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 3lwk_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXS AGPWKMVVWD EDGFQGRRHE FTAECPSVLE LGFETVRSLK DATA SEQUENCE VLSGAWVGFE HAGFQGQQYI LERGEYPSWD AWGGXXXXXA ERLTSFRPAA DATA SEQUENCE cANHRDSRLT IFEQENFLGK KGELSDDYPS LQAMGWEGNE VGSFHVHSGA DATA SEQUENCE WVCSQFPGYR GFQYVLEcDH HSGDYKHFRE WXXXXPTFQV QSIRRIQQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.606 174.600 0.010 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 9 A N 2.245 125.096 122.820 0.052 0.000 2.302 9 A HA 0.906 5.233 4.320 0.011 0.000 0.285 9 A C 0.816 178.450 177.584 0.083 0.000 1.105 9 A CA 0.021 52.100 52.037 0.071 0.000 0.816 9 A CB 0.318 19.375 19.000 0.095 0.000 1.067 9 A HN 0.949 nan 8.150 nan 0.000 0.489 10 G N -0.037 108.820 108.800 0.094 0.000 2.525 10 G HA2 0.573 4.540 3.960 0.011 0.000 0.287 10 G HA3 0.573 4.540 3.960 0.011 0.000 0.287 10 G C -2.598 172.398 174.900 0.159 0.000 1.350 10 G CA -1.261 43.899 45.100 0.101 0.000 1.039 10 G HN 0.584 nan 8.290 nan 0.000 0.513 11 P HA 0.110 nan 4.420 nan 0.000 0.272 11 P C -0.603 176.913 177.300 0.361 0.000 1.230 11 P CA -0.469 62.734 63.100 0.172 0.000 0.788 11 P CB 0.436 32.197 31.700 0.101 0.000 0.949 12 W N 2.232 123.610 121.300 0.130 0.000 2.223 12 W HA 0.257 4.924 4.660 0.012 0.000 0.334 12 W C 0.599 177.388 176.519 0.451 0.000 1.334 12 W CA 0.381 57.879 57.345 0.255 0.000 1.246 12 W CB -0.504 29.020 29.460 0.107 0.000 1.184 12 W HN 0.251 nan 8.180 nan 0.000 0.563 13 K N 3.314 124.147 120.400 0.720 0.000 2.569 13 K HA 0.457 4.784 4.320 0.011 0.000 0.259 13 K C -0.687 175.872 176.600 -0.067 0.000 0.932 13 K CA -0.860 55.633 56.287 0.343 0.000 0.833 13 K CB 2.188 34.783 32.500 0.160 0.000 1.340 13 K HN 0.535 nan 8.250 nan 0.000 0.429 14 M N -0.591 118.700 119.600 -0.515 0.000 2.593 14 M HA 0.698 5.185 4.480 0.011 0.000 0.290 14 M C -1.417 174.529 176.300 -0.590 0.000 1.244 14 M CA -1.070 53.832 55.300 -0.663 0.000 0.857 14 M CB 2.159 34.055 32.600 -1.173 0.000 1.738 14 M HN 0.164 nan 8.290 nan 0.000 0.461 15 V N 1.999 121.599 119.914 -0.522 0.000 2.638 15 V HA 0.761 4.888 4.120 0.011 0.000 0.306 15 V C -0.431 175.271 176.094 -0.654 0.000 1.052 15 V CA -0.734 61.148 62.300 -0.697 0.000 0.885 15 V CB 1.756 33.163 31.823 -0.694 0.000 0.999 15 V HN 0.835 nan 8.190 nan 0.000 0.424 16 V N 0.270 119.713 119.914 -0.785 0.000 2.815 16 V HA 0.750 4.877 4.120 0.011 0.000 0.314 16 V C -1.110 174.823 176.094 -0.268 0.000 1.064 16 V CA -0.544 61.540 62.300 -0.359 0.000 0.952 16 V CB 2.403 34.027 31.823 -0.331 0.000 1.020 16 V HN 0.850 nan 8.190 nan 0.000 0.439 17 W N 1.724 123.139 121.300 0.192 0.000 2.950 17 W HA 0.410 5.080 4.660 0.018 0.000 0.340 17 W C -0.117 176.545 176.519 0.239 0.000 1.139 17 W CA -0.326 57.165 57.345 0.243 0.000 1.188 17 W CB 2.524 32.096 29.460 0.186 0.000 1.426 17 W HN 0.868 nan 8.180 nan 0.000 0.531 18 D N -0.624 119.984 120.400 0.346 0.000 2.328 18 D HA 0.027 4.674 4.640 0.011 0.000 0.221 18 D C -0.021 176.367 176.300 0.147 0.000 1.072 18 D CA 0.557 54.664 54.000 0.180 0.000 0.850 18 D CB 0.429 41.159 40.800 -0.117 0.000 0.922 18 D HN 0.381 nan 8.370 nan 0.000 0.516 19 E N -0.069 120.232 120.200 0.169 0.000 2.392 19 E HA 0.280 4.637 4.350 0.011 0.000 0.269 19 E C -0.998 175.621 176.600 0.033 0.000 0.924 19 E CA -0.996 55.453 56.400 0.082 0.000 0.784 19 E CB 1.275 30.994 29.700 0.031 0.000 1.292 19 E HN -0.091 nan 8.360 nan 0.000 0.447 20 D N 0.008 120.388 120.400 -0.033 0.000 2.378 20 D HA 0.202 4.849 4.640 0.011 0.000 0.238 20 D C 0.883 176.983 176.300 -0.332 0.000 1.180 20 D CA 1.254 55.163 54.000 -0.152 0.000 0.895 20 D CB 0.473 41.188 40.800 -0.141 0.000 1.192 20 D HN 0.715 nan 8.370 nan 0.000 0.438 21 G N 1.106 109.526 108.800 -0.633 0.000 2.249 21 G HA2 -0.313 3.654 3.960 0.011 0.000 0.273 21 G HA3 -0.313 3.654 3.960 0.011 0.000 0.273 21 G C 0.313 174.611 174.900 -1.004 0.000 1.036 21 G CA 0.174 44.708 45.100 -0.943 0.000 0.824 21 G HN 0.487 nan 8.290 nan 0.000 0.504 22 F N -3.029 116.590 119.950 -0.551 0.000 3.058 22 F HA -0.192 4.341 4.527 0.011 0.000 0.295 22 F C 0.724 175.892 175.800 -1.053 0.000 0.875 22 F CA 1.120 58.256 58.000 -1.440 0.000 1.150 22 F CB -2.302 35.798 39.000 -1.499 0.000 1.175 22 F HN 0.615 nan 8.300 nan 0.000 0.599 23 Q N -0.275 119.300 119.800 -0.374 0.000 2.306 23 Q HA 0.740 5.087 4.340 0.011 0.000 0.269 23 Q C 0.944 177.030 176.000 0.142 0.000 1.053 23 Q CA -0.506 55.252 55.803 -0.075 0.000 0.879 23 Q CB 2.358 31.050 28.738 -0.077 0.000 1.344 23 Q HN 0.524 nan 8.270 nan 0.000 0.464 24 G N 0.647 109.534 108.800 0.144 0.000 2.542 24 G HA2 -0.251 3.716 3.960 0.011 0.000 0.235 24 G HA3 -0.251 3.716 3.960 0.011 0.000 0.235 24 G C -0.865 174.138 174.900 0.171 0.000 1.286 24 G CA -0.706 44.465 45.100 0.119 0.000 0.904 24 G HN 0.539 nan 8.290 nan 0.000 0.577 25 R N 0.418 120.921 120.500 0.006 0.000 2.543 25 R HA 0.476 4.822 4.340 0.011 0.000 0.277 25 R C 0.757 177.118 176.300 0.102 0.000 1.074 25 R CA 0.031 56.075 56.100 -0.094 0.000 1.076 25 R CB 0.816 30.755 30.300 -0.601 0.000 0.993 25 R HN 0.671 nan 8.270 nan 0.000 0.459 26 R N 1.725 122.308 120.500 0.138 0.000 2.750 26 R HA 0.335 4.682 4.340 0.011 0.000 0.281 26 R C -1.553 174.710 176.300 -0.062 0.000 0.972 26 R CA -0.753 55.231 56.100 -0.194 0.000 0.912 26 R CB 1.570 31.640 30.300 -0.383 0.000 1.187 26 R HN 0.743 nan 8.270 nan 0.000 0.464 27 H N 0.789 119.541 119.070 -0.531 0.000 3.026 27 H HA 0.215 4.776 4.556 0.008 0.000 0.352 27 H C -1.683 173.062 175.328 -0.971 0.000 1.090 27 H CA -0.538 55.106 56.048 -0.673 0.000 1.268 27 H CB 1.831 31.070 29.762 -0.871 0.000 1.816 27 H HN 0.662 nan 8.280 nan 0.000 0.518 28 E N 3.966 123.601 120.200 -0.942 0.000 2.191 28 E HA 0.346 4.703 4.350 0.011 0.000 0.278 28 E C -1.271 174.981 176.600 -0.581 0.000 0.972 28 E CA -0.724 55.228 56.400 -0.747 0.000 0.804 28 E CB 0.845 30.260 29.700 -0.475 0.000 1.110 28 E HN 0.286 nan 8.360 nan 0.000 0.394 29 F N 1.612 121.431 119.950 -0.219 0.000 2.469 29 F HA 0.270 4.800 4.527 0.005 0.000 0.332 29 F C 1.155 176.986 175.800 0.052 0.000 1.103 29 F CA -0.856 57.093 58.000 -0.085 0.000 0.979 29 F CB 2.146 41.034 39.000 -0.187 0.000 1.137 29 F HN 0.509 nan 8.300 nan 0.000 0.463 30 T N -1.212 113.592 114.554 0.417 0.000 3.040 30 T HA 0.764 5.121 4.350 0.011 0.000 0.266 30 T C 0.116 175.092 174.700 0.460 0.000 1.005 30 T CA 0.213 62.580 62.100 0.444 0.000 0.906 30 T CB -0.012 69.000 68.868 0.241 0.000 1.082 30 T HN 0.697 nan 8.240 nan 0.000 0.531 31 A N 1.568 124.681 122.820 0.489 0.000 2.588 31 A HA 0.680 5.007 4.320 0.011 0.000 0.290 31 A C -0.756 177.032 177.584 0.341 0.000 1.136 31 A CA -1.104 51.119 52.037 0.310 0.000 0.681 31 A CB 0.872 19.970 19.000 0.162 0.000 1.282 31 A HN 0.504 nan 8.150 nan 0.000 0.421 32 E N -0.694 119.628 120.200 0.203 0.000 2.418 32 E HA 0.312 4.669 4.350 0.011 0.000 0.261 32 E C -0.357 176.299 176.600 0.092 0.000 1.070 32 E CA -0.185 56.346 56.400 0.218 0.000 0.931 32 E CB 0.848 30.639 29.700 0.152 0.000 0.954 32 E HN 0.740 nan 8.360 nan 0.000 0.439 33 C N 4.558 123.870 119.300 0.020 0.000 2.344 33 C HA 0.388 4.854 4.460 0.011 0.000 0.326 33 C C -1.758 173.171 174.990 -0.102 0.000 1.201 33 C CA -1.837 57.058 59.018 -0.205 0.000 1.410 33 C CB 1.155 28.398 27.740 -0.828 0.000 2.070 33 C HN 0.718 nan 8.230 nan 0.000 0.445 34 P HA 0.071 nan 4.420 nan 0.000 0.236 34 P C 0.094 177.105 177.300 -0.482 0.000 1.177 34 P CA 0.923 63.632 63.100 -0.652 0.000 0.773 34 P CB 0.396 31.852 31.700 -0.406 0.000 0.878 35 S N -0.620 114.927 115.700 -0.254 0.000 2.582 35 S HA 0.198 4.675 4.470 0.011 0.000 0.296 35 S C 0.547 175.105 174.600 -0.070 0.000 1.118 35 S CA -0.524 57.584 58.200 -0.153 0.000 0.947 35 S CB 0.628 63.750 63.200 -0.129 0.000 1.131 35 S HN -0.147 nan 8.310 nan 0.000 0.453 36 V N 4.653 124.574 119.914 0.012 0.000 2.759 36 V HA 0.031 4.158 4.120 0.011 0.000 0.256 36 V C 1.877 177.995 176.094 0.039 0.000 1.080 36 V CA 1.436 63.754 62.300 0.031 0.000 1.101 36 V CB -1.085 30.824 31.823 0.144 0.000 0.698 36 V HN 0.824 nan 8.190 nan 0.000 0.477 37 L N 0.122 121.378 121.223 0.054 0.000 2.191 37 L HA -0.105 4.242 4.340 0.011 0.000 0.212 37 L C 2.730 179.623 176.870 0.039 0.000 1.103 37 L CA 1.851 56.733 54.840 0.071 0.000 0.769 37 L CB -0.823 41.264 42.059 0.047 0.000 0.908 37 L HN 0.381 nan 8.230 nan 0.000 0.438 38 E N 0.372 120.568 120.200 -0.007 0.000 2.401 38 E HA -0.142 4.215 4.350 0.011 0.000 0.199 38 E C 2.041 178.631 176.600 -0.017 0.000 1.023 38 E CA 0.653 57.042 56.400 -0.017 0.000 0.859 38 E CB -0.002 29.673 29.700 -0.042 0.000 0.780 38 E HN 0.559 nan 8.360 nan 0.000 0.523 39 L N -0.912 120.288 121.223 -0.040 0.000 2.558 39 L HA 0.147 4.494 4.340 0.011 0.000 0.225 39 L C 1.579 178.517 176.870 0.114 0.000 1.128 39 L CA 0.462 55.266 54.840 -0.060 0.000 0.868 39 L CB 0.057 41.901 42.059 -0.358 0.000 1.006 39 L HN 0.274 nan 8.230 nan 0.000 0.454 40 G N -0.567 108.321 108.800 0.147 0.000 2.175 40 G HA2 -0.274 3.693 3.960 0.011 0.000 0.244 40 G HA3 -0.274 3.693 3.960 0.011 0.000 0.244 40 G C 0.146 175.208 174.900 0.269 0.000 0.982 40 G CA -0.518 44.689 45.100 0.178 0.000 0.641 40 G HN 0.093 nan 8.290 nan 0.000 0.527 41 F N 1.402 121.364 119.950 0.019 0.000 2.506 41 F HA 0.430 4.965 4.527 0.014 0.000 0.351 41 F C 1.683 177.510 175.800 0.046 0.000 1.136 41 F CA 0.155 58.178 58.000 0.039 0.000 1.298 41 F CB 0.730 39.760 39.000 0.049 0.000 1.145 41 F HN 0.174 nan 8.300 nan 0.000 0.593 42 E N -0.190 120.104 120.200 0.157 0.000 2.307 42 E HA 0.056 4.413 4.350 0.011 0.000 0.195 42 E C 0.367 177.056 176.600 0.148 0.000 0.975 42 E CA 0.518 56.988 56.400 0.117 0.000 0.878 42 E CB 0.611 30.344 29.700 0.055 0.000 0.845 42 E HN 0.543 nan 8.360 nan 0.000 0.488 43 T N -0.480 114.192 114.554 0.196 0.000 2.786 43 T HA 0.329 4.686 4.350 0.011 0.000 0.316 43 T C -1.911 172.980 174.700 0.318 0.000 1.503 43 T CA -0.656 61.575 62.100 0.217 0.000 1.019 43 T CB 1.798 70.762 68.868 0.160 0.000 1.415 43 T HN -0.198 nan 8.240 nan 0.000 0.496 44 V N 4.445 124.555 119.914 0.327 0.000 2.378 44 V HA 0.547 4.674 4.120 0.011 0.000 0.288 44 V C 0.826 177.178 176.094 0.430 0.000 1.016 44 V CA -0.523 62.004 62.300 0.377 0.000 0.840 44 V CB 1.536 33.572 31.823 0.355 0.000 0.994 44 V HN 0.872 nan 8.190 nan 0.000 0.431 45 R N 2.172 122.932 120.500 0.433 0.000 2.344 45 R HA 0.277 4.624 4.340 0.011 0.000 0.209 45 R C 0.337 176.922 176.300 0.475 0.000 0.886 45 R CA 0.422 56.787 56.100 0.443 0.000 1.040 45 R CB 1.007 31.462 30.300 0.259 0.000 1.114 45 R HN 0.760 nan 8.270 nan 0.000 0.547 46 S N 0.303 116.302 115.700 0.500 0.000 2.588 46 S HA 0.653 5.130 4.470 0.011 0.000 0.269 46 S C -1.148 173.855 174.600 0.672 0.000 1.157 46 S CA -1.065 57.431 58.200 0.493 0.000 0.824 46 S CB 1.943 65.141 63.200 -0.003 0.000 1.126 46 S HN 0.127 nan 8.310 nan 0.000 0.464 47 L N -1.883 119.794 121.223 0.757 0.000 2.775 47 L HA 0.839 5.186 4.340 0.011 0.000 0.263 47 L C -1.702 175.548 176.870 0.633 0.000 1.017 47 L CA -0.888 54.319 54.840 0.611 0.000 0.891 47 L CB 1.518 43.645 42.059 0.113 0.000 1.482 47 L HN 0.790 nan 8.230 nan 0.000 0.410 48 K N 0.957 121.603 120.400 0.411 0.000 2.427 48 K HA 0.757 5.084 4.320 0.011 0.000 0.252 48 K C -1.591 175.034 176.600 0.042 0.000 0.931 48 K CA -0.924 55.507 56.287 0.240 0.000 0.793 48 K CB 2.887 35.451 32.500 0.107 0.000 1.211 48 K HN 0.478 nan 8.250 nan 0.000 0.426 49 V N 5.314 125.285 119.914 0.096 0.000 2.333 49 V HA 0.158 4.285 4.120 0.011 0.000 0.274 49 V C 0.988 177.095 176.094 0.022 0.000 1.028 49 V CA -0.314 61.978 62.300 -0.014 0.000 0.851 49 V CB 0.835 32.703 31.823 0.075 0.000 1.000 49 V HN 0.751 nan 8.190 nan 0.000 0.456 50 L N 2.960 124.178 121.223 -0.009 0.000 2.249 50 L HA 0.251 4.598 4.340 0.011 0.000 0.207 50 L C 0.959 177.858 176.870 0.049 0.000 1.090 50 L CA 0.831 55.681 54.840 0.017 0.000 0.802 50 L CB 0.305 42.367 42.059 0.006 0.000 0.947 50 L HN 0.665 nan 8.230 nan 0.000 0.453 51 S N -0.902 114.854 115.700 0.093 0.000 2.562 51 S HA 0.591 5.067 4.470 0.011 0.000 0.274 51 S C -0.349 174.232 174.600 -0.031 0.000 1.160 51 S CA 0.082 58.337 58.200 0.092 0.000 0.933 51 S CB 1.329 64.660 63.200 0.220 0.000 1.100 51 S HN 0.536 nan 8.310 nan 0.000 0.468 52 G N 2.344 110.846 