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 1y37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEGFERRLV DVGDVTINCV VGGSGPALLL LHGFPQNLHM WARVAPLLAN DATA SEQUENCE EYTVVCADLR GYGGSSKPVG APDHANYSFR AMASDQRELM RTLGFERFHL DATA SEQUENCE VGHDRGGRTG HRMALDHPDS VLSLAVLDII PTYVMFEEVD RFVARAYWHW DATA SEQUENCE YFLQQPAPYP EKVIGADPDT FYEGCLFGWG ATGADGFDPE QLEEYRKQWR DATA SEQUENCE DPAAIHGSCC DYRAGGTIDF ELDHGDLGRQ VQCPALVFSG SAGLMHSLFE DATA SEQUENCE MQVVWAPRLA NMRFASLPGG HFFVDRFPDD TARILREFLS DARS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 F N -0.241 119.632 119.950 -0.128 0.000 3.091 2 F HA -0.199 4.330 4.527 0.005 0.000 0.288 2 F C 0.823 176.661 175.800 0.062 0.000 0.907 2 F CA 0.927 58.761 58.000 -0.276 0.000 1.028 2 F CB -1.067 37.685 39.000 -0.413 0.000 1.022 2 F HN 0.654 nan 8.300 nan 0.000 0.665 3 E N 1.121 121.448 120.200 0.212 0.000 2.652 3 E HA 0.176 4.529 4.350 0.006 0.000 0.255 3 E C 1.481 178.273 176.600 0.320 0.000 0.952 3 E CA 1.210 57.737 56.400 0.212 0.000 0.947 3 E CB 0.274 30.056 29.700 0.136 0.000 0.912 3 E HN 0.683 nan 8.360 nan 0.000 0.489 4 G N 3.992 112.942 108.800 0.250 0.000 2.267 4 G HA2 -0.317 3.646 3.960 0.006 0.000 0.257 4 G HA3 -0.317 3.646 3.960 0.006 0.000 0.257 4 G C 0.062 175.103 174.900 0.235 0.000 0.998 4 G CA 0.252 45.477 45.100 0.208 0.000 0.620 4 G HN 0.500 nan 8.290 nan 0.000 0.529 5 F N 2.030 122.042 119.950 0.105 0.000 2.410 5 F HA 0.565 5.096 4.527 0.007 0.000 0.334 5 F C 0.951 176.772 175.800 0.035 0.000 1.134 5 F CA 0.137 58.181 58.000 0.074 0.000 1.227 5 F CB 0.526 39.575 39.000 0.081 0.000 1.194 5 F HN 0.363 nan 8.300 nan 0.000 0.571 6 E N 3.003 123.302 120.200 0.165 0.000 2.313 6 E HA 0.431 4.784 4.350 0.006 0.000 0.276 6 E C -0.487 176.163 176.600 0.083 0.000 1.031 6 E CA -0.827 55.631 56.400 0.096 0.000 0.857 6 E CB 0.342 30.073 29.700 0.052 0.000 1.040 6 E HN 0.639 nan 8.360 nan 0.000 0.408 7 R N 1.679 122.212 120.500 0.055 0.000 2.294 7 R HA 0.565 4.909 4.340 0.006 0.000 0.319 7 R C -0.240 176.071 176.300 0.018 0.000 0.984 7 R CA -0.404 55.707 56.100 0.018 0.000 0.861 7 R CB 1.341 31.654 30.300 0.021 0.000 1.104 7 R HN 0.551 nan 8.270 nan 0.000 0.451 8 R N 3.113 123.618 120.500 0.008 0.000 2.673 8 R HA 0.413 4.756 4.340 0.006 0.000 0.281 8 R C -1.017 175.291 176.300 0.013 0.000 0.991 8 R CA -0.905 55.203 56.100 0.013 0.000 0.896 8 R CB 2.005 32.314 30.300 0.016 0.000 1.201 8 R HN 0.330 nan 8.270 nan 0.000 0.457 9 L N 3.147 124.381 121.223 0.017 0.000 2.295 9 L HA 0.421 4.765 4.340 0.006 0.000 0.281 9 L C -0.780 176.101 176.870 0.018 0.000 1.018 9 L CA -0.861 53.992 54.840 0.022 0.000 0.841 9 L CB 1.806 43.880 42.059 0.025 0.000 1.218 9 L HN 0.283 nan 8.230 nan 0.000 0.424 10 V N 1.927 121.851 119.914 0.018 0.000 2.370 10 V HA 0.251 4.375 4.120 0.006 0.000 0.283 10 V C -0.257 175.845 176.094 0.013 0.000 1.023 10 V CA -0.892 61.416 62.300 0.012 0.000 0.857 10 V CB 1.618 33.445 31.823 0.008 0.000 0.985 10 V HN 0.516 nan 8.190 nan 0.000 0.443 11 D N 3.846 124.252 120.400 0.010 0.000 2.383 11 D HA 0.340 4.984 4.640 0.006 0.000 0.252 11 D C -0.061 176.242 176.300 0.005 0.000 1.166 11 D CA 0.335 54.341 54.000 0.009 0.000 0.879 11 D CB 1.571 42.376 40.800 0.008 0.000 1.164 11 D HN 0.522 nan 8.370 nan 0.000 0.462 12 V N 0.216 120.134 119.914 0.006 0.000 2.488 12 V HA 0.767 4.891 4.120 0.006 0.000 0.293 12 V C 0.763 176.858 176.094 0.002 0.000 1.027 12 V CA -0.060 62.242 62.300 0.002 0.000 0.862 12 V CB 1.032 32.857 31.823 0.003 0.000 1.008 12 V HN 0.750 nan 8.190 nan 0.000 0.428 13 G N 5.303 114.103 108.800 0.000 0.000 2.583 13 G HA2 -0.326 3.637 3.960 0.006 0.000 0.292 13 G HA3 -0.326 3.637 3.960 0.006 0.000 0.292 13 G C 0.397 175.297 174.900 0.000 0.000 1.203 13 G CA 0.924 46.024 45.100 -0.000 0.000 0.987 13 G HN 1.536 nan 8.290 nan 0.000 0.554 14 D N 0.703 121.101 120.400 -0.003 0.000 2.328 14 D HA 0.314 4.958 4.640 0.006 0.000 0.221 14 D C 1.129 177.429 176.300 0.000 0.000 1.072 14 D CA 0.941 54.940 54.000 -0.002 0.000 0.850 14 D CB -0.257 40.539 40.800 -0.006 0.000 0.922 14 D HN 1.348 nan 8.370 nan 0.000 0.516 15 V N -3.731 116.184 119.914 0.002 0.000 3.141 15 V HA 0.759 4.883 4.120 0.006 0.000 0.312 15 V C -0.473 175.633 176.094 0.020 0.000 1.157 15 V CA -0.784 61.523 62.300 0.011 0.000 1.041 15 V CB 1.787 33.614 31.823 0.005 0.000 1.071 15 V HN -0.091 nan 8.190 nan 0.000 0.441 16 T N 3.869 118.442 114.554 0.032 0.000 2.807 16 T HA 0.681 5.035 4.350 0.006 0.000 0.279 16 T C -0.620 174.108 174.700 0.048 0.000 0.993 16 T CA -0.213 61.908 62.100 0.034 0.000 0.970 16 T CB 1.106 69.995 68.868 0.035 0.000 0.950 16 T HN 0.581 nan 8.240 nan 0.000 0.441 17 I N 3.577 124.172 120.570 0.043 0.000 2.354 17 I HA 0.354 4.528 4.170 0.006 0.000 0.292 17 I C 0.332 176.478 176.117 0.049 0.000 0.989 17 I CA -0.993 60.340 61.300 0.056 0.000 1.188 17 I CB 1.291 39.319 38.000 0.045 0.000 1.342 17 I HN 0.587 nan 8.210 nan 0.000 0.457 18 N N 5.909 124.647 118.700 0.063 0.000 2.472 18 N HA 0.545 5.289 4.740 0.006 0.000 0.277 18 N C -0.733 174.791 175.510 0.023 0.000 1.081 18 N CA -0.180 52.897 53.050 0.044 0.000 0.973 18 N CB 0.885 39.408 38.487 0.060 0.000 1.105 18 N HN 0.794 nan 8.380 nan 0.000 0.470 19 C N 1.312 120.604 119.300 -0.013 0.000 3.318 19 C HA 0.850 5.314 4.460 0.006 0.000 0.322 19 C C -0.682 174.249 174.990 -0.099 0.000 1.398 19 C CA -1.009 57.978 59.018 -0.052 0.000 1.339 19 C CB 0.257 27.984 27.740 -0.022 0.000 1.668 19 C HN 0.567 nan 8.230 nan 0.000 0.462 20 V N -0.292 119.524 119.914 -0.163 0.000 2.823 20 V HA 0.962 5.086 4.120 0.006 0.000 0.312 20 V C -0.724 175.415 176.094 0.075 0.000 1.072 20 V CA -0.491 61.730 62.300 -0.133 0.000 0.937 20 V CB 1.197 32.687 31.823 -0.554 0.000 1.013 20 V HN 1.049 nan 8.190 nan 0.000 0.430 21 V N 2.657 122.686 119.914 0.191 0.000 2.638 21 V HA 1.000 5.124 4.120 0.006 0.000 0.306 21 V C 0.527 176.587 176.094 -0.057 0.000 1.052 21 V CA 0.410 62.788 62.300 0.131 0.000 0.885 21 V CB 1.438 33.309 31.823 0.079 0.000 0.999 21 V HN 1.483 nan 8.190 nan 0.000 0.424 22 G N 1.368 109.919 108.800 -0.414 0.000 2.677 22 G HA2 0.825 4.788 3.960 0.006 0.000 0.291 22 G HA3 0.825 4.788 3.960 0.006 0.000 0.291 22 G C -0.273 174.272 174.900 -0.591 0.000 1.435 22 G CA 0.348 44.815 45.100 -1.054 0.000 0.826 22 G HN 1.628 nan 8.290 nan 0.000 0.491 23 G N -0.782 107.756 108.800 -0.438 0.000 2.627 23 G HA2 0.489 4.452 3.960 0.006 0.000 0.214 23 G HA3 0.489 4.452 3.960 0.006 0.000 0.214 23 G C -0.007 174.827 174.900 -0.110 0.000 1.331 23 G CA 0.385 45.362 45.100 -0.206 0.000 0.891 23 G HN 2.569 nan 8.290 nan 0.000 0.539 24 S N -1.296 114.362 115.700 -0.071 0.000 2.570 24 S HA 1.073 5.547 4.470 0.006 0.000 0.270 24 S C 0.394 174.950 174.600 -0.074 0.000 1.149 24 S CA 0.651 58.823 58.200 -0.047 0.000 0.837 24 S CB 1.569 64.743 63.200 -0.044 0.000 1.124 24 S HN 3.245 nan 8.310 nan 0.000 0.465 25 G N 0.805 109.570 108.800 -0.058 0.000 2.422 25 G HA2 0.194 4.157 3.960 0.006 0.000 0.607 25 G HA3 0.194 4.157 3.960 0.006 0.000 0.607 25 G C -3.455 171.420 174.900 -0.041 0.000 1.270 25 G CA -0.650 44.380 45.100 -0.116 0.000 0.992 25 G HN 0.807 nan 8.290 nan 0.000 0.499 26 P HA 0.433 nan 4.420 nan 0.000 0.267 26 P C 0.311 177.707 177.300 0.160 0.000 1.201 26 P CA 0.807 63.984 63.100 0.129 0.000 0.775 26 P CB 0.506 32.362 31.700 0.260 0.000 0.854 27 A N 2.491 125.339 122.820 0.045 0.000 2.371 27 A HA 0.505 4.829 4.320 0.006 0.000 0.257 27 A C -0.674 176.941 177.584 0.052 0.000 1.089 27 A CA -0.018 51.882 52.037 -0.230 0.000 0.794 27 A CB -0.309 18.247 19.000 -0.739 0.000 1.029 27 A HN 0.553 nan 8.150 nan 0.000 0.488 28 L N 2.875 124.063 121.223 -0.057 0.000 2.446 28 L HA 0.564 4.908 4.340 0.006 0.000 0.268 28 L C -1.351 175.438 176.870 -0.135 0.000 0.975 28 L CA -0.480 54.341 54.840 -0.031 0.000 0.848 28 L CB 1.668 43.658 42.059 -0.115 0.000 1.225 28 L HN 0.642 nan 8.230 nan 0.000 0.410 29 L N 5.938 127.093 121.223 -0.114 0.000 2.264 29 L HA 0.598 4.942 4.340 0.006 0.000 0.289 29 L C -1.349 175.383 176.870 -0.230 0.000 1.044 29 L CA -0.034 54.689 54.840 -0.195 0.000 0.807 29 L CB 1.034 42.941 42.059 -0.253 0.000 1.192 29 L HN 0.590 nan 8.230 nan 0.000 0.425 30 L N 6.859 127.859 121.223 -0.372 0.000 2.280 30 L HA 0.484 4.828 4.340 0.006 0.000 0.287 30 L C -0.811 175.835 176.870 -0.373 0.000 1.023 30 L CA -0.485 53.916 54.840 -0.731 0.000 0.819 30 L CB 1.282 42.411 42.059 -1.550 0.000 1.212 30 L HN 0.533 nan 8.230 nan 0.000 0.420 31 L N 3.344 124.536 121.223 -0.051 0.000 2.313 31 L HA 0.415 4.758 4.340 0.006 0.000 0.283 31 L C 0.134 177.285 176.870 0.468 0.000 1.013 31 L CA -0.882 54.071 54.840 0.188 0.000 0.816 31 L CB 1.450 43.531 42.059 0.035 0.000 1.236 31 L HN 0.640 nan 8.230 nan 0.000 0.419 32 H N 1.287 120.682 119.070 0.542 0.000 2.408 32 H HA 0.760 5.319 4.556 0.005 0.000 0.352 32 H C 0.233 175.646 175.328 0.141 0.000 1.607 32 H CA -0.097 56.145 56.048 0.323 0.000 1.445 32 H CB 0.811 30.673 29.762 0.167 0.000 1.664 32 H HN 0.556 nan 8.280 nan 0.000 0.605 33 G N -1.132 107.792 108.800 0.208 0.000 3.247 33 G HA2 0.361 4.325 3.960 0.006 0.000 0.226 33 G HA3 0.361 4.325 3.960 0.006 0.000 0.226 33 G C -1.644 173.495 174.900 0.398 0.000 1.220 33 G CA -0.937 44.245 45.100 0.137 0.000 0.875 33 G HN 0.625 nan 8.290 nan 0.000 0.606 34 F N 2.108 122.260 119.950 0.337 0.000 2.421 34 F HA 0.666 5.193 4.527 -0.000 0.000 0.337 34 F C -1.996 174.098 175.800 0.491 0.000 1.105 34 F CA -2.559 55.738 58.000 0.495 0.000 1.049 34 F CB 2.722 42.106 39.000 0.641 0.000 1.139 34 F HN 0.108 nan 8.300 nan 0.000 0.479 35 P HA 0.252 nan 4.420 nan 0.000 0.207 35 P C -1.607 175.567 177.300 -0.211 0.000 1.873 35 P CA -0.017 62.658 63.100 -0.709 0.000 1.100 35 P CB 0.752 31.718 31.700 -1.223 0.000 1.831 36 Q N 1.663 121.443 119.800 -0.032 0.000 3.353 36 Q HA 0.519 4.862 4.340 0.006 0.000 0.302 36 Q C -0.337 175.610 176.000 -0.089 0.000 0.991 36 Q CA -0.753 54.921 55.803 -0.214 0.000 0.827 36 Q CB 1.264 29.709 28.738 -0.487 0.000 1.694 36 Q HN 0.268 nan 8.270 nan 0.000 0.458 37 N N -1.672 116.900 118.700 -0.214 0.000 3.378 37 N HA 0.159 4.903 4.740 0.006 0.000 0.294 37 N C -0.019 175.375 175.510 -0.193 0.000 1.544 37 N CA -0.640 52.030 