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 2ns8_1_B DATA FIRST_RESID 4 DATA SEQUENCE LDKSKVINSA LELLNEVGIE GLTTRKLAQK LGVEQPTLYW HVKNKRALLD DATA SEQUENCE ALAIEMLDRH HTHFSPLEGE SWQDFLRNNA KSFRNALLSH RDGAKVHLGT DATA SEQUENCE RPTEKQYETL ENQLAFLTQQ GFSLENALYA LSAVGHFTLG SVLEDQEHQV DATA SEQUENCE AKEERETPTT DSMPPLLRQA IELFDHQGAE PAFLHGLESL IRGFEVQLTA DATA SEQUENCE LLQI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.854 176.870 -0.027 0.000 1.165 4 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 4 L CB 0.000 42.089 42.059 0.050 0.000 0.961 5 D N -0.482 119.873 120.400 -0.074 0.000 2.442 5 D HA 0.168 4.807 4.640 -0.000 0.000 0.254 5 D C 0.633 176.803 176.300 -0.216 0.000 1.069 5 D CA -0.602 53.375 54.000 -0.038 0.000 1.017 5 D CB 1.914 42.723 40.800 0.015 0.000 1.172 5 D HN -0.045 nan 8.370 nan 0.000 0.561 6 K N 0.385 120.751 120.400 -0.055 0.000 2.160 6 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 6 K C 1.973 178.527 176.600 -0.076 0.000 1.047 6 K CA 2.180 58.448 56.287 -0.033 0.000 0.930 6 K CB -0.515 32.055 32.500 0.118 0.000 0.720 6 K HN 0.430 nan 8.250 nan 0.000 0.450 7 S N -0.431 115.237 115.700 -0.053 0.000 2.387 7 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 7 S C 2.027 176.593 174.600 -0.056 0.000 1.026 7 S CA 1.079 59.255 58.200 -0.042 0.000 0.972 7 S CB -0.338 62.848 63.200 -0.022 0.000 0.814 7 S HN 0.342 nan 8.310 nan 0.000 0.477 8 K N 1.484 121.839 120.400 -0.075 0.000 2.097 8 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 8 K C 1.839 178.389 176.600 -0.082 0.000 1.049 8 K CA 1.637 57.882 56.287 -0.070 0.000 0.933 8 K CB -1.005 31.453 32.500 -0.071 0.000 0.717 8 K HN 0.304 nan 8.250 nan 0.000 0.442 9 V N 1.118 120.951 119.914 -0.136 0.000 2.295 9 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 9 V C 2.290 178.344 176.094 -0.067 0.000 1.049 9 V CA 1.709 63.935 62.300 -0.123 0.000 1.024 9 V CB -0.427 31.276 31.823 -0.199 0.000 0.648 9 V HN 0.304 nan 8.190 nan 0.000 0.447 10 I N 0.678 121.211 120.570 -0.061 0.000 2.226 10 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 10 I C 2.184 178.280 176.117 -0.034 0.000 1.100 10 I CA 1.812 63.086 61.300 -0.045 0.000 1.374 10 I CB -1.532 36.444 38.000 -0.040 0.000 1.057 10 I HN 0.499 nan 8.210 nan 0.000 0.413 11 N N 0.456 119.141 118.700 -0.025 0.000 2.120 11 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 11 N C 1.940 177.453 175.510 0.004 0.000 1.024 11 N CA 1.466 54.514 53.050 -0.002 0.000 0.852 11 N CB -0.097 38.391 38.487 0.001 0.000 1.003 11 N HN 0.203 nan 8.380 nan 0.000 0.424 12 S N 0.671 116.365 115.700 -0.010 0.000 2.368 12 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 12 S C 2.212 176.810 174.600 -0.002 0.000 1.029 12 S CA 0.864 59.062 58.200 -0.004 0.000 0.988 12 S CB -0.288 62.904 63.200 -0.013 0.000 0.838 12 S HN 0.446 nan 8.310 nan 0.000 0.462 13 A N 1.690 124.500 122.820 -0.015 0.000 1.917 13 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 13 A C 2.036 179.612 177.584 -0.013 0.000 1.182 13 A CA 1.325 53.351 52.037 -0.019 0.000 0.633 13 A CB -0.746 18.234 19.000 -0.033 0.000 0.819 13 A HN 0.373 nan 8.150 nan 0.000 0.448 14 L N -0.002 121.211 121.223 -0.016 0.000 2.017 14 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 14 L C 2.397 179.336 176.870 0.115 0.000 1.073 14 L CA 2.219 57.062 54.840 0.004 0.000 0.745 14 L CB -1.303 40.759 42.059 0.005 0.000 0.894 14 L HN 0.537 nan 8.230 nan 0.000 0.432 15 E N -1.030 119.220 120.200 0.083 0.000 2.085 15 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 15 E C 2.088 178.717 176.600 0.048 0.000 0.994 15 E CA 1.192 57.632 56.400 0.067 0.000 0.801 15 E CB -0.302 29.422 29.700 0.040 0.000 0.743 15 E HN 0.239 nan 8.360 nan 0.000 0.453 16 L N 0.882 122.123 121.223 0.031 0.000 2.141 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 16 L C 2.076 178.960 176.870 0.023 0.000 1.094 16 L CA 1.147 55.998 54.840 0.019 0.000 0.763 16 L CB -0.361 41.703 42.059 0.008 0.000 0.908 16 L HN 0.131 nan 8.230 nan 0.000 0.437 17 L N -0.055 121.188 121.223 0.032 0.000 2.046 17 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 17 L C 2.250 179.149 176.870 0.049 0.000 1.077 17 L CA 1.697 56.558 54.840 0.034 0.000 0.747 17 L CB -1.095 40.983 42.059 0.031 0.000 0.896 17 L HN 0.341 nan 8.230 nan 0.000 0.432 18 N N 0.307 119.053 118.700 0.075 0.000 2.104 18 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 18 N C 1.667 177.189 175.510 0.019 0.000 1.024 18 N CA 1.827 54.906 53.050 0.047 0.000 0.853 18 N CB -0.202 38.308 38.487 0.037 0.000 1.008 18 N HN 0.702 nan 8.380 nan 0.000 0.424 19 E N 0.071 120.281 120.200 0.018 0.000 2.216 19 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 19 E C 1.577 178.180 176.600 0.004 0.000 0.988 19 E CA 1.142 57.546 56.400 0.007 0.000 0.834 19 E CB 0.016 29.720 29.700 0.007 0.000 0.772 19 E HN 0.330 nan 8.360 nan 0.000 0.479 20 V N -3.040 116.878 119.914 0.006 0.000 3.556 20 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 20 V C 0.904 176.998 176.094 0.001 0.000 1.422 20 V CA 0.039 62.340 62.300 0.002 0.000 1.038 20 V CB -0.086 31.738 31.823 0.001 0.000 0.850 20 V HN 0.336 nan 8.190 nan 0.000 0.437 21 G N 0.766 109.568 108.800 0.004 0.000 2.877 21 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.279 21 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.279 21 G C 0.393 175.292 174.900 -0.001 0.000 1.431 21 G CA 0.209 45.310 45.100 0.002 0.000 0.883 21 G HN 0.649 nan 8.290 nan 0.000 0.547 22 I N 0.200 120.768 120.570 -0.004 0.000 2.353 22 I HA -0.070 4.099 4.170 -0.000 0.000 0.248 22 I C 2.549 178.661 176.117 -0.009 0.000 1.119 22 I CA 1.914 63.209 61.300 -0.008 0.000 1.417 22 I CB -0.250 37.744 38.000 -0.010 0.000 1.078 22 I HN 0.692 nan 8.210 nan 0.000 0.421 23 E N 0.700 120.895 120.200 -0.009 0.000 2.085 23 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 23 E C 1.984 178.579 176.600 -0.007 0.000 0.994 23 E CA 1.541 57.936 56.400 -0.009 0.000 0.801 23 E CB -0.555 29.139 29.700 -0.010 0.000 0.743 23 E HN 0.630 nan 8.360 nan 0.000 0.453 24 G N 0.989 109.785 108.800 -0.006 0.000 2.939 24 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 24 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 24 G C 0.543 175.441 174.900 -0.004 0.000 1.160 24 G CA -0.414 44.683 45.100 -0.005 0.000 0.770 24 G HN 0.077 nan 8.290 nan 0.000 0.543 25 L N 3.183 124.403 121.223 -0.005 0.000 2.462 25 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 25 L C 0.373 177.240 176.870 -0.006 0.000 1.166 25 L CA 0.172 55.009 54.840 -0.005 0.000 0.880 25 L CB 0.616 42.670 42.059 -0.009 0.000 1.142 25 L HN 0.122 nan 8.230 nan 0.000 0.473 26 T N -0.564 113.988 114.554 -0.004 0.000 2.868 26 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 26 T C 0.907 175.607 174.700 0.000 0.000 1.224 26 T CA -0.076 62.022 62.100 -0.003 0.000 1.012 26 T CB 1.176 70.042 68.868 -0.002 0.000 1.221 26 T HN 0.668 nan 8.240 nan 0.000 0.499 27 T N -0.526 114.029 114.554 0.003 0.000 2.833 27 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 27 T C 1.793 176.498 174.700 0.009 0.000 1.054 27 T CA 1.101 63.206 62.100 0.009 0.000 1.135 27 T CB -0.424 68.453 68.868 0.016 0.000 0.869 27 T HN 0.694 nan 8.240 nan 0.000 0.466 28 R N 1.202 121.704 120.500 0.004 0.000 2.080 28 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 28 R C 2.594 