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 3hx2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGP 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 1.621 117.318 115.700 -0.004 0.000 2.651 2 S HA 0.636 5.105 4.470 -0.002 0.000 0.291 2 S C -0.331 174.270 174.600 0.002 0.000 1.141 2 S CA -0.327 57.873 58.200 -0.000 0.000 1.027 2 S CB 1.929 65.129 63.200 0.000 0.000 1.043 2 S HN 0.727 nan 8.310 nan 0.000 0.530 3 S N 1.291 116.995 115.700 0.006 0.000 2.562 3 S HA 0.062 4.531 4.470 -0.002 0.000 0.281 3 S C 1.363 175.962 174.600 -0.001 0.000 1.333 3 S CA -0.203 57.998 58.200 0.003 0.000 1.052 3 S CB 0.532 63.735 63.200 0.005 0.000 0.884 3 S HN 0.801 nan 8.310 nan 0.000 0.506 4 Q N 4.083 123.880 119.800 -0.005 0.000 2.541 4 Q HA -0.033 4.306 4.340 -0.002 0.000 0.215 4 Q C 1.052 177.045 176.000 -0.012 0.000 0.977 4 Q CA 1.248 57.047 55.803 -0.007 0.000 0.934 4 Q CB -0.435 28.299 28.738 -0.007 0.000 0.988 4 Q HN 0.902 nan 8.270 nan 0.000 0.521 5 I N -3.200 117.359 120.570 -0.017 0.000 4.225 5 I HA 0.359 4.528 4.170 -0.002 0.000 0.327 5 I C 0.132 176.227 176.117 -0.037 0.000 1.422 5 I CA -0.849 60.433 61.300 -0.030 0.000 1.150 5 I CB 0.457 38.432 38.000 -0.042 0.000 1.192 5 I HN -0.094 nan 8.210 nan 0.000 0.440 6 R N 2.829 123.321 120.500 -0.014 0.000 2.389 6 R HA 0.364 4.704 4.340 -0.002 0.000 0.295 6 R C -0.651 175.655 176.300 0.010 0.000 1.075 6 R CA 0.126 56.231 56.100 0.007 0.000 1.005 6 R CB 0.656 30.985 30.300 0.048 0.000 0.987 6 R HN 0.571 nan 8.270 nan 0.000 0.452 7 Q N 3.394 123.202 119.800 0.014 0.000 2.364 7 Q HA 0.081 4.420 4.340 -0.002 0.000 0.257 7 Q C -0.897 175.126 176.000 0.038 0.000 0.956 7 Q CA -0.468 55.345 55.803 0.016 0.000 0.924 7 Q CB 1.147 29.880 28.738 -0.008 0.000 1.413 7 Q HN 0.812 nan 8.270 nan 0.000 0.418 8 N N 1.608 120.338 118.700 0.051 0.000 2.778 8 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 8 N C -1.837 173.751 175.510 0.130 0.000 1.069 8 N CA 1.199 54.288 53.050 0.064 0.000 0.831 8 N CB -0.809 37.707 38.487 0.049 0.000 1.142 8 N HN 0.575 nan 8.380 nan 0.000 0.573 9 Y N 1.600 121.874 120.300 -0.044 0.000 2.518 9 Y HA 0.444 4.993 4.550 -0.001 0.000 0.344 9 Y C 0.350 176.224 175.900 -0.044 0.000 0.982 9 Y CA -1.069 56.998 58.100 -0.053 0.000 1.234 9 Y CB 0.021 38.436 38.460 -0.075 0.000 1.114 9 Y HN 0.219 nan 8.280 nan 0.000 0.515 10 S N 1.569 117.168 115.700 -0.168 0.000 2.585 10 S HA 0.057 4.526 4.470 -0.002 0.000 0.273 10 S C 1.317 175.697 174.600 -0.367 0.000 1.339 10 S CA 0.026 58.102 58.200 -0.206 0.000 1.028 10 S CB 1.076 64.196 63.200 -0.134 0.000 0.906 10 S HN 0.747 nan 8.310 nan 0.000 0.528 11 T N -1.280 113.132 114.554 -0.236 0.000 2.951 11 T HA -0.067 4.282 4.350 -0.002 0.000 0.268 11 T C 0.880 175.452 174.700 -0.213 0.000 1.073 11 T CA 1.230 63.193 62.100 -0.228 0.000 1.134 11 T CB -0.657 68.130 68.868 -0.135 0.000 0.884 11 T HN 0.581 nan 8.240 nan 0.000 0.479 12 D N 1.165 121.463 120.400 -0.170 0.000 2.117 12 D HA -0.024 4.615 4.640 -0.002 0.000 0.197 12 D C 2.231 178.440 176.300 -0.152 0.000 0.987 12 D CA 0.677 54.599 54.000 -0.129 0.000 0.829 12 D CB -0.457 40.290 40.800 -0.090 0.000 0.961 12 D HN 0.279 nan 8.370 nan 0.000 0.460 13 V N 0.641 120.427 119.914 -0.214 0.000 2.307 13 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 13 V C 2.363 178.293 176.094 -0.274 0.000 1.045 13 V CA 1.710 63.887 62.300 -0.205 0.000 1.024 13 V CB -0.439 31.271 31.823 -0.187 0.000 0.651 13 V HN 0.255 nan 8.190 nan 0.000 0.449 14 E N 0.329 120.216 120.200 -0.522 0.000 2.130 14 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 14 E C 2.138 178.634 176.600 -0.174 0.000 0.998 14 E CA 1.622 57.780 56.400 -0.404 0.000 0.806 14 E CB -0.182 29.252 29.700 -0.442 0.000 0.738 14 E HN 0.583 nan 8.360 nan 0.000 0.459 15 A N 1.145 123.870 122.820 -0.158 0.000 1.854 15 A HA 0.036 4.355 4.320 -0.002 0.000 0.214 15 A C 2.428 179.972 177.584 -0.067 0.000 1.192 15 A CA 1.536 53.514 52.037 -0.099 0.000 0.611 15 A CB -0.817 18.130 19.000 -0.088 0.000 0.832 15 A HN 0.404 nan 8.150 nan 0.000 0.442 16 A N -0.598 122.186 122.820 -0.060 0.000 2.070 16 A HA 0.062 4.381 4.320 -0.002 0.000 0.220 16 A C 2.164 179.745 177.584 -0.006 0.000 1.159 16 A CA 1.668 53.690 52.037 -0.025 0.000 0.656 16 A CB -0.728 18.261 19.000 -0.017 0.000 0.800 16 A HN 0.332 nan 8.150 nan 0.000 0.453 17 V N 0.718 120.623 119.914 -0.016 0.000 2.244 17 V HA -0.243 3.876 4.120 -0.002 0.000 0.244 17 V C 2.318 178.414 176.094 0.003 0.000 1.042 17 V CA 2.058 64.362 62.300 0.007 0.000 1.006 17 V CB -0.877 30.960 31.823 0.023 0.000 0.641 17 V HN 0.551 nan 8.190 nan 0.000 0.446 18 N N 0.169 118.847 118.700 -0.038 0.000 2.091 18 N HA -0.197 4.542 4.740 -0.002 0.000 0.193 18 N C 2.152 177.648 175.510 -0.024 0.000 1.021 18 N CA 1.968 54.973 53.050 -0.076 0.000 0.862 18 N CB -0.508 37.907 38.487 -0.120 0.000 1.018 18 N HN 0.488 nan 8.380 nan 0.000 0.429 19 S N 0.442 116.138 115.700 -0.007 0.000 2.368 19 S HA -0.058 4.411 4.470 -0.002 0.000 0.225 19 S C 1.892 176.526 174.600 0.057 0.000 1.030 19 S CA 0.547 58.757 58.200 0.017 0.000 0.999 19 S CB -0.273 62.931 63.200 0.007 0.000 0.844 19 S HN 0.229 nan 8.310 nan 0.000 0.459 20 L N 1.705 122.975 121.223 0.077 0.000 2.141 20 L HA 0.047 4.386 4.340 -0.002 0.000 0.209 20 L C 2.265 179.291 176.870 0.259 0.000 1.094 20 L CA 1.414 56.346 54.840 0.152 0.000 0.763 20 L CB -0.607 41.538 42.059 0.144 0.000 0.908 20 L HN 0.227 nan 8.230 nan 0.000 0.437 21 V N 0.054 120.083 119.914 0.192 0.000 2.295 21 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 21 V C 2.494 