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 1gkb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 D N 0.852 121.249 120.400 -0.006 0.000 2.361 2 D HA 0.490 5.098 4.640 -0.053 0.000 0.239 2 D C -0.065 176.246 176.300 0.018 0.000 1.200 2 D CA 0.805 54.798 54.000 -0.011 0.000 0.915 2 D CB 0.696 41.456 40.800 -0.066 0.000 1.170 2 D HN 0.385 nan 8.370 nan 0.000 0.444 3 T N 1.640 116.213 114.554 0.032 0.000 2.770 3 T HA 0.453 4.771 4.350 -0.053 0.000 0.283 3 T C -0.141 174.591 174.700 0.054 0.000 0.988 3 T CA -0.583 61.556 62.100 0.066 0.000 0.957 3 T CB 0.567 69.486 68.868 0.084 0.000 0.930 3 T HN 0.094 nan 8.240 nan 0.000 0.443 4 I N 3.713 124.329 120.570 0.077 0.000 2.465 4 I HA 0.513 4.651 4.170 -0.053 0.000 0.291 4 I C -0.409 175.786 176.117 0.130 0.000 1.014 4 I CA -0.924 60.399 61.300 0.038 0.000 1.093 4 I CB 1.952 39.815 38.000 -0.228 0.000 1.267 4 I HN 0.303 nan 8.210 nan 0.000 0.431 5 V N 4.800 124.777 119.914 0.104 0.000 2.540 5 V HA 0.895 4.983 4.120 -0.053 0.000 0.302 5 V C -0.051 176.116 176.094 0.121 0.000 1.035 5 V CA -0.419 61.960 62.300 0.131 0.000 0.873 5 V CB 1.865 33.754 31.823 0.109 0.000 0.992 5 V HN 0.943 nan 8.190 nan 0.000 0.428 6 A N 4.019 126.939 122.820 0.167 0.000 2.587 6 A HA 0.893 5.181 4.320 -0.053 0.000 0.293 6 A C -1.549 176.162 177.584 0.212 0.000 1.087 6 A CA -0.558 51.578 52.037 0.166 0.000 0.692 6 A CB 2.180 21.258 19.000 0.131 0.000 1.291 6 A HN 0.606 nan 8.150 nan 0.000 0.407 7 V N 2.203 122.273 119.914 0.260 0.000 2.357 7 V HA 0.402 4.490 4.120 -0.053 0.000 0.284 7 V C -0.164 176.030 176.094 0.166 0.000 1.018 7 V CA -0.358 62.080 62.300 0.231 0.000 0.841 7 V CB 1.218 33.221 31.823 0.300 0.000 0.991 7 V HN 0.979 nan 8.190 nan 0.000 0.437 8 E N 5.347 125.605 120.200 0.097 0.000 2.216 8 E HA 0.625 4.943 4.350 -0.053 0.000 0.279 8 E C -1.371 175.182 176.600 -0.077 0.000 0.997 8 E CA -0.935 55.486 56.400 0.036 0.000 0.817 8 E CB 1.745 31.480 29.700 0.059 0.000 1.096 8 E HN 0.349 nan 8.360 nan 0.000 0.393 9 L N 3.257 124.389 121.223 -0.151 0.000 2.321 9 L HA 0.241 4.549 4.340 -0.053 0.000 0.272 9 L C -0.620 176.236 176.870 -0.024 0.000 1.050 9 L CA -0.236 54.385 54.840 -0.364 0.000 0.893 9 L CB 0.636 42.304 42.059 -0.652 0.000 1.272 9 L HN 0.607 nan 8.230 nan 0.000 0.435 10 D N 0.876 121.268 120.400 -0.013 0.000 2.359 10 D HA 0.181 4.789 4.640 -0.053 0.000 0.230 10 D C 1.110 177.479 176.300 0.115 0.000 1.118 10 D CA -0.059 53.907 54.000 -0.056 0.000 0.844 10 D CB 1.428 41.937 40.800 -0.485 0.000 1.059 10 D HN 0.561 nan 8.370 nan 0.000 0.493 11 T N 0.952 115.642 114.554 0.227 0.000 3.081 11 T HA 0.065 4.383 4.350 -0.053 0.000 0.250 11 T C 0.445 175.330 174.700 0.307 0.000 1.100 11 T CA 0.065 62.304 62.100 0.231 0.000 1.038 11 T CB -0.119 68.870 68.868 0.200 0.000 0.962 11 T HN 0.337 nan 8.240 nan 0.000 0.516 12 Y N 2.855 123.247 120.300 0.153 0.000 2.361 12 Y HA 0.464 4.982 4.550 -0.053 0.000 0.337 12 Y C -2.875 173.072 175.900 0.079 0.000 0.965 12 Y CA -2.908 55.254 58.100 0.103 0.000 1.091 12 Y CB 2.299 40.801 38.460 0.071 0.000 1.182 12 Y HN -0.101 nan 8.280 nan 0.000 0.450 13 P HA 0.155 nan 4.420 nan 0.000 0.273 13 P C -1.367 175.894 177.300 -0.065 0.000 1.428 13 P CA -0.051 62.941 63.100 -0.180 0.000 0.995 13 P CB 0.043 31.548 31.700 -0.325 0.000 1.286 14 N N 1.650 120.435 118.700 0.142 0.000 3.034 14 N HA 0.053 4.761 4.740 -0.053 0.000 0.265 14 N C 1.514 177.044 175.510 0.034 0.000 1.166 14 N CA -0.170 52.970 53.050 0.149 0.000 1.081 14 N CB 0.158 38.748 38.487 0.172 0.000 1.378 14 N HN 0.338 nan 8.380 nan 0.000 0.520 15 T N -2.484 112.059 114.554 -0.019 0.000 2.962 15 T HA -0.201 4.117 4.350 -0.053 0.000 0.270 15 T C 1.347 176.025 174.700 -0.037 0.000 1.088 15 T CA 0.948 63.011 62.100 -0.062 0.000 1.127 15 T CB -0.095 68.721 68.868 -0.087 0.000 0.883 15 T HN 0.420 nan 8.240 nan 0.000 0.493 16 D N 2.682 123.077 120.400 -0.008 0.000 2.310 16 D HA -0.091 4.517 4.640 -0.053 0.000 0.212 16 D C 1.610 177.902 176.300 -0.013 0.000 0.965 16 D CA 0.634 54.630 54.000 -0.007 0.000 0.879 16 D CB -0.492 40.313 40.800 0.008 0.000 0.921 16 D HN 0.765 nan 8.370 nan 0.000 0.510 17 I N -4.916 115.647 120.570 -0.010 0.000 3.816 17 I HA 0.616 4.754 4.170 -0.053 0.000 0.334 17 I C 1.129 177.222 176.117 -0.041 0.000 1.551 17 I CA -0.248 61.039 61.300 -0.022 0.000 1.153 17 I CB 0.746 38.738 38.000 -0.012 0.000 1.197 17 I HN 0.021 nan 8.210 nan 0.000 0.439 18 G N 0.423 109.191 108.800 -0.055 0.000 2.176 18 G HA2 -0.232 3.696 3.960 -0.053 0.000 0.232 18 G HA3 -0.232 3.696 3.960 -0.053 0.000 0.232 18 G C -0.190 174.636 174.900 -0.123 0.000 0.986 18 G CA -0.039 45.013 45.100 -0.081 0.000 0.643 18 G HN 0.460 nan 8.290 nan 0.000 0.522 19 D N 2.322 122.652 120.400 -0.117 0.000 2.423 19 D HA 0.414 5.022 4.640 -0.053 0.000 0.238 19 D C -1.338 174.742 176.300 -0.366 0.000 1.142 19 D CA -0.639 53.220 54.000 -0.235 0.000 0.884 19 D CB 1.090 41.848 40.800 -0.070 0.000 1.199 19 D HN 0.244 nan 8.370 nan 0.000 0.438 20 P HA 0.028 nan 4.420 nan 0.000 0.274 20 P C -0.179 176.689 177.300 -0.721 0.000 1.256 20 P CA -0.436 62.234 63.100 -0.717 0.000 0.795 20 P CB 0.558 31.600 31.700 -1.097 0.000 1.038 21 S N 1.172 116.485 115.700 -0.646 0.000 3.697 21 S HA 0.321 4.759 4.470 -0.053 0.000 0.207 21 S C -1.009 173.463 174.600 -0.214 0.000 1.459 21 S CA -0.416 57.575 58.200 -0.348 0.000 1.122 21 S CB -2.048 61.056 63.200 -0.160 0.000 1.311 21 S HN 0.369 nan 8.310 nan 0.000 0.487 22 Y N -2.268 118.032 120.300 0.000 0.000 2.717 22 Y HA 0.489 5.007 4.550 -0.054 0.000 0.345 22 Y C -3.452 172.582 175.900 0.223 0.000 1.187 22 Y CA -2.686 55.450 58.100 0.060 0.000 1.128 22 Y CB -0.362 38.134 38.460 0.060 0.000 1.360 22 Y HN -0.006 nan 8.280 nan 0.000 0.467 23 P HA 0.186 nan 4.420 nan 0.000 0.267 23 P C -0.773 176.907 177.300 0.635 0.000 1.200 23 P CA 0.856 64.174 63.100 0.363 0.000 0.772 23 P CB 0.236 31.975 31.700 0.065 0.000 0.855 24 H N 0.867 120.265 119.070 0.547 0.000 3.014 24 H HA 0.527 5.051 4.556 -0.053 0.000 0.337 24 H C -0.898 174.658 175.328 0.380 0.000 1.320 24 H CA -1.103 55.253 56.048 0.513 0.000 1.128 24 H CB 0.582 30.572 29.762 0.380 0.000 1.862 24 H HN 0.306 nan 8.280 nan 0.000 0.536 25 I N -0.571 120.171 120.570 0.287 0.000 2.525 25 I HA 0.886 5.024 4.170 -0.053 0.000 0.301 25 I C -0.117 176.100 176.117 0.167 0.000 0.992 25 I CA -0.815 60.509 61.300 0.040 0.000 1.162 25 I CB 2.131 40.050 38.000 -0.136 0.000 1.332 25 I HN 0.775 nan 8.210 nan 0.000 0.458 26 G N 4.919 113.792 108.800 0.121 0.000 2.690 26 G HA2 0.684 4.612 3.960 -0.053 0.000 0.291 26 G HA3 0.684 4.612 3.960 -0.053 0.000 0.291 26 G C -1.486 173.473 174.900 0.098 0.000 1.403 26 G CA -0.852 44.331 45.100 0.138 0.000 0.864 26 G HN 0.637 nan 8.290 nan 0.000 0.480 27 I N 1.236 121.843 120.570 0.061 0.000 2.362 27 I HA 0.281 4.419 4.170 -0.053 0.000 0.289 27 I C -1.111 175.007 176.117 0.002 0.000 0.994 27 I CA -0.702 60.635 61.300 0.062 0.000 1.158 27 I CB 1.912 39.955 38.000 0.072 0.000 1.315 27 I HN 0.187 nan 8.210 nan 0.000 0.451 28 D N 7.766 128.214 120.400 0.079 0.000 2.381 28 D HA 0.411 5.020 4.640 -0.053 0.000 0.235 28 D C -0.388 175.987 176.300 0.124 0.000 1.068 28 D CA -0.155 53.896 54.000 0.085 0.000 0.832 28 D CB 2.061 42.988 40.800 0.210 0.000 1.101 28 D HN 0.156 nan 8.370 nan 0.000 0.515 29 I N 2.783 123.387 120.570 0.056 0.000 2.428 29 I HA 0.141 4.279 4.170 -0.053 0.000 0.279 29 I C 0.798 176.968 176.117 0.089 0.000 1.040 29 I CA -0.466 60.896 61.300 0.103 0.000 1.171 29 I CB 0.559 38.626 38.000 0.111 0.000 1.312 29 I HN 0.421 nan 8.210 nan 0.000 0.470 30 K N 1.571 122.082 120.400 0.184 0.000 3.193 30 K HA -0.200 4.088 4.320 -0.053 0.000 0.294 30 K C 0.274 176.870 176.600 -0.007 0.000 1.185 30 K CA 0.905 57.315 56.287 0.205 0.000 0.866 30 K CB -0.917 31.656 32.500 0.121 0.000 1.227 30 K HN 0.619 nan 8.250 nan 0.000 0.467 31 S N -0.716 114.791 115.700 -0.321 0.000 2.537 31 S HA 0.328 4.766 4.470 -0.053 0.000 0.271 31 S C 0.307 174.259 174.600 -1.081 0.000 1.148 31 S CA -0.338 57.392 58.200 -0.783 0.000 0.868 31 S CB 2.371 65.362 63.200 -0.348 0.000 1.115 31 S HN 0.045 nan 8.310 nan 0.000 0.461 32 V N 3.945 123.095 119.914 -1.273 0.000 2.759 32 V HA 0.159 