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 3if1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQLTQSPLSL PVSLGDQASI ScRSSSNGNT YLHWYLQKPG QSPKLLIYKV DATA SEQUENCE SNRFSGVPDR FSGSGSGTDF TLKISSVEAE DLGVYFcSQS THVPXTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.103 176.117 -0.024 0.000 1.063 2 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 2 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 3 Q N 6.563 126.359 119.800 -0.006 0.000 2.243 3 Q HA 0.687 5.064 4.340 0.061 0.000 0.252 3 Q C -1.235 174.778 176.000 0.023 0.000 0.909 3 Q CA -0.150 55.660 55.803 0.012 0.000 0.922 3 Q CB 2.042 30.792 28.738 0.020 0.000 1.215 3 Q HN 0.641 nan 8.270 nan 0.000 0.427 4 L N 2.192 123.432 121.223 0.029 0.000 2.277 4 L HA 0.431 4.808 4.340 0.061 0.000 0.284 4 L C -0.473 176.438 176.870 0.068 0.000 1.028 4 L CA -0.581 54.281 54.840 0.036 0.000 0.835 4 L CB 1.190 43.246 42.059 -0.005 0.000 1.215 4 L HN 0.513 nan 8.230 nan 0.000 0.425 5 T N 2.557 117.157 114.554 0.077 0.000 2.727 5 T HA 0.216 4.603 4.350 0.061 0.000 0.298 5 T C -0.167 174.600 174.700 0.110 0.000 0.942 5 T CA -0.203 61.949 62.100 0.085 0.000 0.997 5 T CB 0.964 69.875 68.868 0.072 0.000 0.917 5 T HN 0.467 nan 8.240 nan 0.000 0.487 6 Q N 2.245 122.118 119.800 0.121 0.000 2.271 6 Q HA 0.556 4.933 4.340 0.061 0.000 0.258 6 Q C -0.990 175.087 176.000 0.129 0.000 0.936 6 Q CA -0.463 55.433 55.803 0.155 0.000 0.909 6 Q CB 0.900 29.745 28.738 0.178 0.000 1.253 6 Q HN 0.599 nan 8.270 nan 0.000 0.440 7 S N 4.637 120.420 115.700 0.138 0.000 2.541 7 S HA 0.623 5.130 4.470 0.061 0.000 0.280 7 S C -2.569 172.085 174.600 0.091 0.000 1.112 7 S CA -1.002 57.256 58.200 0.097 0.000 0.925 7 S CB 1.940 65.188 63.200 0.079 0.000 1.067 7 S HN 0.577 nan 8.310 nan 0.000 0.479 8 P HA 0.422 nan 4.420 nan 0.000 0.310 8 P C 0.289 177.622 177.300 0.054 0.000 1.309 8 P CA -0.569 62.562 63.100 0.052 0.000 0.769 8 P CB 0.633 32.355 31.700 0.036 0.000 1.327 9 L N -1.106 120.142 121.223 0.042 0.000 2.095 9 L HA 0.118 4.495 4.340 0.061 0.000 0.204 9 L C 1.469 178.359 176.870 0.034 0.000 1.080 9 L CA 1.710 56.572 54.840 0.036 0.000 0.759 9 L CB -1.357 40.718 42.059 0.026 0.000 0.914 9 L HN 0.416 nan 8.230 nan 0.000 0.439 10 S N -0.659 115.060 115.700 0.033 0.000 2.521 10 S HA 0.599 5.106 4.470 0.061 0.000 0.295 10 S C -1.274 173.352 174.600 0.042 0.000 1.098 10 S CA -0.545 57.678 58.200 0.039 0.000 0.999 10 S CB 1.258 64.474 63.200 0.027 0.000 1.034 10 S HN -0.003 nan 8.310 nan 0.000 0.483 11 L N 6.098 127.354 121.223 0.055 0.000 2.454 11 L HA 0.627 5.004 4.340 0.061 0.000 0.258 11 L C -2.866 174.041 176.870 0.061 0.000 1.025 11 L CA -1.957 52.909 54.840 0.045 0.000 0.901 11 L CB 1.304 43.379 42.059 0.026 0.000 1.210 11 L HN 0.392 nan 8.230 nan 0.000 0.457 12 P HA 0.343 nan 4.420 nan 0.000 0.287 12 P C -1.111 176.225 177.300 0.061 0.000 1.294 12 P CA -0.063 63.089 63.100 0.087 0.000 0.776 12 P CB 1.589 33.347 31.700 0.096 0.000 0.889 13 V N 3.253 123.201 119.914 0.057 0.000 2.925 13 V HA 0.440 4.597 4.120 0.061 0.000 0.311 13 V C -0.438 175.670 176.094 0.022 0.000 1.104 13 V CA -0.535 61.781 62.300 0.026 0.000 0.954 13 V CB 2.502 34.326 31.823 0.002 0.000 1.022 13 V HN 0.387 nan 8.190 nan 0.000 0.427 14 S N 5.351 121.054 115.700 0.006 0.000 2.584 14 S HA 0.548 5.055 4.470 0.061 0.000 0.273 14 S C -0.165 174.425 174.600 -0.017 0.000 1.311 14 S CA -0.449 57.747 58.200 -0.006 0.000 1.034 14 S CB 0.948 64.142 63.200 -0.009 0.000 0.939 14 S HN 0.663 nan 8.310 nan 0.000 0.513 15 L N 2.406 123.616 121.223 -0.023 0.000 2.578 15 L HA 0.156 4.533 4.340 0.061 0.000 0.279 15 L C 1.595 178.446 176.870 -0.030 0.000 1.227 15 L CA 0.829 55.654 54.840 -0.026 0.000 0.900 15 L CB -0.414 41.627 42.059 -0.029 0.000 1.144 15 L HN 1.099 nan 8.230 nan 0.000 0.496 16 G N 1.794 110.571 108.800 -0.038 0.000 2.268 16 G HA2 -0.239 3.757 3.960 0.061 0.000 0.240 16 G HA3 -0.239 3.757 3.960 0.061 0.000 0.240 16 G C 0.189 175.060 174.900 -0.050 0.000 1.010 16 G CA 0.010 45.084 45.100 -0.043 0.000 0.618 16 G HN 0.602 nan 8.290 nan 0.000 0.516 17 D N 0.343 120.715 120.400 -0.046 0.000 2.414 17 D HA 0.510 5.187 4.640 0.061 0.000 0.251 17 D C 0.676 176.934 176.300 -0.070 0.000 1.252 17 D CA 0.058 54.028 54.000 -0.049 0.000 0.999 17 D CB 0.468 41.247 40.800 -0.035 0.000 1.093 17 D HN 0.512 nan 8.370 nan 0.000 0.515 18 Q N -0.278 119.479 119.800 -0.072 0.000 2.245 18 Q HA 0.606 4.983 4.340 0.061 0.000 0.256 18 Q C -1.604 174.340 176.000 -0.094 0.000 0.942 18 Q CA -0.839 54.906 55.803 -0.096 0.000 0.896 18 Q CB 1.345 30.029 28.738 -0.090 0.000 1.272 18 Q HN 0.444 nan 8.270 nan 0.000 0.442 19 A N 2.514 125.258 122.820 -0.127 0.000 2.355 19 A HA 0.693 5.049 4.320 0.061 0.000 0.324 19 A C -1.103 176.384 177.584 -0.161 0.000 1.117 19 A CA -0.580 51.381 52.037 -0.128 0.000 0.785 19 A CB 2.133 21.050 19.000 -0.139 0.000 1.254 19 A HN 0.592 nan 8.150 nan 0.000 0.453 20 S N 1.068 116.687 115.700 -0.135 0.000 2.557 20 S HA 0.728 5.235 4.470 0.061 0.000 0.291 20 S C -1.031 173.492 174.600 -0.128 0.000 1.116 20 S CA -0.440 57.675 58.200 -0.141 0.000 0.992 20 S CB 0.313 63.460 63.200 -0.089 0.000 1.028 20 S HN 0.524 nan 8.310 nan 0.000 0.484 21 I N 3.363 123.825 120.570 -0.180 0.000 2.465 21 I HA 0.429 4.635 4.170 0.061 0.000 0.291 21 I C -0.380 175.765 176.117 0.046 0.000 1.014 21 I CA -0.570 60.670 61.300 -0.100 0.000 1.093 21 I CB 2.431 40.303 38.000 -0.213 0.000 1.267 21 I HN 0.494 nan 8.210 nan 0.000 0.431 22 S N 4.343 120.154 115.700 0.185 0.000 2.501 22 S HA 0.653 5.160 4.470 0.061 0.000 0.301 22 S C -0.654 174.178 174.600 0.386 0.000 1.096 22 S CA -0.754 57.616 58.200 0.283 0.000 1.063 22 S CB 1.835 65.132 63.200 0.162 0.000 1.042 22 S HN 0.810 nan 8.310 nan 0.000 0.494 23 c N 2.643 121.504 118.600 0.435 0.000 2.609 23 c HA 0.879 5.486 4.570 0.061 0.000 0.313 23 c C -0.926 173.319 174.090 0.258 0.000 1.175 23 c CA -0.747 55.741 56.329 0.266 0.000 1.434 23 c CB 1.062 43.637 42.510 0.108 0.000 2.005 23 c HN 0.964 nan 8.230 nan 0.000 0.471 24 R N 2.252 122.861 120.500 0.181 0.000 2.621 24 R HA 0.745 5.122 4.340 0.061 0.000 0.292 24 R C -0.209 176.173 176.300 0.137 0.000 0.969 24 R CA 0.171 56.371 56.100 0.167 0.000 0.887 24 R CB 2.233 32.597 30.300 0.106 0.000 1.180 24 R HN 1.060 nan 8.270 nan 0.000 0.450 25 S N 0.631 116.427 115.700 0.160 0.000 2.525 25 S HA 0.206 4.712 4.470 0.061 0.000 0.290 25 S C 0.763 175.406 174.600 0.072 0.000 1.152 25 S CA -0.309 57.958 58.200 0.111 0.000 1.072 25 S CB 1.783 65.072 63.200 0.148 0.000 1.027 25 S HN 0.664 nan 8.310 nan 0.000 0.500 26 S N 1.311 117.035 115.700 0.040 0.000 2.481 26 S HA -0.031 4.476 4.470 0.061 0.000 0.231 26 S C 1.223 175.832 174.600 0.014 0.000 0.996 26 S CA 0.746 58.959 58.200 0.021 0.000 0.942 26 S CB -0.617 62.586 63.200 0.005 0.000 0.768 26 S HN 1.305 nan 8.310 nan 0.000 0.520 27 S N 0.587 116.319 115.700 0.053 0.000 2.483 27 S HA 0.079 4.586 4.470 0.061 0.000 0.280 27 S C 0.953 175.577 174.600 0.041 0.000 1.059 27 S CA 0.111 58.335 58.200 0.041 0.000 1.359 27 S CB -0.820 62.396 63.200 0.027 0.000 1.171 27 S HN 0.545 nan 8.310 nan 0.000 0.625 28 N N 2.063 120.798 118.700 0.058 0.000 2.398 28 N HA 0.351 5.128 