178.897 176.300 0.005 0.000 1.137 28 R CA 1.723 57.826 56.100 0.004 0.000 0.943 28 R CB -0.201 30.099 30.300 -0.000 0.000 0.846 28 R HN 0.436 nan 8.270 nan 0.000 0.431 29 K N 0.448 120.849 120.400 0.003 0.000 2.097 29 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 29 K C 2.165 178.767 176.600 0.005 0.000 1.049 29 K CA 1.110 57.399 56.287 0.003 0.000 0.933 29 K CB -0.179 32.322 32.500 0.002 0.000 0.717 29 K HN 0.268 nan 8.250 nan 0.000 0.442 30 L N 0.593 121.819 121.223 0.005 0.000 2.027 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 30 L C 2.413 179.289 176.870 0.009 0.000 1.074 30 L CA 1.225 56.068 54.840 0.005 0.000 0.745 30 L CB -0.435 41.625 42.059 0.003 0.000 0.898 30 L HN 0.186 nan 8.230 nan 0.000 0.433 31 A N -0.626 122.203 122.820 0.015 0.000 1.940 31 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 31 A C 2.062 179.656 177.584 0.017 0.000 1.176 31 A CA 1.779 53.829 52.037 0.022 0.000 0.631 31 A CB -0.477 18.539 19.000 0.026 0.000 0.814 31 A HN 0.602 nan 8.150 nan 0.000 0.446 32 Q N -0.778 119.029 119.800 0.012 0.000 2.079 32 Q HA -0.168 4.171 4.340 -0.000 0.000 0.200 32 Q C 2.205 178.210 176.000 0.008 0.000 0.974 32 Q CA 1.618 57.427 55.803 0.010 0.000 0.840 32 Q CB -0.200 28.542 28.738 0.007 0.000 0.898 32 Q HN 0.706 nan 8.270 nan 0.000 0.430 33 K N 0.846 121.250 120.400 0.007 0.000 2.103 33 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 33 K C 1.675 178.278 176.600 0.005 0.000 1.048 33 K CA 1.016 57.306 56.287 0.005 0.000 0.930 33 K CB 0.020 32.522 32.500 0.004 0.000 0.716 33 K HN 0.187 nan 8.250 nan 0.000 0.444 34 L N -0.484 120.742 121.223 0.006 0.000 2.558 34 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 34 L C 0.963 177.840 176.870 0.012 0.000 1.128 34 L CA 0.386 55.229 54.840 0.006 0.000 0.868 34 L CB 0.142 42.203 42.059 0.004 0.000 1.006 34 L HN 0.463 nan 8.230 nan 0.000 0.454 35 G N 0.876 109.685 108.800 0.014 0.000 2.246 35 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.273 35 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.273 35 G C -0.195 174.719 174.900 0.024 0.000 1.055 35 G CA 0.236 45.346 45.100 0.016 0.000 0.851 35 G HN 0.143 nan 8.290 nan 0.000 0.500 36 V N -0.418 119.513 119.914 0.029 0.000 2.914 36 V HA 0.478 4.597 4.120 -0.000 0.000 0.314 36 V C 0.526 176.647 176.094 0.044 0.000 1.084 36 V CA -1.040 61.287 62.300 0.043 0.000 0.963 36 V CB 2.014 33.870 31.823 0.055 0.000 1.025 36 V HN 0.430 nan 8.190 nan 0.000 0.432 37 E N 1.678 121.909 120.200 0.053 0.000 2.383 37 E HA 0.101 4.451 4.350 -0.000 0.000 0.264 37 E C 0.388 177.018 176.600 0.049 0.000 1.050 37 E CA -0.065 56.362 56.400 0.045 0.000 0.896 37 E CB 1.039 30.769 29.700 0.050 0.000 0.982 37 E HN 0.583 nan 8.360 nan 0.000 0.424 38 Q N 2.216 122.032 119.800 0.027 0.000 2.084 38 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 38 Q C -0.872 175.137 176.000 0.014 0.000 0.978 38 Q CA 1.481 57.295 55.803 0.019 0.000 0.844 38 Q CB -0.628 28.109 28.738 -0.003 0.000 0.898 38 Q HN 0.391 nan 8.270 nan 0.000 0.426 39 P HA -0.245 nan 4.420 nan 0.000 0.215 39 P C 1.387 178.703 177.300 0.028 0.000 1.163 39 P CA 2.415 65.483 63.100 -0.052 0.000 0.894 39 P CB -0.431 31.259 31.700 -0.017 0.000 0.791 40 T N -2.290 112.354 114.554 0.149 0.000 2.803 40 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 40 T C 1.739 176.620 174.700 0.302 0.000 1.052 40 T CA 1.121 63.400 62.100 0.299 0.000 1.136 40 T CB -1.134 67.879 68.868 0.243 0.000 0.864 40 T HN -0.081 nan 8.240 nan 0.000 0.467 41 L N 0.128 121.467 121.223 0.193 0.000 2.201 41 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 41 L C 2.199 179.153 176.870 0.141 0.000 1.105 41 L CA 1.409 56.368 54.840 0.199 0.000 0.775 41 L CB -1.136 40.989 42.059 0.110 0.000 0.913 41 L HN 0.495 nan 8.230 nan 0.000 0.440 42 Y N -1.423 118.796 120.300 -0.134 0.000 2.274 42 Y HA -0.259 4.291 4.550 -0.000 0.000 0.290 42 Y C 1.775 177.509 175.900 -0.276 0.000 1.145 42 Y CA 1.594 59.520 58.100 -0.291 0.000 1.203 42 Y CB -0.590 37.546 38.460 -0.540 0.000 0.984 42 Y HN 0.255 nan 8.280 nan 0.000 0.533 43 W N -0.535 120.681 121.300 -0.140 0.000 2.425 43 W HA -0.164 4.496 4.660 -0.000 0.000 0.277 43 W C 2.360 178.629 176.519 -0.417 0.000 1.231 43 W CA 1.214 58.362 57.345 -0.329 0.000 1.248 43 W CB -0.175 29.125 29.460 -0.268 0.000 1.117 43 W HN 0.179 nan 8.180 nan 0.000 0.568 44 H N -1.045 118.064 119.070 0.065 0.000 2.418 44 H HA 0.122 4.678 4.556 -0.000 0.000 0.300 44 H C 0.292 175.584 175.328 -0.060 0.000 1.041 44 H CA 1.288 57.345 56.048 0.015 0.000 1.364 44 H CB -0.311 29.472 29.762 0.034 0.000 1.439 44 H HN -0.124 nan 8.280 nan 0.000 0.540 45 V N 0.563 120.485 119.914 0.013 0.000 2.525 45 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 45 V C 0.674 176.668 176.094 -0.166 0.000 1.034 45 V CA -1.066 61.197 62.300 -0.061 0.000 0.863 45 V CB 2.644 34.461 31.823 -0.009 0.000 0.999 45 V HN -0.063 nan 8.190 nan 0.000 0.423 46 K N 2.881 123.143 120.400 -0.230 0.000 2.097 46 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 46 K C 0.605 177.201 176.600 -0.006 0.000 1.050 46 K CA 1.710 57.826 56.287 -0.284 0.000 0.938 46 K CB -0.126 32.240 32.500 -0.224 0.000 0.718 46 K HN 1.026 nan 8.250 nan 0.000 0.442 47 N N -1.819 116.874 118.700 -0.013 0.000 3.378 47 N HA 0.028 4.768 4.740 -0.000 0.000 0.294 47 N C 0.036 175.545 175.510 -0.003 0.000 1.544 47 N CA -0.683 52.375 53.050 0.013 0.000 0.872 47 N CB 0.640 39.138 38.487 0.019 0.000 1.670 47 N HN -0.267 nan 8.380 nan 0.000 0.551 48 K N -1.032 119.367 120.400 -0.001 0.000 2.296 48 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 48 K C 1.375 177.967 176.600 -0.013 0.000 1.048 48 K CA 0.674 56.957 56.287 -0.007 0.000 0.966 48 K CB 0.080 32.576 32.500 -0.006 0.000 0.754 48 K HN 0.377 nan 8.250 nan 0.000 0.466 49 R N 0.576 121.070 120.500 -0.011 0.000 2.100 49 R HA 0.133 4.473 4.340 -0.000 0.000 0.220 49 R C 1.802 178.091 176.300 -0.019 0.000 1.091 49 R CA 1.369 57.461 56.100 -0.013 0.000 0.986 49 R CB -0.573 29.724 30.300 -0.005 0.000 0.888 49 R HN 0.200 nan 8.270 nan 0.000 0.444 50 A N 0.747 123.555 122.820 -0.020 0.000 1.978 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 50 A C 1.967 179.532 177.584 -0.031 0.000 1.170 50 A CA 1.567 53.588 52.037 -0.026 0.000 0.636 50 A CB -0.655 18.323 19.000 -0.036 0.000 0.810 50 A HN 0.355 nan 8.150 nan 0.000 0.448 51 L N -0.374 120.831 121.223 -0.030 0.000 2.027 51 L HA -0.041 4.298 4.340 -0.000 0.000 0.206 51 L C 2.210 179.050 176.870 -0.049 0.000 1.074 51 L CA 1.639 56.460 54.840 -0.033 0.000 0.745 51 L CB -0.516 41.528 42.059 -0.025 0.000 0.898 51 L HN 0.379 nan 8.230 nan 0.000 0.433 52 L N -0.505 120.689 121.223 -0.049 0.000 2.083 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 52 L C 2.248 179.064 176.870 -0.090 0.000 1.083 52 L CA 1.152 55.950 54.840 -0.070 0.000 0.752 52 L CB -0.863 41.164 42.059 -0.053 0.000 0.899 52 L HN 0.320 nan 8.230 nan 0.000 0.433 53 D N 0.384 120.748 120.400 -0.061 0.000 2.097 53 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 53 D C 2.245 178.505 176.300 -0.066 0.000 0.989 53 D CA 1.565 55.532 54.000 -0.056 0.000 0.827 53 D CB -0.020 40.765 40.800 -0.025 0.000 0.966 53 D HN 0.306 nan 8.370 nan 0.000 0.456 54 A N 0.743 123.530 122.820 -0.055 0.000 1.902 54 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 54 A C 