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 2but_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAR GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 L N 2.434 123.654 121.223 -0.004 0.000 2.344 5 L HA 0.532 4.872 4.340 0.000 0.000 0.272 5 L C 0.118 176.987 176.870 -0.002 0.000 1.035 5 L CA -0.545 54.292 54.840 -0.004 0.000 0.807 5 L CB 0.945 43.000 42.059 -0.005 0.000 1.237 5 L HN 0.327 nan 8.230 nan 0.000 0.442 6 K N 0.864 121.264 120.400 -0.001 0.000 2.174 6 K HA 0.247 4.567 4.320 0.000 0.000 0.275 6 K C -0.259 176.342 176.600 0.001 0.000 1.015 6 K CA -0.689 55.599 56.287 0.001 0.000 0.933 6 K CB 1.136 33.638 32.500 0.002 0.000 1.025 6 K HN 0.570 nan 8.250 nan 0.000 0.463 7 E N 1.363 121.565 120.200 0.003 0.000 2.437 7 E HA -0.052 4.298 4.350 0.000 0.000 0.263 7 E C -0.679 175.924 176.600 0.004 0.000 1.030 7 E CA 0.157 56.559 56.400 0.004 0.000 0.934 7 E CB 0.607 30.313 29.700 0.010 0.000 0.943 7 E HN 0.335 nan 8.360 nan 0.000 0.444 8 T N 6.189 120.744 114.554 0.001 0.000 2.902 8 T HA 0.115 4.465 4.350 0.000 0.000 0.301 8 T C -2.061 172.642 174.700 0.006 0.000 1.012 8 T CA -0.987 61.114 62.100 0.000 0.000 1.151 8 T CB 0.471 69.337 68.868 -0.004 0.000 0.946 8 T HN 0.423 nan 8.240 nan 0.000 0.542 9 P HA 0.210 nan 4.420 nan 0.000 0.275 9 P C -0.177 177.129 177.300 0.010 0.000 1.228 9 P CA -0.476 62.630 63.100 0.009 0.000 0.786 9 P CB 0.691 32.395 31.700 0.007 0.000 0.927 10 S N 1.638 117.349 115.700 0.019 0.000 2.593 10 S HA 0.204 4.674 4.470 0.000 0.000 0.269 10 S C -0.333 174.274 174.600 0.012 0.000 1.334 10 S CA -0.281 57.933 58.200 0.023 0.000 1.015 10 S CB -0.105 63.121 63.200 0.043 0.000 0.912 10 S HN 0.391 nan 8.310 nan 0.000 0.541 11 Q N 1.177 120.981 119.800 0.007 0.000 2.416 11 Q HA 0.260 4.600 4.340 0.000 0.000 0.281 11 Q C -0.456 175.544 176.000 -0.001 0.000 1.067 11 Q CA -0.619 55.184 55.803 -0.001 0.000 0.809 11 Q CB 1.559 30.291 28.738 -0.009 0.000 1.418 11 Q HN 0.791 nan 8.270 nan 0.000 0.411 12 T N -0.449 114.102 114.554 -0.005 0.000 2.906 12 T HA 0.079 4.429 4.350 0.000 0.000 0.320 12 T C 1.384 176.068 174.700 -0.026 0.000 1.088 12 T CA 1.043 63.140 62.100 -0.005 0.000 1.120 12 T CB 0.342 69.198 68.868 -0.020 0.000 1.000 12 T HN 0.703 nan 8.240 nan 0.000 0.550 13 G N 2.054 110.837 108.800 -0.028 0.000 2.443 13 G HA2 0.375 4.335 3.960 0.000 0.000 0.219 13 G HA3 0.375 4.335 3.960 0.000 0.000 0.219 13 G C 0.950 175.805 174.900 -0.076 0.000 1.131 13 G CA 0.516 45.567 45.100 -0.082 0.000 0.775 13 G HN 1.560 nan 8.290 nan 0.000 0.547 14 G N -0.167 108.589 108.800 -0.074 0.000 2.829 14 G HA2 -0.122 3.838 3.960 0.000 0.000 0.628 14 G HA3 -0.122 3.838 3.960 0.000 0.000 0.628 14 G C -0.981 173.805 174.900 -0.190 0.000 1.412 14 G CA -0.035 44.999 45.100 -0.111 0.000 0.864 14 G HN 0.181 nan 8.290 nan 0.000 0.544 15 P HA -0.023 nan 4.420 nan 0.000 0.226 15 P C 0.546 177.537 177.300 -0.516 0.000 1.153 15 P CA 1.538 64.330 63.100 -0.513 0.000 0.777 15 P CB -0.015 31.228 31.700 -0.761 0.000 0.794 16 Y N -1.506 118.805 120.300 0.018 0.000 2.658 16 Y HA 0.185 4.735 4.550 -0.000 0.000 0.276 16 Y C 2.144 178.043 175.900 -0.002 0.000 1.167 16 Y CA -0.790 57.351 58.100 0.069 0.000 1.230 16 Y CB -0.877 37.613 38.460 0.050 0.000 1.144 16 Y HN -0.258 nan 8.280 nan 0.000 0.529 17 V N 0.332 120.195 119.914 -0.084 0.000 2.636 17 V HA -0.378 3.742 4.120 0.000 0.000 0.258 17 V C 1.722 177.738 176.094 -0.131 0.000 1.092 17 V CA 2.398 64.609 62.300 -0.149 0.000 1.110 17 V CB -0.292 31.394 31.823 -0.229 0.000 0.685 17 V HN 0.587 nan 8.190 nan 0.000 0.481 18 H N -0.468 118.694 119.070 0.154 0.000 2.423 18 H HA -0.058 4.498 4.556 0.000 0.000 0.297 18 H C 2.140 177.548 175.328 0.134 0.000 1.075 18 H CA 1.945 58.089 56.048 0.160 0.000 1.342 18 H CB -0.261 29.642 29.762 0.234 0.000 1.395 18 H HN 0.445 nan 8.280 nan 0.000 0.530 19 I N 0.177 120.891 120.570 0.241 0.000 2.163 19 I HA -0.213 3.957 4.170 0.000 0.000 0.243 19 I C 2.597 178.781 176.117 0.112 0.000 1.085 19 I CA 1.612 62.999 61.300 0.146 0.000 1.347 19 I CB -0.309 37.751 38.000 0.099 0.000 1.044 19 I HN 0.420 nan 8.210 nan 0.000 0.408 20 G N -0.229 108.634 108.800 0.105 0.000 2.603 20 G HA2 0.075 4.035 3.960 0.000 0.000 0.214 20 G HA3 0.075 4.035 3.960 0.000 0.000 0.214 20 G C 1.505 176.486 174.900 0.136 0.000 1.140 20 G CA 0.044 45.208 45.100 0.107 0.000 0.800 20 G HN 0.256 nan 8.290 nan 0.000 0.533 21 L N -0.860 120.435 121.223 0.119 0.000 2.609 21 L HA 0.453 4.793 4.340 0.000 0.000 0.230 21 L C 0.659 177.637 176.870 0.180 0.000 1.087 21 L CA 0.314 55.237 54.840 0.137 0.000 0.874 21 L CB 0.464 42.570 42.059 0.078 0.000 1.114 21 L HN 0.045 nan 8.230 nan 0.000 0.488 22 L N 1.182 122.515 121.223 0.183 0.000 2.669 22 L HA 0.226 4.566 4.340 0.000 0.000 0.273 22 L C -1.535 175.424 176.870 0.149 0.000 1.441 22 L CA -0.878 54.064 54.840 0.170 0.000 0.745 22 L CB 1.042 43.204 42.059 0.172 0.000 1.044 22 L HN -0.169 nan 8.230 nan 0.000 0.523 23 P HA -0.254 nan 4.420 nan 0.000 0.218 23 P C 1.040 178.364 177.300 0.039 0.000 1.150 23 P CA 1.425 64.565 63.100 0.067 0.000 0.841 23 P CB 0.180 31.866 31.700 -0.023 0.000 0.784 24 K N 0.239 120.663 120.400 0.041 0.000 2.097 24 K HA -0.162 4.158 4.320 0.000 0.000 0.206 24 K C 2.222 178.818 176.600 -0.007 0.000 1.049 24 K CA 1.125 57.420 56.287 0.013 0.000 0.933 24 K CB -0.871 31.636 32.500 0.012 0.000 0.717 24 K HN 0.320 nan 8.250 nan 0.000 0.442 25 Q N 0.452 120.245 119.800 -0.011 0.000 2.291 25 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 25 Q C 1.321 177.300 176.000 -0.034 0.000 0.970 25 Q CA 1.103 56.847 55.803 -0.098 0.000 0.876 25 Q CB 0.084 28.724 28.738 -0.164 0.000 0.935 25 Q HN 0.318 nan 8.270 nan 0.000 0.455 26 A N -0.003 122.855 122.820 0.062 0.000 2.345 26 A HA 0.108 4.428 4.320 0.000 0.000 0.225 26 A C 0.002 177.620 177.584 0.057 0.000 1.243 26 A CA 0.001 52.106 52.037 0.112 0.000 0.875 26 A CB 0.192 19.281 19.000 0.148 0.000 0.929 26 A HN 0.516 nan 8.150 nan 0.000 0.502 27 N N -0.568 118.147 118.700 0.026 0.000 2.754 27 N HA -0.145 4.595 4.740 0.000 0.000 0.248 27 N C -0.582 174.922 175.510 -0.009 0.000 1.093 27 N CA 1.178 54.232 53.050 0.007 0.000 0.699 27 N CB -1.429 37.066 38.487 0.013 0.000 1.016 27 N HN 0.622 nan 8.380 nan 0.000 0.552 28 I N 0.820 121.379 120.570 -0.020 0.000 2.362 28 I HA 0.184 4.354 4.170 0.000 0.000 0.289 28 I C 0.328 176.396 176.117 -0.081 0.000 0.994 28 I CA -0.354 60.913 61.300 -0.057 0.000 1.158 28 I CB 1.353 39.307 38.000 -0.076 0.000 1.315 28 I HN -0.103 nan 8.210 nan 0.000 0.451 29 E N 5.734 125.887 120.200 -0.079 0.000 2.103 29 E HA 0.201 4.551 4.350 0.000 0.000 0.254 29 E C 0.532 177.062 176.600 -0.117 0.000 0.940 29 E CA -0.193 56.162 56.400 -0.074 0.000 0.771 29 E CB 1.224 30.905 29.700 -0.031 0.000 1.153 29 E HN 0.635 nan 8.360 