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 2xzm_1_2 DATA FIRST_RESID 2 DATA SEQUENCE GISRDSKHKR RATGGRMPVH RKKRAFEKGR PISMTKLTTQ STTITEKRRI DATA SEQUENCE RPVRVRGGHL KFRALRLCEG NFSWGSENIT RKTKILDVKY NATNNELVRT DATA SEQUENCE KTLVKNSIVE IDSTPFREWY KLHYGIDLGL KKDRTVLGNK EKSRHVQKRV DATA SEQUENCE KRTKAQALEK NIEEQFVSQR ILACITSRPG QSGRADGYIL EGKELEFYIR DATA SEQUENCE KLQSKKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.853 174.900 -0.078 0.000 0.946 2 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 3 I N 2.981 123.511 120.570 -0.068 0.000 2.573 3 I HA 0.144 4.314 4.170 -0.000 0.000 0.295 3 I C 1.278 177.341 176.117 -0.090 0.000 1.141 3 I CA -0.018 61.237 61.300 -0.075 0.000 1.364 3 I CB -0.060 37.907 38.000 -0.054 0.000 1.447 3 I HN 0.381 nan 8.210 nan 0.000 0.571 4 S N 6.744 122.368 115.700 -0.126 0.000 2.686 4 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 4 S C 0.694 175.214 174.600 -0.133 0.000 1.194 4 S CA -0.821 57.297 58.200 -0.136 0.000 0.990 4 S CB 1.367 64.466 63.200 -0.168 0.000 1.029 4 S HN 0.828 nan 8.310 nan 0.000 0.560 5 R N -0.504 119.941 120.500 -0.093 0.000 2.563 5 R HA 0.207 4.547 4.340 -0.000 0.000 0.443 5 R C -1.043 175.275 176.300 0.030 0.000 0.956 5 R CA -0.557 55.528 56.100 -0.025 0.000 1.141 5 R CB -0.618 29.687 30.300 0.007 0.000 1.553 5 R HN 0.712 nan 8.270 nan 0.000 0.577 6 D N 1.781 122.175 120.400 -0.011 0.000 2.488 6 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 6 D C 0.709 177.111 176.300 0.171 0.000 1.138 6 D CA 0.227 54.257 54.000 0.050 0.000 0.873 6 D CB 1.442 42.242 40.800 0.001 0.000 1.183 6 D HN 0.221 nan 8.370 nan 0.000 0.458 7 S N 1.223 117.005 115.700 0.137 0.000 2.701 7 S HA -0.044 4.426 4.470 -0.000 0.000 0.220 7 S C 1.156 175.814 174.600 0.096 0.000 0.954 7 S CA -0.278 57.992 58.200 0.118 0.000 0.936 7 S CB -0.033 63.204 63.200 0.062 0.000 0.777 7 S HN 0.380 nan 8.310 nan 0.000 0.518 8 K N 2.035 122.521 120.400 0.144 0.000 2.103 8 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 8 K C 1.598 178.256 176.600 0.096 0.000 1.052 8 K CA 1.214 57.558 56.287 0.094 0.000 0.945 8 K CB -0.624 31.919 32.500 0.072 0.000 0.722 8 K HN 0.817 nan 8.250 nan 0.000 0.443 9 H N 0.803 119.862 119.070 -0.019 0.000 2.606 9 H HA 0.152 4.708 4.556 -0.000 0.000 0.283 9 H C 0.162 175.481 175.328 -0.015 0.000 1.084 9 H CA 0.226 56.260 56.048 -0.022 0.000 1.191 9 H CB -0.126 29.622 29.762 -0.024 0.000 1.289 9 H HN -0.156 nan 8.280 nan 0.000 0.628 10 K N 1.194 121.454 120.400 -0.233 0.000 2.583 10 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 10 K C 0.149 176.685 176.600 -0.106 0.000 1.038 10 K CA -0.931 55.213 56.287 -0.238 0.000 1.031 10 K CB 1.310 33.688 32.500 -0.203 0.000 1.399 10 K HN 0.220 nan 8.250 nan 0.000 0.531 11 R N 1.148 121.598 120.500 -0.084 0.000 2.483 11 R HA 0.285 4.625 4.340 -0.000 0.000 0.303 11 R C -0.450 175.829 176.300 -0.035 0.000 0.987 11 R CA -0.886 55.185 56.100 -0.048 0.000 0.881 11 R CB 1.941 32.215 30.300 -0.043 0.000 1.177 11 R HN 0.375 nan 8.270 nan 0.000 0.451 12 R N 1.945 122.432 120.500 -0.022 0.000 2.697 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.265 12 R C 1.200 177.492 176.300 -0.012 0.000 1.009 12 R CA 1.276 57.369 56.100 -0.013 0.000 1.099 12 R CB 0.343 30.641 30.300 -0.003 0.000 0.965 12 R HN 0.840 nan 8.270 nan 0.000 0.428 13 A N 2.670 125.484 122.820 -0.009 0.000 1.792 13 A HA -0.344 3.976 4.320 -0.000 0.000 0.277 13 A C 1.487 179.066 177.584 -0.009 0.000 2.778 13 A CA 2.761 54.794 52.037 -0.008 0.000 0.839 13 A CB -1.825 17.172 19.000 -0.004 0.000 0.828 13 A HN 0.820 nan 8.150 nan 0.000 0.533 14 T N 0.109 114.659 114.554 -0.006 0.000 3.609 14 T HA 0.381 4.731 4.350 -0.000 0.000 0.245 14 T C 1.383 176.078 174.700 -0.009 0.000 0.980 14 T CA 1.007 63.103 62.100 -0.006 0.000 0.940 14 T CB -1.121 67.745 68.868 -0.003 0.000 1.105 14 T HN 1.631 nan 8.240 nan 0.000 0.627 15 G N 1.574 110.366 108.800 -0.013 0.000 2.362 15 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.308 15 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.308 15 G C 0.605 175.496 174.900 -0.015 0.000 0.986 15 G CA 0.242 45.333 45.100 -0.016 0.000 0.739 15 G HN 0.862 nan 8.290 nan 0.000 0.517 16 G N -0.865 107.929 108.800 -0.011 0.000 2.403 16 G HA2 0.471 4.431 3.960 -0.000 0.000 0.259 16 G HA3 0.471 4.431 3.960 -0.000 0.000 0.259 16 G C 0.482 175.374 174.900 -0.013 0.000 1.244 16 G CA -0.215 44.879 45.100 -0.010 0.000 0.849 16 G HN 0.512 nan 8.290 nan 0.000 0.532 17 R N 1.563 122.055 120.500 -0.013 0.000 2.817 17 R HA 0.106 4.446 4.340 -0.000 0.000 0.264 17 R C -0.210 176.081 176.300 -0.015 0.000 1.009 17 R CA 0.307 56.397 56.100 -0.017 0.000 1.133 17 R CB 0.288 30.579 30.300 -0.015 0.000 1.013 17 R HN 0.481 nan 8.270 nan 0.000 0.453 18 M N 4.678 124.267 119.600 -0.019 0.000 2.326 18 M HA 0.372 4.852 4.480 -0.000 0.000 0.306 18 M C -2.081 174.197 176.300 -0.037 0.000 1.054 18 M CA -2.099 53.191 55.300 -0.017 0.000 0.922 18 M CB 2.088 34.683 32.600 -0.009 0.000 1.632 18 M HN 0.570 nan 8.290 nan 0.000 0.436 19 P HA 0.191 nan 4.420 nan 0.000 0.269 19 P C -1.373 175.761 177.300 -0.277 0.000 1.211 19 P CA -0.248 62.773 63.100 -0.132 0.000 0.781 19 P CB 0.731 32.380 31.700 -0.084 0.000 0.877 20 V N 1.468 121.118 119.914 -0.439 0.000 2.891 20 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 20 V C 0.567 176.290 176.094 -0.619 0.000 1.171 20 V CA -0.486 61.487 62.300 -0.544 0.000 0.943 20 V CB 1.752 33.450 31.823 -0.208 0.000 1.037 20 V HN 0.838 nan 8.190 nan 0.000 0.427 21 H N 2.357 121.433 119.070 0.011 0.000 3.622 21 H HA 0.221 4.777 4.556 -0.000 0.000 0.259 21 H C 0.637 175.969 175.328 0.008 0.000 1.145 21 H CA -0.562 55.491 56.048 0.009 0.000 1.178 21 H CB 1.207 30.976 29.762 0.012 0.000 1.542 21 H HN 0.631 nan 8.280 nan 0.000 0.586 22 R N 1.979 122.577 120.500 0.163 0.000 2.294 22 R HA 0.391 4.731 4.340 -0.000 0.000 0.319 22 R C -0.478 175.836 176.300 0.024 0.000 0.984 22 R CA -0.726 55.438 56.100 0.106 0.000 0.861 22 R CB 2.080 32.459 30.300 0.132 0.000 1.104 22 R HN -0.097 nan 8.270 nan 0.000 0.451 23 K N 2.604 123.009 120.400 0.008 0.000 2.230 23 K HA 0.041 4.361 4.320 -0.000 0.000 0.253 23 K C -0.427 176.141 176.600 -0.054 0.000 1.008 23 K CA -0.218 56.056 56.287 -0.023 0.000 0.910 23 K CB 0.640 33.129 32.500 -0.019 0.000 0.994 23 K HN 0.531 nan 8.250 nan 0.000 0.495 24 K N 3.135 123.488 120.400 -0.079 0.000 2.453 24 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 24 K C -0.276 176.224 176.600 -0.167 0.000 1.045 24 K CA 0.507 56.718 56.287 -0.128 0.000 1.059 24 K CB 0.382 32.806 32.500 -0.126 0.000 0.901 24 K HN 0.381 nan 8.250 nan 0.000 0.475 25 R N 1.869 122.199 120.500 -0.283 0.000 2.297 25 R HA 0.149 4.489 4.340 -0.000 0.000 0.308 25 R C 1.064 177.060 176.300 -0.507 0.000 1.029 25 R CA -0.261 55.615 56.100 -0.373 0.000 0.929 25 R CB 1.217 31.240 30.300 -0.462 0.000 1.046 25 R HN 0.759 nan 8.270 nan 0.000 0.461 26 A N 3.531 126.200 122.820 -0.252 0.000 2.054 26 A HA -0.236 4.084 4.320 -0.000 0.000 0.223 26 A C 1.540 179.056 177.584 -0.114 0.000 1.169 26 A CA 1.735 53.688 52.037 -0.141 0.000 0.655 26 A CB -0.760 18.228 19.000 -0.021 0.000 0.812 26 A HN 0.787 nan 8.150 nan 0.000 0.462 27 F N -0.330 119.616 119.950 -0.006 0.000 2.802 27 F HA 0.253 4.780 4.527 -0.000 0.000 0.300 27 F C 0.990 176.789 175.800 -0.002 0.000 1.168 27 F CA 0.620 58.617 58.000 -0.004 0.000 