2.145 179.684 177.584 -0.076 0.000 1.181 54 A CA 0.962 52.970 52.037 -0.048 0.000 0.623 54 A CB -0.562 18.418 19.000 -0.034 0.000 0.818 54 A HN 0.113 nan 8.150 nan 0.000 0.443 55 L N -0.361 120.799 121.223 -0.106 0.000 2.046 55 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 55 L C 3.001 179.744 176.870 -0.211 0.000 1.077 55 L CA 1.753 56.504 54.840 -0.148 0.000 0.747 55 L CB -1.337 40.628 42.059 -0.157 0.000 0.896 55 L HN 0.408 nan 8.230 nan 0.000 0.432 56 A N -0.115 122.522 122.820 -0.306 0.000 1.873 56 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 56 A C 2.181 179.663 177.584 -0.169 0.000 1.193 56 A CA 1.979 53.684 52.037 -0.554 0.000 0.629 56 A CB -0.756 17.945 19.000 -0.499 0.000 0.826 56 A HN 0.293 nan 8.150 nan 0.000 0.447 57 I N 0.011 120.541 120.570 -0.066 0.000 2.194 57 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 57 I C 2.487 178.623 176.117 0.032 0.000 1.093 57 I CA 1.486 62.801 61.300 0.025 0.000 1.355 57 I CB -1.460 36.551 38.000 0.019 0.000 1.046 57 I HN 0.352 nan 8.210 nan 0.000 0.413 58 E N 0.269 120.462 120.200 -0.013 0.000 2.028 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 58 E C 2.340 178.949 176.600 0.016 0.000 0.988 58 E CA 1.133 57.525 56.400 -0.013 0.000 0.799 58 E CB -0.230 29.442 29.700 -0.047 0.000 0.755 58 E HN 0.425 nan 8.360 nan 0.000 0.447 59 M N 0.216 119.844 119.600 0.046 0.000 2.082 59 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 59 M C 2.407 178.832 176.300 0.208 0.000 1.069 59 M CA 1.389 56.802 55.300 0.189 0.000 1.102 59 M CB -0.353 32.415 32.600 0.281 0.000 1.336 59 M HN 0.075 nan 8.290 nan 0.000 0.404 60 L N -0.488 120.861 121.223 0.211 0.000 2.046 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 60 L C 2.130 179.046 176.870 0.078 0.000 1.077 60 L CA 1.522 56.440 54.840 0.129 0.000 0.747 60 L CB -0.860 41.243 42.059 0.074 0.000 0.896 60 L HN 0.332 nan 8.230 nan 0.000 0.432 61 D N -0.070 120.372 120.400 0.070 0.000 2.144 61 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 61 D C 2.320 178.606 176.300 -0.023 0.000 0.978 61 D CA 1.172 55.202 54.000 0.050 0.000 0.833 61 D CB 0.186 41.015 40.800 0.048 0.000 0.961 61 D HN 0.108 nan 8.370 nan 0.000 0.470 62 R N -1.329 119.103 120.500 -0.114 0.000 2.073 62 R HA 0.005 4.344 4.340 -0.000 0.000 0.229 62 R C 1.458 177.521 176.300 -0.395 0.000 1.120 62 R CA 1.122 57.015 56.100 -0.346 0.000 0.967 62 R CB -0.077 29.832 30.300 -0.651 0.000 0.862 62 R HN 0.416 nan 8.270 nan 0.000 0.436 63 H N -2.424 116.694 119.070 0.081 0.000 3.170 63 H HA 0.098 4.654 4.556 -0.000 0.000 0.264 63 H C -0.094 175.297 175.328 0.105 0.000 1.113 63 H CA -0.022 56.070 56.048 0.074 0.000 1.194 63 H CB 0.438 30.236 29.762 0.060 0.000 1.553 63 H HN 0.072 nan 8.280 nan 0.000 0.538 64 H N 2.539 121.629 119.070 0.033 0.000 2.726 64 H HA 0.129 4.685 4.556 -0.000 0.000 0.244 64 H C 1.196 176.516 175.328 -0.013 0.000 1.669 64 H CA -0.263 55.752 56.048 -0.055 0.000 1.293 64 H CB 0.034 29.621 29.762 -0.292 0.000 1.640 64 H HN 0.224 nan 8.280 nan 0.000 0.553 65 T N -0.809 113.823 114.554 0.129 0.000 3.043 65 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 65 T C 1.048 175.771 174.700 0.038 0.000 1.094 65 T CA 0.667 62.808 62.100 0.069 0.000 1.127 65 T CB -0.113 68.818 68.868 0.105 0.000 0.905 65 T HN 0.523 nan 8.240 nan 0.000 0.490 66 H N 0.110 119.176 119.070 -0.006 0.000 2.499 66 H HA 0.380 4.936 4.556 -0.000 0.000 0.262 66 H C 0.197 175.506 175.328 -0.031 0.000 1.363 66 H CA -0.814 55.252 56.048 0.031 0.000 1.072 66 H CB -0.561 29.248 29.762 0.080 0.000 1.602 66 H HN 0.431 nan 8.280 nan 0.000 0.526 67 F N 0.127 119.862 119.950 -0.358 0.000 2.163 67 F HA -0.083 4.443 4.527 -0.000 0.000 0.297 67 F C 1.122 176.908 175.800 -0.024 0.000 1.094 67 F CA 0.338 58.089 58.000 -0.415 0.000 1.290 67 F CB 0.612 39.383 39.000 -0.382 0.000 1.017 67 F HN 0.165 nan 8.300 nan 0.000 0.483 68 S N -0.435 115.330 115.700 0.109 0.000 2.593 68 S HA 0.364 4.834 4.470 -0.000 0.000 0.297 68 S C -2.184 172.323 174.600 -0.154 0.000 1.112 68 S CA -1.783 56.376 58.200 -0.068 0.000 1.043 68 S CB 1.417 64.518 63.200 -0.166 0.000 1.054 68 S HN -0.193 nan 8.310 nan 0.000 0.516 69 P HA 0.351 nan 4.420 nan 0.000 0.285 69 P C -1.113 175.910 177.300 -0.461 0.000 1.282 69 P CA -0.364 62.182 63.100 -0.923 0.000 0.778 69 P CB 0.386 30.949 31.700 -1.896 0.000 1.222 70 L N -1.787 119.223 121.223 -0.355 0.000 2.592 70 L HA 0.277 4.616 4.340 -0.000 0.000 0.258 70 L C -0.371 176.486 176.870 -0.023 0.000 0.926 70 L CA -0.422 54.335 54.840 -0.139 0.000 0.885 70 L CB 1.181 43.196 42.059 -0.074 0.000 1.380 70 L HN 0.512 nan 8.230 nan 0.000 0.415 71 E N 2.075 122.279 120.200 0.006 0.000 3.642 71 E HA -0.273 4.077 4.350 -0.000 0.000 0.245 71 E C 0.413 177.079 176.600 0.110 0.000 1.486 71 E CA 1.318 57.751 56.400 0.055 0.000 2.265 71 E CB -0.634 29.105 29.700 0.065 0.000 2.084 71 E HN 0.971 nan 8.360 nan 0.000 0.472 72 G N 1.134 110.002 108.800 0.113 0.000 3.424 72 G HA2 0.092 4.052 3.960 -0.000 0.000 0.263 72 G HA3 0.092 4.052 3.960 -0.000 0.000 0.263 72 G C 0.094 175.097 174.900 0.171 0.000 1.310 72 G CA 0.415 45.602 45.100 0.145 0.000 1.089 72 G HN 0.354 nan 8.290 nan 0.000 0.534 73 E N 1.440 121.757 120.200 0.194 0.000 2.529 73 E HA 0.115 4.465 4.350 -0.000 0.000 0.259 73 E C 0.884 177.696 176.600 0.352 0.000 0.966 73 E CA -0.188 56.348 56.400 0.227 0.000 0.937 73 E CB 0.465 30.296 29.700 0.218 0.000 0.923 73 E HN 0.334 nan 8.360 nan 0.000 0.468 74 S N 4.901 120.748 115.700 0.244 0.000 2.589 74 S HA -0.029 4.441 4.470 -0.000 0.000 0.265 74 S C 1.325 176.183 174.600 0.431 0.000 1.342 74 S CA -0.265 58.065 58.200 0.216 0.000 1.005 74 S CB 0.289 63.480 63.200 -0.016 0.000 0.909 74 S HN 0.841 nan 8.310 nan 0.000 0.555 75 W N 0.642 122.152 121.300 0.349 0.000 2.392 75 W HA -0.126 4.534 4.660 -0.001 0.000 0.279 75 W C 1.092 177.849 176.519 0.398 0.000 1.225 75 W CA 0.925 58.554 57.345 0.473 0.000 1.233 75 W CB -1.051 28.582 29.460 0.290 0.000 1.122 75 W HN 0.643 nan 8.180 nan 0.000 0.561 76 Q N 1.290 120.907 119.800 -0.305 0.000 2.049 76 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 76 Q C 1.893 177.865 176.000 -0.046 0.000 0.971 76 Q CA 2.215 57.794 55.803 -0.373 0.000 0.833 76 Q CB -0.566 27.764 28.738 -0.681 0.000 0.896 76 Q HN 0.080 nan 8.270 nan 0.000 0.434 77 D N -0.124 120.276 120.400 -0.001 0.000 2.123 77 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 77 D C 1.533 177.886 176.300 0.087 0.000 0.992 77 D CA 0.876 54.898 54.000 0.037 0.000 0.833 77 D CB -0.240 40.604 40.800 0.073 0.000 0.954 77 D HN 0.163 nan 8.370 nan 0.000 0.455 78 F N 1.082 121.101 119.950 0.115 0.000 2.113 78 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 78 F C 2.004 177.867 175.800 0.105 0.000 1.103 78 F CA 0.823 58.889 58.000 0.110 0.000 1.248 78 F CB -0.427 38.650 39.000 0.128 0.000 0.999 78 F HN -0.142 nan 8.300 nan 0.000 0.475 79 L N 0.909 122.107 121.223 -0.040 0.000 2.083 79 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 79 L C 2.704 179.484 176.870 -0.150 0.000 1.083 79 L CA 1.855 56.601 54.840 -0.156 0.000 0.752 79 L CB -1.164 40.999 42.059 0.175 0.000 0.899 79 L HN 0.215 nan 8.230 nan 0.000 0.433 80 R N -0.624 119.825 120.500 -0.085 0.000 2.062 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 80 R C 2.025 178.261 176.300 -0.106 0.000 1.136 80 R