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 2z1b_1_D DATA FIRST_RESID 4 DATA SEQUENCE QSVLHSGYFH PLLRSWQTAA STVSASNLIY PIFVTDVPDD VQPIASLPGV DATA SEQUENCE ARYGVNQLEE MLRPLVEAGL RCVLIFGVPS RXXXXXXXXX XXSEDSPTIE DATA SEQUENCE AVRLLRKTFP SLLVAcDVCL XXXXXXXXXX XXXXXXXXLS EESRQRLAEV DATA SEQUENCE ALAYAKAGcQ VVAPSDMMDG RVEAIKAALL KHGLGNRVSV MSYSAKFASC DATA SEQUENCE FYGPFRDAAQ SSPAFGDRRC YQLPPGARGL ALRAVARDIQ EGADMLMVKP DATA SEQUENCE GLPYLDMVRE VKDKHPELPL AVYQVSGEFA MLWHGAQAGA FDLRTAVLET DATA SEQUENCE MTAFRRAGAD IIITYFAPQL LKWLK 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.004 176.000 0.007 0.000 1.003 4 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 5 S N -0.692 115.014 115.700 0.010 0.000 2.856 5 S HA 0.234 4.705 4.470 0.002 0.000 0.140 5 S C -0.711 173.910 174.600 0.034 0.000 0.931 5 S CA -0.376 57.838 58.200 0.023 0.000 0.993 5 S CB 0.090 63.306 63.200 0.026 0.000 1.688 5 S HN 0.316 nan 8.310 nan 0.000 0.529 6 V N 3.178 123.110 119.914 0.031 0.000 2.439 6 V HA 0.454 4.575 4.120 0.002 0.000 0.282 6 V C 1.035 177.186 176.094 0.094 0.000 1.039 6 V CA -0.550 61.776 62.300 0.044 0.000 0.913 6 V CB 1.182 33.003 31.823 -0.002 0.000 0.983 6 V HN 0.808 nan 8.190 nan 0.000 0.460 7 L N 2.120 123.450 121.223 0.178 0.000 2.537 7 L HA 0.150 4.491 4.340 0.002 0.000 0.224 7 L C 2.062 178.984 176.870 0.088 0.000 1.065 7 L CA 0.263 55.209 54.840 0.176 0.000 0.860 7 L CB -0.390 41.800 42.059 0.218 0.000 1.086 7 L HN 0.653 nan 8.230 nan 0.000 0.482 8 H N 0.584 119.558 119.070 -0.159 0.000 2.431 8 H HA -0.170 4.387 4.556 0.002 0.000 0.297 8 H C 2.463 177.612 175.328 -0.299 0.000 1.115 8 H CA 1.567 57.342 56.048 -0.455 0.000 1.277 8 H CB -0.422 29.211 29.762 -0.215 0.000 1.372 8 H HN 0.375 nan 8.280 nan 0.000 0.516 9 S N -0.762 114.987 115.700 0.081 0.000 2.595 9 S HA -0.022 4.449 4.470 0.002 0.000 0.235 9 S C 2.262 176.934 174.600 0.120 0.000 0.974 9 S CA 0.588 58.922 58.200 0.225 0.000 0.942 9 S CB -0.347 62.942 63.200 0.150 0.000 0.766 9 S HN 0.522 nan 8.310 nan 0.000 0.536 10 G N -0.058 108.733 108.800 -0.015 0.000 2.683 10 G HA2 0.340 4.301 3.960 0.002 0.000 0.213 10 G HA3 0.340 4.301 3.960 0.002 0.000 0.213 10 G C 0.652 175.588 174.900 0.060 0.000 1.142 10 G CA 0.593 45.729 45.100 0.059 0.000 0.793 10 G HN 0.728 nan 8.290 nan 0.000 0.534 11 Y N -2.784 117.423 120.300 -0.155 0.000 2.548 11 Y HA 0.436 4.987 4.550 0.002 0.000 0.098 11 Y C 1.592 177.122 175.900 -0.616 0.000 0.926 11 Y CA -0.468 57.457 58.100 -0.292 0.000 1.821 11 Y CB -0.452 37.930 38.460 -0.129 0.000 1.139 11 Y HN 0.363 nan 8.280 nan 0.000 0.219 12 F N -0.161 119.912 119.950 0.205 0.000 3.033 12 F HA -0.322 4.206 4.527 0.002 0.000 0.313 12 F C -0.415 175.470 175.800 0.142 0.000 0.733 12 F CA 1.553 59.622 58.000 0.115 0.000 0.978 12 F CB -2.366 36.631 39.000 -0.006 0.000 1.392 12 F HN 0.827 nan 8.300 nan 0.000 0.350 13 H N 1.580 120.502 119.070 -0.247 0.000 3.083 13 H HA 0.262 4.819 4.556 0.002 0.000 0.339 13 H C -2.234 172.970 175.328 -0.207 0.000 1.020 13 H CA -1.080 54.864 56.048 -0.174 0.000 1.360 13 H CB 2.183 31.789 29.762 -0.260 0.000 1.811 13 H HN -0.176 nan 8.280 nan 0.000 0.493 14 P HA -0.283 nan 4.420 nan 0.000 0.216 14 P C 1.624 178.762 177.300 -0.270 0.000 1.151 14 P CA 1.206 64.080 63.100 -0.376 0.000 0.953 14 P CB 0.452 31.894 31.700 -0.430 0.000 0.789 15 L N -1.362 119.722 121.223 -0.232 0.000 2.131 15 L HA -0.083 4.258 4.340 0.002 0.000 0.210 15 L C 2.395 178.936 176.870 -0.549 0.000 1.092 15 L CA 1.414 56.051 54.840 -0.338 0.000 0.759 15 L CB -1.396 40.511 42.059 -0.253 0.000 0.903 15 L HN -0.123 nan 8.230 nan 0.000 0.435 16 L N -0.893 120.246 121.223 -0.140 0.000 2.622 16 L HA -0.045 4.295 4.340 0.002 0.000 0.233 16 L C 2.156 178.980 176.870 -0.077 0.000 1.156 16 L CA 1.233 55.957 54.840 -0.194 0.000 0.866 16 L CB -0.644 41.238 42.059 -0.295 0.000 0.980 16 L HN 0.274 nan 8.230 nan 0.000 0.448 17 R N -3.015 117.411 120.500 -0.124 0.000 2.225 17 R HA 0.139 4.480 4.340 0.002 0.000 0.194 17 R C 2.185 178.429 176.300 -0.094 0.000 0.949 17 R CA 0.773 56.828 56.100 -0.074 0.000 1.088 17 R CB -0.346 29.892 30.300 -0.104 0.000 1.106 17 R HN 0.210 nan 8.270 nan 0.000 0.566 18 S N 0.446 116.025 115.700 -0.201 0.000 2.387 18 S HA -0.152 4.319 4.470 0.002 0.000 0.230 18 S C 1.254 175.833 174.600 -0.034 0.000 1.035 18 S CA 1.160 59.252 58.200 -0.180 0.000 1.014 18 S CB -0.119 62.899 63.200 -0.303 0.000 0.836 18 S HN 0.437 nan 8.310 nan 0.000 0.466 19 W N 0.881 122.170 121.300 -0.019 0.000 2.476 19 W HA 0.244 4.905 4.660 0.002 0.000 0.281 19 W C 1.974 178.480 176.519 -0.021 0.000 1.230 19 W CA 0.079 57.413 57.345 -0.018 0.000 1.287 19 W CB -1.320 28.130 29.460 -0.016 0.000 1.108 19 W HN 0.375 nan 8.180 nan 0.000 0.567 20 Q N 0.572 120.491 119.800 0.199 0.000 2.541 20 Q HA -0.060 4.281 4.340 0.002 0.000 0.216 20 Q C -0.104 175.923 176.000 0.044 0.000 0.968 20 Q CA 0.891 56.755 55.803 0.103 0.000 0.989 20 Q CB -0.553 28.221 28.738 0.061 0.000 0.991 20 Q HN -0.017 nan 8.270 nan 0.000 0.549 21 T N -1.634 112.955 114.554 0.058 0.000 3.917 21 T HA 0.520 4.871 4.350 0.002 0.000 0.205 21 T C -0.958 173.765 174.700 0.037 0.000 0.545 21 T CA 0.022 62.135 62.100 0.022 0.000 0.920 21 T CB -0.819 68.037 68.868 -0.019 0.000 1.300 21 T HN 0.181 nan 8.240 nan 0.000 0.505 22 A N 2.228 125.079 122.820 0.051 0.000 2.259 22 A HA 0.901 5.222 4.320 0.002 0.000 0.278 22 A C 1.760 179.362 177.584 0.030 0.000 1.107 22 A CA 0.291 52.360 52.037 0.054 0.000 0.828 22 A CB -0.255 18.780 19.000 0.057 0.000 1.111 22 A HN 2.300 nan 8.150 nan 0.000 0.498 23 A N -0.695 122.142 122.820 0.028 0.000 2.621 23 A HA -0.297 4.024 4.320 0.002 0.000 0.235 23 A C 2.236 179.829 177.584 0.015 0.000 0.477 23 A CA 2.690 54.739 52.037 0.020 0.000 1.115 23 A CB -2.336 16.675 19.000 0.018 0.000 1.400 23 A HN 2.111 nan 8.150 nan 0.000 0.691 24 S N -0.287 115.419 115.700 0.010 0.000 2.462 24 S HA -0.085 4.386 4.470 0.002 0.000 0.243 24 S C 1.133 175.731 174.600 -0.005 0.000 1.003 24 S CA 2.075 60.275 58.200 0.000 0.000 0.970 24 S CB -0.859 62.333 63.200 -0.013 0.000 0.762 24 S HN 1.572 nan 8.310 nan 0.000 0.510 25 T N 3.109 117.663 114.554 -0.000 0.000 2.759 25 T HA 0.230 4.581 4.350 0.002 0.000 0.273 25 T C 0.081 174.780 174.700 -0.003 0.000 0.938 25 T CA -0.357 61.740 62.100 -0.006 0.000 1.197 25 T CB -0.611 68.259 68.868 0.003 0.000 0.887 25 T HN 0.135 nan 8.240 nan 0.000 0.540 26 V N 4.800 124.709 119.914 -0.008 0.000 3.178 26 V HA 0.348 4.469 4.120 0.002 0.000 0.306 26 V C 0.768 176.860 176.094 -0.003 0.000 1.107 26 V CA -0.156 62.143 62.300 -0.002 0.000 1.195 26 V CB 1.302 33.124 31.823 -0.002 0.000 0.993 26 V HN 0.914 nan 8.190 nan 0.000 0.493 27 S N 0.604 116.302 115.700 -0.004 0.000 2.584 27 S HA 0.537 5.008 4.470 0.002 0.000 0.280 27 S C 0.563 175.155 174.600 -0.013 0.000 1.162 27 S CA 0.017 58.212 58.200 -0.007 0.000 0.951 27 S CB 1.508 64.705 63.200 -0.006 0.000 1.108 27 S HN 1.199 nan 8.310 nan 0.000 0.464 28 A N 3.054 125.864 122.820 -0.016 0.000 2.093 28 A HA -0.097 4.224 4.320 0.002 0.000 0.222 28 A C 2.194 179.761 177.584 -0.027 0.000 1.162 28 A CA 2.489 54.511 52.037 -0.026 0.000 0.655 28 A CB -1.078 17.904 19.000 -0.032 0.000 0.805 28 A HN 1.607 nan 8.150 nan 0.000 0.461 29 S N 0.240 115.928 115.700 -0.021 0.000 2.469 29 S HA -0.098 4.373 4.470 0.002 0.000 0.238 29 S C 0.859 175.446 174.600 -0.021 0.000 0.998 29 S CA 1.051 59.240 58.200 -0.019 0.000 0.957 29 S CB -0.413 62.779 63.200 -0.012 0.000 0.764 29 S HN 0.607 nan 8.310 nan 0.000 0.514 30 N N 1.289 119.974 118.700 -0.024 0.000 2.453 30 N HA 0.424 5.165 4.740 0.002 0.000 0.270 30 N C -0.804 174.679 175.510 -0.045 0.000 1.195 30 N CA 0.034 53.066 53.050 -0.030 0.000 0.902 30 N CB 0.531 39.003 38.487 -0.024 0.000 1.186 30 N HN 0.440 nan 8.380 nan 0.000 0.510 31 L N 0.387 121.584 121.223 -0.044 0.000 2.323 31 L HA 0.663 5.004 4.340 0.002 0.000 0.265 31 L C -0.484 176.360 176.870 -0.043 0.000 1.012 31 L CA -0.840 53.968 54.840 -0.052 0.000 0.820 31 L CB 2.319 44.350 42.059 -0.047 0.000 1.334 31 L HN -0.120 nan 8.230 nan 0.000 0.427 32 I N 1.038 121.581 120.570 -0.045 0.000 2.610 32 I HA 0.250 4.421 4.170 0.002 0.000 0.289 32 I C -1.722 174.420 176.117 0.043 0.000 1.163 32 I CA -0.575 60.714 61.300 -0.018 0.000 1.044 32 I CB 2.447 40.410 38.000 -0.060 0.000 1.251 32 I HN 0.359 nan 8.210 nan 0.000 0.424 33 Y N 8.602 128.850 120.300 -0.088 0.000 2.335 33 Y HA 0.571 5.122 4.550 0.002 0.000 0.338 33 Y C -2.686 173.177 175.900 -0.061 0.000 0.977 33 Y CA -3.047 55.004 58.100 -0.082 0.000 1.114 33 Y CB 1.951 40.371 38.460 -0.067 0.000 1.182 33 Y HN 0.257 nan 8.280 nan 0.000 0.463 34 P HA 0.244 nan 4.420 nan 0.000 0.287 34 P C -0.677 176.122 177.300 -0.836 0.000 1.281 34 P CA -0.027 62.835 63.100 -0.395 0.000 0.781 34 P CB 0.821 32.447 31.700 -0.123 0.000 0.903 35 I N 0.423 120.581 120.570 -0.685 0.000 3.445 35 I HA 0.648 4.819 4.170 0.002 0.000 0.303 35 I C -1.483 174.157 176.117 -0.794 0.000 1.129 35 I CA -1.556 59.313 61.300 -0.718 0.000 0.989 35 I CB 1.405 39.173 38.000 -0.387 0.000 1.314 35 I HN 0.053 nan 8.210 nan 0.000 0.488 36 F N 1.447 121.434 119.950 0.060 0.000 2.671 36 F HA 0.464 4.992 4.527 0.002 0.000 0.332 36 F C -0.431 175.463 175.800 0.158 0.000 1.189 36 F CA -0.840 57.240 58.000 0.133 0.000 0.988 36 F CB 1.712 40.763 39.000 0.085 0.000 1.258 36 F HN 0.124 nan 8.300 nan 0.000 0.471 37 V N 3.303 123.411 119.914 0.323 0.000 2.334 37 V HA 0.412 4.533 4.120 0.002 0.000 0.267 37 V C 0.448 176.651 176.094 0.181 0.000 1.040 37 V CA -0.524 61.910 62.300 0.224 0.000 0.866 37 V CB 0.813 32.733 31.823 0.160 0.000 1.019 37 V HN 0.868 nan 8.190 nan 0.000 0.468 38 T N 0.699 115.341 114.554 0.145 0.000 2.891 38 T HA 0.289 4.640 4.350 0.002 0.000 0.294 38 T C 0.615 175.350 174.700 0.057 0.000 1.065 38 T CA -0.305 61.846 62.100 0.084 0.000 0.936 38 T CB 0.876 69.774 68.868 0.050 0.000 1.415 38 T HN 0.507 nan 8.240 nan 0.000 0.572 39 D N -0.445 119.973 120.400 0.030 0.000 2.305 39 D HA 0.123 4.764 4.640 0.002 0.000 0.206 39 D C 0.308 176.617 176.300 0.015 0.000 0.974 39 D CA 0.157 54.168 54.000 0.019 0.000 0.871 39 