108.800 -0.496 0.000 2.660 52 G HA2 0.429 4.396 3.960 0.011 0.000 0.215 52 G HA3 0.429 4.396 3.960 0.011 0.000 0.215 52 G C -0.257 174.122 174.900 -0.869 0.000 1.345 52 G CA -0.210 43.930 45.100 -1.600 0.000 0.877 52 G HN 1.909 nan 8.290 nan 0.000 0.549 53 A N -1.198 120.904 122.820 -1.196 0.000 2.393 53 A HA 0.811 5.138 4.320 0.011 0.000 0.306 53 A C -1.098 176.250 177.584 -0.392 0.000 1.050 53 A CA -0.187 51.580 52.037 -0.450 0.000 0.724 53 A CB 1.147 19.931 19.000 -0.361 0.000 1.248 53 A HN 1.371 nan 8.150 nan 0.000 0.424 54 W N 0.721 121.947 121.300 -0.124 0.000 2.882 54 W HA 0.605 5.268 4.660 0.005 0.000 0.345 54 W C -0.794 175.730 176.519 0.008 0.000 1.125 54 W CA -0.596 56.757 57.345 0.012 0.000 1.167 54 W CB 2.108 31.604 29.460 0.060 0.000 1.431 54 W HN 0.460 nan 8.180 nan 0.000 0.543 55 V N 2.401 122.469 119.914 0.256 0.000 2.384 55 V HA 0.755 4.882 4.120 0.011 0.000 0.287 55 V C 0.373 176.458 176.094 -0.015 0.000 1.020 55 V CA -0.820 61.482 62.300 0.003 0.000 0.850 55 V CB 0.845 32.585 31.823 -0.138 0.000 0.987 55 V HN 0.675 nan 8.190 nan 0.000 0.436 56 G N 3.237 111.939 108.800 -0.164 0.000 2.400 56 G HA2 0.696 4.663 3.960 0.011 0.000 0.301 56 G HA3 0.696 4.663 3.960 0.011 0.000 0.301 56 G C -1.248 173.329 174.900 -0.539 0.000 1.154 56 G CA -0.274 44.633 45.100 -0.323 0.000 0.852 56 G HN 0.432 nan 8.290 nan 0.000 0.511 57 F N -0.463 119.338 119.950 -0.247 0.000 2.540 57 F HA 0.353 4.887 4.527 0.011 0.000 0.317 57 F C 1.289 176.997 175.800 -0.153 0.000 1.104 57 F CA -0.845 57.085 58.000 -0.116 0.000 0.913 57 F CB 2.704 41.673 39.000 -0.052 0.000 1.170 57 F HN 0.680 nan 8.300 nan 0.000 0.450 58 E N 1.463 121.707 120.200 0.073 0.000 2.058 58 E HA -0.166 4.191 4.350 0.011 0.000 0.194 58 E C -0.304 176.205 176.600 -0.152 0.000 0.997 58 E CA 1.419 57.772 56.400 -0.079 0.000 0.801 58 E CB 0.081 29.605 29.700 -0.294 0.000 0.746 58 E HN 0.718 nan 8.360 nan 0.000 0.450 59 H N -1.144 117.964 119.070 0.063 0.000 2.595 59 H HA 0.534 5.097 4.556 0.011 0.000 0.346 59 H C -0.283 174.992 175.328 -0.087 0.000 1.181 59 H CA -0.761 55.282 56.048 -0.007 0.000 1.242 59 H CB 1.610 31.367 29.762 -0.008 0.000 1.652 59 H HN 0.236 nan 8.280 nan 0.000 0.548 60 A N 0.623 123.454 122.820 0.019 0.000 2.536 60 A HA 0.347 4.674 4.320 0.011 0.000 0.234 60 A C 1.453 178.883 177.584 -0.257 0.000 1.076 60 A CA 0.544 52.487 52.037 -0.156 0.000 0.769 60 A CB -1.008 17.915 19.000 -0.127 0.000 1.020 60 A HN 1.235 nan 8.150 nan 0.000 0.508 61 G N -0.561 107.928 108.800 -0.518 0.000 2.160 61 G HA2 -0.054 3.912 3.960 0.011 0.000 0.251 61 G HA3 -0.054 3.912 3.960 0.011 0.000 0.251 61 G C 0.286 174.838 174.900 -0.580 0.000 1.008 61 G CA 0.414 45.161 45.100 -0.588 0.000 0.724 61 G HN 1.895 nan 8.290 nan 0.000 0.514 62 F N -2.160 117.530 119.950 -0.432 0.000 3.074 62 F HA -0.180 4.352 4.527 0.008 0.000 0.287 62 F C 0.746 176.180 175.800 -0.609 0.000 0.932 62 F CA 1.066 58.437 58.000 -1.048 0.000 0.995 62 F CB -2.162 36.142 39.000 -1.160 0.000 0.966 62 F HN 0.481 nan 8.300 nan 0.000 0.721 63 Q N 0.187 119.949 119.800 -0.064 0.000 2.351 63 Q HA 0.810 5.157 4.340 0.011 0.000 0.273 63 Q C 0.878 177.034 176.000 0.259 0.000 1.077 63 Q CA -0.031 55.851 55.803 0.132 0.000 0.843 63 Q CB 2.097 30.904 28.738 0.116 0.000 1.367 63 Q HN 0.623 nan 8.270 nan 0.000 0.449 64 G N 1.013 109.959 108.800 0.243 0.000 2.587 64 G HA2 -0.182 3.785 3.960 0.011 0.000 0.212 64 G HA3 -0.182 3.785 3.960 0.011 0.000 0.212 64 G C -0.811 174.102 174.900 0.022 0.000 1.327 64 G CA -0.807 44.352 45.100 0.099 0.000 0.898 64 G HN 0.438 nan 8.290 nan 0.000 0.551 65 Q N 0.738 120.473 119.800 -0.110 0.000 2.349 65 Q HA 0.243 4.590 4.340 0.011 0.000 0.287 65 Q C 0.625 176.352 176.000 -0.455 0.000 1.044 65 Q CA 0.699 56.347 55.803 -0.258 0.000 0.918 65 Q CB 0.525 29.102 28.738 -0.269 0.000 1.242 65 Q HN 0.600 nan 8.270 nan 0.000 0.405 66 Q N 1.711 121.146 119.800 -0.609 0.000 2.266 66 Q HA 0.508 4.855 4.340 0.011 0.000 0.261 66 Q C -1.202 174.256 176.000 -0.904 0.000 0.985 66 Q CA -0.452 54.929 55.803 -0.704 0.000 0.873 66 Q CB 1.375 29.839 28.738 -0.457 0.000 1.306 66 Q HN 0.424 nan 8.270 nan 0.000 0.447 67 Y N 0.861 120.999 120.300 -0.270 0.000 2.346 67 Y HA 0.362 4.918 4.550 0.011 0.000 0.332 67 Y C -0.556 175.277 175.900 -0.112 0.000 0.985 67 Y CA -1.017 57.023 58.100 -0.101 0.000 1.112 67 Y CB 1.091 39.542 38.460 -0.014 0.000 1.170 67 Y HN 0.541 nan 8.280 nan 0.000 0.447 68 I N 4.982 125.600 120.570 0.080 0.000 2.471 68 I HA 0.279 4.456 4.170 0.011 0.000 0.286 68 I C -0.983 175.216 176.117 0.137 0.000 1.079 68 I CA -0.271 61.065 61.300 0.060 0.000 1.398 68 I CB 0.140 38.152 38.000 0.021 0.000 1.403 68 I HN 0.523 nan 8.210 nan 0.000 0.530 69 L N 8.070 129.364 121.223 0.119 0.000 2.384 69 L HA 0.480 4.827 4.340 0.011 0.000 0.261 69 L C -0.105 176.872 176.870 0.178 0.000 1.024 69 L CA -0.487 54.431 54.840 0.131 0.000 0.899 69 L CB 0.673 42.712 42.059 -0.034 0.000 1.243 69 L HN 0.588 nan 8.230 nan 0.000 0.449 70 E N 1.705 122.035 120.200 0.216 0.000 2.292 70 E HA 0.439 4.796 4.350 0.011 0.000 0.258 70 E C -0.290 176.411 176.600 0.169 0.000 1.115 70 E CA -0.978 55.489 56.400 0.112 0.000 0.929 70 E CB 1.071 30.785 29.700 0.023 0.000 1.161 70 E HN 0.346 nan 8.360 nan 0.000 0.453 71 R N 0.587 121.120 120.500 0.055 0.000 2.504 71 R HA 0.295 4.642 4.340 0.011 0.000 0.291 71 R C 0.213 176.546 176.300 0.056 0.000 0.974 71 R CA 0.862 56.994 56.100 0.055 0.000 1.077 71 R CB -0.027 30.265 30.300 -0.012 0.000 0.926 71 R HN 0.694 nan 8.270 nan 0.000 0.407 72 G N 1.847 110.699 108.800 0.087 0.000 2.350 72 G HA2 -0.026 3.941 3.960 0.011 0.000 0.282 72 G HA3 -0.026 3.941 3.960 0.011 0.000 0.282 72 G C -1.626 173.299 174.900 0.042 0.000 1.314 72 G CA -0.941 44.149 45.100 -0.016 0.000 0.915 72 G HN 0.480 nan 8.290 nan 0.000 0.499 73 E N -0.418 119.718 120.200 -0.106 0.000 2.187 73 E HA 0.540 4.897 4.350 0.011 0.000 0.268 73 E C -1.606 175.020 176.600 0.043 0.000 0.896 73 E CA -0.549 55.876 56.400 0.042 0.000 0.766 73 E CB 2.253 31.935 29.700 -0.030 0.000 1.142 73 E HN 0.431 nan 8.360 nan 0.000 0.408 74 Y N 2.503 123.041 120.300 