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 1y17_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcSSSWSSYE GHcYKAFKQS KTWADAESFc TKQVNGGHLV SIESSGEADF DATA SEQUENCE VAHLIAQKIK SAKIHVWIGL RAQNKEKQCS IEWSDGSSIS YENWIEEESK DATA SEQUENCE KcLGVHKATG FRKWENFYcE QRDPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 c N 0.673 119.286 118.600 0.023 0.000 2.779 2 c HA 0.624 5.197 4.570 0.005 0.000 0.314 2 c C 0.806 174.905 174.090 0.015 0.000 1.231 2 c CA -0.538 55.802 56.329 0.019 0.000 1.652 2 c CB 1.653 44.255 42.510 0.153 0.000 2.198 2 c HN 0.581 nan 8.230 nan 0.000 0.483 3 S N 1.028 116.676 115.700 -0.087 0.000 2.576 3 S HA 0.121 4.594 4.470 0.005 0.000 0.272 3 S C 0.334 175.037 174.600 0.172 0.000 1.352 3 S CA -0.070 58.105 58.200 -0.042 0.000 1.021 3 S CB 0.480 63.536 63.200 -0.239 0.000 0.887 3 S HN 0.863 nan 8.310 nan 0.000 0.542 4 S N 1.425 117.215 115.700 0.150 0.000 2.546 4 S HA 0.216 4.689 4.470 0.005 0.000 0.290 4 S C 0.985 175.737 174.600 0.253 0.000 1.290 4 S CA 0.577 58.873 58.200 0.161 0.000 1.069 4 S CB -0.616 62.645 63.200 0.102 0.000 0.846 4 S HN 1.766 nan 8.310 nan 0.000 0.495 5 S N 2.078 117.883 115.700 0.175 0.000 2.659 5 S HA -0.155 4.318 4.470 0.005 0.000 0.264 5 S C -0.331 174.279 174.600 0.017 0.000 1.310 5 S CA 0.757 58.998 58.200 0.069 0.000 1.262 5 S CB -2.465 60.734 63.200 -0.001 0.000 1.548 5 S HN 0.680 nan 8.310 nan 0.000 0.657 6 W N 2.256 123.570 121.300 0.023 0.000 2.512 6 W HA 0.789 5.452 4.660 0.004 0.000 0.335 6 W C 0.430 177.020 176.519 0.117 0.000 1.088 6 W CA -0.283 57.101 57.345 0.065 0.000 1.236 6 W CB 1.576 31.081 29.460 0.074 0.000 1.307 6 W HN 0.202 nan 8.180 nan 0.000 0.567 7 S N 1.140 117.071 115.700 0.385 0.000 2.549 7 S HA 0.634 5.107 4.470 0.005 0.000 0.297 7 S C -0.272 174.643 174.600 0.525 0.000 1.115 7 S CA -0.865 57.578 58.200 0.404 0.000 1.059 7 S CB 1.302 64.744 63.200 0.403 0.000 1.046 7 S HN 0.371 nan 8.310 nan 0.000 0.506 8 S N 1.549 117.481 115.700 0.387 0.000 2.578 8 S HA 0.780 5.253 4.470 0.005 0.000 0.301 8 S C -1.311 173.358 174.600 0.115 0.000 1.091 8 S CA -0.669 57.716 58.200 0.308 0.000 1.032 8 S CB 1.208 64.518 63.200 0.184 0.000 1.064 8 S HN 0.746 nan 8.310 nan 0.000 0.508 9 Y N 0.846 121.103 120.300 -0.073 0.000 2.333 9 Y HA 0.274 4.826 4.550 0.005 0.000 0.319 9 Y C -0.629 175.256 175.900 -0.025 0.000 1.200 9 Y CA -0.506 57.367 58.100 -0.378 0.000 1.084 9 Y CB 0.926 38.544 38.460 -1.404 0.000 1.268 9 Y HN 0.945 nan 8.280 nan 0.000 0.422 10 E N 4.250 124.080 120.200 -0.617 0.000 2.269 10 E HA -0.245 4.107 4.350 0.005 0.000 0.223 10 E C 1.018 177.613 176.600 -0.009 0.000 1.244 10 E CA 1.513 57.678 56.400 -0.391 0.000 0.713 10 E CB -1.493 27.865 29.700 -0.570 0.000 1.178 10 E HN 1.551 nan 8.360 nan 0.000 0.370 11 G N -0.121 108.686 108.800 0.012 0.000 2.148 11 G HA2 -0.331 3.632 3.960 0.005 0.000 0.254 11 G HA3 -0.331 3.632 3.960 0.005 0.000 0.254 11 G C -0.019 174.870 174.900 -0.018 0.000 0.981 11 G CA 0.939 46.053 45.100 0.023 0.000 0.670 11 G HN 0.544 nan 8.290 nan 0.000 0.528 12 H N -1.455 117.641 119.070 0.043 0.000 2.771 12 H HA 0.730 5.289 4.556 0.005 0.000 0.367 12 H C -0.214 175.148 175.328 0.056 0.000 1.172 12 H CA -0.274 55.769 56.048 -0.008 0.000 1.186 12 H CB 1.724 31.428 29.762 -0.097 0.000 1.790 12 H HN 0.286 nan 8.280 nan 0.000 0.556 13 c N 2.619 121.240 118.600 0.034 0.000 2.379 13 c HA 0.526 5.099 4.570 0.005 0.000 0.323 13 c C -0.934 173.328 174.090 0.286 0.000 1.262 13 c CA -0.846 55.635 56.329 0.253 0.000 1.581 13 c CB -0.996 41.609 42.510 0.158 0.000 2.221 13 c HN 0.599 nan 8.230 nan 0.000 0.497 14 Y N 1.206 121.836 120.300 0.549 0.000 2.549 14 Y HA 0.751 5.303 4.550 0.004 0.000 0.339 14 Y C 0.119 176.101 175.900 0.136 0.000 1.053 14 Y CA -1.029 57.334 58.100 0.439 0.000 1.105 14 Y CB 1.331 40.048 38.460 0.429 0.000 1.258 14 Y HN 0.516 nan 8.280 nan 0.000 0.478 15 K N 0.887 121.267 120.400 -0.033 0.000 2.587 15 K HA 0.756 5.078 4.320 0.005 0.000 0.256 15 K C -1.819 174.498 176.600 -0.471 0.000 0.974 15 K CA -0.274 55.637 56.287 -0.627 0.000 0.855 15 K CB 1.185 32.574 32.500 -1.851 0.000 1.292 15 K HN 0.770 nan 8.250 nan 0.000 0.444 16 A N 4.062 126.568 122.820 -0.524 0.000 2.309 16 A HA 0.767 5.089 4.320 0.005 0.000 0.298 16 A C -1.169 175.981 177.584 -0.723 0.000 1.165 16 A CA -0.270 51.494 52.037 -0.455 0.000 0.821 16 A CB 0.015 18.788 19.000 -0.377 0.000 1.102 16 A HN 0.507 nan 8.150 nan 0.000 0.500 17 F N 0.974 120.548 119.950 -0.628 0.000 