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 3g1j_1_A DATA FIRST_RESID 0 DATA SEQUENCE GVDRDYLQSE YGVLKAGQCY KVVRSFRDYR NINYERGDVX RFLGSNFVPY DATA SEQUENCE ESGLSLFFDK NGSERQIXLC VRPEFQXEIA HHLDSYFCKL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.851 174.900 -0.082 0.000 0.946 0 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 1 V N 1.430 121.253 119.914 -0.152 0.000 2.814 1 V HA 0.296 4.416 4.120 -0.000 0.000 0.307 1 V C 0.023 175.982 176.094 -0.224 0.000 1.089 1 V CA 0.393 62.526 62.300 -0.277 0.000 1.212 1 V CB 1.271 32.673 31.823 -0.702 0.000 0.912 1 V HN 0.672 nan 8.190 nan 0.000 0.497 2 D N 6.037 126.340 120.400 -0.161 0.000 2.342 2 D HA 0.100 4.740 4.640 -0.000 0.000 0.260 2 D C 1.287 177.560 176.300 -0.045 0.000 1.278 2 D CA -0.040 53.936 54.000 -0.040 0.000 0.910 2 D CB 0.649 41.507 40.800 0.097 0.000 1.079 2 D HN 0.535 nan 8.370 nan 0.000 0.496 3 R N 2.987 123.430 120.500 -0.095 0.000 2.159 3 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 3 R C 0.698 176.953 176.300 -0.074 0.000 1.131 3 R CA 0.762 56.786 56.100 -0.127 0.000 0.982 3 R CB -0.090 30.137 30.300 -0.122 0.000 0.868 3 R HN 0.484 nan 8.270 nan 0.000 0.453 4 D N -0.155 120.219 120.400 -0.042 0.000 2.309 4 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 4 D C 1.252 177.451 176.300 -0.168 0.000 0.968 4 D CA 0.962 54.900 54.000 -0.104 0.000 0.882 4 D CB -0.158 40.560 40.800 -0.137 0.000 0.918 4 D HN 0.321 nan 8.370 nan 0.000 0.503 5 Y N -0.034 120.213 120.300 -0.088 0.000 2.523 5 Y HA 0.172 4.722 4.550 0.000 0.000 0.279 5 Y C 0.980 176.845 175.900 -0.057 0.000 1.139 5 Y CA -0.046 58.015 58.100 -0.065 0.000 1.296 5 Y CB 0.316 38.735 38.460 -0.070 0.000 1.045 5 Y HN -0.152 nan 8.280 nan 0.000 0.538 6 L N 0.806 122.046 121.223 0.027 0.000 2.375 6 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 6 L C 0.252 177.127 176.870 0.009 0.000 1.107 6 L CA -0.548 54.292 54.840 0.000 0.000 0.806 6 L CB 0.991 42.984 42.059 -0.110 0.000 1.146 6 L HN 0.048 nan 8.230 nan 0.000 0.447 7 Q N 0.763 120.599 119.800 0.061 0.000 2.304 7 Q HA 0.047 4.386 4.340 -0.000 0.000 0.260 7 Q C 0.893 176.938 176.000 0.073 0.000 0.965 7 Q CA -0.164 55.688 55.803 0.083 0.000 0.898 7 Q CB 1.240 30.069 28.738 0.152 0.000 1.196 7 Q HN 0.791 nan 8.270 nan 0.000 0.402 8 S N 2.678 118.415 115.700 0.061 0.000 2.489 8 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 8 S C -0.123 174.592 174.600 0.190 0.000 0.995 8 S CA 0.314 58.550 58.200 0.060 0.000 0.934 8 S CB 0.196 63.415 63.200 0.032 0.000 0.771 8 S HN 0.692 nan 8.310 nan 0.000 0.522 9 E N -0.466 119.858 120.200 0.207 0.000 2.314 9 E HA 0.467 4.817 4.350 -0.000 0.000 0.272 9 E C -2.125 174.607 176.600 0.219 0.000 0.884 9 E CA -0.716 55.814 56.400 0.217 0.000 0.753 9 E CB 1.994 31.750 29.700 0.092 0.000 1.213 9 E HN 