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_B 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 1.812 121.605 119.800 -0.013 0.000 2.299 1 Q HA 0.595 4.933 4.340 -0.002 0.000 0.246 1 Q C -0.767 175.212 176.000 -0.036 0.000 0.935 1 Q CA -0.185 55.605 55.803 -0.020 0.000 0.887 1 Q CB 1.312 30.046 28.738 -0.006 0.000 1.223 1 Q HN 0.739 nan 8.270 nan 0.000 0.439 2 L N 0.875 122.066 121.223 -0.053 0.000 2.417 2 L HA 0.327 4.665 4.340 -0.002 0.000 0.268 2 L C 0.709 177.561 176.870 -0.031 0.000 1.158 2 L CA 0.028 54.817 54.840 -0.085 0.000 0.819 2 L CB 0.825 42.835 42.059 -0.081 0.000 1.112 2 L HN 0.508 nan 8.230 nan 0.000 0.458 3 T N 1.792 116.335 114.554 -0.018 0.000 2.912 3 T HA 0.414 4.763 4.350 -0.002 0.000 0.299 3 T C -2.237 172.490 174.700 0.044 0.000 1.052 3 T CA -1.612 60.508 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 1.172 178.506 177.300 0.056 0.000 1.153 4 P CA 0.845 63.973 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 -5.962 108.624 114.554 0.053 0.000 3.107 5 T HA 0.074 4.423 4.350 -0.002 0.000 0.249 5 T C 1.413 176.119 174.700 0.010 0.000 1.096 5 T CA -0.320 61.800 62.100 0.034 0.000 1.012 5 T CB -1.213 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 2.214 122.061 119.950 -0.171 0.000 2.111 6 F HA -0.171 4.354 4.527 -0.003 0.000 0.300 6 F C 1.081 176.632 175.800 -0.416 0.000 1.088 6 F CA 1.408 59.196 58.000 -0.354 0.000 1.243 6 F CB -0.251 38.405 39.000 -0.574 0.000 0.996 6 F HN 0.268 nan 8.300 nan 0.000 0.483 7 Y N -0.999 119.329 120.300 0.048 0.000 2.507 7 Y HA 0.145 4.694 4.550 -0.002 0.000 0.254 7 Y C 1.565 177.438 175.900 -0.046 0.000 1.171 7 Y CA -0.489 57.593 58.100 -0.030 0.000 1.238 7 Y CB -0.683 37.806 38.460 0.049 0.000 1.148 7 Y HN -0.065 nan 8.280 nan 0.000 0.525 8 D N 0.098 120.530 120.400 0.052 0.000 2.221 8 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 8 D C 1.480 177.782 176.300 0.004 0.000 0.982 8 D CA 1.297 55.313 54.000 0.027 0.000 0.857 8 D CB 0.136 40.938 40.800 0.004 0.000 0.934 8 D HN 0.369 nan 8.370 nan 0.000 0.475 9 N N -0.940 117.746 118.700 -0.024 0.000 2.545 9 N HA -0.025 4.713 4.740 -0.002 0.000 0.190 9 N C 1.732 177.233 175.510 -0.015 0.000 1.043 9 N CA 0.686 53.718 53.050 -0.030 0.000 0.879 9 N CB 0.256 38.707 38.487 -0.060 0.000 1.210 9 N HN 0.117 nan 8.380 nan 0.000 0.437 10 S N -0.813 114.882 115.700 -0.008 0.000 2.436 10 S HA 0.033 4.502 4.470 -0.002 0.000 0.228 10 S C 1.266 175.899 174.600 0.054 0.000 1.014 10 S CA 0.103 58.318 58.200 0.024 0.000 0.950 10 S CB -0.002 63.219 63.200 0.035 0.000 0.784 10 S HN 0.301 nan 8.310 nan 0.000 0.504 11 c N 2.669 121.319 118.600 0.084 0.000 3.079 11 c HA 0.442 5.010 4.570 -0.002 0.000 0.246 11 c C -2.036 172.075 174.090 0.035 0.000 1.025 11 c CA -1.238 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 0.745 178.047 177.300 0.004 0.000 1.148 12 P CA 1.738 64.853 63.100 0.024 0.000 0.828 12 P CB 0.010 31.716 31.700 0.010 0.000 0.783 13 N N -0.907 117.785 118.700 -0.014 0.000 2.235 13 N HA -0.007 4.732 4.740 -0.002 0.000 0.209 13 N C 1.351 176.833 175.510 -0.047 0.000 1.122 13 N CA -0.247 52.786 53.050 -0.028 0.000 0.845 13 N CB -1.208 37.263 38.487 -0.027 0.000 1.004 13 N HN -0.030 nan 8.380 nan 0.000 0.499 14 V N -0.082 119.793 119.914 -0.064 0.000 2.392 14 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 14 V C 2.255 178.296 176.094 -0.089 0.000 1.059 14 V CA 2.250 64.487 62.300 -0.106 0.000 1.051 14 V CB -0.653 31.051 31.823 -0.198 0.000 0.658 14 V HN 0.468 nan 8.190 nan 0.000 0.455 15 S N 0.189 115.848 115.700 -0.069 0.000 2.370 15 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 15 S C 1.814 176.370 174.600 -0.074 0.000 1.033 15 S CA 1.979 60.133 58.200 -0.077 0.000 1.011 15 S CB -0.535 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 1.150 119.816 118.700 -0.058 0.000 2.244 16 N HA 0.052 4.791 4.740 -0.002 0.000 0.183 16 N C 1.709 177.189 175.510 -0.049 0.000 1.016 16 N CA 1.033 54.053 53.050 -0.050 0.000 0.866 16 N CB -0.430 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 0.279 120.817 120.570 -0.053 0.000 2.252 17 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 17 I C 2.077 178.161 176.117 -0.054 0.000 1.102 17 I CA 0.650 61.919 61.300 -0.051 0.000 1.385 17 I CB -0.154 37.812 38.000 -0.056 0.000 1.064 17 I HN -0.105 nan 8.210 nan 0.000 0.414 18 V N 0.794 120.668 119.914 -0.068 0.000 2.295 18 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 18 V C 2.649 178.703 176.094 -0.065 0.000 1.049 18 V CA 1.972 64.230 62.300 -0.071 0.000 1.024 18 V CB -0.729 31.039 31.823 -0.092 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 4.124 4.340 -0.002 0.000 0.237 19 R C 2.058 178.332 176.300 -0.044 0.000 1.137 19 R CA 2.245 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 -0.499 119.877 120.400 -0.039 0.000 2.149 20 D HA -0.123 4.515 4.640 -0.002 0.000 0.198 20 D C 1.749 178.033 176.300 -0.027 0.000 0.990 20 D CA 1.715 55.697 54.000 -0.029 0.000 0.839 20 D CB -0.363 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 0.795 115.330 114.554 -0.031 0.000 2.737 21 T HA -0.051 4.298 4.350 -0.002 0.000 0.265 21 T C 2.224 176.909 174.700 -0.027 0.000 1.038 21 T CA 0.587 62.670 62.100 -0.027 0.000 1.144 21 T CB -0.150 68.699 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 4.034 4.170 -0.002 0.000 0.245 22 I C 2.482 178.588 176.117 -0.020 0.000 1.102 22 I CA 0.776 62.059 61.300 -0.029 0.000 1.385 22 I CB -0.522 37.457 38.000 -0.036 0.000 1.064 22 I HN 0.071 nan 8.210 nan 0.000 0.414 23 V N 1.471 121.374 119.914 -0.019 0.000 2.287 23 V HA -0.304 3.814 4.120 -0.002 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 -0.833 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 -0.084 118.609 118.700 -0.011 0.000 2.120 24 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 24 N C 1.916 177.421 175.510 -0.007 0.000 1.024 24 N CA 1.546 54.591 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 1.041 121.234 120.200 -0.011 0.000 2.106 25 E HA 0.021 4.370 4.350 -0.002 0.000 0.192 25 E C 2.011 178.605 176.600 -0.010 0.000 0.984 25 E CA 0.528 56.920 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 0.166 121.385 121.223 -0.007 0.000 2.129 26 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 26 L C 2.568 179.440 176.870 0.004 0.000 1.087 26 L CA 1.266 56.106 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 0.140 nan 8.230 nan 0.000 0.434 27 R N -0.538 119.964 120.500 0.003 0.000 2.105 27 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 27 R C 2.328 178.630 176.300 0.004 0.000 1.135 27 R CA 1.852 57.955 56.100 0.004 0.000 0.967 27 R CB -0.236 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 -1.133 114.567 115.700 0.001 0.000 2.497 28 S HA 0.022 4.491 4.470 -0.002 0.000 0.218 28 S C 0.183 174.783 174.600 -0.001 0.000 1.023 28 S CA -0.228 57.972 58.200 0.001 0.000 0.913 28 S CB 0.560 63.760 63.200 0.000 0.000 0.800 28 S HN 0.070 nan 8.310 nan 0.000 0.505 29 D N 1.982 122.379 120.400 -0.005 0.000 2.346 29 D HA 0.352 4.991 4.640 -0.002 0.000 0.255 29 D C -2.308 173.985 176.300 -0.012 0.000 1.276 29 D CA -2.161 51.833 54.000 -0.010 0.000 0.941 29 D CB 1.770 42.559 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 0.378 63.481 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 4.417 4.340 -0.002 0.000 0.195 31 R C 2.015 178.241 176.300 -0.123 0.000 0.935 31 R CA -0.119 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 1.476 121.995 120.570 -0.086 0.000 2.248 32 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 32 I C 2.003 178.053 176.117 -0.113 0.000 1.107 32 I CA 1.608 62.852 61.300 -0.093 0.000 1.373 32 I CB -0.298 37.665 38.000 -0.061 0.000 1.055 32 I HN 0.244 nan 8.210 nan 0.000 0.418 33 A N 0.215 122.976 122.820 -0.098 0.000 1.902 33 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 33 A C 2.506 179.966 177.584 -0.208 0.000 1.181 33 A CA 1.975 53.975 52.037 -0.062 0.000 0.623 33 A CB -1.288 17.760 19.000 0.079 0.000 0.818 33 A HN 0.530 nan 8.150 nan 0.000 0.443 34 A N -0.545 121.932 122.820 -0.573 0.000 1.873 34 A HA -0.050 4.269 4.320 -0.002 0.000 0.215 34 A C 2.443 179.823 177.584 -0.340 0.000 1.186 34 A CA 2.022 53.516 52.037 -0.905 0.000 0.616 34 A CB -0.920 17.469 19.000 -1.019 0.000 0.823 34 A HN 0.463 nan 8.150 nan 0.000 0.442 35 S N -0.017 115.538 115.700 -0.241 0.000 2.370 35 S HA -0.139 4.330 4.470 -0.002 0.000 0.226 35 S C 1.806 176.317 174.600 -0.147 0.000 1.033 35 S CA 1.572 59.669 58.200 -0.171 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 0.947 