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 2xgc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHAT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE WLIRGFEVQL DATA SEQUENCE TALLQIV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 R N 0.449 120.925 120.500 -0.040 0.000 2.673 3 R HA 0.563 4.903 4.340 -0.001 0.000 0.281 3 R C -0.549 175.693 176.300 -0.097 0.000 0.991 3 R CA -0.547 55.518 56.100 -0.058 0.000 0.896 3 R CB 1.362 31.637 30.300 -0.041 0.000 1.201 3 R HN 0.073 nan 8.270 nan 0.000 0.457 4 L N 1.403 122.528 121.223 -0.163 0.000 2.910 4 L HA 0.237 4.576 4.340 -0.001 0.000 0.252 4 L C -0.488 176.211 176.870 -0.285 0.000 1.195 4 L CA -0.254 54.393 54.840 -0.321 0.000 1.003 4 L CB 0.202 41.882 42.059 -0.631 0.000 1.328 4 L HN 0.530 nan 8.230 nan 0.000 0.540 5 D N 1.141 121.473 120.400 -0.113 0.000 2.506 5 D HA -0.098 4.542 4.640 -0.001 0.000 0.234 5 D C 1.173 177.459 176.300 -0.022 0.000 1.143 5 D CA 0.332 54.314 54.000 -0.030 0.000 0.871 5 D CB 1.096 41.891 40.800 -0.009 0.000 1.190 5 D HN 0.034 nan 8.370 nan 0.000 0.459 6 K N 1.209 121.623 120.400 0.025 0.000 2.044 6 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 6 K C 1.781 178.385 176.600 0.007 0.000 1.049 6 K CA 1.850 58.153 56.287 0.027 0.000 0.927 6 K CB -0.034 32.493 32.500 0.044 0.000 0.713 6 K HN 0.454 nan 8.250 nan 0.000 0.443 7 S N 0.605 116.308 115.700 0.006 0.000 2.399 7 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 7 S C 1.674 176.271 174.600 -0.004 0.000 1.022 7 S CA 1.034 59.236 58.200 0.002 0.000 0.983 7 S CB -0.181 63.023 63.200 0.006 0.000 0.803 7 S HN 0.322 nan 8.310 nan 0.000 0.480 8 K N 0.860 121.252 120.400 -0.012 0.000 2.186 8 K HA 0.149 4.469 4.320 -0.001 0.000 0.202 8 K C 2.181 178.767 176.600 -0.023 0.000 1.052 8 K CA 0.902 57.178 56.287 -0.017 0.000 0.965 8 K CB -0.519 31.966 32.500 -0.026 0.000 0.746 8 K HN 0.310 nan 8.250 nan 0.000 0.457 9 V N 2.307 122.202 119.914 -0.031 0.000 2.287 9 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 9 V C 2.320 178.403 176.094 -0.018 0.000 1.053 9 V CA 1.681 63.965 62.300 -0.026 0.000 1.027 9 V CB -0.429 31.380 31.823 -0.022 0.000 0.646 9 V HN 0.218 nan 8.190 nan 0.000 0.447 10 I N 0.275 120.834 120.570 -0.018 0.000 2.202 10 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 10 I C 2.389 178.483 176.117 -0.037 0.000 1.091 10 I CA 1.503 62.786 61.300 -0.029 0.000 1.368 10 I CB -0.583 37.402 38.000 -0.026 0.000 1.058 10 I HN 0.335 nan 8.210 nan 0.000 0.410 11 N N 0.414 119.104 118.700 -0.018 0.000 2.061 11 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 11 N C 1.996 177.505 175.510 -0.001 0.000 1.030 11 N CA 1.694 54.743 53.050 -0.002 0.000 0.856 11 N CB -0.551 37.945 38.487 0.014 0.000 1.023 11 N HN 0.171 nan 8.380 nan 0.000 0.424 12 S N -0.253 115.444 115.700 -0.005 0.000 2.383 12 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 12 S C 1.869 176.466 174.600 -0.005 0.000 1.026 12 S CA 1.084 59.284 58.200 -0.000 0.000 0.981 12 S CB -0.257 62.940 63.200 -0.004 0.000 0.818 12 S HN 0.439 nan 8.310 nan 0.000 0.472 13 A N 0.944 123.753 122.820 -0.019 0.000 1.968 13 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 13 A C 1.975 179.531 177.584 -0.047 0.000 1.169 13 A CA 0.927 52.948 52.037 -0.026 0.000 0.638 13 A CB -0.516 18.467 19.000 -0.029 0.000 0.812 13 A HN 0.484 nan 8.150 nan 0.000 0.446 14 L N -0.109 121.064 121.223 -0.083 0.000 2.056 14 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 14 L C 2.303 179.176 176.870 0.005 0.000 1.078 14 L CA 2.158 56.906 54.840 -0.153 0.000 0.749 14 L CB -1.218 40.655 42.059 -0.310 0.000 0.901 14 L HN 0.617 nan 8.230 nan 0.000 0.433 15 E N -0.679 119.545 120.200 0.039 0.000 2.070 15 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 15 E C 2.200 178.828 176.600 0.046 0.000 1.004 15 E CA 1.503 57.941 56.400 0.063 0.000 0.805 15 E CB -0.147 29.580 29.700 0.045 0.000 0.744 15 E HN 0.242 nan 8.360 nan 0.000 0.451 16 L N 0.698 121.935 121.223 0.024 0.000 2.056 16 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 16 L C 2.263 179.146 176.870 0.021 0.000 1.078 16 L CA 1.419 56.270 54.840 0.019 0.000 0.749 16 L CB -0.750 41.315 42.059 0.010 0.000 0.901 16 L HN 0.309 nan 8.230 nan 0.000 0.433 17 L N 0.007 121.240 121.223 0.016 0.000 2.079 17 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 17 L C 2.190 179.090 176.870 0.048 0.000 1.081 17 L CA 1.799 56.652 54.840 0.021 0.000 0.752 17 L CB -0.994 41.064 42.059 -0.001 0.000 0.896 17 L HN 0.363 nan 8.230 nan 0.000 0.433 18 N N -0.039 118.708 118.700 0.078 0.000 2.188 18 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 18 N C 1.715 177.251 175.510 0.043 0.000 1.018 18 N CA 1.564 54.660 53.050 0.078 0.000 0.858 18 N CB -0.105 38.444 38.487 0.103 0.000 0.989 18 N HN 0.592 nan 8.380 nan 0.000 0.426 19 E N -0.152 120.069 120.200 0.035 0.000 2.107 19 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 19 E C 1.532 178.141 176.600 0.016 0.000 0.982 19 E CA 1.278 57.692 56.400 0.023 0.000 0.809 19 E CB 0.287 29.999 29.700 0.020 0.000 0.756 19 E HN 0.339 nan 8.360 nan 0.000 0.459 20 V N -4.012 115.912 119.914 0.016 0.000 3.451 20 V HA 0.455 4.574 4.120 -0.001 0.000 0.288 20 V C 0.661 176.760 176.094 0.008 0.000 1.502 20 V CA 0.084 62.390 62.300 0.010 0.000 1.026 20 V CB 0.170 31.999 31.823 0.009 0.000 0.840 20 V HN 0.231 nan 8.190 nan 0.000 0.437 21 G N 0.646 109.453 108.800 0.012 0.000 2.829 21 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.628 21 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.628 21 G C 0.312 175.215 174.900 0.007 0.000 1.412 21 G CA 0.086 45.191 45.100 0.009 0.000 0.864 21 G HN 0.534 nan 8.290 nan 0.000 0.544 22 I N 0.041 120.614 120.570 0.005 0.000 2.315 22 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 22 I C 2.562 178.680 176.117 0.002 0.000 1.117 22 I CA 1.898 63.200 61.300 0.004 0.000 1.404 22 I CB -0.172 37.831 38.000 0.004 0.000 1.071 22 I HN 0.692 nan 8.210 nan 0.000 0.419 23 E N 0.592 120.792 120.200 0.000 0.000 2.031 23 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 23 E C 2.001 178.603 176.600 0.002 0.000 0.994 23 E CA 1.602 58.002 56.400 0.000 0.000 0.800 23 E CB -0.508 29.190 29.700 -0.003 0.000 0.752 23 E HN 0.602 nan 8.360 nan 0.000 0.447 24 G N 1.020 109.821 108.800 0.002 0.000 2.744 24 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.211 24 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.211 24 G C 0.791 175.695 174.900 0.007 0.000 1.143 24 G CA -0.269 44.833 45.100 0.004 0.000 0.788 24 G HN 0.126 nan 8.290 nan 0.000 0.534 25 L N 2.547 123.775 121.223 0.007 0.000 2.360 25 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 25 L C 0.251 177.128 176.870 0.011 0.000 1.121 25 L CA -0.025 54.820 54.840 0.008 0.000 0.845 25 L CB 1.071 43.133 42.059 0.005 0.000 1.143 25 L HN 0.103 nan 