0.373 nan 8.360 nan 0.000 0.432 10 Y N 1.534 121.828 120.300 -0.010 0.000 2.344 10 Y HA 0.370 4.920 4.550 0.000 0.000 0.328 10 Y C 0.449 176.240 175.900 -0.181 0.000 1.067 10 Y CA 0.477 58.525 58.100 -0.086 0.000 1.247 10 Y CB 0.858 39.283 38.460 -0.059 0.000 1.113 10 Y HN 0.859 nan 8.280 nan 0.000 0.465 11 G N 2.673 111.240 108.800 -0.388 0.000 2.651 11 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.315 11 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.315 11 G C 0.872 175.689 174.900 -0.139 0.000 1.258 11 G CA 0.517 45.460 45.100 -0.262 0.000 1.002 11 G HN 1.118 nan 8.290 nan 0.000 0.551 12 V N 1.499 121.351 119.914 -0.103 0.000 2.913 12 V HA 0.219 4.339 4.120 -0.000 0.000 0.260 12 V C 1.439 177.470 176.094 -0.104 0.000 1.098 12 V CA 1.669 63.945 62.300 -0.041 0.000 1.121 12 V CB -0.545 31.298 31.823 0.034 0.000 0.714 12 V HN 0.411 nan 8.190 nan 0.000 0.487 13 L N 1.820 122.819 121.223 -0.374 0.000 2.313 13 L HA 0.349 4.688 4.340 -0.000 0.000 0.282 13 L C 0.096 176.783 176.870 -0.306 0.000 1.092 13 L CA 0.369 54.732 54.840 -0.795 0.000 0.831 13 L CB 0.570 41.581 42.059 -1.748 0.000 1.159 13 L HN 0.074 nan 8.230 nan 0.000 0.442 14 K N 3.205 123.684 120.400 0.133 0.000 2.376 14 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 14 K C -0.486 176.415 176.600 0.501 0.000 0.939 14 K CA -0.696 55.784 56.287 0.322 0.000 0.809 14 K CB 1.830 34.465 32.500 0.225 0.000 1.121 14 K HN 0.639 nan 8.250 nan 0.000 0.425 15 A N 2.238 125.297 122.820 0.397 0.000 2.546 15 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 15 A C 1.153 178.814 177.584 0.128 0.000 1.063 15 A CA 1.241 53.365 52.037 0.145 0.000 0.757 15 A CB -0.536 18.431 19.000 -0.055 0.000 0.991 15 A HN 1.138 nan 8.150 nan 0.000 0.503 16 G N 0.903 109.768 108.800 0.109 0.000 2.217 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 16 G C 0.249 175.222 174.900 0.122 0.000 0.990 16 G CA 0.355 45.510 45.100 0.092 0.000 0.627 16 G HN 0.859 nan 8.290 nan 0.000 0.522 17 Q N -0.084 119.833 119.800 0.194 0.000 2.227 17 Q HA 0.581 4.920 4.340 -0.000 0.000 0.245 17 Q C 0.084 176.149 176.000 0.107 0.000 0.926 17 Q CA -0.184 55.678 55.803 0.098 0.000 0.895 17 Q CB 1.739 30.507 28.738 0.051 0.000 1.230 17 Q HN 0.356 nan 8.270 nan 0.000 0.450 18 C N 1.855 121.095 119.300 -0.100 0.000 2.366 18 C HA 0.612 5.072 4.460 -0.000 0.000 0.345 18 C C -0.659 174.152 174.990 -0.298 0.000 1.209 18 C CA -0.455 58.562 59.018 -0.002 0.000 2.050 18 C CB -0.232 27.531 27.740 0.039 0.000 2.359 18 C HN 0.623 nan 8.230 nan 0.000 0.527 19 Y N 0.783 121.225 120.300 0.237 0.000 2.477 19 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 19 Y C 0.098 176.145 175.900 0.245 0.000 0.981 19 Y CA -0.698 57.557 58.100 0.259 0.000 1.033 19 Y CB 1.181 39.850 38.460 0.348 0.000 1.245 19 Y HN 0.520 nan 8.280 