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_B 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 F N -0.756 119.132 119.950 -0.104 0.000 3.091 2 F HA -0.211 4.310 4.527 -0.011 0.000 0.288 2 F C 0.255 176.122 175.800 0.112 0.000 0.907 2 F CA 0.192 58.046 58.000 -0.242 0.000 1.028 2 F CB -1.468 37.296 39.000 -0.394 0.000 1.022 2 F HN 0.548 nan 8.300 nan 0.000 0.665 3 E N 0.657 121.009 120.200 0.253 0.000 2.529 3 E HA 0.325 4.669 4.350 -0.010 0.000 0.259 3 E C 1.193 177.997 176.600 0.341 0.000 0.966 3 E CA 1.465 58.010 56.400 0.241 0.000 0.937 3 E CB 0.227 30.013 29.700 0.143 0.000 0.923 3 E HN 0.477 nan 8.360 nan 0.000 0.468 4 G N 2.330 111.283 108.800 0.254 0.000 2.225 4 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.254 4 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.254 4 G C 0.087 175.094 174.900 0.178 0.000 0.988 4 G CA -0.147 45.060 45.100 0.180 0.000 0.625 4 G HN 0.384 nan 8.290 nan 0.000 0.527 5 F N 1.590 121.605 119.950 0.108 0.000 2.410 5 F HA 0.555 5.077 4.527 -0.009 0.000 0.334 5 F C 0.865 176.690 175.800 0.041 0.000 1.134 5 F CA -0.340 57.707 58.000 0.079 0.000 1.227 5 F CB 1.000 40.056 39.000 0.093 0.000 1.194 5 F HN 0.212 nan 8.300 nan 0.000 0.571 6 E N 1.930 122.224 120.200 0.157 0.000 2.216 6 E HA 0.381 4.725 4.350 -0.010 0.000 0.279 6 E C -0.862 175.786 176.600 0.079 0.000 0.997 6 E CA -0.990 55.467 56.400 0.094 0.000 0.817 6 E CB 0.762 30.491 29.700 0.048 0.000 1.096 6 E HN 0.358 nan 8.360 nan 0.000 0.393 7 R N 2.922 123.455 120.500 0.055 0.000 2.265 7 R HA 0.374 4.708 4.340 -0.010 0.000 0.314 7 R C -0.556 175.755 176.300 0.018 0.000 1.053 7 R CA -0.115 55.998 56.100 0.022 0.000 0.931 7 R CB 0.822 31.139 30.300 0.029 0.000 1.024 7 R HN 0.466 nan 8.270 nan 0.000 0.457 8 R N 3.104 123.608 120.500 0.007 0.000 2.628 8 R HA 0.454 4.788 4.340 -0.010 0.000 0.288 8 R C -0.842 175.464 176.300 0.009 0.000 0.980 8 R CA -0.868 55.239 56.100 0.010 0.000 0.891 8 R CB 2.066 32.374 30.300 0.013 0.000 1.188 8 R HN 0.327 nan 8.270 nan 0.000 0.450 9 L N 3.314 124.545 121.223 0.013 0.000 2.294 9 L HA 0.457 4.791 4.340 -0.010 0.000 0.283 9 L C -0.841 176.037 176.870 0.013 0.000 1.015 9 L CA -0.922 53.928 54.840 0.017 0.000 0.831 9 L CB 1.875 43.947 42.059 0.021 0.000 1.217 9 L HN 0.309 nan 8.230 nan 0.000 0.420 10 V N 2.224 122.146 119.914 0.013 0.000 2.409 10 V HA 0.281 4.395 4.120 -0.010 0.000 0.291 10 V C -0.450 175.649 176.094 0.008 0.000 1.020 10 V CA -0.965 61.340 62.300 0.007 0.000 0.848 10 V CB 1.842 33.667 31.823 0.003 0.000 0.990 10 V HN 0.535 nan 8.190 nan 0.000 0.430 11 D N 3.182 123.585 120.400 0.005 0.000 2.383 11 D HA 0.224 4.858 4.640 -0.010 0.000 0.252 11 D C 0.801 177.102 176.300 0.001 0.000 1.166 11 D CA 0.075 54.078 54.000 0.006 0.000 0.879 11 D CB 1.935 42.738 40.800 0.004 0.000 1.164 11 D HN 0.495 nan 8.370 nan 0.000 0.462 12 V N 0.007 119.922 119.914 0.002 0.000 3.380 12 V HA 0.638 4.752 4.120 -0.010 0.000 0.307 12 V C 0.921 177.013 176.094 -0.002 0.000 1.434 12 V CA 0.583 62.882 62.300 -0.001 0.000 1.075 12 V CB 0.238 32.060 31.823 -0.000 0.000 0.954 12 V HN 0.688 nan 8.190 nan 0.000 0.444 13 G N 2.021 110.820 108.800 -0.001 0.000 1.969 13 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.055 13 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.055 13 G C 0.052 174.951 174.900 -0.001 0.000 0.734 13 G CA 0.381 45.480 45.100 -0.002 0.000 1.109 13 G HN 0.481 nan 8.290 nan 0.000 0.348 14 D N 0.902 121.300 120.400 -0.004 0.000 2.349 14 D HA 0.285 4.919 4.640 -0.010 0.000 0.214 14 D C 1.143 177.441 176.300 -0.002 0.000 1.063 14 D CA 0.943 54.941 54.000 -0.004 0.000 0.847 14 D CB 0.434 41.229 40.800 -0.008 0.000 0.933 14 D HN 1.140 nan 8.370 nan 0.000 0.513 15 V N -3.241 116.672 119.914 -0.002 0.000 3.126 15 V HA 0.769 4.883 4.120 -0.010 0.000 0.314 15 V C -0.440 175.664 176.094 0.016 0.000 1.138 15 V CA -0.725 61.579 62.300 0.007 0.000 1.034 15 V CB 1.763 33.585 31.823 -0.001 0.000 1.075 15 V HN -0.093 nan 8.190 nan 0.000 0.442 16 T N 3.766 118.336 114.554 0.027 0.000 2.807 16 T HA 0.688 5.032 4.350 -0.010 0.000 0.279 16 T C -0.695 174.030 174.700 0.042 0.000 0.993 16 T CA -0.225 61.893 62.100 0.029 0.000 0.970 16 T CB 1.172 70.058 68.868 0.030 0.000 0.950 16 T HN 0.576 nan 8.240 nan 0.000 0.441 17 I N 3.511 124.103 120.570 0.037 0.000 2.377 17 I HA 0.374 4.538 4.170 -0.010 0.000 0.293 17 I C 0.273 176.415 176.117 0.041 0.000 0.987 17 I CA -1.041 60.288 61.300 0.048 0.000 1.185 17 I CB 1.434 39.456 38.000 0.038 0.000 1.341 17 I HN 0.582 nan 8.210 nan 0.000 0.455 18 N N 5.659 124.392 118.700 0.054 0.000 2.479 18 N HA 0.594 5.328 4.740 -0.010 0.000 0.285 18 N C -0.750 174.769 175.510 0.014 0.000 1.075 18 N CA -0.169 52.902 53.050 0.035 0.000 0.967 18 N CB 0.935 39.452 38.487 0.050 0.000 1.137 18 N HN 0.800 nan 8.380 nan 0.000 0.472 19 C N 1.121 120.408 119.300 -0.020 0.000 3.321 19 C HA 0.842 5.296 4.460 -0.010 0.000 0.329 19 C C -0.853 174.076 174.990 -0.100 0.000 1.394 19 C CA -0.989 57.993 59.018 -0.059 0.000 1.291 19 C CB 0.214 27.937 27.740 -0.029 0.000 1.606 19 C HN 0.559 nan 8.230 nan 0.000 0.463 20 V N -0.401 119.415 119.914 -0.163 0.000 2.823 20 V HA 0.963 5.077 4.120 -0.010 0.000 0.312 20 V C -0.742 175.395 176.094 0.072 0.000 1.072 20 V CA -0.506 61.715 62.300 -0.132 0.000 0.937 20 V CB 1.181 32.685 31.823 -0.532 0.000 1.013 20 V HN 1.076 nan 8.190 nan 0.000 0.430 21 V N 2.492 122.520 119.914 0.190 0.000 2.638 21 V HA 0.993 5.107 4.120 -0.010 0.000 0.306 21 V C 0.507 176.564 176.094 -0.061 0.000 1.052 21 V CA 0.398 62.781 62.300 0.138 0.000 0.885 21 V CB 1.437 33.311 31.823 0.085 0.000 0.999 21 V HN 1.471 nan 8.190 nan 0.000 0.424 22 G N 1.392 109.943 108.800 -0.415 0.000 2.692 22 G HA2 0.850 4.804 3.960 -0.010 0.000 0.291 22 G HA3 0.850 4.804 3.960 -0.010 0.000 0.291 22 G C -0.256 174.312 174.900 -0.553 0.000 1.423 22 G CA 0.293 44.775 45.100 -1.030 0.000 0.843 22 G HN 1.634 nan 8.290 nan 0.000 0.486 23 G N -0.823 107.737 108.800 -0.401 0.000 2.627 23 G HA2 0.496 4.450 3.960 -0.010 0.000 0.214 23 G HA3 0.496 4.450 3.960 -0.010 0.000 0.214 23 G C -0.045 174.800 174.900 -0.092 0.000 1.331 23 G CA 0.375 45.369 45.100 -0.178 0.000 0.891 23 G HN 2.587 nan 8.290 nan 0.000 0.539 24 S N -1.352 114.314 115.700 -0.057 0.000 2.547 24 S HA 1.057 5.521 4.470 -0.010 0.000 0.270 24 S C 0.395 174.956 174.600 -0.066 0.000 1.150 24 S CA 0.671 58.850 58.200 -0.036 0.000 0.850 24 S CB 1.499 64.677 63.200 -0.037 0.000 1.118 24 S HN 3.265 nan 8.310 nan 0.000 0.461 25 G N 0.879 109.649 108.800 -0.049 0.000 2.422 25 G HA2 0.192 4.146 3.960 -0.010 0.000 0.607 25 G HA3 0.192 4.146 3.960 -0.010 0.000 0.607 25 G C -3.451 171.419 174.900 -0.049 0.000 1.270 25 G CA -0.611 44.422 45.100 -0.112 0.000 0.992 25 G HN 0.814 nan 8.290 nan 0.000 0.499 26 P HA 0.434 nan 4.420 nan 0.000 0.267 26 P C 0.282 177.667 177.300 0.143 0.000 1.201 26 P CA 0.799 63.965 63.100 0.110 0.000 0.775 26 P CB 0.512 32.352 31.700 0.233 0.000 0.854 27 A N 2.617 125.440 122.820 0.005 0.000 2.401 27 A HA 0.475 4.789 4.320 -0.010 0.000 0.259 27 A C -0.631 176.963 177.584 0.017 0.000 1.103 27 A CA 0.022 51.881 52.037 -0.297 0.000 0.789 27 A CB -0.441 18.048 19.000 -0.852 0.000 1.035 27 A HN 0.553 nan 8.150 nan 0.000 0.491 28 L N 3.149 124.332 121.223 -0.066 0.000 2.441 28 L HA 0.630 4.964 4.340 -0.010 0.000 0.270 28 L C -1.322 175.469 176.870 -0.131 0.000 0.973 28 L CA -0.564 54.262 54.840 -0.023 0.000 0.842 28 L CB 1.764 43.762 42.059 -0.102 0.000 1.239 28 L HN 0.639 nan 8.230 nan 0.000 0.406 29 L N 6.007 127.164 121.223 -0.111 0.000 2.272 29 L HA 0.621 4.955 4.340 -0.010 0.000 0.289 29 L C -1.463 175.266 176.870 -0.235 0.000 1.032 29 L CA -0.121 54.599 54.840 -0.201 0.000 0.810 29 L CB 1.162 43.060 42.059 -0.268 0.000 1.205 29 L HN 0.599 nan 8.230 nan 0.000 0.422 30 L N 6.703 127.700 121.223 -0.378 0.000 2.287 30 L HA 0.502 4.836 4.340 -0.010 0.000 0.287 30 L C -0.818 175.820 176.870 -0.386 0.000 1.022 30 L CA -0.515 53.887 54.840 -0.730 0.000 0.814 30 L CB 1.382 42.541 42.059 -1.500 0.000 1.217 30 L HN 0.542 nan 8.230 nan 0.000 0.420 31 L N 3.322 124.501 121.223 -0.072 0.000 2.325 31 L HA 0.410 4.744 4.340 -0.010 0.000 0.281 31 L C 0.011 177.139 176.870 0.431 0.000 1.004 31 L CA -0.890 54.049 54.840 0.165 0.000 0.823 31 L CB 1.563 43.631 42.059 0.015 0.000 1.236 31 L HN 0.646 nan 8.230 nan 0.000 0.415 32 H N 1.310 120.689 119.070 0.515 0.000 2.548 32 H HA 0.774 5.324 4.556 -0.010 0.000 0.366 32 H C 0.183 175.596 175.328 0.142 0.000 1.433 32 H CA -0.095 56.147 56.048 0.324 0.000 1.443 32 H CB 0.926 30.794 29.762 0.177 0.000 1.594 32 H HN 0.555 nan 8.280 nan 0.000 0.608 33 G N -0.989 107.939 108.800 0.212 0.000 3.247 33 G HA2 0.357 4.311 3.960 -0.010 0.000 0.226 33 G HA3 0.357 4.311 3.960 -0.010 0.000 0.226 33 G C -1.620 173.529 174.900 0.415 0.000 1.220 33 G CA -0.964 44.221 45.100 0.143 0.000 0.875 33 G HN 0.624 nan 8.290 nan 0.000 0.606 34 F N 2.238 122.400 119.950 0.354 0.000 2.404 34 F HA 0.646 5.166 4.527 -0.012 0.000 0.339 34 F C -1.926 174.202 175.800 0.547 0.000 1.105 34 F CA -2.516 55.803 58.000 0.532 0.000 1.087 34 F CB 2.597 41.995 39.000 0.663 0.000 1.143 34 F HN 0.100 nan 8.300 nan 0.000 0.491 35 P HA 0.235 nan 4.420 nan 0.000 0.203 35 P C -1.583 175.650 177.300 -0.112 0.000 1.874 35 P CA -0.024 62.731 63.100 -0.575 0.000 1.058 35 P CB 0.691 31.764 31.700 -1.047 0.000 1.848 36 Q N 1.542 121.342 119.800 -0.000 0.000 3.274 36 Q HA 0.505 4.839 4.340 -0.010 0.000 0.303 36 Q C -0.271 175.661 176.000 -0.113 0.000 1.005 36 Q CA -0.733 54.926 55.803 -0.239 0.000 0.831 36 Q CB 1.399 29.876 28.738 -0.435 0.000 1.538 36 Q HN 0.254 nan 8.270 nan 0.000 0.481 37 N N -1.653 116.892 118.700 -0.258 0.000 3.449 37 N HA 0.148 4.882 4.740 -0.010 0.000 0.312 37 N C 0.048 175.422 175.510 -0.228 0.000 1.582 37 N CA -0.628 52.013 53.050 -0.682 0.000 0.850 37 N CB -0.210 38.163 38.487 -0.190 0.000 1.822 37 N HN 0.478 nan 8.380 nan 0.000 0.577 38 L N -2.586 118.590 121.223 -0.079 0.000 2.349 38 L HA 0.147 4.481 4.340 -0.010 0.000 0.220 38 L C 1.215 178.211 176.870 0.211 0.000 1.130 38 L CA 1.582 56.528 54.840 0.177 0.000 0.791 38 L CB -1.452 40.617 42.059 0.016 0.000 0.918 38 L HN 0.618 nan 8.230 