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 1k8i_1_A DATA FIRST_RESID 11 DATA SEQUENCE QNHTFRHTLF cQDGIPNIGL SETYDEDELF SFDFSQNTRV PRLPDFAEWA DATA SEQUENCE QGQGDASAIA FDKSFcEMLM REVSPKLEGQ IPVSRGLPVA EVFTLKPLEF DATA SEQUENCE GKPNTLVcFI SNLFPPTLTV NWQLHSAPVE GASPTSISAV DGLTFQAFSY DATA SEQUENCE LNFTPEPFDL YScTVTHEID RYTAIAYWVP Q 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.891 176.000 -0.182 0.000 1.003 11 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 11 Q CB 0.000 28.673 28.738 -0.108 0.000 1.108 12 N N 0.730 119.283 118.700 -0.244 0.000 2.508 12 N HA 0.390 5.130 4.740 0.000 0.000 0.285 12 N C -1.070 174.164 175.510 -0.460 0.000 1.144 12 N CA 0.019 52.937 53.050 -0.220 0.000 0.978 12 N CB 0.603 39.027 38.487 -0.106 0.000 1.180 12 N HN 0.337 nan 8.380 nan 0.000 0.484 13 H N -0.449 118.638 119.070 0.027 0.000 2.930 13 H HA 0.353 4.909 4.556 0.000 0.000 0.371 13 H C -0.736 174.623 175.328 0.052 0.000 1.169 13 H CA -0.324 55.731 56.048 0.012 0.000 1.157 13 H CB 1.787 31.642 29.762 0.156 0.000 1.789 13 H HN 0.314 nan 8.280 nan 0.000 0.547 14 T N 2.757 117.390 114.554 0.130 0.000 2.809 14 T HA 0.247 4.597 4.350 0.000 0.000 0.284 14 T C -0.678 174.152 174.700 0.216 0.000 0.992 14 T CA -0.554 61.629 62.100 0.140 0.000 0.957 14 T CB 0.615 69.511 68.868 0.047 0.000 0.942 14 T HN 0.297 nan 8.240 nan 0.000 0.439 15 F N 3.940 123.964 119.950 0.122 0.000 2.411 15 F HA 0.625 5.152 4.527 -0.000 0.000 0.352 15 F C 0.200 176.062 175.800 0.103 0.000 1.123 15 F CA -1.006 57.071 58.000 0.128 0.000 1.044 15 F CB 0.695 39.761 39.000 0.110 0.000 1.135 15 F HN 0.367 nan 8.300 nan 0.000 0.461 16 R N 4.401 124.674 120.500 -0.379 0.000 2.562 16 R HA 0.307 4.647 4.340 0.000 0.000 0.298 16 R C -1.733 174.374 176.300 -0.321 0.000 0.961 16 R CA -0.843 55.130 56.100 -0.212 0.000 0.881 16 R CB 0.969 31.204 30.300 -0.109 0.000 1.159 16 R HN 0.847 nan 8.270 nan 0.000 0.450 17 H N 2.244 121.217 119.070 -0.162 0.000 2.645 17 H HA 0.316 4.872 4.556 0.000 0.000 0.257 17 H C -1.385 173.975 175.328 0.053 0.000 1.269 17 H CA -0.250 55.769 56.048 -0.049 0.000 1.409 17 H CB 0.929 30.752 29.762 0.102 0.000 1.434 17 H HN 0.465 nan 8.280 nan 0.000 0.505 18 T N 5.586 120.127 114.554 -0.022 0.000 2.767 18 T HA 0.292 4.642 4.350 0.000 0.000 0.288 18 T C -0.407 174.363 174.700 0.117 0.000 0.963 18 T CA -0.613 61.532 62.100 0.075 0.000 1.019 18 T CB 0.806 69.746 68.868 0.119 0.000 0.923 18 T HN 0.495 nan 8.240 nan 0.000 0.468 19 L N 5.347 126.650 121.223 0.134 0.000 2.346 19 L HA 0.853 5.193 4.340 0.000 0.000 0.276 19 L C -1.364 175.665 176.870 0.265 0.000 1.006 19 L CA -0.975 53.938 54.840 0.121 0.000 0.817 19 L CB 0.866 42.935 42.059 0.016 0.000 1.272 19 L HN 0.730 nan 8.230 nan 0.000 0.421 20 F N 2.784 122.806 119.950 0.120 0.000 2.626 20 F HA 0.845 5.372 4.527 0.000 0.000 0.311 20 F C -0.909 174.901 175.800 0.018 0.000 1.088 20 F CA -1.168 56.893 58.000 0.102 0.000 0.949 20 F CB 0.989 40.108 39.000 0.198 0.000 1.322 20 F HN 0.628 nan 8.300 nan 0.000 0.461 21 c N 1.032 119.686 118.600 0.091 0.000 2.994 21 c HA 0.963 5.533 4.570 0.000 0.000 0.305 21 c C -0.969 173.143 174.090 0.037 0.000 1.251 21 c CA -0.355 55.941 56.329 -0.055 0.000 1.478 21 c CB 1.093 43.526 42.510 -0.129 0.000 1.922 21 c HN 1.321 nan 8.230 nan 0.000 0.472 22 Q N 0.654 120.443 119.800 -0.019 0.000 2.832 22 Q HA 0.612 4.952 4.340 0.000 0.000 0.329 22 Q C -2.178 173.786 176.000 -0.061 0.000 0.816 22 Q CA -0.562 55.223 55.803 -0.031 0.000 0.804 22 Q CB 1.041 29.753 28.738 -0.044 0.000 1.376 22 Q HN 0.780 nan 8.270 nan 0.000 0.503 23 D N -0.181 120.179 120.400 -0.066 0.000 2.425 23 D HA 0.582 5.222 4.640 0.000 0.000 0.240 23 D C 0.124 176.379 176.300 -0.074 0.000 1.080 23 D CA -0.032 53.928 54.000 -0.067 0.000 0.836 23 D CB 1.335 42.099 40.800 -0.059 0.000 1.125 23 D HN 1.011 nan 8.370 nan 0.000 0.525 24 G N 1.936 110.694 108.800 -0.069 0.000 2.459 24 G HA2 0.059 4.019 3.960 0.000 0.000 0.685 24 G HA3 0.059 4.019 3.960 0.000 0.000 0.685 24 G C 0.287 175.148 174.900 -0.065 0.000 1.303 24 G CA -0.560 44.497 45.100 -0.071 0.000 0.907 24 G HN 0.388 nan 8.290 nan 0.000 0.632 25 I N -1.408 119.128 120.570 -0.056 0.000 4.902 25 I HA -0.245 3.925 4.170 0.000 0.000 0.038 25 I C -1.331 174.771 176.117 -0.025 0.000 0.635 25 I CA 2.496 63.772 61.300 -0.041 0.000 0.233 25 I CB -2.852 35.115 38.000 -0.054 0.000 0.333 25 I HN 0.700 nan 8.210 nan 0.000 0.151 26 P HA 0.231 nan 4.420 nan 0.000 0.285 26 P C 0.067 177.352 177.300 -0.025 0.000 1.448 26 P CA -0.396 62.709 63.100 0.008 0.000 0.953 26 P CB 0.128 31.868 31.700 0.066 0.000 1.175 27 N N 3.473 122.136 118.700 -0.062 0.000 2.609 27 N HA -0.054 4.686 4.740 0.000 0.000 0.190 27 N C 0.194 175.599 175.510 -0.175 0.000 1.157 27 N CA 0.528 53.520 53.050 -0.097 0.000 0.918 27 N CB 0.080 38.509 38.487 -0.097 0.000 0.978 27 N HN 0.430 nan 8.380 nan 0.000 0.448 28 I N -1.737 118.693 120.570 -0.233 0.000 2.752 28 I HA 0.527 4.697 4.170 0.000 0.000 0.290 28 I C -1.432 174.453 176.117 -0.387 0.000 1.507 28 I CA -0.688 60.346 61.300 -0.443 0.000 1.038 28 I CB 1.694 39.325 38.000 -0.615 0.000 1.390 28 I HN 0.065 nan 8.210 nan 0.000 0.435 29 G N 6.819 115.150 108.800 -0.781 0.000 2.692 29 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 29 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 29 G C -2.546 172.178 174.900 -0.293 0.000 1.423 29 G CA -0.499 44.342 45.100 -0.432 0.000 0.843 29 G HN 0.486 nan 8.290 nan 0.000 0.486 30 L N 0.788 122.075 121.223 0.106 0.000 2.436 30 L HA 0.861 5.201 4.340 0.000 0.000 0.268 30 L C -1.115 175.874 176.870 0.200 0.000 0.974 30 L CA -0.691 54.208 54.840 0.097 0.000 0.826 30 L CB 1.839 43.861 42.059 -0.061 0.000 1.291 30 L HN 0.651 nan 8.230 nan 0.000 0.406 31 S N 3.975 119.793 115.700 0.196 0.000 2.733 31 S HA 0.517 4.987 4.470 0.000 0.000 0.294 31 S C -1.059 173.576 174.600 0.059 0.000 1.149 31 S CA -0.484 57.831 58.200 0.192 0.000 1.034 31 S CB 1.085 64.450 63.200 0.275 0.000 1.015 31 S HN 0.735 nan 8.310 nan 0.000 0.486 32 E N 2.921 123.150 120.200 0.048 0.000 2.129 32 E HA 0.456 4.806 4.350 0.000 0.000 0.268 32 E C -0.129 176.290 176.600 -0.302 0.000 0.900 32 E CA -0.532 55.775 56.400 -0.156 0.000 0.755 32 E CB 