1.433 27 F CB -0.570 38.429 39.000 -0.001 0.000 1.115 27 F HN 0.274 nan 8.300 nan 0.000 0.582 28 E N 0.309 120.315 120.200 -0.324 0.000 2.394 28 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 28 E C 0.291 176.832 176.600 -0.098 0.000 1.044 28 E CA -0.414 55.878 56.400 -0.180 0.000 0.939 28 E CB 0.043 29.565 29.700 -0.298 0.000 1.089 28 E HN 0.071 nan 8.360 nan 0.000 0.456 29 K N 1.242 121.605 120.400 -0.061 0.000 2.611 29 K HA -0.015 4.304 4.320 -0.000 0.000 0.280 29 K C 0.400 176.982 176.600 -0.030 0.000 0.964 29 K CA 0.598 56.861 56.287 -0.041 0.000 1.029 29 K CB 0.508 33.001 32.500 -0.011 0.000 0.862 29 K HN 0.303 nan 8.250 nan 0.000 0.501 30 G N 3.413 112.192 108.800 -0.035 0.000 2.738 30 G HA2 0.248 4.208 3.960 -0.000 0.000 0.281 30 G HA3 0.248 4.208 3.960 -0.000 0.000 0.281 30 G C -0.512 174.372 174.900 -0.026 0.000 1.527 30 G CA -0.686 44.397 45.100 -0.028 0.000 1.132 30 G HN 0.328 nan 8.290 nan 0.000 0.569 31 R N 2.564 123.053 120.500 -0.018 0.000 2.539 31 R HA 0.321 4.661 4.340 -0.000 0.000 0.275 31 R C -2.000 174.290 176.300 -0.017 0.000 1.077 31 R CA -1.232 54.858 56.100 -0.018 0.000 1.097 31 R CB 0.989 31.280 30.300 -0.015 0.000 1.018 31 R HN 0.413 nan 8.270 nan 0.000 0.483 32 P HA 0.015 nan 4.420 nan 0.000 0.263 32 P C 0.208 177.500 177.300 -0.012 0.000 1.195 32 P CA 0.214 63.304 63.100 -0.016 0.000 0.762 32 P CB 0.376 32.066 31.700 -0.016 0.000 0.799 33 I N 1.867 122.431 120.570 -0.011 0.000 3.141 33 I HA -0.111 4.059 4.170 -0.000 0.000 0.295 33 I C 1.098 177.210 176.117 -0.008 0.000 1.252 33 I CA 0.878 62.173 61.300 -0.009 0.000 1.406 33 I CB -0.101 37.894 38.000 -0.009 0.000 1.333 33 I HN 0.469 nan 8.210 nan 0.000 0.594 34 S N 6.554 122.250 115.700 -0.006 0.000 2.158 34 S HA 0.312 4.782 4.470 -0.000 0.000 0.160 34 S C -0.311 174.285 174.600 -0.005 0.000 1.693 34 S CA -0.941 57.256 58.200 -0.005 0.000 1.251 34 S CB 0.667 63.866 63.200 -0.001 0.000 1.153 34 S HN 0.638 nan 8.310 nan 0.000 0.439 35 M N 2.833 122.428 119.600 -0.008 0.000 2.245 35 M HA 0.088 4.568 4.480 -0.000 0.000 0.335 35 M C -1.032 175.264 176.300 -0.008 0.000 1.155 35 M CA 1.247 56.541 55.300 -0.010 0.000 1.055 35 M CB 0.273 32.866 32.600 -0.012 0.000 1.670 35 M HN 0.596 nan 8.290 nan 0.000 0.447 36 T N 6.607 121.155 114.554 -0.010 0.000 2.833 36 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 36 T C -0.348 174.347 174.700 -0.009 0.000 1.015 36 T CA -0.779 61.317 62.100 -0.007 0.000 0.963 36 T CB 1.313 70.177 68.868 -0.007 0.000 0.955 36 T HN 0.622 nan 8.240 nan 0.000 0.449 37 K N 2.127 122.524 120.400 -0.006 0.000 2.520 37 K HA 0.729 5.049 4.320 -0.000 0.000 0.256 37 K C -0.495 176.104 176.600 -0.003 0.000 1.033 37 K CA -0.924 55.359 56.287 -0.007 0.000 1.007 37 K CB 0.879 33.375 32.500 -0.006 0.000 1.330 37 K HN 0.351 nan 8.250 nan 0.000 0.507 38 L N 0.305 121.526 121.223 -0.004 0.000 2.401 38 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 38 L C 0.117 176.986 176.870 -0.000 0.000 0.991 38 L CA -0.623 54.217 54.840 -0.000 0.000 0.818 38 L CB 2.258 44.315 42.059 -0.004 0.000 1.321 38 L HN 0.668 nan 8.230 nan 0.000 0.413 39 T N -1.419 113.137 114.554 0.004 0.000 3.206 39 T HA 0.001 4.351 4.350 -0.000 0.000 0.253 39 T C 1.125 175.826 174.700 0.001 0.000 1.042 39 T CA 0.066 62.168 62.100 0.003 0.000 0.931 39 T CB -0.280 68.593 68.868 0.008 0.000 1.029 39 T HN 0.546 nan 8.240 nan 0.000 0.564 40 T N 2.942 117.494 114.554 -0.003 0.000 3.509 40 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 40 T C 0.520 175.214 174.700 -0.010 0.000 1.076 40 T CA 0.444 62.540 62.100 -0.008 0.000 0.966 40 T CB -0.309 68.549 68.868 -0.017 0.000 1.046 40 T HN 0.416 nan 8.240 nan 0.000 0.591 41 Q N 0.287 120.083 119.800 -0.006 0.000 4.160 41 Q HA 0.048 4.388 4.340 -0.000 0.000 0.159 41 Q C 0.580 176.578 176.000 -0.003 0.000 0.806 41 Q CA -0.163 55.636 55.803 -0.006 0.000 0.820 41 Q CB 0.589 29.322 28.738 -0.009 0.000 1.555 41 Q HN 0.404 nan 8.270 nan 0.000 0.430 42 S N -1.429 114.270 115.700 -0.001 0.000 2.894 42 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 42 S C 0.580 175.180 174.600 -0.000 0.000 0.971 42 S CA 0.008 58.208 58.200 0.001 0.000 1.005 42 S CB -0.387 62.815 63.200 0.003 0.000 0.799 42 S HN 0.298 nan 8.310 nan 0.000 0.527 43 T N 2.872 117.425 114.554 -0.002 0.000 3.859 43 T HA 0.338 4.688 4.350 -0.000 0.000 0.251 43 T C 0.628 175.327 174.700 -0.002 0.000 1.079 43 T CA 0.471 62.570 62.100 -0.002 0.000 1.151 43 T CB -0.761 68.105 68.868 -0.004 0.000 1.173 43 T HN 0.635 nan 8.240 nan 0.000 0.885 44 T N 0.516 115.069 114.554 -0.001 0.000 10.102 44 T HA -0.157 4.193 4.350 -0.000 0.000 0.340 44 T C 0.428 175.129 174.700 0.001 0.000 1.928 44 T CA 0.026 62.125 62.100 -0.000 0.000 3.247 44 T CB -1.224 67.643 68.868 -0.001 0.000 1.835 44 T HN 0.759 nan 8.240 nan 0.000 0.328 45 I N 3.233 123.803 120.570 0.001 0.000 2.460 45 I HA 0.356 4.526 4.170 -0.000 0.000 0.297 45 I C 1.172 177.291 176.117 0.003 0.000 1.139 45 I CA -0.060 61.241 61.300 0.002 0.000 1.340 45 I CB 0.372 38.373 38.000 0.001 0.000 1.444 45 I HN 0.231 nan 8.210 nan 0.000 0.557 46 T N 4.407 118.963 114.554 0.004 0.000 2.623 46 T HA -0.084 4.266 4.350 -0.000 0.000 0.254 46 T C 0.573 175.277 174.700 0.007 0.000 1.075 46 T CA 0.715 62.818 62.100 0.005 0.000 1.177 46 T CB -0.291 68.580 68.868 0.005 0.000 0.869 46 T HN 0.690 nan 8.240 nan 0.000 0.403 47 E N 2.768 122.973 120.200 0.008 0.000 2.734 47 E HA -0.069 4.281 4.350 -0.000 0.000 0.235 47 E C 0.879 177.485 176.600 0.010 0.000 1.107 47 E CA -0.296 56.109 56.400 0.009 0.000 0.951 47 E CB 0.391 30.097 29.700 0.010 0.000 0.955 47 E HN 0.179 nan 8.360 nan 0.000 0.515 48 K N 2.921 123.328 120.400 0.011 0.000 1.972 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.227 48 K C 1.093 177.702 176.600 0.014 0.000 1.046 48 K CA 1.669 57.964 56.287 0.012 0.000 1.013 48 K CB -0.293 32.216 32.500 0.014 0.000 0.741 48 K HN 0.562 nan 8.250 nan 0.000 0.446 49 R N 0.737 121.247 120.500 0.016 0.000 2.514 49 R HA 0.495 4.835 4.340 -0.000 0.000 0.301 49 R C -0.520 175.791 176.300 0.019 0.000 0.962 49 R CA -0.615 55.495 56.100 0.017 0.000 0.882 49 R CB 1.704 32.015 30.300 0.018 0.000 1.143 49 R HN -0.009 nan 8.270 nan 0.000 0.452 50 R N 3.602 124.114 120.500 0.021 0.000 2.513 50 R HA 0.503 4.843 4.340 -0.000 0.000 0.301 50 R C -1.202 175.119 176.300 0.035 0.000 0.968 50 R CA -0.629 55.486 56.100 0.026 0.000 0.872 50 R CB 1.530 31.842 30.300 0.020 0.000 1.177 50 R HN 0.699 nan 8.270 nan 0.000 0.444 51 I N 4.552 125.153 120.570 0.051 0.000 2.512 51 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 51 I C -0.457 175.714 176.117 0.090 0.000 1.069 51 I CA -0.801 60.545 61.300 0.077 0.000 1.056 51 I CB 1.949 40.011 38.000 0.103 0.000 1.229 51 I HN 0.477 nan 8.210 nan 0.000 0.429 52 R N 8.389 128.929 120.500 0.067 0.000 2.445 52 R HA 0.613 4.953 4.340 -0.000 0.000 0.308 52 R C -2.982 173.317 176.300 -0.003 0.000 0.961 52 R CA -1.598 54.522 56.100 0.034 0.000 0.862 52 R CB 2.142 32.448 30.300 0.009 0.000 1.144 52 R HN 0.190 nan 8.270 nan 0.000 0.447 53 P HA 0.151 nan 4.420 nan 0.000 0.292 53 P C -0.756 176.414 177.300 -0.217 0.000 1.287 53 P CA -0.455 62.469 63.100 -0.293 0.000 0.800 53 P CB 1.826 33.285 31.700 -0.402 0.000 0.945 54 V N 4.516 124.294 119.914 -0.226 0.000 2.459 54 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 54 V C 0.890 176.899 176.094 -0.142 0.000 