53.050 -0.632 0.000 0.872 37 N CB -0.086 38.329 38.487 -0.120 0.000 1.670 37 N HN 0.475 nan 8.380 nan 0.000 0.551 38 L N -2.665 118.541 121.223 -0.027 0.000 2.349 38 L HA 0.136 4.480 4.340 0.006 0.000 0.220 38 L C 1.119 178.142 176.870 0.254 0.000 1.130 38 L CA 1.565 56.553 54.840 0.247 0.000 0.791 38 L CB -1.443 40.671 42.059 0.091 0.000 0.918 38 L HN 0.627 nan 8.230 nan 0.000 0.444 39 H N 0.561 119.790 119.070 0.265 0.000 2.561 39 H HA 0.011 4.571 4.556 0.006 0.000 0.278 39 H C 2.087 177.515 175.328 0.166 0.000 1.014 39 H CA 1.414 57.631 56.048 0.282 0.000 1.211 39 H CB -0.424 29.397 29.762 0.097 0.000 1.365 39 H HN 0.644 nan 8.280 nan 0.000 0.594 40 M N -2.030 117.673 119.600 0.173 0.000 2.460 40 M HA -0.061 4.422 4.480 0.006 0.000 0.263 40 M C 0.628 176.740 176.300 -0.313 0.000 1.071 40 M CA 1.374 56.618 55.300 -0.094 0.000 1.096 40 M CB -0.138 32.188 32.600 -0.456 0.000 1.408 40 M HN 0.149 nan 8.290 nan 0.000 0.463 41 W N 0.556 121.948 121.300 0.153 0.000 3.316 41 W HA 0.530 5.194 4.660 0.006 0.000 0.327 41 W C 2.177 178.648 176.519 -0.081 0.000 1.232 41 W CA -0.162 57.239 57.345 0.093 0.000 1.805 41 W CB -0.068 29.498 29.460 0.177 0.000 1.090 41 W HN 0.290 nan 8.180 nan 0.000 0.654 42 A N 1.069 123.792 122.820 -0.163 0.000 1.948 42 A HA -0.218 4.106 4.320 0.006 0.000 0.220 42 A C 2.181 179.468 177.584 -0.496 0.000 1.177 42 A CA 1.561 53.094 52.037 -0.841 0.000 0.636 42 A CB -0.188 18.458 19.000 -0.590 0.000 0.815 42 A HN 0.125 nan 8.150 nan 0.000 0.449 43 R N -1.258 119.133 120.500 -0.182 0.000 2.123 43 R HA 0.138 4.482 4.340 0.006 0.000 0.209 43 R C 2.083 178.405 176.300 0.037 0.000 1.078 43 R CA 1.089 57.142 56.100 -0.078 0.000 1.028 43 R CB -1.405 28.873 30.300 -0.037 0.000 0.939 43 R HN 0.386 nan 8.270 nan 0.000 0.463 44 V N 2.080 122.073 119.914 0.132 0.000 2.343 44 V HA -0.223 3.901 4.120 0.006 0.000 0.247 44 V C 2.557 178.783 176.094 0.220 0.000 1.051 44 V CA 2.055 64.489 62.300 0.224 0.000 1.036 44 V CB -0.902 31.162 31.823 0.402 0.000 0.654 44 V HN 0.296 nan 8.190 nan 0.000 0.451 45 A N 0.487 123.453 122.820 0.243 0.000 1.877 45 A HA -0.128 4.195 4.320 0.006 0.000 0.216 45 A C 0.580 178.413 177.584 0.415 0.000 1.186 45 A CA 2.104 54.329 52.037 0.312 0.000 0.620 45 A CB -1.941 17.279 19.000 0.367 0.000 0.822 45 A HN 0.542 nan 8.150 nan 0.000 0.443 46 P HA -0.121 nan 4.420 nan 0.000 0.218 46 P C 1.367 178.812 177.300 0.242 0.000 1.148 46 P CA 0.830 64.159 63.100 0.382 0.000 0.822 46 P CB -0.129 31.702 31.700 0.220 0.000 0.784 47 L N -1.697 119.635 121.223 0.182 0.000 2.093 47 L HA -0.119 4.225 4.340 0.006 0.000 0.208 47 L C 2.179 179.144 176.870 0.157 0.000 1.085 47 L CA 1.266 56.194 54.840 0.146 0.000 0.755 47 L CB -0.768 41.368 42.059 0.129 0.000 0.904 47 L HN -0.030 nan 8.230 nan 0.000 0.435 48 L N -0.728 120.606 121.223 0.186 0.000 2.509 48 L HA 0.075 4.418 4.340 0.006 0.000 0.222 48 L C 2.518 179.522 176.870 0.223 0.000 1.123 48 L CA 0.173 55.136 54.840 0.205 0.000 0.856 48 L CB -0.447 41.708 42.059 0.160 0.000 0.985 48 L HN 0.140 nan 8.230 nan 0.000 0.456 49 A N 1.290 124.226 122.820 0.194 0.000 2.216 49 A HA -0.155 4.168 4.320 0.006 0.000 0.214 49 A C 1.892 179.501 177.584 0.042 0.000 1.160 49 A CA 1.304 53.404 52.037 0.105 0.000 0.725 49 A CB -0.583 18.447 19.000 0.051 0.000 0.784 49 A HN 0.630 nan 8.150 nan 0.000 0.472 50 N N -0.415 118.322 118.700 0.062 0.000 2.515 50 N HA -0.082 4.662 4.740 0.006 0.000 0.185 50 N C 0.765 176.257 175.510 -0.030 0.000 1.109 50 N CA 1.235 54.295 53.050 0.016 0.000 0.903 50 N CB -0.134 38.371 38.487 0.030 0.000 0.969 50 N HN 0.660 nan 8.380 nan 0.000 0.450 51 E N -1.887 118.289 120.200 -0.041 0.000 2.633 51 E HA 0.157 4.511 4.350 0.006 0.000 0.222 51 E C -0.797 175.459 176.600 -0.573 0.000 0.899 51 E CA -0.096 56.154 56.400 -0.250 0.000 1.292 51 E CB 0.670 30.227 29.700 -0.238 0.000 1.257 51 E HN 0.183 nan 8.360 nan 0.000 0.626 52 Y N -0.079 120.201 120.300 -0.033 0.000 2.553 52 Y HA 0.292 4.846 4.550 0.006 0.000 0.347 52 Y C -0.023 175.836 175.900 -0.068 0.000 1.019 52 Y CA -0.877 57.196 58.100 -0.046 0.000 1.032 52 Y CB 2.033 40.464 38.460 -0.048 0.000 1.284 52 Y HN -0.324 nan 8.280 nan 0.000 0.466 53 T N 2.996 117.569 114.554 0.032 0.000 2.782 53 T HA 0.339 4.693 4.350 0.006 0.000 0.298 53 T C -0.467 174.176 174.700 -0.094 0.000 0.944 53 T CA -0.365 61.694 62.100 -0.067 0.000 1.001 53 T CB -0.470 68.329 68.868 -0.116 0.000 0.932 53 T HN 0.268 nan 8.240 nan 0.000 0.524 54 V N 5.106 125.003 119.914 -0.028 0.000 2.406 54 V HA 0.326 4.449 4.120 0.006 0.000 0.272 54 V C 0.244 176.367 176.094 0.049 0.000 1.043 54 V CA -0.644 61.677 62.300 0.036 0.000 0.915 54 V CB 1.275 33.222 31.823 0.207 0.000 0.988 54 V HN 0.570 nan 8.190 nan 0.000 0.466 55 V N 4.391 124.269 119.914 -0.060 0.000 2.409 55 V HA 0.366 4.489 4.120 0.006 0.000 0.291 55 V C -0.185 175.856 176.094 -0.087 0.000 1.020 55 V CA -0.409 61.857 62.300 -0.056 0.000 0.848 55 V CB 1.629 33.371 31.823 -0.135 0.000 0.990 55 V HN 0.988 nan 8.190 nan 0.000 0.430 56 C N 4.921 124.184 119.300 -0.062 0.000 2.298 56 C HA 0.897 5.361 4.460 0.006 0.000 0.323 56 C C 0.615 175.586 174.990 -0.032 0.000 1.284 56 C CA -0.648 58.329 59.018 -0.068 0.000 1.577 56 C CB 0.196 27.926 27.740 -0.016 0.000 2.249 56 C HN 0.991 nan 8.230 nan 0.000 0.497 57 A N 2.658 125.506 122.820 0.047 0.000 2.380 57 A HA 0.764 5.088 4.320 0.006 0.000 0.315 57 A C -1.045 176.678 177.584 0.231 0.000 1.101 57 A CA -0.400 51.686 52.037 0.081 0.000 0.771 57 A CB 0.785 19.804 19.000 0.032 0.000 1.287 57 A HN 0.769 nan 8.150 nan 0.000 0.436 58 D N 1.396 121.926 120.400 0.215 0.000 2.225 58 D HA 0.430 5.074 4.640 0.006 0.000 0.248 58 D C 0.081 176.594 176.300 0.354 0.000 1.096 58 D CA 0.233 54.444 54.000 0.352 0.000 0.863 58 D CB 1.211 42.148 40.800 0.227 0.000 1.156 58 D HN 0.428 nan 8.370 nan 0.000 0.450 59 L N 1.866 123.370 121.223 0.469 0.000 2.464 59 L HA 0.205 4.549 4.340 0.006 0.000 0.264 59 L C 1.205 178.314 176.870 0.398 0.000 1.199 59 L CA -0.566 54.434 54.840 0.268 0.000 0.818 59 L CB 0.374 42.461 42.059 0.046 0.000 1.102 59 L HN 0.297 nan 8.230 nan 0.000 0.473 60 R N 0.925 121.603 120.500 0.296 0.000 2.570 60 R HA 0.301 4.645 4.340 0.006 0.000 0.277 60 R C 0.765 177.371 176.300 0.510 0.000 1.039 60 R CA 0.382 56.649 56.100 0.279 0.000 1.065 60 R CB 0.046 30.389 30.300 0.071 0.000 0.964 60 R HN 0.843 nan 8.270 nan 0.000 0.428 61 G N 0.719 109.782 108.800 0.438 0.000 2.195 61 G HA2 -0.289 3.675 3.960 0.006 0.000 0.246 61 G HA3 -0.289 3.675 3.960 0.006 0.000 0.246 61 G C -0.566 174.380 174.900 0.077 0.000 0.984 61 G CA 0.330 45.633 45.100 0.337 0.000 0.633 61 G HN 0.648 nan 8.290 nan 0.000 0.525 62 Y N -0.607 119.850 120.300 0.261 0.000 2.602 62 Y HA 0.533 5.093 4.550 0.017 0.000 0.342 62 Y C 1.441 177.434 175.900 0.155 0.000 1.029 62 Y CA 0.050 58.289 58.100 0.233 0.000 1.080 62 Y CB 1.441 40.126 38.460 0.375 0.000 1.284 62 Y HN 0.950 nan 8.280 nan 0.000 0.485 63 G N 1.088 110.038 108.800 0.250 0.000 2.685 63 G HA2 -0.339 3.625 3.960 0.006 0.000 0.329 63 G HA3 -0.339 3.625 3.960 0.006 0.000 0.329 63 G C 1.136 176.116 174.900 0.134 0.000 1.271 63 G CA 0.556 45.746 45.100 0.151 0.000 1.003 63 G HN 1.386 nan 8.290 nan 0.000 0.549 64 G N -0.088 108.788 108.800 0.127 0.000 3.189 64 G HA2 0.477 4.441 3.960 0.006 0.000 0.225 64 G HA3 0.477 4.441 3.960 0.006 0.000 0.225 64 G C 0.713 175.678 174.900 0.108 0.000 1.159 64 G CA 1.327 46.489 45.100 0.103 0.000 0.763 64 G HN 0.811 nan 8.290 nan 0.000 0.549 65 S N 0.086 115.872 115.700 0.143 0.000 2.669 65 S HA 0.464 4.938 4.470 0.006 0.000 0.270 65 S C 0.709 175.388 174.600 0.132 0.000 1.225 65 S CA -0.477 57.805 58.200 0.137 0.000 0.991 65 S CB 1.201 64.506 63.200 0.175 0.000 0.987 65 S HN 0.241 nan 8.310 nan 0.000 0.552 66 S N 1.152 116.916 115.700 0.107 0.000 2.568 66 S HA 0.113 4.587 4.470 0.006 0.000 0.282 66 S C -0.082 174.603 174.600 0.143 0.000 1.338 66 S CA 0.014 58.275 58.200 0.101 0.000 1.045 66 S CB 0.100 63.340 63.200 0.066 0.000 0.873 66 S HN 0.445 nan 8.310 nan 0.000 0.516 67 K N 2.564 123.059 120.400 0.158 0.000 2.762 67 K HA 0.278 4.602 4.320 0.006 0.000 0.180 67 K C -2.500 174.254 176.600 0.256 0.000 1.067 67 K CA -1.290 55.140 56.287 0.238 0.000 0.973 67 K CB 0.864 33.481 32.500 0.194 0.000 1.290 67 K HN 0.421 nan 8.250 nan 0.000 0.604 68 P HA 0.047 nan 4.420 nan 0.000 0.272 68 P C 0.024 177.539 177.300 0.359 0.000 1.240 68 P CA -0.461 62.759 63.100 0.200 0.000 0.791 68 P CB 0.828 32.570 31.700 0.070 0.000 0.978 69 V N 1.124 121.204 119.914 0.278 0.000 2.655 69 V HA 0.221 4.345 4.120 0.006 0.000 0.300 69 V C 1.480 177.828 176.094 0.423 0.000 1.044 69 V CA 0.274 62.788 62.300 0.357 0.000 1.095 69 V CB 0.206 32.118 31.823 0.148 0.000 0.952 69 V HN 0.817 nan 8.190 nan 0.000 0.485 70 G N 3.274 112.425 108.800 0.585 0.000 2.406 70 G HA2 0.485 4.448 3.960 0.006 0.000 0.251 70 G HA3 0.485 4.448 3.960 0.006 0.000 0.251 70 G C 0.237 175.286 174.900 0.247 0.000 1.271 70 G CA 0.185 45.516 45.100 0.386 0.000 0.859 70 G HN 1.173 nan 8.290 nan 0.000 0.540 71 A N 3.660 126.585 122.820 0.175 0.000 2.346 71 A HA 0.558 4.882 4.320 0.006 0.000 0.252 71 A C -0.821 176.746 177.584 -0.029 0.000 1.089 71 A CA -1.013 51.059 52.037 0.059 0.000 0.797 71 A CB 0.582 19.596 19.000 0.023 0.000 1.047 71 A HN 0.470 nan 8.150 nan 0.000 0.494 72 P HA -0.128 nan 4.420 nan 0.000 0.219 72 P C 0.316 177.346 177.300 -0.449 0.000 1.146 72 P CA 1.700 64.696 63.100 -0.173 0.000 0.808 72 P CB 0.090 31.733 31.700 -0.095 0.000 0.779 73 D N -3.287 116.884 120.400 -0.382 0.000 2.340 73 D HA -0.076 4.567 4.640 0.006 0.000 0.217 73 D C 0.320 176.351 176.300 -0.449 0.000 1.081 73 D CA -0.142 53.589 54.000 -0.448 0.000 0.842 73 D CB -1.035 39.661 40.800 -0.173 0.000 0.934 73 D HN 0.233 nan 8.370 nan 0.000 0.511 74 H N -1.049 118.032 119.070 0.017 0.000 3.179 74 H HA -0.203 4.355 4.556 0.004 0.000 0.250 74 H C 1.455 176.803 175.328 0.033 0.000 1.142 74 H CA 0.747 56.813 56.048 0.030 0.000 1.165 74 H CB -2.027 27.722 29.762 -0.022 0.000 1.253 74 H HN 0.438 nan 8.280 nan 0.000 0.325 75 A N 1.434 124.289 122.820 0.058 0.000 2.015 75 A HA -0.190 4.134 4.320 0.006 0.000 0.219 75 A C 