4.740 0.061 0.000 0.188 28 N C 1.371 176.906 175.510 0.042 0.000 1.122 28 N CA 1.113 54.197 53.050 0.056 0.000 0.866 28 N CB -0.025 38.510 38.487 0.080 0.000 0.970 28 N HN 0.817 nan 8.380 nan 0.000 0.462 29 G N -0.693 108.126 108.800 0.033 0.000 2.259 29 G HA2 -0.251 3.746 3.960 0.061 0.000 0.217 29 G HA3 -0.251 3.746 3.960 0.061 0.000 0.217 29 G C -0.238 174.643 174.900 -0.031 0.000 1.001 29 G CA -0.199 44.905 45.100 0.007 0.000 0.627 29 G HN 0.438 nan 8.290 nan 0.000 0.501 30 N N 1.084 119.741 118.700 -0.072 0.000 2.515 30 N HA 0.532 5.309 4.740 0.061 0.000 0.279 30 N C -0.604 174.721 175.510 -0.308 0.000 1.164 30 N CA 0.540 53.429 53.050 -0.268 0.000 0.982 30 N CB 1.189 39.363 38.487 -0.523 0.000 1.170 30 N HN 0.170 nan 8.380 nan 0.000 0.474 31 T N 2.046 116.391 114.554 -0.348 0.000 2.809 31 T HA 0.271 4.658 4.350 0.061 0.000 0.296 31 T C -0.412 174.111 174.700 -0.295 0.000 1.015 31 T CA -0.350 61.632 62.100 -0.198 0.000 0.954 31 T CB -0.075 68.782 68.868 -0.019 0.000 0.950 31 T HN 0.249 nan 8.240 nan 0.000 0.450 32 Y N 3.725 124.006 120.300 -0.033 0.000 2.736 32 Y HA 0.387 4.966 4.550 0.050 0.000 0.339 32 Y C 0.178 176.019 175.900 -0.097 0.000 1.301 32 Y CA -0.975 57.120 58.100 -0.008 0.000 1.676 32 Y CB 0.226 38.680 38.460 -0.011 0.000 1.725 32 Y HN 0.323 nan 8.280 nan 0.000 0.466 33 L N 3.935 125.139 121.223 -0.031 0.000 2.333 33 L HA 0.494 4.871 4.340 0.061 0.000 0.280 33 L C -0.852 176.018 176.870 -0.001 0.000 1.004 33 L CA -0.412 54.290 54.840 -0.230 0.000 0.820 33 L CB 0.675 42.342 42.059 -0.652 0.000 1.247 33 L HN 0.533 nan 8.230 nan 0.000 0.416 34 H N 3.350 122.210 119.070 -0.350 0.000 2.573 34 H HA 0.353 4.946 4.556 0.062 0.000 0.351 34 H C -1.465 173.548 175.328 -0.526 0.000 1.163 34 H CA -0.700 55.131 56.048 -0.363 0.000 1.205 34 H CB 1.784 31.283 29.762 -0.439 0.000 1.605 34 H HN 0.599 nan 8.280 nan 0.000 0.525 35 W N 1.567 122.763 121.300 -0.173 0.000 2.702 35 W HA 0.360 5.059 4.660 0.065 0.000 0.331 35 W C -1.194 175.196 176.519 -0.215 0.000 1.049 35 W CA -0.522 56.792 57.345 -0.053 0.000 1.230 35 W CB 1.134 30.636 29.460 0.069 0.000 1.408 35 W HN 0.469 nan 8.180 nan 0.000 0.492 36 Y N 2.462 123.068 120.300 0.511 0.000 2.570 36 Y HA 0.694 5.279 4.550 0.060 0.000 0.345 36 Y C -0.662 175.412 175.900 0.290 0.000 1.014 36 Y CA -1.505 56.801 58.100 0.344 0.000 1.063 36 Y CB 1.601 40.262 38.460 0.334 0.000 1.272 36 Y HN 0.167 nan 8.280 nan 0.000 0.477 37 L N 2.173 123.534 121.223 0.231 0.000 2.381 37 L HA 0.516 4.892 4.340 0.061 0.000 0.274 37 L C -1.080 175.787 176.870 -0.005 0.000 0.988 37 L CA -0.615 54.149 54.840 -0.127 0.000 0.824 37 L CB 2.017 43.839 42.059 -0.396 0.000 1.263 37 L HN 0.744 nan 8.230 nan 0.000 0.410 38 Q N 4.610 124.416 119.800 0.009 0.000 2.425 38 Q HA 0.386 4.763 4.340 0.061 0.000 0.254 38 Q C -0.904 175.091 176.000 -0.008 0.000 1.032 38 Q CA -0.584 55.258 55.803 0.065 0.000 0.798 38 Q CB 0.851 29.720 28.738 0.219 0.000 1.210 38 Q HN 0.645 nan 8.270 nan 0.000 0.491 39 K N 3.561 123.949 120.400 -0.020 0.000 2.219 39 K HA 0.241 4.598 4.320 0.061 0.000 0.258 39 K C -2.362 174.245 176.600 0.011 0.000 1.008 39 K CA -1.642 54.637 56.287 -0.014 0.000 0.928 39 K CB 0.114 32.610 32.500 -0.007 0.000 0.983 39 K HN 0.436 nan 8.250 nan 0.000 0.484 40 P HA -0.061 nan 4.420 nan 0.000 0.262 40 P C 0.428 177.740 177.300 0.020 0.000 1.199 40 P CA 0.960 64.076 63.100 0.026 0.000 0.763 40 P CB 0.316 32.031 31.700 0.025 0.000 0.790 41 G N 2.096 110.909 108.800 0.023 0.000 2.179 41 G HA2 -0.242 3.755 3.960 0.061 0.000 0.260 41 G HA3 -0.242 3.755 3.960 0.061 0.000 0.260 41 G C 0.040 174.944 174.900 0.007 0.000 0.977 41 G CA -0.131 44.977 45.100 0.015 0.000 0.641 41 G HN 0.567 nan 8.290 nan 0.000 0.533 42 Q N -0.187 119.617 119.800 0.007 0.000 2.495 42 Q HA 0.692 5.069 4.340 0.061 0.000 0.283 42 Q C 0.397 176.394 176.000 -0.006 0.000 1.097 42 Q CA -0.289 55.514 55.803 0.001 0.000 0.836 42 Q CB 1.660 30.401 28.738 0.005 0.000 1.426 42 Q HN 0.550 nan 8.270 nan 0.000 0.459 43 S N -0.159 115.532 115.700 -0.015 0.000 2.632 43 S HA 0.491 4.998 4.470 0.061 0.000 0.267 43 S C -2.449 172.138 174.600 -0.021 0.000 1.276 43 S CA -1.234 56.944 58.200 -0.038 0.000 0.998 43 S CB 0.301 63.473 63.200 -0.048 0.000 0.953 43 S HN 0.247 nan 8.310 nan 0.000 0.547 44 P HA 0.167 nan 4.420 nan 0.000 0.266 44 P C -0.782 176.561 177.300 0.071 0.000 1.195 44 P CA -0.030 63.070 63.100 0.000 0.000 0.768 44 P CB 0.283 31.869 31.700 -0.189 0.000 0.838 45 K N 3.730 124.220 120.400 0.150 0.000 2.345 45 K HA 0.361 4.718 4.320 0.061 0.000 0.255 45 K C -0.955 175.770 176.600 0.208 0.000 0.934 45 K CA -1.016 55.354 56.287 0.138 0.000 0.801 45 K CB 1.053 33.593 32.500 0.067 0.000 1.137 45 K HN 0.229 nan 8.250 nan 0.000 0.424 46 L N 5.428 126.734 121.223 0.139 0.000 2.513 46 L HA 0.055 4.432 4.340 0.061 0.000 0.272 46 L C 0.257 177.119 176.870 -0.014 0.000 1.187 46 L CA 0.540 55.354 54.840 -0.043 0.000 0.895 46 L CB 0.336 42.207 42.059 -0.313 0.000 1.147 46 L HN 0.891 nan 8.230 nan 0.000 0.483 47 L N 5.198 126.412 121.223 -0.016 0.000 2.349 47 L HA 0.339 4.716 4.340 0.061 0.000 0.200 47 L C 0.208 177.154 176.870 0.127 0.000 1.064 47 L CA 0.212 55.071 54.840 0.032 0.000 0.821 47 L CB 0.105 42.148 42.059 -0.026 0.000 1.027 47 L HN 0.476 nan 8.230 nan 0.000 0.476 48 I N -0.910 119.731 120.570 0.118 0.000 2.656 48 I HA 0.255 4.462 4.170 0.061 0.000 0.292 48 I C -1.289 174.880 176.117 0.086 0.000 1.144 48 I CA -0.791 60.608 61.300 0.165 0.000 1.038 48 I CB 2.455 40.584 38.000 0.214 0.000 1.244 48 I HN -0.032 nan 8.210 nan 0.000 0.420 49 Y N 2.114 122.344 120.300 -0.117 0.000 2.602 49 Y HA 0.583 5.169 4.550 0.060 0.000 0.342 49 Y C 0.105 175.952 175.900 -0.087 0.000 1.029 49 Y CA -1.564 56.375 58.100 -0.268 0.000 1.080 49 Y CB 1.103 39.304 38.460 -0.432 0.000 1.284 49 Y HN 0.471 nan 8.280 nan 0.000 0.485 50 K N 1.749 122.110 120.400 -0.065 0.000 3.071 50 K HA -0.251 4.105 4.320 0.061 0.000 0.262 50 K C 0.120 176.634 176.600 -0.145 0.000 0.977 50 K CA 0.917 57.114 56.287 -0.150 0.000 0.721 50 K CB -1.315 31.047 32.500 -0.229 0.000 1.293 50 K HN 0.853 nan 8.250 nan 0.000 0.475 51 V N -3.667 116.208 119.914 -0.066 0.000 0.434 51 V HA -0.440 3.717 4.120 0.061 0.000 0.092 51 V C 1.013 177.164 176.094 0.095 0.000 2.581 51 V CA 2.557 64.877 62.300 0.033 0.000 3.733 51 V CB -1.373 30.496 31.823 0.076 0.000 1.002 51 V HN 0.797 nan 8.190 nan 0.000 1.053 52 S N -1.701 113.990 115.700 -0.014 0.000 2.817 52 S HA 0.269 4.776 4.470 0.061 0.000 0.262 52 S C 0.008 174.557 174.600 -0.086 0.000 1.051 52 S CA 0.030 58.227 58.200 -0.006 0.000 1.185 52 S CB 0.162 63.367 63.200 0.008 0.000 1.152 52 S HN 0.637 nan 8.310 nan 0.000 0.653 53 N N 2.813 121.363 118.700 -0.249 0.000 2.406 53 N HA 0.267 5.044 4.740 0.061 0.000 0.251 53 N C -0.529 174.879 175.510 -0.170 0.000 1.069 53 N CA -0.165 52.668 53.050 -0.361 0.000 0.947 53 N CB 0.994 38.954 38.487 -0.878 0.000 1.111 53 N HN 0.345 nan 8.380 nan 0.000 0.497 54 R N 1.322 121.833 120.500 0.018 0.000 2.570 54 R HA 0.074 4.451 4.340 0.061 0.000 0.277 54 R C 0.120 176.601 176.300 0.300 0.000 1.039 54 R CA -0.033 56.156 56.100 0.149 0.000 1.065 54 R CB 0.382 30.749 30.300 0.112 