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 2j5i_1_A DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPEKRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVDAG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF SPLVACDLAI CADEATFGLS EINWGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLMYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLLDT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.547 174.700 -0.255 0.000 1.109 3 T CA 0.000 61.967 62.100 -0.222 0.000 1.349 3 T CB 0.000 68.804 68.868 -0.106 0.000 0.612 4 Y N 0.837 121.118 120.300 -0.032 0.000 2.511 4 Y HA 0.336 4.886 4.550 -0.000 0.000 0.279 4 Y C 1.581 177.442 175.900 -0.064 0.000 1.157 4 Y CA -0.242 57.821 58.100 -0.062 0.000 1.300 4 Y CB 0.229 38.771 38.460 0.137 0.000 1.052 4 Y HN 0.506 nan 8.280 nan 0.000 0.529 5 E N 0.912 121.154 120.200 0.070 0.000 2.493 5 E HA 0.041 4.391 4.350 -0.000 0.000 0.255 5 E C 1.107 177.700 176.600 -0.012 0.000 0.999 5 E CA 0.924 57.348 56.400 0.041 0.000 0.934 5 E CB 0.235 29.943 29.700 0.013 0.000 0.940 5 E HN 0.662 nan 8.360 nan 0.000 0.473 6 G N 4.659 113.463 108.800 0.006 0.000 2.187 6 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 6 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 6 G C 0.991 175.827 174.900 -0.106 0.000 1.000 6 G CA 0.939 46.024 45.100 -0.026 0.000 0.718 6 G HN 0.678 nan 8.290 nan 0.000 0.519 7 R N -1.314 119.056 120.500 -0.216 0.000 2.115 7 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 7 R C 0.689 176.625 176.300 -0.607 0.000 1.111 7 R CA 1.086 56.849 56.100 -0.562 0.000 0.976 7 R CB 0.025 29.673 30.300 -1.086 0.000 0.870 7 R HN 0.466 nan 8.270 nan 0.000 0.445 8 W N -0.096 121.198 121.300 -0.009 0.000 2.781 8 W HA 0.258 4.918 4.660 -0.000 0.000 0.345 8 W C 0.590 177.083 176.519 -0.043 0.000 1.085 8 W CA -1.042 56.279 57.345 -0.039 0.000 1.198 8 W CB 1.394 30.809 29.460 -0.074 0.000 1.423 8 W HN -0.057 nan 8.180 nan 0.000 0.532 9 K N 0.046 120.550 120.400 0.173 0.000 2.116 9 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 9 K C 1.481 178.114 176.600 0.055 0.000 1.052 9 K CA 2.010 58.345 56.287 0.079 0.000 0.952 9 K CB 0.124 32.653 32.500 0.048 0.000 0.729 9 K HN 0.465 nan 8.250 nan 0.000 0.446 10 T N -2.397 112.182 114.554 0.041 0.000 3.044 10 T HA 0.284 4.634 4.350 -0.000 0.000 0.260 10 T C -0.042 174.605 174.700 -0.088 0.000 1.019 10 T CA -0.616 61.463 62.100 -0.035 0.000 0.921 10 T CB 0.669 69.493 68.868 -0.073 0.000 1.053 10 T HN -0.103 nan 8.240 nan 0.000 0.533 11 V N 0.672 120.556 119.914 -0.051 0.000 2.932 11 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 11 V C -1.148 174.964 176.094 0.030 0.000 1.147 11 V CA -1.173 61.049 62.300 -0.129 0.000 0.951 11 V CB 2.633 34.228 31.823 -0.379 0.000 1.031 11 V HN 0.214 nan 8.190 nan 0.000 0.426 12 K N 1.910 122.314 120.400 0.006 0.000 2.328 12 K HA 0.889 5.209 4.320 -0.000 0.000 0.246 12 K C -1.599 175.040 176.600 0.064 0.000 0.955 12 K CA -0.828 55.522 56.287 0.104 0.000 0.817 12 K CB 2.703 35.247 32.500 0.073 0.000 1.208 12 K HN 0.390 nan 8.250 nan 0.000 0.432 13 V N 2.296 122.303 119.914 0.155 0.000 2.577 13 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 13 V C -1.258 174.956 176.094 0.201 0.000 1.042 13 V CA -0.727 61.631 62.300 0.096 0.000 0.872 13 V CB 1.644 33.431 31.823 -0.060 0.000 0.998 13 V HN 0.916 nan 8.190 nan 0.000 0.423 14 E N 5.028 125.351 120.200 0.204 0.000 2.275 14 E HA 0.674 5.024 4.350 -0.000 0.000 0.270 14 E C -1.477 175.294 176.600 0.285 0.000 0.882 14 E CA -0.584 55.956 56.400 0.233 0.000 0.758 14 E CB 1.946 31.742 29.700 0.161 0.000 1.195 14 E HN 0.530 nan 8.360 nan 0.000 0.419 15 I N 2.881 123.604 120.570 0.256 0.000 2.336 15 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 15 I C -0.249 175.993 176.117 0.209 0.000 0.991 15 I CA -0.727 60.710 61.300 0.227 0.000 1.227 15 I CB 1.512 39.633 38.000 0.201 0.000 1.366 15 I HN 0.588 nan 8.210 nan 0.000 0.466 16 E N 5.216 125.558 120.200 0.236 0.000 2.183 16 E HA 0.120 4.470 4.350 -0.000 0.000 0.250 16 E C -0.924 175.757 176.600 0.136 0.000 0.901 16 E CA -0.549 55.971 56.400 0.200 0.000 0.741 16 E CB 0.829 30.709 29.700 0.301 0.000 1.182 16 E HN 0.490 nan 8.360 nan 0.000 0.425 17 D N 2.691 123.150 120.400 0.098 0.000 2.829 17 D HA -0.238 4.402 4.640 -0.000 0.000 0.219 17 D C 0.890 177.224 176.300 0.057 0.000 1.239 17 D CA 1.978 56.020 54.000 0.069 0.000 0.685 17 D CB -0.980 39.855 40.800 0.057 0.000 0.950 17 D HN 0.927 nan 8.370 nan 0.000 0.398 18 G N -0.029 108.806 108.800 0.057 0.000 2.232 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 18 G C 0.533 175.439 174.900 0.009 0.000 0.996 18 G CA -0.006 45.116 45.100 0.036 0.000 0.626 18 G HN 0.559 nan 8.290 nan 0.000 0.509 19 I N 2.245 122.812 120.570 -0.005 0.000 2.297 19 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 19 I C 0.762 176.798 176.117 -0.135 0.000 1.033 19 I CA -0.247 60.972 61.300 -0.136 0.000 1.253 19 I CB 1.542 39.398 38.000 -0.241 0.000 1.396 19 I HN 0.272 nan 8.210 nan 0.000 0.476 20 A N 7.699 130.439 122.820 -0.133 0.000 2.391 20 A HA 0.527 4.847 4.320 -0.000 0.000 0.316 20 A C -0.493 177.010 177.584 -0.135 0.000 1.381 20 A CA -0.295 51.718 52.037 -0.040 0.000 0.998 20 A CB -0.387 18.613 19.000 0.000 0.000 1.147 20 A HN 0.548 nan 8.150 nan 0.000 0.545 21 F N 2.167 122.134 119.950 0.028 0.000 2.467 21 F HA 0.358 4.885 4.527 -0.000 0.000 0.362 21 F C 0.399 176.184 175.800 -0.025 0.000 1.090 21 F CA 0.143 58.152 58.000 0.015 0.000 1.202 21 F CB 1.256 40.272 39.000 0.028 0.000 1.113 21 F HN 0.244 nan 8.300 nan 0.000 0.541 22 V N 6.014 125.984 119.914 0.094 0.000 2.357 22 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 22 V C -0.130 175.943 176.094 -0.036 0.000 1.018 22 V CA -0.693 61.581 62.300 -0.045 0.000 0.841 22 V CB 1.464 33.194 31.823 -0.155 0.000 0.991 22 V HN 0.501 nan 8.190 nan 0.000 0.437 23 I N 5.761 126.294 120.570 -0.063 0.000 2.411 23 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 23 I C -0.124 175.912 176.117 -0.134 0.000 1.012 23 I CA -0.341 60.925 61.300 -0.055 0.000 1.119 23 I CB 1.508 39.507 38.000 -0.002 0.000 1.261 23 I HN 0.376 nan 8.210 nan 0.000 0.448 24 L N 6.064 127.166 121.223 -0.202 0.000 2.499 24 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 24 L C 0.683 177.472 176.870 -0.135 0.000 1.195 24 L CA 0.391 55.093 54.840 -0.229 0.000 0.882 24 L CB 0.002 41.886 42.059 -0.292 0.000 1.133 24 L HN 0.716 nan 8.230 nan 0.000 0.483 25 N N 3.769 122.402 118.700 -0.112 0.000 2.765 25 N HA 0.258 4.998 4.740 -0.000 0.000 0.277 25 N C -0.647 174.835 175.510 -0.047 0.000 1.750 25 N CA -0.396 52.619 53.050 -0.059 0.000 0.827 25 N CB 0.414 38.880 38.487 -0.035 0.000 1.200 25 N HN 0.626 nan 8.380 nan 0.000 0.494 26 R N 1.362 121.834 120.500 -0.047 0.000 2.674 26 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 26 R C -1.976 174.308 176.300 -0.026 0.000 1.492 26 R CA -1.159 54.921 56.100 -0.035 0.000 1.624 26 R CB 1.187 31.463 30.300 -0.041 0.000 1.307 26 R HN 0.309 nan 8.270 nan 0.000 0.683 27 P HA -0.214 nan 4.420 nan 0.000 0.220 27 P C 1.043 178.336 177.300 -0.011 0.000 1.148 27 P CA 1.218 64.316 63.100 -0.004 0.000 0.803 27 P CB 0.337 32.041 31.700 0.006 0.000 0.782 28 E N 1.087 121.276 120.200 -0.019 0.000 2.333 28 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 28 E C 1.036 177.609 176.600 -0.045 0.000 1.007 28 E CA 1.151 57.534 56.400 -0.029 0.000 0.845 28 E CB -0.540 29.145 29.700 -0.025 0.000 0.766 28 E HN 0.239 nan 8.360 nan 0.000 0.507 29 K N 0.554 120.927 120.400 -0.045 0.000 2.478 29 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 29 K C -0.118 176.444 176.600 -0.063 0.000 1.033 29 K CA -0.467 55.785 56.287 -0.059 0.000 1.091 29 K CB 0.792 33.264 32.500 -0.047 0.000 0.844 29 K HN 0.004 nan 8.250 nan 0.000 0.507 30 R N 1.585 122.056 120.500 -0.049 0.000 3.516 30 R HA -0.165 4.175 4.340 -0.000 0.000 0.271 30 R C -0.694 175.609 176.300 0.006 0.000 1.098 30 R CA 0.541 56.628 56.100 -0.022 0.000 0.732 30 R CB -2.173 28.068 30.300 -0.099 0.000 1.152 30 R HN 0.444 nan 8.270 nan 0.000 0.455 31 N N -2.831 115.860 118.700 -0.015 0.000 2.725 31 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 31 N C 0.216 175.712 175.510 -0.023 0.000 1.103 31 N CA 1.376 54.405 53.050 -0.036 0.000 0.707 31 N CB -1.223 37.225 38.487 -0.065 0.000 1.043 31 N HN 0.656 nan 8.380 nan 0.000 0.553 32 A N 0.201 123.013 122.820 -0.013 0.000 2.565 32 A HA 0.228 4.548 4.320 -0.000 0.000 0.237 32 A C 1.011 178.600 177.584 0.008 0.000 1.053 32 A CA 0.286 52.324 52.037 0.003 0.000 0.755 32 A CB 0.140 19.130 19.000 -0.017 0.000 0.980 32 A HN 0.328 nan 8.150 nan 0.000 0.506 33 M N 3.847 123.472 119.600 0.042 0.000 2.201 33 M HA 0.187 4.667 4.480 -0.000 0.000 0.345 33 M C 0.610 176.945 176.300 0.057 0.000 1.352 33 M CA -0.008 55.337 55.300 0.074 0.000 1.218 33 M CB 0.302 33.016 32.600 0.190 0.000 1.512 33 M