2.167 179.758 177.584 0.012 0.000 1.163 75 A CA 1.441 53.496 52.037 0.030 0.000 0.646 75 A CB -0.304 18.697 19.000 0.002 0.000 0.806 75 A HN 0.643 nan 8.150 nan 0.000 0.448 76 N N -1.791 116.915 118.700 0.011 0.000 2.521 76 N HA -0.064 4.680 4.740 0.006 0.000 0.188 76 N C 0.106 175.443 175.510 -0.288 0.000 1.146 76 N CA 0.629 53.615 53.050 -0.106 0.000 0.893 76 N CB -0.524 37.894 38.487 -0.115 0.000 0.975 76 N HN 0.579 nan 8.380 nan 0.000 0.451 77 Y N 0.313 120.591 120.300 -0.037 0.000 2.707 77 Y HA 0.234 4.789 4.550 0.008 0.000 0.249 77 Y C 0.811 176.587 175.900 -0.206 0.000 1.166 77 Y CA -0.762 57.283 58.100 -0.092 0.000 1.184 77 Y CB 0.285 38.681 38.460 -0.105 0.000 1.240 77 Y HN 0.068 nan 8.280 nan 0.000 0.547 78 S N -1.171 114.487 115.700 -0.070 0.000 2.608 78 S HA 0.053 4.526 4.470 0.006 0.000 0.261 78 S C 0.806 175.294 174.600 -0.188 0.000 1.314 78 S CA -0.392 57.707 58.200 -0.167 0.000 0.992 78 S CB 0.390 63.562 63.200 -0.045 0.000 0.935 78 S HN 0.200 nan 8.310 nan 0.000 0.564 79 F N 0.442 120.411 119.950 0.033 0.000 2.407 79 F HA 0.142 4.674 4.527 0.007 0.000 0.299 79 F C 2.608 178.426 175.800 0.031 0.000 1.097 79 F CA 0.884 58.900 58.000 0.027 0.000 1.422 79 F CB -0.636 38.373 39.000 0.014 0.000 1.067 79 F HN 0.669 nan 8.300 nan 0.000 0.539 80 R N 0.722 121.313 120.500 0.153 0.000 2.073 80 R HA -0.122 4.222 4.340 0.006 0.000 0.234 80 R C 2.310 178.664 176.300 0.091 0.000 1.134 80 R CA 1.491 57.657 56.100 0.110 0.000 0.952 80 R CB -0.472 29.869 30.300 0.068 0.000 0.850 80 R HN 0.174 nan 8.270 nan 0.000 0.433 81 A N 0.805 123.652 122.820 0.045 0.000 1.898 81 A HA -0.108 4.215 4.320 0.006 0.000 0.216 81 A C 2.215 179.816 177.584 0.028 0.000 1.181 81 A CA 1.494 53.538 52.037 0.012 0.000 0.620 81 A CB -0.399 18.570 19.000 -0.052 0.000 0.819 81 A HN 0.397 nan 8.150 nan 0.000 0.442 82 M N -0.458 119.176 119.600 0.056 0.000 2.175 82 M HA -0.104 4.380 4.480 0.006 0.000 0.264 82 M C 2.456 178.827 176.300 0.118 0.000 1.063 82 M CA 1.375 56.734 55.300 0.098 0.000 1.119 82 M CB -0.332 32.370 32.600 0.170 0.000 1.377 82 M HN 0.464 nan 8.290 nan 0.000 0.415 83 A N -0.706 122.202 122.820 0.147 0.000 1.897 83 A HA -0.139 4.184 4.320 0.006 0.000 0.215 83 A C 2.244 179.903 177.584 0.126 0.000 1.181 83 A CA 1.953 54.080 52.037 0.149 0.000 0.620 83 A CB -0.883 18.221 19.000 0.175 0.000 0.821 83 A HN 0.438 nan 8.150 nan 0.000 0.443 84 S N 0.140 115.907 115.700 0.112 0.000 2.359 84 S HA -0.229 4.245 4.470 0.006 0.000 0.224 84 S C 1.670 176.295 174.600 0.042 0.000 1.035 84 S CA 1.900 60.146 58.200 0.077 0.000 1.018 84 S CB -0.600 62.644 63.200 0.073 0.000 0.876 84 S HN 0.584 nan 8.310 nan 0.000 0.448 85 D N 0.925 121.349 120.400 0.040 0.000 2.116 85 D HA -0.114 4.530 4.640 0.006 0.000 0.193 85 D C 2.283 178.595 176.300 0.020 0.000 0.998 85 D CA 1.178 55.194 54.000 0.026 0.000 0.836 85 D CB -0.468 40.351 40.800 0.032 0.000 0.951 85 D HN 0.499 nan 8.370 nan 0.000 0.449 86 Q N 0.193 120.012 119.800 0.032 0.000 2.123 86 Q HA -0.067 4.277 4.340 0.006 0.000 0.199 86 Q C 2.246 178.223 176.000 -0.039 0.000 0.966 86 Q CA 0.584 56.384 55.803 -0.006 0.000 0.845 86 Q CB -0.268 28.477 28.738 0.013 0.000 0.907 86 Q HN 0.374 nan 8.270 nan 0.000 0.439 87 R N 1.023 121.553 120.500 0.051 0.000 2.081 87 R HA -0.171 4.173 4.340 0.006 0.000 0.235 87 R C 1.975 178.295 176.300 0.033 0.000 1.131 87 R CA 1.557 57.728 56.100 0.118 0.000 0.960 87 R CB 0.043 30.414 30.300 0.118 0.000 0.856 87 R HN 0.046 nan 8.270 nan 0.000 0.436 88 E N 0.662 120.861 120.200 -0.001 0.000 2.150 88 E HA -0.170 4.184 4.350 0.006 0.000 0.193 88 E C 1.818 178.410 176.600 -0.013 0.000 0.985 88 E CA 0.935 57.329 56.400 -0.009 0.000 0.814 88 E CB -0.279 29.414 29.700 -0.012 0.000 0.752 88 E HN 0.355 nan 8.360 nan 0.000 0.466 89 L N -0.152 121.056 121.223 -0.026 0.000 1.989 89 L HA -0.167 4.176 4.340 0.006 0.000 0.211 89 L C 2.077 178.930 176.870 -0.029 0.000 1.071 89 L CA 1.901 56.724 54.840 -0.028 0.000 0.749 89 L CB -0.520 41.516 42.059 -0.039 0.000 0.890 89 L HN 0.175 nan 8.230 nan 0.000 0.431 90 M N -0.478 119.066 119.600 -0.093 0.000 2.080 90 M HA -0.202 4.282 4.480 0.006 0.000 0.260 90 M C 2.455 178.809 176.300 0.090 0.000 1.068 90 M CA 1.696 56.967 55.300 -0.050 0.000 1.109 90 M CB -1.504 30.768 32.600 -0.548 0.000 1.342 90 M HN 0.395 nan 8.290 nan 0.000 0.405 91 R N -0.192 120.342 120.500 0.056 0.000 2.096 91 R HA -0.125 4.219 4.340 0.006 0.000 0.235 91 R C 1.775 178.054 176.300 -0.035 0.000 1.127 91 R CA 1.900 58.022 56.100 0.037 0.000 0.968 91 R CB -0.270 30.048 30.300 0.031 0.000 0.861 91 R HN 0.310 nan 8.270 nan 0.000 0.440 92 T N 1.401 115.935 114.554 -0.034 0.000 2.867 92 T HA -0.012 4.342 4.350 0.006 0.000 0.268 92 T C 1.598 176.239 174.700 -0.099 0.000 1.057 92 T CA 0.906 62.974 62.100 -0.054 0.000 1.136 92 T CB 0.008 68.858 68.868 -0.030 0.000 0.874 92 T HN 0.219 nan 8.240 nan 0.000 0.466 93 L N 0.274 121.437 121.223 -0.101 0.000 2.599 93 L HA 0.259 4.602 4.340 0.006 0.000 0.230 93 L C 1.803 178.281 176.870 -0.654 0.000 1.141 93 L CA 0.375 55.103 54.840 -0.186 0.000 0.877 93 L CB -0.266 41.868 42.059 0.126 0.000 1.009 93 L HN 0.473 nan 8.230 nan 0.000 0.447 94 G N -0.322 108.153 108.800 -0.541 0.000 2.138 94 G HA2 -0.249 3.714 3.960 0.006 0.000 0.193 94 G HA3 -0.249 3.714 3.960 0.006 0.000 0.193 94 G C -0.173 174.334 174.900 -0.656 0.000 0.998 94 G CA -0.628 44.093 45.100 -0.631 0.000 0.668 94 G HN 0.166 nan 8.290 nan 0.000 0.516 95 F N 0.849 120.819 119.950 0.033 0.000 2.445 95 F HA 0.545 5.075 4.527 0.005 0.000 0.348 95 F C 1.062 176.959 175.800 0.160 0.000 1.125 95 F CA -1.207 56.848 58.000 0.092 0.000 0.983 95 F CB 1.488 40.549 39.000 0.101 0.000 1.198 95 F HN 0.020 nan 8.300 nan 0.000 0.436 96 E N 2.023 122.372 120.200 0.248 0.000 2.216 96 E HA 0.066 4.419 4.350 0.006 0.000 0.192 96 E C 0.329 177.035 176.600 0.176 0.000 0.988 96 E CA 0.743 57.251 56.400 0.179 0.000 0.834 96 E CB 0.451 30.198 29.700 0.079 0.000 0.772 96 E HN 0.560 nan 8.360 nan 0.000 0.479 97 R N -0.432 120.179 120.500 0.185 0.000 2.771 97 R HA 0.473 4.817 4.340 0.006 0.000 0.274 97 R C -1.147 175.182 176.300 0.048 0.000 0.987 97 R CA -0.644 55.410 56.100 -0.078 0.000 0.908 97 R CB 1.672 31.894 30.300 -0.131 0.000 1.213 97 R HN -0.116 nan 8.270 nan 0.000 0.468 98 F N -2.367 117.513 119.950 -0.117 0.000 2.744 98 F HA 0.405 4.936 4.527 0.007 0.000 0.311 98 F C -0.917 174.724 175.800 -0.265 0.000 1.144 98 F CA -1.329 56.566 58.000 -0.175 0.000 0.938 98 F CB 0.859 39.798 39.000 -0.101 0.000 1.292 98 F HN 0.268 nan 8.300 nan 0.000 0.444 99 H N 1.827 120.987 119.070 0.149 0.000 2.551 99 H HA 0.628 5.188 4.556 0.006 0.000 0.358 99 H C -0.910 174.503 175.328 0.142 0.000 1.151 99 H CA -0.372 55.709 56.048 0.054 0.000 1.374 99 H CB 2.334 32.075 29.762 -0.034 0.000 1.473 99 H HN 0.728 nan 8.280 nan 0.000 0.574 100 L N 2.524 123.868 121.223 0.202 0.000 2.410 100 L HA 0.378 4.721 4.340 0.006 0.000 0.270 100 L C -1.333 175.581 176.870 0.074 0.000 0.983 100 L CA -0.770 54.164 54.840 0.156 0.000 0.822 100 L CB 1.630 43.805 42.059 0.193 0.000 1.285 100 L HN 0.271 nan 8.230 nan 0.000 0.409 101 V N 3.605 123.511 119.914 -0.013 0.000 2.531 101 V HA 0.788 4.912 4.120 0.006 0.000 0.301 101 V C 0.152 176.238 176.094 -0.013 0.000 1.034 101 V CA -0.376 61.905 62.300 -0.032 0.000 0.865 101 V CB 1.682 33.426 31.823 -0.132 0.000 0.995 101 V HN 0.869 nan 8.190 nan 0.000 0.424 102 G N 2.185 111.029 108.800 0.074 0.000 2.687 102 G HA2 0.508 4.471 3.960 0.006 0.000 0.301 102 G HA3 0.508 4.471 3.960 0.006 0.000 0.301 102 G C -1.409 173.610 174.900 0.198 0.000 1.416 102 G CA -0.431 44.754 45.100 0.141 0.000 1.005 102 G HN 0.754 nan 8.290 nan 0.000 0.509 103 H N 2.829 122.008 119.070 0.183 0.000 2.458 103 H HA 0.306 4.865 4.556 0.005 0.000 0.330 103 H C 0.486 175.822 175.328 0.012 0.000 1.111 103 H CA 0.445 56.510 56.048 0.027 0.000 1.245 103 H CB 1.509 31.215 29.762 -0.094 0.000 1.456 103 H HN 0.816 nan 8.280 nan 0.000 0.488 104 D N 2.480 122.543 120.400 -0.562 0.000 3.685 104 D HA -0.298 4.345 4.640 0.006 0.000 0.152 104 D C 1.299 177.544 176.300 -0.090 0.000 0.966 104 D CA 1.288 55.108 54.000 -0.301 0.000 1.085 104 D CB -0.115 40.428 40.800 -0.429 0.000 0.521 104 D HN 0.662 nan 8.370 nan 0.000 0.543 105 R N 0.524 121.013 120.500 -0.018 0.000 2.117 105 R HA -0.080 4.264 4.340 0.006 0.000 0.243 105 R C 2.360 178.597 176.300 -0.105 0.000 1.143 105 R CA 1.940 58.026 56.100 -0.023 0.000 0.968 105 R CB -1.466 28.856 30.300 0.036 0.000 0.863 105 R HN 0.562 nan 8.270 nan 0.000 0.444 106 G N 0.244 108.975 108.800 -0.115 0.000 2.432 106 G HA2 -0.172 3.791 3.960 0.006 0.000 0.219 106 G HA3 -0.172 3.791 3.960 0.006 0.000 0.219 106 G C 1.610 176.487 174.900 -0.039 0.000 1.135 106 G CA 0.835 45.890 45.100 -0.076 0.000 0.767 106 G HN 0.480 nan 8.290 nan 0.000 0.550 107 G N 0.493 109.267 108.800 -0.043 0.000 2.403 107 G HA2 -0.116 3.848 3.960 0.006 0.000 0.216 107 G HA3 -0.116 3.848 3.960 0.006 0.000 0.216 107 G C 1.927 176.784 174.900 -0.071 0.000 1.154 107 G CA 0.547 45.630 45.100 -0.029 0.000 0.784 107 G HN 0.433 nan 8.290 nan 0.000 0.538 108 R N -0.122 120.232 120.500 -0.242 0.000 2.075 108 R HA -0.024 4.319 4.340 0.006 0.000 0.232 108 R C 2.779 178.719 176.300 -0.599 0.000 1.126 108 R CA 1.602 57.362 56.100 -0.567 0.000 0.963 108 R CB -0.676 28.839 30.300 -1.308 0.000 0.858 108 R HN 0.247 nan 8.270 nan 0.000 0.435 109 T N 0.083 114.398 114.554 -0.397 0.000 2.746 109 T HA -0.112 4.242 4.350 0.006 0.000 0.267 109 T C 1.935 176.653 174.700 0.031 0.000 1.039 109 T CA 1.519 63.606 62.100 -0.021 0.000 1.142 109 T CB -0.482 68.446 68.868 0.099 0.000 0.866 109 T HN 0.536 nan 8.240 nan 0.000 0.444 110 G N 0.132 108.947 108.800 0.027 0.000 2.422 110 G HA2 -0.256 3.707 3.960 0.006 0.000 0.218 110 G HA3 -0.256 3.707 3.960 0.006 0.000 0.218 110 G C 1.268 176.241 174.900 0.122 0.000 1.146 110 G CA 0.946 46.093 45.100 0.079 0.000 0.769 110 G HN 0.666 nan 8.290 nan 0.000 0.547 111 H N 0.122 119.186 119.070 -0.010 0.000 2.326 111 H HA -0.068 4.491 4.556 0.006 0.000 0.301 111 H C 2.773 178.125 175.328 0.040 0.000 1.081 111 H CA 1.292 57.361 56.048 0.034 0.000 1.334 111 H CB 0.224 30.046 29.762 