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 3dsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHGRLKVXXX XXXXEAKRLE REQKLKLYQS ATQAVFQKRQ AGELDESVLE DATA SEQUENCE LTSQILGANP DFATLWNCRR EVLQHLETEK SPEESAALVK AELGFLESCL DATA SEQUENCE RVNPKSYGTW HHRCWLLSRL PEPNWARELE LCARFLEADE RNFHCWDYRR DATA SEQUENCE FVAAQAAVAP AEELAFTDSL ITRNFSNYSS WHYRSCLLPQ LHPQPXXXXX DATA SEQUENCE XRLPENVLLK ELELVQNAFF TDPNDQSAWF YHRWLLGAGS GRCELSVEKS DATA SEQUENCE TVLQSELESC KELQELEPEN KWCLLTIILL MRALDPLLYE KETLQYFSTL DATA SEQUENCE KAVDPMRAAY LDDLRSKFLL ENSVLKMEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 H N -0.796 118.290 119.070 0.027 0.000 2.622 2 H HA 0.643 5.041 4.556 -0.263 0.000 0.363 2 H C 0.963 176.305 175.328 0.024 0.000 1.151 2 H CA 0.677 56.742 56.048 0.029 0.000 1.184 2 H CB 1.767 31.553 29.762 0.039 0.000 1.643 2 H HN 0.947 nan 8.280 nan 0.000 0.531 3 G N 2.054 110.938 108.800 0.140 0.000 2.160 3 G HA2 -0.300 3.502 3.960 -0.264 0.000 0.251 3 G HA3 -0.300 3.502 3.960 -0.264 0.000 0.251 3 G C -0.193 174.739 174.900 0.052 0.000 1.008 3 G CA -0.321 44.832 45.100 0.089 0.000 0.724 3 G HN 0.555 nan 8.290 nan 0.000 0.514 4 R N 0.044 120.565 120.500 0.035 0.000 2.205 4 R HA 0.357 4.539 4.340 -0.264 0.000 0.342 4 R C 0.312 176.620 176.300 0.013 0.000 1.058 4 R CA -0.844 55.267 56.100 0.017 0.000 0.904 4 R CB 1.108 31.410 30.300 0.003 0.000 1.089 4 R HN 0.155 nan 8.270 nan 0.000 0.471 5 L N 2.955 124.187 121.223 0.015 0.000 2.456 5 L HA 0.076 4.258 4.340 -0.264 0.000 0.272 5 L C 0.523 177.397 176.870 0.006 0.000 1.189 5 L CA 0.638 55.486 54.840 0.013 0.000 0.846 5 L CB 0.447 42.514 42.059 0.014 0.000 1.111 5 L HN 0.492 nan 8.230 nan 0.000 0.475 6 K N 3.623 124.026 120.400 0.005 0.000 2.227 6 K HA 0.563 4.725 4.320 -0.264 0.000 0.280 6 K C -0.931 175.671 176.600 0.003 0.000 1.041 6 K CA -0.463 55.825 56.287 0.002 0.000 0.905 6 K CB 0.821 33.321 32.500 0.001 0.000 1.068 6 K HN 0.496 nan 8.250 nan 0.000 0.470 16 A N 1.242 124.059 122.820 -0.004 0.000 1.968 16 A HA 0.271 4.433 4.320 -0.264 0.000 0.217 16 A C 2.640 180.220 177.584 -0.005 0.000 1.169 16 A CA 3.442 55.477 52.037 -0.004 0.000 0.638 16 A CB -0.798 18.201 19.000 -0.003 0.000 0.812 16 A HN 1.164 nan 8.150 nan 0.000 0.446 17 K N -0.644 119.752 120.400 -0.006 0.000 2.057 17 K HA -0.111 4.051 4.320 -0.264 0.000 0.207 17 K C 2.438 179.032 176.600 -0.010 0.000 1.049 17 K CA 2.285 58.568 56.287 -0.007 0.000 0.931 17 K CB -1.491 31.005 32.500 -0.007 0.000 0.714 17 K HN 0.703 nan 8.250 nan 0.000 0.440 18 R N 0.144 120.638 120.500 -0.010 0.000 2.115 18 R HA 0.306 4.488 4.340 -0.264 0.000 0.230 18 R C 2.932 179.225 176.300 -0.012 0.000 1.111 18 R CA 1.997 58.090 56.100 -0.012 0.000 0.976 18 R CB -1.802 28.491 30.300 -0.011 0.000 0.870 18 R HN 0.882 nan 8.270 nan 0.000 0.445 19 L N -0.112 121.105 121.223 -0.009 0.000 2.095 19 L HA 0.244 4.426 4.340 -0.264 0.000 0.204 19 L C 2.794 179.659 176.870 -0.008 0.000 1.080 19 L CA 2.516 57.352 54.840 -0.008 0.000 0.759 19 L CB -1.871 40.185 42.059 -0.006 0.000 0.914 19 L HN 0.690 nan 8.230 nan 0.000 0.439 20 E N 1.341 121.536 120.200 -0.008 0.000 2.058 20 E HA -0.313 3.879 4.350 -0.264 0.000 0.194 20 E C 2.307 178.902 176.600 -0.009 0.000 0.997 20 E CA 1.866 58.262 56.400 -0.007 0.000 0.801 20 E CB -0.844 28.852 29.700 -0.006 0.000 0.746 20 E HN 0.910 nan 8.360 nan 0.000 0.450 21 R N -0.502 119.989 120.500 -0.016 0.000 2.189 21 R HA 0.099 4.280 4.340 -0.264 0.000 0.218 21 R C 2.375 178.659 176.300 -0.026 0.000 1.074 21 R CA 1.692 57.777 56.100 -0.025 0.000 0.991 21 R CB -0.478 29.800 30.300 -0.035 0.000 0.883 21 R HN 0.452 nan 8.270 nan 0.000 0.457 22 E N 1.575 121.764 120.200 -0.018 0.000 2.153 22 E HA -0.216 3.976 4.350 -0.264 0.000 0.194 22 E C 1.849 178.446 176.600 -0.006 0.000 0.988 22 E CA 1.557 57.948 56.400 -0.014 0.000 0.811 22 E CB -0.398 29.296 29.700 -0.010 0.000 0.746 22 E HN 0.552 nan 8.360 nan 0.000 0.466 23 Q N -0.627 119.171 119.800 -0.003 0.000 2.250 23 Q HA 0.080 4.262 4.340 -0.264 0.000 0.200 23 Q C 2.210 178.217 176.000 0.012 0.000 0.941 23 Q CA 0.853 56.658 55.803 0.004 0.000 0.872 23 Q CB 0.384 29.124 28.738 0.002 0.000 0.965 23 Q HN 0.345 nan 8.270 nan 0.000 0.480 24 K N 0.245 120.650 120.400 0.008 0.000 2.063 24 K HA -0.142 4.020 4.320 -0.264 0.000 0.208 24 K C 1.967 178.593 176.600 0.044 0.000 1.048 24 K CA 0.932 57.233 56.287 0.022 0.000 0.928 24 K CB -0.414 32.087 32.500 0.001 0.000 0.713 24 K HN 0.302 nan 8.250 nan 0.000 0.442 25 L N 1.037 122.265 121.223 0.008 0.000 2.012 25 L HA -0.243 3.939 4.340 -0.264 0.000 0.210 25 L C 2.307 179.227 176.870 0.083 0.000 1.073 25 L CA 1.626 56.474 54.840 0.013 0.000 0.748 25 L CB -0.194 41.849 42.059 -0.027 0.000 0.891 25 L HN 0.184 nan 8.230 nan 0.000 0.431 26 K N -0.484 119.946 120.400 0.050 0.000 2.148 26 K HA -0.121 4.041 4.320 -0.264 0.000 0.204 26 K C 1.972 178.601 176.600 0.049 0.000 1.050 26 K CA 0.918 57.232 56.287 0.045 0.000 0.942 26 K CB -0.021 32.492 32.500 0.022 0.000 0.724 26 K HN 0.253 nan 8.250 nan 0.000 0.446 27 L N -0.546 120.709 121.223 0.054 0.000 2.023 27 L HA -0.172 4.010 4.340 -0.264 0.000 0.205 27 L C 2.360 179.262 176.870 0.053 0.000 1.073 27 L CA 1.280 56.143 54.840 0.038 0.000 0.745 27 L CB -0.654 41.425 42.059 0.033 0.000 0.900 27 L HN 0.137 nan 8.230 nan 0.000 0.435 28 Y N 1.017 121.298 120.300 -0.032 0.000 2.069 28 Y HA -0.392 4.000 4.550 -0.264 0.000 0.278 28 Y C 2.796 178.673 175.900 -0.039 0.000 1.175 28 Y CA 2.055 60.136 58.100 -0.033 0.000 1.134 28 Y CB -0.188 38.263 38.460 -0.016 0.000 0.965 28 Y HN 0.181 nan 8.280 nan 0.000 0.498 29 Q N -0.552 119.376 119.800 0.214 0.000 2.084 29 Q HA -0.183 3.999 4.340 -0.264 0.000 0.202 29 Q C 2.505 178.496 176.000 -0.014 0.000 0.978 29 Q CA 2.134 58.005 55.803 0.114 0.000 0.844 29 Q CB -0.209 28.600 28.738 0.118 0.000 0.898 29 Q HN 0.646 nan 8.270 nan 0.000 0.426 30 S N 0.397 116.085 115.700 -0.019 0.000 2.371 30 S HA -0.063 4.249 4.470 -0.264 0.000 0.224 30 S C 2.176 176.712 174.600 -0.106 0.000 1.029 30 S CA 0.757 58.928 58.200 -0.048 0.000 0.978 30 S CB -0.362 62.821 63.200 -0.030 0.000 0.833 30 S HN 0.380 nan 8.310 nan 0.000 0.466 31 A N 2.022 124.758 122.820 -0.140 0.000 1.883 31 A HA -0.069 4.093 4.320 -0.264 0.000 0.217 31 A C 2.430 179.825 177.584 -0.314 0.000 1.186 31 A CA 2.201 54.112 52.037 -0.210 0.000 0.624 31 A CB -1.747 17.119 19.000 -0.224 0.000 0.822 31 A HN 0.538 nan 8.150 nan 0.000 0.444 32 T N -0.239 114.078 114.554 -0.394 0.000 2.684 32 T HA -0.203 3.988 4.350 -0.264 0.000 0.267 32 T C 2.077 176.490 174.700 -0.479 0.000 1.036 32 T CA 1.698 63.475 62.100 -0.539 0.000 1.148 32 T CB -0.312 68.289 68.868 -0.445 0.000 0.863 32 T HN 0.589 nan 8.240 nan 0.000 0.436 33 Q N 0.395 120.060 119.800 -0.225 0.000 2.029 33 Q HA -0.216 3.966 4.340 -0.264 0.000 0.209 33 Q C 2.698 178.641 176.000 -0.095 0.000 0.999 33 Q CA 1.860 57.608 55.803 -0.091 0.000 0.857 33 Q CB -0.405 28.310 28.738 -0.038 0.000 0.926 33 Q HN 0.579 nan 8.270 nan 0.000 0.415 34 A N -0.043 122.701 122.820 -0.127 0.000 1.908 34 A HA -0.169 3.993 4.320 -0.264 0.000 0.218 34 A C 2.301 179.814 177.584 -0.118 0.000 1.181 34 A CA 1.635 53.610 52.037 -0.103 0.000 0.627 34 A CB -0.805 18.129 19.000 -0.109 0.000 0.818 34 A HN 0.260 nan 8.150 nan 0.000 0.445 35 V N -0.865 118.918 119.914 -0.219 0.000 2.255 35 V HA -0.254 3.708 4.120 -0.264 0.000 0.247 35 V C 2.367 178.445 176.094 -0.027 0.000 1.051 35 V CA 2.154 64.326 62.300 -0.213 0.000 1.018 35 V CB -1.006 30.571 31.823 -0.409 0.000 0.641 35 V HN 0.547 nan 8.190 nan 0.000 0.445 36 F N 1.003 120.897 119.950 -0.094 0.000 2.171 36 F HA -0.172 4.196 4.527 -0.264 0.000 0.300 36 F C 2.594 178.362 175.800 -0.053 0.000 1.090 36 F CA 1.472 59.433 58.000 -0.065 0.000 1.293 36 F CB -1.337 37.642 39.000 -0.034 0.000 1.013 36 F HN 0.367 nan 8.300 nan 0.000 0.486 37 Q N 1.180 121.058 119.800 0.130 0.000 2.050 37 Q HA -0.201 3.981 4.340 -0.264 0.000 0.202 37 Q C 1.810 177.825 176.000 0.025 0.000 0.980 37 Q CA 1.989 57.826 55.803 0.057 0.000 0.840 37 Q CB -0.716 28.037 28.738 0.025 0.000 0.898 37 Q HN 0.254 nan 8.270 nan 0.000 0.424 38 K N 0.020 120.424 120.400 0.006 0.000 2.097 38 K HA -0.123 4.039 4.320 -0.264 0.000 0.206 38 K C 2.344 178.935 176.600 -0.015 0.000 1.049 38 K CA 1.330 57.607 56.287 -0.017 0.000 0.933 38 K CB -0.194 32.281 32.500 -0.041 0.000 0.717 38 K HN 0.284 nan 8.250 nan 0.000 0.442 39 R N 1.089 121.597 120.500 0.014 0.000 2.073 39 R HA -0.162 4.020 4.340 -0.264 0.000 0.229 39 R C 2.665 178.957 176.300 -0.013 0.000 1.120 39 R CA 1.706 57.809 56.100 0.004 0.000 0.967 39 R CB -0.187 30.144 30.300 0.051 0.000 0.862 39 R HN 0.239 nan 8.270 nan 0.000 0.436 40 Q N -0.098 119.700 119.800 -0.003 0.000 2.226 40 Q HA -0.011 4.171 4.340 -0.264 0.000 0.204 40 Q C 1.794 177.783 176.000 -0.019 0.000 0.975 40 Q CA 1.593 57.386 55.803 -0.017 0.000 0.866 40 Q CB -0.515 28.216 28.738 -0.011 0.000 0.915 40 Q HN 0.588 nan 8.270 nan 0.000 0.440 41 A N -0.849 121.961 122.820 -0.017 0.000 2.238 41 A HA 0.465 4.627 4.320 -0.264 0.000 0.208 41 A C 2.045 179.607 177.584 -0.037 0.000 1.177 41 A CA 1.106 53.129 52.037 -0.023 0.000 0.804 41 A CB -0.510 18.478 19.000 -0.019 0.000 0.823 41 A HN 1.747 nan 8.150 nan 0.000 0.482 42 G N -0.299 108.471 108.800 -0.049 0.000 2.176 42 G HA2 -0.252 3.549 3.960 -0.264 0.000 0.252 42 G HA3 -0.252 3.549 3.960 -0.264 0.000 0.252 42 G C -0.161 174.672 174.900 -0.112 0.000 1.024 42 G CA 0.374 45.426 45.100 -0.080 0.000 0.755 42 G HN 0.646 nan 8.290 nan 0.000 0.507 43 E N 0.123 120.271 120.200 -0.086 0.000 1.932 43 E HA 0.371 4.563 4.350 -0.264 0.000 0.259 43 E C 0.681 177.220 176.600 -0.102 0.000 1.099 43 E CA -0.356 55.993 56.400 -0.085 0.000 0.970 43 E CB 0.217 29.886 29.700 -0.052 0.000 1.143 43 E HN 0.421 nan 8.360 nan 0.000 0.441 44 L N 4.275 125.391 121.223 -0.178 0.000 2.399 44 L HA 0.167 4.349 4.340 -0.264 0.000 0.257 44 L C -0.148 176.706 176.870 -0.027 0.000 1.236 44 L CA -0.258 54.489 54.840 -0.156 0.000 1.144 44 L CB -0.774 41.081 42.059 -0.340 0.000 1.379 44 L HN 0.442 nan 8.230 nan 0.000 0.414 45 D N -1.903 118.489 120.400 -0.014 0.000 2.732 45 D HA 0.208 4.689 4.640 -0.264 0.000 0.292 45 D C 0.545 176.837 176.300 -0.013 0.000 1.135 45 D CA -0.730 53.279 54.000 0.016 0.000 1.071 45 D CB 0.813 41.619 40.800 0.009 0.000 1.457 45 D HN -0.085 nan 8.370 nan 0.000 0.547 46 E N -0.624 119.568 120.200 -0.014 0.000 2.204 46 E HA -0.100 4.092 4.350 -0.264 0.000 0.195 46 E C 1.822 178.383 176.600 -0.066 0.000 0.990 46 E CA 1.644 58.022 56.400 -0.038 0.000 0.821 46 E CB -0.199 29.484 29.700 -0.029 0.000 0.750 46 E HN 0.484 nan 8.360 nan 0.000 0.477 47 S N -0.282 115.381 115.700 -0.061 0.000 2.419 47 S HA -0.128 4.184 4.470 -0.264 0.000 0.233 47 S C 2.083 176.619 174.600 -0.107 0.000 1.016 47 S CA 0.917 59.070 58.200 -0.078 0.000 0.974 47 S CB -0.422 62.739 63.200 -0.064 0.000 0.786 47 S HN 0.084 nan 8.310 nan 0.000 0.492 48 V N 2.199 122.050 