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 2nne_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHGXX XXXXXXXXSE LSMVADKTEK AGEYSVTYDG FNTFTIPKTD DATA SEQUENCE YDNFLMAHLI NEKDGETFQL MGLYGREPDL SSDIKERFAQ LCEEHGILRE DATA SEQUENCE NIIDLSNA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.071 0.000 1.382 1 E CA 0.000 56.463 56.400 0.105 0.000 0.976 1 E CB 0.000 29.782 29.700 0.137 0.000 0.812 2 E N 0.564 120.791 120.200 0.044 0.000 2.235 2 E HA 0.840 5.190 4.350 -0.001 0.000 0.265 2 E C -0.855 175.745 176.600 0.001 0.000 0.940 2 E CA -1.094 55.288 56.400 -0.030 0.000 0.819 2 E CB 2.098 31.827 29.700 0.049 0.000 1.206 2 E HN 0.670 nan 8.360 nan 0.000 0.409 3 A N 1.082 123.865 122.820 -0.061 0.000 2.609 3 A HA 0.619 4.938 4.320 -0.001 0.000 0.291 3 A C -1.220 176.398 177.584 0.057 0.000 1.096 3 A CA -0.622 51.460 52.037 0.074 0.000 0.684 3 A CB 2.096 21.249 19.000 0.255 0.000 1.282 3 A HN 0.380 nan 8.150 nan 0.000 0.412 4 S N -0.558 115.176 115.700 0.056 0.000 2.532 4 S HA 0.509 4.978 4.470 -0.001 0.000 0.301 4 S C 1.267 175.641 174.600 -0.376 0.000 1.083 4 S CA 0.264 58.407 58.200 -0.095 0.000 1.025 4 S CB 1.411 64.584 63.200 -0.045 0.000 1.056 4 S HN 1.803 nan 8.310 nan 0.000 0.494 5 S N 2.259 117.485 115.700 -0.790 0.000 2.419 5 S HA -0.122 4.348 4.470 -0.001 0.000 0.233 5 S C 1.518 175.790 174.600 -0.547 0.000 1.016 5 S CA 1.628 58.952 58.200 -1.461 0.000 0.974 5 S CB -1.116 61.516 63.200 -0.946 0.000 0.786 5 S HN 0.934 nan 8.310 nan 0.000 0.492 6 T N -1.513 112.880 114.554 -0.267 0.000 3.107 6 T HA 0.393 4.743 4.350 -0.001 0.000 0.249 6 T C 0.918 175.595 174.700 -0.038 0.000 1.096 6 T CA 0.093 62.125 62.100 -0.113 0.000 1.012 6 T CB -0.234 68.588 68.868 -0.076 0.000 0.977 6 T HN 0.451 nan 8.240 nan 0.000 0.527 7 G N 0.650 109.442 108.800 -0.014 0.000 2.507 7 G HA2 0.387 4.346 3.960 -0.001 0.000 0.271 7 G HA3 0.387 4.346 3.960 -0.001 0.000 0.271 7 G C 0.592 175.557 174.900 0.109 0.000 1.189 7 G CA -0.885 44.248 45.100 0.055 0.000 0.859 7 G HN 0.266 nan 8.290 nan 0.000 0.542 8 R N 0.079 120.633 120.500 0.090 0.000 2.096 8 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 8 R C 1.911 178.284 176.300 0.122 0.000 1.127 8 R CA 1.832 57.986 56.100 0.091 0.000 0.968 8 R CB -0.200 30.137 30.300 0.062 0.000 0.861 8 R HN 0.812 nan 8.270 nan 0.000 0.440 9 N N -0.944 117.842 118.700 0.144 0.000 2.276 9 N HA -0.052 4.688 4.740 -0.001 0.000 0.212 9 N C -0.399 175.244 175.510 0.222 0.000 1.127 9 N CA -0.587 52.552 53.050 0.147 0.000 0.834 9 N CB 0.073 38.629 38.487 0.115 0.000 1.014 9 N HN -0.023 nan 8.380 nan 0.000 0.491 10 F N 2.543 122.559 119.950 0.109 0.000 2.578 10 F HA 0.085 4.611 4.527 -0.000 0.000 0.376 10 F C 0.160 176.045 175.800 0.142 0.000 1.085 10 F CA -0.363 57.736 58.000 0.165 0.000 1.260 10 F CB 0.381 39.463 39.000 0.136 0.000 1.095 10 F HN 0.108 nan 8.300 nan 0.000 0.573 11 N N 5.794 124.192 118.700 -0.504 0.000 2.800 11 N HA 0.176 4.915 4.740 -0.001 0.000 0.240 11 N C 0.708 175.710 175.510 -0.846 0.000 1.096 11 N CA -0.425 52.292 53.050 -0.555 0.000 0.877 11 N CB 1.017 39.235 38.487 -0.449 0.000 1.138 11 N HN 0.670 nan 8.380 nan 0.000 0.509 12 V N 3.313 122.754 119.914 -0.789 0.000 2.453 12 V HA -0.229 3.890 4.120 -0.001 0.000 0.252 12 V C 1.782 177.747 176.094 -0.216 0.000 1.068 12 V CA 2.006 64.032 62.300 -0.456 0.000 1.070 12 V CB -0.264 31.588 31.823 0.048 0.000 0.664 12 V HN 0.687 nan 8.190 nan 0.000 0.461 13 E N -0.535 119.535 120.200 -0.217 0.000 2.160 13 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 13 E C 2.108 178.612 176.600 -0.160 0.000 0.991 13 E CA 1.319 57.626 56.400 -0.155 0.000 0.810 13 E CB -0.129 29.479 29.700 -0.153 0.000 0.742 13 E HN 0.603 nan 8.360 nan 0.000 0.466 14 K N 0.608 120.833 120.400 -0.292 0.000 2.486 14 K HA -0.025 4.295 4.320 -0.001 0.000 0.194 14 K C 1.968 178.596 176.600 0.047 0.000 1.033 14 K CA 0.502 56.602 56.287 -0.311 0.000 1.004 14 K CB -0.006 31.936 32.500 -0.930 0.000 0.798 14 K HN 0.322 nan 8.250 nan 0.000 0.495 15 I N -2.063 118.610 120.570 0.172 0.000 3.793 15 I HA 0.052 4.222 4.170 -0.001 0.000 0.315 15 I C 0.246 176.608 176.117 0.408 0.000 1.275 15 I CA -0.463 61.094 61.300 0.428 0.000 1.214 15 I CB -0.242 37.968 38.000 0.348 0.000 1.018 15 I HN -0.114 nan 8.210 nan 0.000 0.439 16 N N 2.115 120.920 118.700 0.175 0.000 2.441 16 N HA 0.415 5.155 4.740 -0.001 0.000 0.251 16 N C 0.413 175.987 175.510 0.106 0.000 1.242 16 N CA 1.853 54.977 53.050 0.123 0.000 0.898 16 N CB 0.543 39.043 38.487 0.021 0.000 1.100 16 N HN 0.672 nan 8.380 nan 0.000 0.443 17 G N 1.428 110.285 108.800 0.094 0.000 2.378 17 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.198 17 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.198 17 G C -1.001 173.825 174.900 -0.122 0.000 1.223 17 G CA -0.392 44.689 45.100 -0.031 0.000 1.088 17 G HN 0.804 nan 8.290 nan 0.000 0.530 18 E N -0.129 119.915 120.200 -0.260 0.000 2.366 18 E HA 0.416 4.766 4.350 -0.001 0.000 0.266 18 E C -0.864 175.416 176.600 -0.534 0.000 1.015 18 E CA -0.182 56.047 56.400 -0.286 0.000 0.906 18 E CB 0.310 29.889 29.700 -0.201 0.000 0.979 18 E HN 0.425 nan 8.360 nan 0.000 0.443 19 