0.396 0.000 2.749 74 Y HA 0.210 4.767 4.550 0.012 0.000 0.343 74 Y C -1.725 174.349 175.900 0.289 0.000 1.015 74 Y CA -1.893 56.416 58.100 0.348 0.000 1.270 74 Y CB 1.282 40.022 38.460 0.466 0.000 1.097 74 Y HN 0.468 nan 8.280 nan 0.000 0.571 75 P HA -0.023 nan 4.420 nan 0.000 0.231 75 P C 0.039 177.157 177.300 -0.303 0.000 1.168 75 P CA 0.847 63.708 63.100 -0.397 0.000 0.779 75 P CB 0.707 32.188 31.700 -0.365 0.000 0.844 76 S N -1.858 113.713 115.700 -0.215 0.000 2.672 76 S HA 0.231 4.708 4.470 0.011 0.000 0.271 76 S C 0.748 174.956 174.600 -0.654 0.000 1.171 76 S CA -0.889 57.123 58.200 -0.313 0.000 0.817 76 S CB -0.300 62.662 63.200 -0.396 0.000 1.150 76 S HN 0.199 nan 8.310 nan 0.000 0.478 77 W N 1.726 122.517 121.300 -0.848 0.000 2.392 77 W HA -0.057 4.610 4.660 0.010 0.000 0.279 77 W C 0.813 176.565 176.519 -1.278 0.000 1.225 77 W CA 1.798 58.106 57.345 -1.728 0.000 1.233 77 W CB -1.253 27.689 29.460 -0.864 0.000 1.122 77 W HN 0.891 nan 8.180 nan 0.000 0.561 78 D N 1.791 121.365 120.400 -1.377 0.000 2.263 78 D HA -0.170 4.477 4.640 0.011 0.000 0.208 78 D C 2.009 178.022 176.300 -0.478 0.000 0.971 78 D CA 1.834 55.241 54.000 -0.989 0.000 0.867 78 D CB -0.790 39.369 40.800 -1.068 0.000 0.929 78 D HN 0.220 nan 8.370 nan 0.000 0.492 79 A N 0.023 122.601 122.820 -0.404 0.000 2.066 79 A HA 0.051 4.378 4.320 0.011 0.000 0.218 79 A C 1.823 179.567 177.584 0.267 0.000 1.157 79 A CA 1.262 53.261 52.037 -0.063 0.000 0.670 79 A CB -0.978 18.048 19.000 0.044 0.000 0.804 79 A HN 0.579 nan 8.150 nan 0.000 0.453 80 W N -2.829 118.619 121.300 0.246 0.000 2.842 80 W HA 0.448 5.117 4.660 0.014 0.000 0.267 80 W C 1.351 177.950 176.519 0.133 0.000 1.219 80 W CA 0.473 57.947 57.345 0.214 0.000 1.458 80 W CB -0.307 29.177 29.460 0.039 0.000 1.006 80 W HN 0.071 nan 8.180 nan 0.000 0.603 81 G N 0.818 109.632 108.800 0.023 0.000 3.192 81 G HA2 0.342 4.309 3.960 0.011 0.000 0.239 81 G HA3 0.342 4.309 3.960 0.011 0.000 0.239 81 G C 0.821 175.894 174.900 0.288 0.000 1.084 81 G CA 0.074 45.299 45.100 0.208 0.000 0.784 81 G HN 0.377 nan 8.290 nan 0.000 0.540 89 E N 0.557 120.418 120.200 -0.566 0.000 2.265 89 E HA -0.082 4.274 4.350 0.011 0.000 0.196 89 E C 1.148 177.758 176.600 0.018 0.000 0.996 89 E CA 0.895 56.949 56.400 -0.577 0.000 0.832 89 E CB -0.004 29.248 29.700 -0.746 0.000 0.756 89 E HN 0.559 nan 8.360 nan 0.000 0.491 90 R N 0.806 121.337 120.500 0.052 0.000 2.255 90 R HA 0.363 4.710 4.340 0.011 0.000 0.326 90 R C -1.396 174.967 176.300 0.105 0.000 0.986 90 R CA -0.554 55.608 56.100 0.103 0.000 0.847 90 R CB 0.401 30.732 30.300 0.051 0.000 1.111 90 R HN -0.027 nan 8.270 nan 0.000 0.452 91 L N 3.871 125.135 121.223 0.068 0.000 2.404 91 L HA 0.370 4.717 4.340 0.011 0.000 0.272 91 L C -0.006 176.807 176.870 -0.095 0.000 0.980 91 L CA 0.132 54.886 54.840 -0.143 0.000 0.836 91 L CB 2.399 44.201 42.059 -0.429 0.000 1.238 91 L HN 0.761 nan 8.230 nan 0.000 0.408 92 T N -0.712 113.731 114.554 -0.185 0.000 2.964 92 T HA 0.220 4.577 4.350 0.011 0.000 0.250 92 T C 0.309 174.897 174.700 -0.187 0.000 0.982 92 T CA 0.522 62.571 62.100 -0.085 0.000 0.959 92 T CB 0.458 69.317 68.868 -0.014 0.000 1.141 92 T HN 0.584 nan 8.240 nan 0.000 0.494 93 S N 0.552 116.003 115.700 -0.416 0.000 2.627 93 S HA 0.839 5.315 4.470 0.011 0.000 0.283 93 S C -1.719 172.609 174.600 -0.454 0.000 1.127 93 S CA -0.860 57.137 58.200 -0.338 0.000 0.863 93 S CB 1.852 64.793 63.200 -0.432 0.000 1.121 93 S HN 0.109 nan 8.310 nan 0.000 0.479 94 F N 0.287 120.447 119.950 0.351 0.000 2.628 94 F HA 0.716 5.250 4.527 0.011 0.000 0.309 94 F C -0.126 175.981 175.800 0.512 0.000 1.108 94 F CA -0.667 57.579 58.000 0.410 0.000 0.971 94 F CB 2.393 41.468 39.000 0.126 0.000 1.279 94 F HN 0.967 nan 8.300 nan 0.000 0.441 95 R N 1.462 122.360 120.500 0.664 0.000 2.668 95 R HA 0.688 5.035 4.340 0.011 0.000 0.272 95 R C -3.527 172.863 176.300 0.150 0.000 1.019 95 R CA -2.151 54.139 56.100 0.316 0.000 0.894 95 R CB 2.251 32.490 30.300 -0.102 0.000 1.228 95 R HN 0.167 nan 8.270 nan 0.000 0.460 96 P HA 0.059 nan 4.420 nan 0.000 0.271 96 P C -0.502 176.729 177.300 -0.116 0.000 1.216 96 P CA -0.178 62.602 63.100 -0.533 0.000 0.776 96 P CB 0.927 32.318 31.700 -0.516 0.000 0.881 97 A N 3.222 126.013 122.820 -0.048 0.000 2.990 97 A HA 0.388 4.715 4.320 0.011 0.000 0.282 97 A C 1.635 179.333 177.584 0.191 0.000 1.688 97 A CA 0.210 52.275 52.037 0.047 0.000 1.391 97 A CB -1.142 17.852 19.000 -0.010 0.000 1.112 97 A HN 0.552 nan 8.150 nan 0.000 0.588 98 A N 0.464 123.347 122.820 0.105 0.000 1.972 98 A HA -0.144 4.182 4.320 0.011 0.000 0.219 98 A C 1.847 179.467 177.584 0.060 0.000 1.169 98 A CA 1.890 53.950 52.037 0.039 0.000 0.635 98 A CB -0.596 18.364 19.000 -0.066 0.000 0.810 98 A HN 0.733 nan 8.150 nan 0.000 0.446 99 c N -0.362 118.292 118.600 0.089 0.000 2.576 99 c HA 0.487 5.064 4.570 0.011 0.000 0.267 99 c C 1.645 175.805 174.090 0.116 0.000 1.364 99 c CA -0.647 55.736 56.329 0.091 0.000 1.723 99 c CB -1.951 40.619 42.510 0.101 0.000 1.778 99 c HN 0.649 nan 8.230 nan 0.000 0.572 100 A N 2.273 125.193 122.820 0.166 0.000 2.566 100 A HA 0.303 4.630 4.320 0.011 0.000 0.245 100 A C 0.339 178.007 177.584 0.140 0.000 1.056 100 A CA 0.944 53.050 52.037 0.116 0.000 0.757 100 A CB -0.096 18.949 19.000 0.075 0.000 0.979 100 A HN 0.591 nan 8.150 nan 0.000 0.508 101 N N 0.884 119.621 118.700 0.062 0.000 3.151 101 N HA 0.004 4.751 4.740 0.011 0.000 0.219 101 N C 0.417 175.945 175.510 0.031 0.000 1.434 101 N CA -0.406 52.689 53.050 0.074 0.000 0.767 101 N CB -0.005 38.527 38.487 0.074 0.000 1.564 101 N HN 0.784 nan 8.380 nan 0.000 0.612 102 H N 2.013 121.041 119.070 -0.071 0.000 2.353 102 H HA 0.002 4.565 4.556 0.011 0.000 0.298 102 H C 0.772 176.046 175.328 -0.090 0.000 1.103 102 H CA 1.740 57.714 56.048 -0.125 0.000 1.293 102 H CB 0.645 30.343 29.762 -0.107 0.000 1.372 102 H HN 0.427 nan 8.280 nan 0.000 0.501 103 R N -0.078 120.454 120.500 0.054 0.000 2.276 103 R HA -0.054 4.293 4.340 0.011 0.000 0.203 103 R C 0.302 176.604 176.300 0.004 0.000 1.017 103 R CA 0.869 56.979 56.100 0.016 0.000 1.010 103 R CB 0.202 30.534 