365 nan 8.230 nan 0.000 0.433 40 H N -0.264 118.840 119.070 0.057 0.000 2.357 40 H HA -0.244 4.355 4.556 0.072 0.000 0.301 40 H C 1.908 177.332 175.328 0.159 0.000 1.082 40 H CA 1.701 57.807 56.048 0.097 0.000 1.342 40 H CB -0.202 29.617 29.762 0.095 0.000 1.389 40 H HN 0.268 nan 8.280 nan 0.000 0.511 41 F N 0.653 120.564 119.950 -0.066 0.000 2.102 41 F HA -0.170 4.398 4.527 0.068 0.000 0.298 41 F C 2.139 177.935 175.800 -0.006 0.000 1.105 41 F CA 2.105 60.029 58.000 -0.128 0.000 1.239 41 F CB -0.983 37.939 39.000 -0.131 0.000 0.991 41 F HN 0.345 nan 8.300 nan 0.000 0.474 42 H N -1.421 117.381 119.070 -0.447 0.000 2.521 42 H HA -0.116 4.481 4.556 0.069 0.000 0.286 42 H C 1.586 176.790 175.328 -0.206 0.000 1.034 42 H CA 0.695 56.452 56.048 -0.485 0.000 1.278 42 H CB 0.033 29.630 29.762 -0.275 0.000 1.386 42 H HN 0.348 nan 8.280 nan 0.000 0.567 43 D N 0.325 120.735 120.400 0.016 0.000 2.106 43 D HA -0.113 4.568 4.640 0.069 0.000 0.203 43 D C 2.227 178.522 176.300 -0.010 0.000 0.977 43 D CA 0.855 54.878 54.000 0.038 0.000 0.844 43 D CB -0.526 40.326 40.800 0.087 0.000 1.002 43 D HN 0.211 nan 8.370 nan 0.000 0.461 44 c N 0.004 118.567 118.600 -0.062 0.000 2.403 44 c HA -0.122 4.489 4.570 0.069 0.000 0.279 44 c C 2.483 176.583 174.090 0.015 0.000 1.269 44 c CA 0.289 56.592 56.329 -0.044 0.000 1.774 44 c CB -1.570 40.880 42.510 -0.100 0.000 1.993 44 c HN 0.299 nan 8.230 nan 0.000 0.496 45 F N 0.352 120.153 119.950 -0.248 0.000 2.748 45 F HA 0.124 4.691 4.527 0.068 0.000 0.299 45 F C 0.887 176.558 175.800 -0.215 0.000 1.154 45 F CA 0.705 58.548 58.000 -0.262 0.000 1.446 45 F CB 0.011 38.766 39.000 -0.409 0.000 1.112 45 F HN -0.045 nan 8.300 nan 0.000 0.584 46 V N 0.478 120.365 119.914 -0.046 0.000 2.305 46 V HA 0.227 4.389 4.120 0.069 0.000 0.275 46 V C 0.149 176.157 176.094 -0.144 0.000 1.020 46 V CA -0.859 61.392 62.300 -0.081 0.000 0.811 46 V CB 0.730 32.546 31.823 -0.011 0.000 1.031 46 V HN 0.315 nan 8.190 nan 0.000 0.439 47 N N 3.477 122.019 118.700 -0.263 0.000 2.741 47 N HA -0.155 4.626 4.740 0.069 0.000 0.251 47 N C 0.401 175.789 175.510 -0.203 0.000 1.112 47 N CA 1.817 54.651 53.050 -0.359 0.000 0.750 47 N CB -0.771 37.270 38.487 -0.744 0.000 1.119 47 N HN 1.678 nan 8.380 nan 0.000 0.561 48 G N -1.926 106.785 108.800 -0.148 0.000 2.756 48 G HA2 -0.238 3.764 3.960 0.069 0.000 0.678 48 G HA3 -0.238 3.764 3.960 0.069 0.000 0.678 48 G C 0.023 174.897 174.900 -0.043 0.000 1.349 48 G CA -0.428 44.613 45.100 -0.098 0.000 0.847 48 G HN 0.799 nan 8.290 nan 0.000 0.548 49 c N 1.392 119.980 118.600 -0.019 0.000 2.305 49 c HA 0.475 5.087 4.570 0.069 0.000 0.378 49 c C 0.965 175.083 174.090 0.046 0.000 1.047 49 c CA 0.162 56.509 56.329 0.031 0.000 1.385 49 c CB -1.286 41.272 42.510 0.080 0.000 1.825 49 c HN 0.791 nan 8.230 nan 0.000 0.508 50 D N 0.553 120.984 120.400 0.052 0.000 2.563 50 D HA 0.250 4.931 4.640 0.069 0.000 0.237 50 D C 1.101 177.446 176.300 0.074 0.000 1.282 50 D CA 0.269 54.304 54.000 0.058 0.000 0.816 50 D CB -0.209 40.627 40.800 0.061 0.000 1.066 50 D HN 0.584 nan 8.370 nan 0.000 0.501 51 A N 0.712 123.585 122.820 0.088 0.000 2.847 51 A HA -0.289 4.072 4.320 0.069 0.000 0.263 51 A C 1.875 179.507 177.584 0.081 0.000 1.391 51 A CA 1.430 53.523 52.037 0.093 0.000 0.866 51 A CB -2.612 16.435 19.000 0.080 0.000 1.057 51 A HN 0.779 nan 8.150 nan 0.000 0.673 52 S N -0.634 115.119 115.700 0.088 0.000 2.399 52 S HA -0.074 4.437 4.470 0.069 0.000 0.231 52 S C 1.712 176.339 174.600 0.045 0.000 1.022 52 S CA 1.235 59.466 58.200 0.053 0.000 0.983 52 S CB -0.500 62.807 63.200 0.178 0.000 0.803 52 S HN 1.249 nan 8.310 nan 0.000 0.480 53 I N 0.784 121.412 120.570 0.097 0.000 2.614 53 I HA -0.000 4.212 4.170 0.069 0.000 0.258 53 I C 1.651 177.840 176.117 0.119 0.000 1.189 53 I CA 0.946 62.318 61.300 0.120 0.000 1.462 53 I CB -0.044 38.064 38.000 0.179 0.000 1.092 53 I HN 0.321 nan 8.210 nan 0.000 0.442 54 L N 0.464 121.758 121.223 0.117 0.000 2.492 54 L HA 0.060 4.441 4.340 0.069 0.000 0.223 54 L C 0.763 177.637 176.870 0.008 0.000 1.132 54 L CA -0.018 54.883 54.840 0.101 0.000 0.850 54 L CB -0.302 41.841 42.059 0.141 0.000 0.966 54 L HN 0.124 nan 8.230 nan 0.000 0.454 55 L N 0.620 121.855 121.223 0.020 0.000 2.416 55 L HA 0.059 4.441 4.340 0.069 0.000 0.272 55 L C 0.105 176.991 176.870 0.026 0.000 1.161 55 L CA -0.047 54.825 54.840 0.054 0.000 0.845 55 L CB 0.316 42.447 42.059 0.119 0.000 1.119 55 L HN 0.018 nan 8.230 nan 0.000 0.464 56 D N 1.866 122.271 120.400 0.008 0.000 2.348 56 D HA 0.077 4.758 4.640 0.069 0.000 0.249 56 D C 0.152 176.434 176.300 -0.031 0.000 1.110 56 D CA -0.330 53.642 54.000 -0.047 0.000 0.967 56 D CB 0.720 41.480 40.800 -0.067 0.000 1.139 56 D HN 0.427 nan 8.370 nan 0.000 0.466 57 N N -0.076 118.582 118.700 -0.071 0.000 2.407 57 N HA -0.004 4.777 4.740 0.069 0.000 0.250 57 N C -0.154 175.213 175.510 -0.237 0.000 1.236 57 N CA 0.667 53.645 53.050 -0.119 0.000 0.879 57 N CB 0.545 38.981 38.487 -0.085 0.000 1.088 57 N HN 0.427 nan 8.380 nan 0.000 0.450 58 T N -1.684 112.613 114.554 -0.428 0.000 2.804 58 T HA 0.257 4.649 4.350 0.069 0.000 0.290 58 T C 1.187 175.663 174.700 -0.372 0.000 1.099 58 T CA -0.445 61.367 62.100 -0.479 0.000 1.011 58 T CB 1.031 69.402 68.868 -0.828 0.000 1.291 58 T HN 0.464 nan 8.240 nan 0.000 0.523 59 T N -1.446 112.937 114.554 -0.284 0.000 3.088 59 T HA 0.106 4.497 4.350 0.069 0.000 0.259 59 T C 1.753 176.350 174.700 -0.172 0.000 1.122 59 T CA 0.826 62.818 62.100 -0.180 0.000 1.095 59 T CB -0.484 68.313 68.868 -0.119 0.000 0.930 59 T HN 0.448 nan 8.240 nan 0.000 0.508 60 S N 0.915 116.458 115.700 -0.262 0.000 2.456 60 S HA 0.394 4.905 4.470 0.069 0.000 0.224 60 S C 0.102 174.686 174.600 -0.028 0.000 1.035 60 S CA -0.291 57.831 58.200 -0.129 0.000 0.940 60 S CB -0.184 62.978 63.200 -0.062 0.000 0.799 60 S HN 0.794 nan 8.310 nan 0.000 0.508 61 F N -0.266 119.646 119.950 -0.063 0.000 2.654 61 F HA 0.697 5.265 4.527 0.069 0.000 0.308 61 F C -0.859 174.896 175.800 -0.074 0.000 1.108 61 F CA -1.699 56.253 58.000 -0.080 0.000 0.957 61 F CB 0.909 39.828 39.000 -0.135 0.000 1.309 61 F HN -0.408 nan 8.300 nan 0.000 0.446 62 R N 0.675 121.292 120.500 0.195 0.000 2.457 62 R HA 0.487 4.869 4.340 0.069 0.000 0.284 62 R C -0.101 176.306 176.300 0.177 0.000 1.024 62 R CA -0.740 55.427 56.100 0.112 0.000 1.025 62 R CB 1.549 31.890 30.300 0.069 0.000 1.063 62 R HN 0.878 nan 8.270 nan 0.000 0.493 63 T N 0.497 115.114 114.554 0.105 0.000 2.918 63 T HA 0.007 4.399 4.350 0.069 0.000 0.302 63 T C 0.916 175.648 174.700 0.053 0.000 1.045 63 T CA -0.115 62.034 62.100 0.082 0.000 1.114 63 T CB 0.636 69.510 68.868 0.010 0.000 0.965 63 T HN 0.582 nan 8.240 nan 0.000 0.540 64 E N 2.098 122.323 120.200 0.042 0.000 2.418 64 E HA -0.027 4.364 4.350 0.069 0.000 0.197 64 E C 1.815 178.450 176.600 0.058 0.000 1.026 64 E CA 0.492 56.924 56.400 0.053 0.000 0.862 64 E CB 0.172 29.908 29.700 0.061 0.000 0.799 64 E HN 0.627 nan 8.360 nan 0.000 0.518 65 K N 0.631 121.044 120.400 0.023 0.000 2.442 65 K HA -0.107 4.255 4.320 0.069 0.000 0.198 65 K C 0.789 177.426 176.600 0.061 0.000 1.042 65 K CA 0.754 57.054 56.287 0.022 0.000 0.958 65 K CB 0.198 32.620 32.500 -0.130 0.000 0.766 65 K HN 0.023 nan 8.250 nan 0.000 0.474 66 D N 0.349 120.785 120.400 0.059 0.000 2.350 66 D HA 0.068 4.750 4.640 0.069 0.000 0.213 66 D C 0.184 176.551 176.300 0.111 0.000 1.031 66 D CA 0.120 54.167 54.000 0.079 0.000 0.861 66 D CB 0.196 41.032 40.800 0.061 0.000 0.926 66 D HN 0.123 nan 8.370 nan 0.000 0.520 67 A N 0.663 123.548 122.820 0.108 0.000 2.466 67 A HA 0.135 4.497 4.320 0.069 0.000 0.238 67 A C -0.066 177.629 177.584 0.186 0.000 1.074 67 A CA -0.331 51.784 52.037 0.130 0.000 0.774 67 A CB -0.108 18.937 19.000 0.076 0.000 1.015 67 A HN 0.121 nan 8.150 nan 0.000 0.498 68 F N 1.911 121.898 119.950 0.062 0.000 2.533 68 F HA 0.443 5.012 4.527 0.070 0.000 0.378 68 F C 1.263 177.093 175.800 0.050 0.000 1.070 68 F CA 0.923 58.976 58.000 0.088 0.000 1.172 68 F CB -0.070 38.992 39.000 0.103 0.000 1.085 68 F HN 1.084 nan 8.300 nan 0.000 0.552 69 G N 4.389 113.010 108.800 -0.297 0.000 2.352 69 G HA2 -0.290 3.711 3.960 0.069 0.000 0.204 69 G HA3 -0.290 3.711 3.960 0.069 0.000 0.204 69 G C 0.951 175.854 174.900 0.004 0.000 1.004 69 G CA 0.216 45.126 45.100 -0.317 0.000 0.648 69 G HN 0.555 nan 8.290 nan 0.000 0.491 70 N N 0.894 119.638 118.700 0.072 0.000 2.571 70 N HA 0.381 5.163 4.740 0.069 0.000 0.195 70 N C 1.353 176.966 175.510 0.173 0.000 1.040 70 N CA 0.899 54.051 53.050 0.170 0.000 0.890 70 N CB -0.157 38.434 38.487 0.173 0.000 1.233 70 N HN 0.812 nan 8.380 nan 0.000 0.435 71 A N 1.761 124.676 122.820 0.159 0.000 2.566 71 A HA 0.076 4.438 4.320 0.069 0.000 0.245 71 A C 0.305 177.989 177.584 0.166 0.000 1.056 71 A CA 0.010 52.142 52.037 0.158 0.000 0.757 71 A CB -0.410 18.689 19.000 0.164 0.000 0.979 71 A HN 0.434 nan 8.150 nan 0.000 0.508 72 N N 0.767 119.555 118.700 0.147 0.000 2.721 72 N HA -0.177 4.605 4.740 0.069 0.000 0.249 72 N C 0.528 176.128 175.510 0.150 0.000 1.072 72 N CA 1.531 54.661 53.050 0.133 0.000 0.710 72 N CB -1.092 37.465 38.487 0.116 0.000 0.993 72 N HN 0.811 nan 8.380 nan 0.000 0.547 73 S N -2.280 113.515 115.700 0.158 0.000 3.916 73 S HA 0.441 4.952 4.470 0.069 0.000 0.231 73 S C 0.268 174.933 174.600 