1.694 31.435 29.700 0.069 0.000 1.117 32 E HN 0.727 nan 8.360 nan 0.000 0.410 33 T N -0.078 114.252 114.554 -0.374 0.000 2.905 33 T HA 0.532 4.882 4.350 0.000 0.000 0.283 33 T C -1.054 173.542 174.700 -0.173 0.000 1.031 33 T CA -0.806 61.158 62.100 -0.227 0.000 1.002 33 T CB 1.197 70.001 68.868 -0.106 0.000 1.200 33 T HN 0.438 nan 8.240 nan 0.000 0.560 34 Y N 0.147 120.363 120.300 -0.140 0.000 2.287 34 Y HA 0.401 4.951 4.550 0.000 0.000 0.325 34 Y C -0.977 174.931 175.900 0.013 0.000 1.139 34 Y CA -0.812 57.279 58.100 -0.014 0.000 1.167 34 Y CB 0.444 38.906 38.460 0.004 0.000 1.158 34 Y HN 0.855 nan 8.280 nan 0.000 0.434 35 D N 5.521 125.723 120.400 -0.331 0.000 2.800 35 D HA -0.202 4.438 4.640 0.000 0.000 0.232 35 D C 0.399 176.615 176.300 -0.141 0.000 1.137 35 D CA 1.693 55.505 54.000 -0.314 0.000 0.718 35 D CB -0.558 39.915 40.800 -0.545 0.000 1.084 35 D HN 0.847 nan 8.370 nan 0.000 0.432 36 E N -2.481 117.675 120.200 -0.073 0.000 4.129 36 E HA -0.201 4.149 4.350 0.000 0.000 0.360 36 E C -0.036 176.579 176.600 0.026 0.000 0.598 36 E CA 1.482 57.875 56.400 -0.012 0.000 1.308 36 E CB -1.176 28.532 29.700 0.013 0.000 1.777 36 E HN 0.583 nan 8.360 nan 0.000 0.397 37 D N 1.522 121.935 120.400 0.021 0.000 2.308 37 D HA 0.159 4.799 4.640 0.000 0.000 0.251 37 D C 0.376 176.692 176.300 0.026 0.000 1.127 37 D CA 0.003 54.033 54.000 0.052 0.000 0.876 37 D CB 0.708 41.560 40.800 0.087 0.000 1.176 37 D HN 0.102 nan 8.370 nan 0.000 0.446 38 E N 2.782 122.996 120.200 0.022 0.000 2.324 38 E HA -0.042 4.308 4.350 0.000 0.000 0.271 38 E C 0.536 177.073 176.600 -0.106 0.000 1.028 38 E CA -0.705 55.684 56.400 -0.018 0.000 0.890 38 E CB 0.644 30.375 29.700 0.052 0.000 1.004 38 E HN 0.250 nan 8.360 nan 0.000 0.431 39 L N 5.313 126.329 121.223 -0.345 0.000 2.022 39 L HA 0.116 4.456 4.340 0.000 0.000 0.204 39 L C 0.278 176.795 176.870 -0.588 0.000 1.076 39 L CA 1.642 55.978 54.840 -0.841 0.000 0.749 39 L CB -0.727 40.563 42.059 -1.283 0.000 0.903 39 L HN 0.621 nan 8.230 nan 0.000 0.439 40 F N -3.352 116.629 119.950 0.051 0.000 2.665 40 F HA 0.518 5.046 4.527 0.000 0.000 0.308 40 F C 0.075 175.950 175.800 0.125 0.000 1.112 40 F CA -1.621 56.453 58.000 0.123 0.000 0.972 40 F CB 0.094 39.184 39.000 0.151 0.000 1.295 40 F HN -0.056 nan 8.300 nan 0.000 0.440 41 S N 0.866 116.795 115.700 0.382 0.000 2.590 41 S HA 0.836 5.306 4.470 0.000 0.000 0.282 41 S C -1.257 173.504 174.600 0.268 0.000 1.136 41 S CA -0.504 57.865 58.200 0.282 0.000 1.030 41 S CB 1.716 65.041 63.200 0.207 0.000 1.195 41 S HN 0.815 nan 8.310 nan 0.000 0.506 42 F N 0.545 120.446 119.950 -0.082 0.000 2.588 42 F HA 0.368 4.895 4.527 0.000 0.000 0.318 42 F C -1.393 174.156 175.800 -0.419 0.000 1.155 42 F CA -0.679 57.150 58.000 -0.285 0.000 0.967 42 F CB 1.719 40.449 39.000 -0.450 0.000 1.236 42 F HN 0.637 nan 8.300 nan 0.000 0.455 43 D N 5.096 124.994 120.400 -0.836 0.000 2.339 43 D HA 0.147 4.787 4.640 0.000 0.000 0.241 43 D C 0.493 176.391 176.300 -0.670 0.000 1.183 43 D CA 0.068 53.740 54.000 -0.548 0.000 0.859 43 D CB 0.582 41.162 40.800 -0.366 0.000 1.067 43 D HN 0.444 nan 8.370 nan 0.000 0.484 44 F N 1.511 121.394 119.950 -0.112 0.000 2.661 44 F HA -0.052 4.475 4.527 0.000 0.000 0.298 44 F C 2.343 178.130 175.800 -0.022 0.000 1.137 44 F CA 0.122 58.138 58.000 0.026 0.000 1.454 44 F CB 0.078 39.133 39.000 0.092 0.000 1.103 44 F HN 0.270 nan 8.300 nan 0.000 0.577 45 S N -0.377 115.366 115.700 0.073 0.000 2.317 45 S HA -0.153 4.317 4.470 0.000 0.000 0.212 45 S C 1.696 176.287 174.600 -0.014 0.000 1.030 45 S CA 0.671 58.891 58.200 0.034 0.000 0.970 45 S CB -0.508 62.698 63.200 0.010 0.000 0.928 45 S HN 0.210 nan 8.310 nan 0.000 0.451 46 Q N 1.670 121.422 119.800 -0.080 0.000 2.488 46 Q HA 0.170 4.510 4.340 0.000 0.000 0.211 46 Q C 0.081 176.003 176.000 -0.130 0.000 0.967 46 Q CA 0.040 55.785 55.803 -0.096 0.000 0.926 46 Q CB -0.571 28.097 28.738 -0.117 0.000 0.992 46 Q HN 0.481 nan 8.270 nan 0.000 0.506 47 N N 0.055 118.647 118.700 -0.181 0.000 2.727 47 N HA -0.184 4.556 4.740 0.000 0.000 0.251 47 N C -1.246 174.063 175.510 -0.334 0.000 1.040 47 N CA 1.027 53.979 53.050 -0.163 0.000 0.712 47 N CB -0.619 37.915 38.487 0.077 0.000 0.912 47 N HN 0.294 nan 8.380 nan 0.000 0.545 48 T N -0.289 113.759 114.554 -0.844 0.000 2.868 48 T HA 0.444 4.794 4.350 0.000 0.000 0.306 48 T C -0.470 173.683 174.700 -0.911 0.000 1.224 48 T CA -0.586 61.143 62.100 -0.618 0.000 1.012 48 T CB 1.397 70.091 68.868 -0.291 0.000 1.221 48 T HN 0.266 nan 8.240 nan 0.000 0.499 49 R N 1.054 121.355 120.500 -0.332 0.000 2.531 49 R HA 0.647 4.987 4.340 0.000 0.000 0.273 49 R C -0.930 175.279 176.300 -0.151 0.000 1.070 49 R CA -0.599 55.411 56.100 -0.150 0.000 1.112 49 R CB 1.028 31.190 30.300 -0.229 0.000 1.049 49 R HN 0.355 nan 8.270 nan 0.000 0.508 50 V N 4.331 124.243 119.914 -0.004 0.000 2.409 50 V HA 0.255 4.375 4.120 0.000 0.000 0.290 50 V C -2.086 174.156 176.094 0.247 0.000 1.017 50 V CA -1.988 60.349 62.300 0.062 0.000 0.841 50 V CB 1.573 33.415 31.823 0.032 0.000 1.003 50 V HN 0.761 nan 8.190 nan 0.000 0.426 51 P HA 0.095 nan 4.420 nan 0.000 0.268 51 P C 0.190 177.704 177.300 0.358 0.000 1.204 51 P CA -0.220 63.162 63.100 0.471 0.000 0.768 51 P CB 1.423 33.342 31.700 0.364 0.000 0.842 52 R N 3.534 124.309 120.500 0.459 0.000 2.189 52 R HA 0.142 4.482 4.340 0.000 0.000 0.218 52 R C 0.296 176.700 176.300 0.173 0.000 1.074 52 R CA 1.301 57.579 56.100 0.297 0.000 0.991 52 R CB -0.456 30.025 30.300 0.302 0.000 0.883 52 R HN 0.529 nan 8.270 nan 0.000 0.457 53 L N -0.426 120.862 121.223 0.107 0.000 2.445 53 L HA 0.382 4.722 4.340 0.000 0.000 0.262 53 L C -2.028 174.618 176.870 -0.373 0.000 0.974 53 L CA -2.422 52.223 54.840 -0.325 0.000 0.822 53 L CB 2.796 44.401 42.059 -0.757 0.000 1.339 53 L HN -0.159 nan 8.230 nan 0.000 0.409 54 P HA -0.142 nan 4.420 nan 0.000 0.217 54 P C 0.467 177.592 177.300 -0.292 0.000 1.148 54 P CA 1.093 64.069 63.100 -0.207 0.000 0.828 54 P CB 0.241 31.840 31.700 -0.168 0.000 0.783 55 D N -1.420 118.716 120.400 -0.440 0.000 2.172 55 D HA -0.188 4.452 4.640 0.000 0.000 0.196 55 D C 1.474 177.554 176.300 -0.366 0.000 0.999 55 D CA 1.219 54.974 54.000 -0.408 0.000 0.856 55 D CB -0.808 39.702 