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 1upl_1_B DATA FIRST_RESID 11 DATA SEQUENCE SPADIVKNLK ESXAVLEXXX XXXXXXXXXT EEVSKNLVAX KEILYXXXXK DATA SEQUENCE EPQTEAVAQL AQELYNSGLL STLVADLQLI DFEGKKDVAQ IFNNILRRQI DATA SEQUENCE GTRTPTVEYI CTQQNILFXL LKGYESPEIA LNCGIXLREC IRHEPLAKII DATA SEQUENCE LWSEQFYDFF RYVEXSTFDI ASDAFATFKD LLTRHKLLSA EFLEQHYDRF DATA SEQUENCE FSEYEKLLHS ENYVTKRQSL KLLGELLLDR HNFTIXTKYI SKPENLKLXX DATA SEQUENCE NLLRDKSRNI QFEAFHVFKV FVANPNKTQP ILDILLKNQA KLIEFLSKFQ DATA SEQUENCE NDRTEDEQFN DEKTYLVKQI RDLK 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.584 174.600 -0.027 0.000 1.055 11 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 11 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 12 P HA -0.066 nan 4.420 nan 0.000 0.216 12 P C 1.492 178.763 177.300 -0.048 0.000 1.150 12 P CA 2.006 65.078 63.100 -0.047 0.000 0.843 12 P CB 0.086 31.751 31.700 -0.057 0.000 0.787 13 A N -0.034 122.761 122.820 -0.042 0.000 1.835 13 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 13 A C 2.117 179.683 177.584 -0.030 0.000 1.199 13 A CA 2.085 54.099 52.037 -0.038 0.000 0.615 13 A CB -1.506 17.475 19.000 -0.031 0.000 0.838 13 A HN 0.080 nan 8.150 nan 0.000 0.444 14 D N 0.006 120.392 120.400 -0.024 0.000 2.116 14 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 14 D C 1.928 178.217 176.300 -0.018 0.000 0.998 14 D CA 1.352 55.342 54.000 -0.018 0.000 0.836 14 D CB -0.425 40.367 40.800 -0.014 0.000 0.951 14 D HN 0.490 nan 8.370 nan 0.000 0.449 15 I N 0.627 121.184 120.570 -0.021 0.000 2.087 15 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 15 I C 2.573 178.677 176.117 -0.022 0.000 1.054 15 I CA 0.948 62.236 61.300 -0.020 0.000 1.311 15 I CB -0.301 37.685 38.000 -0.024 0.000 1.024 15 I HN -0.091 nan 8.210 nan 0.000 0.402 16 V N 0.958 120.854 119.914 -0.031 0.000 2.252 16 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 16 V C 2.551 178.633 176.094 -0.021 0.000 1.056 16 V CA 2.398 64.678 62.300 -0.033 0.000 1.022 16 V CB -0.691 31.102 31.823 -0.050 0.000 0.641 16 V HN 0.455 nan 8.190 nan 0.000 0.445 17 K N -0.181 120.207 120.400 -0.019 0.000 2.026 17 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 17 K C 2.060 178.655 176.600 -0.007 0.000 1.048 17 K CA 1.879 58.159 56.287 -0.012 0.000 0.929 17 K CB -0.270 32.224 32.500 -0.011 0.000 0.713 17 K HN 0.420 nan 8.250 nan 0.000 0.439 18 N N 1.052 119.747 118.700 -0.009 0.000 2.061 18 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 18 N C 1.787 177.295 175.510 -0.004 0.000 1.030 18 N CA 1.140 54.187 53.050 -0.006 0.000 0.856 18 N CB -0.347 38.136 38.487 -0.007 0.000 1.023 18 N HN 0.120 nan 8.380 nan 0.000 0.424 19 L N 1.563 122.783 121.223 -0.005 0.000 2.005 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 19 L C 2.222 179.093 176.870 0.002 0.000 1.072 19 L CA 1.559 56.398 54.840 -0.002 0.000 0.744 19 L CB -0.837 41.220 42.059 -0.004 0.000 0.895 19 L HN -0.010 nan 8.230 nan 0.000 0.433 20 K N 0.431 120.832 120.400 0.001 0.000 2.059 20 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 20 K C 1.964 178.568 176.600 0.007 0.000 1.050 20 K CA 1.913 58.203 56.287 0.006 0.000 0.927 20 K CB -0.373 32.130 32.500 0.005 0.000 0.714 20 K HN 0.495 nan 8.250 nan 0.000 0.447 21 E N 0.387 120.589 120.200 0.004 0.000 2.077 21 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 21 E C 0.763 177.367 176.600 0.005 0.000 0.989 21 E CA 0.823 57.226 56.400 0.005 0.000 0.800 21 E CB -0.147 29.555 29.700 0.003 0.000 0.746 21 E HN 0.215 nan 8.360 nan 0.000 0.452 25 V N 1.523 121.441 119.914 0.008 0.000 2.453 25 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 25 V C 2.425 178.524 176.094 0.007 0.000 1.048 25 V CA 1.950 64.254 62.300 0.007 0.000 1.049 25 V CB -0.929 30.898 31.823 0.006 0.000 0.672 25 V HN 0.542 nan 8.190 nan 0.000 0.457 26 L N -0.427 120.800 121.223 0.007 0.000 2.079 26 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 26 L C 1.575 178.449 176.870 0.007 0.000 1.081 26 L CA 1.135 55.979 54.840 0.007 0.000 0.752 26 L CB -0.380 41.683 42.059 0.007 0.000 0.896 26 L HN 0.424 nan 8.230 nan 0.000 0.433 41 E N 1.849 122.053 120.200 0.007 0.000 2.233 41 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 41 E C 1.509 178.112 176.600 0.004 0.000 1.004 41 E CA 1.594 57.998 56.400 0.006 0.000 0.819 41 E CB 0.166 29.869 29.700 0.006 0.000 0.738 41 E HN 0.817 nan 8.360 nan 0.000 0.478 42 E N 0.527 120.728 120.200 0.003 0.000 2.051 42 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 42 E C 2.207 178.807 176.600 0.000 0.000 0.991 42 E CA 1.100 57.500 56.400 0.001 0.000 0.799 42 E CB 0.181 29.882 29.700 0.001 0.000 0.748 42 E HN 0.009 nan 8.360 nan 0.000 0.449 43 V N 0.701 120.615 119.914 0.001 0.000 2.231 43 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 43 V C 2.483 178.576 176.094 -0.003 0.000 1.054 43 V CA 2.113 64.413 62.300 -0.001 0.000 1.015 43 V CB -0.770 31.053 31.823 -0.000 0.000 0.638 43 V HN 0.268 nan 8.190 nan 0.000 0.444 44 S N -0.760 114.939 115.700 -0.002 0.000 2.374 44 S HA -0.257 4.212 4.470 -0.000 0.000 0.227 44 S C 1.944 176.540 174.600 -0.005 0.000 1.037 44 S CA 1.961 60.157 58.200 -0.006 0.000 1.024 44 S CB -0.278 62.921 63.200 -0.002 0.000 0.861 44 S HN 0.668 nan 8.310 nan 0.000 0.456 45 K N 1.109 121.508 120.400 -0.003 0.000 2.057 45 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 45 K C 1.877 178.475 176.600 -0.003 0.000 1.050 45 K CA 1.334 57.620 56.287 -0.003 0.000 0.935 45 K CB -0.316 32.183 32.500 -0.001 0.000 0.715 45 K HN 0.391 nan 8.250 nan 0.000 0.439 46 N N 1.061 119.759 118.700 -0.004 0.000 2.104 46 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 46 N C 1.819 177.327 175.510 -0.004 0.000 1.024 46 N CA 0.868 53.916 53.050 -0.005 0.000 0.853 46 N CB -0.168 38.316 38.487 -0.005 0.000 1.008 46 N HN 0.073 nan 8.380 nan 0.000 0.424 47 L N 0.463 121.684 121.223 -0.004 0.000 2.083 47 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 47 L C 2.233 179.104 176.870 0.001 0.000 1.083 47 L CA 0.781 55.620 54.840 -0.002 0.000 0.752 47 L CB -0.494 41.561 42.059 -0.008 0.000 0.899 47 L HN 0.067 nan 8.230 nan 0.000 0.433 48 V N 0.028 119.939 119.914 -0.004 0.000 2.515 48 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 48 V C 1.790 177.887 176.094 0.005 0.000 1.058 48 V CA 0.964 63.261 62.300 -0.005 0.000 1.064 48 V CB -0.617 31.201 31.823 -0.009 0.000 0.675 48 V HN 0.416 nan 8.190 nan 0.000 0.461 52 E N 1.447 121.697 120.200 0.084 0.000 2.051 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 52 E C 1.846 178.486 176.600 0.068 0.000 0.991 52 E CA 1.714 58.158 56.400 0.074 0.000 0.799 52 E CB -0.019 29.702 29.700 0.034 0.000 0.748 52 E HN 0.298 nan 8.360 nan 0.000 0.449 53 I N 0.922 121.513 120.570 0.035 0.000 2.248 53 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 53 I C 2.264 178.375 176.117 -0.010 0.000 1.107 53 I CA 1.129 62.431 61.300 0.004 0.000 1.373 53 I CB -0.126 37.862 38.000 -0.019 0.000 1.055 53 I HN 0.135 nan 8.210 nan 0.000 0.418 54 L N -1.479 119.745 121.223 0.001 0.000 2.131 54 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 54 L C 0.764 177.540 176.870 -0.158 0.000 1.087 54 L CA 0.675 55.451 54.840 -0.107 0.000 0.767 54 L CB -0.281 41.680 42.059 -0.163 0.000 0.917 54 L HN 0.096 nan 8.230 nan 0.000 0.441 61 E N 3.976 124.181 120.200 0.010 0.000 2.392 61 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 61 E C -1.702 174.901 176.600 0.004 0.000 1.108 61 E CA -1.741 54.664 56.400 0.008 0.000 0.916 61 E CB 0.753 30.454 29.700 0.002 0.000 0.989 61 E HN 0.312 nan 8.360 nan 0.000 0.432 62 P HA -0.225 nan 4.420 nan 0.000 0.214 62 P C -0.812 176.475 177.300 -0.020 0.000 1.164 62 P CA 1.414 64.505 63.100 -0.016 0.000 0.942 62 P CB 0.155 31.831 31.700 -0.040 0.000 0.791 63 Q N -3.278 116.508 119.800 -0.023 0.000 2.017 63 Q HA -0.080 4.260 4.340 -0.000 0.000 0.275 63 Q C 0.847 176.828 176.000 -0.032 0.000 0.831 63 Q CA 0.627 56.416 55.803 -0.024 0.000 0.488 63 Q CB -2.383 26.343 28.738 -0.020 0.000 0.647 63 Q HN 0.187 nan 8.270 nan 0.000 0.322 64 T N 0.554 115.089 114.554 -0.031 0.000 2.680 64 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 64 T C 1.416 176.093 174.700 -0.039 0.000 1.033 64 T CA 1.966 64.045 62.100 -0.035 0.000 1.152 64 T CB 0.141 68.993 68.868 -0.027 0.000 0.859 64 T HN 0.374 nan 8.240 nan 0.000 0.452 65 E N 0.769 120.948 120.200 -0.034 0.000 2.140 65 E HA 0.207 4.557 4.350 -0.000 0.000 0.191 65 E C 2.569 179.143 176.600 -0.044 0.000 0.973 65 E CA 0.834 57.213 56.400 -0.036 0.000 0.829 65 E CB -0.583 29.100 29.700 -0.028 0.000 0.781 65 E HN 0.530 nan 8.360 nan 0.000 0.466 66 A N 1.254 124.049 122.820 -0.042 0.000 1.972 66 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 66 A C 2.507 180.052 177.584 -0.065 0.000 1.169 66 A CA 1.222 53.230 52.037 -0.048 0.000 0.635 66 A CB -0.506 18.471 19.000 -0.039 0.000 0.810 66 A HN 0.122 nan 8.150 nan 0.000 0.446 67 V N -0.329 119.544 119.914 -0.069 0.000 2.453 67 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 67 V C 3.012 179.041 176.094 -0.108 0.000 1.048 67 V CA 1.623 63.868 62.300 -0.092 0.000 1.049 67 V CB -1.238 30.532 31.823 -0.090 0.000 0.672 67 V HN 0.594 nan 8.190 nan 0.000 0.457 68 A N -0.319 122.450 122.820 -0.085 0.000 1.883 68 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 68 A C 2.206 179.727 177.584 -0.105 0.000 1.186 68 A CA 2.144 54.130 52.037 -0.085 0.000 0.624 68 A CB -0.489 18.478 19.000 -0.056 0.000 0.822 68 A HN 0.635 nan 8.150 nan 0.000 0.444 69 Q N -1.252 118.493 119.800 -0.090 0.000 2.079 69 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 69 Q C 2.128 178.052 176.000 -0.128 0.000 0.974 69 Q CA 1.372 57.120 55.803 -0.091 0.000 0.840 69 Q CB -0.342 28.356 28.738 -0.066 0.000 0.898 69 Q HN 0.571 nan 8.270 nan 0.000 0.430 70 L N 0.805 121.946 121.223 -0.135 0.000 2.046 70 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 70 L C 2.173 178.883 176.870 -0.266 0.000 1.077 70 L CA 1.990 56.732 54.840 -0.163 0.000 0.747 70 L CB -0.661 41.317 42.059 -0.136 0.000 0.896 70 L HN 0.132 nan 8.230 nan 0.000 0.432 71 A N -1.258 121.368 122.820 -0.323 0.000 1.969 71 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 71 A C 2.242 