nan 0.000 0.428 30 V N -0.690 119.081 119.914 -0.239 0.000 3.484 30 V HA 0.293 4.413 4.120 0.000 0.000 0.252 30 V C 0.329 176.318 176.094 -0.176 0.000 1.282 30 V CA 0.070 62.187 62.300 -0.304 0.000 1.104 30 V CB -0.034 31.432 31.823 -0.595 0.000 0.868 30 V HN 0.192 nan 8.190 nan 0.000 0.457 31 F N 1.485 121.453 119.950 0.029 0.000 2.425 31 F HA 0.611 5.138 4.527 -0.000 0.000 0.331 31 F C 1.486 177.311 175.800 0.042 0.000 1.085 31 F CA -1.397 56.627 58.000 0.040 0.000 1.028 31 F CB 1.713 40.740 39.000 0.045 0.000 1.177 31 F HN 0.013 nan 8.300 nan 0.000 0.487 32 E N 0.652 121.015 120.200 0.273 0.000 2.086 32 E HA -0.143 4.208 4.350 0.000 0.000 0.190 32 E C -0.152 176.558 176.600 0.184 0.000 0.975 32 E CA 0.610 57.117 56.400 0.177 0.000 0.813 32 E CB 0.074 29.859 29.700 0.141 0.000 0.768 32 E HN 0.620 nan 8.360 nan 0.000 0.457 33 H N 0.722 119.857 119.070 0.109 0.000 2.519 33 H HA 0.322 4.878 4.556 0.000 0.000 0.316 33 H C -1.117 174.272 175.328 0.102 0.000 1.065 33 H CA -0.594 55.501 56.048 0.078 0.000 1.264 33 H CB 0.450 30.229 29.762 0.028 0.000 1.413 33 H HN -0.006 nan 8.280 nan 0.000 0.465 34 N N 5.567 124.069 118.700 -0.329 0.000 2.362 34 N HA 0.224 4.965 4.740 0.000 0.000 0.298 34 N C -0.693 174.707 175.510 -0.184 0.000 1.048 34 N CA -0.631 52.349 53.050 -0.116 0.000 0.858 34 N CB 2.222 40.721 38.487 0.019 0.000 1.218 34 N HN 0.476 nan 8.380 nan 0.000 0.488 35 L N 1.740 122.979 121.223 0.028 0.000 2.397 35 L HA 0.262 4.602 4.340 0.000 0.000 0.271 35 L C 0.452 177.404 176.870 0.136 0.000 1.148 35 L CA -0.149 54.791 54.840 0.167 0.000 0.825 35 L CB 0.419 42.703 42.059 0.374 0.000 1.117 35 L HN 0.693 nan 8.230 nan 0.000 0.456 36 D N 0.258 120.732 120.400 0.122 0.000 3.057 36 D HA 0.098 4.738 4.640 0.000 0.000 0.328 36 D C -0.164 176.165 176.300 0.048 0.000 1.317 36 D CA -0.630 53.405 54.000 0.058 0.000 0.973 36 D CB 0.226 41.048 40.800 0.038 0.000 1.424 36 D HN 0.382 nan 8.370 nan 0.000 0.569 37 N N -0.824 117.908 118.700 0.054 0.000 2.276 37 N HA 0.027 4.767 4.740 0.000 0.000 0.212 37 N C -0.826 174.819 175.510 0.225 0.000 1.127 37 N CA -0.314 52.826 53.050 0.150 0.000 0.834 37 N CB -0.485 37.909 38.487 -0.156 0.000 1.014 37 N HN 0.488 nan 8.380 nan 0.000 0.491 38 N N 0.660 119.452 118.700 0.154 0.000 2.511 38 N HA 0.194 4.934 4.740 0.000 0.000 0.249 38 N C -0.335 175.271 175.510 0.159 0.000 0.971 38 N CA -0.439 52.703 53.050 0.154 0.000 0.938 38 N CB 0.759 39.314 38.487 0.113 0.000 1.131 38 N HN -0.070 nan 8.380 nan 0.000 0.505 39 L N 3.426 124.758 121.223 0.180 0.000 2.607 39 L HA 0.224 4.564 4.340 0.000 0.000 0.228 39 L C -0.079 176.948 176.870 0.263 0.000 1.123 39 L CA 0.302 55.245 54.840 0.173 0.000 0.890 39 L CB 0.495 42.641 42.059 0.146 0.000 1.103 39 L HN 0.364 nan 8.230 nan 0.000 0.468 40 V N 0.319 120.362 119.914 0.215 0.000 2.383 40 V HA 0.282 4.402 4.120 0.000 0.000 0.275 40 V C 0.172 176.356 176.094 0.150 0.000 1.036 40 V CA -0.635 61.778 62.300 0.188 0.000 0.889 40 V CB 1.001 32.904 31.823 0.132 0.000 0.985 40 V HN 0.246 nan 8.190 nan 0.000 0.459 41 Q N 2.188 122.079 119.800 0.151 0.000 2.195 41 Q HA 0.270 4.610 4.340 0.000 0.000 0.250 41 Q C 0.863 176.915 176.000 0.086 0.000 0.988 41 Q CA -0.698 55.176 55.803 0.118 0.000 0.911 41 Q CB 1.327 30.141 28.738 0.127 0.000 1.258 41 Q HN 0.827 nan 8.270 nan 0.000 0.475 42 D N 0.466 120.907 120.400 0.068 0.000 2.123 42 D HA -0.198 4.442 4.640 0.000 0.000 0.196 42 D C 0.417 176.740 176.300 0.039 0.000 0.992 42 D CA 1.449 55.478 54.000 0.048 0.000 0.833 42 D CB -0.146 40.679 40.800 0.042 0.000 0.954 42 D HN 0.361 nan 8.370 nan 0.000 0.455 43 N N -0.144 118.581 118.700 0.043 0.000 2.322 43 N HA 0.029 4.769 4.740 0.000 0.000 0.194 43 N C -0.455 175.069 175.510 0.024 0.000 1.126 43 N CA 0.147 53.214 53.050 0.029 0.000 0.845 43 N CB 0.386 38.891 38.487 0.030 0.000 0.976 43 N HN 0.092 nan 8.380 nan 0.000 0.475 44 T N 1.341 115.917 114.554 0.037 0.000 2.916 44 T HA 0.061 4.411 4.350 0.000 0.000 0.303 44 T C 0.503 175.174 174.700 -0.049 0.000 1.025 44 T CA 0.081 62.190 62.100 0.015 0.000 1.142 44 T CB 0.718 69.626 68.868 0.066 0.000 0.947 44 T HN 0.154 nan 8.240 nan 0.000 0.544 45 Q N 1.001 120.737 119.800 -0.107 0.000 2.260 45 Q HA 0.579 4.919 4.340 0.000 0.000 0.242 45 Q C 0.723 176.614 176.000 -0.181 0.000 0.932 45 Q CA -0.361 55.367 55.803 -0.125 0.000 0.891 45 Q CB 1.415 30.078 28.738 -0.125 0.000 1.222 45 Q HN 1.032 nan 8.270 nan 0.000 0.453 46 G N 0.776 109.493 108.800 -0.138 0.000 2.479 46 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 46 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 46 G C -1.342 173.493 174.900 -0.109 0.000 1.295 46 G CA -0.836 44.174 45.100 -0.149 0.000 0.922 46 G HN 0.692 nan 8.290 nan 0.000 0.582 47 Q N -0.187 119.549 119.800 -0.107 0.000 2.288 47 Q HA 0.711 5.051 4.340 0.000 0.000 0.258 47 Q C 0.243 176.211 176.000 -0.055 0.000 0.957 47 Q CA -0.500 55.259 55.803 -0.073 0.000 0.919 47 Q CB 1.033 29.730 28.738 -0.068 0.000 1.185 47 Q HN 0.518 nan 8.270 nan 0.000 0.408 48 R N 2.740 123.226 120.500 -0.025 0.000 2.491 48 R HA 0.427 4.767 4.340 0.000 0.000 0.283 48 R C -0.218 176.098 176.300 0.027 0.000 1.072 48 R CA 0.205 56.311 56.100 0.009 0.000 1.048 48 R CB 0.342 30.653 30.300 0.019 0.000 0.983 48 R HN 0.793 nan 8.270 nan 0.000 0.450 49 I N -2.038 118.574 120.570 0.070 0.000 2.994 49 I HA 0.603 4.773 4.170 0.000 0.000 0.306 49 I C -0.854 175.358 176.117 0.157 0.000 1.195 49 I CA -1.309 60.060 61.300 0.116 0.000 1.001 49 I CB 2.498 40.627 38.000 0.214 0.000 1.244 49 I HN 0.414 nan 8.210 nan 0.000 0.437 50 R N 3.333 123.933 120.500 0.166 0.000 2.494 50 R HA 0.711 5.051 4.340 0.000 0.000 0.305 50 R C -1.993 174.465 176.300 0.263 0.000 0.959 50 R CA -0.722 55.490 56.100 0.186 0.000 0.864 50 R CB 1.938 32.306 30.300 0.113 0.000 1.159 50 R HN 0.759 nan 8.270 nan 0.000 0.446 51 L N 4.296 125.718 121.223 0.332 0.000 2.313 51 L HA 0.487 4.828 4.340 0.000 0.000 0.283 51 L C -1.125 175.902 176.870 0.263 0.000 1.013 51 L CA 0.046 55.123 54.840 0.394 0.000 0.816 51 L CB 1.389 43.750 42.059 0.502 0.000 1.236 51 L HN 0.871 nan 8.230 nan 0.000 0.419 52 E N 3.366 123.575 120.200 0.016 0.000 2.412 52 E HA 0.888 5.238 4.350 0.000 0.000 0.279 52 E C -0.941 175.204 176.600 -0.760 0.000 0.984 52 E CA -0.792 55.341 56.400 -0.445 0.000 0.788 52 E CB 1.894 31.528 29.700 -0.111 0.000 1.277 52 E HN 0.790 nan 8.360 nan 0.000 0.455 53 G N 0.402 108.331 108.800 -1.451 0.000 2.348 53 G HA2 0.356 4.316 3.960 0.000 0.000 0.296 53 G HA3 0.356 4.316 3.960 0.000 0.000 0.296 53 G C -1.687 172.366 174.900 -1.410 0.000 1.258 53 G CA -0.687 43.738 45.100 -1.124 0.000 0.868 53 G HN 0.494 nan 8.290 nan 0.000 0.488 54 Q N -1.452 117.911 119.800 -0.728 0.000 2.495 54 Q HA 0.657 4.997 4.340 0.000 0.000 0.287 54 Q C -1.356 174.476 