HN 0.810 nan 8.290 nan 0.000 0.447 34 S N 2.856 118.576 115.700 0.034 0.000 2.652 34 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 34 S C -2.098 172.539 174.600 0.062 0.000 1.243 34 S CA -1.300 56.924 58.200 0.040 0.000 0.999 34 S CB 0.772 63.982 63.200 0.016 0.000 0.973 34 S HN 0.346 nan 8.310 nan 0.000 0.544 35 P HA -0.069 nan 4.420 nan 0.000 0.216 35 P C 1.418 178.744 177.300 0.044 0.000 1.150 35 P CA 1.457 64.607 63.100 0.082 0.000 0.843 35 P CB -0.326 31.422 31.700 0.079 0.000 0.787 36 T N -0.115 114.452 114.554 0.021 0.000 2.684 36 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 36 T C 1.734 176.410 174.700 -0.041 0.000 1.036 36 T CA 1.065 63.166 62.100 0.001 0.000 1.148 36 T CB -1.008 67.862 68.868 0.003 0.000 0.863 36 T HN 0.075 nan 8.240 nan 0.000 0.436 37 L N 1.277 122.464 121.223 -0.060 0.000 2.042 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 37 L C 2.241 178.954 176.870 -0.261 0.000 1.076 37 L CA 1.458 56.202 54.840 -0.162 0.000 0.749 37 L CB -0.388 41.586 42.059 -0.141 0.000 0.893 37 L HN 0.161 nan 8.230 nan 0.000 0.432 38 N N 0.297 118.953 118.700 -0.074 0.000 2.084 38 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 38 N C 1.868 177.332 175.510 -0.077 0.000 1.030 38 N CA 1.562 54.628 53.050 0.027 0.000 0.849 38 N CB -0.363 38.286 38.487 0.271 0.000 1.012 38 N HN 0.395 nan 8.380 nan 0.000 0.423 39 R N 1.062 121.539 120.500 -0.039 0.000 2.081 39 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 39 R C 1.974 178.212 176.300 -0.102 0.000 1.131 39 R CA 1.095 57.175 56.100 -0.033 0.000 0.960 39 R CB -0.149 30.157 30.300 0.010 0.000 0.856 39 R HN 0.467 nan 8.270 nan 0.000 0.436 40 E N 0.037 120.134 120.200 -0.170 0.000 2.072 40 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 40 E C 2.039 178.285 176.600 -0.590 0.000 0.985 40 E CA 0.849 57.081 56.400 -0.280 0.000 0.801 40 E CB 0.002 29.570 29.700 -0.220 0.000 0.750 40 E HN 0.202 nan 8.360 nan 0.000 0.452 41 M N 0.452 119.641 119.600 -0.686 0.000 2.159 41 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 41 M C 2.307 178.325 176.300 -0.471 0.000 1.063 41 M CA 1.193 55.986 55.300 -0.846 0.000 1.110 41 M CB -0.649 30.971 32.600 -1.633 0.000 1.374 41 M HN 0.151 nan 8.290 nan 0.000 0.411 42 I N 0.170 120.585 120.570 -0.259 0.000 2.127 42 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 42 I C 2.202 178.266 176.117 -0.088 0.000 1.075 42 I CA 1.630 62.888 61.300 -0.070 0.000 1.334 42 I CB -0.505 37.495 38.000 0.000 0.000 1.040 42 I HN 0.246 nan 8.210 nan 0.000 0.405 43 D N 0.509 120.847 120.400 -0.103 0.000 2.123 43 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 43 D C 2.168 178.425 176.300 -0.073 0.000 0.992 43 D CA 1.178 55.185 54.000 0.011 0.000 0.833 43 D CB 0.029 40.945 40.800 0.194 0.000 0.954 43 D HN 0.080 nan 8.370 nan 0.000 0.455 44 V N 0.514 120.150 119.914 -0.463 0.000 2.255 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 44 V C 2.729 178.662 176.094 -0.268 0.000 1.051 44 V CA 1.457 63.379 62.300 -0.630 0.000 1.018 44 V CB -0.555 30.668 31.823 -1.000 0.000 0.641 44 V HN 0.305 nan 8.190 nan 0.000 0.445 45 L N -0.499 120.601 121.223 -0.204 0.000 2.017 45 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 45 L C 2.600 179.568 176.870 0.163 0.000 1.073 45 L CA 1.791 56.606 54.840 -0.042 0.000 0.745 45 L CB -0.700 41.317 42.059 -0.070 0.000 0.894 45 L HN 0.389 nan 8.230 nan 0.000 0.432 46 E N -0.412 119.849 120.200 0.102 0.000 2.058 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 46 E C 2.105 178.781 176.600 0.127 0.000 0.997 46 E CA 1.900 58.374 56.400 0.122 0.000 0.801 46 E CB -0.120 29.634 29.700 0.089 0.000 0.746 46 E HN 0.449 nan 8.360 nan 0.000 0.450 47 T N 1.343 115.974 114.554 0.129 0.000 2.746 47 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 47 T C 1.906 176.709 174.700 0.170 0.000 1.039 47 T CA 0.810 63.018 62.100 0.180 0.000 1.142 47 T CB -0.133 68.902 68.868 0.277 0.000 0.866 47 T HN 0.090 nan 8.240 nan 0.000 0.444 48 L N 0.635 121.933 121.223 0.124 0.000 2.217 48 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 48 L C 2.787 179.755 176.870 0.164 0.000 1.107 48 L CA 1.019 55.939 54.840 0.134 0.000 0.783 48 L CB -0.463 41.645 42.059 0.082 0.000 0.919 48 L HN 0.355 nan 8.230 nan 0.000 0.442 49 E N 0.134 120.439 120.200 0.174 0.000 2.085 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 49 E C 1.696 178.304 176.600 0.013 0.000 0.994 49 E CA 1.132 57.538 56.400 0.010 0.000 0.801 49 E CB 0.217 29.892 29.700 -0.042 0.000 0.743 49 E HN 0.440 nan 8.360 nan 0.000 0.453 50 Q N 0.555 120.392 119.800 0.061 0.000 2.360 50 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 50 Q C -0.278 175.769 176.000 0.078 0.000 0.915 50 Q CA 0.253 56.090 55.803 0.057 0.000 0.943 50 Q CB 0.296 29.072 28.738 0.063 0.000 1.064 50 Q HN 0.150 nan 8.270 nan 0.000 0.511 51 D N 1.810 122.276 120.400 0.110 0.000 2.347 51 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 51 D C -1.644 174.713 176.300 0.094 0.000 1.149 51 D CA -2.065 52.015 54.000 0.133 0.000 0.850 51 D CB 1.566 42.503 40.800 0.228 0.000 1.061 51 D HN -0.074 nan 8.370 nan 0.000 0.487 52 P HA -0.034 nan 4.420 nan 0.000 0.230 52 P C 0.824 178.156 177.300 0.053 0.000 1.158 52 P CA 0.384 63.513 63.100 0.048 0.000 0.769 52 P CB 0.233 31.954 31.700 0.034 0.000 0.807 53 A N -0.260 122.604 122.820 0.074 0.000 2.167 53 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 53 A C 1.429 179.064 177.584 0.085 0.000 1.151 53 A CA 0.608 52.691 52.037 0.077 0.000 0.735 53 A CB -0.669 18.386 19.000 0.091 0.000 0.802 53 A HN 0.266 nan 8.150 nan 0.000 0.467 54 A N -0.553 122.322 122.820 0.091 0.000 2.258 54 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 54 A C 0.988 178.606 177.584 0.056 0.000 1.279 54 A CA 0.080 52.166 52.037 0.082 0.000 0.876 54 A CB 0.661 19.726 19.000 0.108 0.000 1.170 54 A HN 0.514 nan 8.150 nan 0.000 0.520 55 G N 0.963 109.784 108.800 0.035 0.000 2.748 55 G HA2 0.399 4.359 3.960 -0.000 0.000 0.204 55 G HA3 0.399 4.359 3.960 -0.000 0.000 0.204 55 G C 0.129 175.042 174.900 0.020 0.000 1.095 55 G CA 0.905 46.018 45.100 0.022 0.000 0.775 55 G HN 1.224 nan 8.290 nan 0.000 0.531 56 V N 0.607 120.523 119.914 0.004 0.000 2.841 56 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 56 V C -1.724 174.347 176.094 -0.039 0.000 1.090 56 V CA -0.943 61.353 62.300 -0.006 0.000 0.930 56 V CB 2.250 34.049 31.823 -0.039 0.000 1.014 56 V HN 0.011 nan 8.190 nan 0.000 0.425 57 L N 5.946 127.162 121.223 -0.011 0.000 2.307 57 L HA 0.679 5.019 4.340 -0.000 0.000 0.284 57 L C -0.375 176.433 176.870 -0.103 0.000 1.023 57 L CA -0.114 54.690 54.840 -0.060 0.000 0.810 57 L CB 1.955 43.996 42.059 -0.030 0.000 1.231 57 L HN 0.518 nan 8.230 nan 0.000 0.423 58 V N 4.669 124.474 119.914 -0.182 0.000 2.378 58 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 58 V C -0.513 175.604 176.094 0.038 0.000 1.016 58 V CA -0.688 61.542 62.300 -0.116 0.000 0.840 58 V CB 1.690 33.309 31.823 -0.340 0.000 0.994 58 V HN 0.467 nan 8.190 nan 0.000 0.431 59 L N 5.421 126.728 121.223 0.141 0.000 2.264 59 L HA 0.828 5.168 4.340 -0.000 0.000 0.289 59 L C -0.008 177.084 176.870 0.370 0.000 1.044 59 L CA 1.118 56.069 54.840 0.184 0.000 0.807 59 L CB 1.413 43.608 42.059 0.227 0.000 1.192 59 L HN 0.798 nan 8.230 nan 0.000 0.425 60 T N 2.592 117.262 114.554 0.193 0.000 2.754 60 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 60 T C -0.779 173.904 174.700 -0.028 0.000 1.205 60 T CA -0.158 62.109 62.100 0.280 0.000 1.009 60 T CB 1.367 70.425 68.868 0.316 0.000 1.368 60 T HN 0.823 nan 8.240 nan 0.000 0.509 61 G N 0.575 109.408 108.800 0.055 0.000 2.452 61 G HA2 0.675 4.635 3.960 -0.000 0.000 0.324 61 G HA3 0.675 4.635 3.960 -0.000 0.000 0.324 61 G C -0.396 174.519 174.900 0.026 0.000 1.214 61 G CA -0.256 44.822 45.100 -0.037 0.000 0.947 61 G HN 0.931 nan 8.290 nan 0.000 0.478 62 A N 0.809 123.626 122.820 -0.006 0.000 2.425 62 A HA 0.742 5.062 4.320 -0.000 0.000 0.249 62 A C 1.352 178.956 177.584 0.033 0.000 1.084 62 A CA 1.126 53.169 52.037 0.009 0.000 0.781 62 A CB -0.168 18.828 19.000 -0.008 0.000 1.019 62 A HN 2.673 nan 8.150 nan 0.000 0.490 63 G N 1.314 110.137 108.800 0.037 0.000 2.528 63 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.262 63 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.262 63 G C 0.649 175.600 174.900 0.086 0.000 1.200 63 G CA 0.519 45.652 45.100 0.054 0.000 0.951 63 G HN 0.774 nan 8.290 nan 0.000 0.566 64 E N 0.619 120.897 120.200 0.129 0.000 2.208 64 E HA 0.284 4.634 4.350 -0.000 0.000 0.193 64 E C 1.553 178.308 176.600 0.258 0.000 0.988 64 E CA 0.815 57.329 56.400 0.191 0.000 0.828 64 E CB 0.017 29.902 29.700 0.309 0.000 0.763 64 E HN 0.820 nan 8.360 nan 0.000 0.478 65 A N -0.229 122.774 122.820 0.306 0.000 2.281 65 A HA 0.268 4.588 4.320 -0.000 0.000 0.329 65 A C -0.186 177.569 177.584 0.284 0.000 1.122 65 A CA -0.599 