nan 0.000 0.455 20 K N 2.119 122.712 120.400 0.322 0.000 2.172 20 K HA 0.548 4.868 4.320 -0.000 0.000 0.276 20 K C -1.078 175.663 176.600 0.234 0.000 1.013 20 K CA -0.534 55.888 56.287 0.226 0.000 0.913 20 K CB 0.943 33.525 32.500 0.137 0.000 1.055 20 K HN 0.559 nan 8.250 nan 0.000 0.461 21 V N 5.743 125.745 119.914 0.145 0.000 2.446 21 V HA -0.024 4.096 4.120 -0.000 0.000 0.276 21 V C 1.076 177.180 176.094 0.017 0.000 1.030 21 V CA -0.040 62.270 62.300 0.017 0.000 1.033 21 V CB 0.883 32.708 31.823 0.003 0.000 0.993 21 V HN 0.754 nan 8.190 nan 0.000 0.477 22 V N 2.429 122.331 119.914 -0.020 0.000 3.578 22 V HA 0.431 4.550 4.120 -0.000 0.000 0.290 22 V C 0.687 176.743 176.094 -0.063 0.000 1.376 22 V CA 0.133 62.419 62.300 -0.024 0.000 1.083 22 V CB -0.260 31.553 31.823 -0.017 0.000 0.911 22 V HN 0.747 nan 8.190 nan 0.000 0.433 23 R N 0.556 121.024 120.500 -0.053 0.000 2.533 23 R HA 0.515 4.855 4.340 -0.000 0.000 0.288 23 R C -0.676 175.744 176.300 0.199 0.000 1.039 23 R CA -0.209 55.883 56.100 -0.013 0.000 0.909 23 R CB 2.129 32.290 30.300 -0.232 0.000 1.195 23 R HN 0.366 nan 8.270 nan 0.000 0.438 24 S N 3.961 119.742 115.700 0.136 0.000 2.558 24 S HA 0.260 4.730 4.470 -0.000 0.000 0.288 24 S C -0.485 174.290 174.600 0.292 0.000 1.318 24 S CA 0.130 58.403 58.200 0.122 0.000 1.056 24 S CB 0.109 63.329 63.200 0.033 0.000 0.853 24 S HN 0.421 nan 8.310 nan 0.000 0.505 25 F N -0.343 119.681 119.950 0.124 0.000 2.668 25 F HA 0.696 5.223 4.527 -0.000 0.000 0.309 25 F C -0.872 175.004 175.800 0.127 0.000 1.117 25 F CA -1.408 56.657 58.000 0.108 0.000 0.951 25 F CB 1.296 40.295 39.000 -0.003 0.000 1.323 25 F HN 0.279 nan 8.300 nan 0.000 0.451 26 R N 1.774 122.426 120.500 0.255 0.000 2.514 26 R HA 0.355 4.695 4.340 -0.000 0.000 0.301 26 R C -1.048 175.452 176.300 0.333 0.000 0.962 26 R CA -0.896 55.299 56.100 0.159 0.000 0.882 26 R CB 1.826 32.171 30.300 0.075 0.000 1.143 26 R HN 0.871 nan 8.270 nan 0.000 0.452 27 D N 0.796 121.400 120.400 0.339 0.000 2.478 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.274 27 D C 0.863 177.295 176.300 0.220 0.000 1.234 27 D CA -0.401 53.813 54.000 0.356 0.000 1.069 27 D CB 0.191 41.258 40.800 0.445 0.000 1.113 27 D HN 0.539 nan 8.370 nan 0.000 0.571 28 Y N -0.412 119.934 120.300 0.076 0.000 2.333 28 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 28 Y C 1.839 177.728 175.900 -0.017 0.000 1.144 28 Y CA 1.249 59.341 58.100 -0.013 0.000 1.228 28 Y CB 0.186 38.587 38.460 -0.098 0.000 0.985 28 Y HN 0.155 nan 8.280 nan 0.000 0.542 29 R N 0.960 121.470 120.500 0.018 0.000 2.320 29 R HA 0.000 4.340 4.340 -0.000 0.000 0.211 29 R C 0.565 176.821 176.300 -0.074 0.000 0.931 29 R CA 0.532 56.600 56.100 -0.054 0.000 1.071 29 R CB -0.642 29.678 30.300 0.033 0.000 1.025 29 R HN 0.312 nan 8.270 nan 0.000 0.495 30 N