179.398 177.584 -0.713 0.000 1.169 71 A CA 1.578 53.256 52.037 -0.597 0.000 0.635 71 A CB -0.587 18.122 19.000 -0.484 0.000 0.810 71 A HN 0.559 nan 8.150 nan 0.000 0.445 72 Q N -0.001 119.589 119.800 -0.351 0.000 2.079 72 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 72 Q C 1.851 177.742 176.000 -0.183 0.000 0.974 72 Q CA 1.854 57.535 55.803 -0.203 0.000 0.840 72 Q CB -0.224 28.457 28.738 -0.095 0.000 0.898 72 Q HN 0.610 nan 8.270 nan 0.000 0.430 73 E N 0.083 120.176 120.200 -0.179 0.000 2.077 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 73 E C 2.119 178.626 176.600 -0.155 0.000 0.989 73 E CA 0.856 57.178 56.400 -0.129 0.000 0.800 73 E CB -0.293 29.343 29.700 -0.105 0.000 0.746 73 E HN 0.407 nan 8.360 nan 0.000 0.452 74 L N 0.042 121.105 121.223 -0.267 0.000 2.012 74 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 74 L C 2.580 179.320 176.870 -0.216 0.000 1.073 74 L CA 1.304 55.983 54.840 -0.268 0.000 0.748 74 L CB -0.514 41.313 42.059 -0.387 0.000 0.891 74 L HN 0.132 nan 8.230 nan 0.000 0.431 75 Y N -0.354 119.762 120.300 -0.306 0.000 2.220 75 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 75 Y C 2.463 178.266 175.900 -0.162 0.000 1.129 75 Y CA 0.714 58.541 58.100 -0.455 0.000 1.161 75 Y CB -1.139 37.043 38.460 -0.464 0.000 0.997 75 Y HN 0.199 nan 8.280 nan 0.000 0.522 76 N N -0.097 118.629 118.700 0.044 0.000 2.060 76 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 76 N C 1.825 177.360 175.510 0.041 0.000 1.028 76 N CA 2.158 55.232 53.050 0.041 0.000 0.861 76 N CB -0.341 38.146 38.487 0.001 0.000 1.029 76 N HN 0.379 nan 8.380 nan 0.000 0.428 77 S N -2.480 113.230 115.700 0.018 0.000 2.511 77 S HA 0.293 4.763 4.470 -0.000 0.000 0.214 77 S C 1.377 176.005 174.600 0.048 0.000 0.997 77 S CA 0.379 58.592 58.200 0.023 0.000 0.908 77 S CB 0.478 63.676 63.200 -0.002 0.000 0.803 77 S HN 0.434 nan 8.310 nan 0.000 0.504 78 G N 1.315 110.158 108.800 0.072 0.000 2.160 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 78 G C 0.428 175.385 174.900 0.095 0.000 1.008 78 G CA 0.448 45.620 45.100 0.121 0.000 0.724 78 G HN 0.626 nan 8.290 nan 0.000 0.514 79 L N -0.275 120.977 121.223 0.049 0.000 2.275 79 L HA 0.154 4.494 4.340 -0.000 0.000 0.215 79 L C 2.566 179.481 176.870 0.075 0.000 1.119 79 L CA 2.369 57.234 54.840 0.042 0.000 0.790 79 L CB -0.184 41.879 42.059 0.005 0.000 0.919 79 L HN 0.340 nan 8.230 nan 0.000 0.443 80 L N -1.557 119.726 121.223 0.100 0.000 2.005 80 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 80 L C 2.504 179.507 176.870 0.221 0.000 1.072 80 L CA 1.782 56.731 54.840 0.182 0.000 0.744 80 L CB -1.828 40.346 42.059 0.193 0.000 0.895 80 L HN 0.045 nan 8.230 nan 0.000 0.433 81 S N -0.689 115.142 115.700 0.217 0.000 2.365 81 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 81 S C 2.076 176.744 174.600 0.114 0.000 1.039 81 S CA 1.929 60.232 58.200 0.172 0.000 1.033 81 S CB -0.544 62.749 63.200 0.156 0.000 0.887 81 S HN 0.532 nan 8.310 nan 0.000 0.447 82 T N 2.370 116.982 114.554 0.098 0.000 2.720 82 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 82 T C 1.679 176.412 174.700 0.054 0.000 1.037 82 T CA 0.978 63.117 62.100 0.065 0.000 1.144 82 T CB -0.354 68.547 68.868 0.054 0.000 0.864 82 T HN 0.253 nan 8.240 nan 0.000 0.444 83 L N 0.528 121.792 121.223 0.067 0.000 2.201 83 L HA -0.046 4.293 4.340 -0.000 0.000 0.212 83 L C 2.465 179.351 176.870 0.028 0.000 1.105 83 L CA 0.658 55.528 54.840 0.050 0.000 0.775 83 L CB -0.335 41.769 42.059 0.074 0.000 0.913 83 L HN 0.168 nan 8.230 nan 0.000 0.440 84 V N -0.454 119.485 119.914 0.041 0.000 2.488 84 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 84 V C 2.575 178.663 176.094 -0.009 0.000 1.046 84 V CA 1.501 63.795 62.300 -0.011 0.000 1.053 84 V CB -0.345 31.468 31.823 -0.016 0.000 0.679 84 V HN 0.439 nan 8.190 nan 0.000 0.458 85 A N -0.616 122.215 122.820 0.017 0.000 2.014 85 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 85 A C 1.622 179.208 177.584 0.004 0.000 1.163 85 A CA 1.621 53.666 52.037 0.015 0.000 0.652 85 A CB -0.209 18.809 19.000 0.030 0.000 0.808 85 A HN 0.519 nan 8.150 nan 0.000 0.449 86 D N -1.143 119.259 120.400 0.004 0.000 2.440 86 D HA 0.153 4.793 4.640 -0.000 0.000 0.216 86 D C 1.203 177.498 176.300 -0.009 0.000 1.150 86 D CA -0.237 53.763 54.000 0.001 0.000 0.832 86 D CB 0.430 41.236 40.800 0.009 0.000 0.992 86 D HN 0.221 nan 8.370 nan 0.000 0.502 87 L N 0.923 122.134 121.223 -0.021 0.000 2.137 87 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 87 L C 1.963 178.815 176.870 -0.029 0.000 1.085 87 L CA 1.843 56.663 54.840 -0.035 0.000 0.760 87 L CB -0.234 41.788 42.059 -0.061 0.000 0.893 87 L HN 0.015 nan 8.230 nan 0.000 0.434 88 Q N -1.319 118.467 119.800 -0.024 0.000 2.508 88 Q HA -0.085 4.254 4.340 -0.000 0.000 0.214 88 Q C 1.528 177.523 176.000 -0.008 0.000 0.979 88 Q CA 0.626 56.418 55.803 -0.018 0.000 0.911 88 Q CB 0.000 28.728 28.738 -0.016 0.000 0.969 88 Q HN 0.521 nan 8.270 nan 0.000 0.504 89 L N 0.131 121.350 121.223 -0.007 0.000 2.667 89 L HA 0.302 4.642 4.340 -0.000 0.000 0.232 89 L C 0.053 176.923 176.870 0.001 0.000 1.138 89 L CA -0.038 54.802 54.840 -0.001 0.000 0.921 89 L CB 0.552 42.611 42.059 0.001 0.000 1.180 89 L HN 0.121 nan 8.230 nan 0.000 0.487 90 I N -0.266 120.302 120.570 -0.003 0.000 2.603 90 I HA 0.132 4.302 4.170 -0.000 0.000 0.300 90 I C -0.184 175.935 176.117 0.004 0.000 1.017 90 I CA -0.931 60.365 61.300 -0.005 0.000 1.098 90 I CB 2.161 40.149 38.000 -0.020 0.000 1.279 90 I HN 0.076 nan 8.210 nan 0.000 0.437 91 D N 3.239 123.647 120.400 0.013 0.000 2.363 91 D HA -0.040 4.600 4.640 -0.000 0.000 0.240 91 D C 1.107 177.441 176.300 0.056 0.000 1.236 91 D CA -0.325 53.704 54.000 0.050 0.000 0.927 91 D CB 0.728 41.561 40.800 0.056 0.000 1.150 91 D HN 0.487 nan 8.370 nan 0.000 0.458 92 F N 0.604 120.546 119.950 -0.014 0.000 2.045 92 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 92 F C 2.157 177.948 175.800 -0.015 0.000 1.114 92 F CA 2.017 60.008 58.000 -0.015 0.000 1.207 92 F CB -0.281 38.711 39.000 -0.014 0.000 0.964 92 F HN 0.310 nan 8.300 nan 0.000 0.486 93 E N 0.728 120.844 120.200 -0.140 0.000 2.070 93 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 93 E C 2.519 178.989 176.600 -0.218 0.000 1.004 93 E CA 1.128 57.393 56.400 -0.226 0.000 0.805 93 E CB -1.457 28.225 29.700 -0.031 0.000 0.744 93 E HN 0.567 nan 8.360 nan 0.000 0.451 94 G N 1.645 110.374 108.800 -0.119 0.000 2.719 94 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.219 94 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.219 94 G C 1.547 176.371 174.900 -0.127 0.000 1.234 94 G CA 1.816 46.861 45.100 -0.091 0.000 0.788 94 G HN 0.312 nan 8.290 nan 0.000 0.619 95 K N 0.439 120.746 120.400 -0.154 0.000 2.152 95 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 95 K C 2.394 178.883 176.600 -0.184 0.000 1.048 95 K CA 1.349 57.549 56.287 -0.145 0.000 0.933 95 K CB -0.104 32.316 32.500 -0.133 0.000 0.721 95 K HN 0.419 nan 8.250 nan 0.000 0.447 96 K N 1.057 121.280 120.400 -0.295 0.000 2.057 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 96 K C 1.146 177.648 176.600 -0.162 0.000 1.050 96 K CA 1.687 57.804 56.287 -0.283 0.000 0.935 96 K CB 0.083 32.298 32.500 -0.476 0.000 0.715 96 K HN 0.016 nan 8.250 nan 0.000 0.439 97 D N 0.481 120.798 120.400 -0.137 0.000 2.224 97 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 97 D C 1.900 178.193 176.300 -0.012 0.000 0.965 97 D CA 0.611 54.569 54.000 -0.069 0.000 0.852 97 D CB 0.157 40.922 40.800 -0.058 0.000 0.947 97 D HN 0.039 nan 8.370 nan 0.000 0.494 98 V N 1.222 121.122 119.914 -0.023 0.000 2.358 98 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 98 V C 2.433 178.572 176.094 0.076 0.000 1.047 98 V CA 1.760 64.075 62.300 0.026 0.000 1.035 98 V CB -0.501 31.319 31.823 -0.005 0.000 0.658 98 V HN 0.177 nan 8.190 nan 0.000 0.452 99 A N -1.270 121.562 122.820 0.021 0.000 2.067 99 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 99 A C 2.136 179.803 177.584 0.138 0.000 1.156 99 A CA 1.041 53.111 52.037 0.055 0.000 0.683 99 A CB -0.236 18.749 19.000 -0.026 0.000 0.808 99 A HN 0.618 nan 8.150 nan 0.000 0.455 100 Q N -0.507 119.357 119.800 0.107 0.000 2.163 100 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 100 Q C 1.932 178.128 176.000 0.327 0.000 0.954 100 Q CA 0.977 56.885 55.803 0.175 0.000 0.851 100 Q CB -0.213 28.531 28.738 0.011 0.000 0.928 100 Q HN 0.721 nan 8.270 nan 0.000 0.459 101 I N 0.385 121.099 120.570 0.241 0.000 2.118 101 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 101 I C 2.212 178.417 176.117 0.146 0.000 1.070 101 I CA 1.453 62.862 61.300 0.183 0.000 1.327 101 I CB -0.364 37.708 38.000 0.120 0.000 1.034 101 I HN 0.101 nan 8.210 nan 0.000 0.405 102 F N 2.240 122.221 119.950 0.051 0.000 2.069 102 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 102 F C 2.530 178.361 175.800 0.052 0.000 1.113 102 F CA 2.304 60.329 58.000 0.043 0.000 1.214 102 F CB -0.494 38.528 39.000 0.037 0.000 0.978 102 F HN 0.148 nan 8.300 nan 0.000 0.474 103 N N 0.896 119.793 118.700 0.329 0.000 2.018 103 N HA -0.307 4.433 4.740 -0.000 0.000 0.196 103 N C 1.765 177.337 175.510 0.103 0.000 1.043 103 N CA 2.148 55.337 53.050 0.232 0.000 0.856 103 N CB -1.182 37.436 38.487 0.219 0.000 1.042 103 N HN 0.439 nan 8.380 nan 0.000 0.423 104 N N 0.294 119.034 118.700 0.067 0.000 2.018 104 N HA -0.163 4.577 4.740 -0.000 0.000 0.196 104 N C 1.805 177.241 175.510 -0.124 0.000 1.043 104 N CA 1.628 54.613 53.050 -0.109 0.000 0.856 104 N CB -0.293 37.985 38.487 -0.348 0.000 1.042 104 N HN 0.265 nan 8.380 nan 0.000 0.423 105 I N 1.282 121.772 120.570 -0.133 0.000 2.185 105 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 105 I C 2.206 178.250 176.117 -0.121 0.000 1.088 105 I CA 0.833 62.043 61.300 -0.149 0.000 1.347 105 I CB -0.899 36.979 38.000 -0.203 0.000 1.041 105 I HN 0.236 nan 8.210 nan 0.000 0.415 106 L N 0.352 121.501 121.223 -0.123 0.000 2.456 106 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 106 L C 2.094 178.975 176.870 0.018 0.000 1.148 106 L CA 1.408 56.198 54.840 -0.085 0.000 0.825 106 L CB -0.676 41.374 42.059 -0.014 0.000 0.937 106 L HN 0.108 nan 8.230 nan 0.000 0.450 107 R