D CB -0.211 40.593 40.800 0.006 0.000 0.947 39 D HN 0.285 nan 8.370 nan 0.000 0.516 40 V N 2.705 122.627 119.914 0.013 0.000 2.313 40 V HA 0.114 4.235 4.120 0.002 0.000 0.252 40 V C -1.441 174.663 176.094 0.016 0.000 1.112 40 V CA -1.103 61.200 62.300 0.006 0.000 0.984 40 V CB 0.547 32.366 31.823 -0.007 0.000 1.157 40 V HN -0.054 nan 8.190 nan 0.000 0.493 41 P HA -0.139 nan 4.420 nan 0.000 0.207 41 P C 0.385 177.701 177.300 0.025 0.000 0.938 41 P CA 0.764 63.881 63.100 0.029 0.000 0.948 41 P CB 0.059 31.771 31.700 0.021 0.000 0.643 42 D N 0.553 120.963 120.400 0.016 0.000 2.483 42 D HA 0.157 4.798 4.640 0.002 0.000 0.261 42 D C -0.583 175.714 176.300 -0.006 0.000 1.318 42 D CA 1.237 55.243 54.000 0.010 0.000 1.201 42 D CB -1.316 39.488 40.800 0.007 0.000 1.127 42 D HN 0.132 nan 8.370 nan 0.000 0.519 43 D N -0.194 120.196 120.400 -0.017 0.000 2.712 43 D HA 0.074 4.715 4.640 0.002 0.000 0.231 43 D C -1.453 174.788 176.300 -0.099 0.000 1.105 43 D CA -0.699 53.272 54.000 -0.049 0.000 0.762 43 D CB 0.841 41.618 40.800 -0.038 0.000 2.410 43 D HN -0.071 nan 8.370 nan 0.000 0.467 44 V N 1.438 121.252 119.914 -0.165 0.000 2.250 44 V HA 0.521 4.642 4.120 0.002 0.000 0.268 44 V C -0.154 175.786 176.094 -0.257 0.000 1.043 44 V CA -0.710 61.389 62.300 -0.335 0.000 0.814 44 V CB 0.929 32.470 31.823 -0.469 0.000 1.072 44 V HN 0.498 nan 8.190 nan 0.000 0.451 45 Q N 6.193 125.884 119.800 -0.182 0.000 2.300 45 Q HA 0.257 4.598 4.340 0.002 0.000 0.262 45 Q C -2.173 173.750 176.000 -0.128 0.000 1.109 45 Q CA -1.341 54.388 55.803 -0.125 0.000 0.905 45 Q CB 1.186 29.872 28.738 -0.086 0.000 1.280 45 Q HN 0.584 nan 8.270 nan 0.000 0.426 46 P HA 0.094 nan 4.420 nan 0.000 0.271 46 P C -0.614 176.633 177.300 -0.088 0.000 1.218 46 P CA -0.101 62.942 63.100 -0.095 0.000 0.780 46 P CB 1.006 32.656 31.700 -0.084 0.000 0.901 47 I N 2.233 122.751 120.570 -0.088 0.000 2.328 47 I HA 0.148 4.319 4.170 0.002 0.000 0.287 47 I C 1.641 177.671 176.117 -0.146 0.000 1.012 47 I CA -0.727 60.499 61.300 -0.123 0.000 1.195 47 I CB 0.340 38.259 38.000 -0.135 0.000 1.350 47 I HN 0.437 nan 8.210 nan 0.000 0.464 48 A N 5.862 128.608 122.820 -0.125 0.000 1.837 48 A HA -0.228 4.093 4.320 0.002 0.000 0.216 48 A C 2.230 179.720 177.584 -0.158 0.000 1.210 48 A CA 2.608 54.576 52.037 -0.114 0.000 0.632 48 A CB -0.961 17.995 19.000 -0.074 0.000 0.843 48 A HN 0.779 nan 8.150 nan 0.000 0.448 49 S N -0.747 114.866 115.700 -0.145 0.000 2.461 49 S HA -0.050 4.421 4.470 0.002 0.000 0.246 49 S C 0.692 175.087 174.600 -0.341 0.000 1.007 49 S CA 1.244 59.348 58.200 -0.159 0.000 0.976 49 S CB -0.578 62.553 63.200 -0.115 0.000 0.763 49 S HN 0.359 nan 8.310 nan 0.000 0.508 50 L N 2.096 123.072 121.223 -0.412 0.000 2.506 50 L HA 0.434 4.775 4.340 0.002 0.000 0.247 50 L C -2.710 173.801 176.870 -0.599 0.000 1.141 50 L CA -2.397 52.056 54.840 -0.644 0.000 0.973 50 L CB 0.970 42.722 42.059 -0.512 0.000 1.319 50 L HN -0.043 nan 8.230 nan 0.000 0.455 51 P HA -0.085 nan 4.420 nan 0.000 0.266 51 P C 1.086 178.151 177.300 -0.392 0.000 1.180 51 P CA 1.020 63.713 63.100 -0.679 0.000 0.765 51 P CB 0.611 31.454 31.700 -1.429 0.000 0.806 52 G N 0.372 109.080 108.800 -0.153 0.000 2.216 52 G HA2 -0.259 3.702 3.960 0.002 0.000 0.269 52 G HA3 -0.259 3.702 3.960 0.002 0.000 0.269 52 G C 0.190 175.131 174.900 0.069 0.000 0.981 52 G CA 0.565 45.672 45.100 0.012 0.000 0.658 52 G HN 0.531 nan 8.290 nan 0.000 0.539 53 V N -0.456 119.454 119.914 -0.006 0.000 2.881 53 V HA 0.995 5.116 4.120 0.002 0.000 0.316 53 V C 0.480 176.649 176.094 0.126 0.000 1.070 53 V CA -0.096 62.254 62.300 0.084 0.000 0.976 53 V CB 1.650 33.452 31.823 -0.035 0.000 1.038 53 V HN 1.624 nan 8.190 nan 0.000 0.446 54 A N 2.395 125.408 122.820 0.322 0.000 2.540 54 A HA 0.728 5.049 4.320 0.002 0.000 0.291 54 A C -1.187 176.673 177.584 0.460 0.000 1.083 54 A CA -0.953 51.228 52.037 0.240 0.000 0.650 54 A CB 1.376 20.349 19.000 -0.045 0.000 1.292 54 A HN 0.711 nan 8.150 nan 0.000 0.435 55 R N 0.681 121.308 120.500 0.211 0.000 2.198 55 R HA 0.533 4.874 4.340 0.002 0.000 0.339 55 R C -1.243 175.193 176.300 0.226 0.000 1.020 55 R CA -0.130 56.155 56.100 0.308 0.000 0.864 55 R CB 0.492 30.850 30.300 0.097 0.000 1.105 55 R HN 0.631 nan 8.270 nan 0.000 0.463 56 Y N 0.318 120.684 120.300 0.110 0.000 2.612 56 Y HA 0.699 5.250 4.550 0.001 0.000 0.334 56 Y C 1.202 177.145 175.900 0.071 0.000 1.227 56 Y CA -1.042 57.104 58.100 0.077 0.000 1.356 56 Y CB 0.941 39.447 38.460 0.076 0.000 1.534 56 Y HN 0.605 nan 8.280 nan 0.000 0.576 57 G N -1.199 107.745 108.800 0.239 0.000 2.672 57 G HA2 0.491 4.452 3.960 0.002 0.000 0.292 57 G HA3 0.491 4.452 3.960 0.002 0.000 0.292 57 G C -0.195 174.779 174.900 0.123 0.000 1.375 57 G CA -0.649 44.535 45.100 0.141 0.000 0.890 57 G HN 0.483 nan 8.290 nan 0.000 0.476 58 V N 1.172 121.135 119.914 0.082 0.000 2.309 58 V HA -0.346 3.775 4.120 0.002 0.000 0.223 58 V C 2.555 178.683 176.094 0.056 0.000 0.953 58 V CA 2.555 64.891 62.300 0.059 0.000 1.012 58 V CB -1.261 30.582 31.823 0.033 0.000 0.669 58 V HN 0.931 nan 8.190 nan 0.000 0.504 59 N N 0.643 119.365 118.700 0.037 0.000 1.970 59 N HA -0.317 4.424 4.740 0.002 0.000 0.150 59 N C 1.060 176.599 175.510 0.048 0.000 0.677 59 N CA 2.233 55.301 53.050 0.031 0.000 0.844 59 N CB -0.321 38.181 38.487 0.026 0.000 0.892 59 N HN 0.864 nan 8.380 nan 0.000 1.171 60 Q N 0.838 120.679 119.800 0.068 0.000 2.835 60 Q HA 0.337 4.678 4.340 0.002 0.000 0.235 60 Q C 0.128 176.223 176.000 0.157 0.000 1.313 60 Q CA -0.049 55.810 55.803 0.095 0.000 1.053 60 Q CB 1.017 29.804 28.738 0.081 0.000 1.443 60 Q HN 0.411 nan 8.270 nan 0.000 0.576 61 L N 1.548 122.855 121.223 0.140 0.000 2.815 61 L HA 0.137 4.478 4.340 0.002 0.000 0.241 61 L C 1.581 178.541 176.870 0.150 0.000 1.047 61 L CA 0.818 55.753 54.840 0.159 0.000 0.939 61 L CB 0.557 42.691 42.059 0.124 0.000 1.490 61 L HN 0.635 nan 8.230 nan 0.000 0.510 62 E N -0.664 119.611 120.200 0.126 0.000 2.526 62 E HA -0.121 4.230 4.350 0.002 0.000 0.198 62 E C 0.953 177.670 176.600 0.194 0.000 1.091 62 E CA 0.678 57.177 56.400 0.166 0.000 0.880 62 E CB -0.037 29.658 29.700 -0.008 0.000 0.873 62 E HN 0.581 nan 8.360 nan 0.000 0.527 63 E N 0.231 120.525 120.200 0.156 0.000 2.389 63 E HA 0.006 4.357 4.350 0.002 0.000 0.199 63 E C 1.628 178.308 176.600 0.133 0.000 0.978 63 E CA 0.504 56.985 56.400 0.136 0.000 0.912 63 E CB 0.255 30.023 29.700 0.114 0.000 0.907 63 E HN 0.418 nan 8.360 nan 0.000 0.494 64 M N -1.461 118.223 119.600 0.140 0.000 2.461 64 M HA 0.186 4.667 4.480 0.002 0.000 0.255 64 M C 1.268 177.596 176.300 0.047 0.000 1.137 64 M CA 1.130 56.492 55.300 0.103 0.000 1.086 64 M CB 0.169 32.838 32.600 0.115 0.000 1.356 64 M HN -0.095 nan 8.290 nan 0.000 0.487 65 L N -0.517 120.757 121.223 0.084 0.000 2.354 65 L HA 0.268 4.609 4.340 0.002 0.000 0.212 65 L C 2.703 179.516 176.870 -0.094 0.000 1.091 65 L CA 0.387 55.243 54.840 0.028 0.000 0.828 65 L CB -0.325 41.834 42.059 0.166 0.000 0.973 65 L HN 0.386 nan 8.230 nan 0.000 0.461 66 R N 1.175 121.745 120.500 0.117 0.000 2.073 66 R HA -0.070 4.271 4.340 0.002 0.000 0.229 66 R C -0.691 175.594 176.300 -0.025 0.000 1.120 66 R CA 1.128 57.271 56.100 0.072 0.000 0.967 66 R CB -0.854 29.617 30.300 0.285 0.000 0.862 66 R HN 0.161 nan 8.270 nan 0.000 0.436 67 P HA -0.113 nan 4.420 nan 0.000 0.236 67 P C 0.650 177.917 177.300 -0.055 0.000 1.172 67 P CA 1.161 64.254 63.100 -0.012 0.000 0.759 67 P CB 0.142 31.849 31.700 0.012 0.000 0.843 68 L N -1.805 119.359 121.223 -0.098 0.000 2.547 68 L HA 0.074 4.415 4.340 0.002 0.000 0.218 68 L C 2.473 179.242 176.870 -0.167 0.000 1.048 68 L CA 0.294 55.057 54.840 -0.128 0.000 0.859 68 L CB -0.520 41.459 42.059 -0.133 0.000 1.128 68 L HN -0.284 nan 8.230 nan 0.000 0.483 69 V N 0.409 120.168 119.914 -0.258 0.000 2.490 69 V HA -0.208 3.913 4.120 0.002 0.000 0.250 69 V C 2.476 178.471 176.094 -0.166 0.000 1.061 69 V CA 1.511 63.630 62.300 -0.301 0.000 1.064 69 V CB -0.447 31.025 31.823 -0.585 0.000 0.670 69 V HN 0.406 nan 8.190 nan 0.000 0.461 70 E N 1.044 121.172 120.200 -0.120 0.000 2.007 70 E HA -0.152 4.199 4.350 0.002 0.000 0.194 70 E C 2.285 178.851 176.600 -0.057 0.000 0.999 70 E CA 1.563 57.925 56.400 -0.062 0.000 0.811 70 E CB -0.700 28.979 29.700 -0.035 0.000 0.762 70 E HN 0.544 nan 8.360 nan 0.000 0.450 71 A N 0.814 123.596 122.820 -0.064 0.000 2.259 71 A HA 0.189 4.510 4.320 0.002 0.000 0.212 71 A C 0.982 178.529 177.584 -0.062 0.000 1.178 71 A CA 1.129 53.132 52.037 -0.057 0.000 0.734 71 A CB -0.698 18.263 19.000 -0.065 0.000 0.774 71 A HN 0.316 nan 8.150 nan 0.000 0.481 72 G N -1.689 107.067 108.800 -0.073 0.000 3.439 72 G HA2 0.257 4.218 3.960 0.002 0.000 0.686 72 G HA3 0.257 4.218 3.960 0.002 0.000 0.686 72 G C -1.125 173.723 174.900 -0.086 0.000 1.075 72 G CA -0.109 44.950 45.100 -0.070 0.000 0.926 72 G HN 1.394 nan 8.290 nan 0.000 0.485 73 L N 2.478 123.644 121.223 -0.095 0.000 2.676 73 L HA 0.677 5.018 4.340 0.002 0.000 0.262 73 L C 0.686 177.507 176.870 -0.083 0.000 0.932 73 L CA -0.741 54.042 54.840 -0.095 0.000 0.932 73 L CB 1.503 43.486 42.059 -0.127 0.000 1.355 73 L HN 0.541 nan 8.230 nan 0.000 0.421 74 R N 2.137 122.606 120.500 -0.052 0.000 2.335 74 R HA 0.382 4.723 4.340 0.002 0.000 0.210 74 R C -0.152 176.137 176.300 -0.019 0.000 0.892 74 R CA 0.383 56.463 56.100 -0.033 0.000 1.048 74 R CB 0.647 30.933 30.300 -0.023 0.000 1.067 74 R HN 0.532 nan 8.270 nan 0.000 0.524 75 C N 0.245 119.535 119.300 -0.017 0.000 3.239 75 C HA 0.663 5.124 4.460 0.002 0.000 0.329 75 C C -1.513 173.489 174.990 0.020 0.000 1.252 75 C CA -0.604 58.415 59.018 0.002 0.000 1.323 75 C CB 1.567 29.306 27.740 -0.003 0.000 1.663 75 C HN 0.165 nan 8.230 nan 0.000 0.487 76 V N 3.059 122.992 119.914 0.032 0.000 2.891 76 V HA 0.544 4.665 4.120 0.002 0.000 0.304 76 V C -1.022 175.091 176.094 0.032 0.000 1.171 76 V CA -0.737 61.591 62.300 0.047 0.000 0.943 76 V CB 1.564 33.420 31.823 0.055 0.000 1.037 76 V HN 0.983 nan 8.190 nan 0.000 0.427 77 L N 4.417 125.655 121.223 0.024 0.000 2.325 77 L HA 0.410 4.751 4.340 0.002 0.000 0.284 77 L C -0.218 176.712 176.870 0.099 0.000 