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 3hz2_1_D DATA FIRST_RESID 1 DATA SEQUENCE NAAEVIVYEH VNFGGKSFDA TSDQPGAGDN LNDKISSIKV KSGTWRFYEY DATA SEQUENCE INYGGRYWDL GPGEYSSVES AGIPDNSISS FRQI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.537 175.510 0.046 0.000 1.280 1 N CA 0.000 53.070 53.050 0.034 0.000 0.885 1 N CB 0.000 38.505 38.487 0.031 0.000 1.341 2 A N -0.217 122.631 122.820 0.047 0.000 2.435 2 A HA 0.312 4.638 4.320 0.010 0.000 0.686 2 A C 0.493 178.144 177.584 0.111 0.000 0.138 2 A CA -0.225 51.848 52.037 0.061 0.000 0.024 2 A CB -1.394 17.640 19.000 0.058 0.000 3.974 2 A HN 1.688 nan 8.150 nan 0.000 0.548 3 A N 2.070 124.966 122.820 0.126 0.000 2.531 3 A HA 0.536 4.863 4.320 0.010 0.000 0.236 3 A C 0.556 178.428 177.584 0.481 0.000 1.062 3 A CA 1.391 53.593 52.037 0.274 0.000 0.760 3 A CB 0.227 19.259 19.000 0.053 0.000 0.995 3 A HN 1.745 nan 8.150 nan 0.000 0.501 4 E N 0.872 121.406 120.200 0.558 0.000 2.354 4 E HA 0.503 4.859 4.350 0.010 0.000 0.283 4 E C -2.172 174.402 176.600 -0.042 0.000 0.938 4 E CA -0.491 56.064 56.400 0.259 0.000 0.777 4 E CB 1.972 31.738 29.700 0.109 0.000 1.222 4 E HN 0.787 nan 8.360 nan 0.000 0.423 5 V N 5.704 125.338 119.914 -0.466 0.000 2.888 5 V HA 0.600 4.726 4.120 0.010 0.000 0.309 5 V C -1.459 174.392 176.094 -0.404 0.000 1.114 5 V CA -0.542 61.406 62.300 -0.588 0.000 0.940 5 V CB 1.796 32.861 31.823 -1.264 0.000 1.021 5 V HN 0.681 nan 8.190 nan 0.000 0.426 6 I N 6.774 127.194 120.570 -0.250 0.000 2.389 6 I HA 0.563 4.739 4.170 0.010 0.000 0.288 6 I C -0.298 175.665 176.117 -0.256 0.000 0.999 6 I CA -1.006 60.128 61.300 -0.277 0.000 1.129 6 I CB 1.913 39.765 38.000 -0.247 0.000 1.288 6 I HN 0.563 nan 8.210 nan 0.000 0.444 7 V N 3.452 123.190 119.914 -0.293 0.000 2.547 7 V HA 0.590 4.716 4.120 0.010 0.000 0.299 7 V C -1.189 174.733 176.094 -0.285 0.000 1.040 7 V CA -0.584 61.629 62.300 -0.144 0.000 0.913 7 V CB 1.361 33.170 31.823 -0.023 0.000 0.992 7 V HN 0.517 nan 8.190 nan 0.000 0.449 8 Y N 0.819 121.154 120.300 0.058 0.000 2.499 8 Y HA 0.471 5.027 4.550 0.010 0.000 0.347 8 Y C 1.225 177.111 175.900 -0.023 0.000 0.987 8 Y CA -0.700 57.427 58.100 0.044 0.000 1.044 8 Y CB 2.139 40.660 38.460 0.103 0.000 1.245 8 Y HN 0.838 nan 8.280 nan 0.000 0.461 9 E N 0.901 121.129 120.200 0.046 0.000 2.051 9 E HA -0.136 4.220 4.350 0.010 0.000 0.192 9 E C -0.229 176.309 176.600 -0.103 0.000 0.991 9 E CA 1.117 57.441 56.400 -0.125 0.000 0.799 9 E CB 0.157 29.643 29.700 -0.355 0.000 0.748 9 E HN 0.588 nan 8.360 nan 0.000 0.449 10 H N -0.275 118.841 119.070 0.076 0.000 2.595 10 H HA 0.230 4.792 4.556 0.010 0.000 0.346 10 H C 0.065 175.349 175.328 -0.074 0.000 1.181 10 H CA -0.489 55.559 56.048 -0.001 0.000 1.242 10 H CB 1.151 30.909 29.762 -0.007 0.000 1.652 10 H HN 0.036 nan 8.280 nan 0.000 0.548 11 V N -0.784 119.138 119.914 0.014 0.000 3.287 