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 1hlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGTLAIQAQG DLTLAQKKIV RKTWHQLMRN KTSFVTDVFI RIFAYDPSAQ DATA SEQUENCE NKFPQMAGMS ASQLRSSRQM QAHAIRVSSI MSEYVEELDS DILPELLATL DATA SEQUENCE ARTHDLNKVG ADHYNLFAKV LMEALQAELG SDFNEKTRDA WAKAFSVVQA DATA SEQUENCE VLLVKHG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 G N 0.573 109.381 108.800 0.013 0.000 2.338 2 G HA2 -0.303 nan 3.960 nan 0.000 0.296 2 G HA3 -0.303 nan 3.960 nan 0.000 0.296 2 G C 0.035 174.940 174.900 0.009 0.000 1.040 2 G CA -0.053 45.054 45.100 0.011 0.000 1.004 2 G HN 0.198 8.497 8.290 0.015 0.000 0.509 3 T N -0.293 114.267 114.554 0.009 0.000 2.853 3 T HA 0.045 nan 4.350 nan 0.000 0.298 3 T C 0.603 175.307 174.700 0.007 0.000 0.978 3 T CA 0.682 62.787 62.100 0.008 0.000 1.152 3 T CB 0.480 69.354 68.868 0.010 0.000 0.914 3 T HN -0.232 8.014 8.240 0.011 0.000 0.539 4 L N 2.059 123.285 121.223 0.006 0.000 5.081 4 L HA -0.407 nan 4.340 nan 0.000 0.423 4 L C 0.087 176.959 176.870 0.003 0.000 1.019 4 L CA 0.732 55.575 54.840 0.005 0.000 1.223 4 L CB -0.060 42.002 42.059 0.005 0.000 1.940 4 L HN 0.332 8.566 8.230 0.006 0.000 0.675 5 A N -1.004 121.818 122.820 0.004 0.000 4.989 5 A HA -0.412 nan 4.320 nan 0.000 0.363 5 A C -0.391 177.193 177.584 -0.001 0.000 1.592 5 A CA 2.389 54.427 52.037 0.002 0.000 0.704 5 A CB -0.490 18.512 19.000 0.003 0.000 1.532 5 A HN -0.206 7.734 8.150 0.005 0.214 0.440 6 I N 0.089 120.658 120.570 -0.001 0.000 2.607 6 I HA 0.180 nan 4.170 nan 0.000 0.290 6 I C -1.454 174.662 176.117 -0.002 0.000 1.129 6 I CA 0.188 61.485 61.300 -0.004 0.000 1.042 6 I CB 1.170 39.167 38.000 -0.005 0.000 1.242 6 I HN -0.105 8.104 8.210 -0.000 0.000 0.421 7 Q N 8.519 128.318 119.800 -0.001 0.000 1.683 7 Q HA -0.025 nan 4.340 nan 0.000 0.146 7 Q C 0.276 176.276 176.000 0.001 0.000 0.513 7 Q CA 0.620 56.423 55.803 -0.000 0.000 0.826 7 Q CB 0.759 29.497 28.738 0.001 0.000 0.916 7 Q HN 0.384 8.653 8.270 -0.003 0.000 0.218 8 A N -0.795 122.027 122.820 0.002 0.000 3.976 8 A HA -0.405 nan 4.320 nan 0.000 0.246 8 A C 0.328 177.914 177.584 0.004 0.000 0.591 8 A CA 1.399 53.438 52.037 0.004 0.000 1.143 8 A CB -1.199 17.804 19.000 0.005 0.000 1.238 8 A HN 0.208 8.359 8.150 0.002 0.000 0.666 9 Q N -2.948 116.853 119.800 0.002 0.000 1.890 9 Q HA -0.355 nan 4.340 nan 0.000 0.435 9 Q C 0.110 176.110 176.000 -0.000 0.000 0.839 9 Q CA 0.511 56.314 55.803 0.001 0.000 0.778 9 Q CB -0.460 28.278 28.738 -0.001 0.000 3.954 9 Q HN 0.005 8.188 8.270 0.002 0.089 0.790 10 G N -0.944 107.854 108.800 -0.004 0.000 2.428 10 G HA2 -0.122 nan 3.960 nan 0.000 0.293 10 G HA3 -0.122 nan 3.960 nan 0.000 0.293 10 G C -0.457 174.438 174.900 -0.008 0.000 1.059 10 G CA -0.622 44.473 45.100 -0.008 0.000 1.194 10 G HN 0.191 8.478 8.290 -0.005 0.000 0.435 11 D N 5.415 125.812 120.400 -0.005 0.000 2.088 11 D HA -0.241 nan 4.640 nan 0.000 0.196 11 D C -0.212 176.078 176.300 -0.016 0.000 0.983 11 D CA 1.933 55.932 54.000 -0.002 0.000 0.846 11 D CB -0.081 40.728 40.800 0.015 0.000 0.992 11 D HN -0.382 7.987 8.370 -0.001 0.000 0.448 12 L N -2.118 119.083 121.223 -0.036 0.000 2.334 12 L HA 0.411 nan 4.340 nan 0.000 0.272 12 L C 0.094 176.929 176.870 -0.058 0.000 1.020 12 L CA -1.065 53.743 54.840 -0.054 0.000 0.812 12 L CB 2.700 44.704 42.059 -0.091 0.000 1.264 12 L HN -0.526 7.679 8.230 -0.041 0.000 0.439 13 T N -0.899 113.621 114.554 -0.056 0.000 2.888 13 T HA 0.099 nan 4.350 nan 0.000 0.301 13 T C 1.852 176.512 174.700 -0.067 0.000 1.001 13 T CA 0.130 62.199 62.100 -0.052 0.000 1.147 13 T CB 0.597 69.438 68.868 -0.045 0.000 0.931 13 T HN -0.092 8.364 8.240 -0.056 -0.249 0.541 14 L N 4.288 125.474 121.223 -0.062 0.000 2.113 14 L HA -0.548 nan 4.340 nan 0.000 0.221 14 L C 1.702 178.524 176.870 -0.080 0.000 1.084 14 L CA 4.004 58.802 54.840 -0.071 0.000 0.787 14 L CB -0.712 41.314 42.059 -0.055 0.000 0.893 14 L HN 0.709 8.908 8.230 -0.052 0.000 0.440 15 A N -3.718 119.059 122.820 -0.071 0.000 1.972 15 A HA -0.284 nan 4.320 nan 0.000 0.219 15 A C 2.604 180.129 177.584 -0.099 0.000 1.169 15 A CA 2.806 54.799 52.037 -0.073 0.000 0.635 15 A CB -0.938 18.027 19.000 -0.059 0.000 0.810 15 A HN 0.126 8.222 8.150 -0.061 0.017 0.446 16 Q N -1.494 118.239 119.800 -0.111 0.000 2.079 16 Q HA -0.354 nan 4.340 nan 0.000 0.200 16 Q C 2.523 178.398 176.000 -0.209 0.000 0.974 16 Q CA 3.027 58.739 55.803 -0.152 0.000 0.840 16 Q CB -0.089 28.567 28.738 -0.137 0.000 0.898 16 Q HN 0.227 8.322 8.270 -0.096 0.117 0.430 17 K N 0.334 120.621 120.400 -0.188 0.000 2.032 17 K HA -0.344 nan 4.320 nan 0.000 0.209 17 K C 2.508 178.985 176.600 -0.205 0.000 1.048 17 K CA 3.103 59.257 56.287 -0.221 0.000 0.927 17 K CB -0.537 31.859 32.500 -0.173 0.000 0.712 17 K HN -0.698 7.378 8.250 -0.149 0.085 0.441 18 K N -1.038 119.275 120.400 -0.144 0.000 2.020 18 K HA -0.322 nan 4.320 nan 0.000 0.212 18 K C 2.596 179.125 176.600 -0.117 0.000 1.050 18 K CA 2.876 59.099 56.287 -0.107 0.000 0.929 18 K CB -0.288 32.167 32.500 -0.075 0.000 0.714 18 K HN -0.161 8.013 8.250 -0.127 0.000 0.443 19 I N -0.826 119.665 120.570 -0.132 0.000 2.353 19 I HA -0.263 nan 4.170 nan 0.000 0.248 19 I C 1.794 177.798 176.117 -0.188 0.000 1.119 19 I CA 2.264 63.493 61.300 -0.118 0.000 1.417 19 I CB 0.172 38.112 38.000 -0.101 0.000 1.078 19 I HN -0.615 7.512 8.210 -0.137 0.000 0.421 20 V N 0.819 120.503 119.914 -0.383 0.000 2.515 20 V HA -0.419 nan 4.120 nan 0.000 0.250 20 V C 1.323 177.177 176.094 -0.400 0.000 