0.108 0.000 1.161 73 S CA 0.579 58.870 58.200 0.151 0.000 0.938 73 S CB -0.067 63.234 63.200 0.169 0.000 1.170 73 S HN 0.498 nan 8.310 nan 0.000 0.508 74 A N 2.492 125.393 122.820 0.135 0.000 2.407 74 A HA 0.697 5.059 4.320 0.069 0.000 0.248 74 A C 0.177 177.781 177.584 0.034 0.000 1.082 74 A CA -0.149 51.934 52.037 0.077 0.000 0.785 74 A CB 0.057 19.184 19.000 0.212 0.000 1.020 74 A HN 0.739 nan 8.150 nan 0.000 0.489 75 R N -0.317 120.046 120.500 -0.228 0.000 2.747 75 R HA 0.726 5.108 4.340 0.069 0.000 0.272 75 R C 0.421 176.408 176.300 -0.523 0.000 1.032 75 R CA -0.520 55.410 56.100 -0.283 0.000 0.896 75 R CB 0.527 30.778 30.300 -0.082 0.000 1.253 75 R HN 1.988 nan 8.270 nan 0.000 0.461 76 G N -0.491 108.101 108.800 -0.346 0.000 2.176 76 G HA2 -0.256 3.746 3.960 0.069 0.000 0.232 76 G HA3 -0.256 3.746 3.960 0.069 0.000 0.232 76 G C 0.243 174.997 174.900 -0.244 0.000 0.986 76 G CA 0.204 45.141 45.100 -0.272 0.000 0.643 76 G HN 0.421 nan 8.290 nan 0.000 0.522 77 F N 1.543 121.501 119.950 0.013 0.000 2.120 77 F HA 0.023 4.590 4.527 0.067 0.000 0.300 77 F C 0.658 176.464 175.800 0.010 0.000 1.095 77 F CA 2.089 60.099 58.000 0.016 0.000 1.249 77 F CB -1.580 37.433 39.000 0.022 0.000 0.995 77 F HN 0.250 nan 8.300 nan 0.000 0.480 78 P HA -0.095 nan 4.420 nan 0.000 0.220 78 P C 1.858 179.188 177.300 0.050 0.000 1.148 78 P CA 1.089 64.247 63.100 0.095 0.000 0.803 78 P CB -0.043 31.701 31.700 0.073 0.000 0.782 79 V N -0.156 119.772 119.914 0.023 0.000 2.453 79 V HA -0.182 3.980 4.120 0.069 0.000 0.247 79 V C 2.312 178.407 176.094 0.002 0.000 1.048 79 V CA 1.365 63.664 62.300 -0.002 0.000 1.049 79 V CB -0.989 30.816 31.823 -0.030 0.000 0.672 79 V HN 0.041 nan 8.190 nan 0.000 0.457 80 I N 0.302 120.882 120.570 0.015 0.000 2.286 80 I HA -0.182 4.029 4.170 0.069 0.000 0.248 80 I C 2.281 178.419 176.117 0.036 0.000 1.115 80 I CA 1.525 62.841 61.300 0.026 0.000 1.392 80 I CB -1.221 36.818 38.000 0.065 0.000 1.065 80 I HN 0.345 nan 8.210 nan 0.000 0.418 81 D N 0.735 121.167 120.400 0.054 0.000 2.117 81 D HA -0.153 4.528 4.640 0.069 0.000 0.197 81 D C 2.352 178.664 176.300 0.020 0.000 0.987 81 D CA 1.023 55.048 54.000 0.043 0.000 0.829 81 D CB -0.166 40.665 40.800 0.051 0.000 0.961 81 D HN 0.319 nan 8.370 nan 0.000 0.460 82 R N -0.129 120.380 120.500 0.015 0.000 2.081 82 R HA -0.040 4.342 4.340 0.069 0.000 0.235 82 R C 2.448 178.744 176.300 -0.007 0.000 1.131 82 R CA 0.771 56.873 56.100 0.003 0.000 0.960 82 R CB -0.247 30.053 30.300 0.000 0.000 0.856 82 R HN 0.230 nan 8.270 nan 0.000 0.436 83 M N 0.379 119.972 119.600 -0.011 0.000 2.067 83 M HA -0.211 4.311 4.480 0.069 0.000 0.260 83 M C 2.278 178.562 176.300 -0.027 0.000 1.069 83 M CA 1.656 56.942 55.300 -0.024 0.000 1.117 83 M CB -0.089 32.493 32.600 -0.029 0.000 1.334 83 M HN -0.146 nan 8.290 nan 0.000 0.407 84 K N 0.528 120.918 120.400 -0.015 0.000 2.057 84 K HA -0.084 4.277 4.320 0.069 0.000 0.207 84 K C 1.666 178.256 176.600 -0.016 0.000 1.049 84 K CA 1.881 58.159 56.287 -0.016 0.000 0.931 84 K CB -0.520 31.981 32.500 0.002 0.000 0.714 84 K HN 0.311 nan 8.250 nan 0.000 0.440 85 A N 0.530 123.345 122.820 -0.008 0.000 1.902 85 A HA -0.065 4.297 4.320 0.069 0.000 0.217 85 A C 2.397 179.972 177.584 -0.015 0.000 1.181 85 A CA 2.131 54.163 52.037 -0.008 0.000 0.623 85 A CB -1.132 17.866 19.000 -0.003 0.000 0.818 85 A HN 0.444 nan 8.150 nan 0.000 0.443 86 A N -0.670 122.139 122.820 -0.020 0.000 1.902 86 A HA 0.013 4.374 4.320 0.069 0.000 0.217 86 A C 2.220 179.784 177.584 -0.033 0.000 1.181 86 A CA 1.785 53.807 52.037 -0.024 0.000 0.623 86 A CB -0.890 18.095 19.000 -0.027 0.000 0.818 86 A HN 0.404 nan 8.150 nan 0.000 0.443 87 V N 0.209 120.097 119.914 -0.044 0.000 2.427 87 V HA -0.175 3.986 4.120 0.069 0.000 0.248 87 V C 2.483 178.547 176.094 -0.050 0.000 1.051 87 V CA 1.933 64.196 62.300 -0.061 0.000 1.048 87 V CB -0.680 31.091 31.823 -0.087 0.000 0.666 87 V HN 0.487 nan 8.190 nan 0.000 0.456 88 E N 0.437 120.616 120.200 -0.035 0.000 2.153 88 E HA -0.132 4.259 4.350 0.069 0.000 0.194 88 E C 2.456 179.045 176.600 -0.019 0.000 0.988 88 E CA 1.481 57.867 56.400 -0.023 0.000 0.811 88 E CB -0.234 29.458 29.700 -0.013 0.000 0.746 88 E HN 0.627 nan 8.360 nan 0.000 0.466 89 S N 0.807 116.496 115.700 -0.019 0.000 2.387 89 S HA -0.050 4.461 4.470 0.069 0.000 0.226 89 S C 2.077 176.666 174.600 -0.017 0.000 1.026 89 S CA 0.955 59.145 58.200 -0.015 0.000 0.972 89 S CB -0.016 63.175 63.200 -0.014 0.000 0.814 89 S HN 0.369 nan 8.310 nan 0.000 0.477 90 A N 0.153 122.958 122.820 -0.024 0.000 1.898 90 A HA 0.092 4.454 4.320 0.069 0.000 0.214 90 A C 1.068 178.637 177.584 -0.025 0.000 1.183 90 A CA 0.666 52.688 52.037 -0.025 0.000 0.622 90 A CB -0.256 18.725 19.000 -0.033 0.000 0.824 90 A HN 0.563 nan 8.150 nan 0.000 0.444 91 c N 0.352 118.933 118.600 -0.032 0.000 3.164 91 c HA 0.433 5.045 4.570 0.069 0.000 0.250 91 c C -2.923 171.155 174.090 -0.020 0.000 1.151 91 c CA -1.746 54.568 56.329 -0.027 0.000 1.449 91 c CB 0.166 42.650 42.510 -0.044 0.000 1.825 91 c HN 0.258 nan 8.230 nan 0.000 0.478 92 P HA 0.097 nan 4.420 nan 0.000 0.264 92 P C 0.244 177.550 177.300 0.010 0.000 1.183 92 P CA 0.612 63.712 63.100 -0.001 0.000 0.763 92 P CB 0.257 31.958 31.700 0.002 0.000 0.807 93 R N 0.562 121.070 120.500 0.014 0.000 3.301 93 R HA -0.183 4.199 4.340 0.069 0.000 0.249 93 R C 0.351 176.682 176.300 0.052 0.000 0.964 93 R CA 0.894 57.013 56.100 0.030 0.000 0.653 93 R CB -2.897 27.422 30.300 0.031 0.000 1.043 93 R HN 0.503 nan 8.270 nan 0.000 0.454 94 T N -1.595 112.987 114.554 0.047 0.000 3.098 94 T HA 0.135 4.526 4.350 0.069 0.000 0.246 94 T C 0.619 175.409 174.700 0.150 0.000 0.983 94 T CA 0.431 62.591 62.100 0.100 0.000 1.094 94 T CB 0.691 69.595 68.868 0.060 0.000 1.035 94 T HN 0.089 nan 8.240 nan 0.000 0.456 95 V N 4.252 124.142 119.914 -0.041 0.000 2.383 95 V HA 0.475 4.637 4.120 0.069 0.000 0.275 95 V C 0.478 176.572 176.094 0.001 0.000 1.036 95 V CA -1.141 61.065 62.300 -0.157 0.000 0.889 95 V CB 0.974 32.530 31.823 -0.446 0.000 0.985 95 V HN 0.568 nan 8.190 nan 0.000 0.459 96 S N 3.255 119.021 115.700 0.110 0.000 2.584 96 S HA 0.061 4.573 4.470 0.069 0.000 0.270 96 S C 1.181 175.808 174.600 0.044 0.000 1.346 96 S CA -0.377 57.874 58.200 0.084 0.000 1.018 96 S CB 0.848 64.110 63.200 0.102 0.000 0.899 96 S HN 0.724 nan 8.310 nan 0.000 0.542 97 c N 1.267 119.893 118.600 0.044 0.000 2.450 97 c HA 0.097 4.708 4.570 0.069 0.000 0.279 97 c C 3.111 177.233 174.090 0.053 0.000 1.335 97 c CA 0.743 57.097 56.329 0.041 0.000 1.749 97 c CB -2.070 40.471 42.510 0.052 0.000 1.963 97 c HN 1.004 nan 8.230 nan 0.000 0.501 98 A N 0.822 123.680 122.820 0.063 0.000 1.902 98 A HA -0.214 4.147 4.320 0.069 0.000 0.217 98 A C 1.806 179.431 177.584 0.069 0.000 1.181 98 A CA 2.201 54.284 52.037 0.077 0.000 0.623 98 A CB -0.550 18.488 19.000 0.064 0.000 0.818 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 D N -0.781 119.656 120.400 0.062 0.000 2.149 99 D HA -0.064 4.617 4.640 0.069 0.000 0.201 99 D C 1.833 178.137 176.300 0.006 0.000 0.972 99 D CA 0.797 54.837 54.000 0.066 0.000 0.835 99 D CB -0.279 40.636 40.800 0.192 0.000 0.966 99 D HN 0.297 nan 8.370 nan 0.000 0.476 100 L N 0.517 121.733 121.223 -0.012 0.000 2.017 100 L HA -0.126 4.256 4.340 0.069 0.000 0.208 100 L C 2.067 178.901 176.870 -0.061 0.000 1.073 100 L CA 1.246 56.055 54.840 -0.052 0.000 0.745 100 L CB -0.576 41.458 42.059 -0.042 0.000 0.894 100 L HN 0.032 nan 8.230 nan 0.000 0.432 101 L N -1.221 119.987 121.223 -0.025 0.000 2.131 101 L HA -0.157 4.225 4.340 0.069 0.000 0.210 101 L C 2.265 179.024 176.870 -0.186 0.000 1.092 101 L CA 2.192 57.014 54.840 -0.029 0.000 0.759 101 L CB -1.019 41.090 42.059 0.083 0.000 0.903 101 L HN 0.325 nan 8.230 nan 0.000 0.435 102 T N -0.294 114.116 114.554 -0.240 0.000 2.737 102 T HA -0.099 4.293 4.350 0.069 0.000 0.265 102 T C 1.970 176.438 174.700 -0.387 0.000 1.038 102 T CA 1.890 63.672 62.100 -0.530 0.000 1.144 102 T CB -0.234 68.506 68.868 -0.214 0.000 0.866 102 T HN 0.312 nan 8.240 nan 0.000 0.434 103 I N 1.472 121.902 120.570 -0.233 0.000 2.226 103 I HA -0.144 4.068 4.170 0.069 0.000 0.245 103 I C 2.927 178.908 176.117 -0.227 0.000 1.100 103 I CA 0.996 62.160 61.300 -0.226 0.000 1.374 103 I CB -0.491 37.419 38.000 -0.150 0.000 1.057 103 I HN 0.181 nan 8.210 nan 0.000 0.413 104 A N 0.852 123.565 122.820 -0.179 0.000 1.933 104 A HA -0.157 4.205 4.320 0.069 0.000 0.218 104 A C 2.546 180.046 177.584 -0.139 0.000 1.175 104 A CA 1.876 53.831 52.037 -0.137 0.000 0.628 104 A CB -0.737 18.206 19.000 -0.095 0.000 0.814 104 A HN 0.435 nan 8.150 nan 0.000 0.444 105 A N -1.048 121.665 122.820 -0.179 0.000 1.898 105 A HA -0.184 4.178 4.320 0.069 0.000 0.216 105 A C 2.220 179.734 177.584 -0.117 0.000 1.181 105 A CA 1.716 53.690 52.037 -0.105 0.000 0.620 105 A CB -0.505 18.411 19.000 -0.139 0.000 0.819 105 A HN 0.558 nan 8.150 nan 0.000 0.442 106 Q N -0.620 119.007 119.800 -0.287 0.000 2.050 106 Q HA -0.216 4.165 4.340 0.069 0.000 0.202 106 Q C 2.053 177.812 176.000 -0.402 0.000 0.980 106 Q CA 1.778 57.258 55.803 -0.539 0.000 0.840 106 Q CB -0.341 27.799 28.738 -0.998 0.000 0.898 106 Q HN 0.640 nan 8.270 nan 0.000 0.424 107 Q N 0.098 119.717 119.800 -0.302 0.000 2.135 107 Q HA -0.080 4.302 4.340 0.069 0.000 0.204 