nan 0.000 0.444 39 H N 0.560 119.790 119.070 0.266 0.000 2.545 39 H HA 0.008 4.559 4.556 -0.009 0.000 0.282 39 H C 2.112 177.542 175.328 0.171 0.000 1.020 39 H CA 1.443 57.658 56.048 0.278 0.000 1.243 39 H CB -0.366 29.456 29.762 0.100 0.000 1.377 39 H HN 0.630 nan 8.280 nan 0.000 0.581 40 M N -1.888 117.809 119.600 0.161 0.000 2.549 40 M HA -0.065 4.409 4.480 -0.010 0.000 0.260 40 M C 0.554 176.654 176.300 -0.334 0.000 1.076 40 M CA 1.376 56.606 55.300 -0.115 0.000 1.090 40 M CB -0.108 32.203 32.600 -0.482 0.000 1.418 40 M HN 0.152 nan 8.290 nan 0.000 0.486 41 W N 0.394 121.790 121.300 0.160 0.000 3.239 41 W HA 0.543 5.199 4.660 -0.008 0.000 0.368 41 W C 2.115 178.605 176.519 -0.048 0.000 1.154 41 W CA -0.156 57.254 57.345 0.108 0.000 1.860 41 W CB -0.003 29.566 29.460 0.182 0.000 1.094 41 W HN 0.272 nan 8.180 nan 0.000 0.643 42 A N 0.900 123.629 122.820 -0.151 0.000 1.978 42 A HA -0.192 4.122 4.320 -0.010 0.000 0.220 42 A C 2.148 179.446 177.584 -0.477 0.000 1.170 42 A CA 1.486 52.999 52.037 -0.872 0.000 0.636 42 A CB -0.145 18.429 19.000 -0.710 0.000 0.810 42 A HN 0.087 nan 8.150 nan 0.000 0.448 43 R N -1.216 119.183 120.500 -0.169 0.000 2.146 43 R HA 0.155 4.489 4.340 -0.010 0.000 0.206 43 R C 2.035 178.362 176.300 0.045 0.000 1.049 43 R CA 1.042 57.099 56.100 -0.072 0.000 1.029 43 R CB -1.458 28.819 30.300 -0.038 0.000 0.949 43 R HN 0.378 nan 8.270 nan 0.000 0.471 44 V N 1.852 121.850 119.914 0.139 0.000 2.295 44 V HA -0.190 3.924 4.120 -0.010 0.000 0.246 44 V C 2.494 178.725 176.094 0.227 0.000 1.049 44 V CA 1.989 64.427 62.300 0.231 0.000 1.024 44 V CB -0.893 31.176 31.823 0.410 0.000 0.648 44 V HN 0.281 nan 8.190 nan 0.000 0.447 45 A N 0.575 123.548 122.820 0.256 0.000 1.865 45 A HA -0.146 4.168 4.320 -0.010 0.000 0.217 45 A C 0.563 178.383 177.584 0.393 0.000 1.191 45 A CA 2.215 54.437 52.037 0.308 0.000 0.623 45 A CB -1.967 17.250 19.000 0.362 0.000 0.826 45 A HN 0.536 nan 8.150 nan 0.000 0.444 46 P HA -0.103 nan 4.420 nan 0.000 0.218 46 P C 1.377 178.821 177.300 0.240 0.000 1.149 46 P CA 0.763 64.085 63.100 0.370 0.000 0.817 46 P CB -0.108 31.727 31.700 0.225 0.000 0.785 47 L N -1.556 119.777 121.223 0.182 0.000 2.056 47 L HA -0.128 4.206 4.340 -0.010 0.000 0.207 47 L C 2.243 179.210 176.870 0.163 0.000 1.078 47 L CA 1.317 56.246 54.840 0.148 0.000 0.749 47 L CB -0.850 41.288 42.059 0.132 0.000 0.901 47 L HN -0.031 nan 8.230 nan 0.000 0.433 48 L N -0.502 120.836 121.223 0.190 0.000 2.478 48 L HA -0.011 4.323 4.340 -0.010 0.000 0.223 48 L C 2.556 179.570 176.870 0.240 0.000 1.140 48 L CA 0.300 55.267 54.840 0.212 0.000 0.842 48 L CB -0.503 41.652 42.059 0.161 0.000 0.953 48 L HN 0.185 nan 8.230 nan 0.000 0.452 49 A N 1.166 124.111 122.820 0.208 0.000 2.216 49 A HA -0.153 4.161 4.320 -0.010 0.000 0.214 49 A C 1.878 179.497 177.584 0.058 0.000 1.160 49 A CA 1.261 53.374 52.037 0.127 0.000 0.725 49 A CB -0.575 18.473 19.000 0.080 0.000 0.784 49 A HN 0.636 nan 8.150 nan 0.000 0.472 50 N N -0.367 118.378 118.700 0.074 0.000 2.494 50 N HA -0.086 4.648 4.740 -0.010 0.000 0.182 50 N C 0.766 176.262 175.510 -0.024 0.000 1.076 50 N CA 1.259 54.324 53.050 0.025 0.000 0.908 50 N CB -0.141 38.369 38.487 0.038 0.000 0.967 50 N HN 0.662 nan 8.380 nan 0.000 0.449 51 E N -1.852 118.325 120.200 -0.038 0.000 2.665 51 E HA 0.160 4.504 4.350 -0.010 0.000 0.225 51 E C -0.793 175.446 176.600 -0.601 0.000 0.922 51 E CA -0.117 56.130 56.400 -0.255 0.000 1.242 51 E CB 0.648 30.201 29.700 -0.245 0.000 1.197 51 E HN 0.192 nan 8.360 nan 0.000 0.581 52 Y N -0.013 120.273 120.300 -0.023 0.000 2.545 52 Y HA 0.305 4.849 4.550 -0.010 0.000 0.348 52 Y C 0.007 175.873 175.900 -0.057 0.000 1.002 52 Y CA -0.928 57.150 58.100 -0.037 0.000 1.039 52 Y CB 1.999 40.436 38.460 -0.039 0.000 1.271 52 Y HN -0.320 nan 8.280 nan 0.000 0.467 53 T N 3.000 117.579 114.554 0.041 0.000 2.739 53 T HA 0.358 4.702 4.350 -0.010 0.000 0.298 53 T C -0.473 174.183 174.700 -0.073 0.000 0.929 53 T CA -0.402 61.670 62.100 -0.047 0.000 1.014 53 T CB -0.352 68.465 68.868 -0.084 0.000 0.914 53 T HN 0.274 nan 8.240 nan 0.000 0.509 54 V N 5.078 124.989 119.914 -0.006 0.000 2.383 54 V HA 0.342 4.456 4.120 -0.010 0.000 0.275 54 V C 0.195 176.328 176.094 0.064 0.000 1.036 54 V CA -0.707 61.623 62.300 0.050 0.000 0.889 54 V CB 1.321 33.273 31.823 0.215 0.000 0.985 54 V HN 0.601 nan 8.190 nan 0.000 0.459 55 V N 4.284 124.167 119.914 -0.051 0.000 2.384 55 V HA 0.367 4.481 4.120 -0.010 0.000 0.287 55 V C -0.147 175.889 176.094 -0.096 0.000 1.020 55 V CA -0.403 61.866 62.300 -0.052 0.000 0.850 55 V CB 1.532 33.282 31.823 -0.123 0.000 0.987 55 V HN 0.983 nan 8.190 nan 0.000 0.436 56 C N 4.885 124.136 119.300 -0.081 0.000 2.298 56 C HA 0.899 5.353 4.460 -0.010 0.000 0.323 56 C C 0.620 175.578 174.990 -0.054 0.000 1.284 56 C CA -0.633 58.330 59.018 -0.093 0.000 1.577 56 C CB 0.231 27.933 27.740 -0.064 0.000 2.249 56 C HN 0.998 nan 8.230 nan 0.000 0.497 57 A N 2.645 125.484 122.820 0.032 0.000 2.380 57 A HA 0.763 5.077 4.320 -0.010 0.000 0.315 57 A C -1.048 176.667 177.584 0.218 0.000 1.101 57 A CA -0.406 51.672 52.037 0.068 0.000 0.771 57 A CB 0.781 19.795 19.000 0.024 0.000 1.287 57 A HN 0.774 nan 8.150 nan 0.000 0.436 58 D N 1.441 121.959 120.400 0.196 0.000 2.225 58 D HA 0.419 5.053 4.640 -0.010 0.000 0.248 58 D C 0.059 176.570 176.300 0.352 0.000 1.096 58 D CA 0.241 54.437 54.000 0.326 0.000 0.863 58 D CB 1.205 42.125 40.800 0.200 0.000 1.156 58 D HN 0.426 nan 8.370 nan 0.000 0.450 59 L N 1.872 123.390 121.223 0.492 0.000 2.452 59 L HA 0.196 4.530 4.340 -0.010 0.000 0.267 59 L C 1.197 178.304 176.870 0.394 0.000 1.188 59 L CA -0.566 54.433 54.840 0.264 0.000 0.821 59 L CB 0.397 42.468 42.059 0.020 0.000 1.102 59 L HN 0.298 nan 8.230 nan 0.000 0.470 60 R N 1.116 121.786 120.500 0.284 0.000 2.585 60 R HA 0.295 4.629 4.340 -0.010 0.000 0.275 60 R C 0.738 177.344 176.300 0.509 0.000 1.018 60 R CA 0.465 56.727 56.100 0.269 0.000 1.072 60 R CB 0.084 30.422 30.300 0.064 0.000 0.953 60 R HN 0.848 nan 8.270 nan 0.000 0.419 61 G N 0.957 110.021 108.800 0.441 0.000 2.194 61 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.236 61 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.236 61 G C -0.571 174.372 174.900 0.072 0.000 0.987 61 G CA 0.192 45.499 45.100 0.345 0.000 0.635 61 G HN 0.644 nan 8.290 nan 0.000 0.520 62 Y N -0.507 119.943 120.300 0.250 0.000 2.602 62 Y HA 0.540 5.084 4.550 -0.010 0.000 0.342 62 Y C 1.414 177.392 175.900 0.129 0.000 1.029 62 Y CA -0.017 58.210 58.100 0.212 0.000 1.080 62 Y CB 1.472 40.136 38.460 0.341 0.000 1.284 62 Y HN 0.994 nan 8.280 nan 0.000 0.485 63 G N 1.045 109.976 108.800 0.219 0.000 2.651 63 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.315 63 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.315 63 G C 1.067 176.037 174.900 0.116 0.000 1.258 63 G CA 0.453 45.629 45.100 0.127 0.000 1.002 63 G HN 1.398 nan 8.290 nan 0.000 0.551 64 G N -0.127 108.739 108.800 0.110 0.000 3.233 64 G HA2 0.492 4.446 3.960 -0.010 0.000 0.234 64 G HA3 0.492 4.446 3.960 -0.010 0.000 0.234 64 G C 0.676 175.634 174.900 0.096 0.000 1.137 64 G CA 1.329 46.484 45.100 0.090 0.000 0.763 64 G HN 0.834 nan 8.290 nan 0.000 0.549 65 S N 0.144 115.922 115.700 0.130 0.000 2.645 65 S HA 0.452 4.916 4.470 -0.010 0.000 0.266 65 S C 0.750 175.424 174.600 0.123 0.000 1.258 65 S CA -0.452 57.823 58.200 0.126 0.000 0.990 65 S CB 1.177 64.475 63.200 0.163 0.000 0.967 65 S HN 0.244 nan 8.310 nan 0.000 0.556 66 S N 1.367 117.127 115.700 0.100 0.000 2.563 66 S HA 0.086 4.550 4.470 -0.010 0.000 0.284 66 S C -0.020 174.660 174.600 0.133 0.000 1.331 66 S CA 0.088 58.344 58.200 0.094 0.000 1.047 66 S CB 0.051 63.286 63.200 0.060 0.000 0.859 66 S HN 0.468 nan 8.310 nan 0.000 0.514 67 K N 2.423 122.912 120.400 0.149 0.000 2.842 67 K HA 0.261 4.575 4.320 -0.010 0.000 0.176 67 K C -2.628 174.124 176.600 0.254 0.000 1.080 67 K CA -1.365 55.061 56.287 0.231 0.000 0.954 67 K CB 0.811 33.426 32.500 0.192 0.000 1.203 67 K HN 0.419 nan 8.250 nan 0.000 0.611 68 P HA 0.013 nan 4.420 nan 0.000 0.270 68 P C 0.152 177.670 177.300 0.364 0.000 1.223 68 P CA -0.399 62.821 63.100 0.200 0.000 0.785 68 P CB 0.763 32.502 31.700 0.066 0.000 0.923 69 V N 1.374 121.462 119.914 0.290 0.000 2.637 69 V HA 0.217 4.331 4.120 -0.010 0.000 0.296 69 V C 1.496 177.849 176.094 0.432 0.000 1.046 69 V CA 0.316 62.847 62.300 0.385 0.000 1.066 69 V CB 0.281 32.204 31.823 0.168 0.000 0.968 69 V HN 0.831 nan 8.190 nan 0.000 0.483 70 G N 3.572 112.712 108.800 0.568 0.000 2.398 70 G HA2 0.454 4.408 3.960 -0.010 0.000 0.246 70 G HA3 0.454 4.408 3.960 -0.010 0.000 0.246 70 G C 0.261 175.307 174.900 0.243 0.000 1.289 70 G CA 0.225 45.547 45.100 0.371 0.000 0.869 70 G HN 1.170 nan 8.290 nan 0.000 0.543 71 A N 3.734 126.659 122.820 0.174 0.000 2.313 71 A HA 0.582 4.896 4.320 -0.010 0.000 0.261 71 A C -0.721 176.846 177.584 -0.029 0.000 1.090 71 A CA -1.040 51.034 52.037 0.060 0.000 0.807 71 A CB 0.605 19.619 19.000 0.024 0.000 1.055 71 A HN 0.472 nan 8.150 nan 0.000 0.492 72 P HA -0.145 nan 4.420 nan 0.000 0.218 72 P C 0.381 177.413 177.300 -0.447 0.000 1.148 72 P CA 1.730 64.729 63.100 -0.169 0.000 0.822 72 P CB 0.047 31.691 31.700 -0.093 0.000 0.784 73 D N -3.068 117.107 120.400 -0.375 0.000 2.328 73 D HA -0.095 4.539 4.640 -0.010 0.000 0.221 73 D C 0.368 176.408 176.300 -0.433 0.000 1.072 73 D CA -0.104 53.636 54.000 -0.434 0.000 0.850 73 D CB -1.091 39.610 40.800 -0.165 0.000 0.922 73 D HN 0.245 nan 8.370 nan 0.000 0.516 74 H N -1.153 117.931 119.070 0.023 0.000 3.366 74 H HA -0.219 4.331 4.556 -0.010 0.000 0.233 74 H C 1.511 176.862 175.328 0.039 0.000 1.102 74 H CA 0.782 56.852 56.048 0.036 0.000 1.184 74 H CB -2.004 27.750 29.762 -0.013 0.000 1.216 74 H HN 0.438 nan 8.280 nan 0.000 0.317 75 A N 1.518 124.375 122.820 0.061 0.000 2.019 75 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 75 A C 2.183 179.777 177.584 0.016 0.000 1.164 75 A CA 1.591 53.649 52.037 0.035 0.000 0.644 75 A CB -0.345 18.659 19.000 0.006 0.000 0.805 75 A HN 0.663 nan 8.150 nan 0.000 0.449 76 N N -1.776 116.931 118.700 0.012 0.000 2.571 76 N HA -0.074 4.660 4.740 -0.010 0.000 0.189 76 N C 0.124 175.459 175.510 -0.293 0.000 1.154 76 N CA 0.682 53.667 53.050 -0.108 0.000 0.907 76 N CB -0.541 37.874 38.487 -0.119 0.000 0.977 76 N HN 0.586 nan 8.380 nan 0.000 0.449 77 Y N 0.397 120.677 120.300 -0.033 0.000 2.707 77 Y HA 0.242 4.787 4.550 -0.008 0.000 0.249 77 Y C 0.777 176.562 175.900 -0.192 0.000 1.166 77 Y CA -0.781 57.267 58.100 -0.086 0.000 1.184 77 Y CB 0.225 38.624 38.460 -0.102 0.000 1.240 77 Y HN 0.059 nan 8.280 nan 0.000 0.547 78 S N -1.207 114.455 115.700 -0.062 0.000 2.600 78 S HA 0.052 4.516 4.470 -0.010 0.000 0.265 78 S C 0.801 175.301 174.600 -0.167 0.000 1.325 78 S CA -0.421 57.692 58.200 -0.146 0.000 1.002 78 S CB 0.407 63.587 63.200 -0.033 0.000 0.921 78 S HN 0.211 nan 8.310 nan 0.000 0.554 79 F N 0.450 120.419 119.950 0.032 0.000 2.365 79 F HA 0.124 4.644 4.527 -0.011 0.000 0.300 79 F C 2.594 178.410 175.800 0.026 0.000 1.090 79 F CA 0.915 58.930 58.000 0.024 0.000 1.408 79 F CB -0.611 38.398 39.000 0.014 0.000 1.060 79 F HN 0.667 nan 8.300 nan 0.000 0.534 80 R N 0.665 121.258 120.500 0.155 0.000 2.066 80 R HA -0.112 4.222 4.340 -0.010 0.000 0.232 80 R C 2.335 178.688 176.300 0.089 0.000 1.131 80 R CA 1.434 57.597 56.100 0.106 0.000 0.955 80 R CB -0.457 29.882 30.300 0.065 0.000 0.851 80 R HN 0.179 nan 8.270 nan 0.000 0.432 81 A N 0.858 123.705 122.820 0.047 0.000 1.898 81 A HA -0.125 4.189 4.320 -0.010 0.000 0.216 81 A C 2.220 179.822 177.584 0.029 0.000 1.181 81 A CA 1.557 53.603 52.037 0.014 0.000 0.620 81 A CB -0.423 18.548 19.000 -0.047 0.000 0.819 81 A HN 0.391 nan 8.150 nan 0.000 0.442 82 M N -0.387 119.246 119.600 0.055 0.000 2.159 82 M HA -0.108 4.366 4.480 -0.010 0.000 0.263 82 M C 2.450 178.817 176.300 0.111 0.000 1.063 82 M CA 1.393 56.748 55.300 0.092 0.000 1.110 82 M CB -0.357 32.338 32.600 0.159 0.000 1.374 82 M HN 0.460 nan 8.290 nan 0.000 0.411 83 A N -0.686 122.218 122.820 0.140 0.000 1.898 83 A HA -0.145 4.169 4.320 -0.010 0.000 0.216 83 A C 2.260 179.920 177.584 0.126 0.000 1.181 83 A CA 1.997 54.119 52.037 0.142 0.000 0.620 83 A CB -0.897 18.201 19.000 0.164 0.000 0.819 83 A HN 0.438 nan 8.150 nan 0.000 0.442 84 S N -0.011 115.757 115.700 0.114 0.000 2.370 84 S HA -0.217 4.247 4.470 -0.010 0.000 0.226 84 S C 1.667 176.294 174.600 0.045 0.000 1.033 84 S CA 1.851 60.102 58.200 0.086 0.000 1.011 84 S CB -0.574 62.672 63.200 0.078 0.000 0.852 84 S HN 0.577 nan 8.310 nan 0.000 0.457 85 D N 0.928 121.351 120.400 0.039 0.000 2.104 85 D HA -0.101 4.533 4.640 -0.010 0.000 0.194 85 D C 2.294 178.604 176.300 0.017 0.000 0.994 85 D CA 1.146 55.160 54.000 0.023 0.000 0.830 85 D CB -0.445 40.372 40.800 0.028 0.000 0.959 85 D HN 0.484 nan 8.370 nan 0.000 0.452 86 Q N 0.152 119.968 119.800 0.027 0.000 2.172 86 Q HA -0.070 4.264 4.340 -0.010 0.000 0.200 86 Q C 2.226 178.196 176.000 -0.050 0.000 0.964 86 Q CA 0.572 56.366 55.803 -0.014 0.000 0.855 86 Q CB -0.224 28.513 28.738 -0.002 0.000 0.918 86 Q HN 0.372 nan 8.270 nan 0.000 0.444 87 R N 1.074 121.599 120.500 0.042 0.000 2.092 87 R HA -0.162 4.172 4.340 -0.010 0.000 0.231 87 R C 1.958 178.276 176.300 0.031 0.000 1.119 87 R CA 1.537 57.704 56.100 0.112 0.000 0.970 87 R CB 0.044 30.434 30.300 0.150 0.000 0.864 87 R HN 0.059 nan 8.270 nan 0.000 0.440 88 E N 0.593 120.793 120.200 -0.001 0.000 2.152 88 E HA -0.164 4.180 4.350 -0.010 0.000 0.192 88 E C 1.815 178.405 176.600 -0.016 0.000 0.983 88 E CA 0.906 57.300 56.400 -0.010 0.000 0.818 88 E CB -0.249 29.443 29.700 -0.013 0.000 0.758 88 E HN 0.355 nan 8.360 nan 0.000 0.467 89 L N -0.084 121.121 121.223 -0.030 0.000 1.989 89 L HA -0.162 4.172 4.340 -0.010 0.000 0.211 89 L C 2.037 178.885 176.870 -0.036 0.000 1.071 89 L CA 1.923 56.742 54.840 -0.035 0.000 0.749 89 L CB -0.559 41.473 42.059 -0.045 0.000 0.890 89 L HN 0.188 nan 8.230 nan 0.000 0.431 90 M N -0.537 119.002 119.600 -0.102 0.000 2.108 90 M HA -0.198 4.276 4.480 -0.010 0.000 0.261 90 M C 2.482 178.837 176.300 0.091 0.000 1.066 90 M CA 1.637 56.901 55.300 -0.061 0.000 1.107 90 M CB -1.415 30.862 32.600 -0.539 0.000 1.356 90 M HN 0.384 nan 8.290 nan 0.000 0.406 91 R N -0.321 120.214 120.500 0.059 0.000 2.081 91 R HA -0.121 4.213 4.340 -0.010 0.000 0.235 91 R C 1.897 178.182 176.300 -0.024 0.000 1.131 91 R CA 1.950 58.077 56.100 0.046 0.000 0.960 91 R CB -0.179 30.141 30.300 0.034 0.000 0.856 91 R HN 0.319 nan 8.270 nan 0.000 0.436 92 T N 1.389 115.926 114.554 -0.028 0.000 2.867 92 T HA -0.059 4.285 4.350 -0.010 0.000 0.268 92 T C 1.600 176.246 174.700 -0.090 0.000 1.057 92 T CA 0.954 63.025 62.100 -0.049 0.000 1.136 92 T CB -0.019 68.832 68.868 -0.029 0.000 0.874 92 T HN 0.213 nan 8.240 nan 0.000 0.466 93 L N 0.318 121.490 121.223 -0.085 0.000 2.610 93 L HA 0.229 4.563 4.340 -0.010 0.000 0.232 93 L C 1.908 178.443 176.870 -0.559 0.000 1.149 93 L CA 0.470 55.212 54.840 -0.163 0.000 0.872 93 L CB -0.316 41.791 42.059 0.081 0.000 0.992 93 L HN 0.519 nan 8.230 nan 0.000 0.447 94 G N -0.558 107.963 108.800 -0.464 0.000 2.163 94 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.213 94 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.213 94 G C -0.091 174.476 174.900 -0.556 0.000 0.991 94 G CA -0.629 44.123 45.100 -0.579 0.000 0.653 94 G HN 0.164 nan 8.290 nan 0.000 0.518 95 F N 1.251 121.221 119.950 0.033 0.000 2.403 95 F HA 0.561 5.082 4.527 -0.010 0.000 0.355 95 F C 1.113 177.008 175.800 0.159 0.000 1.119 95 F CA -1.080 56.975 58.000 0.091 0.000 1.007 95 F CB 1.470 40.536 39.000 0.111 0.000 1.194 95 F HN 0.038 nan 8.300 nan 0.000 0.443 96 E N 2.126 122.475 120.200 0.248 0.000 2.285 96 E HA 0.054 4.398 4.350 -0.010 0.000 0.194 96 E C 0.249 176.946 176.600 0.162 0.000 0.997 96 E CA 0.694 57.200 56.400 0.177 0.000 0.845 96 E CB 0.406 30.151 29.700 0.075 0.000 0.782 96 E HN 0.528 nan 8.360 nan 0.000 0.491 97 R N -0.083 120.515 120.500 0.164 0.000 2.725 97 R HA 0.479 4.813 4.340 -0.010 0.000 0.277 97 R C -1.095 175.201 176.300 -0.007 0.000 0.987 97 R CA -0.634 55.396 56.100 -0.116 0.000 0.901 97 R CB 1.618 31.830 30.300 -0.147 0.000 1.207 97 R HN -0.110 nan 8.270 nan 0.000 0.463 98 F N -2.236 117.638 119.950 -0.126 0.000 2.741 98 F HA 0.433 4.954 4.527 -0.010 0.000 0.311 98 F C -0.672 174.954 175.800 -0.291 0.000 1.149 98 F CA -1.378 56.502 58.000 -0.200 0.000 0.930 98 F CB 0.924 39.846 39.000 -0.131 0.000 1.312 98 F HN 0.253 nan 8.300 nan 0.000 0.450 99 H N 1.304 120.453 119.070 0.131 0.000 2.562 99 H HA 0.642 5.192 4.556 -0.010 0.000 0.352 99 H C -1.115 174.297 175.328 0.140 0.000 1.125 99 H CA -0.342 55.734 56.048 0.048 0.000 1.379 99 H CB 2.194 31.934 29.762 -0.036 0.000 1.464 99 H HN 0.611 nan 8.280 nan 0.000 0.563 100 L N 2.634 123.976 121.223 0.198 0.000 2.410 100 L HA 0.360 4.694 4.340 -0.010 0.000 0.270 100 L C -1.293 175.616 176.870 0.065 0.000 0.983 100 L CA -0.612 54.321 54.840 0.154 0.000 0.822 100 L CB 1.823 43.996 42.059 0.189 0.000 1.285 100 L HN 0.308 nan 8.230 nan 0.000 0.409 101 V N 3.891 123.792 119.914 -0.022 0.000 2.531 101 V HA 0.904 5.018 4.120 -0.010 0.000 0.301 101 V C 0.152 176.230 176.094 -0.027 0.000 1.034 101 V CA -0.242 62.033 62.300 -0.043 0.000 0.865 101 V CB 1.606 33.347 31.823 -0.136 0.000 0.995 101 V HN 0.924 nan 8.190 nan 0.000 0.424 102 G N 2.106 110.941 108.800 0.059 0.000 2.662 102 G HA2 0.561 4.515 3.960 -0.010 0.000 0.302 102 G HA3 0.561 4.515 3.960 -0.010 0.000 0.302 102 G C -1.523 173.492 174.900 0.190 0.000 1.389 102 G CA -0.425 44.751 45.100 0.127 0.000 0.998 102 G HN 0.759 nan 8.290 nan 0.000 0.502 103 H N 2.348 121.518 119.070 0.166 0.000 2.469 103 H HA 0.339 4.888 4.556 -0.011 0.000 0.342 103 H C 0.392 175.728 175.328 0.014 0.000 1.115 103 H CA 0.321 56.386 56.048 0.029 0.000 1.204 103 H CB 1.844 31.556 29.762 -0.085 0.000 1.492 103 H HN 0.805 nan 8.280 nan 0.000 0.499 104 D N 2.220 122.249 120.400 -0.619 0.000 3.608 104 D HA -0.298 4.336 4.640 -0.010 0.000 0.152 104 D C 1.261 177.502 176.300 -0.097 0.000 0.971 104 D CA 1.407 55.219 54.000 -0.313 0.000 1.072 104 D CB -0.124 40.438 40.800 -0.397 0.000 0.507 104 D HN 0.674 nan 8.370 nan 0.000 0.520 105 R N 0.566 121.052 120.500 -0.024 0.000 2.127 105 R HA -0.058 4.276 4.340 -0.010 0.000 0.238 105 R C 2.321 178.553 176.300 -0.113 0.000 1.134 105 R CA 1.766 57.846 56.100 -0.033 0.000 0.975 105 R CB -1.324 28.995 30.300 0.031 0.000 0.865 105 R HN 0.543 nan 8.270 nan 0.000 0.447 106 G N 0.250 108.976 108.800 -0.123 0.000 2.422 106 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.218 106 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.218 106 G C 1.577 176.444 174.900 -0.054 0.000 1.140 106 G CA 0.733 45.779 45.100 -0.091 0.000 0.775 106 G HN 0.469 nan 8.290 nan 0.000 0.545 107 G N 0.417 109.184 108.800 -0.055 0.000 2.421 107 G HA2 -0.091 3.863 3.960 -0.010 0.000 0.217 107 G HA3 -0.091 3.863 3.960 -0.010 0.000 0.217 107 G C 1.917 176.767 174.900 -0.083 0.000 1.143 107 G CA 0.445 45.518 45.100 -0.046 0.000 0.784 107 G HN 0.425 nan 8.290 nan 0.000 0.541 108 R N -0.127 120.227 120.500 -0.243 0.000 2.092 108 R HA -0.005 4.329 4.340 -0.010 0.000 0.231 108 R C 2.776 178.742 176.300 -0.557 0.000 1.119 108 R CA 1.544 57.326 56.100 -0.529 0.000 0.970 108 R CB -0.586 28.967 30.300 -1.245 0.000 0.864 108 R HN 0.232 nan 8.270 nan 0.000 0.440 109 T N 0.056 114.375 114.554 -0.391 0.000 2.746 109 T HA -0.120 4.224 4.350 -0.010 0.000 0.267 109 T C 1.923 176.633 174.700 0.016 0.000 1.039 109 T CA 1.532 63.606 62.100 -0.043 0.000 1.142 109 T CB -0.489 68.426 68.868 0.078 0.000 0.866 109 T HN 0.533 nan 8.240 nan 0.000 0.444 110 G N 0.167 108.974 108.800 0.011 0.000 2.422 110 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.218 110 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.218 110 G C 1.263 176.227 174.900 0.107 0.000 1.146 110 G CA 0.972 46.110 45.100 0.063 0.000 0.769 110 G HN 0.662 nan 8.290 nan 0.000 0.547 111 H N 0.199 119.255 119.070 -0.023 0.000 2.293 111 H HA -0.096 4.454 4.556 -0.010 0.000 0.300 111 H C 2.778 178.123 175.328 0.028 0.000 1.082 111 H CA 1.390 57.452 56.048 0.023 0.000 1.308 111 H CB 0.199 30.017 29.762 0.094 0.000 1.375 111 H HN 0.230 nan 8.280 nan 0.000 0.495 112 R N 1.059 121.533 120.500 -0.043 0.000 2.096 112 R HA -0.127 4.207 4.340 -0.010 0.000 0.235 112 R C 2.517 178.827 176.300 0.017 0.000 