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 1sz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHDERTHVP VELRAAGVVL LNERGDILLV QEKGIXXXPE KAGLWHIPSG DATA SEQUENCE AVEDGENPQD AAVREACEET GLRVRPVKFL GAYLGRFPDG VLILRHVWLA DATA SEQUENCE EPEPGQTLAP AFTDEIAEAS FVSREDFAQL YAAGQIRMYQ TKLFYADALR DATA SEQUENCE EKGFPALP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 E N 0.679 120.891 120.200 0.020 0.000 3.232 2 E HA 0.211 4.559 4.350 -0.003 0.000 0.248 2 E C 0.399 177.048 176.600 0.081 0.000 1.048 2 E CA 0.213 56.613 56.400 -0.000 0.000 1.204 2 E CB 0.332 29.993 29.700 -0.064 0.000 1.535 2 E HN 0.859 nan 8.360 nan 0.000 0.567 3 H N -1.082 117.993 119.070 0.009 0.000 2.551 3 H HA 0.184 4.739 4.556 -0.003 0.000 0.266 3 H C -0.649 174.685 175.328 0.010 0.000 0.977 3 H CA -0.305 55.749 56.048 0.009 0.000 1.163 3 H CB -0.040 29.727 29.762 0.007 0.000 1.381 3 H HN 0.170 nan 8.280 nan 0.000 0.581 4 D N 2.917 123.486 120.400 0.282 0.000 2.401 4 D HA 0.012 4.650 4.640 -0.003 0.000 0.254 4 D C -0.220 176.120 176.300 0.066 0.000 1.192 4 D CA 0.090 54.155 54.000 0.109 0.000 0.885 4 D CB 0.741 41.609 40.800 0.115 0.000 1.147 4 D HN 0.388 nan 8.370 nan 0.000 0.478 5 E N 2.877 123.094 120.200 0.028 0.000 2.413 5 E HA 0.145 4.493 4.350 -0.003 0.000 0.263 5 E C 0.544 177.163 176.600 0.033 0.000 1.015 5 E CA -0.012 56.405 56.400 0.028 0.000 0.916 5 E CB 0.714 30.421 29.700 0.012 0.000 0.947 5 E HN 0.359 nan 8.360 nan 0.000 0.440 6 R N 0.635 121.158 120.500 0.039 0.000 2.680 6 R HA 0.330 4.668 4.340 -0.003 0.000 0.269 6 R C -0.892 175.439 176.300 0.051 0.000 1.026 6 R CA -0.767 55.358 56.100 0.041 0.000 0.889 6 R CB 0.518 30.845 30.300 0.045 0.000 1.241 6 R HN 0.539 nan 8.270 nan 0.000 0.463 7 T N -1.474 113.111 114.554 0.051 0.000 2.927 7 T HA 0.334 4.683 4.350 -0.003 0.000 0.281 7 T C -0.122 174.641 174.700 0.106 0.000 0.998 7 T CA -0.504 61.638 62.100 0.071 0.000 1.019 7 T CB 0.947 69.846 68.868 0.053 0.000 1.061 7 T HN 0.655 nan 8.240 nan 0.000 0.518 8 H N -0.282 118.797 119.070 0.016 0.000 2.548 8 H HA 0.515 5.069 4.556 -0.003 0.000 0.331 8 H C -0.916 174.423 175.328 0.017 0.000 1.093 8 H CA -0.573 55.485 56.048 0.017 0.000 1.367 8 H CB 0.596 30.368 29.762 0.016 0.000 1.455 8 H HN 0.456 nan 8.280 nan 0.000 0.519 9 V N 8.248 127.903 119.914 -0.432 0.000 2.284 9 V HA 0.249 4.367 4.120 -0.003 0.000 0.274 9 V C -2.091 173.705 176.094 -0.497 0.000 1.023 9 V CA -1.668 60.446 62.300 -0.310 0.000 0.808 9 V CB 0.540 32.265 31.823 -0.162 0.000 1.035 9 V HN 0.845 nan 8.190 nan 0.000 0.445 10 P HA 0.118 nan 4.420 nan 0.000 0.264 10 P C -0.560 176.686 177.300 -0.090 0.000 1.193 10 P CA 0.176 63.163 63.100 -0.187 0.000 0.763 10 P CB 0.662 32.369 31.700 0.012 0.000 0.810 11 V N 4.312 124.203 119.914 -0.039 0.000 2.313 11 V HA 0.090 4.208 4.120 -0.003 0.000 0.278 11 V C 1.014 177.134 176.094 0.043 0.000 1.017 11 V CA -0.110 62.191 62.300 0.002 0.000 0.823 11 V CB 1.094 32.920 31.823 0.006 0.000 1.010 11 V HN 0.492 nan 8.190 nan 0.000 0.443 12 E N 3.971 124.202 120.200 0.051 0.000 2.107 12 E HA 0.079 4.427 4.350 -0.003 0.000 0.191 12 E C 0.051 176.690 176.600 0.065 0.000 0.982 12 E CA 0.937 57.373 56.400 0.059 0.000 0.809 12 E CB 0.159 29.895 29.700 0.059 0.000 0.756 12 E HN 0.576 nan 8.360 nan 0.000 0.459 13 L N 0.883 122.157 121.223 0.084 0.000 2.362 13 L HA 0.568 4.906 4.340 -0.003 0.000 0.271 13 L C -0.600 176.326 176.870 0.094 0.000 1.002 13 L CA -1.083 53.812 54.840 0.090 0.000 0.818 13 L CB 1.979 44.118 42.059 0.132 0.000 1.298 13 L HN -0.042 nan 8.230 nan 0.000 0.420 14 R N 1.852 122.406 120.500 0.091 0.000 2.686 14 R HA 0.928 5.266 4.340 -0.003 0.000 0.283 14 R C -1.302 175.057 176.300 0.099 0.000 0.978 14 R CA -0.766 55.412 56.100 0.130 0.000 0.897 14 R CB 2.042 32.441 30.300 0.165 0.000 1.192 14 R HN 0.581 nan 8.270 nan 0.000 0.457 15 A N 1.442 124.345 122.820 0.138 0.000 2.413 15 A HA 0.926 5.244 4.320 -0.003 0.000 0.307 15 A C -1.184 176.497 177.584 0.161 0.000 1.087 15 A CA -0.670 51.424 52.037 0.094 0.000 0.750 15 A CB 1.965 20.990 19.000 0.042 0.000 1.296 15 A HN 0.936 nan 8.150 nan 0.000 0.423 16 A N 0.347 123.237 122.820 0.115 0.000 2.455 16 A HA 0.912 5.230 4.320 -0.003 0.000 0.300 16 A C -0.076 177.600 177.584 0.152 0.000 1.040 16 A CA 0.083 52.240 52.037 0.200 0.000 0.697 16 A CB 1.514 20.615 19.000 0.168 0.000 1.265 16 A HN 2.248 nan 8.150 nan 0.000 0.407 17 G N -0.587 108.333 108.800 0.199 0.000 2.721 17 G HA2 0.836 4.794 3.960 -0.003 0.000 0.296 17 G HA3 0.836 4.794 3.960 -0.003 0.000 0.296 17 G C -0.947 174.053 174.900 0.165 0.000 1.383 17 G CA 0.098 45.279 45.100 0.134 0.000 0.788 17 G HN 2.074 nan 8.290 nan 0.000 0.500 18 V N -2.904 117.072 119.914 0.102 0.000 3.007 18 V HA 0.804 4.922 4.120 -0.003 0.000 0.311 18 V C -0.841 175.277 176.094 0.040 0.000 1.120 18 V CA -1.031 61.328 62.300 0.098 0.000 0.980 18 V CB 1.685 33.566 31.823 0.097 0.000 1.033 18 V HN 0.695 nan 8.190 nan 0.000 0.429 19 V N 5.125 125.058 119.914 0.032 0.000 2.270 19 V HA 0.312 4.430 4.120 -0.003 0.000 0.263 19 V C -0.031 176.078 176.094 0.025 0.000 1.066 19 V CA -0.342 61.959 62.300 0.001 0.000 0.857 19 V CB 0.926 32.765 31.823 0.026 0.000 1.099 19 V HN 0.780 nan 8.190 nan 0.000 0.476 20 L N 7.270 128.493 121.223 -0.000 0.000 2.260 20 L HA 0.530 4.868 4.340 -0.003 0.000 