178.712 176.094 0.207 0.000 1.049 21 V CA 2.086 64.530 62.300 0.240 0.000 1.024 21 V CB -0.988 30.934 31.823 0.164 0.000 0.648 21 V HN 0.628 nan 8.190 nan 0.000 0.447 22 N N 0.200 118.982 118.700 0.136 0.000 2.084 22 N HA -0.187 4.553 4.740 -0.002 0.000 0.190 22 N C 1.916 177.480 175.510 0.090 0.000 1.030 22 N CA 1.628 54.738 53.050 0.100 0.000 0.849 22 N CB -0.121 38.412 38.487 0.077 0.000 1.012 22 N HN 0.380 nan 8.380 nan 0.000 0.423 23 L N 0.573 121.851 121.223 0.092 0.000 2.127 23 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 23 L C 1.801 178.675 176.870 0.008 0.000 1.089 23 L CA 1.482 56.341 54.840 0.031 0.000 0.757 23 L CB -0.775 41.280 42.059 -0.006 0.000 0.899 23 L HN 0.207 nan 8.230 nan 0.000 0.434 24 Y N -1.296 119.080 120.300 0.127 0.000 2.243 24 Y HA -0.153 4.396 4.550 -0.001 0.000 0.293 24 Y C 2.300 178.333 175.900 0.222 0.000 1.124 24 Y CA 1.488 59.721 58.100 0.221 0.000 1.159 24 Y CB -0.135 38.526 38.460 0.335 0.000 1.008 24 Y HN 0.088 nan 8.280 nan 0.000 0.527 25 L N -0.198 121.127 121.223 0.171 0.000 2.042 25 L HA -0.301 4.038 4.340 -0.002 0.000 0.210 25 L C 2.550 179.474 176.870 0.091 0.000 1.076 25 L CA 1.788 56.583 54.840 -0.075 0.000 0.749 25 L CB -0.573 41.318 42.059 -0.280 0.000 0.893 25 L HN 0.273 nan 8.230 nan 0.000 0.432 26 Q N -0.308 119.549 119.800 0.095 0.000 2.050 26 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 26 Q C 2.320 178.378 176.000 0.096 0.000 0.980 26 Q CA 1.785 57.657 55.803 0.115 0.000 0.840 26 Q CB -0.143 28.631 28.738 0.061 0.000 0.898 26 Q HN 0.520 nan 8.270 nan 0.000 0.424 27 A N -0.077 122.770 122.820 0.045 0.000 1.972 27 A HA -0.194 4.126 4.320 -0.002 0.000 0.219 27 A C 2.164 179.793 177.584 0.075 0.000 1.169 27 A CA 1.768 53.783 52.037 -0.037 0.000 0.635 27 A CB -0.893 18.082 19.000 -0.042 0.000 0.810 27 A HN 0.459 nan 8.150 nan 0.000 0.446 28 S N -1.886 113.975 115.700 0.269 0.000 2.356 28 S HA -0.179 4.290 4.470 -0.002 0.000 0.223 28 S C 1.955 176.752 174.600 0.329 0.000 1.032 28 S CA 1.474 59.895 58.200 0.368 0.000 1.005 28 S CB -0.536 62.920 63.200 0.426 0.000 0.867 28 S HN 0.598 nan 8.310 nan 0.000 0.449 29 Y N 2.593 122.960 120.300 0.111 0.000 2.128 29 Y HA -0.105 4.444 4.550 -0.002 0.000 0.284 29 Y C 2.711 178.639 175.900 0.048 0.000 1.154 29 Y CA 1.907 60.056 58.100 0.082 0.000 1.149 29 Y CB -1.326 37.163 38.460 0.049 0.000 0.976 29 Y HN 0.292 nan 8.280 nan 0.000 0.505 30 T N -0.120 114.460 114.554 0.043 0.000 2.803 30 T HA -0.230 4.119 4.350 -0.002 0.000 0.269 30 T C 1.603 176.122 174.700 -0.301 0.000 1.052 30 T CA 1.808 63.788 62.100 -0.200 0.000 1.136 30 T CB -0.509 68.118 68.868 -0.401 0.000 0.864 30 T HN 0.306 nan 8.240 nan 0.000 0.467 31 Y N 0.516 120.798 120.300 -0.030 0.000 2.286 31 Y HA 0.157 4.706 4.550 -0.001 0.000 0.293 31 Y C 2.066 178.010 175.900 0.074 0.000 1.124 31 Y CA -0.417 57.654 58.100 -0.049 0.000 1.178 31 Y CB -0.818 37.660 38.460 0.030 0.000 1.010 31 Y HN 0.103 nan 8.280 nan 0.000 0.536 32 L N -0.729 120.697 121.223 0.337 0.000 2.042 32 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 32 L C 2.548 179.684 176.870 0.442 0.000 1.076 32 L CA 2.152 57.238 54.840 0.410 0.000 0.749 32 L CB -1.223 41.092 42.059 0.427 0.000 0.893 32 L HN 0.193 nan 8.230 nan 0.000 0.432 33 S N -0.828 115.060 115.700 0.313 0.000 2.344 33 S HA -0.192 4.277 4.470 -0.002 0.000 0.217 33 S C 2.112 176.903 174.600 0.317 0.000 1.033 33 S CA 1.684 60.087 58.200 0.338 0.000 1.017 33 S CB -0.594 62.801 63.200 0.324 0.000 0.941 33 S HN 0.468 nan 8.310 nan 0.000 0.430 34 L N 1.096 122.251 121.223 -0.113 0.000 2.089 34 L HA -0.119 4.220 4.340 -0.002 0.000 0.213 34 L C 2.657 179.662 176.870 0.223 0.000 1.079 34 L CA 1.401 55.987 54.840 -0.422 0.000 0.758 34 L CB -0.957 40.409 42.059 -1.156 0.000 0.891 34 L HN 0.555 nan 8.230 nan 0.000 0.433 35 G N -0.706 108.259 108.800 0.275 0.000 2.453 35 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.215 35 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.215 35 G C 1.283 176.312 174.900 0.215 0.000 1.201 35 G CA 0.665 45.940 45.100 0.292 0.000 0.784 35 G HN 0.264 nan 8.290 nan 0.000 0.545 36 F N -0.515 119.607 119.950 0.287 0.000 2.365 36 F HA 0.069 4.595 4.527 -0.002 0.000 0.300 36 F C 2.229 178.179 175.800 0.250 0.000 1.090 36 F CA 0.655 58.800 58.000 0.242 0.000 1.408 36 F CB -0.321 38.796 39.000 0.195 0.000 1.060 36 F HN 0.233 nan 8.300 nan 0.000 0.534 37 Y N -0.312 120.181 120.300 0.322 0.000 2.181 37 Y HA -0.254 4.295 4.550 -0.002 0.000 0.288 37 Y C 1.764 177.669 175.900 0.008 0.000 1.146 37 Y CA 1.489 59.685 58.100 0.160 0.000 1.164 37 Y CB -0.838 37.747 38.460 0.208 0.000 0.982 37 Y HN 0.015 nan 8.280 nan 0.000 0.515 38 F N -0.099 119.924 119.950 0.122 0.000 2.748 38 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 38 F C 1.795 177.579 175.800 -0.026 0.000 1.154 38 F CA 1.208 59.210 58.000 0.004 0.000 1.446 38 F CB -0.225 38.878 39.000 0.173 0.000 1.112 38 F HN 0.097 nan 8.300 nan 0.000 0.584 39 D N 0.116 120.589 120.400 0.122 0.000 2.340 39 D HA -0.009 4.630 4.640 -0.002 0.000 0.220 39 D C 0.589 176.914 176.300 0.042 0.000 1.039 39 D CA 0.113 54.152 54.000 0.066 0.000 0.866 39 D CB 0.088 40.900 40.800 0.020 0.000 0.913 39 D HN 0.036 nan 8.370 nan 0.000 0.523 40 R N 1.044 121.525 120.500 -0.030 0.000 2.489 40 R HA 0.029 4.368 4.340 -0.002 0.000 0.287 40 R C 1.430 177.694 176.300 -0.060 0.000 1.053 40 R CA 0.279 56.343 56.100 -0.061 0.000 1.036 40 R CB 0.631 30.825 30.300 -0.177 0.000 0.966 40 R HN 0.266 nan 8.270 nan 0.000 0.432 41 D N 2.852 123.239 120.400 -0.022 0.000 2.271 41 