121.446 120.570 -0.119 0.000 2.252 36 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 36 I C 2.330 178.453 176.117 0.009 0.000 1.102 36 I CA 0.757 62.014 61.300 -0.072 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 4.114 4.340 -0.002 0.000 0.210 37 L C 2.610 179.584 176.870 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 41.509 42.059 0.302 0.000 0.893 37 L HN 0.104 nan 8.230 nan 0.000 0.432 38 R N -0.707 119.832 120.500 0.065 0.000 2.096 38 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 38 R C 2.296 178.560 176.300 -0.059 0.000 1.127 38 R CA 1.618 57.721 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 -0.458 120.740 121.223 -0.042 0.000 2.083 39 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 39 L C 2.523 179.461 176.870 0.114 0.000 1.083 39 L CA 1.537 56.371 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 4.310 4.556 -0.002 0.000 0.301 40 H C 1.908 177.332 175.328 0.160 0.000 1.082 40 H CA 1.701 57.807 56.048 0.098 0.000 1.342 40 H CB -0.201 29.618 29.762 0.095 0.000 1.389 40 H HN 0.268 nan 8.280 nan 0.000 0.511 41 F N 0.652 120.562 119.950 -0.066 0.000 2.102 41 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 41 F C 2.139 177.935 175.800 -0.006 0.000 1.105 41 F CA 2.104 60.027 58.000 -0.128 0.000 1.239 41 F CB -0.982 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 -1.420 117.382 119.070 -0.447 0.000 2.521 42 H HA -0.116 4.438 4.556 -0.002 0.000 0.286 42 H C 1.585 176.789 175.328 -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 4.526 4.640 -0.002 0.000 0.203 43 D C 2.228 178.522 176.300 -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 40.327 40.800 0.087 0.000 1.002 43 D HN 0.211 nan 8.370 nan 0.000 0.461 44 c N 0.004 118.566 118.600 -0.062 0.000 2.403 44 c HA -0.123 4.446 4.570 -0.002 0.000 0.279 44 c C 2.484 176.583 174.090 0.015 0.000 1.269 44 c CA 0.291 56.593 56.329 -0.044 0.000 1.774 44 c CB -1.571 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 4.649 4.527 -0.002 0.000 0.299 45 F C 0.887 176.558 175.800 -0.215 0.000 1.154 45 F CA 0.705 58.547 58.000 -0.262 0.000 1.446 45 F CB 0.011 38.765 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 4.346 4.120 -0.002 0.000 0.275 46 V C 0.150 176.158 176.094 -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 3.478 122.020 118.700 -0.263 0.000 2.741 47 N HA -0.155 4.583 4.740 -0.002 0.000 0.251 47 N C 0.401 175.789 175.510 -0.203 0.000 1.112 47 N CA 1.816 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 -1.927 106.784 108.800 -0.148 0.000 2.756 48 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.678 48 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.678 48 G C 0.022 174.896 174.900 -0.043 0.000 1.349 48 G CA -0.428 44.613 45.100 -0.098 0.000 0.847 48 G HN 0.798 nan 8.290 nan 0.000 0.548 49 c N 1.393 119.981 118.600 -0.019 0.000 2.305 49 c HA 0.475 5.044 4.570 -0.002 0.000 0.378 49 c C 0.965 175.083 174.090 0.046 0.000 1.047 49 c CA 0.162 56.510 56.329 0.031 0.000 1.385 49 c CB -1.283 41.275 42.510 0.080 0.000 1.825 49 c HN 0.791 nan 8.230 nan 0.000 0.508 50 D N 0.555 120.987 120.400 0.052 0.000 2.563 50 D HA 0.249 4.888 4.640 -0.002 0.000 0.237 50 D C 1.101 177.446 176.300 0.074 0.000 1.282 50 D CA 0.270 54.305 54.000 0.058 0.000 0.816 50 D CB -0.208 40.628 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 -0.290 4.029 4.320 -0.002 0.000 0.263 51 A C 1.874 179.507 177.584 0.081 0.000 1.391 51 A CA 1.431 53.524 52.037 0.093 0.000 0.866 51 A CB -2.613 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 4.394 4.470 -0.002 0.000 0.231 52 S C 1.711 176.338 174.600 0.045 0.000 1.022 52 S CA 1.236 59.468 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 1.250 nan 8.310 nan 0.000 0.480 53 I N 0.781 121.409 120.570 0.097 0.000 2.614 53 I HA 0.001 4.170 4.170 -0.002 0.000 0.258 53 I C 1.650 177.839 176.117 0.119 0.000 1.189 53 I CA 0.943 62.315 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 0.465 121.758 121.223 0.117 0.000 2.492 54 L HA 0.060 4.399 4.340 -0.002 0.000 0.223 54 L C 0.763 177.637 176.870 0.008 0.000 1.132 54 L CA -0.017 54.884 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 0.621 121.856 121.223 0.020 0.000 2.416 55 L HA 0.059 4.398 4.340 -0.002 0.000 0.272 55 L C 0.105 176.991 176.870 0.026 0.000 1.161 55 L CA -0.047 54.826 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 1.867 122.272 120.400 0.008 0.000 2.348 56 D HA 0.077 4.716 4.640 -0.002 0.000 0.249 56 D C 0.152 176.433 176.300 -0.031 0.000 1.110 56 D CA -0.331 53.641 54.000 -0.047 0.000 0.967 56 D CB 0.721 41.481 40.800 -0.067 0.000 1.139 56 D HN 0.427 nan 8.370 nan 0.000 0.466 57 N N -0.076 118.581 118.700 -0.071 0.000 2.407 57 N HA -0.004 4.734 4.740 -0.002 0.000 0.250 57 N C -0.154 175.214 175.510 -0.237 0.000 1.236 57 N CA 0.667 53.646 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 4.606 4.350 -0.002 0.000 0.290 58 T C 1.188 175.664 174.700 -0.372 0.000 1.099 58 T CA -0.444 61.368 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 0.105 4.454 4.350 -0.002 0.000 0.259 59 T C 1.753 176.350 174.700 -0.172 0.000 1.122 59 T CA 0.828 62.820 62.100 -0.180 0.000 1.095 59 T CB -0.485 68.312 68.868 -0.119 0.000 0.930 59 T HN 0.448 nan 8.240 nan 0.000 0.508 60 S N 0.914 116.457 115.700 -0.262 0.000 2.456 60 S HA 0.394 4.863 4.470 -0.002 0.000 0.224 60 S C 0.102 174.685 174.600 -0.028 0.000 1.035 60 S CA -0.292 57.831 58.200 -0.129 0.000 0.940 60 S CB -0.185 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 -0.269 119.643 119.950 -0.063 0.000 2.654 61 F HA 0.697 5.223 4.527 -0.001 0.000 0.308 61 F C -0.860 174.896 175.800 -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 0.673 121.290 120.500 0.195 0.000 2.457 62 R HA 0.488 4.827 4.340 -0.002 0.000 0.284 62 R C -0.102 176.304 176.300 0.177 0.000 1.024 62 R CA -0.742 55.425 56.100 0.112 0.000 1.025 62 R CB 1.552 31.893 30.300 0.068 0.000 1.063 62 R HN 0.878 nan 8.270 nan 0.000 0.493 63 T N 0.494 115.111 114.554 0.104 0.000 2.918 63 T HA 0.008 4.356 4.350 -0.002 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 2.095 122.320 120.200 0.042 0.000 2.418 64 E HA -0.027 4.321 4.350 -0.002 0.000 0.197 64 E C 1.816 178.451 176.600 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 0.631 121.045 120.400 0.023 0.000 2.442 65 K HA -0.107 4.212 4.320 -0.002 0.000 0.198 65 K C 0.790 177.426 176.600 0.061 0.000 1.042 65 K CA 0.755 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 0.351 120.786 120.400 0.059 0.000 2.350 66 D HA 0.068 4.707 4.640 -0.002 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 0.195 41.031 40.800 0.061 0.000 0.926 66 D HN 0.124 nan 8.370 nan 0.000 0.520 67 A N 0.664 123.549 122.820 0.108 0.000 2.466 67 A HA 0.135 4.453 4.320 -0.002 0.000 0.238 67 A C -0.066 177.630 177.584 0.186 0.000 1.074 67 A CA -0.331 51.784 52.037 0.130 0.000 0.774 67 A CB -0.109 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 1.914 121.901 119.950 0.062 0.000 2.533 68 F HA 0.443 4.968 4.527 -0.002 0.000 0.378 68 F C 1.263 177.093 175.800 0.050 0.000 1.070 68 F CA 0.924 58.977 58.000 0.088 0.000 1.172 68 F CB -0.072 38.990 39.000 0.103 0.000 1.085 68 F HN 1.085 nan 8.300 nan 0.000 0.552 69 G N 4.389 113.011 108.800 -0.297 0.000 2.352 69 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.204 69 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.204 69 G C 0.952 175.854 174.900 0.004 0.000 1.004 69 G CA 0.216 45.126 45.100 -0.318 0.000 0.648 69 G HN 0.555 nan 8.290 nan 0.000 0.491 70 N N 0.896 119.639 118.700 0.072 0.000 2.571 70 N HA 0.381 5.120 4.740 -0.002 0.000 0.195 70 N C 1.353 176.967 175.510 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 1.762 124.677 122.820 0.159 0.000 2.566 71 A HA 0.076 4.395 4.320 -0.002 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 18.688 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 4.562 4.740 -0.002 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 0.812 nan 8.380 nan 0.000 0.547 73 S N -2.281 113.514 115.700 0.158 0.000 3.916 73 S HA 0.441 4.910 4.470 -0.002 0.000 0.231 73 S C 0.269 174.934 174.600 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 2.490 125.391 122.820 0.135 0.000 2.407 74 A HA 0.698 5.017 4.320 -0.002 0.000 0.248 74 A C 0.177 177.781 177.584 0.034 0.000 1.082 74 A CA -0.150 51.933 52.037 0.077 0.000 0.785 74 A CB 0.058 19.186 19.000 0.212 0.000 1.020 74 A HN 0.739 nan 8.150 nan 0.000 0.489 75 R N -0.320 120.043 120.500 -0.228 0.000 2.747 75 R HA 0.726 5.065 4.340 -0.002 