1.029 54 V CA -0.871 61.346 62.300 -0.139 0.000 0.874 54 V CB 1.698 33.468 31.823 -0.089 0.000 0.985 54 V HN 0.534 nan 8.190 nan 0.000 0.438 55 R N 3.568 124.007 120.500 -0.101 0.000 2.288 55 R HA 0.322 4.662 4.340 -0.000 0.000 0.330 55 R C -0.586 175.678 176.300 -0.060 0.000 1.069 55 R CA 0.317 56.366 56.100 -0.084 0.000 0.941 55 R CB 0.716 30.975 30.300 -0.067 0.000 0.998 55 R HN 0.565 nan 8.270 nan 0.000 0.452 56 V N 5.088 124.973 119.914 -0.048 0.000 3.556 56 V HA 0.221 4.341 4.120 -0.000 0.000 0.292 56 V C 1.939 178.016 176.094 -0.028 0.000 1.030 56 V CA -0.448 61.843 62.300 -0.016 0.000 1.009 56 V CB 1.184 33.026 31.823 0.031 0.000 1.242 56 V HN 0.868 nan 8.190 nan 0.000 0.431 57 R N 1.012 121.512 120.500 -0.001 0.000 2.221 57 R HA -0.157 4.183 4.340 -0.000 0.000 0.215 57 R C 2.016 178.258 176.300 -0.097 0.000 1.092 57 R CA 1.844 57.933 56.100 -0.018 0.000 0.858 57 R CB -1.369 28.946 30.300 0.025 0.000 0.791 57 R HN 0.993 nan 8.270 nan 0.000 0.442 58 G N -0.808 107.923 108.800 -0.116 0.000 2.717 58 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 58 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 58 G C 0.955 175.555 174.900 -0.501 0.000 1.088 58 G CA 1.823 46.740 45.100 -0.304 0.000 0.734 58 G HN 0.713 nan 8.290 nan 0.000 0.616 59 G N -2.394 106.102 108.800 -0.506 0.000 2.273 59 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.162 59 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.162 59 G C 0.254 174.972 174.900 -0.303 0.000 1.006 59 G CA 0.186 45.086 45.100 -0.334 0.000 0.704 59 G HN 0.683 nan 8.290 nan 0.000 0.487 60 H N 0.106 119.168 119.070 -0.013 0.000 2.581 60 H HA 0.649 5.205 4.556 -0.000 0.000 0.369 60 H C 0.694 175.988 175.328 -0.057 0.000 1.351 60 H CA 0.107 56.147 56.048 -0.015 0.000 1.434 60 H CB 0.652 30.416 29.762 0.004 0.000 1.558 60 H HN 0.206 nan 8.280 nan 0.000 0.608 61 L N 0.911 122.166 121.223 0.054 0.000 2.330 61 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 61 L C -0.020 176.714 176.870 -0.226 0.000 1.013 61 L CA -0.990 53.740 54.840 -0.183 0.000 0.816 61 L CB 1.200 43.043 42.059 -0.360 0.000 1.287 61 L HN 0.238 nan 8.230 nan 0.000 0.435 62 K N 2.455 122.649 120.400 -0.343 0.000 2.545 62 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 62 K C -1.121 175.283 176.600 -0.326 0.000 0.948 62 K CA -0.420 55.758 56.287 -0.183 0.000 0.827 62 K CB 1.785 34.261 32.500 -0.041 0.000 1.128 62 K HN 0.201 nan 8.250 nan 0.000 0.429 63 F N 1.546 121.502 119.950 0.010 0.000 2.412 63 F HA 0.376 4.903 4.527 -0.000 0.000 0.348 63 F C 1.115 176.915 175.800 0.000 0.000 1.102 63 F CA -0.517 57.486 58.000 0.005 0.000 1.196 63 F CB 0.714 39.715 39.000 0.002 0.000 1.144 63 F HN 0.227 nan 8.300 nan 0.000 0.541 64 R N 2.035 122.602 120.500 0.111 0.000 2.393 64 R HA 0.734 5.074 4.340 -0.000 0.000 0.315 64 R C -1.079 175.260 176.300 0.064 0.000 0.952 64 R CA -0.696 55.443 56.100 0.065 0.000 0.842 64 R CB 1.068 31.378 30.300 0.018 0.000 1.163 64 R HN 0.807 nan 8.270 nan 0.000 0.450 65 A N 5.770 128.620 122.820 0.051 0.000 2.354 65 A HA 0.309 4.629 4.320 -0.000 0.000 0.281 65 A C 0.530 178.127 177.584 0.021 0.000 1.174 65 A CA -0.527 51.531 52.037 0.036 0.000 0.828 65 A CB 0.153 19.167 19.000 0.023 0.000 1.099 65 A HN 0.910 nan 8.150 nan 0.000 0.516 66 L N 1.935 123.170 121.223 0.019 0.000 2.526 66 L HA 0.330 4.670 4.340 -0.000 0.000 0.210 66 L C 0.647 177.522 176.870 0.008 0.000 1.048 66 L CA 0.109 54.955 54.840 0.011 0.000 0.852 66 L CB -0.312 41.754 42.059 0.012 0.000 1.128 66 L HN 0.627 nan 8.230 nan 0.000 0.482 67 R N 0.696 121.203 120.500 0.012 0.000 2.604 67 R HA 0.797 5.137 4.340 -0.000 0.000 0.281 67 R C -1.388 174.920 176.300 0.013 0.000 1.020 67 R CA -0.542 55.563 56.100 0.010 0.000 0.899 67 R CB 2.808 33.113 30.300 0.009 0.000 1.205 67 R HN -0.022 nan 8.270 nan 0.000 0.450 68 L N 0.211 121.441 121.223 0.012 0.000 2.357 68 L HA 0.537 4.877 4.340 -0.000 0.000 0.244 68 L C 0.219 177.101 176.870 0.020 0.000 1.115 68 L CA -0.602 54.248 54.840 0.017 0.000 0.919 68 L CB 2.437 44.506 42.059 0.017 0.000 1.532 68 L HN 1.048 nan 8.230 nan 0.000 0.416 69 C N -3.632 115.686 119.300 0.029 0.000 5.104 69 C HA 0.382 4.842 4.460 -0.000 0.000 0.453 69 C C -0.074 174.948 174.990 0.053 0.000 1.444 69 C CA -0.460 58.577 59.018 0.032 0.000 2.266 69 C CB 0.070 27.824 27.740 0.024 0.000 3.033 69 C HN 0.748 nan 8.230 nan 0.000 0.539 70 E N 0.824 121.063 120.200 0.066 0.000 2.275 70 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 70 E C -0.267 176.401 176.600 0.112 0.000 0.882 70 E CA 0.176 56.638 56.400 0.103 0.000 0.758 70 E CB 2.266 32.014 29.700 0.079 0.000 1.195 70 E HN 0.596 nan 8.360 nan 0.000 0.419 71 G N 1.596 110.525 108.800 0.216 0.000 3.105 71 G HA2 0.340 4.300 3.960 -0.000 0.000 0.277 71 G HA3 0.340 4.300 3.960 -0.000 0.000 0.277 71 G C -1.061 173.883 174.900 0.074 0.000 1.375 71 G CA -0.447 44.690 45.100 0.063 0.000 0.962 71 G HN 0.366 nan 8.290 nan 0.000 0.541 72 N N -0.758 117.776 118.700 -0.277 0.000 2.321 72 N HA 0.661 5.400 4.740 -0.000 0.000 0.299 72 N C -1.819 173.423 175.510 -0.446 0.000 1.048 72 N CA -0.370 52.609 53.050 -0.118 0.000 0.836 72 N CB 1.659 40.100 38.487 -0.077 0.000 1.269 72 N HN 0.167 nan 8.380 nan 0.000 0.486 73 F N -0.040 119.991 119.950 0.136 0.000 2.588 73 F HA 0.435 4.962 4.527 -0.000 0.000 0.310 73 F C 0.109 176.082 175.800 0.288 0.000 1.082 73 F CA -0.747 57.337 58.000 0.141 0.000 0.929 73 F CB 1.925 40.946 39.000 0.034 0.000 1.254 73 F HN 0.230 nan 8.300 nan 0.000 0.455 74 S N 0.642 116.580 115.700 0.397 0.000 2.500 74 S HA 0.348 4.818 4.470 -0.000 0.000 0.301 74 S C -1.664 173.194 174.600 0.430 0.000 1.092 74 S CA -0.681 57.759 58.200 0.400 0.000 1.030 74 S CB 1.687 65.033 63.200 0.243 0.000 1.031 74 S HN 0.660 nan 8.310 nan 0.000 0.483 75 W N 4.232 125.712 121.300 0.299 0.000 2.437 75 W HA 0.447 5.106 4.660 -0.000 0.000 0.312 75 W C 0.900 177.488 176.519 0.115 0.000 1.242 75 W CA -0.815 56.648 57.345 0.196 0.000 1.340 75 W CB 0.182 29.808 29.460 0.277 0.000 1.327 75 W HN 0.976 nan 8.180 nan 0.000 0.476 76 G N 3.465 112.549 108.800 0.472 0.000 2.679 76 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 76 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 76 G C 1.564 176.632 174.900 0.279 0.000 1.267 76 G CA 1.735 47.010 45.100 0.291 0.000 0.799 76 G HN 0.546 nan 8.290 nan 0.000 0.606 77 S N 0.943 116.876 115.700 0.388 0.000 2.422 77 S HA -0.209 4.261 4.470 -0.000 0.000 0.248 77 S C 2.123 176.692 174.600 -0.052 0.000 1.069 77 S CA 1.832 60.146 58.200 0.190 0.000 1.214 77 S CB -0.427 62.980 63.200 0.344 0.000 1.122 77 S HN 0.512 nan 8.310 nan 0.000 0.432 78 E N 0.894 120.851 120.200 -0.405 0.000 2.347 78 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 78 E C 0.816 177.256 176.600 -0.266 0.000 1.008 78 E CA 0.243 56.380 56.400 -0.438 0.000 0.852 78 E CB -0.666 28.515 29.700 -0.864 0.000 0.783 78 E HN 0.758 nan 8.360 nan 0.000 0.505 79 N N -0.160 118.461 118.700 -0.133 0.000 2.869 79 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 79 N C -0.827 174.580 175.510 -0.172 0.000 1.104 79 N CA -0.056 52.940 53.050 -0.090 0.000 0.760 79 N CB -1.166 37.269 38.487 -0.086 0.000 1.108 79 N HN 0.077 nan 8.380 nan 0.000 0.555 80 I N 0.586 121.034 120.570 -0.203 0.000 2.498 80 I HA 0.455 4.625 4.170 -0.000 0.000 0.301 80 I C 0.070 176.155 176.117 -0.054 0.000 0.984 80 I CA -0.372 60.730 