D HA -0.224 4.415 4.640 -0.002 0.000 0.207 41 D C 0.471 176.753 176.300 -0.030 0.000 0.983 41 D CA 1.318 55.310 54.000 -0.014 0.000 0.878 41 D CB 0.065 40.865 40.800 0.000 0.000 0.920 41 D HN 0.628 nan 8.370 nan 0.000 0.479 42 D N 0.398 120.764 120.400 -0.058 0.000 2.339 42 D HA -0.028 4.611 4.640 -0.002 0.000 0.217 42 D C 1.805 178.051 176.300 -0.090 0.000 1.050 42 D CA -0.047 53.917 54.000 -0.059 0.000 0.856 42 D CB 0.341 41.110 40.800 -0.052 0.000 0.922 42 D HN 0.298 nan 8.370 nan 0.000 0.518 43 V N 0.458 120.289 119.914 -0.138 0.000 2.840 43 V HA 0.345 4.464 4.120 -0.002 0.000 0.234 43 V C 1.136 177.214 176.094 -0.025 0.000 1.159 43 V CA 0.325 62.528 62.300 -0.162 0.000 1.194 43 V CB -0.778 30.769 31.823 -0.461 0.000 0.971 43 V HN 0.329 nan 8.190 nan 0.000 0.494 44 A N 1.186 123.998 122.820 -0.014 0.000 2.251 44 A HA -0.192 4.127 4.320 -0.002 0.000 0.283 44 A C -0.076 177.559 177.584 0.085 0.000 1.415 44 A CA 0.898 52.957 52.037 0.036 0.000 0.742 44 A CB -1.861 17.150 19.000 0.018 0.000 1.151 44 A HN 0.516 nan 8.150 nan 0.000 0.354 45 L N 0.725 122.041 121.223 0.155 0.000 2.529 45 L HA 0.243 4.582 4.340 -0.002 0.000 0.246 45 L C 1.366 178.302 176.870 0.110 0.000 1.394 45 L CA 0.044 54.976 54.840 0.154 0.000 0.906 45 L CB 0.857 43.085 42.059 0.281 0.000 1.170 45 L HN 0.792 nan 8.230 nan 0.000 0.501 46 E N 1.566 121.802 120.200 0.061 0.000 2.130 46 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 46 E C 1.871 178.493 176.600 0.036 0.000 0.998 46 E CA 1.696 58.120 56.400 0.041 0.000 0.806 46 E CB 0.305 30.009 29.700 0.007 0.000 0.738 46 E HN 0.790 nan 8.360 nan 0.000 0.459 47 G N 0.608 109.408 108.800 0.001 0.000 2.480 47 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 47 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 47 G C 1.650 176.511 174.900 -0.064 0.000 1.200 47 G CA 1.240 46.327 45.100 -0.021 0.000 0.782 47 G HN 0.251 nan 8.290 nan 0.000 0.554 48 V N 0.876 120.693 119.914 -0.161 0.000 2.343 48 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 48 V C 3.028 179.035 176.094 -0.146 0.000 1.051 48 V CA 2.223 64.324 62.300 -0.331 0.000 1.036 48 V CB -0.576 30.858 31.823 -0.649 0.000 0.654 48 V HN 0.507 nan 8.190 nan 0.000 0.451 49 S N -0.749 114.972 115.700 0.034 0.000 2.353 49 S HA -0.324 4.145 4.470 -0.002 0.000 0.222 49 S C 2.139 176.806 174.600 0.112 0.000 1.035 49 S CA 2.080 60.377 58.200 0.161 0.000 1.025 49 S CB -0.615 62.664 63.200 0.133 0.000 0.902 49 S HN 0.795 nan 8.310 nan 0.000 0.440 50 H N -1.051 118.005 119.070 -0.024 0.000 2.352 50 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 50 H C 2.086 177.387 175.328 -0.045 0.000 1.097 50 H CA 1.789 57.815 56.048 -0.037 0.000 1.311 50 H CB -0.395 29.347 29.762 -0.032 0.000 1.377 50 H HN 0.546 nan 8.280 nan 0.000 0.504 51 F N 1.061 120.816 119.950 -0.325 0.000 2.043 51 F HA -0.267 4.259 4.527 -0.002 0.000 0.297 51 F C 2.023 177.541 175.800 -0.470 0.000 1.121 51 F CA 1.876 59.567 58.000 -0.515 0.000 1.199 51 F CB -1.133 37.449 39.000 -0.696 0.000 0.968 51 F HN 0.096 nan 8.300 nan 0.000 0.478 52 F N 0.099 119.848 119.950 -0.334 0.000 2.293 52 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 52 F C 2.487 178.128 175.800 -0.265 0.000 1.086 52 F CA 0.934 58.705 58.000 -0.381 0.000 1.375 52 F CB -0.442 38.517 39.000 -0.067 0.000 1.045 52 F HN -0.135 nan 8.300 nan 0.000 0.516 53 R N 0.336 120.828 120.500 -0.013 0.000 2.115 53 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 53 R C 1.886 178.133 176.300 -0.089 0.000 1.111 53 R CA 1.231 57.331 56.100 0.000 0.000 0.976 53 R CB -0.321 29.985 30.300 0.009 0.000 0.870 53 R HN 0.413 nan 8.270 nan 0.000 0.445 54 E N 0.700 120.748 120.200 -0.253 0.000 2.046 54 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 54 E C 2.027 178.448 176.600 -0.300 0.000 0.982 54 E CA 0.762 56.992 56.400 -0.283 0.000 0.800 54 E CB -0.039 29.417 29.700 -0.408 0.000 0.756 54 E HN 0.221 nan 8.360 nan 0.000 0.449 55 L N 0.782 121.709 121.223 -0.493 0.000 2.127 55 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 55 L C 2.484 179.152 176.870 -0.338 0.000 1.089 55 L CA 0.970 55.449 54.840 -0.601 0.000 0.757 55 L CB -0.344 41.016 42.059 -1.164 0.000 0.899 55 L HN 0.158 nan 8.230 nan 0.000 0.434 56 A N -0.527 122.215 122.820 -0.132 0.000 1.902 56 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 56 A C 2.179 179.822 177.584 0.099 0.000 1.181 56 A CA 1.765 53.884 52.037 0.137 0.000 0.623 56 A CB -0.376 18.748 19.000 0.207 0.000 0.818 56 A HN 0.330 nan 8.150 nan 0.000 0.443 57 E N 0.000 120.207 120.200 0.012 0.000 2.208 57 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 57 E C 1.878 178.454 176.600 -0.040 0.000 0.988 57 E CA 1.152 57.548 56.400 -0.007 0.000 0.828 57 E CB -0.141 29.545 29.700 -0.024 0.000 0.763 57 E HN 0.734 nan 8.360 nan 0.000 0.478 58 E N -0.129 120.038 120.200 -0.054 0.000 2.047 58 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 58 E C 1.803 178.420 176.600 0.028 0.000 0.987 58 E CA 0.842 57.213 56.400 -0.049 0.000 0.799 58 E CB 0.061 29.715 29.700 -0.077 0.000 0.752 58 E HN 0.014 nan 8.360 nan 0.000 0.449 59 K N 0.781 121.269 120.400 0.147 0.000 2.152 59 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 59 K C 2.023 178.748 176.600 0.208 0.000 1.048 59 K CA 0.929 57.434 56.287 0.364 0.000 0.933 59 K CB -0.313 32.479 32.500 0.487 0.000 0.721 59 K HN 0.096 nan 8.250 nan 0.000 0.447 60 R N 1.496 121.985 120.500 -0.018 0.000 2.066 60 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 60 R C 1.877 177.790 176.300 -0.645 0.000 1.131 60 R CA 1.541 57.333 