1.089 77 L CA -0.284 54.601 54.840 0.075 0.000 0.836 77 L CB 0.899 43.048 42.059 0.150 0.000 1.184 77 L HN 0.623 nan 8.230 nan 0.000 0.444 78 I N 4.565 125.190 120.570 0.093 0.000 2.882 78 I HA 0.140 4.311 4.170 0.002 0.000 0.286 78 I C -0.366 175.863 176.117 0.186 0.000 1.139 78 I CA 0.670 62.044 61.300 0.123 0.000 1.379 78 I CB 0.506 38.577 38.000 0.119 0.000 1.410 78 I HN 0.261 nan 8.210 nan 0.000 0.594 79 F N 2.463 122.514 119.950 0.168 0.000 2.991 79 F HA 0.423 4.951 4.527 0.002 0.000 0.355 79 F C 0.345 176.316 175.800 0.285 0.000 1.262 79 F CA -0.761 57.414 58.000 0.292 0.000 1.127 79 F CB 1.302 40.589 39.000 0.477 0.000 1.447 79 F HN 0.447 nan 8.300 nan 0.000 0.584 80 G N 2.824 111.825 108.800 0.336 0.000 2.358 80 G HA2 0.485 4.446 3.960 0.002 0.000 0.273 80 G HA3 0.485 4.446 3.960 0.002 0.000 0.273 80 G C -0.960 174.088 174.900 0.247 0.000 1.215 80 G CA -0.213 45.032 45.100 0.243 0.000 0.910 80 G HN 0.425 nan 8.290 nan 0.000 0.467 81 V N 6.392 126.418 119.914 0.186 0.000 2.465 81 V HA 0.244 4.365 4.120 0.002 0.000 0.263 81 V C -1.859 174.260 176.094 0.043 0.000 0.981 81 V CA -1.137 61.220 62.300 0.096 0.000 0.838 81 V CB 1.394 33.239 31.823 0.037 0.000 1.068 81 V HN 0.708 nan 8.190 nan 0.000 0.458 82 P HA 0.418 nan 4.420 nan 0.000 0.277 82 P C 0.280 177.574 177.300 -0.010 0.000 1.276 82 P CA 0.166 63.272 63.100 0.010 0.000 0.788 82 P CB 2.062 33.767 31.700 0.008 0.000 1.114 83 S N -1.285 114.407 115.700 -0.013 0.000 5.689 83 S HA 0.111 4.582 4.470 0.002 0.000 0.127 83 S C 0.686 175.275 174.600 -0.018 0.000 1.086 83 S CA -0.472 57.714 58.200 -0.022 0.000 1.406 83 S CB -0.136 63.047 63.200 -0.028 0.000 2.070 83 S HN 0.606 nan 8.310 nan 0.000 0.631 97 E N 0.755 120.928 120.200 -0.046 0.000 2.175 97 E HA 0.076 4.427 4.350 0.002 0.000 0.195 97 E C -0.538 176.033 176.600 -0.049 0.000 0.934 97 E CA 0.726 57.098 56.400 -0.046 0.000 0.870 97 E CB -0.579 29.103 29.700 -0.029 0.000 0.838 97 E HN 0.488 nan 8.360 nan 0.000 0.474 98 D N 2.012 122.389 120.400 -0.038 0.000 3.008 98 D HA 0.115 4.756 4.640 0.002 0.000 0.242 98 D C -0.506 175.770 176.300 -0.040 0.000 1.222 98 D CA 0.176 54.157 54.000 -0.033 0.000 0.883 98 D CB -0.030 40.757 40.800 -0.023 0.000 1.110 98 D HN -0.010 nan 8.370 nan 0.000 0.455 99 S N 1.009 116.671 115.700 -0.063 0.000 2.554 99 S HA 0.296 4.767 4.470 0.002 0.000 0.278 99 S C -1.433 173.129 174.600 -0.064 0.000 1.242 99 S CA -1.521 56.633 58.200 -0.077 0.000 1.051 99 S CB 1.352 64.466 63.200 -0.143 0.000 0.986 99 S HN 0.025 nan 8.310 nan 0.000 0.502 100 P HA 0.027 nan 4.420 nan 0.000 0.231 100 P C 1.054 178.353 177.300 -0.000 0.000 1.168 100 P CA 0.714 63.813 63.100 -0.001 0.000 0.779 100 P CB 0.132 31.848 31.700 0.028 0.000 0.844 101 T N -0.932 113.591 114.554 -0.052 0.000 3.039 101 T HA 0.094 4.445 4.350 0.002 0.000 0.250 101 T C 1.611 176.211 174.700 -0.167 0.000 1.052 101 T CA 0.083 62.144 62.100 -0.066 0.000 1.125 101 T CB -0.319 68.511 68.868 -0.062 0.000 0.908 101 T HN -0.212 nan 8.240 nan 0.000 0.473 102 I N 1.836 122.254 120.570 -0.254 0.000 3.241 102 I HA 0.072 4.243 4.170 0.002 0.000 0.280 102 I C 1.911 177.967 176.117 -0.102 0.000 1.320 102 I CA 0.989 62.149 61.300 -0.234 0.000 1.413 102 I CB -0.946 36.916 38.000 -0.230 0.000 1.060 102 I HN 0.469 nan 8.210 nan 0.000 0.500 103 E N 0.677 120.841 120.200 -0.061 0.000 2.276 103 E HA 0.069 4.420 4.350 0.002 0.000 0.193 103 E C 2.293 178.892 176.600 -0.001 0.000 0.983 103 E CA 0.680 57.066 56.400 -0.024 0.000 0.861 103 E CB 0.282 29.977 29.700 -0.010 0.000 0.817 103 E HN 0.410 nan 8.360 nan 0.000 0.485 104 A N 1.171 123.999 122.820 0.014 0.000 1.898 104 A HA -0.116 4.205 4.320 0.002 0.000 0.216 104 A C 2.361 179.972 177.584 0.045 0.000 1.181 104 A CA 1.177 53.240 52.037 0.044 0.000 0.620 104 A CB -0.742 18.300 19.000 0.070 0.000 0.819 104 A HN 0.203 nan 8.150 nan 0.000 0.442 105 V N 0.040 119.977 119.914 0.038 0.000 2.343 105 V HA -0.199 3.922 4.120 0.002 0.000 0.247 105 V C 2.428 178.538 176.094 0.026 0.000 1.051 105 V CA 2.218 64.547 62.300 0.049 0.000 1.036 105 V CB -0.697 31.163 31.823 0.062 0.000 0.654 105 V HN 0.518 nan 8.190 nan 0.000 0.451 106 R N -0.523 119.979 120.500 0.004 0.000 2.092 106 R HA -0.025 4.316 4.340 0.002 0.000 0.231 106 R C 1.983 178.277 176.300 -0.009 0.000 1.119 106 R CA 1.786 57.883 56.100 -0.005 0.000 0.970 106 R CB -0.999 29.291 30.300 -0.016 0.000 0.864 106 R HN 0.577 nan 8.270 nan 0.000 0.440 107 L N 0.554 121.773 121.223 -0.007 0.000 2.038 107 L HA 0.000 4.341 4.340 0.002 0.000 0.205 107 L C 2.163 179.015 176.870 -0.030 0.000 1.151 107 L CA 1.153 55.978 54.840 -0.025 0.000 0.799 107 L CB -1.061 40.990 42.059 -0.014 0.000 0.926 107 L HN -0.007 nan 8.230 nan 0.000 0.457 108 L N -0.067 121.165 121.223 0.015 0.000 2.113 108 L HA -0.419 3.921 4.340 0.002 0.000 0.237 108 L C 2.841 179.750 176.870 0.065 0.000 1.113 108 L CA 1.931 56.819 54.840 0.081 0.000 0.837 108 L CB -0.980 41.161 42.059 0.137 0.000 0.929 108 L HN 0.420 nan 8.230 nan 0.000 0.449 109 R N -0.077 120.458 120.500 0.058 0.000 2.119 109 R HA -0.230 4.111 4.340 0.002 0.000 0.246 109 R C 2.182 178.490 176.300 0.015 0.000 1.146 109 R CA 1.996 58.127 56.100 0.051 0.000 0.962 109 R CB -0.576 29.748 30.300 0.040 0.000 0.863 109 R HN 0.328 nan 8.270 nan 0.000 0.442 110 K N 0.040 120.425 120.400 -0.024 0.000 1.973 110 K HA -0.065 4.256 4.320 0.002 0.000 0.210 110 K C 2.021 178.548 176.600 -0.122 0.000 1.045 110 K CA 2.149 58.403 56.287 -0.056 0.000 0.937 110 K CB -0.670 31.794 32.500 -0.060 0.000 0.721 110 K HN 0.051 nan 8.250 nan 0.000 0.438 111 T N 0.348 114.758 114.554 -0.240 0.000 2.544 111 T HA -0.152 4.199 4.350 0.002 0.000 0.264 111 T C 0.242 174.639 174.700 -0.505 0.000 1.096 111 T CA 1.796 63.579 62.100 -0.527 0.000 1.181 111 T CB -0.408 67.880 68.868 -0.967 0.000 0.864 111 T HN 0.146 nan 8.240 nan 0.000 0.415 112 F N 2.238 122.197 119.950 0.014 0.000 2.291 112 F HA 0.336 4.864 4.527 0.001 0.000 0.368 112 F C -1.831 173.977 175.800 0.013 0.000 1.085 112 F CA -3.061 54.947 58.000 0.013 0.000 1.165 112 F CB 0.791 39.799 39.000 0.013 0.000 1.429 112 F HN 0.067 nan 8.300 nan 0.000 0.503 113 P HA -0.058 nan 4.420 nan 0.000 0.269 113 P C 0.838 178.190 177.300 0.086 0.000 1.376 113 P CA 0.686 63.837 63.100 0.085 0.000 0.775 113 P CB 0.655 32.386 31.700 0.050 0.000 1.345 114 S N -0.856 114.913 115.700 0.114 0.000 3.066 114 S HA 0.090 4.561 4.470 0.002 0.000 0.235 114 S C 0.692 175.332 174.600 0.066 0.000 0.995 114 S CA -0.265 57.980 58.200 0.076 0.000 0.835 114 S CB -0.870 62.369 63.200 0.064 0.000 0.814 114 S HN 0.054 nan 8.310 nan 0.000 0.594 115 L N 3.108 124.377 121.223 0.076 0.000 2.677 115 L HA 0.037 4.378 4.340 0.002 0.000 0.320 115 L C -0.157 176.745 176.870 0.053 0.000 1.275 115 L CA 0.564 55.434 54.840 0.048 0.000 0.854 115 L CB 0.086 42.187 42.059 0.069 0.000 1.086 115 L HN 0.404 nan 8.230 nan 0.000 0.533 116 L N 5.505 126.747 121.223 0.033 0.000 2.276 116 L HA 0.280 4.621 4.340 0.002 0.000 0.286 116 L C -0.591 176.303 176.870 0.040 0.000 1.061 116 L CA -0.489 54.370 54.840 0.031 0.000 0.807 116 L CB 1.400 43.468 42.059 0.015 0.000 1.177 116 L HN 0.372 nan 8.230 nan 0.000 0.429 117 V N 5.979 125.920 119.914 0.046 0.000 2.381 117 V HA 0.168 4.289 4.120 0.002 0.000 0.257 117 V C 0.928 177.046 176.094 0.041 0.000 1.057 117 V CA -0.350 61.983 62.300 0.055 0.000 1.013 117 V CB 0.593 32.453 31.823 0.063 0.000 1.069 117 V HN 0.871 nan 8.190 nan 0.000 0.484 118 A N 5.418 128.263 122.820 0.042 0.000 2.880 118 A HA 0.411 4.732 4.320 0.002 0.000 0.328 118 A C 0.358 177.959 177.584 0.028 0.000 1.440 118 A CA -0.479 51.574 52.037 0.028 0.000 1.068 118 A CB -0.367 18.652 19.000 0.033 0.000 1.163 118 A HN 0.921 nan 8.150 nan 0.000 0.510 119 c N 2.150 120.755 118.600 0.007 0.000 2.252 119 c HA 0.370 4.941 4.570 0.002 0.000 0.342 119 c C 0.596 174.569 174.090 -0.196 0.000 1.110 119 c CA -1.377 54.946 56.329 -0.012 0.000 1.581 119 c CB -1.275 41.264 42.510 0.048 0.000 2.087 119 c HN 0.773 nan 8.230 nan 0.000 0.500 120 D N 1.727 122.011 120.400 -0.194 0.000 2.360 120 D HA 0.364 5.005 4.640 0.002 0.000 0.242 120 D C -0.708 175.392 176.300 -0.333 0.000 1.184 120 D CA 0.206 54.024 54.000 -0.302 0.000 0.930 120 D CB 1.392 41.793 40.800 -0.666 0.000 1.161 120 D HN 0.401 nan 8.370 nan 0.000 0.447 121 V N 2.067 121.813 119.914 -0.281 0.000 2.668 121 V HA 0.386 4.507 4.120 0.002 0.000 0.304 121 V C 0.088 176.080 176.094 -0.171 0.000 1.071 121 V CA -0.774 61.394 62.300 -0.220 0.000 0.894 121 V CB 1.124 32.801 31.823 -0.242 0.000 1.008 121 V HN 0.945 nan 8.190 nan 0.000 0.425 122 C N 4.788 124.028 119.300 -0.100 0.000 3.094 122 C HA 0.830 5.291 4.460 0.002 0.000 0.351 122 C C -1.768 173.199 174.990 -0.039 0.000 4.319 122 C CA -0.197 58.776 59.018 -0.075 0.000 1.325 122 C CB 0.655 28.378 27.740 -0.029 0.000 4.843 122 C HN 0.865 nan 8.230 nan 0.000 0.432 143 S N -2.064 113.610 115.700 -0.044 0.000 2.599 143 S HA 0.072 4.543 4.470 0.002 0.000 0.217 143 S C 0.199 174.773 174.600 -0.044 0.000 0.852 143 S CA 0.162 58.331 58.200 -0.052 0.000 1.521 143 S CB 0.289 63.459 63.200 -0.051 0.000 1.269 143 S HN 0.613 nan 8.310 nan 0.000 0.607 144 E N 2.261 122.440 120.200 -0.035 0.000 2.460 144 E HA 0.261 4.612 4.350 0.002 0.000 0.200 144 E C 1.476 178.059 176.600 -0.028 0.000 1.011 144 E CA 0.751 57.134 56.400 -0.028 0.000 0.912 144 E CB 0.123 29.811 29.700 -0.021 0.000 0.953 144 E HN 0.673 nan 8.360 nan 0.000 0.494 145 E N -0.756 119.425 120.200 -0.033 0.000 2.140 145 E HA -0.024 4.327 4.350 0.002 0.000 0.191 145 E C 1.494 178.071 176.600 -0.038 0.000 0.973 145 E CA 0.780 57.161 56.400 -0.031 0.000 0.829 145 E CB 0.087 29.769 29.700 -0.031 0.000 0.781 145 E HN 0.143 nan 8.360 nan 0.000 0.466 146 S N 0.944 116.614 115.700 -0.050 0.000 2.374 146 S HA -0.192 4.279 4.470 0.002 0.000 0.227 146 S C 1.849 176.417 174.600 -0.052 0.000 1.037 146 S CA 1.377 59.541 58.200 -0.060 0.000 1.024 146 S CB -0.233 62.919 63.200 -0.081 0.000 0.861 146 S HN 0.269 nan 8.310 nan 0.000 0.456 147 R N 1.425 121.897 120.500 -0.046 0.000 2.082 147 R HA -0.157 4.184 4.340 0.002 0.000 0.228 147 R C 