0.289 20 L C -0.521 176.407 176.870 0.095 0.000 1.057 20 L CA 0.322 55.193 54.840 0.053 0.000 0.811 20 L CB 0.939 43.016 42.059 0.031 0.000 1.184 20 L HN 0.447 nan 8.230 nan 0.000 0.429 21 L N 5.047 126.355 121.223 0.142 0.000 2.331 21 L HA 0.448 4.786 4.340 -0.003 0.000 0.275 21 L C 0.170 177.137 176.870 0.162 0.000 1.022 21 L CA -0.912 54.015 54.840 0.144 0.000 0.812 21 L CB 1.830 43.961 42.059 0.120 0.000 1.257 21 L HN 0.642 nan 8.230 nan 0.000 0.435 22 N N 0.311 119.051 118.700 0.066 0.000 2.566 22 N HA 0.116 4.854 4.740 -0.003 0.000 0.299 22 N C 0.459 175.968 175.510 -0.000 0.000 1.277 22 N CA -0.584 52.427 53.050 -0.065 0.000 0.965 22 N CB 0.365 38.602 38.487 -0.417 0.000 1.142 22 N HN 0.394 nan 8.380 nan 0.000 0.596 23 E N -0.292 119.913 120.200 0.008 0.000 2.265 23 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 23 E C 1.086 177.796 176.600 0.184 0.000 0.996 23 E CA 0.896 57.378 56.400 0.137 0.000 0.832 23 E CB -0.105 29.633 29.700 0.064 0.000 0.756 23 E HN 0.534 nan 8.360 nan 0.000 0.491 24 R N -0.926 119.549 120.500 -0.042 0.000 2.300 24 R HA 0.115 4.453 4.340 -0.003 0.000 0.199 24 R C 1.181 177.178 176.300 -0.504 0.000 0.920 24 R CA 0.555 56.592 56.100 -0.105 0.000 1.046 24 R CB 0.604 30.849 30.300 -0.091 0.000 0.984 24 R HN 0.188 nan 8.270 nan 0.000 0.493 25 G N 1.489 109.763 108.800 -0.876 0.000 2.157 25 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.239 25 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.239 25 G C -0.407 174.292 174.900 -0.336 0.000 0.982 25 G CA -0.147 44.231 45.100 -1.203 0.000 0.650 25 G HN 0.258 nan 8.290 nan 0.000 0.527 26 D N -0.025 120.275 120.400 -0.167 0.000 2.372 26 D HA 0.453 5.091 4.640 -0.003 0.000 0.243 26 D C 0.572 176.921 176.300 0.083 0.000 1.121 26 D CA 0.036 54.051 54.000 0.025 0.000 0.898 26 D CB 1.923 42.760 40.800 0.062 0.000 1.202 26 D HN 0.385 nan 8.370 nan 0.000 0.428 27 I N 1.369 121.901 120.570 -0.064 0.000 2.460 27 I HA 0.193 4.361 4.170 -0.003 0.000 0.298 27 I C -1.011 174.975 176.117 -0.220 0.000 0.989 27 I CA -1.032 60.095 61.300 -0.288 0.000 1.173 27 I CB 1.400 38.786 38.000 -1.023 0.000 1.338 27 I HN 0.098 nan 8.210 nan 0.000 0.456 28 L N 8.440 129.452 121.223 -0.351 0.000 2.278 28 L HA 0.479 4.817 4.340 -0.003 0.000 0.287 28 L C -1.321 175.382 176.870 -0.279 0.000 1.072 28 L CA 0.299 54.774 54.840 -0.607 0.000 0.819 28 L CB 0.409 42.005 42.059 -0.771 0.000 1.176 28 L HN 0.498 nan 8.230 nan 0.000 0.435 29 L N 5.341 126.466 121.223 -0.162 0.000 2.341 29 L HA 0.688 5.026 4.340 -0.003 0.000 0.267 29 L C -0.833 176.142 176.870 0.176 0.000 1.009 29 L CA -1.112 53.763 54.840 0.059 0.000 0.819 29 L CB 2.241 44.394 42.059 0.158 0.000 1.323 29 L HN 0.240 nan 8.230 nan 0.000 0.425 30 V N 1.330 121.268 119.914 0.040 0.000 2.555 30 V HA 0.358 4.476 4.120 -0.003 0.000 0.302 30 V C -0.389 175.384 176.094 -0.534 0.000 1.038 30 V CA -0.568 61.617 62.300 -0.193 0.000 0.887 30 V CB 1.715 33.383 31.823 -0.258 0.000 0.991 30 V HN 0.766 nan 8.190 nan 0.000 0.434 31 Q N 2.891 122.277 119.800 -0.690 0.000 2.282 31 Q HA 0.430 4.768 4.340 -0.003 0.000 0.260 31 Q C -0.371 175.311 176.000 -0.530 0.000 0.964 31 Q CA -0.617 54.539 55.803 -1.078 0.000 0.880 31 Q CB 1.603 29.230 28.738 -1.852 0.000 1.286 31 Q HN 0.795 nan 8.270 nan 0.000 0.445 32 E N 2.206 122.180 120.200 -0.378 0.000 2.408 32 E HA 0.031 4.379 4.350 -0.003 0.000 0.259 32 E C -0.753 175.754 176.600 -0.156 0.000 1.110 32 E CA -0.135 56.185 56.400 -0.134 0.000 0.929 32 E CB 0.672 30.346 29.700 -0.044 0.000 0.971 32 E HN 0.300 nan 8.360 nan 0.000 0.438 33 K N 1.557 121.911 120.400 -0.075 0.000 2.244 33 K HA 0.282 4.600 4.320 -0.003 0.000 0.263 33 K C 0.037 176.606 176.600 -0.052 0.000 1.103 33 K CA 0.351 56.599 56.287 -0.065 0.000 0.966 33 K CB -0.158 32.325 32.500 -0.029 0.000 1.429 33 K HN 0.715 nan 8.250 nan 0.000 0.434 34 G N 2.959 111.720 108.800 -0.064 0.000 2.698 34 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.233 34 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.233 34 G C -0.708 174.172 174.900 -0.033 0.000 1.352 34 G CA -0.393 44.681 45.100 -0.043 0.000 0.879 34 G HN 0.456 nan 8.290 nan 0.000 0.567 40 E N 0.718 120.916 120.200 -0.003 0.000 2.465 40 E HA 0.287 4.635 4.350 -0.003 0.000 0.195 40 E C 0.539 177.140 176.600 0.001 0.000 1.028 40 E CA 0.014 56.413 56.400 -0.002 0.000 0.899 40 E CB 0.313 30.013 29.700 -0.000 0.000 1.032 40 E HN 0.043 nan 8.360 nan 0.000 0.468 41 K N 1.016 121.416 120.400 0.000 0.000 2.130 41 K HA 0.643 4.961 4.320 -0.003 0.000 0.268 41 K C -0.468 176.131 176.600 -0.001 0.000 0.983 41 K CA -0.580 55.709 56.287 0.004 0.000 0.893 41 K CB 1.250 33.752 32.500 0.005 0.000 1.066 41 K HN 0.175 nan 8.250 nan 0.000 0.450 42 A N 2.523 125.348 122.820 0.008 0.000 2.351 42 A HA 0.510 4.828 4.320 -0.003 0.000 0.257 42 A C 0.407 177.967 177.584 -0.040 0.000 1.087 42 A CA 0.005 52.038 52.037 -0.007 0.000 0.798 42 A CB 0.159 19.183 19.000 0.040 0.000 1.033 42 A HN 0.822 nan 8.150 nan 0.000 0.488 43 G N 0.088 108.822 108.800 -0.111 0.000 2.594 43 G HA2 0.444 4.402 3.960 -0.003 0.000 0.243 43 G HA3 0.444 4.402 3.960 -0.003 0.000 0.243 43 G C 0.096 174.864 174.900 -0.218 0.000 1.229 43 G CA -0.583 44.426 45.100 -0.152 0.000 0.843 43 G HN 0.709 nan 8.290 nan 0.000 0.578 44 L N -0.613 120.531 121.223 -0.132 0.000 2.456 44 L HA 0.391 4.729 4.340 -0.003 0.000 0.257 44 L C -0.326 176.433 176.870 -0.185 0.000 1.162 44 L CA -0.607 54.203 54.840 -0.051 0.000 0.808 44 L CB 1.001 43.102 42.059 0.070 0.000 1.136 44 L HN 0.536 nan 8.230 nan 0.000 0.466 45 W N -0.284 121.024 121.300 0.013 0.000 2.551 45 W HA 0.484 5.143 4.660 -0.002 0.000 0.330 45 W C -0.086 176.459 176.519 0.043 0.000 1.063 45 W CA -0.126 57.190 57.345 -0.049 0.000 1.222 45 W CB 1.035 30.477 29.460 -0.030 0.000 1.349 45 W HN 0.490 nan 8.180 nan 0.000 0.536 46 H N -0.208 119.034 119.070 0.288 0.000 2.990 46 H HA 0.634 5.188 4.556 -0.003 0.000 0.343 46 H C -0.382 175.050 175.328 0.175 0.000 1.270 46 H CA -1.608 54.566 56.048 0.210 0.000 1.118 46 H CB 0.413 30.256 29.762 0.134 0.000 1.861 46 H HN 0.447 nan 8.280 nan 0.000 0.544 47 I N -1.741 119.032 120.570 0.339 0.000 2.823 47 I HA 0.446 4.614 4.170 -0.003 0.000 0.290 47 I C -2.411 173.865 176.117 0.264 0.000 1.091 47 I CA -2.354 59.068 61.300 0.204 0.000 1.365 47 I CB 0.570 38.651 38.000 0.135 0.000 1.427 47 I HN 0.306 nan 8.210 nan 0.000 0.583 48 P HA 0.144 nan 4.420 nan 0.000 0.271 48 P C -0.785 176.581 177.300 0.109 0.000 1.226 48 P CA 0.188 63.357 63.100 0.114 0.000 0.765 48 P CB 0.829 32.546 31.700 0.028 0.000 0.835 49 S N 2.215 117.977 115.700 0.103 0.000 2.565 49 S HA 0.793 5.261 4.470 -0.003 0.000 0.274 49 S C -1.071 173.542 174.600 0.022 0.000 1.144 49 S CA -0.248 57.987 58.200 0.059 0.000 0.849 49 S CB 1.038 64.271 63.200 0.055 0.000 1.103 49 S HN 0.534 nan 8.310 nan 0.000 0.455 50 G N 0.878 109.688 108.800 0.017 0.000 2.645 50 G HA2 0.734 4.692 3.960 -0.003 0.000 0.292 50 G HA3 0.734 4.692 3.960 -0.003 0.000 0.292 50 G C -0.624 174.281 174.900 0.009 0.000 1.415 50 G CA -0.069 45.033 45.100 0.003 0.000 0.785 50 G HN 1.287 nan 8.290 nan 0.000 0.483 51 A N -0.581 122.241 122.820 0.003 0.000 2.511 51 A HA 0.515 4.833 4.320 -0.003 0.000 0.242 51 A C 0.340 177.923 177.584 -0.002 0.000 1.069 51 A CA -0.034 52.008 52.037 0.008 0.000 0.763 51 A CB 0.318 19.319 19.000 0.002 0.000 1.001 51 A HN 1.221 nan 8.150 nan 0.000 0.498 52 V N 3.936 123.850 119.914 0.000 0.000 2.432 52 V HA 0.117 4.235 4.120 -0.003 0.000 0.275 52 V C 0.660 176.745 176.094 -0.015 0.000 1.043 52 V CA -0.431 61.856 62.300 -0.021 0.000 0.925 52 V CB 0.888 32.685 31.823 -0.044 0.000 0.985 52 V HN 0.967 nan 8.190 nan 0.000 0.466 53 E N 2.456 122.643 120.200 -0.022 0.000 2.413 53 E HA 0.012 4.360 4.350 -0.003 0.000 0.263 53 E C -0.358 176.235 176.600 -0.011 0.000 1.015 53 E CA -0.181 56.209 56.400 -0.016 0.000 0.916 53 E CB 0.660 30.348 29.700 -0.021 0.000 0.947 53 E HN 0.707 nan 8.360 nan 0.000 0.440 54 D N 0.513 120.911 120.400 -0.003 0.000 2.472 54 D HA 0.067 4.705 4.640 -0.003 0.000 0.248 54 D C 1.000 177.298 176.300 -0.002 0.000 1.174 54 D CA 1.810 55.812 54.000 0.003 0.000 0.883 54 D CB 0.196 41.001 40.800 0.008 0.000 1.149 54 D HN 0.592 nan 8.370 nan 0.000 0.488 55 G N 3.105 111.904 108.800 -0.001 0.000 2.268 55 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.240 55 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.240 55 G C 0.246 175.137 174.900 -0.016 0.000 1.010 55 G CA 0.395 45.492 45.100 -0.005 0.000 0.618 55 G HN 0.730 nan 8.290 nan 0.000 0.516 56 E N 1.050 121.235 120.200 -0.025 0.000 2.349 56 E HA 0.470 4.818 4.350 -0.003 0.000 0.265 56 E C 0.302 176.871 176.600 -0.052 0.000 1.064 56 E CA -0.699 55.678 56.400 -0.038 0.000 0.886 56 E CB 0.652 30.326 29.700 -0.043 0.000 1.036 56 E HN 0.196 nan 8.360 nan 0.000 0.413 57 N N 3.109 121.771 118.700 -0.064 0.000 2.440 57 N HA -0.003 4.735 4.740 -0.003 0.000 0.265 57 N C -1.703 173.734 175.510 -0.122 0.000 1.239 57 N CA -1.296 51.706 53.050 -0.080 0.000 0.909 57 N CB 0.885 39.321 38.487 -0.085 0.000 1.066 57 N HN 0.373 nan 8.380 nan 0.000 0.474 58 P HA -0.151 nan 4.420 nan 0.000 0.218 58 P C 1.198 178.328 177.300 -0.284 0.000 1.148 58 P CA 1.125 64.124 63.100 -0.167 0.000 0.822 58 P CB 0.249 31.776 31.700 -0.288 0.000 0.784 59 Q N -0.253 119.266 119.800 -0.468 0.000 2.079 59 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 59 Q C 1.446 177.064 176.000 -0.636 0.000 0.974 59 Q CA 1.555 56.701 55.803 -1.095 0.000 0.840 59 Q CB -0.377 27.883 28.738 -0.797 0.000 0.898 59 Q HN 0.164 nan 8.270 nan 0.000 0.430 60 D N 0.125 120.313 120.400 -0.352 0.000 2.144 60 D HA -0.117 4.521 4.640 -0.003 0.000 0.200 60 D C 1.694 177.879 176.300 -0.191 0.000 0.978 60 D CA 1.208 55.069 54.000 -0.233 0.000 0.833 60 D CB -0.180 40.529 40.800 -0.153 0.000 0.961 60 D HN 0.388 nan 8.370 nan 0.000 0.470 61 A N 1.209 123.923 122.820 -0.176 0.000 1.902 61 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 61 A C 2.341 179.864 177.584 -0.101 0.000 1.181 61 A CA 2.175 54.144 52.037 -0.114 0.000 0.623 61 A CB -0.674 18.273 19.000 -0.088 0.000 0.818 61 A HN 0.235 nan 8.150 nan 0.000 0.443 62 A N -0.561 122.172 122.820 -0.144 0.000 1.902 62 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 62 A C 2.239 179.773 177.584 -0.084 0.000 1.181 62 A CA 1.877 53.871 52.037 -0.072 0.000 0.623 62 A CB -0.949 18.015 19.000 -0.061 0.000 0.818 62 A HN 0.404 nan 8.150 nan 0.000 0.443 63 V N 0.074 119.897 119.914 -0.152 0.000 2.343 63 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 63 V C 2.659 178.709 176.094 -0.074 0.000 1.051 