40.800 -0.483 0.000 0.934 55 D HN 0.197 nan 8.370 nan 0.000 0.453 56 F N 0.792 120.679 119.950 -0.106 0.000 2.094 56 F HA 0.159 4.686 4.527 -0.000 0.000 0.291 56 F C 2.591 178.188 175.800 -0.339 0.000 1.109 56 F CA 0.282 58.221 58.000 -0.101 0.000 1.221 56 F CB -1.377 37.766 39.000 0.238 0.000 1.014 56 F HN -0.028 nan 8.300 nan 0.000 0.473 57 A N 0.558 123.390 122.820 0.021 0.000 1.434 57 A HA -0.483 3.837 4.320 0.000 0.000 0.361 57 A C 2.053 179.519 177.584 -0.196 0.000 4.569 57 A CA 3.083 55.070 52.037 -0.084 0.000 0.985 57 A CB -1.723 17.196 19.000 -0.135 0.000 0.666 57 A HN 0.550 nan 8.150 nan 0.000 0.527 58 E N -1.966 117.972 120.200 -0.437 0.000 2.169 58 E HA -0.270 4.080 4.350 0.000 0.000 0.202 58 E C 1.794 178.224 176.600 -0.283 0.000 1.016 58 E CA 1.674 57.804 56.400 -0.451 0.000 0.817 58 E CB -0.269 29.026 29.700 -0.676 0.000 0.736 58 E HN 0.947 nan 8.360 nan 0.000 0.462 59 W N -0.358 121.013 121.300 0.119 0.000 2.576 59 W HA 0.248 4.908 4.660 0.000 0.000 0.270 59 W C 2.215 178.738 176.519 0.007 0.000 1.255 59 W CA 0.400 57.809 57.345 0.108 0.000 1.314 59 W CB -0.637 28.939 29.460 0.193 0.000 1.101 59 W HN 0.056 nan 8.180 nan 0.000 0.595 60 A N 0.417 123.260 122.820 0.038 0.000 2.119 60 A HA -0.158 4.162 4.320 0.000 0.000 0.217 60 A C 1.963 179.444 177.584 -0.171 0.000 1.153 60 A CA 1.640 53.451 52.037 -0.376 0.000 0.692 60 A CB -0.488 18.261 19.000 -0.418 0.000 0.799 60 A HN 0.232 nan 8.150 nan 0.000 0.458 61 Q N 0.379 120.139 119.800 -0.066 0.000 1.990 61 Q HA 0.078 4.418 4.340 0.000 0.000 0.200 61 Q C 1.583 177.579 176.000 -0.007 0.000 0.980 61 Q CA 1.982 57.760 55.803 -0.041 0.000 0.832 61 Q CB -0.846 27.870 28.738 -0.037 0.000 0.897 61 Q HN 0.458 nan 8.270 nan 0.000 0.427 62 G N -1.473 107.346 108.800 0.032 0.000 3.152 62 G HA2 0.083 4.043 3.960 0.000 0.000 0.157 62 G HA3 0.083 4.043 3.960 0.000 0.000 0.157 62 G C -0.186 174.736 174.900 0.037 0.000 1.786 62 G CA 0.505 45.631 45.100 0.043 0.000 1.055 62 G HN 0.520 nan 8.290 nan 0.000 0.528 63 Q N -2.016 117.810 119.800 0.044 0.000 2.374 63 Q HA -0.257 4.083 4.340 0.000 0.000 0.154 63 Q C 1.554 177.569 176.000 0.025 0.000 1.717 63 Q CA 1.620 57.443 55.803 0.032 0.000 1.142 63 Q CB -1.769 26.993 28.738 0.040 0.000 1.099 63 Q HN 1.699 nan 8.270 nan 0.000 0.912 64 G N 1.811 110.630 108.800 0.032 0.000 2.483 64 G HA2 -0.322 3.638 3.960 0.000 0.000 0.309 64 G HA3 -0.322 3.638 3.960 0.000 0.000 0.309 64 G C 0.161 175.079 174.900 0.030 0.000 0.908 64 G CA 1.077 46.198 45.100 0.035 0.000 0.943 64 G HN 0.726 nan 8.290 nan 0.000 0.511 65 D N -0.904 119.512 120.400 0.027 0.000 2.324 65 D HA 0.332 4.972 4.640 0.000 0.000 0.235 65 D C 1.986 178.304 176.300 0.031 0.000 1.095 65 D CA 0.695 54.705 54.000 0.017 0.000 0.871 65 D CB -0.473 40.324 40.800 -0.005 0.000 0.906 65 D HN 0.516 nan 8.370 nan 0.000 0.522 66 A N 1.479 124.326 122.820 0.045 0.000 1.954 66 A HA -0.334 3.986 4.320 0.000 0.000 0.222 66 A C 2.350 179.979 177.584 0.074 0.000 1.199 66 A CA 2.777 54.852 52.037 0.063 0.000 0.657 66 A CB -1.035 18.017 19.000 0.087 0.000 0.823 66 A HN 0.462 nan 8.150 nan 0.000 0.463 67 S N -0.047 115.694 115.700 0.068 0.000 2.419 67 S HA 0.037 4.507 4.470 0.000 0.000 0.235 67 S C 1.987 176.655 174.600 0.113 0.000 1.019 67 S CA 1.407 59.655 58.200 0.079 0.000 0.982 67 S CB -0.643 62.587 63.200 0.050 0.000 0.789 67 S HN 0.982 nan 8.310 nan 0.000 0.490 68 A N 1.918 124.799 122.820 0.102 0.000 1.855 68 A HA 0.176 4.496 4.320 0.000 0.000 0.213 68 A C 2.090 179.789 177.584 0.191 0.000 1.195 68 A CA 1.068 53.194 52.037 0.149 0.000 0.610 68 A CB -0.817 18.241 19.000 0.097 0.000 0.837 68 A HN 0.395 nan 8.150 nan 0.000 0.444 69 I N 0.722 121.370 120.570 0.129 0.000 2.145 69 I HA -0.336 3.834 4.170 0.000 0.000 0.244 69 I C 2.911 179.099 176.117 0.119 0.000 1.075 69 I CA 1.566 62.923 61.300 0.095 0.000 1.332 69 I CB -0.709 37.251 38.000 -0.067 0.000 1.033 69 I HN 0.344 nan 8.210 nan 0.000 0.410 70 A N -0.171 122.727 122.820 0.131 0.000 1.873 70 A HA -0.308 4.012 4.320 0.000 0.000 0.218 70 A C 2.403 180.071 177.584 0.140 0.000 1.193 70 A CA 2.213 54.331 52.037 0.135 0.000 0.629 70 A CB -1.338 17.745 19.000 0.139 0.000 0.826 70 A HN 0.476 nan 8.150 nan 0.000 0.447 71 F N 0.955 120.947 119.950 0.069 0.000 2.102 71 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 71 F C 1.942 177.810 175.800 0.114 0.000 1.105 71 F CA 2.045 60.092 58.000 0.078 0.000 1.239 71 F CB -0.149 38.885 39.000 0.055 0.000 0.991 71 F HN 0.238 nan 8.300 nan 0.000 0.474 72 D N 0.778 121.177 120.400 -0.002 0.000 2.087 72 D HA -0.257 4.383 4.640 0.000 0.000 0.192 72 D C 2.159 178.405 176.300 -0.091 0.000 0.993 72 D CA 1.662 55.638 54.000 -0.039 0.000 0.828 72 D CB -0.641 40.234 40.800 0.125 0.000 0.968 72 D HN 0.327 nan 8.370 nan 0.000 0.448 73 K N 0.757 121.126 120.400 -0.052 0.000 2.015 73 K HA -0.192 4.128 4.320 0.000 0.000 0.216 73 K C 2.195 178.705 176.600 -0.151 0.000 1.052 73 K CA 2.039 58.260 56.287 -0.110 0.000 0.937 73 K CB -0.042 32.408 32.500 -0.084 0.000 0.719 73 K HN -0.007 nan 8.250 nan 0.000 0.446 74 S N 0.664 116.280 115.700 -0.140 0.000 2.359 74 S HA -0.190 4.280 4.470 0.000 0.000 0.223 74 S C 1.678 176.166 174.600 -0.188 0.000 1.039 74 S CA 1.552 59.667 58.200 -0.141 0.000 1.042 74 S CB -0.679 62.467 63.200 -0.091 0.000 0.915 74 S HN 0.423 nan 8.310 nan 0.000 0.439 75 F N 1.615 121.302 119.950 -0.439 0.000 2.120 75 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 75 F C 2.658 178.336 175.800 -0.203 0.000 1.095 75 F CA 0.700 58.475 58.000 -0.375 0.000 1.249 75 F CB -0.898 37.774 39.000 -0.546 0.000 0.995 75 F HN 0.277 nan 8.300 nan 0.000 0.480 76 c N 0.836 119.297 118.600 -0.232 0.000 2.491 76 c HA -0.200 4.370 4.570 0.000 0.000 0.283 76 c C 2.803 176.733 174.090 -0.267 0.000 1.238 76 c CA 1.779 57.974 56.329 -0.224 0.000 1.735 76 c CB -1.237 41.202 42.510 -0.118 0.000 2.080 76 c HN 0.589 nan 8.230 nan 0.000 0.463 77 E N -0.251 119.816 120.200 -0.221 0.000 2.187 77 E HA -0.307 4.043 4.350 0.000 0.000 0.199 77 E C 2.129 178.609 176.600 -0.201 0.000 1.004 77 E CA 1.607 57.892 56.400 -0.192 0.000 0.813 77 E CB -0.360 29.237 29.700 -0.171 0.000 0.736 77 E HN 0.658 nan 8.360 nan 0.000 0.468 78 M N 0.687 120.134 