56.100 -0.514 0.000 0.955 60 R CB 0.001 30.177 30.300 -0.207 0.000 0.851 60 R HN 0.223 nan 8.270 nan 0.000 0.432 61 E N -0.785 119.240 120.200 -0.292 0.000 2.110 61 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 61 E C 1.840 178.311 176.600 -0.215 0.000 0.988 61 E CA 1.078 57.338 56.400 -0.234 0.000 0.804 61 E CB -0.182 29.418 29.700 -0.166 0.000 0.745 61 E HN 0.593 nan 8.360 nan 0.000 0.458 62 G N 1.108 109.803 108.800 -0.174 0.000 2.459 62 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 62 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 62 G C 1.500 176.345 174.900 -0.091 0.000 1.183 62 G CA 1.271 46.303 45.100 -0.113 0.000 0.776 62 G HN 0.448 nan 8.290 nan 0.000 0.552 63 Y N 0.332 120.598 120.300 -0.057 0.000 2.373 63 Y HA 0.252 4.801 4.550 -0.001 0.000 0.293 63 Y C 2.258 178.219 175.900 0.103 0.000 1.129 63 Y CA 0.992 59.119 58.100 0.045 0.000 1.226 63 Y CB -0.379 38.193 38.460 0.186 0.000 1.000 63 Y HN 0.287 nan 8.280 nan 0.000 0.549 64 E N 0.714 120.836 120.200 -0.130 0.000 2.107 64 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 64 E C 2.171 178.811 176.600 0.067 0.000 0.982 64 E CA 0.698 57.092 56.400 -0.011 0.000 0.809 64 E CB -0.136 29.475 29.700 -0.148 0.000 0.756 64 E HN 0.513 nan 8.360 nan 0.000 0.459 65 R N 0.749 121.291 120.500 0.069 0.000 2.075 65 R HA -0.063 4.277 4.340 -0.002 0.000 0.232 65 R C 2.434 178.940 176.300 0.343 0.000 1.126 65 R CA 0.715 56.913 56.100 0.164 0.000 0.963 65 R CB -0.090 30.276 30.300 0.109 0.000 0.858 65 R HN 0.124 nan 8.270 nan 0.000 0.435 66 L N 0.572 122.001 121.223 0.343 0.000 2.131 66 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 66 L C 2.249 179.181 176.870 0.103 0.000 1.092 66 L CA 1.024 56.001 54.840 0.228 0.000 0.759 66 L CB -0.239 41.892 42.059 0.119 0.000 0.903 66 L HN 0.256 nan 8.230 nan 0.000 0.435 67 L N -0.699 120.611 121.223 0.145 0.000 2.131 67 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 67 L C 2.591 179.499 176.870 0.064 0.000 1.087 67 L CA 0.737 55.644 54.840 0.112 0.000 0.767 67 L CB -0.342 41.841 42.059 0.208 0.000 0.917 67 L HN 0.121 nan 8.230 nan 0.000 0.441 68 K N 0.233 120.680 120.400 0.079 0.000 2.097 68 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 68 K C 2.130 178.731 176.600 0.001 0.000 1.049 68 K CA 1.459 57.775 56.287 0.049 0.000 0.933 68 K CB -0.183 32.355 32.500 0.064 0.000 0.717 68 K HN 0.073 nan 8.250 nan 0.000 0.442 69 M N 0.403 119.990 119.600 -0.023 0.000 2.132 69 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 69 M C 2.007 178.155 176.300 -0.254 0.000 1.065 69 M CA 1.817 57.005 55.300 -0.187 0.000 1.122 69 M CB -0.479 31.792 32.600 -0.548 0.000 1.365 69 M HN 0.224 nan 8.290 nan 0.000 0.411 70 Q N 1.042 120.741 119.800 -0.168 0.000 2.077 70 Q HA -0.205 4.134 4.340 -0.002 0.000 0.206 70 Q C 1.465 177.402 176.000 -0.105 0.000 0.989 70 Q CA 2.557 58.296 55.803 -0.106 0.000 0.853 70 Q CB -0.435 28.288 28.738 -0.026 0.000 0.907 70 Q HN 0.554 nan 8.270 nan 0.000 0.418 71 N N -0.660 117.995 118.700 -0.074 0.000 2.331 71 N HA -0.077 4.663 4.740 -0.002 0.000 0.180 71 N C 1.424 176.877 175.510 -0.095 0.000 1.019 71 N CA 0.980 53.995 53.050 -0.058 0.000 0.881 71 N CB 0.049 38.524 38.487 -0.020 0.000 0.972 71 N HN 0.382 nan 8.380 nan 0.000 0.435 72 Q N -0.300 119.416 119.800 -0.140 0.000 2.049 72 Q HA 0.072 4.411 4.340 -0.002 0.000 0.198 72 Q C 1.076 176.923 176.000 -0.255 0.000 0.971 72 Q CA 0.756 56.460 55.803 -0.164 0.000 0.833 72 Q CB 0.120 28.765 28.738 -0.154 0.000 0.896 72 Q HN 0.155 nan 8.270 nan 0.000 0.434 73 R N -0.266 119.982 120.500 -0.419 0.000 2.346 73 R HA 0.000 4.339 4.340 -0.002 0.000 0.199 73 R C 1.074 177.162 176.300 -0.353 0.000 1.015 73 R CA 0.795 56.528 56.100 -0.611 0.000 1.058 73 R CB -0.283 29.211 30.300 -1.342 0.000 0.921 73 R HN 0.552 nan 8.270 nan 0.000 0.475 74 G N -0.664 108.035 108.800 -0.168 0.000 2.199 74 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 74 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 74 G C 0.657 175.590 174.900 0.055 0.000 0.982 74 G CA 0.211 45.290 45.100 -0.036 0.000 0.632 74 G HN 0.638 nan 8.290 nan 0.000 0.529 75 G N -0.547 108.334 108.800 0.136 0.000 2.716 75 G HA2 0.481 4.440 3.960 -0.002 0.000 0.251 75 G HA3 0.481 4.440 3.960 -0.002 0.000 0.251 75 G C -0.008 174.928 174.900 0.060 0.000 1.224 75 G CA -0.239 44.988 45.100 0.212 0.000 0.891 75 G HN 0.392 nan 8.290 nan 0.000 0.561 76 R N -0.525 119.985 120.500 0.018 0.000 2.561 76 R HA 0.533 4.872 4.340 -0.002 0.000 0.297 76 R C -0.086 176.163 176.300 -0.086 0.000 0.969 76 R CA -0.764 55.319 56.100 -0.029 0.000 0.879 76 R CB 1.608 31.891 30.300 -0.029 0.000 1.178 76 R HN 0.655 nan 8.270 nan 0.000 0.445 77 A N 4.240 126.984 122.820 -0.127 0.000 2.450 77 A HA 0.456 4.775 4.320 -0.002 0.000 0.255 77 A C -0.216 177.149 177.584 -0.366 0.000 1.096 77 A CA -0.057 51.800 52.037 -0.300 0.000 0.778 77 A CB 0.219 19.024 19.000 -0.326 0.000 1.031 77 A HN 0.595 nan 8.150 nan 0.000 0.494 78 L N 3.088 124.024 121.223 -0.477 0.000 2.406 78 L HA 0.439 4.778 4.340 -0.002 0.000 0.270 78 L C -1.347 175.278 176.870 -0.409 0.000 0.982 78 L CA -0.298 54.346 54.840 -0.327 0.000 0.843 78 L CB 1.351 43.313 42.059 -0.160 0.000 1.225 78 L HN 0.664 nan 8.230 nan 0.000 0.412 79 F N 1.900 121.847 119.950 -0.005 0.000 2.397 79 F HA 0.533 5.059 4.527 -0.002 0.000 0.331 79 F C 0.576 176.367 175.800 -0.014 0.000 1.090 79 F CA -0.392 57.599 58.000 -0.015 0.000 1.065 79 F CB 1.357 40.344 39.000 -0.022 0.000 1.184 79 F HN 0.380 nan 8.300 nan 0.000 0.499 80 Q N 0.669 120.585 119.800 0.194 0.000 