8.230 nan 0.000 0.452 26 T N -0.937 113.626 114.554 0.015 0.000 2.883 26 T HA 0.292 4.642 4.350 -0.001 0.000 0.301 26 T C 0.938 175.655 174.700 0.028 0.000 1.158 26 T CA -0.088 62.024 62.100 0.021 0.000 1.007 26 T CB 1.367 70.248 68.868 0.021 0.000 1.186 26 T HN 0.648 nan 8.240 nan 0.000 0.499 27 T N -0.614 113.963 114.554 0.038 0.000 2.833 27 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 27 T C 1.826 176.557 174.700 0.052 0.000 1.054 27 T CA 1.105 63.236 62.100 0.052 0.000 1.135 27 T CB -0.412 68.502 68.868 0.075 0.000 0.869 27 T HN 0.721 nan 8.240 nan 0.000 0.466 28 R N 1.381 121.907 120.500 0.044 0.000 2.096 28 R HA -0.038 4.302 4.340 -0.001 0.000 0.235 28 R C 2.292 178.611 176.300 0.030 0.000 1.127 28 R CA 1.122 57.245 56.100 0.038 0.000 0.968 28 R CB -0.045 30.272 30.300 0.029 0.000 0.861 28 R HN 0.349 nan 8.270 nan 0.000 0.440 29 K N 0.266 120.681 120.400 0.025 0.000 2.167 29 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 29 K C 2.009 178.621 176.600 0.020 0.000 1.052 29 K CA 0.495 56.794 56.287 0.020 0.000 0.956 29 K CB -0.216 32.294 32.500 0.016 0.000 0.735 29 K HN 0.164 nan 8.250 nan 0.000 0.451 30 L N 1.694 122.931 121.223 0.024 0.000 2.083 30 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 30 L C 2.238 179.123 176.870 0.025 0.000 1.083 30 L CA 1.685 56.539 54.840 0.022 0.000 0.752 30 L CB -0.744 41.329 42.059 0.024 0.000 0.899 30 L HN 0.118 nan 8.230 nan 0.000 0.433 31 A N -1.088 121.753 122.820 0.035 0.000 1.873 31 A HA -0.260 4.060 4.320 -0.001 0.000 0.215 31 A C 2.310 179.910 177.584 0.026 0.000 1.186 31 A CA 1.625 53.686 52.037 0.039 0.000 0.616 31 A CB -0.762 18.270 19.000 0.054 0.000 0.823 31 A HN 0.638 nan 8.150 nan 0.000 0.442 32 Q N -0.158 119.656 119.800 0.023 0.000 2.077 32 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 32 Q C 2.174 178.182 176.000 0.013 0.000 0.989 32 Q CA 2.268 58.081 55.803 0.017 0.000 0.853 32 Q CB -0.187 28.561 28.738 0.016 0.000 0.907 32 Q HN 0.695 nan 8.270 nan 0.000 0.418 33 K N 0.042 120.450 120.400 0.013 0.000 2.057 33 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 33 K C 1.988 178.591 176.600 0.006 0.000 1.050 33 K CA 0.971 57.264 56.287 0.010 0.000 0.935 33 K CB -0.021 32.486 32.500 0.010 0.000 0.715 33 K HN 0.273 nan 8.250 nan 0.000 0.439 34 L N -0.226 121.000 121.223 0.005 0.000 2.554 34 L HA 0.106 4.446 4.340 -0.001 0.000 0.226 34 L C 0.904 177.772 176.870 -0.002 0.000 1.137 34 L CA 0.507 55.346 54.840 -0.002 0.000 0.863 34 L CB 0.155 42.209 42.059 -0.008 0.000 0.985 34 L HN 0.531 nan 8.230 nan 0.000 0.451 35 G N 0.375 109.178 108.800 0.004 0.000 2.171 35 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.238 35 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.238 35 G C -0.270 174.634 174.900 0.006 0.000 1.039 35 G CA 0.093 45.195 45.100 0.004 0.000 0.759 35 G HN 0.116 nan 8.290 nan 0.000 0.501 36 V N -0.167 119.756 119.914 0.014 0.000 2.962 36 V HA 0.622 4.742 4.120 -0.001 0.000 0.313 36 V C -0.182 175.932 176.094 0.034 0.000 1.099 36 V CA -1.169 61.144 62.300 0.022 0.000 0.971 36 V CB 2.053 33.890 31.823 0.024 0.000 1.028 36 V HN 0.300 nan 8.190 nan 0.000 0.430 37 E N 2.302 122.525 120.200 0.038 0.000 2.366 37 E HA 0.213 4.563 4.350 -0.001 0.000 0.266 37 E C 0.711 177.351 176.600 0.067 0.000 1.051 37 E CA -0.144 56.281 56.400 0.042 0.000 0.884 37 E CB 1.028 30.748 29.700 0.033 0.000 1.006 37 E HN 0.597 nan 8.360 nan 0.000 0.417 38 Q N 1.447 121.284 119.800 0.062 0.000 2.061 38 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 38 Q C -0.769 175.307 176.000 0.126 0.000 0.984 38 Q CA 1.603 57.457 55.803 0.085 0.000 0.846 38 Q CB -0.897 27.874 28.738 0.056 0.000 0.902 38 Q HN 0.381 nan 8.270 nan 0.000 0.421 39 P HA -0.124 nan 4.420 nan 0.000 0.218 39 P C 1.108 178.536 177.300 0.215 0.000 1.148 39 P CA 1.379 64.555 63.100 0.126 0.000 0.822 39 P CB -0.097 31.639 31.700 0.059 0.000 0.784 40 T N 0.023 114.675 114.554 0.163 0.000 2.708 40 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 40 T C 1.670 176.565 174.700 0.326 0.000 1.037 40 T CA 1.090 63.300 62.100 0.183 0.000 1.146 40 T CB -0.951 67.982 68.868 0.108 0.000 0.865 40 T HN 0.006 nan 8.240 nan 0.000 0.435 41 L N 0.400 121.789 121.223 0.276 0.000 2.017 41 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 41 L C 2.129 179.193 176.870 0.324 0.000 1.073 41 L CA 1.671 56.688 54.840 0.295 0.000 0.745 41 L CB -1.007 41.160 42.059 0.181 0.000 0.894 41 L HN 0.342 nan 8.230 nan 0.000 0.432 42 Y N -1.492 118.909 120.300 0.168 0.000 2.193 42 Y HA -0.357 4.192 4.550 -0.001 0.000 0.285 42 Y C 2.296 178.270 175.900 0.124 0.000 1.166 42 Y CA 2.104 60.276 58.100 0.120 0.000 1.181 42 Y CB -0.664 37.848 38.460 0.086 0.000 0.976 42 Y HN 0.398 nan 8.280 nan 0.000 0.520 43 W N 0.493 121.813 121.300 0.034 0.000 2.321 43 W HA -0.292 4.369 4.660 0.001 0.000 0.306 43 W C 2.400 178.723 176.519 -0.327 0.000 1.217 43 W CA 2.594 59.831 57.345 -0.179 0.000 1.257 43 W CB -0.305 29.019 29.460 -0.226 0.000 1.145 43 W HN 0.214 nan 8.180 nan 0.000 0.509 44 H N -1.906 117.332 119.070 0.281 0.000 2.344 44 H HA 0.128 4.684 4.556 -0.000 0.000 0.307 44 H C 0.079 175.401 175.328 -0.010 0.000 1.057 44 H CA 1.510 57.662 56.048 0.174 0.000 1.373 44 H CB -0.644 29.253 29.762 0.226 0.000 1.421 44 H HN -0.208 nan 8.280 nan 0.000 0.532 45 V N 2.998 122.980 119.914 0.114 0.000 2.349 45 V HA 0.168 4.288 4.120 -0.001 0.000 0.284 45 V C 0.796 176.839 176.094 -0.086 0.000 1.014 45 V CA -0.779 61.526 62.300 0.008 0.000 0.826 45 V CB 2.155 34.009 31.823 0.051 0.000 1.009 45 V HN 0.108 nan 8.190 nan 0.000 0.431 46 K N 3.240 123.512 120.400 -0.213 0.000 2.097 46 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 46 K C 0.581 177.139 176.600 -0.071 0.000 1.050 46 K CA 1.401 57.468 56.287 -0.366 0.000 0.938 46 K CB 0.020 32.291 32.500 -0.382 0.000 0.718 46 K HN 0.979 nan 8.250 nan 0.000 0.442 47 N N -2.032 116.655 118.700 -0.022 0.000 3.277 47 N HA 0.077 4.817 4.740 -0.001 0.000 0.278 47 N C 0.066 175.587 175.510 0.019 0.000 1.544 47 N CA -0.751 52.319 53.050 0.034 0.000 0.869 47 N CB 0.868 39.379 38.487 0.039 0.000 1.584 47 N HN -0.273 nan 8.380 nan 0.000 0.564 48 K N -0.533 119.882 120.400 0.025 0.000 2.148 48 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 48 K C 1.763 178.366 176.600 0.004 0.000 1.050 48 K CA 1.014 57.310 56.287 0.016 0.000 0.942 48 K CB -0.020 32.490 32.500 0.018 0.000 0.724 48 K HN 0.477 nan 8.250 nan 0.000 0.446 49 R N 0.839 121.341 120.500 0.002 0.000 2.081 49 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 49 R C 1.942 178.235 176.300 -0.012 0.000 1.131 49 R CA 1.759 57.856 56.100 -0.005 0.000 0.960 49 R CB -0.695 29.603 30.300 -0.004 0.000 0.856 49 R HN 0.259 nan 8.270 nan 0.000 0.436 50 A N 0.723 123.533 122.820 -0.017 0.000 1.883 50 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 