61.300 -0.331 0.000 1.204 80 I CB 2.003 39.638 38.000 -0.608 0.000 1.362 80 I HN -0.017 nan 8.210 nan 0.000 0.471 81 T N 4.476 118.949 114.554 -0.134 0.000 3.293 81 T HA 0.492 4.842 4.350 -0.000 0.000 0.320 81 T C -0.690 173.973 174.700 -0.062 0.000 0.995 81 T CA -0.952 61.164 62.100 0.025 0.000 1.041 81 T CB 1.195 70.095 68.868 0.053 0.000 1.058 81 T HN 0.397 nan 8.240 nan 0.000 0.453 82 R N 1.452 121.944 120.500 -0.013 0.000 2.795 82 R HA 0.526 4.866 4.340 -0.000 0.000 0.275 82 R C -0.546 175.860 176.300 0.177 0.000 0.981 82 R CA -1.102 54.983 56.100 -0.025 0.000 0.917 82 R CB 1.999 32.166 30.300 -0.221 0.000 1.202 82 R HN 0.579 nan 8.270 nan 0.000 0.469 83 K N 1.255 121.735 120.400 0.132 0.000 2.297 83 K HA 0.272 4.592 4.320 -0.000 0.000 0.286 83 K C -0.810 175.922 176.600 0.220 0.000 1.053 83 K CA 0.265 56.658 56.287 0.177 0.000 0.940 83 K CB 0.610 33.169 32.500 0.098 0.000 1.019 83 K HN 0.552 nan 8.250 nan 0.000 0.475 84 T N 3.148 117.887 114.554 0.309 0.000 2.864 84 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 84 T C -1.019 173.779 174.700 0.164 0.000 1.082 84 T CA -0.995 61.236 62.100 0.218 0.000 1.009 84 T CB 1.216 70.197 68.868 0.189 0.000 1.234 84 T HN 0.430 nan 8.240 nan 0.000 0.526 85 K N 2.126 122.567 120.400 0.068 0.000 2.248 85 K HA 0.388 4.708 4.320 -0.000 0.000 0.281 85 K C 0.233 176.810 176.600 -0.038 0.000 1.054 85 K CA -0.742 55.568 56.287 0.039 0.000 0.903 85 K CB 0.670 33.182 32.500 0.022 0.000 1.077 85 K HN 0.472 nan 8.250 nan 0.000 0.474 86 I N 2.412 122.981 120.570 -0.003 0.000 2.720 86 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 86 I C 0.022 176.095 176.117 -0.073 0.000 1.090 86 I CA -0.196 61.056 61.300 -0.079 0.000 1.384 86 I CB 0.527 38.565 38.000 0.063 0.000 1.420 86 I HN 0.589 nan 8.210 nan 0.000 0.575 87 L N 3.838 124.994 121.223 -0.112 0.000 2.578 87 L HA 0.508 4.848 4.340 -0.000 0.000 0.193 87 L C 0.320 177.151 176.870 -0.066 0.000 1.422 87 L CA 0.490 55.279 54.840 -0.085 0.000 2.947 87 L CB -0.273 41.722 42.059 -0.106 0.000 2.780 87 L HN 0.804 nan 8.230 nan 0.000 1.031 88 D N -0.250 120.106 120.400 -0.073 0.000 2.163 88 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 88 D C -1.040 175.220 176.300 -0.066 0.000 1.035 88 D CA -0.338 53.627 54.000 -0.059 0.000 0.872 88 D CB 1.862 42.630 40.800 -0.055 0.000 1.183 88 D HN 0.089 nan 8.370 nan 0.000 0.445 89 V N 3.641 123.523 119.914 -0.054 0.000 2.583 89 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 89 V C 0.244 176.305 176.094 -0.055 0.000 1.051 89 V CA -0.020 62.245 62.300 -0.058 0.000 1.010 89 V CB 1.058 32.850 31.823 -0.051 0.000 0.988 89 V HN 0.425 nan 8.190 nan 0.000 0.478 90 K N 3.923 124.287 120.400 -0.060 0.000 2.482 90 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 90 K C -1.332 175.277 176.600 0.014 0.000 0.936 90 K CA -0.988 55.279 56.287 -0.033 0.000 0.791 90 K CB 1.755 34.224 32.500 -0.052 0.000 1.213 90 K HN 0.541 nan 8.250 nan 0.000 0.428 91 Y N 2.232 122.445 120.300 -0.144 0.000 2.654 91 Y HA -0.306 4.244 4.550 -0.000 0.000 0.054 91 Y C -0.285 175.503 175.900 -0.186 0.000 1.828 91 Y CA 0.318 58.318 58.100 -0.168 0.000 1.303 91 Y CB -0.522 37.800 38.460 -0.230 0.000 1.953 91 Y HN 0.899 nan 8.280 nan 0.000 0.278 92 N N 3.900 122.360 118.700 -0.400 0.000 2.205 92 N HA 0.222 4.962 4.740 -0.000 0.000 0.201 92 N C 1.495 176.717 175.510 -0.480 0.000 1.128 92 N CA 1.121 53.956 53.050 -0.358 0.000 0.867 92 N CB 0.319 38.686 38.487 -0.199 0.000 0.996 92 N HN 1.142 nan 8.380 nan 0.000 0.503 93 A N -0.109 122.204 122.820 -0.844 0.000 1.283 93 A HA -0.386 3.934 4.320 -0.000 0.000 0.229 93 A C 1.973 179.391 177.584 -0.276 0.000 0.488 93 A CA 2.749 54.393 52.037 -0.655 0.000 1.094 93 A CB -2.513 16.222 19.000 -0.441 0.000 1.470 93 A HN 0.384 nan 8.150 nan 0.000 0.723 94 T N 0.237 114.675 114.554 -0.193 0.000 2.620 94 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 94 T C 0.987 175.630 174.700 -0.095 0.000 1.044 94 T CA 2.004 64.041 62.100 -0.105 0.000 1.161 94 T CB -0.308 68.509 68.868 -0.086 0.000 0.862 94 T HN 1.083 nan 8.240 nan 0.000 0.438 95 N N -0.962 117.668 118.700 -0.117 0.000 2.745 95 N HA 0.124 4.864 4.740 -0.000 0.000 0.256 95 N C -0.727 174.726 175.510 -0.095 0.000 1.268 95 N CA -0.510 52.490 53.050 -0.084 0.000 0.887 95 N CB 1.001 39.456 38.487 -0.053 0.000 1.575 95 N HN -0.126 nan 8.380 nan 0.000 0.496 96 N N 0.682 119.345 118.700 -0.061 0.000 2.494 96 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 96 N C 0.485 175.974 175.510 -0.036 0.000 1.076 96 N CA 0.519 53.543 53.050 -0.043 0.000 0.908 96 N CB 0.404 38.886 38.487 -0.008 0.000 0.967 96 N HN 0.530 nan 8.380 nan 0.000 0.449 97 E N 1.037 121.216 120.200 -0.035 0.000 2.152 97 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 97 E C 2.079 178.659 176.600 -0.034 0.000 0.983 97 E CA 0.238 56.621 56.400 -0.028 0.000 0.818 97 E CB -0.088 29.598 29.700 -0.023 0.000 0.758 97 E HN 0.397 nan 8.360 nan 0.000 0.467 98 L N 0.198 121.394 121.223 -0.046 0.000 2.201 98 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 98 L C 2.296 179.136 176.870 -0.049 0.000 1.105 98 L CA 0.540 55.351 54.840 -0.049 0.000 0.775 98 L CB -0.285 41.736 42.059 -0.064 0.000 0.913 98 L HN -0.017 nan 8.230 nan 0.000 0.440 99 V N -0.655 119.228 119.914 -0.052 0.000 2.488 99 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 99 V C 2.519 178.594 176.094 -0.031 0.000 1.046 99 V CA 1.253 63.526 62.300 -0.044 0.000 1.053 99 V CB -0.607 31.193 31.823 -0.039 0.000 0.679 99 V HN 0.413 nan 8.190 nan 0.000 0.458 100 R N 0.261 120.745 120.500 -0.027 0.000 2.189 100 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 100 R C 1.348 177.636 176.300 -0.020 0.000 1.092 100 R CA 1.595 57.682 56.100 -0.020 0.000 0.989 100 R CB 0.011 30.301 30.300 -0.017 0.000 0.876 100 R HN 0.512 nan 8.270 nan 0.000 0.457 101 T N 0.089 114.629 114.554 -0.023 0.000 3.132 101 T HA 0.174 4.524 4.350 -0.000 0.000 0.274 101 T C -0.396 174.291 174.700 -0.022 0.000 1.011 101 T CA -0.362 61.726 62.100 -0.020 0.000 0.899 101 T CB 0.412 69.268 68.868 -0.019 0.000 1.089 101 T HN 0.155 nan 8.240 nan 0.000 0.543 102 K N 2.373 122.757 120.400 -0.026 0.000 3.356 102 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 102 K C -0.248 176.336 176.600 -0.026 0.000 0.901 102 K CA 0.306 56.577 56.287 -0.028 0.000 0.688 102 K CB -1.801 30.685 32.500 -0.024 0.000 1.460 102 K HN 0.322 nan 8.250 nan 0.000 0.458 103 T N 0.778 115.314 114.554 -0.031 0.000 2.913 103 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 103 T C 0.519 175.199 174.700 -0.034 0.000 1.008 103 T CA -0.609 61.474 62.100 -0.028 0.000 1.067 103 T CB 0.887 69.737 68.868 -0.030 0.000 0.996 103 T HN 0.183 nan 8.240 nan 0.000 0.513 104 L N 3.121 124.327 121.223 -0.028 0.000 2.297 104 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 104 L C -0.232 176.616 176.870 -0.035 0.000 1.040 104 L CA -0.718 54.103 54.840 -0.032 0.000 0.867 104 L CB 0.840 42.886 42.059 -0.021 0.000 1.244 104 L HN 0.354 nan 8.230 nan 0.000 0.433 105 V N 3.580 123.466 119.914 -0.047 0.000 2.904 105 V HA 0.136 4.256 4.120 -0.000 0.000 0.305 105 V C 1.423 177.489 176.094 -0.047 0.000 1.067 105 V CA -0.431 61.842 62.300 -0.045 0.000 1.044 105 V CB 1.883 33.672 31.823 -0.057 0.000 1.050 105 V HN 0.710 nan 8.190 nan 0.000 0.475 106 K N 2.692 123.071 120.400 -0.035 0.000 2.059 106 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 