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 0.526 30.777 30.300 -0.082 0.000 1.253 75 R HN 1.988 nan 8.270 nan 0.000 0.461 76 G N -0.492 108.100 108.800 -0.346 0.000 2.176 76 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.232 76 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.232 76 G C 0.243 174.996 174.900 -0.244 0.000 0.986 76 G CA 0.204 45.142 45.100 -0.272 0.000 0.643 76 G HN 0.421 nan 8.290 nan 0.000 0.522 77 F N 1.542 121.500 119.950 0.013 0.000 2.120 77 F HA 0.023 4.549 4.527 -0.002 0.000 0.300 77 F C 0.657 176.463 175.800 0.010 0.000 1.095 77 F CA 2.088 60.097 58.000 0.016 0.000 1.249 77 F CB -1.579 37.434 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 1.087 64.245 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 -0.155 119.773 119.914 0.023 0.000 2.453 79 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 79 V C 2.312 178.407 176.094 0.002 0.000 1.048 79 V CA 1.366 63.665 62.300 -0.002 0.000 1.049 79 V CB -0.988 30.817 31.823 -0.030 0.000 0.672 79 V HN 0.041 nan 8.190 nan 0.000 0.457 80 I N 0.302 120.881 120.570 0.015 0.000 2.286 80 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 80 I C 2.280 178.418 176.117 0.036 0.000 1.115 80 I CA 1.523 62.839 61.300 0.026 0.000 1.392 80 I CB -1.220 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 4.486 4.640 -0.002 0.000 0.197 81 D C 2.352 178.664 176.300 0.020 0.000 0.987 81 D CA 1.022 55.047 54.000 0.043 0.000 0.829 81 D CB -0.165 40.666 40.800 0.051 0.000 0.961 81 D HN 0.319 nan 8.370 nan 0.000 0.460 82 R N -0.128 120.381 120.500 0.015 0.000 2.081 82 R HA -0.040 4.299 4.340 -0.002 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 0.229 nan 8.270 nan 0.000 0.436 83 M N 0.378 119.972 119.600 -0.011 0.000 2.067 83 M HA -0.211 4.268 4.480 -0.002 0.000 0.260 83 M C 2.278 178.562 176.300 -0.027 0.000 1.069 83 M CA 1.656 56.941 55.300 -0.024 0.000 1.117 83 M CB -0.089 32.494 32.600 -0.029 0.000 1.334 83 M HN -0.146 nan 8.290 nan 0.000 0.407 84 K N 0.528 120.919 120.400 -0.015 0.000 2.057 84 K HA -0.084 4.235 4.320 -0.002 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 4.254 4.320 -0.002 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 -0.669 122.139 122.820 -0.020 0.000 1.902 86 A HA 0.013 4.331 4.320 -0.002 0.000 0.217 86 A C 2.220 179.784 177.584 -0.033 0.000 1.181 86 A CA 1.785 53.808 52.037 -0.024 0.000 0.623 86 A CB -0.890 18.094 19.000 -0.027 0.000 0.818 86 A HN 0.404 nan 8.150 nan 0.000 0.443 87 V N 0.210 120.098 119.914 -0.044 0.000 2.427 87 V HA -0.175 3.943 4.120 -0.002 0.000 0.248 87 V C 2.484 178.548 176.094 -0.050 0.000 1.051 87 V CA 1.934 64.197 62.300 -0.061 0.000 1.048 87 V CB -0.680 31.090 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 -0.133 4.216 4.350 -0.002 0.000 0.194 88 E C 2.456 179.045 176.600 -0.019 0.000 0.988 88 E CA 1.482 57.868 56.400 -0.023 0.000 0.811 88 E CB -0.235 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 0.807 116.495 115.700 -0.019 0.000 2.387 89 S HA -0.050 4.418 4.470 -0.002 0.000 0.226 89 S C 2.077 176.666 174.600 -0.017 0.000 1.026 89 S CA 0.955 59.146 58.200 -0.015 0.000 0.972 89 S CB -0.017 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 0.152 122.957 122.820 -0.024 0.000 1.898 90 A HA 0.093 4.411 4.320 -0.002 0.000 0.214 90 A C 1.067 178.636 177.584 -0.025 0.000 1.183 90 A CA 0.666 52.688 52.037 -0.026 0.000 0.622 90 A CB -0.255 18.725 19.000 -0.033 0.000 0.824 90 A HN 0.562 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 0.434 5.002 4.570 -0.002 0.000 0.250 91 c C -2.923 171.155 174.090 -0.020 0.000 1.151 91 c CA -1.745 54.568 56.329 -0.027 0.000 1.449 91 c CB 0.169 42.653 42.510 -0.044 0.000 1.825 91 c HN 0.257 nan 8.230 nan 0.000 0.478 92 P HA 0.098 nan 4.420 nan 0.000 0.264 92 P C 0.243 177.549 177.300 0.010 0.000 1.183 92 P CA 0.610 63.709 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 0.563 121.071 120.500 0.014 0.000 3.301 93 R HA -0.183 4.156 4.340 -0.002 0.000 0.249 93 R C 0.350 176.681 176.300 0.052 0.000 0.964 93 R CA 0.893 57.011 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 4.484 4.350 -0.002 0.000 0.246 94 T C 0.619 175.409 174.700 0.150 0.000 0.983 94 T CA 0.430 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 -0.040 0.000 2.383 95 V HA 0.475 4.594 4.120 -0.002 0.000 0.275 95 V C 0.477 176.572 176.094 0.001 0.000 1.036 95 V CA -1.140 61.066 62.300 -0.157 0.000 0.889 95 V CB 0.974 32.530 31.823 -0.445 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 4.530 4.470 -0.002 0.000 0.270 96 S C 1.181 175.807 174.600 0.044 0.000 1.346 96 S CA -0.377 57.873 58.200 0.084 0.000 1.018 96 S CB 0.849 64.111 63.200 0.102 0.000 0.899 96 S HN 0.724 nan 8.310 nan 0.000 0.542 97 c N 1.268 119.894 118.600 0.044 0.000 2.450 97 c HA 0.097 4.666 4.570 -0.002 0.000 0.279 97 c C 3.111 177.232 174.090 0.053 0.000 1.335 97 c CA 0.743 57.096 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 0.822 123.679 122.820 0.063 0.000 1.902 98 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 98 A C 1.806 179.431 177.584 0.069 0.000 1.181 98 A CA 2.199 54.282 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 -0.780 119.657 120.400 0.062 0.000 2.149 99 D HA -0.065 4.574 4.640 -0.002 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 40.637 40.800 0.192 0.000 0.966 99 D HN 0.297 nan 8.370 nan 0.000 0.476 100 L N 0.517 121.732 121.223 -0.012 0.000 2.017 100 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 100 L C 2.068 178.901 176.870 -0.061 0.000 1.073 100 L CA 1.246 56.055 54.840 -0.052 0.000 0.745 100 L CB -0.577 41.457 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 4.182 4.340 -0.002 0.000 0.210 101 L C 2.266 179.024 176.870 -0.186 0.000 1.092 101 L CA 2.192 57.014 54.840 -0.029 0.000 0.759 101 L CB -1.020 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 -0.294 114.115 114.554 -0.240 0.000 2.737 102 T HA -0.099 4.250 4.350 -0.002 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 1.471 121.901 120.570 -0.233 0.000 2.226 103 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 103 I C 2.926 178.907 176.117 -0.227 0.000 1.100 103 I CA 0.995 62.159 61.300 -0.226 0.000 1.374 103 I CB -0.490 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 0.851 123.563 122.820 -0.179 0.000 1.933 104 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 104 A C 2.545 180.046 177.584 -0.139 0.000 1.175 104 A CA 1.874 53.828 52.037 -0.137 0.000 0.628 104 A CB -0.736 18.207 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 -0.183 4.136 4.320 -0.002 0.000 0.216 105 A C 2.220 179.734 177.584 -0.117 0.000 1.181 105 A CA 1.714 53.688 52.037 -0.105 0.000 0.620 105 A CB -0.505 18.412 19.000 -0.138 0.000 0.819 105 A HN 0.558 nan 8.150 nan 0.000 0.442 106 Q N -0.619 119.009 119.800 -0.287 0.000 2.050 106 Q HA -0.216 4.122 4.340 -0.002 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 27.798 28.738 -0.998 0.000 0.898 106 Q HN 0.640 nan 8.270 nan 0.000 0.424 107 Q N 0.099 119.718 119.800 -0.302 0.000 2.135 107 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 107 Q C 2.226 178.151 176.000 -0.126 0.000 0.981 107 Q CA 1.464 57.144 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 0.281 115.930 115.700 -0.085 0.000 2.368 108 S HA -0.094 4.375 4.470 -0.002 0.000 0.225 108 S C 2.164 176.784 174.600 0.033 0.000 1.030 108 S CA 1.036 59.238 58.200 0.004 0.000 0.999 108 S CB -0.144 63.081 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 3.963 4.120 -0.002 0.000 0.245 109 V C 2.511 178.402 176.094 -0.338 0.000 1.045 109 V CA 2.043 64.137 62.300 -0.343 0.000 1.024 109 V CB -1.200 30.358 31.823 -0.443 0.000 0.651 109 V HN 0.500 nan 8.190 nan 0.000 0.449 110 T N 0.418 114.843 114.554 -0.215 0.000 2.708 110 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 110 T C 1.881 176.530 174.700 -0.085 0.000 1.037 110 T CA 1.438 63.444 62.100 -0.157 0.000 1.146 110 T CB -0.314 68.473 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 -0.013 4.326 4.340 -0.002 0.000 0.212 111 L C 2.565 179.458 176.870 0.037 0.000 1.103 111 L CA 0.806 55.642 54.840 -0.007 0.000 0.769 111 L CB -0.431 41.627 42.059 -0.002 0.000 0.908 111 L HN 0.229 nan 8.230 nan 0.000 0.438 112 A N -0.781 122.075 122.820 0.059 0.000 2.278 112 A HA 0.371 4.690 4.320 -0.002 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 -2.098 106.732 108.800 0.050 0.000 2.159 113 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.227 113 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.227 113 G C 0.741 175.683 174.900 