11 V HA 0.043 4.169 4.120 0.010 0.000 0.306 11 V C 0.784 176.708 176.094 -0.283 0.000 1.103 11 V CA -0.330 61.870 62.300 -0.166 0.000 1.159 11 V CB -0.063 31.670 31.823 -0.149 0.000 1.036 11 V HN 1.043 nan 8.190 nan 0.000 0.487 12 N N 0.876 119.223 118.700 -0.588 0.000 2.747 12 N HA -0.211 4.535 4.740 0.010 0.000 0.249 12 N C -0.518 174.594 175.510 -0.662 0.000 1.107 12 N CA 0.733 53.344 53.050 -0.732 0.000 0.707 12 N CB -1.086 37.222 38.487 -0.298 0.000 1.054 12 N HN 0.943 nan 8.380 nan 0.000 0.555 13 F N -3.444 116.307 119.950 -0.333 0.000 3.074 13 F HA -0.246 4.287 4.527 0.011 0.000 0.287 13 F C 1.201 176.832 175.800 -0.282 0.000 0.932 13 F CA 0.377 57.921 58.000 -0.760 0.000 0.995 13 F CB -1.940 36.421 39.000 -1.065 0.000 0.966 13 F HN 0.225 nan 8.300 nan 0.000 0.721 14 G N -0.372 108.462 108.800 0.056 0.000 2.552 14 G HA2 0.765 4.731 3.960 0.010 0.000 0.324 14 G HA3 0.765 4.731 3.960 0.010 0.000 0.324 14 G C 0.463 175.445 174.900 0.137 0.000 1.217 14 G CA 0.156 45.364 45.100 0.180 0.000 0.989 14 G HN 1.188 nan 8.290 nan 0.000 0.490 15 G N -0.348 108.525 108.800 0.122 0.000 2.601 15 G HA2 -0.067 3.900 3.960 0.010 0.000 0.252 15 G HA3 -0.067 3.900 3.960 0.010 0.000 0.252 15 G C 0.201 175.079 174.900 -0.036 0.000 1.294 15 G CA 0.457 45.463 45.100 -0.157 0.000 0.912 15 G HN 1.068 nan 8.290 nan 0.000 0.574 16 K N 0.614 120.956 120.400 -0.096 0.000 2.448 16 K HA 0.528 4.854 4.320 0.010 0.000 0.278 16 K C 0.646 177.246 176.600 0.001 0.000 1.009 16 K CA 0.825 57.100 56.287 -0.018 0.000 0.995 16 K CB 0.382 32.866 32.500 -0.027 0.000 0.917 16 K HN 1.460 nan 8.250 nan 0.000 0.481 17 S N 2.937 118.636 115.700 -0.001 0.000 2.632 17 S HA 0.746 5.222 4.470 0.010 0.000 0.289 17 S C -1.328 173.271 174.600 -0.002 0.000 1.115 17 S CA -0.942 57.178 58.200 -0.132 0.000 0.889 17 S CB 1.027 64.050 63.200 -0.294 0.000 1.116 17 S HN 0.472 nan 8.310 nan 0.000 0.486 18 F N 1.478 121.282 119.950 -0.244 0.000 2.573 18 F HA 0.472 5.005 4.527 0.011 0.000 0.316 18 F C -1.415 174.297 175.800 -0.146 0.000 1.148 18 F CA -0.769 57.159 58.000 -0.120 0.000 0.940 18 F CB 1.851 40.842 39.000 -0.016 0.000 1.214 18 F HN 0.758 nan 8.300 nan 0.000 0.448 19 D N 4.956 124.893 120.400 -0.772 0.000 2.396 19 D HA 0.511 5.157 4.640 0.010 0.000 0.225 19 D C -0.954 174.865 176.300 -0.801 0.000 1.121 19 D CA 0.100 53.744 54.000 -0.593 0.000 0.853 19 D CB 1.424 41.999 40.800 -0.376 0.000 1.043 19 D HN 0.698 nan 8.370 nan 0.000 0.500 20 A N 2.676 125.215 122.820 -0.468 0.000 2.292 20 A HA 0.519 4.845 4.320 0.010 0.000 0.319 20 A C 0.832 178.406 177.584 -0.017 0.000 1.206 20 A CA -0.512 51.418 52.037 -0.179 0.000 0.835 20 A CB 0.825 19.982 19.000 0.261 0.000 1.164 20 A HN 0.542 nan 8.150 nan 0.000 0.505 21 T N -1.694 112.943 114.554 0.138 0.000 3.043 21 T HA 0.389 4.745 4.350 0.010 0.000 0.272 21 T C 0.403 175.315 174.700 0.353 0.000 0.990 21 