176.000 -0.281 0.000 1.078 54 Q CA -0.930 54.515 55.803 -0.596 0.000 0.793 54 Q CB 3.309 31.459 28.738 -0.981 0.000 1.459 54 Q HN 0.424 nan 8.270 nan 0.000 0.422 55 V N 1.722 121.461 119.914 -0.291 0.000 2.417 55 V HA 0.524 4.644 4.120 0.000 0.000 0.291 55 V C -1.104 174.721 176.094 -0.448 0.000 1.024 55 V CA -0.529 61.651 62.300 -0.199 0.000 0.861 55 V CB 0.699 32.501 31.823 -0.035 0.000 0.985 55 V HN 0.528 nan 8.190 nan 0.000 0.436 56 F N 2.947 122.916 119.950 0.030 0.000 2.480 56 F HA 0.579 5.106 4.527 0.000 0.000 0.329 56 F C 0.439 176.248 175.800 0.016 0.000 1.091 56 F CA -0.971 57.037 58.000 0.013 0.000 0.972 56 F CB 1.489 40.484 39.000 -0.008 0.000 1.150 56 F HN 0.671 nan 8.300 nan 0.000 0.467 57 D N 0.400 120.917 120.400 0.195 0.000 2.506 57 D HA 0.262 4.902 4.640 0.000 0.000 0.272 57 D C 1.406 177.765 176.300 0.099 0.000 1.214 57 D CA -0.573 53.492 54.000 0.107 0.000 1.067 57 D CB 0.177 41.016 40.800 0.064 0.000 1.117 57 D HN 0.582 nan 8.370 nan 0.000 0.578 58 G N -1.074 107.759 108.800 0.055 0.000 2.498 58 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 58 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 58 G C 1.311 176.227 174.900 0.026 0.000 1.119 58 G CA 0.263 45.383 45.100 0.034 0.000 0.766 58 G HN 0.409 nan 8.290 nan 0.000 0.552 59 L N -0.169 121.077 121.223 0.038 0.000 2.607 59 L HA 0.279 4.619 4.340 0.000 0.000 0.228 59 L C 1.911 178.798 176.870 0.029 0.000 1.123 59 L CA 0.386 55.242 54.840 0.026 0.000 0.890 59 L CB 0.200 42.277 42.059 0.029 0.000 1.103 59 L HN 0.321 nan 8.230 nan 0.000 0.468 60 G N 0.673 109.505 108.800 0.053 0.000 2.136 60 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 60 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 60 G C 0.081 175.088 174.900 0.179 0.000 0.989 60 G CA -0.191 44.923 45.100 0.023 0.000 0.682 60 G HN 0.211 nan 8.290 nan 0.000 0.522 61 L N 1.630 122.986 121.223 0.222 0.000 2.325 61 L HA 0.479 4.819 4.340 0.000 0.000 0.279 61 L C -1.614 175.417 176.870 0.269 0.000 1.054 61 L CA -2.319 52.664 54.840 0.238 0.000 0.804 61 L CB 1.553 43.684 42.059 0.119 0.000 1.200 61 L HN -0.061 nan 8.230 nan 0.000 0.436 62 P HA 0.139 nan 4.420 nan 0.000 0.275 62 P C -0.883 176.391 177.300 -0.043 0.000 1.228 62 P CA -0.550 62.475 63.100 -0.125 0.000 0.786 62 P CB 1.047 32.614 31.700 -0.222 0.000 0.927 63 L N 4.216 125.397 121.223 -0.070 0.000 2.313 63 L HA 0.220 4.560 4.340 0.000 0.000 0.282 63 L C 1.796 178.688 176.870 0.037 0.000 1.092 63 L CA 0.626 55.463 54.840 -0.005 0.000 0.831 63 L CB 0.042 42.096 42.059 -0.010 0.000 1.159 63 L HN 0.301 nan 8.230 nan 0.000 0.442 64 R N 1.347 121.890 120.500 0.071 0.000 2.393 64 R HA 0.099 4.439 4.340 0.000 0.000 0.244 64 R C -0.277 176.167 176.300 0.240 0.000 0.920 64 R CA 0.215 56.404 56.100 0.148 0.000 1.076 64 R CB 0.205 30.581 30.300 0.128 0.000 1.119 64 R HN 0.710 nan 8.270 nan 0.000 0.524 65 D N -0.933 119.574 120.400 0.179 0.000 2.650 65 D HA 0.027 4.667 4.640 0.000 0.000 0.265 65 D C -0.010 176.415 176.300 0.208 0.000 1.339 65 D CA -0.328 53.836 54.000 0.272 0.000 0.816 65 D CB 0.107 40.973 40.800 0.111 0.000 1.091 65 D HN -0.160 nan 8.370 nan 0.000 0.483 66 V N 0.464 120.477 119.914 0.166 0.000 2.686 66 V HA 0.514 4.634 4.120 0.000 0.000 0.295 66 V C -0.645 175.501 176.094 0.087 0.000 1.057 66 V CA -0.799 61.544 62.300 0.071 0.000 1.012 66 V CB 1.658 33.485 31.823 0.007 0.000 1.006 66 V HN 0.296 nan 8.190 nan 0.000 0.477 67 L N 6.506 127.757 121.223 0.046 0.000 2.362 67 L HA 0.659 4.999 4.340 0.000 0.000 0.275 67 L C -1.031 175.867 176.870 0.046 0.000 0.998 67 L CA -0.260 54.621 54.840 0.068 0.000 0.820 67 L CB 1.526 43.633 42.059 0.080 0.000 1.270 67 L HN 0.520 nan 8.230 nan 0.000 0.415 68 I N 3.676 124.241 120.570 -0.007 0.000 2.569 68 I HA 0.536 4.706 4.170 0.000 0.000 0.296 68 I C -0.388 175.798 176.117 0.115 0.000 1.028 68 I CA -0.586 60.678 61.300 -0.060 0.000 1.082 68 I CB 1.877 39.701 38.000 -0.293 0.000 1.264 68 I HN 0.673 nan 8.210 nan 0.000 0.429 69 E N 5.156 125.378 120.200 0.038 0.000 2.340 69 E HA 0.708 5.058 4.350 0.000 0.000 0.273 69 E C -1.062 175.419 176.600 -0.199 0.000 0.891 69 E CA -0.741 55.625 56.400 -0.058 0.000 0.757 69 E CB 3.489 33.247 29.700 0.098 0.000 1.231 69 E HN 0.558 nan 8.360 nan 0.000 0.439 70 I N -1.981 118.315 120.570 -0.458 0.000 2.892 70 I HA 0.669 4.839 4.170 0.000 0.000 0.306 70 I C -1.164 174.949 176.117 -0.006 0.000 1.078 70 I CA -0.900 60.206 61.300 -0.323 0.000 1.032 70 I CB 2.478 40.094 38.000 -0.639 0.000 1.229 70 I HN 0.598 nan 8.210 nan 0.000 0.435 71 W N 5.744 127.014 121.300 -0.049 0.000 3.042 71 W HA 0.551 5.212 4.660 0.001 0.000 0.337 71 W C -2.014 174.592 176.519 0.144 0.000 1.086 71 W CA -0.464 56.947 57.345 0.111 0.000 1.236 71 W CB 2.075 31.632 29.460 0.161 0.000 1.381 71 W HN 0.908 nan 8.180 nan 0.000 0.472 72 Q N 3.705 123.212 119.800 -0.488 0.000 2.590 72 Q HA 0.781 5.121 4.340 0.000 0.000 0.295 72 Q C -1.493 174.156 176.000 -0.586 0.000 0.973 72 Q CA -0.996 54.558 55.803 -0.415 0.000 0.768 72 Q CB 1.944 30.575 28.738 -0.178 0.000 1.479 72 Q HN 0.404 nan 8.270 nan 0.000 0.419 73 A N 0.879 123.238 122.820 -0.768 0.000 2.257 73 A HA 0.513 4.833 4.320 0.000 0.000 0.289 73 A C -0.352 177.053 177.584 -0.298 0.000 1.095 73 A CA 0.043 51.556 52.037 -0.872 0.000 0.836 73 A CB 0.179 18.456 19.000 -1.206 0.000 1.111 73 A HN 0.884 nan 8.150 nan 0.000 0.497 74 D N -0.953 119.277 120.400 -0.283 0.000 2.398 74 D HA 0.091 4.731 4.640 0.000 0.000 0.264 74 D C 1.047 177.088 176.300 -0.432 0.000 1.263 74 D CA 0.474 54.178 54.000 -0.493 0.000 1.037 74 D CB -0.415 40.174 40.800 -0.353 0.000 1.101 74 D HN 0.317 nan 8.370 nan 0.000 0.551 75 T N -1.565 112.731 114.554 -0.430 0.000 2.929 75 T HA -0.098 4.252 4.350 0.000 0.000 0.271 75 T C 0.792 175.358 174.700 -0.224 0.000 1.085 75 T CA 0.962 62.880 62.100 -0.305 0.000 1.125 75 T CB -0.485 68.224 68.868 -0.266 0.000 0.874 75 T HN 0.322 nan 8.240 nan 0.000 0.494 76 N N 0.359 118.936 118.700 -0.206 0.000 2.235 76 N HA 0.203 4.943 4.740 0.000 0.000 0.209 76 N C 1.082 176.494 175.510 -0.163 0.000 1.122 76 N CA 0.651 53.609 53.050 -0.153 0.000 0.845 76 N CB 0.569 38.987 38.487 -0.115 0.000 1.004 76 N HN 0.498 nan 8.380 nan 0.000 0.499 77 G N 0.624 109.283 108.800 -0.234 0.000 2.246 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 77 G C -0.344 174.386 174.900 -0.283 0.000 1.055 77 G CA 0.124 45.052 45.100 -0.287 0.000 0.851 77 G HN 0.173 nan 8.290 nan 0.000 0.500 78 V N 0.142 119.898 119.914 -0.262 0.000 2.495 78 V HA 0.581 4.701 4.120 0.000 0.000 0.298 78 V C -0.002 175.975 176.094 -0.195 0.000 1.031 78 V CA -1.343 60.866 62.300 -0.151 0.000 0.871 78 V CB 1.516 33.304 31.823 -0.057 0.000 0.988 78 V HN 0.244 nan 8.190 nan 0.000 0.432 79 Y N 5.539 125.836 120.300 -0.005 0.000 2.304 