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 0.204 108.915 108.800 -0.149 0.000 2.508 114 G HA2 0.707 4.666 3.960 -0.002 0.000 0.278 114 G HA3 0.707 4.666 3.960 -0.002 0.000 0.278 114 G C -1.662 172.862 174.900 -0.627 0.000 1.389 114 G CA -0.391 44.367 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 -0.597 176.712 177.300 0.015 0.000 1.246 115 P CA -0.093 62.760 63.100 -0.412 0.000 0.795 115 P CB 1.494 32.893 31.700 -0.502 0.000 1.006 116 S N 1.292 117.068 115.700 0.126 0.000 2.473 116 S HA 0.766 5.234 4.470 -0.002 0.000 0.307 116 S C -1.462 173.332 174.600 0.323 0.000 1.094 116 S CA -0.587 57.710 58.200 0.162 0.000 1.070 116 S CB 0.077 63.299 63.200 0.037 0.000 1.019 116 S HN 0.625 nan 8.310 nan 0.000 0.480 117 W N 3.317 124.564 121.300 -0.088 0.000 3.066 117 W HA 0.606 5.265 4.660 -0.001 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 0.631 30.050 29.460 -0.068 0.000 1.434 117 W HN 0.496 nan 8.180 nan 0.000 0.572 118 R N 2.697 123.192 120.500 -0.008 0.000 2.207 118 R HA 0.434 4.773 4.340 -0.002 0.000 0.334 118 R C 0.053 176.309 176.300 -0.073 0.000 1.013 118 R CA -0.779 55.250 56.100 -0.118 0.000 0.858 118 R CB 1.389 31.684 30.300 -0.009 0.000 1.094 118 R HN 0.531 nan 8.270 nan 0.000 0.457 119 V N 1.634 121.406 119.914 -0.237 0.000 2.686 119 V HA 0.341 4.459 4.120 -0.002 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 -0.668 176.626 177.300 -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 5.125 4.340 -0.002 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 0.024 108.335 108.800 -0.815 0.000 2.198 122 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.156 122 G HA3 -0.135 3.824 3.960 -0.002 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 -1.537 0.000 0.692 122 G HN 0.434 nan 8.290 nan 0.000 0.492 123 R N 0.462 120.769 120.500 -0.322 0.000 2.582 123 R HA 0.694 5.033 4.340 -0.002 0.000 0.271 123 R C 0.576 176.831 176.300 -0.075 0.000 1.078 123 R CA -0.127 55.887 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 0.769 121.249 120.500 -0.033 0.000 2.902 124 R HA 0.330 4.669 4.340 -0.002 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 1.011 121.434 120.400 0.038 0.000 2.210 125 D HA 0.109 4.748 4.640 -0.002 0.000 0.249 125 D C 0.323 176.644 176.300 0.035 0.000 1.078 125 D CA -0.101 53.924 54.000 0.041 0.000 0.875 125 D CB 1.539 42.365 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 4.530 4.470 -0.002 0.000 0.265 126 S C 0.769 175.356 174.600 -0.022 0.000 1.342 126 S CA -0.406 57.816 58.200 0.035 0.000 1.005 126 S CB 0.778 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 0.923 122.117 121.223 -0.048 0.000 2.607 127 L HA 0.355 4.694 4.340 -0.002 0.000 0.228 127 L C 0.805 177.532 176.870 -0.237 0.000 1.123 127 L CA 0.709 55.508 54.840 -0.068 0.000 0.890 127 L CB -1.116 40.934 42.059 -0.015 0.000 1.103 127 L HN 0.965 nan 8.230 nan 0.000 0.468 128 Q N -2.166 117.320 119.800 -0.524 0.000 2.685 128 Q HA 0.763 5.101 4.340 -0.002 0.000 0.301 128 Q C -1.451 173.684 176.000 -1.442 0.000 0.924 128 Q CA -0.882 54.131 55.803 -1.318 0.000 0.755 128 Q CB 1.694 29.746 28.738 -1.143 0.000 1.470 128 Q HN -0.108 nan 8.270 nan 0.000 0.434 129 A N 0.587 122.356 122.820 -1.752 0.000 2.311 129 A HA 0.811 5.130 4.320 -0.002 0.000 0.334 129 A C -1.301 175.624 177.584 -1.097 0.000 1.139 129 A CA -0.721 50.717 52.037 -0.999 0.000 0.830 129 A CB 0.559 19.337 19.000 -0.369 0.000 1.234 129 A HN 0.549 nan 8.150 nan 0.000 0.483 130 F N 2.033 121.914 119.950 -0.115 0.000 2.550 130 F HA 0.259 4.786 4.527 -0.001 0.000 0.348 130 F C 0.827 176.617 175.800 -0.017 0.000 1.219 130 F CA -0.476 57.487 58.000 -0.062 0.000 1.203 130 F CB 1.044 40.003 39.000 -0.069 0.000 1.436 130 F HN 0.506 nan 8.300 nan 0.000 0.541 131 L N 0.952 122.237 121.223 0.103 0.000 1.994 131 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 131 L C 1.738 178.670 176.870 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 -0.774 119.690 120.400 0.107 0.000 2.149 132 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 132 D C 2.124 178.479 176.300 0.092 0.000 0.990 132 D CA 1.373 55.430 54.000 0.095 0.000 0.839 132 D CB -0.210 40.643 40.800 0.087 0.000 0.948 132 D HN 0.306 nan 8.370 nan 0.000 0.460 133 L N 0.373 121.659 121.223 0.104 0.000 2.093 133 L HA 0.005 4.343 4.340 -0.002 0.000 0.208 133 L C 2.027 178.926 176.870 0.049 0.000 1.085 133 L CA 1.521 56.398 54.840 0.062 0.000 0.755 133 L CB -0.732 41.347 42.059 0.034 0.000 0.904 133 L HN -0.010 nan 8.230 nan 0.000 0.435 134 A N -0.671 122.187 122.820 0.064 0.000 1.933 134 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 134 A C 2.032 179.630 177.584 0.023 0.000 1.175 134 A CA 1.699 53.746 52.037 0.016 0.000 0.628 134 A CB -0.699 18.313 19.000 0.020 0.000 0.814 134 A HN 0.560 nan 8.150 nan 0.000 0.444 135 N N -0.134 118.612 118.700 0.076 0.000 2.453 135 N HA 0.009 4.748 4.740 -0.002 0.000 0.183 135 N C 1.430 177.023 175.510 0.137 0.000 1.041 135 N CA 1.186 54.311 53.050 0.124 0.000 0.900 135 N CB -0.134 38.434 38.487 0.134 0.000 0.961 135 N HN 0.522 nan 8.380 nan 0.000 0.443 136 A N -0.349 122.535 122.820 0.106 0.000 2.108 136 A HA 0.180 4.499 4.320 -0.002 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 0.073 nan 8.150 nan 0.000 0.477 137 N N -0.036 118.713 118.700 0.082 0.000 2.368 137 N HA 0.151 4.890 4.740 -0.002 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 -0.171 38.331 38.487 0.025 0.000 0.995 137 N HN 0.377 nan 8.380 nan 0.000 0.437 138 L N 3.188 124.404 121.223 -0.012 0.000 2.410 138 L HA 0.211 4.549 4.340 -0.002 0.000 0.273 138 L C -1.890 174.895 176.870 -0.141 0.000 1.144 138 L CA -1.453 53.280 54.840 -0.178 0.000 0.863 138 L CB 0.195 41.995 42.059 -0.430 0.000 1.140 138 L HN -0.014 nan 8.230 nan 0.000 0.463 139 P HA 0.191 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 -0.379 62.509 63.100 -0.354 0.000 0.780 139 P CB 1.229 32.968 31.700 0.065 0.000 0.901 140 A N 4.263 126.139 122.820 -1.574 0.000 2.306 140 A HA 0.565 4.884 4.320 -0.002 0.000 0.330 140 A C -1.542 175.494 177.584 -0.914 0.000 1.146 140 A CA -1.647 49.644 52.037 -1.243 0.000 0.827 140 A CB 0.334 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 0.588 177.919 177.300 0.052 0.000 1.153 141 P CA 1.121 64.132 63.100 -0.149 0.000 0.777 141 P CB -0.137 31.545 31.700 -0.031 0.000 0.794 142 F N -3.872 116.203 119.950 0.209 0.000 2.693 142 F HA 0.384 4.909 4.527 -0.002 0.000 0.303 142 F C 0.616 176.661 175.800 0.408 0.000 1.097 142 F CA -1.577 56.602 58.000 0.299 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 2.693 122.684 119.950 0.067 0.000 2.506 143 F HA 0.270 4.796 4.527 -0.002 0.000 0.351 143 F C 1.370 177.266 175.800 0.160 0.000 1.136 143 F CA -1.325 56.750 58.000 0.125 0.000 1.298 143 F CB 0.585 39.613 39.000 0.047 0.000 1.145 143 F HN 0.079 nan 8.300 nan 0.000 0.593 144 T N 1.137 115.856 114.554 0.275 0.000 2.816 144 T HA 0.269 4.617 4.350 -0.002 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 0.961 122.258 121.223 0.123 0.000 2.013 145 L HA -0.020 4.319 4.340 -0.002 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 40.763 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 1.327 178.642 177.300 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 -1.074 118.729 119.800 0.005 0.000 2.172 147 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 147 Q C 2.112 178.183 176.000 0.118 0.000 0.964 147 Q CA 0.905 56.651 55.803 -0.094 0.000 0.855 147 Q CB -0.521 27.987 28.738 -0.383 0.000 0.918 147 Q HN 0.266 nan 8.270 nan 0.000 0.444 148 L N 0.306 121.668 121.223 0.232 0.000 2.093 148 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 148 L C 2.154 179.150 176.870 0.211 0.000 1.085 148 L CA 1.164 56.187 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 -0.216 120.250 120.400 0.111 0.000 2.057 149 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 149 K C 1.716 178.418 176.600 0.170 0.000 1.050 149 K CA 1.387 57.731 56.287 0.096 0.000 0.935 149 K CB -0.084 32.446 32.500 0.050 0.000 0.715 149 K HN 0.225 nan 8.250 nan 0.000 0.439 150 D N 0.057 120.542 120.400 0.142 0.000 2.117 150 D HA -0.135 4.504 4.640 -0.002 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 -0.300 40.535 40.800 0.058 0.000 0.961 150 D HN 0.011 nan 8.370 nan 0.000 0.460 151 S N -0.626 115.265 115.700 0.319 0.000 2.370 151 S HA -0.161 4.307 4.470 -0.002 0.000 0.226 151 S C 1.839 176.707 174.600 0.447 0.000 1.033 151 S CA 0.865 59.328 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 1.593 121.695 119.950 0.253 0.000 2.163 152 F