T CA 0.506 62.763 62.100 0.262 0.000 0.897 21 T CB -0.641 68.300 68.868 0.122 0.000 1.111 21 T HN 1.208 nan 8.240 nan 0.000 0.529 22 S N 0.175 116.111 115.700 0.394 0.000 2.618 22 S HA 0.633 5.109 4.470 0.010 0.000 0.277 22 S C -1.674 173.166 174.600 0.400 0.000 1.138 22 S CA -0.952 57.435 58.200 0.312 0.000 0.844 22 S CB 1.432 64.743 63.200 0.185 0.000 1.127 22 S HN 0.042 nan 8.310 nan 0.000 0.474 23 D N 1.856 122.411 120.400 0.257 0.000 2.443 23 D HA 0.236 4.882 4.640 0.010 0.000 0.239 23 D C -0.299 176.086 176.300 0.142 0.000 1.136 23 D CA 0.431 54.578 54.000 0.245 0.000 0.879 23 D CB 0.264 41.142 40.800 0.129 0.000 1.195 23 D HN 0.373 nan 8.370 nan 0.000 0.443 24 Q N 2.264 122.043 119.800 -0.035 0.000 2.523 24 Q HA 0.204 4.551 4.340 0.010 0.000 0.251 24 Q C -1.922 173.906 176.000 -0.286 0.000 1.033 24 Q CA -1.648 53.969 55.803 -0.310 0.000 0.746 24 Q CB 1.992 30.196 28.738 -0.890 0.000 1.189 24 Q HN 0.286 nan 8.270 nan 0.000 0.508 25 P HA -0.057 nan 4.420 nan 0.000 0.239 25 P C 0.609 177.679 177.300 -0.383 0.000 1.184 25 P CA 0.750 63.535 63.100 -0.524 0.000 0.760 25 P CB 0.413 31.876 31.700 -0.396 0.000 0.884 26 G N -1.187 107.445 108.800 -0.280 0.000 3.695 26 G HA2 0.393 4.359 3.960 0.010 0.000 0.277 26 G HA3 0.393 4.359 3.960 0.010 0.000 0.277 26 G C 0.653 175.450 174.900 -0.170 0.000 1.001 26 G CA 0.416 45.397 45.100 -0.197 0.000 0.837 26 G HN 0.240 nan 8.290 nan 0.000 0.492 27 A N -1.382 121.286 122.820 -0.252 0.000 2.952 27 A HA 0.351 4.678 4.320 0.010 0.000 0.252 27 A C 1.745 179.249 177.584 -0.133 0.000 1.323 27 A CA 1.537 53.497 52.037 -0.127 0.000 0.957 27 A CB -1.563 17.538 19.000 0.168 0.000 1.130 27 A HN 2.541 nan 8.150 nan 0.000 0.799 28 G N -1.805 106.746 108.800 -0.415 0.000 2.685 28 G HA2 0.240 4.206 3.960 0.010 0.000 0.387 28 G HA3 0.240 4.206 3.960 0.010 0.000 0.387 28 G C -0.798 173.726 174.900 -0.626 0.000 1.324 28 G CA 0.121 44.725 45.100 -0.827 0.000 0.878 28 G HN 1.216 nan 8.290 nan 0.000 0.527 29 D N 0.982 120.898 120.400 -0.807 0.000 2.349 29 D HA 0.326 4.973 4.640 0.010 0.000 0.266 29 D C 1.241 177.429 176.300 -0.187 0.000 1.293 29 D CA 1.149 54.937 54.000 -0.353 0.000 0.926 29 D CB 0.012 40.681 40.800 -0.218 0.000 1.090 29 D HN 0.805 nan 8.370 nan 0.000 0.502 30 N N 2.301 120.924 118.700 -0.128 0.000 2.721 30 N HA -0.222 4.524 4.740 0.010 0.000 0.249 30 N C -0.244 175.238 175.510 -0.046 0.000 1.072 30 N CA -0.043 52.967 53.050 -0.067 0.000 0.710 30 N CB -0.414 38.048 38.487 -0.041 0.000 0.993 30 N HN 0.453 nan 8.380 nan 0.000 0.547 31 L N -0.428 120.765 121.223 -0.051 0.000 2.906 31 L HA 0.177 4.523 4.340 0.010 0.000 0.255 31 L C 0.593 177.487 176.870 0.041 0.000 1.166 31 L CA -0.435 54.407 54.840 0.003 0.000 0.977 31 L CB 0.138 42.214 42.059 0.029 0.000 1.313 31 L HN 0.202 nan 8.230 nan 0.000 0.549 32 N N 1.210 119.923 118.700 0.021 0.000 2.454 32 N HA -0.066 