1.058 20 V CA 3.576 65.468 62.300 -0.680 0.000 1.064 20 V CB -0.547 30.664 31.823 -1.019 0.000 0.675 20 V HN 0.137 8.108 8.190 -0.367 0.000 0.461 21 R N -0.440 119.887 120.500 -0.288 0.000 2.075 21 R HA -0.303 nan 4.340 nan 0.000 0.226 21 R C 1.709 177.931 176.300 -0.130 0.000 1.114 21 R CA 3.397 59.357 56.100 -0.233 0.000 0.972 21 R CB -0.197 29.974 30.300 -0.215 0.000 0.869 21 R HN -0.302 7.791 8.270 -0.296 0.000 0.437 22 K N -1.437 118.937 120.400 -0.044 0.000 2.026 22 K HA -0.273 nan 4.320 nan 0.000 0.208 22 K C 2.336 178.981 176.600 0.075 0.000 1.048 22 K CA 3.663 59.971 56.287 0.035 0.000 0.929 22 K CB -0.145 32.364 32.500 0.015 0.000 0.713 22 K HN -0.523 7.680 8.250 -0.079 0.000 0.439 23 T N 1.082 115.702 114.554 0.109 0.000 2.812 23 T HA -0.141 nan 4.350 nan 0.000 0.264 23 T C 1.044 175.857 174.700 0.189 0.000 1.042 23 T CA 4.586 66.794 62.100 0.180 0.000 1.140 23 T CB -0.500 68.550 68.868 0.304 0.000 0.870 23 T HN -0.561 7.727 8.240 0.080 0.000 0.445 24 W N 1.806 123.201 121.300 0.157 0.000 2.335 24 W HA -0.507 nan 4.660 nan 0.000 0.311 24 W C 1.519 178.087 176.519 0.080 0.000 1.213 24 W CA 4.237 61.669 57.345 0.145 0.000 1.274 24 W CB -0.004 29.514 29.460 0.096 0.000 1.148 24 W HN -0.583 7.857 8.180 0.432 0.000 0.498 25 H N -1.958 117.067 119.070 -0.075 0.000 2.457 25 H HA -0.387 nan 4.556 nan 0.000 0.294 25 H C 2.534 177.747 175.328 -0.193 0.000 1.064 25 H CA 2.727 58.677 56.048 -0.162 0.000 1.330 25 H CB 0.186 29.947 29.762 -0.002 0.000 1.395 25 H HN -0.234 8.054 8.280 0.012 0.000 0.541 26 Q N 0.555 120.338 119.800 -0.029 0.000 2.084 26 Q HA -0.326 nan 4.340 nan 0.000 0.202 26 Q C 2.246 178.134 176.000 -0.186 0.000 0.978 26 Q CA 3.114 58.872 55.803 -0.076 0.000 0.844 26 Q CB 0.014 28.729 28.738 -0.038 0.000 0.898 26 Q HN -0.199 7.985 8.270 0.018 0.097 0.426 27 L N 0.105 121.136 121.223 -0.320 0.000 2.023 27 L HA -0.242 nan 4.340 nan 0.000 0.205 27 L C 1.659 178.173 176.870 -0.594 0.000 1.073 27 L CA 2.737 57.245 54.840 -0.553 0.000 0.745 27 L CB -0.294 41.316 42.059 -0.748 0.000 0.900 27 L HN -0.046 8.018 8.230 -0.275 0.000 0.435 28 M N -1.951 117.257 119.600 -0.653 0.000 2.082 28 M HA -0.509 nan 4.480 nan 0.000 0.258 28 M C 1.842 178.023 176.300 -0.199 0.000 1.069 28 M CA 3.649 58.698 55.300 -0.418 0.000 1.102 28 M CB -0.203 32.111 32.600 -0.477 0.000 1.336 28 M HN -0.131 7.673 8.290 -0.810 0.000 0.404 29 R N -3.661 116.735 120.500 -0.173 0.000 2.083 29 R HA -0.264 nan 4.340 nan 0.000 0.237 29 R C 1.654 177.903 176.300 -0.086 0.000 1.137 29 R CA 2.461 58.497 56.100 -0.107 0.000 0.951 29 R CB 0.093 30.340 30.300 -0.089 0.000 0.851 29 R HN -0.167 7.877 8.270 -0.198 0.108 0.434 30 N N -5.062 113.573 118.700 -0.108 0.000 2.392 30 N HA 0.014 nan 4.740 nan 0.000 0.177 30 N C -0.280 175.190 175.510 -0.066 0.000 1.066 30 N CA 1.594 54.595 53.050 -0.080 0.000 0.895 30 N CB 1.039 39.475 38.487 -0.085 0.000 0.988 30 N HN -0.387 7.904 8.380 -0.149 0.000 0.457 31 K N -0.144 120.209 120.400 -0.079 0.000 2.572 31 K HA 0.394 nan 4.320 nan 0.000 0.244 31 K C 0.132 176.754 176.600 0.037 0.000 0.965 31 K CA -1.629 54.650 56.287 -0.012 0.000 0.943 31 K CB 0.145 32.639 32.500 -0.011 0.000 1.154 31 K HN -0.256 7.920 8.250 -0.124 0.000 0.447 32 T N 2.739 117.315 114.554 0.037 0.000 2.746 32 T HA -0.175 nan 4.350 nan 0.000 0.267 32 T C 0.831 175.583 174.700 0.086 0.000 1.039 32 T CA 2.812 64.940 62.100 0.047 0.000 1.142 32 T CB -0.144 68.742 68.868 0.030 0.000 0.866 32 T HN 0.718 8.971 8.240 0.022 0.000 0.444 33 S N -0.047 115.710 115.700 0.095 0.000 2.583 33 S HA 0.206 nan 4.470 nan 0.000 0.239 33 S C 0.558 175.228 174.600 0.118 0.000 0.966 33 S CA -0.611 57.644 58.200 0.092 0.000 0.973 33 S CB 0.140 63.375 63.200 0.059 0.000 0.794 33 S HN -0.075 8.288 8.310 0.088 0.000 0.463 34 F N 4.773 124.730 119.950 0.013 0.000 2.082 34 F HA -0.486 nan 4.527 nan 0.000 0.298 34 F C 0.299 176.144 175.800 0.075 0.000 1.091 34 F CA 4.124 62.130 58.000 0.010 0.000 1.230 34 F CB -0.099 38.873 39.000 -0.047 0.000 0.983 34 F HN -0.673 7.703 8.300 0.280 0.092 0.485 35 V N -4.538 115.230 119.914 -0.243 0.000 2.488 35 V HA -0.363 nan 4.120 nan 0.000 0.246 35 V C 1.855 177.949 176.094 0.000 0.000 1.046 35 V CA 3.686 65.842 62.300 -0.240 0.000 1.053 35 V CB -1.162 30.737 31.823 0.126 0.000 0.679 35 V HN 0.242 8.429 8.190 0.042 0.029 0.458 36 T N -0.224 114.351 114.554 0.034 0.000 2.708 36 T HA -0.371 nan 4.350 nan 0.000 0.266 36 T C 1.648 176.362 174.700 0.024 0.000 1.037 36 T CA 3.999 66.138 62.100 0.064 0.000 1.146 36 T CB -1.069 67.820 68.868 0.036 0.000 0.865 36 T HN -0.318 7.942 8.240 0.033 0.000 0.435 37 D N 2.463 122.846 120.400 -0.028 0.000 2.149 37 D HA -0.257 nan 4.640 nan 0.000 0.198 37 D C 2.247 178.479 176.300 -0.114 0.000 0.990 37 D CA 3.288 57.262 54.000 -0.043 0.000 0.839 37 D CB -0.553 40.240 40.800 -0.011 0.000 0.948 37 D HN -0.216 8.143 8.370 -0.018 0.000 0.460 38 V N -0.571 119.205 119.914 -0.231 0.000 2.343 38 V HA -0.395 nan 4.120 nan 0.000 0.247 38 V C 1.709 177.580 176.094 -0.371 0.000 1.051 38 V CA 4.328 66.426 62.300 -0.336 0.000 1.036 38 V CB -0.611 30.902 31.823 -0.517 0.000 0.654 38 V HN 0.037 7.969 8.190 -0.309 0.073 0.451 39 F N -0.758 119.044 119.950 -0.247 0.000 2.186 39 F HA -0.310 nan 4.527 nan 0.000 0.299 39 F C 1.731 177.132 175.800 -0.664 0.000 1.090 39 F CA 4.141 61.869 58.000 -0.453 0.000 1.307 39 F CB -0.065 38.717 39.000 -0.363 0.000 1.019 39 F HN -0.752 7.506 8.300 0.074 0.086 0.489 40 I N -3.998 116.464 120.570 -0.180 