79 Y HA 0.343 4.893 4.550 0.000 0.000 0.328 79 Y C -1.626 174.346 175.900 0.120 0.000 1.123 79 Y CA -2.126 55.974 58.100 0.001 0.000 1.218 79 Y CB 1.138 39.649 38.460 0.084 0.000 1.207 79 Y HN 0.421 nan 8.280 nan 0.000 0.495 80 P HA 0.063 nan 4.420 nan 0.000 0.225 80 P C -0.678 176.842 177.300 0.368 0.000 1.813 80 P CA 0.154 63.433 63.100 0.298 0.000 1.013 80 P CB 0.359 32.214 31.700 0.258 0.000 1.961 81 S N 1.082 116.973 115.700 0.318 0.000 2.543 81 S HA 0.178 4.648 4.470 0.000 0.000 0.271 81 S C 0.974 175.661 174.600 0.145 0.000 1.148 81 S CA -0.527 57.814 58.200 0.236 0.000 0.914 81 S CB 1.494 64.879 63.200 0.309 0.000 1.096 81 S HN 0.127 nan 8.310 nan 0.000 0.471 82 Q N 2.191 122.037 119.800 0.076 0.000 2.364 82 Q HA -0.059 4.281 4.340 0.000 0.000 0.209 82 Q C 1.813 177.841 176.000 0.048 0.000 0.977 82 Q CA 1.391 57.224 55.803 0.050 0.000 0.885 82 Q CB -0.166 28.583 28.738 0.018 0.000 0.941 82 Q HN 0.788 nan 8.270 nan 0.000 0.464 83 A N 0.712 123.562 122.820 0.051 0.000 2.218 83 A HA -0.047 4.273 4.320 0.000 0.000 0.209 83 A C 0.554 178.180 177.584 0.071 0.000 1.168 83 A CA -0.052 52.008 52.037 0.039 0.000 0.804 83 A CB 0.157 19.161 19.000 0.008 0.000 0.834 83 A HN 0.154 nan 8.150 nan 0.000 0.482 84 D N 1.032 121.502 120.400 0.117 0.000 2.348 84 D HA 0.111 4.751 4.640 0.000 0.000 0.253 84 D C 0.727 177.085 176.300 0.096 0.000 1.161 84 D CA 0.906 54.993 54.000 0.144 0.000 0.876 84 D CB 1.008 41.935 40.800 0.213 0.000 1.160 84 D HN 0.222 nan 8.370 nan 0.000 0.459 85 T N 0.608 115.211 114.554 0.081 0.000 3.186 85 T HA 0.069 4.419 4.350 0.000 0.000 0.257 85 T C 1.264 175.995 174.700 0.051 0.000 1.029 85 T CA -0.147 61.987 62.100 0.056 0.000 0.916 85 T CB 0.136 69.030 68.868 0.043 0.000 1.041 85 T HN 0.384 nan 8.240 nan 0.000 0.562 86 Q N 1.365 121.201 119.800 0.060 0.000 2.364 86 Q HA 0.185 4.525 4.340 0.000 0.000 0.207 86 Q C 1.322 177.341 176.000 0.032 0.000 0.970 86 Q CA 0.492 56.321 55.803 0.044 0.000 0.888 86 Q CB -0.269 28.495 28.738 0.044 0.000 0.951 86 Q HN 0.788 nan 8.270 nan 0.000 0.469 87 G N 2.654 111.474 108.800 0.034 0.000 2.417 87 G HA2 -0.221 3.740 3.960 0.000 0.000 0.291 87 G HA3 -0.221 3.740 3.960 0.000 0.000 0.291 87 G C -0.356 174.556 174.900 0.020 0.000 1.094 87 G CA -0.139 44.976 45.100 0.025 0.000 1.146 87 G HN 0.344 nan 8.290 nan 0.000 0.519 88 N N -0.567 118.211 118.700 0.129 0.000 3.017 88 N HA -0.119 4.621 4.740 0.000 0.000 0.286 88 N C -0.203 175.470 175.510 0.271 0.000 1.165 88 N CA 1.580 54.720 53.050 0.150 0.000 0.904 88 N CB -0.471 38.079 38.487 0.105 0.000 0.926 88 N HN 0.606 nan 8.380 nan 0.000 0.625 89 F N 0.150 120.133 119.950 0.054 0.000 2.689 89 F HA 0.163 4.690 4.527 0.000 0.000 0.332 89 F C 0.223 176.088 175.800 0.109 0.000 1.209 89 F CA -0.991 57.047 58.000 0.063 0.000 1.028 89 F CB 0.696 39.708 39.000 0.019 0.000 1.291 89 F HN -0.152 nan 8.300 nan 0.000 0.500 90 L N 5.226 126.277 121.223 -0.287 0.000 2.209 90 L HA 0.357 4.697 4.340 0.000 0.000 0.207 90 L C 1.673 178.415 176.870 -0.213 0.000 1.094 90 L CA 2.181 56.947 54.840 -0.124 0.000 0.790 90 L CB -0.628 41.459 42.059 0.047 0.000 0.932 90 L HN 1.031 nan 8.230 nan 0.000 0.447 91 G N -1.895 106.317 108.800 -0.979 0.000 2.179 91 G HA2 -0.355 3.606 3.960 0.000 0.000 0.260 91 G HA3 -0.355 3.606 3.960 0.000 0.000 0.260 91 G C 0.004 174.906 174.900 0.003 0.000 0.977 91 G CA 0.444 45.072 45.100 -0.787 0.000 0.641 91 G HN 0.457 nan 8.290 nan 0.000 0.533 92 W N 0.181 121.472 121.300 -0.014 0.000 2.950 92 W HA 0.631 5.291 4.660 0.000 0.000 0.340 92 W C 0.138 176.692 176.519 0.059 0.000 1.139 92 W CA 0.007 57.446 57.345 0.156 0.000 1.188 92 W CB 1.616 31.228 29.460 0.253 0.000 1.426 92 W HN 0.710 nan 8.180 nan 0.000 0.531 93 G N 2.970 111.253 108.800 -0.862 0.000 2.649 93 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 93 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 93 G C -2.287 172.003 174.900 -1.017 0.000 1.426 93 G CA -1.214 43.399 45.100 -0.811 0.000 0.794 93 G HN 0.650 nan 8.290 nan 0.000 0.483 94 R N -0.727 119.534 120.500 -0.399 0.000 2.651 94 R HA 0.735 5.075 4.340 0.000 0.000 0.278 94 R C -1.614 174.693 176.300 0.013 0.000 1.010 94 R CA -0.421 55.602 56.100 -0.128 0.000 0.896 94 R CB 2.356 32.538 30.300 -0.196 0.000 1.211 94 R HN 0.732 nan 8.270 nan 0.000 0.456 95 T N 0.940 115.470 114.554 -0.039 0.000 2.792 95 T HA 0.702 5.052 4.350 0.000 0.000 0.303 95 T C -1.192 173.475 174.700 -0.055 0.000 1.310 95 T CA -0.328 61.669 62.100 -0.172 0.000 1.007 95 T CB 1.664 70.191 68.868 -0.567 0.000 1.335 95 T HN 0.760 nan 8.240 nan 0.000 0.504 96 G N 0.368 109.163 108.800 -0.008 0.000 2.569 96 G HA2 0.722 4.682 3.960 0.000 0.000 0.300 96 G HA3 0.722 4.682 3.960 0.000 0.000 0.300 96 G C -0.632 174.316 174.900 0.080 0.000 1.269 96 G CA -0.288 44.868 45.100 0.094 0.000 0.959 96 G HN 0.950 nan 8.290 nan 0.000 0.478 97 A N 0.249 123.160 122.820 0.153 0.000 2.351 97 A HA 0.514 4.834 4.320 0.000 0.000 0.257 97 A C 0.227 177.853 177.584 0.071 0.000 1.087 97 A CA -0.205 51.936 52.037 0.172 0.000 0.798 97 A CB 0.412 19.537 19.000 0.209 0.000 1.033 97 A HN 0.745 nan 8.150 nan 0.000 0.488 98 D N 0.646 121.082 120.400 0.059 0.000 2.458 98 D HA 0.107 4.747 4.640 0.000 0.000 0.243 98 D C 0.372 176.739 176.300 0.112 0.000 1.146 98 D CA 0.058 54.048 54.000 -0.017 0.000 0.877 98 D CB 0.030 40.856 40.800 0.043 0.000 1.176 98 D HN 0.320 nan 8.370 nan 0.000 0.461 99 F N 2.420 122.371 119.950 0.000 0.000 2.333 99 F HA 0.066 4.593 4.527 0.000 0.000 0.300 99 F C 2.258 178.068 175.800 0.016 0.000 1.083 99 F CA 1.083 59.079 58.000 -0.005 0.000 1.395 99 F CB -0.880 38.100 39.000 -0.033 0.000 1.056 99 F HN 0.544 nan 8.300 nan 0.000 0.529 100 G N -0.972 107.949 108.800 0.202 0.000 2.524 100 G HA2 -0.109 3.851 3.960 0.000 0.000 0.210 100 G HA3 -0.109 3.851 3.960 0.000 0.000 0.210 100 G C 1.674 176.646 174.900 0.121 0.000 1.187 100 G CA 0.942 46.122 45.100 0.133 0.000 0.825 100 G HN 0.369 nan 8.290 nan 0.000 0.558 101 T N -2.796 111.836 114.554 0.130 0.000 3.035 101 T HA 0.350 4.700 4.350 0.000 0.000 0.259 101 T C 1.998 176.812 174.700 0.190 0.000 1.078 101 T CA 1.189 63.391 62.100 0.169 0.000 1.132 101 T CB 0.057 69.042 68.868 0.196 0.000 0.900 101 T HN 1.467 nan 8.240 nan 0.000 0.480 102 G N 0.605 109.500 108.800 0.158 0.000 2.176 102 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 102 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 102 G C -0.106 174.819 174.900 0.042 0.000 0.979 102 G CA -0.120 45.030 45.100 0.084 0.000 0.641 102 G HN 0.531 nan 8.290 nan 0.000 0.530 103 F N 1.588 121.521 119.950 -0.027 0.000 2.429 103 F HA 0.606 5.134 4.527 0.000 0.000 0.348 103 F C 1.218 177.001 175.800 -0.027 0.000 1.109 103 F CA -0.123 57.811 58.000 -0.110 0.000 1.232 103 F CB 0.475 39.397 39.000 -0.131 0.000 