1.127 112 R CA 1.768 57.826 56.100 -0.070 0.000 0.968 112 R CB -0.840 29.477 30.300 0.029 0.000 0.861 112 R HN 0.489 nan 8.270 nan 0.000 0.440 113 M N -0.748 118.900 119.600 0.081 0.000 2.159 113 M HA -0.074 4.400 4.480 -0.010 0.000 0.263 113 M C 1.853 178.208 176.300 0.091 0.000 1.063 113 M CA 2.004 57.381 55.300 0.129 0.000 1.110 113 M CB -0.138 32.565 32.600 0.172 0.000 1.374 113 M HN 0.274 nan 8.290 nan 0.000 0.411 114 A N 0.320 123.183 122.820 0.072 0.000 1.969 114 A HA -0.093 4.221 4.320 -0.010 0.000 0.218 114 A C 1.958 179.553 177.584 0.018 0.000 1.169 114 A CA 1.144 53.209 52.037 0.046 0.000 0.635 114 A CB -0.767 18.274 19.000 0.069 0.000 0.810 114 A HN 0.572 nan 8.150 nan 0.000 0.445 115 L N -0.768 120.454 121.223 -0.001 0.000 2.109 115 L HA -0.125 4.209 4.340 -0.010 0.000 0.207 115 L C 1.826 178.633 176.870 -0.105 0.000 1.086 115 L CA 1.243 56.051 54.840 -0.052 0.000 0.760 115 L CB -0.412 41.585 42.059 -0.104 0.000 0.910 115 L HN 0.262 nan 8.230 nan 0.000 0.437 116 D N -1.397 118.921 120.400 -0.137 0.000 2.194 116 D HA -0.059 4.575 4.640 -0.010 0.000 0.204 116 D C 0.398 176.327 176.300 -0.619 0.000 0.964 116 D CA 1.214 55.017 54.000 -0.328 0.000 0.846 116 D CB 0.102 40.730 40.800 -0.286 0.000 0.962 116 D HN 0.379 nan 8.370 nan 0.000 0.490 117 H N -0.992 118.077 119.070 -0.001 0.000 2.514 117 H HA 0.159 4.708 4.556 -0.010 0.000 0.226 117 H C -1.738 173.566 175.328 -0.040 0.000 1.421 117 H CA -1.046 54.995 56.048 -0.011 0.000 1.394 117 H CB 1.551 31.318 29.762 0.009 0.000 1.701 117 H HN -0.044 nan 8.280 nan 0.000 0.515 118 P HA -0.200 nan 4.420 nan 0.000 0.217 118 P C 0.555 177.829 177.300 -0.043 0.000 1.148 118 P CA 1.254 64.342 63.100 -0.020 0.000 0.828 118 P CB 0.634 32.319 31.700 -0.024 0.000 0.783 119 D N -0.644 119.741 120.400 -0.024 0.000 2.269 119 D HA -0.039 4.595 4.640 -0.010 0.000 0.208 119 D C 1.939 178.168 176.300 -0.119 0.000 0.963 119 D CA 0.874 54.842 54.000 -0.054 0.000 0.864 119 D CB -0.400 40.388 40.800 -0.021 0.000 0.936 119 D HN 0.168 nan 8.370 nan 0.000 0.505 120 S N -0.458 115.158 115.700 -0.141 0.000 2.470 120 S HA 0.041 4.505 4.470 -0.010 0.000 0.225 120 S C 0.908 175.077 174.600 -0.718 0.000 1.006 120 S CA 0.019 58.018 58.200 -0.335 0.000 0.934 120 S CB 0.738 63.811 63.200 -0.212 0.000 0.778 120 S HN -0.005 nan 8.310 nan 0.000 0.517 121 V N 3.183 122.819 119.914 -0.464 0.000 2.318 121 V HA 0.266 4.380 4.120 -0.010 0.000 0.271 121 V C 0.862 176.767 176.094 -0.315 0.000 1.030 121 V CA -0.173 61.849 62.300 -0.463 0.000 0.844 121 V CB 0.970 32.667 31.823 -0.210 0.000 1.015 121 V HN 0.342 nan 8.190 nan 0.000 0.460 122 L N 3.233 124.216 121.223 -0.400 0.000 2.156 122 L HA 0.042 4.376 4.340 -0.010 0.000 0.208 122 L C 0.993 177.792 176.870 -0.119 0.000 1.095 122 L CA 1.085 55.733 54.840 -0.321 0.000 0.770 122 L CB -0.031 41.634 42.059 -0.656 0.000 0.914 122 L HN 0.844 nan 8.230 nan 0.000 0.439 123 S N -1.213 114.477 115.700 -0.016 0.000 2.565 123 S HA 0.606 5.070 4.470 -0.010 0.000 0.269 123 S C -1.272 173.425 174.600 0.162 0.000 1.153 123 S CA -0.905 57.385 58.200 0.151 0.000 0.835 123 S CB 2.386 65.731 63.200 0.242 0.000 1.122 123 S HN -0.027 nan 8.310 nan 0.000 0.462 124 L N 1.313 122.645 121.223 0.181 0.000 2.439 124 L HA 0.893 5.227 4.340 -0.010 0.000 0.270 124 L C -0.759 176.076 176.870 -0.058 0.000 0.972 124 L CA -0.356 54.517 54.840 0.055 0.000 0.836 124 L CB 1.484 43.530 42.059 -0.021 0.000 1.255 124 L HN 1.226 nan 8.230 nan 0.000 0.404 125 A N 4.993 127.767 122.820 -0.076 0.000 2.287 125 A HA 0.725 5.039 4.320 -0.010 0.000 0.317 125 A C -0.876 176.614 177.584 -0.158 0.000 1.220 125 A CA -0.374 51.533 52.037 -0.217 0.000 0.835 125 A CB 1.185 20.119 19.000 -0.109 0.000 1.180 125 A HN 1.107 nan 8.150 nan 0.000 0.500 126 V N 1.227 120.972 119.914 -0.281 0.000 2.347 126 V HA 0.689 4.803 4.120 -0.010 0.000 0.280 126 V C -0.763 175.273 176.094 -0.097 0.000 1.021 126 V CA -0.745 61.408 62.300 -0.244 0.000 0.847 126 V CB 0.596 32.088 31.823 -0.551 0.000 0.990 126 V HN 0.558 nan 8.190 nan 0.000 0.444 127 L N 4.202 125.448 121.223 0.040 0.000 2.265 127 L HA 0.543 4.877 4.340 -0.010 0.000 0.289 127 L C 0.515 177.490 176.870 0.174 0.000 1.033 127 L CA 0.369 55.292 54.840 0.139 0.000 0.814 127 L CB 0.405 42.543 42.059 0.133 0.000 1.203 127 L HN 0.934 nan 8.230 nan 0.000 0.423 128 D N 2.762 123.322 120.400 0.267 0.000 2.697 128 D HA -0.224 4.410 4.640 -0.010 0.000 0.235 128 D C -0.706 175.785 176.300 0.317 0.000 1.167 128 D CA 1.250 55.451 54.000 0.335 0.000 0.656 128 D CB -0.575 40.470 40.800 0.408 0.000 1.025 128 D HN 0.462 nan 8.370 nan 0.000 0.419 129 I N -2.533 118.203 120.570 0.276 0.000 2.769 129 I HA 0.670 4.834 4.170 -0.010 0.000 0.298 129 I C 0.036 176.385 176.117 0.387 0.000 1.128 129 I CA -1.519 59.944 61.300 0.271 0.000 1.031 129 I CB 1.943 40.081 38.000 0.231 0.000 1.235 129 I HN 0.013 nan 8.210 nan 0.000 0.423 130 I N 0.912 121.539 120.570 0.096 0.000 2.750 130 I HA 0.771 4.935 4.170 -0.010 0.000 0.308 130 I C -2.633 173.290 176.117 -0.322 0.000 1.016 130 I CA -2.614 58.589 61.300 -0.162 0.000 1.098 130 I CB 1.326 39.010 38.000 -0.528 0.000 1.279 130 I HN 0.308 nan 8.210 nan 0.000 0.454 131 P HA 0.038 nan 4.420 nan 0.000 0.263 131 P C 0.446 177.649 177.300 -0.163 0.000 1.175 131 P CA 0.142 62.962 63.100 -0.467 0.000 0.761 131 P CB 0.404 31.707 31.700 -0.661 0.000 0.794 132 T N 1.301 115.901 114.554 0.077 0.000 2.699 132 T HA -0.259 4.085 4.350 -0.010 0.000 0.268 132 T C 1.376 176.278 174.700 0.337 0.000 1.036 132 T CA 1.600 63.865 62.100 0.275 0.000 1.147 132 T CB -0.992 68.120 68.868 0.407 0.000 0.862 132 T HN 0.460 nan 8.240 nan 0.000 0.446 133 Y N 1.718 122.091 120.300 0.122 0.000 2.145 133 Y HA -0.174 4.371 4.550 -0.009 0.000 0.286 133 Y C 2.332 178.318 175.900 0.143 0.000 1.145 133 Y CA 0.902 59.064 58.100 0.103 0.000 1.148 133 Y CB -0.527 37.852 38.460 -0.136 0.000 0.981 133 Y HN -0.008 nan 8.280 nan 0.000 0.507 134 V N 0.166 120.093 119.914 0.022 0.000 2.358 134 V HA -0.351 3.763 4.120 -0.010 0.000 0.246 134 V C 2.429 178.375 176.094 -0.246 0.000 1.047 134 V CA 1.919 64.132 62.300 -0.144 0.000 1.035 134 V CB -0.658 30.967 31.823 -0.330 0.000 0.658 134 V HN 0.438 nan 8.190 nan 0.000 0.452 135 M N -1.117 118.250 119.600 -0.388 0.000 2.144 135 M HA -0.196 4.278 4.480 -0.010 0.000 0.260 135 M C 2.117 178.200 176.300 -0.362 0.000 1.067 135 M CA 2.136 57.074 55.300 -0.603 0.000 1.095 135 M CB -1.030 30.950 32.600 -1.033 0.000 1.365 135 M HN 0.366 nan 8.290 nan 0.000 0.406 136 F N -0.330 119.620 119.950 0.001 0.000 2.317 136 F HA -0.020 4.501 4.527 -0.011 0.000 0.290 136 F C 2.483 178.285 175.800 0.004 0.000 1.075 136 F CA 0.894 58.933 58.000 0.065 0.000 1.380 136 F CB -0.681 38.364 39.000 0.076 0.000 1.093 136 F HN 0.099 nan 8.300 nan 0.000 0.524 137 E N 0.934 121.225 120.200 0.151 0.000 2.150 137 E HA -0.163 4.181 4.350 -0.010 0.000 0.193 137 E C 0.987 177.624 176.600 0.060 0.000 0.985 137 E CA 1.390 57.801 56.400 0.018 0.000 0.814 137 E CB -0.220 29.307 29.700 -0.289 0.000 0.752 137 E HN 0.408 nan 8.360 nan 0.000 0.466 138 E N -0.158 120.087 120.200 0.076 0.000 2.496 138 E HA 0.111 4.455 4.350 -0.010 0.000 0.200 138 E C -0.559 176.136 176.600 0.158 0.000 1.016 138 E CA -0.319 56.160 56.400 0.132 0.000 0.962 138 E CB 1.078 30.898 29.700 0.200 0.000 1.071 138 E HN 0.030 nan 8.360 nan 0.000 0.457 139 V N 2.505 122.496 119.914 0.129 0.000 2.843 139 V HA 0.001 4.115 4.120 -0.010 0.000 0.305 139 V C -0.204 175.943 176.094 0.088 0.000 1.065 139 V CA 0.454 62.831 62.300 0.128 0.000 1.116 139 V CB 0.796 32.708 31.823 0.148 0.000 0.968 139 V HN 0.335 nan 8.190 nan 0.000 0.487 140 D N 4.279 124.728 120.400 0.082 0.000 2.798 140 D HA 0.286 4.920 4.640 -0.010 0.000 0.308 140 D C 0.767 177.048 176.300 -0.031 0.000 1.187 140 D CA -0.339 53.679 54.000 0.031 0.000 1.033 140 D CB 0.707 41.553 40.800 0.076 0.000 1.445 140 D HN 0.446 nan 8.370 nan 0.000 0.550 141 R N -0.665 119.728 120.500 -0.177 0.000 2.152 141 R HA -0.014 4.320 4.340 -0.010 0.000 0.232 141 R C 1.173 177.307 176.300 -0.276 0.000 1.117 141 R CA 1.090 57.017 56.100 -0.288 0.000 0.981 141 R CB -0.713 29.321 30.300 -0.444 0.000 0.870 141 R HN 0.271 nan 8.270 nan 0.000 0.451 142 F N 1.096 121.066 119.950 0.033 0.000 2.187 142 F HA 0.026 4.547 4.527 -0.011 0.000 0.295 142 F C 2.459 178.313 175.800 0.090 0.000 1.091 142 F CA 0.508 58.534 58.000 0.043 0.000 1.308 142 F CB -0.571 38.429 39.000 0.001 0.000 1.030 142 F HN -0.243 nan 8.300 nan 0.000 0.487 143 V N 0.228 120.303 119.914 0.269 0.000 2.343 143 V HA -0.291 3.823 4.120 -0.010 0.000 0.247 143 V C 2.611 178.908 176.094 0.338 0.000 1.051 143 V CA 1.845 64.328 62.300 0.304 0.000 1.036 143 V CB -1.384 30.583 31.823 0.241 0.000 0.654 143 V HN 0.348 nan 8.190 nan 0.000 0.451 144 A N -0.009 122.949 122.820 0.231 0.000 1.933 144 A HA -0.248 4.066 4.320 -0.010 0.000 0.218 144 A C 2.399 180.176 177.584 0.322 0.000 1.175 144 A CA 2.039 54.232 52.037 0.260 0.000 0.628 144 A CB -0.533 18.466 19.000 -0.001 0.000 0.814 144 A HN 0.518 nan 8.150 nan 0.000 0.444 145 R N -0.455 120.190 120.500 0.241 0.000 2.073 145 R HA -0.007 4.327 4.340 -0.010 0.000 0.229 145 R C 2.228 178.746 176.300 0.363 0.000 1.120 145 R CA 1.350 57.612 56.100 0.269 0.000 0.967 145 R CB -0.376 30.022 30.300 0.163 0.000 0.862 145 R HN 0.398 nan 8.270 nan 0.000 0.436 146 A N -0.223 122.756 122.820 0.265 0.000 1.930 146 A HA -0.107 4.207 4.320 -0.010 0.000 0.217 146 A C 0.651 178.168 177.584 -0.113 0.000 1.175 146 A CA 0.885 52.976 52.037 0.090 0.000 0.627 146 A CB -0.211 18.751 19.000 -0.063 0.000 0.815 146 A HN 0.477 nan 8.150 nan 0.000 0.443 147 Y N 0.049 120.473 120.300 0.207 0.000 2.781 147 Y HA 0.107 4.652 4.550 -0.009 0.000 0.326 147 Y C 1.343 177.308 175.900 0.108 0.000 1.019 147 Y CA -1.374 56.729 58.100 0.006 0.000 1.372 147 Y CB -0.366 37.805 38.460 -0.481 0.000 1.260 147 Y HN 0.642 nan 8.280 nan 0.000 0.546 148 W N 0.421 121.993 121.300 0.453 0.000 2.331 148 W HA -0.278 4.380 4.660 -0.002 0.000 0.291 148 W C 1.454 178.280 176.519 0.513 0.000 1.214 148 W CA 2.033 59.658 57.345 0.468 0.000 1.228 148 W CB -1.090 28.574 29.460 0.339 0.000 1.135 148 W HN 0.464 nan 8.180 nan 0.000 0.537 149 