0.000 2.700 40 I HA -0.401 nan 4.170 nan 0.000 0.261 40 I C 0.861 176.955 176.117 -0.039 0.000 1.219 40 I CA 2.142 63.397 61.300 -0.076 0.000 1.463 40 I CB -1.484 36.520 38.000 0.007 0.000 1.092 40 I HN 0.230 8.396 8.210 -0.074 0.000 0.452 41 R N -1.762 118.685 120.500 -0.088 0.000 2.112 41 R HA -0.072 nan 4.340 nan 0.000 0.216 41 R C 2.177 178.520 176.300 0.073 0.000 1.080 41 R CA 2.516 58.627 56.100 0.018 0.000 0.996 41 R CB 0.805 31.102 30.300 -0.006 0.000 0.902 41 R HN -0.792 7.218 8.270 -0.165 0.161 0.449 42 I N 0.958 121.455 120.570 -0.121 0.000 2.208 42 I HA -0.517 nan 4.170 nan 0.000 0.245 42 I C 1.901 178.171 176.117 0.254 0.000 1.097 42 I CA 4.279 65.547 61.300 -0.053 0.000 1.363 42 I CB -0.150 37.705 38.000 -0.242 0.000 1.051 42 I HN -0.279 7.759 8.210 -0.287 0.000 0.413 43 F N -3.581 116.443 119.950 0.123 0.000 2.546 43 F HA -0.245 nan 4.527 nan 0.000 0.298 43 F C 0.776 176.636 175.800 0.100 0.000 1.120 43 F CA 0.091 58.165 58.000 0.124 0.000 1.456 43 F CB -1.732 37.341 39.000 0.123 0.000 1.088 43 F HN -0.294 7.920 8.300 -0.144 0.000 0.572 44 A N -1.546 121.444 122.820 0.284 0.000 1.878 44 A HA -0.114 nan 4.320 nan 0.000 0.213 44 A C 1.387 179.042 177.584 0.119 0.000 1.192 44 A CA 1.852 53.982 52.037 0.155 0.000 0.619 44 A CB -0.075 18.980 19.000 0.091 0.000 0.837 44 A HN -0.104 8.012 8.150 0.273 0.197 0.446 45 Y N -3.076 117.253 120.300 0.049 0.000 2.373 45 Y HA -0.193 nan 4.550 nan 0.000 0.293 45 Y C 0.449 176.367 175.900 0.030 0.000 1.129 45 Y CA 2.587 60.700 58.100 0.022 0.000 1.226 45 Y CB 0.882 39.339 38.460 -0.006 0.000 1.000 45 Y HN -0.515 8.020 8.280 0.425 0.000 0.549 46 D N -3.362 117.181 120.400 0.238 0.000 2.328 46 D HA 0.337 nan 4.640 nan 0.000 0.243 46 D C -2.004 174.395 176.300 0.165 0.000 1.324 46 D CA -2.585 51.509 54.000 0.157 0.000 0.966 46 D CB 1.202 42.073 40.800 0.117 0.000 1.324 46 D HN -0.336 8.172 8.370 0.281 0.031 0.549 47 P HA -0.059 nan 4.420 nan 0.000 0.221 47 P C 0.838 178.145 177.300 0.012 0.000 1.150 47 P CA 1.396 64.529 63.100 0.056 0.000 0.800 47 P CB 0.510 32.230 31.700 0.032 0.000 0.787 48 S N -0.563 115.156 115.700 0.031 0.000 2.399 48 S HA -0.312 nan 4.470 nan 0.000 0.231 48 S C 1.327 175.952 174.600 0.042 0.000 1.022 48 S CA 3.100 61.314 58.200 0.023 0.000 0.983 48 S CB -0.717 62.505 63.200 0.037 0.000 0.803 48 S HN -0.277 8.150 8.310 0.042 -0.092 0.480 49 A N 0.532 123.426 122.820 0.122 0.000 2.032 49 A HA -0.234 nan 4.320 nan 0.000 0.221 49 A C 1.380 178.913 177.584 -0.085 0.000 1.165 49 A CA 2.443 54.616 52.037 0.226 0.000 0.645 49 A CB -1.006 18.296 19.000 0.504 0.000 0.807 49 A HN -0.461 7.894 8.150 0.135 -0.124 0.453 50 Q N -3.276 116.270 119.800 -0.423 0.000 2.083 50 Q HA -0.245 nan 4.340 nan 0.000 0.198 50 Q C 2.442 178.300 176.000 -0.236 0.000 0.969 50 Q CA 2.923 58.285 55.803 -0.735 0.000 0.838 50 Q CB 0.083 28.492 28.738 -0.548 0.000 0.900 50 Q HN -0.369 7.620 8.270 -0.224 0.147 0.436 51 N N -0.314 118.305 118.700 -0.134 0.000 2.289 51 N HA -0.248 nan 4.740 nan 0.000 0.184 51 N C 1.244 176.708 175.510 -0.075 0.000 1.016 51 N CA 2.190 55.195 53.050 -0.074 0.000 0.872 51 N CB -0.373 38.083 38.487 -0.052 0.000 0.973 51 N HN -0.152 8.040 8.380 -0.124 0.114 0.433 52 K N -2.341 117.987 120.400 -0.119 0.000 2.360 52 K HA -0.145 nan 4.320 nan 0.000 0.201 52 K C 0.594 177.008 176.600 -0.309 0.000 1.046 52 K CA 0.598 56.735 56.287 -0.250 0.000 0.945 52 K CB 0.009 32.258 32.500 -0.417 0.000 0.750 52 K HN -0.659 7.505 8.250 -0.097 0.027 0.464 53 F N -0.323 119.534 119.950 -0.155 0.000 2.293 53 F HA 0.406 nan 4.527 nan 0.000 0.370 53 F C -1.784 173.949 175.800 -0.111 0.000 1.090 53 F CA -2.189 55.733 58.000 -0.130 0.000 1.133 53 F CB -0.380 38.538 39.000 -0.136 0.000 1.360 53 F HN -0.566 7.649 8.300 0.103 0.148 0.489 54 P HA -0.256 nan 4.420 nan 0.000 0.214 54 P C 1.190 178.501 177.300 0.019 0.000 1.163 54 P CA 2.662 65.770 63.100 0.015 0.000 0.883 54 P CB 0.147 31.845 31.700 -0.004 0.000 0.788 55 Q N -2.424 117.394 119.800 0.031 0.000 2.181 55 Q HA -0.255 nan 4.340 nan 0.000 0.205 55 Q C 1.463 177.465 176.000 0.004 0.000 0.980 55 Q CA 2.736 58.549 55.803 0.017 0.000 0.862 55 Q CB -1.158 27.593 28.738 0.022 0.000 0.905 55 Q HN 0.466 8.762 8.270 0.044 0.000 0.429 56 M N -2.058 117.543 119.600 0.000 0.000 2.441 56 M HA 0.102 nan 4.480 nan 0.000 0.244 56 M C -1.427 174.844 176.300 -0.048 0.000 1.122 56 M CA -0.855 54.426 55.300 -0.032 0.000 1.041 56 M CB 1.392 33.952 32.600 -0.067 0.000 1.438 56 M HN -0.656 7.616 8.290 0.027 0.034 0.484 57 A N -0.644 122.152 122.820 -0.040 0.000 2.505 57 A HA -0.180 nan 4.320 nan 0.000 0.271 57 A C 0.211 177.769 177.584 -0.044 0.000 1.112 57 A CA 1.168 53.168 52.037 -0.061 0.000 0.781 57 A CB -1.127 17.845 19.000 -0.046 0.000 1.059 57 A HN -0.498 7.465 8.150 -0.015 0.178 0.508 58 G N 4.657 113.428 108.800 -0.049 0.000 2.183 58 G HA2 -0.319 nan 3.960 nan 0.000 0.168 58 G HA3 -0.319 nan 3.960 nan 0.000 0.168 58 G C -0.855 174.034 174.900 -0.018 0.000 1.008 58 G CA -0.484 44.599 45.100 -0.028 0.000 0.677 58 G HN -0.059 8.382 8.290 -0.072 -0.194 0.498 59 M N 0.622 120.211 119.600 -0.018 0.000 2.359 59 M HA 0.152 nan 4.480 nan 0.000 0.322 59 M C -0.751 175.559 176.300 0.017 0.000 1.166 59 M CA -0.458 54.841 55.300 -0.001 0.000 1.067 59 M CB 1.976 34.575 32.600 -0.002 0.000 1.523 59 M HN -0.409 7.861 8.290 -0.033 0.000 0.467 60 S N 0.743 116.455 115.700 0.020 0.000 2.537 60 S HA 0.178 nan 4.470 nan 0.000 0.275 60 S C 1.161 175.786 174.600 0.042 0.000 