119.914 -0.105 0.000 2.358 48 V HA -0.071 3.891 4.120 -0.264 0.000 0.246 48 V C 2.472 178.458 176.094 -0.181 0.000 1.047 48 V CA 1.523 63.742 62.300 -0.136 0.000 1.035 48 V CB -0.842 30.916 31.823 -0.110 0.000 0.658 48 V HN 0.472 nan 8.190 nan 0.000 0.452 49 L N -0.001 121.122 121.223 -0.166 0.000 2.093 49 L HA -0.154 4.028 4.340 -0.264 0.000 0.208 49 L C 2.621 179.326 176.870 -0.275 0.000 1.085 49 L CA 1.643 56.346 54.840 -0.228 0.000 0.755 49 L CB -0.564 41.388 42.059 -0.178 0.000 0.904 49 L HN 0.389 nan 8.230 nan 0.000 0.435 50 E N 0.788 120.867 120.200 -0.202 0.000 2.047 50 E HA -0.210 3.982 4.350 -0.264 0.000 0.191 50 E C 2.070 178.551 176.600 -0.198 0.000 0.987 50 E CA 1.338 57.627 56.400 -0.185 0.000 0.799 50 E CB -0.141 29.483 29.700 -0.127 0.000 0.752 50 E HN 0.116 nan 8.360 nan 0.000 0.449 51 L N 0.817 121.921 121.223 -0.198 0.000 2.017 51 L HA -0.108 4.074 4.340 -0.264 0.000 0.208 51 L C 2.627 179.331 176.870 -0.277 0.000 1.073 51 L CA 2.382 57.093 54.840 -0.216 0.000 0.745 51 L CB -1.544 40.387 42.059 -0.214 0.000 0.894 51 L HN 0.480 nan 8.230 nan 0.000 0.432 52 T N -3.890 110.468 114.554 -0.326 0.000 2.904 52 T HA -0.139 4.053 4.350 -0.264 0.000 0.267 52 T C 2.081 176.563 174.700 -0.362 0.000 1.059 52 T CA 1.145 63.004 62.100 -0.401 0.000 1.137 52 T CB -0.674 67.925 68.868 -0.450 0.000 0.879 52 T HN 0.395 nan 8.240 nan 0.000 0.467 53 S N 1.977 117.450 115.700 -0.379 0.000 2.383 53 S HA -0.237 4.075 4.470 -0.264 0.000 0.229 53 S C 2.191 176.758 174.600 -0.054 0.000 1.030 53 S CA 1.100 59.107 58.200 -0.322 0.000 1.002 53 S CB -0.729 62.169 63.200 -0.503 0.000 0.829 53 S HN 0.663 nan 8.310 nan 0.000 0.467 54 Q N 0.394 120.124 119.800 -0.118 0.000 2.167 54 Q HA 0.115 4.297 4.340 -0.264 0.000 0.202 54 Q C 2.085 178.052 176.000 -0.056 0.000 0.970 54 Q CA 1.569 57.332 55.803 -0.067 0.000 0.855 54 Q CB -0.295 28.387 28.738 -0.094 0.000 0.911 54 Q HN 0.670 nan 8.270 nan 0.000 0.438 55 I N -0.417 120.072 120.570 -0.136 0.000 2.556 55 I HA -0.153 3.858 4.170 -0.264 0.000 0.251 55 I C 1.822 177.906 176.117 -0.055 0.000 1.105 55 I CA 0.476 61.702 61.300 -0.124 0.000 1.436 55 I CB 0.023 37.814 38.000 -0.347 0.000 1.139 55 I HN 0.099 nan 8.210 nan 0.000 0.438 56 L N 0.877 122.002 121.223 -0.164 0.000 2.265 56 L HA -0.091 4.091 4.340 -0.264 0.000 0.215 56 L C 2.576 179.416 176.870 -0.050 0.000 1.117 56 L CA 1.158 55.873 54.840 -0.209 0.000 0.782 56 L CB -0.966 40.762 42.059 -0.551 0.000 0.914 56 L HN 0.338 nan 8.230 nan 0.000 0.441 57 G N -0.133 108.679 108.800 0.019 0.000 2.446 57 G HA2 -0.267 3.535 3.960 -0.264 0.000 0.217 57 G HA3 -0.267 3.535 3.960 -0.264 0.000 0.217 57 G C 1.667 176.578 174.900 0.019 0.000 1.168 57 G CA 0.855 45.964 45.100 0.015 0.000 0.771 57 G HN 0.478 nan 8.290 nan 0.000 0.551 58 A N -0.616 122.234 122.820 0.050 0.000 2.081 58 A HA 0.233 4.395 4.320 -0.264 0.000 0.214 58 A C 1.367 178.998 177.584 0.078 0.000 1.158 58 A CA 0.818 52.890 52.037 0.059 0.000 0.724 58 A CB 0.103 19.146 19.000 0.071 0.000 0.826 58 A HN 0.309 nan 8.150 nan 0.000 0.463 59 N N -0.420 118.347 118.700 0.113 0.000 2.703 59 N HA 0.213 4.795 4.740 -0.264 0.000 0.283 59 N C -2.415 173.189 175.510 0.158 0.000 1.851 59 N CA -1.655 51.489 53.050 0.156 0.000 0.826 59 N CB 1.103 39.758 38.487 0.280 0.000 1.239 59 N HN 0.054 nan 8.380 nan 0.000 0.495 60 P HA 0.017 nan 4.420 nan 0.000 0.230 60 P C -0.025 177.517 177.300 0.403 0.000 1.158 60 P CA 0.778 64.039 63.100 0.267 0.000 0.769 60 P CB 0.528 32.381 31.700 0.254 0.000 0.807 61 D N -0.921 119.650 120.400 0.286 0.000 2.340 61 D HA 0.004 4.486 4.640 -0.264 0.000 0.220 61 D C 0.360 176.856 176.300 0.327 0.000 1.039 61 D CA -0.044 54.133 54.000 0.294 0.000 0.866 61 D CB -0.699 40.224 40.800 0.206 0.000 0.913 61 D HN 0.282 nan 8.370 nan 0.000 0.523 62 F N 1.433 121.457 119.950 0.124 0.000 2.679 62 F HA 0.183 4.551 4.527 -0.264 0.000 0.351 62 F C 1.607 177.458 175.800 0.084 0.000 1.279 62 F CA -0.936 57.109 58.000 0.075 0.000 1.227 62 F CB 0.438 39.440 39.000 0.003 0.000 1.623 62 F HN -0.078 nan 8.300 nan 0.000 0.666 63 A N 2.393 125.504 122.820 0.485 0.000 1.917 63 A HA -0.225 3.937 4.320 -0.264 0.000 0.219 63 A C 2.173 179.924 177.584 0.278 0.000 1.182 63 A CA 2.414 54.694 52.037 0.405 0.000 0.633 63 A CB -0.910 18.266 19.000 0.293 0.000 0.819 63 A HN 0.627 nan 8.150 nan 0.000 0.448 64 T N 0.482 115.208 114.554 0.286 0.000 2.803 64 T HA -0.104 4.088 4.350 -0.264 0.000 0.269 64 T C 1.695 176.358 174.700 -0.062 0.000 1.052 64 T CA 1.473 63.663 62.100 0.150 0.000 1.136 64 T CB -0.368 68.674 68.868 0.291 0.000 0.864 64 T HN 0.421 nan 8.240 nan 0.000 0.467 65 L N -1.290 119.718 121.223 -0.358 0.000 2.156 65 L HA 0.002 4.184 4.340 -0.264 0.000 0.208 65 L C 2.382 179.022 176.870 -0.384 0.000 1.095 65 L CA 1.125 55.648 54.840 -0.528 0.000 0.770 65 L CB -0.550 40.963 42.059 -0.909 0.000 0.914 65 L HN 0.376 nan 8.230 nan 0.000 0.439 66 W N 0.810 121.981 121.300 -0.216 0.000 2.338 66 W HA -0.184 4.318 4.660 -0.263 0.000 0.304 66 W C 2.513 178.876 176.519 -0.260 0.000 1.212 66 W CA 0.481 57.655 57.345 -0.286 0.000 1.264 66 W CB -0.404 28.932 29.460 -0.206 0.000 1.142 66 W HN 0.207 nan 8.180 nan 0.000 0.512 67 N N -0.107 118.633 118.700 0.066 0.000 2.120 67 N HA -0.162 4.420 4.740 -0.264 0.000 0.188 67 N C 1.494 176.973 175.510 -0.053 0.000 1.024 67 N CA 1.817 54.861 53.050 -0.011 0.000 0.852 67 N CB -1.229 37.271 38.487 0.022 0.000 1.003 67 N HN 0.152 nan 8.380 nan 0.000 0.424 68 C N 1.011 120.270 119.300 -0.068 0.000 2.429 68 C HA -0.005 4.297 4.460 -0.264 0.000 0.277 68 C C 2.634 177.574 174.990 -0.084 0.000 1.262 68 C CA 0.226 59.197 59.018 -0.078 0.000 1.733 68 C CB -0.902 26.772 27.740 -0.110 0.000 2.010 68 C HN 0.468 nan 8.230 nan 0.000 0.483 69 R N 0.567 121.000 120.500 -0.112 0.000 2.073 69 R HA -0.105 4.077 4.340 -0.264 0.000 0.234 69 R C 2.485 178.793 176.300 0.013 0.000 1.134 69 R CA 1.301 57.364 56.100 -0.062 0.000 0.952 69 R CB -0.335 29.918 30.300 -0.078 0.000 0.850 69 R HN 0.589 nan 8.270 nan 0.000 0.433 70 R N 0.774 121.233 120.500 -0.068 0.000 2.081 70 R HA -0.149 4.032 4.340 -0.264 0.000 0.235 70 R C 2.166 178.464 176.300 -0.005 0.000 1.131 70 R CA 1.546 57.507 56.100 -0.232 0.000 0.960 70 R CB -0.195 29.676 30.300 -0.715 0.000 0.856 70 R HN 0.396 nan 8.270 nan 0.000 0.436 71 E N 0.098 120.298 120.200 -0.001 0.000 2.077 71 E HA -0.164 4.028 4.350 -0.264 0.000 0.193 71 E C 2.063 178.723 176.600 0.099 0.000 0.989 71 E CA 1.337 57.771 56.400 0.057 0.000 0.800 71 E CB -0.012 29.698 29.700 0.016 0.000 0.746 71 E HN 0.096 nan 8.360 nan 0.000 0.452 72 V N 1.414 121.370 119.914 0.070 0.000 2.261 72 V HA -0.264 3.698 4.120 -0.264 0.000 0.246 72 V C 2.320 178.508 176.094 0.157 0.000 1.047 72 V CA 1.548 63.904 62.300 0.094 0.000 1.015 72 V CB -0.438 31.406 31.823 0.035 0.000 0.642 72 V HN 0.256 nan 8.190 nan 0.000 0.446 73 L N -0.616 120.709 121.223 0.171 0.000 2.012 73 L HA -0.262 3.919 4.340 -0.264 0.000 0.210 73 L C 2.721 179.724 176.870 0.221 0.000 1.073 73 L CA 1.742 56.710 54.840 0.213 0.000 0.748 73 L CB -0.706 41.545 42.059 0.321 0.000 0.891 73 L HN 0.384 nan 8.230 nan 0.000 0.431 74 Q N -0.870 119.097 119.800 0.278 0.000 2.045 74 Q HA -0.306 3.876 4.340 -0.264 0.000 0.206 74 Q C 2.185 178.285 176.000 0.166 0.000 0.991 74 Q CA 2.254 58.198 55.803 0.235 0.000 0.851 74 Q CB -0.350 28.548 28.738 0.266 0.000 0.911 74 Q HN 0.558 nan 8.270 nan 0.000 0.418 75 H N 0.408 119.530 119.070 0.088 0.000 2.357 75 H HA -0.043 4.355 4.556 -0.264 0.000 0.301 75 H C 1.866 177.221 175.328 0.045 0.000 1.082 75 H CA 1.354 57.436 56.048 0.056 0.000 1.342 75 H CB -0.096 29.691 29.762 0.042 0.000 1.389 75 H HN 0.105 nan 8.280 nan 0.000 0.511 76 L N 0.168 121.403 121.223 0.020 0.000 2.093 76 L HA -0.122 4.060 4.340 -0.264 0.000 0.208 76 L C 2.572 179.405 176.870 -0.061 0.000 1.085 76 L CA 1.613 56.430 54.840 -0.039 0.000 0.755 76 L CB -0.460 41.629 42.059 0.049 0.000 0.904 76 L HN 0.473 nan 8.230 nan 0.000 0.435 77 E N 0.161 120.351 120.200 -0.016 0.000 2.160 77 E HA -0.261 3.931 4.350 -0.264 0.000 0.195 77 E C 2.046 178.618 176.600 -0.047 0.000 0.991 77 E CA 1.930 58.320 56.400 -0.016 0.000 0.810 77 E CB 0.092 29.800 29.700 0.013 0.000 0.742 77 E HN 0.574 nan 8.360 nan 0.000 0.466 78 T N -1.436 113.067 114.554 -0.084 0.000 2.904 78 T HA -0.150 4.042 4.350 -0.264 0.000 0.267 78 T C 1.540 176.178 174.700 -0.104 0.000 1.059 78 T CA 1.241 63.288 62.100 -0.089 0.000 1.137 78 T CB -0.193 68.614 68.868 -0.101 0.000 0.879 78 T HN 0.437 nan 8.240 nan 0.000 0.467 79 E N -0.068 120.041 120.200 -0.152 0.000 2.548 79 E HA 0.284 4.476 4.350 -0.264 0.000 0.206 79 E C 0.196 176.753 176.600 -0.073 0.000 1.005 79 E CA -0.687 55.641 56.400 -0.120 0.000 0.951 79 E CB 0.397 29.995 29.700 -0.170 0.000 1.035 79 E HN 0.128 nan 8.360 nan 0.000 0.470 80 K N 1.264 121.629 120.400 -0.059 0.000 2.238 80 K HA 0.325 4.487 4.320 -0.264 0.000 0.239 80 K C 0.120 176.703 176.600 -0.028 0.000 0.987 80 K CA -0.625 55.642 56.287 -0.034 0.000 0.857 80 K CB 1.778 34.264 32.500 -0.023 0.000 1.154 80 K HN 0.187 nan 8.250 nan 0.000 0.439 81 S N 0.167 115.855 115.700 -0.020 0.000 2.600 81 S HA 0.186 4.498 4.470 -0.264 0.000 0.265 81 S C -1.792 172.797 174.600 -0.017 0.000 1.325 81 S CA -0.828 57.361 58.200 -0.018 0.000 1.002 81 S CB 0.742 63.934 63.200 -0.014 0.000 0.921 81 S HN 0.245 nan 8.310 nan 0.000 0.554 82 P HA 0.001 nan 4.420 nan 0.000 0.215 82 P C 1.840 179.130 177.300 -0.017 0.000 1.153 82 P CA 2.211 65.300 63.100 -0.018 0.000 0.853 82 P CB -0.396 31.293 31.700 -0.019 0.000 0.788 83 E N 0.580 120.771 120.200 -0.015 0.000 2.110 83 E HA -0.246 3.946 4.350 -0.264 0.000 0.193 83 E C 1.879 178.472 176.600 -0.011 0.000 0.988 83 E CA 1.509 57.901 56.400 -0.013 0.000 0.804 83 E CB -1.504 28.189 29.700 -0.012 0.000 0.745 83 E HN 0.460 nan 8.360 nan 0.000 0.458 84 E N 0.051 120.245 120.200 -0.010 0.000 2.106 84 E HA -0.080 4.112 4.350 -0.264 0.000 0.192 84 E C 2.505 179.102 176.600 -0.004 0.000 0.984 84 E CA 1.091 57.487 56.400 -0.007 0.000 0.806 84 E CB -0.037 29.658 29.700 -0.008 0.000 0.750 84 E HN 0.410 nan 8.360 nan 0.000 0.458 85 S N 0.331 116.027 115.700 -0.007 0.000 2.355 85 S HA -0.137 4.175 4.470 -0.264 0.000 0.222 85 S C 2.092 176.689 174.600 -0.004 0.000 1.031 85 S CA 0.899 59.097 58.200 -0.004 0.000 0.993 85 S CB -0.166 63.027 63.200 -0.010 0.000 0.859 85 S HN 0.387 nan 8.310 nan 0.000 0.453 86 A N 1.538 124.350 122.820 -0.012 0.000 1.917 86 A HA -0.065 4.097 4.320 -0.264 0.000 0.219 86 A C 2.327 179.907 177.584 -0.008 0.000 1.182 86 A CA 2.008 54.035 52.037 -0.016 0.000 0.633 86 A CB -1.152 17.836 19.000 -0.021 0.000 0.819 86 A HN 0.555 nan 8.150 nan 0.000 0.448 87 A N -0.892 121.926 122.820 -0.003 0.000 1.933 87 A HA -0.002 4.160 4.320 -0.264 0.000 0.218 87 A C 2.065 179.656 177.584 0.011 0.000 1.175 87 A CA 1.519 53.557 52.037 0.002 0.000 0.628 87 A CB -0.442 18.558 19.000 -0.000 0.000 0.814 87 A HN 0.406 nan 