2.552 80 Q HA 0.299 4.638 4.340 -0.002 0.000 0.289 80 Q C -1.230 174.821 176.000 0.084 0.000 1.097 80 Q CA -0.965 54.899 55.803 0.101 0.000 0.812 80 Q CB 1.657 30.433 28.738 0.062 0.000 1.460 80 Q HN 0.486 nan 8.270 nan 0.000 0.452 81 D N 1.173 121.605 120.400 0.053 0.000 2.414 81 D HA 0.173 4.812 4.640 -0.002 0.000 0.242 81 D C -0.036 176.292 176.300 0.047 0.000 1.129 81 D CA 0.366 54.390 54.000 0.040 0.000 0.885 81 D CB 0.673 41.493 40.800 0.035 0.000 1.198 81 D HN 0.281 nan 8.370 nan 0.000 0.437 82 I N 2.549 123.147 120.570 0.046 0.000 2.291 82 I HA 0.078 4.247 4.170 -0.002 0.000 0.292 82 I C 0.971 177.175 176.117 0.144 0.000 1.064 82 I CA -0.529 60.818 61.300 0.079 0.000 1.269 82 I CB 0.380 38.404 38.000 0.040 0.000 1.418 82 I HN -0.063 nan 8.210 nan 0.000 0.485 83 K N 6.334 126.797 120.400 0.106 0.000 2.485 83 K HA 0.028 4.347 4.320 -0.002 0.000 0.277 83 K C 0.270 176.925 176.600 0.091 0.000 0.990 83 K CA -0.091 56.245 56.287 0.081 0.000 0.994 83 K CB 0.602 33.123 32.500 0.035 0.000 0.906 83 K HN 0.551 nan 8.250 nan 0.000 0.488 84 K N 2.467 122.872 120.400 0.009 0.000 2.219 84 K HA 0.218 4.537 4.320 -0.002 0.000 0.258 84 K C -2.475 174.005 176.600 -0.199 0.000 1.008 84 K CA -1.455 54.716 56.287 -0.193 0.000 0.928 84 K CB -0.069 32.336 32.500 -0.158 0.000 0.983 84 K HN 0.152 nan 8.250 nan 0.000 0.484 85 P HA -0.074 nan 4.420 nan 0.000 0.266 85 P C -0.044 177.212 177.300 -0.074 0.000 1.193 85 P CA 0.078 63.127 63.100 -0.085 0.000 0.770 85 P CB 0.709 32.427 31.700 0.030 0.000 0.836 86 A N 2.187 125.009 122.820 0.003 0.000 2.125 86 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 86 A C 0.721 178.125 177.584 -0.301 0.000 1.156 86 A CA 1.452 53.433 52.037 -0.092 0.000 0.671 86 A CB -0.332 18.664 19.000 -0.007 0.000 0.794 86 A HN 0.531 nan 8.150 nan 0.000 0.459 87 E N -1.626 118.195 120.200 -0.632 0.000 2.408 87 E HA 0.280 4.629 4.350 -0.002 0.000 0.275 87 E C -0.915 175.110 176.600 -0.959 0.000 0.935 87 E CA -0.600 55.219 56.400 -0.968 0.000 0.775 87 E CB 1.110 29.914 29.700 -1.493 0.000 1.277 87 E HN 0.146 nan 8.360 nan 0.000 0.455 88 D N 0.458 120.425 120.400 -0.721 0.000 2.380 88 D HA 0.075 4.714 4.640 -0.002 0.000 0.212 88 D C -0.411 175.560 176.300 -0.547 0.000 1.021 88 D CA 0.707 54.426 54.000 -0.468 0.000 0.884 88 D CB 1.125 41.770 40.800 -0.257 0.000 1.001 88 D HN 0.331 nan 8.370 nan 0.000 0.506 89 E N -0.491 119.252 120.200 -0.761 0.000 2.234 89 E HA 0.225 4.574 4.350 -0.002 0.000 0.266 89 E C -0.545 175.346 176.600 -1.183 0.000 0.877 89 E CA -0.564 55.361 56.400 -0.792 0.000 0.758 89 E CB 1.711 31.236 29.700 -0.291 0.000 1.170 89 E HN 0.033 nan 8.360 nan 0.000 0.415 90 W N 2.218 122.665 121.300 -1.422 0.000 3.239 90 W HA 0.291 4.950 4.660 -0.001 0.000 0.368 90 W C 1.176 177.455 176.519 -0.401 0.000 1.154 90 W CA 0.292 57.159 57.345 -0.796 0.000 1.860 90 W CB 0.559 29.615 29.460 -0.673 0.000 1.094 90 W HN 0.968 nan 8.180 nan 0.000 0.643 91 G N 1.446 110.151 108.800 -0.158 0.000 2.550 91 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.277 91 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.277 91 G C 0.159 175.210 174.900 0.251 0.000 1.190 91 G CA -0.062 45.094 45.100 0.093 0.000 0.971 91 G HN 0.130 nan 8.290 nan 0.000 0.559 92 K N 0.175 120.719 120.400 0.239 0.000 2.106 92 K HA 0.555 4.874 4.320 -0.002 0.000 0.246 92 K C 1.868 178.713 176.600 0.407 0.000 0.987 92 K CA 0.009 56.473 56.287 0.295 0.000 0.904 92 K CB 0.945 33.556 32.500 0.186 0.000 1.071 92 K HN 0.526 nan 8.250 nan 0.000 0.453 93 T N 1.350 116.173 114.554 0.450 0.000 2.649 93 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 93 T C -1.187 173.671 174.700 0.262 0.000 1.036 93 T CA 1.618 63.942 62.100 0.373 0.000 1.157 93 T CB -1.034 67.937 68.868 0.171 0.000 0.861 93 T HN 0.499 nan 8.240 nan 0.000 0.445 94 P HA -0.036 nan 4.420 nan 0.000 0.217 94 P C 1.214 178.622 177.300 0.180 0.000 1.150 94 P CA 1.036 64.230 63.100 0.157 0.000 0.832 94 P CB -0.097 31.671 31.700 0.112 0.000 0.787 95 D N -0.518 120.000 120.400 0.196 0.000 2.117 95 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 95 D C 1.966 178.404 176.300 0.229 0.000 0.982 95 D CA 1.497 55.609 54.000 0.187 0.000 0.828 95 D CB -0.497 40.405 40.800 0.170 0.000 0.967 95 D HN 0.085 nan 8.370 nan 0.000 0.464 96 A N 1.092 124.097 122.820 0.307 0.000 1.898 96 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 96 A C 2.160 179.915 177.584 0.284 0.000 1.181 96 A CA 1.454 53.659 52.037 0.279 0.000 0.620 96 A CB -0.475 18.810 19.000 0.475 0.000 0.819 96 A HN 0.097 nan 8.150 nan 0.000 0.442 97 M N 0.196 120.009 119.600 0.354 0.000 2.117 97 M HA -0.114 4.365 4.480 -0.002 0.000 0.262 97 M C 1.822 178.273 176.300 0.251 0.000 1.065 97 M CA 1.771 57.278 55.300 0.345 0.000 1.114 97 M CB -0.499 32.233 32.600 0.220 0.000 1.361 97 M HN 0.386 nan 8.290 nan 0.000 0.408 98 K N -0.642 119.874 120.400 0.193 0.000 2.097 98 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 98 K C 1.971 178.651 176.600 0.134 0.000 1.049 98 K CA 1.422 57.799 56.287 0.150 0.000 0.933 98 K CB -0.443 32.134 32.500 0.128 0.000 0.717 98 K HN 0.448 nan 8.250 nan 0.000 0.442 99 A N 1.478 124.377 122.820 0.131 0.000 1.930 99 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 99 A C 2.359 179.970 177.584 0.045 0.000 1.175 99 A CA 1.749 53.835 52.037 0.082 0.000 0.627 99 A CB -0.568 18.481 19.000 0.082 0.000 0.815 99 A HN 0.330 nan 8.150 nan 0.000 0.443 100 A N -0.751 122.139 122.820 0.117 0.000 1.930 100 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 100 A C 2.209 179.929 177.584 0.227 0.000 