4.680 4.740 0.010 0.000 0.260 32 N C 0.071 175.618 175.510 0.062 0.000 1.218 32 N CA 0.734 53.815 53.050 0.051 0.000 0.904 32 N CB 0.320 38.821 38.487 0.022 0.000 1.065 32 N HN 0.055 nan 8.380 nan 0.000 0.462 33 D N 1.670 122.125 120.400 0.091 0.000 2.772 33 D HA -0.195 4.451 4.640 0.010 0.000 0.233 33 D C -0.000 176.336 176.300 0.060 0.000 1.143 33 D CA 0.959 55.008 54.000 0.081 0.000 0.700 33 D CB -0.563 40.282 40.800 0.075 0.000 1.076 33 D HN 0.768 nan 8.370 nan 0.000 0.430 34 K N -0.987 119.448 120.400 0.058 0.000 2.574 34 K HA 0.224 4.550 4.320 0.010 0.000 0.215 34 K C 0.834 177.457 176.600 0.038 0.000 1.485 34 K CA -0.365 55.948 56.287 0.044 0.000 1.006 34 K CB 1.070 33.588 32.500 0.030 0.000 1.254 34 K HN 0.104 nan 8.250 nan 0.000 0.580 35 I N 2.002 122.601 120.570 0.048 0.000 2.741 35 I HA -0.123 4.053 4.170 0.010 0.000 0.288 35 I C 0.715 176.825 176.117 -0.012 0.000 1.192 35 I CA 0.633 61.952 61.300 0.032 0.000 1.426 35 I CB 0.895 38.920 38.000 0.041 0.000 1.367 35 I HN 0.112 nan 8.210 nan 0.000 0.563 36 S N 2.587 118.286 115.700 -0.001 0.000 2.589 36 S HA 0.130 4.606 4.470 0.010 0.000 0.235 36 S C 0.100 174.656 174.600 -0.073 0.000 1.051 36 S CA -0.208 57.969 58.200 -0.039 0.000 0.978 36 S CB 0.466 63.665 63.200 -0.002 0.000 0.929 36 S HN 0.818 nan 8.310 nan 0.000 0.523 37 S N 0.698 116.390 115.700 -0.014 0.000 2.556 37 S HA 0.825 5.301 4.470 0.010 0.000 0.271 37 S C -1.200 173.531 174.600 0.218 0.000 1.135 37 S CA -0.806 57.382 58.200 -0.021 0.000 0.858 37 S CB 1.661 64.666 63.200 -0.325 0.000 1.114 37 S HN 0.181 nan 8.310 nan 0.000 0.468 38 I N 0.480 121.233 120.570 0.304 0.000 2.827 38 I HA 0.488 4.664 4.170 0.010 0.000 0.298 38 I C -1.061 175.332 176.117 0.461 0.000 1.235 38 I CA -0.758 60.729 61.300 0.312 0.000 1.021 38 I CB 2.739 40.686 38.000 -0.089 0.000 1.259 38 I HN 0.587 nan 8.210 nan 0.000 0.427 39 K N 4.219 124.811 120.400 0.319 0.000 2.559 39 K HA 0.475 4.801 4.320 0.010 0.000 0.249 39 K C -1.295 175.368 176.600 0.105 0.000 0.958 39 K CA -0.571 55.821 56.287 0.174 0.000 0.901 39 K CB 2.322 34.843 32.500 0.034 0.000 1.124 39 K HN 0.256 nan 8.250 nan 0.000 0.437 40 V N 5.263 125.289 119.914 0.186 0.000 2.356 40 V HA 0.043 4.169 4.120 0.010 0.000 0.258 40 V C 1.160 177.332 176.094 0.130 0.000 1.065 40 V CA -0.188 62.207 62.300 0.159 0.000 0.935 40 V CB 0.551 32.572 31.823 0.330 0.000 1.061 40 V HN 0.645 nan 8.190 nan 0.000 0.484 41 K N 2.789 123.235 120.400 0.078 0.000 2.057 41 K HA 0.008 4.334 4.320 0.010 0.000 0.206 41 K C 0.744 177.414 176.600 0.116 0.000 1.050 41 K CA 1.106 57.435 56.287 0.069 0.000 0.935 41 K CB 0.080 32.604 32.500 0.040 0.000 0.715 41 K HN 0.776 nan 8.250 nan 0.000 0.439 42 S N -1.769 114.049 115.700 0.197 0.000 2.552 42 S HA 0.584 5.060 4.470 0.010 0.000 0.272 42 S C -0.107 174.680 174.600 0.312 0.000 1.150 42 S CA -0.416 57.906 58.200 0.204 0.000 