63 V CA 2.255 64.488 62.300 -0.112 0.000 1.036 63 V CB -0.820 30.918 31.823 -0.141 0.000 0.654 63 V HN 0.678 nan 8.190 nan 0.000 0.451 64 R N -0.021 120.432 120.500 -0.079 0.000 2.070 64 R HA -0.178 4.160 4.340 -0.003 0.000 0.233 64 R C 2.359 178.634 176.300 -0.042 0.000 1.137 64 R CA 1.753 57.819 56.100 -0.057 0.000 0.945 64 R CB -0.242 30.023 30.300 -0.059 0.000 0.845 64 R HN 0.461 nan 8.270 nan 0.000 0.430 65 E N 0.406 120.585 120.200 -0.036 0.000 2.085 65 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 65 E C 1.893 178.484 176.600 -0.015 0.000 0.994 65 E CA 1.339 57.728 56.400 -0.019 0.000 0.801 65 E CB -0.284 29.413 29.700 -0.004 0.000 0.743 65 E HN 0.486 nan 8.360 nan 0.000 0.453 66 A N 0.792 123.603 122.820 -0.015 0.000 1.908 66 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 66 A C 2.591 180.159 177.584 -0.026 0.000 1.181 66 A CA 1.641 53.669 52.037 -0.015 0.000 0.627 66 A CB -1.115 17.879 19.000 -0.011 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.445 67 C N -0.449 118.834 119.300 -0.029 0.000 2.446 67 C HA -0.057 4.401 4.460 -0.003 0.000 0.277 67 C C 2.580 177.546 174.990 -0.040 0.000 1.275 67 C CA 1.366 60.366 59.018 -0.031 0.000 1.727 67 C CB -1.316 26.407 27.740 -0.029 0.000 2.010 67 C HN 0.699 nan 8.230 nan 0.000 0.486 68 E N 0.095 120.273 120.200 -0.038 0.000 2.118 68 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 68 E C 2.080 178.646 176.600 -0.057 0.000 0.992 68 E CA 1.580 57.954 56.400 -0.043 0.000 0.804 68 E CB -0.133 29.547 29.700 -0.034 0.000 0.741 68 E HN 0.738 nan 8.360 nan 0.000 0.458 69 E N -0.727 119.443 120.200 -0.050 0.000 2.190 69 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 69 E C 1.903 178.443 176.600 -0.099 0.000 0.978 69 E CA 1.387 57.750 56.400 -0.063 0.000 0.839 69 E CB 0.321 30.010 29.700 -0.019 0.000 0.787 69 E HN 0.251 nan 8.360 nan 0.000 0.473 70 T N -3.798 110.706 114.554 -0.083 0.000 2.985 70 T HA 0.306 4.654 4.350 -0.003 0.000 0.254 70 T C 1.548 176.203 174.700 -0.074 0.000 1.021 70 T CA 0.460 62.505 62.100 -0.092 0.000 0.957 70 T CB 0.940 69.757 68.868 -0.085 0.000 1.047 70 T HN 0.220 nan 8.240 nan 0.000 0.511 71 G N 1.563 110.325 108.800 -0.064 0.000 2.179 71 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 71 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 71 G C -0.106 174.785 174.900 -0.015 0.000 0.977 71 G CA 0.297 45.370 45.100 -0.045 0.000 0.641 71 G HN 0.646 nan 8.290 nan 0.000 0.533 72 L N 1.110 122.328 121.223 -0.007 0.000 2.295 72 L HA 0.575 4.913 4.340 -0.003 0.000 0.285 72 L C 0.559 177.435 176.870 0.010 0.000 1.035 72 L CA -1.237 53.614 54.840 0.019 0.000 0.806 72 L CB 1.119 43.207 42.059 0.049 0.000 1.214 72 L HN -0.041 nan 8.230 nan 0.000 0.426 73 R N 2.916 123.423 120.500 0.013 0.000 2.298 73 R HA 0.439 4.777 4.340 -0.003 0.000 0.310 73 R C -0.417 175.891 176.300 0.014 0.000 1.068 73 R CA -0.321 55.781 56.100 0.003 0.000 0.957 73 R CB 1.201 31.502 30.300 0.001 0.000 1.003 73 R HN 0.511 nan 8.270 nan 0.000 0.454 74 V N 0.373 120.290 119.914 0.004 0.000 3.001 74 V HA 0.709 4.827 4.120 -0.003 0.000 0.314 74 V C -0.390 175.702 176.094 -0.003 0.000 1.099 74 V CA -1.354 60.954 62.300 0.014 0.000 0.989 74 V CB 2.611 34.447 31.823 0.022 0.000 1.040 74 V HN 0.624 nan 8.190 nan 0.000 0.434 75 R N 2.978 123.485 120.500 0.012 0.000 2.343 75 R HA 0.587 4.925 4.340 -0.003 0.000 0.320 75 R C -2.796 173.511 176.300 0.011 0.000 0.956 75 R CA -1.787 54.313 56.100 0.000 0.000 0.836 75 R CB 1.830 32.139 30.300 0.015 0.000 1.151 75 R HN 0.657 nan 8.270 nan 0.000 0.450 76 P HA -0.005 nan 4.420 nan 0.000 0.276 76 P C -0.009 177.339 177.300 0.080 0.000 1.235 76 P CA -0.037 63.062 63.100 -0.002 0.000 0.772 76 P CB 1.420 32.996 31.700 -0.207 0.000 0.871 77 V N 3.395 123.401 119.914 0.154 0.000 2.690 77 V HA 0.156 4.274 4.120 -0.003 0.000 0.240 77 V C 1.042 177.254 176.094 0.196 0.000 1.078 77 V CA 1.328 63.716 62.300 0.146 0.000 1.102 77 V CB -0.519 31.381 31.823 0.128 0.000 0.800 77 V HN 0.607 nan 8.190 nan 0.000 0.479 78 K N -0.545 120.022 120.400 0.278 0.000 2.572 78 K HA 0.291 4.609 4.320 -0.003 0.000 0.263 78 K C -1.715 175.076 176.600 0.317 0.000 0.932 78 K CA -0.730 55.730 56.287 0.287 0.000 0.838 78 K CB 1.956 34.557 32.500 0.169 0.000 1.366 78 K HN -0.017 nan 8.250 nan 0.000 0.425 79 F N 5.062 125.057 119.950 0.074 0.000 2.495 79 F HA 0.187 4.712 4.527 -0.003 0.000 0.365 79 F C 0.256 175.901 175.800 -0.259 0.000 1.090 79 F CA 0.127 57.875 58.000 -0.419 0.000 1.235 79 F CB 0.509 39.303 39.000 -0.343 0.000 1.119 79 F HN 0.531 nan 8.300 nan 0.000 0.562 80 L N 4.257 124.860 121.223 -1.033 0.000 2.362 80 L HA 0.466 4.805 4.340 -0.003 0.000 0.204 80 L C 1.039 177.446 176.870 -0.771 0.000 1.060 80 L CA 0.459 54.923 54.840 -0.627 0.000 0.827 80 L CB -0.296 41.542 42.059 -0.367 0.000 1.027 80 L HN 0.833 nan 8.230 nan 0.000 0.474 81 G N -0.652 107.217 108.800 -1.551 0.000 2.316 81 G HA2 0.548 4.506 3.960 -0.003 0.000 0.296 81 G HA3 0.548 4.506 3.960 -0.003 0.000 0.296 81 G C -2.208 172.340 174.900 -0.587 0.000 1.399 81 G CA 0.030 44.659 45.100 -0.785 0.000 0.833 81 G HN 0.129 nan 8.290 nan 0.000 0.565 82 A N -0.519 122.291 122.820 -0.017 0.000 2.449 82 A HA 0.980 5.298 4.320 -0.003 0.000 0.302 82 A C -1.031 176.638 177.584 0.141 0.000 1.048 82 A CA -0.578 51.426 