1.175 100 A CA 1.968 54.149 52.037 0.240 0.000 0.627 100 A CB -0.504 18.841 19.000 0.574 0.000 0.815 100 A HN 0.615 nan 8.150 nan 0.000 0.443 101 M N 0.232 119.951 119.600 0.198 0.000 2.080 101 M HA -0.103 4.376 4.480 -0.002 0.000 0.260 101 M C 2.163 178.529 176.300 0.110 0.000 1.068 101 M CA 2.095 57.487 55.300 0.154 0.000 1.109 101 M CB -0.342 32.338 32.600 0.134 0.000 1.342 101 M HN 0.348 nan 8.290 nan 0.000 0.405 102 A N -0.058 122.816 122.820 0.089 0.000 1.933 102 A HA -0.139 4.181 4.320 -0.002 0.000 0.218 102 A C 2.094 179.701 177.584 0.039 0.000 1.175 102 A CA 1.787 53.860 52.037 0.059 0.000 0.628 102 A CB -1.174 17.857 19.000 0.053 0.000 0.814 102 A HN 0.626 nan 8.150 nan 0.000 0.444 103 L N -0.417 120.823 121.223 0.029 0.000 2.141 103 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 103 L C 2.043 178.926 176.870 0.023 0.000 1.094 103 L CA 2.104 56.935 54.840 -0.014 0.000 0.763 103 L CB -0.476 41.519 42.059 -0.107 0.000 0.908 103 L HN 0.335 nan 8.230 nan 0.000 0.437 104 E N -0.008 120.242 120.200 0.084 0.000 2.076 104 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 104 E C 2.129 178.769 176.600 0.065 0.000 0.979 104 E CA 0.850 57.306 56.400 0.094 0.000 0.807 104 E CB -0.201 29.580 29.700 0.134 0.000 0.761 104 E HN 0.543 nan 8.360 nan 0.000 0.454 105 K N 0.991 121.427 120.400 0.061 0.000 2.152 105 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 105 K C 2.177 178.798 176.600 0.035 0.000 1.048 105 K CA 0.933 57.250 56.287 0.049 0.000 0.933 105 K CB -0.027 32.501 32.500 0.047 0.000 0.721 105 K HN -0.010 nan 8.250 nan 0.000 0.447 106 K N 1.362 121.775 120.400 0.022 0.000 2.031 106 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 106 K C 2.132 178.729 176.600 -0.006 0.000 1.049 106 K CA 0.722 57.012 56.287 0.006 0.000 0.939 106 K CB 0.016 32.511 32.500 -0.008 0.000 0.717 106 K HN 0.051 nan 8.250 nan 0.000 0.438 107 L N 1.299 122.507 121.223 -0.025 0.000 2.046 107 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 107 L C 2.387 179.274 176.870 0.029 0.000 1.077 107 L CA 1.336 56.139 54.840 -0.062 0.000 0.747 107 L CB -0.509 41.469 42.059 -0.135 0.000 0.896 107 L HN 0.332 nan 8.230 nan 0.000 0.432 108 N N -0.070 118.665 118.700 0.059 0.000 2.084 108 N HA -0.268 4.471 4.740 -0.002 0.000 0.190 108 N C 1.856 177.407 175.510 0.069 0.000 1.030 108 N CA 1.438 54.539 53.050 0.085 0.000 0.849 108 N CB -0.060 38.472 38.487 0.075 0.000 1.012 108 N HN 0.130 nan 8.380 nan 0.000 0.423 109 Q N -0.068 119.761 119.800 0.049 0.000 2.181 109 Q HA 0.056 4.395 4.340 -0.002 0.000 0.205 109 Q C 1.759 177.787 176.000 0.048 0.000 0.980 109 Q CA 1.770 57.599 55.803 0.044 0.000 0.862 109 Q CB -0.564 28.193 28.738 0.033 0.000 0.905 109 Q HN 0.462 nan 8.270 nan 0.000 0.429 110 A N -0.233 122.613 122.820 0.043 0.000 1.930 110 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 110 A C 2.036 179.663 177.584 0.072 0.000 1.175 110 A CA 1.187 53.252 52.037 0.046 0.000 0.627 110 A CB -0.597 18.419 19.000 0.026 0.000 0.815 110 A HN 0.439 nan 8.150 nan 0.000 0.443 111 L N -0.556 120.722 121.223 0.093 0.000 2.027 111 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 111 L C 2.563 179.509 176.870 0.126 0.000 1.074 111 L CA 1.059 55.968 54.840 0.116 0.000 0.745 111 L CB -0.557 41.591 42.059 0.148 0.000 0.898 111 L HN 0.367 nan 8.230 nan 0.000 0.433 112 L N -0.432 120.852 121.223 0.102 0.000 2.042 112 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 112 L C 2.263 179.212 176.870 0.131 0.000 1.076 112 L CA 1.210 56.112 54.840 0.103 0.000 0.749 112 L CB -0.757 41.340 42.059 0.064 0.000 0.893 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 D N -0.022 120.435 120.400 0.095 0.000 2.117 113 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 113 D C 2.056 178.405 176.300 0.082 0.000 0.987 113 D CA 1.036 55.083 54.000 0.077 0.000 0.829 113 D CB -0.175 40.656 40.800 0.052 0.000 0.961 113 D HN 0.134 nan 8.370 nan 0.000 0.460 114 L N 0.395 121.674 121.223 0.094 0.000 2.141 114 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 114 L C 2.093 179.024 176.870 0.101 0.000 1.094 114 L CA 1.683 56.572 54.840 0.083 0.000 0.763 114 L CB -0.620 41.489 42.059 0.083 0.000 0.908 114 L HN 0.160 nan 8.230 nan 0.000 0.437 115 H N -0.412 118.697 119.070 0.065 0.000 2.326 115 H HA -0.085 4.470 4.556 -0.002 0.000 0.301 115 H C 1.948 177.310 175.328 0.056 0.000 1.081 115 H CA 1.492 57.583 56.048 0.072 0.000 1.334 115 H CB 0.249 30.055 29.762 0.074 0.000 1.385 115 H HN 0.419 nan 8.280 nan 0.000 0.504 116 A N 1.187 124.087 122.820 0.134 0.000 1.940 116 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 116 A C 2.539 180.124 177.584 0.003 0.000 1.176 116 A CA 1.515 53.595 52.037 0.072 0.000 0.631 116 A CB -0.808 18.245 19.000 0.089 0.000 0.814 116 A HN 0.443 nan 8.150 nan 0.000 0.446 117 L N -0.155 121.070 121.223 0.004 0.000 2.056 117 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 117 L C 2.403 179.252 176.870 -0.035 0.000 1.078 117 L CA 2.162 56.995 54.840 -0.011 0.000 0.749 117 L CB -0.933 41.123 42.059 -0.005 0.000 0.901 117 L HN 0.285 nan 8.230 nan 0.000 0.433 118 G N -1.440 107.324 108.800 -0.060 0.000 2.442 118 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 118 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 118 G C 1.529 176.371 174.900 -0.097 0.000 1.141 118 G CA 0.938 45.994 45.100 -0.074 0.000 0.763 118 G HN 0.492 nan 8.290 nan 0.000 0.554 119 S N 1.287 116.900 115.700 -0.146 0.000 2.343 119 S HA -0.027 4.442 4.470 -0.002 0.000 0.219 119 S C 2.839 177.415 174.600 -0.041 0.000 1.033 119 S