107 Q C 2.226 178.151 176.000 -0.126 0.000 0.981 107 Q CA 1.463 57.143 55.803 -0.205 0.000 0.856 107 Q CB -0.294 28.348 28.738 -0.159 0.000 0.902 107 Q HN 0.305 nan 8.270 nan 0.000 0.425 108 S N 0.280 115.929 115.700 -0.085 0.000 2.368 108 S HA -0.094 4.418 4.470 0.069 0.000 0.225 108 S C 2.164 176.784 174.600 0.033 0.000 1.030 108 S CA 1.035 59.237 58.200 0.004 0.000 0.999 108 S CB -0.143 63.082 63.200 0.041 0.000 0.844 108 S HN 0.142 nan 8.310 nan 0.000 0.459 109 V N 1.521 121.390 119.914 -0.075 0.000 2.307 109 V HA -0.156 4.006 4.120 0.069 0.000 0.245 109 V C 2.510 178.402 176.094 -0.338 0.000 1.045 109 V CA 2.042 64.136 62.300 -0.343 0.000 1.024 109 V CB -1.199 30.359 31.823 -0.443 0.000 0.651 109 V HN 0.500 nan 8.190 nan 0.000 0.449 110 T N 0.415 114.840 114.554 -0.215 0.000 2.708 110 T HA -0.124 4.268 4.350 0.069 0.000 0.266 110 T C 1.881 176.530 174.700 -0.085 0.000 1.037 110 T CA 1.435 63.442 62.100 -0.157 0.000 1.146 110 T CB -0.313 68.474 68.868 -0.136 0.000 0.865 110 T HN 0.278 nan 8.240 nan 0.000 0.435 111 L N 0.679 121.869 121.223 -0.055 0.000 2.191 111 L HA -0.012 4.369 4.340 0.069 0.000 0.212 111 L C 2.565 179.458 176.870 0.037 0.000 1.103 111 L CA 0.804 55.640 54.840 -0.007 0.000 0.769 111 L CB -0.430 41.628 42.059 -0.002 0.000 0.908 111 L HN 0.229 nan 8.230 nan 0.000 0.438 112 A N -0.780 122.076 122.820 0.059 0.000 2.278 112 A HA 0.370 4.732 4.320 0.069 0.000 0.212 112 A C 1.617 179.266 177.584 0.108 0.000 1.213 112 A CA 0.657 52.778 52.037 0.140 0.000 0.840 112 A CB -0.274 18.905 19.000 0.298 0.000 0.866 112 A HN 0.495 nan 8.150 nan 0.000 0.489 113 G N -2.100 106.731 108.800 0.050 0.000 2.159 113 G HA2 -0.029 3.973 3.960 0.069 0.000 0.227 113 G HA3 -0.029 3.973 3.960 0.069 0.000 0.227 113 G C 0.740 175.683 174.900 0.070 0.000 0.986 113 G CA 0.189 45.340 45.100 0.084 0.000 0.651 113 G HN 1.265 nan 8.290 nan 0.000 0.523 114 G N 0.204 108.914 108.800 -0.149 0.000 2.508 114 G HA2 0.708 4.710 3.960 0.069 0.000 0.278 114 G HA3 0.708 4.710 3.960 0.069 0.000 0.278 114 G C -1.662 172.862 174.900 -0.627 0.000 1.389 114 G CA -0.392 44.366 45.100 -0.570 0.000 1.050 114 G HN 0.290 nan 8.290 nan 0.000 0.522 115 P HA 0.218 nan 4.420 nan 0.000 0.274 115 P C -0.596 176.713 177.300 0.015 0.000 1.246 115 P CA -0.092 62.761 63.100 -0.412 0.000 0.795 115 P CB 1.493 32.891 31.700 -0.503 0.000 1.006 116 S N 1.291 117.067 115.700 0.126 0.000 2.473 116 S HA 0.766 5.277 4.470 0.069 0.000 0.307 116 S C -1.462 173.331 174.600 0.323 0.000 1.094 116 S CA -0.587 57.710 58.200 0.162 0.000 1.070 116 S CB 0.076 63.299 63.200 0.037 0.000 1.019 116 S HN 0.626 nan 8.310 nan 0.000 0.480 117 W N 3.317 124.564 121.300 -0.089 0.000 3.066 117 W HA 0.606 5.313 4.660 0.079 0.000 0.330 117 W C -1.751 174.737 176.519 -0.052 0.000 1.253 117 W CA -1.089 56.218 57.345 -0.063 0.000 1.187 117 W CB 0.630 30.049 29.460 -0.068 0.000 1.434 117 W HN 0.496 nan 8.180 nan 0.000 0.572 118 R N 2.698 123.192 120.500 -0.008 0.000 2.207 118 R HA 0.433 4.815 4.340 0.069 0.000 0.334 118 R C 0.054 176.310 176.300 -0.073 0.000 1.013 118 R CA -0.778 55.251 56.100 -0.118 0.000 0.858 118 R CB 1.387 31.681 30.300 -0.009 0.000 1.094 118 R HN 0.531 nan 8.270 nan 0.000 0.457 119 V N 1.635 121.407 119.914 -0.237 0.000 2.686 119 V HA 0.340 4.502 4.120 0.069 0.000 0.295 119 V C -2.242 173.859 176.094 0.011 0.000 1.055 119 V CA -2.249 60.012 62.300 -0.066 0.000 1.050 119 V CB 0.630 32.357 31.823 -0.159 0.000 0.984 119 V HN 0.543 nan 8.190 nan 0.000 0.482 120 P HA 0.440 nan 4.420 nan 0.000 0.268 120 P C -0.668 176.625 177.300 -0.011 0.000 1.205 120 P CA 0.070 63.186 63.100 0.026 0.000 0.771 120 P CB 0.577 32.295 31.700 0.030 0.000 0.858 121 L N 0.839 122.030 121.223 -0.053 0.000 2.277 121 L HA 0.786 5.168 4.340 0.069 0.000 0.254 121 L C 1.137 177.718 176.870 -0.482 0.000 1.044 121 L CA -0.569 54.188 54.840 -0.138 0.000 0.842 121 L CB 1.692 43.754 42.059 0.004 0.000 1.422 121 L HN 0.615 nan 8.230 nan 0.000 0.422 122 G N 0.023 108.333 108.800 -0.816 0.000 2.198 122 G HA2 -0.135 3.867 3.960 0.069 0.000 0.156 122 G HA3 -0.135 3.867 3.960 0.069 0.000 0.156 122 G C 0.016 174.514 174.900 -0.670 0.000 1.012 122 G CA -0.654 43.524 45.100 -1.538 0.000 0.692 122 G HN 0.434 nan 8.290 nan 0.000 0.492 123 R N 0.465 120.772 120.500 -0.322 0.000 2.582 123 R HA 0.694 5.076 4.340 0.069 0.000 0.271 123 R C 0.576 176.831 176.300 -0.075 0.000 1.078 123 R CA -0.125 55.889 56.100 -0.143 0.000 1.127 123 R CB 0.592 30.861 30.300 -0.051 0.000 1.038 123 R HN 0.216 nan 8.270 nan 0.000 0.500 124 R N 0.772 121.252 120.500 -0.033 0.000 2.902 124 R HA 0.330 4.712 4.340 0.069 0.000 0.258 124 R C -0.908 175.408 176.300 0.026 0.000 1.071 124 R CA -1.037 55.069 56.100 0.011 0.000 1.024 124 R CB 1.002 31.310 30.300 0.012 0.000 1.184 124 R HN 0.537 nan 8.270 nan 0.000 0.492 125 D N 1.012 121.435 120.400 0.038 0.000 2.210 125 D HA 0.109 4.791 4.640 0.069 0.000 0.249 125 D C 0.324 176.645 176.300 0.035 0.000 1.078 125 D CA -0.100 53.924 54.000 0.041 0.000 0.875 125 D CB 1.539 42.364 40.800 0.043 0.000 1.175 125 D HN 0.469 nan 8.370 nan 0.000 0.440 126 S N 1.050 116.773 115.700 0.039 0.000 2.589 126 S HA 0.061 4.573 4.470 0.069 0.000 0.265 126 S C 0.770 175.356 174.600 -0.022 0.000 1.342 126 S CA -0.407 57.815 58.200 0.035 0.000 1.005 126 S CB 0.779 64.034 63.200 0.092 0.000 0.909 126 S HN 0.285 nan 8.310 nan 0.000 0.555 127 L N 0.922 122.116 121.223 -0.048 0.000 2.607 127 L HA 0.355 4.736 4.340 0.069 0.000 0.228 127 L C 0.806 177.533 176.870 -0.237 0.000 1.123 127 L CA 0.710 55.509 54.840 -0.068 0.000 0.890 127 L CB -1.117 40.933 42.059 -0.015 0.000 1.103 127 L HN 0.965 nan 8.230 nan 0.000 0.468 128 Q N -2.165 117.321 119.800 -0.524 0.000 2.685 128 Q HA 0.763 5.144 4.340 0.069 0.000 0.301 128 Q C -1.450 173.684 176.000 -1.442 0.000 0.924 128 Q CA -0.882 54.130 55.803 -1.318 0.000 0.755 128 Q CB 1.695 29.747 28.738 -1.143 0.000 1.470 128 Q HN -0.108 nan 8.270 nan 0.000 0.434 129 A N 0.586 122.355 122.820 -1.752 0.000 2.311 129 A HA 0.811 5.173 4.320 0.069 0.000 0.334 129 A C -1.301 175.625 177.584 -1.097 0.000 1.139 129 A CA -0.721 50.716 52.037 -0.999 0.000 0.830 129 A CB 0.558 19.336 19.000 -0.369 0.000 1.234 129 A HN 0.549 nan 8.150 nan 0.000 0.483 130 F N 2.037 121.918 119.950 -0.115 0.000 2.550 130 F HA 0.259 4.827 4.527 0.067 0.000 0.348 130 F C 0.828 176.618 175.800 -0.017 0.000 1.219 130 F CA -0.476 57.486 58.000 -0.062 0.000 1.203 130 F CB 1.041 40.000 39.000 -0.069 0.000 1.436 130 F HN 0.507 nan 8.300 nan 0.000 0.541 131 L N 0.951 122.236 121.223 0.103 0.000 1.994 131 L HA -0.137 4.245 4.340 0.069 0.000 0.208 131 L C 1.738 178.671 176.870 0.104 0.000 1.071 131 L CA 2.194 57.092 54.840 0.096 0.000 0.745 131 L CB -0.415 41.693 42.059 0.082 0.000 0.892 131 L HN 0.328 nan 8.230 nan 0.000 0.431 132 D N -0.775 119.689 120.400 0.107 0.000 2.123 132 D HA -0.193 4.489 4.640 0.069 0.000 0.196 132 D C 2.124 178.479 176.300 0.092 0.000 0.992 132 D CA 1.375 55.432 54.000 0.095 0.000 0.833 132 D CB -0.211 40.642 40.800 0.087 0.000 0.954 132 D HN 0.306 nan 8.370 nan 0.000 0.455 133 L N 0.374 121.659 121.223 0.104 0.000 2.093 133 L HA 0.005 4.386 4.340 0.069 0.000 0.208 133 L C 2.027 178.926 176.870 0.049 0.000 1.085 133 L CA 1.520 56.398 54.840 0.062 0.000 0.755 133 L CB -0.733 41.346 42.059 0.034 0.000 0.904 133 L HN -0.010 nan 8.230 nan 0.000 0.435 134 A N -0.669 122.189 122.820 0.064 0.000 1.933 134 A HA -0.193 4.168 4.320 0.069 0.000 0.218 134 A C 2.032 179.630 177.584 0.023 0.000 1.175 134 A CA 1.701 53.748 52.037 0.016 0.000 0.628 134 A CB -0.700 18.312 19.000 0.020 0.000 0.814 134 A HN 0.560 nan 8.150 nan 0.000 0.444 135 N N -0.134 118.611 118.700 0.076 0.000 2.453 135 N HA 0.009 4.790 4.740 0.069 0.000 0.183 135 N C 1.431 177.023 175.510 0.137 0.000 1.041 135 N CA 1.187 54.311 53.050 0.124 0.000 0.900 135 N CB -0.134 38.433 38.487 0.134 0.000 0.961 135 N HN 0.522 nan 8.380 nan 0.000 0.443 136 A N -0.348 122.536 122.820 0.106 0.000 2.108 136 A HA 0.180 4.541 4.320 0.069 0.000 0.206 136 A C 1.801 179.463 177.584 0.130 0.000 1.212 136 A CA 0.209 52.321 52.037 0.125 0.000 0.843 136 A CB 0.175 19.231 19.000 0.093 0.000 0.902 136 A HN 0.074 nan 8.150 nan 0.000 0.477 137 N N -0.035 118.714 118.700 0.082 0.000 2.368 137 N HA 0.151 4.933 4.740 0.069 0.000 0.176 137 N C 0.247 175.838 175.510 0.135 0.000 1.021 137 N CA 0.308 53.414 53.050 0.094 0.000 0.888 137 N CB -0.172 38.330 38.487 0.025 0.000 0.995 137 N HN 0.377 nan 8.380 nan 0.000 0.437 138 L N 3.189 124.405 121.223 -0.012 0.000 2.410 138 L HA 0.210 4.592 4.340 0.069 0.000 0.273 138 L C -1.891 174.895 176.870 -0.141 0.000 1.144 138 L CA -1.452 53.281 54.840 -0.178 0.000 0.863 138 L CB 0.193 41.994 42.059 -0.431 0.000 1.140 138 L HN -0.014 nan 8.230 nan 0.000 0.463 139 P HA 0.192 nan 4.420 nan 0.000 0.271 139 P C -0.839 176.019 177.300 -0.737 0.000 1.218 139 P CA -0.380 62.508 63.100 -0.354 0.000 0.780 139 P CB 1.231 32.970 31.700 0.066 0.000 0.901 140 A N 4.261 126.137 122.820 -1.574 0.000 2.306 140 A HA 0.565 4.927 4.320 0.069 0.000 0.330 140 A C -1.542 175.493 177.584 -0.914 0.000 1.146 140 A CA -1.647 49.644 52.037 -1.243 0.000 0.827 140 A CB 0.335 18.345 19.000 -1.649 0.000 1.178 140 A HN 0.367 nan 8.150 nan 0.000 0.490 141 P HA -0.091 nan 4.420 