52.037 -0.055 0.000 0.708 82 A CB 1.347 20.243 19.000 -0.173 0.000 1.274 82 A HN 2.150 nan 8.150 nan 0.000 0.410 83 Y N -0.300 119.972 120.300 -0.047 0.000 2.581 83 Y HA 0.830 5.378 4.550 -0.003 0.000 0.345 83 Y C -1.348 174.521 175.900 -0.052 0.000 1.036 83 Y CA -1.606 56.487 58.100 -0.011 0.000 1.042 83 Y CB 1.325 39.811 38.460 0.044 0.000 1.289 83 Y HN 0.614 nan 8.280 nan 0.000 0.471 84 L N 2.106 123.372 121.223 0.073 0.000 2.329 84 L HA 0.951 5.289 4.340 -0.003 0.000 0.279 84 L C -0.122 176.740 176.870 -0.014 0.000 1.014 84 L CA -0.203 54.616 54.840 -0.035 0.000 0.814 84 L CB 1.685 43.732 42.059 -0.019 0.000 1.257 84 L HN 1.022 nan 8.230 nan 0.000 0.424 85 G N 3.465 112.196 108.800 -0.115 0.000 2.605 85 G HA2 0.658 4.616 3.960 -0.003 0.000 0.296 85 G HA3 0.658 4.616 3.960 -0.003 0.000 0.296 85 G C -1.713 173.041 174.900 -0.243 0.000 1.304 85 G CA -0.774 44.226 45.100 -0.166 0.000 0.941 85 G HN 0.615 nan 8.290 nan 0.000 0.475 86 R N 0.718 121.064 120.500 -0.258 0.000 2.502 86 R HA 0.484 4.822 4.340 -0.003 0.000 0.300 86 R C -1.085 175.068 176.300 -0.246 0.000 0.984 86 R CA -0.632 55.343 56.100 -0.207 0.000 0.882 86 R CB 1.081 31.339 30.300 -0.070 0.000 1.180 86 R HN 0.336 nan 8.270 nan 0.000 0.444 87 F N 4.577 124.532 119.950 0.008 0.000 2.440 87 F HA 0.274 4.799 4.527 -0.003 0.000 0.323 87 F C -1.047 174.759 175.800 0.010 0.000 1.192 87 F CA -1.810 56.195 58.000 0.009 0.000 1.252 87 F CB 0.357 39.359 39.000 0.003 0.000 1.214 87 F HN 0.519 nan 8.300 nan 0.000 0.578 88 P HA -0.195 nan 4.420 nan 0.000 0.217 88 P C 0.690 178.048 177.300 0.097 0.000 1.148 88 P CA 1.636 64.806 63.100 0.116 0.000 0.828 88 P CB -0.055 31.705 31.700 0.100 0.000 0.783 89 D N -2.176 118.293 120.400 0.115 0.000 2.363 89 D HA 0.060 4.698 4.640 -0.003 0.000 0.226 89 D C 1.440 177.786 176.300 0.078 0.000 1.020 89 D CA 0.776 54.822 54.000 0.077 0.000 0.892 89 D CB -0.901 39.932 40.800 0.054 0.000 0.900 89 D HN 0.257 nan 8.370 nan 0.000 0.531 90 G N -0.699 108.159 108.800 0.096 0.000 2.194 90 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.236 90 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.236 90 G C 0.207 175.161 174.900 0.089 0.000 0.987 90 G CA 0.037 45.181 45.100 0.072 0.000 0.635 90 G HN 0.380 nan 8.290 nan 0.000 0.520 91 V N 2.310 122.314 119.914 0.150 0.000 2.585 91 V HA 0.360 4.478 4.120 -0.003 0.000 0.296 91 V C 1.172 177.373 176.094 0.180 0.000 1.035 91 V CA 0.245 62.653 62.300 0.181 0.000 1.084 91 V CB 1.226 33.192 31.823 0.238 0.000 0.953 91 V HN 0.351 nan 8.190 nan 0.000 0.483 92 L N 6.063 127.343 121.223 0.096 0.000 2.334 92 L HA 0.610 4.948 4.340 -0.003 0.000 0.277 92 L C -0.206 176.694 176.870 0.050 0.000 1.075 92 L CA -0.216 54.640 54.840 0.027 0.000 0.804 92 L CB 1.506 43.562 42.059 -0.004 0.000 1.174 92 L HN 0.569 nan 8.230 nan 0.000 0.438 93 I N 3.550 124.101 120.570 -0.031 0.000 2.499 93 I HA 0.331 4.499 4.170 -0.003 0.000 0.288 93 I C -1.482 174.580 176.117 -0.092 0.000 1.048 93 I CA -0.803 60.493 61.300 -0.006 0.000 1.062 93 I CB 1.987 40.010 38.000 0.037 0.000 1.238 93 I HN 0.395 nan 8.210 nan 0.000 0.426 94 L N 8.311 129.502 121.223 -0.054 0.000 2.265 94 L HA 0.541 4.879 4.340 -0.003 0.000 0.289 94 L C -0.625 176.151 176.870 -0.157 0.000 1.033 94 L CA -0.025 54.730 54.840 -0.142 0.000 0.814 94 L CB 0.844 42.854 42.059 -0.082 0.000 1.203 94 L HN 0.545 nan 8.230 nan 0.000 0.423 95 R N 4.744 125.006 120.500 -0.397 0.000 2.312 95 R HA 0.451 4.789 4.340 -0.003 0.000 0.311 95 R C -0.838 175.257 176.300 -0.341 0.000 1.004 95 R CA -0.531 55.357 56.100 -0.353 0.000 0.902 95 R CB 0.913 30.779 30.300 -0.723 0.000 1.073 95 R HN 0.655 nan 8.270 nan 0.000 0.457 96 H N 1.442 120.439 119.070 -0.122 0.000 2.492 96 H HA 0.423 4.977 4.556 -0.003 0.000 0.345 96 H C -0.656 174.537 175.328 -0.224 0.000 1.136 96 H CA -0.993 54.981 56.048 -0.124 0.000 1.202 96 H CB 2.210 32.046 29.762 0.123 0.000 1.524 96 H HN 0.163 nan 8.280 nan 0.000 0.506 97 V N 3.220 122.817 119.914 -0.528 0.000 2.638 97 V HA 0.186 4.304 4.120 -0.003 0.000 0.306 97 V C -0.717 174.970 176.094 -0.679 0.000 1.052 97 V CA -0.854 61.121 62.300 -0.541 0.000 0.885 97 V CB 2.411 33.628 31.823 -1.009 0.000 0.999 97 V HN 0.712 nan 8.190 nan 0.000 0.424 98 W N 3.794 124.980 121.300 -0.189 0.000 2.761 98 W HA 0.586 5.244 4.660 -0.004 0.000 0.340 98 W C -0.593 175.886 176.519 -0.067 0.000 1.072 98 W CA -0.924 56.367 57.345 -0.090 0.000 1.215 98 W CB 2.265 31.739 29.460 0.024 0.000 1.420 98 W HN 0.456 nan 8.180 nan 0.000 0.519 99 L N 2.929 124.266 121.223 0.190 0.000 2.331 99 L HA 0.608 4.946 4.340 -0.003 0.000 0.278 99 L C -0.266 176.715 176.870 0.184 0.000 1.106 99 L CA 0.375 55.304 54.840 0.149 0.000 0.824 99 L CB 0.309 42.445 42.059 0.128 0.000 1.142 99 L HN 0.357 nan 8.230 nan 0.000 0.443 100 A N 4.485 127.390 122.820 0.143 0.000 2.527 100 A HA 0.849 5.167 4.320 -0.003 0.000 0.293 100 A C -1.132 176.520 177.584 0.113 0.000 1.117 100 A CA -0.677 51.432 52.037 0.120 0.000 0.723 100 A CB 1.222 20.280 19.000 0.096 0.000 1.313 100 A HN 0.740 nan 8.150 nan 0.000 0.411 101 E N 1.054 121.312 120.200 0.097 0.000 2.293 101 E HA 0.493 4.841 4.350 -0.003 0.000 0.270 101 E C -2.815 173.836 176.600 0.086 0.000 0.879 101 E CA -1.928 54.533 56.400 0.101 0.000 0.756 101 E CB 2.929 32.683 29.700 0.091 0.000 1.208 