HA 0.258 4.784 4.527 -0.002 0.000 0.297 152 F C 2.564 178.379 175.800 0.024 0.000 1.094 152 F CA 0.984 59.107 58.000 0.205 0.000 1.290 152 F CB -0.654 38.498 39.000 0.252 0.000 1.017 152 F HN 0.156 nan 8.300 nan 0.000 0.483 153 R N 0.547 121.183 120.500 0.228 0.000 2.120 153 R HA -0.218 4.121 4.340 -0.002 0.000 0.234 153 R C 2.029 178.337 176.300 0.013 0.000 1.123 153 R CA 1.581 57.740 56.100 0.098 0.000 0.975 153 R CB -0.505 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 0.215 118.921 118.700 0.010 0.000 2.205 154 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 154 N C 1.305 176.730 175.510 -0.142 0.000 1.015 154 N CA 1.765 54.787 53.050 -0.046 0.000 0.862 154 N CB 0.103 38.581 38.487 -0.015 0.000 0.986 154 N HN 0.212 nan 8.380 nan 0.000 0.429 155 V N -4.489 115.271 119.914 -0.258 0.000 3.376 155 V HA 0.599 4.718 4.120 -0.002 0.000 0.313 155 V C 1.190 177.132 176.094 -0.254 0.000 1.393 155 V CA 0.244 62.328 62.300 -0.361 0.000 1.125 155 V CB -0.144 31.229 31.823 -0.750 0.000 1.037 155 V HN 0.279 nan 8.190 nan 0.000 0.440 156 G N 1.013 109.727 108.800 -0.145 0.000 2.194 156 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.236 156 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.236 156 G C 0.022 174.904 174.900 -0.031 0.000 0.987 156 G CA 0.078 45.129 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 4.632 4.340 -0.002 0.000 0.256 157 L C 1.172 178.145 176.870 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 1.387 120.148 118.700 0.101 0.000 2.313 158 N HA 0.003 4.741 4.740 -0.002 0.000 0.207 158 N C 0.260 175.818 175.510 0.080 0.000 1.141 158 N CA -0.161 52.943 53.050 0.090 0.000 0.830 158 N CB 0.243 38.761 38.487 0.051 0.000 1.008 158 N HN 0.398 nan 8.380 nan 0.000 0.481 159 R N -0.435 120.122 120.500 0.095 0.000 2.532 159 R HA 0.360 4.699 4.340 -0.002 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 31.626 30.300 0.071 0.000 1.124 159 R HN -0.043 nan 8.270 nan 0.000 0.463 160 S N 0.605 116.332 115.700 0.045 0.000 2.399 160 S HA -0.170 4.298 4.470 -0.002 0.000 0.231 160 S C 1.846 176.476 174.600 0.050 0.000 1.022 160 S CA 1.835 60.051 58.200 0.025 0.000 0.983 160 S CB -0.066 63.136 63.200 0.003 0.000 0.803 160 S HN 0.795 nan 8.310 nan 0.000 0.480 161 S N 1.781 117.530 115.700 0.083 0.000 2.402 161 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 161 S C 1.330 176.049 174.600 0.197 0.000 1.021 161 S CA 0.976 59.271 58.200 0.159 0.000 0.974 161 S CB -0.413 62.888 63.200 0.169 0.000 0.800 161 S HN 0.356 nan 8.310 nan 0.000 0.484 162 D N 1.699 122.196 120.400 0.162 0.000 2.092 162 D HA -0.059 4.580 4.640 -0.002 0.000 0.193 162 D C 1.924 178.362 176.300 0.229 0.000 0.994 162 D CA 1.145 55.275 54.000 0.217 0.000 0.828 162 D CB -0.523 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 0.838 122.083 121.223 0.036 0.000 1.994 163 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 163 L C 2.314 179.145 176.870 -0.064 0.000 1.071 163 L CA 1.424 56.062 54.840 -0.337 0.000 0.745 163 L CB -0.584 41.197 42.059 -0.462 0.000 0.892 163 L HN -0.127 nan 8.230 nan 0.000 0.431 164 V N 0.187 120.160 119.914 0.099 0.000 2.343 164 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 164 V C 2.787 179.191 176.094 0.516 0.000 1.051 164 V CA 1.623 64.093 62.300 0.284 0.000 1.036 164 V CB -1.518 30.442 31.823 0.229 0.000 0.654 164 V HN 0.610 nan 8.190 nan 0.000 0.451 165 A N -0.223 122.915 122.820 0.529 0.000 1.873 165 A HA -0.091 4.228 4.320 -0.002 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 -0.317 121.090 121.223 0.307 0.000 2.201 166 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 166 L C 2.557 179.439 176.870 0.019 0.000 1.105 166 L CA 1.071 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 0.130 115.796 115.700 -0.056 0.000 2.469 167 S HA -0.093 4.376 4.470 -0.002 0.000 0.238 167 S C 1.925 176.063 174.600 -0.771 0.000 0.998 167 S CA 0.957 58.930 58.200 -0.378 0.000 0.957 167 S CB -0.299 62.819 63.200 -0.137 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 0.018 3.977 3.960 -0.002 0.000 0.214 168 G HA3 0.018 3.977 3.960 -0.002 0.000 0.214 168 G C 1.215 175.751 174.900 -0.606 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 3.856 3.960 -0.002 0.000 0.216 169 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 169 G C 1.066 175.875 174.900 -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 -0.542 118.151 119.070 -0.630 0.000 2.592 170 H HA 0.134 4.688 4.556 -0.002 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 -0.689 0.000 1.175 170 H CB 0.519 29.723 29.762 -0.930 0.000 1.378 170 H HN 0.242 nan 8.280 nan 0.000 0.576 171 T N 0.618 115.005 114.554 -0.277 0.000 3.088 171 T HA -0.016 4.333 4.350 -0.002 0.000 0.259 171 T C -0.121 174.615 174.700 0.060 0.000 1.122 171 T CA 0.223 62.185 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 -1.390 118.546 119.950 -0.024 0.000 2.754 172 F HA 0.738 5.264 4.527 -0.002 0.000 0.320 172 F C 0.115 176.001 175.800 0.143 0.000 1.156 172 F CA -1.888 56.159 58.000 0.079 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 4.122 3.960 -0.002 0.000 0.668 173 G HA3 0.164 4.122 3.960 -0.002 0.000 0.668 173 G C -1.686 173.351 174.900 0.228 0.000 1.320 173 G CA -0.706 44.423 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 0.592 4.910 4.320 -0.002 0.000 0.241 174 K C -0.361 176.202 176.600 -0.061 0.000 0.994 174 K CA -1.035 55.272 56.287 0.035 0.000 0.839 174 K CB 2.373 34.873 32.500 0.001 0.000 1.244 174 K HN 0.744 nan 8.250 nan 0.000 0.443 175 N N 1.387 119.907 118.700 -0.301 0.000 2.260 175 N HA 0.112 4.851 4.740 -0.002 0.000 0.293 175 N C -1.203 174.253 175.510 -0.090 0.000 1.058 175 N CA -0.303 52.568 53.050 -0.299 0.000 0.824 175 N CB 1.916 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 4.538 4.340 -0.002 0.000 0.249 176 Q C 1.126 177.091 176.000 -0.058 0.000 0.957 176 Q CA -0.500 55.306 55.803 0.004 0.000 0.882 176 Q CB 1.422 30.127 28.738 -0.054 0.000 1.235 176 Q HN 0.660 nan 8.270 nan 0.000 0.439 177 c N 1.631 120.181 118.600 -0.084 0.000 2.391 177 c HA -0.224 4.344 4.570 -0.002 0.000 0.276 177 c C 2.468 176.504 174.090 -0.090 0.000 1.217 177 c CA 1.458 57.746 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 0.218 120.589 120.500 -0.215 0.000 2.154 178 R HA -0.179 4.160 4.340 -0.002 0.000 0.248 178 R C 1.485 177.639 176.300 -0.243 0.000 1.155 178 R CA 2.122 58.048 56.100 -0.291 0.000 0.979 178 R CB -0.905 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 1.367 121.362 119.950 0.074 0.000 2.811 179 F HA 0.220 4.746 4.527 -0.002 0.000 0.301 179 F C 1.733 177.594 175.800 0.101 0.000 1.151 179 F CA -0.078 57.985 58.000 0.105 0.000 1.412 179 F CB 0.106 39.148 39.000 0.069 0.000 1.113 179 F HN 0.132 nan 8.300 nan 0.000 0.579 180 I N -5.136 115.536 120.570 0.169 0.000 4.225 180 I HA 0.123 4.291 4.170 -0.002 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 2.626 122.294 119.600 0.112 0.000 2.149 181 M HA -0.163 4.316 4.480 -0.002 0.000 0.261 181 M C 1.950 178.369 176.300 0.197 0.000 1.064 181 M CA 2.053 57.454 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 -0.185 120.338 120.400 0.205 0.000 2.117 182 D HA -0.188 4.451 4.640 -0.002 0.000 0.198 182 D C 1.923 178.402 176.300 0.298 0.000 0.982 182 D CA 1.215 55.367 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 4.319 4.340 -0.002 0.000 0.232 183 R C 2.000 178.229 176.300 -0.118 0.000 1.117 183 R CA 0.535 56.640 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 -1.555 119.557 121.223 -0.184 0.000 2.162 184 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 184 L C 1.186 177.674 176.870 -0.637 0.000 1.086 184 L CA 1.697 56.228 54.840 -0.515 0.000 0.778 184 L CB -0.219 41.359 42.059 -0.801 0.000 0.928 184 L HN 0.112 nan 8.230 nan 0.000 0.446 185 Y N -3.025 117.300 120.300 0.043 0.000 2.452 185 Y HA 0.321 4.870 4.550 -0.002 0.000 0.262 185 Y C 0.601 176.539 175.900 0.064 0.000 1.089 185 Y CA -0.758 57.367 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 4.811 4.740 -0.002 0.000 0.220 186 N C -1.963 173.669 175.510 0.203 0.000 1.428 186 N CA -0.278 52.880 53.050 0.181 0.000 0.748 186 N CB -0.245 38.324 38.487 0.136 0.000 1.484 186 N HN -0.002 nan 8.380 nan 0.000 0.578 187 F N 2.549 122.530 119.950 0.051 0.000 2.420 187 F HA 0.387 4.913 4.527 -0.002 0.000 0.352 187 F C 1.148 176.978 175.800 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 5.067 120.453 115.700 -0.523 0.000 3.581 188 S HA -0.281 4.187 4.470 -0.002 0.000 0.354 188 S C 0.358 174.877 174.600 -0.135 0.000 1.059 188 