4.248 4.120 -0.053 0.000 0.256 32 V C 0.996 176.952 176.094 -0.231 0.000 1.080 32 V CA 1.336 63.298 62.300 -0.564 0.000 1.101 32 V CB -0.513 31.153 31.823 -0.261 0.000 0.698 32 V HN 0.730 nan 8.190 nan 0.000 0.477 33 R N 1.585 121.935 120.500 -0.250 0.000 2.351 33 R HA 0.220 4.528 4.340 -0.053 0.000 0.321 33 R C 0.458 176.679 176.300 -0.131 0.000 1.182 33 R CA -0.079 55.935 56.100 -0.144 0.000 1.011 33 R CB 0.251 30.471 30.300 -0.133 0.000 1.048 33 R HN 0.362 nan 8.270 nan 0.000 0.490 34 S N 2.707 118.357 115.700 -0.082 0.000 2.558 34 S HA -0.015 4.423 4.470 -0.053 0.000 0.288 34 S C 1.218 175.727 174.600 -0.151 0.000 1.318 34 S CA -0.266 57.885 58.200 -0.083 0.000 1.056 34 S CB 0.779 63.975 63.200 -0.007 0.000 0.853 34 S HN 0.460 nan 8.310 nan 0.000 0.505 35 K N 0.981 121.218 120.400 -0.271 0.000 2.296 35 K HA 0.116 4.404 4.320 -0.053 0.000 0.200 35 K C 0.402 176.784 176.600 -0.364 0.000 1.048 35 K CA 0.861 56.881 56.287 -0.445 0.000 0.966 35 K CB -0.066 31.813 32.500 -1.035 0.000 0.754 35 K HN 0.432 nan 8.250 nan 0.000 0.466 36 K N 0.398 120.651 120.400 -0.244 0.000 2.543 36 K HA 0.175 4.463 4.320 -0.053 0.000 0.255 36 K C -1.312 175.295 176.600 0.011 0.000 0.934 36 K CA -0.320 55.925 56.287 -0.070 0.000 0.810 36 K CB 1.698 34.202 32.500 0.007 0.000 1.315 36 K HN 0.039 nan 8.250 nan 0.000 0.433 37 T N -0.274 114.315 114.554 0.059 0.000 2.887 37 T HA 0.941 5.259 4.350 -0.053 0.000 0.292 37 T C -1.023 173.776 174.700 0.165 0.000 1.087 37 T CA -0.821 61.356 62.100 0.129 0.000 1.009 37 T CB 1.803 70.739 68.868 0.112 0.000 1.203 37 T HN 0.630 nan 8.240 nan 0.000 0.518 38 A N 0.970 123.928 122.820 0.229 0.000 2.515 38 A HA 0.745 5.033 4.320 -0.053 0.000 0.298 38 A C -0.463 177.314 177.584 0.322 0.000 1.059 38 A CA -1.051 51.117 52.037 0.218 0.000 0.698 38 A CB 1.550 20.638 19.000 0.147 0.000 1.289 38 A HN 1.085 nan 8.150 nan 0.000 0.404 39 K N 0.779 121.299 120.400 0.200 0.000 2.382 39 K HA 0.233 4.521 4.320 -0.053 0.000 0.275 39 K C -1.171 175.582 176.600 0.255 0.000 1.009 39 K CA 0.059 56.397 56.287 0.084 0.000 0.970 39 K CB 0.484 32.662 32.500 -0.537 0.000 0.934 39 K HN 0.654 nan 8.250 nan 0.000 0.479 40 W N 5.529 126.905 121.300 0.126 0.000 2.554 40 W HA 0.322 4.950 4.660 -0.053 0.000 0.324 40 W C -1.202 175.394 176.519 0.128 0.000 1.018 40 W CA -1.145 56.280 57.345 0.134 0.000 1.243 40 W CB 0.796 30.351 29.460 0.158 0.000 1.345 40 W HN 0.510 nan 8.180 nan 0.000 0.441 41 N N 7.115 125.863 118.700 0.081 0.000 2.895 41 N HA 0.049 4.757 4.740 -0.053 0.000 0.277 41 N C 0.062 175.369 175.510 -0.339 0.000 1.185 41 N CA -0.117 52.868 53.050 -0.108 0.000 1.106 41 N CB 0.188 38.680 38.487 0.007 0.000 1.422 41 N HN 0.486 nan 8.380 nan 0.000 0.521 42 M N 0.451 119.572 119.600 -0.798 0.000 2.228 42 M HA 0.116 4.564 4.480 -0.053 0.000 0.351 42 M C -0.274 175.743 176.300 -0.472 0.000 1.233 42 M CA 0.454 55.187 55.300 -0.946 0.000 1.129 42 M CB 0.541 32.148 32.600 -1.654 0.000 1.604 42 M HN 0.122 nan 8.290 nan 0.000 0.457 43 Q N 3.144 122.666 119.800 -0.464 0.000 2.425 43 Q HA 0.310 4.618 4.340 -0.053 0.000 0.254 43 Q C -0.843 174.998 176.000 -0.266 0.000 1.032 43 Q CA -0.623 54.861 55.803 -0.533 0.000 0.798 43 Q CB 0.775 28.903 28.738 -1.015 0.000 1.210 43 Q HN 0.786 nan 8.270 nan 0.000 0.491 44 N N 1.189 119.782 118.700 -0.179 0.000 2.411 44 N HA -0.041 4.667 4.740 -0.053 0.000 0.265 44 N C 0.933 176.413 175.510 -0.050 0.000 1.266 44 N CA 1.844 54.844 53.050 -0.083 0.000 0.889 44 N CB 0.520 38.949 38.487 -0.097 0.000 1.069 44 N HN 0.919 nan 8.380 nan 0.000 0.476 45 G N 2.293 111.103 108.800 0.017 0.000 2.176 45 G HA2 -0.278 3.650 3.960 -0.053 0.000 0.253 45 G HA3 -0.278 3.650 3.960 -0.053 0.000 0.253 45 G C 0.182 175.102 174.900 0.033 0.000 0.979 45 G CA 0.599 45.715 45.100 0.027 0.000 0.641 45 G HN 0.736 nan 8.290 nan 0.000 0.530 46 K N 0.577 120.997 120.400 0.033 0.000 2.164 46 K HA 0.646 4.934 4.320 -0.053 0.000 0.258 46 K C 0.262 176.974 176.600 0.185 0.000 0.951 46 K CA -0.761 55.558 56.287 0.054 0.000 0.844 46 K CB 1.674 34.117 32.500 -0.095 0.000 1.099 46 K HN 0.009 nan 8.250 nan 0.000 0.435 47 V N 3.373 123.351 119.914 0.107 0.000 2.470 47 V HA 0.286 4.374 4.120 -0.053 0.000 0.276 47 V C 0.781 176.797 176.094 -0.131 0.000 1.040 47 V CA 0.033 62.321 62.300 -0.020 0.000 1.008 47 V CB 0.723 32.537 31.823 -0.015 0.000 0.990 47 V HN 0.932 nan 8.190 nan 0.000 0.477 48 G N 3.502 111.860 108.800 -0.737 0.000 2.644 48 G HA2 0.704 4.632 3.960 -0.053 0.000 0.307 48 G HA3 0.704 4.632 3.960 -0.053 0.000 0.307 48 G C -0.736 173.558 174.900 -1.009 0.000 1.250 48 G CA -0.490 43.904 45.100 -1.176 0.000 0.996 48 G HN 0.568 nan 8.290 nan 0.000 0.489 49 T N -0.218 114.017 114.554 -0.532 0.000 2.861 49 T HA 0.676 4.994 4.350 -0.053 0.000 0.287 49 T C -0.351 174.269 174.700 -0.134 0.000 1.003 49 T CA -0.116 61.848 62.100 -0.227 0.000 0.977 49 T CB 1.702 70.490 68.868 -0.135 0.000 0.996 49 T HN 0.945 nan 8.240 nan 0.000 0.448 50 A N 2.389 125.023 122.820 -0.309 0.000 2.342 50 A HA 0.754 5.042 4.320 -0.053 0.000 0.323 50 A C -1.176 176.261 177.584 -0.245 0.000 1.125 50 A CA -0.580 51.188 52.037 -0.449 0.000 0.785 50 A CB 0.753 19.096 19.000 -1.094 0.000 1.221 50 A HN 0.972 nan 8.150 nan 0.000 0.463 51 H N 0.999 119.951 119.070 -0.197 0.000 2.689 51 H HA 0.707 5.231 4.556 -0.053 0.000 0.346 51 H C -1.476 173.816 175.328 -0.060 0.000 1.037 51 H CA -0.356 55.630 56.048 -0.104 0.000 1.234 51 H CB 0.984 30.700 29.762 -0.077 0.000 1.572 51 H HN 0.536 nan 8.280 nan 0.000 0.524 52 I N 7.094 127.534 120.570 -0.217 0.000 2.498 52 I HA 0.368 4.506 4.170 -0.053 0.000 0.290 52 I C -0.765 175.287 176.117 -0.108 0.000 1.032 52 I CA -0.652 60.614 61.300 -0.057 0.000 1.073 52 I CB 1.690 39.702 38.000 0.019 0.000 1.251 52 I HN 0.528 nan 8.210 nan 0.000 0.426 53 I N 3.075 123.622 120.570 -0.039 0.000 2.865 53 I HA 0.682 4.820 4.170 -0.053 0.000 0.302 53 I C -1.739 174.265 176.117 -0.188 0.000 1.140 53 I CA -1.046 60.165 61.300 -0.148 0.000 1.021 53 I CB 2.482 40.432 38.000 -0.083 0.000 1.233 53 I HN 0.579 nan 8.210 nan 0.000 0.427 54 Y N 3.846 123.765 120.300 -0.635 0.000 2.521 54 Y HA 0.568 5.087 4.550 -0.053 0.000 0.332 54 Y C -1.773 173.848 175.900 -0.464 0.000 1.121 54 Y CA -0.596 57.148 58.100 -0.594 0.000 1.037 54 Y CB 1.938 39.833 38.460 -0.942 0.000 1.330 54 Y HN 0.957 nan 8.280 nan 0.000 0.452 55 N N 0.045 118.228 118.700 -0.862 0.000 2.455 55 N HA 0.374 5.082 4.740 -0.053 0.000 0.278 55 N C -0.583 174.475 175.510 -0.752 0.000 1.291 55 N CA -0.273 52.417 53.050 -0.600 0.000 0.780 55 N CB 1.736 40.026 38.487 -0.328 0.000 1.520 55 N HN 0.397 nan 8.380 nan 0.000 0.486 56 S N -0.860 114.622 115.700 -0.363 0.000 2.562 56 S HA 0.011 4.449 4.470 -0.053 0.000 0.221 56 S C 1.191 175.673 174.600 -0.196 0.000 0.975 56 S CA 0.327 58.391 58.200 -0.226 0.000 0.918 56 S CB -0.446 62.728 63.200 -0.043 0.000 0.772 56 S HN 0.358 nan 8.310 nan 0.000 0.531 57 V N 2.512 122.302 119.914 -0.206 0.000 2.302 57 V HA -0.074 4.014 4.120 -0.053 0.000 0.243 57 V C 2.223 178.217 176.094 -0.166 0.000 1.036 57 V CA 1.921 64.129 62.300 -0.153 0.000 1.020 57 V CB -0.568 31.175 31.823 -0.132 0.000 0.657 57 V HN 0.435 nan 8.190 nan 0.000 0.453 58 D N -0.459 119.812 120.400 -0.215 0.000 2.249 58 D HA 0.002 4.610 4.640 -0.053 0.000 0.205 58 D C 0.870 177.040 176.300 -0.216 0.000 0.962 58 D CA 0.256 54.142 54.000 -0.190 0.000 0.860 58 D CB -0.130 40.564 40.800 -0.178 0.000 0.955 58 D HN 0.402 nan 8.370 nan 0.000 0.505 59 K N 0.301 120.484 120.400 -0.362 0.000 3.257 59 K HA -0.231 4.057 4.320 -0.053 0.000 0.270 59 K C 0.093 176.625 176.600 -0.113 0.000 0.984 59 K CA 0.267 56.362 56.287 -0.321 0.000 0.739 59 K CB -1.198 31.244 32.500 -0.096 0.000 1.351 59 K HN 0.124 nan 8.250 nan 0.000 0.463 60 R N 1.441 121.836 120.500 -0.176 0.000 2.483 60 R HA 0.307 4.615 4.340 -0.053 0.000 0.303 60 R C -1.249 175.137 176.300 0.142 0.000 0.987 60 R CA -0.898 55.204 56.100 0.004 0.000 0.881 60 R CB 0.875 31.144 30.300 -0.052 0.000 1.177 60 R HN 0.143 nan 8.270 nan 0.000 0.451 61 L N 3.332 124.738 121.223 0.305 0.000 2.281 61 L HA 0.455 4.763 4.340 -0.053 0.000 0.285 61 L C -1.147 175.850 176.870 0.213 0.000 1.074 61 L CA 0.571 