0.849 42 S CB 2.145 65.433 63.200 0.146 0.000 1.113 42 S HN 0.529 nan 8.310 nan 0.000 0.458 43 G N 0.780 109.695 108.800 0.193 0.000 2.796 43 G HA2 0.132 4.098 3.960 0.010 0.000 0.571 43 G HA3 0.132 4.098 3.960 0.010 0.000 0.571 43 G C -0.580 174.413 174.900 0.155 0.000 1.370 43 G CA -0.372 44.790 45.100 0.103 0.000 0.856 43 G HN 1.425 nan 8.290 nan 0.000 0.538 44 T N 0.558 115.096 114.554 -0.025 0.000 2.807 44 T HA 0.608 4.964 4.350 0.010 0.000 0.279 44 T C -0.833 173.802 174.700 -0.109 0.000 0.993 44 T CA -0.009 62.131 62.100 0.067 0.000 0.970 44 T CB 1.168 70.055 68.868 0.032 0.000 0.950 44 T HN 0.568 nan 8.240 nan 0.000 0.441 45 W N 1.870 123.194 121.300 0.040 0.000 2.736 45 W HA 0.631 5.297 4.660 0.009 0.000 0.335 45 W C 0.218 176.633 176.519 -0.173 0.000 1.059 45 W CA -1.101 56.179 57.345 -0.109 0.000 1.226 45 W CB 1.225 30.553 29.460 -0.220 0.000 1.416 45 W HN 0.410 nan 8.180 nan 0.000 0.505 46 R N 2.509 122.972 120.500 -0.063 0.000 2.338 46 R HA 0.606 4.952 4.340 0.010 0.000 0.317 46 R C -1.581 174.634 176.300 -0.142 0.000 0.968 46 R CA -0.502 55.568 56.100 -0.051 0.000 0.849 46 R CB 0.560 30.784 30.300 -0.127 0.000 1.128 46 R HN 0.390 nan 8.270 nan 0.000 0.448 47 F N 4.152 124.263 119.950 0.270 0.000 2.444 47 F HA 0.395 4.927 4.527 0.009 0.000 0.342 47 F C -0.613 175.400 175.800 0.356 0.000 1.121 47 F CA -0.572 57.672 58.000 0.407 0.000 0.997 47 F CB 1.111 40.307 39.000 0.326 0.000 1.130 47 F HN 0.407 nan 8.300 nan 0.000 0.454 48 Y N 1.009 121.638 120.300 0.548 0.000 2.457 48 Y HA 0.223 4.778 4.550 0.009 0.000 0.333 48 Y C 1.431 177.547 175.900 0.360 0.000 1.119 48 Y CA -0.818 57.517 58.100 0.393 0.000 1.143 48 Y CB 1.433 40.074 38.460 0.302 0.000 1.230 48 Y HN 0.679 nan 8.280 nan 0.000 0.469 49 E N 0.616 121.032 120.200 0.359 0.000 2.435 49 E HA -0.015 4.341 4.350 0.010 0.000 0.195 49 E C -0.833 175.858 176.600 0.152 0.000 1.029 49 E CA 0.703 57.215 56.400 0.187 0.000 0.865 49 E CB 0.162 29.852 29.700 -0.017 0.000 0.833 49 E HN 0.638 nan 8.360 nan 0.000 0.510 50 Y N 0.958 121.414 120.300 0.259 0.000 2.570 50 Y HA 0.303 4.857 4.550 0.007 0.000 0.345 50 Y C 0.858 176.785 175.900 0.045 0.000 1.014 50 Y CA -2.096 56.080 58.100 0.127 0.000 1.063 50 Y CB 1.208 39.720 38.460 0.088 0.000 1.272 50 Y HN -0.078 nan 8.280 nan 0.000 0.477 51 I N 0.070 120.727 120.570 0.146 0.000 3.112 51 I HA 0.012 4.188 4.170 0.010 0.000 0.284 51 I C 0.237 176.241 176.117 -0.189 0.000 1.227 51 I CA -0.453 60.813 61.300 -0.056 0.000 1.369 51 I CB 0.117 38.069 38.000 -0.079 0.000 1.376 51 I HN 0.907 nan 8.210 nan 0.000 0.608 52 N N 2.997 121.426 118.700 -0.450 0.000 2.735 52 N HA -0.279 4.467 4.740 0.010 0.000 0.248 52 N C -0.509 174.647 175.510 -0.591 0.000 1.083 52 N CA 1.306 54.003 53.050 -0.590 0.000 0.703 52 N CB -1.995 36.333 38.487 -0.265 0.000 1.005 52 N HN 0.812 nan 8.380 nan 0.000 0.550 53 Y N -3.144 