8.150 nan 0.000 0.444 88 L N -0.226 121.006 121.223 0.015 0.000 2.083 88 L HA -0.107 4.074 4.340 -0.264 0.000 0.209 88 L C 2.590 179.488 176.870 0.046 0.000 1.083 88 L CA 1.456 56.314 54.840 0.030 0.000 0.752 88 L CB -1.013 41.067 42.059 0.036 0.000 0.899 88 L HN 0.264 nan 8.230 nan 0.000 0.433 89 V N -0.196 119.738 119.914 0.033 0.000 2.307 89 V HA -0.268 3.694 4.120 -0.264 0.000 0.245 89 V C 2.498 178.612 176.094 0.034 0.000 1.045 89 V CA 1.463 63.782 62.300 0.032 0.000 1.024 89 V CB -0.367 31.453 31.823 -0.004 0.000 0.651 89 V HN 0.433 nan 8.190 nan 0.000 0.449 90 K N 0.203 120.614 120.400 0.020 0.000 2.097 90 K HA -0.097 4.065 4.320 -0.264 0.000 0.205 90 K C 2.273 178.901 176.600 0.046 0.000 1.050 90 K CA 1.364 57.664 56.287 0.021 0.000 0.938 90 K CB -0.378 32.127 32.500 0.008 0.000 0.718 90 K HN 0.469 nan 8.250 nan 0.000 0.442 91 A N 1.513 124.363 122.820 0.051 0.000 1.933 91 A HA -0.218 3.944 4.320 -0.264 0.000 0.218 91 A C 2.060 179.719 177.584 0.126 0.000 1.175 91 A CA 1.713 53.791 52.037 0.068 0.000 0.628 91 A CB -0.358 18.667 19.000 0.041 0.000 0.814 91 A HN 0.238 nan 8.150 nan 0.000 0.444 92 E N 0.067 120.350 120.200 0.138 0.000 2.106 92 E HA -0.096 4.096 4.350 -0.264 0.000 0.192 92 E C 1.827 178.563 176.600 0.226 0.000 0.984 92 E CA 1.024 57.563 56.400 0.231 0.000 0.806 92 E CB -0.344 29.489 29.700 0.222 0.000 0.750 92 E HN 0.618 nan 8.360 nan 0.000 0.458 93 L N -0.819 120.479 121.223 0.124 0.000 2.093 93 L HA -0.046 4.136 4.340 -0.264 0.000 0.208 93 L C 2.402 179.315 176.870 0.073 0.000 1.085 93 L CA 1.148 56.032 54.840 0.074 0.000 0.755 93 L CB -0.639 41.442 42.059 0.037 0.000 0.904 93 L HN 0.287 nan 8.230 nan 0.000 0.435 94 G N -0.295 108.563 108.800 0.098 0.000 2.404 94 G HA2 -0.321 3.481 3.960 -0.264 0.000 0.215 94 G HA3 -0.321 3.481 3.960 -0.264 0.000 0.215 94 G C 1.468 176.440 174.900 0.121 0.000 1.174 94 G CA 0.520 45.674 45.100 0.090 0.000 0.780 94 G HN 0.272 nan 8.290 nan 0.000 0.537 95 F N 1.364 121.336 119.950 0.037 0.000 2.095 95 F HA -0.015 4.355 4.527 -0.263 0.000 0.298 95 F C 2.448 178.283 175.800 0.058 0.000 1.104 95 F CA 1.216 59.246 58.000 0.049 0.000 1.232 95 F CB -0.422 38.621 39.000 0.071 0.000 0.987 95 F HN 0.051 nan 8.300 nan 0.000 0.475 96 L N 0.039 121.224 121.223 -0.063 0.000 2.012 96 L HA -0.247 3.935 4.340 -0.264 0.000 0.210 96 L C 2.571 179.272 176.870 -0.282 0.000 1.073 96 L CA 1.998 56.710 54.840 -0.214 0.000 0.748 96 L CB -0.783 41.212 42.059 -0.106 0.000 0.891 96 L HN 0.222 nan 8.230 nan 0.000 0.431 97 E N -0.249 119.858 120.200 -0.155 0.000 2.110 97 E HA -0.227 3.964 4.350 -0.264 0.000 0.193 97 E C 2.260 178.811 176.600 -0.081 0.000 0.988 97 E CA 1.493 57.839 56.400 -0.091 0.000 0.804 97 E CB 0.091 29.789 29.700 -0.003 0.000 0.745 97 E HN 0.537 nan 8.360 nan 0.000 0.458 98 S N -0.489 115.144 115.700 -0.111 0.000 2.402 98 S HA -0.136 4.176 4.470 -0.264 0.000 0.229 98 S C 2.245 176.747 174.600 -0.163 0.000 1.021 98 S CA 0.953 59.095 58.200 -0.097 0.000 0.974 98 S CB -0.534 62.636 63.200 -0.051 0.000 0.800 98 S HN 0.353 nan 8.310 nan 0.000 0.484 99 C N 1.508 120.620 119.300 -0.314 0.000 2.453 99 C HA 0.163 4.465 4.460 -0.264 0.000 0.277 99 C C 2.698 177.547 174.990 -0.236 0.000 1.262 99 C CA 0.555 59.390 59.018 -0.305 0.000 1.718 99 C CB -1.583 25.910 27.740 -0.412 0.000 2.031 99 C HN 0.596 nan 8.230 nan 0.000 0.480 100 L N 0.218 121.253 121.223 -0.314 0.000 2.083 100 L HA -0.171 4.011 4.340 -0.264 0.000 0.209 100 L C 2.840 179.709 176.870 -0.001 0.000 1.083 100 L CA 1.431 56.051 54.840 -0.366 0.000 0.752 100 L CB -0.661 40.963 42.059 -0.724 0.000 0.899 100 L HN 0.368 nan 8.230 nan 0.000 0.433 101 R N -0.664 119.897 120.500 0.102 0.000 2.105 101 R HA -0.134 4.048 4.340 -0.264 0.000 0.239 101 R C 2.202 178.535 176.300 0.055 0.000 1.135 101 R CA 1.253 57.427 56.100 0.124 0.000 0.967 101 R CB -0.316 30.007 30.300 0.038 0.000 0.861 101 R HN 0.217 nan 8.270 nan 0.000 0.442 102 V N 0.542 120.455 119.914 -0.001 0.000 2.446 102 V HA -0.072 3.890 4.120 -0.264 0.000 0.244 102 V C 0.648 176.737 176.094 -0.008 0.000 1.039 102 V CA 1.006 63.301 62.300 -0.008 0.000 1.045 102 V CB -0.249 31.558 31.823 -0.026 0.000 0.681 102 V HN 0.288 nan 8.190 nan 0.000 0.459 103 N N 0.306 118.982 118.700 -0.041 0.000 2.648 103 N HA 0.229 4.811 4.740 -0.264 0.000 0.261 103 N C -2.404 173.037 175.510 -0.115 0.000 1.138 103 N CA -1.591 51.428 53.050 -0.052 0.000 0.804 103 N CB 1.893 40.352 38.487 -0.046 0.000 1.237 103 N HN 0.092 nan 8.380 nan 0.000 0.532 104 P HA 0.109 nan 4.420 nan 0.000 0.249 104 P C -0.453 176.850 177.300 0.005 0.000 1.241 104 P CA 0.428 63.481 63.100 -0.078 0.000 0.781 104 P CB 0.156 31.917 31.700 0.101 0.000 1.088 105 K N -0.275 120.034 120.400 -0.152 0.000 3.202 105 K HA 0.295 4.456 4.320 -0.264 0.000 0.206 105 K C -0.220 176.051 176.600 -0.550 0.000 1.142 105 K CA -0.145 55.898 56.287 -0.407 0.000 0.979 105 K CB 0.834 33.217 32.500 -0.195 0.000 0.863 105 K HN -0.149 nan 8.250 nan 0.000 0.479 106 S N -0.084 115.341 115.700 -0.459 0.000 2.478 106 S HA 0.259 4.570 4.470 -0.264 0.000 0.312 106 S C 0.672 175.146 174.600 -0.211 0.000 1.094 106 S CA -0.608 57.433 58.200 -0.265 0.000 1.081 106 S CB 0.466 63.618 63.200 -0.080 0.000 1.007 106 S HN 0.320 nan 8.310 nan 0.000 0.475 107 Y N 3.629 123.943 120.300 0.023 0.000 2.165 107 Y HA -0.054 4.338 4.550 -0.264 0.000 0.286 107 Y C 2.541 178.485 175.900 0.073 0.000 1.155 107 Y CA 1.933 60.130 58.100 0.161 0.000 1.164 107 Y CB -0.793 37.780 38.460 0.188 0.000 0.978 107 Y HN 0.817 nan 8.280 nan 0.000 0.513 108 G N -1.183 107.709 108.800 0.154 0.000 2.418 108 G HA2 -0.240 3.562 3.960 -0.264 0.000 0.217 108 G HA3 -0.240 3.562 3.960 -0.264 0.000 0.217 108 G C 1.707 176.221 174.900 -0.643 0.000 1.158 108 G CA 1.673 46.696 45.100 -0.128 0.000 0.771 108 G HN 0.373 nan 8.290 nan 0.000 0.545 109 T N 0.017 114.255 114.554 -0.528 0.000 2.737 109 T HA -0.131 4.061 4.350 -0.264 0.000 0.265 109 T C 2.013 176.345 174.700 -0.614 0.000 1.038 109 T CA 1.185 62.820 62.100 -0.774 0.000 1.144 109 T CB -0.319 68.216 68.868 -0.555 0.000 0.866 109 T HN 0.524 nan 8.240 nan 0.000 0.434 110 W N 0.994 122.084 121.300 -0.350 0.000 2.358 110 W HA -0.076 4.427 4.660 -0.262 0.000 0.303 110 W C 2.549 178.960 176.519 -0.180 0.000 1.208 110 W CA 0.929 58.095 57.345 -0.299 0.000 1.274 110 W CB -0.433 28.911 29.460 -0.194 0.000 1.138 110 W HN 0.419 nan 8.180 nan 0.000 0.515 111 H N -1.294 117.794 119.070 0.030 0.000 2.357 111 H HA -0.211 4.187 4.556 -0.264 0.000 0.301 111 H C 2.058 177.378 175.328 -0.014 0.000 1.082 111 H CA 2.135 58.191 56.048 0.014 0.000 1.342 111 H CB -0.243 29.534 29.762 0.024 0.000 1.389 111 H HN 0.187 nan 8.280 nan 0.000 0.511 112 H N 0.872 119.705 119.070 -0.396 0.000 2.353 112 H HA -0.083 4.315 4.556 -0.264 0.000 0.300 112 H C 2.716 177.964 175.328 -0.134 0.000 1.090 112 H CA 1.959 57.784 56.048 -0.373 0.000 1.327 112 H CB -0.124 29.225 29.762 -0.690 0.000 1.383 112 H HN 0.209 nan 8.280 nan 0.000 0.508 113 R N -0.679 119.704 120.500 -0.194 0.000 2.073 113 R HA -0.153 4.029 4.340 -0.264 0.000 0.234 113 R C 2.691 179.025 176.300 0.056 0.000 1.134 113 R CA 1.475 57.503 56.100 -0.120 0.000 0.952 113 R CB -0.956 29.191 30.300 -0.255 0.000 0.850 113 R HN 0.493 nan 8.270 nan 0.000 0.433 114 C N -0.123 119.206 119.300 0.048 0.000 2.413 114 C HA -0.158 4.144 4.460 -0.264 0.000 0.276 114 C C 2.411 177.397 174.990 -0.007 0.000 1.236 114 C CA 1.007 60.002 59.018 -0.037 0.000 1.735 114 C CB -1.424 26.110 27.740 -0.343 0.000 2.031 114 C HN 0.801 nan 8.230 nan 0.000 0.474 115 W N 0.847 121.956 121.300 -0.318 0.000 2.335 115 W HA -0.129 4.372 4.660 -0.264 0.000 0.311 115 W C 2.181 178.613 176.519 -0.144 0.000 1.213 115 W CA 1.910 59.101 57.345 -0.257 0.000 1.274 115 W CB -0.663 28.580 29.460 -0.362 0.000 1.148 115 W HN 0.334 nan 8.180 nan 0.000 0.498 116 L N 0.299 121.527 121.223 0.009 0.000 2.005 116 L HA -0.188 3.994 4.340 -0.264 0.000 0.207 116 L C 2.409 179.196 176.870 -0.138 0.000 1.072 116 L CA 1.784 56.547 54.840 -0.128 0.000 0.744 116 L CB -1.249 40.779 42.059 -0.053 0.000 0.895 116 L HN 0.012 nan 8.230 nan 0.000 0.433 117 L N -0.956 120.281 121.223 0.024 0.000 2.083 117 L HA -0.177 4.005 4.340 -0.264 0.000 0.209 117 L C 2.470 179.417 176.870 0.128 0.000 1.083 117 L CA 1.673 56.557 54.840 0.073 0.000 0.752 117 L CB -1.287 40.966 42.059 0.324 0.000 0.899 117 L HN 0.338 nan 8.230 nan 0.000 0.433 118 S N -0.629 115.182 115.700 0.185 0.000 2.447 118 S HA -0.110 4.202 4.470 -0.264 0.000 0.233 118 S C 1.957 176.533 174.600 -0.039 0.000 1.006 118 S CA 0.826 59.128 58.200 0.170 0.000 0.957 118 S CB -0.082 63.208 63.200 0.151 0.000 0.773 118 S HN 0.420 nan 8.310 nan 0.000 0.507 119 R N -0.013 120.355 120.500 -0.220 0.000 2.153 119 R HA 0.119 4.301 4.340 -0.264 0.000 0.218 119 R C -0.356 175.845 176.300 -0.165 0.000 1.072 119 R CA 0.296 56.233 56.100 -0.272 0.000 0.990 119 R CB -0.123 29.884 30.300 -0.488 0.000 0.889 119 R HN 0.202 nan 8.270 nan 0.000 0.452 120 L N 2.377 123.514 121.223 -0.142 0.000 2.397 120 L HA 0.221 4.403 4.340 -0.264 0.000 0.271 120 L C -2.113 174.698 176.870 -0.098 0.000 1.148 120 L CA -1.976 52.786 54.840 -0.131 0.000 0.825 120 L CB 0.476 42.433 42.059 -0.169 0.000 1.117 120 L HN -0.020 nan 8.230 nan 0.000 0.456 121 P HA 0.506 nan 4.420 nan 0.000 0.301 121 P C -1.197 176.056 177.300 -0.078 0.000 1.420 121 P CA -0.322 62.738 63.100 -0.068 0.000 1.006 121 P CB 1.551 33.226 31.700 -0.043 0.000 0.982 122 E N 4.186 124.327 120.200 -0.098 0.000 2.199 122 E HA 0.601 4.793 4.350 -0.264 0.000 0.265 122 E C -2.558 173.903 176.600 -0.232 0.000 0.882 122 E CA -1.898 54.427 56.400 -0.127 0.000 0.759 122 E CB 0.679 30.329 29.700 -0.084 0.000 1.148 122 E HN 0.401 nan 8.360 nan 0.000 0.412 123 P HA 0.200 nan 4.420 nan 0.000 0.274 123 P C -0.681 176.212 177.300 -0.678 0.000 1.231 123 P CA -0.609 62.090 63.100 -0.669 0.000 0.790 123 P CB 0.772 31.724 31.700 -1.247 0.000 0.951 124 N N 1.333 119.743 118.700 -0.483 0.000 2.719 124 N HA 0.046 4.628 4.740 -0.264 0.000 0.243 124 N C 0.538 175.910 175.510 -0.229 0.000 1.104 124 N CA -0.269 52.614 53.050 -0.279 0.000 0.981 124 N CB -0.379 38.025 38.487 -0.139 0.000 1.290 124 N HN 0.436 nan 8.380 nan 0.000 0.513 125 W N 2.418 123.700 121.300 -0.030 0.000 2.402 125 W HA -0.028 4.474 4.660 -0.263 0.000 0.286 125 W C 2.163 178.658 176.519 -0.041 0.000 1.221 125 W CA 0.528 57.843 57.345 -0.051 0.000 1.257 125 W CB -0.010 29.391 29.460 -0.098 0.000 1.120 125 W HN 0.594 nan 8.180 nan 0.000 0.551 126 A N 0.747 123.669 122.820 0.170 0.000 1.940 126 A HA -0.240 3.922 4.320 -0.264 0.000 0.219 126 A C 2.014 179.644 177.584 0.077 0.000 1.176 126 A CA 1.853 53.945 52.037 0.092 0.000 0.631 126 A CB -0.799 18.233 19.000 0.053 0.000 0.814 126 A HN 0.333 nan 8.150 nan 0.000 0.446 127 R N -0.618 119.925 120.500 0.071 0.000 2.090 127 R HA -0.113 4.069 4.340 -0.264 0.000 0.228 127 R C 1.743 178.118 176.300 0.124 0.000 1.110 