W N 2.278 123.484 121.300 -0.157 0.000 3.107 19 W HA 0.351 5.011 4.660 -0.000 0.000 0.331 19 W C -0.493 175.885 176.519 -0.234 0.000 1.204 19 W CA -0.739 56.558 57.345 -0.080 0.000 1.184 19 W CB 1.525 30.933 29.460 -0.087 0.000 1.421 19 W HN 0.447 nan 8.180 nan 0.000 0.544 20 H N 0.534 119.854 119.070 0.416 0.000 2.717 20 H HA 0.323 4.879 4.556 -0.001 0.000 0.366 20 H C -0.747 174.801 175.328 0.366 0.000 1.132 20 H CA -0.814 55.423 56.048 0.315 0.000 1.180 20 H CB 2.166 32.059 29.762 0.219 0.000 1.678 20 H HN 0.108 nan 8.280 nan 0.000 0.537 21 T N 4.043 118.849 114.554 0.420 0.000 2.799 21 T HA 0.065 4.414 4.350 -0.001 0.000 0.296 21 T C 1.524 176.275 174.700 0.085 0.000 0.947 21 T CA -0.235 61.969 62.100 0.175 0.000 1.141 21 T CB 0.253 69.156 68.868 0.059 0.000 0.891 21 T HN 0.357 nan 8.240 nan 0.000 0.533 22 I N 2.755 123.259 120.570 -0.110 0.000 2.899 22 I HA 0.347 4.516 4.170 -0.001 0.000 0.257 22 I C 0.791 176.814 176.117 -0.156 0.000 1.115 22 I CA 0.732 61.982 61.300 -0.083 0.000 1.451 22 I CB -0.196 37.747 38.000 -0.094 0.000 1.251 22 I HN 0.512 nan 8.210 nan 0.000 0.456 23 I N 1.546 121.913 120.570 -0.338 0.000 2.619 23 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 23 I C -1.046 174.891 176.117 -0.299 0.000 1.100 23 I CA -0.468 60.668 61.300 -0.274 0.000 1.043 23 I CB 3.045 40.877 38.000 -0.279 0.000 1.239 23 I HN -0.146 nan 8.210 nan 0.000 0.420 24 L N 4.471 125.630 121.223 -0.108 0.000 2.354 24 L HA 0.931 5.270 4.340 -0.001 0.000 0.269 24 L C -0.334 176.592 176.870 0.093 0.000 1.005 24 L CA -0.623 54.200 54.840 -0.028 0.000 0.819 24 L CB 2.103 44.120 42.059 -0.069 0.000 1.311 24 L HN 0.732 nan 8.230 nan 0.000 0.423 25 A N 1.394 124.294 122.820 0.133 0.000 2.515 25 A HA 0.842 5.162 4.320 -0.001 0.000 0.298 25 A C -1.074 176.540 177.584 0.050 0.000 1.059 25 A CA -0.484 51.606 52.037 0.089 0.000 0.698 25 A CB 2.194 21.242 19.000 0.079 0.000 1.289 25 A HN 0.515 nan 8.150 nan 0.000 0.404 26 S N -0.319 115.392 115.700 0.017 0.000 2.537 26 S HA 0.468 4.937 4.470 -0.001 0.000 0.271 26 S C -0.607 173.993 174.600 0.002 0.000 1.148 26 S CA 0.095 58.306 58.200 0.017 0.000 0.868 26 S CB 1.339 64.507 63.200 -0.053 0.000 1.115 26 S HN 0.898 nan 8.310 nan 0.000 0.461 27 D N 2.190 122.613 120.400 0.038 0.000 2.363 27 D HA 0.089 4.729 4.640 -0.001 0.000 0.226 27 D C -0.004 176.282 176.300 -0.024 0.000 1.020 27 D CA 0.464 54.476 54.000 0.021 0.000 0.892 27 D CB -0.011 40.820 40.800 0.051 0.000 0.900 27 D HN 0.345 nan 8.370 nan 0.000 0.531 28 K N 0.627 120.962 120.400 -0.108 0.000 2.592 28 K HA 0.271 4.591 4.320 -0.001 0.000 0.212 28 K C 0.570 177.020 176.600 -0.251 0.000 1.013 28 K CA -0.492 55.665 56.287 -0.217 0.000 1.034 28 K CB 1.637 33.910 32.500 -0.378 0.000 1.292 28 K HN -0.142 nan 8.250 nan 0.000 0.521 29 R N 2.136 122.552 120.500 -0.140 0.000 2.127 29 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 29 R C 1.646 177.877 176.300 -0.116 0.000 1.134 29 R CA 1.987 58.023 56.100 -0.106 0.000 0.975 29 R CB 0.231 30.495 30.300 -0.059 0.000 0.865 29 R HN 0.637 nan 8.270 nan 0.000 0.447 30 E N 0.179 120.301 120.200 -0.129 0.000 2.209 30 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 30 E C 1.294 177.827 176.600 -0.113 0.000 0.993 30 E CA 1.180 57.518 56.400 -0.103 0.000 0.819 30 E CB -0.067 29.577 29.700 -0.093 0.000 0.745 30 E HN 0.108 nan 8.360 nan 0.000 0.477 31 K N 0.954 121.223 120.400 -0.220 0.000 2.280 31 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 31 K C 1.993 178.592 176.600 -0.001 0.000 1.047 31 K CA 1.335 57.508 56.287 -0.189 0.000 0.942 31 K CB -0.187 31.921 32.500 -0.652 0.000 0.739 31 K HN 0.589 nan 8.250 nan 0.000 0.457 32 I N -3.506 117.041 120.570 -0.039 0.000 4.154 32 I HA 0.245 4.415 4.170 -0.001 0.000 0.334 32 I C -0.060 176.054 176.117 -0.006 0.000 1.371 32 I CA -0.518 60.782 61.300 0.000 0.000 1.110 32 I CB 0.334 38.327 38.000 -0.011 0.000 1.085 32 I HN -0.173 nan 8.210 nan 0.000 0.398 33 E N 1.910 122.105 120.200 -0.008 0.000 2.421 33 E HA 0.023 4.372 4.350 -0.001 0.000 0.253 33 E C 0.228 176.843 176.600 0.025 0.000 1.277 33 E CA -0.189 56.214 56.400 0.005 0.000 0.968 33 E CB 0.645 30.342 29.700 -0.005 0.000 1.040 33 E HN 0.118 nan 8.360 nan 0.000 0.512 34 D N 0.302 120.723 120.400 0.035 0.000 2.149 34 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 34 D C 0.580 176.910 176.300 0.051 0.000 1.001 34 D CA 1.581 55.613 54.000 0.053 0.000 0.849 34 D CB -0.163 40.666 40.800 0.047 0.000 0.939 34 D HN 0.325 nan 8.370 nan 0.000 0.449 35 N N -0.617 118.103 118.700 0.035 0.000 2.251 35 N HA 0.233 4.973 4.740 -0.001 0.000 0.217 35 N C 0.299 175.828 175.510 0.031 0.000 1.124 35 N CA -0.201 52.868 53.050 0.032 0.000 0.843 35 N CB 1.153 39.654 38.487 0.022 0.000 1.024 35 N HN 0.000 nan 8.380 nan 0.000 0.501 36 G N -0.238 108.584 108.800 0.037 0.000 2.395 36 G HA2 0.054 4.014 3.960 -0.001 0.000 0.283 36 G HA3 0.054 4.014 3.960 -0.001 0.000 0.283 36 G C 0.337 175.283 174.900 0.076 0.000 1.178 36 G CA -0.547 44.586 45.100 0.055 0.000 0.837 36 G HN 0.245 nan 8.290 nan 0.000 0.518 37 N N 0.464 119.229 118.700 0.110 0.000 2.453 37 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 