nan 0.000 0.226 141 P C 0.587 177.919 177.300 0.052 0.000 1.153 141 P CA 1.122 64.133 63.100 -0.149 0.000 0.777 141 P CB -0.137 31.545 31.700 -0.030 0.000 0.794 142 F N -3.873 116.203 119.950 0.209 0.000 2.693 142 F HA 0.384 4.953 4.527 0.070 0.000 0.303 142 F C 0.615 176.660 175.800 0.408 0.000 1.097 142 F CA -1.580 56.599 58.000 0.298 0.000 1.330 142 F CB -1.188 37.976 39.000 0.273 0.000 1.067 142 F HN -0.363 nan 8.300 nan 0.000 0.565 143 F N 2.691 122.682 119.950 0.067 0.000 2.506 143 F HA 0.270 4.839 4.527 0.069 0.000 0.351 143 F C 1.370 177.266 175.800 0.160 0.000 1.136 143 F CA -1.326 56.749 58.000 0.125 0.000 1.298 143 F CB 0.586 39.614 39.000 0.047 0.000 1.145 143 F HN 0.079 nan 8.300 nan 0.000 0.593 144 T N 1.136 115.855 114.554 0.275 0.000 2.816 144 T HA 0.269 4.660 4.350 0.069 0.000 0.282 144 T C 1.514 176.310 174.700 0.160 0.000 0.993 144 T CA -0.843 61.371 62.100 0.191 0.000 0.994 144 T CB 0.826 69.764 68.868 0.117 0.000 1.025 144 T HN 0.588 nan 8.240 nan 0.000 0.529 145 L N 0.962 122.258 121.223 0.123 0.000 2.013 145 L HA -0.020 4.362 4.340 0.069 0.000 0.212 145 L C -0.556 176.355 176.870 0.068 0.000 1.073 145 L CA 1.883 56.777 54.840 0.090 0.000 0.753 145 L CB -1.333 40.764 42.059 0.063 0.000 0.890 145 L HN 0.570 nan 8.230 nan 0.000 0.432 146 P HA -0.185 nan 4.420 nan 0.000 0.218 146 P C 1.326 178.642 177.300 0.026 0.000 1.148 146 P CA 1.340 64.458 63.100 0.030 0.000 0.822 146 P CB 0.036 31.746 31.700 0.017 0.000 0.784 147 Q N -1.075 118.728 119.800 0.005 0.000 2.172 147 Q HA -0.029 4.353 4.340 0.069 0.000 0.200 147 Q C 2.112 178.182 176.000 0.118 0.000 0.964 147 Q CA 0.904 56.650 55.803 -0.094 0.000 0.855 147 Q CB -0.521 27.988 28.738 -0.382 0.000 0.918 147 Q HN 0.266 nan 8.270 nan 0.000 0.444 148 L N 0.306 121.669 121.223 0.232 0.000 2.093 148 L HA -0.183 4.199 4.340 0.069 0.000 0.208 148 L C 2.154 179.150 176.870 0.211 0.000 1.085 148 L CA 1.166 56.188 54.840 0.305 0.000 0.755 148 L CB -0.189 41.966 42.059 0.159 0.000 0.904 148 L HN 0.112 nan 8.230 nan 0.000 0.435 149 K N -0.218 120.248 120.400 0.111 0.000 2.057 149 K HA -0.158 4.204 4.320 0.069 0.000 0.206 149 K C 1.716 178.418 176.600 0.170 0.000 1.050 149 K CA 1.384 57.728 56.287 0.096 0.000 0.935 149 K CB -0.084 32.447 32.500 0.050 0.000 0.715 149 K HN 0.225 nan 8.250 nan 0.000 0.439 150 D N 0.055 120.541 120.400 0.142 0.000 2.117 150 D HA -0.135 4.547 4.640 0.069 0.000 0.197 150 D C 1.936 178.355 176.300 0.198 0.000 0.987 150 D CA 1.010 55.084 54.000 0.125 0.000 0.829 150 D CB -0.299 40.536 40.800 0.058 0.000 0.961 150 D HN 0.011 nan 8.370 nan 0.000 0.460 151 S N -0.627 115.264 115.700 0.319 0.000 2.370 151 S HA -0.161 4.351 4.470 0.069 0.000 0.226 151 S C 1.839 176.707 174.600 0.447 0.000 1.033 151 S CA 0.864 59.327 58.200 0.438 0.000 1.011 151 S CB -0.274 63.325 63.200 0.665 0.000 0.852 151 S HN 0.068 nan 8.310 nan 0.000 0.457 152 F N 1.595 121.697 119.950 0.253 0.000 2.163 152 F HA 0.258 4.827 4.527 0.071 0.000 0.297 152 F C 2.565 178.379 175.800 0.025 0.000 1.094 152 F CA 0.986 59.109 58.000 0.205 0.000 1.290 152 F CB -0.654 38.497 39.000 0.252 0.000 1.017 152 F HN 0.156 nan 8.300 nan 0.000 0.483 153 R N 0.546 121.183 120.500 0.228 0.000 2.120 153 R HA -0.218 4.163 4.340 0.069 0.000 0.234 153 R C 2.029 178.337 176.300 0.014 0.000 1.123 153 R CA 1.582 57.741 56.100 0.098 0.000 0.975 153 R CB -0.506 29.848 30.300 0.089 0.000 0.866 153 R HN 0.240 nan 8.270 nan 0.000 0.446 154 N N 0.215 118.920 118.700 0.010 0.000 2.205 154 N HA -0.148 4.634 4.740 0.069 0.000 0.186 154 N C 1.304 176.729 175.510 -0.142 0.000 1.015 154 N CA 1.763 54.785 53.050 -0.046 0.000 0.862 154 N CB 0.104 38.582 38.487 -0.015 0.000 0.986 154 N HN 0.212 nan 8.380 nan 0.000 0.429 155 V N -4.490 115.269 119.914 -0.258 0.000 3.376 155 V HA 0.600 4.761 4.120 0.069 0.000 0.313 155 V C 1.190 177.131 176.094 -0.254 0.000 1.393 155 V CA 0.243 62.326 62.300 -0.361 0.000 1.125 155 V CB -0.143 31.230 31.823 -0.750 0.000 1.037 155 V HN 0.279 nan 8.190 nan 0.000 0.440 156 G N 1.014 109.728 108.800 -0.145 0.000 2.194 156 G HA2 -0.209 3.792 3.960 0.069 0.000 0.236 156 G HA3 -0.209 3.792 3.960 0.069 0.000 0.236 156 G C 0.022 174.904 174.900 -0.031 0.000 0.987 156 G CA 0.078 45.130 45.100 -0.081 0.000 0.635 156 G HN 0.524 nan 8.290 nan 0.000 0.520 157 L N 2.552 123.768 121.223 -0.011 0.000 2.422 157 L HA 0.293 4.675 4.340 0.069 0.000 0.256 157 L C 1.173 178.145 176.870 0.171 0.000 1.202 157 L CA -0.247 54.657 54.840 0.107 0.000 1.119 157 L CB 0.177 42.354 42.059 0.198 0.000 1.383 157 L HN 0.363 nan 8.230 nan 0.000 0.411 158 N N 1.386 120.146 118.700 0.101 0.000 2.313 158 N HA 0.002 4.784 4.740 0.069 0.000 0.207 158 N C 0.260 175.818 175.510 0.080 0.000 1.141 158 N CA -0.160 52.944 53.050 0.090 0.000 0.830 158 N CB 0.243 38.760 38.487 0.051 0.000 1.008 158 N HN 0.398 nan 8.380 nan 0.000 0.481 159 R N -0.436 120.121 120.500 0.095 0.000 2.532 159 R HA 0.360 4.742 4.340 0.069 0.000 0.295 159 R C 0.622 176.967 176.300 0.075 0.000 0.968 159 R CA -0.551 55.593 56.100 0.073 0.000 0.916 159 R CB 1.283 31.625 30.300 0.071 0.000 1.124 159 R HN -0.043 nan 8.270 nan 0.000 0.463 160 S N 0.604 116.331 115.700 0.045 0.000 2.399 160 S HA -0.170 4.341 4.470 0.069 0.000 0.231 160 S C 1.846 176.476 174.600 0.050 0.000 1.022 160 S CA 1.834 60.050 58.200 0.025 0.000 0.983 160 S CB -0.065 63.136 63.200 0.003 0.000 0.803 160 S HN 0.794 nan 8.310 nan 0.000 0.480 161 S N 1.781 117.531 115.700 0.083 0.000 2.402 161 S HA -0.122 4.390 4.470 0.069 0.000 0.229 161 S C 1.330 176.049 174.600 0.197 0.000 1.021 161 S CA 0.977 59.272 58.200 0.159 0.000 0.974 161 S CB -0.413 62.888 63.200 0.168 0.000 0.800 161 S HN 0.356 nan 8.310 nan 0.000 0.484 162 D N 1.697 122.195 120.400 0.162 0.000 2.092 162 D HA -0.059 4.623 4.640 0.069 0.000 0.193 162 D C 1.924 178.362 176.300 0.229 0.000 0.994 162 D CA 1.143 55.273 54.000 0.217 0.000 0.828 162 D CB -0.522 40.445 40.800 0.280 0.000 0.963 162 D HN 0.375 nan 8.370 nan 0.000 0.450 163 L N 0.839 122.084 121.223 0.036 0.000 1.994 163 L HA -0.145 4.236 4.340 0.069 0.000 0.208 163 L C 2.314 179.145 176.870 -0.064 0.000 1.071 163 L CA 1.425 56.063 54.840 -0.337 0.000 0.745 163 L CB -0.585 41.196 42.059 -0.462 0.000 0.892 163 L HN -0.127 nan 8.230 nan 0.000 0.431 164 V N 0.188 120.161 119.914 0.099 0.000 2.343 164 V HA -0.256 3.905 4.120 0.069 0.000 0.247 164 V C 2.787 179.191 176.094 0.516 0.000 1.051 164 V CA 1.625 64.095 62.300 0.284 0.000 1.036 164 V CB -1.520 30.440 31.823 0.229 0.000 0.654 164 V HN 0.610 nan 8.190 nan 0.000 0.451 165 A N -0.223 122.914 122.820 0.529 0.000 1.873 165 A HA -0.091 4.271 4.320 0.069 0.000 0.215 165 A C 2.199 180.105 177.584 0.536 0.000 1.186 165 A CA 1.574 53.959 52.037 0.580 0.000 0.616 165 A CB -0.524 18.700 19.000 0.373 0.000 0.823 165 A HN 0.485 nan 8.150 nan 0.000 0.442 166 L N -0.315 121.092 121.223 0.307 0.000 2.201 166 L HA -0.103 4.279 4.340 0.069 0.000 0.212 166 L C 2.557 179.438 176.870 0.019 0.000 1.105 166 L CA 1.072 56.031 54.840 0.199 0.000 0.775 166 L CB -0.299 41.850 42.059 0.150 0.000 0.913 166 L HN 0.289 nan 8.230 nan 0.000 0.440 167 S N 0.129 115.796 115.700 -0.056 0.000 2.469 167 S HA -0.093 4.419 4.470 0.069 0.000 0.238 167 S C 1.925 176.063 174.600 -0.770 0.000 0.998 167 S CA 0.956 58.929 58.200 -0.378 0.000 0.957 167 S CB -0.298 62.820 63.200 -0.136 0.000 0.764 167 S HN 0.616 nan 8.310 nan 0.000 0.514 168 G N 0.929 109.496 108.800 -0.388 0.000 2.625 168 G HA2 0.019 4.020 3.960 0.069 0.000 0.214 168 G HA3 0.019 4.020 3.960 0.069 0.000 0.214 168 G C 1.214 175.751 174.900 -0.605 0.000 1.132 168 G CA 0.570 45.272 45.100 -0.663 0.000 0.782 168 G HN 0.546 nan 8.290 nan 0.000 0.538 169 G N -0.565 108.024 108.800 -0.352 0.000 2.559 169 G HA2 -0.103 3.899 3.960 0.069 0.000 0.216 169 G HA3 -0.103 3.899 3.960 0.069 0.000 0.216 169 G C 1.067 175.875 174.900 -0.152 0.000 1.126 169 G CA 0.161 45.205 45.100 -0.093 0.000 0.778 169 G HN 0.673 nan 8.290 nan 0.000 0.543 170 H N -0.541 118.151 119.070 -0.630 0.000 2.592 170 H HA 0.134 4.731 4.556 0.069 0.000 0.291 170 H C 2.017 177.144 175.328 -0.335 0.000 1.052 170 H CA 0.165 55.800 56.048 -0.688 0.000 1.175 170 H CB 0.518 29.723 29.762 -0.929 0.000 1.378 170 H HN 0.242 nan 8.280 nan 0.000 0.576 171 T N 0.618 115.006 114.554 -0.277 0.000 3.088 171 T HA -0.016 4.376 4.350 0.069 0.000 0.259 171 T C -0.122 174.614 174.700 0.060 0.000 1.122 171 T CA 0.222 62.183 62.100 -0.231 0.000 1.095 171 T CB -0.007 68.472 68.868 -0.649 0.000 0.930 171 T HN 0.324 nan 8.240 nan 0.000 0.508 172 F N -1.391 118.545 119.950 -0.024 0.000 2.754 172 F HA 0.738 5.305 4.527 0.068 0.000 0.320 172 F C 0.116 176.001 175.800 0.143 0.000 1.156 172 F CA -1.888 56.159 58.000 0.078 0.000 0.950 172 F CB 0.758 39.814 39.000 0.093 0.000 1.388 172 F HN 0.129 nan 8.300 nan 0.000 0.485 173 G N 1.235 110.111 108.800 0.126 0.000 2.710 173 G HA2 0.164 4.165 3.960 0.069 0.000 0.668 173 G HA3 0.164 4.165 3.960 0.069 0.000 0.668 173 G C -1.686 173.351 174.900 0.228 0.000 1.320 173 G CA -0.706 44.424 45.100 0.049 0.000 0.860 173 G HN 0.834 nan 8.290 nan 0.000 0.538 174 K N 0.147 120.648 120.400 0.168 0.000 2.350 174 K HA 0.591 4.953 4.320 0.069 0.000 0.241 174 K C -0.362 176.201 176.600 -0.061 0.000 0.994 174 K CA -1.035 55.273 