N -0.632 119.884 120.500 0.025 0.000 2.362 107 R HA 0.224 4.564 4.340 -0.000 0.000 0.227 107 R C 0.169 176.476 176.300 0.012 0.000 0.905 107 R CA 0.017 56.152 56.100 0.059 0.000 1.067 107 R CB 0.139 30.466 30.300 0.044 0.000 1.078 107 R HN 0.299 nan 8.270 nan 0.000 0.516 108 R N 1.143 121.628 120.500 -0.026 0.000 2.486 108 R HA 0.261 4.601 4.340 -0.000 0.000 0.286 108 R C 0.129 176.417 176.300 -0.019 0.000 0.999 108 R CA -0.204 55.875 56.100 -0.036 0.000 0.993 108 R CB 1.314 31.575 30.300 -0.065 0.000 1.084 108 R HN 0.088 nan 8.270 nan 0.000 0.487 109 Q N 1.489 121.280 119.800 -0.014 0.000 2.553 109 Q HA 0.479 4.819 4.340 -0.000 0.000 0.293 109 Q C -0.875 175.120 176.000 -0.008 0.000 1.038 109 Q CA -0.953 54.846 55.803 -0.007 0.000 0.777 109 Q CB 1.873 30.615 28.738 0.006 0.000 1.487 109 Q HN 0.461 nan 8.270 nan 0.000 0.426 110 I N 1.689 122.256 120.570 -0.005 0.000 2.621 110 I HA 0.408 4.578 4.170 -0.000 0.000 0.276 110 I C 0.575 176.690 176.117 -0.003 0.000 1.118 110 I CA 0.221 61.518 61.300 -0.005 0.000 1.159 110 I CB 0.611 38.609 38.000 -0.003 0.000 1.357 110 I HN 1.062 nan 8.210 nan 0.000 0.513 111 G N 3.910 112.709 108.800 -0.001 0.000 2.779 111 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.284 111 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.284 111 G C 0.973 175.876 174.900 0.004 0.000 1.326 111 G CA 0.680 45.781 45.100 0.001 0.000 0.983 111 G HN 0.501 nan 8.290 nan 0.000 0.555 112 T N 0.894 115.450 114.554 0.004 0.000 3.054 112 T HA 0.286 4.636 4.350 -0.000 0.000 0.259 112 T C 1.207 175.911 174.700 0.006 0.000 1.092 112 T CA 1.178 63.282 62.100 0.007 0.000 1.121 112 T CB -0.031 68.840 68.868 0.004 0.000 0.912 112 T HN 0.639 nan 8.240 nan 0.000 0.489 113 R N 2.328 122.827 120.500 -0.001 0.000 2.441 113 R HA 0.410 4.750 4.340 -0.000 0.000 0.284 113 R C -0.227 176.066 176.300 -0.013 0.000 1.070 113 R CA 0.073 56.168 56.100 -0.009 0.000 1.047 113 R CB 0.851 31.143 30.300 -0.012 0.000 1.016 113 R HN 0.391 nan 8.270 nan 0.000 0.477 114 T N 0.210 114.745 114.554 -0.031 0.000 3.155 114 T HA 0.227 4.577 4.350 -0.000 0.000 0.384 114 T C -2.184 172.470 174.700 -0.077 0.000 1.351 114 T CA -2.093 59.973 62.100 -0.057 0.000 1.198 114 T CB 1.395 70.202 68.868 -0.101 0.000 1.106 114 T HN 0.233 nan 8.240 nan 0.000 0.564 115 P HA -0.185 nan 4.420 nan 0.000 0.217 115 P C 1.731 178.961 177.300 -0.117 0.000 1.158 115 P CA 1.412 64.484 63.100 -0.047 0.000 0.887 115 P CB -0.072 31.663 31.700 0.057 0.000 0.792 116 T N -0.769 113.744 114.554 -0.068 0.000 2.684 116 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 116 T C 1.829 176.454 174.700 -0.126 0.000 1.036 116 T CA 1.451 63.501 62.100 -0.084 0.000 1.148 116 T CB -1.073 67.751 68.868 -0.073 0.000 0.863 116 T HN -0.102 nan 8.240 nan 0.000 0.436 117 V N 1.516 121.311 119.914 -0.199 0.000 2.392 117 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 117 V C 2.463 178.473 176.094 -0.141 0.000 1.059 117 V CA 1.728 63.904 62.300 -0.206 0.000 1.051 117 V CB -0.612 31.053 31.823 -0.264 0.000 0.658 117 V HN 0.565 nan 8.190 nan 0.000 0.455 118 E N -1.050 119.071 120.200 -0.131 0.000 2.072 118 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 118 E C 2.132 178.638 176.600 -0.156 0.000 0.985 118 E CA 1.473 57.799 56.400 -0.123 0.000 0.801 118 E CB -0.250 29.388 29.700 -0.103 0.000 0.750 118 E HN 0.731 nan 8.360 nan 0.000 0.452 119 Y N 1.525 121.632 120.300 -0.321 0.000 2.128 119 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 119 Y C 1.955 177.723 175.900 -0.220 0.000 1.154 119 Y CA 1.446 59.316 58.100 -0.385 0.000 1.149 119 Y CB -0.207 37.804 38.460 -0.749 0.000 0.976 119 Y HN -0.043 nan 8.280 nan 0.000 0.505 120 I N -1.116 119.299 120.570 -0.258 0.000 2.454 120 I HA -0.354 3.816 4.170 -0.000 0.000 0.254 120 I C 2.389 178.369 176.117 -0.229 0.000 1.156 120 I CA 0.969 62.125 61.300 -0.240 0.000 1.433 120 I CB -0.568 37.396 38.000 -0.059 0.000 1.082 120 I HN 0.355 nan 8.210 nan 0.000 0.432 121 C N 0.581 119.766 119.300 -0.192 0.000 2.422 121 C HA -0.144 4.315 4.460 -0.000 0.000 0.279 121 C C 2.898 177.796 174.990 -0.153 0.000 1.305 121 C CA 1.807 60.740 59.018 -0.141 0.000 1.757 121 C CB -1.190 26.483 27.740 -0.111 0.000 1.962 121 C HN 0.619 nan 8.230 nan 0.000 0.499 122 T N -2.807 111.607 114.554 -0.234 0.000 3.129 122 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 122 T C 0.719 175.267 174.700 -0.253 0.000 1.117 122 T CA 0.836 62.805 62.100 -0.219 0.000 1.034 122 T CB -0.081 68.648 68.868 -0.232 0.000 0.968 122 T HN 0.384 nan 8.240 nan 0.000 0.526 123 Q N 0.854 120.471 119.800 -0.305 0.000 2.805 123 Q HA 0.297 4.637 4.340 -0.000 0.000 0.360 123 Q C 0.630 176.559 176.000 -0.117 0.000 0.832 123 Q CA -0.058 55.597 55.803 -0.246 0.000 1.020 123 Q CB 1.012 29.483 28.738 -0.444 0.000 1.444 123 Q HN 0.641 nan 8.270 nan 0.000 0.391 124 Q N -0.380 119.394 119.800 -0.043 0.000 2.291 124 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 124 Q C 1.391 177.395 176.000 0.008 0.000 0.970 124 Q CA 1.000 56.784 55.803 -0.032 0.000 0.876 124 Q CB 0.051 28.844 28.738 0.092 0.000 0.935 124 Q HN 0.294 nan 8.270 nan 0.000 0.455 125 N N 1.168 119.954 118.700 0.144 0.000 2.417 125 N HA -0.147 4.593 4.740 -0.000 0.000 0.187 125 N C 1.308 176.871 175.510 0.088 0.000 1.027 125 N CA 0.775 53.955 53.050 0.217 0.000 0.891 125 N CB -0.067 38.518 38.487 0.164 0.000 0.956 125 N HN 0.272 nan 8.380 nan 0.000 0.442 126 I N -0.259 120.326 120.570 0.024 0.000 2.226 126 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 126 I C 1.813 177.901 176.117 -0.048 0.000 1.100 126 I CA 0.884 62.204 61.300 0.034 0.000 1.374 126 I CB -0.210 37.860 38.000 0.116 0.000 1.057 126 I HN 0.206 nan 8.210 nan 0.000 0.413 127 L N -0.521 120.582 121.223 -0.199 0.000 2.056 127 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 127 L C 1.061 177.744 176.870 -0.312 0.000 1.078 127 L CA 0.732 55.383 54.840 -0.316 0.000 0.749 127 L CB -0.582 41.182 42.059 -0.490 0.000 0.901 127 L HN -0.001 nan 8.230 nan 0.000 0.433 131 L N 1.409 122.626 121.223 -0.009 0.000 1.997 131 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 131 L C 2.466 179.380 176.870 0.073 0.000 1.074 131 L CA 2.437 57.319 54.840 0.070 0.000 0.763 131 L CB -0.161 41.981 42.059 0.139 0.000 0.890 131 L HN 0.322 nan 8.230 nan 0.000 0.434 132 K N 0.164 120.616 120.400 0.086 0.000 2.280 132 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 132 K C 1.788 178.366 176.600 -0.036 0.000 1.047 132 K CA 1.202 57.541 56.287 0.085 0.000 0.942 132 K CB -0.592 31.964 32.500 0.093 0.000 0.739 132 K HN 0.366 nan 8.250 nan 0.000 0.457 133 G N -0.271 108.462 108.800 -0.111 0.000 2.550 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.222 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.222 133 G C 1.217 175.944 174.900 -0.288 0.000 1.113 133 G CA 1.180 46.157 45.100 -0.205 0.000 0.748 133 G HN 0.481 nan 8.290 nan 0.000 0.585 134 Y N 0.652 120.740 120.300 -0.354 0.000 2.569 134 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 134 Y C 2.560 178.149 175.900 -0.518 0.000 1.144 134 Y CA 1.085 58.856 58.100 -0.548 0.000 1.321 134 Y CB 0.247 38.082 38.460 -1.042 0.000 0.982 134 Y HN 0.356 nan 8.280 nan 0.000 0.558 135 E N -1.001 119.062 120.200 -0.227 0.000 2.479 135 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 135 E C -0.033 176.526 176.600 -0.069 0.000 1.049 135 E CA 0.043 56.380 56.400 -0.105 0.000 0.870 135 E CB 0.388 30.086 29.700 -0.004 0.000 0.944 135 E HN 0.080 nan 8.360 nan 0.000 0.492 136 S N 1.985 117.632 115.700 -0.088 0.000 2.577 136 S HA 0.190 4.660 4.470 -0.000 0.000 0.294 136 S C -2.138 172.421 174.600 -0.069 0.000 1.161 136 S CA -1.245 56.915 58.200 -0.066 0.000 1.143 136 S CB 1.390 64.553 63.200 -0.062 0.000 0.991 136 S HN -0.065 nan 8.310 nan 0.000 0.475 137 P HA -0.188 nan 4.420 nan 0.000 0.217 137 P C 0.838 178.119 177.300 -0.032 0.000 1.148 137 P CA 1.283 64.359 63.100 -0.040 0.000 0.834 137 P CB 0.132 31.811 31.700 -0.035 0.000 0.783 138 E N -0.895 119.287 120.200 -0.030 0.000 2.208 138 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 138 E C 1.788 178.374 176.600 -0.025 0.000 0.988 138 E CA 0.851 57.242 56.400 -0.015 0.000 0.828 138 E CB -0.598 29.095 29.700 -0.012 0.000 0.763 138 E HN 0.457 nan 8.360 nan 0.000 0.478 139 I N -4.663 115.871 120.570 -0.059 0.000 4.442 139 I HA 0.481 4.651 4.170 -0.000 0.000 0.331 139 I C 1.603 177.629 176.117 -0.151 0.000 1.364 139 I CA 0.011 61.257 61.300 -0.090 0.000 1.207 139 I CB 0.338 38.280 38.000 -0.096 0.000 1.298 139 I HN -0.036 nan 8.210 nan 0.000 0.463 140 A N 2.826 125.557 122.820 -0.149 0.000 1.873 140 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 140 A C 2.243 179.656 177.584 -0.286 0.000 1.193 140 A CA 2.143 54.032 52.037 -0.246 0.000 0.629 140 A CB -0.841 18.098 19.000 -0.102 0.000 0.826 140 A HN 0.567 nan 8.150 nan 0.000 0.447 141 L N -0.465 120.687 121.223 -0.118 0.000 2.056 141 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 141 L C 2.259 179.069 176.870 -0.100 0.000 1.078 141 L CA 1.235 56.037 54.840 -0.064 0.000 0.749 141 L CB -0.849 41.216 42.059 0.011 0.000 0.901 141 L HN 0.441 nan 8.230 nan 0.000 0.433 142 N N -0.163 118.471 118.700 -0.111 0.000 2.205 142 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 142 N C 1.894 177.294 175.510 -0.183 0.000 1.015 142 N CA 1.630 54.604 53.050 -0.126 0.000 0.862 142 N CB -0.319 38.093 38.487 -0.124 0.000 0.986 142 N HN 0.399 nan 8.380 nan 0.000 0.429 143 C N 0.450 119.596 119.300 -0.257 0.000 2.466 143 C HA 0.033 4.493 4.460 -0.000 0.000 0.278 143 C C 2.892 177.687 174.990 -0.325 0.000 1.288 143 C CA 0.620 59.439 59.018 -0.331 0.000 1.722 143 C CB -1.294 26.188 27.740 -0.430 0.000 2.017 143 C HN 0.519 nan 8.230 nan 0.000 0.488 144 G N 0.472 109.050 108.800 -0.369 0.000 2.476 144 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 144 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 144 G C 0.759 175.651 174.900 -0.013 0.000 1.164 144 G CA 0.632 45.662 45.100 -0.116 0.000 0.768 144 G HN 0.487 nan 8.290 nan 0.000 0.560 148 R N 0.840 121.401 120.500 0.102 0.000 2.115 148 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 148 R C 1.619 177.981 176.300 0.104 0.000 1.111 