101 E HN 0.499 nan 8.360 nan 0.000 0.428 102 P HA 0.086 nan 4.420 nan 0.000 0.278 102 P C -0.740 176.596 177.300 0.059 0.000 1.238 102 P CA -0.267 62.887 63.100 0.090 0.000 0.794 102 P CB 0.965 32.748 31.700 0.138 0.000 0.955 103 E N 3.277 123.503 120.200 0.044 0.000 2.390 103 E HA 0.157 4.505 4.350 -0.003 0.000 0.261 103 E C -1.687 174.931 176.600 0.030 0.000 1.076 103 E CA -1.513 54.905 56.400 0.030 0.000 0.905 103 E CB -0.213 29.499 29.700 0.020 0.000 0.984 103 E HN 0.450 nan 8.360 nan 0.000 0.427 104 P HA -0.020 nan 4.420 nan 0.000 0.272 104 P C 0.291 177.600 177.300 0.015 0.000 1.240 104 P CA 0.073 63.183 63.100 0.016 0.000 0.791 104 P CB 0.407 32.114 31.700 0.012 0.000 0.978 105 G N 0.100 108.907 108.800 0.011 0.000 2.273 105 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.280 105 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.280 105 G C -0.115 174.795 174.900 0.017 0.000 1.047 105 G CA 0.017 45.123 45.100 0.011 0.000 0.869 105 G HN 0.671 nan 8.290 nan 0.000 0.502 106 Q N -0.816 118.998 119.800 0.024 0.000 2.351 106 Q HA 0.689 5.027 4.340 -0.003 0.000 0.273 106 Q C -0.506 175.520 176.000 0.044 0.000 1.077 106 Q CA -0.637 55.187 55.803 0.034 0.000 0.843 106 Q CB 1.961 30.725 28.738 0.044 0.000 1.367 106 Q HN 0.210 nan 8.270 nan 0.000 0.449 107 T N 1.544 116.126 114.554 0.047 0.000 2.792 107 T HA 0.296 4.644 4.350 -0.003 0.000 0.280 107 T C -0.776 173.966 174.700 0.070 0.000 0.990 107 T CA -0.645 61.489 62.100 0.057 0.000 0.960 107 T CB 0.773 69.667 68.868 0.044 0.000 0.939 107 T HN 0.320 nan 8.240 nan 0.000 0.439 108 L N 3.606 124.892 121.223 0.105 0.000 2.534 108 L HA 0.490 4.828 4.340 -0.003 0.000 0.271 108 L C 0.087 176.989 176.870 0.052 0.000 1.178 108 L CA 0.418 55.317 54.840 0.099 0.000 0.907 108 L CB -0.261 41.895 42.059 0.162 0.000 1.164 108 L HN 0.818 nan 8.230 nan 0.000 0.482 109 A N 6.716 129.534 122.820 -0.003 0.000 3.127 109 A HA 0.605 4.923 4.320 -0.003 0.000 0.319 109 A C -2.540 174.938 177.584 -0.178 0.000 1.104 109 A CA -1.083 50.924 52.037 -0.049 0.000 0.802 109 A CB -0.179 18.804 19.000 -0.029 0.000 1.193 109 A HN 0.609 nan 8.150 nan 0.000 0.479 110 P HA 0.249 nan 4.420 nan 0.000 0.266 110 P C 0.116 176.922 177.300 -0.824 0.000 1.193 110 P CA 0.283 63.099 63.100 -0.473 0.000 0.770 110 P CB 0.759 32.213 31.700 -0.409 0.000 0.836 111 A N 3.257 125.756 122.820 -0.535 0.000 2.279 111 A HA 0.436 4.754 4.320 -0.003 0.000 0.306 111 A C -0.695 176.655 177.584 -0.389 0.000 1.300 111 A CA -0.365 51.420 52.037 -0.419 0.000 0.925 111 A CB -0.761 18.126 19.000 -0.187 0.000 1.152 111 A HN 0.332 nan 8.150 nan 0.000 0.544 112 F N 2.673 122.618 119.950 -0.009 0.000 2.413 112 F HA 0.470 4.994 4.527 -0.003 0.000 0.359 112 F C 1.260 177.052 175.800 -0.014 0.000 1.122 112 F CA 0.090 58.081 58.000 -0.016 0.000 1.160 112 F CB 0.996 39.988 39.000 -0.013 0.000 1.146 112 F HN 0.636 nan 8.300 nan 0.000 0.514 113 T N -1.995 112.640 114.554 0.135 0.000 2.742 113 T HA 0.342 4.690 4.350 -0.003 0.000 0.282 113 T C 0.330 175.063 174.700 0.055 0.000 1.025 113 T CA -0.754 61.389 62.100 0.071 0.000 1.020 113 T CB 1.250 70.137 68.868 0.032 0.000 1.317 113 T HN 0.242 nan 8.240 nan 0.000 0.538 114 D N 0.035 120.453 120.400 0.030 0.000 2.378 114 D HA 0.060 4.698 4.640 -0.003 0.000 0.222 114 D C 1.490 177.799 176.300 0.013 0.000 0.980 114 D CA 0.587 54.597 54.000 0.017 0.000 0.907 114 D CB 0.212 41.017 40.800 0.008 0.000 0.899 114 D HN 0.463 nan 8.370 nan 0.000 0.527 115 E N -0.500 119.713 120.200 0.020 0.000 2.413 115 E HA 0.211 4.559 4.350 -0.003 0.000 0.203 115 E C 0.321 176.941 176.600 0.034 0.000 0.957 115 E CA 0.148 56.562 56.400 0.023 0.000 0.950 115 E CB 1.422 31.135 29.700 0.021 0.000 0.957 115 E HN 0.292 nan 8.360 nan 0.000 0.497 116 I N 0.606 121.196 120.570 0.035 0.000 2.418 116 I HA 0.261 4.429 4.170 -0.003 0.000 0.287 116 I C 0.792 176.949 176.117 0.067 0.000 1.008 116 I CA -0.456 60.860 61.300 0.026 0.000 1.104 116 I CB 2.004 40.014 38.000 0.018 0.000 1.264 116 I HN -0.156 nan 8.210 nan 0.000 0.438 117 A N 5.465 128.284 122.820 -0.002 0.000 1.935 117 A HA 0.138 4.456 4.320 -0.003 0.000 0.214 117 A C 0.614 178.303 177.584 0.174 0.000 1.178 117 A CA 1.091 53.140 52.037 0.020 0.000 0.640 117 A CB 0.106 19.036 19.000 -0.117 0.000 0.825 117 A HN 0.861 nan 8.150 nan 0.000 0.447 118 E N -3.545 116.718 120.200 0.104 0.000 2.310 118 E HA 0.574 4.922 4.350 -0.003 0.000 0.264 118 E C -1.111 175.528 176.600 0.066 0.000 1.309 118 E CA -0.585 55.959 56.400 0.241 0.000 0.900 118 E CB 0.249 30.122 29.700 0.288 0.000 1.496 118 E HN 0.825 nan 8.360 nan 0.000 0.433 119 A N 0.281 123.181 122.820 0.133 0.000 2.549 119 A HA 0.859 5.177 4.320 -0.003 0.000 0.297 119 A C -1.122 176.551 177.584 0.148 0.000 1.061 119 A CA 0.026 52.136 52.037 0.121 0.000 0.690 119 A CB 1.931 20.920 19.000 -0.019 0.000 1.287 119 A HN 1.084 nan 8.150 nan 0.000 0.402 120 S N -0.329 115.439 115.700 0.113 0.000 2.595 120 S HA 0.693 5.161 4.470 -0.003 0.000 0.270 120 S C -1.195 173.324 174.600 -0.136 0.000 1.145 120 S CA -0.758 57.460 58.200 0.030 0.000 0.825 120 S CB 0.390 63.672 63.200 0.137 0.000 1.107 120 S HN 0.624 nan 8.310 nan 0.000 0.461 121 F N 1.082 121.027 119.950 -0.008 0.000 2.396 121 F HA 0.607 5.132 4.527 -0.003 0.000 0.343 121 F C 0.138 175.889 175.800 -0.083 0.000 