0.000 0.964 54 R HN 0.393 nan 8.270 nan 0.000 0.428 55 F N 1.298 121.362 119.950 0.190 0.000 2.380 55 F HA 0.101 4.665 4.527 0.061 0.000 0.325 55 F C 0.682 176.534 175.800 0.086 0.000 1.136 55 F CA -0.077 58.020 58.000 0.162 0.000 1.171 55 F CB 1.166 40.201 39.000 0.059 0.000 1.230 55 F HN 0.355 nan 8.300 nan 0.000 0.554 56 S N 2.099 117.263 115.700 -0.894 0.000 2.563 56 S HA 0.356 4.863 4.470 0.061 0.000 0.294 56 S C 0.906 175.348 174.600 -0.263 0.000 1.279 56 S CA 0.971 58.835 58.200 -0.561 0.000 1.069 56 S CB -0.440 62.334 63.200 -0.709 0.000 0.828 56 S HN 1.499 nan 8.310 nan 0.000 0.497 57 G N 2.842 111.582 108.800 -0.100 0.000 2.195 57 G HA2 -0.222 3.775 3.960 0.061 0.000 0.246 57 G HA3 -0.222 3.775 3.960 0.061 0.000 0.246 57 G C 0.047 174.975 174.900 0.047 0.000 0.984 57 G CA 0.040 45.133 45.100 -0.011 0.000 0.633 57 G HN 0.955 nan 8.290 nan 0.000 0.525 58 V N 3.839 123.794 119.914 0.067 0.000 2.406 58 V HA 0.462 4.619 4.120 0.061 0.000 0.272 58 V C -1.108 175.078 176.094 0.153 0.000 1.043 58 V CA -1.306 61.059 62.300 0.108 0.000 0.915 58 V CB 1.294 33.182 31.823 0.108 0.000 0.988 58 V HN 0.271 nan 8.190 nan 0.000 0.466 59 P HA 0.115 nan 4.420 nan 0.000 0.269 59 P C -0.141 177.291 177.300 0.219 0.000 1.209 59 P CA -0.220 63.003 63.100 0.204 0.000 0.776 59 P CB 0.636 32.472 31.700 0.225 0.000 0.876 60 D N 1.432 121.898 120.400 0.110 0.000 2.332 60 D HA -0.046 4.631 4.640 0.061 0.000 0.244 60 D C 1.252 177.564 176.300 0.020 0.000 1.136 60 D CA 0.260 54.306 54.000 0.077 0.000 0.884 60 D CB -0.361 40.462 40.800 0.039 0.000 0.906 60 D HN 0.271 nan 8.370 nan 0.000 0.520 61 R N -0.668 119.820 120.500 -0.021 0.000 2.115 61 R HA 0.083 4.460 4.340 0.061 0.000 0.226 61 R C 0.048 176.167 176.300 -0.301 0.000 1.100 61 R CA 0.484 56.463 56.100 -0.203 0.000 0.980 61 R CB -0.071 30.029 30.300 -0.334 0.000 0.875 61 R HN 0.173 nan 8.270 nan 0.000 0.445 62 F N 0.811 120.750 119.950 -0.018 0.000 2.424 62 F HA 0.178 4.742 4.527 0.061 0.000 0.356 62 F C 0.398 176.168 175.800 -0.051 0.000 1.110 62 F CA -0.453 57.522 58.000 -0.042 0.000 1.161 62 F CB 1.380 40.388 39.000 0.013 0.000 1.115 62 F HN -0.134 nan 8.300 nan 0.000 0.507 63 S N 1.680 117.408 115.700 0.046 0.000 2.548 63 S HA 0.856 5.362 4.470 0.061 0.000 0.276 63 S C -0.567 174.006 174.600 -0.045 0.000 1.129 63 S CA -0.873 57.333 58.200 0.010 0.000 0.931 63 S CB 1.596 64.789 63.200 -0.013 0.000 1.068 63 S HN 0.868 nan 8.310 nan 0.000 0.480 64 G N 1.086 109.891 108.800 0.009 0.000 2.400 64 G HA2 0.702 4.699 3.960 0.061 0.000 0.333 64 G HA3 0.702 4.699 3.960 0.061 0.000 0.333 64 G C -0.413 174.552 174.900 0.109 0.000 1.143 64 G CA -0.507 44.628 45.100 0.060 0.000 0.914 64 G HN 1.449 nan 8.290 nan 0.000 0.480 65 S N -0.443 115.357 115.700 0.167 0.000 2.705 65 S HA 0.964 5.470 4.470 0.061 0.000 0.280 65 S C 0.018 174.769 174.600 0.250 0.000 1.174 65 S CA -0.105 58.189 58.200 0.156 0.000 0.823 65 S CB 1.602 64.844 63.200 0.069 0.000 1.162 65 S HN 2.540 nan 8.310 nan 0.000 0.487 66 G N -0.148 108.736 108.800 0.140 0.000 2.479 66 G HA2 0.450 4.447 3.960 0.061 0.000 0.686 66 G HA3 0.450 4.447 3.960 0.061 0.000 0.686 66 G C -0.562 174.317 174.900 -0.034 0.000 1.295 66 G CA 0.045 45.141 45.100 -0.006 0.000 0.922 66 G HN 2.332 nan 8.290 nan 0.000 0.582 67 S N -1.508 113.941 115.700 -0.419 0.000 2.611 67 S HA 0.927 5.434 4.470 0.061 0.000 0.268 67 S C 1.257 175.619 174.600 -0.397 0.000 1.156 67 S CA 0.664 58.749 58.200 -0.190 0.000 0.817 67 S CB 1.242 64.415 63.200 -0.046 0.000 1.122 67 S HN 3.030 nan 8.310 nan 0.000 0.466 68 G N 1.625 110.407 108.800 -0.030 0.000 3.099 68 G HA2 -0.390 3.606 3.960 0.061 0.000 0.331 68 G HA3 -0.390 3.606 3.960 0.061 0.000 0.331 68 G C 0.904 175.839 174.900 0.058 0.000 1.216 68 G CA 2.008 47.115 45.100 0.012 0.000 0.977 68 G HN 2.306 nan 8.290 nan 0.000 0.600 69 T N -2.527 111.947 114.554 -0.133 0.000 3.043 69 T HA 0.426 4.813 4.350 0.061 0.000 0.272 69 T C 0.057 174.671 174.700 -0.145 0.000 0.990 69 T CA 1.113 63.222 62.100 0.015 0.000 0.897 69 T CB 0.728 69.615 68.868 0.031 0.000 1.111 69 T HN 0.700 nan 8.240 nan 0.000 0.529 70 D N 0.299 120.316 120.400 -0.637 0.000 2.549 70 D HA 0.480 5.157 4.640 0.061 0.000 0.251 70 D C -1.548 174.299 176.300 -0.755 0.000 1.153 70 D CA -0.414 53.316 54.000 -0.449 0.000 0.861 70 D CB 1.269 41.927 40.800 -0.236 0.000 1.207 70 D HN 0.165 nan 8.370 nan 0.000 0.543 71 F N 0.729 120.761 119.950 0.136 0.000 2.599 71 F HA 0.455 5.013 4.527 0.051 0.000 0.311 71 F C 0.197 176.186 175.800 0.314 0.000 1.076 71 F CA -0.618 57.513 58.000 0.218 0.000 0.937 71 F CB 2.610 41.752 39.000 0.237 0.000 1.282 71 F HN -0.019 nan 8.300 nan 0.000 0.460 72 T N 2.773 117.611 114.554 0.474 0.000 2.971 72 T HA 0.511 4.898 4.350 0.061 0.000 0.304 72 T C -1.751 172.911 174.700 -0.063 0.000 1.038 72 T CA -0.473 61.755 62.100 0.213 0.000 1.007 72 T CB 1.879 70.790 68.868 0.071 0.000 1.055 72 T HN 0.448 nan 8.240 nan 0.000 0.451 73 L N 3.245 124.132 121.223 -0.560 0.000 2.296 73 L HA 0.620 4.996 4.340 0.061 0.000 0.286 73 L C -0.596 175.993 176.870 -0.468 0.000 1.023 73 L CA -0.173 54.141 54.840 -0.877 0.000 0.812 73 L CB 0.651 41.629 42.059 -1.801 0.000 1.223 73 L HN 0.463 nan 8.230 nan 0.000 0.421 74 K N 6.323 126.540 120.400 -0.304 0.000 2.221 74 K HA 0.606 4.963 4.320 0.061 0.000 0.258 74 K C -1.283 175.176 176.600 -0.236 0.000 0.944 74 K CA -0.596 55.556 56.287 -0.225 0.000 0.823 74 K CB 2.067 34.477 32.500 -0.150 0.000 1.113 74 K HN 0.570 nan 8.250 nan 0.000 0.431 75 I N 2.360 122.766 120.570 -0.273 0.000 2.439 75 I HA 0.119 4.326 4.170 0.061 0.000 0.283 75 I C -0.018 175.925 176.117 -0.290 0.000 1.023 75 I CA -0.594 60.475 61.300 -0.384 0.000 1.100 75 I CB 1.876 39.618 38.000 -0.430 0.000 1.238 75 I HN 0.558 nan 8.210 nan 0.000 0.445 76 S N 2.723 118.256 115.700 -0.278 0.000 2.646 76 S HA 0.421 4.928 4.470 0.061 0.000 0.276 76 S C 0.401 174.888 174.600 -0.188 0.000 1.222 76 S CA -0.717 57.370 58.200 -0.188 0.000 1.014 76 S CB 1.500 64.615 63.200 -0.142 0.000 0.991 76 S HN 0.618 nan 8.310 nan 0.000 0.533 77 S N 0.160 115.784 115.700 -0.127 0.000 3.292 77 S HA -0.109 4.398 4.470 0.061 0.000 0.360 77 S C 0.176 174.706 174.600 -0.117 0.000 0.930 77 S CA 0.118 58.257 58.200 -0.102 0.000 1.317 77 S CB -1.636 61.514 63.200 -0.085 0.000 0.920 77 S HN 0.740 nan 8.310 nan 0.000 0.540 78 V N 2.650 122.498 119.914 -0.109 0.000 2.557 78 V HA -0.015 4.142 4.120 0.061 0.000 0.301 78 V C 1.043 177.112 176.094 -0.041 0.000 1.026 78 V CA 0.675 62.923 62.300 -0.087 0.000 1.137 78 V CB 0.344 32.134 31.823 -0.055 0.000 0.917 78 V HN 0.572 nan 8.190 nan 0.000 0.484 79 E N 3.416 123.606 120.200 -0.016 0.000 2.250 79 E HA 0.525 4.912 4.350 0.061 0.000 0.269 79 E C 0.997 177.619 176.600 0.037 0.000 1.018 79 E CA -0.215 56.192 56.400 0.011 0.000 0.873 79 E CB 1.450 31.165 29.700 0.025 0.000 1.134 79 E HN 0.648 nan 8.360 nan 0.000 0.403 80 A N 2.023 124.857 122.820 0.022 0.000 2.019 80 A HA -0.225 4.131 4.320 0.061 0.000 0.219 80 A C 1.835 179.445 177.584 0.043 0.000 1.164 80 A CA 1.710 53.760 52.037 0.022 0.000 0.644 80 A CB -0.660 18.338 19.000 -0.005 0.000 0.805 80 A HN 0.772 nan 8.150 nan 0.000 0.449 81 E N -0.480 119.753 