50 A C 2.073 179.646 177.584 -0.018 0.000 1.186 50 A CA 1.613 53.635 52.037 -0.025 0.000 0.624 50 A CB -0.861 18.113 19.000 -0.043 0.000 0.822 50 A HN 0.373 nan 8.150 nan 0.000 0.444 51 L N -0.931 120.286 121.223 -0.011 0.000 1.989 51 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 51 L C 2.227 179.088 176.870 -0.014 0.000 1.071 51 L CA 1.707 56.542 54.840 -0.008 0.000 0.749 51 L CB -0.613 41.446 42.059 -0.001 0.000 0.890 51 L HN 0.282 nan 8.230 nan 0.000 0.431 52 L N -0.627 120.589 121.223 -0.013 0.000 2.093 52 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 52 L C 2.270 179.131 176.870 -0.016 0.000 1.085 52 L CA 1.425 56.256 54.840 -0.015 0.000 0.755 52 L CB -1.415 40.638 42.059 -0.010 0.000 0.904 52 L HN 0.306 nan 8.230 nan 0.000 0.435 53 D N -0.303 120.087 120.400 -0.017 0.000 2.116 53 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 53 D C 2.207 178.499 176.300 -0.013 0.000 0.998 53 D CA 1.642 55.631 54.000 -0.019 0.000 0.836 53 D CB -0.022 40.766 40.800 -0.020 0.000 0.951 53 D HN 0.308 nan 8.370 nan 0.000 0.449 54 A N 0.312 123.124 122.820 -0.014 0.000 1.902 54 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 54 A C 2.164 179.738 177.584 -0.016 0.000 1.181 54 A CA 0.996 53.027 52.037 -0.011 0.000 0.623 54 A CB -0.636 18.357 19.000 -0.012 0.000 0.818 54 A HN 0.156 nan 8.150 nan 0.000 0.443 55 L N -0.386 120.820 121.223 -0.028 0.000 2.046 55 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 55 L C 2.979 179.835 176.870 -0.024 0.000 1.077 55 L CA 1.840 56.648 54.840 -0.053 0.000 0.747 55 L CB -1.057 40.960 42.059 -0.069 0.000 0.896 55 L HN 0.404 nan 8.230 nan 0.000 0.432 56 A N -1.017 121.808 122.820 0.008 0.000 1.877 56 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 56 A C 2.397 180.033 177.584 0.086 0.000 1.186 56 A CA 2.004 54.077 52.037 0.059 0.000 0.620 56 A CB -1.003 18.021 19.000 0.039 0.000 0.822 56 A HN 0.201 nan 8.150 nan 0.000 0.443 57 V N 0.016 119.960 119.914 0.051 0.000 2.287 57 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 57 V C 2.644 178.778 176.094 0.066 0.000 1.053 57 V CA 2.558 64.892 62.300 0.056 0.000 1.027 57 V CB -0.723 31.116 31.823 0.027 0.000 0.646 57 V HN 0.728 nan 8.190 nan 0.000 0.447 58 E N 0.230 120.454 120.200 0.040 0.000 2.072 58 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 58 E C 1.955 178.608 176.600 0.089 0.000 0.985 58 E CA 1.326 57.749 56.400 0.039 0.000 0.801 58 E CB -0.360 29.336 29.700 -0.008 0.000 0.750 58 E HN 0.582 nan 8.360 nan 0.000 0.452 59 I N 0.279 120.899 120.570 0.083 0.000 2.118 59 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 59 I C 2.208 178.487 176.117 0.269 0.000 1.070 59 I CA 1.266 62.679 61.300 0.189 0.000 1.327 59 I CB -0.292 37.788 38.000 0.134 0.000 1.034 59 I HN 0.182 nan 8.210 nan 0.000 0.405 60 L N 0.039 121.399 121.223 0.228 0.000 2.217 60 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 60 L C 2.698 179.704 176.870 0.226 0.000 1.107 60 L CA 0.906 55.911 54.840 0.274 0.000 0.783 60 L CB -0.706 41.525 42.059 0.288 0.000 0.919 60 L HN 0.249 nan 8.230 nan 0.000 0.442 61 A N 0.158 123.069 122.820 0.151 0.000 1.930 61 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 61 A C 2.396 180.016 177.584 0.060 0.000 1.176 61 A CA 1.030 53.121 52.037 0.091 0.000 0.632 61 A CB -0.261 18.773 19.000 0.058 0.000 0.819 61 A HN 0.246 nan 8.150 nan 0.000 0.445 62 R N -1.796 118.743 120.500 0.064 0.000 2.093 62 R HA -0.001 4.339 4.340 -0.001 0.000 0.224 62 R C 1.346 177.481 176.300 -0.275 0.000 1.101 62 R CA 1.596 57.630 56.100 -0.109 0.000 0.979 62 R CB -0.115 30.123 30.300 -0.103 0.000 0.877 62 R HN 0.720 nan 8.270 nan 0.000 0.441 63 H N -3.276 115.885 119.070 0.151 0.000 3.046 63 H HA 0.142 4.697 4.556 -0.001 0.000 0.262 63 H C -0.101 175.348 175.328 0.202 0.000 1.044 63 H CA -0.074 56.059 56.048 0.142 0.000 1.209 63 H CB 0.635 30.465 29.762 0.114 0.000 1.507 63 H HN 0.017 nan 8.280 nan 0.000 0.507 64 H N 1.840 121.023 119.070 0.189 0.000 2.680 64 H HA 0.085 4.641 4.556 -0.001 0.000 0.224 64 H C -0.095 175.312 175.328 0.132 0.000 1.866 64 H CA -1.061 55.093 56.048 0.178 0.000 1.302 64 H CB -0.496 29.384 29.762 0.196 0.000 1.709 64 H HN 0.453 nan 8.280 nan 0.000 0.537 65 D N -0.075 120.447 120.400 0.204 0.000 2.289 65 D HA -0.153 4.486 4.640 -0.001 0.000 0.207 65 D C 0.503 176.801 176.300 -0.004 0.000 0.966 65 D CA 0.365 54.400 54.000 0.057 0.000 0.868 65 D CB -0.336 40.498 40.800 0.057 0.000 0.943 65 D HN 0.320 nan 8.370 nan 0.000 0.514 66 Y N 1.441 121.762 120.300 0.036 0.000 2.960 66 Y HA 0.212 4.762 4.550 -0.001 0.000 0.393 66 Y C 1.444 177.279 175.900 -0.108 0.000 1.118 66 Y CA -0.976 57.133 58.100 0.015 0.000 1.850 66 Y CB -0.245 38.268 38.460 0.087 0.000 1.827 66 Y HN 0.036 nan 8.280 nan 0.000 0.463 67 S N -0.747 114.827 115.700 -0.209 0.000 2.425 67 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 67 S C 0.320 174.939 174.600 0.031 0.000 1.024 67 S CA 0.253 58.277 58.200 -0.295 0.000 0.951 67 S CB 0.001 62.974 63.200 -0.378 0.000 0.796 67 S HN 0.289 nan 8.310 nan 0.000 0.498 68 L N 2.400 123.588 121.223 -0.058 0.000 2.342 68 L HA 0.582 4.922 4.340 -0.001 0.000 0.271 68 L C -2.724 174.022 176.870 -0.206 0.000 1.008 68 L CA -2.706 52.052 54.840 -0.136 0.000 0.818 68 L CB 1.737 43.682 42.059 -0.189 0.000 1.296 68 L HN -0.005 nan 8.230 nan 0.000 0.427 69 P HA 0.226 nan 4.420 nan 0.000 0.280 69 P C -0.695 176.387 177.300 -0.364 0.000 1.244 69 P CA -0.302 62.464 63.100 -0.557 0.000 0.784 69 P CB 1.329 31.949 31.700 -1.800 0.000 0.913 70 A N 3.129 125.860 122.820 -0.148 0.000 2.313 70 A HA 0.555 4.875 4.320 -0.001 0.000 0.261 70 A C 0.447 178.009 177.584 -0.038 0.000 1.090 70 A CA -0.328 51.658 52.037 -0.086 0.000 0.807 70 A CB -0.232 18.772 19.000 0.006 0.000 1.055 70 A HN 0.628 nan 8.150 nan 0.000 0.492 71 A N -0.370 122.442 122.820 -0.012 0.000 2.488 71 A HA 0.484 4.804 4.320 -0.001 0.000 0.249 71 A C 1.559 179.182 177.584 0.065 0.000 1.083 71 A CA 0.678 52.731 52.037 0.026 0.000 0.768 71 A CB -0.914 18.095 19.000 0.014 0.000 1.017 71 A HN 2.719 nan 8.150 nan 0.000 0.496 72 G N 1.230 110.091 108.800 0.102 0.000 2.184 72 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 72 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 72 G C 0.268 175.259 174.900 0.152 0.000 0.975 72 G CA 0.688 45.856 45.100 0.114 0.000 0.642 72 G HN 1.076 nan 8.290 nan 0.000 0.536 73 E N 1.397 121.709 120.200 0.187 0.000 2.392 73 E HA 0.455 4.805 4.350 -0.001 0.000 0.264 73 E C 1.202 178.013 176.600 0.352 0.000 1.024 73 E CA 0.256 56.795 56.400 0.232 0.000 0.903 73 E CB 0.345 30.177 29.700 0.219 0.000 0.963 73 E HN 0.553 nan 8.360 nan 0.000 0.432 74 S N 4.736 120.588 115.700 0.252 0.000 2.603 74 S HA 0.015 4.484 4.470 -0.001 0.000 0.268 74 S C 1.347 176.180 174.600 0.389 0.000 1.317 74 S CA -0.557 57.768 