56.287 0.035 0.000 0.839 174 K CB 2.373 34.874 32.500 0.001 0.000 1.244 174 K HN 0.744 nan 8.250 nan 0.000 0.443 175 N N 1.388 119.908 118.700 -0.300 0.000 2.260 175 N HA 0.112 4.894 4.740 0.069 0.000 0.293 175 N C -1.203 174.253 175.510 -0.090 0.000 1.058 175 N CA -0.302 52.569 53.050 -0.298 0.000 0.824 175 N CB 1.915 39.868 38.487 -0.891 0.000 1.551 175 N HN 0.439 nan 8.380 nan 0.000 0.475 176 Q N 1.511 121.371 119.800 0.100 0.000 2.340 176 Q HA 0.199 4.581 4.340 0.069 0.000 0.249 176 Q C 1.125 177.091 176.000 -0.058 0.000 0.957 176 Q CA -0.500 55.305 55.803 0.005 0.000 0.882 176 Q CB 1.422 30.128 28.738 -0.054 0.000 1.235 176 Q HN 0.660 nan 8.270 nan 0.000 0.439 177 c N 1.629 120.178 118.600 -0.084 0.000 2.391 177 c HA -0.224 4.388 4.570 0.069 0.000 0.276 177 c C 2.468 176.504 174.090 -0.090 0.000 1.217 177 c CA 1.456 57.744 56.329 -0.069 0.000 1.766 177 c CB -1.156 41.327 42.510 -0.045 0.000 2.046 177 c HN 0.966 nan 8.230 nan 0.000 0.475 178 R N 0.217 120.588 120.500 -0.215 0.000 2.154 178 R HA -0.179 4.203 4.340 0.069 0.000 0.248 178 R C 1.486 177.640 176.300 -0.243 0.000 1.155 178 R CA 2.120 58.046 56.100 -0.291 0.000 0.979 178 R CB -0.904 29.108 30.300 -0.480 0.000 0.869 178 R HN 0.425 nan 8.270 nan 0.000 0.452 179 F N 1.369 121.364 119.950 0.074 0.000 2.811 179 F HA 0.220 4.789 4.527 0.070 0.000 0.301 179 F C 1.734 177.595 175.800 0.101 0.000 1.151 179 F CA -0.076 57.987 58.000 0.105 0.000 1.412 179 F CB 0.105 39.147 39.000 0.069 0.000 1.113 179 F HN 0.131 nan 8.300 nan 0.000 0.579 180 I N -5.135 115.537 120.570 0.169 0.000 4.225 180 I HA 0.123 4.334 4.170 0.069 0.000 0.327 180 I C 1.540 177.705 176.117 0.080 0.000 1.422 180 I CA 0.006 61.373 61.300 0.111 0.000 1.150 180 I CB -0.035 37.970 38.000 0.008 0.000 1.192 180 I HN -0.198 nan 8.210 nan 0.000 0.440 181 M N 2.626 122.293 119.600 0.112 0.000 2.149 181 M HA -0.162 4.359 4.480 0.069 0.000 0.261 181 M C 1.950 178.368 176.300 0.197 0.000 1.064 181 M CA 2.052 57.453 55.300 0.167 0.000 1.102 181 M CB -1.089 31.609 32.600 0.163 0.000 1.369 181 M HN 0.574 nan 8.290 nan 0.000 0.408 182 D N -0.187 120.336 120.400 0.205 0.000 2.117 182 D HA -0.188 4.494 4.640 0.069 0.000 0.198 182 D C 1.923 178.402 176.300 0.298 0.000 0.982 182 D CA 1.214 55.366 54.000 0.252 0.000 0.828 182 D CB -0.737 40.222 40.800 0.265 0.000 0.967 182 D HN 0.362 nan 8.370 nan 0.000 0.464 183 R N -0.615 120.024 120.500 0.232 0.000 2.152 183 R HA -0.020 4.362 4.340 0.069 0.000 0.232 183 R C 1.998 178.227 176.300 -0.118 0.000 1.117 183 R CA 0.533 56.639 56.100 0.009 0.000 0.981 183 R CB -0.115 30.127 30.300 -0.097 0.000 0.870 183 R HN 0.197 nan 8.270 nan 0.000 0.451 184 L N -1.557 119.556 121.223 -0.184 0.000 2.162 184 L HA -0.028 4.353 4.340 0.069 0.000 0.205 184 L C 1.185 177.673 176.870 -0.637 0.000 1.086 184 L CA 1.697 56.228 54.840 -0.514 0.000 0.778 184 L CB -0.218 41.360 42.059 -0.801 0.000 0.928 184 L HN 0.112 nan 8.230 nan 0.000 0.446 185 Y N -3.025 117.301 120.300 0.043 0.000 2.452 185 Y HA 0.321 4.913 4.550 0.069 0.000 0.262 185 Y C 0.601 176.539 175.900 0.064 0.000 1.089 185 Y CA -0.759 57.366 58.100 0.041 0.000 1.262 185 Y CB 0.410 38.885 38.460 0.024 0.000 1.236 185 Y HN 0.117 nan 8.280 nan 0.000 0.512 186 N N 0.138 118.974 118.700 0.227 0.000 2.976 186 N HA 0.073 4.854 4.740 0.069 0.000 0.220 186 N C -1.962 173.670 175.510 0.203 0.000 1.428 186 N CA -0.278 52.881 53.050 0.181 0.000 0.748 186 N CB -0.244 38.325 38.487 0.136 0.000 1.484 186 N HN -0.002 nan 8.380 nan 0.000 0.578 187 F N 2.548 122.529 119.950 0.051 0.000 2.420 187 F HA 0.387 4.955 4.527 0.069 0.000 0.352 187 F C 1.149 176.978 175.800 0.049 0.000 1.108 187 F CA 0.301 58.332 58.000 0.052 0.000 1.162 187 F CB 0.822 39.849 39.000 0.045 0.000 1.118 187 F HN 0.489 nan 8.300 nan 0.000 0.510 188 S N 5.068 120.454 115.700 -0.523 0.000 3.581 188 S HA -0.281 4.230 4.470 0.069 0.000 0.354 188 S C 0.359 174.878 174.600 -0.135 0.000 1.059 188 S CA 0.897 58.871 58.200 -0.377 0.000 1.060 188 S CB -1.578 61.387 63.200 -0.392 0.000 0.908 188 S HN 0.925 nan 8.310 nan 0.000 0.475 189 N N -2.032 116.622 118.700 -0.077 0.000 2.714 189 N HA -0.226 4.556 4.740 0.069 0.000 0.250 189 N C 0.788 176.300 175.510 0.003 0.000 1.117 189 N CA 1.595 54.628 53.050 -0.027 0.000 0.719 189 N CB -2.046 36.418 38.487 -0.039 0.000 1.081 189 N HN 0.944 nan 8.380 nan 0.000 0.557 190 T N -4.430 110.141 114.554 0.028 0.000 3.057 190 T HA 0.353 4.745 4.350 0.069 0.000 0.254 190 T C 1.550 176.286 174.700 0.062 0.000 1.094 190 T CA 1.320 63.451 62.100 0.051 0.000 1.088 190 T CB 0.538 69.455 68.868 0.081 0.000 0.934 190 T HN 0.683 nan 8.240 nan 0.000 0.497 191 G N 1.165 110.008 108.800 0.072 0.000 2.184 191 G HA2 -0.201 3.800 3.960 0.069 0.000 0.264 191 G HA3 -0.201 3.800 3.960 0.069 0.000 0.264 191 G C -0.120 174.835 174.900 0.092 0.000 0.975 191 G CA 0.485 45.631 45.100 0.076 0.000 0.642 191 G HN 0.660 nan 8.290 nan 0.000 0.536 192 L N 0.966 122.252 121.223 0.104 0.000 2.323 192 L HA 0.617 4.999 4.340 0.069 0.000 0.265 192 L C -1.909 175.029 176.870 0.114 0.000 1.012 192 L CA -2.743 52.155 54.840 0.095 0.000 0.820 192 L CB 2.202 44.307 42.059 0.077 0.000 1.334 192 L HN -0.138 nan 8.230 nan 0.000 0.427 193 P HA -0.018 nan 4.420 nan 0.000 0.273 193 P C -1.040 176.245 177.300 -0.025 0.000 1.250 193 P CA -0.303 62.795 63.100 -0.002 0.000 0.793 193 P CB 0.508 32.157 31.700 -0.086 0.000 1.011 194 D N 1.318 121.594 120.400 -0.208 0.000 2.434 194 D HA 0.009 4.690 4.640 0.069 0.000 0.252 194 D C -1.163 175.003 176.300 -0.223 0.000 1.185 194 D CA -1.690 52.020 54.000 -0.484 0.000 0.886 194 D CB 0.297 40.556 40.800 -0.902 0.000 1.148 194 D HN 0.172 nan 8.370 nan 0.000 0.483 195 P HA -0.082 nan 4.420 nan 0.000 0.234 195 P C 0.808 178.078 177.300 -0.050 0.000 1.167 195 P CA 0.810 63.883 63.100 -0.045 0.000 0.763 195 P CB -0.054 31.652 31.700 0.009 0.000 0.835 196 T N -3.767 110.733 114.554 -0.091 0.000 3.144 196 T HA 0.203 4.595 4.350 0.069 0.000 0.249 196 T C 0.462 175.134 174.700 -0.048 0.000 1.089 196 T CA -0.381 61.692 62.100 -0.045 0.000 0.989 196 T CB -0.433 68.418 68.868 -0.029 0.000 0.992 196 T HN -0.101 nan 8.240 nan 0.000 0.540 197 L N 3.088 124.262 121.223 -0.080 0.000 2.272 197 L HA 0.446 4.828 4.340 0.069 0.000 0.289 197 L C -0.052 176.812 176.870 -0.010 0.000 1.032 197 L CA -0.980 53.831 54.840 -0.049 0.000 0.810 197 L CB 0.861 42.853 42.059 -0.112 0.000 1.205 197 L HN 0.145 nan 8.230 nan 0.000 0.422 198 N N 2.446 121.171 118.700 0.041 0.000 2.294 198 N HA -0.131 4.651 4.740 0.069 0.000 0.263 198 N C 0.969 176.506 175.510 0.045 0.000 1.281 198 N CA 0.915 53.991 53.050 0.043 0.000 0.846 198 N CB 1.045 39.563 38.487 0.053 0.000 1.061 198 N HN 0.895 nan 8.380 nan 0.000 0.478 199 T N 0.162 114.725 114.554 0.015 0.000 2.759 199 T HA -0.212 4.180 4.350 0.069 0.000 0.269 199 T C 1.893 176.603 174.700 0.016 0.000 1.042 199 T CA 2.055 64.157 62.100 0.003 0.000 1.140 199 T CB -0.709 68.158 68.868 -0.001 0.000 0.864 199 T HN 0.669 nan 8.240 nan 0.000 0.455 200 T N -1.102 113.474 114.554 0.036 0.000 2.812 200 T HA -0.112 4.280 4.350 0.069 0.000 0.264 200 T C 1.836 176.596 174.700 0.099 0.000 1.042 200 T CA 0.887 63.015 62.100 0.046 0.000 1.140 200 T CB -0.898 67.990 68.868 0.033 0.000 0.870 200 T HN 0.329 nan 8.240 nan 0.000 0.445 201 Y N 2.129 122.398 120.300 -0.052 0.000 2.224 201 Y HA 0.111 4.703 4.550 0.069 0.000 0.289 201 Y C 2.191 178.051 175.900 -0.067 0.000 1.146 201 Y CA 0.340 58.405 58.100 -0.058 0.000 1.182 201 Y CB -0.893 37.527 38.460 -0.067 0.000 0.983 201 Y HN 0.269 nan 8.280 nan 0.000 0.524 202 L N 0.315 121.504 121.223 -0.056 0.000 2.079 202 L HA -0.238 4.144 4.340 0.069 0.000 0.210 202 L C 2.094 178.872 176.870 -0.153 0.000 1.081 202 L CA 1.894 56.631 54.840 -0.172 0.000 0.752 202 L CB -0.687 41.298 42.059 -0.122 0.000 0.896 202 L HN 0.143 nan 8.230 nan 0.000 0.433 203 Q N -0.737 119.020 119.800 -0.071 0.000 2.079 203 Q HA -0.120 4.262 4.340 0.069 0.000 0.200 203 Q C 2.240 178.212 176.000 -0.047 0.000 0.974 203 Q CA 2.082 57.858 55.803 -0.044 0.000 0.840 203 Q CB -0.736 27.997 28.738 -0.008 0.000 0.898 203 Q HN 0.550 nan 8.270 nan 0.000 0.430 204 T N 1.780 116.311 114.554 -0.038 0.000 2.746 204 T HA -0.050 4.341 4.350 0.069 0.000 0.267 204 T C 2.046 176.683 174.700 -0.105 0.000 1.039 204 T CA 0.805 62.889 62.100 -0.027 0.000 1.142 204 T CB -0.192 68.716 68.868 0.066 0.000 0.866 204 T HN 0.157 nan 8.240 nan 0.000 0.444 205 L N 0.272 121.350 121.223 -0.242 0.000 2.093 205 L HA -0.023 4.358 4.340 0.069 0.000 0.208 205 L C 2.845 179.617 176.870 -0.163 0.000 1.085 205 L CA 1.240 55.913 54.840 -0.279 0.000 0.755 205 L CB -0.451 41.332 42.059 -0.461 0.000 0.904 205 L HN 0.128 nan 8.230 nan 0.000 0.435 206 R N -0.142 120.271 120.500 -0.145 0.000 2.148 206 R HA -0.091 4.290 4.340 0.069 0.000 0.227 206 R C 2.290 178.616 176.300 0.043 0.000 1.103 206 R CA 1.034 57.110 56.100 -0.040 0.000 0.983 206 R CB -0.416 29.861 30.300 -0.038 0.000 0.874 206 R HN 0.428 nan 8.270 nan 0.000 0.451 207 G N 0.423 109.222 108.800 -0.002 0.000 2.430 207 G HA2 -0.155 3.846 3.960 0.069 0.000 0.216 207 G HA3 -0.155 3.846 3.960 0.069 0.000 0.216 207 G C 1.347 176.250 174.900 0.005 0.000 1.146 207 G CA 0.143 45.249 45.100 0.010 0.000 0.793 207 G HN 0.132 nan 8.290 nan 0.000 0.537 