37 N C 0.567 176.014 175.510 -0.104 0.000 1.041 37 N CA 0.748 53.803 53.050 0.008 0.000 0.900 37 N CB 0.000 38.431 38.487 -0.093 0.000 0.961 37 N HN 0.481 nan 8.380 nan 0.000 0.443 38 F N 0.140 120.125 119.950 0.059 0.000 2.639 38 F HA 0.245 4.771 4.527 -0.000 0.000 0.302 38 F C 0.861 176.592 175.800 -0.114 0.000 1.097 38 F CA -0.385 57.622 58.000 0.011 0.000 1.294 38 F CB 0.326 39.381 39.000 0.092 0.000 1.027 38 F HN -0.215 nan 8.300 nan 0.000 0.550 39 R N 2.158 122.648 120.500 -0.017 0.000 3.701 39 R HA 0.332 4.671 4.340 -0.001 0.000 0.210 39 R C -1.075 175.038 176.300 -0.312 0.000 1.598 39 R CA 0.056 56.063 56.100 -0.155 0.000 1.427 39 R CB -0.539 29.728 30.300 -0.056 0.000 1.339 39 R HN 0.243 nan 8.270 nan 0.000 0.720 40 L N 3.443 124.421 121.223 -0.408 0.000 2.329 40 L HA 0.472 4.811 4.340 -0.001 0.000 0.279 40 L C -0.711 175.933 176.870 -0.376 0.000 1.014 40 L CA -0.910 53.694 54.840 -0.394 0.000 0.814 40 L CB 1.645 43.295 42.059 -0.683 0.000 1.257 40 L HN 0.300 nan 8.230 nan 0.000 0.424 41 F N 3.256 123.190 119.950 -0.026 0.000 2.313 41 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 41 F C 0.185 175.965 175.800 -0.033 0.000 1.109 41 F CA -0.616 57.309 58.000 -0.125 0.000 1.132 41 F CB 1.207 39.857 39.000 -0.583 0.000 1.291 41 F HN 0.238 nan 8.300 nan 0.000 0.496 42 L N 3.471 124.822 121.223 0.213 0.000 2.461 42 L HA 0.135 4.475 4.340 -0.001 0.000 0.272 42 L C 0.817 177.627 176.870 -0.099 0.000 1.197 42 L CA 0.862 55.603 54.840 -0.165 0.000 0.836 42 L CB 0.550 42.466 42.059 -0.238 0.000 1.105 42 L HN 0.687 nan 8.230 nan 0.000 0.477 43 E N 1.905 121.985 120.200 -0.201 0.000 2.354 43 E HA 0.119 4.468 4.350 -0.001 0.000 0.203 43 E C -0.633 175.870 176.600 -0.163 0.000 0.841 43 E CA 0.146 56.460 56.400 -0.143 0.000 1.046 43 E CB 0.681 30.360 29.700 -0.035 0.000 1.040 43 E HN 0.758 nan 8.360 nan 0.000 0.504 44 Q N 0.198 119.902 119.800 -0.160 0.000 2.578 44 Q HA 0.498 4.837 4.340 -0.001 0.000 0.284 44 Q C -1.456 174.500 176.000 -0.073 0.000 0.960 44 Q CA -0.592 55.171 55.803 -0.067 0.000 0.809 44 Q CB 1.388 30.085 28.738 -0.069 0.000 1.462 44 Q HN -0.044 nan 8.270 nan 0.000 0.392 45 I N 1.452 122.065 120.570 0.073 0.000 2.406 45 I HA 0.356 4.526 4.170 -0.001 0.000 0.290 45 I C -0.804 175.391 176.117 0.129 0.000 0.999 45 I CA -0.674 60.651 61.300 0.041 0.000 1.124 45 I CB 1.794 39.826 38.000 0.055 0.000 1.289 45 I HN 0.607 nan 8.210 nan 0.000 0.441 46 H N 6.214 125.265 119.070 -0.032 0.000 2.551 46 H HA 0.413 4.969 4.556 -0.000 0.000 0.321 46 H C -1.150 174.174 175.328 -0.007 0.000 1.028 46 H CA -0.734 55.306 56.048 -0.015 0.000 1.215 46 H CB 1.705 31.455 29.762 -0.019 0.000 1.414 46 H HN 0.262 nan 8.280 nan 0.000 0.480 47 V N 7.678 127.494 119.914 -0.163 0.000 2.432 47 V HA 0.145 4.264 4.120 -0.001 0.000 0.271 47 V C 0.427 176.408 176.094 -0.189 0.000 1.046 47 V CA -0.132 62.097 62.300 -0.119 0.000 0.945 47 V CB 0.798 32.580 31.823 -0.070 0.000 0.992 47 V HN 0.565 nan 8.190 nan 0.000 0.471 48 L N 2.769 123.943 121.223 -0.082 0.000 2.299 48 L HA 0.486 4.825 4.340 -0.001 0.000 0.268 48 L C 1.628 178.498 176.870 0.001 0.000 1.012 48 L CA -0.621 54.185 54.840 -0.056 0.000 0.816 48 L CB 1.259 43.312 42.059 -0.011 0.000 1.355 48 L HN 0.591 nan 8.230 nan 0.000 0.457 49 E N 0.346 120.548 120.200 0.005 0.000 2.097 49 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 49 E C 0.844 177.473 176.600 0.048 0.000 1.000 49 E CA 1.715 58.126 56.400 0.018 0.000 0.804 49 E CB 0.284 29.991 29.700 0.011 0.000 0.740 49 E HN 0.421 nan 8.360 nan 0.000 0.454 50 K N -0.357 120.080 120.400 0.062 0.000 2.501 50 K HA 0.130 4.450 4.320 -0.001 0.000 0.204 50 K C -0.614 176.066 176.600 0.134 0.000 1.067 50 K CA 0.133 56.467 56.287 0.077 0.000 1.060 50 K CB 1.467 33.996 32.500 0.047 0.000 0.873 50 K HN 0.071 nan 8.250 nan 0.000 0.540 51 S N -0.464 115.334 115.700 0.164 0.000 2.643 51 S HA 0.570 5.039 4.470 -0.001 0.000 0.270 51 S C -1.293 173.379 174.600 0.121 0.000 1.166 51 S CA -1.049 57.267 58.200 0.194 0.000 0.815 51 S CB 1.409 64.685 63.200 0.126 0.000 1.139 51 S HN 0.028 nan 8.310 nan 0.000 0.472 52 L N 1.271 122.521 121.223 0.045 0.000 2.385 52 L HA 0.691 5.030 4.340 -0.001 0.000 0.273 52 L C -1.149 175.733 176.870 0.020 0.000 0.990 52 L CA -1.107 53.711 54.840 -0.036 0.000 0.821 52 L CB 2.115 44.056 42.059 -0.197 0.000 1.279 52 L HN 0.579 nan 8.230 nan 0.000 0.412 53 V N 4.536 124.475 119.914 0.042 0.000 2.370 53 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 53 V C 0.047 176.132 176.094 -0.015 0.000 1.029 53 V CA -0.374 61.955 62.300 0.048 0.000 0.870 53 V CB 1.421 33.299 31.823 0.092 0.000 0.984 53 V HN 0.485 nan 8.190 nan 0.000 0.451 54 L N 5.262 126.451 121.223 -0.057 0.000 2.287 54 L HA 0.597 4.936 4.340 -0.001 0.000 0.287 54 L C -0.268 176.449 176.870 -0.255 0.000 1.022 54 L CA -0.766 53.934 54.840 -0.233 0.000 0.814 54 L CB 1.367 43.288 42.059 -0.230 0.000 1.217 54 L HN 0.430 nan 8.230 nan 0.000 0.420 55 K N 3.513 123.690 120.400 -0.371 0.000 2.265 55 K HA 0.654 4.974 4.320 -0.001 0.000 0.267 55 K C -1.037 175.333 176.600 -0.385 0.000 0.994 55 K CA -0.002 56.146 56.287 -0.232 0.000 0.860 55 