H N -1.975 116.559 119.070 -0.894 0.000 2.524 149 H HA -0.134 4.416 4.556 -0.009 0.000 0.282 149 H C 1.470 176.653 175.328 -0.242 0.000 1.016 149 H CA 0.948 56.522 56.048 -0.790 0.000 1.270 149 H CB -1.597 27.411 29.762 -1.257 0.000 1.394 149 H HN 0.149 nan 8.280 nan 0.000 0.568 150 W N 0.912 121.768 121.300 -0.741 0.000 2.525 150 W HA -0.024 4.629 4.660 -0.012 0.000 0.259 150 W C 1.257 177.426 176.519 -0.583 0.000 1.253 150 W CA 0.746 57.726 57.345 -0.609 0.000 1.262 150 W CB -0.384 28.598 29.460 -0.796 0.000 1.122 150 W HN 0.202 nan 8.180 nan 0.000 0.607 151 Y N -2.954 117.520 120.300 0.290 0.000 2.464 151 Y HA 0.031 4.574 4.550 -0.011 0.000 0.288 151 Y C 2.067 178.127 175.900 0.267 0.000 1.133 151 Y CA 0.236 58.506 58.100 0.284 0.000 1.223 151 Y CB -1.467 37.174 38.460 0.302 0.000 1.187 151 Y HN -0.153 nan 8.280 nan 0.000 0.539 152 F N 0.986 121.133 119.950 0.328 0.000 2.102 152 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 152 F C 1.593 177.474 175.800 0.135 0.000 1.105 152 F CA 1.649 59.834 58.000 0.309 0.000 1.239 152 F CB -0.610 38.689 39.000 0.498 0.000 0.991 152 F HN -0.067 nan 8.300 nan 0.000 0.474 153 L N 0.008 121.135 121.223 -0.159 0.000 2.456 153 L HA -0.141 4.193 4.340 -0.010 0.000 0.224 153 L C 2.058 178.756 176.870 -0.287 0.000 1.148 153 L CA 0.772 55.372 54.840 -0.399 0.000 0.825 153 L CB -0.691 41.042 42.059 -0.543 0.000 0.937 153 L HN 0.286 nan 8.230 nan 0.000 0.450 154 Q N -0.645 119.059 119.800 -0.160 0.000 2.451 154 Q HA -0.013 4.321 4.340 -0.010 0.000 0.206 154 Q C 0.281 176.216 176.000 -0.109 0.000 0.947 154 Q CA 0.063 55.788 55.803 -0.130 0.000 0.937 154 Q CB 0.269 28.984 28.738 -0.039 0.000 1.025 154 Q HN 0.434 nan 8.270 nan 0.000 0.511 155 Q N 1.250 120.983 119.800 -0.112 0.000 2.395 155 Q HA 0.127 4.461 4.340 -0.010 0.000 0.271 155 Q C -2.226 173.752 176.000 -0.037 0.000 1.026 155 Q CA -1.679 54.100 55.803 -0.039 0.000 0.900 155 Q CB -0.420 28.342 28.738 0.039 0.000 1.266 155 Q HN 0.033 nan 8.270 nan 0.000 0.430 156 P HA -0.021 nan 4.420 nan 0.000 0.266 156 P C -0.856 176.474 177.300 0.050 0.000 1.195 156 P CA 0.228 63.346 63.100 0.031 0.000 0.768 156 P CB 0.445 32.162 31.700 0.029 0.000 0.838 157 A N 5.407 128.265 122.820 0.064 0.000 2.483 157 A HA 0.270 4.585 4.320 -0.010 0.000 0.238 157 A C -1.155 176.465 177.584 0.059 0.000 1.070 157 A CA -0.540 51.540 52.037 0.072 0.000 0.770 157 A CB -0.843 18.230 19.000 0.122 0.000 1.008 157 A HN 0.526 nan 8.150 nan 0.000 0.497 158 P HA 0.070 nan 4.420 nan 0.000 0.259 158 P C 0.327 177.664 177.300 0.062 0.000 1.530 158 P CA 0.068 63.191 63.100 0.038 0.000 1.022 158 P CB 0.016 31.722 31.700 0.009 0.000 1.514 159 Y N 3.353 123.623 120.300 -0.051 0.000 2.070 159 Y HA -0.093 4.451 4.550 -0.009 0.000 0.279 159 Y C -0.765 175.084 175.900 -0.086 0.000 1.134 159 Y CA 1.952 60.021 58.100 -0.051 0.000 1.113 159 Y CB -1.811 36.623 38.460 -0.044 0.000 0.981 159 Y HN 0.040 nan 8.280 nan 0.000 0.487 160 P HA -0.137 nan 4.420 nan 0.000 0.216 160 P C 1.143 178.253 177.300 -0.317 0.000 1.150 160 P CA 2.266 65.040 63.100 -0.544 0.000 0.837 160 P CB 0.021 31.287 31.700 -0.723 0.000 0.786 161 E N -0.053 120.037 120.200 -0.184 0.000 2.085 161 E HA -0.193 4.151 4.350 -0.010 0.000 0.194 161 E C 1.852 178.387 176.600 -0.108 0.000 0.994 161 E CA 1.477 57.816 56.400 -0.102 0.000 0.801 161 E CB -0.537 29.151 29.700 -0.020 0.000 0.743 161 E HN 0.274 nan 8.360 nan 0.000 0.453 162 K N -0.249 120.083 120.400 -0.113 0.000 2.167 162 K HA -0.014 4.300 4.320 -0.010 0.000 0.203 162 K C 2.056 178.577 176.600 -0.131 0.000 1.052 162 K CA 0.718 56.950 56.287 -0.091 0.000 0.956 162 K CB 0.050 32.520 32.500 -0.049 0.000 0.735 162 K HN -0.041 nan 8.250 nan 0.000 0.451 163 V N 1.716 121.495 119.914 -0.226 0.000 2.295 163 V HA -0.245 3.869 4.120 -0.010 0.000 0.246 163 V C 2.122 178.099 176.094 -0.195 0.000 1.049 163 V CA 1.678 63.852 62.300 -0.210 0.000 1.024 163 V CB -0.324 31.349 31.823 -0.250 0.000 0.648 163 V HN 0.258 nan 8.190 nan 0.000 0.447 164 I N 0.661 121.052 120.570 -0.299 0.000 2.226 164 I HA -0.158 4.006 4.170 -0.010 0.000 0.245 164 I C 2.608 178.633 176.117 -0.152 0.000 1.100 164 I CA 1.669 62.718 61.300 -0.418 0.000 1.374 164 I CB -0.977 36.643 38.000 -0.634 0.000 1.057 164 I HN 0.416 nan 8.210 nan 0.000 0.413 165 G N 0.565 109.310 108.800 -0.091 0.000 2.485 165 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.221 165 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.221 165 G C 1.797 176.696 174.900 -0.000 0.000 1.115 165 G CA 0.845 45.937 45.100 -0.013 0.000 0.751 165 G HN 0.510 nan 8.290 nan 0.000 0.567 166 A N -0.671 122.135 122.820 -0.024 0.000 2.015 166 A HA 0.151 4.465 4.320 -0.010 0.000 0.219 166 A C 1.180 178.771 177.584 0.012 0.000 1.163 166 A CA 1.583 53.616 52.037 -0.007 0.000 0.646 166 A CB 0.121 19.110 19.000 -0.020 0.000 0.806 166 A HN 0.278 nan 8.150 nan 0.000 0.448 167 D N -2.747 117.664 120.400 0.019 0.000 2.826 167 D HA 0.220 4.854 4.640 -0.010 0.000 0.239 167 D C -2.487 173.859 176.300 0.076 0.000 1.329 167 D CA -1.102 52.926 54.000 0.047 0.000 0.854 167 D CB 0.737 41.557 40.800 0.034 0.000 1.494 167 D HN -0.057 nan 8.370 nan 0.000 0.540 168 P HA -0.066 nan 4.420 nan 0.000 0.215 168 P C 0.869 178.305 177.300 0.227 0.000 1.153 168 P CA 0.927 64.163 63.100 0.226 0.000 0.853 168 P CB 0.550 32.458 31.700 0.348 0.000 0.788 169 D N -1.289 119.237 120.400 0.209 0.000 2.104 169 D HA -0.121 4.513 4.640 -0.010 0.000 0.194 169 D C 1.930 178.221 176.300 -0.016 0.000 0.994 169 D CA 1.451 55.558 54.000 0.179 0.000 0.830 169 D CB -1.165 39.765 40.800 0.217 0.000 0.959 169 D HN 0.111 nan 8.370 nan 0.000 0.452 170 T N 0.152 114.714 114.554 0.012 0.000 2.746 170 T HA -0.141 4.204 4.350 -0.010 0.000 0.267 170 T C 1.657 176.280 174.700 -0.127 0.000 1.039 170 T CA 0.686 62.765 62.100 -0.035 0.000 1.142 170 T CB -0.426 68.445 68.868 0.004 0.000 0.866 170 T HN 0.117 nan 8.240 nan 0.000 0.444 171 F N 0.795 120.596 119.950 -0.247 0.000 2.075 171 F HA -0.100 4.417 4.527 -0.017 0.000 0.297 171 F C 1.929 177.428 175.800 -0.502 0.000 1.113 171 F CA 1.225 59.015 58.000 -0.350 0.000 1.218 171 F CB -0.485 38.234 39.000 -0.468 0.000 0.984 171 F HN 0.207 nan 8.300 nan 0.000 0.472 172 Y N 0.349 120.301 120.300 -0.580 0.000 2.373 172 Y HA -0.107 4.438 4.550 -0.008 0.000 0.293 172 Y C 2.370 177.451 175.900 -1.365 0.000 1.129 172 Y CA 1.198 58.602 58.100 -1.160 0.000 1.226 172 Y CB -0.485 36.764 38.460 -2.019 0.000 1.000 172 Y HN 0.159 nan 8.280 nan 0.000 0.549 173 E N -0.283 119.290 120.200 -1.045 0.000 2.110 173 E HA -0.159 4.185 4.350 -0.010 0.000 0.193 173 E C 2.468 178.632 176.600 -0.727 0.000 0.988 173 E CA 0.881 56.645 56.400 -1.060 0.000 0.804 173 E CB -0.355 28.982 29.700 -0.605 0.000 0.745 173 E HN 0.571 nan 8.360 nan 0.000 0.458 174 G N 0.455 108.981 108.800 -0.458 0.000 2.422 174 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.218 174 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.218 174 G C 1.610 176.207 174.900 -0.504 0.000 1.140 174 G CA 0.639 45.566 45.100 -0.288 0.000 0.775 174 G HN 0.295 nan 8.290 nan 0.000 0.545 175 C N -0.566 118.427 119.300 -0.511 0.000 2.467 175 C HA 0.193 4.647 4.460 -0.010 0.000 0.279 175 C C 2.558 177.358 174.990 -0.316 0.000 1.347 175 C CA 0.549 59.330 59.018 -0.395 0.000 1.748 175 C CB -0.567 26.962 27.740 -0.352 0.000 1.977 175 C HN 0.446 nan 8.230 nan 0.000 0.501 176 L N -0.888 119.997 121.223 -0.563 0.000 2.221 176 L HA 0.283 4.617 4.340 -0.010 0.000 0.202 176 L C 1.891 178.593 176.870 -0.281 0.000 1.074 176 L CA 1.685 56.098 54.840 -0.710 0.000 0.795 176 L CB -0.611 40.898 42.059 -0.916 0.000 0.960 176 L HN 0.299 nan 8.230 nan 0.000 0.458 177 F N -0.071 119.733 119.950 -0.243 0.000 2.416 177 F HA 0.323 4.842 4.527 -0.014 0.000 0.296 177 F C 1.676 177.430 175.800 -0.076 0.000 1.099 177 F CA 0.058 58.024 58.000 -0.057 0.000 1.427 177 F CB -0.388 38.588 39.000 -0.039 0.000 1.079 177 F HN 0.281 nan 8.300 nan 0.000 0.536 178 G N 0.279 108.975 108.800 -0.172 0.000 2.693 178 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.226 178 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.226 178 G C -0.249 174.445 174.900 -0.344 0.000 1.354 178 G CA -0.087 44.673 45.100 -0.567 0.000 0.873 178 G HN 0.460 nan 8.290 nan 0.000 0.562 179 W N 0.530 121.903 121.300 0.122 0.000 3.177 179 W HA 0.465 5.120 4.660 -0.009 0.000 0.309 179 W C 1.694 178.258 176.519 0.075 0.000 1.224 179 W CA -0.319 57.072 57.345 0.078 0.000 1.718 179 W CB 0.295 29.783 29.460 0.047 0.000 1.078 179 W HN 0.812 nan 8.180 nan 0.000 0.618 180 G N 0.551 109.490 108.800 0.231 0.000 2.569 180 G HA2 0.322 4.276 3.960 -0.010 0.000 0.249 180 G HA3 0.322 4.276 3.960 -0.010 0.000 0.249 180 G C 1.052 176.033 174.900 0.135 0.000 1.216 180 G CA 0.020 45.220 45.100 0.167 0.000 0.845 180 G HN 0.138 nan 8.290 nan 0.000 0.568 181 A N 0.856 123.736 122.820 0.099 0.000 1.917 181 A HA 0.056 4.370 4.320 -0.010 0.000 0.219 181 A C 2.338 179.949 177.584 0.045 0.000 1.182 181 A CA 2.757 54.835 52.037 0.068 0.000 0.633 181 A CB -1.032 17.998 19.000 0.050 0.000 0.819 181 A HN 1.209 nan 8.150 nan 0.000 0.448 182 T N -1.308 113.272 114.554 0.043 0.000 3.235 182 T HA 0.433 4.777 4.350 -0.010 0.000 0.251 182 T C 1.659 176.369 174.700 0.017 0.000 1.060 182 T CA 1.062 63.172 62.100 0.016 0.000 0.949 182 T CB -0.624 68.252 68.868 0.013 0.000 1.020 182 T HN 0.563 nan 8.240 nan 0.000 0.564 183 G N 1.824 110.654 108.800 0.050 0.000 2.703 183 G HA2 -0.118 3.836 3.960 -0.010 0.000 0.222 183 G HA3 -0.118 3.836 3.960 -0.010 0.000 0.222 183 G C 1.869 176.771 174.900 0.003 0.000 1.183 183 G CA 1.419 46.575 45.100 0.094 0.000 0.775 183 G HN 0.817 nan 8.290 nan 0.000 0.615 184 A N -0.367 122.234 122.820 -0.365 0.000 2.178 184 A HA 0.262 4.576 4.320 -0.010 0.000 0.211 184 A C 0.670 178.112 177.584 -0.236 0.000 1.157 184 A CA 0.468 51.966 52.037 -0.898 0.000 0.780 184 A CB 0.080 18.364 19.000 -1.193 0.000 0.828 184 A HN 0.334 nan 8.150 nan 0.000 0.476 185 D N -0.708 119.619 120.400 -0.121 0.000 2.341 185 D HA 0.424 5.058 4.640 -0.010 0.000 0.245 185 D C 1.118 177.360 176.300 -0.097 0.000 1.106 185 D CA 1.231 55.184 54.000 -0.078 0.000 0.905 185 D CB 1.041 41.796 40.800 -0.076 0.000 1.202 185 D HN 0.384 nan 8.370 nan 0.000 0.426 186 G N 0.820 109.557 108.800 -0.105 0.000 2.157 186 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.239 186 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.239 186 G C -0.019 174.728 174.900 -0.255 0.000 0.982 186 G CA -0.454 44.529 45.100 -0.195 0.000 0.650 186 G HN 0.364 nan 8.290 nan 0.000 0.527 187 F N 1.442 121.361 119.950 -0.051 0.000 2.404 187 F HA 0.475 4.997 4.527 -0.008 0.000 0.345 187 F C 0.814 176.582 175.800 -0.052 0.000 1.110 187 F CA -0.462 57.533 58.000 -0.008 0.000 1.130 187 F CB 1.104 40.154 39.000 0.082 0.000 1.129 187 F HN 0.127 nan 8.300 nan 0.000 0.500 188 D N 5.096 125.544 120.400 0.079 0.000 2.450 188 D HA 0.061 4.695 4.640 -0.010 0.000 0.247 188 D C -1.756 174.523 176.300 -0.035 0.000 1.162 188 D CA -1.067 52.926 54.000 -0.011 0.000 0.879 188 D CB 1.129 41.894 40.800 -0.059 0.000 1.163 188 D HN 0.167 nan 8.370 nan 0.000 0.472 189 P HA -0.163 nan 4.420 nan 0.000 0.215 189 P C 0.702 177.908 177.300 -0.158 0.000 1.153 189 P CA 1.237 64.287 63.100 -0.083 0.000 0.853 189 P CB 0.143 31.804 31.700 -0.065 0.000 0.788 190 E N -0.486 119.619 120.200 -0.159 0.000 2.077 190 E HA -0.208 4.136 4.350 -0.010 0.000 0.193 190 E C 2.200 178.608 176.600 -0.320 0.000 0.989 190 E CA 1.031 57.309 56.400 -0.203 0.000 0.800 190 E CB -0.360 29.246 29.700 -0.156 0.000 0.746 190 E HN 0.399 nan 8.360 nan 0.000 0.452 191 Q N 0.316 119.913 119.800 -0.338 0.000 2.079 191 Q HA -0.153 4.181 4.340 -0.010 0.000 0.200 191 Q C 2.279 177.628 176.000 -1.085 0.000 0.974 191 Q CA 0.813 56.272 55.803 -0.573 0.000 0.840 191 Q CB -0.092 28.425 28.738 -0.368 0.000 0.898 191 Q HN 0.157 nan 8.270 nan 0.000 0.430 192 L N 1.230 122.029 121.223 -0.707 0.000 2.042 192 L HA -0.193 4.141 4.340 -0.010 0.000 0.210 192 L C 1.914 178.388 176.870 -0.659 0.000 1.076 192 L CA 1.817 56.257 54.840 -0.667 0.000 0.749 192 L CB -0.344 41.575 42.059 -0.234 0.000 0.893 192 L HN 0.102 nan 8.230 nan 0.000 0.432 193 E N -0.161 119.750 120.200 -0.482 0.000 2.153 193 E HA -0.191 4.153 4.350 -0.010 0.000 0.194 193 E C 2.105 178.412 176.600 -0.488 0.000 0.988 193 E CA 0.955 57.110 56.400 -0.408 0.000 0.811 193 E CB -0.177 29.358 29.700 -0.275 0.000 0.746 193 E HN 0.572 nan 8.360 nan 0.000 0.466 194 E N -0.040 119.801 120.200 -0.598 0.000 2.152 194 E HA -0.110 4.234 4.350 -0.010 0.000 0.192 194 E C 2.137 178.450 176.600 -0.480 0.000 0.983 194 E CA 0.591 56.645 56.400 -0.577 0.000 0.818 194 E CB -0.309 28.886 29.700 -0.842 0.000 0.758 194 E HN 0.555 nan 8.360 nan 0.000 0.467 195 Y N 0.512 120.452 120.300 -0.600 0.000 2.200 195 Y HA -0.108 4.435 4.550 -0.012 0.000 0.290 195 Y C 2.737 177.762 175.900 -1.459 0.000 1.137 195 Y CA 0.636 58.211 58.100 -0.875 0.000 1.163 195 Y CB -0.134 37.765 38.460 -0.935 0.000 0.988 195 Y HN -0.031 nan 8.280 nan 0.000 0.518 196 R N 1.285 121.036 120.500 -1.247 0.000 2.096 196 R HA -0.174 4.160 4.340 -0.010 0.000 0.235 196 R C 1.962 178.019 176.300 -0.404 0.000 1.127 196 R CA 1.485 57.008 56.100 -0.963 0.000 0.968 196 R CB -0.087 29.894 30.300 -0.531 0.000 0.861 196 R HN 0.293 nan 8.270 nan 0.000 0.440 197 K N 0.108 120.305 120.400 -0.338 0.000 2.103 197 K HA -0.244 4.070 4.320 -0.010 0.000 0.207 197 K C 2.197 178.728 176.600 -0.116 0.000 1.048 197 K CA 1.879 58.062 56.287 -0.175 0.000 0.930 197 K CB -0.113 32.286 32.500 -0.169 0.000 0.716 197 K HN 0.285 nan 8.250 nan 0.000 0.444 198 Q N -0.115 119.581 119.800 -0.173 0.000 2.046 198 Q HA -0.172 4.162 4.340 -0.010 0.000 0.200 198 Q C 1.611 177.606 176.000 -0.008 0.000 0.975 198 Q CA 1.338 57.091 55.803 -0.083 0.000 0.836 198 Q CB -0.011 28.677 28.738 -0.085 0.000 0.896 198 Q HN 0.342 nan 8.270 nan 0.000 0.428 199 W N 0.994 122.142 121.300 -0.254 0.000 2.325 199 W HA -0.162 4.493 4.660 -0.008 0.000 0.299 199 W C 1.945 178.457 176.519 -0.012 0.000 1.215 199 W CA 1.058 58.202 57.345 -0.335 0.000 1.244 199 W CB -0.517 28.838 29.460 -0.176 0.000 1.140 199 W HN 0.287 nan 8.180 nan 0.000 0.523 200 R N -0.288 120.350 120.500 0.231 0.000 2.310 200 R HA -0.011 4.323 4.340 -0.010 0.000 0.202 200 R C 0.157 176.524 176.300 0.112 0.000 0.933 200 R CA 0.196 56.399 56.100 0.172 0.000 1.054 200 R CB -0.249 30.123 30.300 0.121 0.000 0.985 200 R HN -0.149 nan 8.270 nan 0.000 0.489 201 D N 1.209 121.663 120.400 0.090 0.000 2.339 201 D HA 0.083 4.717 4.640 -0.010 0.000 0.241 201 D C -1.784 174.565 176.300 0.081 0.000 1.183 201 D CA -2.609 51.431 54.000 0.066 0.000 0.859 201 D CB 1.618 42.445 40.800 0.046 0.000 1.067 201 D HN -0.164 nan 8.370 nan 0.000 0.484 202 P HA -0.115 nan 4.420 nan 0.000 0.218 202 P C 0.837 178.189 177.300 0.086 0.000 1.148 202 P CA 1.214 64.359 63.100 0.074 0.000 0.822 202 P CB 0.244 31.973 31.700 0.048 0.000 0.784 203 A N -0.439 122.430 122.820 0.081 0.000 2.014 203 A HA 0.087 4.401 4.320 -0.010 0.000 0.218 203 A C 2.224 179.865 177.584 0.095 0.000 1.163 203 A CA 1.537 53.638 52.037 0.107 0.000 0.652 203 A CB -1.258 17.800 19.000 0.096 0.000 0.808 203 A HN 0.200 nan 8.150 nan 0.000 0.449 204 A N -0.054 122.800 122.820 0.057 0.000 1.970 204 A HA 0.101 4.415 4.320 -0.010 0.000 0.216 204 A C 2.015 179.591 177.584 -0.014 0.000 1.170 204 A CA 1.024 53.054 52.037 -0.011 0.000 0.645 204 A CB -0.465 18.531 19.000 -0.007 0.000 0.816 204 A HN 0.447 nan 8.150 nan 0.000 0.447 205 I N -0.985 119.635 120.570 0.082 0.000 2.163 205 I HA -0.296 3.868 4.170 -0.010 0.000 0.243 205 I C 2.557 178.712 176.117 0.064 0.000 1.085 205 I CA 1.962 63.352 61.300 0.150 0.000 1.347 205 I CB -0.468 37.628 38.000 0.160 0.000 1.044 205 I HN 0.542 nan 8.210 nan 0.000 0.408 206 H N 0.953 119.999 119.070 -0.040 0.000 2.321 206 H HA -0.097 4.453 4.556 -0.011 0.000 0.300 206 H C 2.167 177.367 175.328 -0.214 0.000 1.087 206 H CA 1.798 57.788 56.048 -0.098 0.000 1.319 206 H CB -0.638 29.090 29.762 -0.056 0.000 1.379 206 H HN 0.234 nan 8.280 nan 0.000 0.501 207 G N -0.562 108.036 108.800 -0.337 0.000 2.446 207 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.217 207 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.217 207 G C 1.997 176.521 174.900 -0.627 0.000 1.168 207 G CA 1.692 46.456 45.100 -0.560 0.000 0.771 207 G HN 0.606 nan 8.290 nan 0.000 0.551 208 S N -0.248 115.205 115.700 -0.411 0.000 2.383 208 S HA -0.157 4.307 4.470 -0.010 0.000 0.227 208 S C 2.324 176.876 174.600 -0.081 0.000 1.026 208 S CA 1.383 59.458 58.200 -0.209 0.000 0.981 208 S CB -0.913 62.330 63.200 0.070 0.000 0.818 208 S HN 0.364 nan 8.310 nan 0.000 0.472 209 C N 1.247 120.439 119.300 -0.181 0.000 2.429 209 C HA -0.031 4.423 4.460 -0.010 0.000 0.277 209 C C 3.077 177.880 174.990 -0.312 0.000 1.262 209 C CA 0.467 59.357 59.018 -0.212 0.000 1.733 209 C CB -1.741 25.866 27.740 -0.222 0.000 2.010 209 C HN 0.736 nan 8.230 nan 0.000 0.483 210 C N 0.264 119.225 119.300 -0.566 0.000 2.435 210 C HA -0.103 4.351 4.460 -0.010 0.000 0.279 210 C C 2.456 177.175 174.990 -0.450 0.000 1.321 210 C CA 1.511 60.155 59.018 -0.623 0.000 1.752 210 C CB -1.329 25.732 27.740 -1.131 0.000 1.959 210 C HN 0.671 nan 8.230 nan 0.000 0.500 211 D N -0.117 120.041 120.400 -0.403 0.000 2.104 211 D HA -0.169 4.465 4.640 -0.010 0.000 0.194 211 D C 1.755 177.814 176.300 -0.402 0.000 0.994 211 D CA 1.710 55.556 54.000 -0.257 0.000 0.830 211 D CB -0.382 40.388 40.800 -0.050 0.000 0.959 211 D HN 0.570 nan 8.370 nan 0.000 0.452 212 Y N 0.553 120.622 120.300 -0.385 0.000 2.293 212 Y HA 0.018 4.564 4.550 -0.007 0.000 0.291 212 Y C 2.738 178.402 175.900 -0.392 0.000 1.137 212 Y CA 1.147 58.982 58.100 -0.441 0.000 1.202 212 Y CB -0.103 38.065 38.460 -0.487 0.000 0.990 212 Y HN -0.064 nan 8.280 nan 0.000 0.537 213 R N -0.428 119.886 120.500 -0.311 0.000 2.075 213 R HA -0.132 4.202 4.340 -0.010 0.000 0.232 213 R C 2.513 178.517 176.300 -0.494 0.000 1.126 213 R CA 1.149 56.929 56.100 -0.532 0.000 0.963 213 R CB -0.562 29.198 30.300 -0.899 0.000 0.858 213 R HN 0.300 nan 8.270 nan 0.000 0.435 214 A N 0.699 123.320 122.820 -0.332 0.000 1.898 214 A HA -0.060 4.254 4.320 -0.010 0.000 0.216 214 A C 2.388 179.864 177.584 -0.180 0.000 1.181 214 A CA 1.633 53.578 52.037 -0.155 0.000 0.620 214 A CB -1.124 17.800 19.000 -0.127 0.000 0.819 214 A HN 0.464 nan 8.150 nan 0.000 0.442 215 G N -0.479 108.157 108.800 -0.272 0.000 2.442 215 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.219 215 G HA3 -0.023 3.931 3.960 -0.010 0.000 0.219 215 G C 1.390 176.309 174.900 0.033 0.000 1.141 215 G CA 1.206 46.243 45.100 -0.105 0.000 0.763 215 G HN 0.764 nan 8.290 nan 0.000 0.554 216 G N -0.567 108.133 108.800 -0.167 0.000 2.813 216 G HA2 0.252 4.206 3.960 -0.010 0.000 0.209 216 G HA3 0.252 4.206 3.960 -0.010 0.000 0.209 216 G C 1.380 176.027 174.900 -0.422 0.000 1.150 216 G CA 1.837 46.574 45.100 -0.605 0.000 0.785 216 G HN 0.634 nan 8.290 nan 0.000 0.535 217 T N -1.792 112.668 114.554 -0.156 0.000 3.409 217 T HA 0.225 4.569 4.350 -0.010 0.000 0.188 217 T C 2.062 176.802 174.700 0.067 0.000 0.929 217 T CA 0.023 62.101 62.100 -0.037 0.000 1.184 217 T CB -0.077 68.826 68.868 0.059 0.000 1.570 217 T HN -0.148 nan 8.240 nan 0.000 0.367 218 I N 2.827 123.441 120.570 0.073 0.000 2.151 218 I HA -0.164 4.000 4.170 -0.010 0.000 0.243 218 I C 2.168 178.344 176.117 0.098 0.000 1.080 218 I CA 1.850 63.196 61.300 0.076 0.000 1.339 218 I CB -1.200 36.833 38.000 0.055 0.000 1.039 218 I HN 0.428 nan 8.210 nan 0.000 0.409 219 D N 0.334 120.792 120.400 0.096 0.000 2.117 219 D HA -0.203 4.431 4.640 -0.010 0.000 0.198 219 D C 2.094 178.536 176.300 0.237 0.000 0.982 219 D CA 1.064 55.165 54.000 0.168 0.000 0.828 219 D CB -0.407 40.521 40.800 0.213 0.000 0.967 219 D HN 0.283 nan 8.370 nan 0.000 0.464 220 F N 2.143 122.157 119.950 0.107 0.000 2.134 220 F HA -0.178 4.343 4.527 -0.010 0.000 0.299 220 F C 2.219 178.137 175.800 0.196 0.000 1.097 220 F CA 1.258 59.354 58.000 0.161 0.000 1.264 220 F CB 0.206 39.190 39.000 -0.026 0.000 1.001 220 F HN -0.221 nan 8.300 nan 0.000 0.479 221 E N 0.652 121.026 120.200 0.289 0.000 2.072 221 E HA -0.165 4.179 4.350 -0.010 0.000 0.191 221 E C 2.470 179.132 176.600 0.104 0.000 0.985 221 E CA 1.241 57.756 56.400 0.193 0.000 0.801 221 E CB -0.745 29.052 29.700 0.162 0.000 0.750 221 E HN 0.465 