2.520 17 F HA 0.402 4.931 4.527 0.004 0.000 0.322 17 F C 1.125 176.564 175.800 -0.601 0.000 1.103 17 F CA -0.571 57.032 58.000 -0.662 0.000 0.926 17 F CB 2.566 40.980 39.000 -0.975 0.000 1.154 17 F HN 0.692 nan 8.300 nan 0.000 0.453 18 K N 0.880 121.141 120.400 -0.232 0.000 2.243 18 K HA -0.014 4.308 4.320 0.005 0.000 0.201 18 K C 0.220 176.737 176.600 -0.138 0.000 1.051 18 K CA 0.254 56.427 56.287 -0.190 0.000 0.970 18 K CB 0.038 32.451 32.500 -0.145 0.000 0.755 18 K HN 0.649 nan 8.250 nan 0.000 0.465 19 Q N 1.631 121.368 119.800 -0.105 0.000 2.286 19 Q HA 0.082 4.425 4.340 0.005 0.000 0.290 19 Q C -0.756 175.256 176.000 0.021 0.000 1.049 19 Q CA 0.207 55.977 55.803 -0.054 0.000 0.923 19 Q CB 0.509 29.202 28.738 -0.074 0.000 1.183 19 Q HN -0.170 nan 8.270 nan 0.000 0.383 20 S N 2.656 118.364 115.700 0.013 0.000 2.513 20 S HA 0.395 4.867 4.470 0.005 0.000 0.276 20 S C -0.405 174.234 174.600 0.065 0.000 1.254 20 S CA -0.670 57.561 58.200 0.052 0.000 1.053 20 S CB 0.779 63.971 63.200 -0.014 0.000 0.958 20 S HN 0.473 nan 8.310 nan 0.000 0.491 21 K N 0.718 121.191 120.400 0.122 0.000 2.533 21 K HA 0.424 4.746 4.320 0.005 0.000 0.272 21 K C -0.313 176.361 176.600 0.122 0.000 0.985 21 K CA -0.913 55.382 56.287 0.014 0.000 0.876 21 K CB 1.580 33.955 32.500 -0.210 0.000 1.452 21 K HN 0.675 nan 8.250 nan 0.000 0.439 22 T N -2.441 112.126 114.554 0.020 0.000 2.813 22 T HA 0.017 4.370 4.350 0.005 0.000 0.297 22 T C 0.956 175.518 174.700 -0.229 0.000 1.036 22 T CA -0.330 61.788 62.100 0.031 0.000 1.044 22 T CB 0.513 69.353 68.868 -0.047 0.000 0.993 22 T HN 0.775 nan 8.240 nan 0.000 0.535 23 W N 1.456 122.291 121.300 -0.774 0.000 2.317 23 W HA -0.084 4.582 4.660 0.010 0.000 0.318 23 W C 2.555 178.706 176.519 -0.614 0.000 1.227 23 W CA 2.236 58.871 57.345 -1.184 0.000 1.269 23 W CB -0.775 27.867 29.460 -1.362 0.000 1.155 23 W HN 0.891 nan 8.180 nan 0.000 0.484 24 A N -0.022 122.796 122.820 -0.004 0.000 1.940 24 A HA -0.242 4.080 4.320 0.005 0.000 0.219 24 A C 1.650 179.101 177.584 -0.221 0.000 1.176 24 A CA 2.211 54.240 52.037 -0.014 0.000 0.631 24 A CB -1.012 18.014 19.000 0.044 0.000 0.814 24 A HN 0.342 nan 8.150 nan 0.000 0.446 25 D N -0.106 120.150 120.400 -0.240 0.000 2.144 25 D HA 0.021 4.664 4.640 0.005 0.000 0.200 25 D C 2.209 178.270 176.300 -0.397 0.000 0.978 25 D CA 1.343 55.197 54.000 -0.244 0.000 0.833 25 D CB -0.372 40.313 40.800 -0.192 0.000 0.961 25 D HN 0.427 nan 8.370 nan 0.000 0.470 26 A N 0.888 123.313 122.820 -0.659 0.000 1.873 26 A HA -0.191 4.132 4.320 0.005 0.000 0.215 26 A C 2.139 179.298 177.584 -0.709 0.000 1.186 26 A CA 1.777 53.157 52.037 -1.095 0.000 0.616 26 A CB -0.492 17.698 19.000 -1.350 0.000 0.823 26 A HN 0.130 nan 8.150 nan 0.000 0.442 27 E N 0.331 120.110 120.200 -0.701 0.000 2.058 27 E HA -0.171 4.182 4.350 0.005 0.000 0.194 27 E C 2.223 178.654 176.600 -0.282 0.000 0.997 27 E CA 1.835 57.918 56.400 -0.530 0.000 0.801 27 E CB -0.569 28.721 29.700 -0.683 0.000 0.746 27 E HN 0.450 nan 8.360 nan 0.000 0.450 28 S N -1.362 114.195 115.700 -0.238 0.000 2.368 28 S HA -0.140 4.333 4.470 0.005 0.000 0.225 28 S C 1.833 176.365 174.600 -0.114 0.000 1.030 28 S CA 1.165 59.281 58.200 -0.141 0.000 0.999 28 S CB -0.656 62.482 63.200 -0.104 0.000 0.844 28 S HN 0.449 nan 8.310 nan 0.000 0.459 29 F N 1.656 121.431 119.950 -0.292 0.000 2.134 29 F HA -0.100 4.430 4.527 0.004 0.000 0.299 29 F C 2.480 178.158 175.800 -0.205 0.000 1.097 29 F CA 1.473 59.319 58.000 -0.258 0.000 1.264 29 F CB -0.815 37.971 39.000 -0.356 0.000 1.001 29 F HN 0.301 nan 8.300 nan 0.000 0.479 30 c N 0.298 118.840 118.600 -0.096 0.000 2.422 30 c HA -0.181 4.392 4.570 0.005 0.000 0.279 30 c C 2.898 176.892 174.090 -0.161 0.000 1.305 30 c CA 1.745 58.037 56.329 -0.062 0.000 1.757 30 c CB -1.671 40.853 42.510 0.024 0.000 1.962 30 c HN 0.709 nan 8.230 nan 0.000 0.499 31 T N -0.809 113.615 114.554 -0.217 0.000 2.915 31 T HA -0.128 4.225 4.350 0.005 0.000 0.269 31 T C 1.461 176.026 174.700 -0.225 0.000 1.071 31 T CA 1.209 63.157 62.100 -0.254 0.000 1.132 31 T CB -0.323 68.415 68.868 -0.217 0.000 0.878 31 T HN 0.608 nan 8.240 nan 0.000 0.479 32 K N 0.241 120.490 120.400 -0.252 0.000 2.379 32 K HA 0.158 4.481 4.320 0.005 0.000 0.194 32 K C 2.372 178.812 176.600 -0.268 0.000 1.031 32 K CA 0.116 56.253 56.287 -0.251 0.000 1.037 32 K CB 0.151 32.493 32.500 -0.263 0.000 0.824 32 K HN 0.259 nan 8.250 nan 0.000 0.516 33 Q N 0.136 119.770 119.800 -0.278 0.000 2.212 33 Q HA 0.050 4.392 