K CB 1.083 33.504 32.500 -0.132 0.000 1.099 55 K HN 0.173 nan 8.250 nan 0.000 0.448 56 F N 0.882 120.813 119.950 -0.033 0.000 2.618 56 F HA 0.499 5.026 4.527 -0.001 0.000 0.332 56 F C 0.393 176.241 175.800 0.079 0.000 1.061 56 F CA -0.792 57.188 58.000 -0.035 0.000 0.974 56 F CB 1.579 40.507 39.000 -0.119 0.000 1.310 56 F HN 0.597 nan 8.300 nan 0.000 0.491 57 H N -1.170 118.094 119.070 0.322 0.000 2.865 57 H HA 0.952 5.507 4.556 -0.000 0.000 0.372 57 H C -0.488 175.017 175.328 0.294 0.000 1.173 57 H CA -1.322 54.864 56.048 0.230 0.000 1.147 57 H CB 1.970 31.817 29.762 0.141 0.000 1.805 57 H HN 0.870 nan 8.280 nan 0.000 0.553 70 E N 2.600 122.860 120.200 0.099 0.000 2.283 70 E HA 0.452 4.802 4.350 -0.001 0.000 0.278 70 E C -0.834 175.830 176.600 0.107 0.000 1.027 70 E CA -0.332 56.138 56.400 0.116 0.000 0.843 70 E CB 1.621 31.366 29.700 0.074 0.000 1.062 70 E HN 0.600 nan 8.360 nan 0.000 0.401 71 L N 1.540 122.845 121.223 0.136 0.000 2.410 71 L HA 0.329 4.668 4.340 -0.001 0.000 0.270 71 L C -0.804 176.153 176.870 0.145 0.000 0.983 71 L CA -0.338 54.572 54.840 0.117 0.000 0.822 71 L CB 1.895 43.997 42.059 0.073 0.000 1.285 71 L HN 0.354 nan 8.230 nan 0.000 0.409 72 S N 4.716 120.478 115.700 0.104 0.000 2.502 72 S HA 0.710 5.180 4.470 -0.001 0.000 0.304 72 S C -0.739 173.918 174.600 0.095 0.000 1.097 72 S CA -0.552 57.703 58.200 0.091 0.000 1.045 72 S CB 1.866 65.096 63.200 0.050 0.000 1.019 72 S HN 0.516 nan 8.310 nan 0.000 0.481 73 M N 2.642 122.307 119.600 0.109 0.000 2.464 73 M HA 0.516 4.996 4.480 -0.001 0.000 0.308 73 M C -1.399 174.960 176.300 0.099 0.000 1.127 73 M CA -0.728 54.637 55.300 0.108 0.000 0.913 73 M CB 2.155 34.831 32.600 0.126 0.000 1.689 73 M HN 0.306 nan 8.290 nan 0.000 0.445 74 V N 2.406 122.384 119.914 0.106 0.000 2.370 74 V HA 0.657 4.777 4.120 -0.001 0.000 0.283 74 V C -0.201 175.976 176.094 0.138 0.000 1.023 74 V CA -0.736 61.629 62.300 0.107 0.000 0.857 74 V CB 1.296 33.176 31.823 0.096 0.000 0.985 74 V HN 0.894 nan 8.190 nan 0.000 0.443 75 A N 4.182 127.094 122.820 0.153 0.000 2.260 75 A HA 0.639 4.959 4.320 -0.001 0.000 0.314 75 A C -0.369 177.352 177.584 0.229 0.000 1.257 75 A CA -0.611 51.548 52.037 0.205 0.000 0.871 75 A CB 0.282 19.453 19.000 0.285 0.000 1.166 75 A HN 0.754 nan 8.150 nan 0.000 0.522 76 D N 2.134 122.656 120.400 0.203 0.000 2.175 76 D HA 0.242 4.882 4.640 -0.001 0.000 0.248 76 D C -0.220 176.150 176.300 0.117 0.000 1.047 76 D CA -0.135 53.969 54.000 0.174 0.000 0.883 76 D CB 1.330 42.194 40.800 0.106 0.000 1.180 76 D HN 0.463 nan 8.370 nan 0.000 0.438 77 K N 0.692 121.096 120.400 0.006 0.000 2.448 77 K HA 0.108 4.428 4.320 -0.001 0.000 0.278 77 K C 0.980 177.463 176.600 -0.194 0.000 1.009 77 K CA 0.089 56.182 56.287 -0.322 0.000 0.995 77 K CB 0.465 32.812 32.500 -0.256 0.000 0.917 77 K HN 0.473 nan 8.250 nan 0.000 0.481 78 T N -1.121 113.282 114.554 -0.252 0.000 2.902 78 T HA 0.126 4.475 4.350 -0.001 0.000 0.287 78 T C 0.992 175.621 174.700 -0.118 0.000 1.048 78 T CA -0.614 61.409 62.100 -0.128 0.000 0.941 78 T CB 0.634 69.442 68.868 -0.100 0.000 1.432 78 T HN 0.572 nan 8.240 nan 0.000 0.586 79 E N 0.371 120.527 120.200 -0.073 0.000 2.358 79 E HA 0.036 4.386 4.350 -0.001 0.000 0.195 79 E C 0.308 176.867 176.600 -0.068 0.000 1.010 79 E CA 0.330 56.695 56.400 -0.059 0.000 0.856 79 E CB 0.091 29.771 29.700 -0.034 0.000 0.795 79 E HN 0.520 nan 8.360 nan 0.000 0.504 80 K N 0.794 121.142 120.400 -0.087 0.000 2.213 80 K HA 0.583 4.903 4.320 -0.001 0.000 0.270 80 K C -0.431 176.093 176.600 -0.126 0.000 1.002 80 K CA -0.611 55.625 56.287 -0.085 0.000 0.868 80 K CB 1.853 34.313 32.500 -0.066 0.000 1.093 80 K HN -0.197 nan 8.250 nan 0.000 0.454 81 A N 2.181 124.944 122.820 -0.095 0.000 2.565 81 A HA 0.347 4.667 4.320 -0.001 0.000 0.237 81 A C 1.378 178.884 177.584 -0.131 0.000 1.053 81 A CA 0.852 52.830 52.037 -0.097 0.000 0.755 81 A CB -0.864 18.116 19.000 -0.034 0.000 0.980 81 A HN 1.246 nan 8.150 nan 0.000 0.506 82 G N 0.994 109.689 108.800 -0.176 0.000 2.184 82 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 82 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 82 G C 0.128 174.888 174.900 -0.234 0.000 0.975 82 G CA 0.702 45.688 45.100 -0.190 0.000 0.642 82 G HN 1.098 nan 8.290 nan 0.000 0.536 83 E N -0.363 119.627 120.200 -0.351 0.000 2.179 83 E HA 0.679 5.028 4.350 -0.001 0.000 0.275 83 E C -0.836 175.383 176.600 -0.634 0.000 0.945 83 E CA -0.932 55.256 56.400 -0.353 0.000 0.792 83 E CB 0.829 30.398 29.700 -0.219 0.000 1.125 83 E HN 0.253 nan 8.360 nan 0.000 0.397 84 Y N 0.701 120.647 120.300 -0.590 0.000 2.536 84 Y HA 0.356 4.905 4.550 -0.000 0.000 0.347 84 Y C 0.038 175.576 175.900 -0.602 0.000 1.000 84 Y CA -0.685 57.023 58.100 -0.653 0.000 1.051 84 Y CB 2.287 40.144 38.460 -1.004 0.000 1.259 84 Y HN 0.506 nan 8.280 nan 0.000 0.468 85 S N 0.963 116.576 115.700 -0.145 0.000 2.568 85 S HA 0.887 5.356 4.470 -0.001 0.000 0.293 85 S C -1.573 173.053 174.600 0.043 0.000 1.089 85 S CA -0.734 57.397 58.200 -0.115 0.000 0.945 85 S CB 1.912 65.099 63.200 -0.022 0.000 1.077 85 S HN 0.741 nan 8.310 nan 0.000 0.485 86 V N 1.319 121.251 119.914 0.029 0.000 2.924 