CA 1.260 59.402 58.200 -0.097 0.000 1.014 119 S CB -0.627 62.528 63.200 -0.076 0.000 0.915 119 S HN 0.588 nan 8.310 nan 0.000 0.435 120 A N 1.810 124.612 122.820 -0.030 0.000 1.948 120 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 120 A C 1.947 179.522 177.584 -0.015 0.000 1.177 120 A CA 1.309 53.337 52.037 -0.015 0.000 0.636 120 A CB -0.346 18.648 19.000 -0.011 0.000 0.815 120 A HN 0.239 nan 8.150 nan 0.000 0.449 121 R N -0.152 120.336 120.500 -0.020 0.000 2.334 121 R HA 0.046 4.385 4.340 -0.002 0.000 0.220 121 R C 0.562 176.861 176.300 -0.003 0.000 0.917 121 R CA 0.939 57.030 56.100 -0.015 0.000 1.073 121 R CB -1.263 29.024 30.300 -0.023 0.000 1.056 121 R HN 0.835 nan 8.270 nan 0.000 0.506 122 T N -0.896 113.654 114.554 -0.006 0.000 3.803 122 T HA -0.203 4.146 4.350 -0.002 0.000 0.376 122 T C -0.358 174.354 174.700 0.021 0.000 0.761 122 T CA 0.722 62.824 62.100 0.004 0.000 1.962 122 T CB -1.630 67.243 68.868 0.008 0.000 1.780 122 T HN 0.151 nan 8.240 nan 0.000 0.771 123 D N 2.015 122.430 120.400 0.024 0.000 2.479 123 D HA 0.304 4.943 4.640 -0.002 0.000 0.247 123 D C -0.593 175.745 176.300 0.063 0.000 1.119 123 D CA -2.191 51.848 54.000 0.065 0.000 0.922 123 D CB 1.649 42.507 40.800 0.096 0.000 1.014 123 D HN 0.290 nan 8.370 nan 0.000 0.510 124 P HA -0.176 nan 4.420 nan 0.000 0.219 124 P C 1.399 178.755 177.300 0.094 0.000 1.150 124 P CA 0.784 63.922 63.100 0.063 0.000 0.814 124 P CB 0.377 32.111 31.700 0.057 0.000 0.787 125 H N 0.676 119.775 119.070 0.049 0.000 2.293 125 H HA -0.108 4.447 4.556 -0.002 0.000 0.300 125 H C 2.020 177.416 175.328 0.113 0.000 1.082 125 H CA 1.392 57.479 56.048 0.065 0.000 1.308 125 H CB -0.717 29.053 29.762 0.013 0.000 1.375 125 H HN -0.050 nan 8.280 nan 0.000 0.495 126 L N 0.788 122.184 121.223 0.288 0.000 1.990 126 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 126 L C 2.898 179.917 176.870 0.247 0.000 1.072 126 L CA 2.018 57.009 54.840 0.252 0.000 0.755 126 L CB -1.216 40.952 42.059 0.181 0.000 0.889 126 L HN 0.332 nan 8.230 nan 0.000 0.432 127 C N -0.212 119.168 119.300 0.134 0.000 2.413 127 C HA -0.173 4.286 4.460 -0.002 0.000 0.277 127 C C 2.473 177.606 174.990 0.238 0.000 1.265 127 C CA 1.088 60.193 59.018 0.145 0.000 1.752 127 C CB -1.216 26.497 27.740 -0.047 0.000 1.998 127 C HN 0.744 nan 8.230 nan 0.000 0.489 128 D N -0.282 120.195 120.400 0.129 0.000 2.084 128 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 128 D C 1.876 178.225 176.300 0.080 0.000 0.985 128 D CA 1.096 55.131 54.000 0.058 0.000 0.826 128 D CB -0.400 40.373 40.800 -0.044 0.000 0.978 128 D HN 0.450 nan 8.370 nan 0.000 0.456 129 F N 0.851 120.790 119.950 -0.020 0.000 2.087 129 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 129 F C 1.913 177.880 175.800 0.278 0.000 1.100 129 F CA 1.590 59.668 58.000 0.129 0.000 1.226 129 F CB -0.251 38.854 39.000 0.174 0.000 0.983 129 F HN 0.032 nan 8.300 nan 0.000 0.479 130 L N -0.172 121.293 121.223 0.403 0.000 2.027 130 L HA -0.170 4.169 4.340 -0.002 0.000 0.206 130 L C 2.413 179.402 176.870 0.197 0.000 1.074 130 L CA 1.660 56.718 54.840 0.363 0.000 0.745 130 L CB -0.921 41.366 42.059 0.380 0.000 0.898 130 L HN 0.154 nan 8.230 nan 0.000 0.433 131 E N -0.301 119.970 120.200 0.117 0.000 2.110 131 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 131 E C 2.093 178.640 176.600 -0.087 0.000 0.988 131 E CA 1.797 58.200 56.400 0.005 0.000 0.804 131 E CB -0.121 29.583 29.700 0.008 0.000 0.745 131 E HN 0.466 nan 8.360 nan 0.000 0.458 132 T N 0.232 114.672 114.554 -0.190 0.000 2.668 132 T HA -0.104 4.245 4.350 -0.002 0.000 0.262 132 T C 1.548 175.923 174.700 -0.542 0.000 1.045 132 T CA 1.143 62.983 62.100 -0.433 0.000 1.152 132 T CB -0.204 68.231 68.868 -0.722 0.000 0.864 132 T HN 0.291 nan 8.240 nan 0.000 0.419 133 H N -1.093 117.778 119.070 -0.331 0.000 2.595 133 H HA 0.280 4.835 4.556 -0.002 0.000 0.265 133 H C 1.243 176.111 175.328 -0.767 0.000 0.953 133 H CA 0.497 56.193 56.048 -0.586 0.000 1.197 133 H CB 0.244 29.481 29.762 -0.876 0.000 1.438 133 H HN 0.376 nan 8.280 nan 0.000 0.531 134 F N -0.162 119.746 119.950 -0.069 0.000 2.532 134 F HA 0.131 4.657 4.527 -0.001 0.000 0.276 134 F C 2.336 178.146 175.800 0.018 0.000 0.911 134 F CA -0.154 57.847 58.000 0.002 0.000 1.196 134 F CB -0.378 38.653 39.000 0.052 0.000 1.087 134 F HN -0.146 nan 8.300 nan 0.000 0.775 135 L N 0.495 121.835 121.223 0.195 0.000 2.051 135 L HA -0.287 4.052 4.340 -0.002 0.000 0.214 135 L C 1.947 178.841 176.870 0.041 0.000 1.076 135 L CA 2.054 56.950 54.840 0.094 0.000 0.758 135 L CB -0.520 41.553 42.059 0.024 0.000 0.890 135 L HN 0.210 nan 8.230 nan 0.000 0.433 136 D N -0.777 119.623 120.400 -0.000 0.000 2.162 136 D HA -0.151 4.489 4.640 -0.002 0.000 0.203 136 D C 2.127 178.420 176.300 -0.011 0.000 0.967 136 D CA 0.684 54.672 54.000 -0.020 0.000 0.840 136 D CB 0.180 40.950 40.800 -0.049 0.000 0.972 136 D HN 0.135 nan 8.370 nan 0.000 0.482 137 E N 0.638 120.827 120.200 -0.017 0.000 2.085 137 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 137 E C 2.017 178.637 176.600 0.033 0.000 0.994 137 E CA 0.807 57.198 56.400 -0.014 0.000 0.801 137 E CB -0.201 29.469 29.700 -0.050 0.000 0.743 137 E HN 0.396 nan 8.360 nan 0.000 0.453 138 E N 0.512 120.759 120.200 0.078 0.000 2.051 138 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 138 E C 2.373 179.010 176.600 0.063 0.000 0.991 138 E CA 0.601 57.060 56.400 0.098 0.000 0.799 138 E CB -0.446 29.335 29.700 0.135 0.000 0.748 138 E HN 0.093 nan 8.360 nan 0.000 0.449 139 V N 1.506 121.445 119.914 0.043 0.000 2.407 