51.674 52.037 0.393 0.000 0.850 65 A CB 0.631 19.846 19.000 0.359 0.000 1.207 65 A HN 0.269 nan 8.150 nan 0.000 0.495 66 W N 0.890 122.246 121.300 0.094 0.000 2.651 66 W HA 0.273 4.933 4.660 -0.000 0.000 0.311 66 W C 0.752 177.332 176.519 0.100 0.000 1.114 66 W CA 1.967 59.347 57.345 0.058 0.000 1.490 66 W CB -0.004 29.454 29.460 -0.004 0.000 1.182 66 W HN 0.683 nan 8.180 nan 0.000 0.495 67 T N -0.972 113.767 114.554 0.307 0.000 3.041 67 T HA 0.476 4.826 4.350 -0.000 0.000 0.321 67 T C 0.179 175.065 174.700 0.311 0.000 1.184 67 T CA -0.124 62.078 62.100 0.170 0.000 1.050 67 T CB 1.162 70.034 68.868 0.007 0.000 1.159 67 T HN 0.200 nan 8.240 nan 0.000 0.469 68 A N 2.608 125.553 122.820 0.209 0.000 2.239 68 A HA 0.587 4.907 4.320 -0.000 0.000 0.209 68 A C 1.539 179.262 177.584 0.231 0.000 1.171 68 A CA 1.366 53.517 52.037 0.191 0.000 0.768 68 A CB -1.246 17.743 19.000 -0.019 0.000 0.790 68 A HN 2.045 nan 8.150 nan 0.000 0.478 69 G N -1.417 107.512 108.800 0.215 0.000 2.418 69 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.206 69 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.206 69 G C -0.014 174.949 174.900 0.105 0.000 1.202 69 G CA -0.223 44.996 45.100 0.199 0.000 1.061 69 G HN 0.375 nan 8.290 nan 0.000 0.563 70 M N 1.294 120.932 119.600 0.063 0.000 2.238 70 M HA 0.237 4.717 4.480 -0.000 0.000 0.347 70 M C -0.139 176.143 176.300 -0.031 0.000 1.173 70 M CA -0.123 55.169 55.300 -0.014 0.000 1.147 70 M CB 0.511 33.048 32.600 -0.104 0.000 1.547 70 M HN 0.551 nan 8.290 nan 0.000 0.455 71 D N 4.503 124.882 120.400 -0.034 0.000 2.470 71 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 71 D C 0.872 177.130 176.300 -0.070 0.000 1.196 71 D CA 0.114 54.093 54.000 -0.036 0.000 0.979 71 D CB 0.205 40.999 40.800 -0.009 0.000 1.059 71 D HN 0.609 nan 8.370 nan 0.000 0.515 72 L N 2.917 124.071 121.223 -0.116 0.000 2.056 72 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 72 L C 2.383 179.162 176.870 -0.152 0.000 1.078 72 L CA 0.897 55.587 54.840 -0.250 0.000 0.749 72 L CB -0.306 41.663 42.059 -0.149 0.000 0.901 72 L HN 0.273 nan 8.230 nan 0.000 0.433 73 K N 0.889 121.289 120.400 0.001 0.000 2.015 73 K HA -0.294 4.026 4.320 -0.000 0.000 0.216 73 K C 2.030 178.671 176.600 0.068 0.000 1.052 73 K CA 2.094 58.426 56.287 0.075 0.000 0.937 73 K CB -0.192 32.324 32.500 0.026 0.000 0.719 73 K HN 0.064 nan 8.250 nan 0.000 0.446 74 E N -0.661 119.556 120.200 0.030 0.000 2.106 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 74 E C 1.947 178.571 176.600 0.041 0.000 0.984 74 E CA 1.441 57.860 56.400 0.033 0.000 0.806 74 E CB -0.515 29.199 29.700 0.023 0.000 0.750 74 E HN 0.522 nan 8.360 nan 0.000 0.458 75 Y N -0.311 119.914 120.300 -0.125 0.000 2.097 75 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 75 Y C 1.865 177.718 175.900 -0.078 0.000 1.152 75 Y CA 2.203 60.203 58.100 -0.168 0.000 1.136 75 Y CB -0.437 37.807 38.460 -0.360 0.000 0.975 75 Y HN 0.089 nan 8.280 nan 0.000 0.498 76 F N -0.001 119.966 119.950 0.029 0.000 2.134 76 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 76 F C 2.749 178.488 175.800 -0.102 0.000 1.097 76 F CA 1.174 59.128 58.000 -0.077 0.000 1.264 76 F CB -0.422 38.606 39.000 0.048 0.000 1.001 76 F HN -0.032 nan 8.300 nan 0.000 0.479 77 R N 1.063 121.637 120.500 0.123 0.000 2.112 77 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 77 R C 1.930 178.227 176.300 -0.006 0.000 1.137 77 R CA 2.333 58.461 56.100 0.047 0.000 0.944 77 R CB -0.339 29.981 30.300 0.034 0.000 0.857 77 R HN 0.344 nan 8.270 nan 0.000 0.435 78 E N -0.516 119.655 120.200 -0.048 0.000 2.072 78 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 78 E C 2.077 178.616 176.600 -0.101 0.000 0.982 78 E CA 1.229 57.589 56.400 -0.067 0.000 0.803 78 E CB 0.085 29.747 29.700 -0.062 0.000 0.755 78 E HN 0.179 nan 8.360 nan 0.000 0.453 79 V N 2.271 122.068 119.914 -0.196 0.000 2.407 79 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 79 V C 1.600 177.650 176.094 -0.074 0.000 1.055 79 V CA 1.945 64.134 62.300 -0.185 0.000 1.049 79 V CB -0.431 31.180 31.823 -0.353 0.000 0.662 79 V HN 0.176 nan 8.190 nan 0.000 0.455 80 D N 0.618 120.994 120.400 -0.040 0.000 2.117 80 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 80 D C 2.138 178.426 176.300 -0.020 0.000 0.987 80 D CA 1.703 55.690 54.000 -0.021 0.000 0.829 80 D CB -0.298 40.498 40.800 -0.007 0.000 0.961 80 D HN 0.464 nan 8.370 nan 0.000 0.460 81 A N 0.606 123.413 122.820 -0.020 0.000 2.021 81 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 81 A C 1.553 179.127 177.584 -0.016 0.000 1.163 81 A CA 1.055 53.083 52.037 -0.015 0.000 0.676 81 A CB -0.476 18.517 19.000 -0.012 0.000 0.818 81 A HN 0.242 nan 8.150 nan 0.000 0.453 82 G N -0.082 108.705 108.800 -0.023 0.000 2.543 82 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 82 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 82 G C -2.310 172.582 174.900 -0.013 0.000 1.310 82 G CA -1.080 44.010 45.100 -0.018 0.000 1.025 82 G HN 0.229 nan 8.290 nan 0.000 0.502 83 P HA 0.114 nan 4.420 nan 0.000 0.274 83 P C 0.613 177.913 177.300 -0.001 0.000 1.246 83 P CA -0.408 62.691 63.100 -0.002 0.000 0.795 83 P CB 1.312 33.014 31.700 0.002 0.000 1.006 84 E N 1.019 121.221 120.200 0.004 0.000 2.130 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 84 E C 1.533 178.142 176.600 0.016 0.000 0.998 84 E CA 1.281 57.687 56.400 0.010 0.000 0.806 84 E CB -0.213 29.495 29.700 0.014 0.000 0.738 84 E HN 0.499 nan 8.360 nan 0.000 0.459 85 I N 0.653 121.233 120.570 0.016 0.000 3.001 85 I HA -0.190 3.980 4.170 -0.000 0.000 0.268 85 I C 2.207 178.338 176.117 0.023 0.000 1.267 85 I CA 0.108 61.421 61.300 0.022 0.000 1.472 85 I CB 0.044 38.056 38.000 0.020 0.000 1.089 85 I HN 0.106 nan 8.210 nan 0.000 0.468 86 L N 0.549 121.780 121.223 0.013 0.000 2.131 86 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 86 L C 2.332 179.215 176.870 0.022 0.000 1.092 86 L CA 1.870 56.716 54.840 0.010 0.000 0.759 86 L CB -0.792 41.261 42.059 -0.010 0.000 0.903 86 L HN 0.360 nan 8.230 nan 0.000 0.435 87 Q N -0.816 118.999 119.800 0.024 0.000 2.096 87 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 87 Q C 2.038 178.104 176.000 0.110 0.000 0.982 87 Q CA 1.817 57.663 55.803 0.071 0.000 0.850 87 Q CB -0.039 28.750 28.738 0.085 0.000 0.901 87 Q HN 0.539 nan 8.270 nan 0.000 0.422 88 E N 0.630 120.877 120.200 0.078 0.000 2.049 88 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 88 E C 1.872 178.513 176.600 0.069 0.000 1.007 88 E CA 1.406 57.849 56.400 0.072 0.000 0.809 88 E CB -0.182 29.549 29.700 0.052 0.000 0.749 88 E HN 0.333 nan 8.360 nan 0.000 0.450 89 K N 0.661 121.096 120.400 0.057 0.000 2.026 89 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 89 K C 2.293 178.934 176.600 0.069 0.000 1.048 89 K CA 1.119 57.437 56.287 0.051 0.000 0.929 89 K CB -0.163 32.361 32.500 0.040 0.000 0.713 89 K HN 0.034 nan 8.250 nan 0.000 0.439 90 I N 0.593 121.220 120.570 0.096 0.000 2.252 90 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 90 I C 2.493 178.694 176.117 0.140 0.000 1.102 90 I CA 1.228 62.611 61.300 0.139 0.000 1.385 90 I CB -0.192 37.934 38.000 0.209 0.000 1.064 90 I HN 0.191 nan 8.210 nan 0.000 0.414 91 R N 0.217 120.804 120.500 0.146 0.000 2.081 91 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 91 R C 2.431 178.764 176.300 0.056 0.000 1.131 91 R CA 1.233 57.394 56.100 0.102 0.000 0.960 91 R CB -0.372 29.997 30.300 0.114 0.000 0.856 91 R HN 0.290 nan 8.270 nan 0.000 0.436 92 R N 1.429 121.957 120.500 0.046 0.000 2.091 92 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 92 R C 1.639 177.922 176.300 -0.028 0.000 1.136 92 R CA 1.844 57.945 56.100 0.001 0.000 0.959 92 R CB 0.008 30.313 30.300 0.009 0.000 0.856 92 R HN 0.288 nan 8.270 nan 0.000 0.437 93 E N -0.338 119.874 120.200 0.020 0.000 2.152 93 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 93 E C 1.924 178.569 176.600 0.075 0.000 0.983 93 E CA 0.885 57.313 56.400 0.046 0.000 0.818 93 E CB -0.021 29.725 29.700 0.077 0.000 0.758 93 E HN 0.480 nan 8.360 nan 0.000 0.467 94 A N 0.976 123.824 122.820 0.046 0.000 1.877 94 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 94 A C 2.343 179.768 177.584 -0.266 0.000 1.186 94 A CA 1.605 53.629 52.037 -0.022 0.000 0.620 94 A CB -0.497 18.499 19.000 -0.007 0.000 0.822 94 A HN 0.114 nan 8.150 nan 0.000 0.443 95 S N -0.674 114.888 115.700 -0.229 0.000 2.382 95 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 95 S C 2.107 176.211 174.600 -0.826 0.000 1.027 95 S CA 1.588 59.457 58.200 -0.552 0.000 0.991 95 S CB -0.299 62.667 63.200 -0.390 0.000 0.823 95 S HN 0.665 nan 8.310 nan 0.000 0.469 96 Q N 1.313 120.854 119.800 -0.433 0.000 2.045 96 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 96 Q C 1.961 177.833 176.000 -0.215 0.000 0.991 96 Q CA 2.187 57.803 55.803 -0.310 0.000 0.851 96 Q CB -0.478 28.192 28.738 -0.113 0.000 0.911 96 Q HN 0.849 nan 8.270 nan 0.000 0.418 97 W N -0.341 120.822 121.300 -0.229 0.000 2.523 97 W HA 0.014 4.674 4.660 -0.000 0.000 0.278 97 W C 1.312 177.736 176.519 -0.158 0.000 1.236 97 W CA 0.685 57.919 57.345 -0.185 0.000 1.306 97 W CB -0.500 28.860 29.460 -0.167 0.000 1.101 97 W HN 0.218 nan 8.180 nan 0.000 0.577 98 Q N -0.052 119.161 119.800 -0.979 0.000 2.119 98 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 98 Q C 1.946 177.808 176.000 -0.230 0.000 0.972 98 Q CA 2.697 57.930 55.803 -0.950 0.000 0.847 98 Q CB -0.323 27.935 28.738 -0.799 0.000 0.903 98 Q HN 0.666 nan 8.270 nan 0.000 0.433 99 W N -2.501 118.664 121.300 -0.225 0.000 2.948 99 W HA 0.298 4.958 4.660 -0.000 0.000 0.171 99 W C 1.068 177.560 176.519 -0.045 0.000 0.925 99 W CA -0.310 56.972 57.345 -0.105 0.000 1.263 99 W CB -0.165 29.238 29.460 -0.096 0.000 0.657 99 W HN -0.158 nan 8.180 nan 0.000 0.809 100 K N 1.665 121.617 120.400 -0.748 0.000 2.032 100 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 100 K C 2.156 178.674 176.600 -0.138 0.000 1.048 100 K CA 2.271 58.263 56.287 -0.493 0.000 0.927 100 K CB -0.242 31.843 32.500 -0.690 0.000 0.712 100 K HN 0.075 nan 8.250 nan 0.000 0.441 101 L N 0.089 121.253 121.223 -0.099 0.000 2.162 101 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 101 L C 2.226 179.191 176.870 0.159 0.000 1.086 101 L CA 0.235 55.114 54.840 0.065 0.000 0.778 101 L CB -0.122 41.994 42.059 0.094 0.000 0.928 101 L HN 0.148 nan 8.230 nan 0.000 0.446 102 L N -0.126 121.142 121.223 0.074 0.000 2.162 102 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 102 L C 2.628 179.594 176.870 0.161 0.000 1.086 102 L CA 1.406 56.287 54.840 0.068 0.000 0.778 102 L CB -0.490 41.586 42.059 0.027 0.000 0.928 102 L HN 0.076 nan 8.230 nan 0.000 0.446 103 R N -0.824 119.781 120.500 0.175 0.000 2.081 103 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 103 R C 0.715 177.106 176.300 0.153 0.000 1.131 103 R CA 1.321 57.529 56.100 0.180 0.000 0.960 103 R CB -0.013 30.416 30.300 0.216 0.000 0.856 103 R HN 0.238 nan 8.270 nan 0.000 0.436 104 M N 0.827 120.479 119.600 0.085 0.000 3.123 104 M HA 0.109 4.589 4.480 -0.000 0.000 0.283 104 M C -1.037 175.315 176.300 0.086 0.000 1.191 104 M CA -0.661 54.557 55.300 -0.136 0.000 1.012 104 M CB -0.194 32.171 32.600 -0.393 0.000 1.247 104 M HN 0.059 nan 8.290 nan 0.000 0.542 105 Y N 0.404 120.796 120.300 0.153 0.000 2.578 105 Y HA 0.140 4.690 4.550 -0.000 0.000 0.339 105 Y C 1.486 177.556 175.900 0.284 0.000 1.231 105 Y CA 0.280 58.483 58.100 0.172 0.000 1.461 105 Y CB 1.094 39.630 38.460 0.126 0.000 1.323 105 Y HN 0.519 nan 8.280 nan 0.000 0.590 106 A N 5.093 127.721 122.820 -0.320 0.000 2.067 106 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 106 A C 0.546 178.022 177.584 -0.180 0.000 1.158 106 A CA 0.971 52.894 52.037 -0.189 0.000 0.661 106 A CB -0.225 18.620 19.000 -0.259 0.000 0.801 106 A HN 0.691 nan 8.150 nan 0.000 0.452 107 K N -0.157 120.130 120.400 -0.188 0.000 2.221 107 K HA 0.448 4.768 4.320 -0.000 0.000 0.243 107 K C -2.952 173.756 176.600 0.180 0.000 0.968 107 K CA -2.509 53.795 56.287 0.028 0.000 0.846 107 K CB 1.338 33.882 32.500 0.074 0.000 1.141 107 K HN -0.044 nan 8.250 nan 0.000 0.434 108 P HA 0.029 nan 4.420 nan 0.000 0.272 108 P C -0.857 176.514 177.300 0.118 0.000 1.223 108 P CA -0.196 62.962 63.100 0.097 0.000 0.784 108 P CB 0.672 32.394 31.700 0.037 0.000 0.923 109 T N -0.446 114.170 114.554 0.103 0.000 2.893 109 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 109 T C -0.381 174.349 174.700 0.050 0.000 1.027 109 T CA -0.728 61.417 62.100 0.074 0.000 0.988 109 T CB 0.894 69.810 68.868 0.080 0.000 1.043 109 T HN 0.213 nan 8.240 nan 0.000 0.461 110 I N 1.595 122.186 120.570 0.035 0.000 2.499 110 I HA 0.600 4.770 4.170 -0.000 0.000 0.288 110 I C 0.128 176.293 176.117 0.081 0.000 1.048 110 I CA -1.370 59.950 61.300 0.034 0.000 1.062 110 I CB 2.025 40.028 38.000 0.004 0.000 1.238 110 I HN 0.956 nan 8.210 nan 0.000 0.426 111 A N 7.276 130.145 122.820 0.081 0.000 2.362 111 A HA 0.578 4.898 4.320 -0.000 0.000 0.276 111 A C -0.288 177.318 177.584 0.037 0.000 1.153 111 A CA -0.258 51.857 52.037 0.131 0.000 0.813 111 A CB 0.476 19.467 19.000 -0.016 0.000 1.081 111 A HN 0.821 nan 8.150 nan 0.000 0.507 112 M N 4.746 124.447 119.600 0.169 0.000 2.060 112 M HA 0.367 4.847 4.480 -0.000 0.000 0.342 112 M C -1.473 174.858 176.300 0.053 0.000 1.031 112 M CA -0.357 55.007 55.300 0.107 0.000 0.981 112 M CB 0.456 33.178 32.600 0.203 0.000 1.376 112 M HN 0.330 nan 8.290 nan 0.000 0.397 113 V N 6.548 126.326 119.914 -0.227 0.000 2.322 113 V HA 0.124 4.244 4.120 -0.000 0.000 0.258 113 V C 1.013 177.010 176.094 -0.161 0.000 1.074 113 V CA -0.416 61.592 62.300 -0.488 0.000 0.909 113 V CB -0.078 31.346 31.823 -0.666 0.000 1.090 113 V HN 0.880 nan 8.190 nan 0.000 0.486 114 N N 3.589 122.309 118.700 0.033 0.000 2.422 114 N HA 0.121 4.861 4.740 -0.000 0.000 0.181 114 N C 0.622 176.097 175.510 -0.058 0.000 1.080 114 N CA 0.879 53.942 53.050 0.022 0.000 0.893 114 N CB 1.428 39.975 38.487 0.099 0.000 0.973 114 N HN 0.614 nan 8.380 nan 0.000 0.456 115 G N -0.439 108.305 108.800 -0.092 0.000 2.529 115 G HA2 0.294 4.253 3.960 -0.000 0.000 0.238 115 G HA3 0.294 4.253 3.960 -0.000 0.000 0.238 115 G C -1.805 172.936 174.900 -0.264 0.000 1.207 115 G CA -1.065 43.884 45.100 -0.252 0.000 0.928 115 G HN 0.161 nan 8.290 nan 0.000 0.495 116 W N -0.040 121.255 121.300 -0.008 0.000 2.550 116 W HA 0.348 5.008 4.660 -0.000 0.000 0.339 116 W C 0.584 177.174 176.519 0.118 0.000 1.174 116 W CA 0.178 57.576 57.345 0.088 0.000 1.243 116 W CB 0.052 29.590 29.460 0.130 0.000 1.172 116 W HN 0.431 nan 8.180 nan 0.000 0.566 117 C N 7.205 126.599 119.300 0.157 0.000 2.407 117 C HA 0.659 5.119 4.460 -0.000 0.000 0.328 117 C C -0.926 174.239 174.990 0.291 0.000 1.137 117 C CA -1.236 57.892 59.018 0.183 0.000 1.390 117 C CB -1.310 26.247 27.740 -0.306 0.000 1.989 117 C HN 0.481 nan 8.230 nan 0.000 0.432 118 F N 4.032 124.217 119.950 0.390 0.000 2.563 118 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 118 F C 1.146 177.162 175.800 0.360 0.000 1.076 118 F CA 1.062 59.292 58.000 0.385 0.000 0.921 118 F CB 1.940 41.095 39.000 0.258 0.000 1.209 118 F HN 0.997 nan 8.300 nan 0.000 0.462 119 G N 1.753 110.721 108.800 0.280 0.000 2.629 119 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.313 119 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.313 119 G C 1.395 176.408 174.900 0.189 0.000 1.217 119 G CA 0.479 45.657 45.100 0.131 0.000 0.994 119 G HN 1.382 nan 8.290 nan 0.000 0.549 120 G N 0.670 109.577 108.800 0.179 0.000 2.499 120 G HA2 0.174 4.134 3.960 -0.000 0.000 0.221 120 G HA3 0.174 4.134 3.960 -0.000 0.000 0.221 120 G C 1.773 176.818 174.900 0.242 0.000 1.109 120 G CA 1.817 47.010 45.100 0.154 0.000 0.749 120 G HN 1.791 nan 8.290 nan 0.000 0.568 121 G N -0.003 109.025 108.800 0.380 0.000 2.509 121 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 121 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 121 G C 1.370 176.601 174.900 0.551 0.000 1.124 121 G CA 0.235 45.621 45.100 0.477 0.000 0.776 121 G HN 0.327 nan 8.290 nan 0.000 0.547 122 F N 1.900 121.980 119.950 0.218 0.000 2.216 122 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 122 F C 2.900 178.765 175.800 0.108 0.000 1.085 122 F CA 1.041 59.134 58.000 0.155 0.000 1.326 122 F CB -0.382 38.674 39.000 0.093 0.000 1.027 122 F HN 0.087 nan 8.300 nan 0.000 0.497 123 S N 0.863 116.716 115.700 0.255 0.000 2.343 123 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 123 S C -0.262 174.411 174.600 0.121 0.000 1.033 123 S CA 1.696 59.971 58.200 0.124 0.000 1.014 123 S CB -1.548 61.704 63.200 0.087 0.000 0.915 123 S HN 0.254 nan 8.310 nan 0.000 0.435 124 P HA -0.013 nan 4.420 nan 0.000 0.223 124 P C 1.576 179.051 177.300 0.292 0.000 1.151 124 P CA 0.649 63.817 63.100 0.112 0.000 0.787 124 P CB -0.086 31.588 31.700 -0.043 0.000 0.788 125 L N 0.288 121.719 121.223 0.347 0.000 2.042 125 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 125 L C 2.266 179.157 176.870 0.034 0.000 1.076 125 L CA 1.965 56.877 54.840 0.120 0.000 0.749 125 L CB -1.170 40.794 42.059 -0.159 0.000 0.893 125 L HN -0.208 nan 8.230 nan 0.000 0.432 126 V N -0.505 119.439 119.914 0.051 0.000 2.788 126 V HA -0.028 4.092 4.120 -0.000 0.000 0.251 126 V C 2.679 178.815 176.094 0.070 0.000 1.068 126 V CA 1.019 63.341 62.300 0.035 0.000 1.090 126 V CB -0.820 31.020 31.823 0.029 0.000 0.710 126 V HN 0.558 nan 8.190 nan 0.000 0.467 127 A N -0.947 121.935 122.820 0.103 0.000 1.902 127 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 127 A C 1.466 179.126 177.584 0.127 0.000 1.181 127 A CA 1.101 53.217 52.037 0.132 0.000 0.623 127 A CB -0.859 18.240 19.000 0.165 0.000 0.818 127 A HN 0.544 nan 8.150 nan 0.000 0.443 128 C N 1.365 120.740 119.300 0.124 0.000 