116.952 120.300 -0.341 0.000 3.168 53 Y HA -0.249 4.307 4.550 0.010 0.000 0.207 53 Y C 1.317 176.758 175.900 -0.765 0.000 1.280 53 Y CA 0.397 57.898 58.100 -0.998 0.000 1.235 53 Y CB -1.665 36.132 38.460 -1.105 0.000 1.370 53 Y HN 0.356 nan 8.280 nan 0.000 0.537 54 G N -0.241 108.495 108.800 -0.108 0.000 2.471 54 G HA2 0.720 4.686 3.960 0.010 0.000 0.332 54 G HA3 0.720 4.686 3.960 0.010 0.000 0.332 54 G C 0.433 175.487 174.900 0.257 0.000 1.176 54 G CA 0.157 45.352 45.100 0.160 0.000 0.949 54 G HN 1.120 nan 8.290 nan 0.000 0.488 55 G N -0.063 108.872 108.800 0.224 0.000 2.645 55 G HA2 -0.206 3.760 3.960 0.010 0.000 0.239 55 G HA3 -0.206 3.760 3.960 0.010 0.000 0.239 55 G C 0.244 175.160 174.900 0.027 0.000 1.331 55 G CA -0.107 44.949 45.100 -0.072 0.000 0.890 55 G HN 0.843 nan 8.290 nan 0.000 0.572 56 R N -0.411 119.966 120.500 -0.205 0.000 2.738 56 R HA 0.539 4.885 4.340 0.010 0.000 0.268 56 R C 0.172 176.119 176.300 -0.587 0.000 1.062 56 R CA 0.777 56.617 56.100 -0.433 0.000 1.158 56 R CB 0.299 30.241 30.300 -0.597 0.000 1.046 56 R HN 0.803 nan 8.270 nan 0.000 0.493 57 Y N -2.159 117.520 120.300 -1.036 0.000 2.615 57 Y HA 0.623 5.180 4.550 0.011 0.000 0.341 57 Y C -1.579 173.693 175.900 -1.046 0.000 1.089 57 Y CA -1.520 55.996 58.100 -0.973 0.000 1.049 57 Y CB 1.470 39.304 38.460 -1.044 0.000 1.296 57 Y HN 0.403 nan 8.280 nan 0.000 0.470 58 W N 1.582 122.924 121.300 0.070 0.000 2.957 58 W HA 0.316 4.980 4.660 0.007 0.000 0.336 58 W C -1.622 175.015 176.519 0.198 0.000 1.087 58 W CA -0.696 56.687 57.345 0.064 0.000 1.235 58 W CB 2.549 32.018 29.460 0.016 0.000 1.399 58 W HN 0.555 nan 8.180 nan 0.000 0.480 59 D N 3.432 124.027 120.400 0.325 0.000 2.233 59 D HA 0.513 5.159 4.640 0.010 0.000 0.240 59 D C -0.328 176.127 176.300 0.259 0.000 1.074 59 D CA -0.206 53.960 54.000 0.277 0.000 0.838 59 D CB 2.084 42.994 40.800 0.182 0.000 1.124 59 D HN 0.085 nan 8.370 nan 0.000 0.475 60 L N 1.612 123.025 121.223 0.316 0.000 2.356 60 L HA 0.581 4.927 4.340 0.010 0.000 0.277 60 L C 1.001 178.062 176.870 0.318 0.000 0.996 60 L CA -0.898 54.083 54.840 0.235 0.000 0.822 60 L CB 2.051 44.111 42.059 0.002 0.000 1.256 60 L HN 0.308 nan 8.230 nan 0.000 0.413 61 G N 2.443 111.426 108.800 0.304 0.000 2.537 61 G HA2 0.535 4.501 3.960 0.010 0.000 0.297 61 G HA3 0.535 4.501 3.960 0.010 0.000 0.297 61 G C -2.693 172.399 174.900 0.321 0.000 1.310 61 G CA -1.470 43.795 45.100 0.275 0.000 1.027 61 G HN 0.327 nan 8.290 nan 0.000 0.505 62 P HA 0.348 nan 4.420 nan 0.000 0.261 62 P C 0.474 177.859 177.300 0.141 0.000 1.173 62 P CA 1.337 64.552 63.100 0.191 0.000 0.760 62 P CB 0.819 32.596 31.700 0.128 0.000 0.783 63 G N 1.919 110.776 108.800 0.096 0.000 2.359 63 G HA2 0.141 4.107 3.960 0.010 0.000 0.293 63 G HA3 0.141 4.107 3.960 0.010 0.000 0.293 63 G C -1.914 172.870 174.900 -0.192 0.000 1.300 63 G CA -0.730 44.312 45.100 -0.096 0.000 0.888 63 G HN 0.403 nan 8.290 nan 0.000 0.541 64 E N -0.641 119.314 120.200 -0.408 0.000 2.238 64 E HA 0.550 4.906 4.350 0.010 0.000 0.267 64 E C -1.674 174.642 176.600 -0.474 0.000 0.887 64 E CA -0.688 55.565 56.400 -0.244 0.000 0.769 64 E CB 2.436 32.081 29.700 -0.091 0.000 1.187 64 E HN 0.419 nan 8.360 nan 0.000 0.416 65 Y N 0.836 121.248 120.300 0.187 0.000 2.646 65 Y HA 0.080 4.637 4.550 0.011 0.000 0.334 65 Y C 1.245 177.130 175.900 -0.025 0.000 1.004 65 Y CA -0.730 57.405 58.100 0.058 0.000 1.301 65 Y CB 1.246 39.689 38.460 -0.028 0.000 1.093 65 Y HN 0.547 nan 8.280 nan 0.000 0.530 66 S N -0.294 115.364 115.700 -0.069 0.000 2.465 66 S HA -0.084 4.392 4.470 0.010 0.000 0.241 66 S C 0.755 175.130 174.600 -0.374 0.000 1.000 66 S CA 0.861 58.746 58.200 -0.525 0.000 0.964 66 S CB 0.073 63.048 63.200 -0.376 0.000 0.763 66 S HN 0.423 nan 8.310 nan 0.000 0.512 67 S N -0.004 115.598 115.700 -0.163 0.000 2.614 67 S HA 0.433 4.909 4.470 0.010 0.000 0.275 67 S C 0.673 175.217 174.600 -0.093 0.000 1.161 67 S CA -0.355 57.765 58.200 -0.134 0.000 0.969 67 S CB 1.622 64.752 63.200 -0.117 0.000 1.059 67 S HN 0.506 nan 8.310 nan 0.000 0.482 68 V N 3.056 122.886 119.914 -0.141 0.000 2.469 68 V HA -0.083 4.043 4.120 0.010 0.000 0.251 68 V C 1.886 177.841 176.094 -0.231 0.000 1.064 68 V CA 1.955 64.122 62.300 -0.221 0.000 1.066 68 V CB -1.115 30.535 31.823 -0.289 0.000 0.667 68 V HN 0.903 nan 8.190 nan 0.000 0.461 69 E N 1.900 121.992 120.200 -0.180 0.000 2.209 69 E HA -0.174 4.182 4.350 0.010 0.000 0.196 69 E C 2.372 178.903 176.600 -0.116 0.000 0.993 69 E CA 1.568 57.869 56.400 -0.166 0.000 0.819 69 E CB -0.266 29.361 29.700 -0.122 0.000 0.745 69 E HN 0.910 nan 8.360 nan 0.000 0.477 70 S N 0.410 116.070 115.700 -0.068 0.000 2.474 70 S HA 0.001 4.477 4.470 0.010 0.000 0.235 70 S C 1.858 176.471 174.600 0.023 0.000 0.997 70 S CA 0.699 58.896 58.200 -0.006 0.000 0.949 70 S CB 0.199 63.419 63.200 0.034 0.000 0.766 70 S HN 0.234 nan 8.310 nan 0.000 0.517 71 A N 0.321 123.112 122.820 -0.049 0.000 2.379 71 A HA 0.639 4.966 4.320 0.010 0.000 0.236 71 A C 1.584 179.064 177.584 -0.173 0.000 1.272 71 A CA 0.247 52.225 52.037 -0.098 0.000 0.886 71 A CB -0.975 17.825 19.000 -0.334 0.000 0.962 71 A HN 1.445 nan 8.150 nan 0.000 0.504 72 G N -0.492 108.197 108.800 -0.184 0.000 2.148 72 G HA2 -0.238 3.729 3.960 0.010 0.000 0.254 72 G HA3 -0.238 3.729 3.960 0.010 0.000 0.254 72 G C 0.062 174.614 174.900 -0.579 0.000 0.981 72 G CA 0.478 45.450 45.100 -0.212 0.000 0.670 72 G HN 0.516 nan 8.290 nan 0.000 0.528 73 I N 1.329 121.451 120.570 -0.748 0.000 2.353 73 I HA 0.324 4.500 4.170 0.010 0.000 0.293 73 I C -1.991 173.750 176.117 -0.626 0.000 0.992 73 I CA -2.553 58.069 61.300 -1.131 0.000 1.268 73 I CB 1.692 39.101 38.000 -0.985 0.000 1.387 73 I HN -0.167 nan 8.210 nan 0.000 0.478 74 P HA 0.011 nan 4.420 nan 0.000 