127 R CA 1.375 57.517 56.100 0.069 0.000 0.973 127 R CB -0.170 30.150 30.300 0.034 0.000 0.869 127 R HN 0.460 nan 8.270 nan 0.000 0.440 128 E N 0.940 121.249 120.200 0.183 0.000 2.110 128 E HA -0.177 4.015 4.350 -0.264 0.000 0.193 128 E C 2.112 178.861 176.600 0.249 0.000 0.988 128 E CA 0.854 57.436 56.400 0.304 0.000 0.804 128 E CB -0.223 29.740 29.700 0.438 0.000 0.745 128 E HN 0.398 nan 8.360 nan 0.000 0.458 129 L N 0.751 122.056 121.223 0.137 0.000 2.083 129 L HA -0.203 3.978 4.340 -0.264 0.000 0.209 129 L C 2.553 179.432 176.870 0.015 0.000 1.083 129 L CA 1.182 56.037 54.840 0.025 0.000 0.752 129 L CB -0.247 41.787 42.059 -0.042 0.000 0.899 129 L HN 0.089 nan 8.230 nan 0.000 0.433 130 E N 0.747 120.979 120.200 0.053 0.000 2.072 130 E HA -0.240 3.952 4.350 -0.264 0.000 0.191 130 E C 2.125 178.782 176.600 0.095 0.000 0.985 130 E CA 1.134 57.565 56.400 0.052 0.000 0.801 130 E CB -0.312 29.417 29.700 0.048 0.000 0.750 130 E HN 0.376 nan 8.360 nan 0.000 0.452 131 L N -0.221 121.097 121.223 0.158 0.000 2.043 131 L HA -0.259 3.923 4.340 -0.264 0.000 0.212 131 L C 2.248 179.322 176.870 0.339 0.000 1.075 131 L CA 1.872 56.864 54.840 0.252 0.000 0.752 131 L CB -0.409 41.833 42.059 0.305 0.000 0.891 131 L HN 0.312 nan 8.230 nan 0.000 0.432 132 C N -0.188 119.278 119.300 0.276 0.000 2.413 132 C HA -0.194 4.108 4.460 -0.264 0.000 0.277 132 C C 3.093 178.145 174.990 0.103 0.000 1.228 132 C CA 0.829 59.967 59.018 0.200 0.000 1.731 132 C CB -1.504 26.271 27.740 0.059 0.000 2.042 132 C HN 0.754 nan 8.230 nan 0.000 0.468 133 A N 0.328 123.182 122.820 0.056 0.000 1.940 133 A HA -0.197 3.965 4.320 -0.264 0.000 0.219 133 A C 2.233 179.866 177.584 0.081 0.000 1.176 133 A CA 1.515 53.616 52.037 0.106 0.000 0.631 133 A CB -0.529 18.541 19.000 0.117 0.000 0.814 133 A HN 0.686 nan 8.150 nan 0.000 0.446 134 R N -1.743 118.787 120.500 0.050 0.000 2.070 134 R HA -0.104 4.078 4.340 -0.264 0.000 0.233 134 R C 1.905 178.144 176.300 -0.101 0.000 1.137 134 R CA 1.745 57.811 56.100 -0.056 0.000 0.945 134 R CB -0.543 29.673 30.300 -0.140 0.000 0.845 134 R HN 0.572 nan 8.270 nan 0.000 0.430 135 F N 0.905 120.871 119.950 0.026 0.000 2.234 135 F HA -0.108 4.261 4.527 -0.264 0.000 0.299 135 F C 2.175 177.958 175.800 -0.028 0.000 1.087 135 F CA 0.967 58.983 58.000 0.027 0.000 1.340 135 F CB -0.117 38.949 39.000 0.110 0.000 1.031 135 F HN -0.046 nan 8.300 nan 0.000 0.500 136 L N -0.585 120.681 121.223 0.071 0.000 2.291 136 L HA -0.131 4.051 4.340 -0.264 0.000 0.214 136 L C 2.173 179.039 176.870 -0.006 0.000 1.120 136 L CA 0.956 55.760 54.840 -0.061 0.000 0.799 136 L CB -0.511 41.397 42.059 -0.252 0.000 0.925 136 L HN 0.156 nan 8.230 nan 0.000 0.446 137 E N 0.327 120.531 120.200 0.006 0.000 2.106 137 E HA -0.196 3.996 4.350 -0.264 0.000 0.192 137 E C 2.287 178.886 176.600 -0.001 0.000 0.984 137 E CA 1.144 57.542 56.400 -0.002 0.000 0.806 137 E CB -0.014 29.677 29.700 -0.015 0.000 0.750 137 E HN 0.507 nan 8.360 nan 0.000 0.458 138 A N 1.013 123.830 122.820 -0.004 0.000 1.872 138 A HA -0.106 4.056 4.320 -0.264 0.000 0.214 138 A C 0.994 178.606 177.584 0.046 0.000 1.187 138 A CA 1.093 53.135 52.037 0.008 0.000 0.614 138 A CB 0.263 19.258 19.000 -0.008 0.000 0.826 138 A HN 0.132 nan 8.150 nan 0.000 0.442 139 D N -1.646 118.797 120.400 0.071 0.000 2.386 139 D HA 0.203 4.685 4.640 -0.264 0.000 0.247 139 D C 0.115 176.470 176.300 0.092 0.000 1.336 139 D CA -0.388 53.662 54.000 0.083 0.000 0.976 139 D CB 0.976 41.832 40.800 0.093 0.000 1.257 139 D HN 0.291 nan 8.370 nan 0.000 0.570 140 E N 2.131 122.402 120.200 0.118 0.000 2.418 140 E HA -0.057 4.135 4.350 -0.264 0.000 0.197 140 E C 0.755 177.595 176.600 0.400 0.000 1.026 140 E CA 0.518 57.037 56.400 0.198 0.000 0.862 140 E CB 0.370 30.175 29.700 0.175 0.000 0.799 140 E HN 0.201 nan 8.360 nan 0.000 0.518 141 R N 0.640 121.312 120.500 0.287 0.000 2.393 141 R HA 0.086 4.268 4.340 -0.264 0.000 0.244 141 R C 0.227 176.698 176.300 0.284 0.000 0.920 141 R CA -0.138 56.148 56.100 0.310 0.000 1.076 141 R CB -0.575 29.840 30.300 0.192 0.000 1.119 141 R HN 0.007 nan 8.270 nan 0.000 0.524 142 N N 2.118 120.934 118.700 0.194 0.000 2.400 142 N HA -0.084 4.498 4.740 -0.264 0.000 0.267 142 N C 0.845 176.380 175.510 0.041 0.000 1.208 142 N CA -0.159 52.906 53.050 0.025 0.000 0.951 142 N CB 0.164 38.633 38.487 -0.029 0.000 1.227 142 N HN 0.090 nan 8.380 nan 0.000 0.488 143 F N 3.159 123.130 119.950 0.035 0.000 2.293 143 F HA -0.005 4.364 4.527 -0.263 0.000 0.300 143 F C 1.813 177.481 175.800 -0.220 0.000 1.086 143 F CA 0.848 58.827 58.000 -0.034 0.000 1.375 143 F CB -0.547 38.358 39.000 -0.160 0.000 1.045 143 F HN 0.450 nan 8.300 nan 0.000 0.516 144 H N -0.190 118.437 119.070 -0.740 0.000 2.319 144 H HA -0.211 4.187 4.556 -0.263 0.000 0.299 144 H C 2.505 177.181 175.328 -1.087 0.000 1.092 144 H CA 1.946 57.447 56.048 -0.912 0.000 1.302 144 H CB -0.926 28.063 29.762 -1.290 0.000 1.373 144 H HN 0.545 nan 8.280 nan 0.000 0.497 145 C N 0.322 119.133 119.300 -0.815 0.000 2.440 145 C HA -0.134 4.167 4.460 -0.264 0.000 0.278 145 C C 2.638 177.430 174.990 -0.331 0.000 1.295 145 C CA 0.226 58.802 59.018 -0.738 0.000 1.738 145 C CB -1.699 25.793 27.740 -0.413 0.000 1.987 145 C HN 0.589 nan 8.230 nan 0.000 0.492 146 W N 1.019 122.203 121.300 -0.193 0.000 2.381 146 W HA -0.055 4.450 4.660 -0.260 0.000 0.301 146 W C 2.258 178.676 176.519 -0.169 0.000 1.205 146 W CA 1.165 58.420 57.345 -0.149 0.000 1.285 146 W CB -0.418 28.969 29.460 -0.122 0.000 1.133 146 W HN 0.290 nan 8.180 nan 0.000 0.521 147 D N -0.907 119.547 120.400 0.090 0.000 2.104 147 D HA -0.259 4.223 4.640 -0.264 0.000 0.194 147 D C 1.696 178.047 176.300 0.085 0.000 0.994 147 D CA 1.451 55.485 54.000 0.056 0.000 0.830 147 D CB -0.896 39.932 40.800 0.046 0.000 0.959 147 D HN 0.166 nan 8.370 nan 0.000 0.452 148 Y N 1.479 121.709 120.300 -0.117 0.000 2.224 148 Y HA -0.132 4.260 4.550 -0.264 0.000 0.289 148 Y C 2.412 178.384 175.900 0.120 0.000 1.146 148 Y CA 1.464 59.584 58.100 0.033 0.000 1.182 148 Y CB -0.084 38.346 38.460 -0.050 0.000 0.983 148 Y HN -0.181 nan 8.280 nan 0.000 0.524 149 R N 0.121 120.625 120.500 0.006 0.000 2.081 149 R HA -0.162 4.020 4.340 -0.264 0.000 0.235 149 R C 2.374 178.624 176.300 -0.084 0.000 1.131 149 R CA 1.584 57.640 56.100 -0.073 0.000 0.960 149 R CB -0.154 30.111 30.300 -0.059 0.000 0.856 149 R HN 0.316 nan 8.270 nan 0.000 0.436 150 R N -0.595 119.886 120.500 -0.032 0.000 2.096 150 R HA -0.161 4.021 4.340 -0.264 0.000 0.235 150 R C 2.183 178.459 176.300 -0.041 0.000 1.127 150 R CA 1.638 57.730 56.100 -0.014 0.000 0.968 150 R CB -0.452 29.849 30.300 0.001 0.000 0.861 150 R HN 0.242 nan 8.270 nan 0.000 0.440 151 F N 1.218 121.064 119.950 -0.173 0.000 2.075 151 F HA -0.215 4.153 4.527 -0.264 0.000 0.297 151 F C 1.980 177.533 175.800 -0.413 0.000 1.113 151 F CA 1.379 59.240 58.000 -0.231 0.000 1.218 151 F CB -0.450 38.447 39.000 -0.171 0.000 0.984 151 F HN -0.288 nan 8.300 nan 0.000 0.472 152 V N 0.885 120.386 119.914 -0.690 0.000 2.295 152 V HA -0.293 3.669 4.120 -0.264 0.000 0.246 152 V C 2.831 178.495 176.094 -0.717 0.000 1.049 152 V CA 1.831 63.611 62.300 -0.868 0.000 1.024 152 V CB -1.680 29.872 31.823 -0.451 0.000 0.648 152 V HN 0.528 nan 8.190 nan 0.000 0.447 153 A N 0.003 122.579 122.820 -0.407 0.000 1.908 153 A HA -0.165 3.996 4.320 -0.264 0.000 0.218 153 A C 2.423 179.811 177.584 -0.326 0.000 1.181 153 A CA 2.292 54.162 52.037 -0.278 0.000 0.627 153 A CB -0.787 18.153 19.000 -0.100 0.000 0.818 153 A HN 0.581 nan 8.150 nan 0.000 0.445 154 A N -1.395 121.213 122.820 -0.354 0.000 1.855 154 A HA -0.157 4.005 4.320 -0.264 0.000 0.215 154 A C 2.101 179.402 177.584 -0.471 0.000 1.191 154 A CA 1.907 53.750 52.037 -0.322 0.000 0.613 154 A CB -0.562 18.293 19.000 -0.241 0.000 0.829 154 A HN 0.429 nan 8.150 nan 0.000 0.442 155 Q N -0.248 119.067 119.800 -0.809 0.000 2.077 155 Q HA -0.104 4.078 4.340 -0.264 0.000 0.206 155 Q C 2.068 177.562 176.000 -0.842 0.000 0.989 155 Q CA 2.063 57.259 55.803 -1.012 0.000 0.853 155 Q CB -0.769 26.753 28.738 -2.026 0.000 0.907 155 Q HN 0.651 nan 8.270 nan 0.000 0.418 156 A N -0.875 121.426 122.820 -0.865 0.000 2.251 156 A HA 0.502 4.664 4.320 -0.264 0.000 0.209 156 A C 0.823 178.265 177.584 -0.236 0.000 1.187 156 A CA 0.667 52.426 52.037 -0.463 0.000 0.823 156 A CB -0.355 18.447 19.000 -0.331 0.000 0.846 156 A HN 0.400 nan 8.150 nan 0.000 0.486 157 A N -0.796 121.873 122.820 -0.251 0.000 2.560 157 A HA -0.094 4.068 4.320 -0.264 0.000 0.299 157 A C 0.330 177.845 177.584 -0.115 0.000 1.484 157 A CA 0.678 52.622 52.037 -0.155 0.000 0.749 157 A CB -2.565 16.370 19.000 -0.109 0.000 1.072 157 A HN 0.879 nan 8.150 nan 0.000 0.426 158 V N 0.141 119.978 119.914 -0.128 0.000 2.637 158 V HA 0.443 4.405 4.120 -0.264 0.000 0.296 158 V C 1.184 177.238 176.094 -0.067 0.000 1.046 158 V CA 0.124 62.372 62.300 -0.086 0.000 1.066 158 V CB 1.029 32.800 31.823 -0.087 0.000 0.968 158 V HN 1.466 nan 8.190 nan 0.000 0.483 159 A N 6.743 129.532 122.820 -0.053 0.000 2.371 159 A HA 0.527 4.689 4.320 -0.264 0.000 0.257 159 A C -1.104 176.449 177.584 -0.051 0.000 1.089 159 A CA -1.242 50.765 52.037 -0.050 0.000 0.794 159 A CB 0.103 19.075 19.000 -0.046 0.000 1.029 159 A HN 0.713 nan 8.150 nan 0.000 0.488 160 P HA -0.247 nan 4.420 nan 0.000 0.217 160 P C 1.577 178.829 177.300 -0.080 0.000 1.151 160 P CA 2.460 65.514 63.100 -0.077 0.000 0.849 160 P CB 0.106 31.760 31.700 -0.077 0.000 0.787 161 A N -0.198 122.584 122.820 -0.064 0.000 1.933 161 A HA -0.207 3.955 4.320 -0.264 0.000 0.218 161 A C 2.191 179.757 177.584 -0.030 0.000 1.175 161 A CA 1.451 53.459 52.037 -0.049 0.000 0.628 161 A CB -0.876 18.098 19.000 -0.044 0.000 0.814 161 A HN 0.112 nan 8.150 nan 0.000 0.444 162 E N 0.022 120.207 120.200 -0.024 0.000 2.047 162 E HA -0.150 4.042 4.350 -0.264 0.000 0.191 162 E C 1.899 178.516 176.600 0.028 0.000 0.987 162 E CA 1.050 57.451 56.400 0.000 0.000 0.799 162 E CB -0.320 29.374 29.700 -0.011 0.000 0.752 162 E HN 0.576 nan 8.360 nan 0.000 0.449 163 E N 0.847 121.044 120.200 -0.005 0.000 2.110 163 E HA -0.141 4.051 4.350 -0.264 0.000 0.193 163 E C 2.244 178.816 176.600 -0.046 0.000 0.988 163 E CA 0.310 56.714 56.400 0.006 0.000 0.804 163 E CB -0.314 29.331 29.700 -0.092 0.000 0.745 163 E HN 0.123 nan 8.360 nan 0.000 0.458 164 L N 0.909 122.071 121.223 -0.102 0.000 2.017 164 L HA -0.140 4.042 4.340 -0.264 0.000 0.208 164 L C 2.261 179.110 176.870 -0.035 0.000 1.073 164 L CA 1.936 56.717 54.840 -0.099 0.000 0.745 164 L CB -0.632 41.383 42.059 -0.073 0.000 0.894 164 L HN 0.061 nan 8.230 nan 0.000 0.432 165 A N -1.169 121.657 122.820 0.010 0.000 1.908 165 A HA -0.287 3.874 4.320 -0.264 0.000 0.218 165 A C 2.256 179.883 177.584 0.072 0.000 1.181 165 A CA 1.852 53.905 52.037 0.028 0.000 0.627 165 A CB -1.146 17.877 19.000 0.038 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.445 166 F N 2.123 122.063 119.950 -0.016 0.000 2.095 166 