N 0.529 119.193 118.700 -0.060 0.000 2.714 30 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 30 N C -0.816 174.654 175.510 -0.066 0.000 1.117 30 N CA 0.429 53.452 53.050 -0.045 0.000 0.719 30 N CB -0.335 38.111 38.487 -0.068 0.000 1.081 30 N HN 0.161 nan 8.380 nan 0.000 0.557 31 I N 1.388 121.916 120.570 -0.069 0.000 2.441 31 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 31 I C 1.005 176.899 176.117 -0.372 0.000 1.049 31 I CA -0.077 61.089 61.300 -0.224 0.000 1.381 31 I CB 0.949 38.791 38.000 -0.264 0.000 1.409 31 I HN 0.132 nan 8.210 nan 0.000 0.523 32 N N 6.235 124.675 118.700 -0.433 0.000 2.472 32 N HA 0.219 4.959 4.740 -0.000 0.000 0.277 32 N C -1.614 173.437 175.510 -0.765 0.000 1.081 32 N CA -0.301 52.486 53.050 -0.439 0.000 0.973 32 N CB 0.887 39.227 38.487 -0.245 0.000 1.105 32 N HN 0.305 nan 8.380 nan 0.000 0.470 33 Y N 1.011 120.980 120.300 -0.551 0.000 2.335 33 Y HA 0.232 4.783 4.550 0.000 0.000 0.338 33 Y C 0.418 176.088 175.900 -0.384 0.000 0.977 33 Y CA -0.829 56.953 58.100 -0.530 0.000 1.114 33 Y CB 1.217 39.177 38.460 -0.834 0.000 1.182 33 Y HN 0.436 nan 8.280 nan 0.000 0.463 34 E N 3.707 123.844 120.200 -0.105 0.000 2.197 34 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 34 E C -0.299 176.289 176.600 -0.019 0.000 0.995 34 E CA -0.987 55.374 56.400 -0.064 0.000 0.808 34 E CB 0.845 30.511 29.700 -0.057 0.000 1.093 34 E HN 0.661 nan 8.360 nan 0.000 0.394 35 R N 2.645 123.142 120.500 -0.004 0.000 2.523 35 R HA -0.060 4.280 4.340 -0.000 0.000 0.281 35 R C 0.812 177.120 176.300 0.014 0.000 0.969 35 R CA 1.743 57.849 56.100 0.011 0.000 1.093 35 R CB -0.086 30.219 30.300 0.008 0.000 0.917 35 R HN 0.856 nan 8.270 nan 0.000 0.408 36 G N 2.665 111.481 108.800 0.028 0.000 2.258 36 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 36 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 36 G C -0.270 174.659 174.900 0.049 0.000 1.006 36 G CA 0.135 45.256 45.100 0.035 0.000 0.620 36 G HN 0.692 nan 8.290 nan 0.000 0.511 37 D N 0.638 121.069 120.400 0.051 0.000 2.472 37 D HA 0.476 5.116 4.640 -0.000 0.000 0.237 37 D C 0.752 177.116 176.300 0.107 0.000 1.141 37 D CA 0.551 54.593 54.000 0.070 0.000 0.875 37 D CB 1.518 42.359 40.800 0.070 0.000 1.192 37 D HN 0.325 nan 8.370 nan 0.000 0.450 41 F N 5.779 125.846 119.950 0.196 0.000 2.495 41 F HA 0.239 4.766 4.527 -0.000 0.000 0.365 41 F C 0.304 175.998 175.800 -0.177 0.000 1.090 41 F CA -0.065 57.738 58.000 -0.328 0.000 1.235 41 F CB 0.772 39.572 39.000 -0.333 0.000 1.119 41 F HN 0.568 nan 8.300 nan 0.000 0.562 42 L N 4.222 124.943 121.223 -0.836 0.000 2.425 42 L HA 0.455 4.795 4.340 -0.000 0.000 0.215 42 L C 1.018 177.375 176.870 -0.855 0.000 1.065 42 L CA 0.427 54.908 54.840 -0.599 0.000 0.842 42 L CB -0.466 41.409 42.059 -0.306 0.000 1.033 42 L HN 0.838 nan 