nan 8.360 nan 0.000 0.452 222 L N 1.222 122.493 121.223 0.079 0.000 2.012 222 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 222 L C 2.065 178.920 176.870 -0.025 0.000 1.073 222 L CA 1.316 56.174 54.840 0.030 0.000 0.748 222 L CB -0.446 41.634 42.059 0.036 0.000 0.891 222 L HN 0.019 nan 8.230 nan 0.000 0.431 223 D N -1.312 119.071 120.400 -0.028 0.000 2.117 223 D HA -0.225 4.409 4.640 -0.010 0.000 0.197 223 D C 2.034 178.178 176.300 -0.261 0.000 0.987 223 D CA 1.106 55.034 54.000 -0.120 0.000 0.829 223 D CB -0.365 40.413 40.800 -0.037 0.000 0.961 223 D HN 0.362 nan 8.370 nan 0.000 0.460 224 H N 0.616 119.489 119.070 -0.330 0.000 2.319 224 H HA -0.098 4.452 4.556 -0.010 0.000 0.299 224 H C 2.014 177.187 175.328 -0.258 0.000 1.092 224 H CA 1.886 57.690 56.048 -0.406 0.000 1.302 224 H CB -0.284 29.361 29.762 -0.195 0.000 1.373 224 H HN 0.180 nan 8.280 nan 0.000 0.497 225 G N -0.014 108.710 108.800 -0.126 0.000 2.470 225 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.220 225 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.220 225 G C 1.021 175.807 174.900 -0.190 0.000 1.121 225 G CA 0.809 45.832 45.100 -0.129 0.000 0.766 225 G HN 0.443 nan 8.290 nan 0.000 0.553 226 D N 0.039 120.310 120.400 -0.215 0.000 2.363 226 D HA 0.149 4.783 4.640 -0.010 0.000 0.214 226 D C 0.895 177.062 176.300 -0.221 0.000 1.093 226 D CA -0.229 53.660 54.000 -0.185 0.000 0.837 226 D CB 0.386 41.095 40.800 -0.151 0.000 0.948 226 D HN 0.224 nan 8.370 nan 0.000 0.507 227 L N 0.119 121.138 121.223 -0.340 0.000 2.525 227 L HA 0.178 4.512 4.340 -0.010 0.000 0.278 227 L C 1.767 178.510 176.870 -0.211 0.000 1.218 227 L CA 0.773 55.411 54.840 -0.336 0.000 0.878 227 L CB 0.439 42.200 42.059 -0.497 0.000 1.127 227 L HN 0.227 nan 8.230 nan 0.000 0.492 228 G N 2.269 110.981 108.800 -0.146 0.000 2.254 228 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.225 228 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.225 228 G C 0.420 175.284 174.900 -0.060 0.000 1.003 228 G CA -0.441 44.603 45.100 -0.093 0.000 0.622 228 G HN 0.539 nan 8.290 nan 0.000 0.507 229 R N 1.060 121.523 120.500 -0.062 0.000 2.390 229 R HA 0.535 4.869 4.340 -0.010 0.000 0.291 229 R C 0.024 176.328 176.300 0.006 0.000 1.070 229 R CA 0.041 56.122 56.100 -0.032 0.000 1.014 229 R CB 0.633 30.907 30.300 -0.042 0.000 1.007 229 R HN 0.427 nan 8.270 nan 0.000 0.466 230 Q N 1.306 121.117 119.800 0.018 0.000 2.309 230 Q HA 0.319 4.653 4.340 -0.010 0.000 0.264 230 Q C -0.641 175.388 176.000 0.048 0.000 1.008 230 Q CA -0.884 54.947 55.803 0.046 0.000 0.853 230 Q CB 2.749 31.508 28.738 0.034 0.000 1.314 230 Q HN 0.306 nan 8.270 nan 0.000 0.448 231 V N 2.987 122.947 119.914 0.076 0.000 2.655 231 V HA -0.074 4.040 4.120 -0.010 0.000 0.300 231 V C 0.859 176.968 176.094 0.026 0.000 1.044 231 V CA 0.352 62.687 62.300 0.058 0.000 1.095 231 V CB 1.082 32.951 31.823 0.077 0.000 0.952 231 V HN 0.827 nan 8.190 nan 0.000 0.485 232 Q N 1.861 121.668 119.800 0.012 0.000 2.391 232 Q HA 0.058 4.392 4.340 -0.010 0.000 0.211 232 Q C 1.028 177.029 176.000 0.001 0.000 0.908 232 Q CA 0.322 56.127 55.803 0.004 0.000 0.920 232 Q CB 0.139 28.875 28.738 -0.002 0.000 1.056 232 Q HN 0.970 nan 8.270 nan 0.000 0.523 233 C N 1.316 120.615 119.300 -0.001 0.000 2.639 233 C HA 0.452 4.906 4.460 -0.010 0.000 0.360 233 C C -2.215 172.792 174.990 0.028 0.000 1.351 233 C CA -1.789 57.230 59.018 0.001 0.000 2.408 233 C CB -0.402 27.331 27.740 -0.011 0.000 2.517 233 C HN 0.078 nan 8.230 nan 0.000 0.696 234 P HA 0.393 nan 4.420 nan 0.000 0.268 234 P C -0.443 177.004 177.300 0.246 0.000 1.204 234 P CA 0.900 64.069 63.100 0.115 0.000 0.768 234 P CB 0.386 32.111 31.700 0.042 0.000 0.842 235 A N 3.303 126.213 122.820 0.149 0.000 2.413 235 A HA 0.761 5.075 4.320 -0.010 0.000 0.307 235 A C -1.578 175.735 177.584 -0.451 0.000 1.087 235 A CA -0.636 51.349 52.037 -0.087 0.000 0.750 235 A CB 1.082 19.953 19.000 -0.215 0.000 1.296 235 A HN 0.518 nan 8.150 nan 0.000 0.423 236 L N 1.939 122.645 121.223 -0.863 0.000 2.381 236 L HA 0.689 5.023 4.340 -0.010 0.000 0.274 236 L C -1.306 175.143 176.870 -0.703 0.000 0.988 236 L CA -0.334 53.887 54.840 -1.031 0.000 0.824 236 L CB 2.098 43.145 42.059 -1.687 0.000 1.263 236 L HN 0.398 nan 8.230 nan 0.000 0.410 237 V N 6.113 125.626 119.914 -0.669 0.000 2.311 237 V HA 0.362 4.476 4.120 -0.010 0.000 0.275 237 V C -0.749 175.276 176.094 -0.114 0.000 1.022 237 V CA -0.321 61.681 62.300 -0.498 0.000 0.830 237 V CB 0.843 32.309 31.823 -0.594 0.000 1.012 237 V HN 0.563 nan 8.190 nan 0.000 0.452 238 F N 5.810 125.656 119.950 -0.174 0.000 2.375 238 F HA 0.699 5.221 4.527 -0.009 0.000 0.361 238 F C 0.378 176.228 175.800 0.082 0.000 1.117 238 F CA -1.172 56.800 58.000 -0.047 0.000 1.037 238 F CB 1.440 40.433 39.000 -0.012 0.000 1.192 238 F HN 0.522 nan 8.300 nan 0.000 0.452 239 S N 2.918 118.818 115.700 0.332 0.000 2.638 239 S HA 0.857 5.321 4.470 -0.010 0.000 0.302 239 S C -0.203 174.321 174.600 -0.127 0.000 1.096 239 S CA -0.809 57.504 58.200 0.189 0.000 0.953 239 S CB 1.713 65.100 63.200 0.311 0.000 1.107 239 S HN 0.871 nan 8.310 nan 0.000 0.503 240 G N 0.539 109.342 108.800 0.006 0.000 2.356 240 G HA2 0.421 4.375 3.960 -0.010 0.000 0.312 240 G HA3 0.421 4.375 3.960 -0.010 0.000 0.312 240 G C 0.759 175.629 174.900 -0.050 0.000 1.096 240 G CA -0.220 44.808 45.100 -0.121 0.000 0.950 240 G HN 0.956 nan 8.290 nan 0.000 0.428 241 S N 1.715 117.279 115.700 -0.227 0.000 2.481 241 S HA 0.053 4.517 4.470 -0.010 0.000 0.231 241 S C 2.007 176.348 174.600 -0.433 0.000 0.996 241 S CA 0.857 58.710 58.200 -0.578 0.000 0.942 241 S CB 0.290 63.164 63.200 -0.543 0.000 0.768 241 S HN 0.763 nan 8.310 nan 0.000 0.520 242 A N 0.993 123.715 122.820 -0.163 0.000 2.275 242 A HA 0.608 4.922 4.320 -0.010 0.000 0.212 242 A C 1.130 178.728 177.584 0.023 0.000 1.201 242 A CA 0.127 52.129 52.037 -0.059 0.000 0.843 242 A CB -0.660 18.345 19.000 0.009 0.000 0.873 242 A HN 0.593 nan 8.150 nan 0.000 0.492 243 G N -1.427 107.409 108.800 0.060 0.000 2.522 243 G HA2 0.437 4.391 3.960 -0.010 0.000 0.304 243 G HA3 0.437 4.391 3.960 -0.010 0.000 0.304 243 G C 0.859 175.849 174.900 0.150 0.000 1.210 243 G CA -0.622 44.560 45.100 0.137 0.000 0.960 243 G HN 0.116 nan 8.290 nan 0.000 0.497 244 L N 0.077 121.383 121.223 0.137 0.000 2.012 244 L HA -0.171 4.163 4.340 -0.010 0.000 0.210 244 L C 2.969 179.966 176.870 0.213 0.000 1.073 244 L CA 1.668 56.584 54.840 0.125 0.000 0.748 244 L CB -0.386 41.691 42.059 0.031 0.000 0.891 244 L HN 0.681 nan 8.230 nan 0.000 0.431 245 M N -0.341 119.437 119.600 0.297 0.000 2.163 245 M HA -0.361 4.113 4.480 -0.010 0.000 0.258 245 M C 2.332 178.846 176.300 0.357 0.000 1.071 245 M CA 2.357 57.895 55.300 0.398 0.000 1.093 245 M CB -0.561 32.265 32.600 0.378 0.000 1.285 245 M HN 0.284 nan 8.290 nan 0.000 0.420 246 H N -0.159 119.037 119.070 0.210 0.000 2.431 246 H HA -0.170 4.380 4.556 -0.010 0.000 0.297 246 H C 2.174 177.563 175.328 0.101 0.000 1.115 246 H CA 2.335 58.476 56.048 0.156 0.000 1.277 246 H CB -0.007 29.825 29.762 0.118 0.000 1.372 246 H HN 0.647 nan 8.280 nan 0.000 0.516 247 S N -0.878 114.970 115.700 0.247 0.000 2.461 247 S HA -0.026 4.438 4.470 -0.010 0.000 0.228 247 S C 1.791 176.386 174.600 -0.009 0.000 1.005 247 S CA 0.834 59.103 58.200 0.115 0.000 0.942 247 S CB 0.038 63.285 63.200 0.079 0.000 0.776 247 S HN 0.468 nan 8.310 nan 0.000 0.514 248 L N -1.140 120.051 121.223 -0.054 0.000 2.609 248 L HA 0.523 4.857 4.340 -0.010 0.000 0.230 248 L C -0.335 176.121 176.870 -0.690 0.000 1.087 248 L CA 0.024 54.647 54.840 -0.363 0.000 0.874 248 L CB 0.272 42.077 42.059 -0.424 0.000 1.114 248 L HN 0.217 nan 8.230 nan 0.000 0.488 249 F N -1.099 118.858 119.950 0.013 0.000 2.629 249 F HA 0.378 4.898 4.527 -0.011 0.000 0.316 249 F C -0.020 175.752 175.800 -0.047 0.000 1.081 249 F CA -0.919 57.069 58.000 -0.019 0.000 0.954 249 F CB 1.580 40.562 39.000 -0.029 0.000 1.337 249 F HN -0.284 nan 8.300 nan 0.000 0.474 250 E N 2.211 122.512 120.200 0.168 0.000 2.113 250 E HA 0.220 4.564 4.350 -0.010 0.000 0.273 250 E C 0.319 176.975 176.600 0.092 0.000 0.924 250 E CA -0.486 55.940 56.400 0.042 0.000 0.764 250 E CB 1.571 31.276 29.700 0.009 0.000 1.104 250 E HN 0.564 nan 8.360 nan 0.000 0.406 251 M N 1.758 121.413 119.600 0.093 0.000 2.082 251 M HA -0.238 4.236 4.480 -0.010 0.000 0.258 251 M C 2.156 178.685 176.300 0.381 0.000 1.069 251 M CA 1.888 57.373 55.300 0.309 0.000 1.102 251 M CB -0.920 31.908 32.600 0.380 0.000 1.336 251 M HN 0.494 nan 8.290 nan 0.000 0.404 252 Q N 0.495 120.396 119.800 0.169 0.000 2.061 252 Q HA -0.116 4.218 4.340 -0.010 0.000 0.204 252 Q C 1.856 177.959 176.000 0.173 0.000 0.984 252 Q CA 2.219 58.130 55.803 0.182 0.000 0.846 252 Q CB -0.570 28.125 28.738 -0.073 0.000 0.902 252 Q HN 0.354 nan 8.270 nan 0.000 0.421 253 V N 0.538 120.507 119.914 0.091 0.000 2.343 253 V HA -0.214 3.900 4.120 -0.010 0.000 0.247 253 V C 2.365 178.478 176.094 0.031 0.000 1.051 253 V CA 1.668 64.005 62.300 0.061 0.000 1.036 253 V CB -0.813 31.040 31.823 0.049 0.000 0.654 253 V HN 0.558 nan 8.190 nan 0.000 0.451 254 V N -4.107 115.801 119.914 -0.011 0.000 2.878 254 V HA 0.002 4.116 4.120 -0.010 0.000 0.250 254 V C 1.883 177.773 176.094 -0.339 0.000 1.075 254 V CA 0.893 63.066 62.300 -0.213 0.000 1.096 254 V CB -0.756 30.845 31.823 -0.370 0.000 0.724 254 V HN 0.557 nan 8.190 nan 0.000 0.467 255 W N 0.281 121.590 121.300 0.015 0.000 2.762 255 W HA 0.553 5.206 4.660 -0.011 0.000 0.265 255 W C 2.625 179.136 176.519 -0.014 0.000 1.263 255 W CA 0.572 57.900 57.345 -0.028 0.000 1.411 255 W CB 0.137 29.573 29.460 -0.040 0.000 1.065 255 W HN 0.218 nan 8.180 nan 0.000 0.609 256 A N 1.810 124.774 122.820 0.240 0.000 1.917 256 A HA -0.206 4.108 4.320 -0.010 0.000 0.219 256 A C -0.350 177.293 177.584 0.099 0.000 1.182 256 A CA 1.829 53.965 52.037 0.164 0.000 0.633 256 A CB -1.995 17.088 19.000 0.139 0.000 0.819 256 A HN 0.101 nan 8.150 nan 0.000 0.448 257 P HA 0.001 nan 4.420 nan 0.000 0.245 257 P C 0.786 178.104 177.300 0.029 0.000 1.212 257 P CA 0.742 63.856 63.100 0.023 0.000 0.774 257 P CB 0.045 31.738 31.700 -0.013 0.000 0.999 258 R N -1.161 119.385 120.500 0.076 0.000 2.344 258 R HA 