119.600 -0.255 0.000 2.086 78 M HA -0.190 4.290 4.480 0.000 0.000 0.261 78 M C 2.133 178.265 176.300 -0.281 0.000 1.067 78 M CA 1.600 56.748 55.300 -0.254 0.000 1.116 78 M CB -0.246 32.181 32.600 -0.288 0.000 1.348 78 M HN 0.152 nan 8.290 nan 0.000 0.407 79 L N -0.220 120.756 121.223 -0.411 0.000 2.083 79 L HA -0.264 4.077 4.340 0.000 0.000 0.209 79 L C 2.596 179.359 176.870 -0.179 0.000 1.083 79 L CA 0.891 55.541 54.840 -0.317 0.000 0.752 79 L CB -0.777 41.065 42.059 -0.362 0.000 0.899 79 L HN 0.323 nan 8.230 nan 0.000 0.433 80 M N -0.655 118.847 119.600 -0.164 0.000 2.229 80 M HA -0.167 4.313 4.480 0.000 0.000 0.264 80 M C 2.334 178.578 176.300 -0.094 0.000 1.063 80 M CA 1.514 56.749 55.300 -0.109 0.000 1.114 80 M CB -1.086 31.451 32.600 -0.105 0.000 1.387 80 M HN 0.234 nan 8.290 nan 0.000 0.420 81 R N 0.128 120.564 120.500 -0.107 0.000 2.057 81 R HA -0.114 4.226 4.340 0.000 0.000 0.229 81 R C 1.956 178.215 176.300 -0.068 0.000 1.136 81 R CA 1.230 57.281 56.100 -0.083 0.000 0.952 81 R CB 0.282 30.531 30.300 -0.085 0.000 0.848 81 R HN 0.302 nan 8.270 nan 0.000 0.430 82 E N -0.044 120.109 120.200 -0.078 0.000 2.038 82 E HA -0.062 4.288 4.350 0.000 0.000 0.190 82 E C 2.225 178.796 176.600 -0.049 0.000 0.967 82 E CA 0.925 57.290 56.400 -0.057 0.000 0.816 82 E CB -0.636 29.030 29.700 -0.056 0.000 0.784 82 E HN 0.124 nan 8.360 nan 0.000 0.456 83 V N 2.515 122.393 119.914 -0.061 0.000 2.231 83 V HA -0.298 3.822 4.120 0.000 0.000 0.248 83 V C 2.479 178.554 176.094 -0.031 0.000 1.054 83 V CA 2.275 64.550 62.300 -0.042 0.000 1.015 83 V CB -1.156 30.638 31.823 -0.049 0.000 0.638 83 V HN 0.133 nan 8.190 nan 0.000 0.444 84 S N 0.830 116.507 115.700 -0.038 0.000 2.404 84 S HA -0.211 4.259 4.470 0.000 0.000 0.230 84 S C 0.203 174.790 174.600 -0.022 0.000 1.046 84 S CA 2.403 60.587 58.200 -0.027 0.000 1.135 84 S CB -1.958 61.222 63.200 -0.033 0.000 1.056 84 S HN 0.493 nan 8.310 nan 0.000 0.426 85 P HA -0.198 nan 4.420 nan 0.000 0.218 85 P C 1.407 178.698 177.300 -0.015 0.000 1.154 85 P CA 1.608 64.696 63.100 -0.021 0.000 0.872 85 P CB -0.049 31.637 31.700 -0.024 0.000 0.790 86 K N 0.757 121.148 120.400 -0.015 0.000 2.020 86 K HA -0.150 4.170 4.320 0.000 0.000 0.212 86 K C 1.549 178.145 176.600 -0.006 0.000 1.050 86 K CA 1.759 58.040 56.287 -0.010 0.000 0.929 86 K CB -1.263 31.232 32.500 -0.009 0.000 0.714 86 K HN 0.221 nan 8.250 nan 0.000 0.443 87 L N -1.386 119.833 121.223 -0.006 0.000 2.769 87 L HA 0.437 4.777 4.340 0.000 0.000 0.240 87 L C -0.219 176.650 176.870 -0.002 0.000 1.163 87 L CA -0.577 54.262 54.840 -0.002 0.000 0.962 87 L CB 0.158 42.218 42.059 0.002 0.000 1.258 87 L HN -0.141 nan 8.230 nan 0.000 0.513 88 E N 2.536 122.733 120.200 -0.005 0.000 2.406 88 E HA 0.177 4.527 4.350 0.000 0.000 0.258 88 E C 1.190 177.788 176.600 -0.004 0.000 1.043 88 E CA 1.115 57.512 56.400 -0.005 0.000 0.929 88 E CB 0.980 30.674 29.700 -0.010 0.000 0.969 88 E HN 0.536 nan 8.360 nan 0.000 0.462 89 G N 3.786 112.585 108.800 -0.002 0.000 2.176 89 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 89 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 89 G C 0.899 175.799 174.900 -0.001 0.000 0.979 89 G CA 0.574 45.673 45.100 -0.001 0.000 0.641 89 G HN 0.546 nan 8.290 nan 0.000 0.530 90 Q N -0.118 119.682 119.800 0.000 0.000 2.165 90 Q HA 0.341 4.681 4.340 0.000 0.000 0.197 90 Q C 1.537 177.538 176.000 0.002 0.000 0.952 90 Q CA 1.217 57.020 55.803 0.001 0.000 0.848 90 Q CB 0.138 28.876 28.738 0.001 0.000 0.931 90 Q HN 0.967 nan 8.270 nan 0.000 0.470 91 I N -1.349 119.223 120.570 0.004 0.000 2.892 91 I HA 0.564 4.734 4.170 0.000 0.000 0.306 91 I C -2.439 173.682 176.117 0.007 0.000 1.078 91 I CA -2.675 58.628 61.300 0.004 0.000 1.032 91 I CB 1.658 39.661 38.000 0.006 0.000 1.229 91 I HN -0.118 nan 8.210 nan 0.000 0.435 92 P HA 0.115 nan 4.420 nan 0.000 0.268 92 P C -0.412 176.899 177.300 0.017 0.000 1.205 92 P CA -0.143 62.961 63.100 0.007 0.000 0.771 92 P CB 1.262 32.963 31.700 0.000 0.000 0.858 93 V N -0.004 119.925 119.914 0.026 0.000 2.461 93 V HA 0.244 4.364 4.120 0.000 0.000 0.275 93 V C 0.354 176.486 176.094 0.063 0.000 1.047 93 V CA -0.571 61.760 62.300 0.052 0.000 0.955 93 V CB 0.413 32.267 31.823 0.053 0.000 0.988 93 V HN 0.477 nan 8.190 nan 0.000 0.471 94 S N 5.938 121.689 115.700 0.084 0.000 2.429 94 S HA 0.306 4.776 4.470 0.000 0.000 0.292 94 S C 0.127 174.830 174.600 0.171 0.000 1.183 94 S CA -0.239 57.980 58.200 0.032 0.000 1.088 94 S CB -0.229 62.904 63.200 -0.111 0.000 1.018 94 S HN 0.851 nan 8.310 nan 0.000 0.511 95 R N 2.090 122.659 120.500 0.116 0.000 2.604 95 R HA 0.605 4.945 4.340 0.000 0.000 0.287 95 R C -0.216 176.160 176.300 0.125 0.000 0.970 95 R CA -0.526 55.688 56.100 0.189 0.000 0.946 95 R CB 1.332 31.689 30.300 0.096 0.000 1.127 95 R HN 0.688 nan 8.270 nan 0.000 0.473 96 G N 4.349 113.268 108.800 0.199 0.000 2.675 96 G HA2 0.307 4.267 3.960 0.000 0.000 0.297 96 G HA3 0.307 4.267 3.960 0.000 0.000 0.297 96 G C -0.576 174.290 174.900 -0.056 0.000 1.399 96 G CA -0.660 44.478 45.100 0.063 0.000 0.981 96 G HN 0.461 nan 8.290 nan 0.000 0.519 97 L N 4.852 125.983 121.223 -0.153 0.000 2.530 97 L HA 0.175 4.515 4.340 0.000 0.000 0.273 97 L C -1.488 175.272 176.870 -0.184 0.000 1.141 97 L CA -1.123 53.546 54.840 -0.286 0.000 0.905 97 L CB 0.922 42.760 42.059 -0.370 0.000 1.202 97 L HN 0.341 nan 8.230 nan 0.000 0.473 98 P HA 0.097 nan 4.420 nan 0.000 0.271 98 P C -0.768 176.485 177.300 -0.079 0.000 1.218 98 P CA -0.191 62.797 63.100 -0.186 0.000 0.780 98 P CB 1.629 33.142 31.700 -0.312 0.000 0.901 99 V N 2.282 122.117 119.914 -0.132 0.000 2.540 99 V HA 0.629 4.749 4.120 0.000 0.000 0.302 99 V C 0.285 176.275 176.094 -0.173 0.000 1.035 99 V CA -0.743 61.493 62.300 -0.107 0.000 0.873 99 V CB 1.549 33.329 31.823 -0.072 0.000 0.992 99 V HN 0.791 nan 8.190 nan 0.000 0.428 100 A N 4.156 126.886 122.820 -0.149 0.000 2.350 100 A HA 0.900 5.220 4.320 0.000 0.000 0.324 100 A C -0.533 177.002 177.584 -0.082 0.000 1.118 100 A CA -0.574 51.353 52.037 -0.183 0.000 0.783 100 A CB 1.211 20.063 19.000 -0.247 0.000 1.236 100 A HN 0.827 nan 8.150 nan 0.000 0.457 101 E N 0.345 120.537 120.200 -0.014 0.000 2.340 101 E HA 0.598 4.948 4.350 0.000 