8.230 nan 0.000 0.474 43 G N -0.182 107.668 108.800 -1.583 0.000 2.361 43 G HA2 0.210 4.170 3.960 -0.000 0.000 0.305 43 G HA3 0.210 4.170 3.960 -0.000 0.000 0.305 43 G C -1.317 173.338 174.900 -0.408 0.000 1.367 43 G CA -0.125 44.377 45.100 -0.997 0.000 0.951 43 G HN 0.094 nan 8.290 nan 0.000 0.615 44 S N -0.834 114.897 115.700 0.051 0.000 2.632 44 S HA 0.857 5.327 4.470 -0.000 0.000 0.289 44 S C -0.772 173.954 174.600 0.209 0.000 1.115 44 S CA -0.728 57.593 58.200 0.201 0.000 0.889 44 S CB 2.515 65.833 63.200 0.198 0.000 1.116 44 S HN 1.449 nan 8.310 nan 0.000 0.486 45 N N -0.313 118.517 118.700 0.217 0.000 2.287 45 N HA 0.613 5.353 4.740 -0.000 0.000 0.289 45 N C -2.240 173.395 175.510 0.208 0.000 1.066 45 N CA -0.599 52.579 53.050 0.214 0.000 0.841 45 N CB 1.655 40.277 38.487 0.224 0.000 1.599 45 N HN 0.664 nan 8.380 nan 0.000 0.476 46 F N 3.718 123.706 119.950 0.064 0.000 2.477 46 F HA 0.574 5.101 4.527 0.000 0.000 0.335 46 F C -1.124 174.704 175.800 0.048 0.000 1.130 46 F CA -0.684 57.342 58.000 0.042 0.000 0.948 46 F CB 1.238 40.287 39.000 0.082 0.000 1.154 46 F HN 0.206 nan 8.300 nan 0.000 0.439 47 V N 9.795 129.340 119.914 -0.616 0.000 2.288 47 V HA 0.209 4.329 4.120 -0.000 0.000 0.266 47 V C -1.746 173.908 176.094 -0.733 0.000 1.048 47 V CA -1.328 60.697 62.300 -0.459 0.000 0.842 47 V CB 0.912 32.581 31.823 -0.258 0.000 1.064 47 V HN 0.682 nan 8.190 nan 0.000 0.472 48 P HA -0.208 nan 4.420 nan 0.000 0.216 48 P C 1.416 178.671 177.300 -0.075 0.000 1.150 48 P CA 1.334 64.332 63.100 -0.171 0.000 0.843 48 P CB 0.154 31.949 31.700 0.157 0.000 0.787 49 Y N 1.415 121.623 120.300 -0.154 0.000 2.097 49 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 49 Y C 1.762 177.587 175.900 -0.126 0.000 1.152 49 Y CA 1.801 59.841 58.100 -0.100 0.000 1.136 49 Y CB -0.729 37.681 38.460 -0.083 0.000 0.975 49 Y HN 0.045 nan 8.280 nan 0.000 0.498 50 E N -0.720 119.378 120.200 -0.169 0.000 2.489 50 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 50 E C 0.632 177.057 176.600 -0.292 0.000 1.057 50 E CA 0.675 56.919 56.400 -0.260 0.000 0.866 50 E CB 0.102 29.679 29.700 -0.205 0.000 0.916 50 E HN 0.195 nan 8.360 nan 0.000 0.500 51 S N 0.524 116.039 115.700 -0.309 0.000 3.614 51 S HA -0.156 4.314 4.470 -0.000 0.000 0.360 51 S C 0.385 174.803 174.600 -0.304 0.000 1.023 51 S CA 0.386 58.448 58.200 -0.230 0.000 1.114 51 S CB -1.274 61.925 63.200 -0.000 0.000 0.907 51 S HN 0.600 nan 8.310 nan 0.000 0.470 52 G N 0.808 109.297 108.800 -0.518 0.000 2.475 52 G HA2 0.521 4.480 3.960 -0.000 0.000 0.322 52 G HA3 0.521 4.480 3.960 -0.000 0.000 0.322 52 G C -0.544 174.193 174.900 -0.272 0.000 1.044 52 G CA -0.486 44.393 45.100 -0.368 0.000 1.047 52 G HN 0.390 nan 8.290 nan 0.000 0.436 53 L N 2.790 123.979 121.223 -0.057 0.000 2.265 53 