0.100 0.000 1.385 111 H HN 0.242 nan 8.280 nan 0.000 0.504 112 R N 1.084 121.565 120.500 -0.032 0.000 2.081 112 R HA -0.120 4.224 4.340 0.006 0.000 0.235 112 R C 2.533 178.855 176.300 0.036 0.000 1.131 112 R CA 1.788 57.856 56.100 -0.052 0.000 0.960 112 R CB -0.885 29.444 30.300 0.048 0.000 0.856 112 R HN 0.468 nan 8.270 nan 0.000 0.436 113 M N -0.535 119.123 119.600 0.097 0.000 2.108 113 M HA -0.126 4.358 4.480 0.006 0.000 0.261 113 M C 1.886 178.250 176.300 0.107 0.000 1.066 113 M CA 2.145 57.531 55.300 0.144 0.000 1.107 113 M CB -0.183 32.523 32.600 0.177 0.000 1.356 113 M HN 0.290 nan 8.290 nan 0.000 0.406 114 A N 0.277 123.148 122.820 0.085 0.000 1.930 114 A HA -0.109 4.214 4.320 0.006 0.000 0.217 114 A C 1.955 179.560 177.584 0.035 0.000 1.175 114 A CA 1.255 53.327 52.037 0.058 0.000 0.627 114 A CB -0.793 18.256 19.000 0.082 0.000 0.815 114 A HN 0.583 nan 8.150 nan 0.000 0.443 115 L N -0.774 120.463 121.223 0.024 0.000 2.109 115 L HA -0.118 4.225 4.340 0.006 0.000 0.207 115 L C 1.884 178.705 176.870 -0.081 0.000 1.086 115 L CA 1.194 56.018 54.840 -0.027 0.000 0.760 115 L CB -0.466 41.552 42.059 -0.068 0.000 0.910 115 L HN 0.258 nan 8.230 nan 0.000 0.437 116 D N -1.194 119.145 120.400 -0.101 0.000 2.162 116 D HA -0.077 4.567 4.640 0.006 0.000 0.203 116 D C 0.494 176.465 176.300 -0.547 0.000 0.967 116 D CA 1.311 55.139 54.000 -0.287 0.000 0.840 116 D CB 0.039 40.690 40.800 -0.248 0.000 0.972 116 D HN 0.388 nan 8.370 nan 0.000 0.482 117 H N -0.798 118.273 119.070 0.002 0.000 2.439 117 H HA 0.173 4.733 4.556 0.006 0.000 0.228 117 H C -1.695 173.608 175.328 -0.042 0.000 1.423 117 H CA -1.156 54.885 56.048 -0.011 0.000 1.386 117 H CB 1.506 31.273 29.762 0.008 0.000 1.641 117 H HN -0.036 nan 8.280 nan 0.000 0.508 118 P HA -0.215 nan 4.420 nan 0.000 0.216 118 P C 0.689 177.964 177.300 -0.042 0.000 1.150 118 P CA 1.278 64.368 63.100 -0.017 0.000 0.843 118 P CB 0.600 32.287 31.700 -0.022 0.000 0.787 119 D N -0.747 119.639 120.400 -0.024 0.000 2.310 119 D HA -0.050 4.594 4.640 0.006 0.000 0.212 119 D C 1.880 178.113 176.300 -0.112 0.000 0.965 119 D CA 0.916 54.885 54.000 -0.052 0.000 0.879 119 D CB -0.379 40.409 40.800 -0.019 0.000 0.921 119 D HN 0.182 nan 8.370 nan 0.000 0.510 120 S N -0.540 115.077 115.700 -0.139 0.000 2.478 120 S HA 0.051 4.524 4.470 0.006 0.000 0.222 120 S C 0.932 175.120 174.600 -0.688 0.000 1.008 120 S CA -0.063 57.940 58.200 -0.328 0.000 0.928 120 S CB 0.847 63.910 63.200 -0.230 0.000 0.781 120 S HN -0.011 nan 8.310 nan 0.000 0.518 121 V N 3.370 123.012 119.914 -0.452 0.000 2.334 121 V HA 0.255 4.379 4.120 0.006 0.000 0.267 121 V C 0.910 176.819 176.094 -0.308 0.000 1.040 121 V CA -0.140 61.889 62.300 -0.452 0.000 0.866 121 V CB 0.819 32.513 31.823 -0.215 0.000 1.019 121 V HN 0.356 nan 8.190 nan 0.000 0.468 122 L N 3.307 124.292 121.223 -0.396 0.000 2.093 122 L HA 0.030 4.373 4.340 0.006 0.000 0.208 122 L C 1.013 177.802 176.870 -0.134 0.000 1.085 122 L CA 1.149 55.788 54.840 -0.336 0.000 0.755 122 L CB -0.052 41.582 42.059 -0.709 0.000 0.904 122 L HN 0.842 nan 8.230 nan 0.000 0.435 123 S N -1.269 114.415 115.700 -0.027 0.000 2.565 123 S HA 0.595 5.068 4.470 0.006 0.000 0.269 123 S C -1.282 173.417 174.600 0.164 0.000 1.153 123 S CA -0.921 57.364 58.200 0.142 0.000 0.835 123 S CB 2.325 65.657 63.200 0.221 0.000 1.122 123 S HN -0.022 nan 8.310 nan 0.000 0.462 124 L N 1.394 122.730 121.223 0.189 0.000 2.406 124 L HA 0.906 5.250 4.340 0.006 0.000 0.272 124 L C -0.715 176.135 176.870 -0.034 0.000 0.980 124 L CA -0.363 54.520 54.840 0.072 0.000 0.831 124 L CB 1.453 43.508 42.059 -0.006 0.000 1.253 124 L HN 1.228 nan 8.230 nan 0.000 0.406 125 A N 4.987 127.776 122.820 -0.052 0.000 2.318 125 A HA 0.741 5.064 4.320 0.006 0.000 0.317 125 A C -0.942 176.564 177.584 -0.130 0.000 1.159 125 A CA -0.378 51.544 52.037 -0.192 0.000 0.799 125 A CB 1.282 20.222 19.000 -0.100 0.000 1.194 125 A HN 1.103 nan 8.150 nan 0.000 0.479 126 V N 1.094 120.866 119.914 -0.238 0.000 2.357 126 V HA 0.702 4.826 4.120 0.006 0.000 0.284 126 V C -0.800 175.261 176.094 -0.055 0.000 1.018 126 V CA -0.764 61.422 62.300 -0.190 0.000 0.841 126 V CB 0.649 32.205 31.823 -0.444 0.000 0.991 126 V HN 0.565 nan 8.190 nan 0.000 0.437 127 L N 4.039 125.298 121.223 0.060 0.000 2.272 127 L HA 0.541 4.885 4.340 0.006 0.000 0.289 127 L C 0.494 177.465 176.870 0.170 0.000 1.032 127 L CA 0.325 55.251 54.840 0.143 0.000 0.810 127 L CB 0.457 42.578 42.059 0.103 0.000 1.205 127 L HN 0.946 nan 8.230 nan 0.000 0.422 128 D N 2.854 123.413 120.400 0.266 0.000 2.697 128 D HA -0.222 4.421 4.640 0.006 0.000 0.235 128 D C -0.718 175.775 176.300 0.323 0.000 1.167 128 D CA 1.238 55.435 54.000 0.329 0.000 0.656 128 D CB -0.544 40.481 40.800 0.375 0.000 1.025 128 D HN 0.460 nan 8.370 nan 0.000 0.419 129 I N -2.459 118.284 120.570 0.288 0.000 2.894 129 I HA 0.650 4.824 4.170 0.006 0.000 0.302 129 I C 0.121 176.473 176.117 0.391 0.000 1.188 129 I CA -1.482 59.984 61.300 0.277 0.000 1.014 129 I CB 1.927 40.070 38.000 0.238 0.000 1.242 129 I HN 0.032 nan 8.210 nan 0.000 0.430 130 I N 0.580 121.204 120.570 0.090 0.000 2.982 130 I HA 0.765 4.938 4.170 0.006 0.000 0.312 130 I C -2.611 173.306 176.117 -0.334 0.000 1.041 130 I CA -2.676 58.521 61.300 -0.171 0.000 1.053 130 I CB 1.357 38.998 38.000 -0.598 0.000 1.248 130 I HN 0.297 nan 8.210 nan 0.000 0.471 131 P HA 0.045 nan 4.420 nan 0.000 0.264 131 P C 0.370 177.571 177.300 -0.165 0.000 1.183 131 P CA 0.181 62.998 63.100 -0.472 0.000 0.763 131 P CB 0.497 31.826 31.700 -0.619 0.000 0.807 132 T N 1.357 115.950 114.554 0.066 0.000 2.699 132 T HA -0.254 4.099 4.350 0.006 0.000 0.268 132 T C 1.398 176.281 174.700 0.305 0.000 1.036 132 T CA 1.559 63.807 62.100 0.246 0.000 1.147 132 T CB -0.997 68.098 68.868 0.379 0.000 0.862 132 T HN 0.461 nan 8.240 nan 0.000 0.446 133 Y N 1.791 122.162 120.300 0.118 0.000 2.165 133 Y HA -0.180 4.373 4.550 0.006 0.000 0.286 133 Y C 2.295 178.286 175.900 0.151 0.000 1.155 133 Y CA 0.904 59.066 58.100 0.102 0.000 1.164 133 Y CB -0.497 37.879 38.460 -0.140 0.000 0.978 133 Y HN -0.001 nan 8.280 nan 0.000 0.513 134 V N 0.128 120.049 119.914 0.011 0.000 2.358 134 V HA -0.341 3.783 4.120 0.006 0.000 0.246 134 V C 2.417 178.386 176.094 -0.207 0.000 1.047 134 V CA 1.860 64.083 62.300 -0.129 0.000 1.035 134 V CB -0.656 30.994 31.823 -0.287 0.000 0.658 134 V HN 0.430 nan 8.190 nan 0.000 0.452 135 M N -1.009 118.381 119.600 -0.350 0.000 2.106 135 M HA -0.198 4.285 4.480 0.006 0.000 0.259 135 M C 2.147 178.253 176.300 -0.323 0.000 1.068 135 M CA 2.147 57.123 55.300 -0.540 0.000 1.100 135 M CB -1.067 30.950 32.600 -0.972 0.000 1.351 135 M HN 0.358 nan 8.290 nan 0.000 0.404 136 F N -0.164 119.812 119.950 0.042 0.000 2.274 136 F HA -0.032 4.498 4.527 0.004 0.000 0.288 136 F C 2.509 178.317 175.800 0.012 0.000 1.069 136 F CA 0.991 59.043 58.000 0.086 0.000 1.343 136 F CB -0.768 38.280 39.000 0.081 0.000 1.089 136 F HN 0.108 nan 8.300 nan 0.000 0.517 137 E N 0.834 121.133 120.200 0.165 0.000 2.153 137 E HA -0.161 4.193 4.350 0.006 0.000 0.194 137 E C 0.875 177.512 176.600 0.062 0.000 0.988 137 E CA 1.339 57.757 56.400 0.031 0.000 0.811 137 E CB -0.205 29.329 29.700 -0.276 0.000 0.746 137 E HN 0.412 nan 8.360 nan 0.000 0.466 138 E N -0.232 120.013 120.200 0.075 0.000 2.585 138 E HA 0.124 4.478 4.350 0.006 0.000 0.206 138 E C -0.667 176.017 176.600 0.140 0.000 1.007 138 E CA -0.323 56.148 56.400 0.117 0.000 1.028 138 E CB 1.184 30.981 29.700 0.161 0.000 1.087 138 E HN 0.011 nan 8.360 nan 0.000 0.455 139 V N 2.478 122.465 119.914 0.122 0.000 2.843 139 V HA 0.020 4.144 4.120 0.006 0.000 0.305 139 V C -0.257 175.885 176.094 0.080 0.000 1.065 139 V CA 0.455 62.827 62.300 0.121 0.000 1.116 139 V CB 0.822 32.737 31.823 0.154 0.000 0.968 139 V HN 0.358 nan 8.190 nan 0.000 0.487 140 D N 4.159 124.601 120.400 0.071 0.000 2.744 140 D HA 0.285 4.929 4.640 0.006 0.000 0.304 140 D C 0.763 177.036 176.300 -0.045 0.000 1.179 140 D CA -0.362 53.651 54.000 0.020 0.000 1.024 140 D CB 0.709 41.550 40.800 0.067 0.000 1.453 140 D HN 0.441 nan 8.370 nan 0.000 0.529 141 R N -0.573 119.811 120.500 -0.193 0.000 2.152 141 R HA -0.058 4.285 4.340 0.006 0.000 0.232 141 R C 1.199 177.317 176.300 -0.305 0.000 1.117 141 R CA 1.186 57.101 56.100 -0.309 0.000 0.981 141 R CB -0.778 29.238 30.300 -0.474 0.000 0.870 141 R HN 0.287 nan 8.270 nan 0.000 0.451 142 F N 1.227 121.191 119.950 0.024 0.000 2.187 142 F HA 0.004 4.535 4.527 0.006 0.000 0.295 142 F C 2.484 178.331 175.800 0.078 0.000 1.091 142 F CA 0.585 58.604 58.000 0.032 0.000 1.308 142 F CB -0.573 38.421 39.000 -0.010 0.000 1.030 142 F HN -0.236 nan 8.300 nan 0.000 0.487 143 V N 0.103 120.172 119.914 0.258 0.000 2.358 143 V HA -0.264 3.860 4.120 0.006 0.000 0.246 143 V C 2.591 178.886 176.094 0.336 0.000 1.047 143 V CA 1.750 64.230 62.300 0.299 0.000 1.035 143 V CB -1.376 30.583 31.823 0.225 0.000 0.658 143 V HN 0.343 nan 8.190 nan 0.000 0.452 144 A N 0.040 122.991 122.820 0.218 0.000 1.969 144 A HA -0.232 4.092 4.320 0.006 0.000 0.218 144 A C 2.399 180.165 177.584 0.302 0.000 1.169 144 A CA 1.973 54.149 52.037 0.232 0.000 0.635 144 A CB -0.502 18.481 19.000 -0.028 0.000 0.810 144 A HN 0.514 nan 8.150 nan 0.000 0.445 145 R N -0.501 120.135 120.500 0.226 0.000 2.073 145 R HA 0.028 4.372 4.340 0.006 0.000 0.229 145 R C 2.238 178.749 176.300 0.353 0.000 1.120 145 R CA 1.291 57.544 56.100 0.256 0.000 0.967 145 R CB -0.367 30.021 30.300 0.147 0.000 0.862 145 R HN 0.388 nan 8.270 nan 0.000 0.436 146 A N -0.087 122.882 122.820 0.249 0.000 1.930 146 A HA -0.113 4.210 4.320 0.006 0.000 0.217 146 A C 0.669 178.180 177.584 -0.122 0.000 1.175 146 A CA 0.907 52.980 52.037 0.059 0.000 0.627 146 A CB -0.264 18.657 19.000 -0.131 0.000 0.815 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 Y N 0.124 120.556 120.300 0.220 0.000 2.833 147 Y HA 0.105 4.657 4.550 0.005 0.000 0.339 147 Y C 1.366 177.364 175.900 0.163 0.000 1.032 147 Y CA -1.315 56.816 58.100 0.052 0.000 1.450 147 Y CB -0.409 37.789 38.460 -0.437 0.000 1.296 147 Y HN 0.648 nan 8.280 nan 0.000 0.535 148 W N 0.506 122.097 121.300 0.484 0.000 2.331 148 W HA -0.268 4.392 4.660 -0.000 