1.157 103 F HN 0.312 nan 8.300 nan 0.000 0.564 104 W N 1.418 122.734 121.300 0.026 0.000 2.975 104 W HA 0.758 5.418 4.660 0.001 0.000 0.342 104 W C -1.451 175.057 176.519 -0.018 0.000 1.168 104 W CA -1.318 55.999 57.345 -0.047 0.000 1.141 104 W CB 1.003 30.403 29.460 -0.101 0.000 1.445 104 W HN 0.579 nan 8.180 nan 0.000 0.560 105 S N 0.261 116.048 115.700 0.145 0.000 2.567 105 S HA 0.811 5.281 4.470 0.000 0.000 0.270 105 S C -1.819 172.714 174.600 -0.111 0.000 1.152 105 S CA -0.736 57.516 58.200 0.086 0.000 0.835 105 S CB 2.236 65.458 63.200 0.037 0.000 1.115 105 S HN 0.401 nan 8.310 nan 0.000 0.459 106 F N 0.660 120.769 119.950 0.264 0.000 2.599 106 F HA 0.559 5.086 4.527 0.000 0.000 0.311 106 F C -0.187 175.703 175.800 0.150 0.000 1.076 106 F CA -0.771 57.340 58.000 0.184 0.000 0.937 106 F CB 2.170 41.279 39.000 0.181 0.000 1.282 106 F HN 0.543 nan 8.300 nan 0.000 0.460 107 N N 1.386 120.275 118.700 0.315 0.000 2.469 107 N HA 0.428 5.168 4.740 0.000 0.000 0.253 107 N C -0.389 175.260 175.510 0.232 0.000 0.970 107 N CA 0.015 53.196 53.050 0.218 0.000 0.940 107 N CB 2.002 40.580 38.487 0.152 0.000 1.128 107 N HN 0.733 nan 8.380 nan 0.000 0.503 108 T N 0.892 115.573 114.554 0.212 0.000 2.564 108 T HA 0.627 4.977 4.350 0.000 0.000 0.265 108 T C -1.434 173.349 174.700 0.138 0.000 0.908 108 T CA -0.243 61.981 62.100 0.207 0.000 1.166 108 T CB 0.713 69.700 68.868 0.197 0.000 1.497 108 T HN 0.168 nan 8.240 nan 0.000 0.484 109 I N 1.507 122.135 120.570 0.097 0.000 2.689 109 I HA 0.496 4.666 4.170 0.000 0.000 0.299 109 I C -0.418 175.642 176.117 -0.094 0.000 1.059 109 I CA -0.763 60.511 61.300 -0.044 0.000 1.055 109 I CB 2.055 39.937 38.000 -0.197 0.000 1.243 109 I HN 0.513 nan 8.210 nan 0.000 0.425 110 K N 7.398 127.698 120.400 -0.166 0.000 2.383 110 K HA 0.299 4.620 4.320 0.000 0.000 0.286 110 K C -2.329 174.101 176.600 -0.285 0.000 1.051 110 K CA -1.287 54.813 56.287 -0.311 0.000 0.974 110 K CB 0.547 32.804 32.500 -0.404 0.000 0.968 110 K HN 0.281 nan 8.250 nan 0.000 0.475 111 P HA 0.067 nan 4.420 nan 0.000 0.274 111 P C -0.130 177.029 177.300 -0.236 0.000 1.231 111 P CA -0.345 62.605 63.100 -0.250 0.000 0.790 111 P CB 1.007 32.562 31.700 -0.242 0.000 0.951 112 G N 0.991 109.643 108.800 -0.248 0.000 2.599 112 G HA2 0.459 4.419 3.960 0.000 0.000 0.264 112 G HA3 0.459 4.419 3.960 0.000 0.000 0.264 112 G C -0.349 174.447 174.900 -0.174 0.000 1.200 112 G CA -0.463 44.524 45.100 -0.188 0.000 0.896 112 G HN 0.667 nan 8.290 nan 0.000 0.536 113 A N -0.680 122.079 122.820 -0.103 0.000 2.425 113 A HA 0.541 4.861 4.320 0.000 0.000 0.249 113 A C -0.030 177.512 177.584 -0.069 0.000 1.084 113 A CA -0.192 51.812 52.037 -0.054 0.000 0.781 113 A CB 0.652 19.651 19.000 -0.002 0.000 1.019 113 A HN 0.735 nan 8.150 nan 0.000 0.490 114 V N 4.342 124.236 119.914 -0.033 0.000 2.581 114 V HA 0.365 4.485 4.120 0.000 0.000 0.303 114 V C -2.252 173.886 176.094 0.073 0.000 1.041 114 V CA -1.733 60.567 62.300 -0.001 0.000 0.907 114 V CB 1.750 33.585 31.823 0.019 0.000 0.994 114 V HN 0.789 nan 8.190 nan 0.000 0.442 115 P HA 0.183 nan 4.420 nan 0.000 0.266 115 P C 0.161 177.513 177.300 0.085 0.000 1.195 115 P CA 0.480 63.619 63.100 0.065 0.000 0.768 115 P CB 0.505 32.239 31.700 0.057 0.000 0.838 116 G N 2.593 111.432 108.800 0.066 0.000 2.642 116 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 116 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 116 G C -0.479 174.443 174.900 0.037 0.000 1.345 116 G CA -0.849 44.284 45.100 0.055 0.000 1.043 116 G HN 0.342 nan 8.290 nan 0.000 0.528 117 R N -0.411 120.101 120.500 0.021 0.000 2.615 117 R HA 0.304 4.644 4.340 0.000 0.000 0.270 117 R C -0.014 176.293 176.300 0.012 0.000 1.081 117 R CA -0.258 55.850 56.100 0.014 0.000 1.154 117 R CB 0.345 30.647 30.300 0.003 0.000 1.063 117 R HN 0.559 nan 8.270 nan 0.000 0.519 118 K N 0.732 121.139 120.400 0.011 0.000 3.278 118 K HA -0.272 4.048 4.320 0.000 0.000 0.270 118 K C 0.605 177.211 176.600 0.010 0.000 0.955 118 K CA 0.587 56.879 56.287 0.008 0.000 0.723 118 K CB -1.659 30.843 32.500 0.004 0.000 1.382 118 K HN 1.141 nan 8.250 nan 0.000 0.461 119 G N -0.755 108.053 108.800 0.014 0.000 2.184 119 G HA2 -0.400 3.560 3.960 0.000 0.000 0.264 119 G HA3 -0.400 3.560 3.960 0.000 0.000 0.264 119 G C 0.227 175.137 174.900 0.016 0.000 0.975 119 G CA 0.568 45.677 45.100 0.014 0.000 0.642 119 G HN 0.872 nan 8.290 nan 0.000 0.536 120 S N -0.670 115.041 115.700 0.018 0.000 2.645 120 S HA 0.708 5.178 4.470 0.000 0.000 0.266 120 S C 0.014 174.633 174.600 0.032 0.000 1.258 120 S CA 0.455 58.667 58.200 0.021 0.000 0.990 120 S CB 1.930 65.140 63.200 0.018 0.000 0.967 120 S HN 0.586 nan 8.310 nan 0.000 0.556 121 T N 1.900 116.476 114.554 0.037 0.000 2.812 121 T HA 0.390 4.740 4.350 0.000 0.000 0.282 121 T C -0.577 174.167 174.700 0.073 0.000 0.990 121 T CA -0.593 61.537 62.100 0.050 0.000 0.960 121 T CB 1.260 70.152 68.868 0.039 0.000 0.948 121 T HN 0.635 nan 8.240 nan 0.000 0.438 122 Q N 1.343 121.208 119.800 0.109 0.000 2.259 122 Q HA 0.656 4.996 4.340 0.000 0.000 0.246 122 Q C 0.111 176.237 176.000 0.209 0.000 0.920 122 Q CA -0.833 55.070 55.803 0.167 0.000 0.895 122 Q CB 1.242 30.127 28.738 0.245 0.000 1.220 122 Q HN 0.798 nan 8.270 nan 0.000 0.439 123 A N 2.979 125.964 122.820 0.276 0.000 2.366 123 A HA 0.340 4.660 4.320 0.000 0.000 0.249 123 A C -2.207 175.589 177.584 0.354 0.000 1.084 123 A CA -1.174 51.039 52.037 0.293 0.000 0.794 123 A CB -0.368 18.835 19.000 0.338 0.000 1.034 123 A HN 0.428 nan 8.150 nan 0.000 0.491 124 P HA 0.159 nan 4.420 nan 0.000 0.265 124 P C -0.623 176.772 177.300 0.158 0.000 1.193 124 P CA 0.965 64.158 63.100 0.156 0.000 0.765 124 P CB 0.271 32.088 31.700 0.196 0.000 0.823 125 H N 1.222 120.224 119.070 -0.114 0.000 3.014 125 H HA 0.541 5.097 4.556 0.000 0.000 0.337 125 H C -1.506 173.645 175.328 -0.294 0.000 1.320 125 H CA -0.953 54.795 56.048 -0.500 0.000 1.128 125 H CB 0.720 29.936 29.762 -0.910 0.000 1.862 125 H HN 0.172 nan 8.280 nan 0.000 0.536 126 I N 1.550 121.961 120.570 -0.264 0.000 2.436 126 I HA 0.193 4.363 4.170 0.000 0.000 0.289 126 I C -0.075 175.990 176.117 -0.087 0.000 1.010 126 I CA -0.564 60.637 61.300 -0.166 0.000 1.098 126 I CB 2.090 39.988 38.000 -0.171 0.000 1.266 126 I HN 0.456 nan 8.210 nan 0.000 0.434 127 S N 6.591 122.321 115.700 0.050 0.000 2.537 127 S HA 0.581 5.051 4.470 0.000 0.000 0.275 127 S C -0.521 174.132 174.600 0.088 0.000 1.272 127 S CA -0.379 57.898 58.200 0.129 0.000 1.050 127 S CB 0.950 64.308 63.200 0.263 0.000 0.961 127 S HN 0.397 nan 8.310 nan 0.000 0.496 128 L N 4.376 125.650 121.223 0.084 0.000 2.401 128 L HA 0.756 5.096 4.340 0.000 0.000 0.266 128 L C -1.256 175.633 176.870 0.031 0.000 0.991 128 L CA -0.648 54.201 54.840 0.014 0.000 0.818 128 L CB 1.455 43.497 