106 K C 0.856 177.429 176.600 -0.044 0.000 1.050 106 K CA 1.867 58.134 56.287 -0.033 0.000 0.927 106 K CB -0.103 32.390 32.500 -0.012 0.000 0.714 106 K HN 0.670 nan 8.250 nan 0.000 0.447 107 N N 1.463 120.141 118.700 -0.036 0.000 3.044 107 N HA 0.086 4.826 4.740 -0.000 0.000 0.254 107 N C -1.549 173.909 175.510 -0.087 0.000 1.253 107 N CA 0.020 53.048 53.050 -0.037 0.000 0.944 107 N CB 0.614 39.117 38.487 0.026 0.000 1.217 107 N HN -0.011 nan 8.380 nan 0.000 0.498 108 S N 2.184 117.818 115.700 -0.110 0.000 2.473 108 S HA 0.527 4.997 4.470 -0.000 0.000 0.307 108 S C 0.347 174.857 174.600 -0.151 0.000 1.094 108 S CA -0.659 57.459 58.200 -0.137 0.000 1.070 108 S CB 1.368 64.508 63.200 -0.100 0.000 1.019 108 S HN 0.302 nan 8.310 nan 0.000 0.480 109 I N 2.737 123.187 120.570 -0.200 0.000 2.371 109 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 109 I C -0.230 175.805 176.117 -0.137 0.000 1.028 109 I CA -0.607 60.574 61.300 -0.198 0.000 1.345 109 I CB 0.393 38.197 38.000 -0.327 0.000 1.407 109 I HN 0.229 nan 8.210 nan 0.000 0.501 110 V N 4.297 124.141 119.914 -0.116 0.000 3.119 110 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 110 V C -0.347 175.645 176.094 -0.171 0.000 1.259 110 V CA -0.956 61.276 62.300 -0.113 0.000 1.067 110 V CB 2.137 33.923 31.823 -0.063 0.000 1.123 110 V HN 0.702 nan 8.190 nan 0.000 0.463 111 E N 0.332 120.416 120.200 -0.193 0.000 2.221 111 E HA 0.797 5.147 4.350 -0.000 0.000 0.268 111 E C -1.438 174.954 176.600 -0.348 0.000 0.933 111 E CA -0.585 55.661 56.400 -0.256 0.000 0.809 111 E CB 2.664 32.249 29.700 -0.192 0.000 1.190 111 E HN 0.520 nan 8.360 nan 0.000 0.406 112 I N -0.813 119.502 120.570 -0.425 0.000 3.279 112 I HA 0.305 4.475 4.170 -0.000 0.000 0.315 112 I C -0.690 175.230 176.117 -0.327 0.000 1.187 112 I CA -1.141 59.873 61.300 -0.477 0.000 0.953 112 I CB 1.712 39.222 38.000 -0.818 0.000 1.279 112 I HN 0.322 nan 8.210 nan 0.000 0.465 113 D N 1.272 121.537 120.400 -0.225 0.000 2.295 113 D HA 0.144 4.784 4.640 -0.000 0.000 0.248 113 D C 0.986 177.242 176.300 -0.073 0.000 1.154 113 D CA 0.007 53.942 54.000 -0.109 0.000 0.857 113 D CB 1.576 42.364 40.800 -0.020 0.000 1.117 113 D HN 0.644 nan 8.370 nan 0.000 0.468 114 S N 1.979 117.624 115.700 -0.093 0.000 2.481 114 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 114 S C 1.758 176.540 174.600 0.304 0.000 0.996 114 S CA 0.743 58.925 58.200 -0.030 0.000 0.942 114 S CB -0.236 62.859 63.200 -0.176 0.000 0.768 114 S HN 0.532 nan 8.310 nan 0.000 0.520 115 T N 3.926 118.613 114.554 0.223 0.000 2.594 115 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 115 T C -0.588 174.288 174.700 0.295 0.000 1.070 115 T CA 2.359 64.600 62.100 0.236 0.000 1.166 115 T CB -1.684 67.276 68.868 0.153 0.000 0.862 115 T HN 0.444 nan 8.240 nan 0.000 0.436 116 P HA 0.002 nan 4.420 nan 0.000 0.217 116 P C 1.015 178.427 177.300 0.187 0.000 1.150 116 P CA 0.976 64.189 63.100 0.189 0.000 0.832 116 P CB -0.161 31.592 31.700 0.089 0.000 0.787 117 F N -0.739 119.443 119.950 0.387 0.000 2.234 117 F HA 0.030 4.557 4.527 -0.000 0.000 0.296 117 F C 2.638 178.862 175.800 0.705 0.000 1.089 117 F CA 0.924 59.291 58.000 0.612 0.000 1.343 117 F CB -0.885 38.513 39.000 0.662 0.000 1.040 117 F HN -0.230 nan 8.300 nan 0.000 0.498 118 R N 0.921 121.905 120.500 0.806 0.000 2.073 118 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 118 R C 2.047 178.575 176.300 0.379 0.000 1.134 118 R CA 1.889 58.322 56.100 0.556 0.000 0.952 118 R CB -0.374 30.213 30.300 0.479 0.000 0.850 118 R HN 0.300 nan 8.270 nan 0.000 0.433 119 E N -0.795 119.605 120.200 0.334 0.000 2.097 119 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 119 E C 1.577 178.325 176.600 0.246 0.000 1.000 119 E CA 1.660 58.201 56.400 0.235 0.000 0.804 119 E CB -0.229 29.593 29.700 0.204 0.000 0.740 119 E HN 0.468 nan 8.360 nan 0.000 0.454 120 W N 0.090 121.489 121.300 0.165 0.000 2.444 120 W HA -0.196 4.464 4.660 -0.000 0.000 0.308 120 W C 2.046 178.710 176.519 0.242 0.000 1.183 120 W CA 1.080 58.518 57.345 0.155 0.000 1.340 120 W CB -0.585 28.931 29.460 0.093 0.000 1.138 120 W HN 0.056 nan 8.180 nan 0.000 0.510 121 Y N 2.064 122.545 120.300 0.301 0.000 2.365 121 Y HA -0.295 4.255 4.550 -0.000 0.000 0.287 121 Y C 2.496 178.358 175.900 -0.063 0.000 1.162 121 Y CA 2.346 60.478 58.100 0.054 0.000 1.260 121 Y CB -0.696 37.794 38.460 0.050 0.000 0.976 121 Y HN 0.108 nan 8.280 nan 0.000 0.548 122 K N -0.034 120.357 120.400 -0.016 0.000 2.007 122 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 122 K C 2.215 178.710 176.600 -0.175 0.000 1.047 122 K CA 1.406 57.643 56.287 -0.083 0.000 0.937 122 K CB -0.577 31.929 32.500 0.009 0.000 0.718 122 K HN 0.437 nan 8.250 nan 0.000 0.438 123 L N 0.392 121.486 121.223 -0.215 0.000 2.131 123 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 123 L C 2.372 178.997 176.870 -0.409 0.000 1.092 123 L CA 1.494 56.172 54.840 -0.271 0.000 0.759 123 L CB -0.278 41.649 42.059 -0.221 0.000 0.903 123 L HN 0.406 nan 8.230 nan 0.000 0.435 124 H N -1.854 116.783 119.070 -0.721 0.000 2.595 124 H HA 0.017 4.573 4.556 -0.000 0.000 0.265 124 H C 0.761 175.622 175.328 -0.778 0.000 0.953 124 H CA 1.049 56.614 56.048 -0.806 0.000 1.197 124 H CB 0.571 29.552 29.762 -1.302 0.000 1.438 124 H HN 0.443 nan 8.280 nan 0.000 0.531 125 Y N -1.250 118.767 120.300 -0.472 0.000 2.452 125 Y HA 0.265 4.815 4.550 -0.000 0.000 0.262 125 Y C 1.663 177.376 175.900 -0.312 0.000 1.089 125 Y CA 0.469 58.319 58.100 -0.417 0.000 1.262 125 Y CB 0.921 38.956 38.460 -0.708 0.000 1.236 125 Y HN 0.201 nan 8.280 nan 0.000 0.512 126 G N 1.586 110.295 108.800 -0.151 0.000 2.212 126 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.255 126 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.255 126 G C -0.418 174.432 174.900 -0.084 0.000 1.062 126 G CA 0.206 45.257 45.100 -0.081 0.000 0.815 126 G HN 0.292 nan 8.290 nan 0.000 0.497 127 I N -0.028 120.454 120.570 -0.146 0.000 2.531 127 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 127 I C 0.805 176.890 176.117 -0.053 0.000 1.083 127 I CA -0.846 60.385 61.300 -0.114 0.000 1.071 127 I CB 1.553 39.438 38.000 -0.191 0.000 1.210 127 I HN 0.080 nan 8.210 nan 0.000 0.450 128 D N 5.793 126.196 120.400 0.006 0.000 2.123 128 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 128 D C 1.494 177.841 176.300 0.079 0.000 0.976 128 D CA 1.584 55.615 54.000 0.052 0.000 0.831 128 D CB 0.475 41.306 40.800 0.052 0.000 0.974 128 D HN 0.654 nan 8.370 nan 0.000 0.469 129 L N -1.486 119.776 121.223 0.065 0.000 4.692 129 L HA -0.156 4.184 4.340 -0.000 0.000 0.400 129 L C 1.027 177.960 176.870 0.105 0.000 0.912 129 L CA 0.119 55.000 54.840 0.068 0.000 1.662 129 L CB -1.825 40.218 42.059 -0.027 0.000 1.814 129 L HN 0.089 nan 8.230 nan 0.000 0.580 130 G N 0.175 109.030 108.800 0.091 0.000 2.684 130 G HA2 0.412 4.372 3.960 -0.000 0.000 0.255 130 G HA3 0.412 4.372 3.960 -0.000 0.000 0.255 130 G C 0.156 175.097 174.900 0.070 0.000 1.219 130 G CA -0.553 44.599 45.100 0.087 0.000 0.901 130 G HN 0.096 nan 8.290 nan 0.000 0.548 131 L N 0.848 122.106 121.223 0.059 0.000 2.776 131 L HA -0.138 4.202 4.340 -0.000 0.000 0.283 131 L C 2.047 178.942 176.870 0.041 0.000 1.194 131 L CA 0.257 55.125 54.840 0.047 0.000 0.947 131 L CB 0.253 42.334 42.059 0.037 0.000 1.255 131 L HN 0.788 nan 8.230 nan 0.000 0.481 132 K N 