58.200 0.209 0.000 1.012 74 S CB 0.410 63.610 63.200 -0.001 0.000 0.926 74 S HN 0.829 nan 8.310 nan 0.000 0.539 75 W N 1.589 123.096 121.300 0.346 0.000 2.363 75 W HA -0.178 4.481 4.660 -0.001 0.000 0.296 75 W C 1.146 177.917 176.519 0.421 0.000 1.212 75 W CA 1.128 58.749 57.345 0.461 0.000 1.260 75 W CB -1.291 28.327 29.460 0.264 0.000 1.131 75 W HN 0.660 nan 8.180 nan 0.000 0.530 76 Q N 1.736 121.273 119.800 -0.438 0.000 2.030 76 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 76 Q C 2.736 178.691 176.000 -0.075 0.000 0.986 76 Q CA 3.293 58.835 55.803 -0.435 0.000 0.843 76 Q CB -1.012 27.331 28.738 -0.658 0.000 0.904 76 Q HN 0.319 nan 8.270 nan 0.000 0.420 77 S N -0.390 115.294 115.700 -0.028 0.000 2.382 77 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 77 S C 1.730 176.360 174.600 0.049 0.000 1.027 77 S CA 0.979 59.179 58.200 -0.000 0.000 0.991 77 S CB -0.411 62.807 63.200 0.030 0.000 0.823 77 S HN 0.446 nan 8.310 nan 0.000 0.469 78 F N 2.316 122.338 119.950 0.120 0.000 2.069 78 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 78 F C 1.839 177.712 175.800 0.122 0.000 1.113 78 F CA 1.707 59.795 58.000 0.146 0.000 1.214 78 F CB -0.749 38.400 39.000 0.247 0.000 0.978 78 F HN 0.224 nan 8.300 nan 0.000 0.474 79 L N 0.003 121.082 121.223 -0.240 0.000 2.083 79 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 79 L C 2.799 179.550 176.870 -0.198 0.000 1.083 79 L CA 1.631 56.296 54.840 -0.291 0.000 0.752 79 L CB -0.723 41.414 42.059 0.130 0.000 0.899 79 L HN 0.165 nan 8.230 nan 0.000 0.433 80 R N 0.357 120.775 120.500 -0.136 0.000 2.070 80 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 80 R C 2.153 178.348 176.300 -0.176 0.000 1.137 80 R CA 1.827 57.843 56.100 -0.141 0.000 0.945 80 R CB -0.116 30.102 30.300 -0.138 0.000 0.845 80 R HN 0.365 nan 8.270 nan 0.000 0.430 81 N N 0.763 119.276 118.700 -0.310 0.000 2.188 81 N HA -0.191 4.549 4.740 -0.001 0.000 0.184 81 N C 1.436 176.751 175.510 -0.325 0.000 1.018 81 N CA 1.166 53.907 53.050 -0.515 0.000 0.858 81 N CB -0.589 37.149 38.487 -1.249 0.000 0.989 81 N HN 0.425 nan 8.380 nan 0.000 0.426 82 N N 0.908 119.450 118.700 -0.263 0.000 2.171 82 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 82 N C 1.592 177.188 175.510 0.144 0.000 1.021 82 N CA 1.041 54.082 53.050 -0.016 0.000 0.854 82 N CB 0.119 38.365 38.487 -0.401 0.000 0.994 82 N HN 0.114 nan 8.380 nan 0.000 0.426 83 A N 1.680 124.538 122.820 0.064 0.000 1.877 83 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 83 A C 2.356 180.124 177.584 0.307 0.000 1.186 83 A CA 1.350 53.535 52.037 0.248 0.000 0.620 83 A CB -0.616 18.523 19.000 0.232 0.000 0.822 83 A HN 0.345 nan 8.150 nan 0.000 0.443 84 M N -0.714 119.020 119.600 0.224 0.000 2.108 84 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 84 M C 2.584 178.947 176.300 0.104 0.000 1.066 84 M CA 1.921 57.338 55.300 0.196 0.000 1.107 84 M CB -0.378 32.284 32.600 0.102 0.000 1.356 84 M HN 0.572 nan 8.290 nan 0.000 0.406 85 S N 0.178 115.978 115.700 0.165 0.000 2.368 85 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 85 S C 1.772 176.435 174.600 0.104 0.000 1.029 85 S CA 1.000 59.346 58.200 0.244 0.000 0.988 85 S CB -0.380 63.111 63.200 0.485 0.000 0.838 85 S HN 0.443 nan 8.310 nan 0.000 0.462 86 F N 3.017 122.802 119.950 -0.275 0.000 2.095 86 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 86 F C 2.430 178.024 175.800 -0.343 0.000 1.104 86 F CA 1.949 59.581 58.000 -0.613 0.000 1.232 86 F CB -0.844 37.901 39.000 -0.425 0.000 0.987 86 F HN 0.213 nan 8.300 nan 0.000 0.475 87 R N 0.646 120.959 120.500 -0.313 0.000 2.080 87 R HA -0.221 4.119 4.340 -0.001 0.000 0.236 87 R C 2.610 178.687 176.300 -0.371 0.000 1.137 87 R CA 2.092 57.898 56.100 -0.489 0.000 0.943 87 R CB -0.467 29.449 30.300 -0.639 0.000 0.846 87 R HN 0.443 nan 8.270 nan 0.000 0.431 88 R N 0.166 120.528 120.500 -0.230 0.000 2.081 88 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 88 R C 2.107 178.306 176.300 -0.168 0.000 1.131 88 R CA 1.552 57.552 56.100 -0.168 0.000 0.960 88 R CB -0.643 29.612 30.300 -0.075 0.000 0.856 88 R HN 0.249 nan 8.270 nan 0.000 0.436 89 A N 1.671 124.420 122.820 -0.119 0.000 1.883 89 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 89 A C 2.177 179.671 177.584 -0.150 0.000 1.186 89 A CA 1.299 53.299 52.037 -0.061 0.000 0.624 89 A CB -0.521 18.507 19.000 0.046 0.000 0.822 89 A HN 0.289 nan 8.150 nan 0.000 0.444 90 L N -0.555 120.499 121.223 -0.283 0.000 2.079 90 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 90 L C 2.256 178.999 176.870 -0.211 0.000 1.081 90 L CA 1.417 56.083 54.840 -0.289 0.000 0.752 90 L CB -0.925 40.817 42.059 -0.528 0.000 0.896 90 L HN 0.381 nan 8.230 nan 0.000 0.433 91 L N -1.667 119.410 121.223 -0.244 0.000 2.599 91 L HA -0.076 4.264 4.340 -0.001 0.000 0.230 91 L C 2.411 179.136 176.870 -0.242 0.000 1.141 91 L CA -0.044 54.669 54.840 -0.212 0.000 0.877 91 L CB -0.244 41.686 42.059 -0.215 0.000 1.009 91 L HN 0.145 nan 8.230 nan 0.000 0.447 92 R N -0.027 120.272 120.500 -0.334 0.000 2.075 92 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 92 R C -0.231 175.645 176.300 -0.707 0.000 1.126 92 R CA 1.286 57.024 56.100 -0.602 0.000 0.963 92 R CB -0.094 29.631 30.300 -0.958 0.000 0.858 92 R HN 0.132 nan 8.270 nan 0.000 0.435 93 Y N -0.267 119.948 120.300 -0.142 0.000 2.487 93 Y HA 0.422 4.971 4.550 -0.001 0.000 0.337 93 Y C 0.186 176.046 175.900 -0.067 0.000 1.076 93 Y CA -1.316 56.734 58.100 -0.084 0.000 1.115 93 Y CB 0.856 39.283 38.460 -0.055 0.000 1.235 93 Y HN -0.149 nan 8.280 nan 0.000 0.468 94 R N 2.165 122.727 120.500 0.103 0.000 2.538 94 R HA -0.076 4.263 4.340 -0.001 0.000 0.282 94 R C -0.514 175.817 176.300 0.051 0.000 1.009 94 R CA 0.696 56.826 56.100 0.050 0.000 1.063 94 R CB -0.099 30.228 30.300 0.044 0.000 0.945 94 R HN 0.881 nan 8.270 nan 0.000 0.414 95 D N 2.141 122.552 120.400 0.019 0.000 2.911 95 D HA -0.177 4.463 4.640 -0.001 0.000 0.227 95 D C 0.942 177.256 176.300 0.024 0.000 1.164 95 D CA 1.264 55.272 54.000 0.013 0.000 0.782 95 D CB -1.231 39.575 40.800 0.011 0.000 1.094 95 D HN 0.882 nan 8.370 nan 0.000 0.425 96 G N 0.453 109.271 108.800 0.030 0.000 2.418 96 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.217 96 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.217 96 G C 1.763 176.676 174.900 0.022 0.000 1.158 96 G CA 1.580 46.707 45.100 0.045 0.000 0.771 96 G HN 0.557 nan 8.290 nan 0.000 0.545 97 A N 0.829 123.632 122.820 -0.028 0.000 1.908 97 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 97 A C 2.298 179.921 177.584 0.065 0.000 1.181 97 A CA 2.046 54.072 52.037 -0.017 0.000 0.627 97 A CB -0.364 18.595 19.000 -0.067 0.000 0.818 97 A HN 0.386 nan 8.150 nan 0.000 0.445 98 K N -0.607 119.815 120.400 0.037 0.000 2.097 98 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 