0.000 0.291 148 W C 1.459 178.300 176.519 0.537 0.000 1.214 148 W CA 2.004 59.641 57.345 0.487 0.000 1.228 148 W CB -1.076 28.588 29.460 0.341 0.000 1.135 148 W HN 0.466 nan 8.180 nan 0.000 0.537 149 H N -1.943 116.547 119.070 -0.967 0.000 2.521 149 H HA -0.137 4.422 4.556 0.004 0.000 0.286 149 H C 1.474 176.653 175.328 -0.249 0.000 1.034 149 H CA 0.953 56.496 56.048 -0.842 0.000 1.278 149 H CB -1.593 27.410 29.762 -1.266 0.000 1.386 149 H HN 0.142 nan 8.280 nan 0.000 0.567 150 W N 0.893 121.756 121.300 -0.729 0.000 2.465 150 W HA -0.030 4.635 4.660 0.009 0.000 0.268 150 W C 1.241 177.417 176.519 -0.572 0.000 1.242 150 W CA 0.781 57.775 57.345 -0.586 0.000 1.248 150 W CB -0.407 28.618 29.460 -0.724 0.000 1.118 150 W HN 0.210 nan 8.180 nan 0.000 0.587 151 Y N -3.104 117.367 120.300 0.284 0.000 2.559 151 Y HA 0.044 4.597 4.550 0.006 0.000 0.279 151 Y C 2.034 178.085 175.900 0.252 0.000 1.117 151 Y CA 0.173 58.438 58.100 0.274 0.000 1.263 151 Y CB -1.396 37.245 38.460 0.302 0.000 1.230 151 Y HN -0.151 nan 8.280 nan 0.000 0.528 152 F N 0.959 121.099 119.950 0.317 0.000 2.102 152 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 152 F C 1.546 177.429 175.800 0.137 0.000 1.105 152 F CA 1.663 59.852 58.000 0.313 0.000 1.239 152 F CB -0.563 38.758 39.000 0.535 0.000 0.991 152 F HN -0.077 nan 8.300 nan 0.000 0.474 153 L N 0.054 121.195 121.223 -0.138 0.000 2.456 153 L HA -0.135 4.209 4.340 0.006 0.000 0.224 153 L C 2.047 178.746 176.870 -0.285 0.000 1.148 153 L CA 0.769 55.393 54.840 -0.360 0.000 0.825 153 L CB -0.704 41.062 42.059 -0.489 0.000 0.937 153 L HN 0.271 nan 8.230 nan 0.000 0.450 154 Q N -0.647 119.046 119.800 -0.178 0.000 2.451 154 Q HA -0.005 4.338 4.340 0.006 0.000 0.206 154 Q C 0.305 176.226 176.000 -0.133 0.000 0.947 154 Q CA 0.046 55.754 55.803 -0.158 0.000 0.937 154 Q CB 0.268 28.957 28.738 -0.082 0.000 1.025 154 Q HN 0.436 nan 8.270 nan 0.000 0.511 155 Q N 1.217 120.935 119.800 -0.136 0.000 2.395 155 Q HA 0.126 4.469 4.340 0.006 0.000 0.271 155 Q C -2.229 173.732 176.000 -0.064 0.000 1.026 155 Q CA -1.666 54.093 55.803 -0.073 0.000 0.900 155 Q CB -0.417 28.304 28.738 -0.028 0.000 1.266 155 Q HN 0.033 nan 8.270 nan 0.000 0.430 156 P HA -0.006 nan 4.420 nan 0.000 0.265 156 P C -0.864 176.458 177.300 0.036 0.000 1.193 156 P CA 0.201 63.310 63.100 0.014 0.000 0.765 156 P CB 0.451 32.160 31.700 0.016 0.000 0.823 157 A N 5.568 128.420 122.820 0.054 0.000 2.466 157 A HA 0.261 4.584 4.320 0.006 0.000 0.238 157 A C -1.230 176.388 177.584 0.058 0.000 1.074 157 A CA -0.513 51.565 52.037 0.068 0.000 0.774 157 A CB -0.886 18.192 19.000 0.130 0.000 1.015 157 A HN 0.513 nan 8.150 nan 0.000 0.498 158 P HA 0.088 nan 4.420 nan 0.000 0.254 158 P C 0.310 177.639 177.300 0.048 0.000 1.620 158 P CA 0.063 63.184 63.100 0.035 0.000 1.050 158 P CB -0.019 31.684 31.700 0.006 0.000 1.539 159 Y N 3.194 123.457 120.300 -0.061 0.000 2.089 159 Y HA -0.087 4.471 4.550 0.013 0.000 0.282 159 Y C -0.760 175.074 175.900 -0.110 0.000 1.139 159 Y CA 2.011 60.070 58.100 -0.068 0.000 1.123 159 Y CB -1.751 36.671 38.460 -0.063 0.000 0.980 159 Y HN 0.045 nan 8.280 nan 0.000 0.493 160 P HA -0.134 nan 4.420 nan 0.000 0.216 160 P C 1.106 178.219 177.300 -0.311 0.000 1.150 160 P CA 2.229 65.018 63.100 -0.520 0.000 0.837 160 P CB 0.030 31.341 31.700 -0.649 0.000 0.786 161 E N -0.130 119.959 120.200 -0.186 0.000 2.085 161 E HA -0.185 4.168 4.350 0.006 0.000 0.194 161 E C 1.842 178.366 176.600 -0.127 0.000 0.994 161 E CA 1.422 57.755 56.400 -0.112 0.000 0.801 161 E CB -0.530 29.157 29.700 -0.021 0.000 0.743 161 E HN 0.278 nan 8.360 nan 0.000 0.453 162 K N -0.244 120.074 120.400 -0.137 0.000 2.116 162 K HA -0.010 4.314 4.320 0.006 0.000 0.203 162 K C 2.077 178.579 176.600 -0.164 0.000 1.052 162 K CA 0.781 56.997 56.287 -0.118 0.000 0.952 162 K CB 0.005 32.459 32.500 -0.078 0.000 0.729 162 K HN -0.045 nan 8.250 nan 0.000 0.446 163 V N 1.784 121.541 119.914 -0.262 0.000 2.295 163 V HA -0.251 3.872 4.120 0.006 0.000 0.246 163 V C 2.139 178.093 176.094 -0.233 0.000 1.049 163 V CA 1.695 63.853 62.300 -0.238 0.000 1.024 163 V CB -0.343 31.331 31.823 -0.248 0.000 0.648 163 V HN 0.260 nan 8.190 nan 0.000 0.447 164 I N 0.677 121.034 120.570 -0.354 0.000 2.226 164 I HA -0.158 4.016 4.170 0.006 0.000 0.245 164 I C 2.562 178.539 176.117 -0.233 0.000 1.100 164 I CA 1.709 62.703 61.300 -0.510 0.000 1.374 164 I CB -0.905 36.663 38.000 -0.720 0.000 1.057 164 I HN 0.414 nan 8.210 nan 0.000 0.413 165 G N 0.377 109.092 108.800 -0.142 0.000 2.470 165 G HA2 -0.195 3.769 3.960 0.006 0.000 0.220 165 G HA3 -0.195 3.769 3.960 0.006 0.000 0.220 165 G C 1.794 176.677 174.900 -0.028 0.000 1.121 165 G CA 0.733 45.804 45.100 -0.048 0.000 0.766 165 G HN 0.497 nan 8.290 nan 0.000 0.553 166 A N -0.502 122.287 122.820 -0.051 0.000 2.015 166 A HA 0.137 4.460 4.320 0.006 0.000 0.219 166 A C 1.146 178.727 177.584 -0.005 0.000 1.163 166 A CA 1.578 53.599 52.037 -0.026 0.000 0.646 166 A CB 0.108 19.086 19.000 -0.037 0.000 0.806 166 A HN 0.280 nan 8.150 nan 0.000 0.448 167 D N -2.586 117.809 120.400 -0.007 0.000 2.881 167 D HA 0.118 4.762 4.640 0.006 0.000 0.238 167 D C -2.321 173.995 176.300 0.027 0.000 1.368 167 D CA -0.777 53.239 54.000 0.026 0.000 0.871 167 D CB 0.814 41.627 40.800 0.022 0.000 1.516 167 D HN 0.036 nan 8.370 nan 0.000 0.544 168 P HA -0.075 nan 4.420 nan 0.000 0.218 168 P C 0.803 178.136 177.300 0.056 0.000 1.149 168 P CA 0.783 63.911 63.100 0.047 0.000 0.817 168 P CB 0.765 32.605 31.700 0.234 0.000 0.785 169 D N -0.456 120.086 120.400 0.236 0.000 2.117 169 D HA -0.102 4.542 4.640 0.006 0.000 0.197 169 D C 2.042 178.381 176.300 0.066 0.000 0.987 169 D CA 1.455 55.645 54.000 0.318 0.000 0.829 169 D CB -1.033 39.959 40.800 0.320 0.000 0.961 169 D HN 0.128 nan 8.370 nan 0.000 0.460 170 T N 0.241 114.817 114.554 0.037 0.000 2.708 170 T HA -0.146 4.207 4.350 0.006 0.000 0.266 170 T C 1.699 176.332 174.700 -0.112 0.000 1.037 170 T CA 0.714 62.807 62.100 -0.012 0.000 1.146 170 T CB -0.481 68.396 68.868 0.015 0.000 0.865 170 T HN 0.117 nan 8.240 nan 0.000 0.435 171 F N 0.770 120.554 119.950 -0.276 0.000 2.069 171 F HA -0.131 4.409 4.527 0.022 0.000 0.298 171 F C 1.945 177.448 175.800 -0.495 0.000 1.113 171 F CA 1.284 59.053 58.000 -0.385 0.000 1.214 171 F CB -0.444 38.226 39.000 -0.550 0.000 0.978 171 F HN 0.230 nan 8.300 nan 0.000 0.474 172 Y N 0.026 119.981 120.300 -0.576 0.000 2.395 172 Y HA -0.092 4.454 4.550 -0.006 0.000 0.293 172 Y C 2.369 177.673 175.900 -0.994 0.000 1.123 172 Y CA 1.011 58.483 58.100 -1.048 0.000 1.227 172 Y CB -0.411 36.767 38.460 -2.137 0.000 1.012 172 Y HN 0.124 nan 8.280 nan 0.000 0.552 173 E N -0.173 119.640 120.200 -0.646 0.000 2.150 173 E HA -0.155 4.199 4.350 0.006 0.000 0.193 173 E C 2.459 178.668 176.600 -0.652 0.000 0.985 173 E CA 0.823 56.748 56.400 -0.792 0.000 0.814 173 E CB -0.318 29.062 29.700 -0.533 0.000 0.752 173 E HN 0.564 nan 8.360 nan 0.000 0.466 174 G N 0.407 108.961 108.800 -0.409 0.000 2.432 174 G HA2 -0.261 3.702 3.960 0.006 0.000 0.219 174 G HA3 -0.261 3.702 3.960 0.006 0.000 0.219 174 G C 1.591 176.213 174.900 -0.462 0.000 1.135 174 G CA 0.800 45.721 45.100 -0.298 0.000 0.767 174 G HN 0.314 nan 8.290 nan 0.000 0.550 175 C N -0.619 118.424 119.300 -0.429 0.000 2.464 175 C HA 0.244 4.708 4.460 0.006 0.000 0.278 175 C C 2.517 177.368 174.990 -0.232 0.000 1.375 175 C CA 0.367 59.194 59.018 -0.318 0.000 1.761 175 C CB -0.588 27.003 27.740 -0.250 0.000 1.944 175 C HN 0.434 nan 8.230 nan 0.000 0.509 176 L N -0.771 120.185 121.223 -0.445 0.000 2.200 176 L HA 0.296 4.639 4.340 0.006 0.000 0.200 176 L C 1.925 178.708 176.870 -0.145 0.000 1.072 176 L CA 1.670 56.158 54.840 -0.587 0.000 0.787 176 L CB -0.635 40.911 42.059 -0.854 0.000 0.957 176 L HN 0.291 nan 8.230 nan 0.000 0.459 177 F N -0.015 119.827 119.950 -0.180 0.000 2.456 177 F HA 0.249 4.782 4.527 0.010 0.000 0.298 177 F C 1.722 177.464 175.800 -0.097 0.000 1.104 177 F CA 0.007 57.992 58.000 -0.025 0.000 1.435 177 F CB -0.453 38.531 39.000 -0.026 0.000 1.078 177 F HN 0.307 nan 8.300 nan 0.000 0.546 178 G N 0.531 109.205 108.800 -0.210 0.000 2.692 178 G HA2 -0.341 3.623 3.960 0.006 0.000 0.248 178 G HA3 -0.341 3.623 3.960 0.006 0.000 0.248 178 G C -0.154 174.402 174.900 -0.574 0.000 1.340 178 G CA 0.143 44.841 45.100 -0.670 0.000 0.896 178 G HN 0.515 nan 8.290 nan 0.000 0.570 179 W N 0.627 122.012 121.300 0.142 0.000 3.278 179 W HA 0.460 5.121 4.660 0.003 0.000 0.308 179 W C 1.733 178.306 176.519 0.089 0.000 1.253 179 W CA -0.384 57.019 57.345 0.097 0.000 1.759 179 W CB 0.151 29.649 29.460 0.063 0.000 1.093 179 W HN 0.798 nan 8.180 nan 0.000 0.648 180 G N 0.589 109.519 108.800 0.217 0.000 2.544 180 G HA2 0.304 4.268 3.960 0.006 0.000 0.242 180 G HA3 0.304 4.268 3.960 0.006 0.000 0.242 180 G C 0.964 175.942 174.900 0.131 0.000 1.247 180 G CA 0.014 45.211 45.100 0.160 0.000 0.840 180 G HN 0.168 nan 8.290 nan 0.000 0.578 181 A N 1.080 123.958 122.820 0.097 0.000 2.121 181 A HA 0.172 4.495 4.320 0.006 0.000 0.218 181 A C 2.487 180.093 177.584 0.036 0.000 1.154 181 A CA 2.478 54.555 52.037 0.067 0.000 0.679 181 A CB -0.954 18.077 19.000 0.051 0.000 0.795 181 A HN 0.985 nan 8.150 nan 0.000 0.458 182 T N -1.615 112.961 114.554 0.037 0.000 2.732 182 T HA 0.259 4.613 4.350 0.006 0.000 0.261 182 T C 2.448 177.143 174.700 -0.009 0.000 1.040 182 T CA 2.323 64.428 62.100 0.007 0.000 1.145 182 T CB -0.946 67.931 68.868 0.016 0.000 0.866 182 T HN 1.323 nan 8.240 nan 0.000 0.427 183 G N 1.059 109.885 108.800 0.042 0.000 3.346 183 G HA2 -0.252 3.711 3.960 0.006 0.000 0.366 183 G HA3 -0.252 3.711 3.960 0.006 0.000 0.366 183 G C 1.836 176.711 174.900 -0.042 0.000 1.891 183 G CA 2.491 47.632 45.100 0.067 0.000 2.071 183 G HN 1.558 nan 8.290 nan 0.000 0.902 184 A N 0.131 122.692 122.820 -0.432 0.000 2.132 184 A HA 0.329 4.652 4.320 0.006 0.000 0.213 184 A C 0.948 178.417 177.584 -0.190 0.000 1.154 184 A CA 1.136 52.678 52.037 -0.825 0.000 0.753 184 A CB -0.049 18.113 19.000 -1.397 0.000 0.826 184 A HN 0.543 nan 8.150 nan 0.000 0.469 185 D N -0.662 119.651 120.400 -0.146 0.000 2.423 185 D HA 0.354 4.997 4.640 0.006 0.000 0.238 185 D C 1.317 