42.059 -0.029 0.000 1.321 128 L HN 0.697 nan 8.230 nan 0.000 0.413 129 I N 4.244 124.755 120.570 -0.098 0.000 2.647 129 I HA 0.508 4.678 4.170 0.000 0.000 0.295 129 I C -1.383 174.470 176.117 -0.440 0.000 1.078 129 I CA -0.721 60.382 61.300 -0.328 0.000 1.048 129 I CB 1.959 39.696 38.000 -0.440 0.000 1.239 129 I HN 0.451 nan 8.210 nan 0.000 0.421 130 I N 6.973 127.196 120.570 -0.579 0.000 2.406 130 I HA 0.412 4.582 4.170 0.000 0.000 0.290 130 I C -1.149 174.597 176.117 -0.619 0.000 0.999 130 I CA -0.365 60.656 61.300 -0.464 0.000 1.124 130 I CB 1.362 39.186 38.000 -0.293 0.000 1.289 130 I HN 0.367 nan 8.210 nan 0.000 0.441 131 F N 3.908 123.784 119.950 -0.123 0.000 2.551 131 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 131 F C 0.270 176.004 175.800 -0.110 0.000 1.089 131 F CA -0.587 57.344 58.000 -0.114 0.000 0.915 131 F CB 2.211 41.157 39.000 -0.090 0.000 1.186 131 F HN 0.588 nan 8.300 nan 0.000 0.456 132 A N 2.038 124.911 122.820 0.089 0.000 2.549 132 A HA 0.583 4.903 4.320 0.000 0.000 0.291 132 A C -1.078 176.492 177.584 -0.023 0.000 1.034 132 A CA -1.082 50.958 52.037 0.005 0.000 0.655 132 A CB 1.133 20.124 19.000 -0.015 0.000 1.299 132 A HN 0.827 nan 8.150 nan 0.000 0.427 133 R N 0.226 120.693 120.500 -0.055 0.000 2.638 133 R HA 0.370 4.710 4.340 0.000 0.000 0.268 133 R C 1.225 177.495 176.300 -0.051 0.000 1.006 133 R CA 2.023 58.081 56.100 -0.070 0.000 1.088 133 R CB 0.025 30.264 30.300 -0.101 0.000 0.950 133 R HN 2.500 nan 8.270 nan 0.000 0.419 134 G N 3.584 112.356 108.800 -0.046 0.000 2.225 134 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 134 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 134 G C 0.163 175.035 174.900 -0.047 0.000 0.988 134 G CA 0.228 45.303 45.100 -0.042 0.000 0.625 134 G HN 0.566 nan 8.290 nan 0.000 0.527 135 I N 1.839 122.381 120.570 -0.047 0.000 2.328 135 I HA 0.275 4.445 4.170 0.000 0.000 0.287 135 I C 0.762 176.860 176.117 -0.031 0.000 1.012 135 I CA -0.890 60.372 61.300 -0.064 0.000 1.195 135 I CB 1.309 39.257 38.000 -0.086 0.000 1.350 135 I HN -0.050 nan 8.210 nan 0.000 0.464 136 N N 6.328 125.007 118.700 -0.036 0.000 2.354 136 N HA 0.161 4.902 4.740 0.000 0.000 0.179 136 N C 0.146 175.660 175.510 0.006 0.000 1.021 136 N CA 1.054 54.096 53.050 -0.013 0.000 0.887 136 N CB 0.483 38.960 38.487 -0.016 0.000 0.974 136 N HN 0.476 nan 8.380 nan 0.000 0.437 137 I N -0.411 120.152 120.570 -0.012 0.000 2.569 137 I HA 0.295 4.465 4.170 0.000 0.000 0.290 137 I C 0.416 176.497 176.117 -0.060 0.000 1.088 137 I CA -1.260 60.045 61.300 0.009 0.000 1.047 137 I CB 2.169 40.168 38.000 -0.002 0.000 1.237 137 I HN -0.169 nan 8.210 nan 0.000 0.421 138 G N 5.916 114.701 108.800 -0.024 0.000 2.321 138 G HA2 0.269 4.229 3.960 0.000 0.000 0.237 138 G HA3 0.269 4.229 3.960 0.000 0.000 0.237 138 G C -0.388 174.206 174.900 -0.510 0.000 1.282 138 G CA -0.233 44.605 45.100 -0.438 0.000 0.886 138 G HN 0.485 nan 8.290 nan 0.000 0.528 139 L N 3.373 124.251 121.223 -0.575 0.000 2.264 139 L HA 0.273 4.613 4.340 0.000 0.000 0.289 139 L C 0.141 176.809 176.870 -0.337 0.000 1.044 139 L CA -0.781 53.762 54.840 -0.494 0.000 0.807 139 L CB 0.897 42.468 42.059 -0.814 0.000 1.192 139 L HN 0.510 nan 8.230 nan 0.000 0.425 140 H N 1.861 120.962 119.070 0.051 0.000 2.527 140 H HA 0.402 4.958 4.556 -0.000 0.000 0.321 140 H C -0.166 175.381 175.328 0.366 0.000 1.087 140 H CA -0.031 56.124 56.048 0.177 0.000 1.337 140 H CB 2.163 32.050 29.762 0.209 0.000 1.440 140 H HN 0.508 nan 8.280 nan 0.000 0.490 141 T N 2.303 117.123 114.554 0.444 0.000 2.696 141 T HA 0.546 4.896 4.350 0.000 0.000 0.291 141 T C -0.828 174.085 174.700 0.355 0.000 1.095 141 T CA -0.764 61.574 62.100 0.397 0.000 1.026 141 T CB 1.865 70.888 68.868 0.259 0.000 1.390 141 T HN 0.625 nan 8.240 nan 0.000 0.513 142 R N 0.361 121.042 120.500 0.301 0.000 2.771 142 R HA 0.723 5.063 4.340 0.000 0.000 0.274 142 R C -1.626 174.543 176.300 -0.218 0.000 0.987 142 R CA -0.808 55.319 56.100 0.046 0.000 0.908 142 R CB 2.417 32.734 30.300 0.029 0.000 1.213 142 R HN 0.384 nan 8.270 nan 0.000 0.468 143 V N 3.275 122.864 119.914 -0.541 0.000 2.378 143 V HA 0.403 4.523 4.120 0.000 0.000 0.288 143 V C -1.001 174.549 176.094 -0.907 0.000 1.016 143 V CA -0.680 61.089 62.300 -0.885 0.000 0.840 143 V CB 0.872 32.107 31.823 -0.978 0.000 0.994 143 V HN 0.597 nan 8.190 nan 0.000 0.431 144 Y N 3.601 123.520 120.300 -0.634 0.000 2.596 144 Y HA 0.724 5.274 4.550 0.000 0.000 0.326 144 Y C -0.289 175.104 175.900 -0.845 0.000 1.167 144 Y CA -0.885 56.836 58.100 -0.632 0.000 1.246 144 Y CB 1.531 39.865 38.460 -0.210 0.000 1.347 144 Y HN 0.479 nan 8.280 nan 0.000 0.515 145 F N 0.661 120.647 119.950 0.060 0.000 2.482 145 F HA 0.215 4.742 4.527 0.000 0.000 0.331 145 F C 0.874 176.728 175.800 0.090 0.000 1.115 145 F CA -1.369 56.585 58.000 -0.078 0.000 0.955 145 F CB 1.142 39.980 39.000 -0.271 0.000 1.136 145 F HN 0.543 nan 8.300 nan 0.000 0.452 146 D N 0.368 120.960 120.400 0.320 0.000 2.264 146 D HA -0.189 4.451 4.640 0.000 0.000 0.208 146 D C 0.961 177.395 176.300 0.223 0.000 0.966 146 D CA 1.141 55.286 54.000 0.242 0.000 0.864 146 D CB -0.443 40.489 40.800 0.220 0.000 0.933 146 D HN 0.590 nan 8.370 nan 0.000 0.499 147 D N 0.212 120.782 120.400 0.282 0.000 2.336 147 D HA -0.092 4.548 4.640 0.000 0.000 0.229 147 D C 0.273 176.669 176.300 0.160 0.000 1.061 147 D CA 0.135 54.254 54.000 0.198 0.000 0.875 147 D CB -0.192 40.730 40.800 0.203 0.000 0.904 147 D HN 0.173 nan 8.370 nan 0.000 0.525 148 E N 0.212 120.522 120.200 0.183 0.000 2.815 148 E HA 0.304 4.654 4.350 0.000 0.000 0.211 148 E C 1.156 177.826 176.600 0.117 0.000 1.004 148 E CA -0.318 56.172 56.400 0.150 0.000 1.173 148 E CB 0.987 30.810 29.700 0.205 0.000 1.163 148 E HN 0.257 nan 8.360 nan 0.000 0.449 149 A N 0.945 123.822 122.820 0.095 0.000 1.903 149 A HA -0.299 4.022 4.320 0.000 0.000 0.219 149 A C 2.155 179.766 177.584 0.044 0.000 1.191 149 A CA 2.142 54.217 52.037 0.063 0.000 0.638 149 A CB -0.187 18.846 19.000 0.055 0.000 0.823 149 A HN 0.247 nan 8.150 nan 0.000 0.451 150 E N -0.252 119.976 120.200 0.045 0.000 2.051 150 E HA -0.046 4.304 4.350 0.000 0.000 0.192 150 E C 2.075 178.696 176.600 0.036 0.000 0.991 150 E CA 1.655 58.075 56.400 0.034 0.000 0.799 150 E CB -0.450 29.269 29.700 0.032 0.000 0.748 150 E HN 0.502 nan 8.360 nan 0.000 0.449 151 A N 0.504 123.356 122.820 0.054 0.000 1.930 151 A HA -0.157 4.163 4.320 0.000 0.000 0.217 151 A C 1.919 179.536 177.584 0.056 0.000 1.175 151 A CA 1.526 53.602 52.037 0.065 0.000 0.627 151 A CB -0.631 18.425 19.000 0.094 0.000 0.815 151 A HN 0.249 nan 8.150 nan 0.000 0.443 152 N N 0.863 119.591 118.700 0.047 0.000 2.120 152 N HA -0.112 4.628 4.740 0.000 0.000 0.188 152 N C 1.802 177.272 175.510 -0.066 0.000 1.024 152 N CA 1.571 54.601 