98 K C 1.842 178.468 176.600 0.043 0.000 1.050 98 K CA 1.203 57.512 56.287 0.036 0.000 0.938 98 K CB -0.255 32.255 32.500 0.016 0.000 0.718 98 K HN 0.307 nan 8.250 nan 0.000 0.442 99 V N 0.594 120.538 119.914 0.050 0.000 2.295 99 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 99 V C 2.203 178.335 176.094 0.064 0.000 1.049 99 V CA 2.136 64.461 62.300 0.043 0.000 1.024 99 V CB -0.561 31.283 31.823 0.036 0.000 0.648 99 V HN 0.385 nan 8.190 nan 0.000 0.447 100 H N -0.214 118.872 119.070 0.028 0.000 2.319 100 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 100 H C 2.165 177.532 175.328 0.065 0.000 1.092 100 H CA 2.096 58.182 56.048 0.063 0.000 1.302 100 H CB -0.190 29.629 29.762 0.096 0.000 1.373 100 H HN 0.278 nan 8.280 nan 0.000 0.497 101 L N -0.357 120.885 121.223 0.030 0.000 2.046 101 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 101 L C 2.184 179.021 176.870 -0.055 0.000 1.077 101 L CA 1.630 56.467 54.840 -0.005 0.000 0.747 101 L CB -0.706 41.388 42.059 0.058 0.000 0.896 101 L HN 0.584 nan 8.230 nan 0.000 0.432 102 G N -1.176 107.603 108.800 -0.036 0.000 2.920 102 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.208 102 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.208 102 G C 0.445 175.319 174.900 -0.043 0.000 1.159 102 G CA 0.603 45.686 45.100 -0.028 0.000 0.784 102 G HN 0.450 nan 8.290 nan 0.000 0.535 103 T N -1.845 112.663 114.554 -0.078 0.000 2.887 103 T HA 0.610 4.960 4.350 -0.001 0.000 0.288 103 T C 0.045 174.684 174.700 -0.101 0.000 1.021 103 T CA -1.083 60.971 62.100 -0.075 0.000 1.000 103 T CB 2.145 70.972 68.868 -0.068 0.000 1.034 103 T HN 0.385 nan 8.240 nan 0.000 0.467 104 R N 0.815 121.272 120.500 -0.071 0.000 2.641 104 R HA 0.464 4.803 4.340 -0.001 0.000 0.269 104 R C -2.601 173.613 176.300 -0.144 0.000 1.074 104 R CA -1.333 54.722 56.100 -0.075 0.000 1.133 104 R CB -1.076 29.212 30.300 -0.020 0.000 1.029 104 R HN 0.319 nan 8.270 nan 0.000 0.488 105 P HA -0.037 nan 4.420 nan 0.000 0.267 105 P C -0.875 176.159 177.300 -0.443 0.000 1.200 105 P CA 0.057 62.895 63.100 -0.437 0.000 0.772 105 P CB 0.535 31.767 31.700 -0.780 0.000 0.855 106 D N 1.087 121.293 120.400 -0.325 0.000 2.569 106 D HA 0.098 4.737 4.640 -0.001 0.000 0.266 106 D C 0.682 176.934 176.300 -0.081 0.000 1.164 106 D CA -0.432 53.483 54.000 -0.142 0.000 1.071 106 D CB 0.942 41.709 40.800 -0.056 0.000 1.183 106 D HN 0.189 nan 8.370 nan 0.000 0.613 107 E N -0.009 120.226 120.200 0.057 0.000 2.097 107 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 107 E C 1.719 178.375 176.600 0.093 0.000 1.000 107 E CA 1.468 57.942 56.400 0.123 0.000 0.804 107 E CB -0.009 29.740 29.700 0.082 0.000 0.740 107 E HN 0.360 nan 8.360 nan 0.000 0.454 108 K N 0.542 120.966 120.400 0.041 0.000 2.001 108 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 108 K C 2.199 178.819 176.600 0.033 0.000 1.048 108 K CA 1.420 57.728 56.287 0.035 0.000 0.932 108 K CB -0.315 32.201 32.500 0.027 0.000 0.715 108 K HN 0.070 nan 8.250 nan 0.000 0.437 109 Q N -0.579 119.217 119.800 -0.006 0.000 2.045 109 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 109 Q C 1.743 177.757 176.000 0.024 0.000 0.991 109 Q CA 1.835 57.623 55.803 -0.026 0.000 0.851 109 Q CB -0.224 28.451 28.738 -0.105 0.000 0.911 109 Q HN 0.298 nan 8.270 nan 0.000 0.418 110 Y N 1.420 121.736 120.300 0.027 0.000 2.081 110 Y HA -0.274 4.276 4.550 -0.001 0.000 0.280 110 Y C 2.172 178.078 175.900 0.010 0.000 1.163 110 Y CA 1.640 59.751 58.100 0.018 0.000 1.135 110 Y CB -0.663 37.805 38.460 0.013 0.000 0.970 110 Y HN 0.299 nan 8.280 nan 0.000 0.498 111 D N -1.253 119.249 120.400 0.171 0.000 2.144 111 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 111 D C 2.147 178.480 176.300 0.055 0.000 0.984 111 D CA 1.781 55.832 54.000 0.086 0.000 0.834 111 D CB -0.491 40.343 40.800 0.057 0.000 0.955 111 D HN 0.306 nan 8.370 nan 0.000 0.465 112 T N 0.148 114.733 114.554 0.051 0.000 2.770 112 T HA -0.056 4.294 4.350 -0.001 0.000 0.263 112 T C 2.195 176.920 174.700 0.043 0.000 1.039 112 T CA 0.550 62.666 62.100 0.025 0.000 1.142 112 T CB -0.189 68.686 68.868 0.012 0.000 0.868 112 T HN -0.035 nan 8.240 nan 0.000 0.435 113 V N 1.640 121.597 119.914 0.072 0.000 2.594 113 V HA -0.130 3.989 4.120 -0.001 0.000 0.253 113 V C 2.520 178.654 176.094 0.067 0.000 1.069 113 V CA 1.726 64.075 62.300 0.082 0.000 1.082 113 V CB -0.568 31.317 31.823 0.103 0.000 0.680 113 V HN 0.444 nan 8.190 nan 0.000 0.469 114 E N 0.729 120.966 120.200 0.062 0.000 2.077 114 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 114 E C 2.169 178.779 176.600 0.017 0.000 0.989 114 E CA 2.124 58.544 56.400 0.035 0.000 0.800 114 E CB -0.487 29.231 29.700 0.030 0.000 0.746 114 E HN 0.542 nan 8.360 nan 0.000 0.452 115 T N 0.682 115.239 114.554 0.006 0.000 2.788 115 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 115 T C 1.725 176.408 174.700 -0.029 0.000 1.044 115 T CA 1.454 63.542 62.100 -0.020 0.000 1.139 115 T CB -0.197 68.641 68.868 -0.050 0.000 0.867 115 T HN 0.293 nan 8.240 nan 0.000 0.454 116 Q N 0.369 120.159 119.800 -0.017 0.000 2.079 116 Q HA 0.065 4.405 4.340 -0.001 0.000 0.200 116 Q C 2.401 178.437 176.000 0.061 0.000 0.974 116 Q CA 0.990 56.793 55.803 0.001 0.000 0.840 116 Q CB -0.333 28.493 28.738 0.146 0.000 0.898 116 Q HN 0.428 nan 8.270 nan 0.000 0.430 117 L N 0.373 121.617 121.223 0.034 0.000 2.046 117 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 117 L C 2.715 179.582 176.870 -0.006 0.000 1.077 117 L CA 1.280 56.118 54.840 -0.003 0.000 0.747 117 L CB -0.331 41.722 42.059 -0.010 0.000 0.896 117 L HN 0.220 nan 8.230 nan 0.000 0.432 118 R N -0.217 120.290 120.500 0.013 0.000 2.094 118 R HA -0.276 4.064 4.340 -0.001 0.000 0.239 118 R C 2.382 178.704 176.300 0.037 0.000 1.137 118 R CA 2.194 58.304 56.100 0.016 0.000 0.943 118 R CB -0.591 29.722 30.300 0.021 0.000 0.850 118 R HN 0.209 nan 8.270 nan 0.000 0.433 119 F N 0.874 120.762 119.950 -0.105 0.000 2.091 119 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 119 F C 2.045 177.813 175.800 -0.053 0.000 1.103 119 F CA 1.769 59.700 58.000 -0.114 0.000 1.228 119 F CB -0.174 38.669 39.000 -0.263 0.000 0.984 119 F HN 0.058 nan 8.300 nan 0.000 0.477 120 M N 0.291 119.805 119.600 -0.143 0.000 2.086 120 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 120 M C 2.416 178.651 176.300 -0.110 0.000 1.067 120 M CA 2.218 57.366 55.300 -0.253 0.000 1.116 120 M CB -1.911 30.480 32.600 -0.349 0.000 1.348 120 M HN 0.399 nan 8.290 nan 0.000 0.407 121 T N -1.703 112.808 114.554 -0.072 0.000 2.788 121 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 121 T C 1.552 176.221 174.700 -0.052 0.000 1.044 121 T CA 1.498 63.577 62.100 -0.035 0.000 1.139 121 T CB -0.509 68.337 68.868 -0.037 0.000 0.867 121 T HN 0.420 nan 8.240 nan 0.000 0.454 122 E N 1.335 121.485 