F HA -0.221 4.149 4.527 -0.262 0.000 0.298 166 F C 2.733 178.551 175.800 0.030 0.000 1.104 166 F CA 2.478 60.494 58.000 0.025 0.000 1.232 166 F CB -0.768 38.281 39.000 0.081 0.000 0.987 166 F HN 0.356 nan 8.300 nan 0.000 0.475 167 T N -2.537 111.992 114.554 -0.042 0.000 2.833 167 T HA -0.212 3.980 4.350 -0.264 0.000 0.269 167 T C 1.749 176.267 174.700 -0.303 0.000 1.054 167 T CA 1.456 63.442 62.100 -0.190 0.000 1.135 167 T CB -0.787 67.974 68.868 -0.179 0.000 0.869 167 T HN 0.363 nan 8.240 nan 0.000 0.466 168 D N 2.282 122.546 120.400 -0.228 0.000 2.092 168 D HA -0.157 4.325 4.640 -0.264 0.000 0.193 168 D C 2.486 178.654 176.300 -0.221 0.000 0.994 168 D CA 2.100 55.965 54.000 -0.225 0.000 0.828 168 D CB -0.497 40.225 40.800 -0.131 0.000 0.963 168 D HN 0.572 nan 8.370 nan 0.000 0.450 169 S N -0.526 115.061 115.700 -0.189 0.000 2.383 169 S HA -0.176 4.136 4.470 -0.264 0.000 0.229 169 S C 2.101 176.572 174.600 -0.216 0.000 1.030 169 S CA 0.870 58.969 58.200 -0.169 0.000 1.002 169 S CB -0.665 62.458 63.200 -0.129 0.000 0.829 169 S HN 0.229 nan 8.310 nan 0.000 0.467 170 L N 1.280 122.313 121.223 -0.316 0.000 2.046 170 L HA 0.164 4.346 4.340 -0.264 0.000 0.208 170 L C 2.455 179.182 176.870 -0.238 0.000 1.077 170 L CA 1.369 56.038 54.840 -0.285 0.000 0.747 170 L CB -0.724 41.136 42.059 -0.332 0.000 0.896 170 L HN 0.355 nan 8.230 nan 0.000 0.432 171 I N -1.212 119.161 120.570 -0.329 0.000 2.439 171 I HA -0.252 3.760 4.170 -0.264 0.000 0.251 171 I C 2.329 178.313 176.117 -0.222 0.000 1.139 171 I CA 1.577 62.646 61.300 -0.385 0.000 1.438 171 I CB -0.398 37.167 38.000 -0.725 0.000 1.085 171 I HN 0.422 nan 8.210 nan 0.000 0.427 172 T N -1.103 113.342 114.554 -0.181 0.000 2.978 172 T HA -0.100 4.092 4.350 -0.264 0.000 0.262 172 T C 1.977 176.632 174.700 -0.076 0.000 1.063 172 T CA 0.431 62.466 62.100 -0.109 0.000 1.140 172 T CB -0.311 68.500 68.868 -0.095 0.000 0.886 172 T HN 0.405 nan 8.240 nan 0.000 0.470 173 R N 2.743 123.192 120.500 -0.084 0.000 2.148 173 R HA 0.049 4.231 4.340 -0.264 0.000 0.223 173 R C 0.274 176.551 176.300 -0.037 0.000 1.088 173 R CA 1.140 57.206 56.100 -0.056 0.000 0.985 173 R CB -0.493 29.770 30.300 -0.062 0.000 0.880 173 R HN 0.641 nan 8.270 nan 0.000 0.451 174 N N -2.523 116.152 118.700 -0.041 0.000 3.356 174 N HA 0.145 4.727 4.740 -0.264 0.000 0.246 174 N C -0.453 175.053 175.510 -0.008 0.000 1.480 174 N CA -0.186 52.856 53.050 -0.014 0.000 0.877 174 N CB -0.069 38.416 38.487 -0.002 0.000 1.431 174 N HN -0.119 nan 8.380 nan 0.000 0.500 175 F N -0.746 119.217 119.950 0.022 0.000 2.137 175 F HA 0.657 5.026 4.527 -0.264 0.000 0.238 175 F C 1.585 177.419 175.800 0.057 0.000 0.875 175 F CA -0.182 57.845 58.000 0.045 0.000 1.146 175 F CB -1.097 37.942 39.000 0.065 0.000 1.988 175 F HN 0.872 nan 8.300 nan 0.000 0.595 176 S N -0.293 115.460 115.700 0.089 0.000 3.706 176 S HA -0.208 4.103 4.470 -0.264 0.000 0.363 176 S C 0.210 174.884 174.600 0.123 0.000 0.999 176 S CA 0.900 59.168 58.200 0.113 0.000 1.143 176 S CB -2.165 61.097 63.200 0.104 0.000 0.902 176 S HN 0.714 nan 8.310 nan 0.000 0.476 177 N N -1.003 117.775 118.700 0.131 0.000 2.280 177 N HA 0.164 4.746 4.740 -0.264 0.000 0.192 177 N C 1.195 176.786 175.510 0.134 0.000 1.109 177 N CA -0.128 52.956 53.050 0.056 0.000 0.855 177 N CB 0.021 38.495 38.487 -0.021 0.000 0.974 177 N HN 0.526 nan 8.380 nan 0.000 0.482 178 Y N 1.591 121.963 120.300 0.119 0.000 2.165 178 Y HA -0.202 4.184 4.550 -0.273 0.000 0.286 178 Y C 2.300 178.206 175.900 0.011 0.000 1.155 178 Y CA 1.452 59.618 58.100 0.110 0.000 1.164 178 Y CB 0.029 38.503 38.460 0.023 0.000 0.978 178 Y HN 0.028 nan 8.280 nan 0.000 0.513 179 S N -0.815 114.935 115.700 0.083 0.000 2.402 179 S HA -0.177 4.135 4.470 -0.264 0.000 0.229 179 S C 2.162 176.433 174.600 -0.549 0.000 1.021 179 S CA 1.280 59.333 58.200 -0.245 0.000 0.974 179 S CB -0.524 62.501 63.200 -0.293 0.000 0.800 179 S HN 0.669 nan 8.310 nan 0.000 0.484 180 S N 0.196 115.661 115.700 -0.392 0.000 2.395 180 S HA -0.027 4.285 4.470 -0.264 0.000 0.225 180 S C 1.522 175.886 174.600 -0.394 0.000 1.027 180 S CA 0.269 58.210 58.200 -0.431 0.000 0.965 180 S CB -0.839 62.189 63.200 -0.286 0.000 0.812 180 S HN 0.683 nan 8.310 nan 0.000 0.482 181 W N 1.628 122.718 121.300 -0.349 0.000 2.358 181 W HA -0.044 4.471 4.660 -0.242 0.000 0.303 181 W C 2.710 179.013 176.519 -0.361 0.000 1.208 181 W CA 1.085 58.123 57.345 -0.513 0.000 1.274 181 W CB -0.588 28.494 29.460 -0.630 0.000 1.138 181 W HN 0.536 nan 8.180 nan 0.000 0.515 182 H N -1.561 117.406 119.070 -0.171 0.000 2.352 182 H HA -0.314 4.083 4.556 -0.266 0.000 0.299 182 H C 2.134 177.413 175.328 -0.082 0.000 1.097 182 H CA 2.307 58.255 56.048 -0.167 0.000 1.311 182 H CB -0.830 28.824 29.762 -0.181 0.000 1.377 182 H HN 0.108 nan 8.280 nan 0.000 0.504 183 Y N 1.735 121.801 120.300 -0.390 0.000 2.181 183 Y HA -0.131 4.260 4.550 -0.265 0.000 0.288 183 Y C 2.388 178.145 175.900 -0.238 0.000 1.146 183 Y CA 1.658 59.548 58.100 -0.349 0.000 1.164 183 Y CB -0.444 37.812 38.460 -0.340 0.000 0.982 183 Y HN 0.213 nan 8.280 nan 0.000 0.515 184 R N -0.362 120.066 120.500 -0.120 0.000 2.105 184 R HA -0.149 4.033 4.340 -0.264 0.000 0.239 184 R C 2.529 178.865 176.300 0.060 0.000 1.135 184 R CA 1.654 57.717 56.100 -0.062 0.000 0.967 184 R CB -0.566 29.731 30.300 -0.006 0.000 0.861 184 R HN 0.461 nan 8.270 nan 0.000 0.442 185 S N -0.287 115.418 115.700 0.007 0.000 2.442 185 S HA -0.127 4.185 4.470 -0.264 0.000 0.236 185 S C 2.028 176.510 174.600 -0.196 0.000 1.007 185 S CA 1.084 59.154 58.200 -0.216 0.000 0.965 185 S CB -0.291 62.448 63.200 -0.768 0.000 0.773 185 S HN 0.365 nan 8.310 nan 0.000 0.504 186 C N 0.549 119.732 119.300 -0.195 0.000 2.551 186 C HA 0.424 4.726 4.460 -0.264 0.000 0.277 186 C C 2.528 177.507 174.990 -0.018 0.000 1.349 186 C CA -0.295 58.666 59.018 -0.095 0.000 1.750 186 C CB -1.337 26.355 27.740 -0.080 0.000 2.058 186 C HN 0.550 nan 8.230 nan 0.000 0.518 187 L N 0.368 121.555 121.223 -0.060 0.000 2.068 187 L HA -0.058 4.124 4.340 -0.264 0.000 0.204 187 L C 2.526 179.407 176.870 0.019 0.000 1.076 187 L CA 1.251 56.042 54.840 -0.081 0.000 0.753 187 L CB -0.569 41.345 42.059 -0.242 0.000 0.910 187 L HN 0.320 nan 8.230 nan 0.000 0.439 188 L N -0.030 121.251 121.223 0.098 0.000 1.990 188 L HA -0.199 3.983 4.340 -0.264 0.000 0.213 188 L C -0.256 176.774 176.870 0.267 0.000 1.072 188 L CA 1.703 56.669 54.840 0.211 0.000 0.755 188 L CB -1.723 40.499 42.059 0.271 0.000 0.889 188 L HN 0.229 nan 8.230 nan 0.000 0.432 189 P HA -0.162 nan 4.420 nan 0.000 0.222 189 P C 1.303 178.683 177.300 0.133 0.000 1.147 189 P CA 1.148 64.358 63.100 0.185 0.000 0.790 189 P CB 0.011 31.806 31.700 0.159 0.000 0.780 190 Q N -0.901 118.947 119.800 0.080 0.000 2.187 190 Q HA 0.015 4.197 4.340 -0.264 0.000 0.199 190 Q C 1.948 177.928 176.000 -0.032 0.000 0.957 190 Q CA 0.790 56.606 55.803 0.023 0.000 0.857 190 Q CB -0.546 28.192 28.738 0.001 0.000 0.929 190 Q HN 0.282 nan 8.270 nan 0.000 0.453 191 L N -0.242 120.933 121.223 -0.079 0.000 2.456 191 L HA -0.180 4.002 4.340 -0.264 0.000 0.224 191 L C 1.251 177.769 176.870 -0.586 0.000 1.148 191 L CA 1.065 55.708 54.840 -0.329 0.000 0.825 191 L CB -0.054 41.756 42.059 -0.415 0.000 0.937 191 L HN 0.282 nan 8.230 nan 0.000 0.450 192 H N -2.483 116.592 119.070 0.009 0.000 2.501 192 H HA 0.073 4.471 4.556 -0.263 0.000 0.281 192 H C -0.386 174.945 175.328 0.005 0.000 0.988 192 H CA 0.030 56.082 56.048 0.006 0.000 1.232 192 H CB -0.764 29.003 29.762 0.008 0.000 1.455 192 H HN 0.218 nan 8.280 nan 0.000 0.501 193 P HA 0.080 nan 4.420 nan 0.000 0.209 193 P C -0.668 176.680 177.300 0.081 0.000 1.185 193 P CA 0.578 63.735 63.100 0.096 0.000 0.902 193 P CB 0.580 32.311 31.700 0.051 0.000 0.750 194 Q N -2.631 117.200 119.800 0.052 0.000 3.183 194 Q HA 0.027 4.209 4.340 -0.264 0.000 0.161 194 Q C -2.627 173.392 176.000 0.032 0.000 0.974 194 Q CA -0.794 55.032 55.803 0.038 0.000 1.091 194 Q CB -2.608 26.151 28.738 0.034 0.000 1.968 194 Q HN -0.053 nan 8.270 nan 0.000 0.608 203 L N 3.229 124.336 121.223 -0.193 0.000 2.334 203 L HA 0.833 5.015 4.340 -0.264 0.000 0.273 203 L C -2.003 174.750 176.870 -0.196 0.000 1.013 203 L CA -2.522 52.197 54.840 -0.202 0.000 0.816 203 L CB 1.746 43.648 42.059 -0.262 0.000 1.278 203 L HN 0.638 nan 8.230 nan 0.000 0.431 204 P HA 0.082 nan 4.420 nan 0.000 0.268 204 P C 0.502 177.704 177.300 -0.164 0.000 1.205 204 P CA -0.110 62.884 63.100 -0.177 0.000 0.771 204 P CB 0.664 32.240 31.700 -0.206 0.000 0.858 205 E N 2.676 122.807 120.200 -0.115 0.000 2.085 205 E HA -0.283 3.908 4.350 -0.264 0.000 0.194 205 E C 1.602 178.150 176.600 -0.088 0.000 0.994 205 E CA 1.425 57.765 56.400 -0.100 0.000 0.801 205 E CB -0.151 29.506 29.700 -0.073 0.000 0.743 205 E HN 0.480 nan 8.360 nan 0.000 0.453 206 N N 0.494 119.149 118.700 -0.074 0.000 2.166 206 N HA -0.157 4.425 4.740 -0.264 0.000 0.186 206 N C 1.878 177.355 175.510 -0.055 0.000 1.019 206 N CA 1.683 54.703 53.050 -0.050 0.000 0.856 206 N CB -0.621 37.849 38.487 -0.029 0.000 0.993 206 N HN 0.122 nan 8.380 nan 0.000 0.426 207 V N 1.233 121.084 119.914 -0.104 0.000 2.270 207 V HA -0.169 3.793 4.120 -0.264 0.000 0.245 207 V C 2.655 178.700 176.094 -0.081 0.000 1.043 207 V CA 1.251 63.484 62.300 -0.110 0.000 1.014 207 V CB -0.797 30.844 31.823 -0.302 0.000 0.645 207 V HN 0.202 nan 8.190 nan 0.000 0.447 208 L N -0.282 120.866 121.223 -0.126 0.000 2.012 208 L HA -0.173 4.009 4.340 -0.264 0.000 0.210 208 L C 2.208 179.032 176.870 -0.077 0.000 1.073 208 L CA 1.915 56.675 54.840 -0.132 0.000 0.748 208 L CB -0.619 41.334 42.059 -0.178 0.000 0.891 208 L HN 0.213 nan 8.230 nan 0.000 0.431 209 L N -1.060 120.129 121.223 -0.058 0.000 2.083 209 L HA -0.231 3.951 4.340 -0.264 0.000 0.209 209 L C 2.566 179.435 176.870 -0.002 0.000 1.083 209 L CA 1.314 56.138 54.840 -0.028 0.000 0.752 209 L CB -0.549 41.496 42.059 -0.024 0.000 0.899 209 L HN 0.256 nan 8.230 nan 0.000 0.433 210 K N -0.398 120.004 120.400 0.004 0.000 2.057 210 K HA -0.159 4.003 4.320 -0.264 0.000 0.207 210 K C 2.095 178.730 176.600 0.059 0.000 1.049 210 K CA 1.001 57.305 56.287 0.028 0.000 0.931 210 K CB 0.006 32.526 32.500 0.033 0.000 0.714 210 K HN 0.195 nan 8.250 nan 0.000 0.440 211 E N 0.990 121.235 120.200 0.075 0.000 2.072 211 E HA -0.125 4.067 4.350 -0.264 0.000 0.191 211 E C 2.099 178.778 176.600 0.132 0.000 0.985 211 E CA 0.879 57.376 56.400 0.162 0.000 0.801 211 E CB -0.157 29.664 29.700 0.201 0.000 0.750 211 E HN 0.274 nan 8.360 nan 0.000 0.452 212 L N 0.740 121.997 121.223 0.057 0.000 2.083 212 L HA -0.200 3.981 4.340 -0.264 0.000 0.209 212 L C 2.610 179.493 176.870 0.022 0.000 1.083 212 L CA 1.415 56.288 54.840 0.055 0.000 0.752 212 L CB -0.298 41.785 42.059 0.040 0.000 0.899 212 L HN 0.158 nan 8.230 nan 0.000 0.433 213 E N 0.358 120.571 120.200 0.022 0.000 2.072 213 E HA -0.270 3.922 4.350 -0.264 0.000 0.191 213 E C 2.212 178.800 176.600 -0.019 0.000 