86 V HA 0.566 4.686 4.120 -0.001 0.000 0.300 86 V C -0.969 175.209 176.094 0.139 0.000 1.227 86 V CA -0.294 62.089 62.300 0.139 0.000 0.954 86 V CB 2.293 34.240 31.823 0.207 0.000 1.055 86 V HN 1.117 nan 8.190 nan 0.000 0.429 87 T N 6.740 121.413 114.554 0.198 0.000 2.729 87 T HA 0.541 4.891 4.350 -0.001 0.000 0.296 87 T C -1.285 173.555 174.700 0.232 0.000 0.928 87 T CA 0.341 62.571 62.100 0.216 0.000 1.045 87 T CB -0.014 68.973 68.868 0.198 0.000 0.902 87 T HN 0.732 nan 8.240 nan 0.000 0.500 88 Y N 3.094 123.433 120.300 0.064 0.000 2.299 88 Y HA 0.288 4.838 4.550 -0.001 0.000 0.318 88 Y C -0.322 175.598 175.900 0.033 0.000 1.205 88 Y CA -1.190 56.906 58.100 -0.007 0.000 1.106 88 Y CB 1.039 39.439 38.460 -0.099 0.000 1.246 88 Y HN 0.658 nan 8.280 nan 0.000 0.415 89 D N 4.050 124.099 120.400 -0.585 0.000 2.704 89 D HA 0.045 4.685 4.640 -0.001 0.000 0.232 89 D C 0.313 176.643 176.300 0.050 0.000 1.183 89 D CA 2.876 56.685 54.000 -0.318 0.000 0.647 89 D CB -0.908 39.605 40.800 -0.479 0.000 1.013 89 D HN 1.552 nan 8.370 nan 0.000 0.415 90 G N -0.535 108.303 108.800 0.064 0.000 2.409 90 G HA2 0.055 4.015 3.960 -0.001 0.000 0.421 90 G HA3 0.055 4.015 3.960 -0.001 0.000 0.421 90 G C -0.928 174.097 174.900 0.208 0.000 1.259 90 G CA -0.471 44.714 45.100 0.142 0.000 1.011 90 G HN 0.660 nan 8.290 nan 0.000 0.497 91 F N 2.649 122.630 119.950 0.051 0.000 2.404 91 F HA 0.669 5.196 4.527 -0.001 0.000 0.354 91 F C -0.036 175.790 175.800 0.042 0.000 1.122 91 F CA -1.280 56.750 58.000 0.050 0.000 1.080 91 F CB 0.914 39.928 39.000 0.023 0.000 1.131 91 F HN 0.463 nan 8.300 nan 0.000 0.471 92 N N 3.669 122.036 118.700 -0.556 0.000 2.362 92 N HA 0.383 5.123 4.740 -0.001 0.000 0.298 92 N C -1.024 174.108 175.510 -0.631 0.000 1.048 92 N CA -0.414 52.374 53.050 -0.437 0.000 0.858 92 N CB 2.109 40.567 38.487 -0.049 0.000 1.218 92 N HN 0.634 nan 8.380 nan 0.000 0.488 93 T N -1.164 113.138 114.554 -0.420 0.000 2.863 93 T HA 0.776 5.126 4.350 -0.001 0.000 0.285 93 T C -0.533 174.136 174.700 -0.052 0.000 1.009 93 T CA -0.763 61.171 62.100 -0.278 0.000 0.989 93 T CB 0.795 69.524 68.868 -0.232 0.000 1.004 93 T HN 0.428 nan 8.240 nan 0.000 0.455 94 F N -0.495 119.407 119.950 -0.079 0.000 2.626 94 F HA 0.877 5.404 4.527 -0.000 0.000 0.311 94 F C -0.463 175.361 175.800 0.039 0.000 1.088 94 F CA -0.963 57.011 58.000 -0.043 0.000 0.949 94 F CB 1.534 40.506 39.000 -0.047 0.000 1.322 94 F HN 0.891 nan 8.300 nan 0.000 0.461 95 T N -0.997 113.719 114.554 0.270 0.000 2.864 95 T HA 0.736 5.086 4.350 -0.001 0.000 0.289 95 T C -1.033 173.801 174.700 0.224 0.000 1.082 95 T CA -0.840 61.363 62.100 0.171 0.000 1.009 95 T CB 1.917 70.822 68.868 0.062 0.000 1.234 95 T HN 0.737 nan 8.240 nan 0.000 0.526 96 I N 2.510 123.122 120.570 0.071 0.000 2.503 96 I HA 0.298 4.468 4.170 -0.001 0.000 0.277 96 I C -1.668 174.437 176.117 -0.020 0.000 1.078 96 I CA -2.586 58.732 61.300 0.031 0.000 1.184 96 I CB 2.014 39.998 38.000 -0.027 0.000 1.353 96 I HN 0.503 nan 8.210 nan 0.000 0.490 97 P HA -0.126 nan 4.420 nan 0.000 0.220 97 P C 0.293 177.631 177.300 0.064 0.000 1.148 97 P CA 1.221 64.348 63.100 0.046 0.000 0.803 97 P CB 0.322 32.069 31.700 0.078 0.000 0.782 98 K N -1.289 119.179 120.400 0.113 0.000 2.571 98 K HA 0.524 4.844 4.320 -0.001 0.000 0.252 98 K C -1.521 175.188 176.600 0.181 0.000 0.956 98 K CA -0.392 56.000 56.287 0.175 0.000 0.822 98 K CB 1.492 34.166 32.500 0.289 0.000 1.286 98 K HN -0.239 nan 8.250 nan 0.000 0.439 99 T N 1.251 115.757 114.554 -0.080 0.000 2.923 99 T HA 0.351 4.700 4.350 -0.001 0.000 0.311 99 T C -0.935 173.300 174.700 -0.775 0.000 1.183 99 T CA -0.526 61.287 62.100 -0.478 0.000 1.020 99 T CB 0.886 69.561 68.868 -0.321 0.000 1.165 99 T HN 0.648 nan 8.240 nan 0.000 0.482 100 D N 1.867 121.608 120.400 -1.098 0.000 2.395 100 D HA 0.100 4.740 4.640 -0.001 0.000 0.213 100 D C 0.599 176.737 176.300 -0.270 0.000 1.110 100 D CA -0.120 53.509 54.000 -0.618 0.000 0.835 100 D CB -0.299 40.233 40.800 -0.448 0.000 0.965 100 D HN 0.651 nan 8.370 nan 0.000 0.505 101 Y N 0.123 120.394 120.300 -0.048 0.000 2.884 101 Y HA -0.328 4.222 4.550 -0.001 0.000 0.483 101 Y C 1.248 177.202 175.900 0.090 0.000 1.209 101 Y CA 1.550 59.720 58.100 0.117 0.000 2.681 101 Y CB -1.652 36.831 38.460 0.038 0.000 0.894 101 Y HN 0.186 nan 8.280 nan 0.000 0.529 102 D N -0.718 119.769 120.400 0.145 0.000 2.366 102 D HA 0.098 4.737 4.640 -0.001 0.000 0.205 102 D C 1.438 177.749 176.300 0.019 0.000 1.022 102 D CA 0.849 54.875 54.000 0.044 0.000 0.868 102 D CB 0.025 40.855 40.800 0.050 0.000 0.953 102 D HN 0.573 nan 8.370 nan 0.000 0.514 103 N N -0.568 118.184 118.700 0.087 0.000 2.804 103 N HA 0.070 4.810 4.740 -0.001 0.000 0.250 103 N C 0.127 175.878 175.510 0.401 0.000 1.024 103 N CA 0.163 53.326 53.050 0.189 0.000 0.995 103 N CB 1.327 39.972 38.487 0.262 0.000 1.690 103 N HN 0.124 nan 8.380 nan 0.000 0.515 104 F N 0.346 120.513 119.950 0.361 0.000 2.603 104 F HA 0.772 5.298 4.527 -0.001 0.000 0.317 104 F C -1.240 174.713 175.800 0.256 0.000 1.066 104 F CA -1.170 57.043 58.000 0.355 0.000 0.941 104 F CB 1.469 40.564 39.000 0.158 0.000 1.291 104 F HN -0.202 nan 8.300 nan 