4.340 0.005 0.000 0.199 33 Q C 0.774 176.699 176.000 -0.125 0.000 0.950 33 Q CA 0.640 56.362 55.803 -0.135 0.000 0.863 33 Q CB 0.424 29.226 28.738 0.105 0.000 0.944 33 Q HN 0.130 nan 8.270 nan 0.000 0.465 34 V N 0.493 120.289 119.914 -0.198 0.000 3.077 34 V HA 0.298 4.421 4.120 0.005 0.000 0.299 34 V C -1.620 174.332 176.094 -0.237 0.000 1.276 34 V CA -1.018 61.108 62.300 -0.290 0.000 0.993 34 V CB 2.130 33.629 31.823 -0.541 0.000 1.076 34 V HN 0.182 nan 8.190 nan 0.000 0.434 35 N N 3.974 122.548 118.700 -0.210 0.000 2.447 35 N HA 0.488 5.230 4.740 0.005 0.000 0.263 35 N C 1.017 176.420 175.510 -0.178 0.000 1.226 35 N CA 1.179 54.125 53.050 -0.173 0.000 0.906 35 N CB 0.924 39.328 38.487 -0.138 0.000 1.060 35 N HN 1.461 nan 8.380 nan 0.000 0.468 36 G N 0.810 109.501 108.800 -0.182 0.000 2.157 36 G HA2 -0.217 3.746 3.960 0.005 0.000 0.248 36 G HA3 -0.217 3.746 3.960 0.005 0.000 0.248 36 G C 0.470 175.226 174.900 -0.240 0.000 0.979 36 G CA -0.198 44.808 45.100 -0.156 0.000 0.650 36 G HN 0.855 nan 8.290 nan 0.000 0.529 37 G N -0.448 108.166 108.800 -0.309 0.000 2.483 37 G HA2 0.554 4.517 3.960 0.005 0.000 0.248 37 G HA3 0.554 4.517 3.960 0.005 0.000 0.248 37 G C -0.245 174.355 174.900 -0.499 0.000 1.248 37 G CA 0.129 45.085 45.100 -0.241 0.000 0.838 37 G HN 0.512 nan 8.290 nan 0.000 0.566 38 H N -0.045 119.047 119.070 0.037 0.000 2.960 38 H HA 0.252 4.811 4.556 0.005 0.000 0.323 38 H C -0.411 174.933 175.328 0.026 0.000 1.326 38 H CA -0.700 55.344 56.048 -0.007 0.000 1.124 38 H CB 1.227 30.988 29.762 -0.001 0.000 1.853 38 H HN 0.288 nan 8.280 nan 0.000 0.536 39 L N 1.358 122.632 121.223 0.086 0.000 2.426 39 L HA 0.051 4.394 4.340 0.005 0.000 0.271 39 L C 1.015 177.976 176.870 0.151 0.000 1.169 39 L CA -0.243 54.632 54.840 0.057 0.000 0.836 39 L CB 0.655 42.616 42.059 -0.164 0.000 1.112 39 L HN 0.220 nan 8.230 nan 0.000 0.465 40 V N 3.373 123.413 119.914 0.209 0.000 2.928 40 V HA -0.014 4.108 4.120 0.005 0.000 0.307 40 V C 0.458 176.659 176.094 0.179 0.000 1.105 40 V CA 0.219 62.664 62.300 0.241 0.000 1.223 40 V CB 1.316 33.333 31.823 0.323 0.000 0.930 40 V HN 0.928 nan 8.190 nan 0.000 0.499 41 S N 6.815 122.623 115.700 0.179 0.000 2.500 41 S HA 0.681 5.154 4.470 0.005 0.000 0.301 41 S C -0.860 173.848 174.600 0.180 0.000 1.092 41 S CA -0.837 57.437 58.200 0.122 0.000 1.030 41 S CB 1.470 64.722 63.200 0.086 0.000 1.031 41 S HN 0.590 nan 8.310 nan 0.000 0.483 42 I N 2.472 123.156 120.570 0.189 0.000 2.330 42 I HA 0.317 4.490 4.170 0.005 0.000 0.286 42 I C 0.420 176.727 176.117 0.316 0.000 1.025 42 I CA -0.213 61.267 61.300 0.299 0.000 1.197 42 I CB 1.120 39.391 38.000 0.451 0.000 1.358 42 I HN 0.810 nan 8.210 nan 0.000 0.467 43 E N 4.509 124.845 120.200 0.227 0.000 2.499 43 E HA 0.165 4.518 4.350 0.005 0.000 0.199 43 E C -0.275 176.418 176.600 0.155 0.000 1.016 43 E CA -0.191 56.319 56.400 0.184 0.000 0.933 43 E CB 0.537 30.312 29.700 0.126 0.000 1.050 43 E HN 0.729 nan 8.360 nan 0.000 0.462 44 S N -2.346 113.452 115.700 0.164 0.000 2.645 44 S HA 0.145 4.618 4.470 0.005 0.000 0.268 44 S C 0.499 175.161 174.600 0.104 0.000 1.110 44 S CA -0.655 57.616 58.200 0.119 0.000 0.823 44 S CB 1.013 64.286 63.200 0.121 0.000 1.091 44 S HN -0.073 nan 8.310 nan 0.000 0.466 45 S N 0.914 116.654 115.700 0.067 0.000 2.348 45 S HA 0.034 4.507 4.470 0.005 0.000 0.221 45 S C 2.160 176.791 174.600 0.052 0.000 1.033 45 S CA 1.548 59.772 58.200 0.040 0.000 1.010 45 S CB -1.338 61.878 63.200 0.027 0.000 0.891 45 S HN 1.231 nan 8.310 nan 0.000 0.442 46 G N 1.313 110.170 108.800 0.096 0.000 2.476 46 G HA2 -0.313 3.650 3.960 0.005 0.000 0.218 46 G HA3 -0.313 3.650 3.960 0.005 0.000 0.218 46 G C 1.265 176.189 174.900 0.041 0.000 1.164 46 G CA 1.257 46.438 45.100 0.134 0.000 0.768 46 G HN 0.610 nan 8.290 nan 0.000 0.560 47 E N 0.376 120.651 120.200 0.126 0.000 2.106 47 E HA 0.020 4.373 4.350 0.005 0.000 0.192 47 E C 2.764 179.351 176.600 -0.020 0.000 0.984 47 E CA 0.900 57.320 56.400 0.034 0.000 0.806 47 E CB -0.252 29.589 29.700 0.235 0.000 0.750 47 E HN 0.363 nan 8.360 nan 0.000 0.458 48 A N 1.274 124.117 122.820 0.038 0.000 1.933 48 A HA -0.219 4.104 4.320 0.005 0.000 0.218 48 A C 1.807 179.335 177.584 -0.094 0.000 1.175 48 A CA 1.803 53.862 52.037 0.037 0.000 0.628 48 A CB -0.436 18.600 19.000 0.061 0.000 0.814 48 A HN 0.294 nan 8.150 nan 0.000 0.444 49 D N -1.013 119.294 120.400 -0.155 0.000 2.084 49 D HA -0.134 4.508 4.640 0.005 0.000 0.196 49 D C 1.710 177.715 176.300 -0.492 