0.268 74 P C -0.754 176.420 177.300 -0.209 0.000 1.205 74 P CA -0.148 62.798 63.100 -0.257 0.000 0.771 74 P CB 0.467 32.080 31.700 -0.146 0.000 0.858 75 D N 2.429 122.749 120.400 -0.133 0.000 2.399 75 D HA 0.000 4.646 4.640 0.010 0.000 0.241 75 D C 0.290 176.560 176.300 -0.049 0.000 1.133 75 D CA 0.523 54.466 54.000 -0.095 0.000 0.890 75 D CB -0.144 40.616 40.800 -0.066 0.000 1.201 75 D HN 0.281 nan 8.370 nan 0.000 0.432 76 N N 1.342 120.026 118.700 -0.027 0.000 2.727 76 N HA -0.205 4.541 4.740 0.010 0.000 0.249 76 N C 0.086 175.617 175.510 0.034 0.000 1.048 76 N CA 1.190 54.248 53.050 0.014 0.000 0.714 76 N CB -1.515 36.987 38.487 0.024 0.000 0.959 76 N HN 0.399 nan 8.380 nan 0.000 0.544 77 S N -2.261 113.455 115.700 0.028 0.000 2.649 77 S HA 0.286 4.762 4.470 0.010 0.000 0.246 77 S C 0.547 175.236 174.600 0.148 0.000 1.057 77 S CA -0.454 57.794 58.200 0.080 0.000 1.051 77 S CB 0.702 63.929 63.200 0.046 0.000 1.018 77 S HN 0.278 nan 8.310 nan 0.000 0.569 78 I N 2.820 123.476 120.570 0.144 0.000 2.618 78 I HA 0.136 4.312 4.170 0.010 0.000 0.284 78 I C 0.648 176.934 176.117 0.281 0.000 1.146 78 I CA 0.110 61.574 61.300 0.274 0.000 1.425 78 I CB 1.203 39.386 38.000 0.304 0.000 1.383 78 I HN 0.227 nan 8.210 nan 0.000 0.562 79 S N 2.633 118.524 115.700 0.319 0.000 2.632 79 S HA 0.164 4.640 4.470 0.010 0.000 0.237 79 S C -0.135 174.564 174.600 0.166 0.000 1.037 79 S CA -0.180 58.154 58.200 0.224 0.000 1.009 79 S CB 0.386 63.718 63.200 0.221 0.000 0.974 79 S HN 0.838 nan 8.310 nan 0.000 0.544 80 S N 1.091 116.962 115.700 0.285 0.000 2.578 80 S HA 0.769 5.245 4.470 0.010 0.000 0.272 80 S C -1.467 173.441 174.600 0.513 0.000 1.145 80 S CA -1.052 57.241 58.200 0.155 0.000 0.835 80 S CB 1.334 64.443 63.200 -0.152 0.000 1.104 80 S HN 0.425 nan 8.310 nan 0.000 0.458 81 F N -1.142 119.074 119.950 0.443 0.000 2.678 81 F HA 0.915 5.447 4.527 0.009 0.000 0.308 81 F C -0.924 175.107 175.800 0.384 0.000 1.118 81 F CA -1.023 57.174 58.000 0.329 0.000 0.959 81 F CB 1.194 40.135 39.000 -0.097 0.000 1.305 81 F HN 1.081 nan 8.300 nan 0.000 0.443 82 R N 1.006 121.765 120.500 0.431 0.000 2.734 82 R HA 0.571 4.917 4.340 0.010 0.000 0.271 82 R C -1.769 174.465 176.300 -0.110 0.000 1.021 82 R CA -1.223 54.983 56.100 0.177 0.000 0.893 82 R CB 1.746 31.887 30.300 -0.264 0.000 1.244 82 R HN 0.808 nan 8.270 nan 0.000 0.464 83 Q N 1.249 120.721 119.800 -0.547 0.000 2.354 83 Q HA 0.471 4.817 4.340 0.010 0.000 0.244 83 Q C 0.193 175.924 176.000 -0.448 0.000 0.969 83 Q CA -0.333 54.949 55.803 -0.868 0.000 0.885 83 Q CB 1.041 29.202 28.738 -0.961 0.000 1.241 83 Q HN 0.561 nan 8.270 nan 0.000 0.461 84 I N 0.000 120.345 120.570 -0.375 0.000 2.984 84 I HA 0.000 4.176 4.170 0.010 0.000 0.288 84 I CA 0.000 61.163 61.300 -0.229 0.000 1.566 84 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 84 I HN 0.000 nan 8.210 nan 0.000 0.494