0.000 0.273 101 E C -1.557 175.094 176.600 0.085 0.000 0.891 101 E CA -0.774 55.702 56.400 0.128 0.000 0.757 101 E CB 2.597 32.489 29.700 0.321 0.000 1.231 101 E HN 0.416 nan 8.360 nan 0.000 0.439 102 V N 2.783 122.797 119.914 0.167 0.000 2.656 102 V HA 0.670 4.790 4.120 0.000 0.000 0.307 102 V C -0.834 175.444 176.094 0.306 0.000 1.051 102 V CA -0.810 61.532 62.300 0.071 0.000 0.893 102 V CB 0.866 32.766 31.823 0.128 0.000 0.999 102 V HN 0.676 nan 8.190 nan 0.000 0.426 103 F N 0.243 120.249 119.950 0.094 0.000 2.817 103 F HA 0.820 5.348 4.527 0.000 0.000 0.317 103 F C -0.298 175.443 175.800 -0.100 0.000 1.168 103 F CA -0.870 57.187 58.000 0.096 0.000 0.911 103 F CB 1.351 40.432 39.000 0.134 0.000 1.337 103 F HN 0.501 nan 8.300 nan 0.000 0.464 104 T N -0.424 114.274 114.554 0.239 0.000 2.902 104 T HA 0.472 4.822 4.350 0.000 0.000 0.283 104 T C 0.660 175.510 174.700 0.249 0.000 1.009 104 T CA -0.815 61.340 62.100 0.092 0.000 1.051 104 T CB 1.579 70.501 68.868 0.090 0.000 0.999 104 T HN 0.827 nan 8.240 nan 0.000 0.474 105 L N 0.373 121.695 121.223 0.165 0.000 1.994 105 L HA 0.032 4.372 4.340 0.000 0.000 0.208 105 L C 1.220 178.169 176.870 0.131 0.000 1.071 105 L CA 1.466 56.415 54.840 0.181 0.000 0.745 105 L CB -0.256 41.875 42.059 0.121 0.000 0.892 105 L HN 0.717 nan 8.230 nan 0.000 0.431 106 K N -0.324 120.128 120.400 0.087 0.000 2.166 106 K HA 0.356 4.676 4.320 0.000 0.000 0.245 106 K C -2.325 174.312 176.600 0.061 0.000 0.967 106 K CA -2.056 54.264 56.287 0.055 0.000 0.863 106 K CB 0.861 33.373 32.500 0.021 0.000 1.107 106 K HN -0.140 nan 8.250 nan 0.000 0.436 107 P HA -0.069 nan 4.420 nan 0.000 0.270 107 P C -0.534 176.777 177.300 0.019 0.000 1.227 107 P CA -0.496 62.630 63.100 0.044 0.000 0.788 107 P CB 0.443 32.155 31.700 0.020 0.000 0.926 108 L N 2.018 123.250 121.223 0.015 0.000 2.462 108 L HA 0.119 4.459 4.340 0.000 0.000 0.272 108 L C 0.317 177.077 176.870 -0.183 0.000 1.166 108 L CA 1.023 55.821 54.840 -0.070 0.000 0.880 108 L CB -0.743 41.272 42.059 -0.073 0.000 1.142 108 L HN 0.287 nan 8.230 nan 0.000 0.473 109 E N 5.994 126.075 120.200 -0.199 0.000 2.460 109 E HA 0.153 4.503 4.350 0.000 0.000 0.249 109 E C -0.852 175.674 176.600 -0.124 0.000 0.962 109 E CA -0.404 55.903 56.400 -0.155 0.000 0.787 109 E CB 0.681 30.339 29.700 -0.071 0.000 1.341 109 E HN 0.454 nan 8.360 nan 0.000 0.407 110 F N 0.819 120.769 119.950 -0.001 0.000 2.642 110 F HA -0.044 4.483 4.527 -0.000 0.000 0.371 110 F C 1.913 177.690 175.800 -0.039 0.000 1.120 110 F CA 1.771 59.760 58.000 -0.018 0.000 1.331 110 F CB 0.490 39.480 39.000 -0.017 0.000 1.044 110 F HN 0.808 nan 8.300 nan 0.000 0.594 111 G N 2.051 110.957 108.800 0.176 0.000 2.302 111 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 111 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 111 G C 0.202 175.101 174.900 -0.003 0.000 0.995 111 G CA 0.125 45.264 45.100 0.064 0.000 0.622 111 G HN 0.545 nan 8.290 nan 0.000 0.538 112 K N 1.471 121.855 120.400 -0.026 0.000 2.172 112 K HA 0.462 4.782 4.320 0.000 0.000 0.276 112 K C -2.502 174.021 176.600 -0.130 0.000 1.013 112 K CA -2.005 54.245 56.287 -0.061 0.000 0.913 112 K CB 1.321 33.794 32.500 -0.046 0.000 1.055 112 K HN -0.005 nan 8.250 nan 0.000 0.461 113 P HA -0.084 nan 4.420 nan 0.000 0.263 113 P C -0.698 176.492 177.300 -0.183 0.000 1.175 113 P CA 0.434 63.437 63.100 -0.162 0.000 0.761 113 P CB 0.468 32.110 31.700 -0.097 0.000 0.794 114 N N 0.888 119.430 118.700 -0.264 0.000 3.316 114 N HA 0.522 5.262 4.740 0.000 0.000 0.300 114 N C -1.479 174.030 175.510 -0.000 0.000 1.567 114 N CA -0.370 52.581 53.050 -0.166 0.000 0.821 114 N CB 1.870 40.210 38.487 -0.245 0.000 1.748 114 N HN 0.117 nan 8.380 nan 0.000 0.603 115 T N 0.866 115.491 114.554 0.117 0.000 3.109 115 T HA 0.443 4.793 4.350 0.000 0.000 0.311 115 T C -0.391 174.272 174.700 -0.062 0.000 1.011 115 T CA -0.488 61.657 62.100 0.074 0.000 1.026 115 T CB 0.965 69.853 68.868 0.034 0.000 1.047 115 T HN 0.223 nan 8.240 nan 0.000 0.448 116 L N 2.759 123.739 121.223 -0.405 0.000 2.395 116 L HA 0.682 5.022 4.340 0.000 0.000 0.269 116 L C -0.317 176.359 176.870 -0.323 0.000 1.133 116 L CA -0.787 53.662 54.840 -0.652 0.000 0.812 116 L CB 1.033 42.354 42.059 -1.230 0.000 1.125 116 L HN 0.351 nan 8.230 nan 0.000 0.452 117 V N 1.739 121.464 119.914 -0.314 0.000 2.487 117 V HA 0.236 4.356 4.120 0.000 0.000 0.298 117 V C -0.575 175.313 176.094 -0.343 0.000 1.028 117 V CA -0.665 61.436 62.300 -0.332 0.000 0.860 117 V CB 1.869 33.327 31.823 -0.608 0.000 0.991 117 V HN 0.857 nan 8.190 nan 0.000 0.427 118 c N 6.642 125.148 118.600 -0.156 0.000 2.251 118 c HA 0.627 5.197 4.570 0.000 0.000 0.323 118 c C -0.411 173.492 174.090 -0.312 0.000 1.241 118 c CA -0.692 55.433 56.329 -0.340 0.000 1.601 118 c CB -0.694 41.425 42.510 -0.652 0.000 2.251 118 c HN 0.760 nan 8.230 nan 0.000 0.488 119 F N 7.767 127.442 119.950 -0.458 0.000 2.361 119 F HA 0.704 5.231 4.527 0.000 0.000 0.364 119 F C -0.489 175.090 175.800 -0.368 0.000 1.120 119 F CA -1.046 56.648 58.000 -0.510 0.000 1.102 119 F CB 0.450 39.280 39.000 -0.283 0.000 1.183 119 F HN 0.446 nan 8.300 nan 0.000 0.476 120 I N 5.391 125.419 120.570 -0.903 0.000 2.359 120 I HA 0.430 4.601 4.170 0.000 0.000 0.294 120 I C -0.260 175.310 176.117 -0.913 0.000 0.987 120 I CA -0.037 60.842 61.300 -0.701 0.000 1.225 120 I CB 1.627 39.378 38.000 -0.415 0.000 1.366 120 I HN 0.606 nan 8.210 nan 0.000 0.466 121 S N 3.302 118.611 115.700 -0.650 0.000 2.599 121 S HA 0.625 5.095 4.470 0.000 0.000 0.287 121 S C 0.030 174.496 174.600 -0.223 0.000 1.105 121 S CA -0.823 57.096 58.200 -0.468 0.000 0.899 121 S CB 1.491 64.445 63.200 -0.411 0.000 1.100 121 S HN 0.654 nan 8.310 nan 0.000 0.482 122 N N -0.996 117.631 118.700 -0.123 0.000 2.747 122 N HA -0.167 4.573 4.740 0.000 0.000 0.249 122 N C -0.893 174.602 175.510 -0.026 0.000 1.107 122 N CA 0.394 53.409 53.050 -0.057 0.000 0.707 122 N CB -1.459 36.985 38.487 -0.072 0.000 1.054 122 N HN 0.741 nan 8.380 nan 0.000 0.555 123 L N 1.054 122.280 121.223 0.005 0.000 2.385 123 L HA 0.591 4.931 4.340 0.000 0.000 0.281 123 L C -0.862 176.172 176.870 0.274 0.000 1.106 123 L CA 0.269 55.133 54.840 0.040 0.000 0.856 123 L CB -0.167 41.905 