S CA 0.896 58.870 58.200 -0.377 0.000 1.060 188 S CB -1.579 61.386 63.200 -0.392 0.000 0.908 188 S HN 0.925 nan 8.310 nan 0.000 0.475 189 N N -2.028 116.626 118.700 -0.077 0.000 2.714 189 N HA -0.226 4.513 4.740 -0.002 0.000 0.250 189 N C 0.789 176.301 175.510 0.003 0.000 1.117 189 N CA 1.595 54.629 53.050 -0.027 0.000 0.719 189 N CB -2.045 36.419 38.487 -0.039 0.000 1.081 189 N HN 0.945 nan 8.380 nan 0.000 0.557 190 T N -4.432 110.139 114.554 0.028 0.000 3.057 190 T HA 0.353 4.702 4.350 -0.002 0.000 0.254 190 T C 1.550 176.287 174.700 0.062 0.000 1.094 190 T CA 1.320 63.451 62.100 0.051 0.000 1.088 190 T CB 0.537 69.454 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 3.757 3.960 -0.002 0.000 0.264 191 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.264 191 G C -0.120 174.836 174.900 0.092 0.000 0.975 191 G CA 0.486 45.632 45.100 0.076 0.000 0.642 191 G HN 0.660 nan 8.290 nan 0.000 0.536 192 L N 0.963 122.249 121.223 0.104 0.000 2.323 192 L HA 0.617 4.956 4.340 -0.002 0.000 0.265 192 L C -1.910 175.029 176.870 0.114 0.000 1.012 192 L CA -2.743 52.154 54.840 0.095 0.000 0.820 192 L CB 2.201 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 -0.304 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 1.326 121.601 120.400 -0.208 0.000 2.434 194 D HA 0.008 4.647 4.640 -0.002 0.000 0.252 194 D C -1.161 175.005 176.300 -0.223 0.000 1.185 194 D CA -1.686 52.024 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 0.807 178.078 177.300 -0.050 0.000 1.167 195 P CA 0.810 63.883 63.100 -0.045 0.000 0.763 195 P CB -0.053 31.652 31.700 0.009 0.000 0.835 196 T N -3.768 110.732 114.554 -0.091 0.000 3.122 196 T HA 0.204 4.552 4.350 -0.002 0.000 0.250 196 T C 0.461 175.133 174.700 -0.048 0.000 1.067 196 T CA -0.382 61.691 62.100 -0.045 0.000 0.966 196 T CB -0.432 68.418 68.868 -0.029 0.000 1.002 196 T HN -0.101 nan 8.240 nan 0.000 0.542 197 L N 3.087 124.262 121.223 -0.080 0.000 2.272 197 L HA 0.446 4.785 4.340 -0.002 0.000 0.289 197 L C -0.052 176.812 176.870 -0.010 0.000 1.032 197 L CA -0.979 53.832 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 4.608 4.740 -0.002 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 39.564 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 4.137 4.350 -0.002 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 68.159 68.868 -0.001 0.000 0.864 199 T HN 0.669 nan 8.240 nan 0.000 0.455 200 T N -1.103 113.473 114.554 0.036 0.000 2.812 200 T HA -0.112 4.237 4.350 -0.002 0.000 0.264 200 T C 1.836 176.596 174.700 0.099 0.000 1.042 200 T CA 0.887 63.014 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 0.112 4.660 4.550 -0.002 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 0.316 121.505 121.223 -0.057 0.000 2.079 202 L HA -0.238 4.101 4.340 -0.002 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 41.299 42.059 -0.123 0.000 0.896 202 L HN 0.143 nan 8.230 nan 0.000 0.433 203 Q N -0.738 119.020 119.800 -0.071 0.000 2.079 203 Q HA -0.120 4.219 4.340 -0.002 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 1.781 116.313 114.554 -0.038 0.000 2.746 204 T HA -0.050 4.298 4.350 -0.002 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 0.273 121.351 121.223 -0.242 0.000 2.093 205 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 205 L C 2.845 179.617 176.870 -0.163 0.000 1.085 205 L CA 1.242 55.914 54.840 -0.279 0.000 0.755 205 L CB -0.451 41.331 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 -0.092 4.247 4.340 -0.002 0.000 0.227 206 R C 2.291 178.616 176.300 0.043 0.000 1.103 206 R CA 1.033 57.109 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 0.425 109.223 108.800 -0.002 0.000 2.430 207 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 207 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 207 G C 1.347 176.250 174.900 0.005 0.000 1.146 207 G CA 0.144 45.250 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 4.476 4.340 -0.002 0.000 0.208 208 L C 0.598 177.463 176.870 -0.008 0.000 1.096 208 L CA 0.214 55.042 54.840 -0.019 0.000 0.779 208 L CB 0.171 42.203 42.059 -0.044 0.000 0.922 208 L HN 0.120 nan 8.230 nan 0.000 0.443 209 c N 0.587 119.193 118.600 0.011 0.000 2.955 209 c HA 0.379 4.947 4.570 -0.002 0.000 0.262 209 c C -2.198 171.981 174.090 0.148 0.000 1.279 209 c CA -1.706 54.654 56.329 0.051 0.000 1.615 209 c CB -0.442 42.089 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 1.287 178.555 177.300 -0.054 0.000 1.215 210 P CA -0.003 63.134 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 1.712 122.756 121.223 -0.298 0.000 2.051 211 L HA -0.228 4.111 4.340 -0.002 0.000 0.214 211 L C 0.980 177.713 176.870 -0.228 0.000 1.076 211 L CA 1.954 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 2.238 212 N HA 0.103 4.842 4.740 -0.002 0.000 0.222 212 N C 0.546 176.021 175.510 -0.058 0.000 1.133 212 N CA 0.384 53.379 53.050 -0.091 0.000 0.854 212 N CB 0.653 39.094 38.487 -0.077 0.000 1.041 212 N HN 0.228 nan 8.380 nan 0.000 0.510 213 G N 0.451 109.221 108.800 -0.050 0.000 2.489 213 G HA2 0.001 3.960 3.960 -0.002 0.000 0.271 213 G HA3 0.001 3.960 3.960 -0.002 0.000 0.271 213 G C 0.042 174.926 174.900 -0.026 0.000 1.427 213 G CA -0.542 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 4.820 4.740 -0.002 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 4.282 4.340 -0.002 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 -0.387 115.278 115.700 -0.057 0.000 2.556 216 S HA 0.253 4.721 4.470 -0.002 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 0.101 63.288 63.200 -0.022 0.000 0.790 216 S HN 0.349 nan 8.310 nan 0.000 0.504 217 A N 1.632 124.432 122.820 -0.033 0.000 2.498 217 A HA 0.418 4.737 4.320 -0.002 0.000 0.239 217 A C -0.036 177.528 177.584 -0.033 0.000 1.068 217 A CA 0.125 52.146 52.037 -0.026 0.000 0.766 217 A CB 0.001 18.987 19.000 -0.024 0.000 1.003 217 A HN 0.467 nan 8.150 nan 0.000 0.497 218 L N 2.385 123.592 121.223 -0.028 0.000 2.325 218 L HA 0.577 4.916 4.340 -0.002 0.000 0.279 218 L C -0.463 176.376 176.870 -0.052 0.000 1.054 218 L CA -0.716 54.102 54.840 -0.037 0.000 0.804 218 L CB 1.536 43.583 42.059 -0.021 0.000 1.200 218 L HN 0.428 nan 8.230 nan 0.000 0.436 219 V N 0.819 120.678 119.914 -0.091 0.000 2.735 219 V HA 0.294 4.413 4.120 -0.002 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 2.290 34.033 31.823 -0.134 0.000 1.005 219 V HN 0.610 nan 8.190 nan 0.000 0.428 220 D N 1.919 122.292 120.400 -0.044 0.000 2.389 220 D HA 0.172 4.811 4.640 -0.002 0.000 0.247 220 D C 0.571 176.879 176.300 0.014 0.000 1.128 220 D CA 0.125 54.133 54.000 0.013 0.000 0.884 220 D CB 1.171 42.011 40.800 0.067 0.000 1.194 220 D HN 0.403 nan 8.370 nan 0.000 0.441 221 F N 0.637 120.618 119.950 0.051 0.000 2.186 221 F HA -0.135 4.390 4.527 -0.002 0.000 0.299 221 F C 1.339 177.198 175.800 0.098 0.000 1.090 221 F CA 0.949 58.981 58.000 0.053 0.000 1.307 221 F CB 0.219 39.237 39.000 0.029 0.000 1.019 221 F HN 0.206 nan 8.300 nan 0.000 0.489 222 D N 0.091 120.662 120.400 0.285 0.000 2.453 222 D HA 0.147 4.786 4.640 -0.002 0.000 0.238 222 D C 0.919 177.270 176.300 0.085 0.000 1.088 222 D CA -0.245 53.851 54.000 0.161 0.000 0.854 222 D CB 0.840 41.722 40.800 0.138 0.000 1.076 222 D HN 0.238 nan 8.370 nan 0.000 0.533 223 L N 1.910 123.149 121.223 0.026 0.000 2.362 223 L HA 0.135 4.474 4.340 -0.002 0.000 0.219 223 L C 1.720 178.571 176.870 -0.031 0.000 1.134 223 L CA 0.443 55.280 54.840 -0.005 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 4.414 4.340 -0.002 0.000 0.224 224 R C 0.395 176.692 176.300 -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 -1.438 113.124 114.554 0.013 0.000 3.226 225 T HA 0.297 4.645 4.350 -0.002 0.000 0.378 225 T C -2.475 172.271 174.700 0.076 0.000 1.380 225 T CA -1.829 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 1.474 64.652 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 -5.867 108.792 114.554 0.175 0.000 3.040 227 T HA 0.293 4.642 4.350 -0.002 0.000 0.266 227 T C 0.466 175.331 174.700 0.275 0.000 1.005 227 T CA -0.221 62.022 62.100 0.239 0.000 0.906 227 T CB -0.407 68.554 68.868 0.156 0.000 1.082 227 T HN -0.086 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 4.584 4.170 -0.002 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 7.730 127.592 119.950 -0.147 0.000 2.439 229 F HA 0.195 4.721 4.527 -0.002 0.000 0.356 229 F C -0.016 175.784 175.800 -0.000 0.000 1.161 229 F CA -0.043 57.758 58.000 -0.333 0.000 1.151 229 F CB -0.250 38.414 39.000 -0.561 0.000 1.222 229 F HN 0.574 nan 8.300 nan 0.000 0.558 230 D N 