208 L N -0.218 120.995 121.223 -0.016 0.000 2.179 208 L HA 0.137 4.519 4.340 0.069 0.000 0.208 208 L C 0.598 177.464 176.870 -0.008 0.000 1.096 208 L CA 0.214 55.043 54.840 -0.019 0.000 0.779 208 L CB 0.171 42.204 42.059 -0.044 0.000 0.922 208 L HN 0.119 nan 8.230 nan 0.000 0.443 209 c N 0.588 119.195 118.600 0.011 0.000 2.955 209 c HA 0.379 4.990 4.570 0.069 0.000 0.262 209 c C -2.198 171.981 174.090 0.148 0.000 1.279 209 c CA -1.705 54.654 56.329 0.051 0.000 1.615 209 c CB -0.443 42.088 42.510 0.035 0.000 1.755 209 c HN 0.058 nan 8.230 nan 0.000 0.452 210 P HA 0.057 nan 4.420 nan 0.000 0.269 210 P C 1.288 178.555 177.300 -0.054 0.000 1.215 210 P CA -0.004 63.133 63.100 0.061 0.000 0.780 210 P CB 0.662 32.367 31.700 0.008 0.000 0.898 211 L N 1.710 122.754 121.223 -0.298 0.000 2.051 211 L HA -0.228 4.154 4.340 0.069 0.000 0.214 211 L C 0.978 177.711 176.870 -0.228 0.000 1.076 211 L CA 1.955 56.491 54.840 -0.506 0.000 0.758 211 L CB -0.278 41.417 42.059 -0.607 0.000 0.890 211 L HN 0.466 nan 8.230 nan 0.000 0.433 212 N N -0.430 118.183 118.700 -0.145 0.000 2.273 212 N HA 0.103 4.885 4.740 0.069 0.000 0.231 212 N C 0.545 176.020 175.510 -0.058 0.000 1.134 212 N CA 0.384 53.379 53.050 -0.091 0.000 0.856 212 N CB 0.654 39.094 38.487 -0.077 0.000 1.068 212 N HN 0.228 nan 8.380 nan 0.000 0.510 213 G N 0.450 109.220 108.800 -0.050 0.000 2.489 213 G HA2 0.001 4.003 3.960 0.069 0.000 0.271 213 G HA3 0.001 4.003 3.960 0.069 0.000 0.271 213 G C 0.042 174.927 174.900 -0.026 0.000 1.427 213 G CA -0.541 44.541 45.100 -0.029 0.000 1.057 213 G HN 0.239 nan 8.290 nan 0.000 0.532 214 N N -0.030 118.658 118.700 -0.021 0.000 2.401 214 N HA 0.081 4.863 4.740 0.069 0.000 0.255 214 N C 1.315 176.806 175.510 -0.031 0.000 1.110 214 N CA -0.452 52.584 53.050 -0.023 0.000 0.949 214 N CB 0.400 38.876 38.487 -0.018 0.000 1.110 214 N HN 0.306 nan 8.380 nan 0.000 0.490 215 L N 2.394 123.592 121.223 -0.042 0.000 2.456 215 L HA -0.057 4.325 4.340 0.069 0.000 0.224 215 L C 1.641 178.458 176.870 -0.089 0.000 1.148 215 L CA 0.565 55.365 54.840 -0.067 0.000 0.825 215 L CB -0.027 41.985 42.059 -0.078 0.000 0.937 215 L HN 0.544 nan 8.230 nan 0.000 0.450 216 S N -0.388 115.277 115.700 -0.057 0.000 2.556 216 S HA 0.253 4.764 4.470 0.069 0.000 0.216 216 S C 1.006 175.587 174.600 -0.032 0.000 0.970 216 S CA -0.158 58.015 58.200 -0.046 0.000 0.912 216 S CB 0.102 63.289 63.200 -0.022 0.000 0.790 216 S HN 0.349 nan 8.310 nan 0.000 0.504 217 A N 1.631 124.431 122.820 -0.033 0.000 2.498 217 A HA 0.419 4.781 4.320 0.069 0.000 0.239 217 A C -0.037 177.528 177.584 -0.033 0.000 1.068 217 A CA 0.124 52.145 52.037 -0.026 0.000 0.766 217 A CB 0.002 18.988 19.000 -0.024 0.000 1.003 217 A HN 0.467 nan 8.150 nan 0.000 0.497 218 L N 2.382 123.588 121.223 -0.028 0.000 2.325 218 L HA 0.578 4.959 4.340 0.069 0.000 0.279 218 L C -0.464 176.375 176.870 -0.052 0.000 1.054 218 L CA -0.716 54.101 54.840 -0.037 0.000 0.804 218 L CB 1.538 43.585 42.059 -0.021 0.000 1.200 218 L HN 0.428 nan 8.230 nan 0.000 0.436 219 V N 0.817 120.676 119.914 -0.091 0.000 2.735 219 V HA 0.294 4.456 4.120 0.069 0.000 0.310 219 V C -0.621 175.399 176.094 -0.124 0.000 1.061 219 V CA -0.946 61.294 62.300 -0.100 0.000 0.913 219 V CB 2.289 34.032 31.823 -0.134 0.000 1.005 219 V HN 0.610 nan 8.190 nan 0.000 0.428 220 D N 1.918 122.291 120.400 -0.044 0.000 2.389 220 D HA 0.172 4.854 4.640 0.069 0.000 0.247 220 D C 0.572 176.880 176.300 0.014 0.000 1.128 220 D CA 0.125 54.133 54.000 0.013 0.000 0.884 220 D CB 1.170 42.010 40.800 0.067 0.000 1.194 220 D HN 0.403 nan 8.370 nan 0.000 0.441 221 F N 0.637 120.617 119.950 0.051 0.000 2.186 221 F HA -0.136 4.433 4.527 0.070 0.000 0.299 221 F C 1.340 177.199 175.800 0.098 0.000 1.090 221 F CA 0.951 58.983 58.000 0.053 0.000 1.307 221 F CB 0.218 39.236 39.000 0.029 0.000 1.019 221 F HN 0.207 nan 8.300 nan 0.000 0.489 222 D N 0.090 120.661 120.400 0.285 0.000 2.453 222 D HA 0.147 4.829 4.640 0.069 0.000 0.238 222 D C 0.918 177.270 176.300 0.085 0.000 1.088 222 D CA -0.246 53.850 54.000 0.160 0.000 0.854 222 D CB 0.841 41.723 40.800 0.137 0.000 1.076 222 D HN 0.237 nan 8.370 nan 0.000 0.533 223 L N 1.912 123.151 121.223 0.026 0.000 2.362 223 L HA 0.135 4.517 4.340 0.069 0.000 0.219 223 L C 1.719 178.571 176.870 -0.031 0.000 1.134 223 L CA 0.444 55.280 54.840 -0.006 0.000 0.807 223 L CB 0.087 42.088 42.059 -0.096 0.000 0.927 223 L HN 0.130 nan 8.230 nan 0.000 0.447 224 R N 0.840 121.314 120.500 -0.042 0.000 2.052 224 R HA 0.075 4.457 4.340 0.069 0.000 0.224 224 R C 0.395 176.693 176.300 -0.004 0.000 1.149 224 R CA 1.453 57.529 56.100 -0.040 0.000 0.962 224 R CB -0.109 30.154 30.300 -0.062 0.000 0.856 224 R HN 0.532 nan 8.270 nan 0.000 0.433 225 T N -1.440 113.122 114.554 0.013 0.000 3.226 225 T HA 0.296 4.688 4.350 0.069 0.000 0.378 225 T C -2.475 172.271 174.700 0.076 0.000 1.380 225 T CA -1.830 60.294 62.100 0.038 0.000 1.396 225 T CB 1.602 70.489 68.868 0.031 0.000 1.044 225 T HN -0.142 nan 8.240 nan 0.000 0.586 226 P HA -0.145 nan 4.420 nan 0.000 0.217 226 P C 1.491 178.903 177.300 0.186 0.000 1.148 226 P CA 1.477 64.654 63.100 0.129 0.000 0.834 226 P CB 0.024 31.781 31.700 0.095 0.000 0.783 227 T N -5.866 108.793 114.554 0.175 0.000 3.040 227 T HA 0.293 4.685 4.350 0.069 0.000 0.266 227 T C 0.467 175.332 174.700 0.275 0.000 1.005 227 T CA -0.221 62.022 62.100 0.239 0.000 0.906 227 T CB -0.408 68.554 68.868 0.156 0.000 1.082 227 T HN -0.085 nan 8.240 nan 0.000 0.531 228 I N 1.905 122.584 120.570 0.182 0.000 2.359 228 I HA 0.415 4.627 4.170 0.069 0.000 0.294 228 I C -0.642 175.504 176.117 0.049 0.000 0.987 228 I CA -1.277 60.105 61.300 0.137 0.000 1.225 228 I CB 1.315 39.374 38.000 0.098 0.000 1.366 228 I HN 0.091 nan 8.210 nan 0.000 0.466 229 F N 7.731 127.593 119.950 -0.147 0.000 2.439 229 F HA 0.195 4.765 4.527 0.073 0.000 0.356 229 F C -0.015 175.784 175.800 -0.000 0.000 1.161 229 F CA -0.043 57.757 58.000 -0.333 0.000 1.151 229 F CB -0.250 38.414 39.000 -0.560 0.000 1.222 229 F HN 0.574 nan 8.300 nan 0.000 0.558 230 D N 2.386 122.699 120.400 -0.145 0.000 2.812 230 D HA 0.148 4.829 4.640 0.069 0.000 0.318 230 D C -0.214 176.097 176.300 0.020 0.000 1.234 230 D CA -0.753 53.329 54.000 0.135 0.000 0.989 230 D CB 0.119 40.968 40.800 0.082 0.000 1.442 230 D HN 0.232 nan 8.370 nan 0.000 0.537 231 N N -0.485 118.242 118.700 0.045 0.000 2.370 231 N HA -0.039 4.742 4.740 0.069 0.000 0.198 231 N C 0.620 176.104 175.510 -0.044 0.000 1.156 231 N CA -0.042 52.967 53.050 -0.068 0.000 0.839 231 N CB 0.046 38.530 38.487 -0.006 0.000 0.989 231 N HN 0.142 nan 8.380 nan 0.000 0.468 232 K N 0.471 120.826 120.400 -0.075 0.000 2.209 232 K HA -0.147 4.214 4.320 0.069 0.000 0.204 232 K C 1.326 177.849 176.600 -0.129 0.000 1.048 232 K CA 0.581 56.819 56.287 -0.082 0.000 0.940 232 K CB -0.838 31.623 32.500 -0.065 0.000 0.729 232 K HN 0.450 nan 8.250 nan 0.000 0.451 233 Y N 0.451 120.546 120.300 -0.342 0.000 2.151 233 Y HA -0.324 4.269 4.550 0.071 0.000 0.284 233 Y C 1.733 177.334 175.900 -0.498 0.000 1.166 233 Y CA 1.691 59.518 58.100 -0.455 0.000 1.163 233 Y CB -0.397 37.656 38.460 -0.679 0.000 0.974 233 Y HN 0.036 nan 8.280 nan 0.000 0.511 234 Y N -1.158 118.994 120.300 -0.247 0.000 2.314 234 Y HA -0.142 4.449 4.550 0.069 0.000 0.293 234 Y C 2.530 178.241 175.900 -0.316 0.000 1.129 234 Y CA 1.300 59.223 58.100 -0.295 0.000 1.201 234 Y CB -0.850 37.528 38.460 -0.137 0.000 0.999 234 Y HN -0.016 nan 8.280 nan 0.000 0.541 235 V N 0.524 120.358 119.914 -0.134 0.000 2.407 235 V HA -0.290 3.872 4.120 0.069 0.000 0.248 235 V C 1.866 177.799 176.094 -0.268 0.000 1.055 235 V CA 1.894 64.090 62.300 -0.173 0.000 1.049 235 V CB -0.555 31.192 31.823 -0.127 0.000 0.662 235 V HN 0.465 nan 8.190 nan 0.000 0.455 236 N N 0.450 118.967 118.700 -0.305 0.000 2.120 236 N HA -0.113 4.668 4.740 0.069 0.000 0.188 236 N C 1.801 177.079 175.510 -0.387 0.000 1.024 236 N CA 1.335 54.184 53.050 -0.336 0.000 0.852 236 N CB -0.468 37.823 38.487 -0.327 0.000 1.003 236 N HN 0.398 nan 8.380 nan 0.000 0.424 237 L N 1.299 122.236 121.223 -0.477 0.000 2.046 237 L HA -0.141 4.241 4.340 0.069 0.000 0.208 237 L C 1.961 178.363 176.870 -0.779 0.000 1.077 237 L CA 1.244 55.785 54.840 -0.500 0.000 0.747 237 L CB -0.515 41.276 42.059 -0.446 0.000 0.896 237 L HN 0.227 nan 8.230 nan 0.000 0.432 238 E N 0.281 119.965 120.200 -0.861 0.000 2.204 238 E HA -0.194 4.198 4.350 0.069 0.000 0.195 238 E C 1.238 177.495 176.600 -0.573 0.000 0.990 238 E CA 0.921 56.679 56.400 -1.071 0.000 0.821 238 E CB -0.015 29.348 29.700 -0.562 0.000 0.750 238 E HN 0.605 nan 8.360 nan 0.000 0.477 239 E N 0.480 120.449 120.200 -0.386 0.000 2.465 239 E HA 0.042 4.434 4.350 0.069 0.000 0.195 239 E C -0.376 176.118 176.600 -0.177 0.000 1.028 239 E CA -0.126 56.136 56.400 -0.231 0.000 0.899 239 E CB 0.338 29.912 29.700 -0.209 0.000 1.032 239 E HN 0.152 nan 8.360 nan 0.000 0.468 240 Q N 0.310 119.993 119.800 -0.196 0.000 2.478 240 Q HA -0.217 4.165 4.340 0.069 0.000 0.286 240 Q C -0.043 175.922 176.000 -0.057 0.000 1.299 240 Q CA 0.665 56.416 55.803 -0.086 0.000 0.826 240 Q CB -1.231 27.496 28.738 -0.019 0.000 1.199 240 Q HN 0.190 nan 8.270 nan 0.000 0.451 241 K N -0.339 119.982 120.400 -0.132 0.000 2.618 241 K HA 0.214 4.576 4.320 0.069 0.000 