53.050 -0.034 0.000 0.852 152 N CB -0.643 37.813 38.487 -0.052 0.000 1.003 152 N HN 0.456 nan 8.380 nan 0.000 0.424 153 A N 0.762 123.565 122.820 -0.027 0.000 2.024 153 A HA -0.115 4.206 4.320 0.000 0.000 0.220 153 A C 1.796 179.365 177.584 -0.025 0.000 1.164 153 A CA 1.422 53.442 52.037 -0.027 0.000 0.643 153 A CB -0.209 18.786 19.000 -0.009 0.000 0.806 153 A HN 0.291 nan 8.150 nan 0.000 0.451 154 K N -0.429 119.964 120.400 -0.012 0.000 2.358 154 K HA 0.097 4.418 4.320 0.000 0.000 0.200 154 K C -0.440 176.158 176.600 -0.004 0.000 1.030 154 K CA -0.012 56.272 56.287 -0.005 0.000 1.097 154 K CB 0.248 32.754 32.500 0.009 0.000 0.862 154 K HN 0.467 nan 8.250 nan 0.000 0.534 155 D N 1.401 121.790 120.400 -0.019 0.000 2.383 155 D HA 0.027 4.667 4.640 0.000 0.000 0.252 155 D C -1.747 174.536 176.300 -0.029 0.000 1.166 155 D CA -1.963 52.032 54.000 -0.008 0.000 0.879 155 D CB 1.312 42.086 40.800 -0.043 0.000 1.164 155 D HN -0.172 nan 8.370 nan 0.000 0.462 156 P HA -0.164 nan 4.420 nan 0.000 0.215 156 P C 1.423 178.702 177.300 -0.035 0.000 1.157 156 P CA 0.503 63.590 63.100 -0.020 0.000 0.868 156 P CB 0.178 31.872 31.700 -0.011 0.000 0.788 157 V N -0.357 119.529 119.914 -0.047 0.000 2.295 157 V HA -0.222 3.898 4.120 0.000 0.000 0.246 157 V C 2.541 178.629 176.094 -0.010 0.000 1.049 157 V CA 1.642 63.902 62.300 -0.067 0.000 1.024 157 V CB -1.322 30.407 31.823 -0.157 0.000 0.648 157 V HN 0.041 nan 8.190 nan 0.000 0.447 158 L N 0.255 121.436 121.223 -0.069 0.000 2.079 158 L HA -0.186 4.154 4.340 0.000 0.000 0.210 158 L C 2.271 179.116 176.870 -0.042 0.000 1.081 158 L CA 1.452 56.235 54.840 -0.096 0.000 0.752 158 L CB -0.682 41.198 42.059 -0.299 0.000 0.896 158 L HN 0.403 nan 8.230 nan 0.000 0.433 159 N N -0.439 118.231 118.700 -0.049 0.000 2.512 159 N HA -0.097 4.643 4.740 0.000 0.000 0.183 159 N C 1.796 177.289 175.510 -0.030 0.000 1.073 159 N CA 1.256 54.282 53.050 -0.039 0.000 0.911 159 N CB 0.063 38.526 38.487 -0.040 0.000 0.964 159 N HN 0.348 nan 8.380 nan 0.000 0.447 160 S N -0.470 115.226 115.700 -0.007 0.000 2.575 160 S HA 0.208 4.678 4.470 0.000 0.000 0.215 160 S C 0.619 175.234 174.600 0.024 0.000 0.966 160 S CA -0.388 57.810 58.200 -0.002 0.000 0.911 160 S CB -0.129 63.076 63.200 0.009 0.000 0.780 160 S HN 0.082 nan 8.310 nan 0.000 0.514 161 I N 3.259 123.860 120.570 0.051 0.000 2.291 161 I HA 0.163 4.333 4.170 0.000 0.000 0.292 161 I C 1.494 177.589 176.117 -0.037 0.000 1.064 161 I CA -0.383 60.977 61.300 0.101 0.000 1.269 161 I CB 1.203 39.301 38.000 0.165 0.000 1.418 161 I HN 0.443 nan 8.210 nan 0.000 0.485 162 E N 6.011 126.038 120.200 -0.288 0.000 2.268 162 E HA -0.121 4.229 4.350 0.000 0.000 0.195 162 E C -0.212 176.109 176.600 -0.465 0.000 0.995 162 E CA 0.593 56.693 56.400 -0.500 0.000 0.836 162 E CB 0.203 29.428 29.700 -0.792 0.000 0.763 162 E HN 0.469 nan 8.360 nan 0.000 0.491 163 W N 1.082 122.380 121.300 -0.003 0.000 2.360 163 W HA 0.503 5.163 4.660 -0.000 0.000 0.344 163 W C 0.720 177.230 176.519 -0.015 0.000 1.025 163 W CA -0.519 56.820 57.345 -0.010 0.000 1.480 163 W CB 0.632 30.084 29.460 -0.013 0.000 1.350 163 W HN 0.136 nan 8.180 nan 0.000 0.382 164 A N 1.975 124.856 122.820 0.101 0.000 2.070 164 A HA -0.181 4.139 4.320 0.000 0.000 0.220 164 A C 2.132 179.756 177.584 0.067 0.000 1.159 164 A CA 2.068 54.140 52.037 0.059 0.000 0.656 164 A CB -0.502 18.508 19.000 0.017 0.000 0.800 164 A HN 0.515 nan 8.150 nan 0.000 0.453 165 T N -0.864 113.745 114.554 0.091 0.000 2.962 165 T HA -0.096 4.254 4.350 0.000 0.000 0.270 165 T C 1.855 176.583 174.700 0.047 0.000 1.088 165 T CA 1.409 63.545 62.100 0.061 0.000 1.127 165 T CB -0.323 68.583 68.868 0.063 0.000 0.883 165 T HN 0.625 nan 8.240 nan 0.000 0.493 166 R N -0.098 120.446 120.500 0.073 0.000 2.246 166 R HA 0.226 4.566 4.340 0.000 0.000 0.199 166 R C 2.605 178.917 176.300 0.020 0.000 0.984 166 R CA 0.180 56.298 56.100 0.031 0.000 1.015 166 R CB -0.022 30.303 30.300 0.041 0.000 0.930 166 R HN 0.352 nan 8.270 nan 0.000 0.475 167 R N 1.631 122.152 120.500 0.036 0.000 2.105 167 R HA -0.204 4.137 4.340 0.000 0.000 0.239 167 R C 2.329 178.633 176.300 0.006 0.000 1.135 167 R CA 1.879 57.985 56.100 0.010 0.000 0.967 167 R CB -0.271 30.020 30.300 -0.015 0.000 0.861 167 R HN 0.434 nan 8.270 nan 0.000 0.442 168 Q N 0.441 120.250 119.800 0.015 0.000 2.291 168 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 168 Q C 1.473 177.503 176.000 0.051 0.000 0.970 168 Q CA 1.722 57.543 55.803 0.030 0.000 0.876 168 Q CB -0.372 28.381 28.738 0.025 0.000 0.935 168 Q HN 0.313 nan 8.270 nan 0.000 0.455 169 T N -1.154 113.415 114.554 0.025 0.000 3.051 169 T HA 0.009 4.359 4.350 0.000 0.000 0.269 169 T C 1.503 176.285 174.700 0.136 0.000 1.127 169 T CA 0.543 62.651 62.100 0.013 0.000 1.107 169 T CB -0.146 68.676 68.868 -0.076 0.000 0.898 169 T HN 0.325 nan 8.240 nan 0.000 0.517 170 L N 0.972 122.308 121.223 0.188 0.000 2.628 170 L HA 0.348 4.688 4.340 0.000 0.000 0.229 170 L C -0.128 176.956 176.870 0.356 0.000 1.137 170 L CA -0.326 54.732 54.840 0.362 0.000 0.909 170 L CB 0.425 42.669 42.059 0.308 0.000 1.137 170 L HN 0.137 nan 8.230 nan 0.000 0.470 171 V N 0.875 120.954 119.914 0.275 0.000 2.350 171 V HA 0.503 4.623 4.120 0.000 0.000 0.276 171 V C 0.609 176.870 176.094 0.280 0.000 1.028 171 V CA -0.687 61.735 62.300 0.202 0.000 0.860 171 V CB 1.233 33.134 31.823 0.130 0.000 0.990 171 V HN 0.204 nan 8.190 nan 0.000 0.453 172 A N 5.552 128.514 122.820 0.236 0.000 2.322 172 A HA 0.585 4.906 4.320 0.000 0.000 0.269 172 A C 0.138 177.956 177.584 0.390 0.000 1.094 172 A CA -0.513 51.745 52.037 0.369 0.000 0.807 172 A CB 0.425 19.589 19.000 0.274 0.000 1.047 172 A HN 0.805 nan 8.150 nan 0.000 0.487 173 K N 1.186 121.810 120.400 0.373 0.000 2.211 173 K HA 0.308 4.628 4.320 0.000 0.000 0.275 173 K C -0.016 176.757 176.600 0.288 0.000 1.024 173 K CA -0.416 56.052 56.287 0.302 0.000 0.887 173 K CB 1.603 34.212 32.500 0.183 0.000 1.084 173 K HN 0.717 nan 8.250 nan 0.000 0.463 174 R N 2.731 123.357 120.500 0.210 0.000 2.390 174 R HA 0.125 4.465 4.340 0.000 0.000 0.291 174 R C -0.764 175.478 176.300 -0.095 0.000 1.070 174 R CA 0.053 56.063 56.100 -0.151 0.000 1.014 174 R CB 0.707 30.941 30.300 -0.109 0.000 1.007 174 R HN 0.667 nan 8.270 nan 0.000 0.466 175 E N 2.550 122.645 120.200 -0.175 0.000 2.383 175 E HA 0.174 4.524 4.350 0.000 0.000 0.275 175 E C -1.469 175.056 176.600 -0.125 0.000 0.918 175 E CA -0.834 55.509 56.400 -0.094 0.000 0.764 175 E CB 2.242 31.914 29.700 -0.046 0.000 1.252 175 E HN 0.449 nan 8.360 nan 0.000 0.449 176 E N 1.276 121.430 120.200 -0.078 0.000 2.593 176 E HA 0.213 4.563 4.350 0.000 0.000 0.232 176 E C -1.196 175.376 176.600 -0.046 0.000 1.026 176 E CA -0.251 56.107 56.400 -0.070 0.000 0.772 176 E CB 0.802 30.470 29.700 -0.054 