148 R CA 1.577 57.739 56.100 0.103 0.000 0.976 148 R CB 0.110 30.464 30.300 0.090 0.000 0.870 148 R HN 0.360 nan 8.270 nan 0.000 0.445 149 E N 0.122 120.397 120.200 0.126 0.000 2.153 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 149 E C 2.088 178.831 176.600 0.239 0.000 0.988 149 E CA 0.971 57.475 56.400 0.172 0.000 0.811 149 E CB -0.425 29.404 29.700 0.215 0.000 0.746 149 E HN 0.375 nan 8.360 nan 0.000 0.466 150 C N 1.023 120.466 119.300 0.239 0.000 2.446 150 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 150 C C 2.588 177.713 174.990 0.226 0.000 1.275 150 C CA -0.072 59.102 59.018 0.260 0.000 1.727 150 C CB -0.803 27.055 27.740 0.196 0.000 2.010 150 C HN 0.302 nan 8.230 nan 0.000 0.486 151 I N 1.327 121.989 120.570 0.154 0.000 2.315 151 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 151 I C 2.521 178.723 176.117 0.141 0.000 1.125 151 I CA 1.292 62.667 61.300 0.125 0.000 1.392 151 I CB -1.150 36.905 38.000 0.092 0.000 1.065 151 I HN 0.328 nan 8.210 nan 0.000 0.424 152 R N -0.446 120.096 120.500 0.071 0.000 2.117 152 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 152 R C 0.293 176.550 176.300 -0.072 0.000 1.143 152 R CA 1.019 57.077 56.100 -0.070 0.000 0.968 152 R CB -0.363 29.790 30.300 -0.244 0.000 0.863 152 R HN 0.445 nan 8.270 nan 0.000 0.444 153 H N -0.369 118.780 119.070 0.132 0.000 2.668 153 H HA 0.038 4.594 4.556 -0.000 0.000 0.303 153 H C 0.676 175.958 175.328 -0.076 0.000 1.074 153 H CA -0.193 55.888 56.048 0.056 0.000 1.406 153 H CB 1.346 31.120 29.762 0.020 0.000 1.442 153 H HN 0.145 nan 8.280 nan 0.000 0.482 154 E N 4.204 124.265 120.200 -0.231 0.000 2.049 154 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 154 E C -0.685 175.773 176.600 -0.238 0.000 1.007 154 E CA 1.270 57.324 56.400 -0.577 0.000 0.809 154 E CB -0.548 28.813 29.700 -0.565 0.000 0.749 154 E HN 0.569 nan 8.360 nan 0.000 0.450 155 P HA -0.170 nan 4.420 nan 0.000 0.216 155 P C 1.189 178.454 177.300 -0.058 0.000 1.150 155 P CA 1.287 64.337 63.100 -0.084 0.000 0.843 155 P CB -0.063 31.602 31.700 -0.059 0.000 0.787 156 L N -1.454 119.757 121.223 -0.020 0.000 2.131 156 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 156 L C 2.517 179.383 176.870 -0.007 0.000 1.087 156 L CA 1.204 56.040 54.840 -0.006 0.000 0.767 156 L CB -1.251 40.834 42.059 0.044 0.000 0.917 156 L HN -0.074 nan 8.230 nan 0.000 0.441 157 A N 0.398 123.211 122.820 -0.012 0.000 1.940 157 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 157 A C 2.431 179.994 177.584 -0.035 0.000 1.176 157 A CA 1.922 53.947 52.037 -0.019 0.000 0.631 157 A CB -0.436 18.555 19.000 -0.015 0.000 0.814 157 A HN 0.308 nan 8.150 nan 0.000 0.446 158 K N -0.433 119.945 120.400 -0.037 0.000 2.097 158 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 158 K C 1.830 178.484 176.600 0.090 0.000 1.050 158 K CA 1.422 57.726 56.287 0.028 0.000 0.938 158 K CB -0.278 32.176 32.500 -0.076 0.000 0.718 158 K HN 0.527 nan 8.250 nan 0.000 0.442 159 I N 0.982 121.575 120.570 0.039 0.000 2.179 159 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 159 I C 2.331 178.538 176.117 0.151 0.000 1.088 159 I CA 1.018 62.372 61.300 0.089 0.000 1.357 159 I CB -0.114 37.899 38.000 0.022 0.000 1.051 159 I HN 0.200 nan 8.210 nan 0.000 0.409 160 I N 0.033 120.644 120.570 0.069 0.000 2.252 160 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 160 I C 2.462 178.616 176.117 0.061 0.000 1.102 160 I CA 1.290 62.669 61.300 0.132 0.000 1.385 160 I CB -0.171 37.903 38.000 0.124 0.000 1.064 160 I HN 0.250 nan 8.210 nan 0.000 0.414 161 L N -0.093 121.030 121.223 -0.167 0.000 2.141 161 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 161 L C 1.965 178.390 176.870 -0.741 0.000 1.094 161 L CA 1.633 56.018 54.840 -0.759 0.000 0.763 161 L CB -0.558 41.040 42.059 -0.768 0.000 0.908 161 L HN 0.281 nan 8.230 nan 0.000 0.437 162 W N -0.475 120.657 121.300 -0.279 0.000 3.180 162 W HA 0.171 4.831 4.660 -0.000 0.000 0.254 162 W C 1.167 177.749 176.519 0.105 0.000 1.318 162 W CA -0.050 57.284 57.345 -0.019 0.000 1.608 162 W CB -0.011 29.512 29.460 0.104 0.000 1.124 162 W HN 0.121 nan 8.180 nan 0.000 0.694 163 S N 0.607 116.463 115.700 0.260 0.000 2.592 163 S HA -0.024 4.446 4.470 -0.000 0.000 0.271 163 S C 1.128 175.907 174.600 0.298 0.000 1.326 163 S CA -0.057 58.327 58.200 0.307 0.000 1.024 163 S CB 1.722 65.180 63.200 0.430 0.000 0.921 163 S HN 0.120 nan 8.310 nan 0.000 0.527 164 E N 1.717 122.071 120.200 0.257 0.000 2.274 164 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 164 E C 1.503 178.276 176.600 0.289 0.000 0.996 164 E CA 1.299 57.883 56.400 0.307 0.000 0.840 164 E CB -0.099 29.713 29.700 0.186 0.000 0.772 164 E HN 0.619 nan 8.360 nan 0.000 0.491 165 Q N -0.972 118.952 119.800 0.205 0.000 2.472 165 Q HA 0.072 4.412 4.340 -0.000 0.000 0.208 165 Q C 1.194 177.306 176.000 0.186 0.000 0.958 165 Q CA 0.253 56.152 55.803 0.159 0.000 0.932 165 Q CB -0.419 28.398 28.738 0.132 0.000 1.007 165 Q HN 0.331 nan 8.270 nan 0.000 0.508 166 F N -0.456 119.567 119.950 0.121 0.000 2.161 166 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 166 F C 0.942 176.843 175.800 0.167 0.000 1.089 166 F CA 1.335 59.411 58.000 0.127 0.000 1.282 166 F CB -0.252 38.680 39.000 -0.114 0.000 1.010 166 F HN 0.126 nan 8.300 nan 0.000 0.485 167 Y N 0.335 120.686 120.300 0.085 0.000 2.632 167 Y HA -0.082 4.468 4.550 -0.000 0.000 0.301 167 Y C 1.991 177.843 175.900 -0.080 0.000 1.172 167 Y CA 0.758 58.870 58.100 0.020 0.000 1.328 167 Y CB -0.776 37.693 38.460 0.014 0.000 1.016 167 Y HN 0.063 nan 8.280 nan 0.000 0.529 168 D N -0.678 119.635 120.400 -0.145 0.000 2.183 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 168 D C 1.796 177.604 176.300 -0.821 0.000 0.969 168 D CA 0.921 54.622 54.000 -0.499 0.000 0.842 168 D CB -0.420 40.025 40.800 -0.591 0.000 0.957 168 D HN 0.222 nan 8.370 nan 0.000 0.484 169 F N 0.423 120.029 119.950 -0.574 0.000 2.141 169 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 169 F C 2.023 177.373 175.800 -0.749 0.000 1.079 169 F CA 0.955 58.579 58.000 -0.626 0.000 1.264 169 F CB -0.847 37.704 39.000 -0.748 0.000 1.011 169 F HN -0.022 nan 8.300 nan 0.000 0.487 170 F N -0.602 119.071 119.950 -0.463 0.000 2.408 170 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 170 F C 2.433 178.044 175.800 -0.315 0.000 1.090 170 F CA 1.128 58.873 58.000 -0.426 0.000 1.427 170 F CB -0.401 38.408 39.000 -0.318 0.000 1.070 170 F HN -0.132 nan 8.300 nan 0.000 0.549 171 R N -1.186 119.187 120.500 -0.213 0.000 2.087 171 R HA -0.076 4.264 4.340 -0.000 0.000 0.216 171 R C 2.068 178.325 176.300 -0.073 0.000 1.114 171 R CA 0.743 56.748 56.100 -0.158 0.000 1.002 171 R CB -0.418 29.758 30.300 -0.206 0.000 0.903 171 R HN 0.086 nan 8.270 nan 0.000 0.445 172 Y N 0.921 121.118 120.300 -0.171 0.000 2.114 172 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 172 Y C 2.438 178.208 175.900 -0.216 0.000 1.165 172 Y CA 1.360 59.331 58.100 -0.213 0.000 1.148 172 Y CB -1.165 37.097 38.460 -0.330 0.000 0.972 172 Y HN 0.086 nan 8.280 nan 0.000 0.504 173 V N -1.728 118.137 119.914 -0.082 0.000 2.548 173 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 173 V C 1.075 177.113 176.094 -0.093 0.000 1.055 173 V CA 0.799 63.039 62.300 -0.099 0.000 1.065 173 V CB -0.554 31.189 31.823 -0.134 0.000 0.681 173 V HN 0.248 nan 8.190 nan 0.000 0.462 177 T N 2.839 117.097 114.554 -0.494 0.000 3.278 177 T HA 0.342 4.692 4.350 -0.000 0.000 0.246 177 T C 0.939 175.353 174.700 -0.477 0.000 1.281 177 T CA -0.510 61.220 62.100 -0.617 0.000 1.281 177 T CB -0.812 67.876 68.868 -0.301 0.000 1.064 177 T HN 0.346 nan 8.240 nan 0.000 0.628 178 F N 1.937 121.847 119.950 -0.066 0.000 2.041 178 F HA -0.410 4.117 4.527 -0.000 0.000 0.265 178 F C 2.029 177.803 175.800 -0.044 0.000 1.057 178 F CA 1.989 59.941 58.000 -0.080 0.000 1.441 178 F CB -1.411 37.537 39.000 -0.087 0.000 0.916 178 F HN 0.412 nan 8.300 nan 0.000 0.474 179 D N 0.336 120.801 120.400 0.109 0.000 2.137 179 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 179 D C 2.290 178.629 176.300 0.066 0.000 0.970 179 D CA 1.431 55.483 54.000 0.086 0.000 0.837 179 D CB -0.539 40.306 40.800 0.076 0.000 0.981 179 D HN 0.283 nan 8.370 nan 0.000 0.475 180 I N 2.042 122.627 120.570 0.026 0.000 2.163 180 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 180 I C 2.856 178.984 176.117 0.018 0.000 1.081 180 I CA 0.815 62.150 61.300 0.058 0.000 1.353 180 I CB -1.462 36.543 38.000 0.008 0.000 1.054 180 I HN -0.047 nan 8.210 nan 0.000 0.407 181 A N 0.726 123.529 122.820 -0.028 0.000 1.892 181 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 181 A C 2.603 180.198 177.584 0.019 0.000 1.188 181 A CA 2.509 54.524 52.037 -0.037 0.000 0.631 181 A CB -0.999 17.976 19.000 -0.040 0.000 0.822 181 A HN 0.426 nan 8.150 nan 0.000 0.447 182 S N -1.017 114.714 115.700 0.051 0.000 2.419 182 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 182 S C 1.675 176.371 174.600 0.161 0.000 1.016 182 S CA 1.533 59.791 58.200 0.098 0.000 0.974 182 S CB -0.349 62.892 63.200 0.070 0.000 0.786 182 S HN 0.759 nan 8.310 nan 0.000 0.492 183 D N 0.797 121.284 120.400 0.144 0.000 2.162 183 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 183 D C 2.032 178.447 176.300 0.190 0.000 0.964 183 D CA 0.863 54.994 54.000 0.218 0.000 0.847 183 D CB -0.205 40.778 40.800 0.305 0.000 0.988 183 D HN 0.283 nan 8.370 nan 0.000 0.480 184 A N 0.024 122.753 122.820 -0.152 0.000 1.892 184 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 184 A C 2.109 179.699 177.584 0.010 0.000 1.188 184 A CA 1.258 53.042 52.037 -0.421 0.000 0.631 184 A CB -1.278 17.367 19.000 -0.592 0.000 0.822 184 A HN 0.462 nan 8.150 nan 0.000 0.447 185 F N 0.750 120.662 119.950 -0.065 0.000 2.216 185 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 185 F C 2.477 178.308 175.800 0.052 0.000 1.085 185 F CA 1.153 59.147 58.000 -0.010 0.000 1.326 185 F CB -0.187 38.801 39.000 -0.021 0.000 1.027 185 F HN 0.256 nan 8.300 nan 0.000 0.497 186 A N -0.750 122.178 122.820 0.180 0.000 1.930 186 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 186 A C 2.154 179.732 177.584 -0.010 0.000 1.175 186 A CA 2.093 54.198 52.037 0.113 0.000 0.627 