2.563 128 C HA 0.054 4.514 4.460 -0.000 0.000 0.411 128 C C 1.460 176.503 174.990 0.089 0.000 1.386 128 C CA -0.205 58.880 59.018 0.111 0.000 1.703 128 C CB -0.474 27.340 27.740 0.125 0.000 2.596 128 C HN 0.608 nan 8.230 nan 0.000 0.605 129 D N 1.300 121.755 120.400 0.093 0.000 2.092 129 D HA -0.051 4.589 4.640 -0.000 0.000 0.193 129 D C 0.559 176.879 176.300 0.034 0.000 0.994 129 D CA 1.471 55.519 54.000 0.080 0.000 0.828 129 D CB 0.079 40.928 40.800 0.081 0.000 0.963 129 D HN 0.512 nan 8.370 nan 0.000 0.450 130 L N -0.815 120.418 121.223 0.017 0.000 2.301 130 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 130 L C -0.611 176.244 176.870 -0.024 0.000 1.016 130 L CA -1.015 53.816 54.840 -0.015 0.000 0.821 130 L CB 2.271 44.317 42.059 -0.022 0.000 1.346 130 L HN -0.124 nan 8.230 nan 0.000 0.429 131 A N 1.824 124.612 122.820 -0.053 0.000 2.517 131 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 131 A C -1.365 176.169 177.584 -0.083 0.000 1.050 131 A CA -0.307 51.680 52.037 -0.083 0.000 0.694 131 A CB 1.379 20.294 19.000 -0.141 0.000 1.277 131 A HN 0.558 nan 8.150 nan 0.000 0.400 132 I N 1.602 122.127 120.570 -0.075 0.000 2.582 132 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 132 I C 0.034 176.111 176.117 -0.067 0.000 1.066 132 I CA -0.616 60.650 61.300 -0.057 0.000 1.053 132 I CB 2.102 40.087 38.000 -0.024 0.000 1.241 132 I HN 0.932 nan 8.210 nan 0.000 0.421 133 C N 2.853 122.126 119.300 -0.046 0.000 2.771 133 C HA 0.965 5.425 4.460 -0.000 0.000 0.333 133 C C 0.349 175.328 174.990 -0.018 0.000 1.267 133 C CA -0.781 58.218 59.018 -0.031 0.000 1.721 133 C CB 1.158 28.954 27.740 0.094 0.000 2.222 133 C HN 0.885 nan 8.230 nan 0.000 0.485 134 A N 1.067 123.865 122.820 -0.038 0.000 2.340 134 A HA 0.432 4.752 4.320 -0.000 0.000 0.268 134 A C 0.912 178.481 177.584 -0.026 0.000 1.100 134 A CA -0.045 51.969 52.037 -0.039 0.000 0.803 134 A CB 0.170 19.129 19.000 -0.068 0.000 1.043 134 A HN 0.936 nan 8.150 nan 0.000 0.488 135 D N 1.273 121.661 120.400 -0.020 0.000 2.149 135 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 135 D C 1.265 177.545 176.300 -0.034 0.000 0.990 135 D CA 1.843 55.836 54.000 -0.011 0.000 0.839 135 D CB -0.018 40.775 40.800 -0.011 0.000 0.948 135 D HN 0.754 nan 8.370 nan 0.000 0.460 136 E N 0.458 120.615 120.200 -0.072 0.000 2.478 136 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 136 E C 0.537 177.001 176.600 -0.226 0.000 1.046 136 E CA 0.114 56.440 56.400 -0.123 0.000 0.870 136 E CB 0.001 29.630 29.700 -0.120 0.000 0.818 136 E HN 0.191 nan 8.360 nan 0.000 0.527 137 A N 0.725 123.413 122.820 -0.220 0.000 2.445 137 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 137 A C 0.214 177.555 177.584 -0.405 0.000 1.075 137 A CA -0.015 51.783 52.037 -0.398 0.000 0.777 137 A CB 0.405 19.152 19.000 -0.420 0.000 1.013 137 A HN 0.036 nan 8.150 nan 0.000 0.493 138 T N 2.230 116.435 114.554 -0.582 0.000 2.797 138 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 138 T C -0.831 173.545 174.700 -0.539 0.000 0.991 138 T CA 0.133 62.017 62.100 -0.359 0.000 0.979 138 T CB 0.370 69.143 68.868 -0.159 0.000 0.943 138 T HN 0.355 nan 8.240 nan 0.000 0.444 139 F N 0.966 120.495 119.950 -0.702 0.000 2.507 139 F HA 0.815 5.342 4.527 -0.000 0.000 0.327 139 F C 0.872 175.852 175.800 -1.366 0.000 1.068 139 F CA -0.536 56.827 58.000 -1.061 0.000 0.965 139 F CB 2.323 40.461 39.000 -1.437 0.000 1.192 139 F HN 0.784 nan 8.300 nan 0.000 0.476 140 G N 0.992 109.095 108.800 -1.162 0.000 2.616 140 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 140 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 140 G C -2.043 172.619 174.900 -0.396 0.000 1.489 140 G CA -0.890 43.801 45.100 -0.682 0.000 0.836 140 G HN 0.572 nan 8.290 nan 0.000 0.527 141 L N 2.397 123.498 121.223 -0.204 0.000 2.589 141 L HA 0.247 4.587 4.340 -0.000 0.000 0.244 141 L C 1.432 178.253 176.870 -0.082 0.000 1.159 141 L CA -0.492 54.219 54.840 -0.216 0.000 1.074 141 L CB 1.033 42.914 42.059 -0.296 0.000 1.391 141 L HN 0.631 nan 8.230 nan 0.000 0.423 142 S N -2.105 113.609 115.700 0.024 0.000 2.631 142 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 142 S C 1.263 175.534 174.600 -0.549 0.000 0.958 142 S CA -0.267 57.809 58.200 -0.207 0.000 0.920 142 S CB 0.147 63.292 63.200 -0.091 0.000 0.776 142 S HN 0.520 nan 8.310 nan 0.000 0.517 143 E N 1.965 122.040 120.200 -0.209 0.000 2.132 143 E HA -0.248 4.102 4.350 -0.000 0.000 0.218 143 E C 1.616 178.083 176.600 -0.222 0.000 1.058 143 E CA 2.032 58.362 56.400 -0.117 0.000 0.882 143 E CB -0.522 29.160 29.700 -0.029 0.000 0.774 143 E HN 0.656 nan 8.360 nan 0.000 0.467 144 I N 0.768 121.214 120.570 -0.207 0.000 2.335 144 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 144 I C 1.429 177.427 176.117 -0.198 0.000 1.129 144 I CA 1.228 62.438 61.300 -0.150 0.000 1.402 144 I CB -0.029 37.899 38.000 -0.120 0.000 1.069 144 I HN 0.142 nan 8.210 nan 0.000 0.424 145 N N 0.219 118.668 118.700 -0.418 0.000 2.309 145 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 145 N C 0.980 176.367 175.510 -0.205 0.000 1.018 145 N CA 1.442 54.222 53.050 -0.449 0.000 0.876 145 N CB -0.337 37.678 38.487 -0.786 0.000 0.972 145 N HN 0.605 nan 8.380 nan 0.000 0.434 146 W N 0.042 121.369 121.300 0.046 0.000 3.353 146 W HA 0.385 5.045 4.660 -0.000 0.000 0.304 146 W C 1.003 177.551 176.519 0.049 0.000 1.273 146 W CA -0.304 57.070 57.345 0.047 0.000 1.773 146 W CB 0.175 29.669 29.460 0.056 0.000 1.095 146 W HN -0.025 nan 8.180 nan 0.000 0.676 147 G N 1.511 110.400 108.800 0.148 0.000 2.142 147 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 147 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 147 G C -0.454 174.508 174.900 0.103 0.000 1.015 147 G CA -0.390 44.773 45.100 0.106 0.000 0.716 147 G HN 0.285 nan 8.290 nan 0.000 0.508 148 I N 1.230 121.858 120.570 0.097 0.000 2.533 148 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 148 I C -2.020 174.120 176.117 0.038 0.000 1.056 148 I CA -2.607 58.750 61.300 0.095 0.000 1.057 148 I CB 2.696 40.789 38.000 0.155 0.000 1.240 148 I HN -0.092 nan 8.210 nan 0.000 0.423 149 P HA 0.309 nan 4.420 nan 0.000 0.276 149 P C -2.701 174.594 177.300 -0.009 0.000 1.261 149 P CA -1.845 61.252 63.100 -0.005 0.000 0.800 149 P CB -0.401 31.296 31.700 -0.005 0.000 1.066 150 P HA 0.154 nan 4.420 nan 0.000 0.267 150 P C 0.383 177.665 177.300 -0.030 0.000 1.209 150 P CA 0.585 63.657 63.100 -0.047 0.000 0.763 150 P CB -0.032 31.618 31.700 -0.082 0.000 0.816 151 G N 2.246 111.034 108.800 -0.021 0.000 2.511 151 G HA2 0.334 4.294 3.960 -0.000 0.000 0.316 151 G HA3 0.334 4.294 3.960 -0.000 0.000 0.316 151 G C 0.094 174.983 174.900 -0.018 0.000 1.210 151 G CA -0.337 44.753 45.100 -0.017 0.000 0.969 151 G HN 0.675 nan 8.290 nan 0.000 0.492 152 N N -2.084 116.615 118.700 -0.001 0.000 1.202 152 N HA -0.223 4.517 4.740 -0.000 0.000 0.108 152 N C 0.582 176.070 175.510 -0.038 0.000 0.816 152 N CA 0.985 54.054 53.050 0.032 0.000 0.848 152 N CB -0.750 37.775 38.487 0.063 0.000 0.972 152 N HN 0.269 nan 8.380 nan 0.000 0.645 153 L N 1.773 122.941 121.223 -0.093 0.000 2.653 153 L HA 0.139 4.479 4.340 -0.000 0.000 0.231 153 L C 2.004 178.781 176.870 -0.155 0.000 1.153 153 L CA 0.280 54.958 54.840 -0.271 0.000 0.933 153 L CB -0.599 41.031 42.059 -0.716 0.000 1.175 153 L HN 0.368 nan 8.230 nan 0.000 0.473 154 V N -0.058 119.817 119.914 -0.064 0.000 2.278 154 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 154 V C 2.495 178.561 176.094 -0.047 0.000 1.062 154 V CA 2.243 64.530 62.300 -0.022 0.000 1.038 154 V CB -0.482 31.311 31.823 -0.050 0.000 0.646 154 V HN 0.478 nan 8.190 nan 0.000 0.447 155 S N -0.861 114.794 115.700 -0.076 0.000 2.399 155 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 155 S C 2.004 176.562 174.600 -0.069 0.000 1.022 155 S CA 1.647 59.803 58.200 -0.073 0.000 0.983 155 S CB -0.283 62.872 63.200 -0.075 0.000 0.803 155 S HN 0.515 nan 8.310 nan 0.000 0.480 156 K N 2.276 122.616 120.400 -0.101 0.000 2.103 156 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 156 K C 1.951 178.502 176.600 -0.083 0.000 1.052 156 K CA 1.173 57.391 56.287 -0.116 0.000 0.945 156 K CB -0.723 31.657 32.500 -0.201 0.000 0.722 156 K HN 0.201 nan 8.250 nan 0.000 0.443 157 A N 0.755 123.540 122.820 -0.059 0.000 1.902 157 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 157 A C 2.108 179.723 177.584 0.053 0.000 1.181 157 A CA 1.827 53.869 52.037 0.009 0.000 0.623 157 A CB -0.476 18.572 19.000 0.080 0.000 0.818 157 A HN 0.277 nan 8.150 nan 0.000 0.443 158 M N -0.489 119.154 119.600 0.071 0.000 2.086 158 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 158 M C 2.598 178.906 176.300 0.013 0.000 1.067 158 M CA 1.614 56.954 55.300 0.066 0.000 1.116 158 M CB -1.594 31.033 32.600 0.044 0.000 1.348 158 M HN 0.483 nan 8.290 nan 0.000 0.407 159 A N 0.500 123.313 122.820 -0.011 