1.272 60 S CA -1.359 56.859 58.200 0.030 0.000 1.050 60 S CB 1.758 64.969 63.200 0.019 0.000 0.961 60 S HN -0.180 8.314 8.310 0.014 -0.175 0.496 61 A N 6.640 129.495 122.820 0.057 0.000 1.968 61 A HA -0.470 nan 4.320 nan 0.000 0.227 61 A C 2.156 179.766 177.584 0.044 0.000 1.381 61 A CA 3.301 55.375 52.037 0.062 0.000 0.697 61 A CB -1.200 17.832 19.000 0.052 0.000 0.836 61 A HN 0.997 9.183 8.150 0.061 0.000 0.497 62 S N -2.595 113.124 115.700 0.030 0.000 2.402 62 S HA -0.231 nan 4.470 nan 0.000 0.229 62 S C 1.793 176.405 174.600 0.020 0.000 1.021 62 S CA 3.209 61.423 58.200 0.022 0.000 0.974 62 S CB -0.507 62.703 63.200 0.017 0.000 0.800 62 S HN 0.030 8.355 8.310 0.028 0.001 0.484 63 Q N -1.933 117.878 119.800 0.019 0.000 2.282 63 Q HA 0.121 nan 4.340 nan 0.000 0.206 63 Q C 0.891 176.899 176.000 0.014 0.000 0.878 63 Q CA 0.509 56.320 55.803 0.014 0.000 0.944 63 Q CB 0.155 28.899 28.738 0.009 0.000 1.100 63 Q HN -0.271 8.012 8.270 0.021 0.000 0.509 64 L N 0.131 121.371 121.223 0.028 0.000 2.068 64 L HA -0.108 nan 4.340 nan 0.000 0.204 64 L C 1.449 178.335 176.870 0.026 0.000 1.076 64 L CA 1.979 56.843 54.840 0.039 0.000 0.753 64 L CB 0.477 42.591 42.059 0.091 0.000 0.910 64 L HN 0.037 8.149 8.230 0.034 0.139 0.439 65 R N -1.884 118.633 120.500 0.028 0.000 2.241 65 R HA -0.262 nan 4.340 nan 0.000 0.224 65 R C 0.468 176.775 176.300 0.012 0.000 1.101 65 R CA 2.325 58.438 56.100 0.021 0.000 0.995 65 R CB -0.156 30.158 30.300 0.023 0.000 0.870 65 R HN -0.157 8.133 8.270 0.034 0.000 0.463 66 S N -2.175 113.530 115.700 0.008 0.000 2.525 66 S HA 0.158 nan 4.470 nan 0.000 0.242 66 S C -1.986 172.613 174.600 -0.001 0.000 1.164 66 S CA -0.304 57.899 58.200 0.005 0.000 1.154 66 S CB 0.096 63.300 63.200 0.007 0.000 0.875 66 S HN -0.377 7.904 8.310 0.010 0.036 0.482 67 S N 0.852 116.547 115.700 -0.009 0.000 2.437 67 S HA 0.310 nan 4.470 nan 0.000 0.305 67 S C 0.335 174.924 174.600 -0.018 0.000 1.109 67 S CA -2.269 55.921 58.200 -0.018 0.000 1.099 67 S CB 0.944 64.123 63.200 -0.035 0.000 1.004 67 S HN -0.707 7.541 8.310 -0.010 0.056 0.475 68 R N 7.357 127.852 120.500 -0.008 0.000 2.103 68 R HA -0.408 nan 4.340 nan 0.000 0.242 68 R C 1.667 177.965 176.300 -0.002 0.000 1.142 68 R CA 3.772 59.871 56.100 -0.001 0.000 0.960 68 R CB -0.399 29.904 30.300 0.006 0.000 0.858 68 R HN 0.887 9.153 8.270 -0.005 0.000 0.439 69 Q N -1.353 118.442 119.800 -0.009 0.000 2.124 69 Q HA -0.256 nan 4.340 nan 0.000 0.202 69 Q C 2.281 178.246 176.000 -0.059 0.000 0.977 69 Q CA 2.917 58.716 55.803 -0.006 0.000 0.850 69 Q CB -0.588 28.150 28.738 0.001 0.000 0.901 69 Q HN 0.259 8.523 8.270 -0.009 0.000 0.429 70 M N -0.123 119.409 119.600 -0.114 0.000 2.098 70 M HA -0.256 nan 4.480 nan 0.000 0.262 70 M C 2.223 178.472 176.300 -0.086 0.000 1.072 70 M CA 2.364 57.562 55.300 -0.170 0.000 1.133 70 M CB -0.616 31.913 32.600 -0.118 0.000 1.344 70 M HN -0.560 7.570 8.290 -0.084 0.109 0.414 71 Q N -1.127 118.648 119.800 -0.041 0.000 2.050 71 Q HA -0.375 nan 4.340 nan 0.000 0.202 71 Q C 2.156 178.152 176.000 -0.007 0.000 0.980 71 Q CA 3.364 59.157 55.803 -0.015 0.000 0.840 71 Q CB -0.186 28.551 28.738 -0.001 0.000 0.898 71 Q HN 0.254 8.501 8.270 -0.038 0.000 0.424 72 A N -1.984 120.840 122.820 0.006 0.000 1.969 72 A HA -0.272 nan 4.320 nan 0.000 0.218 72 A C 1.590 179.187 177.584 0.022 0.000 1.169 72 A CA 2.869 54.917 52.037 0.020 0.000 0.635 72 A CB -0.890 18.130 19.000 0.034 0.000 0.810 72 A HN 0.199 8.352 8.150 0.004 0.000 0.445 73 H N -0.012 119.023 119.070 -0.059 0.000 2.363 73 H HA -0.247 nan 4.556 nan 0.000 0.301 73 H C 1.790 177.057 175.328 -0.101 0.000 1.074 73 H CA 3.708 59.720 56.048 -0.061 0.000 1.354 73 H CB 0.657 30.377 29.762 -0.071 0.000 1.397 73 H HN -0.218 8.030 8.280 0.073 0.076 0.516 74 A N -0.468 122.237 122.820 -0.191 0.000 1.933 74 A HA -0.290 nan 4.320 nan 0.000 0.218 74 A C 2.140 179.708 177.584 -0.026 0.000 1.175 74 A CA 3.193 55.146 52.037 -0.139 0.000 0.628 74 A CB -0.568 18.407 19.000 -0.042 0.000 0.814 74 A HN 0.195 8.289 8.150 -0.093 0.000 0.444 75 I N -4.000 116.567 120.570 -0.006 0.000 2.617 75 I HA -0.465 nan 4.170 nan 0.000 0.256 75 I C 1.984 178.121 176.117 0.034 0.000 1.167 75 I CA 3.170 64.498 61.300 0.047 0.000 1.469 75 I CB -0.807 37.221 38.000 0.047 0.000 1.098 75 I HN -0.111 8.088 8.210 -0.019 0.000 0.436 76 R N 0.055 120.535 120.500 -0.033 0.000 2.115 76 R HA -0.240 nan 4.340 nan 0.000 0.226 76 R C 2.598 178.867 176.300 -0.052 0.000 1.100 76 R CA 3.722 59.795 56.100 -0.045 0.000 0.980 76 R CB -0.270 29.983 30.300 -0.078 0.000 0.875 76 R HN -0.619 7.614 8.270 -0.061 0.000 0.445 77 V N 1.350 121.202 119.914 -0.104 0.000 2.244 77 V HA -0.375 nan 4.120 nan 0.000 0.244 77 V C 1.743 177.923 176.094 0.143 0.000 1.042 77 V CA 4.534 66.826 62.300 -0.013 0.000 1.006 77 V CB -0.857 30.991 31.823 0.041 0.000 0.641 77 V HN 0.007 7.998 8.190 -0.206 0.076 0.446 78 S N -1.010 114.825 115.700 0.225 0.000 2.390 78 S HA -0.473 nan 4.470 nan 0.000 0.234 78 S C 2.391 177.171 174.600 0.301 0.000 1.063 78 S CA 3.825 62.241 58.200 0.361 0.000 1.108 78 S CB -0.618 62.760 63.200 0.297 0.000 0.975 78 S HN 0.070 8.486 8.310 0.176 0.000 0.442 79 S N 1.202 117.011 115.700 0.181 0.000 2.371 79 S HA -0.256 nan 4.470 nan 0.000 0.224 79 S C 2.256 176.927 174.600 0.118 0.000 1.029 79 S CA 3.967 62.257 58.200 0.150 0.000 0.978 79 S CB 0.061 63.321 63.200 0.100 0.000 0.833 79 S HN 0.005 8.295 8.310 0.136 0.101 0.466 80 I N 2.834 123.451 120.570 0.078 0.000 2.208 80 I HA -0.460 nan 4.170 nan 0.000 0.245 80 I C 1.475 177.626 176.117 0.057 0.000 1.097 80 I CA 3.664 64.993 61.300 0.048 0.000 1.363 80 I CB -0.210 37.795 38.000 0.009 0.000 1.051 80 I HN -0.603 7.647 8.210 0.066 0.000 0.413 81 M N -0.840 118.792 119.600 0.053 0.000 2.059 81 M HA -0.520 nan 4.480 nan 0.000 0.259 81 M C 2.331 178.581 176.300 -0.083 0.000 1.072 81 M CA 4.638 59.892 55.300 -0.078 0.000 1.117 81 M CB -0.506 31.961 32.600 -0.221 0.000 1.320 81 M HN 0.138 8.474 8.290 0.088 0.007 0.408 82 S N -0.256 115.533 115.700 0.149 0.000 2.419 82 S HA -0.360 nan 4.470 nan 0.000 0.235 82 S C 2.366 177.054 174.600 0.147 0.000 1.019 82 S CA 3.478 61.829 58.200 0.251 0.000 0.982 82 S CB -0.460 62.993 63.200 0.422 0.000 0.789 82 S HN 0.074 8.555 8.310 0.284 0.000 0.490 83 E N 1.914 122.187 120.200 0.122 0.000 2.072 83 E HA -0.299 nan 4.350 nan 0.000 0.191 83 E C 1.932 178.600 176.600 0.113 0.000 0.985 83 E CA 2.804 59.267 56.400 0.105 0.000 0.801 83 E CB 0.150 29.904 29.700 0.091 0.000 0.750 83 E HN -0.384 7.939 8.360 0.122 0.111 0.452 84 Y N -0.361 119.908 120.300 -0.051 0.000 2.133 84 Y HA -0.327 nan 4.550 nan 0.000 0.287 84 Y C 1.580 177.412 175.900 -0.113 0.000 1.134 84 Y CA 2.850 60.901 58.100 -0.081 0.000 1.133 84 Y CB 0.461 38.861 38.460 -0.100 0.000 0.987 84 Y HN -0.479 7.921 8.280 0.199 0.000 0.502 85 V N -1.734 117.998 119.914 -0.302 0.000 2.660 85 V HA -0.551 nan 4.120 nan 0.000 0.257 85 V C 1.740 177.680 176.094 -0.257 0.000 1.088 85 V CA 3.574 65.608 62.300 -0.444 0.000 1.106 85 V CB -1.521 30.045 31.823 -0.428 0.000 0.686 85 V HN -0.080 8.029 8.190 -0.135 0.000 0.481 86 E N -2.349 117.791 120.200 -0.100 0.000 2.085 86 E HA -0.360 nan 4.350 nan 0.000 0.194 86 E C 2.096 178.653 176.600 -0.073 0.000 0.994 86 E CA 2.981 59.369 56.400 -0.020 0.000 0.801 86 E CB 0.014 29.733 29.700 0.031 0.000 0.743 86 E HN -0.479 7.789 8.360 -0.061 0.055 0.453 87 E N -4.456 115.671 120.200 -0.123 0.000 2.665 87 E HA 0.070 nan 4.350 nan 0.000 0.225 87 E C 0.384 176.876 176.600 -0.180 0.000 0.922 87 E CA -0.775 55.556 56.400 -0.115 0.000 1.242 87 E CB 2.555 32.226 29.700 -0.048 0.000 1.197 87 E HN -0.538 7.737 8.360 -0.142 0.000 0.581 88 L N 0.359 121.380 121.223 -0.337 0.000 3.737 88 L HA -0.351 nan 4.340 nan 0.000 0.418 88 L C -1.549 175.263 176.870 -0.096 0.000 1.216 88 L CA 1.192 55.736 54.840 -0.494 0.000 0.915 88 L CB -1.751 40.012 42.059 -0.494 0.000 1.834 88 L HN 0.144 8.151 8.230 -0.370 0.000 0.943 89 D N -0.640 119.768 120.400 0.015 0.000 2.359 89 D HA 0.041 nan 4.640 nan 0.000 0.250 89 D C 1.055 177.434 176.300 0.132 0.000 1.264 89 D CA -0.857 53.178 54.000 0.058 0.000 0.911 89 D CB 0.113 40.937 40.800 0.040 0.000 1.056 89 D HN -0.219 8.135 8.370 0.001 0.017 0.499 90 S N 6.001 121.767 115.700 0.108 0.000 2.413 90 S HA -0.298 nan 4.470 nan 0.000 0.237 90 S C 1.077 175.700 174.600 0.038 0.000 1.044 90 S CA 2.607 60.859 58.200 0.087 0.000 1.024 90 S CB 0.028 63.257 63.200 0.048 0.000 0.829 90 S HN 0.159 8.513 8.310 0.072 0.000 0.475 91 D N 1.196 121.615 120.400 0.030 0.000 2.593 91 D HA 0.201 nan 4.640 nan 0.000 0.241 91 D C -0.162 176.144 176.300 0.011 0.000 1.257 91 D CA 0.488 54.495 54.000 0.012 0.000 0.828 91 D CB 0.887 41.691 40.800 0.007 0.000 1.049 91 D HN -0.699 7.870 8.370 0.035 -0.179 0.490 92 I N -5.583 115.000 120.570 0.023 0.000 4.018 92 I HA 0.234 nan 4.170 nan 0.000 0.337 92 I C -0.012 176.105 176.117 0.000 0.000 1.327 92 I CA -0.427 60.884 61.300 0.018 0.000 1.100 92 I CB 0.195 38.215 38.000 0.034 0.000 1.025 92 I HN -0.545 7.640 8.210 0.042 0.050 0.396 93 L N 3.020 124.230 121.223 -0.022 0.000 2.027 93 L HA -0.064 nan 4.340 nan 0.000 0.206 93 L C -1.130 175.703 176.870 -0.061 0.000 1.074 93 L CA 4.920 59.712 54.840 -0.079 0.000 0.745 93 L CB -2.970 39.017 42.059 -0.121 0.000 0.898 93 L HN -0.736 7.416 8.230 -0.008 0.073 0.433 94 P HA -0.296 nan 4.420 nan 0.000 0.216 94 P C 0.826 178.111 177.300 -0.024 0.000 1.157 94 P CA 2.854 65.936 63.100 -0.030 0.000 0.880 94 P CB -0.425 31.264 31.700 -0.018 0.000 0.791 95 E N -3.392 116.798 120.200 -0.017 0.000 2.170 95 E HA -0.140 nan 4.350 nan 0.000 0.191 95 E C 2.419 179.008 176.600 -0.017 0.000 0.981 95 E CA 1.501 57.893 56.400 -0.013 0.000 0.830 95 E CB -0.415 29.282 29.700 -0.005 0.000 0.775 95 E HN -0.005 8.346 8.360 -0.014 0.000 0.470 96 L N -0.178 121.032 121.223 -0.023 0.000 1.989 96 L HA -0.296 nan 4.340 nan 0.000 0.211 96 L C 1.709 178.556 176.870 -0.039 0.000 1.071 96 L CA 2.953 57.776 54.840 -0.028 0.000 0.749 96 L CB 0.083 42.119 42.059 -0.039 0.000 0.890 96 L HN -0.731 7.484 8.230 -0.024 0.000 0.431 97 L N -6.460 114.730 121.223 -0.055 0.000 2.599 97 L HA -0.098 nan 4.340 nan 0.000 0.230 97 L C 1.212 178.060 176.870 -0.036 0.000 1.141 97 L CA 0.284 55.090 54.840 -0.057 0.000 0.877 97 L CB -0.990 41.017 42.059 -0.086 0.000 1.009 97 L HN -0.420 7.774 8.230 -0.060 0.000 0.447 98 A N -0.399 122.405 122.820 -0.027 0.000 1.897 98 A HA -0.245 nan 4.320 nan 0.000 0.215 98 A C 1.327 178.906 177.584 -0.009 0.000 1.181 98 A CA 3.648 55.678 52.037 -0.013 0.000 0.620 98 A CB -0.565 18.430 19.000 -0.008 0.000 0.821 98 A HN -0.440 7.514 8.150 -0.027 0.180 0.443 99 T N -2.905 111.636 114.554 -0.021 0.000 2.937 99 T HA -0.212 nan 4.350 nan 0.000 0.260 99 T C 1.621 176.281 174.700 -0.067 0.000 1.051 99 T CA 2.497 64.582 62.100 -0.025 0.000 1.141 99 T CB -0.640 68.213 68.868 -0.025 0.000 0.879 99 T HN -0.194 8.030 8.240 -0.025 0.000 0.459 100 L N 2.301 123.461 121.223 -0.106 0.000 2.010 