0.000 0.472 105 L N 3.479 124.862 121.223 0.268 0.000 2.470 105 L HA 0.604 4.944 4.340 -0.001 0.000 0.268 105 L C -1.752 175.229 176.870 0.185 0.000 0.964 105 L CA -0.700 54.110 54.840 -0.051 0.000 0.839 105 L CB 1.988 43.576 42.059 -0.784 0.000 1.276 105 L HN 0.848 nan 8.230 nan 0.000 0.403 106 M N 4.934 124.684 119.600 0.249 0.000 2.167 106 M HA 0.647 5.127 4.480 -0.001 0.000 0.333 106 M C -0.401 176.028 176.300 0.215 0.000 1.030 106 M CA -0.418 55.045 55.300 0.272 0.000 0.963 106 M CB 1.866 34.681 32.600 0.359 0.000 1.589 106 M HN 0.657 nan 8.290 nan 0.000 0.431 107 A N 2.371 125.336 122.820 0.241 0.000 2.337 107 A HA 0.622 4.942 4.320 -0.001 0.000 0.329 107 A C -1.409 176.293 177.584 0.197 0.000 1.146 107 A CA -0.547 51.601 52.037 0.186 0.000 0.800 107 A CB 0.921 19.984 19.000 0.105 0.000 1.220 107 A HN 0.909 nan 8.150 nan 0.000 0.472 108 H N 2.615 121.719 119.070 0.057 0.000 2.589 108 H HA 0.617 5.173 4.556 -0.000 0.000 0.335 108 H C -1.992 173.355 175.328 0.032 0.000 1.019 108 H CA -0.385 55.640 56.048 -0.038 0.000 1.213 108 H CB 1.272 30.924 29.762 -0.183 0.000 1.472 108 H HN 0.665 nan 8.280 nan 0.000 0.508 109 L N 6.453 127.405 121.223 -0.453 0.000 2.365 109 L HA 0.444 4.783 4.340 -0.001 0.000 0.273 109 L C -1.465 175.098 176.870 -0.513 0.000 1.000 109 L CA -0.839 53.817 54.840 -0.306 0.000 0.819 109 L CB 1.479 43.456 42.059 -0.137 0.000 1.284 109 L HN 0.534 nan 8.230 nan 0.000 0.418 110 I N 4.498 124.840 120.570 -0.380 0.000 2.362 110 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 110 I C -0.342 175.520 176.117 -0.426 0.000 0.994 110 I CA -0.319 60.748 61.300 -0.388 0.000 1.158 110 I CB 1.321 39.190 38.000 -0.218 0.000 1.315 110 I HN 0.675 nan 8.210 nan 0.000 0.451 111 N N 5.766 124.052 118.700 -0.690 0.000 2.443 111 N HA 0.321 5.060 4.740 -0.001 0.000 0.295 111 N C -0.969 174.323 175.510 -0.363 0.000 1.076 111 N CA -0.224 52.451 53.050 -0.625 0.000 0.919 111 N CB 1.804 39.572 38.487 -1.198 0.000 1.176 111 N HN 0.550 nan 8.380 nan 0.000 0.487 112 E N 2.004 122.142 120.200 -0.103 0.000 2.216 112 E HA 0.277 4.627 4.350 -0.001 0.000 0.260 112 E C -1.164 175.488 176.600 0.087 0.000 0.880 112 E CA -0.596 55.819 56.400 0.025 0.000 0.765 112 E CB 2.226 31.998 29.700 0.120 0.000 1.174 112 E HN 0.393 nan 8.360 nan 0.000 0.417 113 K N 2.830 123.280 120.400 0.084 0.000 2.513 113 K HA 0.162 4.482 4.320 -0.001 0.000 0.251 113 K C -1.143 175.503 176.600 0.076 0.000 0.939 113 K CA -0.517 55.828 56.287 0.097 0.000 0.793 113 K CB 1.085 33.662 32.500 0.129 0.000 1.241 113 K HN 0.403 nan 8.250 nan 0.000 0.431 114 D N 2.942 123.376 120.400 0.058 0.000 2.751 114 D HA -0.198 4.442 4.640 -0.001 0.000 0.233 114 D C 0.637 176.960 176.300 0.038 0.000 1.149 114 D CA 1.915 55.940 54.000 0.042 0.000 0.682 114 D CB -1.158 39.666 40.800 0.040 0.000 1.068 114 D HN 1.093 nan 8.370 nan 0.000 0.429 115 G N -0.730 108.093 108.800 0.038 0.000 2.184 115 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.264 115 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.264 115 G C 0.274 175.196 174.900 0.037 0.000 0.975 115 G CA 0.865 45.984 45.100 0.032 0.000 0.642 115 G HN 0.534 nan 8.290 nan 0.000 0.536 116 E N -0.811 119.418 120.200 0.049 0.000 2.446 116 E HA 0.726 5.075 4.350 -0.001 0.000 0.251 116 E C -0.270 176.363 176.600 0.057 0.000 1.087 116 E CA -0.236 56.199 56.400 0.057 0.000 0.937 116 E CB 1.677 31.421 29.700 0.073 0.000 1.254 116 E HN 0.112 nan 8.360 nan 0.000 0.479 117 T N 0.016 114.609 114.554 0.066 0.000 2.853 117 T HA 0.588 4.938 4.350 -0.001 0.000 0.311 117 T C -1.971 172.792 174.700 0.104 0.000 1.307 117 T CA -0.706 61.405 62.100 0.019 0.000 1.019 117 T CB 0.714 69.575 68.868 -0.011 0.000 1.264 117 T HN 0.454 nan 8.240 nan 0.000 0.497 118 F N 0.290 120.189 119.950 -0.086 0.000 2.686 118 F HA 0.731 5.258 4.527 -0.001 0.000 0.311 118 F C -1.169 174.545 175.800 -0.142 0.000 1.128 118 F CA -1.189 56.745 58.000 -0.109 0.000 0.946 118 F CB 1.281 40.195 39.000 -0.143 0.000 1.336 118 F HN 0.461 nan 8.300 nan 0.000 0.457 119 Q N 2.811 122.655 119.800 0.074 0.000 2.241 119 Q HA 0.572 4.912 4.340 -0.001 0.000 0.254 119 Q C -1.443 174.595 176.000 0.064 0.000 0.917 119 Q CA -1.054 54.714 55.803 -0.060 0.000 0.919 119 Q CB 2.509 31.278 28.738 0.051 0.000 1.237 119 Q HN 0.669 nan 8.270 nan 0.000 0.434 120 L N 3.407 124.562 121.223 -0.112 0.000 2.386 120 L HA 0.589 4.929 4.340 -0.001 0.000 0.271 120 L C -1.450 175.400 176.870 -0.033 0.000 0.993 120 L CA -0.538 54.302 54.840 -0.001 0.000 0.819 120 L CB 1.850 43.919 42.059 0.018 0.000 1.294 120 L HN 0.783 nan 8.230 nan 0.000 0.414 121 M N 3.789 123.431 119.600 0.068 0.000 2.393 121 M HA 0.582 5.062 4.480 -0.001 0.000 0.316 121 M C 0.055 176.520 176.300 0.274 0.000 1.087 121 M CA -0.603 54.794 55.300 0.162 0.000 0.937 121 M CB 2.060 34.714 32.600 0.089 0.000 1.668 121 M HN 0.733 nan 8.290 nan 0.000 0.438 122 G N 2.174 111.115 108.800 0.235 0.000 2.542 122 G HA2 0.691 4.651 3.960 -0.001 0.000 0.311 122 G HA3 0.691 4.651 3.960 -0.001 0.000 0.311 122 G C -2.184 172.408 174.900 -0.515 0.000 1.298 122 G CA -0.491 44.510 45.100 -0.165 0.000 0.973 122 G HN 0.576 nan 8.290 nan 0.000 