177.533 176.300 -0.140 0.000 1.142 185 D CA 1.533 55.470 54.000 -0.105 0.000 0.884 185 D CB 0.636 41.380 40.800 -0.094 0.000 1.199 185 D HN 0.418 nan 8.370 nan 0.000 0.438 186 G N 0.675 109.388 108.800 -0.145 0.000 2.336 186 G HA2 -0.277 3.687 3.960 0.006 0.000 0.233 186 G HA3 -0.277 3.687 3.960 0.006 0.000 0.233 186 G C 0.285 175.026 174.900 -0.266 0.000 1.053 186 G CA -0.298 44.655 45.100 -0.245 0.000 0.625 186 G HN 0.417 nan 8.290 nan 0.000 0.511 187 F N 2.482 122.401 119.950 -0.051 0.000 2.518 187 F HA 0.437 4.970 4.527 0.010 0.000 0.359 187 F C 0.988 176.757 175.800 -0.051 0.000 1.118 187 F CA 0.295 58.289 58.000 -0.010 0.000 1.287 187 F CB 0.572 39.614 39.000 0.070 0.000 1.132 187 F HN 0.215 nan 8.300 nan 0.000 0.587 188 D N 4.385 124.845 120.400 0.100 0.000 2.390 188 D HA 0.113 4.757 4.640 0.006 0.000 0.249 188 D C -1.818 174.475 176.300 -0.012 0.000 1.144 188 D CA -1.385 52.617 54.000 0.003 0.000 0.880 188 D CB 1.229 42.006 40.800 -0.040 0.000 1.182 188 D HN 0.136 nan 8.370 nan 0.000 0.451 189 P HA -0.128 nan 4.420 nan 0.000 0.216 189 P C 0.832 178.051 177.300 -0.135 0.000 1.150 189 P CA 0.942 64.002 63.100 -0.067 0.000 0.837 189 P CB 0.196 31.863 31.700 -0.055 0.000 0.786 190 E N -0.473 119.642 120.200 -0.141 0.000 2.072 190 E HA -0.199 4.155 4.350 0.006 0.000 0.191 190 E C 2.102 178.526 176.600 -0.293 0.000 0.985 190 E CA 1.009 57.299 56.400 -0.183 0.000 0.801 190 E CB -0.193 29.422 29.700 -0.140 0.000 0.750 190 E HN 0.276 nan 8.360 nan 0.000 0.452 191 Q N -0.027 119.588 119.800 -0.308 0.000 2.123 191 Q HA -0.139 4.205 4.340 0.006 0.000 0.199 191 Q C 2.286 177.673 176.000 -1.022 0.000 0.966 191 Q CA 0.911 56.393 55.803 -0.536 0.000 0.845 191 Q CB -0.074 28.466 28.738 -0.329 0.000 0.907 191 Q HN 0.242 nan 8.270 nan 0.000 0.439 192 L N 1.209 122.058 121.223 -0.624 0.000 2.079 192 L HA -0.189 4.155 4.340 0.006 0.000 0.210 192 L C 1.918 178.438 176.870 -0.584 0.000 1.081 192 L CA 1.755 56.254 54.840 -0.569 0.000 0.752 192 L CB -0.204 41.752 42.059 -0.171 0.000 0.896 192 L HN 0.067 nan 8.230 nan 0.000 0.433 193 E N -0.164 119.765 120.200 -0.452 0.000 2.150 193 E HA -0.172 4.182 4.350 0.006 0.000 0.193 193 E C 2.114 178.410 176.600 -0.505 0.000 0.985 193 E CA 0.799 56.955 56.400 -0.407 0.000 0.814 193 E CB -0.162 29.370 29.700 -0.280 0.000 0.752 193 E HN 0.564 nan 8.360 nan 0.000 0.466 194 E N -0.009 119.827 120.200 -0.606 0.000 2.106 194 E HA -0.118 4.236 4.350 0.006 0.000 0.192 194 E C 2.124 178.425 176.600 -0.499 0.000 0.984 194 E CA 0.644 56.690 56.400 -0.590 0.000 0.806 194 E CB -0.373 28.873 29.700 -0.757 0.000 0.750 194 E HN 0.549 nan 8.360 nan 0.000 0.458 195 Y N 0.859 120.849 120.300 -0.517 0.000 2.145 195 Y HA -0.128 4.424 4.550 0.003 0.000 0.286 195 Y C 2.678 177.783 175.900 -1.323 0.000 1.145 195 Y CA 0.733 58.424 58.100 -0.682 0.000 1.148 195 Y CB -0.170 37.902 38.460 -0.647 0.000 0.981 195 Y HN -0.029 nan 8.280 nan 0.000 0.507 196 R N 0.783 120.443 120.500 -1.399 0.000 2.083 196 R HA -0.160 4.184 4.340 0.006 0.000 0.237 196 R C 2.124 177.879 176.300 -0.908 0.000 1.137 196 R CA 1.606 56.731 56.100 -1.625 0.000 0.951 196 R CB -0.352 29.500 30.300 -0.746 0.000 0.851 196 R HN 0.367 nan 8.270 nan 0.000 0.434 197 K N 0.643 120.720 120.400 -0.538 0.000 2.097 197 K HA -0.158 4.165 4.320 0.006 0.000 0.205 197 K C 2.178 178.652 176.600 -0.210 0.000 1.050 197 K CA 1.336 57.448 56.287 -0.292 0.000 0.938 197 K CB 0.013 32.370 32.500 -0.239 0.000 0.718 197 K HN 0.302 nan 8.250 nan 0.000 0.442 198 Q N -0.546 119.109 119.800 -0.242 0.000 2.269 198 Q HA -0.108 4.235 4.340 0.006 0.000 0.201 198 Q C 1.779 177.786 176.000 0.012 0.000 0.946 198 Q CA 0.970 56.720 55.803 -0.088 0.000 0.877 198 Q CB 0.014 28.720 28.738 -0.053 0.000 0.963 198 Q HN 0.529 nan 8.270 nan 0.000 0.472 199 W N 0.666 121.901 121.300 -0.108 0.000 2.678 199 W HA 0.113 4.769 4.660 -0.007 0.000 0.256 199 W C 1.009 177.514 176.519 -0.024 0.000 1.280 199 W CA 0.035 57.265 57.345 -0.193 0.000 1.345 199 W CB -0.438 28.695 29.460 -0.544 0.000 1.118 199 W HN -0.146 nan 8.180 nan 0.000 0.629 200 R N 0.787 121.530 120.500 0.406 0.000 2.328 200 R HA -0.078 4.265 4.340 0.006 0.000 0.207 200 R C 0.232 176.640 176.300 0.179 0.000 1.056 200 R CA 0.882 57.169 56.100 0.312 0.000 1.016 200 R CB -0.547 29.865 30.300 0.186 0.000 0.872 200 R HN 0.006 nan 8.270 nan 0.000 0.471 201 D N 0.841 121.326 120.400 0.141 0.000 2.358 201 D HA 0.024 4.667 4.640 0.006 0.000 0.258 201 D C -1.712 174.654 176.300 0.108 0.000 1.223 201 D CA -2.386 51.674 54.000 0.099 0.000 0.886 201 D CB 1.421 42.267 40.800 0.078 0.000 1.120 201 D HN -0.122 nan 8.370 nan 0.000 0.482 202 P HA -0.076 nan 4.420 nan 0.000 0.221 202 P C 0.807 178.163 177.300 0.093 0.000 1.145 202 P CA 0.972 64.122 63.100 0.083 0.000 0.795 202 P CB 0.181 31.912 31.700 0.052 0.000 0.775 203 A N -0.147 122.727 122.820 0.090 0.000 2.014 203 A HA 0.095 4.419 4.320 0.006 0.000 0.218 203 A C 2.245 179.895 177.584 0.111 0.000 1.163 203 A CA 1.545 53.651 52.037 0.114 0.000 0.652 203 A CB -1.233 17.828 19.000 0.101 0.000 0.808 203 A HN 0.208 nan 8.150 nan 0.000 0.449 204 A N -0.181 122.686 122.820 0.078 0.000 1.975 204 A HA 0.127 4.451 4.320 0.006 0.000 0.215 204 A C 1.994 179.580 177.584 0.002 0.000 1.170 204 A CA 0.980 53.028 52.037 0.018 0.000 0.656 204 A CB -0.448 18.572 19.000 0.034 0.000 0.821 204 A HN 0.446 nan 8.150 nan 0.000 0.449 205 I N -1.047 119.578 120.570 0.092 0.000 2.226 205 I HA -0.268 3.906 4.170 0.006 0.000 0.245 205 I C 2.516 178.667 176.117 0.056 0.000 1.100 205 I CA 1.825 63.208 61.300 0.138 0.000 1.374 205 I CB -0.401 37.685 38.000 0.143 0.000 1.057 205 I HN 0.540 nan 8.210 nan 0.000 0.413 206 H N 0.924 119.968 119.070 -0.043 0.000 2.326 206 H HA -0.091 4.472 4.556 0.011 0.000 0.301 206 H C 2.186 177.386 175.328 -0.212 0.000 1.081 206 H CA 1.801 57.790 56.048 -0.097 0.000 1.334 206 H CB -0.567 29.163 29.762 -0.054 0.000 1.385 206 H HN 0.223 nan 8.280 nan 0.000 0.504 207 G N -0.639 107.966 108.800 -0.325 0.000 2.418 207 G HA2 -0.300 3.664 3.960 0.006 0.000 0.217 207 G HA3 -0.300 3.664 3.960 0.006 0.000 0.217 207 G C 1.957 176.469 174.900 -0.646 0.000 1.158 207 G CA 1.417 46.172 45.100 -0.575 0.000 0.771 207 G HN 0.595 nan 8.290 nan 0.000 0.545 208 S N -0.130 115.316 115.700 -0.423 0.000 2.383 208 S HA -0.151 4.322 4.470 0.006 0.000 0.227 208 S C 2.313 176.848 174.600 -0.107 0.000 1.026 208 S CA 1.283 59.340 58.200 -0.239 0.000 0.981 208 S CB -0.880 62.333 63.200 0.020 0.000 0.818 208 S HN 0.363 nan 8.310 nan 0.000 0.472 209 C N 1.335 120.516 119.300 -0.200 0.000 2.425 209 C HA -0.036 4.427 4.460 0.006 0.000 0.277 209 C C 3.076 177.866 174.990 -0.333 0.000 1.280 209 C CA 0.376 59.258 59.018 -0.226 0.000 1.744 209 C CB -1.760 25.838 27.740 -0.236 0.000 1.989 209 C HN 0.727 nan 8.230 nan 0.000 0.491 210 C N 0.414 119.358 119.300 -0.593 0.000 2.425 210 C HA -0.116 4.348 4.460 0.006 0.000 0.277 210 C C 2.488 177.201 174.990 -0.462 0.000 1.280 210 C CA 1.642 60.277 59.018 -0.640 0.000 1.744 210 C CB -1.333 25.733 27.740 -1.124 0.000 1.989 210 C HN 0.679 nan 8.230 nan 0.000 0.491 211 D N -0.243 119.898 120.400 -0.432 0.000 2.123 211 D HA -0.177 4.466 4.640 0.006 0.000 0.196 211 D C 1.738 177.782 176.300 -0.427 0.000 0.992 211 D CA 1.746 55.576 54.000 -0.284 0.000 0.833 211 D CB -0.380 40.373 40.800 -0.077 0.000 0.954 211 D HN 0.585 nan 8.370 nan 0.000 0.455 212 Y N 0.459 120.520 120.300 -0.398 0.000 2.314 212 Y HA 0.072 4.626 4.550 0.006 0.000 0.293 212 Y C 2.712 178.365 175.900 -0.412 0.000 1.129 212 Y CA 1.021 58.848 58.100 -0.456 0.000 1.201 212 Y CB -0.073 38.085 38.460 -0.504 0.000 0.999 212 Y HN -0.076 nan 8.280 nan 0.000 0.541 213 R N -0.352 119.952 120.500 -0.327 0.000 2.081 213 R HA -0.145 4.198 4.340 0.006 0.000 0.235 213 R C 2.499 178.511 176.300 -0.480 0.000 1.131 213 R CA 1.181 56.954 56.100 -0.546 0.000 0.960 213 R CB -0.583 29.137 30.300 -0.966 0.000 0.856 213 R HN 0.299 nan 8.270 nan 0.000 0.436 214 A N 0.779 123.402 122.820 -0.329 0.000 1.933 214 A HA -0.066 4.257 4.320 0.006 0.000 0.218 214 A C 2.396 179.870 177.584 -0.182 0.000 1.175 214 A CA 1.645 53.584 52.037 -0.162 0.000 0.628 214 A CB -1.126 17.785 19.000 -0.148 0.000 0.814 214 A HN 0.466 nan 8.150 nan 0.000 0.444 215 G N -0.436 108.203 108.800 -0.269 0.000 2.469 215 G HA2 -0.033 3.930 3.960 0.006 0.000 0.219 215 G HA3 -0.033 3.930 3.960 0.006 0.000 0.219 215 G C 1.367 176.293 174.900 0.043 0.000 1.150 215 G CA 1.199 46.241 45.100 -0.097 0.000 0.763 215 G HN 0.798 nan 8.290 nan 0.000 0.561 216 G N -0.687 107.991 108.800 -0.204 0.000 2.985 216 G HA2 0.308 4.272 3.960 0.006 0.000 0.209 216 G HA3 0.308 4.272 3.960 0.006 0.000 0.209 216 G C 1.247 175.878 174.900 -0.447 0.000 1.165 216 G CA 1.687 46.354 45.100 -0.720 0.000 0.776 216 G HN 0.639 nan 8.290 nan 0.000 0.541 217 T N -1.670 112.789 114.554 -0.158 0.000 3.216 217 T HA 0.166 4.519 4.350 0.006 0.000 0.167 217 T C 1.993 176.736 174.700 0.071 0.000 0.905 217 T CA 0.423 62.501 62.100 -0.036 0.000 1.042 217 T CB -0.289 68.611 68.868 0.052 0.000 1.787 217 T HN -0.076 nan 8.240 nan 0.000 0.355 218 I N 2.681 123.293 120.570 0.071 0.000 2.208 218 I HA -0.144 4.029 4.170 0.006 0.000 0.245 218 I C 1.776 177.950 176.117 0.096 0.000 1.097 218 I CA 1.917 63.261 61.300 0.074 0.000 1.363 218 I CB -0.552 37.478 38.000 0.052 0.000 1.051 218 I HN 0.322 nan 8.210 nan 0.000 0.413 219 D N -0.206 120.250 120.400 0.094 0.000 2.117 219 D HA -0.222 4.421 4.640 0.006 0.000 0.198 219 D C 2.056 178.494 176.300 0.231 0.000 0.982 219 D CA 1.427 55.526 54.000 0.164 0.000 0.828 219 D CB -0.411 40.513 40.800 0.206 0.000 0.967 219 D HN 0.432 nan 8.370 nan 0.000 0.464 220 F N 2.196 122.215 119.950 0.115 0.000 2.126 220 F HA -0.192 4.338 4.527 0.006 0.000 0.299 220 F C 2.223 178.145 175.800 0.204 0.000 1.096 220 F CA 1.306 59.411 58.000 0.174 0.000 1.255 220 F CB 0.193 39.193 39.000 -0.000 0.000 0.997 220 F HN -0.210 nan 8.300 nan 0.000 0.479 221 E N 0.601 120.959 120.200 0.264 0.000 2.072 221 E HA -0.157 4.196 4.350 0.006 0.000 0.191 221 E C 2.471 179.132 176.600 0.100 0.000 0.985 221 E CA 1.183 57.690 56.400 0.177 0.000 0.801 221 E CB -0.709 29.080 29.700 0.149 0.000 