0.000 1.927 159 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 159 A C 1.868 179.449 177.584 -0.006 0.000 1.185 159 A CA 2.330 54.359 52.037 -0.013 0.000 0.639 159 A CB -0.905 18.078 19.000 -0.028 0.000 0.820 159 A HN 0.427 nan 8.150 nan 0.000 0.451 160 D N -1.462 118.931 120.400 -0.012 0.000 2.269 160 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 160 D C 2.033 178.342 176.300 0.013 0.000 0.963 160 D CA 1.871 55.868 54.000 -0.004 0.000 0.864 160 D CB -0.023 40.772 40.800 -0.009 0.000 0.936 160 D HN 0.681 nan 8.370 nan 0.000 0.505 161 T N -3.784 110.773 114.554 0.005 0.000 2.964 161 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 161 T C 0.569 175.254 174.700 -0.025 0.000 0.982 161 T CA -0.279 61.817 62.100 -0.007 0.000 0.959 161 T CB 0.524 69.378 68.868 -0.024 0.000 1.141 161 T HN -0.188 nan 8.240 nan 0.000 0.494 162 V N 1.702 121.604 119.914 -0.020 0.000 2.680 162 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 162 V C 1.044 177.131 176.094 -0.012 0.000 1.052 162 V CA -1.001 61.276 62.300 -0.038 0.000 0.908 162 V CB 1.451 33.240 31.823 -0.055 0.000 1.001 162 V HN 0.563 nan 8.190 nan 0.000 0.431 163 G N 0.434 109.228 108.800 -0.010 0.000 2.630 163 G HA2 0.048 4.008 3.960 -0.000 0.000 0.236 163 G HA3 0.048 4.008 3.960 -0.000 0.000 0.236 163 G C 0.669 175.597 174.900 0.047 0.000 1.248 163 G CA 0.614 45.728 45.100 0.024 0.000 0.844 163 G HN 1.042 nan 8.290 nan 0.000 0.588 164 H N 0.561 119.615 119.070 -0.026 0.000 2.267 164 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 164 H C 2.677 177.985 175.328 -0.033 0.000 1.080 164 H CA 2.026 58.058 56.048 -0.027 0.000 1.278 164 H CB 0.218 29.964 29.762 -0.026 0.000 1.365 164 H HN 0.353 nan 8.280 nan 0.000 0.489 165 R N 0.422 120.980 120.500 0.096 0.000 2.081 165 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 165 R C 2.454 178.706 176.300 -0.081 0.000 1.131 165 R CA 1.659 57.758 56.100 -0.001 0.000 0.960 165 R CB -0.607 29.708 30.300 0.025 0.000 0.856 165 R HN 0.632 nan 8.270 nan 0.000 0.436 166 Q N -0.079 119.690 119.800 -0.051 0.000 2.079 166 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 166 Q C 2.215 178.218 176.000 0.005 0.000 0.974 166 Q CA 1.508 57.285 55.803 -0.043 0.000 0.840 166 Q CB 0.012 28.751 28.738 0.000 0.000 0.898 166 Q HN 0.239 nan 8.270 nan 0.000 0.430 167 S N 1.080 116.766 115.700 -0.024 0.000 2.359 167 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 167 S C 1.963 176.522 174.600 -0.069 0.000 1.035 167 S CA 0.990 59.176 58.200 -0.023 0.000 1.018 167 S CB -0.261 62.899 63.200 -0.067 0.000 0.876 167 S HN 0.268 nan 8.310 nan 0.000 0.448 168 L N 1.025 122.151 121.223 -0.163 0.000 2.046 168 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 168 L C 2.714 179.494 176.870 -0.149 0.000 1.077 168 L CA 1.068 55.802 54.840 -0.177 0.000 0.747 168 L CB -0.432 41.482 42.059 -0.243 0.000 0.896 168 L HN 0.369 nan 8.230 nan 0.000 0.432 169 M N -0.748 118.735 119.600 -0.195 0.000 2.065 169 M HA -0.291 4.189 4.480 -0.000 0.000 0.259 169 M C 2.420 178.528 176.300 -0.321 0.000 1.069 169 M CA 2.238 57.358 55.300 -0.301 0.000 1.110 169 M CB -0.503 31.826 32.600 -0.452 0.000 1.328 169 M HN 0.144 nan 8.290 nan 0.000 0.405 170 Y N 0.135 120.392 120.300 -0.072 0.000 2.293 170 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 170 Y C 2.285 178.151 175.900 -0.056 0.000 1.137 170 Y CA 1.344 59.426 58.100 -0.029 0.000 1.202 170 Y CB -0.669 37.793 38.460 0.003 0.000 0.990 170 Y HN 0.256 nan 8.280 nan 0.000 0.537 171 I N -0.861 119.732 120.570 0.038 0.000 2.252 171 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 171 I C 2.130 178.214 176.117 -0.055 0.000 1.102 171 I CA 1.523 62.802 61.300 -0.035 0.000 1.385 171 I CB -0.268 37.691 38.000 -0.067 0.000 1.064 171 I HN 0.232 nan 8.210 nan 0.000 0.414 172 M N -0.356 119.203 119.600 -0.069 0.000 2.287 172 M HA -0.101 4.379 4.480 -0.000 0.000 0.266 172 M C 2.324 178.582 176.300 -0.069 0.000 1.079 172 M CA 1.862 57.118 55.300 -0.073 0.000 1.146 172 M CB -0.344 32.207 32.600 -0.081 0.000 1.374 172 M HN 0.356 nan 8.290 nan 0.000 0.435 173 T N -3.291 111.221 114.554 -0.071 0.000 3.035 173 T HA 0.219 4.569 4.350 -0.000 0.000 0.259 173 T C 1.599 176.278 174.700 -0.034 0.000 1.078 173 T CA 0.771 62.837 62.100 -0.058 0.000 1.132 173 T CB -0.152 68.672 68.868 -0.074 0.000 0.900 173 T HN 0.559 nan 8.240 nan 0.000 0.480 174 G N 1.830 110.625 108.800 -0.008 0.000 2.155 174 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 174 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 174 G C 0.007 174.961 174.900 0.091 0.000 0.983 174 G CA 0.355 45.452 45.100 -0.006 0.000 0.676 174 G HN 0.688 nan 8.290 nan 0.000 0.528 175 K N 1.174 121.683 120.400 0.181 0.000 2.355 175 K HA 0.425 4.745 4.320 -0.000 0.000 0.270 175 K C 1.232 178.065 176.600 0.388 0.000 1.003 175 K CA 0.578 57.023 56.287 0.263 0.000 0.957 175 K CB 0.489 33.135 32.500 0.243 0.000 0.939 175 K HN 0.396 nan 8.250 nan 0.000 0.482 176 T N -0.507 114.228 114.554 0.303 0.000 2.902 176 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 176 T C -0.230 174.634 174.700 0.273 0.000 0.992 176 T CA -0.766 61.447 62.100 0.188 0.000 1.015 176 T CB 0.322 69.331 68.868 0.236 0.000 1.044 176 T HN 0.456 nan 8.240 nan 0.000 0.520 177 F N -1.913 118.062 119.950 0.042 0.000 2.645 177 F HA 0.842 5.369 4.527 -0.000 0.000 0.310 177 F C 0.049 175.901 175.800 0.087 0.000 1.102 177 F CA -1.423 56.585 58.000 0.013 0.000 0.952 177 F CB 0.896 39.776 39.000 -0.200 0.000 1.326 177 F HN 0.909 nan 8.300 nan 0.000 0.456 178 G N -0.157 108.776 108.800 0.221 0.000 2.568 178 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 178 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 178 G C 0.650 175.692 174.900 0.237 0.000 1.347 178 G CA -0.581 44.613 45.100 0.157 0.000 1.039 178 G HN 1.122 nan 8.290 nan 0.000 0.523 179 G N -1.097 107.817 108.800 0.189 0.000 2.422 179 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 179 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 179 G C 1.590 176.522 174.900 0.053 0.000 1.146 179 G CA 0.837 46.050 45.100 0.188 0.000 0.769 179 G HN 0.440 nan 8.290 nan 0.000 0.547 180 Q N 0.108 119.933 119.800 0.042 0.000 2.124 180 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 180 Q C 2.414 178.409 176.000 -0.010 0.000 0.977 180 Q CA 1.222 57.029 55.803 0.008 0.000 0.850 180 Q CB -0.216 28.529 28.738 0.012 0.000 0.901 180 Q HN 0.547 nan 8.270 nan 0.000 0.429 181 K N 0.232 120.646 120.400 0.025 0.000 2.103 181 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 181 K C 2.013 178.534 176.600 -0.131 0.000 1.052 181 K CA 0.862 57.138 56.287 -0.019 0.000 0.945 181 K CB 0.000 32.532 32.500 0.054 0.000 0.722 181 K HN 0.119 nan 8.250 nan 0.000 0.443 182 A N 1.178 123.944 122.820 -0.089 0.000 1.883 182 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 182 A C 2.319 179.735 177.584 -0.281 0.000 1.186 182 A CA 2.031 53.879 52.037 -0.315 0.000 0.624 182 A CB -0.859 17.677 19.000 -0.774 0.000 0.822 182 A HN 0.459 nan 8.150 nan 0.000 0.444 183 A N -0.653 122.057 122.820 -0.184 0.000 1.898 183 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 183 A C 2.086 179.598 177.584 -0.120 0.000 1.181 183 A CA 1.725 53.679 52.037 -0.138 0.000 0.620 183 A CB -0.539 18.406 19.000 -0.090 0.000 0.819 183 A HN 0.615 nan 8.150 nan 0.000 0.442 184 E N 0.301 120.437 120.200 -0.106 0.000 2.085 184 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 184 E C 2.047 178.582 176.600 -0.108 0.000 0.994 184 E CA 1.831 58.178 56.400 -0.089 0.000 0.801 184 E CB -0.238 29.420 29.700 -0.071 0.000 0.743 184 E HN 0.808 nan 8.360 nan 0.000 0.453 185 M N -2.562 116.942 119.600 -0.160 0.000 2.558 185 M HA 0.205 4.685 4.480 -0.000 0.000 0.255 185 M C 1.306 177.520 176.300 -0.143 0.000 1.113 185 M CA 1.506 56.705 55.300 -0.169 0.000 1.097 185 M CB 0.507 32.945 32.600 -0.269 0.000 1.426 185 M HN 0.105 nan 8.290 nan 0.000 0.488 186 G N 1.434 110.148 108.800 -0.143 0.000 2.157 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.239 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.239 186 G C 0.380 175.199 174.900 -0.134 0.000 0.982 186 G CA 0.308 45.339 45.100 -0.115 0.000 0.650 186 G HN 0.478 nan 8.290 nan 0.000 0.527 187 L N 0.589 121.693 121.223 -0.199 0.000 2.141 187 L HA 0.435 4.775 4.340 -0.000 0.000 0.209 187 L C 1.519 178.248 176.870 -0.236 0.000 1.094 187 L CA 2.365 57.068 54.840 -0.229 0.000 0.763 187 L CB 0.047 41.901 42.059 -0.341 0.000 0.908 187 L HN 0.970 nan 8.230 nan 0.000 0.437 188 V N -4.881 114.894 119.914 -0.232 0.000 3.141 188 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 188 V C 0.563 176.578 176.094 -0.133 0.000 1.157 188 V CA -0.612 61.575 62.300 -0.187 0.000 1.041 188 V CB 1.493 33.192 31.823 -0.206 0.000 1.071 188 V HN 0.081 nan 8.190 nan 0.000 0.441 189 N N 0.309 118.948 118.700 -0.103 0.000 2.250 189 N HA 0.146 4.886 4.740 -0.000 0.000 0.181 189 N C 0.273 175.739 175.510 -0.073 0.000 1.017 189 N CA 1.269 54.271 53.050 -0.081 0.000 0.866 189 N CB 0.236 38.682 38.487 -0.068 0.000 0.985 189 N HN 0.889 nan 8.380 nan 0.000 0.429 190 E N -0.894 119.263 120.200 -0.071 0.000 2.375 190 E HA 0.330 4.680 4.350 -0.000 0.000 0.280 190 E C -1.800 174.770 176.600 -0.049 0.000 0.972 190 E CA -0.470 55.898 56.400 -0.054 0.000 0.782 190 E CB 1.554 31.230 29.700 -0.040 0.000 1.229 190 E HN -0.085 nan 8.360 nan 0.000 0.439 191 S N 2.110 117.788 115.700 -0.037 0.000 2.500 191 S HA 0.730 5.199 4.470 -0.000 0.000 0.301 191 S C -1.043 173.547 174.600 -0.016 0.000 1.092 191 S CA -0.400 57.787 58.200 -0.022 0.000 1.030 191 S CB 1.159 64.350 63.200 -0.015 0.000 1.031 191 S HN 0.525 nan 8.310 nan 0.000 0.483 192 V N 2.113 122.020 119.914 -0.012 0.000 3.078 192 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 192 V C -3.065 173.023 176.094 -0.011 0.000 1.138 192 V CA -2.893 59.401 62.300 -0.010 0.000 1.007 192 V CB 1.181 33.001 31.823 -0.007 0.000 1.045 192 V HN 0.626 nan 8.190 nan 0.000 0.432 193 P HA 0.128 nan 4.420 nan 0.000 0.266 193 P C 0.732 178.024 177.300 -0.013 0.000 1.195 193 P CA -0.048 63.045 63.100 -0.012 0.000 0.768 193 P CB 0.561 32.256 31.700 -0.009 0.000 0.838 194 L N 4.338 125.548 121.223 -0.021 0.000 2.129 194 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 194 L C 2.060 178.925 176.870 -0.009 0.000 1.087 194 L CA 2.337 57.165 54.840 -0.020 0.000 0.757 194 L CB -1.477 40.564 42.059 -0.030 0.000 0.896 194 L HN 0.435 nan 8.230 nan 0.000 0.434 195 A N -1.469 121.346 122.820 -0.008 0.000 2.070 195 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 195 A C 2.097 179.682 177.584 0.001 0.000 1.159 195 A CA 1.767 53.802 52.037 -0.004 0.000 0.656 195 A CB -0.400 18.598 19.000 -0.004 0.000 0.800 195 A HN 0.690 nan 8.150 nan 0.000 0.453 196 Q N -1.415 118.386 119.800 0.002 0.000 2.282 196 Q HA 0.231 4.571 4.340 -0.000 0.000 0.206 196 Q C 1.554 177.562 176.000 0.014 0.000 0.878 196 Q CA -0.208 55.600 55.803 0.007 0.000 0.944 196 Q CB 0.189 28.930 28.738 0.004 0.000 1.100 196 Q HN 0.509 nan 8.270 nan 0.000 0.509 197 L N 1.137 122.369 121.223 0.014 0.000 2.012 197 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 197 L C 2.231 179.131 176.870 0.049 0.000 1.073 197 L CA 1.961 56.815 54.840 0.024 0.000 0.748 197 L CB -0.273 41.797 42.059 0.019 0.000 0.891 197 L HN 0.090 nan 8.230 nan 0.000 0.431 198 R N -0.828 119.703 120.500 0.051 0.000 2.075 198 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 198 R C 2.253 178.607 176.300 0.090 0.000 1.126 198 R CA 1.418 57.568 56.100 0.083 0.000 0.963 198 R CB -0.169 30.152 30.300 0.034 0.000 0.858 198 R HN 0.541 nan 8.270 nan 0.000 0.435 199 E N 0.146 120.379 120.200 0.055 0.000 2.051 199 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 199 E C 1.748 178.377 176.600 0.049 0.000 0.991 199 E CA 1.910 58.340 56.400 0.050 0.000 0.799 199 E CB -0.384 29.334 29.700 0.030 0.000 0.748 199 E HN 0.158 nan 8.360 nan 0.000 0.449 200 V N 0.679 120.617 119.914 0.039 0.000 2.407 200 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 200 V C 2.340 178.455 176.094 0.035 0.000 1.055 200 V CA 2.152 64.469 62.300 0.028 0.000 1.049 200 V CB -0.856 30.977 31.823 0.016 0.000 0.662 200 V HN 0.398 nan 8.190 nan 0.000 0.455 201 T N 0.146 114.735 114.554 0.057 0.000 2.777 201 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 201 T C 1.844 176.584 174.700 0.066 0.000 1.040 201 T CA 1.511 63.650 62.100 0.065 0.000 1.141 201 T CB -0.225 68.709 68.868 0.109 0.000 0.868 201 T HN 0.335 nan 8.240 nan 0.000 0.444 202 I N 0.981 121.615 120.570 0.106 0.000 2.226 202 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 202 I C 2.664 178.813 176.117 0.053 0.000 1.100 202 I CA 1.318 62.679 61.300 0.102 0.000 1.374 202 I CB -0.339 37.750 38.000 0.149 0.000 1.057 202 I HN 0.309 nan 8.210 nan 0.000 0.413 203 E N 0.377 120.602 120.200 0.042 0.000 2.085 203 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 203 E C 2.113 178.720 176.600 0.012 0.000 0.994 203 E CA 1.288 57.703 56.400 0.024 0.000 0.801 203 E CB -0.184 29.527 29.700 0.018 0.000 0.743 203 E HN 0.289 nan 8.360 nan 0.000 0.453 204 L N 0.925 122.153 121.223 0.009 0.000 2.027 204 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 204 L C 2.196 179.060 176.870 -0.009 0.000 1.074 204 L CA 2.065 56.903 54.840 -0.004 0.000 0.745 204 L CB -0.708 41.347 42.059 -0.006 0.000 0.898 204 L HN 0.017 nan 8.230 nan 0.000 0.433 205 A N -0.449 122.364 122.820 -0.012 0.000 1.933 205 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 205 A C 2.388 179.962 177.584 -0.017 0.000 1.175 205 A CA 1.589 53.608 52.037 -0.030 0.000 0.628 205 A CB -0.503 18.456 19.000 -0.069 0.000 0.814 205 A HN 0.504 nan 8.150 nan 0.000 0.444 206 R N -0.778 119.722 120.500 -0.001 0.000 2.115 206 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 206 R C 2.058 178.358 176.300 -0.000 0.000 1.100 206 R CA 1.251 57.354 56.100 0.004 0.000 0.980 206 R CB -0.522 29.787 30.300 0.016 0.000 0.875 206 R HN 0.712 nan 8.270 nan 0.000 0.445 207 N N 1.300 119.998 118.700 -0.003 0.000 2.069 207 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 207 N C 1.768 177.272 175.510 -0.011 0.000 1.031 207 N CA 1.171 54.216 53.050 -0.007 0.000 0.852 207 N CB -0.122 38.359 38.487 -0.010 0.000 1.018 207 N HN 0.098 nan 8.380 nan 0.000 0.423 208 L N 0.072 121.287 121.223 -0.013 0.000 2.131 208 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 208 L C 1.940 178.803 176.870 -0.013 0.000 1.092 208 L CA 0.614 55.445 54.840 -0.015 0.000 0.759 208 L CB -0.391 41.659 42.059 -0.015 0.000 0.903 208 L HN 0.298 nan 8.230 nan 0.000 0.435 209 L N -0.473 120.744 121.223 -0.010 0.000 2.456 209 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 209 L C 2.268 179.135 176.870 -0.005 0.000 1.148 209 L CA 0.697 55.534 54.840 -0.006 0.000 0.825 209 L CB -0.386 41.672 42.059 -0.002 0.000 0.937 209 L HN 0.304 nan 8.230 nan 0.000 0.450 210 E N -0.191 120.005 120.200 -0.006 0.000 2.208 210 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 210 E C 0.359 176.953 176.600 -0.009 0.000 0.988 210 E CA 0.534 56.930 56.400 -0.006 0.000 0.828 210 E CB 0.253 29.948 29.700 -0.007 0.000 0.763 210 E HN 0.265 nan 8.360 nan 0.000 0.478 211 K N 1.486 121.878 120.400 -0.013 0.000 2.098 211 K HA 0.132 4.452 4.320 -0.000 0.000 0.257 211 K C 0.074 176.663 176.600 -0.018 0.000 0.999 211 K CA -0.669 55.608 56.287 -0.017 0.000 0.924 211 K CB 0.355 32.841 32.500 -0.023 0.000 1.028 211 K HN -0.087 nan 8.250 nan 0.000 0.466 212 N N 2.646 121.334 118.700 -0.020 0.000 2.452 212 N HA 0.014 4.754 4.740 -0.000 0.000 0.266 212 N C -1.846 173.646 175.510 -0.029 0.000 1.209 212 N CA -1.220 51.817 53.050 -0.021 0.000 0.929 212 N CB 0.809 39.283 38.487 -0.021 0.000 1.063 212 N HN 0.118 nan 8.380 nan 0.000 0.472 213 P HA -0.133 nan 4.420 nan 0.000 0.215 213 P C 1.438 178.704 177.300 -0.057 0.000 1.153 213 P CA 0.766 63.843 63.100 -0.039 0.000 0.853 213 P CB 0.380 32.061 31.700 -0.032 0.000 0.788 214 V N -0.678 119.206 119.914 -0.050 0.000 2.358 214 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 214 V C 2.468 178.521 176.094 -0.068 0.000 1.047 214 V CA 1.528 63.793 62.300 -0.058 0.000 1.035 214 V CB -1.021 30.778 31.823 -0.039 0.000 0.658 214 V HN -0.044 nan 8.190 nan 0.000 0.452 215 V N -0.427 119.455 119.914 -0.054 0.000 2.295 215 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 215 V C 2.304 178.358 176.094 -0.066 0.000 1.049 215 V CA 1.959 64.227 62.300 -0.052 0.000 1.024 215 V CB -0.487 31.314 31.823 -0.037 0.000 0.648 215 V HN 0.442 nan 8.190 nan 0.000 0.447 216 L N -0.264 120.919 121.223 -0.066 0.000 2.046 216 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 216 L C 2.830 179.628 176.870 -0.119 0.000 1.077 216 L CA 1.826 56.624 54.840 -0.071 0.000 0.747 216 L CB -0.379 41.647 42.059 -0.056 0.000 0.896 216 L HN 0.302 nan 8.230 nan 0.000 0.432 217 R N -0.266 120.130 120.500 -0.174 0.000 2.081 217 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 217 R C 2.224 178.281 176.300 -0.405 0.000 1.131 217 R CA 1.459 57.337 56.100 -0.370 0.000 0.960 217 R CB -0.248 29.852 30.300 -0.334 0.000 0.856 217 R HN 0.415 nan 8.270 nan 0.000 0.436 218 A N 0.751 123.453 122.820 -0.196 0.000 1.908 218 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 218 A C 2.337 179.890 177.584 -0.052 0.000 1.181 218 A CA 1.871 53.845 52.037 -0.104 0.000 0.627 218 A CB -0.730 18.224 19.000 -0.075 0.000 0.818 218 A HN 0.552 nan 8.150 nan 0.000 0.445 219 A N 0.797 123.585 122.820 -0.052 0.000 1.855 219 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 219 A C 2.155 179.778 177.584 0.064 0.000 1.191 219 A CA 2.001 54.036 52.037 -0.003 0.000 0.613 219 A CB -0.489 18.497 19.000 -0.025 0.000 0.829 219 A HN 0.706 nan 8.150 nan 0.000 0.442 220 K N -0.921 119.500 120.400 0.035 0.000 