2.739 179.020 176.300 -0.031 0.000 1.140 147 R CA 1.631 57.707 56.100 -0.039 0.000 0.920 147 R CB -0.721 29.559 30.300 -0.033 0.000 0.828 147 R HN 0.644 nan 8.270 nan 0.000 0.430 148 Q N 0.615 120.400 119.800 -0.024 0.000 2.224 148 Q HA -0.255 4.086 4.340 0.002 0.000 0.213 148 Q C 1.869 177.858 176.000 -0.018 0.000 0.998 148 Q CA 1.779 57.572 55.803 -0.017 0.000 0.895 148 Q CB -0.303 28.427 28.738 -0.013 0.000 0.926 148 Q HN 0.306 nan 8.270 nan 0.000 0.417 149 R N -0.368 120.118 120.500 -0.023 0.000 2.156 149 R HA 0.101 4.442 4.340 0.002 0.000 0.207 149 R C 1.986 178.272 176.300 -0.023 0.000 1.040 149 R CA 0.360 56.449 56.100 -0.019 0.000 1.013 149 R CB -0.078 30.210 30.300 -0.020 0.000 0.931 149 R HN 0.216 nan 8.270 nan 0.000 0.465 150 L N 0.771 121.973 121.223 -0.035 0.000 2.642 150 L HA -0.024 4.317 4.340 0.002 0.000 0.236 150 L C 1.502 178.344 176.870 -0.048 0.000 1.169 150 L CA 1.158 55.971 54.840 -0.045 0.000 0.851 150 L CB -0.137 41.886 42.059 -0.059 0.000 0.968 150 L HN 0.078 nan 8.230 nan 0.000 0.453 151 A N -2.013 120.784 122.820 -0.038 0.000 2.070 151 A HA 0.104 4.425 4.320 0.002 0.000 0.202 151 A C 2.054 179.618 177.584 -0.034 0.000 1.277 151 A CA 0.404 52.415 52.037 -0.043 0.000 0.872 151 A CB -0.130 18.848 19.000 -0.037 0.000 0.933 151 A HN 0.309 nan 8.150 nan 0.000 0.475 152 E N 0.300 120.487 120.200 -0.021 0.000 2.118 152 E HA -0.133 4.218 4.350 0.002 0.000 0.195 152 E C 1.776 178.388 176.600 0.021 0.000 0.992 152 E CA 1.665 58.058 56.400 -0.011 0.000 0.804 152 E CB -0.234 29.463 29.700 -0.005 0.000 0.741 152 E HN 0.330 nan 8.360 nan 0.000 0.458 153 V N 0.533 120.473 119.914 0.043 0.000 2.221 153 V HA -0.257 3.864 4.120 0.002 0.000 0.240 153 V C 2.311 178.529 176.094 0.207 0.000 1.041 153 V CA 1.891 64.278 62.300 0.144 0.000 0.991 153 V CB -1.226 30.667 31.823 0.116 0.000 0.634 153 V HN 0.438 nan 8.190 nan 0.000 0.450 154 A N -0.349 122.458 122.820 -0.022 0.000 1.958 154 A HA -0.284 4.037 4.320 0.002 0.000 0.221 154 A C 2.288 179.868 177.584 -0.006 0.000 1.178 154 A CA 2.501 54.429 52.037 -0.182 0.000 0.642 154 A CB -0.814 18.064 19.000 -0.203 0.000 0.816 154 A HN 0.547 nan 8.150 nan 0.000 0.453 155 L N -1.137 120.084 121.223 -0.003 0.000 2.131 155 L HA -0.141 4.200 4.340 0.002 0.000 0.210 155 L C 2.773 179.658 176.870 0.025 0.000 1.092 155 L CA 1.337 56.157 54.840 -0.035 0.000 0.759 155 L CB -0.415 41.573 42.059 -0.119 0.000 0.903 155 L HN 0.444 nan 8.230 nan 0.000 0.435 156 A N -0.169 122.712 122.820 0.102 0.000 1.834 156 A HA -0.277 4.044 4.320 0.002 0.000 0.216 156 A C 1.890 179.556 177.584 0.138 0.000 1.203 156 A CA 1.925 54.016 52.037 0.090 0.000 0.621 156 A CB -1.295 17.746 19.000 0.069 0.000 0.841 156 A HN 0.474 nan 8.150 nan 0.000 0.446 157 Y N 0.076 120.359 120.300 -0.029 0.000 2.062 157 Y HA -0.284 4.267 4.550 0.002 0.000 0.276 157 Y C 3.009 178.898 175.900 -0.017 0.000 1.189 157 Y CA 1.028 59.117 58.100 -0.018 0.000 1.130 157 Y CB -1.357 37.092 38.460 -0.019 0.000 0.959 157 Y HN 0.338 nan 8.280 nan 0.000 0.499 158 A N 0.142 123.061 122.820 0.166 0.000 1.917 158 A HA -0.264 4.057 4.320 0.002 0.000 0.219 158 A C 2.212 179.826 177.584 0.050 0.000 1.182 158 A CA 2.233 54.313 52.037 0.071 0.000 0.633 158 A CB -0.616 18.398 19.000 0.022 0.000 0.819 158 A HN 0.498 nan 8.150 nan 0.000 0.448 159 K N -0.800 119.624 120.400 0.040 0.000 2.296 159 K HA 0.128 4.449 4.320 0.002 0.000 0.200 159 K C 1.874 178.491 176.600 0.028 0.000 1.048 159 K CA 0.747 57.051 56.287 0.028 0.000 0.966 159 K CB -0.120 32.390 32.500 0.016 0.000 0.754 159 K HN 0.453 nan 8.250 nan 0.000 0.466 160 A N 0.309 123.148 122.820 0.032 0.000 2.218 160 A HA 0.200 4.521 4.320 0.002 0.000 0.209 160 A C 1.453 179.055 177.584 0.030 0.000 1.168 160 A CA 1.164 53.212 52.037 0.017 0.000 0.804 160 A CB 0.046 19.042 19.000 -0.008 0.000 0.834 160 A HN 0.405 nan 8.150 nan 0.000 0.482 161 G N -1.717 107.110 108.800 0.046 0.000 3.033 161 G HA2 -0.189 3.772 3.960 0.002 0.000 0.196 161 G HA3 -0.189 3.772 3.960 0.002 0.000 0.196 161 G C 0.649 175.585 174.900 0.059 0.000 1.078 161 G CA 0.054 45.181 45.100 0.046 0.000 0.805 161 G HN 1.255 nan 8.290 nan 0.000 0.472 162 c N 2.238 120.891 118.600 0.089 0.000 1.492 162 c HA 0.096 4.667 4.570 0.002 0.000 0.451 162 c C 2.004 176.125 174.090 0.053 0.000 1.479 162 c CA 1.879 58.267 56.329 0.098 0.000 1.641 162 c CB -0.276 42.329 42.510 0.158 0.000 2.985 162 c HN 0.681 nan 8.230 nan 0.000 0.561 163 Q N 2.914 122.739 119.800 0.041 0.000 2.390 163 Q HA 0.215 4.556 4.340 0.002 0.000 0.216 163 Q C -0.003 176.001 176.000 0.007 0.000 0.916 163 Q CA 0.788 56.605 55.803 0.024 0.000 0.911 163 Q CB 0.400 29.155 28.738 0.027 0.000 1.035 163 Q HN 0.718 nan 8.270 nan 0.000 0.541 164 V N 2.338 122.251 119.914 -0.002 0.000 2.443 164 V HA 0.196 4.317 4.120 0.002 0.000 0.272 164 V C -0.301 175.763 176.094 -0.049 0.000 1.002 164 V CA -0.862 61.426 62.300 -0.020 0.000 0.840 164 V CB 1.420 33.235 31.823 -0.012 0.000 1.042 164 V HN 0.068 nan 8.190 nan 0.000 0.446 165 V N 1.544 121.408 119.914 -0.082 0.000 2.614 165 V HA 0.847 4.968 4.120 0.002 0.000 0.291 165 V C 0.677 176.724 176.094 -0.079 0.000 1.049 165 V CA 0.171 62.381 62.300 -0.151 0.000 1.038 165 V CB 1.261 32.969 31.823 -0.192 0.000 0.980 165 V HN 1.013 nan 8.190 nan 0.000 0.481 166 A N 4.917 127.705 122.820 -0.054 0.000 3.216 166 A HA 0.705 5.026 4.320 0.002 0.000 0.321 166 A C -2.401 175.276 177.584 0.155 0.000 1.042 166 A CA -1.567 50.523 52.037 0.088 0.000 0.838 166 A CB 0.152 19.244 19.000 0.152 0.000 1.136 166 A HN 0.755 nan 8.150 nan 0.000 0.483 167 P HA -0.069 nan 4.420 nan 0.000 0.263 167 P C 0.942 178.178 177.300 -0.106 0.000 1.168 167 P CA 1.082 64.146 63.100 -0.059 0.000 0.759 167 P CB 0.746 32.416 31.700 -0.050 0.000 0.782 168 S N 0.073 115.564 115.700 -0.349 0.000 2.666 168 S HA 0.109 4.580 4.470 0.002 0.000 0.239 168 S C 0.969 175.392 174.600 -0.297 0.000 1.031 168 S CA -0.234 57.575 58.200 -0.652 0.000 1.015 168 S CB -0.194 62.292 63.200 -1.190 0.000 0.981 168 S HN 0.159 nan 8.310 nan 0.000 0.547 169 D N 2.282 122.570 120.400 -0.186 0.000 2.097 169 D HA 0.069 4.710 4.640 0.002 0.000 0.197 169 D C 0.933 177.182 176.300 -0.085 0.000 0.984 169 D CA 1.188 55.105 54.000 -0.138 0.000 0.826 169 D CB -0.294 40.419 40.800 -0.145 0.000 0.973 169 D HN 0.372 nan 8.370 nan 0.000 0.460 170 M N -0.949 118.612 119.600 -0.065 0.000 2.870 170 M HA -0.165 4.316 4.480 0.002 0.000 0.224 170 M C -0.916 175.364 176.300 -0.033 0.000 0.490 170 M CA 0.201 55.484 55.300 -0.028 0.000 0.762 170 M CB -1.175 31.429 32.600 0.007 0.000 2.798 170 M HN 0.023 nan 8.290 nan 0.000 0.596 171 M N 1.359 120.925 119.600 -0.056 0.000 2.108 171 M HA 0.205 4.686 4.480 0.002 0.000 0.347 171 M C 0.238 176.514 176.300 -0.039 0.000 1.326 171 M CA 0.148 55.414 55.300 -0.058 0.000 1.126 171 M CB 0.107 32.661 32.600 -0.077 0.000 1.606 171 M HN 0.073 nan 8.290 nan 0.000 0.462 172 D N 3.623 124.005 120.400 -0.030 0.000 2.854 172 D HA 0.069 4.710 4.640 0.002 0.000 0.243 172 D C 1.277 177.563 176.300 -0.024 0.000 1.243 172 D CA 1.221 55.206 54.000 -0.024 0.000 0.883 172 D CB 0.037 40.825 40.800 -0.020 0.000 1.145 172 D HN 1.021 nan 8.370 nan 0.000 0.555 173 G N 2.883 111.670 108.800 -0.022 0.000 2.131 173 G HA2 -0.319 3.642 3.960 0.002 0.000 0.201 173 G HA3 -0.319 3.642 3.960 0.002 0.000 0.201 173 G C 1.165 176.051 174.900 -0.023 0.000 1.000 173 G CA 0.355 45.443 45.100 -0.019 0.000 0.680 173 G HN 0.608 nan 8.290 nan 0.000 0.514 174 R N -0.599 119.884 120.500 -0.027 0.000 2.057 174 R HA 0.195 4.536 4.340 0.002 0.000 0.229 174 R C 2.221 178.505 176.300 -0.026 0.000 1.136 174 R CA 1.476 57.557 56.100 -0.032 0.000 0.952 174 R CB -0.713 29.563 30.300 -0.041 0.000 0.848 174 R HN 0.390 nan 8.270 nan 0.000 0.430 175 V N 2.242 122.144 119.914 -0.020 0.000 2.282 175 V HA -0.296 3.825 4.120 0.002 0.000 0.249 175 V C 2.562 178.648 176.094 -0.013 0.000 1.057 175 V CA 2.376 64.667 62.300 -0.016 0.000 1.032 175 V CB -0.765 31.052 31.823 -0.010 0.000 0.645 175 V HN 0.475 nan 8.190 nan 0.000 0.447 176 E N 0.760 120.953 120.200 -0.011 0.000 2.130 176 E HA -0.235 4.116 4.350 0.002 0.000 0.196 176 E C 1.994 178.590 176.600 -0.008 0.000 0.998 176 E CA 1.971 58.366 56.400 -0.007 0.000 0.806 176 E CB -0.420 29.276 29.700 -0.006 0.000 0.738 176 E HN 0.567 nan 8.360 nan 0.000 0.459 177 A N 0.648 123.460 122.820 -0.013 0.000 1.855 177 A HA -0.039 4.282 4.320 0.002 0.000 0.213 177 A C 2.181 179.753 177.584 -0.018 0.000 1.195 177 A CA 1.200 53.229 52.037 -0.015 0.000 0.610 177 A CB -0.545 18.442 19.000 -0.021 0.000 0.837 177 A HN 0.310 nan 8.150 nan 0.000 0.444 178 I N 0.073 120.627 120.570 -0.027 0.000 2.074 178 I HA -0.275 3.896 4.170 0.002 0.000 0.238 178 I C 2.371 178.473 176.117 -0.025 0.000 1.037 178 I CA 2.229 63.508 61.300 -0.035 0.000 1.301 178 I CB -1.145 36.831 38.000 -0.040 0.000 1.016 178 I HN 0.242 nan 8.210 nan 0.000 0.400 179 K N 0.894 121.285 120.400 -0.016 0.000 2.283 179 K HA -0.007 4.314 4.320 0.002 0.000 0.202 179 K C 2.054 178.657 176.600 0.004 0.000 1.048 179 K CA 1.166 57.450 56.287 -0.006 0.000 0.948 179 K CB -0.395 32.103 32.500 -0.002 0.000 0.742 179 K HN 0.349 nan 8.250 nan 0.000 0.458 180 A N 0.373 123.196 122.820 0.004 0.000 1.883 180 A HA -0.138 4.183 4.320 0.002 0.000 0.217 180 A C 2.337 179.940 177.584 0.032 0.000 1.186 180 A CA 2.186 54.232 52.037 0.015 0.000 0.624 180 A CB -0.979 18.026 19.000 0.010 0.000 0.822 180 A HN 0.358 nan 8.150 nan 0.000 0.444 181 A N -0.594 122.239 122.820 0.022 0.000 1.874 181 A HA 0.126 4.446 4.320 0.002 0.000 0.214 181 A C 2.157 179.764 177.584 0.039 0.000 1.189 181 A CA 1.174 53.234 52.037 0.037 0.000 0.615 181 A CB -0.658 18.321 19.000 -0.035 0.000 0.830 181 A HN 0.433 nan 8.150 nan 0.000 0.443 182 L N -0.283 120.938 121.223 -0.003 0.000 1.991 182 L HA -0.254 4.087 4.340 0.002 0.000 0.221 182 L C 2.662 179.562 176.870 0.051 0.000 1.079 182 L CA 1.696 56.539 54.840 0.005 0.000 0.778 182 L CB -0.623 41.434 42.059 -0.005 0.000 0.893 182 L HN 0.486 nan 8.230 nan 0.000 0.437 183 L N 0.275 121.524 121.223 0.044 0.000 1.970 183 L HA -0.271 4.070 4.340 0.002 