139 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 139 V C 2.293 178.396 176.094 0.015 0.000 1.055 139 V CA 1.712 64.027 62.300 0.025 0.000 1.049 139 V CB -0.377 31.452 31.823 0.011 0.000 0.662 139 V HN 0.213 nan 8.190 nan 0.000 0.455 140 K N -0.511 119.894 120.400 0.008 0.000 2.001 140 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 140 K C 2.140 178.745 176.600 0.007 0.000 1.048 140 K CA 1.320 57.605 56.287 -0.003 0.000 0.932 140 K CB -0.424 32.067 32.500 -0.014 0.000 0.715 140 K HN 0.246 nan 8.250 nan 0.000 0.437 141 L N 1.976 123.213 121.223 0.023 0.000 2.012 141 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 141 L C 1.940 178.848 176.870 0.064 0.000 1.073 141 L CA 1.583 56.450 54.840 0.044 0.000 0.748 141 L CB -0.426 41.662 42.059 0.049 0.000 0.891 141 L HN 0.189 nan 8.230 nan 0.000 0.431 142 I N -0.564 120.043 120.570 0.060 0.000 2.163 142 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 142 I C 2.465 178.607 176.117 0.042 0.000 1.085 142 I CA 1.558 62.896 61.300 0.064 0.000 1.347 142 I CB -0.430 37.604 38.000 0.057 0.000 1.044 142 I HN 0.263 nan 8.210 nan 0.000 0.408 143 K N 1.732 122.141 120.400 0.016 0.000 2.097 143 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 143 K C 2.004 178.580 176.600 -0.040 0.000 1.049 143 K CA 1.612 57.892 56.287 -0.011 0.000 0.933 143 K CB -0.227 32.261 32.500 -0.019 0.000 0.717 143 K HN 0.101 nan 8.250 nan 0.000 0.442 144 K N -0.293 120.085 120.400 -0.037 0.000 2.026 144 K HA -0.070 4.249 4.320 -0.002 0.000 0.208 144 K C 2.085 178.614 176.600 -0.117 0.000 1.048 144 K CA 1.766 57.992 56.287 -0.102 0.000 0.929 144 K CB -0.098 32.387 32.500 -0.025 0.000 0.713 144 K HN 0.158 nan 8.250 nan 0.000 0.439 145 M N -0.507 119.127 119.600 0.056 0.000 2.099 145 M HA -0.074 4.405 4.480 -0.002 0.000 0.262 145 M C 2.220 178.569 176.300 0.081 0.000 1.067 145 M CA 1.777 57.165 55.300 0.148 0.000 1.124 145 M CB -0.348 32.374 32.600 0.204 0.000 1.353 145 M HN 0.359 nan 8.290 nan 0.000 0.410 146 G N -0.043 108.781 108.800 0.041 0.000 2.450 146 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 146 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 146 G C 1.065 175.960 174.900 -0.010 0.000 1.130 146 G CA 1.253 46.369 45.100 0.026 0.000 0.760 146 G HN 0.339 nan 8.290 nan 0.000 0.557 147 D N -0.179 120.175 120.400 -0.078 0.000 2.097 147 D HA -0.065 4.574 4.640 -0.002 0.000 0.197 147 D C 2.265 178.505 176.300 -0.101 0.000 0.984 147 D CA 0.716 54.639 54.000 -0.129 0.000 0.826 147 D CB -0.332 40.328 40.800 -0.233 0.000 0.973 147 D HN 0.247 nan 8.370 nan 0.000 0.460 148 H N 0.590 119.617 119.070 -0.070 0.000 2.267 148 H HA -0.074 4.481 4.556 -0.002 0.000 0.297 148 H C 2.515 177.817 175.328 -0.042 0.000 1.080 148 H CA 0.723 56.710 56.048 -0.102 0.000 1.278 148 H CB -0.760 28.892 29.762 -0.184 0.000 1.365 148 H HN 0.146 nan 8.280 nan 0.000 0.489 149 L N -0.033 121.271 121.223 0.135 0.000 2.021 149 L HA -0.262 4.077 4.340 -0.002 0.000 0.215 149 L C 2.595 179.527 176.870 0.103 0.000 1.074 149 L CA 1.953 56.862 54.840 0.115 0.000 0.760 149 L CB -0.722 41.402 42.059 0.108 0.000 0.889 149 L HN 0.280 nan 8.230 nan 0.000 0.433 150 T N -0.861 113.724 114.554 0.052 0.000 2.821 150 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 150 T C 1.720 176.437 174.700 0.028 0.000 1.046 150 T CA 1.162 63.268 62.100 0.010 0.000 1.139 150 T CB -0.185 68.664 68.868 -0.032 0.000 0.871 150 T HN 0.323 nan 8.240 nan 0.000 0.454 151 N N 0.955 119.679 118.700 0.039 0.000 2.216 151 N HA 0.077 4.816 4.740 -0.002 0.000 0.183 151 N C 1.904 177.453 175.510 0.064 0.000 1.017 151 N CA 0.719 53.794 53.050 0.041 0.000 0.861 151 N CB -0.224 38.286 38.487 0.038 0.000 0.986 151 N HN 0.353 nan 8.380 nan 0.000 0.428 152 L N 0.541 121.812 121.223 0.080 0.000 1.994 152 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 152 L C 2.516 179.460 176.870 0.124 0.000 1.071 152 L CA 1.173 56.060 54.840 0.077 0.000 0.745 152 L CB -0.826 41.274 42.059 0.069 0.000 0.892 152 L HN 0.261 nan 8.230 nan 0.000 0.431 153 H N 0.902 119.990 119.070 0.031 0.000 2.492 153 H HA -0.197 4.358 4.556 -0.002 0.000 0.296 153 H C 2.257 177.598 175.328 0.022 0.000 1.095 153 H CA 1.690 57.757 56.048 0.030 0.000 1.281 153 H CB 0.011 29.792 29.762 0.031 0.000 1.374 153 H HN 0.237 nan 8.280 nan 0.000 0.545 154 R N 0.237 120.870 120.500 0.222 0.000 2.119 154 R HA 0.037 4.376 4.340 -0.002 0.000 0.222 154 R C 1.614 177.974 176.300 0.098 0.000 1.088 154 R CA 0.423 56.605 56.100 0.137 0.000 0.984 154 R CB -0.062 30.271 30.300 0.056 0.000 0.884 154 R HN 0.270 nan 8.270 nan 0.000 0.447 155 L N 1.119 122.388 121.223 0.077 0.000 2.855 155 L HA 0.071 4.410 4.340 -0.002 0.000 0.257 155 L C 1.332 178.227 176.870 0.042 0.000 1.206 155 L CA 0.061 54.930 54.840 0.048 0.000 1.042 155 L CB -0.166 41.913 42.059 0.034 0.000 1.321 155 L HN 0.403 nan 8.230 nan 0.000 0.417 156 G N -0.537 108.294 108.800 0.052 0.000 2.651 156 G HA2 0.242 4.201 3.960 -0.002 0.000 0.226 156 G HA3 0.242 4.201 3.960 -0.002 0.000 0.226 156 G C 0.927 175.845 174.900 0.030 0.000 1.542 156 G CA 0.611 45.730 45.100 0.030 0.000 0.868 156 G HN 0.386 nan 8.290 nan 0.000 0.588 157 G N 1.116 109.941 108.800 0.040 0.000 3.152 157 G HA2 0.455 4.414 3.960 -0.002 0.000 0.157 157 G HA3 0.455 4.414 3.960 -0.002 0.000 0.157 157 G C -0.815 174.103 174.900 0.029 0.000 1.786 157 G CA 0.362 45.482 45.100 0.033 0.000 1.055 157 G HN 0.524 nan 8.290 nan 0.000 0.528 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.112 63.100 0.021 0.000 0.800 158 P CB 0.000 31.711 31.700 0.019 0.000 0.726