0.750 221 E HN 0.469 nan 8.360 nan 0.000 0.452 222 L N 1.181 122.449 121.223 0.076 0.000 2.017 222 L HA -0.200 4.143 4.340 0.006 0.000 0.208 222 L C 2.001 178.857 176.870 -0.024 0.000 1.073 222 L CA 1.258 56.115 54.840 0.029 0.000 0.745 222 L CB -0.456 41.624 42.059 0.036 0.000 0.894 222 L HN 0.011 nan 8.230 nan 0.000 0.432 223 D N -1.248 119.135 120.400 -0.029 0.000 2.144 223 D HA -0.221 4.423 4.640 0.006 0.000 0.199 223 D C 2.030 178.175 176.300 -0.259 0.000 0.984 223 D CA 1.081 55.009 54.000 -0.119 0.000 0.834 223 D CB -0.361 40.414 40.800 -0.041 0.000 0.955 223 D HN 0.367 nan 8.370 nan 0.000 0.465 224 H N 0.706 119.577 119.070 -0.330 0.000 2.319 224 H HA -0.085 4.474 4.556 0.006 0.000 0.299 224 H C 1.978 177.149 175.328 -0.262 0.000 1.092 224 H CA 1.850 57.650 56.048 -0.414 0.000 1.302 224 H CB -0.259 29.380 29.762 -0.207 0.000 1.373 224 H HN 0.173 nan 8.280 nan 0.000 0.497 225 G N -0.194 108.528 108.800 -0.130 0.000 2.498 225 G HA2 -0.171 3.792 3.960 0.006 0.000 0.219 225 G HA3 -0.171 3.792 3.960 0.006 0.000 0.219 225 G C 0.989 175.778 174.900 -0.186 0.000 1.119 225 G CA 0.695 45.718 45.100 -0.127 0.000 0.766 225 G HN 0.429 nan 8.290 nan 0.000 0.552 226 D N -0.230 120.041 120.400 -0.215 0.000 2.395 226 D HA 0.157 4.801 4.640 0.006 0.000 0.213 226 D C 2.277 178.452 176.300 -0.208 0.000 1.110 226 D CA -0.227 53.666 54.000 -0.178 0.000 0.835 226 D CB 0.493 41.207 40.800 -0.142 0.000 0.965 226 D HN 0.247 nan 8.370 nan 0.000 0.505 227 L N 0.333 121.362 121.223 -0.322 0.000 2.261 227 L HA -0.072 4.272 4.340 0.006 0.000 0.216 227 L C 2.159 178.911 176.870 -0.197 0.000 1.114 227 L CA 1.097 55.747 54.840 -0.317 0.000 0.777 227 L CB -0.157 41.616 42.059 -0.477 0.000 0.910 227 L HN 0.066 nan 8.230 nan 0.000 0.440 228 G N -0.201 108.498 108.800 -0.168 0.000 3.124 228 G HA2 0.086 4.050 3.960 0.006 0.000 0.212 228 G HA3 0.086 4.050 3.960 0.006 0.000 0.212 228 G C 0.549 175.406 174.900 -0.073 0.000 1.181 228 G CA -0.274 44.761 45.100 -0.108 0.000 0.803 228 G HN 0.253 nan 8.290 nan 0.000 0.529 229 R N -0.549 119.910 120.500 -0.069 0.000 2.807 229 R HA 0.600 4.944 4.340 0.006 0.000 0.276 229 R C -0.759 175.539 176.300 -0.004 0.000 0.979 229 R CA -0.639 55.439 56.100 -0.036 0.000 0.928 229 R CB 1.585 31.861 30.300 -0.040 0.000 1.191 229 R HN 0.112 nan 8.270 nan 0.000 0.471 230 Q N 0.535 120.342 119.800 0.013 0.000 2.413 230 Q HA 0.385 4.729 4.340 0.006 0.000 0.276 230 Q C -0.914 175.115 176.000 0.048 0.000 1.099 230 Q CA -1.039 54.790 55.803 0.043 0.000 0.814 230 Q CB 3.141 31.896 28.738 0.029 0.000 1.379 230 Q HN 0.253 nan 8.270 nan 0.000 0.436 231 V N 2.907 122.867 119.914 0.076 0.000 2.572 231 V HA -0.056 4.068 4.120 0.006 0.000 0.291 231 V C 0.713 176.822 176.094 0.024 0.000 1.039 231 V CA 0.411 62.747 62.300 0.061 0.000 1.055 231 V CB 1.106 32.974 31.823 0.074 0.000 0.969 231 V HN 0.778 nan 8.190 nan 0.000 0.482 232 Q N 2.216 122.022 119.800 0.010 0.000 2.391 232 Q HA 0.061 4.405 4.340 0.006 0.000 0.211 232 Q C 1.014 177.011 176.000 -0.004 0.000 0.908 232 Q CA 0.301 56.104 55.803 0.000 0.000 0.920 232 Q CB 0.074 28.808 28.738 -0.006 0.000 1.056 232 Q HN 0.959 nan 8.270 nan 0.000 0.523 233 C N 1.262 120.558 119.300 -0.006 0.000 2.649 233 C HA 0.491 4.955 4.460 0.006 0.000 0.377 233 C C -2.212 172.790 174.990 0.020 0.000 1.321 233 C CA -1.875 57.140 59.018 -0.005 0.000 2.368 233 C CB -0.200 27.529 27.740 -0.019 0.000 2.597 233 C HN 0.081 nan 8.230 nan 0.000 0.678 234 P HA 0.376 nan 4.420 nan 0.000 0.265 234 P C -0.412 177.026 177.300 0.230 0.000 1.193 234 P CA 0.941 64.100 63.100 0.099 0.000 0.765 234 P CB 0.366 32.086 31.700 0.033 0.000 0.823 235 A N 3.126 126.037 122.820 0.152 0.000 2.454 235 A HA 0.737 5.060 4.320 0.006 0.000 0.302 235 A C -1.655 175.698 177.584 -0.386 0.000 1.079 235 A CA -0.607 51.401 52.037 -0.048 0.000 0.731 235 A CB 1.120 20.005 19.000 -0.193 0.000 1.299 235 A HN 0.501 nan 8.150 nan 0.000 0.413 236 L N 2.031 122.775 121.223 -0.799 0.000 2.356 236 L HA 0.680 5.024 4.340 0.006 0.000 0.277 236 L C -1.200 175.288 176.870 -0.636 0.000 0.996 236 L CA -0.347 53.900 54.840 -0.988 0.000 0.822 236 L CB 1.976 43.045 42.059 -1.649 0.000 1.256 236 L HN 0.408 nan 8.230 nan 0.000 0.413 237 V N 6.120 125.706 119.914 -0.547 0.000 2.333 237 V HA 0.377 4.500 4.120 0.006 0.000 0.274 237 V C -0.768 175.321 176.094 -0.009 0.000 1.028 237 V CA -0.346 61.734 62.300 -0.367 0.000 0.851 237 V CB 0.915 32.540 31.823 -0.330 0.000 1.000 237 V HN 0.564 nan 8.190 nan 0.000 0.456 238 F N 5.815 125.700 119.950 -0.108 0.000 2.434 238 F HA 0.674 5.206 4.527 0.007 0.000 0.355 238 F C 0.310 176.176 175.800 0.110 0.000 1.115 238 F CA -1.186 56.808 58.000 -0.010 0.000 1.010 238 F CB 1.557 40.564 39.000 0.011 0.000 1.234 238 F HN 0.523 nan 8.300 nan 0.000 0.439 239 S N 3.033 118.940 115.700 0.345 0.000 2.648 239 S HA 0.853 5.327 4.470 0.006 0.000 0.305 239 S C -0.141 174.364 174.600 -0.158 0.000 1.094 239 S CA -0.662 57.665 58.200 0.211 0.000 0.983 239 S CB 1.742 65.163 63.200 0.369 0.000 1.101 239 S HN 0.897 nan 8.310 nan 0.000 0.514 240 G N 0.726 109.494 108.800 -0.053 0.000 2.393 240 G HA2 0.409 4.372 3.960 0.006 0.000 0.311 240 G HA3 0.409 4.372 3.960 0.006 0.000 0.311 240 G C 0.823 175.593 174.900 -0.217 0.000 1.067 240 G CA -0.196 44.791 45.100 -0.188 0.000 1.000 240 G HN 1.001 nan 8.290 nan 0.000 0.422 241 S N 1.768 117.198 115.700 -0.451 0.000 2.474 241 S HA 0.002 4.475 4.470 0.006 0.000 0.235 241 S C 1.983 176.380 174.600 -0.338 0.000 0.997 241 S CA 0.949 58.670 58.200 -0.798 0.000 0.949 241 S CB 0.232 63.033 63.200 -0.665 0.000 0.766 241 S HN 0.779 nan 8.310 nan 0.000 0.517 242 A N 0.937 123.680 122.820 -0.128 0.000 2.345 242 A HA 0.624 4.947 4.320 0.006 0.000 0.225 242 A C 1.099 178.725 177.584 0.070 0.000 1.243 242 A CA 0.071 52.106 52.037 -0.002 0.000 0.875 242 A CB -0.566 18.452 19.000 0.030 0.000 0.929 242 A HN 0.583 nan 8.150 nan 0.000 0.502 243 G N -1.244 107.613 108.800 0.096 0.000 2.528 243 G HA2 0.431 4.395 3.960 0.006 0.000 0.289 243 G HA3 0.431 4.395 3.960 0.006 0.000 0.289 243 G C 0.833 175.837 174.900 0.173 0.000 1.192 243 G CA -0.624 44.571 45.100 0.159 0.000 0.921 243 G HN 0.146 nan 8.290 nan 0.000 0.512 244 L N 0.300 121.613 121.223 0.150 0.000 2.079 244 L HA -0.142 4.202 4.340 0.006 0.000 0.210 244 L C 2.900 179.898 176.870 0.213 0.000 1.081 244 L CA 1.248 56.165 54.840 0.128 0.000 0.752 244 L CB -0.304 41.772 42.059 0.028 0.000 0.896 244 L HN 0.628 nan 8.230 nan 0.000 0.433 245 M N -0.536 119.249 119.600 0.309 0.000 2.099 245 M HA -0.279 4.204 4.480 0.006 0.000 0.262 245 M C 2.305 178.825 176.300 0.366 0.000 1.067 245 M CA 1.909 57.459 55.300 0.417 0.000 1.124 245 M CB -0.366 32.479 32.600 0.408 0.000 1.353 245 M HN 0.253 nan 8.290 nan 0.000 0.410 246 H N -0.068 119.128 119.070 0.211 0.000 2.457 246 H HA -0.126 4.434 4.556 0.006 0.000 0.297 246 H C 2.160 177.547 175.328 0.099 0.000 1.092 246 H CA 2.186 58.325 56.048 0.153 0.000 1.309 246 H CB 0.098 29.927 29.762 0.112 0.000 1.382 246 H HN 0.563 nan 8.280 nan 0.000 0.535 247 S N -1.273 114.537 115.700 0.184 0.000 2.501 247 S HA 0.032 4.506 4.470 0.006 0.000 0.220 247 S C 1.664 176.232 174.600 -0.054 0.000 0.997 247 S CA 0.373 58.609 58.200 0.060 0.000 0.919 247 S CB 0.138 63.375 63.200 0.062 0.000 0.778 247 S HN 0.423 nan 8.310 nan 0.000 0.523 248 L N -0.832 120.332 121.223 -0.097 0.000 2.609 248 L HA 0.536 4.880 4.340 0.006 0.000 0.230 248 L C -0.492 175.963 176.870 -0.690 0.000 1.087 248 L CA 0.036 54.636 54.840 -0.400 0.000 0.874 248 L CB 0.317 42.073 42.059 -0.505 0.000 1.114 248 L HN 0.215 nan 8.230 nan 0.000 0.488 249 F N -1.212 118.734 119.950 -0.007 0.000 2.613 249 F HA 0.366 4.896 4.527 0.005 0.000 0.314 249 F C -0.017 175.743 175.800 -0.067 0.000 1.075 249 F CA -0.929 57.051 58.000 -0.033 0.000 0.945 249 F CB 1.649 40.631 39.000 -0.031 0.000 1.310 249 F HN -0.315 nan 8.300 nan 0.000 0.467 250 E N 1.718 122.005 120.200 0.145 0.000 2.109 250 E HA 0.231 4.585 4.350 0.006 0.000 0.278 250 E C 0.628 177.269 176.600 0.069 0.000 0.954 250 E CA -0.513 55.896 56.400 0.016 0.000 0.779 250 E CB 0.856 30.551 29.700 -0.008 0.000 1.093 250 E HN 0.541 nan 8.360 nan 0.000 0.401 251 M N 2.835 122.465 119.600 0.051 0.000 2.082 251 M HA -0.223 4.260 4.480 0.006 0.000 0.258 251 M C 2.007 178.503 176.300 0.327 0.000 1.069 251 M CA 1.791 57.238 55.300 0.246 0.000 1.102 251 M CB -1.187 31.572 32.600 0.265 0.000 1.336 251 M HN 0.662 nan 8.290 nan 0.000 0.404 252 Q N 0.411 120.260 119.800 0.081 0.000 2.077 252 Q HA -0.128 4.215 4.340 0.006 0.000 0.206 252 Q C 1.814 177.928 176.000 0.190 0.000 0.989 252 Q CA 2.382 58.287 55.803 0.169 0.000 0.853 252 Q CB -0.638 28.061 28.738 -0.065 0.000 0.907 252 Q HN 0.348 nan 8.270 nan 0.000 0.418 253 V N 0.518 120.489 119.914 0.095 0.000 2.343 253 V HA -0.203 3.920 4.120 0.006 0.000 0.247 253 V C 2.351 178.470 176.094 0.042 0.000 1.051 253 V CA 1.628 63.969 62.300 0.067 0.000 1.036 253 V CB -0.639 31.213 31.823 0.048 0.000 0.654 253 V HN 0.572 nan 8.190 nan 0.000 0.451 254 V N -4.407 115.510 119.914 0.005 0.000 3.052 254 V HA 0.023 4.146 4.120 0.006 0.000 0.254 254 V C 1.837 177.756 176.094 -0.291 0.000 1.100 254 V CA 0.791 62.982 62.300 -0.182 0.000 1.112 254 V CB -0.733 30.880 31.823 -0.350 0.000 0.738 254 V HN 0.560 nan 8.190 nan 0.000 0.469 255 W N 0.205 121.527 121.300 0.037 0.000 2.808 255 W HA 0.563 5.226 4.660 0.005 0.000 0.266 255 W C 2.588 179.110 176.519 0.005 0.000 1.247 255 W CA 0.516 57.863 57.345 0.003 0.000 1.440 255 W CB 0.249 29.718 29.460 0.015 0.000 1.040 255 W HN 0.199 nan 8.180 nan 0.000 0.606 256 A N 1.323 124.300 122.820 0.262 0.000 1.948 256 A HA -0.181 4.143 4.320 0.006 0.000 0.220 256 A C -0.484 177.166 177.584 0.109 0.000 1.177 256 A CA 1.719 53.863 52.037 0.179 0.000 0.636 256 A CB -1.849 17.248 19.000 0.162 0.000 0.815 256 A HN 0.109 nan 8.150 nan 0.000 0.449 257 P HA -0.030 nan 4.420 nan 0.000 0.226 257 P C 1.114 178.438 177.300 0.039 0.000 1.153 257 P CA 0.928 64.048 63.100 0.033 0.000 0.777 257 P CB 0.077 31.775 31.700 -0.004 0.000 0.794 258 R N -1.612 118.939 120.500 0.085 0.000 2.282 258 R HA 0.278 4.621 4.340 0.006 0.000 0.195 258 R C 0.338 