1.104 121 F CA -0.229 57.741 58.000 -0.050 0.000 1.161 121 F CB 1.237 40.215 39.000 -0.037 0.000 1.146 121 F HN 0.355 nan 8.300 nan 0.000 0.522 122 V N 2.846 122.795 119.914 0.058 0.000 2.656 122 V HA 0.366 4.484 4.120 -0.003 0.000 0.307 122 V C -0.273 175.863 176.094 0.069 0.000 1.051 122 V CA -1.085 61.213 62.300 -0.003 0.000 0.893 122 V CB 1.913 33.670 31.823 -0.111 0.000 0.999 122 V HN 0.839 nan 8.190 nan 0.000 0.426 123 S N 5.117 120.858 115.700 0.068 0.000 2.600 123 S HA 0.223 4.691 4.470 -0.003 0.000 0.265 123 S C 1.308 176.009 174.600 0.167 0.000 1.325 123 S CA -0.192 58.059 58.200 0.084 0.000 1.002 123 S CB 0.643 63.869 63.200 0.043 0.000 0.921 123 S HN 0.800 nan 8.310 nan 0.000 0.554 124 R N 1.100 121.684 120.500 0.141 0.000 2.083 124 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 124 R C 1.561 177.953 176.300 0.154 0.000 1.137 124 R CA 1.749 57.934 56.100 0.141 0.000 0.951 124 R CB -0.944 29.332 30.300 -0.040 0.000 0.851 124 R HN 0.663 nan 8.270 nan 0.000 0.434 125 E N 1.275 121.527 120.200 0.087 0.000 2.051 125 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 125 E C 1.735 178.384 176.600 0.081 0.000 0.991 125 E CA 1.603 58.045 56.400 0.069 0.000 0.799 125 E CB -0.223 29.499 29.700 0.037 0.000 0.748 125 E HN 0.360 nan 8.360 nan 0.000 0.449 126 D N -0.591 119.855 120.400 0.077 0.000 2.224 126 D HA -0.099 4.539 4.640 -0.003 0.000 0.205 126 D C 1.626 177.953 176.300 0.046 0.000 0.965 126 D CA 0.410 54.431 54.000 0.035 0.000 0.852 126 D CB -0.160 40.637 40.800 -0.004 0.000 0.947 126 D HN 0.136 nan 8.370 nan 0.000 0.494 127 F N 1.977 121.940 119.950 0.021 0.000 2.146 127 F HA -0.110 4.415 4.527 -0.003 0.000 0.298 127 F C 2.230 178.090 175.800 0.101 0.000 1.096 127 F CA 1.339 59.376 58.000 0.062 0.000 1.275 127 F CB -0.067 39.064 39.000 0.218 0.000 1.008 127 F HN -0.081 nan 8.300 nan 0.000 0.480 128 A N 0.121 123.072 122.820 0.219 0.000 1.940 128 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 128 A C 2.175 179.785 177.584 0.043 0.000 1.176 128 A CA 1.725 53.845 52.037 0.138 0.000 0.631 128 A CB -0.725 18.349 19.000 0.124 0.000 0.814 128 A HN 0.519 nan 8.150 nan 0.000 0.446 129 Q N -0.394 119.409 119.800 0.005 0.000 2.046 129 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 129 Q C 2.241 178.201 176.000 -0.068 0.000 0.975 129 Q CA 1.251 57.042 55.803 -0.020 0.000 0.836 129 Q CB -0.445 28.281 28.738 -0.020 0.000 0.896 129 Q HN 0.722 nan 8.270 nan 0.000 0.428 130 L N -0.405 120.733 121.223 -0.142 0.000 2.042 130 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 130 L C 2.456 179.214 176.870 -0.187 0.000 1.076 130 L CA 1.460 56.185 54.840 -0.190 0.000 0.749 130 L CB -0.611 41.252 42.059 -0.326 0.000 0.893 130 L HN 0.190 nan 8.230 nan 0.000 0.432 131 Y N 0.531 120.601 120.300 -0.383 0.000 2.145 131 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 131 Y C 2.496 178.326 175.900 -0.117 0.000 1.145 131 Y CA 1.334 59.267 58.100 -0.278 0.000 1.148 131 Y CB -0.325 37.959 38.460 -0.293 0.000 0.981 131 Y HN 0.105 nan 8.280 nan 0.000 0.507 132 A N 0.280 123.070 122.820 -0.049 0.000 1.972 132 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 132 A C 2.246 179.756 177.584 -0.124 0.000 1.169 132 A CA 1.677 53.668 52.037 -0.076 0.000 0.635 132 A CB -1.367 17.636 19.000 0.006 0.000 0.810 132 A HN 0.565 nan 8.150 nan 0.000 0.446 133 A N -1.544 121.213 122.820 -0.105 0.000 2.235 133 A HA 0.399 4.717 4.320 -0.003 0.000 0.208 133 A C 1.718 179.247 177.584 -0.091 0.000 1.172 133 A CA 1.147 53.137 52.037 -0.077 0.000 0.786 133 A CB -1.096 17.877 19.000 -0.046 0.000 0.804 133 A HN 1.929 nan 8.150 nan 0.000 0.479 134 G N -0.922 107.779 108.800 -0.164 0.000 2.198 134 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.257 134 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.257 134 G C 0.394 175.259 174.900 -0.059 0.000 1.042 134 G CA 0.473 45.483 45.100 -0.149 0.000 0.791 134 G HN 0.441 nan 8.290 nan 0.000 0.502 135 Q N -0.814 118.965 119.800 -0.035 0.000 2.282 135 Q HA 0.274 4.612 4.340 -0.003 0.000 0.206 135 Q C 0.988 177.083 176.000 0.159 0.000 0.878 135 Q CA 0.189 56.044 55.803 0.086 0.000 0.944 135 Q CB 0.780 29.598 28.738 0.134 0.000 1.100 135 Q HN 0.606 nan 8.270 nan 0.000 0.509 136 I N 1.561 122.180 120.570 0.081 0.000 2.307 136 I HA 0.176 4.344 4.170 -0.003 0.000 0.289 136 I C 1.462 177.686 176.117 0.179 0.000 1.021 136 I CA -0.273 61.133 61.300 0.176 0.000 1.224 136 I CB 1.521 39.641 38.000 0.200 0.000 1.376 136 I HN -0.030 nan 8.210 nan 0.000 0.470 137 R N 6.437 127.060 120.500 0.206 0.000 2.112 137 R HA -0.042 4.296 4.340 -0.003 0.000 0.242 137 R C 0.371 176.759 176.300 0.146 0.000 1.137 137 R CA 1.978 58.178 56.100 0.166 0.000 0.944 137 R CB 0.024 30.439 30.300 0.192 0.000 0.857 137 R HN 0.565 nan 8.270 nan 0.000 0.435 138 M N 0.813 120.512 119.600 0.165 0.000 2.167 138 M HA 0.171 4.649 4.480 -0.003 0.000 0.333 138 M C -0.059 176.298 176.300 0.096 0.000 1.030 138 M CA -0.762 54.575 55.300 0.061 0.000 0.963 138 M CB 1.655 34.294 32.600 0.066 0.000 1.589 138 M HN 0.184 nan 8.290 nan 0.000 0.431 139 Y N 1.033 121.438 120.300 0.175 0.000 2.384 139 Y HA -0.176 4.372 4.550 -0.004 0.000 0.289 139 Y C 1.549 177.523 175.900 0.124 0.000 1.152 139 Y CA 1.154 59.412 58.100 0.263 0.000 1.258 139 Y CB -0.791 37.806 38.460 