CA 1.556 57.613 56.100 -0.071 0.000 0.948 80 R CB -0.167 30.095 30.300 -0.064 0.000 0.845 80 R HN 0.377 nan 8.270 nan 0.000 0.430 81 N N 1.058 119.622 118.700 -0.227 0.000 2.223 81 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 81 N C 1.410 176.755 175.510 -0.275 0.000 1.016 81 N CA 1.213 54.042 53.050 -0.368 0.000 0.863 81 N CB -0.643 37.334 38.487 -0.849 0.000 0.983 81 N HN 0.431 nan 8.380 nan 0.000 0.429 82 N N 0.962 119.466 118.700 -0.326 0.000 2.216 82 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 82 N C 1.538 177.101 175.510 0.087 0.000 1.017 82 N CA 0.984 53.947 53.050 -0.145 0.000 0.861 82 N CB 0.145 38.241 38.487 -0.652 0.000 0.986 82 N HN 0.141 nan 8.380 nan 0.000 0.428 83 A N 1.596 124.457 122.820 0.068 0.000 1.858 83 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 83 A C 2.221 179.987 177.584 0.303 0.000 1.190 83 A CA 1.304 53.501 52.037 0.267 0.000 0.617 83 A CB -0.518 18.657 19.000 0.292 0.000 0.827 83 A HN 0.297 nan 8.150 nan 0.000 0.443 84 K N -0.300 120.254 120.400 0.256 0.000 2.020 84 K HA -0.181 4.138 4.320 -0.000 0.000 0.212 84 K C 2.500 179.137 176.600 0.062 0.000 1.050 84 K CA 1.761 58.160 56.287 0.187 0.000 0.929 84 K CB -0.307 32.274 32.500 0.136 0.000 0.714 84 K HN 0.498 nan 8.250 nan 0.000 0.443 85 S N 0.344 116.117 115.700 0.121 0.000 2.382 85 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 85 S C 1.811 176.471 174.600 0.100 0.000 1.027 85 S CA 0.990 59.295 58.200 0.174 0.000 0.991 85 S CB -0.329 63.073 63.200 0.336 0.000 0.823 85 S HN 0.354 nan 8.310 nan 0.000 0.469 86 F N 2.750 122.563 119.950 -0.228 0.000 2.146 86 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 86 F C 2.354 177.909 175.800 -0.409 0.000 1.096 86 F CA 1.520 59.153 58.000 -0.612 0.000 1.275 86 F CB -0.849 37.835 39.000 -0.527 0.000 1.008 86 F HN 0.189 nan 8.300 nan 0.000 0.480 87 R N 0.545 120.788 120.500 -0.427 0.000 2.096 87 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 87 R C 2.003 178.031 176.300 -0.454 0.000 1.127 87 R CA 2.010 57.750 56.100 -0.601 0.000 0.968 87 R CB -0.572 29.297 30.300 -0.719 0.000 0.861 87 R HN 0.443 nan 8.270 nan 0.000 0.440 88 N N -0.231 118.296 118.700 -0.288 0.000 2.149 88 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 88 N C 1.747 177.132 175.510 -0.209 0.000 1.019 88 N CA 1.102 54.026 53.050 -0.210 0.000 0.857 88 N CB -0.128 38.302 38.487 -0.095 0.000 0.997 88 N HN 0.290 nan 8.380 nan 0.000 0.426 89 A N 1.266 123.970 122.820 -0.194 0.000 1.873 89 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 89 A C 2.102 179.540 177.584 -0.243 0.000 1.186 89 A CA 0.990 52.954 52.037 -0.122 0.000 0.616 89 A CB -0.678 18.256 19.000 -0.111 0.000 0.823 89 A HN 0.170 nan 8.150 nan 0.000 0.442 90 L N -0.894 120.036 121.223 -0.488 0.000 2.201 90 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 90 L C 2.174 178.885 176.870 -0.266 0.000 1.105 90 L CA 0.639 55.191 54.840 -0.480 0.000 0.775 90 L CB -0.385 41.272 42.059 -0.671 0.000 0.913 90 L HN 0.327 nan 8.230 nan 0.000 0.440 91 L N -0.622 120.438 121.223 -0.271 0.000 2.509 91 L HA -0.036 4.304 4.340 -0.000 0.000 0.222 91 L C 2.652 179.416 176.870 -0.177 0.000 1.123 91 L CA 0.505 55.215 54.840 -0.216 0.000 0.856 91 L CB -0.166 41.744 42.059 -0.249 0.000 0.985 91 L HN 0.318 nan 8.230 nan 0.000 0.456 92 S N -1.560 114.045 115.700 -0.158 0.000 2.442 92 S HA -0.113 4.356 4.470 -0.000 0.000 0.236 92 S C 0.479 174.911 174.600 -0.279 0.000 1.007 92 S CA 0.639 58.698 58.200 -0.235 0.000 0.965 92 S CB -0.266 62.782 63.200 -0.254 0.000 0.773 92 S HN 0.442 nan 8.310 nan 0.000 0.504 93 H N -0.512 118.508 119.070 -0.085 0.000 2.985 93 H HA 0.546 5.101 4.556 -0.000 0.000 0.360 93 H C -0.544 174.756 175.328 -0.047 0.000 1.221 93 H CA -1.000 55.021 56.048 -0.046 0.000 1.121 93 H CB 0.896 30.656 29.762 -0.003 0.000 1.854 93 H HN -0.014 nan 8.280 nan 0.000 0.551 94 R N 1.362 121.915 120.500 0.088 0.000 2.502 94 R HA -0.043 4.297 4.340 -0.000 0.000 0.292 94 R C -0.638 175.684 176.300 0.037 0.000 0.998 94 R CA 0.603 56.721 56.100 0.031 0.000 1.056 94 R CB -0.108 30.202 30.300 0.018 0.000 0.939 94 R HN 0.801 nan 8.270 nan 0.000 0.411 95 D N 2.268 122.672 120.400 0.006 0.000 2.870 95 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 95 D C 0.989 177.302 176.300 0.021 0.000 1.147 95 D CA 1.210 55.210 54.000 0.000 0.000 0.757 95 D CB -1.328 39.471 40.800 -0.001 0.000 1.091 95 D HN 0.882 nan 8.370 nan 0.000 0.429 96 G N 0.571 109.391 108.800 0.034 0.000 2.421 96 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 96 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 96 G C 1.767 176.750 174.900 0.137 0.000 1.171 96 G CA 1.756 46.915 45.100 0.098 0.000 0.775 96 G HN 0.581 nan 8.290 nan 0.000 0.543 97 A N 0.729 123.545 122.820 -0.006 0.000 1.908 97 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 97 A C 2.290 179.902 177.584 0.047 0.000 1.181 97 A CA 2.083 54.099 52.037 -0.035 0.000 0.627 97 A CB -0.394 18.534 19.000 -0.120 0.000 0.818 97 A HN 0.388 nan 8.150 nan 0.000 0.445 98 K N -0.580 119.835 120.400 0.025 0.000 2.211 98 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 98 K C 1.774 178.392 176.600 0.029 0.000 1.050 98 K CA 1.170 57.470 56.287 0.021 0.000 0.945 98 K CB -0.203 32.297 32.500 0.001 0.000 0.732 98 K HN 0.345 nan 8.250 nan 0.000 0.451 99 V N 0.803 120.736 119.914 0.031 0.000 2.427 99 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 99 V C 1.950 177.998 176.094 -0.077 0.000 1.051 99 V CA 1.536 63.813 62.300 -0.037 0.000 1.048 99 V CB -0.521 31.251 31.823 -0.086 0.000 0.666 99 V HN 0.389 nan 8.190 nan 0.000 0.456 100 H N -0.974 118.095 119.070 -0.002 0.000 2.502 100 H HA 0.081 4.636 4.556 -0.000 0.000 0.283 100 H C 1.103 176.458 175.328 0.045 0.000 1.015 100 H CA 0.076 56.143 56.048 0.032 0.000 1.298 100 H CB 0.172 29.966 29.762 0.054 0.000 1.411 100 H HN 0.279 nan 8.280 nan 0.000 0.556 101 L N 1.502 122.805 121.223 0.133 0.000 2.628 101 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 101 L C 0.973 177.888 176.870 0.074 0.000 1.209 101 L CA 1.055 55.952 54.840 0.095 0.000 0.930 101 L CB -0.074 42.023 42.059 0.062 0.000 1.183 101 L HN 0.444 nan 8.230 nan 0.000 0.492 102 G N 2.594 111.444 108.800 0.083 0.000 2.324 102 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 102 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 102 G C 0.097 175.033 174.900 0.060 0.000 1.079 102 G CA 0.238 45.379 45.100 0.069 0.000 1.026 102 G HN 0.889 nan 8.290 nan 0.000 0.506 103 T N -0.215 114.383 114.554 0.073 0.000 2.824 103 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 103 T C 0.371 175.120 174.700 0.083 0.000 0.993 103 T CA -0.547 61.592 62.100 0.065 0.000 0.967 103 T CB 1.739 70.640 68.868 0.055 0.000 0.960 103 T HN 0.862 nan 8.240 nan 0.000 0.441 104 R N 2.319 122.866 120.500 0.079 0.000 2.486 104 R HA 0.685 5.025 4.340 -0.000 0.000 0.286 104 R C -2.834 173.539 176.300 0.121 0.000 0.999 104 R CA -1.735 54.422 56.100 0.096 0.000 0.993 104 R CB -0.056 30.299 30.300 0.091 0.000 1.084 104 R HN 0.236 nan 8.270 nan 0.000 0.487 105 P HA 0.071 nan 4.420 nan 0.000 0.271 105 P C -0.537 176.897 177.300 0.222 0.000 1.216 105 P CA -0.236 62.983 63.100 0.198 0.000 0.771 105 P CB 0.964 32.801 31.700 0.230 0.000 0.864 106 T N -0.944 113.670 114.554 0.100 0.000 2.766 106 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 