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 53 L C 0.102 176.921 176.870 -0.086 0.000 1.058 53 L CA -0.137 54.737 54.840 0.055 0.000 0.809 53 L CB 1.528 43.642 42.059 0.092 0.000 1.179 53 L HN 0.245 nan 8.230 nan 0.000 0.429 54 S N 6.184 121.824 115.700 -0.101 0.000 2.437 54 S HA 0.625 5.095 4.470 -0.000 0.000 0.305 54 S C -0.511 173.934 174.600 -0.257 0.000 1.109 54 S CA -0.491 57.559 58.200 -0.250 0.000 1.099 54 S CB 0.760 63.771 63.200 -0.315 0.000 1.004 54 S HN 0.518 nan 8.310 nan 0.000 0.475 55 L N 4.186 125.254 121.223 -0.260 0.000 2.294 55 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 55 L C -1.129 175.656 176.870 -0.141 0.000 1.015 55 L CA -0.475 54.328 54.840 -0.063 0.000 0.831 55 L CB 0.483 42.608 42.059 0.112 0.000 1.217 55 L HN 0.536 nan 8.230 nan 0.000 0.420 56 F N 2.985 122.870 119.950 -0.109 0.000 2.404 56 F HA 0.527 5.054 4.527 -0.000 0.000 0.345 56 F C -0.019 175.605 175.800 -0.293 0.000 1.110 56 F CA -0.090 57.840 58.000 -0.116 0.000 1.130 56 F CB 0.978 39.873 39.000 -0.175 0.000 1.129 56 F HN 0.173 nan 8.300 nan 0.000 0.500 57 F N 0.953 121.012 119.950 0.182 0.000 2.588 57 F HA 0.256 4.783 4.527 -0.000 0.000 0.314 57 F C -0.256 175.633 175.800 0.149 0.000 1.069 57 F CA -1.141 56.958 58.000 0.164 0.000 0.931 57 F CB 1.571 40.675 39.000 0.173 0.000 1.260 57 F HN 0.333 nan 8.300 nan 0.000 0.465 58 D N 2.283 122.879 120.400 0.327 0.000 2.198 58 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 58 D C -1.194 175.256 176.300 0.249 0.000 1.079 58 D CA -0.299 53.841 54.000 0.233 0.000 0.854 58 D CB 1.458 42.352 40.800 0.156 0.000 1.148 58 D HN 0.580 nan 8.370 nan 0.000 0.456 59 K N 3.182 123.700 120.400 0.197 0.000 2.535 59 K HA 0.186 4.506 4.320 -0.000 0.000 0.253 59 K C -0.460 176.211 176.600 0.118 0.000 0.953 59 K CA -0.498 55.887 56.287 0.163 0.000 0.863 59 K CB 0.434 33.031 32.500 0.161 0.000 1.111 59 K HN 0.300 nan 8.250 nan 0.000 0.431 60 N N 3.321 122.082 118.700 0.102 0.000 2.710 60 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 60 N C 0.558 176.110 175.510 0.071 0.000 1.059 60 N CA 1.743 54.839 53.050 0.077 0.000 0.720 60 N CB -1.245 37.280 38.487 0.063 0.000 0.983 60 N HN 1.101 nan 8.380 nan 0.000 0.544 61 G N -2.294 106.553 108.800 0.080 0.000 2.195 61 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 61 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 61 G C -0.007 174.935 174.900 0.070 0.000 0.984 61 G CA 0.562 45.702 45.100 0.067 0.000 0.633 61 G HN 0.987 nan 8.290 nan 0.000 0.525 62 S N 0.040 115.791 115.700 0.085 0.000 2.475 62 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 62 S C -0.019 174.655 174.600 0.122 0.000 1.119 62 S CA 0.021 58.275 58.200 0.089 0.000 1.085 62 S CB 1.553 64.801 63.200 0.081 0.000 1.028 62 S HN 0.456 nan 8.310 nan 0.000 0.489 63 E N 3.504 123.777 120.200 0.122 