55.607 54.840 0.327 0.000 0.817 61 L CB 1.525 43.792 42.059 0.346 0.000 1.168 61 L HN 0.566 nan 8.230 nan 0.000 0.434 62 S N 3.554 119.345 115.700 0.151 0.000 2.542 62 S HA 0.963 5.401 4.470 -0.053 0.000 0.293 62 S C -0.855 173.816 174.600 0.119 0.000 1.089 62 S CA -0.414 57.858 58.200 0.122 0.000 0.961 62 S CB 1.856 65.102 63.200 0.077 0.000 1.062 62 S HN 0.934 nan 8.310 nan 0.000 0.483 63 A N 1.571 124.453 122.820 0.103 0.000 2.449 63 A HA 0.833 5.121 4.320 -0.053 0.000 0.302 63 A C -1.422 176.189 177.584 0.045 0.000 1.048 63 A CA -0.655 51.430 52.037 0.079 0.000 0.708 63 A CB 1.296 20.340 19.000 0.073 0.000 1.274 63 A HN 0.618 nan 8.150 nan 0.000 0.410 64 V N 1.827 121.761 119.914 0.033 0.000 2.531 64 V HA 0.602 4.690 4.120 -0.053 0.000 0.301 64 V C -0.637 175.423 176.094 -0.057 0.000 1.034 64 V CA -0.542 61.756 62.300 -0.003 0.000 0.865 64 V CB 1.579 33.398 31.823 -0.005 0.000 0.995 64 V HN 0.723 nan 8.190 nan 0.000 0.424 65 V N 3.934 123.791 119.914 -0.096 0.000 2.588 65 V HA 0.902 4.990 4.120 -0.053 0.000 0.304 65 V C -0.135 175.927 176.094 -0.053 0.000 1.042 65 V CA -0.198 62.007 62.300 -0.158 0.000 0.877 65 V CB 2.055 33.633 31.823 -0.408 0.000 0.996 65 V HN 1.096 nan 8.190 nan 0.000 0.425 66 S N 3.662 119.314 115.700 -0.081 0.000 2.615 66 S HA 0.797 5.235 4.470 -0.053 0.000 0.269 66 S C -1.763 172.706 174.600 -0.219 0.000 1.161 66 S CA -0.832 57.350 58.200 -0.030 0.000 0.817 66 S CB 1.608 64.816 63.200 0.014 0.000 1.131 66 S HN 0.406 nan 8.310 nan 0.000 0.467 67 Y N 0.206 120.561 120.300 0.091 0.000 2.485 67 Y HA 0.636 5.154 4.550 -0.053 0.000 0.345 67 Y C -2.561 173.347 175.900 0.014 0.000 0.998 67 Y CA -2.319 55.799 58.100 0.031 0.000 1.059 67 Y CB 1.395 39.882 38.460 0.045 0.000 1.234 67 Y HN 0.459 nan 8.280 nan 0.000 0.461 68 P HA -0.012 nan 4.420 nan 0.000 0.265 68 P C -0.201 177.149 177.300 0.083 0.000 1.193 68 P CA 0.621 63.769 63.100 0.080 0.000 0.765 68 P CB 0.356 32.089 31.700 0.055 0.000 0.823 69 N N -1.680 117.054 118.700 0.056 0.000 2.863 69 N HA -0.206 4.502 4.740 -0.053 0.000 0.245 69 N C 0.088 175.629 175.510 0.053 0.000 1.001 69 N CA 1.639 54.715 53.050 0.044 0.000 0.901 69 N CB -1.500 37.005 38.487 0.029 0.000 1.124 69 N HN 0.591 nan 8.380 nan 0.000 0.582 70 A N 0.005 122.877 122.820 0.088 0.000 2.313 70 A HA 0.574 4.862 4.320 -0.053 0.000 0.323 70 A C -0.259 177.383 177.584 0.095 0.000 1.133 70 A CA -0.519 51.575 52.037 0.095 0.000 0.847 70 A CB 1.107 20.191 19.000 0.139 0.000 1.308 70 A HN 0.040 nan 8.150 nan 0.000 0.475 71 D N 1.489 121.941 120.400 0.086 0.000 2.345 71 D HA 0.358 4.966 4.640 -0.053 0.000 0.247 71 D C 0.709 177.076 176.300 0.112 0.000 1.108 71 D CA 0.463 54.509 54.000 0.077 0.000 0.894 71 D CB 1.294 42.129 40.800 0.058 0.000 1.203 71 D HN 0.577 nan 8.370 nan 0.000 0.430 72 S N 0.332 116.084 115.700 0.086 0.000 2.614 72 S HA 0.591 5.029 4.470 -0.053 0.000 0.265 72 S C -0.155 174.509 174.600 0.108 0.000 1.303 72 S CA -0.907 57.349 58.200 0.095 0.000 1.000 72 S CB 1.442 64.667 63.200 0.041 0.000 0.935 72 S HN 0.482 nan 8.310 nan 0.000 0.551 73 A N 1.322 124.214 122.820 0.120 0.000 2.330 73 A HA 0.720 5.008 4.320 -0.053 0.000 0.327 73 A C -0.066 177.550 177.584 0.053 0.000 1.155 73 A CA -0.696 51.409 52.037 0.114 0.000 0.803 73 A CB 0.969 20.084 19.000 0.191 0.000 1.208 73 A HN 0.831 nan 8.150 nan 0.000 0.477 74 T N 1.001 115.590 114.554 0.057 0.000 2.893 74 T HA 0.601 4.919 4.350 -0.053 0.000 0.293 74 T C -1.232 173.506 174.700 0.064 0.000 1.027 74 T CA -0.446 61.681 62.100 0.046 0.000 0.988 74 T CB 1.605 70.497 68.868 0.039 0.000 1.043 74 T HN 0.983 nan 8.240 nan 0.000 0.461 75 V N 2.039 121.995 119.914 0.070 0.000 2.841 75 V HA 0.821 4.910 4.120 -0.053 0.000 0.310 75 V C -1.287 174.874 176.094 0.112 0.000 1.090 75 V CA -0.272 62.084 62.300 0.094 0.000 0.930 75 V CB 2.348 34.231 31.823 0.101 0.000 1.014 75 V HN 0.987 nan 8.190 nan 0.000 0.425 76 S N 5.011 120.791 115.700 0.133 0.000 2.549 76 S HA 0.777 5.215 4.470 -0.053 0.000 0.280 76 S C -1.906 172.842 174.600 0.247 0.000 1.109 76 S CA -0.469 57.826 58.200 0.157 0.000 0.905 76 S CB 1.871 65.133 63.200 0.103 0.000 1.081 76 S HN 0.815 nan 8.310 nan 0.000 0.477 77 Y N 1.321 121.670 120.300 0.083 0.000 2.401 77 Y HA 0.347 4.865 4.550 -0.054 0.000 0.330 77 Y C -1.625 174.329 175.900 0.090 0.000 1.071 77 Y CA -1.055 57.093 58.100 0.080 0.000 1.049 77 Y CB 1.109 39.623 38.460 0.089 0.000 1.239 77 Y HN 0.553 nan 8.280 nan 0.000 0.437 78 D N 4.581 124.721 120.400 -0.434 0.000 2.371 78 D HA 0.394 5.002 4.640 -0.053 0.000 0.256 78 D C -1.001 174.986 176.300 -0.522 0.000 1.193 78 D CA 0.744 54.529 54.000 -0.358 0.000 0.881 78 D CB 1.522 42.157 40.800 -0.275 0.000 1.143 78 D HN 0.350 nan 8.370 nan 0.000 0.473 79 V N 2.835 122.664 119.914 -0.141 0.000 2.852 79 V HA 0.141 4.229 4.120 -0.053 0.000 0.300 79 V C -1.667 174.497 176.094 0.118 0.000 1.205 79 V CA -0.872 61.414 62.300 -0.023 0.000 0.940 79 V CB 2.431 34.338 31.823 0.140 0.000 1.047 79 V HN 0.348 nan 8.190 nan 0.000 0.429 80 D N 6.040 126.471 120.400 0.050 0.000 2.411 80 D HA 0.214 4.822 4.640 -0.053 0.000 0.225 80 D C 0.922 177.221 176.300 -0.002 0.000 1.156 80 D CA -0.338 53.694 54.000 0.054 0.000 0.874 80 D CB 1.517 42.297 40.800 -0.033 0.000 1.034 80 D HN 0.408 nan 8.370 nan 0.000 0.502 81 L N 3.361 124.598 121.223 0.024 0.000 2.265 81 L HA -0.114 4.194 4.340 -0.053 0.000 0.215 81 L C 1.523 178.228 176.870 -0.276 0.000 1.117 81 L CA 1.140 55.927 54.840 -0.089 0.000 0.782 81 L CB -0.752 41.209 42.059 -0.164 0.000 0.914 81 L HN 0.369 nan 8.230 nan 0.000 0.441 82 D N -0.256 119.818 120.400 -0.542 0.000 2.190 82 D HA -0.170 4.438 4.640 -0.053 0.000 0.200 82 D C 1.510 177.325 176.300 -0.808 0.000 0.992 82 D CA 0.959 54.144 54.000 -1.358 0.000 0.854 82 D CB -0.167 39.967 40.800 -1.110 0.000 0.936 82 D HN 0.340 nan 8.370 nan 0.000 0.462 83 N N -0.382 118.103 118.700 -0.358 0.000 2.336 83 N HA 0.024 4.732 4.740 -0.053 0.000 0.189 83 N C 1.158 176.634 175.510 -0.056 0.000 1.113 83 N CA 0.100 53.049 53.050 -0.168 0.000 0.858 83 N CB 1.230 39.657 38.487 -0.102 0.000 0.970 83 N HN 0.140 nan 8.380 nan 0.000 0.471 84 V N -0.224 119.669 119.914 -0.036 0.000 2.996 84 V HA 0.252 4.340 4.120 -0.053 0.000 0.235 84 V C 0.818 176.981 176.094 0.116 0.000 1.205 84 V CA 0.339 62.669 62.300 0.051 0.000 1.225 84 V CB 0.563 32.421 31.823 0.059 0.000 0.995 84 V HN 0.002 nan 8.190 nan 0.000 0.484 85 L N 1.811 123.137 121.223 0.172 0.000 2.375 85 L HA 0.460 4.768 4.340 -0.053 0.000 0.268 85 L C -2.283 174.860 176.870 0.454 0.000 1.058 85 L CA -1.819 53.178 54.840 0.262 0.000 0.803 85 L CB 1.249 43.464 42.059 0.260 0.000 1.212 85 L HN 0.107 nan 8.230 nan 0.000 0.451 86 P HA 0.043 nan 4.420 nan 0.000 0.272 86 P C 0.064 177.472 177.300 0.181 0.000 1.240 86 P CA -0.216 63.058 63.100 0.289 0.000 0.791 86 P CB 0.728 32.527 31.700 0.165 0.000 0.978 87 E N -0.124 119.955 120.200 -0.201 0.000 2.077 87 E HA -0.147 4.171 4.350 -0.053 0.000 0.193 87 E C -0.189 176.141 176.600 -0.449 0.000 0.989 87 E CA 1.291 57.169 56.400 -0.871 0.000 0.800 87 E CB 0.009 29.225 29.700 -0.806 0.000 0.746 87 E HN 0.460 nan 8.360 nan 0.000 0.452 88 W N 0.272 121.457 121.300 -0.193 0.000 2.573 88 W HA 0.353 4.983 4.660 -0.051 0.000 0.326 88 W C -0.313 176.170 176.519 -0.061 0.000 1.049 88 W CA -0.720 56.549 57.345 -0.127 0.000 1.220 88 W CB 1.347 30.694 29.460 -0.190 0.000 1.373 88 W HN -0.235 nan 8.180 nan 0.000 0.507 89 V N 0.226 120.258 119.914 0.196 0.000 3.165 89 V HA 0.689 4.777 4.120 -0.053 0.000 0.309 89 V C -0.721 175.411 176.094 0.064 0.000 1.267 89 V CA -1.850 60.506 62.300 0.093 0.000 1.067 89 V CB 2.078 33.914 31.823 0.021 0.000 1.082 89 V HN 0.555 nan 8.190 nan 0.000 0.451 90 R N 0.056 120.545 120.500 -0.017 0.000 2.778 90 R HA 0.855 5.163 4.340 -0.053 0.000 0.277 90 R C -1.009 175.161 176.300 -0.216 0.000 0.977 90 R CA -0.584 55.475 56.100 -0.067 0.000 0.950 90 R CB 2.241 32.498 30.300 -0.071 0.000 1.165 90 R HN 0.987 nan 8.270 nan 0.000 0.474 91 V N -1.256 118.511 119.914 -0.244 0.000 2.667 91 V HA 1.006 5.094 4.120 -0.053 0.000 0.308 91 V C 0.014 175.908 176.094 -0.334 0.000 1.048 91 V CA -0.389 61.650 62.300 -0.434 0.000 0.928 91 V