0.985 213 E CA 1.096 57.498 56.400 0.004 0.000 0.801 213 E CB -0.058 29.652 29.700 0.016 0.000 0.750 213 E HN 0.280 nan 8.360 nan 0.000 0.452 214 L N 0.277 121.518 121.223 0.030 0.000 2.046 214 L HA -0.112 4.070 4.340 -0.264 0.000 0.208 214 L C 2.377 179.274 176.870 0.046 0.000 1.077 214 L CA 1.349 56.231 54.840 0.069 0.000 0.747 214 L CB -0.478 41.676 42.059 0.158 0.000 0.896 214 L HN 0.164 nan 8.230 nan 0.000 0.432 215 V N -0.091 119.799 119.914 -0.040 0.000 2.453 215 V HA -0.274 3.688 4.120 -0.264 0.000 0.247 215 V C 2.563 178.122 176.094 -0.892 0.000 1.048 215 V CA 1.909 63.997 62.300 -0.354 0.000 1.049 215 V CB -0.270 31.383 31.823 -0.283 0.000 0.672 215 V HN 0.858 nan 8.190 nan 0.000 0.457 216 Q N -0.668 118.624 119.800 -0.847 0.000 2.123 216 Q HA -0.206 3.975 4.340 -0.264 0.000 0.199 216 Q C 1.853 177.361 176.000 -0.820 0.000 0.966 216 Q CA 2.213 57.185 55.803 -1.384 0.000 0.845 216 Q CB -0.731 27.680 28.738 -0.545 0.000 0.907 216 Q HN 0.735 nan 8.270 nan 0.000 0.439 217 N N 1.071 119.578 118.700 -0.322 0.000 2.049 217 N HA -0.274 4.308 4.740 -0.264 0.000 0.198 217 N C 1.926 177.309 175.510 -0.212 0.000 1.030 217 N CA 1.429 54.398 53.050 -0.135 0.000 0.870 217 N CB -0.288 38.158 38.487 -0.067 0.000 1.045 217 N HN 0.458 nan 8.380 nan 0.000 0.434 218 A N 1.493 124.124 122.820 -0.315 0.000 1.845 218 A HA -0.153 4.009 4.320 -0.264 0.000 0.215 218 A C 1.851 179.259 177.584 -0.294 0.000 1.195 218 A CA 1.639 53.554 52.037 -0.203 0.000 0.616 218 A CB -1.020 17.959 19.000 -0.036 0.000 0.832 218 A HN 0.511 nan 8.150 nan 0.000 0.443 219 F N -2.461 117.158 119.950 -0.552 0.000 2.748 219 F HA 0.245 4.656 4.527 -0.194 0.000 0.299 219 F C 1.310 176.801 175.800 -0.514 0.000 1.154 219 F CA -0.390 57.139 58.000 -0.785 0.000 1.446 219 F CB -0.944 36.995 39.000 -1.769 0.000 1.112 219 F HN 0.089 nan 8.300 nan 0.000 0.584 220 F N 1.005 120.944 119.950 -0.018 0.000 2.270 220 F HA 0.042 4.415 4.527 -0.258 0.000 0.295 220 F C 2.419 178.244 175.800 0.041 0.000 1.087 220 F CA 1.054 59.096 58.000 0.070 0.000 1.365 220 F CB -1.353 37.659 39.000 0.019 0.000 1.056 220 F HN -0.055 nan 8.300 nan 0.000 0.506 221 T N -1.223 113.417 114.554 0.143 0.000 2.708 221 T HA -0.171 4.021 4.350 -0.264 0.000 0.266 221 T C 0.452 175.210 174.700 0.097 0.000 1.037 221 T CA 1.697 63.853 62.100 0.095 0.000 1.146 221 T CB -0.260 68.633 68.868 0.041 0.000 0.865 221 T HN -0.017 nan 8.240 nan 0.000 0.435 222 D N 0.365 120.815 120.400 0.083 0.000 2.346 222 D HA 0.295 4.777 4.640 -0.264 0.000 0.255 222 D C -2.328 174.057 176.300 0.141 0.000 1.276 222 D CA -2.412 51.651 54.000 0.106 0.000 0.941 222 D CB 1.600 42.449 40.800 0.081 0.000 1.199 222 D HN -0.048 nan 8.370 nan 0.000 0.537 223 P HA -0.004 nan 4.420 nan 0.000 0.226 223 P C 0.634 178.193 177.300 0.431 0.000 1.153 223 P CA 0.506 63.831 63.100 0.375 0.000 0.777 223 P CB 0.349 32.278 31.700 0.381 0.000 0.794 224 N N -0.529 118.337 118.700 0.276 0.000 2.467 224 N HA -0.060 4.522 4.740 -0.264 0.000 0.184 224 N C 0.199 175.804 175.510 0.158 0.000 1.106 224 N CA 0.541 53.734 53.050 0.238 0.000 0.892 224 N CB -0.757 37.842 38.487 0.186 0.000 0.969 224 N HN 0.188 nan 8.380 nan 0.000 0.454 225 D N 1.427 121.908 120.400 0.135 0.000 2.367 225 D HA -0.029 4.453 4.640 -0.264 0.000 0.255 225 D C 1.430 177.728 176.300 -0.004 0.000 1.300 225 D CA -0.157 53.882 54.000 0.065 0.000 0.959 225 D CB 0.420 41.248 40.800 0.047 0.000 1.064 225 D HN 0.281 nan 8.370 nan 0.000 0.509 226 Q N 2.165 121.917 119.800 -0.080 0.000 2.224 226 Q HA -0.184 3.998 4.340 -0.264 0.000 0.203 226 Q C 1.450 177.502 176.000 0.088 0.000 0.970 226 Q CA 1.297 56.897 55.803 -0.337 0.000 0.865 226 Q CB -0.253 28.166 28.738 -0.532 0.000 0.922 226 Q HN 0.454 nan 8.270 nan 0.000 0.445 227 S N 1.119 116.954 115.700 0.226 0.000 2.382 227 S HA -0.080 4.232 4.470 -0.264 0.000 0.228 227 S C 2.203 176.746 174.600 -0.094 0.000 1.027 227 S CA 0.870 59.238 58.200 0.281 0.000 0.991 227 S CB -0.469 62.936 63.200 0.342 0.000 0.823 227 S HN 0.531 nan 8.310 nan 0.000 0.469 228 A N 0.837 123.505 122.820 -0.254 0.000 1.930 228 A HA 0.051 4.213 4.320 -0.264 0.000 0.217 228 A C 1.905 179.339 177.584 -0.249 0.000 1.175 228 A CA 1.115 52.820 52.037 -0.553 0.000 0.627 228 A CB -1.247 17.483 19.000 -0.451 0.000 0.815 228 A HN 0.766 nan 8.150 nan 0.000 0.443 229 W N -1.399 119.826 121.300 -0.125 0.000 2.381 229 W HA -0.054 4.554 4.660 -0.087 0.000 0.301 229 W C 1.982 178.458 176.519 -0.071 0.000 1.205 229 W CA 0.508 57.739 57.345 -0.190 0.000 1.285 229 W CB -0.557 28.651 29.460 -0.421 0.000 1.133 229 W HN 0.332 nan 8.180 nan 0.000 0.521 230 F N -1.414 118.646 119.950 0.184 0.000 2.102 230 F HA -0.256 4.157 4.527 -0.189 0.000 0.298 230 F C 2.372 178.263 175.800 0.151 0.000 1.105 230 F CA 1.683 59.801 58.000 0.196 0.000 1.239 230 F CB -1.161 37.985 39.000 0.245 0.000 0.991 230 F HN -0.157 nan 8.300 nan 0.000 0.474 231 Y N -0.248 120.087 120.300 0.058 0.000 2.181 231 Y HA -0.311 4.078 4.550 -0.269 0.000 0.288 231 Y C 2.700 178.660 175.900 0.099 0.000 1.146 231 Y CA 2.159 60.237 58.100 -0.037 0.000 1.164 231 Y CB -0.726 37.449 38.460 -0.476 0.000 0.982 231 Y HN 0.147 nan 8.280 nan 0.000 0.515 232 H N -0.111 118.997 119.070 0.064 0.000 2.353 232 H HA -0.127 4.260 4.556 -0.281 0.000 0.300 232 H C 2.549 177.911 175.328 0.056 0.000 1.090 232 H CA 2.065 58.145 56.048 0.053 0.000 1.327 232 H CB -0.215 29.655 29.762 0.181 0.000 1.383 232 H HN 0.239 nan 8.280 nan 0.000 0.508 233 R N -0.817 119.777 120.500 0.157 0.000 2.117 233 R HA -0.210 3.972 4.340 -0.264 0.000 0.243 233 R C 2.032 178.366 176.300 0.058 0.000 1.143 233 R CA 1.805 57.966 56.100 0.102 0.000 0.968 233 R CB -0.582 29.831 30.300 0.188 0.000 0.863 233 R HN 0.537 nan 8.270 nan 0.000 0.444 234 W N 1.085 122.322 121.300 -0.104 0.000 2.355 234 W HA -0.155 4.340 4.660 -0.275 0.000 0.309 234 W C 1.583 177.957 176.519 -0.242 0.000 1.206 234 W CA 1.358 58.609 57.345 -0.156 0.000 1.284 234 W CB -0.530 28.813 29.460 -0.196 0.000 1.145 234 W HN 0.035 nan 8.180 nan 0.000 0.502 235 L N 0.096 121.030 121.223 -0.481 0.000 2.013 235 L HA -0.282 3.900 4.340 -0.264 0.000 0.212 235 L C 2.485 179.041 176.870 -0.523 0.000 1.073 235 L CA 1.066 55.507 54.840 -0.666 0.000 0.753 235 L CB -1.271 40.497 42.059 -0.486 0.000 0.890 235 L HN 0.047 nan 8.230 nan 0.000 0.432 236 L N 0.117 121.076 121.223 -0.440 0.000 2.129 236 L HA -0.157 4.025 4.340 -0.264 0.000 0.212 236 L C 2.353 179.075 176.870 -0.246 0.000 1.087 236 L CA 2.034 56.682 54.840 -0.320 0.000 0.757 236 L CB -1.362 40.538 42.059 -0.266 0.000 0.896 236 L HN 0.234 nan 8.230 nan 0.000 0.434 237 G N -2.450 106.197 108.800 -0.255 0.000 3.042 237 G HA2 0.160 3.962 3.960 -0.264 0.000 0.212 237 G HA3 0.160 3.962 3.960 -0.264 0.000 0.212 237 G C 1.220 175.953 174.900 -0.278 0.000 1.166 237 G CA 0.466 45.447 45.100 -0.198 0.000 0.767 237 G HN 0.429 nan 8.290 nan 0.000 0.546 238 A N 0.145 122.694 122.820 -0.452 0.000 2.379 238 A HA 0.642 4.804 4.320 -0.264 0.000 0.236 238 A C 1.241 178.620 177.584 -0.342 0.000 1.272 238 A CA 0.449 52.177 52.037 -0.516 0.000 0.886 238 A CB -0.024 18.394 19.000 -0.971 0.000 0.962 238 A HN 0.431 nan 8.150 nan 0.000 0.504 239 G N -1.376 107.272 108.800 -0.253 0.000 2.705 239 G HA2 0.396 4.198 3.960 -0.264 0.000 0.299 239 G HA3 0.396 4.198 3.960 -0.264 0.000 0.299 239 G C 0.963 175.785 174.900 -0.130 0.000 1.315 239 G CA 0.453 45.442 45.100 -0.186 0.000 1.045 239 G HN 0.502 nan 8.290 nan 0.000 0.517 240 S N -1.534 114.104 115.700 -0.103 0.000 2.555 240 S HA 0.390 4.702 4.470 -0.264 0.000 0.230 240 S C 1.199 175.762 174.600 -0.062 0.000 0.978 240 S CA 0.688 58.844 58.200 -0.075 0.000 0.934 240 S CB -0.580 62.582 63.200 -0.063 0.000 0.766 240 S HN 2.395 nan 8.310 nan 0.000 0.533 241 G N 0.911 109.670 108.800 -0.069 0.000 2.697 241 G HA2 -0.093 3.709 3.960 -0.264 0.000 0.686 241 G HA3 -0.093 3.709 3.960 -0.264 0.000 0.686 241 G C -0.764 174.108 174.900 -0.046 0.000 1.179 241 G CA -0.839 44.227 45.100 -0.057 0.000 0.765 241 G HN 0.502 nan 8.290 nan 0.000 0.649 242 R N 0.098 120.572 120.500 -0.043 0.000 2.442 242 R HA 0.433 4.615 4.340 -0.264 0.000 0.291 242 R C -0.284 176.002 176.300 -0.024 0.000 1.069 242 R CA 0.008 56.090 56.100 -0.031 0.000 1.022 242 R CB 0.410 30.691 30.300 -0.031 0.000 0.976 242 R HN 0.662 nan 8.270 nan 0.000 0.443 243 C N 5.975 125.264 119.300 -0.019 0.000 2.787 243 C HA 0.211 4.513 4.460 -0.264 0.000 0.265 243 C C 0.458 175.436 174.990 -0.020 0.000 1.190 243 C CA -0.588 58.419 59.018 -0.018 0.000 1.616 243 C CB -0.379 27.354 27.740 -0.012 0.000 1.732 243 C HN 0.896 nan 8.230 nan 0.000 0.433 244 E N 2.093 122.279 120.200 -0.025 0.000 2.496 244 E HA 0.194 4.386 4.350 -0.264 0.000 0.202 244 E C -0.242 176.342 176.600 -0.027 0.000 1.021 244 E CA -0.419 55.966 56.400 -0.025 0.000 1.015 244 E CB 0.165 29.849 29.700 -0.026 0.000 1.102 244 E HN 0.637 nan 8.360 nan 0.000 0.452 245 L N 3.144 124.352 121.223 -0.025 0.000 2.660 245 L HA -0.037 4.145 4.340 -0.264 0.000 0.272 245 L C 0.890 177.748 176.870 -0.020 0.000 1.194 245 L CA 0.063 54.888 54.840 -0.025 0.000 0.945 245 L CB -0.036 42.013 42.059 -0.017 0.000 1.212 245 L HN 0.351 nan 8.230 nan 0.000 0.490 246 S N 2.616 118.302 115.700 -0.023 0.000 2.587 246 S HA 0.087 4.399 4.470 -0.264 0.000 0.260 246 S C 1.277 175.870 174.600 -0.012 0.000 1.353 246 S CA -0.892 57.297 58.200 -0.019 0.000 0.995 246 S CB 1.343 64.530 63.200 -0.022 0.000 0.912 246 S HN 0.334 nan 8.310 nan 0.000 0.568 247 V N 1.223 121.132 119.914 -0.009 0.000 2.343 247 V HA -0.160 3.802 4.120 -0.264 0.000 0.247 247 V C 2.771 178.863 176.094 -0.003 0.000 1.051 247 V CA 2.374 64.671 62.300 -0.005 0.000 1.036 247 V CB -1.220 30.601 31.823 -0.004 0.000 0.654 247 V HN 1.037 nan 8.190 nan 0.000 0.451 248 E N 0.050 120.247 120.200 -0.006 0.000 2.107 248 E HA -0.240 3.952 4.350 -0.264 0.000 0.191 248 E C 2.319 178.916 176.600 -0.005 0.000 0.982 248 E CA 1.217 57.614 56.400 -0.004 0.000 0.809 248 E CB -0.038 29.658 29.700 -0.007 0.000 0.756 248 E HN 0.547 nan 8.360 nan 0.000 0.459 249 K N 0.163 120.556 120.400 -0.012 0.000 2.062 249 K HA -0.114 4.048 4.320 -0.264 0.000 0.205 249 K C 2.326 178.922 176.600 -0.006 0.000 1.051 249 K CA 1.253 57.531 56.287 -0.016 0.000 0.941 249 K CB -0.201 32.281 32.500 -0.031 0.000 0.719 249 K HN 0.007 nan 8.250 nan 0.000 0.440 250 S N -0.077 115.621 115.700 -0.003 0.000 2.365 250 S HA -0.161 4.151 4.470 -0.264 0.000 0.225 250 S C 1.768 176.378 174.600 0.018 0.000 1.039 250 S CA 2.205 60.410 58.200 0.008 0.000 1.033 250 S CB -0.493 62.712 63.200 0.009 0.000 0.887 250 S HN 0.441 nan 8.310 nan 0.000 0.447 251 T N 1.454 116.017 114.554 0.015 0.000 2.777 251 T HA -0.026 4.166 4.350 -0.264 0.000 0.266 251 T C 1.851 176.566 174.700 0.025 0.000 1.040 251 T CA 1.402 63.514 62.100 0.020 0.000 1.141 251 T CB -0.492 68.384 68.868 0.014 0.000 0.868 251 T HN 0.275 nan 8.240 nan 0.000 0.444 252 V N 1.518 121.445 119.914 0.023 0.000 