42.059 0.022 0.000 1.186 123 L HN 0.236 nan 8.230 nan 0.000 0.453 124 F N 6.617 126.628 119.950 0.102 0.000 2.670 124 F HA 0.503 5.030 4.527 0.000 0.000 0.332 124 F C -2.561 173.386 175.800 0.246 0.000 1.179 124 F CA -1.326 56.776 58.000 0.171 0.000 1.076 124 F CB 1.713 40.784 39.000 0.118 0.000 1.322 124 F HN 0.399 nan 8.300 nan 0.000 0.515 125 P HA 0.266 nan 4.420 nan 0.000 0.276 125 P C -2.642 174.418 177.300 -0.401 0.000 1.252 125 P CA -1.522 61.135 63.100 -0.738 0.000 0.802 125 P CB 0.349 31.706 31.700 -0.572 0.000 1.035 126 P HA 0.042 nan 4.420 nan 0.000 0.252 126 P C -0.819 176.290 177.300 -0.319 0.000 1.694 126 P CA 0.671 63.404 63.100 -0.612 0.000 1.163 126 P CB -0.525 30.342 31.700 -1.389 0.000 1.934 127 T N 4.259 118.706 114.554 -0.179 0.000 3.143 127 T HA 0.578 4.928 4.350 0.000 0.000 0.312 127 T C -0.346 174.322 174.700 -0.054 0.000 0.986 127 T CA -0.382 61.636 62.100 -0.136 0.000 1.024 127 T CB 0.645 69.390 68.868 -0.204 0.000 1.030 127 T HN 0.301 nan 8.240 nan 0.000 0.448 128 L N 1.036 122.245 121.223 -0.024 0.000 3.041 128 L HA 0.972 5.312 4.340 0.000 0.000 0.278 128 L C -1.555 175.307 176.870 -0.012 0.000 1.051 128 L CA -1.214 53.632 54.840 0.011 0.000 0.957 128 L CB 2.021 44.105 42.059 0.042 0.000 1.538 128 L HN 0.555 nan 8.230 nan 0.000 0.393 129 T N -0.941 113.600 114.554 -0.022 0.000 3.071 129 T HA 0.687 5.037 4.350 0.000 0.000 0.311 129 T C -0.902 173.761 174.700 -0.062 0.000 1.042 129 T CA -0.646 61.437 62.100 -0.029 0.000 1.028 129 T CB 1.615 70.469 68.868 -0.023 0.000 1.068 129 T HN 0.559 nan 8.240 nan 0.000 0.451 130 V N 3.808 123.683 119.914 -0.065 0.000 2.417 130 V HA 0.562 4.682 4.120 0.000 0.000 0.291 130 V C -0.469 175.569 176.094 -0.094 0.000 1.024 130 V CA -0.814 61.404 62.300 -0.138 0.000 0.861 130 V CB 1.423 33.139 31.823 -0.177 0.000 0.985 130 V HN 0.924 nan 8.190 nan 0.000 0.436 131 N N 3.244 121.858 118.700 -0.143 0.000 2.258 131 N HA 0.454 5.194 4.740 0.000 0.000 0.299 131 N C -1.557 173.927 175.510 -0.044 0.000 1.047 131 N CA -0.498 52.540 53.050 -0.020 0.000 0.814 131 N CB 2.539 41.024 38.487 -0.003 0.000 1.413 131 N HN 0.555 nan 8.380 nan 0.000 0.478 132 W N 1.003 122.303 121.300 0.001 0.000 2.570 132 W HA 0.398 5.058 4.660 -0.000 0.000 0.337 132 W C 0.083 176.629 176.519 0.046 0.000 1.067 132 W CA -0.244 57.114 57.345 0.021 0.000 1.229 132 W CB 1.245 30.724 29.460 0.033 0.000 1.355 132 W HN 0.331 nan 8.180 nan 0.000 0.555 133 Q N 1.447 121.445 119.800 0.330 0.000 2.605 133 Q HA 0.747 5.087 4.340 0.000 0.000 0.296 133 Q C -1.741 174.346 176.000 0.144 0.000 1.056 133 Q CA -1.184 54.736 55.803 0.195 0.000 0.778 133 Q CB 2.096 30.913 28.738 0.133 0.000 1.497 133 Q HN 0.353 nan 8.270 nan 0.000 0.443 134 L N 1.355 122.592 121.223 0.023 0.000 2.563 134 L HA 0.423 4.763 4.340 0.000 0.000 0.259 134 L C -1.514 175.356 176.870 -0.001 0.000 1.034 134 L CA 0.185 54.916 54.840 -0.181 0.000 0.899 134 L CB 0.252 42.126 42.059 -0.310 0.000 1.159 134 L HN 0.718 nan 8.230 nan 0.000 0.456 135 H N 2.796 121.865 119.070 -0.002 0.000 2.882 135 H HA -0.165 4.391 4.556 0.000 0.000 0.314 135 H C 1.110 176.456 175.328 0.030 0.000 1.270 135 H CA 0.728 56.785 56.048 0.015 0.000 1.165 135 H CB -1.302 28.459 29.762 -0.002 0.000 1.436 135 H HN 0.830 nan 8.280 nan 0.000 0.431 136 S N -3.543 112.232 115.700 0.125 0.000 2.298 136 S HA -0.292 4.178 4.470 0.000 0.000 0.240 136 S C 1.087 175.741 174.600 0.089 0.000 1.197 136 S CA 1.425 59.688 58.200 0.103 0.000 1.575 136 S CB -1.001 62.254 63.200 0.092 0.000 2.016 136 S HN 1.163 nan 8.310 nan 0.000 0.604 137 A N 3.541 126.419 122.820 0.096 0.000 2.473 137 A HA 0.483 4.804 4.320 0.000 0.000 0.282 137 A C -1.273 176.360 177.584 0.081 0.000 1.163 137 A CA -0.843 51.241 52.037 0.078 0.000 0.827 137 A CB -0.139 18.907 19.000 0.076 0.000 1.098 137 A HN 0.376 nan 8.150 nan 0.000 0.515 138 P HA 0.245 nan 4.420 nan 0.000 0.270 138 P C -0.279 177.080 177.300 0.098 0.000 1.223 138 P CA 0.127 63.283 63.100 0.095 0.000 0.785 138 P CB 1.209 32.955 31.700 0.076 0.000 0.923 139 V N 0.506 120.494 119.914 0.124 0.000 3.120 139 V HA 0.499 4.619 4.120 0.000 0.000 0.303 139 V C -1.003 175.156 176.094 0.107 0.000 1.238 139 V CA -0.685 61.681 62.300 0.109 0.000 1.008 139 V CB 2.291 34.187 31.823 0.121 0.000 1.064 139 V HN 0.802 nan 8.190 nan 0.000 0.434 140 E N 3.155 123.399 120.200 0.073 0.000 2.447 140 E HA 0.783 5.133 4.350 0.000 0.000 0.251 140 E C 0.537 177.150 176.600 0.022 0.000 0.910 140 E CA -0.203 56.233 56.400 0.060 0.000 0.841 140 E CB 1.340 31.074 29.700 0.057 0.000 1.403 140 E HN 2.142 nan 8.360 nan 0.000 0.400 141 G N -1.110 107.700 108.800 0.017 0.000 2.184 141 G HA2 -0.097 3.863 3.960 0.000 0.000 0.206 141 G HA3 -0.097 3.863 3.960 0.000 0.000 0.206 141 G C 0.429 175.312 174.900 -0.027 0.000 0.995 141 G CA 0.213 45.310 45.100 -0.005 0.000 0.651 141 G HN 0.902 nan 8.290 nan 0.000 0.511 142 A N 0.532 123.339 122.820 -0.021 0.000 2.425 142 A HA 0.720 5.040 4.320 0.000 0.000 0.242 142 A C 1.095 178.725 177.584 0.076 0.000 1.077 142 A CA 1.018 53.048 52.037 -0.012 0.000 0.781 142 A CB 0.350 19.410 19.000 0.100 0.000 1.020 142 A HN 1.959 nan 8.150 nan 0.000 0.494 143 S N 1.626 117.401 115.700 0.125 0.000 2.645 143 S HA 0.599 5.069 4.470 0.000 0.000 0.266 143 S C -2.651 172.056 174.600 0.179 0.000 1.258 143 S CA -1.144 57.145 58.200 0.149 0.000 0.990 143 S CB 0.089 63.411 63.200 0.203 0.000 0.967 143 S HN 0.509 nan 8.310 nan 0.000 0.556 144 P HA 0.188 nan 4.420 nan 0.000 0.269 144 P C -0.268 177.138 177.300 0.176 0.000 1.209 144 P CA -0.206 62.977 63.100 0.139 0.000 0.776 144 P CB 0.207 31.974 31.700 0.111 0.000 0.876 145 T N -0.786 113.856 114.554 0.146 0.000 2.761 145 T HA 0.396 4.746 4.350 0.000 0.000 0.296 145 T C 0.006 174.800 174.700 0.157 0.000 0.934 145 T CA -0.677 61.510 62.100 0.145 0.000 1.091 145 T CB -0.336 68.580 68.868 0.079 0.000 0.896 145 T HN 0.307 nan 8.240 nan 0.000 0.515 146 S N 4.838 120.665 115.700 0.212 0.000 2.422 146 S HA 0.565 5.035 4.470 0.000 0.000 0.308 146 S C 0.092 174.836 174.600 0.239 0.000 1.097 146 S CA -1.033 57.297 58.200 0.215 0.000 1.099 146 S CB 0.170 63.505 63.200 0.225 0.000 0.976 146 S HN 0.750 nan 8.310 nan 0.000 0.471 147 I N 3.098 123.788 