186 A CB -1.275 17.818 19.000 0.155 0.000 0.815 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 T N -0.847 113.735 114.554 0.046 0.000 2.857 187 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 187 T C 1.599 176.161 174.700 -0.230 0.000 1.048 187 T CA 1.275 63.402 62.100 0.046 0.000 1.139 187 T CB -0.369 68.704 68.868 0.342 0.000 0.874 187 T HN 0.423 nan 8.240 nan 0.000 0.455 188 F N 2.560 122.094 119.950 -0.694 0.000 2.026 188 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 188 F C 2.382 177.825 175.800 -0.595 0.000 1.133 188 F CA 1.583 59.007 58.000 -0.961 0.000 1.188 188 F CB -0.362 38.018 39.000 -1.034 0.000 0.968 188 F HN -0.066 nan 8.300 nan 0.000 0.476 189 K N -0.043 119.955 120.400 -0.669 0.000 2.160 189 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 189 K C 2.029 178.419 176.600 -0.348 0.000 1.047 189 K CA 1.927 57.881 56.287 -0.554 0.000 0.930 189 K CB -0.566 31.695 32.500 -0.399 0.000 0.720 189 K HN 0.363 nan 8.250 nan 0.000 0.450 190 D N 0.796 121.037 120.400 -0.264 0.000 2.097 190 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 190 D C 2.106 178.284 176.300 -0.204 0.000 0.984 190 D CA 0.991 54.883 54.000 -0.180 0.000 0.826 190 D CB -0.068 40.673 40.800 -0.099 0.000 0.973 190 D HN 0.238 nan 8.370 nan 0.000 0.460 191 L N 0.210 121.286 121.223 -0.245 0.000 2.012 191 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 191 L C 2.635 179.331 176.870 -0.289 0.000 1.073 191 L CA 0.750 55.448 54.840 -0.237 0.000 0.748 191 L CB -0.319 41.580 42.059 -0.267 0.000 0.891 191 L HN 0.079 nan 8.230 nan 0.000 0.431 192 L N -0.922 120.070 121.223 -0.385 0.000 2.456 192 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 192 L C 1.903 178.635 176.870 -0.229 0.000 1.148 192 L CA 1.339 55.978 54.840 -0.335 0.000 0.825 192 L CB -0.576 41.234 42.059 -0.414 0.000 0.937 192 L HN 0.474 nan 8.230 nan 0.000 0.450 193 T N -5.612 108.816 114.554 -0.211 0.000 2.993 193 T HA 0.058 4.408 4.350 -0.000 0.000 0.260 193 T C 1.657 176.244 174.700 -0.187 0.000 0.939 193 T CA -0.322 61.673 62.100 -0.175 0.000 0.886 193 T CB 0.137 68.917 68.868 -0.147 0.000 1.209 193 T HN 0.117 nan 8.240 nan 0.000 0.518 194 R N 1.397 121.767 120.500 -0.216 0.000 2.062 194 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 194 R C -0.113 175.923 176.300 -0.439 0.000 1.128 194 R CA 1.007 56.907 56.100 -0.333 0.000 0.960 194 R CB -0.144 29.915 30.300 -0.401 0.000 0.855 194 R HN 0.491 nan 8.270 nan 0.000 0.432 195 H N 0.829 119.827 119.070 -0.119 0.000 2.690 195 H HA 0.214 4.770 4.556 -0.000 0.000 0.280 195 H C 0.196 175.444 175.328 -0.133 0.000 1.138 195 H CA -0.771 55.213 56.048 -0.107 0.000 1.241 195 H CB 1.714 31.433 29.762 -0.072 0.000 1.394 195 H HN 0.058 nan 8.280 nan 0.000 0.489 196 K N 2.280 122.597 120.400 -0.138 0.000 2.026 196 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 196 K C 1.627 178.153 176.600 -0.122 0.000 1.048 196 K CA 0.901 57.002 56.287 -0.310 0.000 0.929 196 K CB -0.153 31.766 32.500 -0.968 0.000 0.713 196 K HN 0.492 nan 8.250 nan 0.000 0.439 197 L N 0.866 122.088 121.223 -0.001 0.000 2.012 197 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 197 L C 2.617 179.559 176.870 0.119 0.000 1.073 197 L CA 0.763 55.673 54.840 0.118 0.000 0.748 197 L CB -0.594 41.541 42.059 0.127 0.000 0.891 197 L HN 0.076 nan 8.230 nan 0.000 0.431 198 L N -0.831 120.456 121.223 0.107 0.000 2.017 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 198 L C 2.772 179.761 176.870 0.198 0.000 1.073 198 L CA 2.041 56.979 54.840 0.164 0.000 0.745 198 L CB -0.557 41.563 42.059 0.101 0.000 0.894 198 L HN 0.231 nan 8.230 nan 0.000 0.432 199 S N -0.665 115.085 115.700 0.083 0.000 2.383 199 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 199 S C 2.091 176.732 174.600 0.067 0.000 1.030 199 S CA 1.388 59.599 58.200 0.019 0.000 1.002 199 S CB -0.502 62.656 63.200 -0.070 0.000 0.829 199 S HN 0.664 nan 8.310 nan 0.000 0.467 200 A N 0.954 123.826 122.820 0.086 0.000 1.929 200 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 200 A C 1.995 179.662 177.584 0.139 0.000 1.176 200 A CA 1.238 53.338 52.037 0.104 0.000 0.628 200 A CB -0.556 18.529 19.000 0.140 0.000 0.816 200 A HN 0.719 nan 8.150 nan 0.000 0.444 201 E N -0.974 119.352 120.200 0.211 0.000 2.031 201 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 201 E C 1.761 178.529 176.600 0.280 0.000 0.994 201 E CA 1.261 57.826 56.400 0.275 0.000 0.800 201 E CB -0.407 29.512 29.700 0.365 0.000 0.752 201 E HN 0.597 nan 8.360 nan 0.000 0.447 202 F N 2.100 122.119 119.950 0.114 0.000 2.039 202 F HA -0.303 4.224 4.527 0.000 0.000 0.296 202 F C 2.067 177.815 175.800 -0.087 0.000 1.119 202 F CA 1.723 59.539 58.000 -0.306 0.000 1.211 202 F CB -0.536 38.103 39.000 -0.601 0.000 0.956 202 F HN -0.081 nan 8.300 nan 0.000 0.496 203 L N -0.282 120.754 121.223 -0.311 0.000 2.083 203 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 203 L C 2.387 179.230 176.870 -0.045 0.000 1.083 203 L CA 1.728 56.373 54.840 -0.324 0.000 0.752 203 L CB -0.793 41.161 42.059 -0.175 0.000 0.899 203 L HN 0.226 nan 8.230 nan 0.000 0.433 204 E N -0.452 119.759 120.200 0.020 0.000 2.265 204 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 204 E C 2.080 178.694 176.600 0.023 0.000 0.996 204 E CA 0.862 57.302 56.400 0.068 0.000 0.832 204 E CB 0.101 29.844 29.700 0.071 0.000 0.756 204 E HN 0.551 nan 8.360 nan 0.000 0.491 205 Q N -1.253 118.498 119.800 -0.082 0.000 2.392 205 Q HA 0.028 4.368 4.340 -0.000 0.000 0.219 205 Q C 0.612 176.390 176.000 -0.371 0.000 0.895 205 Q CA 0.496 56.176 55.803 -0.206 0.000 0.929 205 Q CB 0.529 29.118 28.738 -0.247 0.000 1.077 205 Q HN 0.366 nan 8.270 nan 0.000 0.532 206 H N -1.897 117.032 119.070 -0.235 0.000 2.785 206 H HA 0.076 4.632 4.556 -0.000 0.000 0.268 206 H C 0.483 175.800 175.328 -0.020 0.000 1.153 206 H CA -0.334 55.577 56.048 -0.229 0.000 1.111 206 H CB 0.442 29.774 29.762 -0.716 0.000 1.633 206 H HN 0.163 nan 8.280 nan 0.000 0.576 207 Y N 2.172 122.512 120.300 0.066 0.000 2.003 207 Y HA -0.445 4.105 4.550 -0.000 0.000 0.261 207 Y C 1.606 177.724 175.900 0.364 0.000 1.211 207 Y CA 2.427 60.691 58.100 0.274 0.000 1.098 207 Y CB -0.046 38.529 38.460 0.192 0.000 0.925 207 Y HN 0.255 nan 8.280 nan 0.000 0.498 208 D N -0.631 119.996 120.400 0.378 0.000 2.078 208 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 208 D C 2.255 178.636 176.300 0.135 0.000 0.990 208 D CA 1.745 55.905 54.000 0.267 0.000 0.827 208 D CB -0.637 40.285 40.800 0.204 0.000 0.975 208 D HN 0.236 nan 8.370 nan 0.000 0.451 209 R N 0.096 120.655 120.500 0.099 0.000 2.094 209 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 209 R C 2.245 178.550 176.300 0.009 0.000 1.137 209 R CA 1.284 57.371 56.100 -0.023 0.000 0.943 209 R CB -1.060 29.199 30.300 -0.069 0.000 0.850 209 R HN 0.216 nan 8.270 nan 0.000 0.433 210 F N -0.421 119.534 119.950 0.008 0.000 2.102 210 F HA -0.088 4.438 4.527 -0.000 0.000 0.298 210 F C 1.552 177.194 175.800 -0.262 0.000 1.105 210 F CA 1.502 59.475 58.000 -0.045 0.000 1.239 210 F CB -0.307 38.593 39.000 -0.167 0.000 0.991 210 F HN 0.035 nan 8.300 nan 0.000 0.474 211 F N -0.437 119.536 119.950 0.038 0.000 2.502 211 F HA -0.033 4.495 4.527 0.000 0.000 0.298 211 F C 2.754 178.538 175.800 -0.027 0.000 1.111 211 F CA 1.087 59.059 58.000 -0.047 0.000 1.445 211 F CB -0.895 37.988 39.000 -0.194 0.000 1.081 211 F HN 0.068 nan 8.300 nan 0.000 0.558 212 S N -0.364 115.351 115.700 0.026 0.000 2.414 212 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 212 S C 2.048 176.578 174.600 -0.116 0.000 1.022 212 S CA 0.888 59.086 58.200 -0.003 0.000 0.958 212 S CB -0.094 63.088 63.200 -0.029 0.000 0.797 212 S HN 0.218 nan 8.310 nan 0.000 0.493 213 E N 0.104 120.100 120.200 -0.341 0.000 2.152 213 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 213 E C 1.506 177.903 176.600 -0.340 0.000 0.983 213 E CA 0.844 56.875 56.400 -0.615 0.000 0.818 213 E CB -0.496 28.297 29.700 -1.511 0.000 0.758 213 E HN 0.739 nan 8.360 nan 0.000 0.467 214 Y N 1.618 121.731 120.300 -0.312 0.000 2.373 214 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 214 Y C 2.367 178.318 175.900 0.085 0.000 1.129 214 Y CA 1.408 59.521 58.100 0.021 0.000 1.226 214 Y CB 0.251 38.620 38.460 -0.152 0.000 1.000 214 Y HN 0.058 nan 8.280 nan 0.000 0.549 215 E N 0.175 120.522 120.200 0.245 0.000 2.153 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 215 E C 1.816 178.496 176.600 0.134 0.000 0.988 215 E CA 1.387 57.911 56.400 0.205 0.000 0.811 215 E CB 0.056 29.897 29.700 0.235 0.000 0.746 215 E HN 0.456 nan 8.360 nan 0.000 0.466 216 K N 0.065 120.537 120.400 0.121 0.000 2.148 216 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 216 K C 2.140 178.771 176.600 0.052 0.000 1.050 216 K CA 0.824 57.188 56.287 0.127 0.000 0.942 216 K CB -0.037 32.501 32.500 0.064 0.000 0.724 216 K HN 0.227 nan 8.250 nan 0.000 0.446 217 L N 0.887 122.089 121.223 -0.034 0.000 2.201 217 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 217 L C 1.957 178.766 176.870 -0.102 0.000 1.105 217 L CA 0.819 55.587 54.840 -0.120 0.000 0.775 217 L CB -0.310 41.551 42.059 -0.330 0.000 0.913 217 L HN 0.174 nan 8.230 nan 0.000 0.440 218 L N -1.335 119.816 121.223 -0.121 0.000 2.599 218 L HA -0.077 4.263 4.340 -0.000 0.000 0.230 218 L C 0.817 177.533 176.870 -0.257 0.000 1.141 218 L CA 0.467 55.208 54.840 -0.164 0.000 0.877 218 L CB -0.299 41.663 42.059 -0.162 0.000 1.009 218 L HN 0.327 nan 8.230 nan 0.000 0.447 219 H N -2.222 116.877 119.070 0.049 0.000 2.510 219 H HA 0.209 4.765 4.556 -0.000 0.000 0.266 219 H C 0.436 175.783 175.328 0.033 0.000 1.146 219 H CA -0.255 55.820 56.048 0.045 0.000 0.993 219 H CB 0.804 30.591 29.762 0.041 0.000 1.727 219 H HN -0.020 nan 8.280 nan 0.000 0.590 220 S N 0.881 116.638 115.700 0.095 0.000 2.584 220 S HA 0.019 4.489 4.470 -0.000 0.000 0.273 220 S C 1.261 175.907 174.600 0.076 0.000 1.311 220 S CA -0.624 57.611 58.200 0.059 0.000 1.034 220 S CB 0.796 63.997 63.200 0.003 0.000 0.939 220 S HN 0.404 nan 8.310 nan 0.000 0.513 221 E N 2.093 122.334 120.200 0.067 0.000 2.435 221 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 221 E C 0.147 176.793 176.600 0.077 0.000 1.029 221 E CA 0.087 