CB 1.613 33.144 31.823 -0.487 0.000 1.004 91 V HN 0.917 nan 8.190 nan 0.000 0.444 92 G N 2.138 110.436 108.800 -0.836 0.000 2.606 92 G HA2 0.642 4.570 3.960 -0.053 0.000 0.300 92 G HA3 0.642 4.570 3.960 -0.053 0.000 0.300 92 G C -1.909 172.465 174.900 -0.876 0.000 1.360 92 G CA -1.012 43.638 45.100 -0.749 0.000 0.783 92 G HN 0.879 nan 8.290 nan 0.000 0.484 93 L N 0.337 121.187 121.223 -0.623 0.000 2.362 93 L HA 0.809 5.117 4.340 -0.053 0.000 0.271 93 L C -0.038 176.785 176.870 -0.079 0.000 1.002 93 L CA -0.887 53.672 54.840 -0.469 0.000 0.818 93 L CB 2.226 43.763 42.059 -0.869 0.000 1.298 93 L HN 0.602 nan 8.230 nan 0.000 0.420 94 S N 1.201 116.862 115.700 -0.066 0.000 2.588 94 S HA 0.959 5.397 4.470 -0.053 0.000 0.275 94 S C -1.445 173.065 174.600 -0.150 0.000 1.130 94 S CA -0.142 57.991 58.200 -0.112 0.000 0.855 94 S CB 2.103 65.147 63.200 -0.260 0.000 1.116 94 S HN 0.843 nan 8.310 nan 0.000 0.472 95 A N 1.552 124.293 122.820 -0.133 0.000 2.610 95 A HA 0.897 5.186 4.320 -0.053 0.000 0.291 95 A C -0.815 176.725 177.584 -0.073 0.000 1.086 95 A CA -0.271 51.710 52.037 -0.093 0.000 0.677 95 A CB 1.216 20.168 19.000 -0.080 0.000 1.278 95 A HN 1.790 nan 8.150 nan 0.000 0.414 96 S N -0.628 115.049 115.700 -0.038 0.000 2.596 96 S HA 0.911 5.349 4.470 -0.053 0.000 0.270 96 S C -0.469 174.131 174.600 -0.001 0.000 1.155 96 S CA 0.101 58.283 58.200 -0.030 0.000 0.827 96 S CB 1.447 64.625 63.200 -0.037 0.000 1.130 96 S HN 2.191 nan 8.310 nan 0.000 0.467 97 T N -1.841 112.710 114.554 -0.005 0.000 2.887 97 T HA 0.944 5.263 4.350 -0.053 0.000 0.292 97 T C 0.367 175.058 174.700 -0.015 0.000 1.087 97 T CA -0.218 61.887 62.100 0.009 0.000 1.009 97 T CB 1.288 70.164 68.868 0.012 0.000 1.203 97 T HN 1.406 nan 8.240 nan 0.000 0.518 98 G N -0.361 108.424 108.800 -0.025 0.000 3.433 98 G HA2 0.415 4.343 3.960 -0.053 0.000 0.173 98 G HA3 0.415 4.343 3.960 -0.053 0.000 0.173 98 G C 0.530 175.372 174.900 -0.098 0.000 1.196 98 G CA -0.253 44.812 45.100 -0.059 0.000 1.062 98 G HN 0.762 nan 8.290 nan 0.000 0.699 99 L N -0.521 120.608 121.223 -0.157 0.000 2.046 99 L HA 0.172 4.480 4.340 -0.053 0.000 0.208 99 L C 0.604 177.217 176.870 -0.429 0.000 1.077 99 L CA 1.249 55.907 54.840 -0.303 0.000 0.747 99 L CB -0.271 41.557 42.059 -0.385 0.000 0.896 99 L HN 0.347 nan 8.230 nan 0.000 0.432 100 Y N 0.460 120.695 120.300 -0.108 0.000 2.432 100 Y HA 0.353 4.871 4.550 -0.054 0.000 0.322 100 Y C 0.325 176.213 175.900 -0.020 0.000 1.246 100 Y CA -0.655 57.420 58.100 -0.042 0.000 1.268 100 Y CB 0.941 39.388 38.460 -0.021 0.000 1.276 100 Y HN 0.005 nan 8.280 nan 0.000 0.499 101 K N 0.316 120.822 120.400 0.176 0.000 2.499 101 K HA 0.752 5.041 4.320 -0.053 0.000 0.277 101 K C -1.722 174.944 176.600 0.110 0.000 1.025 101 K CA -0.997 55.352 56.287 0.104 0.000 0.900 101 K CB 3.256 35.787 32.500 0.051 0.000 1.494 101 K HN 0.803 nan 8.250 nan 0.000 0.442 102 E N -0.318 119.931 120.200 0.082 0.000 2.403 102 E HA 0.135 4.453 4.350 -0.053 0.000 0.280 102 E C -1.332 175.310 176.600 0.069 0.000 1.101 102 E CA -0.939 55.510 56.400 0.082 0.000 0.856 102 E CB 1.160 30.921 29.700 0.102 0.000 1.303 102 E HN 0.716 nan 8.360 nan 0.000 0.441 103 T N 0.220 114.818 114.554 0.074 0.000 2.913 103 T HA 0.348 4.666 4.350 -0.053 0.000 0.297 103 T C 0.034 174.788 174.700 0.090 0.000 1.029 103 T CA -0.676 61.466 62.100 0.069 0.000 1.104 103 T CB 0.369 69.280 68.868 0.072 0.000 0.964 103 T HN 0.443 nan 8.240 nan 0.000 0.532 104 N N 2.265 121.003 118.700 0.063 0.000 2.813 104 N HA 0.199 4.907 4.740 -0.053 0.000 0.282 104 N C -0.856 174.682 175.510 0.046 0.000 1.748 104 N CA -0.329 52.761 53.050 0.066 0.000 0.860 104 N CB 1.265 39.761 38.487 0.015 0.000 1.204 104 N HN 0.645 nan 8.380 nan 0.000 0.490 105 T N 1.412 116.025 114.554 0.098 0.000 2.817 105 T HA 0.386 4.704 4.350 -0.053 0.000 0.293 105 T C 0.625 175.391 174.700 0.110 0.000 0.964 105 T CA -0.171 61.971 62.100 0.069 0.000 1.085 105 T CB 1.309 70.233 68.868 0.093 0.000 0.921 105 T HN 0.075 nan 8.240 nan 0.000 0.502 106 I N 4.444 125.017 120.570 0.005 0.000 2.354 106 I HA 0.246 4.384 4.170 -0.053 0.000 0.292 106 I C 0.370 176.582 176.117 0.159 0.000 0.989 106 I CA -0.569 60.770 61.300 0.065 0.000 1.188 106 I CB 1.473 39.384 38.000 -0.149 0.000 1.342 106 I HN 0.556 nan 8.210 nan 0.000 0.457 107 L N 4.477 125.888 121.223 0.314 0.000 2.515 107 L HA 0.144 4.452 4.340 -0.053 0.000 0.223 107 L C 0.731 177.898 176.870 0.496 0.000 1.079 107 L CA 0.563 55.619 54.840 0.360 0.000 0.857 107 L CB -0.068 42.130 42.059 0.232 0.000 1.050 107 L HN 0.778 nan 8.230 nan 0.000 0.476 108 S N -2.481 113.550 115.700 0.552 0.000 2.552 108 S HA 0.563 5.001 4.470 -0.053 0.000 0.272 108 S C -2.097 172.935 174.600 0.719 0.000 1.150 108 S CA -0.728 57.795 58.200 0.538 0.000 0.849 108 S CB 1.701 65.103 63.200 0.337 0.000 1.113 108 S HN 0.091 nan 8.310 nan 0.000 0.458 109 W N 2.672 124.266 121.300 0.491 0.000 3.439 109 W HA 0.691 5.316 4.660 -0.058 0.000 0.323 109 W C -1.291 175.494 176.519 0.445 0.000 1.174 109 W CA -0.204 57.444 57.345 0.506 0.000 1.224 109 W CB 1.574 31.375 29.460 0.570 0.000 1.348 109 W HN 1.325 nan 8.180 nan 0.000 0.498 110 S N 4.845 120.708 115.700 0.272 0.000 2.599 110 S HA 0.900 5.338 4.470 -0.053 0.000 0.287 110 S C -1.708 172.614 174.600 -0.462 0.000 1.105 110 S CA -0.575 57.506 58.200 -0.198 0.000 0.899 110 S CB 2.703 65.872 63.200 -0.052 0.000 1.100 110 S HN 0.691 nan 8.310 nan 0.000 0.482 111 F N 0.450 119.708 119.950 -1.153 0.000 2.608 111 F HA 0.696 5.192 4.527 -0.052 0.000 0.309 111 F C -1.307 174.082 175.800 -0.685 0.000 1.103 111 F CA 0.010 57.424 58.000 -0.976 0.000 0.954 111 F CB 2.127 40.215 39.000 -1.520 0.000 1.267 111 F HN 0.778 nan 8.300 nan 0.000 0.444 112 T N 3.224 117.132 114.554 -1.076 0.000 2.971 112 T HA 0.623 4.942 4.350 -0.053 0.000 0.304 112 T C -1.365 172.852 174.700 -0.805 0.000 1.038 112 T CA -0.803 60.913 62.100 -0.640 0.000 1.007 112 T CB 1.555 70.263 68.868 -0.266 0.000 1.055 112 T HN 0.699 nan 8.240 nan 0.000 0.451 113 S N 2.644 118.074 115.700 -0.449 0.000 2.549 113 S HA 0.842 5.280 4.470 -0.053 0.000 0.280 113 S C -1.359 173.205 174.600 -0.060 0.000 1.109 113 S CA -1.087 56.998 58.200 -0.191 0.000 0.905 113 S CB 2.097 65.305 63.200 0.015 0.000 1.081 113 S HN 0.603 nan 8.310 nan 0.000 0.477 114 K N 1.276 121.661 120.400 -0.025 0.000 2.498 114 K HA 0.600 4.888 4.320 -0.053 0.000 0.254 114 K C -1.748 174.836 176.600 -0.027 0.000 0.933 114 K CA -0.614 55.656 56.287 -0.029 0.000 0.806 114 K CB 2.236 34.706 32.500 -0.050 0.000 1.301 114 K HN 0.602 nan 8.250 nan 0.000 0.432 115 L N 2.483 123.680 121.223 -0.044 0.000 2.404 115 L HA 0.427 4.735 4.340 -0.053 0.000 0.272 115 L C -0.863 175.974 176.870 -0.056 0.000 0.980 115 L CA -0.713 54.085 54.840 -0.070 0.000 0.836 115 L CB 1.998 43.968 42.059 -0.148 0.000 1.238 115 L HN 0.478 nan 8.230 nan 0.000 0.408 116 K N 2.258 122.623 120.400 -0.060 0.000 2.213 116 K HA 0.386 4.675 4.320 -0.053 0.000 0.270 116 K C -0.069 176.499 176.600 -0.054 0.000 1.002 116 K CA -0.288 55.962 56.287 -0.061 0.000 0.868 116 K CB 1.636 34.075 32.500 -0.100 0.000 1.093 116 K HN 0.478 nan 8.250 nan 0.000 0.454 117 S N 2.880 118.574 115.700 -0.010 0.000 2.549 117 S HA -0.023 4.415 4.470 -0.053 0.000 0.283 117 S C 0.958 175.600 174.600 0.070 0.000 1.320 117 S CA -0.315 57.904 58.200 0.031 0.000 1.058 117 S CB 0.495 63.733 63.200 0.062 0.000 0.882 117 S HN 0.886 nan 8.310 nan 0.000 0.498 118 N N 2.662 121.408 118.700 0.076 0.000 2.354 118 N HA -0.107 4.601 4.740 -0.053 0.000 0.179 118 N C 1.665 177.294 175.510 0.199 0.000 1.021 118 N CA 1.369 54.498 53.050 0.131 0.000 0.887 118 N CB -0.055 38.484 38.487 0.086 0.000 0.974 118 N HN 0.751 nan 8.380 nan 0.000 0.437 119 S N -0.881 114.898 115.700 0.132 0.000 2.406 119 S HA -0.046 4.392 4.470 -0.053 0.000 0.224 119 S C 1.904 176.547 174.600 0.072 0.000 1.030 119 S CA 1.351 59.603 58.200 0.087 0.000 0.958 119 S CB -0.210 63.027 63.200 0.060 0.000 0.811 119 S HN 0.412 nan 8.310 nan 0.000 0.489 120 T N -3.652 110.968 114.554 0.110 0.000 2.971 120 T HA 0.256 4.574 4.350 -0.053 0.000 0.252 120 T C 0.289 175.083 174.700 0.156 0.000 1.022 120 T CA 0.480 62.627 62.100 0.079 0.000 