120.570 0.200 0.000 2.532 147 I HA 0.422 4.592 4.170 0.000 0.000 0.292 147 I C 0.236 176.518 176.117 0.274 0.000 1.014 147 I CA -0.291 61.133 61.300 0.206 0.000 1.340 147 I CB 1.399 39.471 38.000 0.121 0.000 1.422 147 I HN 0.776 nan 8.210 nan 0.000 0.528 148 S N 3.332 119.223 115.700 0.319 0.000 2.546 148 S HA 0.764 5.234 4.470 0.000 0.000 0.274 148 S C -0.502 174.264 174.600 0.277 0.000 1.121 148 S CA -0.994 57.383 58.200 0.294 0.000 0.887 148 S CB 1.753 65.097 63.200 0.241 0.000 1.094 148 S HN 0.762 nan 8.310 nan 0.000 0.474 149 A N 1.246 124.162 122.820 0.160 0.000 2.351 149 A HA 0.779 5.099 4.320 0.000 0.000 0.257 149 A C -0.262 177.221 177.584 -0.168 0.000 1.087 149 A CA -0.605 51.309 52.037 -0.205 0.000 0.798 149 A CB 0.478 19.401 19.000 -0.128 0.000 1.033 149 A HN 1.023 nan 8.150 nan 0.000 0.488 150 V N 1.096 120.830 119.914 -0.299 0.000 3.049 150 V HA 0.283 4.403 4.120 0.000 0.000 0.309 150 V C -0.723 175.275 176.094 -0.160 0.000 1.148 150 V CA -0.692 61.521 62.300 -0.145 0.000 0.990 150 V CB 2.129 33.910 31.823 -0.070 0.000 1.039 150 V HN 1.110 nan 8.190 nan 0.000 0.430 151 D N 2.550 122.896 120.400 -0.090 0.000 2.571 151 D HA 0.315 4.955 4.640 0.000 0.000 0.231 151 D C 0.986 177.234 176.300 -0.087 0.000 1.133 151 D CA 2.212 56.167 54.000 -0.075 0.000 0.862 151 D CB 0.922 41.695 40.800 -0.045 0.000 1.179 151 D HN 1.258 nan 8.370 nan 0.000 0.474 152 G N 3.087 111.839 108.800 -0.081 0.000 2.131 152 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 152 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 152 G C 0.829 175.662 174.900 -0.112 0.000 0.990 152 G CA -0.093 44.957 45.100 -0.084 0.000 0.671 152 G HN 1.032 nan 8.290 nan 0.000 0.521 153 L N -1.326 119.820 121.223 -0.129 0.000 3.601 153 L HA -0.217 4.123 4.340 0.000 0.000 0.469 153 L C 0.547 177.314 176.870 -0.171 0.000 1.294 153 L CA 1.202 55.963 54.840 -0.133 0.000 0.829 153 L CB -2.781 39.255 42.059 -0.038 0.000 1.628 153 L HN 0.588 nan 8.230 nan 0.000 0.868 154 T N -2.289 112.052 114.554 -0.355 0.000 2.716 154 T HA 0.866 5.216 4.350 0.000 0.000 0.286 154 T C -0.525 173.701 174.700 -0.790 0.000 1.052 154 T CA -0.694 61.247 62.100 -0.265 0.000 1.024 154 T CB 2.112 70.941 68.868 -0.065 0.000 1.349 154 T HN 0.061 nan 8.240 nan 0.000 0.525 155 F N 0.367 120.332 119.950 0.024 0.000 2.650 155 F HA 0.677 5.204 4.527 0.000 0.000 0.320 155 F C -0.414 175.358 175.800 -0.048 0.000 1.091 155 F CA -0.961 57.017 58.000 -0.038 0.000 0.962 155 F CB 2.190 41.120 39.000 -0.116 0.000 1.363 155 F HN 0.707 nan 8.300 nan 0.000 0.482 156 Q N 1.047 120.944 119.800 0.162 0.000 2.482 156 Q HA 0.918 5.258 4.340 0.000 0.000 0.286 156 Q C -2.064 173.986 176.000 0.082 0.000 1.007 156 Q CA -1.360 54.434 55.803 -0.014 0.000 0.801 156 Q CB 2.779 31.503 28.738 -0.023 0.000 1.455 156 Q HN 0.881 nan 8.270 nan 0.000 0.398 157 A N 1.190 123.954 122.820 -0.093 0.000 2.556 157 A HA 0.871 5.191 4.320 0.000 0.000 0.294 157 A C -1.851 175.707 177.584 -0.045 0.000 1.091 157 A CA -0.605 51.485 52.037 0.089 0.000 0.704 157 A CB 1.361 20.373 19.000 0.019 0.000 1.300 157 A HN 0.523 nan 8.150 nan 0.000 0.406 158 F N 0.083 120.019 119.950 -0.023 0.000 2.577 158 F HA 0.798 5.325 4.527 -0.000 0.000 0.318 158 F C 0.541 176.213 175.800 -0.215 0.000 1.065 158 F CA -0.628 57.279 58.000 -0.154 0.000 0.929 158 F CB 2.624 41.498 39.000 -0.210 0.000 1.237 158 F HN 0.471 nan 8.300 nan 0.000 0.468 159 S N 1.601 117.212 115.700 -0.148 0.000 2.677 159 S HA 0.661 5.131 4.470 0.000 0.000 0.283 159 S C -1.747 172.888 174.600 0.058 0.000 1.159 159 S CA -0.428 57.807 58.200 0.059 0.000 1.001 159 S CB 0.244 63.554 63.200 0.183 0.000 1.032 159 S HN 0.414 nan 8.310 nan 0.000 0.487 160 Y N 3.059 123.506 120.300 0.246 0.000 2.457 160 Y HA 0.789 5.339 4.550 -0.000 0.000 0.333 160 Y C -0.133 175.674 175.900 -0.155 0.000 1.119 160 Y CA -1.153 56.985 58.100 0.063 0.000 1.143 160 Y CB 1.437 39.914 38.460 0.028 0.000 1.230 160 Y HN 0.550 nan 8.280 nan 0.000 0.469 161 L N 3.245 124.295 121.223 -0.287 0.000 2.541 161 L HA 0.523 4.863 4.340 0.000 0.000 0.266 161 L C -1.585 175.071 176.870 -0.356 0.000 0.966 161 L CA -0.580 53.935 54.840 -0.542 0.000 0.871 161 L CB 0.790 42.040 42.059 -1.348 0.000 1.232 161 L HN 0.566 nan 8.230 nan 0.000 0.408 162 N N 4.526 123.138 118.700 -0.148 0.000 2.453 162 N HA 0.659 5.399 4.740 0.000 0.000 0.253 162 N C -0.818 174.735 175.510 0.071 0.000 1.252 162 N CA 0.581 53.616 53.050 -0.024 0.000 0.917 162 N CB 0.523 38.992 38.487 -0.031 0.000 1.117 162 N HN 0.596 nan 8.380 nan 0.000 0.442 163 F N -3.124 116.691 119.950 -0.225 0.000 2.799 163 F HA 0.413 4.940 4.527 -0.000 0.000 0.316 163 F C -1.096 174.639 175.800 -0.108 0.000 1.155 163 F CA -1.252 56.643 58.000 -0.175 0.000 0.916 163 F CB 1.021 39.814 39.000 -0.346 0.000 1.294 163 F HN 0.287 nan 8.300 nan 0.000 0.447 164 T N 1.483 115.755 114.554 -0.470 0.000 2.947 164 T HA 0.458 4.808 4.350 0.000 0.000 0.337 164 T C -2.781 171.676 174.700 -0.406 0.000 1.139 164 T CA -1.989 59.823 62.100 -0.480 0.000 0.992 164 T CB 0.691 69.460 68.868 -0.166 0.000 1.043 164 T HN 0.592 nan 8.240 nan 0.000 0.498 165 P HA 0.059 nan 4.420 nan 0.000 0.259 165 P C -0.526 176.970 177.300 0.327 0.000 1.163 165 P CA 0.534 63.600 63.100 -0.056 0.000 0.760 165 P CB 0.553 32.204 31.700 -0.082 0.000 0.762 166 E N 4.266 124.736 120.200 0.450 0.000 2.292 166 E HA 0.237 4.587 4.350 0.000 0.000 0.272 166 E C -1.976 174.656 176.600 0.053 0.000 0.881 166 E CA -2.148 54.380 56.400 0.214 0.000 0.754 166 E CB 1.570 31.352 29.700 0.136 0.000 1.201 166 E HN 0.116 nan 8.360 nan 0.000 0.425 167 P HA -0.176 nan 4.420 nan 0.000 0.221 167 P C 0.338 177.243 177.300 -0.657 0.000 1.153 167 P CA 1.610 64.171 63.100 -0.899 0.000 0.858 167 P CB 0.027 30.787 31.700 -1.567 0.000 0.783 168 F N -2.876 117.129 119.950 0.092 0.000 2.668 168 F HA 0.227 4.754 4.527 0.000 0.000 0.301 168 F C 0.777 176.740 175.800 0.273 0.000 1.106 168 F CA -0.834 57.248 58.000 0.137 0.000 1.289 168 F CB -0.292 38.750 39.000 0.070 0.000 1.006 168 F HN -0.261 nan 8.300 nan 0.000 0.535 169 D N 1.461 122.080 120.400 0.365 0.000 2.361 169 D HA 0.338 4.978 4.640 0.000 0.000 0.239 169 D C -0.435 175.987 176.300 0.204 0.000 1.200 169 D CA 