120.200 -0.082 0.000 2.333 122 E HA -0.006 4.343 4.350 -0.001 0.000 0.198 122 E C 1.266 177.810 176.600 -0.094 0.000 1.007 122 E CA 0.566 56.918 56.400 -0.081 0.000 0.845 122 E CB -0.052 29.605 29.700 -0.073 0.000 0.766 122 E HN 0.520 nan 8.360 nan 0.000 0.507 123 N N -0.693 117.939 118.700 -0.113 0.000 2.321 123 N HA 0.081 4.821 4.740 -0.001 0.000 0.242 123 N C 0.498 175.961 175.510 -0.078 0.000 1.141 123 N CA 0.664 53.682 53.050 -0.054 0.000 0.864 123 N CB 1.545 40.006 38.487 -0.042 0.000 1.100 123 N HN 0.250 nan 8.380 nan 0.000 0.510 124 G N 0.532 109.263 108.800 -0.115 0.000 2.254 124 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.225 124 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.225 124 G C -0.011 174.697 174.900 -0.320 0.000 1.003 124 G CA -0.522 44.441 45.100 -0.229 0.000 0.622 124 G HN 0.264 nan 8.290 nan 0.000 0.507 125 F N 3.247 123.035 119.950 -0.269 0.000 2.495 125 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 125 F C 1.578 177.255 175.800 -0.205 0.000 1.090 125 F CA 0.282 58.115 58.000 -0.279 0.000 1.235 125 F CB 1.102 39.891 39.000 -0.351 0.000 1.119 125 F HN 0.318 nan 8.300 nan 0.000 0.562 126 S N 3.820 119.497 115.700 -0.039 0.000 2.587 126 S HA 0.094 4.564 4.470 -0.001 0.000 0.260 126 S C 1.221 175.782 174.600 -0.065 0.000 1.353 126 S CA -0.726 57.437 58.200 -0.062 0.000 0.995 126 S CB 0.559 63.703 63.200 -0.093 0.000 0.912 126 S HN 0.715 nan 8.310 nan 0.000 0.568 127 L N 1.022 122.191 121.223 -0.089 0.000 2.017 127 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 127 L C 3.013 179.779 176.870 -0.174 0.000 1.073 127 L CA 2.128 56.905 54.840 -0.105 0.000 0.745 127 L CB -0.602 41.405 42.059 -0.087 0.000 0.894 127 L HN 0.877 nan 8.230 nan 0.000 0.432 128 R N -0.478 119.876 120.500 -0.244 0.000 2.092 128 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 128 R C 1.577 177.488 176.300 -0.649 0.000 1.119 128 R CA 1.723 57.537 56.100 -0.478 0.000 0.970 128 R CB -0.595 29.395 30.300 -0.516 0.000 0.864 128 R HN 0.204 nan 8.270 nan 0.000 0.440 129 D N 0.404 120.587 120.400 -0.361 0.000 2.149 129 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 129 D C 2.026 178.214 176.300 -0.187 0.000 0.972 129 D CA 1.535 55.411 54.000 -0.206 0.000 0.835 129 D CB -0.577 40.203 40.800 -0.034 0.000 0.966 129 D HN 0.482 nan 8.370 nan 0.000 0.476 130 G N 1.301 109.986 108.800 -0.191 0.000 2.446 130 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G C 1.589 176.328 174.900 -0.268 0.000 1.168 130 G CA 0.283 45.162 45.100 -0.369 0.000 0.771 130 G HN 0.256 nan 8.290 nan 0.000 0.551 131 L N -0.837 120.286 121.223 -0.168 0.000 2.017 131 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 131 L C 2.758 179.655 176.870 0.046 0.000 1.073 131 L CA 1.478 56.281 54.840 -0.062 0.000 0.745 131 L CB -0.412 41.616 42.059 -0.052 0.000 0.894 131 L HN 0.218 nan 8.230 nan 0.000 0.432 132 Y N 0.198 120.428 120.300 -0.117 0.000 2.165 132 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 132 Y C 2.726 178.526 175.900 -0.167 0.000 1.155 132 Y CA 0.837 58.875 58.100 -0.104 0.000 1.164 132 Y CB -1.368 37.042 38.460 -0.083 0.000 0.978 132 Y HN 0.282 nan 8.280 nan 0.000 0.513 133 A N 0.224 122.925 122.820 -0.198 0.000 1.858 133 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 133 A C 2.392 179.932 177.584 -0.075 0.000 1.190 133 A CA 1.795 53.544 52.037 -0.480 0.000 0.617 133 A CB -1.098 17.345 19.000 -0.928 0.000 0.827 133 A HN 0.384 nan 8.150 nan 0.000 0.443 134 I N 0.033 120.553 120.570 -0.082 0.000 2.179 134 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 134 I C 2.721 178.823 176.117 -0.026 0.000 1.088 134 I CA 1.556 62.854 61.300 -0.005 0.000 1.357 134 I CB -0.400 37.611 38.000 0.018 0.000 1.051 134 I HN 0.228 nan 8.210 nan 0.000 0.409 135 S N 0.903 116.566 115.700 -0.063 0.000 2.359 135 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 135 S C 2.294 176.687 174.600 -0.345 0.000 1.035 135 S CA 1.407 59.467 58.200 -0.233 0.000 1.018 135 S CB -0.529 62.560 63.200 -0.186 0.000 0.876 135 S HN 0.554 nan 8.310 nan 0.000 0.448 136 A N 1.186 123.963 122.820 -0.070 0.000 1.902 136 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 136 A C 2.363 180.035 177.584 0.147 0.000 1.181 136 A CA 1.593 53.681 52.037 0.086 0.000 0.623 136 A CB -0.916 18.256 19.000 0.288 0.000 0.818 136 A HN 0.349 nan 8.150 nan 0.000 0.443 137 V N -0.219 119.801 119.914 0.176 0.000 2.358 137 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 137 V C 2.781 178.992 176.094 0.195 0.000 1.047 137 V CA 2.272 64.683 62.300 0.186 0.000 1.035 137 V CB -0.859 31.072 31.823 0.180 0.000 0.658 137 V HN 0.556 nan 8.190 nan 0.000 0.452 138 S N -1.080 114.690 115.700 0.116 0.000 2.359 138 S HA -0.246 4.224 4.470 -0.001 0.000 0.224 138 S C 1.792 176.596 174.600 0.339 0.000 1.035 138 S CA 1.879 60.198 58.200 0.198 0.000 1.018 138 S CB -0.465 62.748 63.200 0.022 0.000 0.876 138 S HN 0.748 nan 8.310 nan 0.000 0.448 139 H N 0.790 119.988 119.070 0.214 0.000 2.353 139 H HA 0.019 4.574 4.556 -0.001 0.000 0.300 139 H C 2.501 177.929 175.328 0.167 0.000 1.090 139 H CA 0.813 56.967 56.048 0.177 0.000 1.327 139 H CB -0.154 29.688 29.762 0.134 0.000 1.383 139 H HN 0.441 nan 8.280 nan 0.000 0.508 140 A N 0.529 123.533 122.820 0.306 0.000 1.902 140 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 140 A C 2.391 180.141 177.584 0.277 0.000 1.181 140 A CA 2.098 54.285 52.037 0.251 0.000 0.623 140 A CB -0.893 18.237 19.000 0.217 0.000 0.818 140 A HN 0.361 nan 8.150 nan 0.000 0.443 141 T N -0.086 114.662 114.554 0.325 0.000 2.777 141 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 141 T C 1.833 176.552 174.700 0.032 0.000 1.040 141 T CA 1.383 63.639 62.100 0.260 0.000 1.141 141 T CB -0.347 68.723 68.868 0.336 0.000 0.868 141 T HN 0.244 nan 8.240 nan 0.000 0.444 142 L N 1.393 122.681 121.223 0.108 0.000 2.012 142 L HA 0.045 4.385 4.340 -0.001 0.000 0.210 142 L C 2.666 179.555 176.870 0.031 0.000 1.073 142 L CA 1.932 56.791 54.840 0.033 0.000 0.748 142 L CB -1.145 41.023 42.059 0.182 0.000 0.891 142 L HN 0.331 nan 8.230 nan 0.000 0.431 143 G N -1.355 107.498 108.800 0.089 0.000 2.446 143 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 143 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 143 G C 1.612 176.537 174.900 0.042 0.000 1.168 143 G CA 0.943 46.084 45.100 0.068 0.000 0.771 143 G HN 0.611 nan 8.290 nan 0.000 0.551 144 A N -0.007 122.844 122.820 0.052 0.000 1.877 144 A HA 0.065 4.385 4.320 -0.001 0.000 0.216 144 A C 2.638 180.188 177.584 -0.055 0.000 1.186 144 A CA 2.017 54.070 52.037 0.028 0.000 0.620 144 A CB -0.712 18.341 19.000 0.089 0.000 0.822 144 A HN 0.287 nan 8.150 nan 0.000 0.443 145 V N 0.055 119.892 119.914 -0.129 0.000 2.307 145 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 145 V C 2.569 178.610 176.094 -0.089 