106 T C 1.135 175.617 174.700 -0.363 0.000 1.024 106 T CA -0.483 61.578 62.100 -0.064 0.000 1.018 106 T CB 0.618 69.446 68.868 -0.067 0.000 1.002 106 T HN 0.379 nan 8.240 nan 0.000 0.532 107 E N 0.575 120.342 120.200 -0.722 0.000 2.110 107 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 107 E C 2.142 178.437 176.600 -0.509 0.000 0.988 107 E CA 1.326 57.019 56.400 -1.178 0.000 0.804 107 E CB -0.191 29.072 29.700 -0.728 0.000 0.745 107 E HN 0.827 nan 8.360 nan 0.000 0.458 108 K N 0.921 121.163 120.400 -0.264 0.000 2.211 108 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 108 K C 1.811 178.355 176.600 -0.094 0.000 1.047 108 K CA 1.410 57.617 56.287 -0.133 0.000 0.935 108 K CB -0.107 32.346 32.500 -0.077 0.000 0.728 108 K HN 0.099 nan 8.250 nan 0.000 0.452 109 Q N -0.499 119.259 119.800 -0.070 0.000 2.331 109 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 109 Q C 1.320 177.339 176.000 0.032 0.000 0.944 109 Q CA 0.428 56.205 55.803 -0.045 0.000 0.892 109 Q CB 0.015 28.782 28.738 0.048 0.000 0.983 109 Q HN 0.302 nan 8.270 nan 0.000 0.482 110 Y N 1.479 121.725 120.300 -0.090 0.000 2.193 110 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 110 Y C 2.162 177.999 175.900 -0.105 0.000 1.166 110 Y CA 1.246 59.297 58.100 -0.083 0.000 1.181 110 Y CB -0.499 37.929 38.460 -0.052 0.000 0.976 110 Y HN 0.288 nan 8.280 nan 0.000 0.520 111 E N -0.484 119.746 120.200 0.050 0.000 2.072 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 111 E C 1.824 178.366 176.600 -0.097 0.000 0.982 111 E CA 1.652 58.037 56.400 -0.025 0.000 0.803 111 E CB 0.069 29.744 29.700 -0.042 0.000 0.755 111 E HN 0.380 nan 8.360 nan 0.000 0.453 112 T N 1.825 116.274 114.554 -0.175 0.000 2.759 112 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 112 T C 1.920 176.471 174.700 -0.248 0.000 1.042 112 T CA 1.143 63.069 62.100 -0.290 0.000 1.140 112 T CB -0.178 68.350 68.868 -0.567 0.000 0.864 112 T HN 0.166 nan 8.240 nan 0.000 0.455 113 L N 0.572 121.680 121.223 -0.192 0.000 2.083 113 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 113 L C 2.783 179.600 176.870 -0.088 0.000 1.083 113 L CA 1.224 55.995 54.840 -0.115 0.000 0.752 113 L CB -0.512 41.498 42.059 -0.082 0.000 0.899 113 L HN 0.212 nan 8.230 nan 0.000 0.433 114 E N 1.532 121.682 120.200 -0.084 0.000 2.051 114 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 114 E C 1.679 178.240 176.600 -0.065 0.000 0.991 114 E CA 1.938 58.297 56.400 -0.068 0.000 0.799 114 E CB -0.113 29.556 29.700 -0.051 0.000 0.748 114 E HN 0.669 nan 8.360 nan 0.000 0.449 115 N N -0.532 118.117 118.700 -0.085 0.000 2.463 115 N HA -0.073 4.666 4.740 -0.000 0.000 0.181 115 N C 1.540 176.990 175.510 -0.099 0.000 1.078 115 N CA 0.504 53.507 53.050 -0.078 0.000 0.902 115 N CB -0.144 38.288 38.487 -0.092 0.000 0.970 115 N HN 0.187 nan 8.380 nan 0.000 0.451 116 Q N 0.658 120.378 119.800 -0.133 0.000 2.002 116 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 116 Q C 1.869 177.860 176.000 -0.015 0.000 0.988 116 Q CA 1.545 57.276 55.803 -0.119 0.000 0.843 116 Q CB -0.249 28.491 28.738 0.002 0.000 0.908 116 Q HN 0.433 nan 8.270 nan 0.000 0.420 117 L N 0.009 121.214 121.223 -0.029 0.000 1.989 117 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 117 L C 2.570 179.425 176.870 -0.025 0.000 1.071 117 L CA 1.097 55.913 54.840 -0.040 0.000 0.749 117 L CB -0.727 41.298 42.059 -0.056 0.000 0.890 117 L HN 0.254 nan 8.230 nan 0.000 0.431 118 A N -0.090 122.722 122.820 -0.013 0.000 1.908 118 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 118 A C 2.199 179.798 177.584 0.025 0.000 1.181 118 A CA 1.825 53.860 52.037 -0.003 0.000 0.627 118 A CB -0.935 18.062 19.000 -0.004 0.000 0.818 118 A HN 0.425 nan 8.150 nan 0.000 0.445 119 F N 0.608 120.490 119.950 -0.112 0.000 2.095 119 F HA -0.168 4.359 4.527 0.000 0.000 0.298 119 F C 1.934 177.707 175.800 -0.045 0.000 1.104 119 F CA 1.911 59.847 58.000 -0.106 0.000 1.232 119 F CB -0.271 38.597 39.000 -0.220 0.000 0.987 119 F HN 0.143 nan 8.300 nan 0.000 0.475 120 L N -0.037 121.166 121.223 -0.033 0.000 2.083 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 120 L C 2.533 179.369 176.870 -0.056 0.000 1.083 120 L CA 1.842 56.598 54.840 -0.141 0.000 0.752 120 L CB -1.300 40.610 42.059 -0.248 0.000 0.899 120 L HN 0.351 nan 8.230 nan 0.000 0.433 121 T N -3.831 110.693 114.554 -0.050 0.000 2.812 121 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 121 T C 1.824 176.491 174.700 -0.054 0.000 1.042 121 T CA 0.531 62.617 62.100 -0.023 0.000 1.140 121 T CB -0.244 68.606 68.868 -0.031 0.000 0.870 121 T HN 0.137 nan 8.240 nan 0.000 0.445 122 Q N 1.446 121.195 119.800 -0.085 0.000 2.297 122 Q HA 0.005 4.345 4.340 -0.000 0.000 0.208 122 Q C 1.731 177.659 176.000 -0.119 0.000 0.981 122 Q CA 1.216 56.963 55.803 -0.094 0.000 0.876 122 Q CB -0.421 28.262 28.738 -0.091 0.000 0.921 122 Q HN 0.704 nan 8.270 nan 0.000 0.446 123 Q N -1.370 118.332 119.800 -0.163 0.000 2.189 123 Q HA 0.330 4.670 4.340 -0.000 0.000 0.221 123 Q C 0.307 176.266 176.000 -0.069 0.000 0.848 123 Q CA 0.301 56.039 55.803 -0.108 0.000 1.007 123 Q CB 0.921 29.560 28.738 -0.165 0.000 1.116 123 Q HN 0.459 nan 8.270 nan 0.000 0.481 124 G N 0.280 109.019 108.800 -0.100 0.000 2.428 124 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.199 124 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.199 124 G C -0.153 174.575 174.900 -0.288 0.000 1.005 124 G CA -0.785 44.190 45.100 -0.207 0.000 0.671 124 G HN 0.248 nan 8.290 nan 0.000 0.485 125 F N 3.434 123.236 119.950 -0.247 0.000 2.484 125 F HA 0.514 5.041 4.527 0.000 0.000 0.360 125 F C 1.591 177.293 175.800 -0.163 0.000 1.101 125 F CA 0.225 58.086 58.000 -0.231 0.000 1.251 125 F CB 1.155 39.974 39.000 -0.303 0.000 1.132 125 F HN 0.273 nan 8.300 nan 0.000 0.570 126 S N 4.330 120.044 115.700 0.024 0.000 2.566 126 S HA -0.003 4.467 4.470 -0.000 0.000 0.280 126 S C 1.264 175.854 174.600 -0.016 0.000 1.343 126 S CA -0.918 57.277 58.200 -0.008 0.000 1.036 126 S CB 0.668 63.852 63.200 -0.027 0.000 0.866 126 S HN 0.775 nan 8.310 nan 0.000 0.526 127 L N 1.051 122.240 121.223 -0.057 0.000 2.013 127 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 127 L C 2.485 179.257 176.870 -0.163 0.000 1.073 127 L CA 2.731 57.515 54.840 -0.093 0.000 0.753 127 L CB -1.430 40.578 42.059 -0.084 0.000 0.890 127 L HN 1.105 nan 8.230 nan 0.000 0.432 128 E N -0.181 119.900 120.200 -0.198 0.000 2.049 128 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 128 E C 1.841 178.107 176.600 -0.557 0.000 1.007 128 E CA 1.832 57.989 56.400 -0.405 0.000 0.809 128 E CB 0.018 29.518 29.700 -0.333 0.000 0.749 128 E HN 0.536 nan 8.360 nan 0.000 0.450 129 N N 0.198 118.763 118.700 -0.224 0.000 2.244 129 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 129 N C 1.601 177.031 175.510 -0.133 0.000 1.016 129 N CA 1.123 54.168 53.050 -0.008 0.000 0.866 129 N CB -0.391 38.251 38.487 0.258 0.000 0.980 129 N HN 0.255 nan 8.380 nan 0.000 0.430 130 A N 1.556 124.253 122.820 -0.205 0.000 1.877 130 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 130 A C 2.397 179.796 177.584 -0.309 0.000 1.186 130 A CA 0.946 52.727 52.037 -0.427 0.000 0.620 130 A CB -0.792 18.039 19.000 -0.282 0.000 0.822 130 A HN 0.195 nan 8.150 nan 0.000 0.443 131 L N -1.718 119.370 121.223 -0.226 