2.388 122.701 120.400 -0.145 0.000 2.812 230 D HA 0.148 4.786 4.640 -0.002 0.000 0.318 230 D C -0.215 176.097 176.300 0.020 0.000 1.234 230 D CA -0.752 53.329 54.000 0.135 0.000 0.989 230 D CB 0.118 40.967 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 4.699 4.740 -0.002 0.000 0.198 231 N C 0.620 176.104 175.510 -0.044 0.000 1.156 231 N CA -0.041 52.968 53.050 -0.068 0.000 0.839 231 N CB 0.046 38.529 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 4.171 4.320 -0.002 0.000 0.204 232 K C 1.326 177.849 176.600 -0.129 0.000 1.048 232 K CA 0.580 56.818 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 0.451 120.545 120.300 -0.342 0.000 2.151 233 Y HA -0.324 4.225 4.550 -0.002 0.000 0.284 233 Y C 1.733 177.335 175.900 -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 -1.156 118.996 120.300 -0.247 0.000 2.314 234 Y HA -0.142 4.407 4.550 -0.002 0.000 0.293 234 Y C 2.531 178.241 175.900 -0.316 0.000 1.129 234 Y CA 1.302 59.225 58.100 -0.295 0.000 1.201 234 Y CB -0.851 37.526 38.460 -0.137 0.000 0.999 234 Y HN -0.016 nan 8.280 nan 0.000 0.541 235 V N 0.525 120.359 119.914 -0.134 0.000 2.407 235 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 235 V C 1.867 177.800 176.094 -0.268 0.000 1.055 235 V CA 1.895 64.091 62.300 -0.173 0.000 1.049 235 V CB -0.556 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 0.449 118.966 118.700 -0.305 0.000 2.120 236 N HA -0.113 4.626 4.740 -0.002 0.000 0.188 236 N C 1.801 177.079 175.510 -0.387 0.000 1.024 236 N CA 1.335 54.183 53.050 -0.336 0.000 0.852 236 N CB -0.467 37.824 38.487 -0.327 0.000 1.003 236 N HN 0.398 nan 8.380 nan 0.000 0.424 237 L N 1.299 122.235 121.223 -0.477 0.000 2.046 237 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 237 L C 1.961 178.363 176.870 -0.780 0.000 1.077 237 L CA 1.243 55.784 54.840 -0.500 0.000 0.747 237 L CB -0.515 41.277 42.059 -0.446 0.000 0.896 237 L HN 0.227 nan 8.230 nan 0.000 0.432 238 E N 0.282 119.965 120.200 -0.860 0.000 2.204 238 E HA -0.193 4.155 4.350 -0.002 0.000 0.195 238 E C 1.238 177.494 176.600 -0.573 0.000 0.990 238 E CA 0.921 56.678 56.400 -1.070 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 0.481 120.450 120.200 -0.386 0.000 2.465 239 E HA 0.042 4.391 4.350 -0.002 0.000 0.195 239 E C -0.376 176.117 176.600 -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 0.310 119.992 119.800 -0.196 0.000 2.478 240 Q HA -0.217 4.122 4.340 -0.002 0.000 0.286 240 Q C -0.044 175.922 176.000 -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 4.533 4.320 -0.002 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 1.028 109.805 108.800 -0.039 0.000 2.406 242 G HA2 0.049 4.007 3.960 -0.002 0.000 0.251 242 G HA3 0.049 4.007 3.960 -0.002 0.000 0.251 242 G C 0.720 175.696 174.900 0.128 0.000 1.271 242 G CA -0.422 44.666 45.100 -0.019 0.000 0.859 242 G HN 0.121 nan 8.290 nan 0.000 0.540 243 L N 3.341 124.678 121.223 0.191 0.000 1.988 243 L HA 0.169 4.508 4.340 -0.002 0.000 0.207 243 L C 1.605 178.525 176.870 0.083 0.000 1.071 243 L CA 1.402 56.322 54.840 0.134 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 -3.464 117.207 120.570 0.168 0.000 2.783 244 I HA 0.203 4.372 4.170 -0.002 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 0.900 39.029 38.000 0.214 0.000 1.368 244 I HN 0.295 nan 8.210 nan 0.000 0.511 245 Q N 2.194 122.105 119.800 0.185 0.000 2.077 245 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 245 Q C 1.993 178.115 176.000 0.203 0.000 0.989 245 Q CA 3.243 59.168 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 0.106 115.931 115.700 0.209 0.000 2.419 246 S HA -0.153 4.316 4.470 -0.002 0.000 0.233 246 S C 1.237 175.955 174.600 0.196 0.000 1.016 246 S CA 1.205 59.520 58.200 0.192 0.000 0.974 246 S CB -0.189 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 1.528 122.068 120.400 0.233 0.000 2.085 247 D HA -0.052 4.587 4.640 -0.002 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 0.252 0.000 0.834 247 D CB -0.593 40.385 40.800 0.297 0.000 0.992 247 D HN 0.346 nan 8.370 nan 0.000 0.457 248 Q N 1.054 120.914 119.800 0.100 0.000 2.226 248 Q HA -0.117 4.221 4.340 -0.002 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 4.197 4.350 -0.002 0.000 0.195 249 E C 1.708 178.376 176.600 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 -0.440 120.862 121.223 0.131 0.000 2.265 250 L HA -0.154 4.185 4.340 -0.002 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 -0.139 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 -1.475 118.477 119.950 0.004 0.000 2.592 251 F HA 0.080 4.606 4.527 -0.002 0.000 0.280 251 F C 2.197 177.991 175.800 -0.010 0.000 1.083 251 F CA 0.356 58.348 58.000 -0.013 0.000 1.365 251 F CB 0.387 39.367 39.000 -0.034 0.000 1.100 251 F HN -0.204 nan 8.300 nan 0.000 0.633 252 S N -0.666 115.108 115.700 0.123 0.000 2.535 252 S HA 0.094 4.563 4.470 -0.002 0.000 0.214 252 S C 0.713 175.317 174.600 0.007 0.000 0.980 252 S CA 0.156 58.380 58.200 0.041 0.000 0.907 252 S CB -0.133 63.140 63.200 0.122 0.000 0.790 252 S HN 0.245 nan 8.310 nan 0.000 0.510 253 S N 3.013 118.726 115.700 0.021 0.000 2.576 253 S HA 0.160 4.629 4.470 -0.002 0.000 0.276 253 S C -1.524 173.071 174.600 -0.007 0.000 1.339 253 S CA -1.300 56.917 58.200 0.029 0.000 1.039 253 S CB 0.768 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 -0.059 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 0.791 63.885 63.100 -0.010 0.000 0.769 254 P CB -0.141 31.563 31.700 0.006 0.000 0.807 255 N N -0.116 118.581 118.700 -0.005 0.000 2.230 255 N HA 0.095 4.834 4.740 -0.002 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 38.755 38.487 0.010 0.000 0.990 255 N HN -0.090 nan 8.380 nan 0.000 0.497 256 A N 0.146 122.946 122.820 -0.033 0.000 2.310 256 A HA 0.116 4.435 4.320 -0.002 0.000 0.230 256 A C 1.626 179.165 177.584 -0.076 0.000 1.294 256 A CA 0.086 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 4.173 4.350 -0.002 0.000 0.268 257 T C 1.612 176.273 174.700 -0.066 0.000 1.036 257 T CA 1.918 63.976 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 4.609 4.640 -0.002 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 -1.536 112.985 114.554 -0.055 0.000 3.039 259 T HA 0.164 4.513 4.350 -0.002 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 2.456 122.981 120.570 -0.075 0.000 2.151 260 I HA -0.094 4.075 4.170 -0.002 0.000 0.243 260 I C -0.633 175.444 176.117 -0.066 0.000 1.080 260 I CA 1.409 62.661 61.300 -0.080 0.000 1.339 260 I CB -0.902 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 1.870 179.040 177.300 -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 4.223 4.340 -0.002 0.000 0.208 262 L C 2.397 178.786 176.870 -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 40.659 42.059 -0.622 0.000 0.904 262 L HN -0.138 nan 8.230 nan 0.000 0.435 263 V N -0.312 119.405 119.914 -0.328 0.000 2.295 263 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 263 V C 2.732 178.765 176.094 -0.102 0.000 1.049 263 V CA 1.554 63.792 62.300 -0.104 0.000 1.024 263 V CB -0.582 31.359 31.823 0.197 0.000 0.648 263 V HN 0.408 nan 8.190 nan 0.000 0.447 264 R N -0.074 120.395 120.500 -0.050 0.000 2.081 264 R HA -0.128 4.211 4.340 -0.002 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 -1.118 29.186 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 4.365 4.470 -0.002 0.000 0.221 265 S C 1.850 176.465 174.600 0.025 0.000 1.033 265 S CA 0.949 59.086 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 4.733 4.527 -0.002 0.000 0.300 266 F C 2.717 178.329 175.800 -0.312 0.000 1.085 266 F CA 0.159 57.914 58.000 -0.408 0.000 1.326 266 F CB -1.542 36.800 39.000 -1.096 0.000 1.027 266 F HN 0.330 nan 8.300 nan 0.000 0.497 267 A N -0.391 122.415 122.820 -0.023 0.000 2.119 267 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 267 A C 1.759 179.341 177.584 -0.003 0.000 1.153 267 A CA 1.270 53.323 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 -0.915 117.783 118.700 -0.002 0.000 2.187 268 N HA 0.090 4.829 4.740 -0.002 0.000 0.212 268 N C -0.500 175.006 175.510 -0.007 0.000 1.152 268 N CA 0.382 53.426 53.050 -0.010 0.000 0.872 268 N CB 0.826 39.306 38.487 -0.011 0.000 1.025 268 N HN 0.238 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 4.681 4.470 -0.002 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 4.175 4.350 -0.002 0.000 0.267 270 T C 1.926 176.354 174.700 -0.454 0.000 1.036 270 T CA 1.785 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 0.448 120.091 119.800 -0.261 0.000 2.096 271 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 