2.877 123.302 120.400 0.042 0.000 2.195 132 K HA -0.362 3.958 4.320 -0.000 0.000 0.216 132 K C 1.779 178.396 176.600 0.028 0.000 1.039 132 K CA 2.339 58.648 56.287 0.036 0.000 0.940 132 K CB -0.219 32.301 32.500 0.033 0.000 0.778 132 K HN 0.583 nan 8.250 nan 0.000 0.475 133 K N 0.606 121.020 120.400 0.024 0.000 2.015 133 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 133 K C 1.475 178.084 176.600 0.015 0.000 1.052 133 K CA 1.958 58.255 56.287 0.018 0.000 0.937 133 K CB -0.283 32.226 32.500 0.015 0.000 0.719 133 K HN 0.372 nan 8.250 nan 0.000 0.446 134 D N 0.527 120.937 120.400 0.017 0.000 2.371 134 D HA -0.084 4.556 4.640 -0.000 0.000 0.234 134 D C 1.338 177.646 176.300 0.013 0.000 1.049 134 D CA 0.165 54.173 54.000 0.014 0.000 0.907 134 D CB -0.007 40.803 40.800 0.016 0.000 0.891 134 D HN 0.026 nan 8.370 nan 0.000 0.531 135 R N 0.937 121.448 120.500 0.018 0.000 2.327 135 R HA -0.231 4.109 4.340 -0.000 0.000 0.206 135 R C 0.335 176.640 176.300 0.009 0.000 1.056 135 R CA 1.935 58.045 56.100 0.018 0.000 0.564 135 R CB -1.583 28.727 30.300 0.017 0.000 0.839 135 R HN 0.234 nan 8.270 nan 0.000 0.299 136 T N -0.741 113.813 114.554 -0.001 0.000 2.927 136 T HA 0.619 4.968 4.350 -0.000 0.000 0.281 136 T C -0.850 173.843 174.700 -0.011 0.000 0.998 136 T CA -0.235 61.858 62.100 -0.011 0.000 1.019 136 T CB 1.987 70.844 68.868 -0.018 0.000 1.061 136 T HN 0.052 nan 8.240 nan 0.000 0.518 137 V N 2.694 122.600 119.914 -0.013 0.000 2.614 137 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 137 V C -0.487 175.608 176.094 0.001 0.000 1.031 137 V CA -0.555 61.740 62.300 -0.009 0.000 0.899 137 V CB 0.724 32.549 31.823 0.003 0.000 1.037 137 V HN 0.706 nan 8.190 nan 0.000 0.456 138 L N 2.364 123.562 121.223 -0.042 0.000 2.755 138 L HA 0.916 5.256 4.340 -0.000 0.000 0.243 138 L C 1.120 177.892 176.870 -0.163 0.000 1.579 138 L CA -0.594 54.180 54.840 -0.111 0.000 1.669 138 L CB 0.965 42.848 42.059 -0.293 0.000 2.294 138 L HN 0.643 nan 8.230 nan 0.000 0.588 139 G N -0.997 107.424 108.800 -0.631 0.000 2.521 139 G HA2 0.258 4.218 3.960 -0.000 0.000 0.323 139 G HA3 0.258 4.218 3.960 -0.000 0.000 0.323 139 G C 0.019 174.797 174.900 -0.204 0.000 1.211 139 G CA -0.314 44.624 45.100 -0.269 0.000 0.979 139 G HN 0.688 nan 8.290 nan 0.000 0.490 140 N N -0.869 117.780 118.700 -0.085 0.000 2.207 140 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 140 N C 0.766 176.234 175.510 -0.070 0.000 1.020 140 N CA 0.950 53.959 53.050 -0.067 0.000 0.858 140 N CB -0.148 38.320 38.487 -0.032 0.000 0.991 140 N HN 0.629 nan 8.380 nan 0.000 0.427 141 K N 0.578 120.947 120.400 -0.052 0.000 2.182 141 K HA 0.239 4.559 4.320 -0.000 0.000 0.262 141 K C -0.592 175.980 176.600 -0.046 0.000 0.957 141 K CA -0.704 55.559 56.287 -0.040 0.000 0.842 141 K CB 1.270 33.761 32.500 -0.015 0.000 1.099 141 K HN 0.087 nan 8.250 nan 0.000 0.438 142 E N 4.282 124.454 120.200 -0.047 0.000 2.598 142 E HA 0.046 4.396 4.350 -0.000 0.000 0.233 142 E C -0.193 176.398 176.600 -0.016 0.000 1.173 142 E CA -0.379 55.997 56.400 -0.040 0.000 1.473 142 E CB 0.326 29.992 29.700 -0.057 0.000 1.398 142 E HN 0.861 nan 8.360 nan 0.000 0.431 143 K N -0.338 120.059 120.400 -0.004 0.000 2.344 143 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 143 K C 1.464 178.063 176.600 -0.000 0.000 1.132 143 K CA 0.420 56.705 56.287 -0.004 0.000 0.935 143 K CB -0.004 32.492 32.500 -0.007 0.000 1.089 143 K HN 0.105 nan 8.250 nan 0.000 0.496 144 S N 1.220 116.925 115.700 0.008 0.000 2.206 144 S HA 0.168 4.638 4.470 -0.000 0.000 0.233 144 S C 1.410 176.008 174.600 -0.003 0.000 1.255 144 S CA -0.647 57.553 58.200 -0.000 0.000 1.010 144 S CB -0.114 63.084 63.200 -0.004 0.000 0.970 144 S HN 0.210 nan 8.310 nan 0.000 0.437 145 R N 0.234 120.718 120.500 -0.028 0.000 2.293 145 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 145 R C 1.909 178.163 176.300 -0.077 0.000 1.091 145 R CA 0.840 56.900 56.100 -0.067 0.000 1.004 145 R CB -0.722 29.514 30.300 -0.106 0.000 0.865 145 R HN 0.608 nan 8.270 nan 0.000 0.469 146 H N 0.583 119.604 119.070 -0.081 0.000 2.545 146 H HA -0.008 4.548 4.556 -0.000 0.000 0.282 146 H C 1.623 176.897 175.328 -0.090 0.000 1.020 146 H CA 0.668 56.661 56.048 -0.091 0.000 1.243 146 H CB 0.301 30.018 29.762 -0.074 0.000 1.377 146 H HN -0.064 nan 8.280 nan 0.000 0.581 147 V N 0.554 120.498 119.914 0.050 0.000 3.026 147 V HA -0.208 3.912 4.120 -0.000 0.000 0.265 147 V C 2.030 178.109 176.094 -0.026 0.000 1.121 147 V CA 1.347 63.651 62.300 0.007 0.000 1.142 147 V CB -0.295 31.523 31.823 -0.008 0.000 0.730 147 V HN 0.462 nan 8.190 nan 0.000 0.503 148 Q N -0.543 119.220 119.800 -0.063 0.000 2.204 148 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 148 Q C 2.218 178.133 176.000 -0.142 0.000 0.946 148 Q CA 0.517 56.252 55.803 -0.112 0.000 0.859 148 Q CB -0.087 28.552 28.738 -0.165 0.000 0.946 148 Q HN 0.499 nan 8.270 nan 0.000 0.474 149 K N 1.133 121.448 120.400 -0.142 0.000 2.211 149 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 149 K C 1.855 178.410 176.600 -0.075 0.000 1.047 149 K CA 1.111 57.306 56.287 -0.153 0.000 0.935 149 K CB -0.173 32.290 32.500 -0.061 0.000 0.728 149 K HN 0.250 nan 8.250 nan 0.000 0.452 150 R N 0.613 121.094 120.500 -0.032 0.000 2.056 150 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 150 R C 2.483 178.773 176.300 -0.017 0.000 1.149 150 R CA 1.175 57.266 56.100 -0.015 0.000 0.937 150 R CB -0.916 29.377 30.300 -0.011 0.000 0.835 150 R HN -0.089 nan 8.270 nan 0.000 0.430 151 V N 2.225 122.121 119.914 -0.029 0.000 2.313 151 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 151 V C 2.155 178.243 176.094 -0.010 0.000 1.070 151 V CA 2.062 64.350 62.300 -0.021 0.000 1.057 151 V CB -0.582 31.221 31.823 -0.034 0.000 0.653 151 V HN 0.364 nan 8.190 nan 0.000 0.450 152 K N -0.213 120.155 120.400 -0.053 0.000 2.007 152 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 152 K C 2.413 179.087 176.600 0.124 0.000 1.047 152 K CA 1.264 57.524 56.287 -0.045 0.000 0.937 152 K CB -0.316 31.975 32.500 -0.349 0.000 0.718 152 K HN 0.275 nan 8.250 nan 0.000 0.438 153 R N 0.893 121.456 120.500 0.105 0.000 2.117 153 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 153 R C 1.614 177.982 176.300 0.113 0.000 1.143 153 R CA 1.785 57.980 56.100 0.159 0.000 0.968 153 R CB -0.235 30.105 30.300 0.066 0.000 0.863 153 R HN 0.098 nan 8.270 nan 0.000 0.444 154 T N 0.422 115.020 114.554 0.073 0.000 3.085 154 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 154 T C 1.041 175.784 174.700 0.072 0.000 1.127 154 T CA 0.500 62.635 62.100 0.058 0.000 1.103 154 T CB -0.014 68.874 68.868 0.034 0.000 0.921 154 T HN 0.239 nan 8.240 nan 0.000 0.510 155 K N 2.170 122.630 120.400 0.100 0.000 2.942 155 K HA 0.178 4.498 4.320 -0.000 0.000 0.249 155 K C 0.547 177.211 176.600 0.107 0.000 0.911 155 K CA 0.151 56.502 56.287 0.107 0.000 1.100 155 K CB -0.883 31.708 32.500 0.151 0.000 0.952 155 K HN 0.240 nan 8.250 nan 0.000 0.467 156 A N 1.807 124.679 122.820 0.087 0.000 2.208 156 A HA -0.179 4.141 4.320 -0.000 0.000 0.277 156 A C 0.238 177.878 177.584 0.092 0.000 1.377 156 A CA 0.717 52.801 52.037 0.077 0.000 0.758 156 A CB -0.906 18.131 19.000 0.061 0.000 1.122 156 A HN 0.620 nan 8.150 nan 0.000 0.350 157 Q N -0.498 119.370 119.800 0.113 0.000 2.871 157 Q HA 0.191 4.530 4.340 -0.000 0.000 0.218 157 Q C 1.004 177.066 176.000 0.102 