0.000 1.989 131 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 131 L C 2.673 179.556 176.870 0.022 0.000 1.071 131 L CA 1.625 56.390 54.840 -0.125 0.000 0.749 131 L CB -0.836 41.129 42.059 -0.157 0.000 0.890 131 L HN 0.443 nan 8.230 nan 0.000 0.431 132 Y N 0.003 120.286 120.300 -0.029 0.000 2.207 132 Y HA -0.243 4.306 4.550 -0.001 0.000 0.287 132 Y C 2.634 178.507 175.900 -0.045 0.000 1.156 132 Y CA 0.653 58.780 58.100 0.045 0.000 1.182 132 Y CB -1.378 37.175 38.460 0.154 0.000 0.979 132 Y HN 0.161 nan 8.280 nan 0.000 0.521 133 A N 0.125 122.769 122.820 -0.294 0.000 1.858 133 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 133 A C 2.412 179.863 177.584 -0.221 0.000 1.190 133 A CA 1.639 53.219 52.037 -0.761 0.000 0.617 133 A CB -1.143 17.092 19.000 -1.276 0.000 0.827 133 A HN 0.423 nan 8.150 nan 0.000 0.443 134 L N -0.789 120.350 121.223 -0.141 0.000 2.017 134 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 134 L C 2.910 179.832 176.870 0.087 0.000 1.073 134 L CA 1.541 56.379 54.840 -0.003 0.000 0.745 134 L CB -0.535 41.528 42.059 0.007 0.000 0.894 134 L HN 0.481 nan 8.230 nan 0.000 0.432 135 S N -0.394 115.391 115.700 0.142 0.000 2.374 135 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 135 S C 2.061 176.896 174.600 0.391 0.000 1.037 135 S CA 1.500 59.873 58.200 0.287 0.000 1.024 135 S CB -0.132 63.273 63.200 0.342 0.000 0.861 135 S HN 0.458 nan 8.310 nan 0.000 0.456 136 A N 0.416 123.420 122.820 0.307 0.000 1.897 136 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 136 A C 2.331 180.123 177.584 0.346 0.000 1.181 136 A CA 1.505 53.744 52.037 0.336 0.000 0.620 136 A CB -0.875 18.350 19.000 0.376 0.000 0.821 136 A HN 0.445 nan 8.150 nan 0.000 0.443 137 V N 0.029 120.113 119.914 0.283 0.000 2.343 137 V HA -0.164 3.955 4.120 -0.000 0.000 0.247 137 V C 2.783 179.087 176.094 0.351 0.000 1.051 137 V CA 1.933 64.417 62.300 0.306 0.000 1.036 137 V CB -1.403 30.540 31.823 0.200 0.000 0.654 137 V HN 0.598 nan 8.190 nan 0.000 0.451 138 G N -1.027 107.925 108.800 0.252 0.000 2.414 138 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 138 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 138 G C 1.345 176.386 174.900 0.234 0.000 1.188 138 G CA 1.030 46.261 45.100 0.219 0.000 0.783 138 G HN 0.610 nan 8.290 nan 0.000 0.537 139 H N -1.104 118.117 119.070 0.251 0.000 2.389 139 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 139 H C 2.042 177.502 175.328 0.220 0.000 1.081 139 H CA 1.321 57.495 56.048 0.209 0.000 1.345 139 H CB -0.188 29.679 29.762 0.175 0.000 1.393 139 H HN 0.348 nan 8.280 nan 0.000 0.520 140 F N 1.327 121.435 119.950 0.263 0.000 2.075 140 F HA -0.238 4.289 4.527 0.000 0.000 0.297 140 F C 2.173 178.099 175.800 0.210 0.000 1.113 140 F CA 1.785 59.906 58.000 0.200 0.000 1.218 140 F CB -0.765 38.336 39.000 0.169 0.000 0.984 140 F HN -0.019 nan 8.300 nan 0.000 0.472 141 T N 1.427 116.027 114.554 0.077 0.000 2.788 141 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 141 T C 1.852 176.399 174.700 -0.256 0.000 1.044 141 T CA 1.555 63.630 62.100 -0.041 0.000 1.139 141 T CB -0.583 68.396 68.868 0.184 0.000 0.867 141 T HN 0.268 nan 8.240 nan 0.000 0.454 142 L N 1.424 122.575 121.223 -0.119 0.000 2.044 142 L HA 0.228 4.568 4.340 -0.000 0.000 0.205 142 L C 2.632 179.418 176.870 -0.140 0.000 1.075 142 L CA 1.954 56.689 54.840 -0.174 0.000 0.747 142 L CB -1.240 40.817 42.059 -0.003 0.000 0.903 142 L HN 0.267 nan 8.230 nan 0.000 0.435 143 G N -1.405 107.359 108.800 -0.059 0.000 2.450 143 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.220 143 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.220 143 G C 1.522 176.347 174.900 -0.125 0.000 1.130 143 G CA 1.012 46.084 45.100 -0.046 0.000 0.760 143 G HN 0.500 nan 8.290 nan 0.000 0.557 144 S N -0.096 115.451 115.700 -0.255 0.000 2.345 144 S HA -0.093 4.377 4.470 -0.000 0.000 0.220 144 S C 2.491 176.951 174.600 -0.233 0.000 1.031 144 S CA 1.158 59.192 58.200 -0.277 0.000 0.996 144 S CB -0.345 62.617 63.200 -0.398 0.000 0.882 144 S HN 0.179 nan 8.310 nan 0.000 0.445 145 V N 2.130 121.869 119.914 -0.291 0.000 2.427 145 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 145 V C 2.205 178.194 176.094 -0.175 0.000 1.051 145 V CA 1.304 63.441 62.300 -0.272 0.000 1.048 145 V CB -0.728 30.876 31.823 -0.365 0.000 0.666 145 V HN 0.364 nan 8.190 nan 0.000 0.456 146 L N -0.425 120.712 121.223 -0.144 0.000 2.012 146 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 146 L C 2.781 179.616 176.870 -0.058 0.000 1.073 146 L CA 1.634 56.423 54.840 -0.086 0.000 0.748 146 L CB -0.482 41.544 42.059 -0.056 0.000 0.891 146 L HN 0.339 nan 8.230 nan 0.000 0.431 147 E N -0.248 119.931 120.200 -0.036 0.000 2.107 147 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 147 E C 1.752 178.402 176.600 0.084 0.000 0.982 147 E CA 1.019 57.444 56.400 0.042 0.000 0.809 147 E CB -0.131 29.618 29.700 0.083 0.000 0.756 147 E HN 0.501 nan 8.360 nan 0.000 0.459 148 D N 1.025 121.416 120.400 -0.016 0.000 2.092 148 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 148 D C 2.035 178.323 176.300 -0.021 0.000 0.994 148 D CA 1.155 55.133 54.000 -0.038 0.000 0.828 148 D CB -0.321 40.411 40.800 -0.113 0.000 0.963 148 D HN 0.216 nan 8.370 nan 0.000 0.450 149 Q N -0.164 119.603 119.800 -0.054 0.000 2.119 149 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 149 Q C 2.001 177.977 176.000 -0.040 0.000 0.972 149 Q CA 1.070 56.842 55.803 -0.052 0.000 0.847 149 Q CB 0.023 28.721 28.738 -0.067 0.000 0.903 149 Q HN 0.143 nan 8.270 nan 0.000 0.433 150 E N 0.173 120.342 120.200 -0.052 0.000 2.047 150 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 150 E C 1.419 177.946 176.600 -0.122 0.000 0.987 150 E CA 1.458 57.799 56.400 -0.099 0.000 0.799 150 E CB -0.034 29.578 29.700 -0.148 0.000 0.752 150 E HN 0.439 nan 8.360 nan 0.000 0.449 151 H N -1.032 118.013 119.070 -0.042 0.000 2.457 151 H HA -0.012 4.544 4.556 -0.000 0.000 0.294 151 H C 1.740 177.048 175.328 -0.033 0.000 1.064 151 H CA 1.241 57.269 56.048 -0.034 0.000 1.330 151 H CB 0.147 29.886 29.762 -0.040 0.000 1.395 151 H HN 0.089 nan 8.280 nan 0.000 0.541 152 Q N 0.024 119.863 119.800 0.065 0.000 2.234 152 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 152 Q C 1.979 177.981 176.000 0.004 0.000 0.980 152 Q CA 1.065 56.879 55.803 0.019 0.000 0.869 152 Q CB 0.029 28.761 28.738 -0.011 0.000 0.912 152 Q HN 0.329 nan 8.270 nan 0.000 0.436 153 V N -0.886 119.022 119.914 -0.010 0.000 2.403 153 V HA -0.016 4.104 4.120 -0.000 0.000 0.239 153 V C 2.021 178.106 176.094 -0.016 0.000 1.041 153 V CA 1.161 63.449 62.300 -0.019 0.000 1.051 153 V CB -0.921 30.883 31.823 -0.032 0.000 0.704 153 V HN 0.394 nan 8.190 nan 0.000 0.472 154 A N 1.560 124.361 122.820 -0.031 0.000 1.940 154 A HA -0.352 3.968 4.320 -0.000 0.000 0.221 154 A C 2.149 179.739 177.584 0.010 0.000 1.190 154 A CA 2.795 54.816 52.037 -0.026 0.000 0.647 154 A CB -0.682 18.275 19.000 -0.071 0.000 0.821 154 A HN 0.770 nan 8.150 nan 0.000 0.457 155 K N -0.708 119.712 120.400 0.033 0.000 2.160 155 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 155 K C 1.265 177.877 176.600 0.020 0.000 1.047 155 K CA 1.589 57.899 56.287 0.038 0.000 0.930 155 K CB -0.280 32.245 32.500 0.042 0.000 0.720 155 K HN 0.445 nan 8.250 nan 0.000 0.450 156 E N 1.358 121.564 