100 L HA -0.473 nan 4.340 nan 0.000 0.219 100 L C 1.186 177.916 176.870 -0.235 0.000 1.077 100 L CA 3.212 57.911 54.840 -0.236 0.000 0.773 100 L CB -0.580 41.400 42.059 -0.131 0.000 0.892 100 L HN -0.363 7.821 8.230 -0.077 0.000 0.436 101 A N -2.301 120.497 122.820 -0.037 0.000 1.877 101 A HA -0.371 nan 4.320 nan 0.000 0.216 101 A C 1.931 179.526 177.584 0.018 0.000 1.186 101 A CA 3.060 55.134 52.037 0.062 0.000 0.620 101 A CB -0.919 18.110 19.000 0.048 0.000 0.822 101 A HN -0.042 8.087 8.150 -0.032 0.002 0.443 102 R N -2.748 117.759 120.500 0.012 0.000 2.073 102 R HA -0.370 nan 4.340 nan 0.000 0.234 102 R C 2.759 179.026 176.300 -0.056 0.000 1.134 102 R CA 3.711 59.844 56.100 0.056 0.000 0.952 102 R CB 0.051 30.464 30.300 0.190 0.000 0.850 102 R HN -0.517 7.763 8.270 0.017 0.000 0.433 103 T N -2.867 111.644 114.554 -0.071 0.000 2.857 103 T HA -0.165 nan 4.350 nan 0.000 0.266 103 T C 1.919 176.558 174.700 -0.101 0.000 1.048 103 T CA 4.030 66.076 62.100 -0.089 0.000 1.139 103 T CB -0.804 67.998 68.868 -0.110 0.000 0.874 103 T HN 0.227 8.412 8.240 -0.091 0.000 0.455 104 H N 2.805 121.815 119.070 -0.101 0.000 2.319 104 H HA -0.392 nan 4.556 nan 0.000 0.299 104 H C 2.235 177.438 175.328 -0.209 0.000 1.092 104 H CA 3.187 59.140 56.048 -0.158 0.000 1.302 104 H CB 0.036 29.753 29.762 -0.075 0.000 1.373 104 H HN 0.130 8.283 8.280 -0.211 0.000 0.497 105 D N -1.051 119.299 120.400 -0.083 0.000 2.263 105 D HA -0.189 nan 4.640 nan 0.000 0.208 105 D C 1.768 177.896 176.300 -0.286 0.000 0.971 105 D CA 2.907 56.783 54.000 -0.207 0.000 0.867 105 D CB 0.116 40.738 40.800 -0.297 0.000 0.929 105 D HN -0.143 8.197 8.370 -0.049 0.000 0.492 106 L N -2.262 118.787 121.223 -0.290 0.000 2.209 106 L HA -0.056 nan 4.340 nan 0.000 0.207 106 L C 0.867 177.665 176.870 -0.119 0.000 1.094 106 L CA 1.828 56.563 54.840 -0.174 0.000 0.790 106 L CB 0.495 42.513 42.059 -0.068 0.000 0.932 106 L HN -0.848 7.071 8.230 -0.252 0.160 0.447 107 N N -1.948 116.667 118.700 -0.142 0.000 2.313 107 N HA 0.068 nan 4.740 nan 0.000 0.207 107 N C -1.453 173.935 175.510 -0.204 0.000 1.141 107 N CA 0.319 53.267 53.050 -0.169 0.000 0.830 107 N CB 0.110 38.462 38.487 -0.225 0.000 1.008 107 N HN -0.376 7.921 8.380 -0.139 0.000 0.481 108 K N -5.068 115.225 120.400 -0.179 0.000 3.069 108 K HA -0.408 nan 4.320 nan 0.000 0.267 108 K C -0.808 175.628 176.600 -0.274 0.000 1.082 108 K CA 0.552 56.736 56.287 -0.171 0.000 0.782 108 K CB -2.087 30.343 32.500 -0.117 0.000 1.230 108 K HN -0.698 7.247 8.250 -0.162 0.208 0.488 109 V N -1.283 118.398 119.914 -0.388 0.000 2.427 109 V HA 0.147 nan 4.120 nan 0.000 0.268 109 V C -0.464 175.361 176.094 -0.449 0.000 1.046 109 V CA 0.785 62.668 62.300 -0.694 0.000 0.970 109 V CB -0.783 30.589 31.823 -0.751 0.000 1.001 109 V HN -0.217 7.665 8.190 -0.292 0.133 0.476 110 G N 3.073 111.731 108.800 -0.237 0.000 3.247 110 G HA2 0.408 nan 3.960 nan 0.000 0.226 110 G HA3 0.408 nan 3.960 nan 0.000 0.226 110 G C -0.674 174.195 174.900 -0.052 0.000 1.220 110 G CA -1.081 43.963 45.100 -0.094 0.000 0.875 110 G HN -0.645 7.637 8.290 -0.013 0.000 0.606 111 A N 0.410 123.305 122.820 0.125 0.000 1.909 111 A HA -0.429 nan 4.320 nan 0.000 0.221 111 A C 0.736 178.361 177.584 0.067 0.000 1.223 111 A CA 3.309 55.444 52.037 0.162 0.000 0.658 111 A CB -0.302 18.757 19.000 0.098 0.000 0.831 111 A HN 0.516 8.738 8.150 0.120 0.000 0.462 112 D N -6.636 113.747 120.400 -0.029 0.000 2.352 112 D HA -0.123 nan 4.640 nan 0.000 0.232 112 D C 1.541 177.675 176.300 -0.277 0.000 1.055 112 D CA 1.940 55.854 54.000 -0.144 0.000 0.891 112 D CB -1.397 39.283 40.800 -0.199 0.000 0.897 112 D HN 0.547 8.909 8.370 -0.013 0.000 0.529 113 H N 0.267 119.245 119.070 -0.154 0.000 2.460 113 H HA 0.108 nan 4.556 nan 0.000 0.297 113 H C 1.740 176.981 175.328 -0.144 0.000 1.023 113 H CA 3.307 59.238 56.048 -0.196 0.000 1.321 113 H CB 1.588 31.140 29.762 -0.351 0.000 1.455 113 H HN 0.063 8.109 8.280 -0.043 0.209 0.539 114 Y N 0.629 120.965 120.300 0.061 0.000 2.181 114 Y HA -0.407 nan 4.550 nan 0.000 0.288 114 Y C 2.249 178.138 175.900 -0.020 0.000 1.146 114 Y CA 3.272 61.381 58.100 0.014 0.000 1.164 114 Y CB -0.882 37.567 38.460 -0.017 0.000 0.982 114 Y HN -0.008 8.132 8.280 -0.234 0.000 0.515 115 N N -0.912 117.850 118.700 0.103 0.000 2.018 115 N HA -0.359 nan 4.740 nan 0.000 0.196 115 N C 1.945 177.404 175.510 -0.085 0.000 1.043 115 N CA 3.327 56.363 53.050 -0.023 0.000 0.856 115 N CB -0.560 37.907 38.487 -0.033 0.000 1.042 115 N HN 0.147 8.606 8.380 0.132 0.000 0.423 116 L N -0.566 120.608 121.223 -0.082 0.000 1.997 116 L HA -0.459 nan 4.340 nan 0.000 0.216 116 L C 1.549 178.323 176.870 -0.160 0.000 1.074 116 L CA 2.922 57.680 54.840 -0.138 0.000 0.763 116 L CB -0.090 41.902 42.059 -0.112 0.000 0.890 116 L HN -0.796 7.391 8.230 -0.072 0.000 0.434 117 F N -0.783 119.035 119.950 -0.220 0.000 2.091 117 F HA -0.605 nan 4.527 nan 0.000 0.299 117 F C 1.117 176.747 175.800 -0.283 0.000 1.103 117 F CA 3.612 61.455 58.000 -0.263 0.000 1.228 117 F CB -0.285 38.635 39.000 -0.134 0.000 0.984 117 F HN 0.067 8.438 8.300 0.117 0.000 0.477 118 A N -1.711 120.905 122.820 -0.341 0.000 1.908 118 A HA -0.421 nan 4.320 nan 0.000 0.218 118 A C 2.104 179.434 177.584 -0.424 0.000 1.181 118 A CA 3.319 54.943 52.037 -0.689 0.000 0.627 118 A CB -0.875 17.606 19.000 -0.864 0.000 0.818 118 A HN 0.186 8.195 8.150 -0.114 0.073 0.445 119 K N -1.577 118.636 120.400 -0.312 0.000 2.026 119 K HA -0.330 nan 4.320 nan 0.000 0.208 119 K C 2.274 