2.295 252 V HA -0.105 3.857 4.120 -0.264 0.000 0.246 252 V C 2.479 178.604 176.094 0.050 0.000 1.049 252 V CA 1.459 63.779 62.300 0.034 0.000 1.024 252 V CB -0.635 31.204 31.823 0.026 0.000 0.648 252 V HN 0.438 nan 8.190 nan 0.000 0.447 253 L N -0.671 120.575 121.223 0.037 0.000 2.046 253 L HA -0.187 3.995 4.340 -0.264 0.000 0.208 253 L C 2.772 179.663 176.870 0.036 0.000 1.077 253 L CA 1.350 56.215 54.840 0.041 0.000 0.747 253 L CB -0.678 41.388 42.059 0.012 0.000 0.896 253 L HN 0.327 nan 8.230 nan 0.000 0.432 254 Q N -0.587 119.232 119.800 0.031 0.000 2.084 254 Q HA -0.200 3.982 4.340 -0.264 0.000 0.202 254 Q C 2.485 178.508 176.000 0.038 0.000 0.978 254 Q CA 1.871 57.692 55.803 0.030 0.000 0.844 254 Q CB -0.411 28.355 28.738 0.046 0.000 0.898 254 Q HN 0.439 nan 8.270 nan 0.000 0.426 255 S N 0.700 116.428 115.700 0.046 0.000 2.370 255 S HA -0.181 4.131 4.470 -0.264 0.000 0.226 255 S C 1.742 176.394 174.600 0.087 0.000 1.033 255 S CA 1.265 59.496 58.200 0.053 0.000 1.011 255 S CB 0.005 63.233 63.200 0.047 0.000 0.852 255 S HN 0.344 nan 8.310 nan 0.000 0.457 256 E N 0.221 120.494 120.200 0.121 0.000 2.085 256 E HA -0.159 4.033 4.350 -0.264 0.000 0.194 256 E C 2.081 178.778 176.600 0.162 0.000 0.994 256 E CA 1.304 57.824 56.400 0.200 0.000 0.801 256 E CB -0.337 29.491 29.700 0.214 0.000 0.743 256 E HN 0.435 nan 8.360 nan 0.000 0.453 257 L N 1.766 123.030 121.223 0.068 0.000 1.990 257 L HA -0.222 3.960 4.340 -0.264 0.000 0.213 257 L C 2.007 178.891 176.870 0.024 0.000 1.072 257 L CA 1.905 56.742 54.840 -0.005 0.000 0.755 257 L CB -0.326 41.679 42.059 -0.090 0.000 0.889 257 L HN -0.022 nan 8.230 nan 0.000 0.432 258 E N -0.555 119.668 120.200 0.039 0.000 2.150 258 E HA -0.096 4.096 4.350 -0.264 0.000 0.193 258 E C 2.267 178.896 176.600 0.047 0.000 0.985 258 E CA 1.233 57.656 56.400 0.037 0.000 0.814 258 E CB -0.304 29.412 29.700 0.028 0.000 0.752 258 E HN 0.542 nan 8.360 nan 0.000 0.466 259 S N 0.372 116.114 115.700 0.070 0.000 2.402 259 S HA -0.120 4.192 4.470 -0.264 0.000 0.229 259 S C 2.186 176.918 174.600 0.221 0.000 1.021 259 S CA 0.801 59.019 58.200 0.030 0.000 0.974 259 S CB -0.304 62.866 63.200 -0.050 0.000 0.800 259 S HN 0.321 nan 8.310 nan 0.000 0.484 260 C N 1.821 121.303 119.300 0.303 0.000 2.440 260 C HA 0.015 4.316 4.460 -0.264 0.000 0.278 260 C C 2.562 177.649 174.990 0.161 0.000 1.295 260 C CA 0.517 59.702 59.018 0.278 0.000 1.738 260 C CB -0.900 26.928 27.740 0.148 0.000 1.987 260 C HN 0.582 nan 8.230 nan 0.000 0.492 261 K N 0.899 121.360 120.400 0.103 0.000 2.097 261 K HA -0.094 4.068 4.320 -0.264 0.000 0.205 261 K C 2.346 179.004 176.600 0.097 0.000 1.050 261 K CA 1.815 58.164 56.287 0.104 0.000 0.938 261 K CB -0.242 32.312 32.500 0.090 0.000 0.718 261 K HN 0.650 nan 8.250 nan 0.000 0.442 262 E N 1.451 121.697 120.200 0.077 0.000 2.051 262 E HA -0.163 4.029 4.350 -0.264 0.000 0.192 262 E C 1.850 178.500 176.600 0.084 0.000 0.991 262 E CA 1.376 57.808 56.400 0.052 0.000 0.799 262 E CB -0.818 28.880 29.700 -0.003 0.000 0.748 262 E HN 0.198 nan 8.360 nan 0.000 0.449 263 L N 0.738 122.049 121.223 0.146 0.000 2.083 263 L HA -0.152 4.030 4.340 -0.264 0.000 0.209 263 L C 2.699 179.664 176.870 0.159 0.000 1.083 263 L CA 2.702 57.668 54.840 0.210 0.000 0.752 263 L CB -0.388 41.911 42.059 0.400 0.000 0.899 263 L HN 0.563 nan 8.230 nan 0.000 0.433 264 Q N -0.644 119.236 119.800 0.133 0.000 2.181 264 Q HA -0.291 3.891 4.340 -0.264 0.000 0.205 264 Q C 2.147 178.191 176.000 0.074 0.000 0.980 264 Q CA 2.069 57.931 55.803 0.097 0.000 0.862 264 Q CB -0.129 28.678 28.738 0.115 0.000 0.905 264 Q HN 0.739 nan 8.270 nan 0.000 0.429 265 E N -0.472 119.772 120.200 0.073 0.000 2.047 265 E HA -0.182 4.010 4.350 -0.264 0.000 0.191 265 E C 1.828 178.460 176.600 0.053 0.000 0.987 265 E CA 0.833 57.265 56.400 0.053 0.000 0.799 265 E CB 0.110 29.838 29.700 0.047 0.000 0.752 265 E HN 0.301 nan 8.360 nan 0.000 0.449 266 L N 1.028 122.292 121.223 0.068 0.000 2.093 266 L HA -0.050 4.132 4.340 -0.264 0.000 0.208 266 L C 0.657 177.573 176.870 0.077 0.000 1.085 266 L CA 1.529 56.412 54.840 0.072 0.000 0.755 266 L CB -0.291 41.821 42.059 0.089 0.000 0.904 266 L HN 0.089 nan 8.230 nan 0.000 0.435 267 E N -0.652 119.601 120.200 0.087 0.000 2.873 267 E HA 0.234 4.426 4.350 -0.264 0.000 0.232 267 E C -1.951 174.683 176.600 0.056 0.000 1.123 267 E CA -1.372 55.077 56.400 0.083 0.000 0.809 267 E CB 1.200 30.972 29.700 0.120 0.000 1.366 267 E HN 0.152 nan 8.360 nan 0.000 0.400 268 P HA -0.016 nan 4.420 nan 0.000 0.236 268 P C 0.708 178.006 177.300 -0.003 0.000 1.177 268 P CA 0.636 63.745 63.100 0.015 0.000 0.773 268 P CB 0.552 32.258 31.700 0.010 0.000 0.878 269 E N -0.935 119.267 120.200 0.004 0.000 2.444 269 E HA 0.065 4.256 4.350 -0.264 0.000 0.191 269 E C 0.233 176.816 176.600 -0.029 0.000 1.041 269 E CA -0.096 56.296 56.400 -0.015 0.000 0.883 269 E CB -0.574 29.125 29.700 -0.002 0.000 1.024 269 E HN 0.216 nan 8.360 nan 0.000 0.470 270 N N 2.049 120.739 118.700 -0.016 0.000 2.402 270 N HA -0.027 4.555 4.740 -0.264 0.000 0.252 270 N C 1.011 176.421 175.510 -0.167 0.000 1.118 270 N CA 0.116 53.148 53.050 -0.030 0.000 0.945 270 N CB 0.895 39.409 38.487 0.045 0.000 1.147 270 N HN -0.048 nan 8.380 nan 0.000 0.495 271 K N 3.566 123.777 120.400 -0.314 0.000 2.228 271 K HA -0.000 4.161 4.320 -0.264 0.000 0.202 271 K C 1.275 177.511 176.600 -0.607 0.000 1.051 271 K CA 0.980 56.987 56.287 -0.466 0.000 0.960 271 K CB -0.188 31.971 32.500 -0.569 0.000 0.743 271 K HN 0.458 nan 8.250 nan 0.000 0.458 272 W N 1.150 122.070 121.300 -0.633 0.000 2.418 272 W HA -0.073 4.407 4.660 -0.300 0.000 0.292 272 W C 2.493 178.208 176.519 -1.340 0.000 1.213 272 W CA 0.702 57.372 57.345 -1.125 0.000 1.283 272 W CB -0.715 27.599 29.460 -1.911 0.000 1.119 272 W HN 0.374 nan 8.180 nan 0.000 0.542 273 C N -0.296 118.458 119.300 -0.910 0.000 2.457 273 C HA -0.044 4.258 4.460 -0.264 0.000 0.278 273 C C 2.349 177.141 174.990 -0.330 0.000 1.309 273 C CA 0.510 59.154 59.018 -0.623 0.000 1.735 273 C CB -1.462 26.156 27.740 -0.203 0.000 1.992 273 C HN 0.343 nan 8.230 nan 0.000 0.493 274 L N 0.584 121.655 121.223 -0.253 0.000 2.027 274 L HA -0.070 4.112 4.340 -0.264 0.000 0.206 274 L C 2.863 179.602 176.870 -0.218 0.000 1.074 274 L CA 1.295 56.056 54.840 -0.132 0.000 0.745 274 L CB -0.848 41.176 42.059 -0.059 0.000 0.898 274 L HN 0.348 nan 8.230 nan 0.000 0.433 275 L N -0.401 120.660 121.223 -0.271 0.000 2.046 275 L HA -0.176 4.006 4.340 -0.264 0.000 0.208 275 L C 2.414 179.172 176.870 -0.186 0.000 1.077 275 L CA 2.099 56.803 54.840 -0.227 0.000 0.747 275 L CB -0.893 41.044 42.059 -0.204 0.000 0.896 275 L HN 0.156 nan 8.230 nan 0.000 0.432 276 T N -0.067 114.360 114.554 -0.211 0.000 2.746 276 T HA -0.139 4.053 4.350 -0.264 0.000 0.267 276 T C 1.997 176.617 174.700 -0.133 0.000 1.039 276 T CA 1.868 63.906 62.100 -0.103 0.000 1.142 276 T CB -0.358 68.461 68.868 -0.081 0.000 0.866 276 T HN 0.331 nan 8.240 nan 0.000 0.444 277 I N 0.680 121.105 120.570 -0.241 0.000 2.151 277 I HA -0.194 3.818 4.170 -0.264 0.000 0.243 277 I C 2.227 178.105 176.117 -0.400 0.000 1.080 277 I CA 1.442 62.519 61.300 -0.370 0.000 1.339 277 I CB -0.401 37.217 38.000 -0.636 0.000 1.039 277 I HN 0.217 nan 8.210 nan 0.000 0.409 278 I N 0.196 120.541 120.570 -0.376 0.000 2.208 278 I HA -0.318 3.694 4.170 -0.264 0.000 0.245 278 I C 2.391 178.400 176.117 -0.181 0.000 1.097 278 I CA 1.504 62.623 61.300 -0.302 0.000 1.363 278 I CB -0.303 37.476 38.000 -0.368 0.000 1.051 278 I HN 0.204 nan 8.210 nan 0.000 0.413 279 L N -0.106 121.052 121.223 -0.108 0.000 2.093 279 L HA -0.207 3.975 4.340 -0.264 0.000 0.208 279 L C 2.505 179.314 176.870 -0.101 0.000 1.085 279 L CA 1.199 56.007 54.840 -0.055 0.000 0.755 279 L CB -0.495 41.580 42.059 0.028 0.000 0.904 279 L HN 0.277 nan 8.230 nan 0.000 0.435 280 L N -0.974 120.183 121.223 -0.109 0.000 2.056 280 L HA -0.226 3.956 4.340 -0.264 0.000 0.207 280 L C 2.696 179.446 176.870 -0.200 0.000 1.078 280 L CA 1.341 56.112 54.840 -0.115 0.000 0.749 280 L CB -0.341 41.663 42.059 -0.091 0.000 0.901 280 L HN 0.274 nan 8.230 nan 0.000 0.433 281 M N -1.156 118.261 119.600 -0.306 0.000 2.108 281 M HA -0.198 4.124 4.480 -0.264 0.000 0.261 281 M C 2.454 178.651 176.300 -0.170 0.000 1.066 281 M CA 1.486 56.554 55.300 -0.387 0.000 1.107 281 M CB -0.408 31.923 32.600 -0.449 0.000 1.356 281 M HN 0.155 nan 8.290 nan 0.000 0.406 282 R N 0.230 120.607 120.500 -0.204 0.000 2.091 282 R HA -0.105 4.077 4.340 -0.264 0.000 0.238 282 R C 2.205 178.416 176.300 -0.149 0.000 1.136 282 R CA 1.823 57.779 56.100 -0.239 0.000 0.959 282 R CB -0.991 29.058 30.300 -0.417 0.000 0.856 282 R HN 0.425 nan 8.270 nan 0.000 0.437 283 A N 0.530 123.275 122.820 -0.126 0.000 2.015 283 A HA -0.045 4.117 4.320 -0.264 0.000 0.219 283 A C 2.290 179.845 177.584 -0.049 0.000 1.163 283 A CA 0.893 52.877 52.037 -0.088 0.000 0.646 283 A CB -0.232 18.717 19.000 -0.086 0.000 0.806 283 A HN 0.164 nan 8.150 nan 0.000 0.448 284 L N -1.695 119.510 121.223 -0.030 0.000 2.121 284 L HA 0.141 4.323 4.340 -0.264 0.000 0.200 284 L C 0.246 177.174 176.870 0.098 0.000 1.077 284 L CA 0.853 55.718 54.840 0.043 0.000 0.766 284 L CB 0.273 42.375 42.059 0.071 0.000 0.931 284 L HN 0.293 nan 8.230 nan 0.000 0.452 285 D N -2.137 118.359 120.400 0.160 0.000 2.349 285 D HA 0.097 4.579 4.640 -0.264 0.000 0.224 285 D C -2.197 174.189 176.300 0.144 0.000 1.323 285 D CA -0.922 53.158 54.000 0.133 0.000 0.917 285 D CB 1.207 42.067 40.800 0.099 0.000 1.524 285 D HN -0.223 nan 8.370 nan 0.000 0.505 286 P HA -0.114 nan 4.420 nan 0.000 0.216 286 P C 1.788 179.124 177.300 0.059 0.000 1.157 286 P CA 1.037 64.152 63.100 0.025 0.000 0.880 286 P CB 0.448 32.131 31.700 -0.028 0.000 0.791 287 L N -2.144 119.105 121.223 0.043 0.000 2.131 287 L HA -0.072 4.110 4.340 -0.264 0.000 0.206 287 L C 2.382 179.254 176.870 0.004 0.000 1.087 287 L CA 0.590 55.449 54.840 0.031 0.000 0.767 287 L CB -0.935 41.148 42.059 0.041 0.000 0.917 287 L HN -0.037 nan 8.230 nan 0.000 0.441 288 L N -0.690 120.505 121.223 -0.047 0.000 2.127 288 L HA -0.217 3.965 4.340 -0.264 0.000 0.211 288 L C 1.628 178.352 176.870 -0.243 0.000 1.089 288 L CA 1.914 56.642 54.840 -0.186 0.000 0.757 288 L CB -0.448 41.416 42.059 -0.325 0.000 0.899 288 L HN 0.170 nan 8.230 nan 0.000 0.434 289 Y N -1.194 119.112 120.300 0.011 0.000 2.571 289 Y HA 0.113 4.515 4.550 -0.248 0.000 0.275 289 Y C 2.070 177.991 175.900 0.035 0.000 1.179 289 Y CA 0.025 58.134 58.100 0.015 0.000 1.242 289 Y CB 0.027 38.481 38.460 -0.010 0.000 1.126 289 Y HN 0.300 nan 8.280 nan 0.000 0.524 290 E N 1.501 121.783 120.200 0.137 0.000 2.058 290 E HA -0.287 3.905 4.350 -0.264 0.000 0.194 290 E C 2.281 178.962 176.600 0.135 0.000 0.997 290 E CA 1.473 57.947 56.400 0.123 0.000 0.801 290 E CB 0.091 29.836 29.700 0.074 0.000 0.746 290 E HN 0.403 nan 8.360 nan 0.000 0.450 291 K N 0.375 120.841 120.400 0.110 0.000 2.032 291 K HA -0.246 3.916 