0.000 1.204 157 Q CA 0.836 56.710 55.803 0.118 0.000 0.922 157 Q CB -0.684 28.130 28.738 0.126 0.000 1.751 157 Q HN 1.028 nan 8.270 nan 0.000 0.476 158 A N 2.137 125.010 122.820 0.088 0.000 3.046 158 A HA 0.105 4.425 4.320 -0.000 0.000 0.259 158 A C 0.419 178.054 177.584 0.085 0.000 1.843 158 A CA -0.155 51.928 52.037 0.077 0.000 1.451 158 A CB -0.675 18.363 19.000 0.064 0.000 1.025 158 A HN 0.557 nan 8.150 nan 0.000 0.625 159 L N 2.155 123.436 121.223 0.097 0.000 2.565 159 L HA 0.025 4.365 4.340 -0.000 0.000 0.275 159 L C 0.478 177.400 176.870 0.087 0.000 1.137 159 L CA -0.266 54.643 54.840 0.115 0.000 0.915 159 L CB -0.259 41.873 42.059 0.122 0.000 1.232 159 L HN 0.653 nan 8.230 nan 0.000 0.473 160 E N 3.364 123.609 120.200 0.076 0.000 3.492 160 E HA -0.248 4.102 4.350 -0.000 0.000 0.314 160 E C 0.597 177.223 176.600 0.043 0.000 0.866 160 E CA 0.494 56.924 56.400 0.050 0.000 1.014 160 E CB 0.268 29.990 29.700 0.037 0.000 1.033 160 E HN 0.516 nan 8.360 nan 0.000 0.505 161 K N 1.882 122.301 120.400 0.033 0.000 2.360 161 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 161 K C 1.173 177.785 176.600 0.021 0.000 1.046 161 K CA 0.912 57.216 56.287 0.029 0.000 0.940 161 K CB -0.056 32.458 32.500 0.022 0.000 0.748 161 K HN 0.395 nan 8.250 nan 0.000 0.465 162 N N 0.927 119.633 118.700 0.010 0.000 2.290 162 N HA -0.017 4.723 4.740 -0.000 0.000 0.179 162 N C 1.894 177.390 175.510 -0.024 0.000 1.016 162 N CA 0.813 53.855 53.050 -0.012 0.000 0.871 162 N CB 0.018 38.492 38.487 -0.022 0.000 0.987 162 N HN 0.158 nan 8.380 nan 0.000 0.431 163 I N 2.032 122.595 120.570 -0.011 0.000 2.315 163 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 163 I C 2.122 178.308 176.117 0.115 0.000 1.117 163 I CA 1.126 62.418 61.300 -0.015 0.000 1.404 163 I CB -0.184 37.821 38.000 0.008 0.000 1.071 163 I HN 0.136 nan 8.210 nan 0.000 0.419 164 E N 0.982 121.247 120.200 0.109 0.000 2.017 164 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 164 E C 2.021 178.701 176.600 0.133 0.000 0.997 164 E CA 1.408 57.892 56.400 0.139 0.000 0.804 164 E CB -0.250 29.501 29.700 0.085 0.000 0.757 164 E HN 0.537 nan 8.360 nan 0.000 0.448 165 E N 0.968 121.206 120.200 0.063 0.000 2.130 165 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 165 E C 2.280 178.889 176.600 0.015 0.000 0.998 165 E CA 0.980 57.401 56.400 0.035 0.000 0.806 165 E CB -0.074 29.629 29.700 0.005 0.000 0.738 165 E HN 0.245 nan 8.360 nan 0.000 0.459 166 Q N 0.119 119.902 119.800 -0.028 0.000 2.014 166 Q HA -0.199 4.141 4.340 -0.000 0.000 0.207 166 Q C 2.194 178.104 176.000 -0.150 0.000 0.993 166 Q CA 1.461 57.180 55.803 -0.141 0.000 0.850 166 Q CB -0.558 28.018 28.738 -0.271 0.000 0.916 166 Q HN 0.300 nan 8.270 nan 0.000 0.417 167 F N 0.665 120.564 119.950 -0.085 0.000 2.027 167 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 167 F C 2.652 178.448 175.800 -0.007 0.000 1.129 167 F CA 1.528 59.506 58.000 -0.037 0.000 1.195 167 F CB -0.958 38.049 39.000 0.011 0.000 0.960 167 F HN -0.131 nan 8.300 nan 0.000 0.485 168 V N -0.924 119.115 119.914 0.210 0.000 2.317 168 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 168 V C 2.171 178.299 176.094 0.057 0.000 1.065 168 V CA 2.200 64.573 62.300 0.121 0.000 1.049 168 V CB -1.180 30.698 31.823 0.092 0.000 0.651 168 V HN 0.314 nan 8.190 nan 0.000 0.450 169 S N -1.676 114.034 115.700 0.018 0.000 2.500 169 S HA -0.182 4.288 4.470 -0.000 0.000 0.239 169 S C 1.421 176.001 174.600 -0.032 0.000 0.989 169 S CA 1.012 59.202 58.200 -0.017 0.000 0.951 169 S CB -0.132 63.042 63.200 -0.043 0.000 0.759 169 S HN 0.688 nan 8.310 nan 0.000 0.523 170 Q N -1.546 118.233 119.800 -0.035 0.000 3.367 170 Q HA -0.149 4.191 4.340 -0.000 0.000 0.180 170 Q C -0.232 175.692 176.000 -0.126 0.000 1.072 170 Q CA 1.253 57.027 55.803 -0.048 0.000 1.061 170 Q CB -0.922 27.801 28.738 -0.024 0.000 0.903 170 Q HN 0.466 nan 8.270 nan 0.000 1.058 171 R N 0.940 121.350 120.500 -0.150 0.000 2.500 171 R HA 0.691 5.031 4.340 -0.000 0.000 0.275 171 R C 0.604 176.722 176.300 -0.303 0.000 1.051 171 R CA -0.216 55.763 56.100 -0.201 0.000 1.088 171 R CB 0.710 30.915 30.300 -0.159 0.000 1.063 171 R HN 0.216 nan 8.270 nan 0.000 0.511 172 I N 2.120 122.472 120.570 -0.363 0.000 2.656 172 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 172 I C -0.691 175.190 176.117 -0.394 0.000 1.144 172 I CA -1.120 59.897 61.300 -0.471 0.000 1.038 172 I CB 2.160 39.758 38.000 -0.671 0.000 1.244 172 I HN 0.081 nan 8.210 nan 0.000 0.420 173 L N 4.660 125.682 121.223 -0.335 0.000 2.326 173 L HA 0.781 5.121 4.340 -0.000 0.000 0.278 173 L C 0.182 176.920 176.870 -0.220 0.000 1.092 173 L CA 0.090 54.788 54.840 -0.236 0.000 0.810 173 L CB 1.103 43.071 42.059 -0.151 0.000 1.153 173 L HN 0.832 nan 8.230 nan 0.000 0.439 174 A N 2.800 125.518 122.820 -0.170 0.000 2.605 174 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 174 A C -1.189 176.320 177.584 -0.124 0.000 1.062 174 A CA -0.549 51.422 52.037 -0.111 0.000 0.682 174 A CB 1.260 20.185 19.000 -0.124 0.000 1.278 174 A HN 0.708 nan 8.150 nan 0.000 0.410 175 C N 1.784 120.906 119.300 -0.298 0.000 2.401 175 C HA 0.870 5.330 4.460 -0.000 0.000 0.356 175 C C -0.081 174.600 174.990 -0.516 0.000 1.192 175 C CA -0.700 58.080 59.018 -0.397 0.000 2.028 175 C CB -0.130 27.388 27.740 -0.370 0.000 2.344 175 C HN 0.691 nan 8.230 nan 0.000 0.525 176 I N 2.361 122.746 120.570 -0.307 0.000 2.783 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.312 176 I C 0.165 176.159 176.117 -0.205 0.000 0.988 176 I CA -0.017 61.137 61.300 -0.244 0.000 1.182 176 I CB 1.644 39.560 38.000 -0.140 0.000 1.368 176 I HN 0.631 nan 8.210 nan 0.000 0.511 177 T N 1.699 116.164 114.554 -0.147 0.000 3.816 177 T HA 0.314 4.664 4.350 -0.000 0.000 0.232 177 T C -0.523 174.149 174.700 -0.047 0.000 1.125 177 T CA -0.465 61.608 62.100 -0.045 0.000 1.609 177 T CB 0.035 68.926 68.868 0.037 0.000 0.805 177 T HN 0.631 nan 8.240 nan 0.000 0.647 178 S N 1.267 116.934 115.700 -0.054 0.000 2.583 178 S HA 0.387 4.857 4.470 -0.000 0.000 0.294 178 S C -1.416 173.164 174.600 -0.034 0.000 1.121 178 S CA -0.838 57.336 58.200 -0.045 0.000 0.910 178 S CB 1.123 64.280 63.200 -0.072 0.000 1.102 178 S HN 0.427 nan 8.310 nan 0.000 0.451 179 R N 4.454 124.945 120.500 -0.014 0.000 2.248 179 R HA 0.257 4.597 4.340 -0.000 0.000 0.337 179 R C -1.894 174.406 176.300 -0.000 0.000 1.085 179 R CA -1.843 54.253 56.100 -0.006 0.000 0.934 179 R CB 0.629 30.933 30.300 0.005 0.000 1.034 179 R HN 0.467 nan 8.270 nan 0.000 0.465 180 P HA -0.136 nan 4.420 nan 0.000 0.215 180 P C 1.201 178.513 177.300 0.021 0.000 1.157 180 P CA 1.092 64.194 63.100 0.003 0.000 0.868 180 P CB 0.247 31.944 31.700 -0.006 0.000 0.788 181 G N -0.995 107.813 108.800 0.013 0.000 2.559 181 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 181 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 181 G C 1.483 176.398 174.900 0.025 0.000 1.126 181 G CA 0.550 45.660 45.100 0.017 0.000 0.778 181 G HN 0.241 nan 8.290 nan 0.000 0.543 182 Q N 0.043 119.862 119.800 0.032 0.000 2.481 182 Q HA 0.051 4.391 4.340 -0.000 0.000 0.219 182 Q C 2.650 178.698 176.000 0.080 0.000 0.920 182 Q CA 1.392 57.220 55.803 0.043 0.000 0.915 182 Q CB 0.186 28.942 28.738 0.031 0.000 1.057 182 Q HN 0.553 nan 8.270 nan 0.000 0.581 183 S N -1.787 113.961 115.700 0.080 0.000 2.526 183 S HA 0.350 4.820 4.470 -0.000 0.000 0.220 