120.200 0.010 0.000 2.285 156 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 156 E C 0.907 177.509 176.600 0.002 0.000 0.997 156 E CA 0.877 57.280 56.400 0.004 0.000 0.845 156 E CB 0.101 29.800 29.700 -0.000 0.000 0.782 156 E HN 0.613 nan 8.360 nan 0.000 0.491 157 E N 0.695 120.895 120.200 0.001 0.000 2.444 157 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 157 E C 0.060 176.661 176.600 0.002 0.000 1.041 157 E CA -0.036 56.363 56.400 -0.002 0.000 0.883 157 E CB 0.443 30.139 29.700 -0.008 0.000 1.024 157 E HN -0.015 nan 8.360 nan 0.000 0.470 158 R N 1.174 121.679 120.500 0.008 0.000 2.744 158 R HA 0.185 4.525 4.340 -0.000 0.000 0.279 158 R C -0.588 175.720 176.300 0.013 0.000 0.977 158 R CA -0.823 55.284 56.100 0.012 0.000 0.906 158 R CB 1.597 31.909 30.300 0.021 0.000 1.197 158 R HN 0.105 nan 8.270 nan 0.000 0.463 159 E N 0.643 120.850 120.200 0.012 0.000 2.459 159 E HA -0.044 4.306 4.350 -0.000 0.000 0.264 159 E C -0.336 176.273 176.600 0.016 0.000 1.055 159 E CA -0.052 56.355 56.400 0.012 0.000 0.957 159 E CB 0.317 30.024 29.700 0.011 0.000 0.952 159 E HN 0.255 nan 8.360 nan 0.000 0.448 160 T N 2.058 116.621 114.554 0.014 0.000 2.903 160 T HA 0.116 4.466 4.350 -0.000 0.000 0.314 160 T C -2.026 172.684 174.700 0.018 0.000 1.078 160 T CA -1.206 60.903 62.100 0.016 0.000 1.114 160 T CB 0.170 69.046 68.868 0.012 0.000 0.987 160 T HN 0.375 nan 8.240 nan 0.000 0.548 161 P HA 0.192 nan 4.420 nan 0.000 0.271 161 P C -0.576 176.734 177.300 0.016 0.000 1.216 161 P CA -0.257 62.856 63.100 0.022 0.000 0.776 161 P CB 0.417 32.133 31.700 0.026 0.000 0.881 162 T N 0.724 115.287 114.554 0.015 0.000 3.579 162 T HA 0.118 4.468 4.350 -0.000 0.000 0.328 162 T C 1.030 175.735 174.700 0.008 0.000 1.481 162 T CA 0.148 62.254 62.100 0.011 0.000 1.144 162 T CB -1.061 67.814 68.868 0.010 0.000 1.205 162 T HN 0.309 nan 8.240 nan 0.000 0.812 163 T N 2.022 116.580 114.554 0.006 0.000 3.044 163 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 163 T C 0.750 175.448 174.700 -0.005 0.000 1.073 163 T CA 0.355 62.456 62.100 0.001 0.000 1.125 163 T CB -0.077 68.792 68.868 0.002 0.000 0.908 163 T HN 0.790 nan 8.240 nan 0.000 0.480 164 D N 0.884 121.282 120.400 -0.003 0.000 2.563 164 D HA 0.332 4.972 4.640 -0.000 0.000 0.222 164 D C 0.354 176.651 176.300 -0.005 0.000 1.145 164 D CA -0.053 53.944 54.000 -0.006 0.000 1.001 164 D CB 1.002 41.800 40.800 -0.004 0.000 1.049 164 D HN 0.198 nan 8.370 nan 0.000 0.515 165 S N 0.937 116.633 115.700 -0.007 0.000 1.409 165 S HA -0.067 4.403 4.470 -0.000 0.000 0.128 165 S C 0.061 174.656 174.600 -0.008 0.000 0.536 165 S CA -0.342 57.855 58.200 -0.006 0.000 1.628 165 S CB -0.513 62.686 63.200 -0.002 0.000 0.870 165 S HN 0.340 nan 8.310 nan 0.000 0.292 166 M N 3.894 123.487 119.600 -0.011 0.000 2.245 166 M HA 0.312 4.792 4.480 -0.000 0.000 0.344 166 M C -2.134 174.154 176.300 -0.021 0.000 1.170 166 M CA -1.194 54.097 55.300 -0.017 0.000 1.135 166 M CB 0.087 32.672 32.600 -0.024 0.000 1.574 166 M HN 0.254 nan 8.290 nan 0.000 0.452 167 P HA 0.238 nan 4.420 nan 0.000 0.274 167 P C -2.396 174.884 177.300 -0.032 0.000 1.256 167 P CA -1.190 61.896 63.100 -0.023 0.000 0.795 167 P CB -0.360 31.328 31.700 -0.019 0.000 1.038 168 P HA -0.121 nan 4.420 nan 0.000 0.213 168 P C 1.773 179.042 177.300 -0.050 0.000 1.170 168 P CA 1.568 64.645 63.100 -0.038 0.000 0.902 168 P CB -0.205 31.476 31.700 -0.031 0.000 0.789 169 L N -1.796 119.397 121.223 -0.049 0.000 2.027 169 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 169 L C 2.515 179.332 176.870 -0.087 0.000 1.074 169 L CA 0.883 55.686 54.840 -0.062 0.000 0.745 169 L CB -1.148 40.882 42.059 -0.049 0.000 0.898 169 L HN -0.049 nan 8.230 nan 0.000 0.433 170 L N 0.359 121.536 121.223 -0.076 0.000 2.079 170 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 170 L C 2.713 179.510 176.870 -0.122 0.000 1.081 170 L CA 1.705 56.488 54.840 -0.094 0.000 0.752 170 L CB -0.515 41.510 42.059 -0.056 0.000 0.896 170 L HN 0.135 nan 8.230 nan 0.000 0.433 171 R N -0.624 119.821 120.500 -0.091 0.000 2.073 171 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 171 R C 2.239 178.470 176.300 -0.116 0.000 1.120 171 R CA 1.622 57.669 56.100 -0.089 0.000 0.967 171 R CB -0.491 29.774 30.300 -0.058 0.000 0.862 171 R HN 0.531 nan 8.270 nan 0.000 0.436 172 Q N -0.353 119.379 119.800 -0.113 0.000 2.045 172 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 172 Q C 2.081 177.961 176.000 -0.200 0.000 0.991 172 Q CA 2.350 58.078 55.803 -0.124 0.000 0.851 172 Q CB -0.372 28.306 28.738 -0.100 0.000 0.911 172 Q HN 0.497 nan 8.270 nan 0.000 0.418 173 A N 0.806 123.456 122.820 -0.283 0.000 1.917 173 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 173 A C 1.981 179.080 177.584 -0.809 0.000 1.182 173 A CA 1.434 53.137 52.037 -0.557 0.000 0.633 173 A CB -0.676 17.983 19.000 -0.570 0.000 0.819 173 A HN 0.340 nan 8.150 nan 0.000 0.448 174 I N -0.026 120.253 120.570 -0.484 0.000 2.286 174 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 174 I C 2.282 178.326 176.117 -0.122 0.000 1.115 174 I CA 1.327 62.456 61.300 -0.285 0.000 1.392 174 I CB -1.196 36.728 38.000 -0.127 0.000 1.065 174 I HN 0.368 nan 8.210 nan 0.000 0.418 175 E N 0.162 120.295 120.200 -0.111 0.000 2.107 175 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 175 E C 2.215 178.821 176.600 0.010 0.000 0.982 175 E CA 0.420 56.800 56.400 -0.033 0.000 0.809 175 E CB -0.349 29.322 29.700 -0.048 0.000 0.756 175 E HN 0.258 nan 8.360 nan 0.000 0.459 176 L N 0.626 121.818 121.223 -0.052 0.000 1.970 176 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 176 L C 2.219 179.209 176.870 0.201 0.000 1.071 176 L CA 1.757 56.616 54.840 0.033 0.000 0.751 176 L CB -1.110 40.910 42.059 -0.066 0.000 0.889 176 L HN 0.029 nan 8.230 nan 0.000 0.432 177 F N 0.627 120.595 119.950 0.030 0.000 2.120 177 F HA -0.258 4.268 4.527 -0.000 0.000 0.300 177 F C 2.639 178.451 175.800 0.020 0.000 1.095 177 F CA 1.524 59.533 58.000 0.015 0.000 1.249 177 F CB -1.338 37.655 39.000 -0.012 0.000 0.995 177 F HN 0.303 nan 8.300 nan 0.000 0.480 178 D N -1.289 119.245 120.400 0.223 0.000 2.117 178 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 178 D C 2.341 178.719 176.300 0.129 0.000 0.987 178 D CA 1.280 55.362 54.000 0.136 0.000 0.829 178 D CB -0.346 40.514 40.800 0.100 0.000 0.961 178 D HN 0.337 nan 8.370 nan 0.000 0.460 179 H N -0.540 118.564 119.070 0.058 0.000 2.421 179 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 179 H C 1.559 176.916 175.328 0.049 0.000 1.087 179 H CA 1.377 57.452 56.048 0.043 0.000 1.330 179 H CB 0.434 30.218 29.762 0.036 0.000 1.388 179 H HN 0.303 nan 8.280 nan 0.000 0.526 180 Q N -1.041 118.758 119.800 -0.001 0.000 2.422 180 Q HA 0.206 4.545 4.340 -0.000 0.000 0.255 180 Q C 0.821 176.807 176.000 -0.023 0.000 0.864 180 Q CA 0.290 56.070 55.803 -0.038 0.000 0.968 180 Q CB 1.693 30.497 28.738 0.109 0.000 1.130 180 Q HN 0.567 nan 8.270 nan 0.000 0.556 181 G N 0.801 109.603 108.800 0.003 0.000 2.598 181 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 181 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 181 G C 0.439 175.303 174.900 -0.060 0.000 1.302 181 G CA 0.004 45.081 45.100 -0.040 0.000 0.903 181 G HN 0.415 nan 8.290 nan 0.000 0.575 182 A N -1.122 121.647 122.820 -0.084 0.000 2.044 182 A HA 0.372 4.692 