0.000 0.212 183 L C 2.616 179.528 176.870 0.069 0.000 1.071 183 L CA 2.169 57.037 54.840 0.046 0.000 0.751 183 L CB -0.813 41.265 42.059 0.031 0.000 0.889 183 L HN 0.259 nan 8.230 nan 0.000 0.432 184 K N -0.399 120.053 120.400 0.086 0.000 2.052 184 K HA -0.275 4.046 4.320 0.002 0.000 0.215 184 K C 2.075 178.730 176.600 0.091 0.000 1.053 184 K CA 2.358 58.700 56.287 0.091 0.000 0.934 184 K CB -0.424 32.155 32.500 0.132 0.000 0.717 184 K HN 0.520 nan 8.250 nan 0.000 0.450 185 H N -2.857 116.216 119.070 0.005 0.000 2.307 185 H HA 0.140 4.697 4.556 0.002 0.000 0.303 185 H C 1.543 176.875 175.328 0.007 0.000 1.073 185 H CA 1.877 57.929 56.048 0.006 0.000 1.338 185 H CB 0.275 30.042 29.762 0.009 0.000 1.389 185 H HN 0.493 nan 8.280 nan 0.000 0.503 186 G N -1.425 107.458 108.800 0.138 0.000 3.465 186 G HA2 -0.156 3.805 3.960 0.002 0.000 0.219 186 G HA3 -0.156 3.805 3.960 0.002 0.000 0.219 186 G C 0.915 175.850 174.900 0.059 0.000 0.984 186 G CA 0.137 45.281 45.100 0.074 0.000 0.864 186 G HN 0.228 nan 8.290 nan 0.000 0.485 187 L N 2.233 123.495 121.223 0.065 0.000 2.740 187 L HA 0.143 4.484 4.340 0.002 0.000 0.242 187 L C 2.590 179.476 176.870 0.026 0.000 1.175 187 L CA 0.828 55.691 54.840 0.037 0.000 0.859 187 L CB -0.566 41.507 42.059 0.024 0.000 0.992 187 L HN 0.310 nan 8.230 nan 0.000 0.454 188 G N 1.518 110.336 108.800 0.030 0.000 2.408 188 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 188 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 188 G C 1.209 176.119 174.900 0.017 0.000 1.150 188 G CA 0.844 45.957 45.100 0.022 0.000 0.776 188 G HN 0.657 nan 8.290 nan 0.000 0.542 189 N N -1.384 117.328 118.700 0.019 0.000 2.270 189 N HA 0.222 4.963 4.740 0.002 0.000 0.198 189 N C 1.489 177.008 175.510 0.015 0.000 1.117 189 N CA 0.018 53.077 53.050 0.015 0.000 0.845 189 N CB 0.371 38.867 38.487 0.015 0.000 0.980 189 N HN 0.135 nan 8.380 nan 0.000 0.486 190 R N -0.338 120.172 120.500 0.017 0.000 2.531 190 R HA 0.403 4.744 4.340 0.002 0.000 0.316 190 R C -1.247 175.061 176.300 0.014 0.000 0.955 190 R CA 0.031 56.141 56.100 0.017 0.000 1.120 190 R CB 0.850 31.162 30.300 0.021 0.000 1.361 190 R HN 0.073 nan 8.270 nan 0.000 0.534 191 V N 1.373 121.293 119.914 0.010 0.000 2.569 191 V HA 0.400 4.521 4.120 0.002 0.000 0.301 191 V C -0.172 175.921 176.094 -0.003 0.000 1.044 191 V CA -0.865 61.437 62.300 0.003 0.000 0.874 191 V CB 1.749 33.571 31.823 -0.002 0.000 1.002 191 V HN 0.300 nan 8.190 nan 0.000 0.424 192 S N 3.890 119.587 115.700 -0.005 0.000 2.671 192 S HA 0.736 5.207 4.470 0.002 0.000 0.272 192 S C -0.272 174.319 174.600 -0.016 0.000 1.174 192 S CA -0.671 57.524 58.200 -0.008 0.000 1.004 192 S CB 1.840 65.036 63.200 -0.007 0.000 1.077 192 S HN 0.614 nan 8.310 nan 0.000 0.553 193 V N 1.111 121.017 119.914 -0.014 0.000 2.554 193 V HA 0.297 4.418 4.120 0.002 0.000 0.258 193 V C -0.047 176.040 176.094 -0.011 0.000 0.919 193 V CA -0.250 62.041 62.300 -0.016 0.000 0.910 193 V CB 0.607 32.422 31.823 -0.014 0.000 1.100 193 V HN 0.978 nan 8.190 nan 0.000 0.491 194 M N 2.639 122.228 119.600 -0.018 0.000 3.689 194 M HA 0.118 4.599 4.480 0.002 0.000 0.176 194 M C 0.960 177.242 176.300 -0.029 0.000 1.696 194 M CA 0.399 55.677 55.300 -0.036 0.000 1.766 194 M CB -0.215 32.350 32.600 -0.058 0.000 1.235 194 M HN 0.721 nan 8.290 nan 0.000 0.526 195 S N 1.431 117.139 115.700 0.014 0.000 2.549 195 S HA -0.112 4.359 4.470 0.002 0.000 0.278 195 S C -0.208 174.442 174.600 0.084 0.000 1.344 195 S CA 0.307 58.560 58.200 0.088 0.000 1.025 195 S CB 0.355 63.587 63.200 0.054 0.000 0.851 195 S HN 0.580 nan 8.310 nan 0.000 0.530 196 Y N 2.620 122.918 120.300 -0.004 0.000 2.928 196 Y HA 0.278 4.829 4.550 0.002 0.000 0.390 196 Y C 1.746 177.649 175.900 0.004 0.000 1.101 196 Y CA -0.362 57.746 58.100 0.013 0.000 1.777 196 Y CB -0.622 37.847 38.460 0.015 0.000 1.720 196 Y HN 0.646 nan 8.280 nan 0.000 0.484 197 S N 0.842 116.601 115.700 0.098 0.000 2.512 197 S HA -0.131 4.340 4.470 0.002 0.000 0.253 197 S C 1.191 175.812 174.600 0.035 0.000 0.984 197 S CA 1.141 59.366 58.200 0.041 0.000 0.962 197 S CB -0.165 63.033 63.200 -0.005 0.000 0.747 197 S HN 0.519 nan 8.310 nan 0.000 0.525 198 A N 0.945 123.819 122.820 0.091 0.000 3.300 198 A HA 0.526 4.847 4.320 0.002 0.000 0.300 198 A C -0.416 177.277 177.584 0.181 0.000 1.099 198 A CA -0.703 51.389 52.037 0.090 0.000 0.846 198 A CB 0.530 19.664 19.000 0.223 0.000 1.255 198 A HN 0.172 nan 8.150 nan 0.000 0.519 199 K N 0.923 121.363 120.400 0.067 0.000 2.183 199 K HA 0.716 5.037 4.320 0.002 0.000 0.274 199 K C -1.212 175.386 176.600 -0.004 0.000 1.009 199 K CA -0.156 56.234 56.287 0.172 0.000 0.888 199 K CB 0.449 33.041 32.500 0.153 0.000 1.078 199 K HN 0.277 nan 8.250 nan 0.000 0.459 200 F N 1.726 121.668 119.950 -0.012 0.000 2.483 200 F HA 0.429 4.957 4.527 0.002 0.000 0.329 200 F C 0.957 176.806 175.800 0.081 0.000 1.064 200 F CA -1.044 56.901 58.000 -0.092 0.000 0.986 200 F CB 1.735 40.467 39.000 -0.447 0.000 1.218 200 F HN 0.662 nan 8.300 nan 0.000 0.484 201 A N 1.146 124.075 122.820 0.182 0.000 2.236 201 A HA 0.113 4.434 4.320 0.002 0.000 0.214 201 A C 0.991 178.719 177.584 0.240 0.000 1.287 201 A CA 0.236 52.357 52.037 0.140 0.000 0.909 201 A CB -1.173 17.835 19.000 0.014 0.000 0.839 201 A HN 0.564 nan 8.150 nan 0.000 0.486 202 S N -0.836 115.083 115.700 0.366 0.000 2.558 202 S HA 0.030 4.501 4.470 0.002 0.000 0.287 202 S C 1.566 176.284 174.600 0.197 0.000 1.321 202 S CA 0.170 58.552 58.200 0.303 0.000 1.048 202 S CB 0.136 63.613 63.200 0.461 0.000 0.844 202 S HN 1.013 nan 8.310 nan 0.000 0.512 203 C N 3.956 123.192 119.300 -0.108 0.000 2.481 203 C HA 0.310 4.771 4.460 0.002 0.000 0.275 203 C C 1.071 175.985 174.990 -0.128 0.000 1.419 203 C CA -0.565 58.365 59.018 -0.147 0.000 1.773 203 C CB -1.842 25.715 27.740 -0.305 0.000 1.862 203 C HN 0.720 nan 8.230 nan 0.000 0.530 204 F N 1.616 121.613 119.950 0.078 0.000 2.685 204 F HA 0.274 4.802 4.527 0.002 0.000 0.349 204 F C 0.801 176.512 175.800 -0.149 0.000 1.294 204 F CA 0.007 58.007 58.000 0.001 0.000 1.201 204 F CB -1.104 37.881 39.000 -0.025 0.000 1.615 204 F HN 0.227 nan 8.300 nan 0.000 0.674 205 Y N -1.133 119.328 120.300 0.269 0.000 2.617 205 Y HA 0.200 4.751 4.550 0.002 0.000 0.280 205 Y C 2.095 178.138 175.900 0.240 0.000 1.005 205 Y CA -0.094 58.166 58.100 0.266 0.000 1.194 205 Y CB -0.247 38.349 38.460 0.228 0.000 1.405 205 Y HN 0.346 nan 8.280 nan 0.000 0.580 206 G N 2.397 111.378 108.800 0.303 0.000 2.681 206 G HA2 -0.299 3.662 3.960 0.002 0.000 0.220 206 G HA3 -0.299 3.662 3.960 0.002 0.000 0.220 206 G C -0.677 174.309 174.900 0.142 0.000 1.210 206 G CA 1.555 46.764 45.100 0.181 0.000 0.783 206 G HN 0.253 nan 8.290 nan 0.000 0.609 207 P HA 0.000 nan 4.420 nan 0.000 0.228 207 P C 1.144 178.494 177.300 0.083 0.000 1.151 207 P CA 0.357 63.484 63.100 0.045 0.000 0.770 207 P CB -0.051 31.643 31.700 -0.010 0.000 0.786 208 F N 0.297 120.275 119.950 0.048 0.000 2.569 208 F HA 0.080 4.608 4.527 0.001 0.000 0.295 208 F C 1.898 177.662 175.800 -0.060 0.000 1.115 208 F CA 0.617 58.641 58.000 0.040 0.000 1.450 208 F CB -0.093 39.057 39.000 0.250 0.000 1.107 208 F HN -0.248 nan 8.300 nan 0.000 0.563 209 R N -0.170 120.264 120.500 -0.110 0.000 2.057 209 R HA -0.147 4.193 4.340 0.002 0.000 0.229 209 R C 1.550 177.678 176.300 -0.286 0.000 1.136 209 R CA 1.604 57.564 56.100 -0.233 0.000 0.952 209 R CB -0.946 29.302 30.300 -0.086 0.000 0.848 209 R HN 0.165 nan 8.270 nan 0.000 0.430 210 D N 0.314 120.592 120.400 -0.203 0.000 2.407 210 D HA -0.059 4.582 4.640 0.002 0.000 0.234 210 D C 1.152 177.267 176.300 -0.308 0.000 1.029 210 D CA 0.655 54.530 54.000 -0.208 0.000 0.937 210 D CB 0.226 40.939 40.800 -0.146 0.000 0.882 210 D HN 0.323 nan 8.370 nan 0.000 0.531 211 A N -0.584 121.954 122.820 -0.471 0.000 2.035 211 A HA 0.542 4.862 4.320 0.002 0.000 0.208 211 A C 1.931 179.012 177.584 -0.838 0.000 1.206 211 A CA 0.725 52.307 52.037 -0.759 0.000 0.773 211 A CB 0.220 18.618 19.000 -1.003 0.000 0.878 211 A HN 0.237 nan 8.150 nan 0.000 0.469 212 A N -1.923 120.484 122.820 -0.689 0.000 2.498 212 A HA 0.449 4.770 4.320 0.002 0.000 0.238 212 A C -0.064 177.339 177.584 -0.302 0.000 1.225 212 A CA 0.127 51.878 52.037 -0.477 0.000 0.978 212 A CB 0.298 19.016 19.000 -0.470 0.000 1.142 212 A HN 0.256 nan 8.150 nan 0.000 0.552 213 Q N -0.003 119.619 119.800 -0.296 0.000 2.867 213 Q HA -0.106 4.235 4.340 0.002 0.000 0.141 213 Q C -0.803 175.101 176.000 -0.159 0.000 1.519 213 Q CA 1.096 56.784 55.803 -0.192 0.000 0.471 213 Q CB -1.709 26.944 28.738 -0.142 0.000 0.652 213 Q HN 0.605 nan 8.270 nan 0.000 0.319 214 S N 0.612 116.231 115.700 -0.136 0.000 2.587 214 S HA 0.871 5.342 4.470 0.002 0.000 0.269 214 S C -1.260 173.305 174.600 -0.059 0.000 1.154 214 S CA -0.215 57.928 58.200 -0.094 0.000 0.824 214 S CB 2.297 65.429 63.200 -0.113 0.000 1.118 214 S HN 1.230 nan 8.310 nan 0.000 0.462 215 S N 0.882 116.565 115.700 -0.028 0.000 2.697 215 S HA 0.440 4.911 4.470 0.002 0.000 0.313 215 S C -3.548 171.069 174.600 0.027 0.000 0.954 215 S CA -1.147 57.051 58.200 -0.003 0.000 0.831 215 S CB 0.262 63.457 63.200 -0.007 0.000 1.030 215 S HN 0.610 nan 8.310 nan 0.000 0.466 216 P HA 0.592 nan 4.420 nan 0.000 0.286 216 P C 0.815 178.189 177.300 0.124 0.000 1.269 216 P CA -0.489 62.672 63.100 0.102 0.000 0.787 216 P CB 1.474 33.241 31.700 0.111 0.000 0.920 217 A N 2.684 125.618 122.820 0.190 0.000 1.903 217 A HA -0.035 4.286 4.320 0.002 0.000 0.213 217 A C 1.640 179.289 177.584 0.108 0.000 1.185 217 A CA 0.712 52.824 52.037 0.125 0.000 0.628 217 A CB -0.976 18.086 19.000 0.104 0.000 0.830 217 A HN 0.438 nan 8.150 nan 0.000 0.446 218 F N -0.536 119.419 119.950 0.010 0.000 2.146 218 F HA 0.222 4.750 4.527 0.002 0.000 0.298 218 F C 2.353 178.162 175.800 0.014 0.000 1.096 218 F CA 1.265 59.273 58.000 0.013 0.000 1.275 218 F CB -0.533 38.480 39.000 0.022 0.000 1.008 218 F HN 0.429 nan 8.300 nan 0.000 0.480 219 G N -0.874 108.063 108.800 0.228 0.000 2.784 219 G HA2 -0.247 3.714 3.960 0.002 0.000 0.204 219 G HA3 -0.247 3.714 3.960 0.002 0.000 0.204 219 G C -0.150 174.803 174.900 0.088 