0.487 123 L N 1.797 122.327 121.223 -1.155 0.000 2.305 123 L HA 0.737 5.077 4.340 -0.001 0.000 0.284 123 L C -1.526 174.817 176.870 -0.878 0.000 1.013 123 L CA -1.134 53.071 54.840 -1.058 0.000 0.819 123 L CB 0.742 41.904 42.059 -1.495 0.000 1.227 123 L HN 0.501 nan 8.230 nan 0.000 0.417 124 Y N 3.019 123.248 120.300 -0.118 0.000 2.468 124 Y HA 0.815 5.365 4.550 -0.001 0.000 0.342 124 Y C 0.700 176.801 175.900 0.335 0.000 1.021 124 Y CA -0.678 57.455 58.100 0.056 0.000 1.079 124 Y CB 2.287 40.684 38.460 -0.104 0.000 1.226 124 Y HN 0.690 nan 8.280 nan 0.000 0.460 125 G N 1.431 110.599 108.800 0.613 0.000 2.524 125 G HA2 0.390 4.350 3.960 -0.001 0.000 0.310 125 G HA3 0.390 4.350 3.960 -0.001 0.000 0.310 125 G C 0.086 175.278 174.900 0.486 0.000 1.279 125 G CA -0.816 44.611 45.100 0.546 0.000 0.974 125 G HN 0.500 nan 8.290 nan 0.000 0.484 126 R N 0.153 120.732 120.500 0.131 0.000 2.115 126 R HA 0.029 4.368 4.340 -0.001 0.000 0.230 126 R C 0.809 177.145 176.300 0.061 0.000 1.111 126 R CA 0.859 56.855 56.100 -0.173 0.000 0.976 126 R CB -0.044 30.069 30.300 -0.311 0.000 0.870 126 R HN 0.679 nan 8.270 nan 0.000 0.445 127 E N -0.242 119.983 120.200 0.041 0.000 2.239 127 E HA 0.167 4.517 4.350 -0.001 0.000 0.261 127 E C -1.963 174.473 176.600 -0.274 0.000 1.016 127 E CA -2.025 54.318 56.400 -0.095 0.000 0.882 127 E CB 0.744 30.406 29.700 -0.064 0.000 1.190 127 E HN -0.162 nan 8.360 nan 0.000 0.415 128 P HA -0.016 nan 4.420 nan 0.000 0.239 128 P C -0.637 176.596 177.300 -0.111 0.000 1.184 128 P CA 1.112 63.947 63.100 -0.441 0.000 0.760 128 P CB 0.286 31.773 31.700 -0.355 0.000 0.884 129 D N -2.044 118.319 120.400 -0.061 0.000 2.643 129 D HA 0.488 5.127 4.640 -0.001 0.000 0.283 129 D C -1.305 175.006 176.300 0.019 0.000 1.242 129 D CA -0.518 53.477 54.000 -0.008 0.000 0.863 129 D CB 1.105 41.898 40.800 -0.013 0.000 1.382 129 D HN -0.247 nan 8.370 nan 0.000 0.444 130 L N 0.333 121.569 121.223 0.022 0.000 2.359 130 L HA 0.490 4.829 4.340 -0.001 0.000 0.256 130 L C 0.195 177.077 176.870 0.020 0.000 1.026 130 L CA -0.970 53.893 54.840 0.038 0.000 0.828 130 L CB 2.037 44.120 42.059 0.040 0.000 1.406 130 L HN 0.521 nan 8.230 nan 0.000 0.413 131 S N -0.759 114.957 115.700 0.027 0.000 2.579 131 S HA 0.026 4.495 4.470 -0.001 0.000 0.275 131 S C 1.197 175.799 174.600 0.003 0.000 1.345 131 S CA -0.026 58.184 58.200 0.017 0.000 1.031 131 S CB 1.266 64.480 63.200 0.025 0.000 0.892 131 S HN 0.763 nan 8.310 nan 0.000 0.529 132 S N 1.162 116.864 115.700 0.004 0.000 2.383 132 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 132 S C 1.112 175.710 174.600 -0.004 0.000 1.030 132 S CA 1.515 59.715 58.200 0.002 0.000 1.002 132 S CB -0.920 62.283 63.200 0.005 0.000 0.829 132 S HN 0.784 nan 8.310 nan 0.000 0.467 133 D N 1.882 122.279 120.400 -0.005 0.000 2.104 133 D HA -0.006 4.633 4.640 -0.001 0.000 0.194 133 D C 1.898 178.172 176.300 -0.044 0.000 0.994 133 D CA 1.322 55.314 54.000 -0.014 0.000 0.830 133 D CB -0.454 40.344 40.800 -0.003 0.000 0.959 133 D HN 0.481 nan 8.370 nan 0.000 0.452 134 I N 0.710 121.242 120.570 -0.063 0.000 2.252 134 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 134 I C 2.201 178.251 176.117 -0.112 0.000 1.102 134 I CA 1.001 62.206 61.300 -0.159 0.000 1.385 134 I CB -0.113 37.785 38.000 -0.170 0.000 1.064 134 I HN -0.040 nan 8.210 nan 0.000 0.414 135 K N 0.387 120.761 120.400 -0.044 0.000 2.103 135 K HA -0.253 4.067 4.320 -0.001 0.000 0.207 135 K C 2.035 178.672 176.600 0.060 0.000 1.048 135 K CA 1.589 57.885 56.287 0.015 0.000 0.930 135 K CB -0.172 32.335 32.500 0.011 0.000 0.716 135 K HN 0.174 nan 8.250 nan 0.000 0.444 136 E N 1.524 121.732 120.200 0.015 0.000 2.072 136 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 136 E C 1.829 178.428 176.600 -0.002 0.000 0.985 136 E CA 1.295 57.700 56.400 0.009 0.000 0.801 136 E CB 0.063 29.760 29.700 -0.004 0.000 0.750 136 E HN 0.146 nan 8.360 nan 0.000 0.452 137 R N -0.812 119.671 120.500 -0.029 0.000 2.105 137 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 137 R C 2.262 178.558 176.300 -0.006 0.000 1.135 137 R CA 1.409 57.479 56.100 -0.049 0.000 0.967 137 R CB -0.547 29.674 30.300 -0.131 0.000 0.861 137 R HN 0.253 nan 8.270 nan 0.000 0.442 138 F N 1.347 121.216 119.950 -0.135 0.000 2.146 138 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 138 F C 2.279 178.048 175.800 -0.051 0.000 1.096 138 F CA 1.164 59.106 58.000 -0.097 0.000 1.275 138 F CB -0.395 38.541 39.000 -0.107 0.000 1.008 138 F HN -0.031 nan 8.300 nan 0.000 0.480 139 A N -0.010 122.776 122.820 -0.055 0.000 1.933 139 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 139 A C 2.138 179.635 177.584 -0.145 0.000 1.175 139 A CA 1.596 53.556 52.037 -0.128 0.000 0.628 139 A CB -0.674 18.311 19.000 -0.027 0.000 0.814 139 A HN 0.481 nan 8.150 nan 0.000 0.444 140 Q N -0.917 118.825 119.800 -0.097 0.000 2.084 140 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 140 Q C 2.105 178.046 176.000 -0.098 0.000 0.978 140 Q CA 1.385 57.140 55.803 -0.081 0.000 0.844 140 Q CB -0.646 28.061 28.738 -0.051 0.000 0.898 140 Q HN 0.608 nan 8.270 nan 0.000 0.426 141 L N 0.283 121.432 121.223 -0.124 