183 S C 1.424 176.099 174.600 0.125 0.000 1.017 183 S CA 0.644 58.912 58.200 0.114 0.000 0.930 183 S CB 1.109 64.337 63.200 0.047 0.000 0.856 183 S HN 0.421 nan 8.310 nan 0.000 0.497 184 G N 1.514 110.370 108.800 0.095 0.000 2.253 184 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 184 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 184 G C 0.318 175.229 174.900 0.017 0.000 0.998 184 G CA 0.257 45.407 45.100 0.083 0.000 0.621 184 G HN 0.614 nan 8.290 nan 0.000 0.524 185 R N 0.215 120.707 120.500 -0.013 0.000 2.527 185 R HA 0.825 5.165 4.340 -0.000 0.000 0.243 185 R C 0.191 176.455 176.300 -0.060 0.000 1.206 185 R CA 0.183 56.254 56.100 -0.048 0.000 1.134 185 R CB 0.931 31.187 30.300 -0.072 0.000 1.347 185 R HN 0.962 nan 8.270 nan 0.000 0.580 186 A N 1.204 123.962 122.820 -0.103 0.000 2.684 186 A HA 0.334 4.654 4.320 -0.000 0.000 0.289 186 A C -1.723 175.681 177.584 -0.301 0.000 1.139 186 A CA -0.848 51.103 52.037 -0.143 0.000 0.793 186 A CB 0.467 19.416 19.000 -0.086 0.000 1.334 186 A HN 0.534 nan 8.150 nan 0.000 0.408 187 D N 1.097 121.305 120.400 -0.320 0.000 2.350 187 D HA 0.705 5.345 4.640 -0.000 0.000 0.245 187 D C 0.222 176.237 176.300 -0.475 0.000 1.036 187 D CA 0.111 53.826 54.000 -0.475 0.000 0.848 187 D CB 2.245 42.888 40.800 -0.261 0.000 1.307 187 D HN 0.691 nan 8.370 nan 0.000 0.469 188 G N 0.201 108.591 108.800 -0.684 0.000 2.672 188 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 188 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 188 G C -1.521 173.355 174.900 -0.039 0.000 1.375 188 G CA -0.847 44.050 45.100 -0.338 0.000 0.890 188 G HN 0.339 nan 8.290 nan 0.000 0.476 189 Y N -0.515 119.854 120.300 0.114 0.000 2.387 189 Y HA 0.759 5.309 4.550 -0.000 0.000 0.330 189 Y C 0.166 176.123 175.900 0.094 0.000 1.133 189 Y CA -2.284 55.887 58.100 0.119 0.000 1.152 189 Y CB 0.703 39.214 38.460 0.085 0.000 1.215 189 Y HN 0.411 nan 8.280 nan 0.000 0.466 190 I N 4.171 124.896 120.570 0.257 0.000 2.496 190 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 190 I C 0.060 176.240 176.117 0.106 0.000 1.080 190 I CA -0.336 60.968 61.300 0.006 0.000 1.404 190 I CB 0.607 38.423 38.000 -0.307 0.000 1.403 190 I HN 0.542 nan 8.210 nan 0.000 0.539 191 L N 7.195 128.458 121.223 0.066 0.000 2.490 191 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 191 L C 0.441 177.307 176.870 -0.008 0.000 1.201 191 L CA 0.879 55.788 54.840 0.115 0.000 0.869 191 L CB 0.137 42.254 42.059 0.096 0.000 1.123 191 L HN 0.729 nan 8.230 nan 0.000 0.484 192 E N 0.901 121.113 120.200 0.021 0.000 2.368 192 E HA 0.315 4.665 4.350 -0.000 0.000 0.257 192 E C 0.504 177.106 176.600 0.002 0.000 1.022 192 E CA -0.505 55.890 56.400 -0.008 0.000 0.886 192 E CB 0.310 30.012 29.700 0.004 0.000 1.740 192 E HN 0.578 nan 8.360 nan 0.000 0.456 193 G N 1.611 110.415 108.800 0.007 0.000 3.725 193 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.331 193 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.331 193 G C 1.157 176.056 174.900 -0.001 0.000 0.871 193 G CA 2.025 47.128 45.100 0.005 0.000 0.725 193 G HN 0.614 nan 8.290 nan 0.000 1.346 194 K N 0.944 121.334 120.400 -0.015 0.000 2.030 194 K HA -0.280 4.040 4.320 -0.000 0.000 0.222 194 K C 2.717 179.310 176.600 -0.011 0.000 1.056 194 K CA 2.731 59.001 56.287 -0.028 0.000 0.957 194 K CB -0.449 32.018 32.500 -0.055 0.000 0.727 194 K HN 0.791 nan 8.250 nan 0.000 0.452 195 E N 0.513 120.694 120.200 -0.032 0.000 2.072 195 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 195 E C 2.327 178.897 176.600 -0.050 0.000 0.982 195 E CA 0.836 57.190 56.400 -0.076 0.000 0.803 195 E CB -0.442 29.163 29.700 -0.158 0.000 0.755 195 E HN 0.262 nan 8.360 nan 0.000 0.453 196 L N 2.171 123.403 121.223 0.015 0.000 1.941 196 L HA -0.275 4.065 4.340 -0.000 0.000 0.224 196 L C 2.213 179.094 176.870 0.018 0.000 1.081 196 L CA 2.488 57.346 54.840 0.031 0.000 0.784 196 L CB -0.704 41.359 42.059 0.008 0.000 0.894 196 L HN 0.111 nan 8.230 nan 0.000 0.436 197 E N -1.061 119.153 120.200 0.024 0.000 2.113 197 E HA -0.350 4.000 4.350 -0.000 0.000 0.210 197 E C 2.025 178.663 176.600 0.063 0.000 1.040 197 E CA 2.107 58.527 56.400 0.033 0.000 0.847 197 E CB -0.789 28.934 29.700 0.038 0.000 0.755 197 E HN 0.581 nan 8.360 nan 0.000 0.459 198 F N 1.009 120.910 119.950 -0.082 0.000 2.031 198 F HA -0.227 4.300 4.527 -0.000 0.000 0.295 198 F C 2.149 177.931 175.800 -0.029 0.000 1.133 198 F CA 1.362 59.306 58.000 -0.093 0.000 1.188 198 F CB -0.816 38.075 39.000 -0.181 0.000 0.974 198 F HN -0.070 nan 8.300 nan 0.000 0.473 199 Y N 1.088 120.937 120.300 -0.751 0.000 2.241 199 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 199 Y C 2.532 178.111 175.900 -0.536 0.000 1.166 199 Y CA 1.379 58.971 58.100 -0.847 0.000 1.203 199 Y CB -1.266 36.957 38.460 -0.394 0.000 0.977 199 Y HN 0.190 nan 8.280 nan 0.000 0.529 200 I N -0.469 120.017 120.570 -0.141 0.000 2.179 200 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 200 I C 2.462 178.486 176.117 -0.156 0.000 1.088 200 I CA 1.374 62.598 61.300 -0.126 0.000 1.357 200 I CB -0.442 37.517 38.000 -0.069 0.000 1.051 200 I HN 0.081 nan 8.210 nan 0.000 0.409 201 R N 0.829 121.253 120.500 -0.126 0.000 2.113 201 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 201 R C 2.312 178.518 176.300 -0.158 0.000 1.142 201 R CA 1.327 57.375 56.100 -0.088 0.000 0.953 201 R CB -0.374 29.929 30.300 0.005 0.000 0.860 201 R HN 0.231 nan 8.270 nan 0.000 0.438 202 K N 0.809 121.025 120.400 -0.307 0.000 2.113 202 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 202 K C 2.108 178.493 176.600 -0.358 0.000 1.047 202 K CA 1.315 57.341 56.287 -0.435 0.000 0.928 202 K CB -0.382 31.530 32.500 -0.979 0.000 0.716 202 K HN 0.280 nan 8.250 nan 0.000 0.446 203 L N 0.681 121.714 121.223 -0.317 0.000 2.072 203 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 203 L C 2.620 179.413 176.870 -0.128 0.000 1.079 203 L CA 1.030 55.746 54.840 -0.207 0.000 0.752 203 L CB -0.381 41.569 42.059 -0.181 0.000 0.906 203 L HN 0.216 nan 8.230 nan 0.000 0.436 204 Q N 0.009 119.743 119.800 -0.109 0.000 1.975 204 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 204 Q C 2.441 178.405 176.000 -0.060 0.000 0.990 204 Q CA 2.210 57.970 55.803 -0.071 0.000 0.845 204 Q CB -0.307 28.398 28.738 -0.056 0.000 0.913 204 Q HN 0.570 nan 8.270 nan 0.000 0.420 205 S N 0.657 116.321 115.700 -0.061 0.000 2.419 205 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 205 S C 1.844 176.418 174.600 -0.043 0.000 1.016 205 S CA 1.281 59.456 58.200 -0.042 0.000 0.974 205 S CB -0.201 62.980 63.200 -0.032 0.000 0.786 205 S HN 0.255 nan 8.310 nan 0.000 0.492 206 K N 1.487 121.846 120.400 -0.068 0.000 2.032 206 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 206 K C 2.042 178.622 176.600 -0.033 0.000 1.048 206 K CA 1.630 57.885 56.287 -0.053 0.000 0.927 206 K CB -0.128 32.322 32.500 -0.084 0.000 0.712 206 K HN 0.414 nan 8.250 nan 0.000 0.441 207 K N 0.629 121.005 120.400 -0.040 0.000 2.044 207 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 207 K C 0.810 177.396 176.600 -0.023 0.000 1.045 207 K CA 0.693 56.962 56.287 -0.030 0.000 0.951 207 K CB -0.013 32.466 32.500 -0.035 0.000 0.738 207 K HN 0.025 nan 8.250 nan 0.000 0.443 208 K N 0.000 120.385 120.400 -0.025 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 208 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543