0.000 1.300 219 G CA -0.159 45.013 45.100 0.119 0.000 0.863 219 G HN 0.219 nan 8.290 nan 0.000 0.541 220 D N 1.761 122.219 120.400 0.098 0.000 2.359 220 D HA 0.450 5.091 4.640 0.002 0.000 0.273 220 D C 1.587 177.881 176.300 -0.011 0.000 1.362 220 D CA 0.265 54.285 54.000 0.034 0.000 1.010 220 D CB 0.495 41.325 40.800 0.049 0.000 1.090 220 D HN 0.438 nan 8.370 nan 0.000 0.521 221 R N 1.784 122.187 120.500 -0.162 0.000 2.237 221 R HA 0.074 4.415 4.340 0.002 0.000 0.195 221 R C 1.136 176.871 176.300 -0.942 0.000 0.956 221 R CA 0.018 55.805 56.100 -0.522 0.000 1.029 221 R CB 0.344 30.496 30.300 -0.247 0.000 0.972 221 R HN 0.070 nan 8.270 nan 0.000 0.493 222 R N -0.039 120.200 120.500 -0.435 0.000 2.369 222 R HA -0.007 4.334 4.340 0.002 0.000 0.200 222 R C 1.045 177.161 176.300 -0.306 0.000 1.046 222 R CA 0.439 56.345 56.100 -0.323 0.000 1.057 222 R CB -0.874 29.335 30.300 -0.151 0.000 0.888 222 R HN 0.161 nan 8.270 nan 0.000 0.474 223 C N -0.389 118.675 119.300 -0.392 0.000 2.697 223 C HA 0.192 4.653 4.460 0.002 0.000 0.267 223 C C 0.418 175.407 174.990 -0.001 0.000 1.278 223 C CA -0.256 58.691 59.018 -0.118 0.000 1.708 223 C CB -0.951 26.829 27.740 0.067 0.000 1.860 223 C HN 0.677 nan 8.230 nan 0.000 0.589 224 Y N -3.186 117.074 120.300 -0.066 0.000 2.922 224 Y HA 0.367 4.918 4.550 0.002 0.000 0.294 224 Y C 0.371 176.215 175.900 -0.093 0.000 0.979 224 Y CA -0.371 57.682 58.100 -0.079 0.000 1.228 224 Y CB -0.704 37.708 38.460 -0.080 0.000 1.425 224 Y HN 0.105 nan 8.280 nan 0.000 0.588 225 Q N 2.290 121.920 119.800 -0.284 0.000 2.700 225 Q HA 0.439 4.780 4.340 0.002 0.000 0.249 225 Q C -1.077 174.787 176.000 -0.227 0.000 1.033 225 Q CA -0.905 54.780 55.803 -0.197 0.000 0.804 225 Q CB 0.611 29.225 28.738 -0.208 0.000 1.164 225 Q HN 0.334 nan 8.270 nan 0.000 0.500 226 L N 4.317 125.367 121.223 -0.288 0.000 4.059 226 L HA -0.213 4.128 4.340 0.002 0.000 0.493 226 L C -1.871 174.827 176.870 -0.287 0.000 1.078 226 L CA 0.832 55.443 54.840 -0.383 0.000 0.633 226 L CB -0.511 41.095 42.059 -0.756 0.000 0.912 226 L HN 0.470 nan 8.230 nan 0.000 0.936 227 P HA 0.023 nan 4.420 nan 0.000 0.272 227 P C -2.148 175.211 177.300 0.099 0.000 1.243 227 P CA -1.038 62.048 63.100 -0.023 0.000 0.803 227 P CB 0.013 31.707 31.700 -0.009 0.000 0.974 228 P HA -0.135 nan 4.420 nan 0.000 0.207 228 P C 1.294 178.814 177.300 0.367 0.000 0.993 228 P CA 1.466 64.774 63.100 0.347 0.000 0.885 228 P CB -0.861 30.998 31.700 0.265 0.000 0.600 229 G N -0.485 108.471 108.800 0.261 0.000 3.122 229 G HA2 -0.020 3.941 3.960 0.002 0.000 0.201 229 G HA3 -0.020 3.941 3.960 0.002 0.000 0.201 229 G C 0.600 175.610 174.900 0.184 0.000 1.214 229 G CA 0.386 45.619 45.100 0.220 0.000 1.027 229 G HN 0.489 nan 8.290 nan 0.000 0.499 230 A N 0.299 123.235 122.820 0.193 0.000 3.065 230 A HA 0.287 4.608 4.320 0.002 0.000 0.262 230 A C 1.818 179.462 177.584 0.101 0.000 1.901 230 A CA 0.014 52.100 52.037 0.082 0.000 1.475 230 A CB -0.468 18.503 19.000 -0.049 0.000 0.984 230 A HN 0.515 nan 8.150 nan 0.000 0.618 231 R N 0.918 121.491 120.500 0.121 0.000 2.097 231 R HA -0.177 4.164 4.340 0.002 0.000 0.236 231 R C 2.167 178.511 176.300 0.073 0.000 1.135 231 R CA 2.009 58.177 56.100 0.114 0.000 0.934 231 R CB -0.569 29.787 30.300 0.094 0.000 0.846 231 R HN 0.648 nan 8.270 nan 0.000 0.431 232 G N 1.144 109.973 108.800 0.047 0.000 2.877 232 G HA2 -0.320 3.641 3.960 0.002 0.000 0.211 232 G HA3 -0.320 3.641 3.960 0.002 0.000 0.211 232 G C 1.416 176.322 174.900 0.010 0.000 1.367 232 G CA 1.135 46.252 45.100 0.028 0.000 0.807 232 G HN 0.316 nan 8.290 nan 0.000 0.666 233 L N 0.948 122.162 121.223 -0.016 0.000 2.058 233 L HA -0.327 4.014 4.340 0.002 0.000 0.226 233 L C 3.422 180.257 176.870 -0.059 0.000 1.089 233 L CA 1.780 56.592 54.840 -0.047 0.000 0.799 233 L CB -0.830 41.179 42.059 -0.084 0.000 0.900 233 L HN 0.460 nan 8.230 nan 0.000 0.442 234 A N 0.285 123.065 122.820 -0.066 0.000 1.901 234 A HA -0.327 3.994 4.320 0.002 0.000 0.227 234 A C 2.099 179.678 177.584 -0.009 0.000 1.551 234 A CA 2.718 54.729 52.037 -0.044 0.000 0.769 234 A CB -1.233 17.824 19.000 0.095 0.000 0.845 234 A HN 0.421 nan 8.150 nan 0.000 0.481 235 L N -1.701 119.539 121.223 0.028 0.000 1.971 235 L HA -0.281 4.060 4.340 0.002 0.000 0.215 235 L C 2.812 179.676 176.870 -0.009 0.000 1.072 235 L CA 1.818 56.671 54.840 0.023 0.000 0.758 235 L CB -0.809 41.290 42.059 0.066 0.000 0.889 235 L HN 0.387 nan 8.230 nan 0.000 0.433 236 R N 0.184 120.685 120.500 0.003 0.000 2.265 236 R HA -0.327 4.014 4.340 0.002 0.000 0.256 236 R C 2.196 178.481 176.300 -0.025 0.000 1.120 236 R CA 2.181 58.279 56.100 -0.004 0.000 0.956 236 R CB -1.410 28.884 30.300 -0.010 0.000 0.925 236 R HN 0.542 nan 8.270 nan 0.000 0.448 237 A N 0.607 123.401 122.820 -0.042 0.000 1.845 237 A HA -0.119 4.202 4.320 0.002 0.000 0.215 237 A C 2.555 180.103 177.584 -0.061 0.000 1.195 237 A CA 1.962 53.971 52.037 -0.048 0.000 0.616 237 A CB -0.840 18.125 19.000 -0.059 0.000 0.832 237 A HN 0.133 nan 8.150 nan 0.000 0.443 238 V N 0.135 120.002 119.914 -0.080 0.000 2.277 238 V HA -0.380 3.741 4.120 0.002 0.000 0.255 238 V C 2.970 178.932 176.094 -0.220 0.000 1.074 238 V CA 2.482 64.698 62.300 -0.141 0.000 1.058 238 V CB -1.507 30.214 31.823 -0.171 0.000 0.656 238 V HN 0.658 nan 8.190 nan 0.000 0.449 239 A N -0.309 122.396 122.820 -0.191 0.000 1.929 239 A HA -0.172 4.149 4.320 0.002 0.000 0.216 239 A C 2.435 179.998 177.584 -0.035 0.000 1.176 239 A CA 1.583 53.550 52.037 -0.117 0.000 0.628 239 A CB -0.531 18.491 19.000 0.036 0.000 0.816 239 A HN 0.427 nan 8.150 nan 0.000 0.444 240 R N 0.447 120.929 120.500 -0.031 0.000 2.073 240 R HA -0.190 4.151 4.340 0.002 0.000 0.234 240 R C 1.406 177.695 176.300 -0.018 0.000 1.134 240 R CA 2.285 58.376 56.100 -0.015 0.000 0.952 240 R CB -0.768 29.522 30.300 -0.017 0.000 0.850 240 R HN 0.515 nan 8.270 nan 0.000 0.433 241 D N 1.156 121.537 120.400 -0.032 0.000 2.103 241 D HA -0.206 4.435 4.640 0.002 0.000 0.190 241 D C 1.856 178.145 176.300 -0.019 0.000 0.997 241 D CA 1.521 55.506 54.000 -0.025 0.000 0.833 241 D CB -0.319 40.463 40.800 -0.030 0.000 0.961 241 D HN 0.166 nan 8.370 nan 0.000 0.447 242 I N 1.089 121.643 120.570 -0.028 0.000 2.151 242 I HA -0.329 3.842 4.170 0.002 0.000 0.243 242 I C 1.780 177.904 176.117 0.012 0.000 1.080 242 I CA 1.748 63.045 61.300 -0.004 0.000 1.339 242 I CB -0.718 37.287 38.000 0.009 0.000 1.039 242 I HN 0.166 nan 8.210 nan 0.000 0.409 243 Q N 0.185 119.995 119.800 0.017 0.000 2.173 243 Q HA -0.271 4.070 4.340 0.002 0.000 0.208 243 Q C 1.972 177.978 176.000 0.012 0.000 0.989 243 Q CA 2.105 57.920 55.803 0.020 0.000 0.872 243 Q CB -0.224 28.526 28.738 0.020 0.000 0.909 243 Q HN 0.635 nan 8.270 nan 0.000 0.420 244 E N -1.204 118.998 120.200 0.005 0.000 2.347 244 E HA -0.051 4.300 4.350 0.002 0.000 0.196 244 E C 0.819 177.420 176.600 0.003 0.000 1.008 244 E CA 0.534 56.935 56.400 0.002 0.000 0.852 244 E CB 0.295 29.993 29.700 -0.003 0.000 0.783 244 E HN 0.522 nan 8.360 nan 0.000 0.505 245 G N 0.286 109.088 108.800 0.004 0.000 2.174 245 G HA2 -0.069 3.892 3.960 0.002 0.000 0.140 245 G HA3 -0.069 3.892 3.960 0.002 0.000 0.140 245 G C 0.241 175.142 174.900 0.002 0.000 1.031 245 G CA -0.278 44.825 45.100 0.005 0.000 0.728 245 G HN 0.387 nan 8.290 nan 0.000 0.496 246 A N -0.205 122.615 122.820 0.000 0.000 2.504 246 A HA 0.503 4.824 4.320 0.002 0.000 0.242 246 A C 0.983 178.567 177.584 0.000 0.000 1.100 246 A CA 1.285 53.321 52.037 -0.003 0.000 0.786 246 A CB 0.326 19.321 19.000 -0.009 0.000 1.050 246 A HN 0.199 nan 8.150 nan 0.000 0.512 247 D N -1.307 119.091 120.400 -0.003 0.000 2.453 247 D HA 0.177 4.818 4.640 0.002 0.000 0.256 247 D C -0.643 175.654 176.300 -0.006 0.000 1.152 247 D CA 0.616 54.614 54.000 -0.002 0.000 0.818 247 D CB 0.351 41.149 40.800 -0.003 0.000 1.259 247 D HN 0.638 nan 8.370 nan 0.000 0.531 248 M N 1.022 120.614 119.600 -0.013 0.000 2.396 248 M HA 0.254 4.735 4.480 0.002 0.000 0.222 248 M C -1.486 174.796 176.300 -0.030 0.000 0.972 248 M CA -0.432 54.856 55.300 -0.020 0.000 0.887 248 M CB 0.737 33.321 32.600 -0.026 0.000 2.378 248 M HN -0.303 nan 8.290 nan 0.000 0.446 249 L N 2.930 124.137 121.223 -0.028 0.000 2.439 249 L HA 0.745 5.086 4.340 0.002 0.000 0.261 249 L C 0.095 176.939 176.870 -0.043 0.000 1.153 249 L CA -0.436 54.385 54.840 -0.033 0.000 0.808 249 L CB 1.131 43.169 42.059 -0.035 0.000 1.126 249 L HN 0.876 nan 8.230 nan 0.000 0.460 250 M N 0.924 120.497 119.600 -0.045 0.000 2.775 250 M HA 0.704 5.185 4.480 0.002 0.000 0.296 250 M C -1.759 174.550 176.300 0.016 0.000 1.248 250 M CA -0.714 54.548 55.300 -0.065 0.000 0.800 250 M CB 2.693 35.166 32.600 -0.212 0.000 1.765 250 M HN 0.313 nan 8.290 nan 0.000 0.472 251 V N 2.399 122.339 119.914 0.043 0.000 2.637 251 V HA 0.366 4.487 4.120 0.002 0.000 0.274 251 V C -1.165 175.023 176.094 0.157 0.000 1.004 251 V CA -0.761 61.620 62.300 0.136 0.000 0.894 251 V CB 1.468 33.377 31.823 0.143 0.000 1.046 251 V HN 0.772 nan 8.190 nan 0.000 0.467 252 K N 6.067 126.589 120.400 0.203 0.000 2.376 252 K HA 0.651 4.972 4.320 0.002 0.000 0.257 252 K C -2.747 174.012 176.600 0.264 0.000 0.939 252 K CA -1.897 54.497 56.287 0.178 0.000 0.809 252 K CB 3.092 35.642 32.500 0.083 0.000 1.121 252 K HN 0.269 nan 8.250 nan 0.000 0.425 253 P HA 0.078 nan 4.420 nan 0.000 0.302 253 P C -0.149 177.309 177.300 0.263 0.000 1.301 253 P CA 0.036 63.275 63.100 0.231 0.000 0.770 253 P CB 0.488 32.392 31.700 0.342 0.000 1.458 254 G N -1.609 107.350 108.800 0.264 0.000 2.573 254 G HA2 0.036 3.997 3.960 0.002 0.000 0.178 254 G HA3 0.036 3.997 3.960 0.002 0.000 0.178 254 G C 0.926 175.998 174.900 0.287 0.000 1.706 254 G CA -0.036 45.283 45.100 0.364 0.000 0.760 254 G HN 0.430 nan 8.290 nan 0.000 0.778 255 L N 1.954 123.345 121.223 0.280 0.000 2.151 255 L HA -0.101 4.240 4.340 0.002 0.000 0.219 255 L C -0.180 176.577 176.870 -0.188 0.000 1.083 255 L CA 2.441 57.207 54.840 -0.124 0.000 0.782 255 L CB -1.484 40.471 42.059 -0.174 0.000 0.891 255 L HN 0.159 nan 8.230 nan 0.000 0.439 256 P HA -0.101 nan 4.420 nan 0.000 0.222 256 P C -0.056 176.768 177.300 -0.795 0.000 1.153 256 P CA 1.224 64.029 63.100 -0.491 0.000 0.798 256 P CB 0.017 31.430 31.700 -0.479 0.000 0.796 257 Y N -2.012 118.220 120.300 -0.114 0.000 2.578 257 Y HA 0.235 4.786 4.550 0.002 0.000 0.317 257 Y C 1.239 177.093 175.900 -0.077 0.000 0.940 257 Y CA -0.665 57.318 58.100 -0.195 0.000 1.174 257 Y CB -0.362 37.805 38.460 -0.489 0.000 1.198 257 Y HN -0.204 nan 8.280 nan 0.000 0.597 258 L N 1.269 122.494 121.223 0.003 0.000 1.994 258 L HA -0.204 4.137 4.340 0.002 0.000 0.208 258 L C 2.291 179.185 176.870 0.040 0.000 1.071 258 L CA 2.302 57.156 54.840 0.024 0.000 0.745 258 L CB -0.599 41.401 42.059 -0.099 0.000 0.892 258 L HN 0.526 nan 8.230 nan 0.000 0.431 259 D N -0.636 119.773 120.400 0.014 0.000 2.230 259 D HA -0.382 4.259 4.640 0.002 0.000 0.189 259 D C 1.973 178.314 176.300 0.067 0.000 1.006 259 D CA 2.275 56.294 54.000 0.031 0.000 0.853 259 D CB -0.753 40.065 40.800 0.030 0.000 0.959 259 D HN 0.333 nan 8.370 nan 0.000 0.449 260 M N 0.115 119.772 119.600 0.095 0.000 2.426 260 M HA -0.108 4.373 4.480 0.002 0.000 0.261 260 M C 2.105 178.475 176.300 0.117 0.000 1.068 260 M CA 0.679 56.051 55.300 0.121 0.000 1.066 260 M CB -0.024 32.674 32.600 0.163 0.000 1.399 260 M HN 0.030 nan 8.290 nan 0.000 0.449 261 V N -0.900 119.082 119.914 0.113 0.000 2.379 261 V HA -0.218 3.903 4.120 0.002 0.000 0.245 261 V C 2.352 178.501 176.094 0.092 0.000 1.044 261 V CA 1.801 64.171 62.300 0.116 0.000 1.036 261 V CB -0.803 31.113 31.823 0.155 0.000 0.664 261 V HN 0.407 nan 8.190 nan 0.000 0.453 262 R N 1.319 121.864 120.500 0.076 0.000 2.075 262 R HA -0.186 4.155 4.340 0.002 0.000 0.230 262 R C 2.209 178.549 176.300 0.066 0.000 1.140 262 R CA 2.337 58.473 56.100 0.059 0.000 0.928 262 R CB -1.153 29.171 30.300 0.040 0.000 0.834 262 R HN 0.587 nan 8.270 nan 0.000 0.429 263 E N -0.295 119.947 120.200 0.070 0.000 2.082 263 E HA -0.266 4.085 4.350 0.002 0.000 0.215 263 E C 1.835 178.493 176.600 0.095 0.000 1.048 263 E CA 3.155 59.602 56.400 0.078 0.000 0.869 263 E CB -0.289 29.463 29.700 0.086 0.000 0.773 263 E HN 0.292 nan 8.360 nan 0.000 0.466 264 V N -0.364 119.611 119.914 0.103 0.000 2.380 264 V HA -0.264 3.857 4.120 0.002 0.000 0.251 264 V C 2.318 178.487 176.094 0.124 0.000 1.063 264 V CA 2.339 64.708 62.300 0.114 0.000 1.055 264 V CB -0.852 31.020 31.823 0.082 0.000 0.657 264 V HN 0.138 nan 8.190 nan 0.000 0.455 265 K N 0.883 121.339 120.400 0.093 0.000 2.211 265 K HA -0.146 4.175 4.320 0.002 0.000 0.204 265 K C 1.589 178.235 176.600 0.078 0.000 1.047 265 K CA 1.815 58.150 56.287 0.081 0.000 0.935 265 K CB -0.572 31.964 32.500 0.061 0.000 0.728 265 K HN 0.735 nan 8.250 nan 0.000 0.452 266 D N 0.279 120.724 120.400 0.075 0.000 2.129 266 D HA -0.080 4.561 4.640 0.002 0.000 0.220 266 D C 1.514 177.838 176.300 0.040 0.000 0.988 266 D CA 0.909 54.939 54.000 0.050 0.000 0.904 266 D CB -0.233 40.594 40.800 0.044 0.000 1.018 266 D HN 0.113 nan 8.370 nan 0.000 0.444 267 K N -0.115 120.319 120.400 0.056 0.000 2.259 267 K HA -0.189 4.132 4.320 0.002 0.000 0.206 267 K C 0.084 176.526 176.600 -0.262 0.000 1.044 267 K CA 1.218 57.491 56.287 -0.023 0.000 0.931 267 K CB -0.300 32.276 32.500 0.127 0.000 0.726 267 K HN 0.382 nan 8.250 nan 0.000 0.467 268 H N -1.474 117.609 119.070 0.022 0.000 3.108 268 H HA 0.119 4.676 4.556 0.002 0.000 0.301 268 H C -2.149 173.190 175.328 0.018 0.000 1.139 268 H CA -1.528 54.531 56.048 0.019 0.000 1.552 268 H CB 1.635 31.409 29.762 0.020 0.000 1.663 268 H HN -0.070 nan 8.280 nan 0.000 0.517 269 P HA 0.038 nan 4.420 nan 0.000 0.289 269 P C 0.316 177.644 177.300 0.046 0.000 1.303 269 P CA 0.187 63.320 63.100 0.055 0.000 0.946 269 P CB 0.854 32.571 31.700 0.028 0.000 1.454 270 E N 0.139 120.368 120.200 0.048 0.000 2.463 270 E HA 0.158 4.509 4.350 0.002 0.000 0.191 270 E C 0.374 177.000 176.600 0.043 0.000 1.083 270 E CA 0.073 56.495 56.400 0.038 0.000 0.872 270 E CB -0.105 29.612 29.700 0.029 0.000 0.966 270 E HN 0.297 nan 8.360 nan 0.000 0.491 271 L N 0.739 121.994 121.223 0.053 0.000 2.327 271 L HA 0.468 4.809 4.340 0.002 0.000 0.258 271 L C -2.619 174.269 176.870 0.029 0.000 1.024 271 L CA -2.923 51.941 54.840 0.040 0.000 0.825 271 L CB 2.358 44.445 42.059 0.046 0.000 1.386 271 L HN -0.177 nan 8.230 nan 0.000 0.417 272 P HA 0.208 nan 4.420 nan 0.000 0.287 272 P C -0.923 176.377 177.300 0.000 0.000 1.307 272 P CA -0.187 62.916 63.100 0.006 0.000 0.777 272 P CB 0.617 32.315 31.700 -0.004 0.000 0.883 273 L N 3.219 124.445 121.223 0.006 0.000 2.290 273 L HA 0.605 4.946 4.340 0.002 0.000 0.284 273 L C -0.197 176.662 176.870 -0.018 0.000 1.078 273 L CA -0.566 54.276 54.840 0.004 0.000 0.815 273 L CB 0.671 42.746 42.059 0.026 0.000 1.162 273 L HN 0.354 nan 8.230 nan 0.000 0.435 274 A N 5.636 128.432 122.820 -0.040 0.000 2.288 274 A HA 0.569 4.890 4.320 0.002 0.000 0.320 274 A C -0.892 176.642 177.584 -0.083 0.000 1.217 274 A CA -0.408 51.583 52.037 -0.077 0.000 0.840 274 A CB 1.627 20.566 19.000 -0.101 0.000 1.179 274 A HN 0.536 nan 8.150 nan 0.000 0.504 275 V N 3.092 122.922 119.914 -0.139 0.000 2.630 275 V HA 0.630 4.751 4.120 0.002 0.000 0.305 275 V C -1.498 174.448 176.094 -0.247 0.000 1.046 275 V CA -0.531 61.665 62.300 -0.175 0.000 0.934 275 V CB 1.747 33.395 31.823 -0.292 0.000 1.003 275 V HN 0.816 nan 8.190 nan 0.000 0.451 276 Y N 4.482 124.613 120.300 -0.282 0.000 2.331 276 Y HA 0.452 5.003 4.550 0.002 0.000 0.334 276 Y C -0.027 175.735 175.900 -0.231 0.000 0.960 276 Y CA -0.678 57.265 58.100 -0.262 0.000 1.130 276 Y CB 1.672 40.038 38.460 -0.157 0.000 1.164 276 Y HN 0.676 nan 8.280 nan 0.000 0.458 277 Q N 6.903 126.568 119.800 -0.226 0.000 2.423 277 Q HA 0.461 4.801 4.340 0.002 0.000 0.235 277 Q C -0.487 175.543 176.000 0.051 0.000 1.100 277 Q CA -0.683 55.106 55.803 -0.024 0.000 0.908 277 Q CB 0.357 29.050 28.738 -0.074 0.000 1.312 277 Q HN 0.699 nan 8.270 nan 0.000 0.497 278 V N 1.363 121.476 119.914 0.332 0.000 3.237 278 V HA 0.063 4.184 4.120 0.002 0.000 0.305 278 V C 1.370 177.737 176.094 0.455 0.000 1.096 278 V CA 0.529 63.049 62.300 0.366 0.000 1.130 278 V CB 1.047 32.889 31.823 0.032 0.000 1.048 278 V HN 0.925 nan 8.190 nan 0.000 0.484 279 S N 2.545 118.645 115.700 0.667 0.000 2.380 279 S HA -0.200 4.271 4.470 0.002 0.000 0.229 279 S C 1.994 176.837 174.600 0.405 0.000 1.050 279 S CA 1.617 60.198 58.200 0.634 0.000 1.100 279 S CB -1.738 61.697 63.200 0.392 0.000 0.984 279 S HN 1.636 nan 8.310 nan 0.000 0.434 280 G N 1.559 110.558 108.800 0.330 0.000 2.469 280 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 280 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 280 G C 1.330 176.348 174.900 0.195 0.000 1.136 280 G CA 1.029 46.338 45.100 0.348 0.000 0.759 280 G HN 0.671 nan 8.290 nan 0.000 0.562 281 E N -0.476 119.799 120.200 0.125 0.000 2.007 281 E HA -0.103 4.248 4.350 0.002 0.000 0.194 281 E C 2.043 178.838 176.600 0.325 0.000 0.999 281 E CA 0.795 57.238 56.400 0.071 0.000 0.811 281 E CB -0.313 29.450 29.700 0.105 0.000 0.762 281 E HN 0.295 nan 8.360 nan 0.000 0.450 282 F N 1.800 121.903 119.950 0.255 0.000 2.067 282 F HA -0.397 4.131 4.527 0.001 0.000 0.295 282 F C 2.264 178.281 175.800 0.361 0.000 1.142 282 F CA 1.965 60.130 58.000 0.276 0.000 1.230 282 F CB -1.169 37.958 39.000 0.212 0.000 0.941 282 F HN 0.041 nan 8.300 nan 0.000 0.518 283 A N 0.665 123.945 122.820 0.765 0.000 1.896 283 A HA -0.344 3.977 4.320 0.002 0.000 0.220 283 A C 2.371 180.343 177.584 0.647 0.000 1.206 283 A CA 2.820 55.274 52.037 0.695 0.000 0.647 283 A CB -1.121 18.147 19.000 0.447 0.000 0.828 283 A HN 0.643 nan 8.150 nan 0.000 0.455 284 M N -1.010 118.846 119.600 0.427 0.000 2.146 284 M HA -0.232 4.249 4.480 0.002 0.000 0.256 284 M C 2.112 178.658 176.300 0.411 0.000 1.075 284 M CA 1.738 57.229 55.300 0.318 0.000 1.082 284 M CB -0.677 31.993 32.600 0.116 0.000 1.355 284 M HN 0.466 nan 8.290 nan 0.000 0.402 285 L N -1.864 119.650 121.223 0.486 0.000 2.102 285 L HA -0.151 4.190 4.340 0.002 0.000 0.202 285 L C 2.458 179.660 176.870 0.552 0.000 1.076 285 L CA 0.807 55.972 54.840 0.542 0.000 0.761 285 L CB -0.891 41.467 42.059 0.500 0.000 0.921 285 L HN 0.537 nan 8.230 nan 0.000 0.444 286 W N 1.914 123.515 121.300 0.501 0.000 2.322 286 W HA -0.243 4.418 4.660 0.001 0.000 0.326 286 W C 2.274 178.877 176.519 0.141 0.000 1.224 286 W CA 1.899 59.472 57.345 0.379 0.000 1.257 286 W CB -0.674 29.099 29.460 0.523 0.000 1.174 286 W HN 0.254 nan 8.180 nan 0.000 0.460 287 H N -0.668 118.731 119.070 0.547 0.000 2.568 287 H HA 0.042 4.599 4.556 0.002 0.000 0.275 287 H C 2.032 177.438 175.328 0.130 0.000 1.028 287 H CA 1.087 57.323 56.048 0.313 0.000 1.173 287 H CB -0.619 29.328 29.762 0.310 0.000 1.335 287 H HN 0.224 nan 8.280 nan 0.000 0.614 288 G N -0.676 108.223 108.800 0.165 0.000 2.720 288 G HA2 0.095 4.056 3.960 0.002 0.000 0.204 288 G HA3 0.095 4.056 3.960 0.002 0.000 0.204 288 G C 1.721 176.218 174.900 -0.672 0.000 1.113 288 G CA 0.411 45.521 45.100 0.016 0.000 0.805 288 G HN 0.441 nan 8.290 nan 0.000 0.536 289 A N 0.779 123.138 122.820 -0.768 0.000 1.832 289 A HA -0.029 4.292 4.320 0.002 0.000 0.214 289 A C 2.207 179.471 177.584 -0.532 0.000 1.204 289 A CA 1.999 53.489 52.037 -0.912 0.000 0.606 289 A CB -0.775 17.897 19.000 -0.547 0.000 0.849 289 A HN 0.355 nan 8.150 nan 0.000 0.445 290 Q N -0.421 119.118 119.800 -0.435 0.000 2.197 290 Q HA -0.160 4.181 4.340 0.002 0.000 0.207 290 Q C 1.837 177.721 176.000 -0.193 0.000 0.984 290 Q CA 1.461 57.081 55.803 -0.304 0.000 0.869 290 Q CB -0.353 28.193 28.738 -0.320 0.000 0.906 290 Q HN 0.604 nan 8.270 nan 0.000 0.426 291 A N 0.282 122.998 122.820 -0.173 0.000 2.248 291 A HA 0.182 4.503 4.320 0.002 0.000 0.210 291 A C 0.940 178.460 177.584 -0.107 0.000 1.174 291 A CA 0.821 52.809 52.037 -0.081 0.000 0.750 291 A CB -0.974 18.018 19.000 -0.013 0.000 0.780 291 A HN 0.571 nan 8.150 nan 0.000 0.478 292 G N -2.379 106.312 108.800 -0.182 0.000 2.883 292 G HA2 0.252 4.213 3.960 0.002 0.000 0.219 292 G HA3 0.252 4.213 3.960 0.002 0.000 0.219 292 G C 0.465 175.289 174.900 -0.127 0.000 0.908 292 G CA 0.348 45.359 45.100 -0.148 0.000 0.978 292 G HN 1.811 nan 