0.000 2.290 63 E HA 0.194 4.544 4.350 -0.000 0.000 0.277 63 E C -0.507 176.214 176.600 0.202 0.000 1.035 63 E CA -0.489 56.011 56.400 0.166 0.000 0.873 63 E CB 0.414 30.199 29.700 0.143 0.000 1.029 63 E HN 0.460 nan 8.360 nan 0.000 0.419 64 R N 4.024 124.678 120.500 0.257 0.000 2.445 64 R HA 0.196 4.536 4.340 -0.000 0.000 0.308 64 R C -0.656 175.787 176.300 0.238 0.000 0.961 64 R CA -0.655 55.597 56.100 0.254 0.000 0.862 64 R CB 1.471 31.945 30.300 0.290 0.000 1.144 64 R HN 0.622 nan 8.270 nan 0.000 0.447 65 Q N 4.114 123.989 119.800 0.124 0.000 2.398 65 Q HA 0.371 4.711 4.340 -0.000 0.000 0.251 65 Q C -0.403 175.561 176.000 -0.059 0.000 0.999 65 Q CA -0.312 55.387 55.803 -0.172 0.000 0.874 65 Q CB 0.712 29.325 28.738 -0.207 0.000 1.215 65 Q HN 0.556 nan 8.270 nan 0.000 0.470 69 C N 3.973 123.189 119.300 -0.139 0.000 2.349 69 C HA 0.466 4.926 4.460 -0.000 0.000 0.348 69 C C 0.936 175.926 174.990 -0.000 0.000 1.223 69 C CA -0.238 58.638 59.018 -0.236 0.000 1.746 69 C CB 0.088 27.504 27.740 -0.539 0.000 2.360 69 C HN 0.495 nan 8.230 nan 0.000 0.533 70 V N 8.736 128.676 119.914 0.043 0.000 2.055 70 V HA 0.296 4.416 4.120 -0.000 0.000 0.248 70 V C 0.670 176.795 176.094 0.051 0.000 1.476 70 V CA 0.524 62.867 62.300 0.072 0.000 1.417 70 V CB -1.433 30.497 31.823 0.179 0.000 1.465 70 V HN 0.820 nan 8.190 nan 0.000 0.502 71 R N 2.814 123.359 120.500 0.075 0.000 2.771 71 R HA 0.401 4.741 4.340 -0.000 0.000 0.274 71 R C -2.075 174.252 176.300 0.047 0.000 0.987 71 R CA -1.822 54.324 56.100 0.077 0.000 0.908 71 R CB 2.119 32.521 30.300 0.170 0.000 1.213 71 R HN 0.047 nan 8.270 nan 0.000 0.468 72 P HA -0.226 nan 4.420 nan 0.000 0.216 72 P C 0.790 178.065 177.300 -0.041 0.000 1.150 72 P CA 1.285 64.371 63.100 -0.023 0.000 0.837 72 P CB 0.270 31.957 31.700 -0.022 0.000 0.786 73 E N -1.564 118.573 120.200 -0.106 0.000 2.481 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 73 E C 0.822 177.187 176.600 -0.391 0.000 1.047 73 E CA 0.702 56.940 56.400 -0.269 0.000 0.867 73 E CB -0.494 28.969 29.700 -0.395 0.000 0.858 73 E HN 0.217 nan 8.360 nan 0.000 0.513 74 F N 0.776 120.749 119.950 0.039 0.000 2.243 74 F HA 0.326 4.853 4.527 -0.000 0.000 0.205 74 F C 0.970 176.801 175.800 0.052 0.000 1.141 74 F CA -0.170 57.875 58.000 0.075 0.000 1.193 74 F CB -0.290 38.791 39.000 0.134 0.000 1.576 74 F HN -0.168 nan 8.300 nan 0.000 0.484 78 I N 1.555 122.089 120.570 -0.059 0.000 2.235 78 I HA 0.105 4.275 4.170 -0.000 0.000 0.241 78 I C 2.428 178.495 176.117 -0.083 0.000 1.085 78 I CA 1.219 62.301 61.300 -0.363 0.000 1.378 78 I CB -0.247 37.300 38.000 -0.755 0.000 1.076 78 I HN 0.287 nan 8.210 nan 0.000 0.415 79 A N -0.302 122.506 122.820 -0.020 0.000 1.978 79 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 79 A C 2.083 179.806 177.584 0.231 0.000 1.170 79 A