0.207 241 K C 0.598 177.181 176.600 -0.028 0.000 1.058 241 K CA 0.237 56.455 56.287 -0.114 0.000 1.086 241 K CB 0.999 33.224 32.500 -0.459 0.000 0.827 241 K HN 0.277 nan 8.250 nan 0.000 0.481 242 G N 1.029 109.806 108.800 -0.039 0.000 2.406 242 G HA2 0.048 4.050 3.960 0.069 0.000 0.251 242 G HA3 0.048 4.050 3.960 0.069 0.000 0.251 242 G C 0.720 175.696 174.900 0.128 0.000 1.271 242 G CA -0.422 44.667 45.100 -0.019 0.000 0.859 242 G HN 0.121 nan 8.290 nan 0.000 0.540 243 L N 3.343 124.680 121.223 0.191 0.000 1.988 243 L HA 0.169 4.550 4.340 0.069 0.000 0.207 243 L C 1.605 178.525 176.870 0.083 0.000 1.071 243 L CA 1.401 56.322 54.840 0.133 0.000 0.744 243 L CB -0.510 41.585 42.059 0.060 0.000 0.893 243 L HN 0.661 nan 8.230 nan 0.000 0.433 244 I N -3.465 117.206 120.570 0.168 0.000 2.783 244 I HA 0.203 4.414 4.170 0.069 0.000 0.312 244 I C 1.310 177.529 176.117 0.171 0.000 0.988 244 I CA -0.582 60.818 61.300 0.166 0.000 1.182 244 I CB 0.899 39.028 38.000 0.214 0.000 1.368 244 I HN 0.295 nan 8.210 nan 0.000 0.511 245 Q N 2.189 122.100 119.800 0.185 0.000 2.077 245 Q HA -0.224 4.158 4.340 0.069 0.000 0.206 245 Q C 1.993 178.115 176.000 0.203 0.000 0.989 245 Q CA 3.239 59.164 55.803 0.203 0.000 0.853 245 Q CB -0.048 28.890 28.738 0.333 0.000 0.907 245 Q HN 0.965 nan 8.270 nan 0.000 0.418 246 S N 0.105 115.930 115.700 0.209 0.000 2.419 246 S HA -0.153 4.359 4.470 0.069 0.000 0.233 246 S C 1.236 175.954 174.600 0.196 0.000 1.016 246 S CA 1.203 59.519 58.200 0.192 0.000 0.974 246 S CB -0.188 63.109 63.200 0.162 0.000 0.786 246 S HN 0.383 nan 8.310 nan 0.000 0.492 247 D N 1.530 122.070 120.400 0.233 0.000 2.085 247 D HA -0.052 4.629 4.640 0.069 0.000 0.199 247 D C 2.152 178.528 176.300 0.127 0.000 0.981 247 D CA 1.286 55.437 54.000 0.251 0.000 0.834 247 D CB -0.593 40.385 40.800 0.296 0.000 0.992 247 D HN 0.346 nan 8.370 nan 0.000 0.457 248 Q N 1.053 120.913 119.800 0.100 0.000 2.226 248 Q HA -0.117 4.264 4.340 0.069 0.000 0.204 248 Q C 1.636 177.712 176.000 0.126 0.000 0.975 248 Q CA 1.244 57.094 55.803 0.078 0.000 0.866 248 Q CB -0.134 28.636 28.738 0.053 0.000 0.915 248 Q HN 0.348 nan 8.270 nan 0.000 0.440 249 E N -0.471 119.807 120.200 0.130 0.000 2.204 249 E HA -0.151 4.240 4.350 0.069 0.000 0.195 249 E C 1.708 178.375 176.600 0.113 0.000 0.990 249 E CA 0.798 57.273 56.400 0.125 0.000 0.821 249 E CB -0.127 29.656 29.700 0.139 0.000 0.750 249 E HN 0.393 nan 8.360 nan 0.000 0.477 250 L N -0.440 120.861 121.223 0.131 0.000 2.265 250 L HA -0.153 4.228 4.340 0.069 0.000 0.215 250 L C 2.031 178.996 176.870 0.158 0.000 1.117 250 L CA 0.914 55.832 54.840 0.130 0.000 0.782 250 L CB -0.138 42.020 42.059 0.166 0.000 0.914 250 L HN 0.162 nan 8.230 nan 0.000 0.441 251 F N -1.479 118.473 119.950 0.004 0.000 2.592 251 F HA 0.080 4.649 4.527 0.069 0.000 0.280 251 F C 2.197 177.991 175.800 -0.010 0.000 1.083 251 F CA 0.355 58.346 58.000 -0.013 0.000 1.365 251 F CB 0.388 39.368 39.000 -0.034 0.000 1.100 251 F HN -0.204 nan 8.300 nan 0.000 0.633 252 S N -0.667 115.107 115.700 0.123 0.000 2.535 252 S HA 0.094 4.605 4.470 0.069 0.000 0.214 252 S C 0.713 175.317 174.600 0.007 0.000 0.980 252 S CA 0.155 58.380 58.200 0.041 0.000 0.907 252 S CB -0.132 63.141 63.200 0.122 0.000 0.790 252 S HN 0.245 nan 8.310 nan 0.000 0.510 253 S N 3.015 118.728 115.700 0.021 0.000 2.576 253 S HA 0.159 4.671 4.470 0.069 0.000 0.276 253 S C -1.523 173.073 174.600 -0.007 0.000 1.339 253 S CA -1.300 56.917 58.200 0.029 0.000 1.039 253 S CB 0.767 63.998 63.200 0.051 0.000 0.902 253 S HN 0.080 nan 8.310 nan 0.000 0.516 254 P HA -0.060 nan 4.420 nan 0.000 0.230 254 P C 0.516 177.807 177.300 -0.015 0.000 1.158 254 P CA 0.793 63.886 63.100 -0.010 0.000 0.769 254 P CB -0.140 31.563 31.700 0.006 0.000 0.807 255 N N -0.118 118.579 118.700 -0.005 0.000 2.230 255 N HA 0.095 4.877 4.740 0.069 0.000 0.202 255 N C 0.841 176.341 175.510 -0.017 0.000 1.119 255 N CA -0.091 52.955 53.050 -0.006 0.000 0.851 255 N CB 0.263 38.756 38.487 0.010 0.000 0.990 255 N HN -0.090 nan 8.380 nan 0.000 0.497 256 A N 0.147 122.947 122.820 -0.033 0.000 2.310 256 A HA 0.116 4.478 4.320 0.069 0.000 0.230 256 A C 1.626 179.164 177.584 -0.076 0.000 1.294 256 A CA 0.085 52.093 52.037 -0.049 0.000 0.898 256 A CB -0.517 18.445 19.000 -0.063 0.000 0.917 256 A HN 0.201 nan 8.150 nan 0.000 0.491 257 T N 1.340 115.855 114.554 -0.065 0.000 2.699 257 T HA -0.176 4.215 4.350 0.069 0.000 0.268 257 T C 1.612 176.273 174.700 -0.066 0.000 1.036 257 T CA 1.918 63.977 62.100 -0.069 0.000 1.147 257 T CB -0.275 68.564 68.868 -0.049 0.000 0.862 257 T HN 0.876 nan 8.240 nan 0.000 0.446 258 D N 0.826 121.196 120.400 -0.051 0.000 2.348 258 D HA -0.029 4.652 4.640 0.069 0.000 0.211 258 D C 1.951 178.216 176.300 -0.059 0.000 0.998 258 D CA 1.109 55.079 54.000 -0.049 0.000 0.873 258 D CB -0.646 40.135 40.800 -0.032 0.000 0.925 258 D HN 0.546 nan 8.370 nan 0.000 0.524 259 T N -1.536 112.986 114.554 -0.055 0.000 3.039 259 T HA 0.164 4.556 4.350 0.069 0.000 0.250 259 T C 2.306 176.970 174.700 -0.059 0.000 1.052 259 T CA -0.108 61.962 62.100 -0.049 0.000 1.125 259 T CB -0.448 68.416 68.868 -0.007 0.000 0.908 259 T HN 0.043 nan 8.240 nan 0.000 0.473 260 I N 2.457 122.982 120.570 -0.075 0.000 2.151 260 I HA -0.094 4.118 4.170 0.069 0.000 0.243 260 I C -0.633 175.444 176.117 -0.066 0.000 1.080 260 I CA 1.409 62.662 61.300 -0.080 0.000 1.339 260 I CB -0.903 36.971 38.000 -0.211 0.000 1.039 260 I HN 0.222 nan 8.210 nan 0.000 0.409 261 P HA -0.160 nan 4.420 nan 0.000 0.216 261 P C 1.870 179.041 177.300 -0.216 0.000 1.150 261 P CA 1.482 64.510 63.100 -0.121 0.000 0.837 261 P CB -0.023 31.612 31.700 -0.108 0.000 0.786 262 L N -1.492 119.546 121.223 -0.308 0.000 2.093 262 L HA -0.116 4.265 4.340 0.069 0.000 0.208 262 L C 2.397 178.787 176.870 -0.801 0.000 1.085 262 L CA 1.102 55.537 54.840 -0.675 0.000 0.755 262 L CB -1.026 40.660 42.059 -0.622 0.000 0.904 262 L HN -0.138 nan 8.230 nan 0.000 0.435 263 V N -0.313 119.405 119.914 -0.328 0.000 2.295 263 V HA -0.237 3.924 4.120 0.069 0.000 0.246 263 V C 2.732 178.765 176.094 -0.101 0.000 1.049 263 V CA 1.554 63.792 62.300 -0.104 0.000 1.024 263 V CB -0.581 31.360 31.823 0.197 0.000 0.648 263 V HN 0.408 nan 8.190 nan 0.000 0.447 264 R N -0.074 120.396 120.500 -0.050 0.000 2.081 264 R HA -0.128 4.254 4.340 0.069 0.000 0.235 264 R C 2.665 178.920 176.300 -0.075 0.000 1.131 264 R CA 1.727 57.814 56.100 -0.022 0.000 0.960 264 R CB -1.119 29.185 30.300 0.007 0.000 0.856 264 R HN 0.565 nan 8.270 nan 0.000 0.436 265 S N 0.355 115.959 115.700 -0.159 0.000 2.348 265 S HA -0.104 4.408 4.470 0.069 0.000 0.221 265 S C 1.850 176.465 174.600 0.025 0.000 1.033 265 S CA 0.950 59.087 58.200 -0.105 0.000 1.010 265 S CB -0.175 62.912 63.200 -0.189 0.000 0.891 265 S HN 0.179 nan 8.310 nan 0.000 0.442 266 F N 2.062 121.861 119.950 -0.252 0.000 2.216 266 F HA 0.207 4.777 4.527 0.071 0.000 0.300 266 F C 2.717 178.330 175.800 -0.312 0.000 1.085 266 F CA 0.159 57.914 58.000 -0.409 0.000 1.326 266 F CB -1.542 36.800 39.000 -1.097 0.000 1.027 266 F HN 0.330 nan 8.300 nan 0.000 0.497 267 A N -0.389 122.418 122.820 -0.022 0.000 2.119 267 A HA -0.105 4.257 4.320 0.069 0.000 0.217 267 A C 1.759 179.341 177.584 -0.003 0.000 1.153 267 A CA 1.273 53.326 52.037 0.027 0.000 0.692 267 A CB -0.526 18.485 19.000 0.018 0.000 0.799 267 A HN 0.361 nan 8.150 nan 0.000 0.458 268 N N -0.915 117.784 118.700 -0.002 0.000 2.187 268 N HA 0.090 4.872 4.740 0.069 0.000 0.212 268 N C -0.500 175.005 175.510 -0.007 0.000 1.152 268 N CA 0.382 53.426 53.050 -0.010 0.000 0.872 268 N CB 0.825 39.305 38.487 -0.011 0.000 1.025 268 N HN 0.239 nan 8.380 nan 0.000 0.514 269 S N -0.234 115.469 115.700 0.005 0.000 2.609 269 S HA 0.212 4.724 4.470 0.069 0.000 0.250 269 S C 0.782 175.357 174.600 -0.042 0.000 1.112 269 S CA -0.443 57.751 58.200 -0.011 0.000 1.102 269 S CB 0.744 63.957 63.200 0.021 0.000 1.124 269 S HN -0.001 nan 8.310 nan 0.000 0.460 270 T N 3.652 118.121 114.554 -0.142 0.000 2.684 270 T HA -0.174 4.217 4.350 0.069 0.000 0.267 270 T C 1.926 176.354 174.700 -0.454 0.000 1.036 270 T CA 1.784 63.670 62.100 -0.357 0.000 1.148 270 T CB -0.288 68.284 68.868 -0.494 0.000 0.863 270 T HN 0.755 nan 8.240 nan 0.000 0.436 271 Q N 0.449 120.092 119.800 -0.261 0.000 2.096 271 Q HA -0.171 4.211 4.340 0.069 0.000 0.204 271 Q C 2.153 178.118 176.000 -0.059 0.000 0.982 271 Q CA 1.819 57.540 55.803 -0.136 0.000 0.850 271 Q CB -0.431 28.271 28.738 -0.059 0.000 0.901 271 Q HN 0.457 nan 8.270 nan 0.000 0.422 272 T N 1.067 115.609 114.554 -0.020 0.000 2.777 272 T HA -0.129 4.262 4.350 0.069 0.000 0.266 272 T C 1.336 176.015 174.700 -0.036 0.000 1.040 272 T CA 1.295 63.426 62.100 0.051 0.000 1.141 272 T CB -0.454 68.506 68.868 0.154 0.000 0.868 272 T HN 0.384 nan 8.240 nan 0.000 0.444 273 F N 1.736 121.500 119.950 -0.310 0.000 2.113 273 F HA -0.008 4.562 4.527 0.071 0.000 0.297 273 F C 1.736 177.427 175.800 -0.181 0.000 1.103 273 F CA 0.710 58.308 58.000 -0.670 0.000 1.248 273 F CB -0.795 37.924 39.000 -0.469 0.000 0.999 273 F HN 0.051 nan 8.300 nan 0.000 0.475 274 F N 1.372 120.978 119.950 -0.574 0.000 2.126 274 F HA -0.222 4.348 4.527 0.072 0.000 0.299 274 F C 2.418 177.985 175.800 -0.388 0.000 1.096 274 F CA 1.373 59.042 58.000 -0.552 0.000 1.255 