120.200 0.056 0.000 2.478 81 E HA -0.154 4.232 4.350 0.061 0.000 0.198 81 E C 0.154 176.825 176.600 0.118 0.000 1.046 81 E CA 0.967 57.409 56.400 0.071 0.000 0.870 81 E CB -0.249 29.493 29.700 0.070 0.000 0.818 81 E HN 0.455 nan 8.360 nan 0.000 0.527 82 D N 1.435 121.931 120.400 0.160 0.000 2.323 82 D HA 0.040 4.717 4.640 0.061 0.000 0.209 82 D C 0.905 177.354 176.300 0.248 0.000 0.973 82 D CA 0.149 54.317 54.000 0.280 0.000 0.874 82 D CB -0.113 40.871 40.800 0.307 0.000 0.930 82 D HN 0.292 nan 8.370 nan 0.000 0.521 83 L N -0.692 120.621 121.223 0.150 0.000 2.483 83 L HA 0.501 4.878 4.340 0.061 0.000 0.276 83 L C 0.729 177.640 176.870 0.068 0.000 1.213 83 L CA 0.348 55.265 54.840 0.129 0.000 0.843 83 L CB 0.347 42.453 42.059 0.078 0.000 1.107 83 L HN 0.092 nan 8.230 nan 0.000 0.487 84 G N 1.197 110.035 108.800 0.063 0.000 2.320 84 G HA2 0.300 4.297 3.960 0.061 0.000 0.274 84 G HA3 0.300 4.297 3.960 0.061 0.000 0.274 84 G C -1.576 173.299 174.900 -0.042 0.000 1.324 84 G CA -0.454 44.635 45.100 -0.018 0.000 0.957 84 G HN 0.826 nan 8.290 nan 0.000 0.481 85 V N 0.808 120.649 119.914 -0.122 0.000 2.384 85 V HA 0.594 4.751 4.120 0.061 0.000 0.287 85 V C -0.841 175.046 176.094 -0.344 0.000 1.020 85 V CA -0.634 61.552 62.300 -0.191 0.000 0.850 85 V CB 0.947 32.645 31.823 -0.209 0.000 0.987 85 V HN 0.575 nan 8.190 nan 0.000 0.436 86 Y N 4.285 124.471 120.300 -0.190 0.000 2.323 86 Y HA 0.674 5.261 4.550 0.060 0.000 0.331 86 Y C -0.227 175.585 175.900 -0.147 0.000 1.092 86 Y CA -0.386 57.718 58.100 0.007 0.000 1.150 86 Y CB 1.340 39.890 38.460 0.150 0.000 1.200 86 Y HN 0.511 nan 8.280 nan 0.000 0.472 87 F N 1.778 122.053 119.950 0.540 0.000 2.551 87 F HA 0.579 5.142 4.527 0.060 0.000 0.316 87 F C -0.133 175.932 175.800 0.443 0.000 1.089 87 F CA -1.168 57.103 58.000 0.452 0.000 0.915 87 F CB 1.250 40.466 39.000 0.360 0.000 1.186 87 F HN 0.551 nan 8.300 nan 0.000 0.456 88 c N 0.626 119.359 118.600 0.222 0.000 2.349 88 c HA 0.966 5.573 4.570 0.061 0.000 0.361 88 c C -0.092 173.957 174.090 -0.068 0.000 1.189 88 c CA -0.669 55.438 56.329 -0.370 0.000 2.155 88 c CB 0.928 42.752 42.510 -1.143 0.000 2.336 88 c HN 1.001 nan 8.230 nan 0.000 0.540 89 S N 0.928 116.473 115.700 -0.258 0.000 2.570 89 S HA 0.757 5.264 4.470 0.061 0.000 0.270 89 S C -1.538 172.771 174.600 -0.484 0.000 1.149 89 S CA -0.551 57.376 58.200 -0.456 0.000 0.837 89 S CB 1.661 64.328 63.200 -0.888 0.000 1.124 89 S HN 1.352 nan 8.310 nan 0.000 0.465 90 Q N 0.111 119.632 119.800 -0.466 0.000 2.375 90 Q HA 0.791 5.168 4.340 0.061 0.000 0.271 90 Q C -0.550 175.246 176.000 -0.339 0.000 1.074 90 Q CA -0.550 55.039 55.803 -0.356 0.000 0.808 90 Q CB 1.859 30.465 28.738 -0.221 0.000 1.327 90 Q HN 0.859 nan 8.270 nan 0.000 0.441 91 S N -0.111 115.429 115.700 -0.267 0.000 2.902 91 S HA 0.186 4.692 4.470 0.061 0.000 0.250 91 S C 0.248 174.722 174.600 -0.209 0.000 1.046 91 S CA -0.154 57.901 58.200 -0.243 0.000 1.069 91 S CB 0.194 63.218 63.200 -0.294 0.000 0.967 91 S HN 0.605 nan 8.310 nan 0.000 0.530 92 T N 1.931 116.443 114.554 -0.070 0.000 2.770 92 T HA 0.066 4.453 4.350 0.061 0.000 0.263 92 T C 0.710 175.315 174.700 -0.159 0.000 1.039 92 T CA 1.129 63.211 62.100 -0.030 0.000 1.142 92 T CB -0.161 68.790 68.868 0.139 0.000 0.868 92 T HN 0.561 nan 8.240 nan 0.000 0.435 93 H N -0.314 118.714 119.070 -0.070 0.000 2.994 93 H HA 0.411 4.979 4.556 0.020 0.000 0.276 93 H C 0.051 175.322 175.328 -0.094 0.000 1.575 93 H CA -0.819 55.188 56.048 -0.069 0.000 1.583 93 H CB 0.439 30.176 29.762 -0.042 0.000 1.735 93 H HN -0.111 nan 8.280 nan 0.000 0.901 94 V N 3.740 123.711 119.914 0.095 0.000 2.583 94 V HA -0.088 4.069 4.120 0.061 0.000 0.302 94 V C -1.811 174.263 176.094 -0.033 0.000 1.033 94 V CA -0.520 61.785 62.300 0.008 0.000 1.194 94 V CB -0.438 31.396 31.823 0.018 0.000 0.879 94 V HN 0.549 nan 8.190 nan 0.000 0.482 98 F N 0.366 120.283 119.950 -0.056 0.000 2.561 98 F HA 0.750 5.317 4.527 0.067 0.000 0.321 98 F C 1.228 177.047 175.800 0.032 0.000 1.065 98 F CA -0.259 57.722 58.000 -0.032 0.000 0.934 98 F CB 2.069 41.014 39.000 -0.091 0.000 1.215 98 F HN 1.100 nan 8.300 nan 0.000 0.471 99 G N 0.144 109.106 108.800 0.270 0.000 2.634 99 G HA2 0.376 4.373 3.960 0.061 0.000 0.255 99 G HA3 0.376 4.373 3.960 0.061 0.000 0.255 99 G C 0.890 175.998 174.900 0.348 0.000 1.205 99 G CA -0.217 45.027 45.100 0.241 0.000 0.884 99 G HN 0.951 nan 8.290 nan 0.000 0.549 100 G N -1.186 107.762 108.800 0.247 0.000 2.920 100 G HA2 0.498 4.494 3.960 0.061 0.000 0.208 100 G HA3 0.498 4.494 3.960 0.061 0.000 0.208 100 G C 0.963 175.993 174.900 0.218 0.000 1.159 100 G CA 0.869 46.112 45.100 0.238 0.000 0.784 100 G HN 1.917 nan 8.290 nan 0.000 0.535 101 G N -1.473 107.408 108.800 0.135 0.000 2.705 101 G HA2 0.120 4.117 3.960 0.061 0.000 0.686 101 G HA3 0.120 4.117 3.960 0.061 0.000 0.686 101 G C -0.564 174.274 174.900 -0.104 0.000 1.285 101 G CA -0.369 44.555 45.100 -0.293 0.000 0.800 101 G HN 0.640 nan 8.290 nan 0.000 0.611 102 T N 1.717 116.212 114.554 -0.097 0.000 2.881 102 T HA 0.505 4.892 4.350 0.061 0.000 0.291 102 T C 0.109 174.846 174.700 0.061 0.000 0.990 102 T CA -0.641 61.480 62.100 0.035 0.000 0.976 102 T CB 1.675 70.609 68.868 0.111 0.000 0.970 102 T HN 0.702 nan 8.240 nan 0.000 0.438 103 K N 4.066 124.498 120.400 0.053 0.000 2.285 103 K HA 0.393 4.750 4.320 0.061 0.000 0.286 103 K C -0.453 176.228 176.600 0.135 0.000 1.072 103 K CA -0.575 55.762 56.287 0.084 0.000 0.913 103 K CB 0.536 33.072 32.500 0.060 0.000 1.067 103 K HN 0.552 nan 8.250 nan 0.000 0.479 104 L N 4.596 125.945 121.223 0.210 0.000 2.313 104 L HA 0.210 4.587 4.340 0.061 0.000 0.282 104 L C -0.377 176.592 176.870 0.164 0.000 1.092 104 L CA -0.003 54.958 54.840 0.203 0.000 0.831 104 L CB 0.615 42.875 42.059 0.335 0.000 1.159 104 L HN 0.725 nan 8.230 nan 0.000 0.442 105 E N 5.769 126.056 120.200 0.146 0.000 2.171 105 E HA 0.299 4.686 4.350 0.061 0.000 0.271 105 E C -1.017 175.673 176.600 0.150 0.000 0.916 105 E CA -0.959 55.544 56.400 0.171 0.000 0.774 105 E CB 1.410 31.239 29.700 0.215 0.000 1.128 105 E HN 0.478 nan 8.360 nan 0.000 0.403 106 I N 4.387 125.034 120.570 0.129 0.000 2.396 106 I HA 0.140 4.347 4.170 0.061 0.000 0.289 106 I C 0.616 176.781 176.117 0.079 0.000 1.056 106 I CA -0.183 61.161 61.300 0.073 0.000 1.365 106 I CB 0.511 38.520 38.000 0.016 0.000 1.407 106 I HN 0.494 nan 8.210 nan 0.000 0.509 107 K N 6.895 127.328 120.400 0.056 0.000 2.355 107 K HA 0.334 4.690 4.320 0.061 0.000 0.270 107 K C 0.104 176.586 176.600 -0.197 0.000 1.003 107 K CA -0.206 56.091 56.287 0.016 0.000 0.957 107 K CB 0.824 33.352 32.500 0.047 0.000 0.939 107 K HN 0.635 nan 8.250 nan 0.000 0.482 108 R N -0.111 120.099 120.500 -0.483 0.000 2.747 108 R HA 0.423 4.800 4.340 0.061 0.000 0.272 108 R C 0.219 176.276 176.300 -0.406 0.000 1.032 108 R CA -0.293 55.527 56.100 -0.466 0.000 0.896 108 R CB 0.159 30.145 30.300 -0.523 0.000 1.253 108 R HN 0.405 nan 8.270 nan 0.000 0.461 109 A N 0.074 122.773 122.820 -0.201 0.000 1.881 109 A HA -0.061 4.296 4.320 0.061 0.000 0.219 109 A C -0.256 177.359 177.584 0.052 0.000 1.215 109 A CA 2.186 54.191 52.037 -0.053 0.000 0.648 109 A CB -1.042 17.947 19.000 -0.020 