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 2i0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYIVVVYDVG VERVNKVKKF LRMHLNWVQN SVFEGEVTLA EFERIKEGLK DATA SEQUENCE KIIDENSDSV IIYKLRSMPP RETLGIEKNP IEEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 Y N 5.818 126.112 120.300 -0.011 0.000 2.433 2 Y HA 0.807 5.357 4.550 0.000 0.000 0.337 2 Y C -1.495 174.440 175.900 0.058 0.000 1.026 2 Y CA -0.985 57.134 58.100 0.032 0.000 1.037 2 Y CB 1.231 39.705 38.460 0.025 0.000 1.245 2 Y HN 0.759 nan 8.280 nan 0.000 0.443 3 I N 5.335 125.851 120.570 -0.090 0.000 2.828 3 I HA 0.739 4.909 4.170 -0.000 0.000 0.302 3 I C -1.516 174.668 176.117 0.112 0.000 1.101 3 I CA -1.331 60.047 61.300 0.129 0.000 1.031 3 I CB 1.320 39.456 38.000 0.227 0.000 1.231 3 I HN 0.407 nan 8.210 nan 0.000 0.427 4 V N 2.853 122.921 119.914 0.256 0.000 2.378 4 V HA 0.713 4.833 4.120 -0.000 0.000 0.288 4 V C -0.304 175.963 176.094 0.288 0.000 1.016 4 V CA -0.633 61.819 62.300 0.253 0.000 0.840 4 V CB 0.908 32.877 31.823 0.244 0.000 0.994 4 V HN 0.538 nan 8.190 nan 0.000 0.431 5 V N 5.711 125.767 119.914 0.238 0.000 2.347 5 V HA 0.563 4.683 4.120 -0.000 0.000 0.280 5 V C 0.077 176.320 176.094 0.248 0.000 1.021 5 V CA -0.352 62.089 62.300 0.234 0.000 0.847 5 V CB 1.476 33.427 31.823 0.212 0.000 0.990 5 V HN 0.796 nan 8.190 nan 0.000 0.444 6 V N 6.153 126.186 119.914 0.198 0.000 2.628 6 V HA 0.688 4.808 4.120 -0.000 0.000 0.306 6 V C -0.795 175.377 176.094 0.131 0.000 1.045 6 V CA -0.738 61.614 62.300 0.087 0.000 0.905 6 V CB 1.644 33.526 31.823 0.098 0.000 0.997 6 V HN 0.888 nan 8.190 nan 0.000 0.436 7 Y N 0.347 120.705 120.300 0.097 0.000 2.571 7 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 7 Y C -1.201 174.740 175.900 0.069 0.000 1.076 7 Y CA -1.826 56.317 58.100 0.071 0.000 1.029 7 Y CB 1.823 40.327 38.460 0.073 0.000 1.308 7 Y HN 0.546 nan 8.280 nan 0.000 0.461 8 D N 1.909 122.470 120.400 0.270 0.000 2.408 8 D HA 0.527 5.167 4.640 -0.000 0.000 0.261 8 D C -1.837 174.579 176.300 0.193 0.000 1.190 8 D CA -0.195 53.913 54.000 0.182 0.000 0.910 8 D CB 1.258 42.115 40.800 0.094 0.000 1.097 8 D HN 0.561 nan 8.370 nan 0.000 0.522 9 V N 2.744 122.805 119.914 0.246 0.000 2.540 9 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 9 V C 1.263 177.423 176.094 0.110 0.000 1.035 9 V CA -0.889 61.495 62.300 0.140 0.000 0.873 9 V CB 1.809 33.682 31.823 0.083 0.000 0.992 9 V HN 0.605 nan 8.190 nan 0.000 0.428 10 G N 3.292 112.131 108.800 0.065 0.000 2.474 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.233 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.233 10 G C 0.169 175.103 174.900 0.056 0.000 1.278 10 G CA -0.186 44.946 45.100 0.054 0.000 0.861 10 G HN 0.637 nan 8.290 nan 0.000 0.567 11 V N 1.695 121.642 119.914 0.056 0.000 3.484 11 V HA 0.048 4.168 4.120 -0.000 0.000 0.304 11 V C 1.114 177.230 176.094 