2.062 220 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 220 K C 1.777 178.543 176.600 0.275 0.000 1.051 220 K CA 1.507 57.874 56.287 0.135 0.000 0.941 220 K CB -0.701 31.852 32.500 0.088 0.000 0.719 220 K HN 0.698 nan 8.250 nan 0.000 0.440 221 H N 0.544 119.691 119.070 0.128 0.000 2.353 221 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 221 H C 2.417 177.855 175.328 0.184 0.000 1.090 221 H CA 0.606 56.739 56.048 0.142 0.000 1.327 221 H CB -0.044 29.791 29.762 0.123 0.000 1.383 221 H HN 0.520 nan 8.280 nan 0.000 0.508 222 G N 0.661 109.642 108.800 0.301 0.000 2.446 222 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 222 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 222 G C 1.556 176.600 174.900 0.239 0.000 1.168 222 G CA 0.797 46.069 45.100 0.288 0.000 0.771 222 G HN 0.394 nan 8.290 nan 0.000 0.551 223 F N 1.539 121.544 119.950 0.091 0.000 2.102 223 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 223 F C 2.740 178.562 175.800 0.038 0.000 1.105 223 F CA 1.935 59.958 58.000 0.038 0.000 1.239 223 F CB -0.026 38.982 39.000 0.014 0.000 0.991 223 F HN 0.027 nan 8.300 nan 0.000 0.474 224 K N -0.136 120.269 120.400 0.009 0.000 2.097 224 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 224 K C 2.225 178.711 176.600 -0.189 0.000 1.049 224 K CA 1.535 57.758 56.287 -0.107 0.000 0.933 224 K CB -0.277 32.273 32.500 0.083 0.000 0.717 224 K HN 0.208 nan 8.250 nan 0.000 0.442 225 R N 1.243 121.677 120.500 -0.110 0.000 2.090 225 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 225 R C 2.542 178.652 176.300 -0.317 0.000 1.110 225 R CA 1.641 57.608 56.100 -0.222 0.000 0.973 225 R CB -0.474 29.661 30.300 -0.274 0.000 0.869 225 R HN 0.473 nan 8.270 nan 0.000 0.440 226 C N 0.154 119.297 119.300 -0.261 0.000 2.432 226 C HA 0.112 4.572 4.460 -0.000 0.000 0.282 226 C C 2.178 176.984 174.990 -0.305 0.000 1.388 226 C CA 0.205 59.070 59.018 -0.256 0.000 1.777 226 C CB -0.878 26.757 27.740 -0.175 0.000 1.882 226 C HN 0.439 nan 8.230 nan 0.000 0.520 227 R N 1.163 121.434 120.500 -0.381 0.000 2.193 227 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 227 R C 1.985 178.168 176.300 -0.196 0.000 1.110 227 R CA 1.744 57.659 56.100 -0.308 0.000 0.988 227 R CB -0.292 29.799 30.300 -0.347 0.000 0.871 227 R HN 0.733 nan 8.270 nan 0.000 0.458 228 E N -0.254 119.826 120.200 -0.199 0.000 2.447 228 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 228 E C -0.321 176.201 176.600 -0.129 0.000 1.028 228 E CA 0.120 56.429 56.400 -0.151 0.000 0.876 228 E CB 0.377 29.981 29.700 -0.160 0.000 0.885 228 E HN -0.019 nan 8.360 nan 0.000 0.500 229 L N 0.916 122.049 121.223 -0.149 0.000 2.330 229 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 229 L C 0.638 177.483 176.870 -0.042 0.000 1.013 229 L CA -0.661 54.113 54.840 -0.110 0.000 0.816 229 L CB 1.475 43.436 42.059 -0.163 0.000 1.287 229 L HN -0.059 nan 8.230 nan 0.000 0.435 230 T N -2.792 111.774 114.554 0.019 0.000 2.766 230 T HA 0.051 4.401 4.350 -0.000 0.000 0.295 230 T C 1.017 175.818 174.700 0.168 0.000 1.024 230 T CA -0.093 62.079 62.100 0.120 0.000 1.018 230 T CB 0.362 69.298 68.868 0.114 0.000 1.002 230 T HN 0.445 nan 8.240 nan 0.000 0.532 231 W N 0.887 122.183 121.300 -0.006 0.000 2.338 231 W HA 0.034 4.694 4.660 -0.000 0.000 0.304 231 W C 2.414 178.945 176.519 0.021 0.000 1.212 231 W CA 1.320 58.668 57.345 0.006 0.000 1.264 231 W CB -0.792 28.672 29.460 0.007 0.000 1.142 231 W HN 0.820 nan 8.180 nan 0.000 0.512 232 E N -0.266 120.083 120.200 0.249 0.000 2.110 232 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 232 E C 1.980 178.652 176.600 0.119 0.000 0.988 232 E CA 1.562 58.058 56.400 0.159 0.000 0.804 232 E CB -0.658 29.112 29.700 0.117 0.000 0.745 232 E HN 0.389 nan 8.360 nan 0.000 0.458 233 Q N 0.159 120.016 119.800 0.095 0.000 2.119 233 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 233 Q C 1.752 177.809 176.000 0.094 0.000 0.972 233 Q CA 0.952 56.799 55.803 0.073 0.000 0.847 233 Q CB -0.068 28.687 28.738 0.030 0.000 0.903 233 Q HN 0.241 nan 8.270 nan 0.000 0.433 234 N N 0.716 119.454 118.700 0.064 0.000 2.309 234 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 234 N C 1.494 177.041 175.510 0.062 0.000 1.018 234 N CA 0.791 53.878 53.050 0.062 0.000 0.876 234 N CB -0.006 38.430 38.487 -0.085 0.000 0.972 234 N HN 0.360 nan 8.380 nan 0.000 0.434 235 E N 0.759 121.008 120.200 0.082 0.000 2.085 235 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 235 E C 1.262 177.977 176.600 0.192 0.000 0.994 235 E CA 1.207 57.680 56.400 0.121 0.000 0.801 235 E CB 0.061 29.866 29.700 0.175 0.000 0.743 235 E HN 0.181 nan 8.360 nan 0.000 0.453 236 D N -0.513 119.988 120.400 0.168 0.000 2.077 236 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 236 D C 1.942 178.337 176.300 0.159 0.000 0.986 236 D CA 1.258 55.357 54.000 0.164 0.000 0.829 236 D CB -0.610 40.270 40.800 0.133 0.000 0.983 236 D HN 0.283 nan 8.370 nan 0.000 0.453 237 Y N 0.927 121.249 120.300 0.036 0.000 2.081 237 Y HA -0.194 4.356 4.550 -0.000 0.000 0.280 237 Y C 2.312 178.213 175.900 0.003 0.000 1.163 237 Y CA 1.825 59.934 58.100 0.015 0.000 1.135 237 Y CB -0.320 38.133 38.460 -0.013 0.000 0.970 237 Y HN 0.001 nan 8.280 nan 0.000 0.498 238 L N -1.334 119.809 121.223 -0.133 0.000 2.141 238 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 238 L C 2.124 178.842 176.870 -0.254 0.000 1.094 238 L CA 1.258 55.924 54.840 -0.291 0.000 0.763 238 L CB -0.726 41.208 42.059 -0.209 0.000 0.908 238 L HN 0.306 nan 8.230 nan 0.000 0.437 239 Y N -0.224 120.014 120.300 -0.104 0.000 2.293 239 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 239 Y C 2.659 178.498 175.900 -0.103 0.000 1.137 239 Y CA 0.672 58.724 58.100 -0.079 0.000 1.202 239 Y CB -0.155 38.283 38.460 -0.036 0.000 0.990 239 Y HN 0.153 nan 8.280 nan 0.000 0.537 240 A N 0.245 123.081 122.820 0.026 0.000 1.902 240 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 240 A C 2.143 179.655 177.584 -0.119 0.000 1.181 240 A CA 1.443 53.454 52.037 -0.042 0.000 0.623 240 A CB -0.296 18.679 19.000 -0.043 0.000 0.818 240 A HN 0.166 nan 8.150 nan 0.000 0.443 241 K N -0.187 120.051 120.400 -0.270 0.000 2.097 241 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 241 K C 1.926 178.455 176.600 -0.118 0.000 1.050 241 K CA 0.779 56.920 56.287 -0.242 0.000 0.938 241 K CB -0.822 31.455 32.500 -0.370 0.000 0.718 241 K HN 0.471 nan 8.250 nan 0.000 0.442 242 L N 2.092 123.264 121.223 -0.085 0.000 2.017 242 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 242 L C 1.293 178.164 176.870 0.001 0.000 1.073 242 L CA 2.097 56.923 54.840 -0.023 0.000 0.745 242 L CB -0.864 41.214 42.059 0.031 0.000 0.894 242 L HN 0.107 nan 8.230 nan 0.000 0.432 243 D N -0.564 119.845 120.400 0.015 0.000 2.117 243 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 243 D C 2.100 178.396 176.300 -0.007 0.000 0.982 243 D CA 1.157 55.163 54.000 0.009 0.000 0.828 243 D CB -0.046 40.761 40.800 0.012 0.000 0.967 243 D HN 0.510 nan 8.370 nan 0.000 0.464 244 Q N 0.574 120.363 119.800 -0.019 0.000 2.096 244 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 244 Q C 2.121 178.110 176.000 -0.019 0.000 0.982 244 Q CA 1.592 57.384 55.803 -0.018 0.000 0.850 244 Q CB -0.083 28.640 28.738 -0.025 0.000 0.901 244 Q HN 0.062 nan 8.270 nan 0.000 0.422 245 S N -0.081 115.603 115.700 -0.027 0.000 2.370 245 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 245 S C 1.954 176.543 174.600 -0.018 0.000 1.033 245 S CA 1.555 59.739 58.200 -0.028 0.000 1.011 245 S CB -0.272 62.907 63.200 -0.035 0.000 0.852 245 S HN 0.480 nan 8.310 nan 0.000 0.457 246 R N 0.102 120.595 120.500 -0.012 0.000 2.091 246 R HA -0.077 4.262 4.340 -0.000 0.000 0.238 246 R C 2.327 178.623 176.300 -0.007 0.000 1.136 246 R CA 1.731 57.826 56.100 -0.007 0.000 0.959 246 R CB -0.580 29.719 30.300 -0.002 0.000 0.856 246 R HN 0.472 nan 8.270 nan 0.000 0.437 247 L N 0.419 121.638 121.223 -0.007 0.000 2.046 247 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 247 L C 1.680 178.547 176.870 -0.006 0.000 1.077 247 L CA 1.749 56.586 54.840 -0.005 0.000 0.747 247 L CB -0.084 41.973 42.059 -0.004 0.000 0.896 247 L HN 0.262 nan 8.230 nan 0.000 0.432 248 L N -1.533 119.685 121.223 -0.009 0.000 2.554 248 L HA 0.153 4.493 4.340 -0.000 0.000 0.225 248 L C 1.257 178.120 176.870 -0.012 0.000 1.104 248 L CA 0.615 55.450 54.840 -0.009 0.000 0.866 248 L CB 0.004 42.056 42.059 -0.010 0.000 1.047 248 L HN 0.363 nan 8.230 nan 0.000 0.468 249 D N -1.581 118.812 120.400 -0.013 0.000 2.075 249 D HA 0.056 4.696 4.640 -0.000 0.000 0.680 249 D C 0.371 176.664 176.300 -0.012 0.000 0.749 249 D CA 1.227 55.220 54.000 -0.012 0.000 1.219 249 D CB 0.773 41.563 40.800 -0.016 0.000 1.394 249 D HN 0.232 nan 8.370 nan 0.000 0.388 250 T N 0.000 114.546 114.554 -0.013 0.000 3.816 250 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658