0.000 0.832 109 A HN 0.757 nan 8.150 nan 0.000 0.455 110 D N -4.005 116.464 120.400 0.115 0.000 6.691 110 D HA 0.362 5.039 4.640 0.061 0.000 0.203 110 D C -0.873 175.585 176.300 0.262 0.000 1.814 110 D CA 1.118 55.315 54.000 0.329 0.000 1.970 110 D CB -0.946 40.011 40.800 0.261 0.000 3.149 110 D HN 0.910 nan 8.370 nan 0.000 0.575 111 A N 1.127 124.155 122.820 0.346 0.000 2.422 111 A HA 0.926 5.283 4.320 0.061 0.000 0.302 111 A C -0.257 177.469 177.584 0.237 0.000 1.041 111 A CA -0.019 52.163 52.037 0.241 0.000 0.708 111 A CB 1.651 20.764 19.000 0.189 0.000 1.257 111 A HN 0.852 nan 8.150 nan 0.000 0.414 112 A N 3.404 126.322 122.820 0.164 0.000 2.388 112 A HA 0.708 5.065 4.320 0.061 0.000 0.257 112 A C -2.233 175.392 177.584 0.069 0.000 1.095 112 A CA -1.329 50.767 52.037 0.099 0.000 0.791 112 A CB -0.331 18.727 19.000 0.096 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.167 nan 4.420 nan 0.000 0.271 113 P C -0.470 176.871 177.300 0.068 0.000 1.218 113 P CA 0.095 63.242 63.100 0.078 0.000 0.780 113 P CB 0.559 32.186 31.700 -0.121 0.000 0.901 114 T N 1.936 116.556 114.554 0.109 0.000 2.733 114 T HA 0.292 4.678 4.350 0.061 0.000 0.294 114 T C 0.179 174.937 174.700 0.097 0.000 0.956 114 T CA -0.310 61.841 62.100 0.085 0.000 0.987 114 T CB 0.253 69.174 68.868 0.087 0.000 0.920 114 T HN 0.084 nan 8.240 nan 0.000 0.470 115 V N 3.701 123.651 119.914 0.059 0.000 2.427 115 V HA 0.563 4.720 4.120 0.061 0.000 0.286 115 V C 0.107 176.240 176.094 0.065 0.000 1.034 115 V CA -0.666 61.666 62.300 0.052 0.000 0.893 115 V CB 1.630 33.441 31.823 -0.020 0.000 0.982 115 V HN 0.934 nan 8.190 nan 0.000 0.452 116 S N 5.163 120.941 115.700 0.129 0.000 2.594 116 S HA 0.660 5.167 4.470 0.061 0.000 0.296 116 S C -0.611 174.004 174.600 0.024 0.000 1.124 116 S CA -0.387 57.862 58.200 0.082 0.000 1.011 116 S CB 1.822 65.214 63.200 0.319 0.000 1.016 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.843 123.298 120.570 -0.191 0.000 2.493 117 I HA 0.667 4.874 4.170 0.061 0.000 0.298 117 I C -1.826 174.080 176.117 -0.351 0.000 0.998 117 I CA -1.125 60.145 61.300 -0.050 0.000 1.137 117 I CB 0.922 38.996 38.000 0.124 0.000 1.310 117 I HN 0.583 nan 8.210 nan 0.000 0.445 118 F N 6.834 126.840 119.950 0.092 0.000 2.536 118 F HA 0.497 5.061 4.527 0.061 0.000 0.322 118 F C -2.289 173.430 175.800 -0.135 0.000 1.144 118 F CA -2.023 55.949 58.000 -0.045 0.000 0.924 118 F CB 1.428 40.396 39.000 -0.053 0.000 1.181 118 F HN 0.271 nan 8.300 nan 0.000 0.438 119 P HA 0.157 nan 4.420 nan 0.000 0.271 119 P C -2.569 174.580 177.300 -0.251 0.000 1.233 119 P CA -1.106 61.662 63.100 -0.554 0.000 0.789 119 P CB -0.011 31.191 31.700 -0.830 0.000 0.951 120 P HA 0.013 nan 4.420 nan 0.000 0.265 120 P C -0.093 177.087 177.300 -0.201 0.000 1.193 120 P CA 0.286 63.194 63.100 -0.321 0.000 0.765 120 P CB 0.080 31.433 31.700 -0.577 0.000 0.823 121 S N 1.187 116.804 115.700 -0.139 0.000 2.592 121 S HA 0.128 4.635 4.470 0.061 0.000 0.271 121 S C 1.306 175.861 174.600 -0.075 0.000 1.326 121 S CA -0.281 57.867 58.200 -0.087 0.000 1.024 121 S CB 0.532 63.694 63.200 -0.065 0.000 0.921 121 S HN 0.319 nan 8.310 nan 0.000 0.527 122 S N 1.292 116.964 115.700 -0.047 0.000 2.380 122 S HA -0.202 4.305 4.470 0.061 0.000 0.229 122 S C 1.758 176.339 174.600 -0.032 0.000 1.043 122 S CA 1.860 60.042 58.200 -0.030 0.000 1.038 122 S CB -0.668 62.522 63.200 -0.017 0.000 0.872 122 S HN 0.904 nan 8.310 nan 0.000 0.456 123 E N 1.084 121.263 120.200 -0.035 0.000 2.058 123 E HA -0.200 4.187 4.350 0.061 0.000 0.194 123 E C 2.220 178.796 176.600 -0.040 0.000 0.997 123 E CA 1.395 57.776 56.400 -0.032 0.000 0.801 123 E CB -0.175 29.506 29.700 -0.032 0.000 0.746 123 E HN 0.583 nan 8.360 nan 0.000 0.450 124 Q N -0.210 119.555 119.800 -0.058 0.000 2.046 124 Q HA -0.134 4.242 4.340 0.061 0.000 0.200 124 Q C 2.259 178.220 176.000 -0.064 0.000 0.975 124 Q CA 1.220 56.982 55.803 -0.069 0.000 0.836 124 Q CB -0.073 28.605 28.738 -0.099 0.000 0.896 124 Q HN 0.334 nan 8.270 nan 0.000 0.428 125 L N 0.497 121.678 121.223 -0.069 0.000 2.012 125 L HA -0.192 4.185 4.340 0.061 0.000 0.210 125 L C 2.600 179.461 176.870 -0.014 0.000 1.073 125 L CA 1.808 56.623 54.840 -0.041 0.000 0.748 125 L CB -0.946 41.100 42.059 -0.022 0.000 0.891 125 L HN 0.439 nan 8.230 nan 0.000 0.431 126 T N -3.980 110.565 114.554 -0.014 0.000 3.155 126 T HA -0.077 4.310 4.350 0.061 0.000 0.264 126 T C 1.511 176.205 174.700 -0.009 0.000 1.160 126 T CA 0.923 63.019 62.100 -0.006 0.000 1.075 126 T CB -0.290 68.574 68.868 -0.007 0.000 0.921 126 T HN 0.443 nan 8.240 nan 0.000 0.533 127 S N -0.579 115.112 115.700 -0.016 0.000 2.559 127 S HA 0.537 5.044 4.470 0.061 0.000 0.226 127 S C 1.650 176.242 174.600 -0.013 0.000 1.000 127 S CA 0.203 58.394 58.200 -0.015 0.000 0.948 127 S CB -0.052 63.135 63.200 -0.022 0.000 0.870 127 S HN 1.118 nan 8.310 nan 0.000 0.497 128 G N -0.051 108.743 108.800 -0.010 0.000 2.141 128 G HA2 -0.009 3.988 3.960 0.061 0.000 0.231 128 G HA3 -0.009 3.988 3.960 0.061 0.000 0.231 128 G C 0.302 175.195 174.900 -0.011 0.000 0.984 128 G CA -0.282 44.817 45.100 -0.002 0.000 0.660 128 G HN 1.167 nan 8.290 nan 0.000 0.525 129 G N -0.925 107.855 108.800 -0.033 0.000 2.473 129 G HA2 0.917 4.914 3.960 0.061 0.000 0.321 129 G HA3 0.917 4.914 3.960 0.061 0.000 0.321 129 G C -0.454 174.384 174.900 -0.103 0.000 1.200 129 G CA -0.065 45.002 45.100 -0.055 0.000 0.963 129 G HN 1.646 nan 8.290 nan 0.000 0.483 130 A N 0.492 123.231 122.820 -0.135 0.000 2.414 130 A HA 0.763 5.120 4.320 0.061 0.000 0.286 130 A C -0.474 176.953 177.584 -0.261 0.000 1.073 130 A CA -0.474 51.404 52.037 -0.264 0.000 0.727 130 A CB 1.515 20.342 19.000 -0.287 0.000 1.215 130 A HN 0.782 nan 8.150 nan 0.000 0.430 131 S N 0.846 116.371 115.700 -0.292 0.000 2.532 131 S HA 0.625 5.132 4.470 0.061 0.000 0.299 131 S C -0.503 173.933 174.600 -0.273 0.000 1.105 131 S CA -0.478 57.567 58.200 -0.258 0.000 1.018 131 S CB 1.659 64.746 63.200 -0.188 0.000 1.021 131 S HN 0.717 nan 8.310 nan 0.000 0.483 132 V N 3.526 123.264 119.914 -0.293 0.000 2.435 132 V HA 0.596 4.753 4.120 0.061 0.000 0.290 132 V C -0.277 175.760 176.094 -0.094 0.000 1.030 132 V CA -0.639 61.568 62.300 -0.155 0.000 0.881 132 V CB 1.495 33.236 31.823 -0.136 0.000 0.983 132 V HN 0.652 nan 8.190 nan 0.000 0.445 133 V N 3.325 123.314 119.914 0.125 0.000 2.628 133 V HA 0.553 4.710 4.120 0.061 0.000 0.306 133 V C -0.413 175.810 176.094 0.215 0.000 1.045 133 V CA -0.493 61.847 62.300 0.066 0.000 0.905 133 V CB 1.957 33.648 31.823 -0.220 0.000 0.997 133 V HN 1.022 nan 8.190 nan 0.000 0.436 134 c N 5.311 123.957 118.600 0.076 0.000 2.446 134 c HA 0.683 5.290 4.570 0.061 0.000 0.329 134 c C -0.812 173.196 174.090 -0.138 0.000 1.166 134 c CA -0.750 55.584 56.329 0.007 0.000 1.341 134 c CB -0.128 42.341 42.510 -0.069 0.000 1.970 134 c HN 0.765 nan 8.230 nan 0.000 0.452 135 F N 5.718 125.789 119.950 0.201 0.000 2.415 135 F HA 0.623 5.187 4.527 0.061 0.000 0.348 135 F C -0.042 175.812 175.800 0.089 0.000 1.119 135 F CA -0.766 57.314 58.000 0.134 0.000 1.069 135 F CB 1.272 40.376 39.000 0.172 0.000 1.124 135 F HN 0.241 nan 8.300 nan 0.000 0.472 136 L N 4.354 125.741 121.223 0.274 