0.038 0.000 1.116 11 V CA 0.638 62.971 62.300 0.055 0.000 1.187 11 V CB 0.363 32.215 31.823 0.048 0.000 1.062 11 V HN 0.961 nan 8.190 nan 0.000 0.489 12 E N 0.420 120.641 120.200 0.035 0.000 2.297 12 E HA -0.226 4.124 4.350 -0.000 0.000 0.228 12 E C 0.688 177.296 176.600 0.012 0.000 1.213 12 E CA 1.287 57.700 56.400 0.021 0.000 0.712 12 E CB -0.921 28.788 29.700 0.016 0.000 1.202 12 E HN 0.691 nan 8.360 nan 0.000 0.376 13 R N -1.882 118.627 120.500 0.015 0.000 1.980 13 R HA -0.015 4.325 4.340 -0.000 0.000 0.055 13 R C 0.941 177.237 176.300 -0.006 0.000 0.677 13 R CA 0.706 56.802 56.100 -0.007 0.000 2.160 13 R CB -0.630 29.662 30.300 -0.013 0.000 0.954 13 R HN 0.120 nan 8.270 nan 0.000 0.527 14 V N 1.307 121.244 119.914 0.037 0.000 2.302 14 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 14 V C 1.684 177.827 176.094 0.081 0.000 1.036 14 V CA 2.638 64.985 62.300 0.077 0.000 1.020 14 V CB -0.290 31.633 31.823 0.167 0.000 0.657 14 V HN 0.503 nan 8.190 nan 0.000 0.453 15 N N 0.306 119.058 118.700 0.087 0.000 2.132 15 N HA -0.298 4.442 4.740 -0.000 0.000 0.191 15 N C 1.763 177.310 175.510 0.061 0.000 1.015 15 N CA 2.259 55.361 53.050 0.085 0.000 0.864 15 N CB -0.346 38.176 38.487 0.058 0.000 1.006 15 N HN 0.464 nan 8.380 nan 0.000 0.430 16 K N 0.214 120.628 120.400 0.022 0.000 2.002 16 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 16 K C 1.939 178.534 176.600 -0.009 0.000 1.048 16 K CA 1.587 57.873 56.287 -0.002 0.000 0.930 16 K CB -0.707 31.770 32.500 -0.038 0.000 0.714 16 K HN 0.256 nan 8.250 nan 0.000 0.438 17 V N -0.770 119.101 119.914 -0.071 0.000 2.626 17 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 17 V C 2.213 178.262 176.094 -0.075 0.000 1.067 17 V CA 1.882 64.099 62.300 -0.138 0.000 1.081 17 V CB -0.537 31.054 31.823 -0.386 0.000 0.686 17 V HN 0.304 nan 8.190 nan 0.000 0.468 18 K N 0.099 120.527 120.400 0.047 0.000 2.025 18 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 18 K C 2.384 179.100 176.600 0.193 0.000 1.049 18 K CA 1.385 57.827 56.287 0.259 0.000 0.933 18 K CB -0.159 32.562 32.500 0.367 0.000 0.714 18 K HN 0.329 nan 8.250 nan 0.000 0.438 19 K N 0.343 120.824 120.400 0.136 0.000 2.063 19 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 19 K C 2.027 178.689 176.600 0.104 0.000 1.048 19 K CA 1.269 57.622 56.287 0.110 0.000 0.928 19 K CB -0.511 32.039 32.500 0.084 0.000 0.713 19 K HN 0.185 nan 8.250 nan 0.000 0.442 20 F N 1.903 121.818 119.950 -0.058 0.000 2.069 20 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 20 F C 2.036 177.798 175.800 -0.064 0.000 1.113 20 F CA 1.421 59.385 58.000 -0.059 0.000 1.214 20 F CB -0.453 38.494 39.000 -0.088 0.000 0.978 20 F HN -0.101 nan 8.300 nan 0.000 0.474 21 L N -0.219 120.815 121.223 -0.315 0.000 2.201 21 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 21 L C 2.493 179.153 176.870 -0.351 0.000 1.105 21 