0.980 120 T CB -0.369 68.536 68.868 0.062 0.000 1.044 120 T HN 0.351 nan 8.240 nan 0.000 0.501 121 H N 1.058 120.131 119.070 0.005 0.000 3.080 121 H HA -0.093 4.431 4.556 -0.053 0.000 0.254 121 H C -0.154 175.174 175.328 -0.001 0.000 1.179 121 H CA 0.599 56.647 56.048 0.000 0.000 1.144 121 H CB -2.176 27.584 29.762 -0.002 0.000 1.261 121 H HN 0.673 nan 8.280 nan 0.000 0.333 122 E N -0.167 120.093 120.200 0.100 0.000 2.250 122 E HA 0.557 4.875 4.350 -0.053 0.000 0.265 122 E C 0.171 176.788 176.600 0.028 0.000 1.033 122 E CA -0.533 55.899 56.400 0.053 0.000 0.888 122 E CB 1.451 31.180 29.700 0.048 0.000 1.151 122 E HN 0.115 nan 8.360 nan 0.000 0.412 123 T N 1.700 116.263 114.554 0.015 0.000 2.856 123 T HA 0.363 4.681 4.350 -0.053 0.000 0.283 123 T C -0.533 174.176 174.700 0.015 0.000 1.008 123 T CA -0.869 61.233 62.100 0.002 0.000 0.997 123 T CB 0.865 69.726 68.868 -0.012 0.000 0.992 123 T HN 0.247 nan 8.240 nan 0.000 0.454 124 N N 1.204 119.913 118.700 0.015 0.000 2.443 124 N HA 0.761 5.469 4.740 -0.053 0.000 0.295 124 N C -0.941 174.585 175.510 0.026 0.000 1.076 124 N CA -0.458 52.614 53.050 0.037 0.000 0.919 124 N CB 1.577 40.099 38.487 0.059 0.000 1.176 124 N HN 0.849 nan 8.380 nan 0.000 0.487 125 A N 1.049 123.895 122.820 0.043 0.000 2.515 125 A HA 0.718 5.006 4.320 -0.053 0.000 0.298 125 A C -1.758 175.870 177.584 0.073 0.000 1.059 125 A CA -0.529 51.528 52.037 0.034 0.000 0.698 125 A CB 1.092 20.094 19.000 0.003 0.000 1.289 125 A HN 0.545 nan 8.150 nan 0.000 0.404 126 L N 1.387 122.657 121.223 0.078 0.000 2.386 126 L HA 0.867 5.175 4.340 -0.053 0.000 0.271 126 L C -1.010 175.904 176.870 0.074 0.000 0.993 126 L CA -0.142 54.774 54.840 0.127 0.000 0.819 126 L CB 1.979 44.171 42.059 0.222 0.000 1.294 126 L HN 0.933 nan 8.230 nan 0.000 0.414 127 H N 3.956 122.998 119.070 -0.046 0.000 2.865 127 H HA 0.698 5.223 4.556 -0.052 0.000 0.362 127 H C -1.803 173.440 175.328 -0.141 0.000 1.114 127 H CA -0.671 55.270 56.048 -0.178 0.000 1.208 127 H CB 1.353 31.023 29.762 -0.154 0.000 1.727 127 H HN 0.524 nan 8.280 nan 0.000 0.534 128 F N 2.979 122.321 119.950 -1.015 0.000 2.599 128 F HA 0.607 5.107 4.527 -0.044 0.000 0.311 128 F C -1.504 173.669 175.800 -1.046 0.000 1.076 128 F CA -1.417 55.982 58.000 -1.001 0.000 0.937 128 F CB 1.790 40.141 39.000 -1.082 0.000 1.282 128 F HN 0.570 nan 8.300 nan 0.000 0.460 129 M N 3.975 123.271 119.600 -0.507 0.000 2.124 129 M HA 0.556 5.004 4.480 -0.053 0.000 0.280 129 M C -2.502 173.642 176.300 -0.260 0.000 0.954 129 M CA -0.287 54.849 55.300 -0.273 0.000 0.958 129 M CB 1.276 33.815 32.600 -0.102 0.000 1.611 129 M HN 0.678 nan 8.290 nan 0.000 0.449 130 F N 4.150 124.089 119.950 -0.018 0.000 2.385 130 F HA 0.433 4.924 4.527 -0.061 0.000 0.360 130 F C 0.941 176.639 175.800 -0.171 0.000 1.122 130 F CA -0.402 57.483 58.000 -0.192 0.000 1.090 130 F CB 0.948 39.709 39.000 -0.397 0.000 1.150 130 F HN 0.631 nan 8.300 nan 0.000 0.472 131 N N 1.720 120.416 118.700 -0.006 0.000 2.294 131 N HA 0.012 4.720 4.740 -0.053 0.000 0.186 131 N C -0.286 175.228 175.510 0.007 0.000 1.107 131 N CA 0.271 53.345 53.050 0.040 0.000 0.884 131 N CB 0.607 39.128 38.487 0.058 0.000 1.030 131 N HN 0.717 nan 8.380 nan 0.000 0.482 132 Q N -0.708 119.035 119.800 -0.095 0.000 2.421 132 Q HA 0.509 4.817 4.340 -0.053 0.000 0.280 132 Q C -1.640 174.253 176.000 -0.177 0.000 1.085 132 Q CA -0.756 55.031 55.803 -0.027 0.000 0.807 132 Q CB 1.445 30.224 28.738 0.070 0.000 1.405 132 Q HN -0.176 nan 8.270 nan 0.000 0.419 133 F N 1.263 121.313 119.950 0.167 0.000 2.477 133 F HA 0.437 4.929 4.527 -0.058 0.000 0.335 133 F C 0.369 176.230 175.800 0.102 0.000 1.130 133 F CA -0.636 57.450 58.000 0.142 0.000 0.948 133 F CB 2.238 41.280 39.000 0.069 0.000 1.154 133 F HN 0.744 nan 8.300 nan 0.000 0.439 134 S N 2.571 118.412 115.700 0.235 0.000 2.655 134 S HA 0.205 4.643 4.470 -0.053 0.000 0.265 134 S C 1.352 176.033 174.600 0.135 0.000 1.240 134 S CA -0.697 57.596 58.200 0.154 0.000 0.986 134 S CB 1.221 64.489 63.200 0.112 0.000 0.985 134 S HN 0.707 nan 8.310 nan 0.000 0.562 135 K N 0.267 120.722 120.400 0.092 0.000 2.209 135 K HA -0.115 4.173 4.320 -0.053 0.000 0.204 135 K C -0.345 176.290 176.600 0.059 0.000 1.048 135 K CA 1.591 57.918 56.287 0.067 0.000 0.940 135 K CB -0.634 31.895 32.500 0.050 0.000 0.729 135 K HN 0.768 nan 8.250 nan 0.000 0.451 136 D N 1.107 121.544 120.400 0.061 0.000 2.404 136 D HA 0.076 4.684 4.640 -0.053 0.000 0.267 136 D C -1.435 174.903 176.300 0.063 0.000 1.194 136 D CA -0.338 53.691 54.000 0.048 0.000 0.910 136 D CB 0.757 41.574 40.800 0.028 0.000 1.090 136 D HN -0.086 nan 8.370 nan 0.000 0.511 137 Q N 2.744 122.597 119.800 0.088 0.000 2.569 137 Q HA 0.257 4.565 4.340 -0.053 0.000 0.226 137 Q C 0.529 176.582 176.000 0.088 0.000 1.136 137 Q CA -0.186 55.696 55.803 0.131 0.000 0.947 137 Q CB 0.743 29.606 28.738 0.208 0.000 1.218 137 Q HN 0.273 nan 8.270 nan 0.000 0.547 138 K N 1.215 121.633 120.400 0.030 0.000 2.362 138 K HA -0.086 4.202 4.320 -0.053 0.000 0.200 138 K C 0.104 176.633 176.600 -0.118 0.000 1.046 138 K CA 1.156 57.412 56.287 -0.052 0.000 0.952 138 K CB 0.429 32.868 32.500 -0.101 0.000 0.753 138 K HN 0.580 nan 8.250 nan 0.000 0.466 139 D N 0.222 120.597 120.400 -0.042 0.000 2.325 139 D HA 0.021 4.629 4.640 -0.053 0.000 0.225 139 D C 0.150 176.423 176.300 -0.045 0.000 1.096 139 D CA 0.102 54.019 54.000 -0.138 0.000 0.844 139 D CB -0.059 40.662 40.800 -0.133 0.000 0.925 139 D HN 0.041 nan 8.370 nan 0.000 0.513 140 L N 0.362 121.633 121.223 0.080 0.000 2.362 140 L HA 0.472 4.780 4.340 -0.053 0.000 0.271 140 L C -0.216 176.711 176.870 0.095 0.000 1.002 140 L CA -1.090 53.807 54.840 0.095 0.000 0.818 140 L CB 2.574 44.686 42.059 0.089 0.000 1.298 140 L HN -0.198 nan 8.230 nan 0.000 0.420 141 I N 4.130 124.744 120.570 0.073 0.000 2.297 141 I HA 0.262 4.401 4.170 -0.053 0.000 0.291 141 I C -0.315 175.813 176.117 0.019 0.000 1.033 141 I CA -0.317 61.011 61.300 0.046 0.000 1.253 141 I CB 0.882 38.874 38.000 -0.014 0.000 1.396 141 I HN 0.318 nan 8.210 nan 0.000 0.476 142 L N 7.277 128.506 121.223 0.010 0.000 2.305 142 L HA 0.399 4.707 4.340 -0.053 0.000 0.281 142 L C -0.068 176.791 176.870 -0.019 0.000 1.085 142 L CA -0.361 54.471 54.840 -0.014 0.000 0.813 142 L CB 0.636 42.682 42.059 -0.020 0.000 1.157 142 L HN 0.577 nan 8.230 nan 0.000 0.436 143 Q N 1.512 121.294 119.800 -0.031 0.000 2.377 143 Q HA 0.590 4.898 4.340 -0.053 0.000 0.271 143 Q C 0.524 176.494 176.000 -0.049 0.000 1.077 143 Q CA -0.158 55.623 55.803 -0.037 0.000 0.820 143 Q CB 2.477 31.192 28.738 -0.038 0.000 1.347 143 Q HN 0.824 nan 8.270 nan 0.000 0.444 144 G N 2.148 110.919 108.800 -0.048 0.000 2.591 144 G HA2 -0.323 3.605 3.960 -0.053 0.000 0.298 144 G HA3 -0.323 3.605 3.960 -0.053 0.000 0.298 144 G C 0.006 174.878 174.900 -0.046 0.000 1.195 144 G CA 0.422 45.491 45.100 -0.051 0.000 0.989 144 G HN 0.737 nan 8.290 nan 0.000 0.551 145 D N 2.132 122.502 120.400 -0.050 0.000 2.340 145 D HA 0.447 5.055 4.640 -0.053 0.000 0.220 145 D C 1.426 177.696 176.300 -0.050 0.000 1.039 145 D CA 0.881 54.855 54.000 -0.044 0.000 0.866 145 D CB -0.177 40.597 40.800 -0.042 0.000 0.913 145 D HN 0.855 nan 8.370 nan 0.000 0.523 146 A N 1.069 123.852 122.820 -0.061 0.000 2.511 146 A HA 0.394 4.682 4.320 -0.053 0.000 0.242 146 A C 0.825 178.370 177.584 -0.064 0.000 1.069 146 A CA 0.156 52.147 52.037 -0.077 0.000 0.763 146 A CB 0.035 18.977 19.000 -0.096 0.000 1.001 146 A HN 0.168 nan 8.150 nan 0.000 0.498 147 T N -0.620 113.892 114.554 -0.071 0.000 2.906 147 T HA 0.812 5.130 4.350 -0.053 0.000 0.295 147 T C -0.342 174.319 174.700 -0.064 0.000 1.075 147 T CA -0.093 61.977 62.100 -0.049 0.000 1.005 147 T CB 1.651 70.502 68.868 -0.029 0.000 1.136 147 T HN 1.186 nan 8.240 nan 0.000 0.498 148 T N -2.306 112.233 114.554 -0.024 0.000 2.907 148 T HA 0.761 5.079 4.350 -0.053 0.000 0.292 148 T C 0.961 175.694 174.700 0.055 0.000 1.043 148 T CA -0.150 61.953 62.100 0.006 0.000 1.003 148 T CB 1.290 70.200 68.868 0.069 0.000 1.084 148 T HN 1.999 nan 8.240 nan 0.000 0.483 149 G N 0.998 109.856 108.800 0.096 0.000 2.278 149 G HA2 -0.170 3.758 3.960 -0.053 0.000 0.210 149 G HA3 -0.170 3.758 3.960 -0.053 0.000 0.210 149 G C 0.224 175.171 174.900 0.078 0.000 1.000 149 G CA -0.138 45.021 45.100 0.098 0.000 0.635 149 G HN 1.035 nan 8.290 nan 0.000 0.495 150 T N 2.609 117.197 114.554 0.058 0.000 2.752 150 T HA 0.441 4.759 4.350 -0.053 0.000 0.295 150 T C 0.557 175.297 174.700 0.066 0.000 0.923 150 T CA 0.712 62.842 62.100 0.049 0.000 1.112 150 T CB 0.724 69.610 68.868 0.030 0.000 0.884 150 T HN 0.353 nan 8.240 nan 0.000 0.525 151 D N 2.772 123.213 120.400 0.068 0.000 2.955 151 D HA -0.221 4.387 4.640 -0.053 0.000 0.226 151 D C 1.229 177.594 176.300 0.108 0.000 1.178 151 D CA 1.670 55.717 54.000 0.077 0.000 0.808 151 D CB -1.179 39.663 40.800 0.069 0.000 1.099 151 D HN 1.162 nan 8.370 nan 0.000 0.421 152 G N -0.822 108.055 108.800 0.129 0.000 2.143 152 G HA2 -0.318 3.610 3.960 -0.053 0.000 0.249 152 G HA3 -0.318 3.610 3.960 -0.053 0.000 0.249 152 G C 0.209 175.285 174.900 0.294 0.000 0.981 152 G CA 0.416 45.626 45.100 0.184 0.000 0.665 152 G HN 0.430 nan 8.290 nan 0.000 0.528 153 N N -0.689 118.144 118.700 0.220 0.000 2.471 153 N HA 0.687 5.395 4.740 -0.053 0.000 0.288 153 N C -0.521 174.957 175.510 -0.053 0.000 1.220 153 N CA -0.737 52.429 53.050 0.193 0.000 0.893 153 N CB 1.618 40.165 38.487 0.101 0.000 1.256 153 N HN 0.333 nan 8.380 nan 0.000 0.534 154 L N 0.958 121.904 121.223 -0.461 0.000 2.265 154 L HA 0.367 4.675 4.340 -0.053 0.000 0.289 154 L C -0.492 176.193 176.870 -0.310 0.000 1.033 154 L CA -0.133 54.340 54.840 -0.610 0.000 0.814 154 L CB 0.434 41.718 42.059 -1.291 0.000 1.203 154 L HN 0.287 nan 8.230 nan 0.000 0.423 155 E N 6.031 126.121 120.200 -0.183 0.000 2.055 155 E HA 0.169 4.487 4.350 -0.053 0.000 0.274 155 E C 0.814 177.342 176.600 -0.120 0.000 0.949 155 E CA -0.158 56.177 56.400 -0.109 0.000 0.775 155 E CB 1.548 31.215 29.700 -0.055 0.000 1.097 155 E HN 0.792 nan 8.360 nan 0.000 0.404 156 L N 1.491 122.638 121.223 -0.127 0.000 2.093 156 L HA -0.115 4.193 4.340 -0.053 0.000 0.208 156 L C 1.380 178.199 176.870 -0.085 0.000 1.085 156 L CA 1.239 56.002 54.840 -0.128 0.000 0.755 156 L CB -0.253 41.719 42.059 -0.145 0.000 0.904 156 L HN 0.409 nan 8.230 nan 0.000 0.435 157 T N -3.350 111.170 114.554 -0.058 0.000 2.940 157 T HA 0.453 4.771 4.350 -0.053 0.000 0.288 157 T C -0.203 174.480 174.700 -0.029 0.000 1.045 157 T CA -0.995 61.080 62.100 -0.041 0.000 1.018 157 T CB 1.998 70.849 68.868 -0.027 0.000 1.151 157 T HN -0.174 nan 8.240 nan 0.000 0.529 158 R N 0.541 121.026 120.500 -0.025 0.000 2.502 158 R HA 0.405 4.713 4.340 -0.053 0.000 0.292 158 R C -1.058 175.237 176.300 -0.008 0.000 0.998 158 R CA 0.072 56.161 56.100 -0.018 0.000 1.056 158 R CB -0.685 29.604 30.300 -0.019 0.000 0.939 158 R HN 0.585 nan 8.270 nan 0.000 0.411 159 V N 4.688 124.598 119.914 -0.005 0.000 2.540 159 V HA 0.352 4.440 4.120 -0.053 0.000 0.302 159 V C 0.137 176.232 176.094 0.002 0.000 1.035 159 V CA -0.676 61.626 62.300 0.003 0.000 0.873 159 V CB 1.737 33.564 31.823 0.008 0.000 0.992 159 V HN 1.015 nan 8.190 nan 0.000 0.428 160 S N 3.007 118.709 115.700 0.004 0.000 2.626 160 S HA 0.140 4.578 4.470 -0.053 0.000 0.257 160 S C 1.559 176.163 174.600 0.006 0.000 1.288 160 S CA 0.592 58.794 58.200 0.003 0.000 0.980 160 S CB 1.150 64.352 63.200 0.003 0.000 0.975 160 S HN 0.724 nan 8.310 nan 0.000 0.577 161 S N 1.283 116.987 115.700 0.006 0.000 2.370 161 S HA -0.199 4.240 4.470 -0.053 0.000 0.226 161 S C 1.655 176.262 174.600 0.010 0.000 1.033 161 S CA 1.809 60.014 58.200 0.008 0.000 1.011 161 S CB -1.335 61.868 63.200 0.007 0.000 0.852 161 S HN 0.937 nan 8.310 nan 0.000 0.457 162 N N 0.151 118.857 118.700 0.010 0.000 2.575 162 N HA 0.176 4.884 4.740 -0.053 0.000 0.192 162 N C 1.033 176.552 175.510 0.014 0.000 1.200 162 N CA 1.086 54.143 53.050 0.011 0.000 0.897 162 N CB -0.439 38.054 38.487 0.010 0.000 0.990 162 N HN 0.420 nan 8.380 nan 0.000 0.449 163 G N -1.275 107.534 108.800 0.016 0.000 2.176 163 G HA2 -0.318 3.610 3.960 -0.053 0.000 0.253 163 G HA3 -0.318 3.610 3.960 -0.053 0.000 0.253 163 G C 0.058 174.971 174.900 0.021 0.000 0.979 163 G CA 0.343 45.455 45.100 0.020 0.000 0.641 163 G HN 0.721 nan 8.290 nan 0.000 0.530 164 S N 2.161 117.871 115.700 0.017 0.000 2.537 164 S HA 0.659 5.097 4.470 -0.053 0.000 0.275 164 S C -1.907 172.703 174.600 0.017 0.000 1.272 164 S CA -0.896 57.315 58.200 0.019 0.000 1.050 164 S CB 1.591 64.800 63.200 0.016 0.000 0.961 164 S HN 0.257 nan 8.310 nan 0.000 0.496 165 P HA 0.187 nan 4.420 nan 0.000 0.275 165 P C -0.981 176.327 177.300 0.013 0.000 1.228 165 P CA -0.301 62.812 63.100 0.021 0.000 0.786 165 P CB 0.515 32.235 31.700 0.034 0.000 0.927 166 Q N 0.903 120.706 119.800 0.004 0.000 2.215 166 Q HA 0.552 4.860 4.340 -0.053 0.000 0.256 166 Q C 0.661 176.656 176.000 -0.009 0.000 0.972 166 Q CA -0.743 55.057 55.803 -0.005 0.000 0.889 166 Q CB 1.539 30.270 28.738 -0.011 0.000 1.281 166 Q HN 0.512 nan 8.270 nan 0.000 0.456 167 G N -0.203 108.584 108.800 -0.021 0.000 2.547 167 G HA2 0.286 4.214 3.960 -0.053 0.000 0.291 167 G HA3 0.286 4.214 3.960 -0.053 0.000 0.291 167 G C -0.297 174.582 174.900 -0.036 0.000 1.211 167 G CA -0.517 44.564 45.100 -0.033 0.000 0.950 167 G HN 0.642 nan 8.290 nan 0.000 0.504 168 S N -1.574 114.100 115.700 -0.043 0.000 3.559 168 S HA -0.169 4.269 4.470 -0.053 0.000 0.369 168 S C 0.367 174.945 174.600 -0.037 0.000 0.987 168 S CA 0.969 59.144 58.200 -0.042 0.000 1.187 168 S CB -1.498 61.674 63.200 -0.046 0.000 0.914 168 S HN 1.091 nan 8.310 nan 0.000 0.480 169 S N -0.264 115.417 115.700 -0.033 0.000 2.532 169 S HA 0.818 5.257 4.470 -0.053 0.000 0.301 169 S C -0.592 173.983 174.600 -0.042 0.000 1.083 169 S CA -0.316 57.863 58.200 -0.035 0.000 1.025 169 S CB 2.082 65.265 63.200 -0.028 0.000 1.056 169 S HN 0.862 nan 8.310 nan 0.000 0.494 170 V N 3.185 123.067 119.914 -0.052 0.000 2.808 170 V HA 0.925 5.013 4.120 -0.053 0.000 0.308 170 V C -0.269 175.780 176.094 -0.074 0.000 1.099 170 V CA 0.358 62.617 62.300 -0.068 0.000 0.920 170 V CB 1.558 33.335 31.823 -0.077 0.000 1.014 170 V HN 1.169 nan 8.190 nan 0.000 0.425 171 G N 5.794 114.541 108.800 -0.088 0.000 2.742 171 G HA2 0.768 4.696 3.960 -0.053 0.000 0.296 171 G HA3 0.768 4.696 3.960 -0.053 0.000 0.296 171 G C -1.687 173.151 174.900 -0.104 0.000 1.436 171 G CA -0.853 44.194 45.100 -0.089 0.000 0.928 171 G HN 0.802 nan 8.290 nan 0.000 0.520 172 R N -0.321 120.127 120.500 -0.086 0.000 2.774 172 R HA 0.826 5.134 4.340 -0.053 0.000 0.272 172 R C -1.137 175.130 176.300 -0.055 0.000 1.000 172 R CA -1.045 55.020 56.100 -0.058 0.000 0.906 172 R CB 2.599 32.895 30.300 -0.005 0.000 1.227 172 R HN 0.863 nan 8.270 nan 0.000 0.468 173 A N 2.446 125.223 122.820 -0.072 0.000 2.381 173 A HA 0.597 4.885 4.320 -0.053 0.000 0.299 173 A C -1.119 176.454 177.584 -0.019 0.000 1.049 173 A CA -0.713 51.283 52.037 -0.068 0.000 0.715 173 A CB 1.152 20.063 19.000 -0.147 0.000 1.222 173 A HN 0.390 nan 8.150 nan 0.000 0.428 174 L N 2.036 123.291 121.223 0.053 0.000 2.346 174 L HA 0.511 4.819 4.340 -0.053 0.000 0.274 174 L C -0.299 176.675 176.870 0.173 0.000 1.007 174 L CA -0.482 54.408 54.840 0.083 0.000 0.818 174 L CB 1.444 43.496 42.059 -0.012 0.000 1.284 174 L HN 0.807 nan 8.230 nan 0.000 0.424 175 F N 1.043 121.029 119.950 0.060 0.000 2.518 175 F HA -0.017 4.488 4.527 -0.036 0.000 0.359 175 F C 1.070 176.839 175.800 -0.052 0.000 1.118 175 F CA 0.260 58.185 58.000 -0.125 0.000 1.287 175 F CB 0.481 39.195 39.000 -0.477 0.000 1.132 175 F HN 0.380 nan 8.300 nan 0.000 0.587 176 Y N 4.269 124.002 120.300 -0.945 0.000 2.200 176 Y HA 0.120 4.657 4.550 -0.021 0.000 0.290 176 Y C 1.238 176.916 175.900 -0.370 0.000 1.137 176 Y CA 1.166 58.940 58.100 -0.544 0.000 1.163 176 Y CB -0.500 37.644 38.460 -0.526 0.000 0.988 176 Y HN 0.564 nan 8.280 nan 0.000 0.518 177 A N 1.682 124.327 122.820 -0.292 0.000 2.450 177 A HA 0.313 4.601 4.320 -0.053 0.000 0.255 177 A C -2.405 175.274 177.584 0.158 0.000 1.096 177 A CA -1.349 50.726 52.037 0.064 0.000 0.778 177 A CB -0.567 18.598 19.000 0.275 0.000 1.031 177 A HN 0.191 nan 8.150 nan 0.000 0.494 178 P HA 0.249 nan 4.420 nan 0.000 0.267 178 P C -0.753 176.821 177.300 0.456 0.000 1.200 178 P CA 0.008 63.249 63.100 0.234 0.000 0.772 178 P CB 0.640 