56.542 56.400 0.091 0.000 0.865 221 E CB -0.310 29.439 29.700 0.081 0.000 0.833 221 E HN 0.481 nan 8.360 nan 0.000 0.510 222 N N 1.376 120.084 118.700 0.015 0.000 2.415 222 N HA -0.056 4.684 4.740 -0.000 0.000 0.250 222 N C 0.462 175.916 175.510 -0.093 0.000 1.127 222 N CA -0.137 52.866 53.050 -0.078 0.000 0.945 222 N CB 0.173 38.620 38.487 -0.067 0.000 1.196 222 N HN 0.064 nan 8.380 nan 0.000 0.499 223 Y N 2.001 122.309 120.300 0.013 0.000 2.439 223 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 223 Y C 1.696 177.574 175.900 -0.037 0.000 1.130 223 Y CA 0.049 58.144 58.100 -0.009 0.000 1.254 223 Y CB -0.510 37.945 38.460 -0.008 0.000 1.000 223 Y HN 0.165 nan 8.280 nan 0.000 0.554 224 V N 0.301 120.094 119.914 -0.202 0.000 2.358 224 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 224 V C 2.335 178.325 176.094 -0.173 0.000 1.047 224 V CA 2.461 64.687 62.300 -0.123 0.000 1.035 224 V CB -1.016 30.691 31.823 -0.194 0.000 0.658 224 V HN 0.509 nan 8.190 nan 0.000 0.452 225 T N -0.478 113.957 114.554 -0.198 0.000 2.777 225 T HA -0.205 4.144 4.350 -0.000 0.000 0.266 225 T C 1.974 176.565 174.700 -0.183 0.000 1.040 225 T CA 1.798 63.743 62.100 -0.258 0.000 1.141 225 T CB -0.183 68.584 68.868 -0.167 0.000 0.868 225 T HN 0.483 nan 8.240 nan 0.000 0.444 226 K N 0.894 121.248 120.400 -0.077 0.000 2.063 226 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 226 K C 2.504 179.105 176.600 0.002 0.000 1.048 226 K CA 1.168 57.442 56.287 -0.021 0.000 0.928 226 K CB -0.088 32.435 32.500 0.040 0.000 0.713 226 K HN 0.116 nan 8.250 nan 0.000 0.442 227 R N 0.194 120.698 120.500 0.006 0.000 2.062 227 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 227 R C 2.306 178.602 176.300 -0.006 0.000 1.136 227 R CA 1.580 57.700 56.100 0.033 0.000 0.948 227 R CB -0.091 30.240 30.300 0.052 0.000 0.845 227 R HN 0.332 nan 8.270 nan 0.000 0.430 228 Q N -0.064 119.638 119.800 -0.163 0.000 2.226 228 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 228 Q C 2.085 178.089 176.000 0.007 0.000 0.975 228 Q CA 1.308 56.953 55.803 -0.263 0.000 0.866 228 Q CB -0.035 28.133 28.738 -0.951 0.000 0.915 228 Q HN 0.275 nan 8.270 nan 0.000 0.440 229 S N 0.841 116.551 115.700 0.016 0.000 2.368 229 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 229 S C 1.819 176.621 174.600 0.337 0.000 1.029 229 S CA 0.534 58.886 58.200 0.254 0.000 0.988 229 S CB -0.087 63.121 63.200 0.014 0.000 0.838 229 S HN 0.184 nan 8.310 nan 0.000 0.462 230 L N 2.070 123.426 121.223 0.221 0.000 2.093 230 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 230 L C 2.225 179.229 176.870 0.222 0.000 1.085 230 L CA 1.693 56.671 54.840 0.230 0.000 0.755 230 L CB -0.945 41.221 42.059 0.179 0.000 0.904 230 L HN 0.241 nan 8.230 nan 0.000 0.435 231 K N -0.813 119.707 120.400 0.201 0.000 2.026 231 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 231 K C 2.129 178.843 176.600 0.191 0.000 1.048 231 K CA 1.573 57.969 56.287 0.181 0.000 0.929 231 K CB -0.244 32.350 32.500 0.156 0.000 0.713 231 K HN 0.169 nan 8.250 nan 0.000 0.439 232 L N 1.408 122.797 121.223 0.277 0.000 2.141 232 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 232 L C 2.074 179.050 176.870 0.176 0.000 1.094 232 L CA 1.180 56.167 54.840 0.246 0.000 0.763 232 L CB -0.596 41.674 42.059 0.351 0.000 0.908 232 L HN 0.277 nan 8.230 nan 0.000 0.437 233 L N -0.192 121.165 121.223 0.224 0.000 2.013 233 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 233 L C 2.284 179.155 176.870 0.002 0.000 1.073 233 L CA 2.272 57.150 54.840 0.065 0.000 0.753 233 L CB -1.480 40.650 42.059 0.118 0.000 0.890 233 L HN 0.305 nan 8.230 nan 0.000 0.432 234 G N -1.611 107.223 108.800 0.056 0.000 2.394 234 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 234 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 234 G C 1.441 176.340 174.900 -0.002 0.000 1.165 234 G CA 0.648 45.766 45.100 0.030 0.000 0.784 234 G HN 0.516 nan 8.290 nan 0.000 0.535 235 E N 0.091 120.300 120.200 0.015 0.000 2.051 235 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 235 E C 2.550 179.143 176.600 -0.012 0.000 0.991 235 E CA 0.473 56.873 56.400 0.000 0.000 0.799 235 E CB -0.214 29.496 29.700 0.017 0.000 0.748 235 E HN 0.320 nan 8.360 nan 0.000 0.449 236 L N 0.658 121.874 121.223 -0.012 0.000 2.043 236 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 236 L C 2.391 179.237 176.870 -0.041 0.000 1.075 236 L CA 1.043 55.867 54.840 -0.027 0.000 0.752 236 L CB -0.332 41.711 42.059 -0.028 0.000 0.891 236 L HN 0.218 nan 8.230 nan 0.000 0.432 237 L N -1.026 120.152 121.223 -0.076 0.000 2.179 237 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 237 L C 2.207 179.005 176.870 -0.120 0.000 1.096 237 L CA 0.689 55.455 54.840 -0.124 0.000 0.779 237 L CB -0.164 41.787 42.059 -0.180 0.000 0.922 237 L HN 0.275 nan 8.230 nan 0.000 0.443 238 L N -0.782 120.394 121.223 -0.078 0.000 2.554 238 L HA 0.011 4.351 4.340 -0.000 0.000 0.226 238 L C 0.768 177.627 176.870 -0.019 0.000 1.137 238 L CA 0.104 54.905 54.840 -0.065 0.000 0.863 238 L CB -0.069 41.964 42.059 -0.044 0.000 0.985 238 L HN 0.222 nan 8.230 nan 0.000 0.451 239 D N 0.841 121.246 120.400 0.007 0.000 2.312 239 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 239 D C 1.245 177.623 176.300 0.130 0.000 1.150 239 D CA -0.305 53.740 54.000 0.076 0.000 0.870 239 D CB 1.179 42.026 40.800 0.079 0.000 1.153 239 D HN 0.232 nan 8.370 nan 0.000 0.457 240 R N 3.513 124.104 120.500 0.151 0.000 2.133 240 R HA -0.236 4.104 4.340 -0.000 0.000 0.247 240 R C 1.076 177.456 176.300 0.133 0.000 1.151 240 R CA 1.513 57.701 56.100 0.146 0.000 0.971 240 R CB -0.777 29.539 30.300 0.026 0.000 0.866 240 R HN 0.521 nan 8.270 nan 0.000 0.447 241 H N 0.593 119.711 119.070 0.081 0.000 2.489 241 H HA 0.041 4.597 4.556 -0.000 0.000 0.293 241 H C 0.801 176.184 175.328 0.091 0.000 1.066 241 H CA 1.242 57.335 56.048 0.074 0.000 1.305 241 H CB -0.073 29.717 29.762 0.048 0.000 1.386 241 H HN 0.349 nan 8.280 nan 0.000 0.551 242 N N -0.041 118.779 118.700 0.200 0.000 2.295 242 N HA -0.005 4.735 4.740 -0.000 0.000 0.221 242 N C 0.773 176.350 175.510 0.110 0.000 1.129 242 N CA -0.043 53.085 53.050 0.130 0.000 0.836 242 N CB -0.203 38.325 38.487 0.068 0.000 1.040 242 N HN 0.255 nan 8.380 nan 0.000 0.494 243 F N 1.751 121.710 119.950 0.014 0.000 2.120 243 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 243 F C 2.216 178.006 175.800 -0.017 0.000 1.095 243 F CA 1.502 59.494 58.000 -0.013 0.000 1.249 243 F CB -0.092 38.892 39.000 -0.027 0.000 0.995 243 F HN 0.042 nan 8.300 nan 0.000 0.480 244 T N 0.584 115.270 114.554 0.220 0.000 2.708 244 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 244 T C 1.024 175.746 174.700 0.038 0.000 1.037 244 T CA 0.795 62.966 62.100 0.119 0.000 1.146 244 T CB -0.363 68.557 68.868 0.086 0.000 0.865 244 T HN -0.098 nan 8.240 nan 0.000 0.435 248 K N 0.651 120.967 120.400 -0.139 0.000 1.991 248 K HA -0.063 4.257 4.320 -0.000 0.000 0.212 248 K C 1.987 178.525 176.600 -0.104 0.000 1.049 248 K CA 1.793 57.957 56.287 -0.204 0.000 0.932 248 K CB -0.283 31.902 32.500 -0.525 0.000 0.717 248 K HN 0.328 nan 8.250 nan 0.000 0.441 249 Y N 1.699 121.917 120.300 -0.136 0.000 2.040 249 Y HA -0.250 4.300 4.550 0.000 0.000 0.275 249 Y C 1.724 177.541 175.900 -0.139 0.000 1.171 249 Y CA 2.271 60.282 58.100 -0.149 0.000 1.123 249 Y CB -0.186 38.090 38.460 -0.306 0.000 0.963 249 Y HN 0.229 nan 8.280 nan 0.000 0.493 250 I N -0.831 119.575 120.570 -0.274 0.000 3.686 250 I HA 0.100 4.269 4.170 -0.000 0.000 0.308 250 I C 1.120 177.179 176.117 -0.097 0.000 1.254 250 I CA 1.055 62.039 61.300 -0.527 0.000 1.175 250 I CB -0.462 37.041 38.000 -0.828 0.000 1.009 250 I HN 0.249 nan 8.210 nan 0.000 0.459 251 S N -0.541 115.118 115.700 -0.068 0.000 2.593 251 S HA 0.318 4.788 4.470 -0.000 0.000 0.236 251 S C 0.335 174.929 174.600 -0.010 0.000 0.991 251 S CA -0.630 57.559 58.200 -0.018 0.000 0.963 251 S CB 0.076 63.244 63.200 -0.053 0.000 0.865 251 S HN 0.260 nan 8.310 nan 0.000 0.488 252 K N 2.249 122.640 120.400 -0.016 0.000 2.339 252 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 252 K C -2.455 174.121 176.600 -0.040 0.000 0.986 252 K CA -2.265 53.997 56.287 -0.042 0.000 0.866 252 K CB 1.604 34.052 32.500 -0.087 0.000 1.103 252 K HN -0.061 nan 8.250 nan 0.000 0.441 253 P HA -0.211 nan 4.420 nan 0.000 0.217 253 P C 0.923 178.170 177.300 -0.087 0.000 1.151 253 P CA 1.320 64.383 63.100 -0.062 0.000 0.849 253 P CB 0.465 32.141 31.700 -0.040 0.000 0.787 254 E N -0.604 119.561 120.200 -0.058 0.000 2.085 254 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 254 E C 1.765 178.326 176.600 -0.065 0.000 0.994 254 E CA 1.086 57.461 56.400 -0.042 0.000 0.801 254 E CB -1.113 28.583 29.700 -0.006 0.000 0.743 254 E HN 0.306 nan 8.360 nan 0.000 0.453 255 N N 0.671 119.305 118.700 -0.111 0.000 2.188 255 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 255 N C 1.832 177.224 175.510 -0.198 0.000 1.018 255 N CA 0.447 53.424 53.050 -0.122 0.000 0.858 255 N CB -0.368 37.871 38.487 -0.413 0.000 0.989 255 N HN 0.101 nan 8.380 nan 0.000 0.426 256 L N 1.595 122.553 121.223 -0.441 0.000 2.056 256 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 256 L C 1.724 178.401 176.870 -0.322 0.000 1.078 256 L CA 1.710 56.110 54.840 -0.734 0.000 0.749 256 L CB -0.415 41.246 42.059 -0.664 0.000 0.901 256 L HN 0.003 nan 8.230 nan 0.000 0.433 257 K N -0.789 119.502 120.400 -0.182 0.000 2.057 257 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 257 K C 1.000 177.561 176.600 -0.065 0.000 1.049 257 K CA 0.563 56.787 56.287 -0.106 0.000 0.931 257 K CB -0.487 31.975 32.500 -0.062 0.000 0.714 257 K HN 0.151 nan 8.250 nan 0.000 0.440 262 L N 1.695 122.917 121.223 -0.002 0.000 2.554 262 L HA 0.220 4.560 4.340 -0.000 0.000 0.226 262 L C 1.627 178.532 176.870 0.058 0.000 1.137 262 L CA 0.440 55.308 54.840 0.047 0.000 0.863 262 L CB -0.016 42.088 42.059 0.074 0.000 0.985 262 L HN 0.210 nan 8.230 nan 0.000 0.451 263 L N -0.355 120.844 121.223 -0.040 0.000 2.362 263 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 263 L C 1.218 178.126 176.870 0.064 0.000 1.134 263 L CA 0.994 55.798 54.840 -0.059 0.000 0.807 263 L CB -0.093 41.666 42.059 -0.500 0.000 0.927 263 L HN 0.234 nan 8.230 nan 0.000 0.447 264 R N -0.350 120.163 120.500 0.022 0.000 2.881 264 R HA 0.140 4.480 4.340 -0.000 0.000 0.331 264 R C -0.853 175.495 176.300 0.081 0.000 1.207 264 R CA -0.260 55.887 56.100 0.078 0.000 1.265 264 R CB 0.365 30.668 30.300 0.004 0.000 1.351 264 R HN -0.016 nan 8.270 nan 0.000 0.613 265 D N 0.416 120.881 120.400 0.108 0.000 2.181 265 D HA 0.082 4.721 4.640 -0.000 0.000 0.248 265 D C 1.124 177.471 176.300 0.078 0.000 1.020 265 D CA -0.613 53.439 54.000 0.086 0.000 0.891 265 D CB 1.350 42.205 40.800 0.091 0.000 1.187 265 D HN 0.069 nan 8.370 nan 0.000 0.443 266 K N 0.797 121.226 120.400 0.050 0.000 2.160 266 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 266 K C 0.725 177.335 176.600 0.016 0.000 1.047 266 K CA 0.628 56.931 56.287 0.027 0.000 0.930 266 K CB -0.259 32.244 32.500 0.005 0.000 0.720 266 K HN 0.143 nan 8.250 nan 0.000 0.450 267 S N 0.977 116.688 115.700 0.018 0.000 2.474 267 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 267 S C 0.922 175.550 174.600 0.046 0.000 1.227 267 S CA -0.694 57.508 58.200 0.004 0.000 1.050 267 S CB 1.211 64.406 63.200 -0.009 0.000 0.939 267 S HN 0.386 nan 8.310 nan 0.000 0.490 268 R N 4.224 124.735 120.500 0.018 0.000 2.073 268 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 268 R C 1.217 177.550 176.300 0.055 0.000 1.134 268 R CA 1.855 57.966 56.100 0.019 0.000 0.952 268 R CB -0.315 29.956 30.300 -0.047 0.000 0.850 268 R HN 0.626 nan 8.270 nan 0.000 0.433 269 N N 0.804 119.531 118.700 0.044 0.000 2.223 269 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 269 N C 1.723 177.338 175.510 0.175 0.000 1.016 269 N CA 0.983 54.093 53.050 0.100 0.000 0.863 269 N CB -0.172 38.355 38.487 0.067 0.000 0.983 269 N HN 0.243 nan 8.380 nan 0.000 0.429 270 I N 1.843 122.498 120.570 0.141 0.000 2.179 270 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 270 I C 2.149 178.396 176.117 0.218 0.000 1.088 270 I CA 1.134 62.530 61.300 0.159 0.000 1.357 270 I CB -1.152 36.922 38.000 0.123 0.000 1.051 270 I HN 0.230 nan 8.210 nan 0.000 0.409 271 Q N -0.349 119.604 119.800 0.255 0.000 2.077 271 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 271 Q C 2.272 178.571 176.000 0.497 0.000 0.989 271 Q CA 1.894 57.936 55.803 0.399 0.000 0.853 271 Q CB -0.423 28.628 28.738 0.523 0.000 0.907 271 Q HN 0.405 nan 8.270 nan 0.000 0.418 272 F N 1.733 121.811 119.950 0.215 0.000 2.171 272 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 272 F C 1.972 177.904 175.800 0.220 0.000 1.090 272 F CA 1.243 59.318 58.000 0.124 0.000 1.293 272 F CB 0.115 39.063 39.000 -0.087 0.000 1.013 272 F HN -0.020 nan 8.300 nan 0.000 0.486 273 E N 0.485 120.810 120.200 0.207 0.000 2.072 273 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 273 E C 2.493 179.189 176.600 0.160 0.000 0.982 273 E CA 1.048 57.546 56.400 0.164 0.000 0.803 273 E CB -1.049 28.774 29.700 0.206 0.000 0.755 273 E HN 0.426 nan 8.360 nan 0.000 0.453 274 A N 1.376 124.311 122.820 0.192 0.000 1.892 274 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 274 A C 2.117 179.821 177.584 0.201 0.000 1.188 274 A CA 1.621 53.772 52.037 0.191 0.000 0.631 274 A CB -1.052 18.047 19.000 0.165 0.000 0.822 274 A HN 0.316 nan 8.150 nan 0.000 0.447 275 F N 0.307 120.285 119.950 0.047 0.000 2.192 275 F HA -0.266 4.261 4.527 -0.000 0.000 0.301 275 F C 2.228 178.026 175.800 -0.004 0.000 1.079 275 F CA 2.289 60.316 58.000 0.043 0.000 1.303 275 F CB -0.239 38.798 39.000 0.063 0.000 1.024 275 F HN 0.398 nan 8.300 nan 0.000 0.494 276 H N -1.077 118.017 119.070 0.040 0.000 2.547 276 H HA 0.070 4.626 4.556 -0.000 0.000 0.272 276 H C 2.351 177.648 175.328 -0.052 0.000 0.989 276 H CA 1.244 57.241 56.048 -0.084 0.000 1.214 276 H CB -0.148 29.579 29.762 -0.059 0.000 1.389 276 H HN 0.289 nan 8.280 nan 0.000 0.577 277 V N 0.251 120.246 119.914 0.135 0.000 2.685 277 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 277 V C 2.121 178.374 176.094 0.265 0.000 1.054 277 V CA 0.738 63.145 62.300 0.179 0.000 1.076 277 V CB -0.455 31.524 31.823 0.260 0.000 0.725 277 V HN 0.227 nan 8.190 nan 0.000 0.467 278 F N 2.766 122.774 119.950 0.097 0.000 2.186 278 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 278 F C 2.420 178.254 175.800 0.056 0.000 1.090 278 F CA 2.170 60.249 58.000 0.133 0.000 1.307 278 F CB -0.285 38.687 39.000 -0.048 0.000 1.019 278 F HN 0.190 nan 8.300 nan 0.000 0.489 279 K N 0.318 120.528 120.400 -0.316 0.000 2.218 279 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 279 K C 1.574 178.029 176.600 -0.243 0.000 1.046 279 K CA 2.011 58.071 56.287 -0.379 0.000 0.933 279 K CB -0.942 31.338 32.500 -0.365 0.000 0.728 279 K HN 0.319 nan 8.250 nan 0.000 0.454 280 V N 0.743 120.549 119.914 -0.179 0.000 2.379 280 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 280 V C 2.058 177.984 176.094 -0.281 0.000 1.044 280 V CA 1.547 63.710 62.300 -0.227 0.000 1.036 280 V CB -0.742 30.925 31.823 -0.261 0.000 0.664 280 V HN 0.203 nan 8.190 nan 0.000 0.453 281 F N 0.452 120.265 119.950 -0.229 0.000 2.091 281 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 281 F C 2.371 178.023 175.800 -0.246 0.000 1.103 281 F CA 1.931 59.795 58.000 -0.226 0.000 1.228 281 F CB -1.086 37.765 39.000 -0.248 0.000 0.984 281 F HN -0.042 nan 8.300 nan 0.000 0.477 282 V N -0.299 119.502 119.914 -0.188 0.000 2.427 282 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 282 V C 2.460 178.543 176.094 -0.017 0.000 1.051 282 V CA 1.599 63.805 62.300 -0.155 0.000 1.048 282 V CB -1.349 30.304 31.823 -0.284 0.000 0.666 282 V HN 0.373 nan 8.190 nan 0.000 0.456 283 A N 0.205 123.028 122.820 0.005 0.000 2.066 283 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 283 A C 1.380 178.984 177.584 0.032 0.000 1.157 283 A CA 0.563 52.657 52.037 0.096 0.000 0.670 283 A CB -0.674 18.334 19.000 0.013 0.000 0.804 283 A HN 0.553 nan 8.150 nan 0.000 0.453 284 N N 0.888 119.568 118.700 -0.033 0.000 2.359 284 N HA 0.023 4.763 4.740 -0.000 0.000 0.261 284 N C -1.973 173.541 175.510 0.007 0.000 1.267 284 N CA -1.213 51.815 53.050 -0.036 0.000 0.864 284 N CB 0.981 39.424 38.487 -0.073 0.000 1.063 284 N HN 0.095 nan 8.380 nan 0.000 0.474 285 P HA 0.067 nan 4.420 nan 0.000 0.255 285 P C -0.455 176.859 177.300 0.023 0.000 1.248 285 P CA 0.560 63.680 63.100 0.033 0.000 0.807 285 P CB 0.095 31.822 31.700 0.044 0.000 1.150 286 N N 0.511 119.220 118.700 0.015 0.000 2.679 286 N HA 0.112 4.852 4.740 -0.000 0.000 0.302 286 N C -0.554 174.958 175.510 0.003 0.000 1.941 286 N CA -0.296 52.761 53.050 0.011 0.000 0.875 286 N CB 0.394 38.891 38.487 0.016 0.000 1.278 286 N HN -0.063 nan 8.380 nan 0.000 0.490 287 K N 0.896 121.298 120.400 0.004 0.000 2.436 287 K HA 0.025 4.345 4.320 -0.000 0.000 0.275 287 K C 0.877 177.479 176.600 0.003 0.000 0.999 287 K CA 0.146 56.437 56.287 0.005 0.000 0.980 287 K CB 0.600 33.108 32.500 0.012 0.000 0.919 287 K HN 0.286 nan 8.250 nan 0.000 0.484 288 T N -1.268 113.288 114.554 0.003 0.000 2.898 288 T HA -0.056 4.294 4.350 -0.000 0.000 0.301 288 T C 1.284 175.985 174.700 0.002 0.000 1.049 288 T CA -0.563 61.536 62.100 -0.001 0.000 1.095 288 T CB 1.466 70.331 68.868 -0.005 0.000 0.976 288 T HN 0.683 nan 8.240 nan 0.000 0.539 289 Q N 1.389 121.188 119.800 -0.002 0.000 2.096 289 Q HA -0.134 4.206 4.340 -0.000 0.000 0.208 289 Q C -0.807 175.192 176.000 -0.003 0.000 0.993 289 Q CA 2.187 57.988 55.803 -0.002 0.000 0.862 289 Q CB -1.635 27.101 28.738 -0.004 0.000 0.915 289 Q HN 0.617 nan 8.270 nan 0.000 0.416 290 P HA -0.161 nan 4.420 nan 0.000 0.216 290 P C 1.375 178.671 177.300 -0.008 0.000 1.150 290 P CA 1.102 64.197 63.100 -0.008 0.000 0.843 290 P CB -0.156 31.538 31.700 -0.010 0.000 0.787 291 I N -1.753 118.818 120.570 0.002 0.000 2.353 291 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 291 I C 2.214 178.334 176.117 0.004 0.000 1.119 291 I CA 1.127 62.432 61.300 0.010 0.000 1.417 291 I CB -1.342 36.690 38.000 0.052 0.000 1.078 291 I HN -0.024 nan 8.210 nan 0.000 0.421 292 L N 0.594 121.819 121.223 0.005 0.000 2.156 292 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 292 L C 2.045 178.915 176.870 -0.001 0.000 1.095 292 L CA 1.480 56.321 54.840 0.003 0.000 0.770 292 L CB -0.430 41.631 42.059 0.002 0.000 0.914 292 L HN 0.142 nan 8.230 nan 0.000 0.439 293 D N -0.348 120.049 120.400 -0.005 0.000 2.097 293 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 293 D C 2.281 178.575 176.300 -0.011 0.000 0.989 293 D CA 1.557 55.552 54.000 -0.008 0.000 0.827 293 D CB -0.087 40.707 40.800 -0.009 0.000 0.966 293 D HN 0.326 nan 8.370 nan 0.000 0.456 294 I N 0.484 121.044 120.570 -0.017 0.000 2.179 294 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 294 I C 2.418 178.527 176.117 -0.013 0.000 1.088 294 I CA 0.606 61.892 61.300 -0.024 0.000 1.357 294 I CB -0.195 37.779 38.000 -0.043 0.000 1.051 294 I HN -0.005 nan 8.210 nan 0.000 0.409 295 L N 0.268 121.490 121.223 -0.001 0.000 2.012 295 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 295 L C 2.588 179.465 176.870 0.012 0.000 1.073 295 L CA 1.522 56.372 54.840 0.017 0.000 0.748 295 L CB -0.650 41.421 42.059 0.020 0.000 0.891 295 L HN 0.281 nan 8.230 nan 0.000 0.431 296 L N -0.056 121.170 121.223 0.005 0.000 2.017 296 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 296 L C 2.679 179.550 176.870 0.000 0.000 1.073 296 L CA 1.495 56.337 54.840 0.003 0.000 0.745 296 L CB -0.559 41.500 42.059 0.000 0.000 0.894 296 L HN 0.258 nan 8.230 nan 0.000 0.432 297 K N 0.039 120.436 120.400 -0.005 0.000 2.280 297 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 297 K C 1.103 177.697 176.600 -0.010 0.000 1.047 297 K CA 1.258 57.540 56.287 -0.008 0.000 0.942 297 K CB 0.081 32.573 32.500 -0.013 0.000 0.739 297 K HN 0.344 nan 8.250 nan 0.000 0.457 298 N N 0.728 119.423 118.700 -0.009 0.000 2.204 298 N HA -0.048 4.692 4.740 -0.000 0.000 0.219 298 N C 0.831 176.344 175.510 0.004 0.000 1.151 298 N CA -0.002 53.040 53.050 -0.013 0.000 0.867 298 N CB 0.711 39.179 38.487 -0.032 0.000 1.043 298 N HN 0.345 nan 8.380 nan 0.000 0.516 299 Q N 1.490 121.297 119.800 0.011 0.000 2.047 299 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 299 Q C 1.812 177.828 