0.000 2.301 136 L HA 0.343 4.720 4.340 0.061 0.000 0.278 136 L C -0.683 176.419 176.870 0.387 0.000 1.022 136 L CA -0.257 54.709 54.840 0.211 0.000 0.854 136 L CB 0.901 42.967 42.059 0.012 0.000 1.226 136 L HN 0.533 nan 8.230 nan 0.000 0.429 137 N N 2.382 121.265 118.700 0.305 0.000 2.370 137 N HA 0.416 5.192 4.740 0.061 0.000 0.303 137 N C -0.519 175.115 175.510 0.206 0.000 1.103 137 N CA -0.897 52.287 53.050 0.223 0.000 0.848 137 N CB 0.899 39.453 38.487 0.112 0.000 1.235 137 N HN 0.537 nan 8.380 nan 0.000 0.496 138 N N 0.407 119.142 118.700 0.059 0.000 2.727 138 N HA -0.205 4.572 4.740 0.061 0.000 0.251 138 N C -1.363 174.204 175.510 0.095 0.000 1.040 138 N CA 0.195 53.253 53.050 0.013 0.000 0.712 138 N CB -1.339 37.169 38.487 0.035 0.000 0.912 138 N HN 0.373 nan 8.380 nan 0.000 0.545 139 F N -1.406 118.600 119.950 0.094 0.000 2.523 139 F HA 0.832 5.395 4.527 0.061 0.000 0.329 139 F C -0.317 175.644 175.800 0.269 0.000 1.061 139 F CA -1.314 56.718 58.000 0.054 0.000 0.967 139 F CB 1.051 39.930 39.000 -0.202 0.000 1.218 139 F HN -0.006 nan 8.300 nan 0.000 0.480 140 Y N 2.424 122.951 120.300 0.379 0.000 2.519 140 Y HA 0.495 5.082 4.550 0.061 0.000 0.336 140 Y C -2.879 173.367 175.900 0.577 0.000 1.089 140 Y CA -2.281 56.085 58.100 0.442 0.000 1.025 140 Y CB 2.497 41.113 38.460 0.261 0.000 1.318 140 Y HN 0.518 nan 8.280 nan 0.000 0.452 141 P HA 0.138 nan 4.420 nan 0.000 0.307 141 P C -0.430 176.841 177.300 -0.048 0.000 1.306 141 P CA 0.014 62.692 63.100 -0.703 0.000 0.742 141 P CB 1.130 32.523 31.700 -0.513 0.000 1.349 142 K N -1.179 119.009 120.400 -0.353 0.000 2.228 142 K HA 0.056 4.412 4.320 0.061 0.000 0.202 142 K C 0.291 176.905 176.600 0.023 0.000 1.051 142 K CA 0.666 56.682 56.287 -0.452 0.000 0.960 142 K CB -0.350 31.393 32.500 -1.263 0.000 0.743 142 K HN 0.207 nan 8.250 nan 0.000 0.458 143 D N 1.457 121.845 120.400 -0.020 0.000 2.389 143 D HA 0.211 4.888 4.640 0.061 0.000 0.247 143 D C -0.565 175.828 176.300 0.156 0.000 1.128 143 D CA 0.451 54.463 54.000 0.021 0.000 0.884 143 D CB 1.238 42.001 40.800 -0.061 0.000 1.194 143 D HN 0.217 nan 8.370 nan 0.000 0.441 144 I N 1.784 122.453 120.570 0.164 0.000 2.842 144 I HA 0.134 4.340 4.170 0.061 0.000 0.297 144 I C -1.647 174.532 176.117 0.104 0.000 1.380 144 I CA -0.751 60.612 61.300 0.106 0.000 1.018 144 I CB 2.155 40.070 38.000 -0.141 0.000 1.311 144 I HN 0.126 nan 8.210 nan 0.000 0.439 145 N N 5.505 124.224 118.700 0.033 0.000 2.392 145 N HA 0.494 5.271 4.740 0.061 0.000 0.283 145 N C -1.316 174.177 175.510 -0.028 0.000 1.003 145 N CA -0.333 52.735 53.050 0.030 0.000 0.892 145 N CB 2.621 41.115 38.487 0.012 0.000 1.193 145 N HN 0.190 nan 8.380 nan 0.000 0.487 146 V N 2.762 122.663 119.914 -0.021 0.000 2.409 146 V HA 0.342 4.498 4.120 0.061 0.000 0.291 146 V C 0.042 176.085 176.094 -0.086 0.000 1.020 146 V CA -0.638 61.594 62.300 -0.113 0.000 0.848 146 V CB 1.451 33.185 31.823 -0.149 0.000 0.990 146 V HN 0.419 nan 8.190 nan 0.000 0.430 147 K N 3.989 124.302 120.400 -0.145 0.000 2.244 147 K HA 0.430 4.787 4.320 0.061 0.000 0.260 147 K C -1.380 175.125 176.600 -0.158 0.000 0.951 147 K CA -0.442 55.802 56.287 -0.072 0.000 0.826 147 K CB 1.851 34.325 32.500 -0.043 0.000 1.108 147 K HN 0.565 nan 8.250 nan 0.000 0.433 148 W N 2.907 124.195 121.300 -0.019 0.000 2.361 148 W HA 0.295 4.991 4.660 0.061 0.000 0.309 148 W C 0.030 176.522 176.519 -0.045 0.000 1.122 148 W CA -0.424 56.908 57.345 -0.022 0.000 1.208 148 W CB 1.059 30.515 29.460 -0.005 0.000 1.246 148 W HN 0.176 nan 8.180 nan 0.000 0.490 149 K N 4.595 125.091 120.400 0.160 0.000 2.376 149 K HA 0.532 4.888 4.320 0.061 0.000 0.257 149 K C -0.832 175.744 176.600 -0.039 0.000 0.939 149 K CA -0.755 55.552 56.287 0.033 0.000 0.809 149 K CB 1.847 34.328 32.500 -0.031 0.000 1.121 149 K HN 0.347 nan 8.250 nan 0.000 0.425 150 I N 3.243 123.722 120.570 -0.151 0.000 2.354 150 I HA 0.097 4.304 4.170 0.061 0.000 0.286 150 I C -0.530 175.389 176.117 -0.331 0.000 1.007 150 I CA -0.368 60.688 61.300 -0.407 0.000 1.167 150 I CB 1.272 38.946 38.000 -0.543 0.000 1.320 150 I HN 0.685 nan 8.210 nan 0.000 0.458 151 D N 5.473 125.692 120.400 -0.300 0.000 2.723 151 D HA -0.184 4.493 4.640 0.061 0.000 0.236 151 D C 1.131 177.375 176.300 -0.093 0.000 1.138 151 D CA 1.613 55.528 54.000 -0.142 0.000 0.676 151 D CB -0.897 39.896 40.800 -0.012 0.000 1.069 151 D HN 1.117 nan 8.370 nan 0.000 0.430 152 G N -1.056 107.684 108.800 -0.100 0.000 2.284 152 G HA2 -0.313 3.684 3.960 0.061 0.000 0.247 152 G HA3 -0.313 3.684 3.960 0.061 0.000 0.247 152 G C 0.380 175.248 174.900 -0.053 0.000 1.012 152 G CA 0.759 45.820 45.100 -0.065 0.000 0.618 152 G HN 1.000 nan 8.290 nan 0.000 0.521 153 S N 0.517 116.180 115.700 -0.062 0.000 2.525 153 S HA 0.533 5.039 4.470 0.061 0.000 0.278 153 S C 0.276 174.852 174.600 -0.039 0.000 1.234 153 S CA 0.318 58.491 58.200 -0.044 0.000 1.058 153 S CB 1.362 64.537 63.200 -0.040 0.000 0.983 153 S HN 0.539 nan 8.310 nan 0.000 0.495 154 E N 1.824 122.016 120.200 -0.014 0.000 2.404 154 E HA 0.203 4.590 4.350 0.061 0.000 0.261 154 E C -0.404 176.206 176.600 0.017 0.000 1.074 154 E CA -0.186 56.222 56.400 0.013 0.000 0.917 154 E CB 0.478 30.189 29.700 0.019 0.000 0.965 154 E HN 0.455 nan 8.360 nan 0.000 0.433 155 R N 1.941 122.476 120.500 0.059 0.000 2.575 155 R HA 0.088 4.465 4.340 0.061 0.000 0.292 155 R C -0.223 176.123 176.300 0.077 0.000 1.246 155 R CA -0.058 56.068 56.100 0.043 0.000 0.973 155 R CB 0.535 30.846 30.300 0.019 0.000 1.187 155 R HN 0.666 nan 8.270 nan 0.000 0.478 156 Q N 1.261 121.093 119.800 0.053 0.000 2.396 156 Q HA 0.212 4.589 4.340 0.061 0.000 0.220 156 Q C -0.349 175.673 176.000 0.036 0.000 0.900 156 Q CA 0.039 55.882 55.803 0.065 0.000 0.925 156 Q CB 0.394 29.170 28.738 0.062 0.000 1.065 156 Q HN 0.434 nan 8.270 nan 0.000 0.535 157 N N 1.098 119.807 118.700 0.013 0.000 2.497 157 N HA 0.308 5.085 4.740 0.061 0.000 0.268 157 N C 0.172 175.666 175.510 -0.026 0.000 1.171 157 N CA 0.552 53.602 53.050 0.000 0.000 0.948 157 N CB 0.845 39.333 38.487 0.000 0.000 1.069 157 N HN 0.417 nan 8.380 nan 0.000 0.460 158 G N 0.469 109.252 108.800 -0.029 0.000 2.142 158 G HA2 -0.221 3.776 3.960 0.061 0.000 0.225 158 G HA3 -0.221 3.776 3.960 0.061 0.000 0.225 158 G C -0.367 174.475 174.900 -0.096 0.000 1.015 158 G CA -0.443 44.621 45.100 -0.059 0.000 0.716 158 G HN 0.432 nan 8.290 nan 0.000 0.508 159 V N 1.574 121.454 119.914 -0.055 0.000 2.398 159 V HA 0.636 4.793 4.120 0.061 0.000 0.286 159 V C 0.490 176.584 176.094 0.001 0.000 1.026 159 V CA -0.896 61.373 62.300 -0.053 0.000 0.868 159 V CB 1.909 33.755 31.823 0.040 0.000 0.982 159 V HN 0.263 nan 8.190 nan 0.000 0.443 160 L N 5.215 126.430 121.223 -0.013 0.000 2.319 160 L HA 0.549 4.926 4.340 0.061 0.000 0.281 160 L C -0.307 176.573 176.870 0.017 0.000 1.005 160 L CA -0.027 54.820 54.840 0.012 0.000 0.828 160 L CB 1.542 43.595 42.059 -0.011 0.000 1.227 160 L HN 0.756 nan 8.230 nan 0.000 0.415 161 N N 1.736 120.456 118.700 0.033 0.000 2.319 161 N HA 0.541 5.318 4.740 0.061 0.000 0.305 161 N C -1.066 174.407 175.510 -0.063 0.000 1.103 161 N CA -0.377 52.615 53.050 -0.098 0.000 0.815 161 N CB 2.433 40.836 38.487 -0.140 0.000 