4.320 -0.264 0.000 0.209 291 K C 1.897 178.586 176.600 0.149 0.000 1.048 291 K CA 2.019 58.370 56.287 0.107 0.000 0.927 291 K CB -0.027 32.520 32.500 0.077 0.000 0.712 291 K HN 0.031 nan 8.250 nan 0.000 0.441 292 E N -0.061 120.256 120.200 0.195 0.000 2.106 292 E HA -0.090 4.102 4.350 -0.264 0.000 0.192 292 E C 1.967 178.740 176.600 0.287 0.000 0.984 292 E CA 1.666 58.219 56.400 0.255 0.000 0.806 292 E CB -0.284 29.596 29.700 0.300 0.000 0.750 292 E HN 0.320 nan 8.360 nan 0.000 0.458 293 T N 1.047 115.733 114.554 0.220 0.000 2.684 293 T HA -0.150 4.042 4.350 -0.264 0.000 0.267 293 T C 1.806 176.690 174.700 0.307 0.000 1.036 293 T CA 1.060 63.278 62.100 0.197 0.000 1.148 293 T CB -0.283 68.712 68.868 0.211 0.000 0.863 293 T HN 0.082 nan 8.240 nan 0.000 0.436 294 L N 0.535 121.935 121.223 0.295 0.000 2.093 294 L HA -0.132 4.050 4.340 -0.264 0.000 0.208 294 L C 2.888 179.889 176.870 0.218 0.000 1.085 294 L CA 1.343 56.356 54.840 0.289 0.000 0.755 294 L CB -0.590 41.571 42.059 0.171 0.000 0.904 294 L HN 0.329 nan 8.230 nan 0.000 0.435 295 Q N -0.973 118.918 119.800 0.151 0.000 2.084 295 Q HA -0.225 3.957 4.340 -0.264 0.000 0.202 295 Q C 2.134 178.124 176.000 -0.018 0.000 0.978 295 Q CA 1.823 57.653 55.803 0.044 0.000 0.844 295 Q CB -0.224 28.511 28.738 -0.005 0.000 0.898 295 Q HN 0.448 nan 8.270 nan 0.000 0.426 296 Y N -0.916 119.384 120.300 0.001 0.000 2.293 296 Y HA -0.203 4.184 4.550 -0.271 0.000 0.291 296 Y C 1.822 177.663 175.900 -0.099 0.000 1.137 296 Y CA 0.971 59.021 58.100 -0.083 0.000 1.202 296 Y CB -0.064 38.299 38.460 -0.162 0.000 0.990 296 Y HN 0.083 nan 8.280 nan 0.000 0.537 297 F N -0.494 119.522 119.950 0.111 0.000 2.126 297 F HA -0.264 4.142 4.527 -0.202 0.000 0.299 297 F C 2.506 178.298 175.800 -0.013 0.000 1.096 297 F CA 1.681 59.700 58.000 0.032 0.000 1.255 297 F CB -0.816 38.193 39.000 0.014 0.000 0.997 297 F HN -0.127 nan 8.300 nan 0.000 0.479 298 S N -0.906 114.890 115.700 0.160 0.000 2.368 298 S HA -0.160 4.152 4.470 -0.264 0.000 0.224 298 S C 2.093 176.696 174.600 0.004 0.000 1.029 298 S CA 1.735 59.970 58.200 0.058 0.000 0.988 298 S CB -0.651 62.563 63.200 0.023 0.000 0.838 298 S HN 0.376 nan 8.310 nan 0.000 0.462 299 T N 3.011 117.539 114.554 -0.043 0.000 2.708 299 T HA -0.001 4.191 4.350 -0.264 0.000 0.266 299 T C 1.753 176.422 174.700 -0.053 0.000 1.037 299 T CA 0.860 62.910 62.100 -0.084 0.000 1.146 299 T CB -0.486 68.271 68.868 -0.186 0.000 0.865 299 T HN 0.194 nan 8.240 nan 0.000 0.435 300 L N 0.554 121.760 121.223 -0.029 0.000 2.042 300 L HA -0.159 4.023 4.340 -0.264 0.000 0.210 300 L C 2.576 179.429 176.870 -0.029 0.000 1.076 300 L CA 1.692 56.508 54.840 -0.041 0.000 0.749 300 L CB -0.294 41.738 42.059 -0.044 0.000 0.893 300 L HN 0.277 nan 8.230 nan 0.000 0.432 301 K N -0.572 119.837 120.400 0.014 0.000 2.097 301 K HA -0.131 4.031 4.320 -0.264 0.000 0.205 301 K C 2.063 178.653 176.600 -0.018 0.000 1.050 301 K CA 1.179 57.471 56.287 0.007 0.000 0.938 301 K CB -0.156 32.359 32.500 0.024 0.000 0.718 301 K HN 0.366 nan 8.250 nan 0.000 0.442 302 A N 1.032 123.839 122.820 -0.022 0.000 1.933 302 A HA -0.116 4.046 4.320 -0.264 0.000 0.218 302 A C 2.317 179.876 177.584 -0.040 0.000 1.175 302 A CA 1.368 53.387 52.037 -0.030 0.000 0.628 302 A CB -0.495 18.486 19.000 -0.032 0.000 0.814 302 A HN 0.072 nan 8.150 nan 0.000 0.444 303 V N -0.230 119.652 119.914 -0.054 0.000 2.591 303 V HA -0.070 3.891 4.120 -0.264 0.000 0.249 303 V C 0.894 176.936 176.094 -0.087 0.000 1.053 303 V CA 1.943 64.201 62.300 -0.070 0.000 1.068 303 V CB -0.391 31.380 31.823 -0.088 0.000 0.689 303 V HN 0.575 nan 8.190 nan 0.000 0.462 304 D N -0.827 119.518 120.400 -0.092 0.000 2.749 304 D HA 0.223 4.705 4.640 -0.264 0.000 0.338 304 D C -1.594 174.668 176.300 -0.064 0.000 1.236 304 D CA -1.789 52.146 54.000 -0.109 0.000 0.845 304 D CB 0.994 41.687 40.800 -0.178 0.000 1.080 304 D HN 0.176 nan 8.370 nan 0.000 0.497 305 P HA -0.148 nan 4.420 nan 0.000 0.220 305 P C 1.697 178.985 177.300 -0.020 0.000 1.148 305 P CA 0.761 63.845 63.100 -0.027 0.000 0.803 305 P CB 0.175 31.862 31.700 -0.023 0.000 0.782 306 M N -1.385 118.199 119.600 -0.027 0.000 2.358 306 M HA -0.120 4.202 4.480 -0.264 0.000 0.264 306 M C 1.571 177.866 176.300 -0.007 0.000 1.064 306 M CA 1.457 56.746 55.300 -0.018 0.000 1.093 306 M CB -0.333 32.254 32.600 -0.022 0.000 1.401 306 M HN -0.206 nan 8.290 nan 0.000 0.440 307 R N -0.187 120.308 120.500 -0.008 0.000 2.426 307 R HA 0.264 4.446 4.340 -0.264 0.000 0.263 307 R C 1.616 177.962 176.300 0.076 0.000 0.961 307 R CA 0.194 56.318 56.100 0.041 0.000 1.086 307 R CB -0.623 29.690 30.300 0.023 0.000 1.186 307 R HN 0.258 nan 8.270 nan 0.000 0.537 308 A N 0.250 123.087 122.820 0.029 0.000 1.933 308 A HA -0.130 4.032 4.320 -0.264 0.000 0.218 308 A C 2.187 179.769 177.584 -0.003 0.000 1.175 308 A CA 1.777 53.820 52.037 0.010 0.000 0.628 308 A CB -0.536 18.460 19.000 -0.007 0.000 0.814 308 A HN 0.354 nan 8.150 nan 0.000 0.444 309 A N -1.369 121.460 122.820 0.015 0.000 1.898 309 A HA -0.077 4.085 4.320 -0.264 0.000 0.216 309 A C 2.145 179.730 177.584 0.002 0.000 1.181 309 A CA 1.645 53.681 52.037 -0.000 0.000 0.620 309 A CB -0.825 18.185 19.000 0.016 0.000 0.819 309 A HN 0.776 nan 8.150 nan 0.000 0.442 310 Y N 0.665 120.936 120.300 -0.048 0.000 2.145 310 Y HA -0.159 4.207 4.550 -0.308 0.000 0.286 310 Y C 1.871 177.733 175.900 -0.064 0.000 1.145 310 Y CA 1.854 59.925 58.100 -0.048 0.000 1.148 310 Y CB -0.417 38.025 38.460 -0.031 0.000 0.981 310 Y HN 0.200 nan 8.280 nan 0.000 0.507 311 L N -0.125 120.980 121.223 -0.196 0.000 2.093 311 L HA -0.198 3.984 4.340 -0.264 0.000 0.208 311 L C 2.088 178.726 176.870 -0.386 0.000 1.085 311 L CA 1.434 56.134 54.840 -0.234 0.000 0.755 311 L CB -0.589 41.508 42.059 0.064 0.000 0.904 311 L HN 0.168 nan 8.230 nan 0.000 0.435 312 D N -0.054 120.169 120.400 -0.294 0.000 2.117 312 D HA -0.170 4.312 4.640 -0.264 0.000 0.198 312 D C 1.811 177.889 176.300 -0.369 0.000 0.982 312 D CA 1.107 54.911 54.000 -0.326 0.000 0.828 312 D CB -0.124 40.560 40.800 -0.192 0.000 0.967 312 D HN 0.227 nan 8.370 nan 0.000 0.464 313 D N -0.095 120.110 120.400 -0.326 0.000 2.144 313 D HA -0.106 4.375 4.640 -0.264 0.000 0.199 313 D C 2.085 178.128 176.300 -0.428 0.000 0.984 313 D CA 0.251 54.071 54.000 -0.301 0.000 0.834 313 D CB -0.204 40.478 40.800 -0.197 0.000 0.955 313 D HN 0.121 nan 8.370 nan 0.000 0.465 314 L N 0.945 121.788 121.223 -0.634 0.000 2.056 314 L HA -0.080 4.102 4.340 -0.264 0.000 0.207 314 L C 2.244 178.567 176.870 -0.911 0.000 1.078 314 L CA 1.548 55.915 54.840 -0.788 0.000 0.749 314 L CB -0.360 41.199 42.059 -0.832 0.000 0.901 314 L HN -0.126 nan 8.230 nan 0.000 0.433 315 R N -0.981 118.952 120.500 -0.946 0.000 2.081 315 R HA -0.134 4.048 4.340 -0.264 0.000 0.235 315 R C 2.134 178.157 176.300 -0.462 0.000 1.131 315 R CA 1.731 57.231 56.100 -1.001 0.000 0.960 315 R CB -0.340 29.072 30.300 -1.480 0.000 0.856 315 R HN 0.428 nan 8.270 nan 0.000 0.436 316 S N 1.002 116.470 115.700 -0.386 0.000 2.370 316 S HA -0.155 4.157 4.470 -0.264 0.000 0.226 316 S C 1.762 176.280 174.600 -0.137 0.000 1.033 316 S CA 1.551 59.623 58.200 -0.214 0.000 1.011 316 S CB -0.198 62.891 63.200 -0.184 0.000 0.852 316 S HN 0.394 nan 8.310 nan 0.000 0.457 317 K N 0.650 120.942 120.400 -0.180 0.000 2.032 317 K HA -0.071 4.091 4.320 -0.264 0.000 0.209 317 K C 1.809 178.483 176.600 0.123 0.000 1.048 317 K CA 1.434 57.687 56.287 -0.058 0.000 0.927 317 K CB -0.313 32.121 32.500 -0.111 0.000 0.712 317 K HN 0.415 nan 8.250 nan 0.000 0.441 318 F N 0.929 120.863 119.950 -0.027 0.000 2.171 318 F HA -0.188 4.162 4.527 -0.295 0.000 0.300 318 F C 2.159 177.960 175.800 0.001 0.000 1.090 318 F CA 0.234 58.243 58.000 0.016 0.000 1.293 318 F CB -0.067 38.983 39.000 0.083 0.000 1.013 318 F HN 0.021 nan 8.300 nan 0.000 0.486 319 L N -0.564 120.748 121.223 0.149 0.000 2.083 319 L HA -0.244 3.938 4.340 -0.264 0.000 0.209 319 L C 2.360 179.254 176.870 0.041 0.000 1.083 319 L CA 0.541 55.420 54.840 0.064 0.000 0.752 319 L CB -0.500 41.558 42.059 -0.002 0.000 0.899 319 L HN 0.150 nan 8.230 nan 0.000 0.433 320 L N -0.046 121.198 121.223 0.036 0.000 2.017 320 L HA -0.220 3.962 4.340 -0.264 0.000 0.208 320 L C 2.496 179.390 176.870 0.041 0.000 1.073 320 L CA 1.711 56.567 54.840 0.027 0.000 0.745 320 L CB -0.761 41.310 42.059 0.019 0.000 0.894 320 L HN 0.233 nan 8.230 nan 0.000 0.432 321 E N -0.739 119.505 120.200 0.073 0.000 2.086 321 E HA -0.276 3.916 4.350 -0.264 0.000 0.200 321 E C 1.905 178.528 176.600 0.039 0.000 1.012 321 E CA 1.525 57.963 56.400 0.064 0.000 0.812 321 E CB -0.162 29.591 29.700 0.089 0.000 0.743 321 E HN 0.489 nan 8.360 nan 0.000 0.453 322 N N 0.152 118.877 118.700 0.043 0.000 2.120 322 N HA -0.096 4.486 4.740 -0.264 0.000 0.188 322 N C 1.865 177.369 175.510 -0.011 0.000 1.024 322 N CA 1.140 54.202 53.050 0.019 0.000 0.852 322 N CB -0.349 38.156 38.487 0.030 0.000 1.003 322 N HN -0.017 nan 8.380 nan 0.000 0.424 323 S N 0.141 115.835 115.700 -0.010 0.000 2.368 323 S HA -0.056 4.255 4.470 -0.264 0.000 0.225 323 S C 2.205 176.788 174.600 -0.028 0.000 1.030 323 S CA 0.725 58.907 58.200 -0.030 0.000 0.999 323 S CB -0.341 62.847 63.200 -0.020 0.000 0.844 323 S HN 0.090 nan 8.310 nan 0.000 0.459 324 V N 2.033 121.945 119.914 -0.004 0.000 2.407 324 V HA -0.143 3.819 4.120 -0.264 0.000 0.248 324 V C 2.157 178.259 176.094 0.014 0.000 1.055 324 V CA 1.451 63.755 62.300 0.006 0.000 1.049 324 V CB -0.683 31.151 31.823 0.018 0.000 0.662 324 V HN 0.409 nan 8.190 nan 0.000 0.455 325 L N -0.600 120.632 121.223 0.016 0.000 2.056 325 L HA -0.179 4.003 4.340 -0.264 0.000 0.207 325 L C 2.564 179.454 176.870 0.032 0.000 1.078 325 L CA 1.669 56.538 54.840 0.049 0.000 0.749 325 L CB -0.550 41.540 42.059 0.052 0.000 0.901 325 L HN 0.261 nan 8.230 nan 0.000 0.433 326 K N -0.279 120.044 120.400 -0.129 0.000 2.147 326 K HA -0.170 3.991 4.320 -0.264 0.000 0.205 326 K C 2.290 178.703 176.600 -0.311 0.000 1.049 326 K CA 1.914 57.936 56.287 -0.442 0.000 0.936 326 K CB -0.290 31.994 32.500 -0.361 0.000 0.722 326 K HN 0.338 nan 8.250 nan 0.000 0.446 327 M N 0.777 120.319 119.600 -0.095 0.000 2.492 327 M HA 0.045 4.366 4.480 -0.264 0.000 0.262 327 M C 2.020 178.358 176.300 0.064 0.000 1.090 327 M CA 2.238 57.526 55.300 -0.020 0.000 1.110 327 M CB -1.501 31.091 32.600 -0.014 0.000 1.407 327 M HN 0.359 nan 8.290 nan 0.000 0.470 328 E N -0.875 119.395 120.200 0.116 0.000 2.511 328 E HA 0.204 4.396 4.350 -0.264 0.000 0.196 328 E C 0.484 177.218 176.600 0.224 0.000 1.066 328 E CA -0.155 56.330 56.400 0.141 0.000 0.871 328 E CB -0.962 28.806 29.700 0.114 0.000 0.863 328 E HN 0.798 nan 8.360 nan 0.000 0.520 329 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 329 Y HA 0.000 4.391 4.550 -0.264 0.000 0.201 329 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 329 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 329 Y HN 0.000 nan 8.280 nan 0.000 0.758