4.320 -0.000 0.000 0.213 182 A C 2.018 179.607 177.584 0.008 0.000 1.169 182 A CA 1.859 53.842 52.037 -0.089 0.000 0.724 182 A CB -0.269 18.657 19.000 -0.125 0.000 0.840 182 A HN 0.903 nan 8.150 nan 0.000 0.463 183 E N 0.344 120.555 120.200 0.019 0.000 2.058 183 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 183 E C -0.785 175.932 176.600 0.194 0.000 0.997 183 E CA 1.568 58.023 56.400 0.092 0.000 0.801 183 E CB -0.565 29.161 29.700 0.043 0.000 0.746 183 E HN 0.411 nan 8.360 nan 0.000 0.450 184 P HA -0.181 nan 4.420 nan 0.000 0.215 184 P C 1.081 178.577 177.300 0.327 0.000 1.157 184 P CA 2.147 65.390 63.100 0.238 0.000 0.868 184 P CB -0.151 31.675 31.700 0.210 0.000 0.788 185 A N -0.907 122.050 122.820 0.228 0.000 1.917 185 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 185 A C 2.163 179.943 177.584 0.327 0.000 1.182 185 A CA 1.872 54.041 52.037 0.222 0.000 0.633 185 A CB -1.925 17.144 19.000 0.116 0.000 0.819 185 A HN 0.176 nan 8.150 nan 0.000 0.448 186 F N 0.605 120.660 119.950 0.175 0.000 2.069 186 F HA -0.157 4.370 4.527 0.000 0.000 0.298 186 F C 1.944 177.918 175.800 0.291 0.000 1.113 186 F CA 1.847 59.981 58.000 0.224 0.000 1.214 186 F CB -0.444 38.574 39.000 0.030 0.000 0.978 186 F HN 0.152 nan 8.300 nan 0.000 0.474 187 L N -0.595 120.666 121.223 0.064 0.000 2.042 187 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 187 L C 2.524 179.301 176.870 -0.155 0.000 1.076 187 L CA 1.808 56.577 54.840 -0.118 0.000 0.749 187 L CB -1.119 40.936 42.059 -0.007 0.000 0.893 187 L HN 0.201 nan 8.230 nan 0.000 0.432 188 H N -0.533 118.515 119.070 -0.037 0.000 2.293 188 H HA -0.110 4.445 4.556 -0.000 0.000 0.300 188 H C 2.276 177.528 175.328 -0.126 0.000 1.082 188 H CA 1.643 57.661 56.048 -0.049 0.000 1.308 188 H CB -0.563 29.200 29.762 0.001 0.000 1.375 188 H HN 0.303 nan 8.280 nan 0.000 0.495 189 G N 0.514 109.303 108.800 -0.018 0.000 2.469 189 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 189 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 189 G C 1.703 176.252 174.900 -0.585 0.000 1.150 189 G CA 1.071 45.935 45.100 -0.392 0.000 0.763 189 G HN 0.277 nan 8.290 nan 0.000 0.561 190 L N 0.650 121.614 121.223 -0.431 0.000 1.970 190 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 190 L C 2.665 179.426 176.870 -0.182 0.000 1.071 190 L CA 2.185 56.828 54.840 -0.327 0.000 0.751 190 L CB -0.601 41.185 42.059 -0.454 0.000 0.889 190 L HN 0.120 nan 8.230 nan 0.000 0.432 191 E N -0.476 119.626 120.200 -0.162 0.000 2.097 191 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 191 E C 2.374 178.939 176.600 -0.059 0.000 1.000 191 E CA 1.393 57.735 56.400 -0.097 0.000 0.804 191 E CB -0.715 28.916 29.700 -0.115 0.000 0.740 191 E HN 0.591 nan 8.360 nan 0.000 0.454 192 S N 0.253 115.898 115.700 -0.090 0.000 2.359 192 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 192 S C 2.091 176.653 174.600 -0.063 0.000 1.035 192 S CA 0.959 59.112 58.200 -0.078 0.000 1.018 192 S CB -0.211 62.917 63.200 -0.119 0.000 0.876 192 S HN 0.175 nan 8.310 nan 0.000 0.448 193 L N 0.704 121.880 121.223 -0.078 0.000 2.017 193 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 193 L C 2.382 179.418 176.870 0.277 0.000 1.073 193 L CA 1.423 56.292 54.840 0.049 0.000 0.745 193 L CB -0.477 41.635 42.059 0.088 0.000 0.894 193 L HN 0.369 nan 8.230 nan 0.000 0.432 194 I N -0.673 120.054 120.570 0.261 0.000 2.208 194 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 194 I C 2.751 179.096 176.117 0.380 0.000 1.097 194 I CA 1.012 62.549 61.300 0.395 0.000 1.363 194 I CB -0.224 37.880 38.000 0.173 0.000 1.051 194 I HN 0.219 nan 8.210 nan 0.000 0.413 195 R N 1.456 122.061 120.500 0.174 0.000 2.092 195 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 195 R C 2.138 178.507 176.300 0.116 0.000 1.119 195 R CA 1.657 57.831 56.100 0.125 0.000 0.970 195 R CB -1.173 29.151 30.300 0.041 0.000 0.864 195 R HN 0.345 nan 8.270 nan 0.000 0.440 196 G N -1.033 107.785 108.800 0.029 0.000 2.432 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 196 G C 1.070 175.891 174.900 -0.131 0.000 1.135 196 G CA 0.601 45.626 45.100 -0.126 0.000 0.767 196 G HN 0.325 nan 8.290 nan 0.000 0.550 197 F N 0.651 120.743 119.950 0.237 0.000 2.293 197 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 197 F C 2.555 178.534 175.800 0.298 0.000 1.089 197 F CA 0.883 59.051 58.000 0.280 0.000 1.377 197 F CB -0.233 38.986 39.000 0.366 0.000 1.051 197 F HN 0.161 nan 8.300 nan 0.000 0.511 198 E N 0.158 120.728 120.200 0.617 0.000 2.070 198 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 198 E C 2.338 179.072 176.600 0.223 0.000 1.004 198 E CA 1.706 58.390 56.400 0.475 0.000 0.805 198 E CB -0.265 29.625 29.700 0.317 0.000 0.744 198 E HN 0.138 nan 8.360 nan 0.000 0.451 199 V N 0.933 120.932 119.914 0.142 0.000 2.343 199 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 199 V C 2.457 178.576 176.094 0.041 0.000 1.051 199 V CA 2.036 64.375 62.300 0.065 0.000 1.036 199 V CB -0.511 31.329 31.823 0.028 0.000 0.654 199 V HN 0.342 nan 8.190 nan 0.000 0.451 200 Q N -0.470 119.355 119.800 0.042 0.000 2.020 200 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 200 Q C 2.393 178.385 176.000 -0.013 0.000 0.982 200 Q CA 1.823 57.639 55.803 0.023 0.000 0.838 200 Q CB -0.165 28.611 28.738 0.063 0.000 0.899 200 Q HN 0.564 nan 8.270 nan 0.000 0.423 201 L N 0.258 121.456 121.223 -0.041 0.000 2.083 201 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 201 L C 2.025 178.855 176.870 -0.067 0.000 1.083 201 L CA 1.583 56.324 54.840 -0.164 0.000 0.752 201 L CB -0.361 41.523 42.059 -0.293 0.000 0.899 201 L HN 0.340 nan 8.230 nan 0.000 0.433 202 T N -0.296 114.263 114.554 0.008 0.000 3.085 202 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 202 T C 1.115 175.818 174.700 0.005 0.000 1.127 202 T CA 0.704 62.817 62.100 0.022 0.000 1.103 202 T CB -0.166 68.733 68.868 0.052 0.000 0.921 202 T HN 0.576 nan 8.240 nan 0.000 0.510 203 A N 0.538 123.356 122.820 -0.003 0.000 2.832 203 A HA -0.193 4.127 4.320 -0.000 0.000 0.280 203 A C 1.487 179.072 177.584 0.002 0.000 1.464 203 A CA 0.925 52.959 52.037 -0.005 0.000 0.804 203 A CB -2.518 16.475 19.000 -0.011 0.000 1.020 203 A HN 0.571 nan 8.150 nan 0.000 0.563 204 L N -1.431 119.797 121.223 0.008 0.000 2.079 204 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 204 L C 1.836 178.708 176.870 0.004 0.000 1.081 204 L CA 2.382 57.227 54.840 0.009 0.000 0.752 204 L CB -0.099 41.968 42.059 0.014 0.000 0.896 204 L HN 0.715 nan 8.230 nan 0.000 0.433 205 L N -0.914 120.310 121.223 0.001 0.000 2.769 205 L HA 0.127 4.466 4.340 -0.000 0.000 0.240 205 L C 1.038 177.907 176.870 -0.002 0.000 1.163 205 L CA -0.502 54.337 54.840 -0.002 0.000 0.962 205 L CB 0.043 42.099 42.059 -0.005 0.000 1.258 205 L HN 0.244 nan 8.230 nan 0.000 0.513 206 Q N 1.431 121.230 119.800 -0.002 0.000 2.677 206 Q HA 0.363 4.703 4.340 -0.000 0.000 0.187 206 Q C 0.236 176.234 176.000 -0.002 0.000 1.146 206 Q CA 0.323 56.125 55.803 -0.003 0.000 1.224 206 Q CB 1.205 29.941 28.738 -0.004 0.000 1.268 206 Q HN 0.339 nan 8.270 nan 0.000 0.674 207 I N 0.000 120.569 120.570 -0.002 0.000 2.984 207 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 207 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 207 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494