0.000 1.045 145 V CA 1.873 64.074 62.300 -0.165 0.000 1.024 145 V CB -0.874 30.792 31.823 -0.262 0.000 0.651 145 V HN 0.553 nan 8.190 nan 0.000 0.449 146 L N -0.272 120.915 121.223 -0.061 0.000 2.043 146 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 146 L C 2.787 179.652 176.870 -0.008 0.000 1.075 146 L CA 1.649 56.474 54.840 -0.027 0.000 0.752 146 L CB -0.639 41.416 42.059 -0.006 0.000 0.891 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 E N -0.408 119.794 120.200 0.002 0.000 2.110 147 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 147 E C 2.101 178.731 176.600 0.049 0.000 0.988 147 E CA 1.228 57.641 56.400 0.023 0.000 0.804 147 E CB -0.106 29.611 29.700 0.029 0.000 0.745 147 E HN 0.557 nan 8.360 nan 0.000 0.458 148 Q N 0.512 120.330 119.800 0.029 0.000 2.119 148 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 148 Q C 1.989 178.084 176.000 0.158 0.000 0.972 148 Q CA 1.206 57.041 55.803 0.053 0.000 0.847 148 Q CB 0.174 28.890 28.738 -0.038 0.000 0.903 148 Q HN 0.279 nan 8.270 nan 0.000 0.433 149 Q N -0.705 119.135 119.800 0.068 0.000 2.331 149 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 149 Q C 1.685 177.674 176.000 -0.018 0.000 0.944 149 Q CA 0.415 56.250 55.803 0.053 0.000 0.892 149 Q CB 0.351 29.083 28.738 -0.010 0.000 0.983 149 Q HN 0.330 nan 8.270 nan 0.000 0.482 150 E N 0.494 120.671 120.200 -0.040 0.000 2.011 150 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 150 E C 0.511 176.932 176.600 -0.297 0.000 0.980 150 E CA 0.738 57.063 56.400 -0.126 0.000 0.814 150 E CB -0.392 29.271 29.700 -0.062 0.000 0.775 150 E HN 0.436 nan 8.360 nan 0.000 0.454 167 P HA 0.265 nan 4.420 nan 0.000 0.265 167 P C -2.172 175.129 177.300 0.002 0.000 1.193 167 P CA -0.849 62.252 63.100 0.002 0.000 0.765 167 P CB 0.174 31.876 31.700 0.003 0.000 0.823 168 P HA -0.215 nan 4.420 nan 0.000 0.216 168 P C 1.294 178.595 177.300 0.001 0.000 1.167 168 P CA 1.395 64.495 63.100 0.001 0.000 0.914 168 P CB -0.069 31.631 31.700 0.001 0.000 0.793 169 L N -2.355 118.869 121.223 0.001 0.000 2.109 169 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 169 L C 2.341 179.212 176.870 0.002 0.000 1.086 169 L CA 1.369 56.210 54.840 0.001 0.000 0.760 169 L CB -1.724 40.337 42.059 0.002 0.000 0.910 169 L HN -0.046 nan 8.230 nan 0.000 0.437 170 L N -0.519 120.706 121.223 0.002 0.000 2.056 170 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 170 L C 2.759 179.630 176.870 0.001 0.000 1.078 170 L CA 1.467 56.309 54.840 0.003 0.000 0.749 170 L CB -0.617 41.444 42.059 0.005 0.000 0.901 170 L HN 0.210 nan 8.230 nan 0.000 0.433 171 R N -0.384 120.116 120.500 0.000 0.000 2.115 171 R HA -0.273 4.067 4.340 -0.001 0.000 0.239 171 R C 2.133 178.432 176.300 -0.003 0.000 1.133 171 R CA 2.380 58.479 56.100 -0.001 0.000 0.935 171 R CB -0.271 30.028 30.300 -0.001 0.000 0.853 171 R HN 0.378 nan 8.270 nan 0.000 0.433 172 E N -0.638 119.560 120.200 -0.003 0.000 2.216 172 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 172 E C 1.577 178.174 176.600 -0.006 0.000 0.988 172 E CA 0.998 57.396 56.400 -0.004 0.000 0.834 172 E CB 0.089 29.787 29.700 -0.004 0.000 0.772 172 E HN 0.493 nan 8.360 nan 0.000 0.479 173 A N -0.082 122.735 122.820 -0.005 0.000 2.014 173 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 173 A C 1.667 179.245 177.584 -0.010 0.000 1.163 173 A CA 0.731 52.764 52.037 -0.008 0.000 0.652 173 A CB -0.188 18.810 19.000 -0.003 0.000 0.808 173 A HN 0.190 nan 8.150 nan 0.000 0.449 174 L N 0.703 121.922 121.223 -0.007 0.000 2.395 174 L HA -0.153 4.187 4.340 -0.001 0.000 0.218 174 L C 2.639 179.501 176.870 -0.013 0.000 1.130 174 L CA 1.701 56.535 54.840 -0.009 0.000 0.826 174 L CB -0.940 41.116 42.059 -0.005 0.000 0.941 174 L HN 0.739 nan 8.230 nan 0.000 0.451 175 Q N -0.656 119.136 119.800 -0.013 0.000 2.250 175 Q HA -0.301 4.038 4.340 -0.001 0.000 0.215 175 Q C 1.791 177.780 176.000 -0.019 0.000 1.002 175 Q CA 2.501 58.295 55.803 -0.015 0.000 0.910 175 Q CB -0.483 28.246 28.738 -0.014 0.000 0.939 175 Q HN 0.450 nan 8.270 nan 0.000 0.416 176 I N -0.797 119.759 120.570 -0.022 0.000 4.323 176 I HA 0.091 4.261 4.170 -0.001 0.000 0.328 176 I C 1.903 178.002 176.117 -0.030 0.000 1.310 176 I CA -0.047 61.237 61.300 -0.027 0.000 1.186 176 I CB 0.369 38.350 38.000 -0.031 0.000 1.130 176 I HN 0.258 nan 8.210 nan 0.000 0.411 177 M N -0.072 119.511 119.600 -0.027 0.000 2.229 177 M HA -0.180 4.300 4.480 -0.001 0.000 0.264 177 M C 1.609 177.890 176.300 -0.033 0.000 1.063 177 M CA 1.754 57.038 55.300 -0.027 0.000 1.114 177 M CB -0.255 32.334 32.600 -0.019 0.000 1.387 177 M HN 0.137 nan 8.290 nan 0.000 0.420 178 D N 1.199 121.581 120.400 -0.030 0.000 2.177 178 D HA -0.183 4.457 4.640 -0.001 0.000 0.189 178 D C 1.272 177.548 176.300 -0.039 0.000 1.002 178 D CA 2.378 56.358 54.000 -0.033 0.000 0.845 178 D CB -0.081 40.704 40.800 -0.026 0.000 0.960 178 D HN 0.521 nan 8.370 nan 0.000 0.447 179 S N -0.870 114.810 115.700 -0.034 0.000 2.967 179 S HA 0.193 4.663 4.470 -0.001 0.000 0.254 179 S C -0.473 174.105 174.600 -0.038 0.000 1.089 179 S CA -0.238 57.941 58.200 -0.034 0.000 1.183 179 S CB -0.025 63.158 63.200 -0.028 0.000 0.848 179 S HN 0.280 nan 8.310 nan 0.000 0.477 180 D N -0.414 119.959 120.400 -0.045 0.000 2.633 180 D HA 0.162 4.802 4.640 -0.001 0.000 0.198 180 D C -0.472 175.792 176.300 -0.059 0.000 1.273 180 D CA -0.370 53.603 54.000 -0.045 0.000 0.830 180 D CB 0.911 41.690 40.800 -0.034 0.000 1.771 180 D HN -0.116 nan 8.370 nan 0.000 0.547 181 D N 2.360 122.716 120.400 -0.073 0.000 2.264 181 D HA 0.134 4.774 4.640 -0.001 0.000 0.208 181 D C 1.506 177.759 176.300 -0.078 0.000 0.966 181 D CA 1.454 55.394 54.000 -0.099 0.000 0.864 181 D CB 0.513 41.244 40.800 -0.115 0.000 0.933 181 D HN 0.626 nan 8.370 nan 0.000 0.499 182 G N 0.404 109.174 108.800 -0.050 0.000 3.987 182 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.220 182 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.220 182 G C 0.860 175.776 174.900 0.026 0.000 0.871 182 G CA 0.125 45.214 45.100 -0.019 0.000 0.881 182 G HN 0.228 nan 8.290 nan 0.000 0.674 183 E N 0.719 120.926 120.200 0.012 0.000 2.051 183 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 183 E C 2.467 179.130 176.600 0.106 0.000 0.991 183 E CA 1.693 58.135 56.400 0.071 0.000 0.799 183 E CB -0.076 29.640 29.700 0.027 0.000 0.748 183 E HN 0.689 nan 8.360 nan 0.000 0.449 184 Q N -0.021 119.801 119.800 0.037 0.000 2.119 184 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 184 Q C 2.096 178.098 176.000 0.002 0.000 0.972 184 Q CA 1.347 57.156 55.803 0.011 0.000 0.847 184 Q CB -0.289 28.439 28.738 -0.016 0.000 0.903 184 Q HN 0.206 nan 8.270 nan 0.000 0.433 185 A N 1.072 123.898 122.820 0.010 0.000 1.902 185 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 185 A C 1.915 179.526 177.584 0.045 