178.694 176.600 -0.300 0.000 1.048 119 K CA 3.556 59.691 56.287 -0.253 0.000 0.929 119 K CB -0.069 32.277 32.500 -0.258 0.000 0.713 119 K HN -0.281 7.720 8.250 -0.286 0.077 0.439 120 V N 0.393 120.077 119.914 -0.384 0.000 2.427 120 V HA -0.277 nan 4.120 nan 0.000 0.248 120 V C 2.091 177.976 176.094 -0.348 0.000 1.051 120 V CA 4.483 66.555 62.300 -0.381 0.000 1.048 120 V CB -0.816 30.750 31.823 -0.427 0.000 0.666 120 V HN 0.134 8.083 8.190 -0.401 0.000 0.456 121 L N -0.848 120.109 121.223 -0.444 0.000 2.156 121 L HA -0.348 nan 4.340 nan 0.000 0.208 121 L C 1.578 178.334 176.870 -0.190 0.000 1.095 121 L CA 3.048 57.711 54.840 -0.295 0.000 0.770 121 L CB -0.115 41.686 42.059 -0.430 0.000 0.914 121 L HN 0.062 7.931 8.230 -0.600 0.000 0.439 122 M N -0.003 119.485 119.600 -0.186 0.000 2.065 122 M HA -0.510 nan 4.480 nan 0.000 0.259 122 M C 1.857 178.028 176.300 -0.216 0.000 1.069 122 M CA 3.359 58.581 55.300 -0.130 0.000 1.110 122 M CB -0.520 32.062 32.600 -0.029 0.000 1.328 122 M HN -0.048 8.117 8.290 -0.208 0.000 0.405 123 E N -1.530 118.548 120.200 -0.205 0.000 2.049 123 E HA -0.490 nan 4.350 nan 0.000 0.198 123 E C 2.194 178.680 176.600 -0.190 0.000 1.007 123 E CA 3.097 59.372 56.400 -0.208 0.000 0.809 123 E CB -0.281 29.323 29.700 -0.159 0.000 0.749 123 E HN -0.306 7.939 8.360 -0.191 0.000 0.450 124 A N -0.485 122.269 122.820 -0.110 0.000 1.892 124 A HA -0.281 nan 4.320 nan 0.000 0.218 124 A C 2.279 179.801 177.584 -0.102 0.000 1.188 124 A CA 3.014 55.045 52.037 -0.010 0.000 0.631 124 A CB -0.726 18.443 19.000 0.282 0.000 0.822 124 A HN -0.356 7.725 8.150 -0.116 0.000 0.447 125 L N -2.223 118.906 121.223 -0.157 0.000 2.043 125 L HA -0.515 nan 4.340 nan 0.000 0.212 125 L C 2.135 178.843 176.870 -0.270 0.000 1.075 125 L CA 3.342 58.071 54.840 -0.185 0.000 0.752 125 L CB -0.278 41.682 42.059 -0.164 0.000 0.891 125 L HN 0.237 8.385 8.230 -0.135 0.000 0.432 126 Q N -1.159 118.325 119.800 -0.528 0.000 2.123 126 Q HA -0.320 nan 4.340 nan 0.000 0.199 126 Q C 2.201 178.016 176.000 -0.310 0.000 0.966 126 Q CA 3.138 58.528 55.803 -0.689 0.000 0.845 126 Q CB -0.040 28.136 28.738 -0.938 0.000 0.907 126 Q HN -0.351 7.518 8.270 -0.515 0.092 0.439 127 A N -0.643 122.048 122.820 -0.215 0.000 1.972 127 A HA -0.230 nan 4.320 nan 0.000 0.219 127 A C 1.796 179.323 177.584 -0.093 0.000 1.169 127 A CA 2.780 54.743 52.037 -0.123 0.000 0.635 127 A CB -0.829 18.121 19.000 -0.082 0.000 0.810 127 A HN -0.025 7.989 8.150 -0.227 0.000 0.446 128 E N -1.520 118.616 120.200 -0.107 0.000 2.016 128 E HA -0.142 nan 4.350 nan 0.000 0.190 128 E C 1.836 178.406 176.600 -0.051 0.000 0.985 128 E CA 1.754 58.101 56.400 -0.088 0.000 0.802 128 E CB 0.191 29.815 29.700 -0.127 0.000 0.762 128 E HN -0.502 7.673 8.360 -0.136 0.104 0.448 129 L N -4.101 117.106 121.223 -0.028 0.000 2.179 129 L HA -0.126 nan 4.340 nan 0.000 0.208 129 L C 0.725 177.617 176.870 0.036 0.000 1.096 129 L CA 1.106 55.969 54.840 0.039 0.000 0.779 129 L CB 0.901 43.050 42.059 0.151 0.000 0.922 129 L HN -0.181 8.014 8.230 -0.059 0.000 0.443 130 G N -1.961 106.841 108.800 0.003 0.000 2.632 130 G HA2 -0.398 nan 3.960 nan 0.000 0.224 130 G HA3 -0.398 nan 3.960 nan 0.000 0.224 130 G C -0.770 174.165 174.900 0.060 0.000 1.341 130 G CA -0.084 45.023 45.100 0.012 0.000 0.880 130 G HN -0.346 7.917 8.290 -0.045 0.000 0.566 131 S N 2.048 117.779 115.700 0.053 0.000 2.441 131 S HA -0.165 nan 4.470 nan 0.000 0.242 131 S C 0.495 175.153 174.600 0.096 0.000 1.018 131 S CA 1.962 60.204 58.200 0.071 0.000 0.988 131 S CB -0.055 63.171 63.200 0.044 0.000 0.778 131 S HN 0.263 8.593 8.310 0.032 0.000 0.498 132 D N 0.130 120.587 120.400 0.095 0.000 2.767 132 D HA 0.055 nan 4.640 nan 0.000 0.241 132 D C -1.246 175.154 176.300 0.167 0.000 1.187 132 D CA -0.716 53.343 54.000 0.097 0.000 0.999 132 D CB -1.662 39.174 40.800 0.061 0.000 1.042 132 D HN -0.565 7.795 8.370 0.080 0.058 0.510 133 F N 1.477 121.436 119.950 0.015 0.000 2.818 133 F HA 0.097 nan 4.527 nan 0.000 0.369 133 F C -2.081 173.736 175.800 0.029 0.000 1.327 133 F CA -1.459 56.556 58.000 0.024 0.000 1.211 133 F CB 1.007 40.016 39.000 0.014 0.000 1.036 133 F HN -0.754 7.598 8.300 0.238 0.091 0.510 134 N N 3.343 122.022 118.700 -0.036 0.000 2.402 134 N HA -0.103 nan 4.740 nan 0.000 0.259 134 N C 0.944 176.363 175.510 -0.152 0.000 1.167 134 N CA 0.613 53.622 53.050 -0.068 0.000 0.949 134 N CB -0.254 38.221 38.487 -0.019 0.000 1.212 134 N HN 0.126 8.453 8.380 0.008 0.058 0.493 135 E N 5.107 125.183 120.200 -0.206 0.000 2.781 135 E HA -0.571 nan 4.350 nan 0.000 0.294 135 E C 0.987 177.485 176.600 -0.171 0.000 1.316 135 E CA 3.248 59.523 56.400 -0.209 0.000 1.090 135 E CB -0.264 29.379 29.700 -0.095 0.000 0.874 135 E HN 0.276 8.532 8.360 -0.173 0.000 0.356 136 K N -2.070 118.251 120.400 -0.130 0.000 2.032 136 K HA -0.314 nan 4.320 nan 0.000 0.209 136 K C 1.987 178.511 176.600 -0.127 0.000 1.048 136 K CA 2.882 59.108 56.287 -0.101 0.000 0.927 136 K CB -0.327 32.126 32.500 -0.079 0.000 0.712 136 K HN -0.107 8.004 8.250 -0.114 0.070 0.441 137 T N 1.084 115.528 114.554 -0.182 0.000 2.737 137 T HA -0.292 nan 4.350 nan 0.000 0.269 137 T C 1.861 176.465 174.700 -0.160 0.000 1.040 137 T CA 4.669 66.668 62.100 -0.169 0.000 1.142 137 T CB -0.519 68.171 68.868 -0.297 0.000 0.861 137 T HN -0.423 7.710 8.240 -0.191 -0.008 0.456 138 R N -0.209 120.073 120.500 -0.363 0.000 2.093 138 R HA -0.140 nan 4.340 nan 0.000 0.224 138 R C 1.736 178.054 176.300 0.030 0.000 1.101 138 R CA 2.804 