1.288 161 N HN 0.382 nan 8.380 nan 0.000 0.493 162 S N 1.085 116.621 115.700 -0.273 0.000 2.566 162 S HA 0.410 4.917 4.470 0.061 0.000 0.273 162 S C -1.957 172.593 174.600 -0.083 0.000 1.157 162 S CA -0.673 57.535 58.200 0.013 0.000 0.938 162 S CB 0.769 64.011 63.200 0.070 0.000 1.087 162 S HN 0.493 nan 8.310 nan 0.000 0.474 163 W N 3.313 124.692 121.300 0.131 0.000 2.606 163 W HA 0.366 5.063 4.660 0.062 0.000 0.332 163 W C 0.633 177.230 176.519 0.130 0.000 1.052 163 W CA -0.782 56.656 57.345 0.154 0.000 1.223 163 W CB 1.857 31.403 29.460 0.143 0.000 1.383 163 W HN 0.794 nan 8.180 nan 0.000 0.524 164 T N -1.044 113.702 114.554 0.320 0.000 2.828 164 T HA 0.130 4.517 4.350 0.061 0.000 0.290 164 T C 0.171 175.032 174.700 0.267 0.000 1.019 164 T CA -0.562 61.668 62.100 0.217 0.000 1.031 164 T CB 1.354 70.293 68.868 0.118 0.000 1.001 164 T HN 0.185 nan 8.240 nan 0.000 0.531 165 D N 0.395 120.900 120.400 0.176 0.000 2.384 165 D HA 0.108 4.785 4.640 0.061 0.000 0.244 165 D C 0.384 176.732 176.300 0.081 0.000 1.251 165 D CA -0.228 53.875 54.000 0.173 0.000 0.961 165 D CB 0.437 41.299 40.800 0.103 0.000 1.116 165 D HN 0.699 nan 8.370 nan 0.000 0.484 166 Q N 0.678 120.475 119.800 -0.005 0.000 2.300 166 Q HA -0.019 4.358 4.340 0.061 0.000 0.280 166 Q C -0.675 175.201 176.000 -0.206 0.000 1.033 166 Q CA -0.099 55.481 55.803 -0.371 0.000 0.903 166 Q CB 0.596 29.139 28.738 -0.326 0.000 1.195 166 Q HN 0.202 nan 8.270 nan 0.000 0.386 167 D N 1.739 121.989 120.400 -0.249 0.000 2.316 167 D HA 0.023 4.700 4.640 0.061 0.000 0.245 167 D C 0.575 176.806 176.300 -0.114 0.000 1.171 167 D CA -0.015 53.901 54.000 -0.139 0.000 0.856 167 D CB 1.074 41.796 40.800 -0.130 0.000 1.090 167 D HN 0.595 nan 8.370 nan 0.000 0.476 168 S N 3.394 119.054 115.700 -0.067 0.000 2.507 168 S HA -0.105 4.402 4.470 0.061 0.000 0.235 168 S C 1.483 176.057 174.600 -0.043 0.000 0.988 168 S CA 0.506 58.679 58.200 -0.045 0.000 0.944 168 S CB -0.011 63.180 63.200 -0.015 0.000 0.762 168 S HN 0.461 nan 8.310 nan 0.000 0.526 169 K N 1.442 121.814 120.400 -0.048 0.000 2.062 169 K HA -0.068 4.289 4.320 0.061 0.000 0.205 169 K C 1.043 177.614 176.600 -0.048 0.000 1.051 169 K CA 1.585 57.847 56.287 -0.040 0.000 0.941 169 K CB -0.092 32.386 32.500 -0.037 0.000 0.719 169 K HN 0.680 nan 8.250 nan 0.000 0.440 170 D N -2.641 117.719 120.400 -0.066 0.000 2.525 170 D HA 0.086 4.763 4.640 0.061 0.000 0.231 170 D C -0.185 176.054 176.300 -0.101 0.000 1.216 170 D CA -0.154 53.803 54.000 -0.070 0.000 0.813 170 D CB 0.616 41.382 40.800 -0.055 0.000 1.108 170 D HN -0.134 nan 8.370 nan 0.000 0.524 171 S N -0.709 114.917 115.700 -0.123 0.000 3.490 171 S HA -0.169 4.338 4.470 0.061 0.000 0.301 171 S C 0.564 175.048 174.600 -0.192 0.000 1.233 171 S CA 1.124 59.228 58.200 -0.160 0.000 0.914 171 S CB -2.394 60.715 63.200 -0.152 0.000 1.047 171 S HN 0.887 nan 8.310 nan 0.000 0.602 172 T N -1.485 112.943 114.554 -0.209 0.000 2.910 172 T HA 0.782 5.169 4.350 0.061 0.000 0.279 172 T C -0.417 173.983 174.700 -0.500 0.000 0.989 172 T CA -0.631 61.354 62.100 -0.192 0.000 0.968 172 T CB 1.094 69.914 68.868 -0.080 0.000 1.135 172 T HN 0.162 nan 8.240 nan 0.000 0.562 173 Y N -0.796 119.286 120.300 -0.364 0.000 2.524 173 Y HA 0.666 5.253 4.550 0.061 0.000 0.344 173 Y C 0.391 175.800 175.900 -0.820 0.000 1.012 173 Y CA -0.894 56.895 58.100 -0.518 0.000 1.068 173 Y CB 2.637 40.780 38.460 -0.529 0.000 1.249 173 Y HN 0.750 nan 8.280 nan 0.000 0.468 174 S N 2.821 118.417 115.700 -0.174 0.000 2.600 174 S HA 0.765 5.272 4.470 0.061 0.000 0.300 174 S C -1.198 173.534 174.600 0.220 0.000 1.087 174 S CA -0.906 57.309 58.200 0.026 0.000 0.965 174 S CB 1.862 65.085 63.200 0.038 0.000 1.089 174 S HN 0.670 nan 8.310 nan 0.000 0.496 175 M N 1.692 121.465 119.600 0.289 0.000 2.421 175 M HA 0.610 5.127 4.480 0.061 0.000 0.287 175 M C -1.567 174.757 176.300 0.039 0.000 1.183 175 M CA -0.300 54.991 55.300 -0.014 0.000 0.916 175 M CB 2.085 34.531 32.600 -0.256 0.000 1.701 175 M HN 0.582 nan 8.290 nan 0.000 0.470 176 S N 2.108 117.776 115.700 -0.054 0.000 2.473 176 S HA 0.699 5.206 4.470 0.061 0.000 0.307 176 S C -1.395 173.157 174.600 -0.080 0.000 1.094 176 S CA -0.454 57.784 58.200 0.063 0.000 1.070 176 S CB 1.715 65.042 63.200 0.211 0.000 1.019 176 S HN 0.742 nan 8.310 nan 0.000 0.480 177 S N 3.112 118.802 115.700 -0.016 0.000 2.519 177 S HA 0.680 5.186 4.470 0.061 0.000 0.309 177 S C -1.066 173.652 174.600 0.196 0.000 1.100 177 S CA -0.384 57.886 58.200 0.116 0.000 1.059 177 S CB 1.104 64.451 63.200 0.245 0.000 1.008 177 S HN 0.742 nan 8.310 nan 0.000 0.478 178 T N 5.231 119.820 114.554 0.058 0.000 2.815 178 T HA 0.395 4.782 4.350 0.061 0.000 0.289 178 T C -0.936 173.589 174.700 -0.291 0.000 1.000 178 T CA -0.382 61.657 62.100 -0.102 0.000 0.958 178 T CB 0.923 69.730 68.868 -0.101 0.000 0.944 178 T HN 0.538 nan 8.240 nan 0.000 0.442 179 L N 4.312 125.144 121.223 -0.652 0.000 2.257 179 L HA 0.553 4.930 4.340 0.061 0.000 0.290 179 L C -0.186 176.422 176.870 -0.438 0.000 1.044 179 L CA 0.234 54.625 54.840 -0.749 0.000 0.810 179 L CB 0.801 42.001 42.059 -1.432 0.000 1.193 179 L HN 0.516 nan 8.230 nan 0.000 0.425 180 T N 6.746 121.136 114.554 -0.272 0.000 2.749 180 T HA 0.591 4.978 4.350 0.061 0.000 0.287 180 T C -0.111 174.513 174.700 -0.127 0.000 0.970 180 T CA -0.249 61.741 62.100 -0.183 0.000 0.980 180 T CB 0.525 69.316 68.868 -0.129 0.000 0.924 180 T HN 0.446 nan 8.240 nan 0.000 0.456 181 L N 2.168 123.332 121.223 -0.099 0.000 2.286 181 L HA 0.636 5.013 4.340 0.061 0.000 0.265 181 L C 1.127 177.993 176.870 -0.005 0.000 1.012 181 L CA -1.325 53.503 54.840 -0.020 0.000 0.818 181 L CB 1.643 43.741 42.059 0.064 0.000 1.337 181 L HN 0.612 nan 8.230 nan 0.000 0.438 182 T N -2.684 111.889 114.554 0.032 0.000 2.860 182 T HA 0.089 4.476 4.350 0.061 0.000 0.299 182 T C 0.843 175.593 174.700 0.082 0.000 1.045 182 T CA -0.310 61.813 62.100 0.039 0.000 1.071 182 T CB 1.170 70.064 68.868 0.044 0.000 0.985 182 T HN 0.745 nan 8.240 nan 0.000 0.537 183 K N 0.863 121.304 120.400 0.069 0.000 2.026 183 K HA -0.160 4.197 4.320 0.061 0.000 0.208 183 K C 1.563 178.264 176.600 0.170 0.000 1.048 183 K CA 1.847 58.203 56.287 0.115 0.000 0.929 183 K CB -0.337 32.204 32.500 0.068 0.000 0.713 183 K HN 0.658 nan 8.250 nan 0.000 0.439 184 D N 0.607 121.074 120.400 0.111 0.000 2.104 184 D HA -0.190 4.487 4.640 0.061 0.000 0.194 184 D C 1.870 178.244 176.300 0.124 0.000 0.994 184 D CA 1.404 55.462 54.000 0.097 0.000 0.830 184 D CB -0.253 40.584 40.800 0.062 0.000 0.959 184 D HN 0.390 nan 8.370 nan 0.000 0.452 185 E N 0.041 120.329 120.200 0.145 0.000 2.110 185 E HA -0.223 4.163 4.350 0.061 0.000 0.193 185 E C 2.066 178.849 176.600 0.305 0.000 0.988 185 E CA 0.940 57.457 56.400 0.195 0.000 0.804 185 E CB -0.585 29.210 29.700 0.159 0.000 0.745 185 E HN 0.435 nan 8.360 nan 0.000 0.458 186 Y N 1.211 121.613 120.300 0.170 0.000 2.242 186 Y HA -0.023 4.564 4.550 0.061 0.000 0.291 186 Y C 1.522 177.577 175.900 0.259 0.000 1.137 186 Y CA 2.030 60.263 58.100 0.223 0.000 1.181 186 Y CB -0.021 38.479 38.460 0.066 0.000 0.989 186 Y HN 0.107 nan 8.280 nan 0.000 0.527 187 E N -0.261 119.976 120.200 0.062 0.000 2.502 187 