271 Q C 2.153 178.118 176.000 -0.059 0.000 0.982 271 Q CA 1.819 57.541 55.803 -0.136 0.000 0.850 271 Q CB -0.432 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 1.065 115.608 114.554 -0.020 0.000 2.777 272 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 272 T C 1.335 176.014 174.700 -0.036 0.000 1.040 272 T CA 1.294 63.425 62.100 0.051 0.000 1.141 272 T CB -0.453 68.507 68.868 0.154 0.000 0.868 272 T HN 0.384 nan 8.240 nan 0.000 0.444 273 F N 1.735 121.499 119.950 -0.310 0.000 2.113 273 F HA -0.007 4.519 4.527 -0.002 0.000 0.297 273 F C 1.735 177.426 175.800 -0.181 0.000 1.103 273 F CA 0.709 58.307 58.000 -0.670 0.000 1.248 273 F CB -0.793 37.925 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 4.304 4.527 -0.002 0.000 0.299 274 F C 2.418 177.985 175.800 -0.388 0.000 1.096 274 F CA 1.372 59.041 58.000 -0.552 0.000 1.255 274 F CB -1.704 37.129 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 4.607 4.740 -0.002 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 37.747 38.487 -0.039 0.000 1.012 275 N HN 0.227 nan 8.380 nan 0.000 0.423 276 A N 0.104 122.838 122.820 -0.144 0.000 1.930 276 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 276 A C 2.108 179.613 177.584 -0.133 0.000 1.175 276 A CA 0.807 52.788 52.037 -0.093 0.000 0.627 276 A CB -0.839 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 0.471 120.183 119.950 -0.396 0.000 2.146 277 F HA -0.115 4.410 4.527 -0.002 0.000 0.298 277 F C 2.210 177.736 175.800 -0.458 0.000 1.096 277 F CA 1.778 59.549 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 0.409 119.970 119.914 -0.589 0.000 2.343 278 V HA -0.301 3.817 4.120 -0.002 0.000 0.247 278 V C 2.365 178.081 176.094 -0.630 0.000 1.051 278 V CA 2.256 63.961 62.300 -0.992 0.000 1.036 278 V CB -0.690 30.533 31.823 -1.000 0.000 0.654 278 V HN 0.436 nan 8.190 nan 0.000 0.451 279 E N 0.250 120.226 120.200 -0.372 0.000 2.077 279 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 279 E C 2.186 178.682 176.600 -0.173 0.000 0.989 279 E CA 1.379 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 0.749 123.450 122.820 -0.199 0.000 1.930 280 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 280 A C 2.183 179.655 177.584 -0.187 0.000 1.175 280 A CA 1.234 53.191 52.037 -0.133 0.000 0.627 280 A CB -0.335 18.616 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 -0.127 4.351 4.480 -0.002 0.000 0.262 281 M C 1.288 177.569 176.300 -0.031 0.000 1.065 281 M CA 1.472 56.608 55.300 -0.274 0.000 1.114 281 M CB -1.260 31.090 32.600 -0.418 0.000 1.361 281 M HN 0.323 nan 8.290 nan 0.000 0.408 282 D N -0.377 119.994 120.400 -0.049 0.000 2.178 282 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 282 D C 2.162 178.476 176.300 0.024 0.000 0.974 282 D CA 0.904 54.932 54.000 0.047 0.000 0.841 282 D CB -0.140 40.678 40.800 0.030 0.000 0.953 282 D HN 0.305 nan 8.370 nan 0.000 0.478 283 R N -0.135 120.359 120.500 -0.010 0.000 2.075 283 R HA 0.018 4.357 4.340 -0.002 0.000 0.232 283 R C 2.320 178.625 176.300 0.007 0.000 1.126 283 R CA 0.816 56.915 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 -0.147 119.465 119.600 0.018 0.000 2.117 284 M HA -0.062 4.417 4.480 -0.002 0.000 0.262 284 M C 1.831 178.147 176.300 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 32.490 32.600 0.068 0.000 1.361 284 M HN 0.244 nan 8.290 nan 0.000 0.408 285 G N 0.121 108.968 108.800 0.078 0.000 2.625 285 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.214 285 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.214 285 G C 1.095 176.030 174.900 0.058 0.000 1.132 285 G CA 0.425 45.601 45.100 0.126 0.000 0.782 285 G HN 0.528 nan 8.290 nan 0.000 0.538 286 N N 0.148 118.861 118.700 0.021 0.000 2.235 286 N HA 0.163 4.902 4.740 -0.002 0.000 0.209 286 N C -0.019 175.472 175.510 -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 38.844 38.487 -0.006 0.000 1.004 286 N HN 0.208 nan 8.380 nan 0.000 0.499 287 I N 2.101 122.642 120.570 -0.047 0.000 2.505 287 I HA -0.078 4.091 4.170 -0.002 0.000 0.287 287 I C 0.690 176.757 176.117 -0.083 0.000 1.104 287 I CA 0.079 61.327 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 4.225 4.350 -0.002 0.000 0.442 288 T C -2.036 172.623 174.700 -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 67.006 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 0.232 177.505 177.300 -0.045 0.000 1.244 289 P CA -0.951 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 1.814 123.016 121.223 -0.035 0.000 2.276 290 L HA 0.449 4.788 4.340 -0.002 0.000 0.286 290 L C 1.115 177.959 176.870 -0.042 0.000 1.061 290 L CA -0.052 54.772 54.840 -0.027 0.000 0.807 290 L CB 1.047 43.102 42.059 -0.006 0.000 1.177 290 L HN 0.545 nan 8.230 nan 0.000 0.429 291 T N -1.008 113.522 114.554 -0.040 0.000 2.838 291 T HA 0.743 5.092 4.350 -0.002 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 0.913 109.713 108.800 0.000 0.000 3.024 292 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.339 292 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.339 292 G C 1.052 175.976 174.900 0.040 0.000 1.200 292 G CA 1.230 46.352 45.100 0.037 0.000 0.968 292 G HN 1.243 nan 8.290 nan 0.000 0.593 293 T N 2.176 116.746 114.554 0.027 0.000 3.014 293 T HA 0.270 4.619 4.350 -0.002 0.000 0.250 293 T C 1.155 175.869 174.700 0.023 0.000 1.060 293 T CA 1.189 63.306 62.100 0.028 0.000 1.040 293 T CB -0.060 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 0.729 120.539 119.800 0.016 0.000 2.394 294 Q HA 0.468 4.806 4.340 -0.002 0.000 0.248 294 Q C 1.087 177.098 176.000 0.019 0.000 0.992 294 Q CA 0.257 56.068 55.803 0.014 0.000 0.888 294 Q CB 0.505 29.245 28.738 0.005 0.000 1.257 294 Q HN 0.410 nan 8.270 nan 0.000 0.462 295 G N 1.073 109.887 108.800 0.023 0.000 2.682 295 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.256 295 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.256 295 G C -0.545 174.374 174.900 0.032 0.000 1.333 295 G CA 0.287 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 5.079 4.340 -0.002 0.000 0.319 296 Q C -0.913 175.119 176.000 0.053 0.000 0.963 296 Q CA -1.212 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 1.947 122.553 120.570 0.060 0.000 2.347 297 I HA 0.348 4.517 4.170 -0.002 0.000 0.283 297 I C 0.076 176.223 176.117 0.051 0.000 1.058 297 I CA -0.374 60.967 61.300 0.068 0.000 1.202 297 I CB 0.547 38.598 38.000 0.085 0.000 1.386 297 I HN 0.598 nan 8.210 nan 0.000 0.475 298 R N 4.558 125.086 120.500 0.046 0.000 2.570 298 R HA 0.152 4.491 4.340 -0.002 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 1.914 123.153 121.223 0.027 0.000 2.209 299 L HA 0.023 4.361 4.340 -0.002 0.000 0.207 299 L C 0.739 177.620 176.870 0.018 0.000 1.094 299 L CA 0.516 55.368 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 4.865 4.740 -0.002 0.000 0.279 300 N C 0.353 175.882 175.510 0.031 0.000 1.025 300 N CA -0.504 52.560 53.050 0.023 0.000 0.898 300 N CB 1.511 40.009 38.487 0.019 0.000 1.303 300 N HN -0.067 nan 8.380 nan 0.000 0.495 301 c N 2.451 121.073 118.600 0.037 0.000 2.409 301 c HA -0.007 4.562 4.570 -0.002 0.000 0.284 301 c C 2.134 176.253 174.090 0.048 0.000 1.354 301 c CA 0.535 56.894 56.329 0.049 0.000 1.787 301 c CB -0.890 41.657 42.510 0.063 0.000 1.900 301 c HN 0.696 nan 8.230 nan 0.000 0.520 302 R N 0.293 120.814 120.500 0.036 0.000 2.240 302 R HA 0.092 4.431 4.340 -0.002 0.000 0.203 302 R C 0.527 176.846 176.300 0.032 0.000 1.011 302 R CA 0.698 56.810 56.100 0.021 0.000 1.007 302 R CB 0.039 30.340 30.300 0.002 0.000 0.911 302 R HN 0.567 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 4.578 4.120 -0.002 0.000 0.311 303 V C 0.038 176.168 176.094 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 2.751 122.715 119.914 0.082 0.000 2.811 304 V HA 0.236 4.355 4.120 -0.002 0.000 0.302 304 V C 0.635 176.757 176.094 0.047 0.000 1.063 304 V CA -0.238 62.106 62.300 0.072 0.000 1.088 304 V CB 0.734 32.618 31.823 0.102 0.000 0.982 304 V HN 1.003 nan 8.190 nan 0.000 0.485 305 N N 2.469 121.193 118.700 0.040 0.000 2.492 305 N HA 0.104 4.843 4.740 -0.002 0.000 0.260 305 N C 1.039 176.565 175.510 0.027 0.000 1.215 305 N CA 0.130 53.198 53.050 0.031 0.000 0.923 305 N CB 1.129 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 1.624 117.336 115.700 0.020 0.000 2.325 306 S HA -0.017 4.452 4.470 -0.002 0.000 0.213 306 S C 0.639 175.249 174.600 0.017 0.000 1.031 306 S CA 0.793 59.002 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 4.739 4.740 -0.002 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