0.000 0.985 49 D CA 1.424 55.217 54.000 -0.346 0.000 0.826 49 D CB -0.543 40.139 40.800 -0.197 0.000 0.978 49 D HN 0.443 nan 8.370 nan 0.000 0.456 50 F N 2.117 121.777 119.950 -0.484 0.000 2.065 50 F HA -0.263 4.267 4.527 0.004 0.000 0.298 50 F C 2.279 177.841 175.800 -0.397 0.000 1.112 50 F CA 1.276 58.969 58.000 -0.512 0.000 1.212 50 F CB -0.446 37.922 39.000 -1.053 0.000 0.975 50 F HN -0.231 nan 8.300 nan 0.000 0.476 51 V N 0.532 120.206 119.914 -0.400 0.000 2.343 51 V HA -0.297 3.826 4.120 0.005 0.000 0.247 51 V C 2.748 178.668 176.094 -0.292 0.000 1.051 51 V CA 1.749 63.846 62.300 -0.339 0.000 1.036 51 V CB -1.610 30.173 31.823 -0.066 0.000 0.654 51 V HN 0.525 nan 8.190 nan 0.000 0.451 52 A N -0.747 121.936 122.820 -0.228 0.000 1.902 52 A HA -0.271 4.051 4.320 0.005 0.000 0.217 52 A C 1.994 179.518 177.584 -0.099 0.000 1.181 52 A CA 2.177 54.150 52.037 -0.108 0.000 0.623 52 A CB -0.859 18.083 19.000 -0.097 0.000 0.818 52 A HN 0.740 nan 8.150 nan 0.000 0.443 53 H N -1.608 117.352 119.070 -0.184 0.000 2.389 53 H HA -0.040 4.519 4.556 0.006 0.000 0.299 53 H C 2.042 177.190 175.328 -0.301 0.000 1.081 53 H CA 0.997 56.924 56.048 -0.201 0.000 1.345 53 H CB -0.031 29.599 29.762 -0.221 0.000 1.393 53 H HN 0.420 nan 8.280 nan 0.000 0.520 54 L N 0.773 121.773 121.223 -0.371 0.000 2.012 54 L HA -0.184 4.159 4.340 0.005 0.000 0.210 54 L C 1.849 178.519 176.870 -0.332 0.000 1.073 54 L CA 1.353 55.929 54.840 -0.440 0.000 0.748 54 L CB -0.374 41.305 42.059 -0.633 0.000 0.891 54 L HN 0.228 nan 8.230 nan 0.000 0.431 55 I N 0.227 120.579 120.570 -0.364 0.000 2.163 55 I HA -0.216 3.956 4.170 0.005 0.000 0.240 55 I C 2.704 178.545 176.117 -0.461 0.000 1.081 55 I CA 1.463 62.461 61.300 -0.503 0.000 1.353 55 I CB -2.003 35.525 38.000 -0.787 0.000 1.054 55 I HN 0.355 nan 8.210 nan 0.000 0.407 56 A N 0.120 122.787 122.820 -0.255 0.000 2.084 56 A HA -0.250 4.073 4.320 0.005 0.000 0.221 56 A C 2.210 179.770 177.584 -0.040 0.000 1.161 56 A CA 1.502 53.559 52.037 0.032 0.000 0.653 56 A CB -0.645 18.475 19.000 0.201 0.000 0.802 56 A HN 0.584 nan 8.150 nan 0.000 0.457 57 Q N -1.015 118.713 119.800 -0.121 0.000 2.123 57 Q HA -0.082 4.261 4.340 0.005 0.000 0.199 57 Q C 1.800 177.722 176.000 -0.131 0.000 0.966 57 Q CA 1.466 57.198 55.803 -0.118 0.000 0.845 57 Q CB -0.043 28.608 28.738 -0.144 0.000 0.907 57 Q HN 0.667 nan 8.270 nan 0.000 0.439 58 K N -0.577 119.715 120.400 -0.181 0.000 2.329 58 K HA 0.146 4.469 4.320 0.005 0.000 0.198 58 K C 0.236 176.737 176.600 -0.165 0.000 1.085 58 K CA 0.061 56.238 56.287 -0.183 0.000 0.961 58 K CB 0.900 33.256 32.500 -0.240 0.000 0.971 58 K HN 0.027 nan 8.250 nan 0.000 0.502 59 I N 2.420 122.871 120.570 -0.199 0.000 2.325 59 I HA 0.100 4.273 4.170 0.005 0.000 0.291 59 I C 0.640 176.757 176.117 0.001 0.000 1.019 59 I CA 0.173 61.386 61.300 -0.146 0.000 1.302 59 I CB 1.276 39.117 38.000 -0.264 0.000 1.401 59 I HN -0.004 nan 8.210 nan 0.000 0.485 60 K N 2.749 123.153 120.400 0.006 0.000 2.402 60 K HA 0.145 4.468 4.320 0.005 0.000 0.203 60 K C 0.696 177.308 176.600 0.021 0.000 1.077 60 K CA 0.056 56.363 56.287 0.033 0.000 1.051 60 K CB 0.859 33.357 32.500 -0.003 0.000 0.907 60 K HN 0.519 nan 8.250 nan 0.000 0.554 61 S N 0.012 115.713 115.700 0.002 0.000 2.672 61 S HA 0.534 5.007 4.470 0.005 0.000 0.276 61 S C 0.552 175.112 174.600 -0.068 0.000 1.207 61 S CA -0.091 58.093 58.200 -0.027 0.000 1.002 61 S CB 1.437 64.611 63.200 -0.042 0.000 0.998 61 S HN 0.242 nan 8.310 nan 0.000 0.542 62 A N 2.666 125.453 122.820 -0.056 0.000 2.469 62 A HA 0.344 4.667 4.320 0.005 0.000 0.245 62 A C 1.574 179.205 177.584 0.079 0.000 1.221 62 A CA -0.260 51.739 52.037 -0.064 0.000 0.946 62 A CB -0.023 19.044 19.000 0.111 0.000 1.049 62 A HN 0.666 nan 8.150 nan 0.000 0.529 63 K N 0.433 120.843 120.400 0.016 0.000 2.365 63 K HA 0.091 4.414 4.320 0.005 0.000 0.199 63 K C 0.698 177.296 176.600 -0.004 0.000 1.045 63 K CA 0.851 57.155 56.287 0.027 0.000 0.962 63 K CB -0.405 32.092 32.500 -0.005 0.000 0.759 63 K HN 0.815 nan 8.250 nan 0.000 0.469 64 I N -2.625 117.898 120.570 -0.080 0.000 3.264 64 I HA 0.358 4.531 4.170 0.005 0.000 0.315 64 I C 0.058 176.032 176.117 -0.239 0.000 1.154 64 I CA -1.218 59.959 61.300 -0.204 0.000 0.962 64 I CB 2.080 39.905 38.000 -0.292 0.000 1.265 64 I HN -0.090 nan 8.210 nan 0.000 0.463 65 H N 0.193 119.041 119.070 -0.369 0.000 2.858 65 H HA 0.802 5.363 4.556 0.009 0.000 0.318 65 H C -1.397 173.699 175.328 -0.386 0.000 1.419 65 H CA -1.061 54.763 56.048 -0.373 0.000 1.373 65 H CB 1.957 31.286 29.762 -0.721 0.000 1.915 65 H HN 0.452 nan 8.280 nan 0.000 0.704 66 V N 0.912 120.793 119.914 -0.054 0.000 2.487 66 V HA 0.097 4.220 4.120 0.005 0.000 0.298 66 V C -0.646 175.530 176.094 0.136 0.000 1.028 66 V CA -0.825 61.431 62.300 -0.073 0.000 0.860 66 V CB 1.072 32.845 31.823 -0.083 0.000 0.991 66 V HN 0.682 nan 8.190 nan 0.000 0.427 67 W N 5.329 126.772 121.300 0.239 0.000 2.181 67 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 67 W C 0.319 176.959 176.519 0.201 0.000 1.310 67 W CA -0.315 57.196 57.345 0.276 0.000 1.226 67 W CB 0.672 30.236 29.460 0.173 0.000 1.155 67 W HN 0.586 nan 8.180 nan 0.000 0.565 68 I N -0.483 120.416 120.570 0.549 0.000 2.934 68 I HA 0.668 4.841 4.170 0.005 0.000 0.306 68 I C 0.937 177.244 176.117 0.316 0.000 1.110 68 I CA -1.177 60.298 61.300 0.291 0.000 1.019 68 I CB 1.906 39.970 38.000 0.107 0.000 1.227 68 I HN 0.558 nan 8.210 nan 0.000 0.434 69 G N 3.177 112.087 108.800 0.184 0.000 2.916 69 G HA2 0.085 4.047 3.960 0.005 0.000 0.205 69 G HA3 0.085 4.047 3.960 0.005 0.000 0.205 69 G C 0.069 175.141 174.900 0.285 0.000 1.163 69 G CA 0.193 45.431 45.100 0.231 0.000 0.821 69 G HN 0.426 nan 8.290 nan 0.000 0.515 70 L N 0.279 121.592 121.223 0.150 0.000 2.307 70 L HA 0.721 5.064 4.340 0.005 0.000 0.282 70 L C 0.031 176.855 176.870 -0.076 0.000 1.051 70 L CA -0.941 53.892 54.840 -0.013 0.000 0.804 70 L CB 1.298 43.221 42.059 -0.226 0.000 1.197 70 L HN 0.126 nan 8.230 nan 0.000 0.431 71 R N 3.782 124.167 120.500 -0.191 0.000 2.663 71 R HA 0.712 5.055 4.340 0.005 0.000 0.267 71 R C -1.709 174.419 176.300 -0.288 0.000 1.038 71 R CA -0.518 55.328 56.100 -0.424 0.000 0.886 71 R CB 1.583 31.302 30.300 -0.969 0.000 1.249 71 R HN 0.756 nan 8.270 nan 0.000 0.463 72 A N 2.693 125.344 122.820 -0.281 0.000 2.347 72 A HA 0.168 4.490 4.320 0.005 0.000 0.287 72 A C 0.607 178.071 177.584 -0.200 0.000 1.199 72 A CA -0.300 51.620 52.037 -0.195 0.000 0.851 72 A CB 1.208 20.105 19.000 -0.172 0.000 1.118 72 A HN 0.820 nan 8.150 nan 0.000 0.525 73 Q N 2.136 121.849 119.800 -0.146 0.000 2.050 73 Q HA -0.128 4.214 4.340 0.005 0.000 0.202 73 Q C 0.324 176.256 176.000 -0.114 0.000 0.980 73 Q CA 1.801 57.530 55.803 -0.124 0.000 0.840 73 Q CB -0.482 28.207 28.738 -0.082 0.000 0.898 73 Q HN 0.933 nan 8.270 nan 0.000 0.424 74 N N 0.487 119.126 118.700 -0.102 0.000 2.232 74 N HA -0.121 4.621 4.740 0.005 0.000 0.251 74 N C 0.312 175.758 175.510 -0.106 0.000 1.242 74 N CA 0.553 53.547 53.050 -0.092 0.000 0.837 74 N CB 0.309 38.742 38.487 -0.090 0.000 1.079 74 N HN 0.122 nan 8.380 nan 0.000 0.461 75 K N 0.427 120.775 120.400 -0.087 0.000 2.356 75 K HA 0.021 4.343 4.320 0.005 0.000 0.195 75 K C -0.370 176.174 176.600 -0.094 0.000 1.037 75 K CA 0.259 56.494 56.287 -0.087 0.000 1.014 75 K CB 0.312 32.775 32.500 -0.061 0.000 0.815 75 K HN 0.515 nan 8.250 nan 0.000 0.507 76 E N 0.857 121.001 120.200 -0.093 0.000 2.391 76 E HA 0.014 4.367 4.350 0.005 0.000 0.255 76 E C 0.703 177.201 176.600 -0.170 0.000 1.187 76 E CA -0.006 56.334 56.400 -0.100 0.000 0.941 76 E CB 0.557 30.212 29.700 -0.075 0.000 1.010 76 E HN -0.118 nan 8.360 nan 0.000 0.458 77 K N 0.585 120.857 120.400 -0.215 0.000 2.228 77 K HA -0.030 4.293 4.320 0.005 0.000 0.202 77 K C 0.365 176.697 176.600 -0.446 0.000 1.051 77 K CA 0.863 56.875 56.287 -0.458 0.000 0.960 77 K CB 0.030 32.129 32.500 -0.668 0.000 0.743 77 K HN 0.578 nan 8.250 nan 0.000 0.458 78 Q N -1.509 118.168 119.800 -0.205 0.000 2.462 78 Q HA 0.218 4.561 4.340 0.005 0.000 0.285 78 Q C 0.020 175.966 176.000 -0.089 0.000 1.035 78 Q CA -0.500 55.227 55.803 -0.127 0.000 0.799 78 Q CB 1.248 29.981 28.738 -0.008 0.000 1.452 78 Q HN -0.050 nan 8.270 nan 0.000 0.404 79 C N 0.425 119.680 119.300 -0.076 0.000 3.070 79 C HA 0.205 4.667 4.460 0.005 0.000 0.280 79 C C 1.513 176.474 174.990 -0.049 0.000 1.264 79 C CA 0.601 59.583 59.018 -0.061 0.000 1.690 79 C CB -0.412 27.292 27.740 -0.061 0.000 2.049 79 C HN 0.845 nan 8.230 nan 0.000 0.636 80 S N 1.413 117.081 115.700 -0.054 0.000 2.647 80 S HA 0.311 4.783 4.470 0.005 0.000 0.251 80 S C 0.672 175.242 174.600 -0.050 0.000 1.320 80 S CA 0.535 58.703 58.200 -0.052 0.000 0.968 80 S CB 0.172 63.329 63.200 -0.071 0.000 1.005 80 S HN 0.453 nan 8.310 nan 0.000 0.576 81 I N -0.229 120.314 120.570 -0.046 0.000 4.770 81 I HA 0.306 4.479 4.170 0.005 0.000 0.327 81 I C 0.400 176.505 176.117 -0.019 0.000 1.271 81 I CA -0.132 61.153 61.300 -0.025 0.000 1.320 81 I CB 0.189 38.187 38.000 -0.003 0.000 1.319 81 I HN 0.831 nan 8.210 nan 0.000 0.462 82 E N -0.317 119.860 120.200 -0.038 0.000 2.454 82 E HA 0.296 4.649 4.350 0.005 0.000 0.279 82 E C -1.724 174.854 176.600 -0.036 0.000 1.029 82 E CA -0.931 55.475 56.400 0.009 0.000 0.831 82 E CB 0.823 30.578 29.700 0.091 0.000 1.405 82 E HN -0.035 nan 8.360 nan 0.000 0.463 83 W N 0.789 122.105 121.300 0.027 0.000 2.086 83 W HA 0.194 4.864 4.660 0.016 0.000 0.355 83 W C 1.922 178.451 176.519 0.017 0.000 1.313 83 W CA 0.438 57.796 57.345 0.022 0.000 1.358 83 W CB 0.851 30.323 29.460 0.020 0.000 1.166 83 W HN 0.737 nan 8.180 nan 0.000 0.630 84 S N -0.549 115.322 115.700 0.285 0.000 2.474 84 S HA -0.236 4.237 4.470 0.005 0.000 0.235 84 S C 0.983 175.664 174.600 0.136 0.000 0.997 84 S CA 1.444 59.739 58.200 0.159 0.000 0.949 84 S CB -0.571 62.705 63.200 0.127 0.000 0.766 84 S HN 0.612 nan 8.310 nan 0.000 0.517 85 D N 0.178 120.676 120.400 0.163 0.000 2.340 85 D HA 0.296 4.939 4.640 0.005 0.000 0.220 85 D C 1.445 177.799 176.300 0.089 0.000 1.039 85 D CA 0.572 54.626 54.000 0.089 0.000 0.866 85 D CB -0.562 40.259 40.800 0.034 0.000 0.913 85 D HN 0.520 nan 8.370 nan 0.000 0.523 86 G N 0.065 108.942 108.800 0.129 0.000 2.241 86 G HA2 -0.308 3.654 3.960 0.005 0.000 0.244 86 G HA3 -0.308 3.654 3.960 0.005 0.000 0.244 86 G C 0.522 175.498 174.900 0.126 0.000 0.998 86 G CA 0.395 45.559 45.100 0.106 0.000 0.621 86 G HN 0.880 nan 8.290 nan 0.000 0.519 87 S N 0.304 116.094 115.700 0.152 0.000 2.593 87 S HA 0.691 5.164 4.470 0.005 0.000 0.269 87 S C 0.554 175.321 174.600 0.279 0.000 1.334 87 S CA 0.623 58.916 58.200 0.155 0.000 1.015 87 S CB 1.712 64.956 63.200 0.073 0.000 0.912 87 S HN 0.813 nan 8.310 nan 0.000 0.541 88 S N 0.622 116.453 115.700 0.219 0.000 2.632 88 S HA 0.401 4.874 4.470 0.005 0.000 0.267 88 S C 0.203 175.002 174.600 0.333 0.000 1.276 88 S CA -0.713 57.620 58.200 0.221 0.000 0.998 88 S CB 0.140 63.419 63.200 0.131 0.000 0.953 88 S HN 0.641 nan 8.310 nan 0.000 0.547 89 I N 2.482 123.198 120.570 0.243 0.000 2.379 89 I HA 0.122 4.295 4.170 0.005 0.000 0.290 89 I C 0.607 176.862 176.117 0.230 0.000 1.063 89 I CA 0.097 61.569 61.300 0.288 0.000 1.351 89 I CB 0.780 38.822 38.000 0.071 0.000 1.410 89 I HN 0.699 nan 8.210 nan 0.000 0.505 90 S N 5.620 121.491 115.700 0.284 0.000 3.021 90 S HA 0.242 4.715 4.470 0.005 0.000 0.252 90 S C -0.425 174.341 174.600 0.278 0.000 0.996 90 S CA -0.545 57.783 58.200 0.213 0.000 1.084 90 S CB 0.043 63.343 63.200 0.166 0.000 1.021 90 S HN 0.637 nan 8.310 nan 0.000 0.566 91 Y N 0.378 120.772 120.300 0.157 0.000 2.243 91 Y HA 0.473 5.026 4.550 0.005 0.000 0.315 91 Y C -1.791 174.201 175.900 0.155 0.000 1.286 91 Y CA -0.433 57.744 58.100 0.128 0.000 1.230 91 Y CB 0.446 38.962 38.460 0.093 0.000 1.295 91 Y HN 0.225 nan 8.280 nan 0.000 0.401 92 E N 3.494 123.329 120.200 -0.608 0.000 2.277 92 E HA 0.385 4.738 4.350 0.005 0.000 0.266 92 E C -1.226 174.979 176.600 -0.659 0.000 0.901 92 E CA -1.231 54.864 56.400 -0.508 0.000 0.782 92 E CB 1.855 31.543 29.700 -0.021 0.000 1.228 92 E HN 0.513 nan 8.360 nan 0.000 0.424 93 N N 1.691 120.103 118.700 -0.480 0.000 2.636 93 N HA 0.151 4.893 4.740 0.005 0.000 0.287 93 N C -1.927 173.471 175.510 -0.187 0.000 1.817 93 N CA -0.340 52.548 53.050 -0.271 0.000 0.842 93 N CB 0.300 38.674 38.487 -0.188 0.000 1.353 93 N HN 0.376 nan 8.380 nan 0.000 0.500 94 W N 0.849 122.086 121.300 -0.105 0.000 2.184 94 W HA 0.357 5.004 4.660 -0.021 0.000 0.338 94 W C 0.592 177.071 176.519 -0.067 0.000 1.257 94 W CA -0.470 56.829 57.345 -0.077 0.000 1.243 94 W CB 0.651 30.062 29.460 -0.080 0.000 1.122 94 W HN 0.046 nan 8.180 nan 0.000 0.585 95 I N 4.156 124.886 120.570 0.267 0.000 2.291 95 I HA -0.019 4.154 4.170 0.005 0.000 0.290 95 I C 1.281 177.431 176.117 0.054 0.000 1.050 95 I CA -0.475 60.891 61.300 0.110 0.000 1.245 95 I CB 0.857 38.896 38.000 0.065 0.000 1.405 95 I HN 0.607 nan 8.210 nan 0.000 0.478 96 E N 4.765 124.952 120.200 -0.021 0.000 2.246 96 E HA -0.294 4.059 4.350 0.005 0.000 0.232 96 E C 1.261 177.563 176.600 -0.495 0.000 1.087 96 E CA 2.109 58.415 56.400 -0.157 0.000 0.964 96 E CB 0.138 29.764 29.700 -0.125 0.000 0.827 96 E HN 0.566 nan 8.360 nan 0.000 0.476 97 E N 0.305 120.100 120.200 -0.675 0.000 2.463 97 E HA -0.131 4.221 4.350 0.005 0.000 0.201 97 E C 1.643 178.048 176.600 -0.326 0.000 1.045 97 E CA 0.713 56.544 56.400 -0.948 0.000 0.872 97 E CB -0.103 29.328 29.700 -0.448 0.000 