176.717 176.300 0.131 0.000 0.909 258 R CA 0.327 56.502 56.100 0.124 0.000 1.039 258 R CB 0.114 30.513 30.300 0.165 0.000 1.015 258 R HN 0.147 nan 8.270 nan 0.000 0.513 259 L N -0.273 121.017 121.223 0.112 0.000 2.343 259 L HA 0.478 4.822 4.340 0.006 0.000 0.278 259 L C 0.549 177.433 176.870 0.023 0.000 0.996 259 L CA -0.713 54.154 54.840 0.045 0.000 0.831 259 L CB 2.023 44.076 42.059 -0.009 0.000 1.232 259 L HN 0.007 nan 8.230 nan 0.000 0.413 260 A N 2.626 125.454 122.820 0.013 0.000 2.067 260 A HA -0.036 4.287 4.320 0.006 0.000 0.217 260 A C 0.863 178.446 177.584 -0.003 0.000 1.156 260 A CA 1.079 53.121 52.037 0.009 0.000 0.683 260 A CB -0.208 18.796 19.000 0.007 0.000 0.808 260 A HN 0.689 nan 8.150 nan 0.000 0.455 261 N N -0.440 118.249 118.700 -0.018 0.000 2.648 261 N HA 0.341 5.085 4.740 0.006 0.000 0.261 261 N C -1.201 174.270 175.510 -0.064 0.000 1.138 261 N CA -0.171 52.865 53.050 -0.023 0.000 0.804 261 N CB 0.566 39.050 38.487 -0.005 0.000 1.237 261 N HN 0.318 nan 8.380 nan 0.000 0.532 262 M N 2.663 122.191 119.600 -0.120 0.000 2.294 262 M HA 0.526 5.009 4.480 0.006 0.000 0.335 262 M C -0.914 175.148 176.300 -0.397 0.000 1.079 262 M CA -0.471 54.652 55.300 -0.295 0.000 0.982 262 M CB 1.219 33.627 32.600 -0.319 0.000 1.651 262 M HN 0.260 nan 8.290 nan 0.000 0.437 263 R N 3.071 123.268 120.500 -0.506 0.000 2.854 263 R HA 0.728 5.072 4.340 0.006 0.000 0.271 263 R C -1.717 174.143 176.300 -0.734 0.000 0.996 263 R CA -0.536 55.306 56.100 -0.432 0.000 0.961 263 R CB 2.085 32.300 30.300 -0.143 0.000 1.182 263 R HN 0.592 nan 8.270 nan 0.000 0.479 264 F N 0.110 119.994 119.950 -0.111 0.000 2.561 264 F HA 0.797 5.327 4.527 0.006 0.000 0.321 264 F C 0.038 175.742 175.800 -0.159 0.000 1.065 264 F CA -0.726 57.204 58.000 -0.117 0.000 0.934 264 F CB 2.353 41.326 39.000 -0.045 0.000 1.215 264 F HN 0.541 nan 8.300 nan 0.000 0.471 265 A N 1.062 123.890 122.820 0.013 0.000 2.612 265 A HA 0.858 5.181 4.320 0.006 0.000 0.293 265 A C -1.197 176.357 177.584 -0.051 0.000 1.075 265 A CA -0.510 51.419 52.037 -0.179 0.000 0.680 265 A CB 1.699 20.345 19.000 -0.591 0.000 1.279 265 A HN 1.011 nan 8.150 nan 0.000 0.411 266 S N -0.129 115.513 115.700 -0.096 0.000 2.570 266 S HA 0.841 5.315 4.470 0.006 0.000 0.270 266 S C -1.335 173.155 174.600 -0.183 0.000 1.149 266 S CA -0.671 57.494 58.200 -0.058 0.000 0.837 266 S CB 1.153 64.287 63.200 -0.110 0.000 1.124 266 S HN 0.913 nan 8.310 nan 0.000 0.465 267 L N 1.464 122.448 121.223 -0.397 0.000 2.370 267 L HA 0.616 4.960 4.340 0.006 0.000 0.266 267 L C -2.246 174.262 176.870 -0.604 0.000 1.002 267 L CA -2.532 51.951 54.840 -0.596 0.000 0.818 267 L CB 3.056 44.611 42.059 -0.840 0.000 1.325 267 L HN 0.566 nan 8.230 nan 0.000 0.418 268 P HA 0.109 nan 4.420 nan 0.000 0.228 268 P C -0.202 177.063 177.300 -0.059 0.000 1.748 268 P CA 0.205 63.152 63.100 -0.255 0.000 0.909 268 P CB 0.117 31.744 31.700 -0.123 0.000 1.882 269 G N -0.713 108.049 108.800 -0.063 0.000 3.105 269 G HA2 0.636 4.600 3.960 0.006 0.000 0.277 269 G HA3 0.636 4.600 3.960 0.006 0.000 0.277 269 G C -0.181 174.828 174.900 0.182 0.000 1.375 269 G CA -0.601 44.668 45.100 0.282 0.000 0.962 269 G HN 0.245 nan 8.290 nan 0.000 0.541 270 G N -1.896 107.060 108.800 0.260 0.000 2.574 270 G HA2 0.337 4.300 3.960 0.006 0.000 0.248 270 G HA3 0.337 4.300 3.960 0.006 0.000 0.248 270 G C 0.758 175.846 174.900 0.313 0.000 1.422 270 G CA 0.228 45.477 45.100 0.249 0.000 1.051 270 G HN 0.672 nan 8.290 nan 0.000 0.560 271 H N -1.006 118.137 119.070 0.122 0.000 2.421 271 H HA 0.030 4.589 4.556 0.005 0.000 0.298 271 H C 1.025 176.180 175.328 -0.288 0.000 1.087 271 H CA 1.216 57.231 56.048 -0.055 0.000 1.330 271 H CB -0.157 29.453 29.762 -0.253 0.000 1.388 271 H HN 0.218 nan 8.280 nan 0.000 0.526 272 F N 0.694 120.723 119.950 0.133 0.000 2.986 272 F HA 0.114 4.645 4.527 0.007 0.000 0.297 272 F C 0.724 176.411 175.800 -0.189 0.000 1.210 272 F CA -0.560 57.370 58.000 -0.118 0.000 1.346 272 F CB -0.489 38.594 39.000 0.138 0.000 1.007 272 F HN 0.175 nan 8.300 nan 0.000 0.512 273 F N -2.085 117.835 119.950 -0.050 0.000 2.250 273 F HA -0.137 4.394 4.527 0.008 0.000 0.301 273 F C 1.538 177.359 175.800 0.036 0.000 1.077 273 F CA 0.802 58.844 58.000 0.070 0.000 1.348 273 F CB -1.530 37.480 39.000 0.016 0.000 1.040 273 F HN -0.055 nan 8.300 nan 0.000 0.509 274 V N 1.430 120.943 119.914 -0.669 0.000 2.469 274 V HA -0.281 3.843 4.120 0.006 0.000 0.251 274 V C 2.218 178.218 176.094 -0.158 0.000 1.064 274 V CA 2.222 64.282 62.300 -0.400 0.000 1.066 274 V CB -0.794 30.590 31.823 -0.732 0.000 0.667 274 V HN 0.420 nan 8.190 nan 0.000 0.461 275 D N -0.160 120.138 120.400 -0.171 0.000 2.144 275 D HA -0.140 4.503 4.640 0.006 0.000 0.200 275 D C 2.332 178.524 176.300 -0.179 0.000 0.978 275 D CA 1.134 55.062 54.000 -0.121 0.000 0.833 275 D CB 0.066 40.796 40.800 -0.116 0.000 0.961 275 D HN 0.315 nan 8.370 nan 0.000 0.470 276 R N -0.738 119.642 120.500 -0.200 0.000 2.254 276 R HA 0.112 4.456 4.340 0.006 0.000 0.195 276 R C 0.282 176.335 176.300 -0.412 0.000 0.957 276 R CA 0.259 56.141 56.100 -0.363 0.000 1.024 276 R CB 0.219 30.207 30.300 -0.520 0.000 0.952 276 R HN 0.052 nan 8.270 nan 0.000 0.484 277 F N 0.572 120.538 119.950 0.027 0.000 2.597 277 F HA 0.335 4.865 4.527 0.006 0.000 0.336 277 F C -1.622 174.236 175.800 0.096 0.000 1.432 277 F CA -2.158 55.889 58.000 0.077 0.000 1.120 277 F CB 1.512 40.595 39.000 0.139 0.000 1.253 277 F HN -0.101 nan 8.300 nan 0.000 0.546 278 P HA -0.167 nan 4.420 nan 0.000 0.215 278 P C 0.587 177.995 177.300 0.180 0.000 1.157 278 P CA 1.716 64.907 63.100 0.150 0.000 0.868 278 P CB 0.401 32.143 31.700 0.070 0.000 0.788 279 D N -0.096 120.397 120.400 0.156 0.000 2.117 279 D HA -0.141 4.503 4.640 0.006 0.000 0.197 279 D C 1.819 178.224 176.300 0.174 0.000 0.987 279 D CA 1.129 55.216 54.000 0.145 0.000 0.829 279 D CB -0.532 40.334 40.800 0.109 0.000 0.961 279 D HN 0.184 nan 8.370 nan 0.000 0.460 280 D N -0.199 120.331 120.400 0.217 0.000 2.224 280 D HA -0.068 4.576 4.640 0.006 0.000 0.205 280 D C 1.837 178.291 176.300 0.256 0.000 0.965 280 D CA 0.885 55.006 54.000 0.200 0.000 0.852 280 D CB -0.016 40.898 40.800 0.190 0.000 0.947 280 D HN 0.178 nan 8.370 nan 0.000 0.494 281 T N 0.897 115.659 114.554 0.346 0.000 2.737 281 T HA -0.088 4.266 4.350 0.006 0.000 0.265 281 T C 2.096 177.019 174.700 0.372 0.000 1.038 281 T CA 1.286 63.673 62.100 0.478 0.000 1.144 281 T CB -0.124 68.993 68.868 0.415 0.000 0.866 281 T HN 0.157 nan 8.240 nan 0.000 0.434 282 A N 1.692 124.672 122.820 0.267 0.000 1.933 282 A HA -0.131 4.193 4.320 0.006 0.000 0.218 282 A C 2.270 179.948 177.584 0.157 0.000 1.175 282 A CA 1.875 54.033 52.037 0.202 0.000 0.628 282 A CB -0.585 18.517 19.000 0.170 0.000 0.814 282 A HN 0.450 nan 8.150 nan 0.000 0.444 283 R N -0.188 120.397 120.500 0.141 0.000 2.073 283 R HA -0.077 4.267 4.340 0.006 0.000 0.234 283 R C 1.933 178.268 176.300 0.059 0.000 1.134 283 R CA 1.830 57.985 56.100 0.091 0.000 0.952 283 R CB -0.393 29.953 30.300 0.076 0.000 0.850 283 R HN 0.529 nan 8.270 nan 0.000 0.433 284 I N 0.933 121.530 120.570 0.045 0.000 2.226 284 I HA -0.292 3.882 4.170 0.006 0.000 0.245 284 I C 2.271 178.375 176.117 -0.022 0.000 1.100 284 I CA 1.106 62.354 61.300 -0.087 0.000 1.374 284 I CB -0.219 37.576 38.000 -0.342 0.000 1.057 284 I HN 0.262 nan 8.210 nan 0.000 0.413 285 L N 0.207 121.494 121.223 0.107 0.000 2.046 285 L HA -0.226 4.118 4.340 0.006 0.000 0.208 285 L C 2.811 179.721 176.870 0.065 0.000 1.077 285 L CA 1.353 56.277 54.840 0.139 0.000 0.747 285 L CB -0.595 41.564 42.059 0.165 0.000 0.896 285 L HN 0.230 nan 8.230 nan 0.000 0.432 286 R N 0.265 120.795 120.500 0.051 0.000 2.081 286 R HA -0.225 4.118 4.340 0.006 0.000 0.235 286 R C 2.254 178.570 176.300 0.027 0.000 1.131 286 R CA 1.849 57.975 56.100 0.044 0.000 0.960 286 R CB -0.156 30.196 30.300 0.087 0.000 0.856 286 R HN 0.374 nan 8.270 nan 0.000 0.436 287 E N -0.490 119.727 120.200 0.028 0.000 2.051 287 E HA -0.232 4.121 4.350 0.006 0.000 0.192 287 E C 1.770 178.376 176.600 0.010 0.000 0.991 287 E CA 1.364 57.771 56.400 0.011 0.000 0.799 287 E CB -0.224 29.478 29.700 0.002 0.000 0.748 287 E HN 0.336 nan 8.360 nan 0.000 0.449 288 F N 1.348 121.236 119.950 -0.104 0.000 2.102 288 F HA -0.140 4.391 4.527 0.006 0.000 0.298 288 F C 1.913 177.647 175.800 -0.109 0.000 1.105 288 F CA 1.282 59.213 58.000 -0.115 0.000 1.239 288 F CB -0.359 38.557 39.000 -0.140 0.000 0.991 288 F HN -0.010 nan 8.300 nan 0.000 0.474 289 L N -0.553 120.447 121.223 -0.372 0.000 2.083 289 L HA -0.227 4.116 4.340 0.006 0.000 0.209 289 L C 2.798 179.463 176.870 -0.341 0.000 1.083 289 L CA 1.522 56.048 54.840 -0.524 0.000 0.752 289 L CB -1.016 40.747 42.059 -0.493 0.000 0.899 289 L HN 0.280 nan 8.230 nan 0.000 0.433 290 S N -0.338 115.259 115.700 -0.172 0.000 2.356 290 S HA -0.200 4.274 4.470 0.006 0.000 0.223 290 S C 1.659 176.171 174.600 -0.147 0.000 1.032 290 S CA 1.568 59.707 58.200 -0.101 0.000 1.005 290 S CB -0.173 62.999 63.200 -0.046 0.000 0.867 290 S HN 0.391 nan 8.310 nan 0.000 0.449 291 D N 1.547 121.835 120.400 -0.187 0.000 2.084 291 D HA -0.025 4.619 4.640 0.006 0.000 0.194 291 D C 2.322 178.483 176.300 -0.232 0.000 0.990 291 D CA 1.438 55.339 54.000 -0.165 0.000 0.826 291 D CB -0.860 39.865 40.800 -0.125 0.000 0.971 291 D HN 0.477 nan 8.370 nan 0.000 0.453 292 A N 1.143 123.692 122.820 -0.451 0.000 1.892 292 A HA -0.253 4.070 4.320 0.006 0.000 0.218 292 A C 2.193 179.675 177.584 -0.171 0.000 1.188 292 A CA 1.894 53.694 52.037 -0.395 0.000 0.631 292 A CB -0.603 18.017 19.000 -0.634 0.000 0.822 292 A HN 0.176 nan 8.150 nan 0.000 0.447 293 R N 0.170 120.586 120.500 -0.140 0.000 2.115 293 R HA 0.025 4.368 4.340 0.006 0.000 0.230 293 R C 1.175 177.449 176.300 -0.045 0.000 1.111 293 R CA 0.631 56.706 56.100 -0.041 0.000 0.976 293 R CB -0.400 29.887 30.300 -0.021 0.000 0.870 293 R HN 0.459 nan 8.270 nan 0.000 0.445 294 S N 0.000 115.661 115.700 -0.065 0.000 2.498 294 S HA 0.000 4.474 4.470 0.006 0.000 0.327 294 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 294 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 294 S HN 0.000 nan 8.310 nan 0.000 0.517