32.425 31.700 0.141 0.000 0.855 179 V N 2.792 122.947 119.914 0.402 0.000 2.495 179 V HA 0.207 4.295 4.120 -0.053 0.000 0.298 179 V C 0.008 176.100 176.094 -0.003 0.000 1.031 179 V CA -0.508 61.956 62.300 0.274 0.000 0.871 179 V CB 1.239 33.173 31.823 0.184 0.000 0.988 179 V HN 0.575 nan 8.190 nan 0.000 0.432 180 H N 3.725 122.465 119.070 -0.549 0.000 2.820 180 H HA 0.300 4.824 4.556 -0.052 0.000 0.278 180 H C 0.626 175.678 175.328 -0.460 0.000 1.142 180 H CA -0.493 54.873 56.048 -1.137 0.000 1.346 180 H CB 1.121 29.996 29.762 -1.479 0.000 1.438 180 H HN 0.660 nan 8.280 nan 0.000 0.473 181 I N 6.223 126.698 120.570 -0.159 0.000 2.852 181 I HA 0.034 4.172 4.170 -0.053 0.000 0.264 181 I C -0.192 176.035 176.117 0.182 0.000 1.179 181 I CA 0.240 61.579 61.300 0.065 0.000 1.480 181 I CB 0.205 38.276 38.000 0.118 0.000 1.111 181 I HN 0.543 nan 8.210 nan 0.000 0.441 182 W N 0.041 121.304 121.300 -0.063 0.000 3.075 182 W HA 0.651 5.280 4.660 -0.051 0.000 0.334 182 W C -1.279 175.128 176.519 -0.186 0.000 1.243 182 W CA -0.831 56.473 57.345 -0.069 0.000 1.170 182 W CB 0.743 30.229 29.460 0.043 0.000 1.452 182 W HN -0.112 nan 8.180 nan 0.000 0.572 183 E N 0.416 120.728 120.200 0.186 0.000 2.347 183 E HA 0.271 4.589 4.350 -0.053 0.000 0.285 183 E C -0.028 176.754 176.600 0.303 0.000 0.925 183 E CA -0.345 56.066 56.400 0.017 0.000 0.779 183 E CB 2.318 31.844 29.700 -0.291 0.000 1.233 183 E HN 0.342 nan 8.360 nan 0.000 0.414 184 S N 1.318 117.247 115.700 0.382 0.000 2.370 184 S HA -0.189 4.249 4.470 -0.053 0.000 0.226 184 S C 1.577 176.270 174.600 0.155 0.000 1.033 184 S CA 1.648 60.026 58.200 0.296 0.000 1.011 184 S CB -0.228 63.138 63.200 0.276 0.000 0.852 184 S HN 0.629 nan 8.310 nan 0.000 0.457 185 S N 1.104 116.873 115.700 0.115 0.000 2.650 185 S HA 0.512 4.950 4.470 -0.053 0.000 0.219 185 S C 0.460 175.088 174.600 0.048 0.000 0.960 185 S CA -0.086 58.160 58.200 0.077 0.000 0.925 185 S CB -0.246 62.998 63.200 0.074 0.000 0.775 185 S HN 0.477 nan 8.310 nan 0.000 0.525 186 A N 0.948 123.789 122.820 0.035 0.000 2.320 186 A HA 0.649 4.937 4.320 -0.053 0.000 0.287 186 A C 1.000 178.581 177.584 -0.005 0.000 1.181 186 A CA -0.601 51.435 52.037 -0.002 0.000 0.831 186 A CB 0.918 19.900 19.000 -0.030 0.000 1.102 186 A HN 0.294 nan 8.150 nan 0.000 0.513 187 V N 3.288 123.177 119.914 -0.042 0.000 2.488 187 V HA 0.035 4.123 4.120 -0.053 0.000 0.246 187 V C 0.476 176.521 176.094 -0.080 0.000 1.046 187 V CA 1.810 64.067 62.300 -0.071 0.000 1.053 187 V CB 0.037 31.768 31.823 -0.152 0.000 0.679 187 V HN 0.618 nan 8.190 nan 0.000 0.458 188 V N -0.418 119.444 119.914 -0.088 0.000 2.888 188 V HA 0.873 4.961 4.120 -0.053 0.000 0.309 188 V C -0.493 175.567 176.094 -0.057 0.000 1.114 188 V CA -0.066 62.185 62.300 -0.081 0.000 0.940 188 V CB 1.474 33.235 31.823 -0.104 0.000 1.021 188 V HN 0.366 nan 8.190 nan 0.000 0.426 189 A N 2.860 125.656 122.820 -0.039 0.000 2.539 189 A HA 1.050 5.338 4.320 -0.053 0.000 0.296 189 A C -0.546 177.033 177.584 -0.007 0.000 1.073 189 A CA -0.080 51.958 52.037 0.001 0.000 0.700 189 A CB 2.257 21.301 19.000 0.072 0.000 1.296 189 A HN 1.608 nan 8.150 nan 0.000 0.405 190 S N -0.243 115.471 115.700 0.022 0.000 2.565 190 S HA 0.867 5.305 4.470 -0.053 0.000 0.269 190 S C -0.934 173.704 174.600 0.063 0.000 1.153 190 S CA -0.547 57.636 58.200 -0.028 0.000 0.835 190 S CB 1.118 64.253 63.200 -0.109 0.000 1.122 190 S HN 2.018 nan 8.310 nan 0.000 0.462 191 F N -0.676 119.279 119.950 0.007 0.000 2.626 191 F HA 0.949 5.446 4.527 -0.051 0.000 0.311 191 F C -1.066 174.632 175.800 -0.171 0.000 1.088 191 F CA -0.830 57.080 58.000 -0.151 0.000 0.949 191 F CB 1.323 40.298 39.000 -0.041 0.000 1.322 191 F HN 0.962 nan 8.300 nan 0.000 0.461 192 E N 1.770 121.922 120.200 -0.079 0.000 2.366 192 E HA 0.833 5.151 4.350 -0.053 0.000 0.278 192 E C -2.075 174.412 176.600 -0.187 0.000 0.923 192 E CA -1.354 54.959 56.400 -0.145 0.000 0.761 192 E CB 2.180 31.724 29.700 -0.259 0.000 1.231 192 E HN 1.168 nan 8.360 nan 0.000 0.443 193 A N 1.636 124.350 122.820 -0.177 0.000 2.449 193 A HA 0.822 5.110 4.320 -0.053 0.000 0.302 193 A C -0.671 176.826 177.584 -0.145 0.000 1.048 193 A CA -0.400 51.546 52.037 -0.152 0.000 0.708 193 A CB 1.890 20.569 19.000 -0.536 0.000 1.274 193 A HN 0.798 nan 8.150 nan 0.000 0.410 194 T N -0.691 113.907 114.554 0.073 0.000 2.900 194 T HA 0.838 5.156 4.350 -0.053 0.000 0.295 194 T C -0.682 174.278 174.700 0.434 0.000 1.044 194 T CA -0.559 61.615 62.100 0.123 0.000 0.995 194 T CB 1.098 70.028 68.868 0.104 0.000 1.072 194 T HN 1.598 nan 8.240 nan 0.000 0.473 195 F N -1.068 119.025 119.950 0.239 0.000 2.668 195 F HA 0.820 5.316 4.527 -0.051 0.000 0.309 195 F C -0.632 175.334 175.800 0.276 0.000 1.117 195 F CA -1.082 57.100 58.000 0.303 0.000 0.951 195 F CB 1.352 40.497 39.000 0.242 0.000 1.323 195 F HN 0.815 nan 8.300 nan 0.000 0.451 196 T N 0.444 115.273 114.554 0.457 0.000 2.856 196 T HA 0.829 5.148 4.350 -0.053 0.000 0.283 196 T C -1.071 173.875 174.700 0.409 0.000 1.008 196 T CA -0.571 61.672 62.100 0.240 0.000 0.997 196 T CB 1.637 70.573 68.868 0.112 0.000 0.992 196 T HN 1.049 nan 8.240 nan 0.000 0.454 197 F N 0.707 120.792 119.950 0.224 0.000 2.626 197 F HA 0.816 5.311 4.527 -0.054 0.000 0.311 197 F C -1.857 174.064 175.800 0.202 0.000 1.088 197 F CA -1.793 56.354 58.000 0.244 0.000 0.949 197 F CB 1.752 40.953 39.000 0.335 0.000 1.322 197 F HN 0.690 nan 8.300 nan 0.000 0.461 198 L N 3.891 125.324 121.223 0.350 0.000 2.446 198 L HA 0.592 4.900 4.340 -0.053 0.000 0.268 198 L C -1.665 175.395 176.870 0.316 0.000 0.975 198 L CA -0.573 54.420 54.840 0.255 0.000 0.848 198 L CB 1.498 43.648 42.059 0.153 0.000 1.225 198 L HN 0.750 nan 8.230 nan 0.000 0.410 199 I N 5.133 125.929 120.570 0.377 0.000 2.354 199 I HA 0.351 4.489 4.170 -0.053 0.000 0.286 199 I C -0.598 175.628 176.117 0.181 0.000 1.007 199 I CA -0.432 61.042 61.300 0.290 0.000 1.167 199 I CB 1.433 39.651 38.000 0.363 0.000 1.320 199 I HN 0.461 nan 8.210 nan 0.000 0.458 200 K N 4.483 124.955 120.400 0.121 0.000 2.378 200 K HA 0.675 4.963 4.320 -0.053 0.000 0.252 200 K C -0.869 175.768 176.600 0.061 0.000 0.931 200 K CA -0.743 55.589 56.287 0.074 0.000 0.794 200 K CB 2.609 35.146 32.500 0.062 0.000 1.181 200 K HN 0.440 nan 8.250 nan 0.000 0.425 201 S N 1.784 117.507 115.700 0.039 0.000 2.541 201 S HA 0.482 4.920 4.470 -0.053 0.000 0.280 201 S C -2.240 172.381 174.600 0.035 0.000 1.112 201 S CA -1.392 56.834 58.200 0.044 0.000 0.925 201 S CB 1.240 64.469 63.200 0.049 0.000 1.067 201 S HN 0.532 nan 8.310 nan 0.000 0.479 202 P HA 0.308 nan 4.420 nan 0.000 0.257 202 P C -0.421 176.914 177.300 0.058 0.000 1.241 202 P CA 0.015 63.140 63.100 0.041 0.000 0.816 202 P CB 0.055 31.778 31.700 0.038 0.000 1.150 203 D N 0.273 120.726 120.400 0.088 0.000 2.414 203 D HA 0.038 4.646 4.640 -0.053 0.000 0.251 203 D C 1.598 177.975 176.300 0.128 0.000 1.252 203 D CA 0.100 54.186 54.000 0.143 0.000 0.999 203 D CB 0.594 41.548 40.800 0.257 0.000 1.093 203 D HN -0.041 nan 8.370 nan 0.000 0.515 204 S N -0.976 114.830 115.700 0.178 0.000 2.453 204 S HA -0.115 4.324 4.470 -0.053 0.000 0.231 204 S C 0.651 175.323 174.600 0.121 0.000 1.005 204 S CA 0.852 59.131 58.200 0.131 0.000 0.949 204 S CB -0.068 63.225 63.200 0.155 0.000 0.774 204 S HN 0.582 nan 8.310 nan 0.000 0.510 205 H N 0.686 119.764 119.070 0.013 0.000 3.085 205 H HA 0.415 4.939 4.556 -0.053 0.000 0.356 205 H C -3.381 171.975 175.328 0.047 0.000 1.178 205 H CA -1.495 54.529 56.048 -0.041 0.000 1.214 205 H CB 2.115 31.782 29.762 -0.158 0.000 1.881 205 H HN 0.046 nan 8.280 nan 0.000 0.538 206 P HA 0.452 nan 4.420 nan 0.000 0.274 206 P C -1.324 176.177 177.300 0.336 0.000 1.237 206 P CA -0.287 62.886 63.100 0.121 0.000 0.793 206 P CB 1.199 32.892 31.700 -0.011 0.000 0.977 207 A N 0.942 123.918 122.820 0.260 0.000 2.612 207 A HA 0.454 4.742 4.320 -0.053 0.000 0.293 207 A C -0.227 177.443 177.584 0.145 0.000 1.075 207 A CA -0.384 51.798 52.037 0.242 0.000 0.680 207 A CB 0.875 19.963 19.000 0.146 0.000 1.279 207 A HN 0.465 nan 8.150 nan 0.000 0.411 208 D N -0.316 120.152 120.400 0.113 0.000 2.454 208 D HA 0.405 5.014 4.640 -0.053 0.000 0.219 208 D C 0.723 177.103 