8.290 nan 0.000 0.365 293 A N 1.643 124.356 122.820 -0.179 0.000 2.263 293 A HA 0.636 4.957 4.320 0.002 0.000 0.150 293 A C 0.114 177.793 177.584 0.158 0.000 1.963 293 A CA 1.043 53.083 52.037 0.006 0.000 1.452 293 A CB 0.078 19.153 19.000 0.126 0.000 1.568 293 A HN 2.392 nan 8.150 nan 0.000 0.323 294 F N -1.021 118.896 119.950 -0.055 0.000 2.686 294 F HA 0.578 5.106 4.527 0.002 0.000 0.315 294 F C -1.191 174.549 175.800 -0.100 0.000 1.088 294 F CA -1.123 56.830 58.000 -0.078 0.000 1.034 294 F CB -0.074 38.878 39.000 -0.080 0.000 1.280 294 F HN -0.053 nan 8.300 nan 0.000 0.463 295 D N 2.203 122.617 120.400 0.023 0.000 2.525 295 D HA -0.001 4.640 4.640 0.002 0.000 0.235 295 D C 0.744 177.016 176.300 -0.048 0.000 1.137 295 D CA 0.231 54.191 54.000 -0.068 0.000 0.868 295 D CB 1.281 42.023 40.800 -0.098 0.000 1.180 295 D HN 0.775 nan 8.370 nan 0.000 0.465 296 L N 4.505 125.672 121.223 -0.093 0.000 2.093 296 L HA -0.067 4.274 4.340 0.002 0.000 0.208 296 L C 2.411 179.040 176.870 -0.400 0.000 1.085 296 L CA 1.574 56.378 54.840 -0.060 0.000 0.755 296 L CB -0.418 41.712 42.059 0.118 0.000 0.904 296 L HN 0.543 nan 8.230 nan 0.000 0.435 297 R N -0.755 119.288 120.500 -0.762 0.000 2.061 297 R HA -0.160 4.180 4.340 0.002 0.000 0.230 297 R C 1.841 177.628 176.300 -0.855 0.000 1.140 297 R CA 1.950 57.059 56.100 -1.652 0.000 0.940 297 R CB -0.873 28.550 30.300 -1.460 0.000 0.839 297 R HN 0.473 nan 8.270 nan 0.000 0.429 298 T N -1.241 113.019 114.554 -0.490 0.000 3.139 298 T HA 0.096 4.447 4.350 0.002 0.000 0.267 298 T C 1.198 175.748 174.700 -0.250 0.000 1.164 298 T CA 1.291 63.203 62.100 -0.314 0.000 1.075 298 T CB -0.157 68.590 68.868 -0.201 0.000 0.904 298 T HN 0.474 nan 8.240 nan 0.000 0.540 299 A N -0.433 122.234 122.820 -0.255 0.000 1.995 299 A HA 0.454 4.775 4.320 0.002 0.000 0.200 299 A C 2.314 179.760 177.584 -0.230 0.000 1.566 299 A CA 0.865 52.786 52.037 -0.194 0.000 0.895 299 A CB -0.062 18.950 19.000 0.019 0.000 1.046 299 A HN 0.203 nan 8.150 nan 0.000 0.523 300 V N 1.164 120.900 119.914 -0.298 0.000 2.469 300 V HA -0.248 3.873 4.120 0.002 0.000 0.251 300 V C 2.515 178.480 176.094 -0.215 0.000 1.064 300 V CA 1.954 64.065 62.300 -0.315 0.000 1.066 300 V CB -0.888 30.598 31.823 -0.561 0.000 0.667 300 V HN 0.508 nan 8.190 nan 0.000 0.461 301 L N -0.350 120.708 121.223 -0.276 0.000 2.005 301 L HA -0.177 4.164 4.340 0.002 0.000 0.207 301 L C 2.593 179.372 176.870 -0.153 0.000 1.072 301 L CA 1.984 56.708 54.840 -0.194 0.000 0.744 301 L CB -0.653 41.250 42.059 -0.259 0.000 0.895 301 L HN 0.376 nan 8.230 nan 0.000 0.433 302 E N 0.035 120.119 120.200 -0.192 0.000 2.048 302 E HA -0.288 4.063 4.350 0.002 0.000 0.202 302 E C 1.974 178.466 176.600 -0.180 0.000 1.021 302 E CA 2.453 58.744 56.400 -0.183 0.000 0.825 302 E CB -0.042 29.533 29.700 -0.209 0.000 0.756 302 E HN 0.368 nan 8.360 nan 0.000 0.454 303 T N 1.047 115.486 114.554 -0.191 0.000 2.685 303 T HA -0.233 4.118 4.350 0.002 0.000 0.268 303 T C 1.782 176.392 174.700 -0.151 0.000 1.034 303 T CA 1.856 63.811 62.100 -0.242 0.000 1.149 303 T CB -0.165 68.624 68.868 -0.131 0.000 0.860 303 T HN 0.196 nan 8.240 nan 0.000 0.449 304 M N 0.974 120.600 119.600 0.042 0.000 2.080 304 M HA -0.079 4.402 4.480 0.002 0.000 0.260 304 M C 2.580 178.952 176.300 0.121 0.000 1.068 304 M CA 1.610 57.025 55.300 0.192 0.000 1.109 304 M CB -1.840 30.811 32.600 0.085 0.000 1.342 304 M HN 0.220 nan 8.290 nan 0.000 0.405 305 T N 0.971 115.520 114.554 -0.008 0.000 2.777 305 T HA -0.009 4.342 4.350 0.002 0.000 0.266 305 T C 1.754 176.422 174.700 -0.053 0.000 1.040 305 T CA 1.497 63.579 62.100 -0.030 0.000 1.141 305 T CB -0.281 68.543 68.868 -0.074 0.000 0.868 305 T HN 0.498 nan 8.240 nan 0.000 0.444 306 A N 0.311 123.041 122.820 -0.150 0.000 2.131 306 A HA -0.017 4.304 4.320 0.002 0.000 0.220 306 A C 1.712 179.166 177.584 -0.217 0.000 1.158 306 A CA 1.174 53.076 52.037 -0.226 0.000 0.665 306 A CB -0.825 17.965 19.000 -0.349 0.000 0.795 306 A HN 0.479 nan 8.150 nan 0.000 0.460 307 F N -0.808 119.114 119.950 -0.047 0.000 2.473 307 F HA 0.110 4.638 4.527 0.002 0.000 0.294 307 F C 2.450 178.234 175.800 -0.027 0.000 1.103 307 F CA 0.563 58.543 58.000 -0.034 0.000 1.442 307 F CB -0.002 38.978 39.000 -0.033 0.000 1.097 307 F HN 0.095 nan 8.300 nan 0.000 0.547 308 R N -0.188 120.396 120.500 0.139 0.000 2.100 308 R HA 0.038 4.379 4.340 0.002 0.000 0.220 308 R C 2.119 178.442 176.300 0.038 0.000 1.091 308 R CA 0.360 56.504 56.100 0.073 0.000 0.986 308 R CB -0.494 29.832 30.300 0.044 0.000 0.888 308 R HN 0.186 nan 8.270 nan 0.000 0.444 309 R N 0.829 121.334 120.500 0.009 0.000 2.377 309 R HA -0.054 4.287 4.340 0.002 0.000 0.207 309 R C 1.267 177.568 176.300 0.001 0.000 1.075 309 R CA 1.078 57.171 56.100 -0.012 0.000 1.035 309 R CB 0.099 30.370 30.300 -0.048 0.000 0.857 309 R HN 0.145 nan 8.270 nan 0.000 0.475 310 A N -1.371 121.466 122.820 0.028 0.000 2.259 310 A HA 0.324 4.645 4.320 0.002 0.000 0.213 310 A C 1.259 178.875 177.584 0.054 0.000 1.209 310 A CA 0.524 52.586 52.037 0.042 0.000 0.910 310 A CB 0.631 19.671 19.000 0.067 0.000 0.946 310 A HN 0.405 nan 8.150 nan 0.000 0.497 311 G N -1.445 107.388 108.800 0.055 0.000 2.168 311 G HA2 0.172 4.133 3.960 0.002 0.000 0.197 311 G HA3 0.172 4.133 3.960 0.002 0.000 0.197 311 G C 0.407 175.336 174.900 0.049 0.000 0.997 311 G CA 0.019 45.147 45.100 0.047 0.000 0.658 311 G HN 1.545 nan 8.290 nan 0.000 0.513 312 A N 0.740 123.600 122.820 0.066 0.000 2.496 312 A HA 0.459 4.780 4.320 0.002 0.000 0.278 312 A C 1.345 178.938 177.584 0.016 0.000 1.137 312 A CA 0.994 53.057 52.037 0.043 0.000 0.805 312 A CB 0.087 19.121 19.000 0.057 0.000 1.077 312 A HN 0.284 nan 8.150 nan 0.000 0.513 313 D N 1.857 122.259 120.400 0.004 0.000 2.144 313 D HA -0.023 4.618 4.640 0.002 0.000 0.200 313 D C 0.719 177.006 176.300 -0.022 0.000 0.978 313 D CA 1.451 55.449 54.000 -0.004 0.000 0.833 313 D CB 0.150 40.949 40.800 -0.002 0.000 0.961 313 D HN 0.668 nan 8.370 nan 0.000 0.470 314 I N 0.054 120.598 120.570 -0.043 0.000 3.023 314 I HA 0.414 4.585 4.170 0.002 0.000 0.312 314 I C -0.252 175.793 176.117 -0.120 0.000 1.056 314 I CA -0.846 60.412 61.300 -0.070 0.000 1.033 314 I CB 2.767 40.724 38.000 -0.072 0.000 1.233 314 I HN -0.288 nan 8.210 nan 0.000 0.462 315 I N 3.463 123.942 120.570 -0.151 0.000 2.692 315 I HA 0.426 4.597 4.170 0.002 0.000 0.293 315 I C -1.241 174.718 176.117 -0.264 0.000 1.200 315 I CA -0.455 60.694 61.300 -0.253 0.000 1.036 315 I CB 2.909 40.763 38.000 -0.244 0.000 1.258 315 I HN 0.353 nan 8.210 nan 0.000 0.421 316 I N 4.298 124.633 120.570 -0.392 0.000 2.418 316 I HA 0.494 4.665 4.170 0.002 0.000 0.287 316 I C -0.377 175.342 176.117 -0.663 0.000 1.008 316 I CA -0.278 60.722 61.300 -0.498 0.000 1.104 316 I CB 2.142 39.753 38.000 -0.648 0.000 1.264 316 I HN 0.476 nan 8.210 nan 0.000 0.438 317 T N 3.557 117.829 114.554 -0.470 0.000 2.885 317 T HA 0.377 4.728 4.350 0.002 0.000 0.322 317 T C -0.014 174.596 174.700 -0.150 0.000 1.387 317 T CA -0.291 61.558 62.100 -0.418 0.000 1.041 317 T CB 0.939 69.725 68.868 -0.135 0.000 1.287 317 T HN 0.366 nan 8.240 nan 0.000 0.491 318 Y N 1.520 121.885 120.300 0.108 0.000 2.475 318 Y HA 0.277 4.828 4.550 0.001 0.000 0.289 318 Y C 1.533 177.585 175.900 0.253 0.000 1.121 318 Y CA 0.037 58.341 58.100 0.341 0.000 1.257 318 Y CB -0.308 38.389 38.460 0.395 0.000 1.026 318 Y HN 0.577 nan 8.280 nan 0.000 0.555 319 F N 0.120 120.166 119.950 0.160 0.000 2.771 319 F HA 0.097 4.625 4.527 0.001 0.000 0.299 319 F C 2.188 177.921 175.800 -0.112 0.000 1.177 319 F CA -0.065 57.922 58.000 -0.022 0.000 1.450 319 F CB -0.942 38.016 39.000 -0.070 0.000 1.114 319 F HN 0.064 nan 8.300 nan 0.000 0.587 320 A N 0.807 123.602 122.820 -0.042 0.000 1.954 320 A HA -0.246 4.075 4.320 0.002 0.000 0.222 320 A C -0.152 177.258 177.584 -0.289 0.000 1.199 320 A CA 2.118 54.013 52.037 -0.237 0.000 0.657 320 A CB -1.882 16.842 19.000 -0.461 0.000 0.823 320 A HN 0.255 nan 8.150 nan 0.000 0.463 321 P HA -0.118 nan 4.420 nan 0.000 0.214 321 P C 1.181 178.360 177.300 -0.201 0.000 1.162 321 P CA 1.141 64.076 63.100 -0.276 0.000 0.874 321 P CB -0.119 31.430 31.700 -0.252 0.000 0.784 322 Q N -0.634 119.057 119.800 -0.181 0.000 2.449 322 Q HA -0.104 4.237 4.340 0.002 0.000 0.214 322 Q C 2.001 177.870 176.000 -0.218 0.000 0.986 322 Q CA 1.109 56.641 55.803 -0.451 0.000 0.893 322 Q CB -1.032 27.394 28.738 -0.520 0.000 0.940 322 Q HN 0.385 nan 8.270 nan 0.000 0.477 323 L N -0.720 120.490 121.223 -0.022 0.000 2.115 323 L HA -0.019 4.322 4.340 0.002 0.000 0.200 323 L C 2.158 179.042 176.870 0.023 0.000 1.094 323 L CA 0.305 55.194 54.840 0.082 0.000 0.769 323 L CB -0.747 41.340 42.059 0.046 0.000 0.931 323 L HN 0.085 nan 8.230 nan 0.000 0.455 324 L N 0.287 121.482 121.223 -0.047 0.000 2.468 324 L HA -0.254 4.087 4.340 0.002 0.000 0.225 324 L C 2.335 179.177 176.870 -0.047 0.000 1.139 324 L CA 1.143 55.950 54.840 -0.056 0.000 0.792 324 L CB -0.655 41.346 42.059 -0.096 0.000 0.916 324 L HN 0.302 nan 8.230 nan 0.000 0.446 325 K N -0.776 119.588 120.400 -0.061 0.000 2.218 325 K HA -0.027 4.294 4.320 0.002 0.000 0.214 325 K C 1.828 178.458 176.600 0.050 0.000 1.033 325 K CA 0.262 56.509 56.287 -0.066 0.000 0.949 325 K CB -0.316 32.066 32.500 -0.197 0.000 0.993 325 K HN -0.000 nan 8.250 nan 0.000 0.464 326 W N 1.088 122.357 121.300 -0.052 0.000 2.325 326 W HA -0.158 4.503 4.660 0.002 0.000 0.299 326 W C 1.636 178.119 176.519 -0.060 0.000 1.215 326 W CA 0.891 58.199 57.345 -0.062 0.000 1.244 326 W CB -0.731 28.679 29.460 -0.083 0.000 1.140 326 W HN 0.169 nan 8.180 nan 0.000 0.523 327 L N 0.020 121.350 121.223 0.178 0.000 2.362 327 L HA -0.108 4.233 4.340 0.002 0.000 0.219 327 L C 1.417 178.311 176.870 0.040 0.000 1.134 327 L CA 1.485 56.370 54.840 0.074 0.000 0.807 327 L CB -0.978 41.109 42.059 0.046 0.000 0.927 327 L HN -0.346 nan 8.230 nan 0.000 0.447 328 K N 0.000 120.427 120.400 0.044 0.000 2.780 328 K HA 0.000 4.321 4.320 0.002 0.000 0.191 328 K CA 0.000 56.300 56.287 0.021 0.000 0.838 328 K CB 0.000 32.506 32.500 0.010 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543