0.797 97 E HN 0.187 nan 8.360 nan 0.000 0.538 98 E N -0.165 119.960 120.200 -0.125 0.000 2.442 98 E HA 0.082 4.435 4.350 0.005 0.000 0.195 98 E C -0.043 176.558 176.600 0.003 0.000 1.030 98 E CA 0.104 56.551 56.400 0.078 0.000 0.869 98 E CB 0.274 30.155 29.700 0.301 0.000 0.857 98 E HN -0.007 nan 8.360 nan 0.000 0.505 99 S N 0.595 116.195 115.700 -0.167 0.000 2.399 99 S HA 0.261 4.734 4.470 0.005 0.000 0.301 99 S C -0.655 173.912 174.600 -0.055 0.000 1.093 99 S CA -0.610 57.392 58.200 -0.331 0.000 1.077 99 S CB -0.054 62.862 63.200 -0.472 0.000 0.980 99 S HN -0.047 nan 8.310 nan 0.000 0.494 100 K N 4.361 124.729 120.400 -0.053 0.000 2.290 100 K HA 0.286 4.609 4.320 0.005 0.000 0.250 100 K C 0.450 177.021 176.600 -0.047 0.000 1.092 100 K CA -0.228 56.079 56.287 0.033 0.000 1.006 100 K CB 0.751 33.264 32.500 0.022 0.000 1.549 100 K HN 0.453 nan 8.250 nan 0.000 0.436 101 K N 0.415 120.766 120.400 -0.082 0.000 2.372 101 K HA 0.158 4.481 4.320 0.005 0.000 0.200 101 K C -0.171 176.283 176.600 -0.244 0.000 1.022 101 K CA -0.097 56.089 56.287 -0.169 0.000 1.125 101 K CB 0.355 32.726 32.500 -0.215 0.000 0.855 101 K HN 0.380 nan 8.250 nan 0.000 0.524 102 c N 1.315 119.815 118.600 -0.167 0.000 2.493 102 c HA 0.529 5.102 4.570 0.005 0.000 0.326 102 c C -0.042 174.163 174.090 0.191 0.000 1.200 102 c CA -1.028 55.158 56.329 -0.238 0.000 1.739 102 c CB 0.804 42.983 42.510 -0.552 0.000 2.300 102 c HN 0.272 nan 8.230 nan 0.000 0.500 103 L N 2.211 123.575 121.223 0.235 0.000 2.334 103 L HA 0.870 5.213 4.340 0.005 0.000 0.272 103 L C 0.541 177.774 176.870 0.605 0.000 1.020 103 L CA 0.043 55.074 54.840 0.319 0.000 0.812 103 L CB 1.514 43.608 42.059 0.057 0.000 1.264 103 L HN 0.888 nan 8.230 nan 0.000 0.439 104 G N 0.434 109.585 108.800 0.584 0.000 2.684 104 G HA2 0.625 4.588 3.960 0.005 0.000 0.290 104 G HA3 0.625 4.588 3.960 0.005 0.000 0.290 104 G C -1.452 173.777 174.900 0.548 0.000 1.425 104 G CA -0.484 44.948 45.100 0.555 0.000 0.822 104 G HN 0.489 nan 8.290 nan 0.000 0.482 105 V N -1.851 118.338 119.914 0.458 0.000 2.715 105 V HA 0.771 4.894 4.120 0.005 0.000 0.310 105 V C -0.528 175.887 176.094 0.534 0.000 1.054 105 V CA -1.001 61.592 62.300 0.488 0.000 0.928 105 V CB 1.751 33.853 31.823 0.465 0.000 1.007 105 V HN 0.971 nan 8.190 nan 0.000 0.437 106 H N 2.305 121.566 119.070 0.319 0.000 2.621 106 H HA 0.438 4.998 4.556 0.007 0.000 0.360 106 H C 0.695 175.802 175.328 -0.369 0.000 1.163 106 H CA -0.326 55.806 56.048 0.140 0.000 1.194 106 H CB 2.497 32.351 29.762 0.153 0.000 1.649 106 H HN 0.943 nan 8.280 nan 0.000 0.532 107 K N 2.367 122.209 120.400 -0.932 0.000 2.103 107 K HA -0.138 4.185 4.320 0.005 0.000 0.207 107 K C 1.649 178.010 176.600 -0.399 0.000 1.048 107 K CA 1.443 57.007 56.287 -1.205 0.000 0.930 107 K CB -0.143 31.913 32.500 -0.741 0.000 0.716 107 K HN 0.576 nan 8.250 nan 0.000 0.444 108 A N 0.482 123.379 122.820 0.129 0.000 2.024 108 A HA -0.127 4.196 4.320 0.005 0.000 0.220 108 A C 1.891 179.456 177.584 -0.031 0.000 1.164 108 A CA 2.028 54.091 52.037 0.043 0.000 0.643 108 A CB -0.638 18.377 19.000 0.025 0.000 0.806 108 A HN 0.597 nan 8.150 nan 0.000 0.451 109 T N -5.242 109.289 114.554 -0.037 0.000 3.134 109 T HA 0.441 4.793 4.350 0.005 0.000 0.260 109 T C 1.146 175.815 174.700 -0.052 0.000 1.027 109 T CA 0.948 63.034 62.100 -0.024 0.000 0.913 109 T CB 0.049 68.934 68.868 0.029 0.000 1.046 109 T HN 1.679 nan 8.240 nan 0.000 0.553 110 G N 1.448 110.150 108.800 -0.164 0.000 2.143 110 G HA2 -0.247 3.716 3.960 0.005 0.000 0.248 110 G HA3 -0.247 3.716 3.960 0.005 0.000 0.248 110 G C 0.307 175.197 174.900 -0.017 0.000 0.991 110 G CA -0.269 44.746 45.100 -0.140 0.000 0.689 110 G HN 0.744 nan 8.290 nan 0.000 0.522 111 F N -2.418 117.572 119.950 0.066 0.000 3.056 111 F HA -0.223 4.307 4.527 0.004 0.000 0.301 111 F C 1.526 177.383 175.800 0.096 0.000 0.907 111 F CA 1.560 59.605 58.000 0.076 0.000 1.113 111 F CB -1.884 37.127 39.000 0.018 0.000 1.123 111 F HN 0.478 nan 8.300 nan 0.000 0.661 112 R N -0.848 119.786 120.500 0.223 0.000 2.191 112 R HA 0.182 4.524 4.340 0.005 0.000 0.187 112 R C 0.579 177.001 176.300 0.203 0.000 1.078 112 R CA -0.299 55.909 56.100 0.180 0.000 1.139 112 R CB 0.113 30.451 30.300 0.063 0.000 1.120 112 R HN -0.162 nan 8.270 nan 0.000 0.536 113 K N 1.338 121.820 120.400 0.136 0.000 2.448 113 K HA -0.030 4.293 4.320 0.005 0.000 0.278 113 K C -0.651 176.145 176.600 0.326 0.000 1.009 113 K CA 0.306 56.654 56.287 0.102 0.000 0.995 113 