0.000 1.181 185 A CA 1.312 53.348 52.037 -0.002 0.000 0.623 185 A CB -0.937 18.073 19.000 0.018 0.000 0.818 185 A HN 0.566 nan 8.150 nan 0.000 0.443 186 F N 0.705 120.628 119.950 -0.044 0.000 2.102 186 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 186 F C 1.887 177.654 175.800 -0.055 0.000 1.105 186 F CA 1.756 59.734 58.000 -0.036 0.000 1.239 186 F CB -0.381 38.596 39.000 -0.038 0.000 0.991 186 F HN 0.140 nan 8.300 nan 0.000 0.474 187 L N -0.551 120.582 121.223 -0.149 0.000 2.046 187 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 187 L C 2.549 179.219 176.870 -0.334 0.000 1.077 187 L CA 1.924 56.590 54.840 -0.290 0.000 0.747 187 L CB -1.087 40.915 42.059 -0.095 0.000 0.896 187 L HN 0.248 nan 8.230 nan 0.000 0.432 188 H N -0.269 118.572 119.070 -0.383 0.000 2.321 188 H HA -0.138 4.418 4.556 -0.001 0.000 0.300 188 H C 2.160 177.009 175.328 -0.799 0.000 1.087 188 H CA 1.825 57.520 56.048 -0.589 0.000 1.319 188 H CB -0.173 29.221 29.762 -0.613 0.000 1.379 188 H HN 0.270 nan 8.280 nan 0.000 0.501 189 G N 0.188 108.738 108.800 -0.417 0.000 2.422 189 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 189 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 189 G C 1.671 176.485 174.900 -0.144 0.000 1.146 189 G CA 0.836 45.849 45.100 -0.145 0.000 0.769 189 G HN 0.396 nan 8.290 nan 0.000 0.547 190 L N 0.653 121.659 121.223 -0.362 0.000 2.042 190 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 190 L C 2.580 179.293 176.870 -0.260 0.000 1.076 190 L CA 1.932 56.548 54.840 -0.373 0.000 0.749 190 L CB -0.339 41.337 42.059 -0.638 0.000 0.893 190 L HN 0.103 nan 8.230 nan 0.000 0.432 191 E N -0.993 119.020 120.200 -0.312 0.000 2.110 191 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 191 E C 2.041 178.574 176.600 -0.110 0.000 0.988 191 E CA 1.041 57.289 56.400 -0.253 0.000 0.804 191 E CB -0.472 29.011 29.700 -0.361 0.000 0.745 191 E HN 0.570 nan 8.360 nan 0.000 0.458 192 W N 1.355 122.535 121.300 -0.200 0.000 2.332 192 W HA -0.115 4.545 4.660 -0.000 0.000 0.321 192 W C 2.350 178.753 176.519 -0.193 0.000 1.219 192 W CA 0.511 57.764 57.345 -0.153 0.000 1.277 192 W CB -1.313 28.091 29.460 -0.094 0.000 1.161 192 W HN 0.107 nan 8.180 nan 0.000 0.476 193 L N -0.214 120.997 121.223 -0.019 0.000 1.990 193 L HA -0.285 4.055 4.340 -0.001 0.000 0.213 193 L C 2.309 178.775 176.870 -0.673 0.000 1.072 193 L CA 1.731 56.349 54.840 -0.370 0.000 0.755 193 L CB -0.760 41.107 42.059 -0.319 0.000 0.889 193 L HN -0.098 nan 8.230 nan 0.000 0.432 194 I N -0.853 119.530 120.570 -0.311 0.000 2.252 194 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 194 I C 2.684 178.868 176.117 0.112 0.000 1.102 194 I CA 0.954 62.230 61.300 -0.040 0.000 1.385 194 I CB -0.252 37.754 38.000 0.010 0.000 1.064 194 I HN 0.257 nan 8.210 nan 0.000 0.414 195 R N 1.568 122.088 120.500 0.033 0.000 2.092 195 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 195 R C 2.156 178.529 176.300 0.122 0.000 1.119 195 R CA 1.714 57.867 56.100 0.089 0.000 0.970 195 R CB -1.197 29.142 30.300 0.065 0.000 0.864 195 R HN 0.320 nan 8.270 nan 0.000 0.440 196 G N -0.241 108.588 108.800 0.047 0.000 2.446 196 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 196 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 196 G C 1.053 176.107 174.900 0.257 0.000 1.168 196 G CA 0.891 46.036 45.100 0.075 0.000 0.771 196 G HN 0.295 nan 8.290 nan 0.000 0.551 197 F N 1.367 121.465 119.950 0.247 0.000 2.102 197 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 197 F C 2.699 178.674 175.800 0.291 0.000 1.105 197 F CA 0.945 59.115 58.000 0.282 0.000 1.239 197 F CB -1.054 38.186 39.000 0.400 0.000 0.991 197 F HN 0.284 nan 8.300 nan 0.000 0.474 198 E N 0.097 120.686 120.200 0.648 0.000 2.058 198 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 198 E C 2.400 179.156 176.600 0.261 0.000 0.997 198 E CA 1.648 58.366 56.400 0.530 0.000 0.801 198 E CB -0.533 29.390 29.700 0.371 0.000 0.746 198 E HN 0.152 nan 8.360 nan 0.000 0.450 199 V N 1.289 121.324 119.914 0.202 0.000 2.287 199 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 199 V C 2.498 178.649 176.094 0.094 0.000 1.053 199 V CA 2.166 64.539 62.300 0.122 0.000 1.027 199 V CB -0.530 31.350 31.823 0.096 0.000 0.646 199 V HN 0.242 nan 8.190 nan 0.000 0.447 200 Q N 0.041 119.912 119.800 0.119 0.000 2.030 200 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 200 Q C 2.167 178.165 176.000 -0.004 0.000 0.986 200 Q CA 2.067 57.915 55.803 0.074 0.000 0.843 200 Q CB -0.713 28.100 28.738 0.126 0.000 0.904 200 Q HN 0.510 nan 8.270 nan 0.000 0.420 201 L N 0.526 121.716 121.223 -0.055 0.000 1.989 201 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 201 L C 2.225 179.017 176.870 -0.131 0.000 1.071 201 L CA 2.780 57.482 54.840 -0.231 0.000 0.749 201 L CB -1.395 40.385 42.059 -0.465 0.000 0.890 201 L HN 0.662 nan 8.230 nan 0.000 0.431 202 T N -2.416 112.120 114.554 -0.030 0.000 2.821 202 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 202 T C 1.997 176.689 174.700 -0.013 0.000 1.046 202 T CA 1.079 63.175 62.100 -0.006 0.000 1.139 202 T CB -0.645 68.247 68.868 0.040 0.000 0.871 202 T HN 0.403 nan 8.240 nan 0.000 0.454 203 A N 1.417 124.234 122.820 -0.005 0.000 1.978 203 A HA 0.293 4.613 4.320 -0.001 0.000 0.220 203 A C 1.562 179.134 177.584 -0.021 0.000 1.170 203 A CA 1.491 53.525 52.037 -0.005 0.000 0.636 203 A CB -0.844 18.159 19.000 0.006 0.000 0.810 203 A HN 0.757 nan 8.150 nan 0.000 0.448 204 L N -4.140 117.058 121.223 -0.042 0.000 6.963 204 L HA -0.298 4.042 4.340 -0.001 0.000 0.053 204 L C 0.763 177.608 176.870 -0.041 0.000 2.058 204 L CA 2.029 56.835 54.840 -0.056 0.000 1.493 204 L CB -0.798 41.231 42.059 -0.050 0.000 2.899 204 L HN 0.743 nan 8.230 nan 0.000 1.124 205 L N 0.110 121.313 121.223 -0.034 0.000 2.783 205 L HA 0.404 4.744 4.340 -0.001 0.000 0.236 205 L C 0.351 177.212 176.870 -0.015 0.000 1.225 205 L CA 0.618 55.443 54.840 -0.025 0.000 1.026 205 L CB -0.322 41.721 42.059 -0.026 0.000 1.314 205 L HN 0.519 nan 8.230 nan 0.000 0.489 206 Q N -0.443 119.350 119.800 -0.012 0.000 2.552 206 Q HA 0.563 4.902 4.340 -0.001 0.000 0.289 206 Q C -0.664 175.336 176.000 -0.001 0.000 1.097 206 Q CA -1.109 54.690 55.803 -0.006 0.000 0.812 206 Q CB 1.561 30.296 28.738 -0.005 0.000 1.460 206 Q HN 0.238 nan 8.270 nan 0.000 0.452 207 I N 3.070 123.641 120.570 0.002 0.000 2.505 207 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 207 I C 0.756 176.878 176.117 0.009 0.000 1.104 207 I CA -0.548 60.755 61.300 0.006 0.000 1.387 207 I CB 0.492 38.495 38.000 0.005 0.000 1.404 207 I HN 0.504 nan 8.210 nan 0.000 0.528 208 V N 0.000 119.922 119.914 0.013 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.311 62.300 0.018 0.000 1.235 208 V CB 0.000 31.839 31.823 0.027 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556