30.300 0.054 0.000 0.900 103 R HN 0.169 nan 8.270 nan 0.000 0.469 104 D N 0.337 120.744 120.400 0.011 0.000 3.010 104 D HA 0.130 4.777 4.640 0.011 0.000 0.347 104 D C -1.170 175.169 176.300 0.064 0.000 1.340 104 D CA -0.124 53.903 54.000 0.045 0.000 0.858 104 D CB 0.440 41.274 40.800 0.057 0.000 1.111 104 D HN -0.184 nan 8.370 nan 0.000 0.482 105 S N 0.709 116.434 115.700 0.043 0.000 2.473 105 S HA 0.635 5.112 4.470 0.011 0.000 0.307 105 S C -0.431 174.437 174.600 0.448 0.000 1.094 105 S CA -0.775 57.508 58.200 0.138 0.000 1.070 105 S CB 2.047 65.040 63.200 -0.345 0.000 1.019 105 S HN 0.322 nan 8.310 nan 0.000 0.480 106 R N 2.199 123.083 120.500 0.639 0.000 2.548 106 R HA 0.650 4.997 4.340 0.011 0.000 0.280 106 R C -2.241 174.260 176.300 0.335 0.000 1.061 106 R CA -0.648 55.738 56.100 0.477 0.000 0.915 106 R CB 1.068 31.519 30.300 0.251 0.000 1.210 106 R HN 0.535 nan 8.270 nan 0.000 0.442 107 L N 2.172 123.344 121.223 -0.084 0.000 2.431 107 L HA 0.603 4.950 4.340 0.011 0.000 0.266 107 L C -1.416 175.304 176.870 -0.250 0.000 0.978 107 L CA 0.024 54.601 54.840 -0.439 0.000 0.822 107 L CB 2.759 43.915 42.059 -1.504 0.000 1.310 107 L HN 0.633 nan 8.230 nan 0.000 0.409 108 T N 5.854 120.312 114.554 -0.160 0.000 2.797 108 T HA 0.654 5.011 4.350 0.011 0.000 0.279 108 T C -0.247 174.210 174.700 -0.406 0.000 0.991 108 T CA -0.229 61.697 62.100 -0.289 0.000 0.979 108 T CB 0.836 69.572 68.868 -0.220 0.000 0.943 108 T HN 0.620 nan 8.240 nan 0.000 0.444 109 I N -0.178 120.038 120.570 -0.589 0.000 2.562 109 I HA 0.857 5.034 4.170 0.011 0.000 0.301 109 I C -1.388 174.333 176.117 -0.661 0.000 1.003 109 I CA -1.115 59.837 61.300 -0.581 0.000 1.127 109 I CB 1.472 39.055 38.000 -0.695 0.000 1.304 109 I HN 0.405 nan 8.210 nan 0.000 0.446 110 F N 2.069 121.952 119.950 -0.112 0.000 2.576 110 F HA 0.443 4.976 4.527 0.011 0.000 0.313 110 F C 1.159 177.075 175.800 0.194 0.000 1.078 110 F CA -0.686 57.389 58.000 0.125 0.000 0.921 110 F CB 1.823 40.883 39.000 0.100 0.000 1.232 110 F HN 0.509 nan 8.300 nan 0.000 0.459 111 E N 0.411 120.869 120.200 0.429 0.000 2.150 111 E HA -0.069 4.288 4.350 0.011 0.000 0.193 111 E C 0.333 176.995 176.600 0.103 0.000 0.985 111 E CA 0.997 57.538 56.400 0.236 0.000 0.814 111 E CB 0.216 29.896 29.700 -0.033 0.000 0.752 111 E HN 0.527 nan 8.360 nan 0.000 0.466 112 Q N 0.212 120.065 119.800 0.088 0.000 2.333 112 Q HA 0.292 4.639 4.340 0.011 0.000 0.266 112 Q C 0.005 175.991 176.000 -0.022 0.000 1.053 112 Q CA -0.454 55.338 55.803 -0.019 0.000 0.890 112 Q CB 1.128 29.839 28.738 -0.045 0.000 1.337 112 Q HN 0.065 nan 8.270 nan 0.000 0.474 113 E N 1.126 121.269 120.200 -0.094 0.000 2.392 113 E HA 0.038 4.395 4.350 0.011 0.000 0.256 113 E C -0.208 176.235 176.600 -0.262 0.000 1.145 113 E CA -0.159 56.144 56.400 -0.161 0.000 0.929 113 E CB 0.347 29.940 29.700 -0.179 0.000 0.998 113 E HN 0.441 nan 8.360 nan 0.000 0.442 114 N N 0.970 119.399 118.700 -0.452 0.000 2.747 114 N HA -0.241 4.505 4.740 0.011 0.000 0.249 114 N C -0.505 174.676 175.510 -0.549 0.000 1.107 114 N CA 1.235 53.941 53.050 -0.574 0.000 0.707 114 N CB -1.610 36.655 38.487 -0.371 0.000 1.054 114 N HN 0.708 nan 8.380 nan 0.000 0.555 115 F N -2.534 117.069 119.950 -0.580 0.000 3.074 115 F HA -0.308 4.225 4.527 0.011 0.000 0.289 115 F C 0.467 175.733 175.800 -0.891 0.000 0.863 115 F CA -0.024 57.148 58.000 -1.379 0.000 1.121 115 F CB -1.609 36.668 39.000 -1.204 0.000 1.169 115 F HN 0.108 nan 8.300 nan 0.000 0.570 116 L N -0.043 121.040 121.223 -0.233 0.000 2.352 116 L HA 0.890 5.237 4.340 0.011 0.000 0.269 116 L C 0.953 177.884 176.870 0.103 0.000 1.034 116 L CA 0.027 54.840 54.840 -0.045 0.000 0.806 116 L CB 1.460 43.480 42.059 -0.064 0.000 1.244 116 L HN 0.279 nan 8.230 nan 0.000 0.447 117 G N 1.024 109.884 108.800 0.100 0.000 2.660 117 G HA2 -0.176 3.791 3.960 0.011 0.000 0.247 117 G HA3 -0.176 3.791 3.960 0.011 0.000 0.247 117 G C -0.796 174.188 174.900 0.140 0.000 1.328 117 G CA -0.788 44.364 45.100 0.086 0.000 0.884 117 G HN 0.554 nan 8.290 nan 0.000 0.531 118 K N 0.642 121.061 120.400 0.032 0.000 2.414 118 K HA 0.364 4.691 4.320 0.011 0.000 0.272 118 K C 0.720 177.396 176.600 0.126 0.000 0.993 118 K CA 0.658 56.944 56.287 -0.002 0.000 0.964 118 K CB 0.644 33.023 32.500 -0.202 0.000 0.925 118 K HN 0.766 nan 8.250 nan 0.000 0.487 119 K N -0.272 120.182 120.400 0.089 0.000 2.281 119 K HA 0.622 4.949 4.320 0.011 0.000 0.242 119 K C -0.552 176.081 176.600 0.055 0.000 0.971 119 K CA -1.045 55.206 56.287 -0.059 0.000 0.834 119 K CB 1.995 34.311 32.500 -0.306 0.000 1.181 119 K HN 0.597 nan 8.250 nan 0.000 0.435 120 G N 1.480 110.217 108.800 -0.104 0.000 2.591 120 G HA2 0.362 4.329 3.960 0.011 0.000 0.306 120 G HA3 0.362 4.329 3.960 0.011 0.000 0.306 120 G C -1.372 173.354 174.900 -0.289 0.000 1.334 120 G CA -0.623 44.398 45.100 -0.131 0.000 0.981 120 G HN 0.529 nan 8.290 nan 0.000 0.491 121 E N 1.254 121.334 120.200 -0.200 0.000 2.158 121 E HA 0.460 4.817 4.350 0.011 0.000 0.271 121 E C -1.061 175.451 176.600 -0.146 0.000 0.911 121 E CA -0.645 55.652 56.400 -0.172 0.000 0.767 121 E CB 2.544 32.185 29.700 -0.100 0.000 1.120 121 E HN 0.151 nan 8.360 nan 0.000 0.405 122 L N 1.771 122.897 121.223 -0.162 0.000 2.356 122 L HA 0.269 4.616 4.340 0.011 0.000 0.277 122 L C 0.692 177.673 176.870 0.185 0.000 0.996 122 L CA -0.135 54.684 54.840 -0.034 0.000 0.822 122 L CB 1.810 43.700 42.059 -0.281 0.000 1.256 122 L HN 0.568 nan 8.230 nan 0.000 0.413 123 S N -1.169 114.747 115.700 0.360 0.000 2.960 123 S HA 0.446 4.922 4.470 0.011 0.000 0.256 123 S C -0.082 174.697 174.600 0.298 0.000 1.017 123 S CA -0.558 57.867 58.200 0.376 0.000 1.144 123 S CB 0.197 63.514 63.200 0.195 0.000 1.109 123 S HN 0.525 nan 8.310 nan 0.000 0.638 124 D N 0.961 121.588 120.400 0.378 0.000 2.636 124 D HA 0.419 5.066 4.640 0.011 0.000 0.275 124 D C -1.584 174.824 176.300 0.179 0.000 1.130 124 D CA -0.412 53.657 54.000 0.115 0.000 1.031 124 D CB 1.569 42.337 40.800 -0.054 0.000 1.451 124 D HN 0.039 nan 8.370 nan 0.000 0.505 125 D N -0.007 120.371 120.400 -0.037 0.000 2.210 125 D HA 0.308 4.955 4.640 0.011 