K CB 0.266 32.796 32.500 0.050 0.000 0.917 113 K HN 0.073 nan 8.250 nan 0.000 0.481 114 W N 3.070 124.411 121.300 0.068 0.000 2.388 114 W HA 0.202 4.860 4.660 -0.003 0.000 0.308 114 W C 0.458 176.975 176.519 -0.004 0.000 1.263 114 W CA -0.526 56.865 57.345 0.077 0.000 1.286 114 W CB -0.365 29.138 29.460 0.072 0.000 1.294 114 W HN 0.432 nan 8.180 nan 0.000 0.493 115 E N 1.870 122.162 120.200 0.153 0.000 2.207 115 E HA 0.233 4.586 4.350 0.005 0.000 0.270 115 E C -0.565 175.719 176.600 -0.528 0.000 0.927 115 E CA -1.094 55.169 56.400 -0.229 0.000 0.799 115 E CB 1.393 30.873 29.700 -0.367 0.000 1.172 115 E HN 0.181 nan 8.360 nan 0.000 0.404 116 N N 1.342 119.715 118.700 -0.544 0.000 2.514 116 N HA 0.364 5.107 4.740 0.005 0.000 0.277 116 N C -1.392 173.698 175.510 -0.700 0.000 1.126 116 N CA 0.195 52.998 53.050 -0.413 0.000 0.978 116 N CB 0.447 38.815 38.487 -0.197 0.000 1.106 116 N HN 0.238 nan 8.380 nan 0.000 0.461 117 F N 0.467 120.458 119.950 0.069 0.000 2.613 117 F HA 0.249 4.787 4.527 0.019 0.000 0.310 117 F C -0.444 175.518 175.800 0.270 0.000 1.085 117 F CA -1.110 56.961 58.000 0.117 0.000 0.945 117 F CB 0.724 39.678 39.000 -0.077 0.000 1.298 117 F HN 0.317 nan 8.300 nan 0.000 0.455 118 Y N 1.594 122.127 120.300 0.389 0.000 2.605 118 Y HA 0.125 4.676 4.550 0.002 0.000 0.336 118 Y C 1.027 177.154 175.900 0.377 0.000 1.111 118 Y CA -0.893 57.362 58.100 0.259 0.000 1.422 118 Y CB 0.390 38.974 38.460 0.208 0.000 1.193 118 Y HN 0.735 nan 8.280 nan 0.000 0.526 119 c N 4.055 122.572 118.600 -0.139 0.000 2.401 119 c HA -0.161 4.412 4.570 0.005 0.000 0.286 119 c C 1.920 175.783 174.090 -0.377 0.000 1.332 119 c CA 1.131 57.272 56.329 -0.313 0.000 1.795 119 c CB -0.705 41.560 42.510 -0.409 0.000 1.922 119 c HN 0.811 nan 8.230 nan 0.000 0.520 120 E N 0.670 120.341 120.200 -0.882 0.000 2.489 120 E HA 0.043 4.396 4.350 0.005 0.000 0.193 120 E C 0.634 177.162 176.600 -0.121 0.000 1.057 120 E CA 0.213 56.296 56.400 -0.528 0.000 0.866 120 E CB -0.233 29.110 29.700 -0.595 0.000 0.916 120 E HN 0.749 nan 8.360 nan 0.000 0.500 121 Q N 0.695 120.561 119.800 0.110 0.000 2.373 121 Q HA 0.234 4.577 4.340 0.005 0.000 0.255 121 Q C -0.156 176.031 176.000 0.312 0.000 0.980 121 Q CA -0.012 55.957 55.803 0.277 0.000 0.882 121 Q CB 0.713 29.661 28.738 0.350 0.000 1.249 121 Q HN -0.211 nan 8.270 nan 0.000 0.438 122 R N 1.666 122.257 120.500 0.150 0.000 2.221 122 R HA 0.291 4.634 4.340 0.005 0.000 0.327 122 R C -1.306 174.978 176.300 -0.027 0.000 1.033 122 R CA 0.199 56.369 56.100 0.116 0.000 0.887 122 R CB 0.682 31.013 30.300 0.050 0.000 1.057 122 R HN 0.584 nan 8.270 nan 0.000 0.455 123 D N 2.862 123.255 120.400 -0.012 0.000 2.599 123 D HA 0.332 4.975 4.640 0.005 0.000 0.252 123 D C -2.692 173.571 176.300 -0.061 0.000 1.232 123 D CA -1.339 52.457 54.000 -0.341 0.000 0.819 123 D CB 2.210 42.304 40.800 -1.176 0.000 1.401 123 D HN 0.135 nan 8.370 nan 0.000 0.429 124 P HA 0.379 nan 4.420 nan 0.000 0.274 124 P C -1.023 176.367 177.300 0.149 0.000 1.260 124 P CA -0.151 62.922 63.100 -0.045 0.000 0.793 124 P CB 0.424 32.002 31.700 -0.204 0.000 1.048 125 F N -3.271 116.689 119.950 0.017 0.000 2.985 125 F HA 0.729 5.258 4.527 0.004 0.000 0.322 125 F C -1.888 173.981 175.800 0.115 0.000 1.187 125 F CA -1.264 56.797 58.000 0.101 0.000 0.910 125 F CB 0.418 39.509 39.000 0.152 0.000 1.411 125 F HN -0.041 nan 8.300 nan 0.000 0.492 126 V N 0.732 120.844 119.914 0.330 0.000 2.686 126 V HA 0.511 4.634 4.120 0.005 0.000 0.306 126 V C -0.810 175.513 176.094 0.381 0.000 1.065 126 V CA -0.809 61.638 62.300 0.246 0.000 0.894 126 V CB 1.474 33.395 31.823 0.163 0.000 1.004 126 V HN 1.090 nan 8.190 nan 0.000 0.424 127 c N 3.397 122.244 118.600 0.411 0.000 2.366 127 c HA 0.729 5.302 4.570 0.005 0.000 0.345 127 c C 0.172 174.509 174.090 0.413 0.000 1.209 127 c CA -0.454 56.134 56.329 0.432 0.000 2.050 127 c CB 0.884 43.743 42.510 0.582 0.000 2.359 127 c HN 0.980 nan 8.230 nan 0.000 0.527 128 E N 0.830 121.216 120.200 0.309 0.000 2.272 128 E HA 0.706 5.058 4.350 0.005 0.000 0.269 128 E C -0.967 175.708 176.600 0.126 0.000 0.877 128 E CA -0.245 56.233 56.400 0.129 0.000 0.755 128 E CB 1.837 31.550 29.700 0.021 0.000 1.192 128 E HN 0.887 nan 8.360 nan 0.000 0.422 129 A N 0.000 122.839 122.820 0.032 0.000 2.254 129 A HA 0.000 4.323 4.320 0.005 0.000 0.244 129 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 129 A CB 0.000 18.891 19.000 -0.182 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486