0.228 0.000 0.979 139 Y HN 0.565 nan 8.280 nan 0.000 0.549 140 Q N 0.692 120.285 119.800 -0.345 0.000 2.234 140 Q HA -0.127 4.211 4.340 -0.003 0.000 0.206 140 Q C 2.123 178.141 176.000 0.030 0.000 0.980 140 Q CA 2.261 57.870 55.803 -0.323 0.000 0.869 140 Q CB -0.637 27.668 28.738 -0.721 0.000 0.912 140 Q HN 0.592 nan 8.270 nan 0.000 0.436 141 T N 0.317 114.993 114.554 0.203 0.000 2.720 141 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 141 T C 1.625 176.501 174.700 0.293 0.000 1.037 141 T CA 1.591 63.882 62.100 0.318 0.000 1.144 141 T CB -0.151 68.954 68.868 0.395 0.000 0.864 141 T HN 0.322 nan 8.240 nan 0.000 0.444 142 K N 0.648 121.243 120.400 0.324 0.000 2.057 142 K HA 0.016 4.334 4.320 -0.003 0.000 0.206 142 K C 2.236 178.832 176.600 -0.006 0.000 1.050 142 K CA 0.929 57.336 56.287 0.199 0.000 0.935 142 K CB -0.257 32.166 32.500 -0.127 0.000 0.715 142 K HN 0.283 nan 8.250 nan 0.000 0.439 143 L N -0.012 121.157 121.223 -0.089 0.000 2.017 143 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 143 L C 2.265 178.983 176.870 -0.253 0.000 1.073 143 L CA 1.247 55.938 54.840 -0.248 0.000 0.745 143 L CB -0.438 41.362 42.059 -0.433 0.000 0.894 143 L HN 0.146 nan 8.230 nan 0.000 0.432 144 F N -1.634 118.305 119.950 -0.020 0.000 2.259 144 F HA -0.201 4.324 4.527 -0.004 0.000 0.298 144 F C 2.413 178.230 175.800 0.028 0.000 1.088 144 F CA 0.738 58.725 58.000 -0.023 0.000 1.358 144 F CB -0.751 38.230 39.000 -0.031 0.000 1.040 144 F HN 0.040 nan 8.300 nan 0.000 0.505 145 Y N 0.977 121.270 120.300 -0.012 0.000 2.200 145 Y HA -0.097 4.452 4.550 -0.002 0.000 0.290 145 Y C 2.303 178.129 175.900 -0.124 0.000 1.137 145 Y CA 0.792 58.798 58.100 -0.157 0.000 1.163 145 Y CB -0.981 37.194 38.460 -0.475 0.000 0.988 145 Y HN -0.012 nan 8.280 nan 0.000 0.518 146 A N 0.234 123.007 122.820 -0.078 0.000 1.902 146 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 146 A C 2.031 179.581 177.584 -0.056 0.000 1.181 146 A CA 1.905 53.849 52.037 -0.155 0.000 0.623 146 A CB -0.777 18.136 19.000 -0.146 0.000 0.818 146 A HN 0.487 nan 8.150 nan 0.000 0.443 147 D N 0.257 120.658 120.400 0.000 0.000 2.097 147 D HA -0.095 4.543 4.640 -0.003 0.000 0.195 147 D C 2.261 178.605 176.300 0.072 0.000 0.989 147 D CA 1.616 55.638 54.000 0.036 0.000 0.827 147 D CB -0.558 40.293 40.800 0.084 0.000 0.966 147 D HN 0.429 nan 8.370 nan 0.000 0.456 148 A N 0.967 123.860 122.820 0.121 0.000 1.908 148 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 148 A C 2.461 180.147 177.584 0.170 0.000 1.181 148 A CA 0.995 53.124 52.037 0.153 0.000 0.627 148 A CB -0.860 18.260 19.000 0.200 0.000 0.818 148 A HN 0.192 nan 8.150 nan 0.000 0.445 149 L N -1.092 120.206 121.223 0.125 0.000 2.042 149 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 149 L C 2.916 179.859 176.870 0.121 0.000 1.076 149 L CA 1.591 56.518 54.840 0.145 0.000 0.749 149 L CB -0.494 41.527 42.059 -0.063 0.000 0.893 149 L HN 0.367 nan 8.230 nan 0.000 0.432 150 R N -0.383 120.145 120.500 0.047 0.000 2.081 150 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 150 R C 2.232 178.547 176.300 0.025 0.000 1.131 150 R CA 1.055 57.168 56.100 0.022 0.000 0.960 150 R CB -0.274 30.027 30.300 0.002 0.000 0.856 150 R HN 0.361 nan 8.270 nan 0.000 0.436 151 E N 0.750 120.978 120.200 0.047 0.000 2.085 151 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 151 E C 1.702 178.314 176.600 0.021 0.000 0.994 151 E CA 1.112 57.537 56.400 0.042 0.000 0.801 151 E CB 0.066 29.807 29.700 0.067 0.000 0.743 151 E HN 0.174 nan 8.360 nan 0.000 0.453 152 K N -0.773 119.651 120.400 0.040 0.000 2.418 152 K HA 0.053 4.371 4.320 -0.003 0.000 0.195 152 K C 1.228 177.663 176.600 -0.275 0.000 1.035 152 K CA 0.736 56.980 56.287 -0.072 0.000 1.003 152 K CB 0.481 33.024 32.500 0.072 0.000 0.793 152 K HN 0.272 nan 8.250 nan 0.000 0.494 153 G N 1.451 110.161 108.800 -0.151 0.000 2.132 153 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.234 153 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.234 153 G C -0.059 174.732 174.900 -0.183 0.000 0.989 153 G CA -0.281 44.717 45.100 -0.170 0.000 0.676 153 G HN 0.143 nan 8.290 nan 0.000 0.522 154 F N 0.868 120.808 119.950 -0.017 0.000 2.378 154 F HA 0.544 5.070 4.527 -0.002 0.000 0.319 154 F C -1.117 174.654 175.800 -0.047 0.000 1.155 154 F CA -2.122 55.862 58.000 -0.026 0.000 1.157 154 F CB 0.271 39.258 39.000 -0.021 0.000 1.252 154 F HN -0.129 nan 8.300 nan 0.000 0.550 155 P HA 0.210 nan 4.420 nan 0.000 0.269 155 P C -1.039 176.260 177.300 -0.001 0.000 1.215 155 P CA -0.245 62.891 63.100 0.059 0.000 0.780 155 P CB 0.479 32.208 31.700 0.048 0.000 0.898 156 A N 2.480 125.277 122.820 -0.039 0.000 2.313 156 A HA 0.330 4.648 4.320 -0.003 0.000 0.261 156 A C 0.083 177.591 177.584 -0.126 0.000 1.090 156 A CA -0.543 51.436 52.037 -0.096 0.000 0.807 156 A CB -0.303 18.651 19.000 -0.076 0.000 1.055 156 A HN 0.533 nan 8.150 nan 0.000 0.492 157 L N 1.265 122.376 121.223 -0.187 0.000 2.506 157 L HA 0.111 4.449 4.340 -0.003 0.000 0.281 157 L C -1.418 175.412 176.870 -0.067 0.000 1.228 157 L CA -1.123 53.625 54.840 -0.152 0.000 0.850 157 L CB -0.420 41.542 42.059 -0.163 0.000 1.110 157 L HN 0.589 nan 8.230 nan 0.000 0.496 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 158 P CB 0.000 31.709 31.700 0.015 0.000 0.726