0.000 0.249 125 D C -0.775 175.450 176.300 -0.124 0.000 1.062 125 D CA 0.175 54.232 54.000 0.094 0.000 0.891 125 D CB 0.738 41.597 40.800 0.099 0.000 1.186 125 D HN 0.222 nan 8.370 nan 0.000 0.432 126 Y N 1.259 121.717 120.300 0.263 0.000 2.594 126 Y HA 0.215 4.772 4.550 0.011 0.000 0.338 126 Y C -1.518 174.434 175.900 0.087 0.000 1.019 126 Y CA -1.597 56.596 58.100 0.155 0.000 1.306 126 Y CB 2.131 40.651 38.460 0.100 0.000 1.094 126 Y HN 0.239 nan 8.280 nan 0.000 0.534 127 P HA -0.070 nan 4.420 nan 0.000 0.230 127 P C 0.286 177.475 177.300 -0.185 0.000 1.158 127 P CA 0.805 63.669 63.100 -0.393 0.000 0.769 127 P CB 0.767 32.253 31.700 -0.356 0.000 0.807 128 S N -0.612 115.094 115.700 0.011 0.000 2.721 128 S HA 0.320 4.797 4.470 0.011 0.000 0.264 128 S C 0.766 175.447 174.600 0.136 0.000 1.161 128 S CA -0.655 57.576 58.200 0.053 0.000 1.113 128 S CB 0.073 63.299 63.200 0.043 0.000 1.079 128 S HN -0.174 nan 8.310 nan 0.000 0.479 129 L N 3.828 125.116 121.223 0.108 0.000 2.079 129 L HA -0.158 4.189 4.340 0.011 0.000 0.210 129 L C 2.554 179.527 176.870 0.172 0.000 1.081 129 L CA 1.497 56.389 54.840 0.086 0.000 0.752 129 L CB -0.277 41.767 42.059 -0.026 0.000 0.896 129 L HN 0.699 nan 8.230 nan 0.000 0.433 130 Q N -0.458 119.443 119.800 0.168 0.000 2.167 130 Q HA -0.132 4.215 4.340 0.011 0.000 0.202 130 Q C 2.392 178.467 176.000 0.124 0.000 0.970 130 Q CA 1.330 57.227 55.803 0.157 0.000 0.855 130 Q CB -0.211 28.603 28.738 0.126 0.000 0.911 130 Q HN 0.542 nan 8.270 nan 0.000 0.438 131 A N 0.401 123.291 122.820 0.116 0.000 2.019 131 A HA -0.104 4.223 4.320 0.011 0.000 0.219 131 A C 1.621 179.282 177.584 0.129 0.000 1.164 131 A CA 1.040 53.138 52.037 0.103 0.000 0.644 131 A CB 0.013 19.064 19.000 0.086 0.000 0.805 131 A HN 0.224 nan 8.150 nan 0.000 0.449 132 M N -1.243 118.462 119.600 0.175 0.000 2.560 132 M HA 0.259 4.746 4.480 0.011 0.000 0.297 132 M C 1.185 177.575 176.300 0.150 0.000 1.201 132 M CA 0.598 56.015 55.300 0.195 0.000 0.973 132 M CB -0.333 32.482 32.600 0.359 0.000 1.401 132 M HN 0.697 nan 8.290 nan 0.000 0.497 133 G N -0.306 108.578 108.800 0.141 0.000 2.179 133 G HA2 -0.200 3.766 3.960 0.011 0.000 0.220 133 G HA3 -0.200 3.766 3.960 0.011 0.000 0.220 133 G C -0.179 174.808 174.900 0.145 0.000 0.990 133 G CA -0.487 44.681 45.100 0.114 0.000 0.646 133 G HN 0.585 nan 8.290 nan 0.000 0.517 134 W N 2.331 123.610 121.300 -0.034 0.000 2.210 134 W HA 0.436 5.103 4.660 0.012 0.000 0.330 134 W C -0.073 176.432 176.519 -0.023 0.000 1.334 134 W CA 0.310 57.627 57.345 -0.047 0.000 1.227 134 W CB 0.443 29.867 29.460 -0.060 0.000 1.178 134 W HN 0.258 nan 8.180 nan 0.000 0.560 135 E N 3.762 123.607 120.200 -0.591 0.000 2.167 135 E HA 0.432 4.789 4.350 0.011 0.000 0.284 135 E C 0.505 176.847 176.600 -0.430 0.000 1.016 135 E CA 0.179 56.327 56.400 -0.420 0.000 0.817 135 E CB 0.866 30.318 29.700 -0.414 0.000 1.080 135 E HN 0.708 nan 8.360 nan 0.000 0.397 136 G N 3.269 111.992 108.800 -0.128 0.000 2.728 136 G HA2 -0.270 3.696 3.960 0.011 0.000 0.294 136 G HA3 -0.270 3.696 3.960 0.011 0.000 0.294 136 G C 0.171 175.155 174.900 0.140 0.000 1.342 136 G CA -0.402 44.685 45.100 -0.022 0.000 0.866 136 G HN 0.568 nan 8.290 nan 0.000 0.534 137 N N 0.636 119.426 118.700 0.151 0.000 2.353 137 N HA 0.186 4.933 4.740 0.011 0.000 0.185 137 N C 0.342 175.996 175.510 0.240 0.000 1.098 137 N CA 1.167 54.332 53.050 0.191 0.000 0.872 137 N CB 0.231 38.807 38.487 0.147 0.000 0.970 137 N HN 0.611 nan 8.380 nan 0.000 0.467 138 E N -0.415 119.952 120.200 0.277 0.000 2.227 138 E HA 0.464 4.820 4.350 0.011 0.000 0.268 138 E C -1.066 175.768 176.600 0.390 0.000 0.907 138 E CA -0.839 55.735 56.400 0.289 0.000 0.786 138 E CB 2.854 32.664 29.700 0.184 0.000 1.191 138 E HN -0.243 nan 8.360 nan 0.000 0.411 139 V N 1.184 121.273 119.914 0.291 0.000 2.656 139 V HA 0.405 4.532 4.120 0.011 0.000 0.307 139 V C 0.610 176.772 176.094 0.114 0.000 1.051 139 V CA -0.353 62.036 62.300 0.147 0.000 0.893 139 V CB 1.810 33.543 31.823 -0.151 0.000 0.999 139 V HN 0.976 nan 8.190 nan 0.000 0.426 140 G N 2.295 111.123 108.800 0.046 0.000 2.743 140 G HA2 0.384 4.351 3.960 0.011 0.000 0.206 140 G HA3 0.384 4.351 3.960 0.011 0.000 0.206 140 G C 0.339 175.267 174.900 0.047 0.000 1.115 140 G CA 0.810 45.975 45.100 0.108 0.000 0.782 140 G HN 0.883 nan 8.290 nan 0.000 0.524 141 S N -1.106 114.532 115.700 -0.103 0.000 2.588 141 S HA 0.769 5.245 4.470 0.011 0.000 0.269 141 S C -1.681 172.877 174.600 -0.072 0.000 1.157 141 S CA -0.933 57.287 58.200 0.033 0.000 0.824 141 S CB 1.728 65.031 63.200 0.172 0.000 1.126 141 S HN 0.046 nan 8.310 nan 0.000 0.464 142 F N 0.083 120.324 119.950 0.485 0.000 2.581 142 F HA 0.538 5.073 4.527 0.012 0.000 0.311 142 F C -0.336 175.690 175.800 0.377 0.000 1.113 142 F CA -0.588 57.587 58.000 0.292 0.000 0.935 142 F CB 2.119 41.130 39.000 0.019 0.000 1.232 142 F HN 0.916 nan 8.300 nan 0.000 0.445 143 H N 1.810 120.976 119.070 0.159 0.000 2.708 143 H HA 0.662 5.225 4.556 0.012 0.000 0.320 143 H C -1.488 173.713 175.328 -0.212 0.000 0.991 143 H CA -0.648 55.350 56.048 -0.082 0.000 1.243 143 H CB 1.295 30.754 29.762 -0.505 0.000 1.446 143 H HN 0.423 nan 8.280 nan 0.000 0.502 144 V N 6.987 126.752 119.914 -0.249 0.000 2.372 144 V HA 0.003 4.130 4.120 0.011 0.000 0.261 144 V C 1.040 177.081 176.094 -0.089 0.000 1.055 144 V CA -0.218 62.020 62.300 -0.102 0.000 0.930 144 V CB 0.475 32.342 31.823 0.074 0.000 1.031 144 V HN 0.955 nan 8.190 nan 0.000 0.479 145 H N 2.066 121.277 119.070 0.235 0.000 2.395 145 H HA 0.117 4.679 4.556 0.011 0.000 0.299 145 H C 1.097 176.546 175.328 0.201 0.000 1.070 145 H CA 1.129 57.333 56.048 0.261 0.000 1.356 145 H CB 0.760 30.643 29.762 0.202 0.000 1.401 145 H HN 0.607 nan 8.280 nan 0.000 0.524 146 S N -1.858 114.053 115.700 0.352 0.000 2.587 146 S HA 0.478 4.955 4.470 0.011 0.000 0.269 146 S C -0.652 174.142 174.600 0.324 0.000 1.154 146 S CA 0.176 58.540 58.200 0.273 0.000 0.824 146 S CB 1.636 64.966 63.200 0.217 0.000 1.118 146 S HN 0.855 nan 8.310 nan 0.000 0.462 147 G N 1.038 109.955 108.800 0.195 0.000 2.760 147 G HA2 0.423 4.390 3.960 0.011 