274 F CB -1.705 37.128 39.000 -0.279 0.000 0.997 274 F HN 0.082 nan 8.300 nan 0.000 0.479 275 N N 0.253 118.912 118.700 -0.067 0.000 2.084 275 N HA -0.132 4.650 4.740 0.069 0.000 0.190 275 N C 2.051 177.473 175.510 -0.148 0.000 1.030 275 N CA 1.548 54.537 53.050 -0.101 0.000 0.849 275 N CB -0.717 37.746 38.487 -0.040 0.000 1.012 275 N HN 0.227 nan 8.380 nan 0.000 0.423 276 A N 0.106 122.839 122.820 -0.144 0.000 1.930 276 A HA -0.097 4.265 4.320 0.069 0.000 0.217 276 A C 2.108 179.613 177.584 -0.132 0.000 1.175 276 A CA 0.808 52.790 52.037 -0.093 0.000 0.627 276 A CB -0.840 18.129 19.000 -0.053 0.000 0.815 276 A HN 0.301 nan 8.150 nan 0.000 0.443 277 F N 0.470 120.183 119.950 -0.396 0.000 2.146 277 F HA -0.115 4.453 4.527 0.069 0.000 0.298 277 F C 2.210 177.736 175.800 -0.458 0.000 1.096 277 F CA 1.779 59.550 58.000 -0.381 0.000 1.275 277 F CB -0.189 38.451 39.000 -0.600 0.000 1.008 277 F HN 0.025 nan 8.300 nan 0.000 0.480 278 V N 0.407 119.968 119.914 -0.589 0.000 2.343 278 V HA -0.301 3.861 4.120 0.069 0.000 0.247 278 V C 2.364 178.080 176.094 -0.630 0.000 1.051 278 V CA 2.255 63.960 62.300 -0.992 0.000 1.036 278 V CB -0.689 30.534 31.823 -1.000 0.000 0.654 278 V HN 0.436 nan 8.190 nan 0.000 0.451 279 E N 0.252 120.229 120.200 -0.372 0.000 2.077 279 E HA -0.204 4.188 4.350 0.069 0.000 0.193 279 E C 2.187 178.683 176.600 -0.173 0.000 0.989 279 E CA 1.380 57.653 56.400 -0.211 0.000 0.800 279 E CB -0.250 29.381 29.700 -0.116 0.000 0.746 279 E HN 0.560 nan 8.360 nan 0.000 0.452 280 A N 0.751 123.452 122.820 -0.199 0.000 1.930 280 A HA -0.129 4.233 4.320 0.069 0.000 0.217 280 A C 2.183 179.655 177.584 -0.187 0.000 1.175 280 A CA 1.237 53.194 52.037 -0.132 0.000 0.627 280 A CB -0.336 18.615 19.000 -0.081 0.000 0.815 280 A HN 0.282 nan 8.150 nan 0.000 0.443 281 M N -0.088 119.281 119.600 -0.384 0.000 2.117 281 M HA -0.128 4.394 4.480 0.069 0.000 0.262 281 M C 1.290 177.571 176.300 -0.031 0.000 1.065 281 M CA 1.474 56.610 55.300 -0.274 0.000 1.114 281 M CB -1.261 31.088 32.600 -0.417 0.000 1.361 281 M HN 0.323 nan 8.290 nan 0.000 0.408 282 D N -0.378 119.992 120.400 -0.049 0.000 2.178 282 D HA -0.078 4.604 4.640 0.069 0.000 0.202 282 D C 2.162 178.476 176.300 0.024 0.000 0.974 282 D CA 0.904 54.933 54.000 0.047 0.000 0.841 282 D CB -0.141 40.677 40.800 0.030 0.000 0.953 282 D HN 0.305 nan 8.370 nan 0.000 0.478 283 R N -0.136 120.358 120.500 -0.010 0.000 2.075 283 R HA 0.018 4.400 4.340 0.069 0.000 0.232 283 R C 2.320 178.625 176.300 0.007 0.000 1.126 283 R CA 0.814 56.914 56.100 -0.001 0.000 0.963 283 R CB -0.210 30.091 30.300 0.001 0.000 0.858 283 R HN 0.185 nan 8.270 nan 0.000 0.435 284 M N -0.147 119.464 119.600 0.018 0.000 2.117 284 M HA -0.062 4.460 4.480 0.069 0.000 0.262 284 M C 1.832 178.147 176.300 0.025 0.000 1.065 284 M CA 2.063 57.382 55.300 0.032 0.000 1.114 284 M CB -0.151 32.489 32.600 0.068 0.000 1.361 284 M HN 0.244 nan 8.290 nan 0.000 0.408 285 G N 0.122 108.969 108.800 0.078 0.000 2.625 285 G HA2 -0.174 3.827 3.960 0.069 0.000 0.214 285 G HA3 -0.174 3.827 3.960 0.069 0.000 0.214 285 G C 1.095 176.030 174.900 0.058 0.000 1.132 285 G CA 0.426 45.602 45.100 0.126 0.000 0.782 285 G HN 0.529 nan 8.290 nan 0.000 0.538 286 N N 0.147 118.860 118.700 0.021 0.000 2.235 286 N HA 0.163 4.945 4.740 0.069 0.000 0.209 286 N C -0.019 175.471 175.510 -0.033 0.000 1.122 286 N CA -0.215 52.832 53.050 -0.006 0.000 0.845 286 N CB 0.361 38.845 38.487 -0.006 0.000 1.004 286 N HN 0.208 nan 8.380 nan 0.000 0.499 287 I N 2.101 122.643 120.570 -0.047 0.000 2.505 287 I HA -0.078 4.133 4.170 0.069 0.000 0.287 287 I C 0.690 176.757 176.117 -0.083 0.000 1.104 287 I CA 0.079 61.328 61.300 -0.086 0.000 1.387 287 I CB 0.335 38.256 38.000 -0.132 0.000 1.404 287 I HN 0.173 nan 8.210 nan 0.000 0.528 288 T N 4.633 119.136 114.554 -0.084 0.000 3.078 288 T HA -0.124 4.268 4.350 0.069 0.000 0.442 288 T C -2.037 172.622 174.700 -0.069 0.000 0.774 288 T CA -0.774 61.278 62.100 -0.081 0.000 2.261 288 T CB -1.798 67.007 68.868 -0.107 0.000 1.629 288 T HN 0.434 nan 8.240 nan 0.000 0.552 289 P HA 0.519 nan 4.420 nan 0.000 0.276 289 P C 0.233 177.506 177.300 -0.045 0.000 1.244 289 P CA -0.952 62.121 63.100 -0.046 0.000 0.801 289 P CB 0.914 32.585 31.700 -0.049 0.000 1.006 290 L N 1.816 123.018 121.223 -0.035 0.000 2.276 290 L HA 0.449 4.830 4.340 0.069 0.000 0.286 290 L C 1.116 177.960 176.870 -0.042 0.000 1.061 290 L CA -0.051 54.773 54.840 -0.027 0.000 0.807 290 L CB 1.043 43.098 42.059 -0.006 0.000 1.177 290 L HN 0.545 nan 8.230 nan 0.000 0.429 291 T N -1.007 113.523 114.554 -0.040 0.000 2.838 291 T HA 0.744 5.135 4.350 0.069 0.000 0.292 291 T C 0.620 175.310 174.700 -0.017 0.000 1.113 291 T CA -0.022 62.045 62.100 -0.055 0.000 1.008 291 T CB 1.921 70.745 68.868 -0.074 0.000 1.259 291 T HN 0.820 nan 8.240 nan 0.000 0.520 292 G N 0.911 109.711 108.800 0.000 0.000 3.024 292 G HA2 -0.374 3.628 3.960 0.069 0.000 0.339 292 G HA3 -0.374 3.628 3.960 0.069 0.000 0.339 292 G C 1.052 175.976 174.900 0.040 0.000 1.200 292 G CA 1.229 46.351 45.100 0.037 0.000 0.968 292 G HN 1.242 nan 8.290 nan 0.000 0.593 293 T N 2.178 116.748 114.554 0.027 0.000 3.014 293 T HA 0.270 4.661 4.350 0.069 0.000 0.250 293 T C 1.155 175.869 174.700 0.023 0.000 1.060 293 T CA 1.190 63.306 62.100 0.028 0.000 1.040 293 T CB -0.061 68.821 68.868 0.023 0.000 0.971 293 T HN 0.583 nan 8.240 nan 0.000 0.497 294 Q N 0.730 120.539 119.800 0.016 0.000 2.394 294 Q HA 0.468 4.849 4.340 0.069 0.000 0.248 294 Q C 1.087 177.099 176.000 0.019 0.000 0.992 294 Q CA 0.257 56.068 55.803 0.014 0.000 0.888 294 Q CB 0.503 29.244 28.738 0.005 0.000 1.257 294 Q HN 0.410 nan 8.270 nan 0.000 0.462 295 G N 1.074 109.888 108.800 0.023 0.000 2.682 295 G HA2 -0.291 3.711 3.960 0.069 0.000 0.256 295 G HA3 -0.291 3.711 3.960 0.069 0.000 0.256 295 G C -0.545 174.375 174.900 0.032 0.000 1.333 295 G CA 0.288 45.404 45.100 0.027 0.000 0.904 295 G HN 0.808 nan 8.290 nan 0.000 0.569 296 Q N -2.185 117.637 119.800 0.037 0.000 2.857 296 Q HA 0.740 5.122 4.340 0.069 0.000 0.319 296 Q C -0.913 175.119 176.000 0.053 0.000 0.963 296 Q CA -1.211 54.618 55.803 0.044 0.000 0.770 296 Q CB 1.636 30.397 28.738 0.040 0.000 1.492 296 Q HN 0.579 nan 8.270 nan 0.000 0.493 297 I N 1.946 122.552 120.570 0.060 0.000 2.347 297 I HA 0.348 4.560 4.170 0.069 0.000 0.283 297 I C 0.075 176.222 176.117 0.051 0.000 1.058 297 I CA -0.375 60.966 61.300 0.068 0.000 1.202 297 I CB 0.548 38.599 38.000 0.085 0.000 1.386 297 I HN 0.598 nan 8.210 nan 0.000 0.475 298 R N 4.558 125.085 120.500 0.046 0.000 2.570 298 R HA 0.153 4.534 4.340 0.069 0.000 0.277 298 R C 1.039 177.358 176.300 0.032 0.000 1.039 298 R CA -0.018 56.105 56.100 0.038 0.000 1.065 298 R CB 0.962 31.286 30.300 0.040 0.000 0.964 298 R HN 0.570 nan 8.270 nan 0.000 0.428 299 L N 1.913 123.152 121.223 0.027 0.000 2.209 299 L HA 0.022 4.404 4.340 0.069 0.000 0.207 299 L C 0.740 177.621 176.870 0.018 0.000 1.094 299 L CA 0.517 55.370 54.840 0.020 0.000 0.790 299 L CB -0.165 41.905 42.059 0.018 0.000 0.932 299 L HN 0.543 nan 8.230 nan 0.000 0.447 300 N N -1.172 117.542 118.700 0.023 0.000 2.448 300 N HA 0.126 4.908 4.740 0.069 0.000 0.279 300 N C 0.354 175.883 175.510 0.031 0.000 1.025 300 N CA -0.504 52.560 53.050 0.023 0.000 0.898 300 N CB 1.510 40.008 38.487 0.019 0.000 1.303 300 N HN -0.067 nan 8.380 nan 0.000 0.495 301 c N 2.451 121.074 118.600 0.037 0.000 2.409 301 c HA -0.008 4.604 4.570 0.069 0.000 0.284 301 c C 2.135 176.254 174.090 0.048 0.000 1.354 301 c CA 0.537 56.895 56.329 0.049 0.000 1.787 301 c CB -0.889 41.659 42.510 0.063 0.000 1.900 301 c HN 0.697 nan 8.230 nan 0.000 0.520 302 R N 0.292 120.814 120.500 0.036 0.000 2.240 302 R HA 0.092 4.473 4.340 0.069 0.000 0.203 302 R C 0.527 176.847 176.300 0.032 0.000 1.011 302 R CA 0.699 56.811 56.100 0.021 0.000 1.007 302 R CB 0.038 30.339 30.300 0.002 0.000 0.911 302 R HN 0.568 nan 8.270 nan 0.000 0.468 303 V N -3.481 116.456 119.914 0.038 0.000 3.007 303 V HA 0.460 4.621 4.120 0.069 0.000 0.311 303 V C 0.039 176.168 176.094 0.059 0.000 1.120 303 V CA -1.280 61.050 62.300 0.050 0.000 0.980 303 V CB 2.128 33.964 31.823 0.021 0.000 1.033 303 V HN -0.299 nan 8.190 nan 0.000 0.429 304 V N 2.754 122.718 119.914 0.082 0.000 2.811 304 V HA 0.236 4.397 4.120 0.069 0.000 0.302 304 V C 0.635 176.758 176.094 0.048 0.000 1.063 304 V CA -0.237 62.106 62.300 0.072 0.000 1.088 304 V CB 0.733 32.617 31.823 0.102 0.000 0.982 304 V HN 1.003 nan 8.190 nan 0.000 0.485 305 N N 2.471 121.195 118.700 0.040 0.000 2.492 305 N HA 0.104 4.886 4.740 0.069 0.000 0.260 305 N C 1.040 176.566 175.510 0.027 0.000 1.215 305 N CA 0.130 53.198 53.050 0.031 0.000 0.923 305 N CB 1.128 39.633 38.487 0.030 0.000 1.092 305 N HN 0.693 nan 8.380 nan 0.000 0.448 306 S N 1.623 117.336 115.700 0.020 0.000 2.325 306 S HA -0.017 4.495 4.470 0.069 0.000 0.213 306 S C 0.639 175.249 174.600 0.017 0.000 1.031 306 S CA 0.793 59.003 58.200 0.016 0.000 0.984 306 S CB -0.164 63.042 63.200 0.010 0.000 0.939 306 S HN 0.840 nan 8.310 nan 0.000 0.438 307 N N 0.000 118.709 118.700 0.016 0.000 1.763 307 N HA 0.000 4.782 4.740 0.069 0.000 0.220 307 N CA 0.000 53.059 53.050 0.015 0.000 0.885 307 N CB 0.000 38.495 38.487 0.013 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667