176.000 0.027 0.000 1.005 299 Q CA 2.555 58.370 55.803 0.020 0.000 0.866 299 Q CB 0.003 28.749 28.738 0.014 0.000 0.938 299 Q HN 0.351 nan 8.270 nan 0.000 0.414 300 A N 0.215 123.048 122.820 0.021 0.000 1.929 300 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 300 A C 1.871 179.477 177.584 0.037 0.000 1.176 300 A CA 1.499 53.552 52.037 0.026 0.000 0.628 300 A CB -0.320 18.692 19.000 0.019 0.000 0.816 300 A HN 0.346 nan 8.150 nan 0.000 0.444 301 K N 0.949 121.366 120.400 0.029 0.000 2.002 301 K HA -0.018 4.302 4.320 -0.000 0.000 0.209 301 K C 1.708 178.352 176.600 0.073 0.000 1.048 301 K CA 1.258 57.569 56.287 0.040 0.000 0.930 301 K CB -1.446 31.059 32.500 0.008 0.000 0.714 301 K HN 0.478 nan 8.250 nan 0.000 0.438 302 L N 0.788 122.038 121.223 0.044 0.000 2.081 302 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 302 L C 2.501 179.461 176.870 0.151 0.000 1.080 302 L CA 1.242 56.128 54.840 0.076 0.000 0.754 302 L CB -0.599 41.509 42.059 0.082 0.000 0.893 302 L HN 0.084 nan 8.230 nan 0.000 0.433 303 I N -0.366 120.268 120.570 0.106 0.000 2.142 303 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 303 I C 2.652 178.827 176.117 0.095 0.000 1.078 303 I CA 1.412 62.769 61.300 0.094 0.000 1.343 303 I CB -0.359 37.676 38.000 0.058 0.000 1.046 303 I HN 0.260 nan 8.210 nan 0.000 0.405 304 E N 1.483 121.737 120.200 0.091 0.000 2.051 304 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 304 E C 2.026 178.690 176.600 0.107 0.000 0.991 304 E CA 1.618 58.067 56.400 0.081 0.000 0.799 304 E CB -0.509 29.234 29.700 0.072 0.000 0.748 304 E HN 0.409 nan 8.360 nan 0.000 0.449 305 F N 0.809 120.758 119.950 -0.002 0.000 2.026 305 F HA -0.197 4.330 4.527 -0.000 0.000 0.296 305 F C 1.890 177.700 175.800 0.016 0.000 1.133 305 F CA 1.879 59.871 58.000 -0.014 0.000 1.188 305 F CB -0.612 38.332 39.000 -0.093 0.000 0.968 305 F HN 0.060 nan 8.300 nan 0.000 0.476 306 L N 0.184 121.524 121.223 0.195 0.000 1.978 306 L HA -0.411 3.929 4.340 -0.000 0.000 0.235 306 L C 2.569 179.427 176.870 -0.019 0.000 1.094 306 L CA 2.063 56.956 54.840 0.088 0.000 0.814 306 L CB -1.493 40.692 42.059 0.210 0.000 0.911 306 L HN 0.199 nan 8.230 nan 0.000 0.442 307 S N -0.867 114.843 115.700 0.017 0.000 2.409 307 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 307 S C 1.028 175.601 174.600 -0.044 0.000 1.060 307 S CA 1.656 59.849 58.200 -0.011 0.000 1.052 307 S CB -0.282 62.922 63.200 0.007 0.000 0.871 307 S HN 0.231 nan 8.310 nan 0.000 0.465 308 K N 0.513 120.872 120.400 -0.069 0.000 2.598 308 K HA 0.385 4.705 4.320 -0.000 0.000 0.226 308 K C -1.128 175.391 176.600 -0.136 0.000 1.156 308 K CA -0.064 56.172 56.287 -0.086 0.000 1.122 308 K CB 0.186 32.650 32.500 -0.059 0.000 1.739 308 K HN 0.183 nan 8.250 nan 0.000 0.472 309 F N 1.518 121.274 119.950 -0.324 0.000 2.828 309 F HA 0.169 4.696 4.527 0.000 0.000 0.355 309 F C -0.552 175.180 175.800 -0.113 0.000 1.200 309 F CA -0.647 57.127 58.000 -0.377 0.000 1.062 309 F CB 0.797 39.443 39.000 -0.590 0.000 1.351 309 F HN 0.407 nan 8.300 nan 0.000 0.504 310 Q N 3.894 123.426 119.800 -0.447 0.000 2.423 310 Q HA -0.295 4.045 4.340 -0.000 0.000 0.332 310 Q C 0.351 176.276 176.000 -0.126 0.000 1.355 310 Q CA 0.751 56.332 55.803 -0.369 0.000 0.947 310 Q CB -1.113 27.247 28.738 -0.631 0.000 1.189 310 Q HN 0.708 nan 8.270 nan 0.000 0.418 311 N N 1.253 119.885 118.700 -0.113 0.000 2.550 311 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 311 N C 0.867 176.343 175.510 -0.056 0.000 1.110 311 N CA 1.279 54.284 53.050 -0.075 0.000 0.912 311 N CB 0.118 38.559 38.487 -0.076 0.000 0.968 311 N HN 0.591 nan 8.380 nan 0.000 0.448 312 D N -0.122 120.230 120.400 -0.080 0.000 2.325 312 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 312 D C 0.520 176.765 176.300 -0.092 0.000 1.096 312 D CA -0.116 53.838 54.000 -0.078 0.000 0.844 312 D CB 0.068 40.816 40.800 -0.087 0.000 0.925 312 D HN 0.062 nan 8.370 nan 0.000 0.513 313 R N -0.120 120.330 120.500 -0.083 0.000 2.404 313 R HA 0.356 4.696 4.340 -0.000 0.000 0.291 313 R C 0.028 176.290 176.300 -0.063 0.000 1.025 313 R CA -0.127 55.889 56.100 -0.139 0.000 0.991 313 R CB 1.132 31.275 30.300 -0.262 0.000 1.053 313 R HN -0.128 nan 8.270 nan 0.000 0.479 314 T N 1.481 115.973 114.554 -0.103 0.000 3.115 314 T HA 0.042 4.392 4.350 -0.000 0.000 0.256 314 T C -0.334 174.339 174.700 -0.045 0.000 0.970 314 T CA -0.155 61.917 62.100 -0.045 0.000 1.010 314 T CB 0.286 69.129 68.868 -0.041 0.000 1.151 314 T HN 0.619 nan 8.240 nan 0.000 0.479 315 E N 3.142 123.285 120.200 -0.096 0.000 1.858 315 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 315 E C -0.718 175.846 176.600 -0.060 0.000 1.172 315 E CA 0.109 56.468 56.400 -0.069 0.000 1.127 315 E CB -0.151 29.499 29.700 -0.083 0.000 1.084 315 E HN 0.237 nan 8.360 nan 0.000 0.455 316 D N 2.304 122.721 120.400 0.029 0.000 3.500 316 D HA -0.079 4.561 4.640 -0.000 0.000 0.135 316 D C -0.494 175.933 176.300 0.211 0.000 0.971 316 D CA -0.100 53.982 54.000 0.135 0.000 1.922 316 D CB 0.128 41.041 40.800 0.188 0.000 0.640 316 D HN 0.221 nan 8.370 nan 0.000 0.883 317 E N 0.970 121.261 120.200 0.152 0.000 2.521 317 E HA -0.120 4.230 4.350 -0.000 0.000 0.270 317 E C 0.901 177.634 176.600 0.221 0.000 1.082 317 E CA 1.350 57.844 56.400 0.156 0.000 0.997 317 E CB 0.580 30.344 29.700 0.106 0.000 0.990 317 E HN 0.563 nan 8.360 nan 0.000 0.458 318 Q N -0.045 119.880 119.800 0.210 0.000 2.261 318 Q HA -0.310 4.030 4.340 -0.000 0.000 0.155 318 Q C 1.186 177.408 176.000 0.370 0.000 0.598 318 Q CA 1.267 57.214 55.803 0.239 0.000 1.376 318 Q CB -1.571 27.291 28.738 0.208 0.000 1.356 318 Q HN 0.606 nan 8.270 nan 0.000 0.947 319 F N 2.126 122.232 119.950 0.258 0.000 2.087 319 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 319 F C 1.509 177.437 175.800 0.213 0.000 1.100 319 F CA 2.724 60.905 58.000 0.301 0.000 1.226 319 F CB -0.494 38.665 39.000 0.264 0.000 0.983 319 F HN 0.211 nan 8.300 nan 0.000 0.479 320 N N 0.394 119.095 118.700 0.001 0.000 2.142 320 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 320 N C 1.487 176.998 175.510 0.002 0.000 1.023 320 N CA 1.605 54.576 53.050 -0.133 0.000 0.852 320 N CB -0.556 37.901 38.487 -0.051 0.000 0.998 320 N HN 0.385 nan 8.380 nan 0.000 0.424 321 D N 0.749 121.207 120.400 0.097 0.000 2.178 321 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 321 D C 1.411 177.829 176.300 0.197 0.000 0.974 321 D CA 0.831 54.908 54.000 0.128 0.000 0.841 321 D CB -0.070 40.806 40.800 0.126 0.000 0.953 321 D HN 0.452 nan 8.370 nan 0.000 0.478 322 E N 1.199 121.553 120.200 0.256 0.000 2.031 322 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 322 E C 2.127 178.972 176.600 0.410 0.000 0.994 322 E CA 0.843 57.466 56.400 0.371 0.000 0.800 322 E CB 0.143 30.180 29.700 0.562 0.000 0.752 322 E HN 0.156 nan 8.360 nan 0.000 0.447 323 K N 0.061 120.651 120.400 0.317 0.000 2.032 323 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 323 K C 2.325 179.040 176.600 0.191 0.000 1.048 323 K CA 1.780 58.219 56.287 0.254 0.000 0.927 323 K CB -0.285 32.181 32.500 -0.057 0.000 0.712 323 K HN 0.109 nan 8.250 nan 0.000 0.441 324 T N 0.653 115.284 114.554 0.129 0.000 2.580 324 T HA -0.244 4.105 4.350 -0.000 0.000 0.265 324 T C 1.571 176.349 174.700 0.129 0.000 1.063 324 T CA 1.768 63.930 62.100 0.102 0.000 1.170 324 T CB -0.671 68.250 68.868 0.088 0.000 0.863 324 T HN 0.275 nan 8.240 nan 0.000 0.418 325 Y N 1.892 122.247 120.300 0.091 0.000 2.062 325 Y HA -0.273 4.277 4.550 -0.000 0.000 0.273 325 Y C 2.157 178.110 175.900 0.089 0.000 1.206 325 Y CA 1.497 59.647 58.100 0.084 0.000 1.125 325 Y CB -0.637 37.874 38.460 0.086 0.000 0.951 325 Y HN 0.151 nan 8.280 nan 0.000 0.501 326 L N -1.414 119.928 121.223 0.198 0.000 2.012 326 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 326 L C 2.393 179.283 176.870 0.033 0.000 1.073 326 L CA 1.414 56.331 54.840 0.129 0.000 0.748 326 L CB -1.073 41.164 42.059 0.296 0.000 0.891 326 L HN 0.165 nan 8.230 nan 0.000 0.431 327 V N 0.363 120.322 119.914 0.076 0.000 2.222 327 V HA -0.424 3.696 4.120 -0.000 0.000 0.252 327 V C 2.623 178.702 176.094 -0.025 0.000 1.060 327 V CA 2.462 64.790 62.300 0.047 0.000 1.027 327 V CB -0.693 31.159 31.823 0.049 0.000 0.644 327 V HN 0.495 nan 8.190 nan 0.000 0.448 328 K N -0.494 119.855 120.400 -0.085 0.000 1.988 328 K HA -0.296 4.023 4.320 -0.000 0.000 0.221 328 K C 2.277 178.793 176.600 -0.140 0.000 1.053 328 K CA 2.191 58.409 56.287 -0.115 0.000 0.959 328 K CB -0.386 32.017 32.500 -0.161 0.000 0.728 328 K HN 0.404 nan 8.250 nan 0.000 0.447 329 Q N 0.314 119.956 119.800 -0.262 0.000 2.268 329 Q HA -0.214 4.126 4.340 -0.000 0.000 0.213 329 Q C 1.993 177.939 176.000 -0.090 0.000 0.995 329 Q CA 1.358 57.034 55.803 -0.211 0.000 0.901 329 Q CB -0.361 28.191 28.738 -0.309 0.000 0.921 329 Q HN 0.525 nan 8.270 nan 0.000 0.421 330 I N -0.096 120.443 120.570 -0.052 0.000 2.830 330 I HA -0.147 4.023 4.170 -0.000 0.000 0.263 330 I C 2.002 178.116 176.117 -0.006 0.000 1.230 330 I CA 0.795 62.094 61.300 -0.003 0.000 1.480 330 I CB -0.471 37.555 38.000 0.044 0.000 1.095 330 I HN 0.214 nan 8.210 nan 0.000 0.455 331 R N 0.596 121.084 120.500 -0.020 0.000 2.112 331 R HA -0.010 4.330 4.340 -0.000 0.000 0.216 331 R C 0.913 177.203 176.300 -0.016 0.000 1.080 331 R CA 0.643 56.736 56.100 -0.013 0.000 0.996 331 R CB 0.054 30.346 30.300 -0.014 0.000 0.902 331 R HN 0.310 nan 8.270 nan 0.000 0.449 332 D N 1.203 121.587 120.400 -0.027 0.000 2.323 332 D HA 0.024 4.664 4.640 -0.000 0.000 0.239 332 D C -0.152 176.139 176.300 -0.015 0.000 1.129 332 D CA 0.374 54.361 54.000 -0.021 0.000 0.865 332 D CB 0.190 40.973 40.800 -0.028 0.000 0.913 332 D HN 0.162 nan 8.370 nan 0.000 0.517 333 L N 1.330 122.546 121.223 -0.012 0.000 2.454 333 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 333 L C 0.802 177.670 176.870 -0.003 0.000 1.139 333 L CA 0.167 55.004 54.840 -0.006 0.000 0.911 333 L CB -0.175 41.882 42.059 -0.003 0.000 1.262 333 L HN -0.017 nan 8.230 nan 0.000 0.453 334 K N 0.000 120.398 120.400 -0.003 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 nan 56.287 nan 0.000 0.838 334 K CB 0.000 nan 32.500 nan 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543