0.000 0.246 147 G HA3 0.423 4.390 3.960 0.011 0.000 0.246 147 G C -0.237 174.737 174.900 0.122 0.000 1.359 147 G CA -0.139 45.018 45.100 0.095 0.000 0.861 147 G HN 1.770 nan 8.290 nan 0.000 0.541 148 A N -0.928 121.863 122.820 -0.048 0.000 2.371 148 A HA 0.831 5.158 4.320 0.011 0.000 0.311 148 A C -0.957 176.517 177.584 -0.184 0.000 1.068 148 A CA -0.251 51.798 52.037 0.020 0.000 0.744 148 A CB 1.123 20.132 19.000 0.016 0.000 1.239 148 A HN 1.316 nan 8.150 nan 0.000 0.435 149 W N 0.403 121.667 121.300 -0.060 0.000 2.864 149 W HA 0.608 5.274 4.660 0.011 0.000 0.343 149 W C -0.525 175.924 176.519 -0.117 0.000 1.109 149 W CA -0.620 56.677 57.345 -0.080 0.000 1.192 149 W CB 2.166 31.567 29.460 -0.099 0.000 1.426 149 W HN 0.565 nan 8.180 nan 0.000 0.529 150 V N 3.215 123.213 119.914 0.140 0.000 2.531 150 V HA 0.612 4.739 4.120 0.011 0.000 0.301 150 V C -0.913 175.239 176.094 0.096 0.000 1.034 150 V CA -0.675 61.653 62.300 0.047 0.000 0.865 150 V CB 0.478 32.289 31.823 -0.020 0.000 0.995 150 V HN 0.717 nan 8.190 nan 0.000 0.424 151 C N 4.701 124.043 119.300 0.070 0.000 2.358 151 C HA 0.830 5.297 4.460 0.011 0.000 0.342 151 C C 0.491 175.530 174.990 0.082 0.000 1.234 151 C CA -0.366 58.735 59.018 0.138 0.000 1.969 151 C CB 0.988 28.838 27.740 0.185 0.000 2.346 151 C HN 0.913 nan 8.230 nan 0.000 0.525 152 S N 0.375 116.118 115.700 0.071 0.000 2.526 152 S HA 0.271 4.748 4.470 0.011 0.000 0.293 152 S C 0.542 174.999 174.600 -0.238 0.000 1.092 152 S CA -0.484 57.654 58.200 -0.104 0.000 0.980 152 S CB 1.718 64.933 63.200 0.024 0.000 1.048 152 S HN 0.877 nan 8.310 nan 0.000 0.483 153 Q N 0.906 120.278 119.800 -0.713 0.000 2.096 153 Q HA -0.099 4.248 4.340 0.011 0.000 0.204 153 Q C -0.704 174.830 176.000 -0.776 0.000 0.982 153 Q CA 1.714 56.846 55.803 -1.118 0.000 0.850 153 Q CB 0.034 27.485 28.738 -2.146 0.000 0.901 153 Q HN 0.606 nan 8.270 nan 0.000 0.422 154 F N -0.567 119.279 119.950 -0.173 0.000 2.594 154 F HA 0.488 5.022 4.527 0.011 0.000 0.335 154 F C -2.092 173.663 175.800 -0.076 0.000 1.058 154 F CA -3.197 54.748 58.000 -0.092 0.000 0.981 154 F CB 0.490 39.442 39.000 -0.080 0.000 1.289 154 F HN -0.095 nan 8.300 nan 0.000 0.490 155 P HA 0.219 nan 4.420 nan 0.000 0.270 155 P C 0.333 177.586 177.300 -0.078 0.000 1.223 155 P CA 0.560 63.659 63.100 -0.001 0.000 0.785 155 P CB 0.510 32.215 31.700 0.009 0.000 0.923 156 G N 0.946 109.572 108.800 -0.290 0.000 2.160 156 G HA2 -0.305 3.662 3.960 0.011 0.000 0.251 156 G HA3 -0.305 3.662 3.960 0.011 0.000 0.251 156 G C -0.246 174.533 174.900 -0.201 0.000 1.008 156 G CA 0.094 44.984 45.100 -0.350 0.000 0.724 156 G HN 0.465 nan 8.290 nan 0.000 0.514 157 Y N -2.659 117.681 120.300 0.067 0.000 3.568 157 Y HA -0.212 4.346 4.550 0.012 0.000 0.220 157 Y C 0.995 176.927 175.900 0.054 0.000 1.319 157 Y CA 0.951 59.082 58.100 0.051 0.000 1.629 157 Y CB -2.098 36.393 38.460 0.052 0.000 1.515 157 Y HN 0.750 nan 8.280 nan 0.000 0.613 158 R N -0.151 120.450 120.500 0.168 0.000 2.873 158 R HA 0.770 5.117 4.340 0.011 0.000 0.264 158 R C 0.949 177.352 176.300 0.172 0.000 1.026 158 R CA -0.494 55.719 56.100 0.189 0.000 1.002 158 R CB 1.968 32.388 30.300 0.201 0.000 1.174 158 R HN 0.512 nan 8.270 nan 0.000 0.488 159 G N 1.065 109.991 108.800 0.209 0.000 2.615 159 G HA2 -0.251 3.716 3.960 0.011 0.000 0.218 159 G HA3 -0.251 3.716 3.960 0.011 0.000 0.218 159 G C -0.534 174.305 174.900 -0.102 0.000 1.339 159 G CA -0.224 44.918 45.100 0.070 0.000 0.884 159 G HN 0.600 nan 8.290 nan 0.000 0.559 160 F N 0.637 120.481 119.950 -0.175 0.000 2.572 160 F HA 0.622 5.155 4.527 0.011 0.000 0.370 160 F C 0.564 175.942 175.800 -0.703 0.000 1.103 160 F CA -0.602 57.185 58.000 -0.354 0.000 1.286 160 F CB 0.141 38.984 39.000 -0.262 0.000 1.105 160 F HN 0.664 nan 8.300 nan 0.000 0.583 161 Q N 2.912 122.447 119.800 -0.441 0.000 2.266 161 Q HA 0.571 4.918 4.340 0.011 0.000 0.261 161 Q C -1.755 173.829 176.000 -0.692 0.000 0.985 161 Q CA -0.854 54.646 55.803 -0.506 0.000 0.873 161 Q CB 2.128 30.721 28.738 -0.242 0.000 1.306 161 Q HN 0.734 nan 8.270 nan 0.000 0.447 162 Y N -0.712 119.578 120.300 -0.016 0.000 2.386 162 Y HA 0.454 5.010 4.550 0.011 0.000 0.334 162 Y C -0.622 175.177 175.900 -0.168 0.000 1.002 162 Y CA -1.117 56.917 58.100 -0.110 0.000 1.068 162 Y CB 1.246 39.630 38.460 -0.127 0.000 1.203 162 Y HN 0.284 nan 8.280 nan 0.000 0.443 163 V N 4.987 124.873 119.914 -0.047 0.000 2.472 163 V HA 0.466 4.593 4.120 0.011 0.000 0.290 163 V C -0.249 175.743 176.094 -0.170 0.000 1.037 163 V CA -0.774 61.478 62.300 -0.080 0.000 0.908 163 V CB 1.481 33.273 31.823 -0.053 0.000 0.985 163 V HN 0.613 nan 8.190 nan 0.000 0.454 164 L N 4.778 125.880 121.223 -0.202 0.000 2.333 164 L HA 0.647 4.993 4.340 0.011 0.000 0.280 164 L C -0.226 176.660 176.870 0.028 0.000 1.004 164 L CA -0.485 54.142 54.840 -0.354 0.000 0.820 164 L CB 1.783 43.452 42.059 -0.649 0.000 1.247 164 L HN 0.537 nan 8.230 nan 0.000 0.416 165 E N 0.801 121.126 120.200 0.209 0.000 2.227 165 E HA 0.156 4.513 4.350 0.011 0.000 0.268 165 E C 0.425 177.177 176.600 0.254 0.000 0.907 165 E CA -0.445 56.089 56.400 0.223 0.000 0.786 165 E CB 2.448 32.260 29.700 0.186 0.000 1.191 165 E HN 0.847 nan 8.360 nan 0.000 0.411 166 c N 0.460 119.173 118.600 0.189 0.000 2.422 166 c HA -0.047 4.530 4.570 0.011 0.000 0.286 166 c C 1.085 175.238 174.090 0.105 0.000 1.412 166 c CA 0.838 57.254 56.329 0.145 0.000 1.786 166 c CB -0.695 41.903 42.510 0.146 0.000 1.835 166 c HN 0.680 nan 8.230 nan 0.000 0.533 167 D N -0.917 119.549 120.400 0.110 0.000 2.440 167 D HA 0.063 4.710 4.640 0.011 0.000 0.216 167 D C 0.293 176.636 176.300 0.071 0.000 1.150 167 D CA -0.219 53.823 54.000 0.071 0.000 0.832 167 D CB -1.454 39.373 40.800 0.046 0.000 0.992 167 D HN 0.774 nan 8.370 nan 0.000 0.502 168 H N 1.316 120.369 119.070 -0.027 0.000 2.911 168 H HA 0.178 4.741 4.556 0.011 0.000 0.273 168 H C -0.119 175.118 175.328 -0.152 0.000 1.157 168 H CA -0.024 55.932 56.048 -0.153 0.000 1.402 168 H CB -0.596 28.971 29.762 -0.325 0.000 1.463 168 H HN 0.135 nan 8.280 nan 0.000 0.475 169 H N 3.297 122.121 119.070 -0.410 0.000 2.692 