58.797 56.100 -0.178 0.000 0.979 138 R CB -0.287 29.863 30.300 -0.251 0.000 0.877 138 R HN -0.806 7.054 8.270 -0.415 0.161 0.441 139 D N -0.267 120.120 120.400 -0.021 0.000 2.097 139 D HA -0.208 nan 4.640 nan 0.000 0.197 139 D C 1.761 178.066 176.300 0.010 0.000 0.984 139 D CA 3.547 57.552 54.000 0.008 0.000 0.826 139 D CB 0.053 40.840 40.800 -0.021 0.000 0.973 139 D HN -0.329 7.992 8.370 -0.082 0.000 0.460 140 A N -0.539 122.260 122.820 -0.035 0.000 1.877 140 A HA -0.231 nan 4.320 nan 0.000 0.216 140 A C 1.952 179.456 177.584 -0.133 0.000 1.186 140 A CA 3.214 55.184 52.037 -0.110 0.000 0.620 140 A CB -0.745 18.148 19.000 -0.179 0.000 0.822 140 A HN 0.136 8.259 8.150 -0.046 0.000 0.443 141 W N -1.726 119.475 121.300 -0.166 0.000 2.363 141 W HA -0.456 nan 4.660 nan 0.000 0.296 141 W C 1.772 178.073 176.519 -0.363 0.000 1.212 141 W CA 3.293 60.453 57.345 -0.307 0.000 1.260 141 W CB 0.013 29.334 29.460 -0.231 0.000 1.131 141 W HN -0.602 7.662 8.180 0.140 0.000 0.530 142 A N -1.403 121.537 122.820 0.199 0.000 1.898 142 A HA -0.375 nan 4.320 nan 0.000 0.216 142 A C 1.644 179.344 177.584 0.194 0.000 1.181 142 A CA 3.032 55.238 52.037 0.283 0.000 0.620 142 A CB -0.891 18.241 19.000 0.221 0.000 0.819 142 A HN -0.058 8.215 8.150 0.206 0.000 0.442 143 K N -0.685 119.767 120.400 0.086 0.000 2.032 143 K HA -0.361 nan 4.320 nan 0.000 0.209 143 K C 1.903 178.534 176.600 0.052 0.000 1.048 143 K CA 2.643 58.961 56.287 0.052 0.000 0.927 143 K CB -0.378 32.121 32.500 -0.001 0.000 0.712 143 K HN 0.096 8.383 8.250 0.061 0.000 0.441 144 A N -0.977 121.833 122.820 -0.017 0.000 1.892 144 A HA -0.260 nan 4.320 nan 0.000 0.218 144 A C 2.294 179.965 177.584 0.145 0.000 1.188 144 A CA 3.110 55.145 52.037 -0.003 0.000 0.631 144 A CB -0.916 17.942 19.000 -0.238 0.000 0.822 144 A HN 0.011 8.113 8.150 -0.080 0.000 0.447 145 F N -2.906 117.168 119.950 0.206 0.000 2.216 145 F HA -0.271 nan 4.527 nan 0.000 0.300 145 F C 2.386 178.235 175.800 0.083 0.000 1.085 145 F CA 1.476 59.578 58.000 0.170 0.000 1.326 145 F CB -0.959 38.159 39.000 0.197 0.000 1.027 145 F HN 0.207 8.362 8.300 0.048 0.174 0.497 146 S N 0.678 116.528 115.700 0.250 0.000 2.371 146 S HA -0.209 nan 4.470 nan 0.000 0.224 146 S C 2.086 176.736 174.600 0.083 0.000 1.029 146 S CA 3.920 62.204 58.200 0.140 0.000 0.978 146 S CB -0.518 62.747 63.200 0.109 0.000 0.833 146 S HN 0.138 8.458 8.310 0.233 0.130 0.466 147 V N 2.186 122.144 119.914 0.074 0.000 2.282 147 V HA -0.428 nan 4.120 nan 0.000 0.249 147 V C 1.839 177.925 176.094 -0.013 0.000 1.057 147 V CA 4.277 66.598 62.300 0.035 0.000 1.032 147 V CB -0.972 30.887 31.823 0.059 0.000 0.645 147 V HN 0.053 8.298 8.190 0.091 0.000 0.447 148 V N -2.292 117.608 119.914 -0.022 0.000 2.307 148 V HA -0.414 nan 4.120 nan 0.000 0.245 148 V C 2.247 178.290 176.094 -0.086 0.000 1.045 148 V CA 3.607 65.841 62.300 -0.110 0.000 1.024 148 V CB -0.694 31.069 31.823 -0.101 0.000 0.651 148 V HN -0.444 7.768 8.190 0.043 0.004 0.449 149 Q N -0.028 119.759 119.800 -0.022 0.000 2.077 149 Q HA -0.455 nan 4.340 nan 0.000 0.206 149 Q C 2.149 178.124 176.000 -0.041 0.000 0.989 149 Q CA 3.216 58.993 55.803 -0.043 0.000 0.853 149 Q CB -0.114 28.638 28.738 0.023 0.000 0.907 149 Q HN 0.047 8.170 8.270 0.047 0.175 0.418 150 A N -1.959 120.851 122.820 -0.016 0.000 2.009 150 A HA -0.220 nan 4.320 nan 0.000 0.222 150 A C 0.454 178.025 177.584 -0.022 0.000 1.175 150 A CA 2.641 54.672 52.037 -0.010 0.000 0.651 150 A CB 0.037 19.035 19.000 -0.003 0.000 0.815 150 A HN -0.119 8.014 8.150 -0.002 0.016 0.459 151 V N -2.280 117.607 119.914 -0.044 0.000 2.572 151 V HA 0.314 nan 4.120 nan 0.000 0.274 151 V C -1.633 174.424 176.094 -0.060 0.000 1.075 151 V CA -0.675 61.600 62.300 -0.042 0.000 1.237 151 V CB -0.019 31.779 31.823 -0.042 0.000 1.517 151 V HN -0.712 7.406 8.190 -0.062 0.035 0.616 152 L N 2.935 124.123 121.223 -0.060 0.000 2.381 152 L HA 0.341 nan 4.340 nan 0.000 0.268 152 L C -0.740 176.133 176.870 0.005 0.000 0.997 152 L CA -0.787 54.015 54.840 -0.064 0.000 0.818 152 L CB 3.124 45.068 42.059 -0.192 0.000 1.310 152 L HN -0.568 7.634 8.230 -0.047 0.000 0.416 153 L N 2.246 123.492 121.223 0.037 0.000 2.470 153 L HA -0.210 nan 4.340 nan 0.000 0.463 153 L C -0.091 176.808 176.870 0.048 0.000 1.003 153 L CA 0.624 55.503 54.840 0.064 0.000 1.235 153 L CB 0.019 42.149 42.059 0.119 0.000 0.936 153 L HN 0.097 8.341 8.230 0.023 0.000 0.512 154 V N 2.019 121.961 119.914 0.047 0.000 3.673 154 V HA -0.394 nan 4.120 nan 0.000 0.512 154 V C -0.718 175.410 176.094 0.058 0.000 0.682 154 V CA 1.724 64.058 62.300 0.057 0.000 2.054 154 V CB -0.333 31.515 31.823 0.042 0.000 2.469 154 V HN 0.408 8.628 8.190 0.050 0.000 0.511 155 K N 6.616 127.061 120.400 0.076 0.000 3.218 155 K HA 0.085 nan 4.320 nan 0.000 0.187 155 K C -1.524 175.137 176.600 0.101 0.000 1.186 155 K CA 0.650 56.975 56.287 0.064 0.000 0.827 155 K CB 0.628 33.151 32.500 0.039 0.000 1.083 155 K HN -0.001 8.304 8.250 0.090 0.000 0.583 156 H N 1.014 120.087 119.070 0.004 0.000 2.539 156 H HA 0.188 nan 4.556 nan 0.000 0.269 156 H C -0.189 175.137 175.328 -0.002 0.000 0.980 156 H CA 0.129 56.177 56.048 0.001 0.000 1.152 156 H CB 0.548 30.312 29.762 0.003 0.000 1.407 156 H HN 0.295 8.680 8.280 0.175 0.000 0.564 157 G N 0.000 108.778 108.800 -0.037 0.000 5.446 157 G HA2 0.000 nan 3.960 nan 0.000 0.244 157 G HA3 0.000 nan 3.960 nan 0.000 0.244 157 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 157 G HN 0.000 8.238 8.290 0.027 0.068 0.925