0.369 54.592 54.000 0.371 0.000 0.915 169 D CB 1.563 42.744 40.800 0.635 0.000 1.170 169 D HN 0.028 nan 8.370 nan 0.000 0.444 170 L N 1.980 123.134 121.223 -0.115 0.000 2.588 170 L HA 0.218 4.558 4.340 0.000 0.000 0.256 170 L C -2.063 174.721 176.870 -0.142 0.000 1.083 170 L CA -0.433 54.292 54.840 -0.191 0.000 0.909 170 L CB 0.190 41.896 42.059 -0.589 0.000 1.121 170 L HN 0.224 nan 8.230 nan 0.000 0.470 171 Y N 1.471 121.907 120.300 0.227 0.000 2.310 171 Y HA 0.761 5.311 4.550 -0.000 0.000 0.326 171 Y C 0.771 176.854 175.900 0.305 0.000 1.151 171 Y CA -0.043 58.202 58.100 0.240 0.000 1.195 171 Y CB 1.983 40.551 38.460 0.179 0.000 1.210 171 Y HN 0.617 nan 8.280 nan 0.000 0.483 172 S N 0.884 116.828 115.700 0.407 0.000 2.538 172 S HA 0.516 4.986 4.470 0.000 0.000 0.288 172 S C -1.304 173.307 174.600 0.018 0.000 1.108 172 S CA -0.945 57.376 58.200 0.202 0.000 0.971 172 S CB 1.259 64.585 63.200 0.211 0.000 1.041 172 S HN 0.793 nan 8.310 nan 0.000 0.483 173 c N 3.178 121.596 118.600 -0.303 0.000 2.281 173 c HA 0.742 5.312 4.570 0.000 0.000 0.323 173 c C -0.025 173.766 174.090 -0.500 0.000 1.270 173 c CA 0.034 55.950 56.329 -0.688 0.000 1.559 173 c CB -0.442 41.406 42.510 -1.103 0.000 2.239 173 c HN 0.922 nan 8.230 nan 0.000 0.488 174 T N 5.982 120.292 114.554 -0.406 0.000 2.756 174 T HA 0.427 4.777 4.350 0.000 0.000 0.290 174 T C -0.188 174.348 174.700 -0.273 0.000 0.985 174 T CA -0.192 61.729 62.100 -0.298 0.000 0.955 174 T CB 0.962 69.715 68.868 -0.192 0.000 0.930 174 T HN 0.593 nan 8.240 nan 0.000 0.451 175 V N 4.413 124.169 119.914 -0.264 0.000 2.439 175 V HA 0.459 4.579 4.120 0.000 0.000 0.282 175 V C 0.378 176.381 176.094 -0.152 0.000 1.039 175 V CA -0.682 61.495 62.300 -0.205 0.000 0.913 175 V CB 1.520 33.216 31.823 -0.211 0.000 0.983 175 V HN 0.960 nan 8.190 nan 0.000 0.460 176 T N 3.892 118.395 114.554 -0.085 0.000 2.977 176 T HA 0.326 4.676 4.350 0.000 0.000 0.346 176 T C -0.302 174.423 174.700 0.041 0.000 1.140 176 T CA -0.314 61.760 62.100 -0.044 0.000 1.040 176 T CB -0.073 68.765 68.868 -0.051 0.000 1.046 176 T HN 0.729 nan 8.240 nan 0.000 0.494 177 H N 2.289 121.337 119.070 -0.036 0.000 2.629 177 H HA 0.081 4.638 4.556 0.000 0.000 0.357 177 H C 0.241 175.571 175.328 0.005 0.000 1.121 177 H CA 0.063 56.114 56.048 0.006 0.000 1.406 177 H CB 0.549 30.371 29.762 0.101 0.000 1.456 177 H HN 0.737 nan 8.280 nan 0.000 0.579 178 E N 4.272 124.269 120.200 -0.339 0.000 2.149 178 E HA -0.300 4.050 4.350 0.000 0.000 0.191 178 E C 0.787 177.317 176.600 -0.117 0.000 1.384 178 E CA 0.595 56.829 56.400 -0.276 0.000 0.698 178 E CB -1.106 28.398 29.700 -0.328 0.000 1.086 178 E HN 0.669 nan 8.360 nan 0.000 0.338 179 I N -1.811 118.711 120.570 -0.080 0.000 4.773 179 I HA -0.515 3.655 4.170 0.000 0.000 0.042 179 I C 1.251 177.351 176.117 -0.028 0.000 0.630 179 I CA 2.261 63.533 61.300 -0.047 0.000 0.606 179 I CB -1.127 36.846 38.000 -0.046 0.000 0.584 179 I HN 0.476 nan 8.210 nan 0.000 0.154 180 D N 1.162 121.549 120.400 -0.022 0.000 2.525 180 D HA 0.159 4.799 4.640 0.000 0.000 0.231 180 D C 0.307 176.615 176.300 0.013 0.000 1.216 180 D CA -0.303 53.693 54.000 -0.008 0.000 0.813 180 D CB 0.015 40.809 40.800 -0.010 0.000 1.108 180 D HN 0.634 nan 8.370 nan 0.000 0.524 181 R N 0.771 121.288 120.500 0.028 0.000 2.278 181 R HA 0.532 4.872 4.340 0.000 0.000 0.322 181 R C -1.214 175.206 176.300 0.199 0.000 1.058 181 R CA -1.005 55.142 56.100 0.079 0.000 0.991 181 R CB -0.050 30.280 30.300 0.050 0.000 1.140 181 R HN -0.029 nan 8.270 nan 0.000 0.518 182 Y N 0.635 120.950 120.300 0.026 0.000 2.665 182 Y HA -0.256 4.294 4.550 -0.000 0.000 0.024 182 Y C -1.192 174.723 175.900 0.025 0.000 1.902 182 Y CA 0.640 58.760 58.100 0.034 0.000 1.309 182 Y CB -0.765 37.733 38.460 0.063 0.000 1.970 182 Y HN 0.977 nan 8.280 nan 0.000 0.273 183 T N 3.094 117.282 114.554 -0.610 0.000 2.950 183 T HA 1.021 5.371 4.350 0.000 0.000 0.288 183 T C -0.290 173.950 174.700 -0.767 0.000 1.035 183 T CA -0.294 61.512 62.100 -0.491 0.000 1.028 183 T CB 2.145 70.840 68.868 -0.287 0.000 1.109 183 T HN 1.738 nan 8.240 nan 0.000 0.514 184 A N 1.419 123.961 122.820 -0.463 0.000 2.427 184 A HA 0.726 5.046 4.320 0.000 0.000 0.298 184 A C -1.362 176.028 177.584 -0.323 0.000 1.036 184 A CA -0.893 50.914 52.037 -0.383 0.000 0.701 184 A CB 0.862 19.702 19.000 -0.265 0.000 1.250 184 A HN 0.762 nan 8.150 nan 0.000 0.412 185 I N 1.422 121.792 120.570 -0.333 0.000 2.447 185 I HA 0.643 4.813 4.170 0.000 0.000 0.287 185 I C 0.344 176.131 176.117 -0.550 0.000 1.023 185 I CA -0.344 60.687 61.300 -0.449 0.000 1.083 185 I CB 2.002 39.705 38.000 -0.497 0.000 1.245 185 I HN 0.734 nan 8.210 nan 0.000 0.434 186 A N 5.885 128.403 122.820 -0.504 0.000 2.318 186 A HA 0.831 5.151 4.320 0.000 0.000 0.324 186 A C -1.341 176.041 177.584 -0.337 0.000 1.170 186 A CA -0.405 51.418 52.037 -0.356 0.000 0.810 186 A CB 0.450 19.328 19.000 -0.202 0.000 1.198 186 A HN 0.587 nan 8.150 nan 0.000 0.484 187 Y N -0.142 120.191 120.300 0.055 0.000 2.457 187 Y HA 0.572 5.122 4.550 -0.000 0.000 0.333 187 Y C -0.355 175.672 175.900 0.212 0.000 1.119 187 Y CA -0.361 57.806 58.100 0.113 0.000 1.143 187 Y CB 1.900 40.398 38.460 0.062 0.000 1.230 187 Y HN 0.823 nan 8.280 nan 0.000 0.469 188 W N 4.072 125.527 121.300 0.259 0.000 2.957 188 W HA 0.667 5.327 4.660 0.000 0.000 0.336 188 W C -1.948 174.695 176.519 0.205 0.000 1.087 188 W CA -0.905 56.558 57.345 0.197 0.000 1.235 188 W CB 1.305 30.858 29.460 0.155 0.000 1.399 188 W HN 0.432 nan 8.180 nan 0.000 0.480 189 V N 2.658 122.195 119.914 -0.629 0.000 3.126 189 V HA 0.739 4.859 4.120 0.000 0.000 0.314 189 V C -2.469 172.758 176.094 -1.445 0.000 1.138 189 V CA -2.901 59.034 62.300 -0.609 0.000 1.034 189 V CB 1.738 33.395 31.823 -0.277 0.000 1.075 189 V HN 0.489 nan 8.190 nan 0.000 0.442 190 P HA 0.183 nan 4.420 nan 0.000 0.267 190 P C -0.276 176.851 177.300 -0.289 0.000 1.328 190 P CA 0.441 63.281 63.100 -0.434 0.000 0.990 190 P CB 0.228 32.045 31.700 0.195 0.000 1.168 191 Q N 0.000 119.592 119.800 -0.347 0.000 2.315 191 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 191 Q CA 0.000 55.710 55.803 -0.154 0.000 1.022 191 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481