169 H HA -0.225 4.337 4.556 0.011 0.000 0.316 169 H C 0.213 175.474 175.328 -0.112 0.000 1.176 169 H CA 0.141 56.019 56.048 -0.284 0.000 1.142 169 H CB -1.355 28.193 29.762 -0.357 0.000 1.475 169 H HN 0.862 nan 8.280 nan 0.000 0.423 170 S N -1.973 113.749 115.700 0.037 0.000 3.521 170 S HA -0.248 4.229 4.470 0.011 0.000 0.328 170 S C 1.634 176.215 174.600 -0.031 0.000 1.165 170 S CA 1.422 59.648 58.200 0.044 0.000 0.941 170 S CB -1.375 61.877 63.200 0.085 0.000 0.951 170 S HN 1.555 nan 8.310 nan 0.000 0.539 171 G N -0.096 108.670 108.800 -0.057 0.000 2.176 171 G HA2 -0.238 3.729 3.960 0.011 0.000 0.253 171 G HA3 -0.238 3.729 3.960 0.011 0.000 0.253 171 G C -0.498 174.279 174.900 -0.205 0.000 0.979 171 G CA 0.085 45.083 45.100 -0.171 0.000 0.641 171 G HN 0.598 nan 8.290 nan 0.000 0.530 172 D N 0.064 120.442 120.400 -0.037 0.000 2.312 172 D HA 0.512 5.158 4.640 0.011 0.000 0.252 172 D C -0.323 176.082 176.300 0.175 0.000 1.150 172 D CA 0.322 54.491 54.000 0.283 0.000 0.870 172 D CB 0.457 41.476 40.800 0.365 0.000 1.153 172 D HN 0.323 nan 8.370 nan 0.000 0.457 173 Y N 1.994 122.518 120.300 0.373 0.000 2.787 173 Y HA 0.159 4.715 4.550 0.011 0.000 0.352 173 Y C 1.275 177.319 175.900 0.240 0.000 1.027 173 Y CA -0.635 57.623 58.100 0.263 0.000 1.219 173 Y CB 1.111 39.691 38.460 0.199 0.000 1.110 173 Y HN 0.067 nan 8.280 nan 0.000 0.614 174 K N 0.482 120.964 120.400 0.136 0.000 2.366 174 K HA 0.063 4.389 4.320 0.011 0.000 0.198 174 K C -0.339 176.031 176.600 -0.383 0.000 1.044 174 K CA 0.642 56.762 56.287 -0.278 0.000 0.973 174 K CB 0.149 32.381 32.500 -0.447 0.000 0.767 174 K HN 0.606 nan 8.250 nan 0.000 0.475 175 H N -3.037 116.099 119.070 0.111 0.000 2.821 175 H HA 0.294 4.857 4.556 0.011 0.000 0.373 175 H C 0.818 176.230 175.328 0.141 0.000 1.165 175 H CA -0.314 55.809 56.048 0.123 0.000 1.154 175 H CB 0.821 30.629 29.762 0.077 0.000 1.765 175 H HN -0.091 nan 8.280 nan 0.000 0.549 176 F N 1.197 121.281 119.950 0.223 0.000 2.408 176 F HA -0.097 4.437 4.527 0.011 0.000 0.300 176 F C 2.165 177.941 175.800 -0.040 0.000 1.090 176 F CA 1.664 59.646 58.000 -0.031 0.000 1.427 176 F CB -0.945 37.767 39.000 -0.481 0.000 1.070 176 F HN 0.609 nan 8.300 nan 0.000 0.549 177 R N 0.479 121.021 120.500 0.069 0.000 2.092 177 R HA -0.117 4.230 4.340 0.011 0.000 0.231 177 R C 1.552 177.888 176.300 0.060 0.000 1.119 177 R CA 1.945 58.065 56.100 0.034 0.000 0.970 177 R CB -1.200 29.111 30.300 0.019 0.000 0.864 177 R HN 0.539 nan 8.270 nan 0.000 0.440 178 E N -0.317 119.965 120.200 0.136 0.000 2.150 178 E HA -0.128 4.229 4.350 0.011 0.000 0.193 178 E C 0.861 177.545 176.600 0.141 0.000 0.985 178 E CA 1.377 57.868 56.400 0.152 0.000 0.814 178 E CB -0.009 29.820 29.700 0.216 0.000 0.752 178 E HN 0.530 nan 8.360 nan 0.000 0.466 185 T N -1.987 112.338 114.554 -0.381 0.000 2.797 185 T HA 0.631 4.988 4.350 0.011 0.000 0.279 185 T C 0.121 174.685 174.700 -0.226 0.000 0.991 185 T CA -0.536 61.480 62.100 -0.141 0.000 0.979 185 T CB 1.151 70.058 68.868 0.065 0.000 0.943 185 T HN -0.001 nan 8.240 nan 0.000 0.444 186 F N 0.654 120.667 119.950 0.105 0.000 2.639 186 F HA 0.326 4.860 4.527 0.012 0.000 0.300 186 F C 1.423 177.325 175.800 0.171 0.000 1.109 186 F CA -0.797 57.266 58.000 0.105 0.000 1.335 186 F CB 0.394 39.439 39.000 0.075 0.000 1.014 186 F HN 0.563 nan 8.300 nan 0.000 0.537 187 Q N 2.043 122.060 119.800 0.361 0.000 2.307 187 Q HA 0.455 4.802 4.340 0.011 0.000 0.259 187 Q C -1.252 174.866 176.000 0.196 0.000 0.998 187 Q CA -0.093 55.861 55.803 0.251 0.000 0.923 187 Q CB 0.915 29.747 28.738 0.158 0.000 1.196 187 Q HN 0.075 nan 8.270 nan 0.000 0.416 188 V N 4.955 124.967 119.914 0.163 0.000 2.612 188 V HA 0.158 4.284 4.120 0.011 0.000 0.301 188 V C -0.221 175.922 176.094 0.080 0.000 1.059 188 V CA -0.514 61.862 62.300 0.127 0.000 0.886 188 V CB 1.727 33.678 31.823 0.213 0.000 1.007 188 V HN 0.925 nan 8.190 nan 0.000 0.426 189 Q N 1.908 121.728 119.800 0.032 0.000 2.185 189 Q HA 0.298 4.645 4.340 0.011 0.000 0.234 189 Q C 0.261 176.284 176.000 0.038 0.000 0.819 189 Q CA 0.131 55.967 55.803 0.056 0.000 0.961 189 Q CB 1.638 30.425 28.738 0.081 0.000 1.140 189 Q HN 0.832 nan 8.270 nan 0.000 0.492 190 S N -0.045 115.684 115.700 0.047 0.000 2.537 190 S HA 0.731 5.208 4.470 0.011 0.000 0.270 190 S C -0.883 173.852 174.600 0.226 0.000 1.142 190 S CA -0.785 57.465 58.200 0.085 0.000 0.870 190 S CB 1.749 64.882 63.200 -0.112 0.000 1.112 190 S HN 0.157 nan 8.310 nan 0.000 0.466 191 I N 1.751 122.531 120.570 0.350 0.000 2.692 191 I HA 0.627 4.804 4.170 0.011 0.000 0.293 191 I C -0.534 175.901 176.117 0.530 0.000 1.200 191 I CA -0.801 60.725 61.300 0.377 0.000 1.036 191 I CB 2.536 40.671 38.000 0.225 0.000 1.258 191 I HN 0.968 nan 8.210 nan 0.000 0.421 192 R N 3.840 124.579 120.500 0.399 0.000 2.817 192 R HA 0.709 5.056 4.340 0.011 0.000 0.268 192 R C -1.321 174.968 176.300 -0.019 0.000 1.027 192 R CA -1.189 55.039 56.100 0.214 0.000 0.928 192 R CB 1.643 31.870 30.300 -0.123 0.000 1.228 192 R HN 0.453 nan 8.270 nan 0.000 0.469 193 R N 0.824 121.075 120.500 -0.415 0.000 2.441 193 R HA 0.333 4.680 4.340 0.011 0.000 0.284 193 R C -0.118 175.991 176.300 -0.318 0.000 1.070 193 R CA -0.404 55.212 56.100 -0.808 0.000 1.047 193 R CB 0.646 30.350 30.300 -0.993 0.000 1.016 193 R HN 0.415 nan 8.270 nan 0.000 0.477 194 I N 2.062 122.459 120.570 -0.288 0.000 2.474 194 I HA 0.019 4.196 4.170 0.011 0.000 0.287 194 I C 0.270 176.379 176.117 -0.013 0.000 1.048 194 I CA -0.275 60.952 61.300 -0.121 0.000 1.383 194 I CB 1.245 39.174 38.000 -0.118 0.000 1.412 194 I HN 0.359 nan 8.210 nan 0.000 0.531 195 Q N 6.960 126.726 119.800 -0.058 0.000 2.368 195 Q HA 0.164 4.511 4.340 0.011 0.000 0.256 195 Q C -0.360 175.538 176.000 -0.170 0.000 0.980 195 Q CA -0.689 55.019 55.803 -0.159 0.000 0.887 195 Q CB 0.814 29.343 28.738 -0.347 0.000 1.221 195 Q HN 0.493 nan 8.270 nan 0.000 0.458 196 Q N 0.000 119.717 119.800 -0.139 0.000 2.315 196 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 196 Q CA 0.000 55.657 55.803 -0.244 0.000 1.022 196 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481