0.000 2.056 141 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 141 L C 2.291 179.114 176.870 -0.079 0.000 1.078 141 L CA 1.518 56.309 54.840 -0.083 0.000 0.749 141 L CB -0.599 41.417 42.059 -0.072 0.000 0.901 141 L HN 0.165 nan 8.230 nan 0.000 0.433 142 C N -0.364 118.764 119.300 -0.287 0.000 2.429 142 C HA -0.180 4.279 4.460 -0.001 0.000 0.277 142 C C 2.703 177.645 174.990 -0.079 0.000 1.262 142 C CA 1.131 60.012 59.018 -0.229 0.000 1.733 142 C CB -0.929 26.588 27.740 -0.371 0.000 2.010 142 C HN 0.676 nan 8.230 nan 0.000 0.483 143 E N 0.977 121.119 120.200 -0.096 0.000 2.085 143 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 143 E C 1.861 178.417 176.600 -0.073 0.000 0.994 143 E CA 1.317 57.676 56.400 -0.068 0.000 0.801 143 E CB -0.163 29.497 29.700 -0.068 0.000 0.743 143 E HN 0.649 nan 8.360 nan 0.000 0.453 144 E N -0.724 119.418 120.200 -0.097 0.000 2.265 144 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 144 E C 1.193 177.591 176.600 -0.336 0.000 0.996 144 E CA 0.657 56.938 56.400 -0.198 0.000 0.832 144 E CB 0.018 29.581 29.700 -0.229 0.000 0.756 144 E HN 0.447 nan 8.360 nan 0.000 0.491 145 H N -1.130 117.876 119.070 -0.107 0.000 2.542 145 H HA 0.188 4.744 4.556 -0.000 0.000 0.283 145 H C 0.948 176.251 175.328 -0.042 0.000 1.059 145 H CA 0.557 56.552 56.048 -0.089 0.000 1.162 145 H CB 1.126 30.823 29.762 -0.107 0.000 1.539 145 H HN 0.259 nan 8.280 nan 0.000 0.543 146 G N 1.829 110.639 108.800 0.016 0.000 2.176 146 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 146 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 146 G C 0.083 174.994 174.900 0.018 0.000 1.024 146 G CA 0.022 45.127 45.100 0.009 0.000 0.755 146 G HN 0.360 nan 8.290 nan 0.000 0.507 147 I N 0.860 121.437 120.570 0.012 0.000 2.330 147 I HA 0.373 4.543 4.170 -0.001 0.000 0.289 147 I C 0.972 177.072 176.117 -0.029 0.000 1.001 147 I CA -0.933 60.364 61.300 -0.005 0.000 1.193 147 I CB 1.136 39.129 38.000 -0.010 0.000 1.345 147 I HN -0.033 nan 8.210 nan 0.000 0.461 148 L N 6.352 127.563 121.223 -0.021 0.000 2.461 148 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 148 L C 1.687 178.542 176.870 -0.025 0.000 1.197 148 L CA -0.095 54.731 54.840 -0.023 0.000 0.836 148 L CB 0.351 42.401 42.059 -0.015 0.000 1.105 148 L HN 0.604 nan 8.230 nan 0.000 0.477 149 R N 1.066 121.552 120.500 -0.024 0.000 2.139 149 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 149 R C 1.819 178.117 176.300 -0.004 0.000 1.145 149 R CA 1.795 57.886 56.100 -0.015 0.000 0.976 149 R CB -0.209 30.085 30.300 -0.010 0.000 0.866 149 R HN 0.751 nan 8.270 nan 0.000 0.449 150 E N 0.248 120.445 120.200 -0.006 0.000 2.409 150 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 150 E C 0.445 177.043 176.600 -0.003 0.000 1.024 150 E CA 1.122 57.521 56.400 -0.003 0.000 0.861 150 E CB -0.169 29.527 29.700 -0.005 0.000 0.788 150 E HN 0.471 nan 8.360 nan 0.000 0.521 151 N N 0.464 119.160 118.700 -0.006 0.000 2.251 151 N HA 0.245 4.985 4.740 -0.001 0.000 0.217 151 N C -0.673 174.840 175.510 0.006 0.000 1.124 151 N CA -0.253 52.793 53.050 -0.007 0.000 0.843 151 N CB 0.562 39.041 38.487 -0.014 0.000 1.024 151 N HN 0.122 nan 8.380 nan 0.000 0.501 152 I N 1.740 122.321 120.570 0.018 0.000 2.362 152 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 152 I C -0.598 175.550 176.117 0.051 0.000 0.994 152 I CA -0.586 60.747 61.300 0.054 0.000 1.158 152 I CB 1.601 39.640 38.000 0.064 0.000 1.315 152 I HN -0.127 nan 8.210 nan 0.000 0.451 153 I N 5.110 125.711 120.570 0.051 0.000 2.382 153 I HA 0.208 4.378 4.170 -0.001 0.000 0.285 153 I C -0.357 175.774 176.117 0.025 0.000 1.007 153 I CA -0.595 60.724 61.300 0.031 0.000 1.142 153 I CB 1.491 39.502 38.000 0.017 0.000 1.289 153 I HN 0.498 nan 8.210 nan 0.000 0.453 154 D N 7.221 127.638 120.400 0.028 0.000 2.343 154 D HA 0.172 4.812 4.640 -0.001 0.000 0.255 154 D C 0.313 176.635 176.300 0.037 0.000 1.187 154 D CA 0.213 54.224 54.000 0.018 0.000 0.875 154 D CB 1.320 42.133 40.800 0.021 0.000 1.136 154 D HN 0.499 nan 8.370 nan 0.000 0.469 155 L N 3.036 124.287 121.223 0.045 0.000 2.769 155 L HA 0.017 4.357 4.340 -0.001 0.000 0.240 155 L C 2.118 179.088 176.870 0.167 0.000 1.163 155 L CA -0.115 54.804 54.840 0.133 0.000 0.962 155 L CB 0.123 42.275 42.059 0.155 0.000 1.258 155 L HN 0.340 nan 8.230 nan 0.000 0.513 156 S N 0.006 115.760 115.700 0.091 0.000 2.447 156 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 156 S C 1.600 176.236 174.600 0.060 0.000 1.006 156 S CA 1.098 59.343 58.200 0.074 0.000 0.957 156 S CB -0.351 62.870 63.200 0.034 0.000 0.773 156 S HN 0.645 nan 8.310 nan 0.000 0.507 157 N N 2.235 120.970 118.700 0.060 0.000 2.373 157 N HA 0.242 4.982 4.740 -0.001 0.000 0.181 157 N C 0.616 176.153 175.510 0.046 0.000 1.082 157 N CA 0.517 53.593 53.050 0.042 0.000 0.885 157 N CB -0.332 38.177 38.487 0.036 0.000 0.977 157 N HN 0.526 nan 8.380 nan 0.000 0.462 158 A N 0.000 122.868 122.820 0.081 0.000 2.254 158 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 158 A CA 0.000 52.081 52.037 0.073 0.000 0.836 158 A CB 0.000 19.117 19.000 0.194 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486