0.000 1.310 176 E HN 0.116 nan 8.360 nan 0.000 0.413 177 R N 2.540 123.014 120.500 -0.044 0.000 2.296 177 R HA 0.107 4.447 4.340 0.000 0.000 0.327 177 R C -0.641 175.642 176.300 -0.028 0.000 1.137 177 R CA -0.097 55.983 56.100 -0.033 0.000 1.020 177 R CB 0.075 30.356 30.300 -0.032 0.000 1.110 177 R HN 0.404 nan 8.270 nan 0.000 0.499 178 D N 2.516 122.901 120.400 -0.025 0.000 2.945 178 D HA -0.202 4.438 4.640 0.000 0.000 0.225 178 D C 0.822 177.110 176.300 -0.020 0.000 1.158 178 D CA 1.627 55.615 54.000 -0.021 0.000 0.805 178 D CB -1.356 39.432 40.800 -0.021 0.000 1.098 178 D HN 0.909 nan 8.370 nan 0.000 0.426 179 G N -0.949 107.838 108.800 -0.023 0.000 2.238 179 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 179 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 179 G C -0.047 174.838 174.900 -0.024 0.000 0.996 179 G CA 0.083 45.170 45.100 -0.022 0.000 0.632 179 G HN 0.436 nan 8.290 nan 0.000 0.503 180 E N 0.556 120.741 120.200 -0.025 0.000 2.227 180 E HA 0.474 4.824 4.350 0.000 0.000 0.282 180 E C -0.260 176.312 176.600 -0.047 0.000 1.015 180 E CA -0.517 55.868 56.400 -0.025 0.000 0.823 180 E CB 2.235 31.927 29.700 -0.013 0.000 1.081 180 E HN 0.089 nan 8.360 nan 0.000 0.396 181 V N 4.627 124.506 119.914 -0.059 0.000 2.368 181 V HA 0.128 4.248 4.120 0.000 0.000 0.266 181 V C 0.039 176.051 176.094 -0.136 0.000 1.045 181 V CA -0.407 61.816 62.300 -0.128 0.000 0.899 181 V CB 1.048 32.793 31.823 -0.130 0.000 1.006 181 V HN 0.365 nan 8.190 nan 0.000 0.470 182 V N 5.808 125.618 119.914 -0.173 0.000 2.513 182 V HA 0.477 4.597 4.120 0.000 0.000 0.299 182 V C -0.926 175.062 176.094 -0.178 0.000 1.035 182 V CA -0.853 61.397 62.300 -0.083 0.000 0.889 182 V CB 1.778 33.592 31.823 -0.017 0.000 0.988 182 V HN 0.694 nan 8.190 nan 0.000 0.440 183 Y N 3.143 123.534 120.300 0.150 0.000 2.328 183 Y HA 0.638 5.189 4.550 0.000 0.000 0.337 183 Y C 0.288 176.298 175.900 0.184 0.000 0.966 183 Y CA -0.685 57.536 58.100 0.203 0.000 1.136 183 Y CB 1.523 40.171 38.460 0.314 0.000 1.170 183 Y HN 0.572 nan 8.280 nan 0.000 0.470 184 R N 3.650 124.333 120.500 0.306 0.000 2.221 184 R HA 0.408 4.748 4.340 0.000 0.000 0.327 184 R C -2.100 174.380 176.300 0.301 0.000 1.033 184 R CA -0.526 55.700 56.100 0.211 0.000 0.887 184 R CB -0.045 30.340 30.300 0.142 0.000 1.057 184 R HN 0.498 nan 8.270 nan 0.000 0.455 185 F N 4.637 124.633 119.950 0.077 0.000 2.513 185 F HA 0.412 4.939 4.527 -0.000 0.000 0.358 185 F C -1.148 174.746 175.800 0.157 0.000 1.118 185 F CA -1.091 57.001 58.000 0.153 0.000 1.037 185 F CB 1.097 40.257 39.000 0.266 0.000 1.276 185 F HN 0.546 nan 8.300 nan 0.000 0.446 186 D N 6.326 126.577 120.400 -0.249 0.000 2.175 186 D HA 0.433 5.073 4.640 0.000 0.000 0.248 186 D C -0.126 175.976 176.300 -0.329 0.000 1.047 186 D CA 0.097 54.007 54.000 -0.150 0.000 0.883 186 D CB 2.343 43.187 40.800 0.073 0.000 1.180 186 D HN 0.409 nan 8.370 nan 0.000 0.438 187 I N 1.918 122.435 120.570 -0.089 0.000 2.378 187 I HA 0.318 4.488 4.170 0.000 0.000 0.291 187 I C 0.313 176.498 176.117 0.113 0.000 0.992 187 I CA -0.669 60.586 61.300 -0.075 0.000 1.154 187 I CB 1.350 39.394 38.000 0.073 0.000 1.315 187 I HN -0.046 nan 8.210 nan 0.000 0.448 188 R N 6.177 126.724 120.500 0.078 0.000 2.337 188 R HA 0.466 4.806 4.340 0.000 0.000 0.319 188 R C 0.556 176.953 176.300 0.162 0.000 0.954 188 R CA -0.536 55.650 56.100 0.144 0.000 0.840 188 R CB 1.853 32.184 30.300 0.052 0.000 1.164 188 R HN 0.680 nan 8.270 nan 0.000 0.472 189 I N 0.767 121.462 120.570 0.208 0.000 2.439 189 I HA -0.163 4.007 4.170 0.000 0.000 0.251 189 I C 0.990 177.220 176.117 0.189 0.000 1.139 189 I CA 1.320 62.775 61.300 0.258 0.000 1.438 189 I CB 0.155 38.223 38.000 0.113 0.000 1.085 189 I HN 0.498 nan 8.210 nan 0.000 0.427 190 Q N -0.366 119.496 119.800 0.103 0.000 2.418 190 Q HA 0.489 4.829 4.340 0.000 0.000 0.282 190 Q C -0.415 175.596 176.000 0.020 0.000 1.044 190 Q CA 0.044 55.879 55.803 0.054 0.000 0.813 190 Q CB 2.410 31.170 28.738 0.036 0.000 1.428 190 Q HN 0.269 nan 8.270 nan 0.000 0.402 191 G N 1.818 110.614 108.800 -0.006 0.000 2.512 191 G HA2 -0.205 3.756 3.960 0.000 0.000 0.210 191 G HA3 -0.205 3.756 3.960 0.000 0.000 0.210 191 G C -1.080 173.796 174.900 -0.041 0.000 1.295 191 G CA -0.332 44.754 45.100 -0.024 0.000 0.934 191 G HN 0.641 nan 8.290 nan 0.000 0.554 192 E N 1.306 121.477 120.200 -0.047 0.000 2.392 192 E HA 0.367 4.717 4.350 0.000 0.000 0.264 192 E C 0.640 177.202 176.600 -0.063 0.000 1.024 192 E CA 0.334 56.700 56.400 -0.056 0.000 0.903 192 E CB 0.167 29.834 29.700 -0.055 0.000 0.963 192 E HN 0.551 nan 8.360 nan 0.000 0.432 193 N N 1.968 120.628 118.700 -0.066 0.000 2.747 193 N HA -0.225 4.515 4.740 0.000 0.000 0.249 193 N C -0.632 174.827 175.510 -0.084 0.000 1.107 193 N CA 0.903 53.909 53.050 -0.072 0.000 0.707 193 N CB -1.135 37.310 38.487 -0.071 0.000 1.054 193 N HN 0.642 nan 8.380 nan 0.000 0.555 194 E N 0.772 120.922 120.200 -0.083 0.000 2.415 194 E HA 0.039 4.389 4.350 0.000 0.000 0.263 194 E C -0.330 176.161 176.600 -0.182 0.000 0.995 194 E CA 0.241 56.590 56.400 -0.085 0.000 0.915 194 E CB 0.555 30.221 29.700 -0.056 0.000 0.951 194 E HN 0.088 nan 8.360 nan 0.000 0.449 195 T N 3.392 117.788 114.554 -0.264 0.000 2.928 195 T HA 0.039 4.389 4.350 0.000 0.000 0.305 195 T C 0.009 174.230 174.700 -0.798 0.000 1.035 195 T CA -0.578 61.234 62.100 -0.480 0.000 1.145 195 T CB 0.807 69.353 68.868 -0.537 0.000 0.963 195 T HN 0.286 nan 8.240 nan 0.000 0.545 196 V N 4.398 123.955 119.914 -0.594 0.000 2.599 196 V HA 0.176 4.296 4.120 0.000 0.000 0.300 196 V C -0.182 175.321 176.094 -0.985 0.000 1.034 196 V CA 0.394 62.314 62.300 -0.632 0.000 1.115 196 V CB -0.443 31.091 31.823 -0.481 0.000 0.934 196 V HN 0.618 nan 8.190 nan 0.000 0.485 197 F N 4.359 124.084 119.950 -0.375 0.000 2.546 197 F HA 0.702 5.229 4.527 0.000 0.000 0.320 197 F C -0.230 175.370 175.800 -0.332 0.000 1.076 197 F CA -0.926 56.892 58.000 -0.304 0.000 0.928 197 F CB 1.576 40.512 39.000 -0.108 0.000 1.189 197 F HN 0.243 nan 8.300 nan 0.000 0.465 198 F N 0.601 120.727 119.950 0.294 0.000 2.470 198 F HA 0.348 4.875 4.527 -0.000 0.000 0.329 198 F C 0.039 175.941 175.800 0.171 0.000 1.072 198 F CA -1.113 56.999 58.000 0.186 0.000 0.989 198 F CB 1.048 40.125 39.000 0.129 0.000 1.193 198 F HN 0.264 nan 8.300 nan 0.000 0.481 199 D N 3.431 124.026 120.400 0.325 0.000 2.427 199 D HA 0.328 4.968 4.640 0.000 0.000 0.226 199 D C -0.365 175.992 176.300 0.095 0.000 1.076 199 D CA -0.176 53.936 54.000 0.187 0.000 0.849 199 D CB 0.572 41.457 40.800 0.143 0.000 1.052 199 D HN 0.520 nan 8.370 nan 0.000 0.515 200 I N 0.000 120.545 120.570 -0.041 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 200 I CB 0.000 37.825 38.000 -0.292 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494