0.335 4.669 4.340 -0.010 0.000 0.209 258 R C 0.509 176.890 176.300 0.136 0.000 0.886 258 R CA 0.188 56.362 56.100 0.123 0.000 1.040 258 R CB 0.383 30.768 30.300 0.141 0.000 1.114 258 R HN 0.135 nan 8.270 nan 0.000 0.547 259 L N -0.183 121.110 121.223 0.116 0.000 2.404 259 L HA 0.479 4.813 4.340 -0.010 0.000 0.272 259 L C 0.440 177.331 176.870 0.034 0.000 0.980 259 L CA -0.617 54.254 54.840 0.050 0.000 0.836 259 L CB 2.031 44.083 42.059 -0.012 0.000 1.238 259 L HN -0.014 nan 8.230 nan 0.000 0.408 260 A N 2.347 125.181 122.820 0.024 0.000 2.067 260 A HA 0.004 4.318 4.320 -0.010 0.000 0.217 260 A C 0.840 178.433 177.584 0.014 0.000 1.156 260 A CA 0.916 52.965 52.037 0.021 0.000 0.683 260 A CB -0.182 18.828 19.000 0.017 0.000 0.808 260 A HN 0.663 nan 8.150 nan 0.000 0.455 261 N N -0.159 118.542 118.700 0.001 0.000 2.664 261 N HA 0.349 5.083 4.740 -0.010 0.000 0.257 261 N C -1.256 174.234 175.510 -0.033 0.000 1.108 261 N CA -0.138 52.913 53.050 0.002 0.000 0.822 261 N CB 0.540 39.035 38.487 0.014 0.000 1.199 261 N HN 0.319 nan 8.380 nan 0.000 0.529 262 M N 2.646 122.209 119.600 -0.060 0.000 2.227 262 M HA 0.501 4.975 4.480 -0.010 0.000 0.335 262 M C -0.840 175.304 176.300 -0.259 0.000 1.053 262 M CA -0.493 54.683 55.300 -0.206 0.000 0.973 262 M CB 1.256 33.740 32.600 -0.193 0.000 1.623 262 M HN 0.253 nan 8.290 nan 0.000 0.434 263 R N 2.872 123.115 120.500 -0.428 0.000 2.854 263 R HA 0.739 5.073 4.340 -0.010 0.000 0.271 263 R C -1.718 174.140 176.300 -0.737 0.000 0.996 263 R CA -0.530 55.365 56.100 -0.342 0.000 0.961 263 R CB 2.071 32.306 30.300 -0.110 0.000 1.182 263 R HN 0.552 nan 8.270 nan 0.000 0.479 264 F N 0.087 119.968 119.950 -0.114 0.000 2.561 264 F HA 0.799 5.319 4.527 -0.010 0.000 0.321 264 F C -0.061 175.644 175.800 -0.158 0.000 1.065 264 F CA -0.723 57.204 58.000 -0.122 0.000 0.934 264 F CB 2.370 41.334 39.000 -0.060 0.000 1.215 264 F HN 0.552 nan 8.300 nan 0.000 0.471 265 A N 1.097 123.919 122.820 0.004 0.000 2.604 265 A HA 0.826 5.140 4.320 -0.010 0.000 0.295 265 A C -1.163 176.420 177.584 -0.002 0.000 1.067 265 A CA -0.457 51.482 52.037 -0.164 0.000 0.683 265 A CB 1.635 20.288 19.000 -0.579 0.000 1.281 265 A HN 1.048 nan 8.150 nan 0.000 0.407 266 S N 0.215 115.899 115.700 -0.025 0.000 2.607 266 S HA 0.876 5.340 4.470 -0.010 0.000 0.273 266 S C -1.303 173.225 174.600 -0.120 0.000 1.148 266 S CA -0.706 57.508 58.200 0.022 0.000 0.833 266 S CB 1.233 64.448 63.200 0.024 0.000 1.130 266 S HN 0.949 nan 8.310 nan 0.000 0.470 267 L N 1.243 122.255 121.223 -0.351 0.000 2.388 267 L HA 0.606 4.940 4.340 -0.010 0.000 0.264 267 L C -2.331 174.204 176.870 -0.559 0.000 0.998 267 L CA -2.479 52.024 54.840 -0.562 0.000 0.817 267 L CB 3.110 44.655 42.059 -0.856 0.000 1.338 267 L HN 0.566 nan 8.230 nan 0.000 0.414 268 P HA 0.121 nan 4.420 nan 0.000 0.225 268 P C -0.225 177.016 177.300 -0.098 0.000 1.768 268 P CA 0.208 63.156 63.100 -0.254 0.000 0.943 268 P CB 0.167 31.795 31.700 -0.119 0.000 1.936 269 G N -0.646 108.093 108.800 -0.103 0.000 3.022 269 G HA2 0.634 4.588 3.960 -0.010 0.000 0.284 269 G HA3 0.634 4.588 3.960 -0.010 0.000 0.284 269 G C -0.236 174.769 174.900 0.175 0.000 1.375 269 G CA -0.587 44.651 45.100 0.229 0.000 0.902 269 G HN 0.251 nan 8.290 nan 0.000 0.538 270 G N -1.887 107.075 108.800 0.270 0.000 2.574 270 G HA2 0.344 4.298 3.960 -0.010 0.000 0.248 270 G HA3 0.344 4.298 3.960 -0.010 0.000 0.248 270 G C 0.751 175.848 174.900 0.328 0.000 1.422 270 G CA 0.245 45.502 45.100 0.263 0.000 1.051 270 G HN 0.679 nan 8.290 nan 0.000 0.560 271 H N -1.023 118.123 119.070 0.127 0.000 2.456 271 H HA 0.040 4.590 4.556 -0.010 0.000 0.296 271 H C 0.958 176.123 175.328 -0.272 0.000 1.079 271 H CA 1.138 57.154 56.048 -0.053 0.000 1.322 271 H CB -0.155 29.441 29.762 -0.277 0.000 1.388 271 H HN 0.219 nan 8.280 nan 0.000 0.538 272 F N 0.641 120.661 119.950 0.116 0.000 2.986 272 F HA 0.119 4.640 4.527 -0.009 0.000 0.297 272 F C 0.706 176.392 175.800 -0.189 0.000 1.210 272 F CA -0.589 57.328 58.000 -0.137 0.000 1.346 272 F CB -0.490 38.589 39.000 0.133 0.000 1.007 272 F HN 0.155 nan 8.300 nan 0.000 0.512 273 F N -2.173 117.759 119.950 -0.030 0.000 2.250 273 F HA -0.148 4.373 4.527 -0.010 0.000 0.301 273 F C 1.548 177.384 175.800 0.061 0.000 1.077 273 F CA 0.800 58.852 58.000 0.086 0.000 1.348 273 F CB -1.543 37.453 39.000 -0.006 0.000 1.040 273 F HN -0.049 nan 8.300 nan 0.000 0.509 274 V N 1.405 120.940 119.914 -0.633 0.000 2.469 274 V HA -0.316 3.798 4.120 -0.010 0.000 0.251 274 V C 1.799 177.804 176.094 -0.148 0.000 1.064 274 V CA 2.377 64.450 62.300 -0.378 0.000 1.066 274 V CB -0.964 30.428 31.823 -0.717 0.000 0.667 274 V HN 0.322 nan 8.190 nan 0.000 0.461 275 D N -0.665 119.635 120.400 -0.165 0.000 2.178 275 D HA -0.088 4.546 4.640 -0.010 0.000 0.202 275 D C 2.422 178.601 176.300 -0.202 0.000 0.974 275 D CA 0.831 54.747 54.000 -0.141 0.000 0.841 275 D CB -0.061 40.638 40.800 -0.167 0.000 0.953 275 D HN 0.338 nan 8.370 nan 0.000 0.478 276 R N -0.732 119.654 120.500 -0.190 0.000 2.223 276 R HA 0.139 4.473 4.340 -0.010 0.000 0.198 276 R C 0.038 176.044 176.300 -0.490 0.000 0.984 276 R CA 0.371 56.249 56.100 -0.370 0.000 1.018 276 R CB 0.454 30.483 30.300 -0.452 0.000 0.945 276 R HN 0.184 nan 8.270 nan 0.000 0.479 277 F N 0.803 120.769 119.950 0.026 0.000 2.577 277 F HA 0.292 4.813 4.527 -0.010 0.000 0.342 277 F C -1.685 174.177 175.800 0.102 0.000 1.479 277 F CA -2.090 55.959 58.000 0.082 0.000 1.110 277 F CB 1.319 40.409 39.000 0.150 0.000 1.306 277 F HN -0.156 nan 8.300 nan 0.000 0.554 278 P HA -0.167 nan 4.420 nan 0.000 0.215 278 P C 0.610 178.020 177.300 0.184 0.000 1.157 278 P CA 1.720 64.910 63.100 0.151 0.000 0.868 278 P CB 0.417 32.157 31.700 0.067 0.000 0.788 279 D N -0.218 120.275 120.400 0.156 0.000 2.117 279 D HA -0.136 4.498 4.640 -0.010 0.000 0.197 279 D C 1.809 178.216 176.300 0.179 0.000 0.987 279 D CA 1.119 55.207 54.000 0.146 0.000 0.829 279 D CB -0.458 40.407 40.800 0.108 0.000 0.961 279 D HN 0.198 nan 8.370 nan 0.000 0.460 280 D N -0.354 120.185 120.400 0.230 0.000 2.234 280 D HA -0.050 4.584 4.640 -0.010 0.000 0.205 280 D C 1.830 178.295 176.300 0.275 0.000 0.962 280 D CA 0.830 54.962 54.000 0.220 0.000 0.855 280 D CB 0.029 40.964 40.800 0.226 0.000 0.951 280 D HN 0.163 nan 8.370 nan 0.000 0.500 281 T N 0.982 115.758 114.554 0.369 0.000 2.737 281 T HA -0.098 4.246 4.350 -0.010 0.000 0.265 281 T C 2.095 177.023 174.700 0.381 0.000 1.038 281 T CA 1.331 63.736 62.100 0.509 0.000 1.144 281 T CB -0.120 69.020 68.868 0.453 0.000 0.866 281 T HN 0.152 nan 8.240 nan 0.000 0.434 282 A N 1.767 124.752 122.820 0.274 0.000 1.933 282 A HA -0.125 4.189 4.320 -0.010 0.000 0.218 282 A C 2.277 179.953 177.584 0.153 0.000 1.175 282 A CA 1.873 54.032 52.037 0.204 0.000 0.628 282 A CB -0.601 18.503 19.000 0.174 0.000 0.814 282 A HN 0.461 nan 8.150 nan 0.000 0.444 283 R N -0.169 120.415 120.500 0.140 0.000 2.073 283 R HA -0.105 4.229 4.340 -0.010 0.000 0.234 283 R C 1.933 178.267 176.300 0.056 0.000 1.134 283 R CA 1.962 58.116 56.100 0.090 0.000 0.952 283 R CB -0.431 29.916 30.300 0.079 0.000 0.850 283 R HN 0.511 nan 8.270 nan 0.000 0.433 284 I N 0.979 121.574 120.570 0.042 0.000 2.226 284 I HA -0.287 3.877 4.170 -0.010 0.000 0.245 284 I C 2.272 178.363 176.117 -0.045 0.000 1.100 284 I CA 1.089 62.331 61.300 -0.096 0.000 1.374 284 I CB -0.153 37.630 38.000 -0.362 0.000 1.057 284 I HN 0.260 nan 8.210 nan 0.000 0.413 285 L N 0.092 121.364 121.223 0.080 0.000 2.083 285 L HA -0.203 4.131 4.340 -0.010 0.000 0.209 285 L C 2.759 179.654 176.870 0.041 0.000 1.083 285 L CA 1.206 56.112 54.840 0.111 0.000 0.752 285 L CB -0.560 41.585 42.059 0.144 0.000 0.899 285 L HN 0.230 nan 8.230 nan 0.000 0.433 286 R N 0.329 120.851 120.500 0.035 0.000 2.081 286 R HA -0.215 4.119 4.340 -0.010 0.000 0.235 286 R C 2.234 178.544 176.300 0.016 0.000 1.131 286 R CA 1.723 57.842 56.100 0.031 0.000 0.960 286 R CB -0.077 30.271 30.300 0.079 0.000 0.856 286 R HN 0.379 nan 8.270 nan 0.000 0.436 287 E N -0.467 119.744 120.200 0.018 0.000 2.072 287 E HA -0.222 4.122 4.350 -0.010 0.000 0.191 287 E C 1.743 178.342 176.600 -0.001 0.000 0.985 287 E CA 1.182 57.584 56.400 0.004 0.000 0.801 287 E CB -0.224 29.474 29.700 -0.002 0.000 0.750 287 E HN 0.328 nan 8.360 nan 0.000 0.452 288 F N 1.412 121.294 119.950 -0.113 0.000 2.134 288 F HA -0.135 4.386 4.527 -0.010 0.000 0.299 288 F C 1.858 177.586 175.800 -0.119 0.000 1.097 288 F CA 1.305 59.230 58.000 -0.125 0.000 1.264 288 F CB -0.313 38.594 39.000 -0.154 0.000 1.001 288 F HN 0.004 nan 8.300 nan 0.000 0.479 289 L N -0.620 120.366 121.223 -0.394 0.000 2.083 289 L HA -0.215 4.119 4.340 -0.010 0.000 0.209 289 L C 2.811 179.466 176.870 -0.359 0.000 1.083 289 L CA 1.519 56.033 54.840 -0.543 0.000 0.752 289 L CB -1.048 40.709 42.059 -0.503 0.000 0.899 289 L HN 0.270 nan 8.230 nan 0.000 0.433 290 S N -0.273 115.319 115.700 -0.179 0.000 2.356 290 S HA -0.223 4.241 4.470 -0.010 0.000 0.223 290 S C 1.712 176.220 174.600 -0.153 0.000 1.032 290 S CA 1.687 59.822 58.200 -0.108 0.000 1.005 290 S CB -0.223 62.948 63.200 -0.048 0.000 0.867 290 S HN 0.391 nan 8.310 nan 0.000 0.449 291 D N 1.300 121.584 120.400 -0.192 0.000 2.123 291 D HA -0.025 4.609 4.640 -0.010 0.000 0.196 291 D C 2.254 178.418 176.300 -0.228 0.000 0.992 291 D CA 1.345 55.244 54.000 -0.169 0.000 0.833 291 D CB -0.690 40.033 40.800 -0.129 0.000 0.954 291 D HN 0.501 nan 8.370 nan 0.000 0.455 292 A N 1.142 123.703 122.820 -0.431 0.000 1.858 292 A HA -0.206 4.108 4.320 -0.010 0.000 0.216 292 A C 2.204 179.685 177.584 -0.172 0.000 1.190 292 A CA 1.553 53.358 52.037 -0.386 0.000 0.617 292 A CB -0.528 18.096 19.000 -0.628 0.000 0.827 292 A HN 0.148 nan 8.150 nan 0.000 0.443 293 R N 0.737 121.150 120.500 -0.146 0.000 2.096 293 R HA -0.050 4.284 4.340 -0.010 0.000 0.235 293 R C 1.677 177.951 176.300 -0.044 0.000 1.127 293 R CA 0.956 57.029 56.100 -0.045 0.000 0.968 293 R CB -0.565 29.715 30.300 -0.032 0.000 0.861 293 R HN 0.692 nan 8.270 nan 0.000 0.440 294 S N 0.000 115.661 115.700 -0.064 0.000 2.498 294 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 294 S CA 0.000 58.172 58.200 -0.046 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