E HA -0.032 4.355 4.350 0.061 0.000 0.194 187 E C 1.768 178.343 176.600 -0.041 0.000 1.062 187 E CA 0.018 56.387 56.400 -0.052 0.000 0.867 187 E CB 0.047 29.777 29.700 0.051 0.000 0.888 187 E HN 0.484 nan 8.360 nan 0.000 0.510 188 R N 0.017 120.515 120.500 -0.003 0.000 2.276 188 R HA 0.099 4.475 4.340 0.061 0.000 0.196 188 R C 0.543 176.639 176.300 -0.341 0.000 0.961 188 R CA 0.433 56.453 56.100 -0.132 0.000 1.024 188 R CB 0.364 30.589 30.300 -0.124 0.000 0.940 188 R HN 0.197 nan 8.270 nan 0.000 0.480 189 H N -0.970 118.064 119.070 -0.060 0.000 2.855 189 H HA 0.154 4.747 4.556 0.061 0.000 0.363 189 H C 0.068 175.347 175.328 -0.082 0.000 1.185 189 H CA -0.529 55.449 56.048 -0.116 0.000 1.174 189 H CB 1.932 31.555 29.762 -0.231 0.000 1.857 189 H HN 0.035 nan 8.280 nan 0.000 0.565 190 N N -1.293 117.412 118.700 0.008 0.000 2.218 190 N HA -0.038 4.739 4.740 0.061 0.000 0.224 190 N C -0.285 175.246 175.510 0.035 0.000 1.248 190 N CA -0.174 52.916 53.050 0.065 0.000 0.875 190 N CB 0.723 39.228 38.487 0.030 0.000 1.165 190 N HN 0.201 nan 8.380 nan 0.000 0.485 191 S N -0.220 115.372 115.700 -0.181 0.000 2.438 191 S HA 0.432 4.939 4.470 0.061 0.000 0.293 191 S C -1.709 172.580 174.600 -0.518 0.000 1.141 191 S CA -0.517 57.546 58.200 -0.228 0.000 1.080 191 S CB -0.024 63.079 63.200 -0.160 0.000 0.978 191 S HN 0.263 nan 8.310 nan 0.000 0.479 192 Y N 2.512 122.570 120.300 -0.405 0.000 2.338 192 Y HA 0.430 5.017 4.550 0.061 0.000 0.333 192 Y C 0.388 176.116 175.900 -0.286 0.000 0.968 192 Y CA -0.670 57.193 58.100 -0.395 0.000 1.123 192 Y CB 2.377 40.406 38.460 -0.718 0.000 1.165 192 Y HN 0.473 nan 8.280 nan 0.000 0.452 193 T N 2.621 117.190 114.554 0.024 0.000 2.841 193 T HA 0.287 4.673 4.350 0.061 0.000 0.285 193 T C -1.232 173.348 174.700 -0.200 0.000 0.991 193 T CA -0.528 61.532 62.100 -0.068 0.000 0.966 193 T CB 1.038 69.852 68.868 -0.089 0.000 0.962 193 T HN 0.729 nan 8.240 nan 0.000 0.438 194 c N 3.796 122.167 118.600 -0.381 0.000 2.273 194 c HA 0.597 5.204 4.570 0.061 0.000 0.328 194 c C 0.051 173.889 174.090 -0.420 0.000 1.275 194 c CA -0.400 55.490 56.329 -0.731 0.000 1.704 194 c CB -0.609 41.458 42.510 -0.738 0.000 2.326 194 c HN 0.978 nan 8.230 nan 0.000 0.517 195 E N 3.792 123.748 120.200 -0.406 0.000 2.182 195 E HA 0.599 4.986 4.350 0.061 0.000 0.258 195 E C -0.881 175.596 176.600 -0.206 0.000 0.879 195 E CA -0.221 56.038 56.400 -0.235 0.000 0.754 195 E CB 1.493 31.092 29.700 -0.167 0.000 1.162 195 E HN 0.865 nan 8.360 nan 0.000 0.419 196 A N 3.668 126.390 122.820 -0.163 0.000 2.256 196 A HA 0.425 4.781 4.320 0.061 0.000 0.317 196 A C -0.331 177.204 177.584 -0.081 0.000 1.318 196 A CA -0.488 51.464 52.037 -0.142 0.000 0.894 196 A CB 1.102 20.003 19.000 -0.165 0.000 1.165 196 A HN 0.482 nan 8.150 nan 0.000 0.525 197 T N 2.666 117.186 114.554 -0.057 0.000 2.749 197 T HA 0.508 4.894 4.350 0.061 0.000 0.287 197 T C -0.598 174.118 174.700 0.027 0.000 0.970 197 T CA 0.248 62.338 62.100 -0.017 0.000 0.980 197 T CB 0.186 69.040 68.868 -0.023 0.000 0.924 197 T HN 0.783 nan 8.240 nan 0.000 0.456 198 H N 1.133 120.159 119.070 -0.073 0.000 2.928 198 H HA 0.400 4.993 4.556 0.061 0.000 0.371 198 H C 1.043 176.358 175.328 -0.021 0.000 1.186 198 H CA -0.914 55.094 56.048 -0.066 0.000 1.134 198 H CB 1.554 31.258 29.762 -0.096 0.000 1.824 198 H HN 0.434 nan 8.280 nan 0.000 0.554 199 K N 0.688 120.659 120.400 -0.714 0.000 2.173 199 K HA -0.155 4.202 4.320 0.061 0.000 0.207 199 K C 0.824 177.328 176.600 -0.159 0.000 1.046 199 K CA 2.053 58.102 56.287 -0.397 0.000 0.929 199 K CB -0.278 31.962 32.500 -0.433 0.000 0.720 199 K HN 0.761 nan 8.250 nan 0.000 0.453 200 T N -2.036 112.504 114.554 -0.023 0.000 3.215 200 T HA 0.064 4.450 4.350 0.061 0.000 0.254 200 T C 0.487 175.244 174.700 0.093 0.000 1.149 200 T CA -0.049 62.132 62.100 0.135 0.000 1.042 200 T CB 0.120 69.174 68.868 0.309 0.000 0.966 200 T HN 0.070 nan 8.240 nan 0.000 0.534 201 S N 0.200 115.933 115.700 0.055 0.000 2.542 201 S HA 0.411 4.918 4.470 0.061 0.000 0.276 201 S C 0.982 175.590 174.600 0.014 0.000 1.148 201 S CA -0.054 58.169 58.200 0.038 0.000 0.886 201 S CB 1.473 64.701 63.200 0.047 0.000 1.109 201 S HN 0.379 nan 8.310 nan 0.000 0.458 202 T N 0.612 115.171 114.554 0.008 0.000 2.962 202 T HA 0.114 4.501 4.350 0.061 0.000 0.270 202 T C 0.792 175.490 174.700 -0.003 0.000 1.088 202 T CA 1.221 63.321 62.100 -0.000 0.000 1.127 202 T CB -0.428 68.440 68.868 0.001 0.000 0.883 202 T HN 0.938 nan 8.240 nan 0.000 0.493 203 S N 0.726 116.426 115.700 -0.000 0.000 2.568 203 S HA 0.737 5.244 4.470 0.061 0.000 0.293 203 S C -3.343 171.253 174.600 -0.007 0.000 1.089 203 S CA -1.749 56.448 58.200 -0.006 0.000 0.945 203 S CB 1.838 65.034 63.200 -0.007 0.000 1.077 203 S HN 0.056 nan 8.310 nan 0.000 0.485 204 P HA 0.340 nan 4.420 nan 0.000 0.271 204 P C -0.737 176.543 177.300 -0.032 0.000 1.218 204 P CA -0.404 62.678 63.100 -0.030 0.000 0.780 204 P CB 0.198 31.870 31.700 -0.046 0.000 0.901 205 I N 2.115 122.662 120.570 -0.038 0.000 2.396 205 I HA 0.144 4.351 4.170 0.061 0.000 0.289 205 I C 0.019 176.094 176.117 -0.069 0.000 1.056 205 I CA -0.358 60.916 61.300 -0.043 0.000 1.365 205 I CB 0.481 38.457 38.000 -0.040 0.000 1.407 205 I HN -0.019 nan 8.210 nan 0.000 0.509 206 V N 6.441 126.318 119.914 -0.061 0.000 2.513 206 V HA 0.489 4.646 4.120 0.061 0.000 0.299 206 V C -0.167 175.885 176.094 -0.069 0.000 1.035 206 V CA -0.723 61.530 62.300 -0.079 0.000 0.889 206 V CB 1.921 33.705 31.823 -0.065 0.000 0.988 206 V HN 0.574 nan 8.190 nan 0.000 0.440 207 K N 1.976 122.321 120.400 -0.091 0.000 2.482 207 K HA 0.813 5.169 4.320 0.061 0.000 0.251 207 K C -1.025 175.546 176.600 -0.048 0.000 0.936 207 K CA -0.137 56.114 56.287 -0.060 0.000 0.791 207 K CB 2.263 34.724 32.500 -0.064 0.000 1.213 207 K HN 0.850 nan 8.250 nan 0.000 0.428 208 S N 1.777 117.479 115.700 0.005 0.000 2.618 208 S HA 0.778 5.285 4.470 0.061 0.000 0.277 208 S C -1.534 173.147 174.600 0.135 0.000 1.138 208 S CA -0.925 57.281 58.200 0.009 0.000 0.844 208 S CB 0.906 64.084 63.200 -0.036 0.000 1.127 208 S HN 0.485 nan 8.310 nan 0.000 0.474 209 F N -0.826 119.189 119.950 0.109 0.000 2.626 209 F HA 0.657 5.221 4.527 0.061 0.000 0.311 209 F C -1.179 174.712 175.800 0.152 0.000 1.088 209 F CA -0.887 57.174 58.000 0.103 0.000 0.949 209 F CB 1.213 40.265 39.000 0.087 0.000 1.322 209 F HN 0.426 nan 8.300 nan 0.000 0.461 210 N N 2.525 121.440 118.700 0.359 0.000 2.446 210 N HA 0.313 5.089 4.740 0.061 0.000 0.265 210 N C -0.831 174.892 175.510 0.354 0.000 0.975 210 N CA -0.671 52.534 53.050 0.259 0.000 0.928 210 N CB 1.767 40.334 38.487 0.134 0.000 1.160 210 N HN 0.585 nan 8.380 nan 0.000 0.495 211 R N 2.064 122.787 120.500 0.372 0.000 2.697 211 R HA -0.072 4.305 4.340 0.061 0.000 0.265 211 R C 0.637 177.024 176.300 0.144 0.000 1.009 211 R CA 0.596 56.846 56.100 0.250 0.000 1.099 211 R CB 0.303 30.687 30.300 0.139 0.000 0.965 211 R HN 0.775 nan 8.270 nan 0.000 0.428 212 E N 0.000 120.263 120.200 0.105 0.000 2.725 212 E HA 0.000 4.387 4.350 0.061 0.000 0.291 212 E CA 0.000 56.442 56.400 0.070 0.000 0.976 212 E CB 0.000 29.729 29.700 0.049 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440