176.300 0.133 0.000 1.081 208 D CA 1.510 55.588 54.000 0.131 0.000 0.867 208 D CB 1.386 42.228 40.800 0.071 0.000 1.054 208 D HN 1.277 nan 8.370 nan 0.000 0.500 209 G N 0.579 109.441 108.800 0.103 0.000 2.369 209 G HA2 0.161 4.089 3.960 -0.053 0.000 0.307 209 G HA3 0.161 4.089 3.960 -0.053 0.000 0.307 209 G C -1.715 173.200 174.900 0.025 0.000 1.327 209 G CA -0.898 44.258 45.100 0.093 0.000 0.963 209 G HN 0.018 nan 8.290 nan 0.000 0.590 210 I N 0.344 120.905 120.570 -0.015 0.000 2.689 210 I HA 0.750 4.888 4.170 -0.053 0.000 0.299 210 I C 0.347 176.421 176.117 -0.072 0.000 1.059 210 I CA -0.972 60.279 61.300 -0.081 0.000 1.055 210 I CB 2.181 40.109 38.000 -0.120 0.000 1.243 210 I HN 1.068 nan 8.210 nan 0.000 0.425 211 A N 4.508 127.275 122.820 -0.088 0.000 2.449 211 A HA 0.695 4.983 4.320 -0.053 0.000 0.302 211 A C -1.428 176.160 177.584 0.006 0.000 1.048 211 A CA -0.419 51.620 52.037 0.003 0.000 0.708 211 A CB 1.411 20.418 19.000 0.010 0.000 1.274 211 A HN 0.564 nan 8.150 nan 0.000 0.410 212 F N 3.007 122.956 119.950 -0.002 0.000 2.394 212 F HA 0.737 5.231 4.527 -0.055 0.000 0.340 212 F C -0.715 175.168 175.800 0.138 0.000 1.105 212 F CA -1.103 56.889 58.000 -0.014 0.000 1.124 212 F CB 0.662 39.761 39.000 0.166 0.000 1.145 212 F HN 0.589 nan 8.300 nan 0.000 0.505 213 F N 5.000 124.376 119.950 -0.956 0.000 2.643 213 F HA 0.816 5.310 4.527 -0.055 0.000 0.314 213 F C -1.987 173.342 175.800 -0.785 0.000 1.096 213 F CA -1.766 55.817 58.000 -0.696 0.000 0.953 213 F CB 1.180 39.944 39.000 -0.393 0.000 1.345 213 F HN 0.285 nan 8.300 nan 0.000 0.468 214 I N 2.420 122.780 120.570 -0.350 0.000 2.499 214 I HA 0.617 4.755 4.170 -0.053 0.000 0.288 214 I C -0.763 175.335 176.117 -0.031 0.000 1.048 214 I CA -0.527 60.581 61.300 -0.320 0.000 1.062 214 I CB 2.182 40.027 38.000 -0.259 0.000 1.238 214 I HN 0.924 nan 8.210 nan 0.000 0.426 215 S N 4.035 119.727 115.700 -0.014 0.000 2.720 215 S HA 0.512 4.950 4.470 -0.053 0.000 0.287 215 S C -0.916 173.711 174.600 0.046 0.000 1.168 215 S CA -1.132 57.114 58.200 0.076 0.000 0.832 215 S CB 1.505 64.819 63.200 0.191 0.000 1.166 215 S HN 0.638 nan 8.310 nan 0.000 0.493 216 N N 0.392 119.122 118.700 0.051 0.000 2.374 216 N HA 0.063 4.771 4.740 -0.053 0.000 0.241 216 N C 1.084 176.608 175.510 0.022 0.000 1.262 216 N CA -0.277 52.799 53.050 0.043 0.000 0.880 216 N CB 0.238 38.746 38.487 0.035 0.000 1.105 216 N HN 0.691 nan 8.380 nan 0.000 0.438 217 I N -0.142 120.436 120.570 0.013 0.000 2.264 217 I HA -0.279 3.859 4.170 -0.053 0.000 0.248 217 I C 1.222 177.309 176.117 -0.050 0.000 1.111 217 I CA 1.483 62.769 61.300 -0.023 0.000 1.382 217 I CB -0.404 37.574 38.000 -0.037 0.000 1.060 217 I HN 0.606 nan 8.210 nan 0.000 0.418 218 D N 0.255 120.631 120.400 -0.040 0.000 2.370 218 D HA -0.004 4.604 4.640 -0.053 0.000 0.230 218 D C 0.685 176.966 176.300 -0.033 0.000 1.143 218 D CA -0.064 53.907 54.000 -0.047 0.000 0.834 218 D CB -0.253 40.520 40.800 -0.046 0.000 0.944 218 D HN 0.012 nan 8.370 nan 0.000 0.504 219 S N 0.338 116.030 115.700 -0.014 0.000 2.558 219 S HA 0.251 4.689 4.470 -0.053 0.000 0.293 219 S C 0.183 174.766 174.600 -0.028 0.000 1.292 219 S CA -0.164 58.029 58.200 -0.010 0.000 1.063 219 S CB 0.156 63.385 63.200 0.049 0.000 0.831 219 S HN 0.473 nan 8.310 nan 0.000 0.499 220 S N 4.214 119.877 115.700 -0.062 0.000 2.627 220 S HA 0.573 5.011 4.470 -0.053 0.000 0.283 220 S C -0.459 174.072 174.600 -0.116 0.000 1.127 220 S CA -1.067 57.090 58.200 -0.072 0.000 0.863 220 S CB 0.627 63.792 63.200 -0.057 0.000 1.121 220 S HN 0.686 nan 8.310 nan 0.000 0.479 221 I N 2.462 122.962 120.570 -0.117 0.000 2.662 221 I HA 0.168 4.306 4.170 -0.053 0.000 0.285 221 I C -2.122 173.924 176.117 -0.118 0.000 1.161 221 I CA -1.298 59.914 61.300 -0.147 0.000 1.415 221 I CB -0.109 37.818 38.000 -0.121 0.000 1.385 221 I HN 0.451 nan 8.210 nan 0.000 0.552 222 P HA 0.090 nan 4.420 nan 0.000 0.272 222 P C -0.454 176.807 177.300 -0.065 0.000 1.223 222 P CA -0.312 62.735 63.100 -0.087 0.000 0.784 222 P CB 0.519 32.168 31.700 -0.086 0.000 0.923 223 S N 1.168 116.841 115.700 -0.045 0.000 2.552 223 S HA 0.321 4.759 4.470 -0.053 0.000 0.289 223 S C 1.391 175.973 174.600 -0.029 0.000 1.304 223 S CA 1.106 59.285 58.200 -0.035 0.000 1.063 223 S CB -0.677 62.508 63.200 -0.026 0.000 0.848 223 S HN 0.917 nan 8.310 nan 0.000 0.499 224 G N 2.208 110.990 108.800 -0.030 0.000 2.176 224 G HA2 -0.285 3.643 3.960 -0.053 0.000 0.252 224 G HA3 -0.285 3.643 3.960 -0.053 0.000 0.252 224 G C 0.531 175.417 174.900 -0.023 0.000 1.024 224 G CA 0.426 45.511 45.100 -0.024 0.000 0.755 224 G HN 1.088 nan 8.290 nan 0.000 0.507 225 S N -0.733 114.945 115.700 -0.037 0.000 2.572 225 S HA 0.395 4.833 4.470 -0.053 0.000 0.228 225 S C 1.249 175.823 174.600 -0.043 0.000 0.963 225 S CA 0.901 59.078 58.200 -0.038 0.000 0.939 225 S CB 0.151 63.307 63.200 -0.073 0.000 0.804 225 S HN 1.559 nan 8.310 nan 0.000 0.480 226 T N -1.144 113.385 114.554 -0.041 0.000 2.667 226 T HA 0.552 4.870 4.350 -0.053 0.000 0.305 226 T C 1.397 176.081 174.700 -0.027 0.000 1.022 226 T CA 0.226 62.302 62.100 -0.040 0.000 0.995 226 T CB -0.163 68.681 68.868 -0.040 0.000 1.026 226 T HN 1.286 nan 8.240 nan 0.000 0.527 227 G N 1.818 110.602 108.800 -0.026 0.000 2.591 227 G HA2 -0.405 3.523 3.960 -0.053 0.000 0.298 227 G HA3 -0.405 3.523 3.960 -0.053 0.000 0.298 227 G C 0.885 175.786 174.900 0.003 0.000 1.195 227 G CA 1.032 46.118 45.100 -0.022 0.000 0.989 227 G HN 1.276 nan 8.290 nan 0.000 0.551 228 R N 0.975 121.482 120.500 0.012 0.000 2.285 228 R HA 0.193 4.501 4.340 -0.053 0.000 0.213 228 R C 2.257 178.596 176.300 0.065 0.000 1.068 228 R CA 1.732 57.862 56.100 0.051 0.000 1.004 228 R CB -0.361 29.974 30.300 0.059 0.000 0.873 228 R HN 0.528 nan 8.270 nan 0.000 0.467 229 L N 0.752 122.006 121.223 0.051 0.000 2.591 229 L HA 0.091 4.399 4.340 -0.053 0.000 0.228 229 L C 0.166 177.071 176.870 0.059 0.000 1.133 229 L CA -0.223 54.671 54.840 0.091 0.000 0.880 229 L CB -0.076 42.034 42.059 0.086 0.000 1.033 229 L HN 0.071 nan 8.230 nan 0.000 0.450 230 L N 0.619 121.847 121.223 0.008 0.000 4.429 230 L HA -0.248 4.060 4.340 -0.053 0.000 0.422 230 L C 1.345 178.133 176.870 -0.136 0.000 1.149 230 L CA 1.121 55.936 54.840 -0.042 0.000 0.972 230 L CB -2.458 39.594 42.059 -0.011 0.000 2.059 230 L HN 0.561 nan 8.230 nan 0.000 0.870 231 G N -2.251 106.463 108.800 -0.142 0.000 2.168 231 G HA2 -0.339 3.589 3.960 -0.053 0.000 0.257 231 G HA3 -0.339 3.589 3.960 -0.053 0.000 0.257 231 G C 0.782 175.456 174.900 -0.375 0.000 0.997 231 G CA 0.547 45.515 45.100 -0.220 0.000 0.708 231 G HN 0.356 nan 8.290 nan 0.000 0.520 232 L N -2.007 118.969 121.223 -0.411 0.000 2.547 232 L HA 0.586 4.894 4.340 -0.053 0.000 0.218 232 L C 0.654 176.981 176.870 -0.905 0.000 1.048 232 L CA 0.624 54.997 54.840 -0.780 0.000 0.859 232 L CB -0.213 41.276 42.059 -0.949 0.000 1.128 232 L HN 0.181 nan 8.230 nan 0.000 0.483 233 F N -0.019 119.850 119.950 -0.135 0.000 2.563 233 F HA 0.458 4.954 4.527 -0.051 0.000 0.316 233 F C -1.471 174.284 175.800 -0.074 0.000 1.076 233 F CA -1.858 56.087 58.000 -0.091 0.000 0.921 233 F CB 1.039 39.998 39.000 -0.067 0.000 1.209 233 F HN -0.233 nan 8.300 nan 0.000 0.462 234 P HA 0.023 nan 4.420 nan 0.000 0.231 234 P C -0.748 176.584 177.300 0.054 0.000 1.168 234 P CA 1.038 64.170 63.100 0.053 0.000 0.779 234 P CB 0.293 32.015 31.700 0.037 0.000 0.844 235 D N -2.169 118.277 120.400 0.077 0.000 2.768 235 D HA 0.427 5.035 4.640 -0.053 0.000 0.327 235 D C -0.430 175.874 176.300 0.006 0.000 1.302 235 D CA -0.922 53.097 54.000 0.032 0.000 0.897 235 D CB -0.096 40.711 40.800 0.011 0.000 1.420 235 D HN -0.183 nan 8.370 nan 0.000 0.494 236 A N -0.265 122.539 122.820 -0.026 0.000 2.415 236 A HA 0.245 4.534 4.320 -0.053 0.000 0.248 236 A C 0.199 177.724 177.584 -0.099 0.000 1.299 236 A CA -0.404 51.593 52.037 -0.066 0.000 0.899 236 A CB -0.999 17.979 19.000 -0.037 0.000 0.997 236 A HN 0.389 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.643 118.700 -0.095 0.000 1.763 237 N HA 0.000 4.708 4.740 -0.053 0.000 0.220 237 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 237 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667