CA 1.634 53.734 52.037 0.105 0.000 0.636 79 A CB -1.051 18.012 19.000 0.105 0.000 0.810 79 A HN 0.519 nan 8.150 nan 0.000 0.448 80 H N -2.676 116.369 119.070 -0.042 0.000 2.553 80 H HA 0.074 4.630 4.556 0.000 0.000 0.265 80 H C -0.134 174.888 175.328 -0.510 0.000 0.964 80 H CA 0.376 56.267 56.048 -0.261 0.000 1.156 80 H CB 0.206 29.756 29.762 -0.352 0.000 1.411 80 H HN 0.697 nan 8.280 nan 0.000 0.558 81 H N -0.187 119.008 119.070 0.209 0.000 2.716 81 H HA 0.127 4.683 4.556 -0.000 0.000 0.230 81 H C 0.896 176.369 175.328 0.242 0.000 1.401 81 H CA -0.138 56.021 56.048 0.185 0.000 1.168 81 H CB 0.297 30.180 29.762 0.202 0.000 1.935 81 H HN 0.102 nan 8.280 nan 0.000 0.538 82 L N 0.559 121.935 121.223 0.254 0.000 2.187 82 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 82 L C 1.616 178.667 176.870 0.301 0.000 1.100 82 L CA 1.395 56.416 54.840 0.302 0.000 0.765 82 L CB -0.064 42.111 42.059 0.192 0.000 0.904 82 L HN 0.555 nan 8.230 nan 0.000 0.437 83 D N -1.930 118.586 120.400 0.194 0.000 2.371 83 D HA -0.111 4.529 4.640 -0.000 0.000 0.221 83 D C 1.837 178.172 176.300 0.057 0.000 0.986 83 D CA 0.579 54.663 54.000 0.141 0.000 0.899 83 D CB -0.183 40.677 40.800 0.100 0.000 0.902 83 D HN 0.078 nan 8.370 nan 0.000 0.530 84 S N -0.971 114.731 115.700 0.003 0.000 2.496 84 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 84 S C 0.700 174.946 174.600 -0.590 0.000 0.996 84 S CA 0.222 58.240 58.200 -0.304 0.000 0.927 84 S CB -0.150 62.778 63.200 -0.453 0.000 0.774 84 S HN 0.372 nan 8.310 nan 0.000 0.524 85 Y N -1.138 119.106 120.300 -0.092 0.000 2.589 85 Y HA 0.436 4.986 4.550 -0.000 0.000 0.271 85 Y C -0.029 175.573 175.900 -0.497 0.000 1.107 85 Y CA -0.477 57.424 58.100 -0.331 0.000 1.273 85 Y CB 0.534 38.628 38.460 -0.611 0.000 1.266 85 Y HN 0.061 nan 8.280 nan 0.000 0.504 86 F N -0.496 119.547 119.950 0.156 0.000 2.529 86 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 86 F C -0.592 175.331 175.800 0.205 0.000 1.118 86 F CA -1.594 56.506 58.000 0.167 0.000 0.915 86 F CB 1.503 40.541 39.000 0.062 0.000 1.161 86 F HN -0.254 nan 8.300 nan 0.000 0.445 87 C N 4.906 124.459 119.300 0.422 0.000 2.369 87 C HA 0.496 4.956 4.460 -0.000 0.000 0.322 87 C C 0.003 175.176 174.990 0.306 0.000 1.258 87 C CA -1.051 58.154 59.018 0.311 0.000 1.487 87 C CB 0.501 28.337 27.740 0.160 0.000 2.165 87 C HN 0.928 nan 8.230 nan 0.000 0.483 88 K N 3.902 124.419 120.400 0.195 0.000 2.469 88 K HA 0.410 4.730 4.320 -0.000 0.000 0.274 88 K C -0.430 176.098 176.600 -0.119 0.000 0.983 88 K CA 0.308 56.479 56.287 -0.193 0.000 0.974 88 K CB 0.208 32.617 32.500 -0.153 0.000 0.913 88 K HN 0.692 nan 8.250 nan 0.000 0.493 89 L N 0.000 121.105 121.223 -0.197 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 89 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502