L CA 0.880 55.351 54.840 -0.615 0.000 0.775 21 L CB -0.601 40.685 42.059 -1.287 0.000 0.913 21 L HN 0.050 nan 8.230 nan 0.000 0.440 22 R N -0.070 120.391 120.500 -0.066 0.000 2.285 22 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 22 R C 1.489 177.811 176.300 0.038 0.000 1.068 22 R CA 0.819 57.054 56.100 0.225 0.000 1.004 22 R CB 0.038 30.481 30.300 0.237 0.000 0.873 22 R HN 0.389 nan 8.270 nan 0.000 0.467 23 M N -1.246 118.272 119.600 -0.136 0.000 2.404 23 M HA 0.104 4.584 4.480 -0.000 0.000 0.271 23 M C 0.415 176.433 176.300 -0.471 0.000 1.128 23 M CA 0.421 55.565 55.300 -0.260 0.000 0.982 23 M CB 0.712 33.127 32.600 -0.309 0.000 1.445 23 M HN 0.120 nan 8.290 nan 0.000 0.495 24 H N -0.470 118.466 119.070 -0.224 0.000 2.602 24 H HA 0.460 5.016 4.556 -0.000 0.000 0.222 24 H C 0.422 175.683 175.328 -0.113 0.000 0.886 24 H CA 0.531 56.441 56.048 -0.230 0.000 1.008 24 H CB 1.460 30.968 29.762 -0.425 0.000 1.380 24 H HN 0.204 nan 8.280 nan 0.000 0.417 25 L N 0.488 121.758 121.223 0.078 0.000 2.250 25 L HA 0.379 4.719 4.340 -0.000 0.000 0.252 25 L C -0.151 176.901 176.870 0.304 0.000 1.054 25 L CA -1.094 53.834 54.840 0.147 0.000 0.856 25 L CB 1.487 43.634 42.059 0.147 0.000 1.443 25 L HN -0.044 nan 8.230 nan 0.000 0.427 26 N N -0.302 118.566 118.700 0.280 0.000 2.509 26 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 26 N C -1.492 174.171 175.510 0.255 0.000 1.121 26 N CA -0.317 52.892 53.050 0.265 0.000 0.977 26 N CB 1.742 40.323 38.487 0.158 0.000 1.167 26 N HN 0.504 nan 8.380 nan 0.000 0.476 27 W N 3.116 124.346 121.300 -0.115 0.000 2.332 27 W HA 0.283 4.943 4.660 -0.000 0.000 0.306 27 W C 0.462 176.795 176.519 -0.311 0.000 1.149 27 W CA -0.588 56.398 57.345 -0.598 0.000 1.271 27 W CB 0.478 29.574 29.460 -0.608 0.000 1.243 27 W HN 0.272 nan 8.180 nan 0.000 0.459 28 V N 4.021 123.457 119.914 -0.798 0.000 2.436 28 V HA 0.035 4.155 4.120 -0.000 0.000 0.240 28 V C 0.622 176.049 176.094 -1.111 0.000 1.040 28 V CA 1.275 63.198 62.300 -0.629 0.000 1.052 28 V CB -0.847 30.740 31.823 -0.392 0.000 0.707 28 V HN 0.632 nan 8.190 nan 0.000 0.469 29 Q N -0.601 118.253 119.800 -1.576 0.000 2.814 29 Q HA 0.316 4.656 4.340 -0.000 0.000 0.322 29 Q C -0.801 174.397 176.000 -1.336 0.000 0.888 29 Q CA -0.883 54.064 55.803 -1.426 0.000 0.768 29 Q CB 1.046 29.449 28.738 -0.558 0.000 1.443 29 Q HN 0.172 nan 8.270 nan 0.000 0.497 30 N N 0.292 118.768 118.700 -0.373 0.000 2.440 30 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 30 N C -0.612 174.783 175.510 -0.192 0.000 1.239 30 N CA 1.552 54.623 53.050 0.034 0.000 0.909 30 N CB 0.256 38.837 38.487 0.156 0.000 1.066 30 N HN 0.751 nan 8.380 nan 0.000 0.474 31 S N 0.529 116.106 115.700 -0.205 0.000 3.018 31 S HA -0.136 4.334 4.470 -0.000 0.000 0.274 31 S C -0.526 173.714 174.600 -0.599 0.000 1.300 31 S CA 0.525 58.318 58.200 -0.679 0.000 1.179 31 S CB -1.176 61.725 63.200 -0.499 0.000 1.427 31 S HN 0.505 nan 8.310 nan 0.000 0.668 32 V N 1.725 121.378 119.914 -0.435 0.000 2.525 32 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 32 V C -0.594 175.322 176.094 -0.297 0.000 1.034 32 V CA -0.485 61.648 62.300 -0.277 0.000 0.863 32 V CB 1.476 33.107 31.823 -0.320 0.000 0.999 32 V HN 0.281 nan 8.190 nan 0.000 0.423 33 F N 2.533 122.444 119.950 -0.064 0.000 2.588 33 F HA 0.776 5.303 4.527 0.000 0.000 0.314 33 F C 0.140 175.951 175.800 0.019 0.000 1.069 33 F CA -0.590 57.414 58.000 0.008 0.000 0.931 33 F CB 2.333 41.407 39.000 0.124 0.000 1.260 33 F HN 0.662 nan 8.300 nan 0.000 0.465 34 E N 0.669 120.991 120.200 0.202 0.000 2.412 34 E HA 0.868 5.218 4.350 -0.000 0.000 0.279 34 E C -0.968 175.584 176.600 -0.080 0.000 0.984 34 E CA -1.342 55.097 56.400 0.066 0.000 0.788 34 E CB 2.636 32.444 29.700 0.180 0.000 1.277 34 E HN 0.887 nan 8.360 nan 0.000 0.455 35 G N 0.762 109.232 108.800 -0.550 0.000 2.313 35 G HA2 0.263 4.223 3.960 -0.000 0.000 0.296 35 G HA3 0.263 4.223 3.960 -0.000 0.000 0.296 35 G C -1.645 172.768 174.900 -0.813 0.000 1.356 35 G CA -0.958 43.817 45.100 -0.541 0.000 0.833 35 G HN 0.515 nan 8.290 nan 0.000 0.552 36 E N -1.091 118.917 120.200 -0.321 0.000 2.313 36 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 36 E C 0.169 176.740 176.600 -0.049 0.000 1.038 36 E CA -0.599 55.730 56.400 -0.118 0.000 0.863 36 E CB 2.289 32.035 29.700 0.077 0.000 1.060 36 E HN 1.017 nan 8.360 nan 0.000 0.402 37 V N -1.496 118.416 119.914 -0.002 0.000 3.216 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 37 V C -0.394 175.730 176.094 0.050 0.000 1.286 37 V CA -1.027 61.299 62.300 0.043 0.000 1.048 37 V CB 1.698 33.576 31.823 0.092 0.000 1.081 37 V HN 0.669 nan 8.190 nan 0.000 0.442 38 T N 1.010 115.603 114.554 0.065 0.000 2.928 38 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 38 T C 0.757 175.504 174.700 0.078 0.000 1.008 38 T CA 0.094 62.226 62.100 0.053 0.000 1.057 38 T CB 1.190 70.087 68.868 0.049 0.000 1.018 38 T HN 1.177 nan 8.240 nan 0.000 0.493 39 L N 3.929 125.181 121.223 0.048 0.000 2.351 39 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 39 L C 2.097 179.036 176.870 0.115 0.000 1.127 39 L CA 2.360 57.238 54.840 0.064 0.000 0.786 39 L CB -0.925 41.149 42.059 0.025 0.000 0.914 39 L HN 0.817 nan 8.230 nan 0.000 0.443 40 A N -0.967 121.906 122.820 0.089 0.000 1.871 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.211 40 A C 2.270 179.901 177.584 0.078 0.000 1.207 40 A CA 0.835 52.918 52.037 0.076 0.000 0.620 40 A CB -0.580 18.453 19.000 0.055 0.000 0.860 40 A HN 0.491 nan 8.150 nan 0.000 0.450 41 E N -1.184 119.064 120.200 0.080 0.000 2.204 41 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 41 E C 1.623 178.228 176.600 0.010 0.000 0.990 41 E CA 1.160 57.589 56.400 0.048 0.000 0.821 41 E CB -0.229 29.516 29.700 0.074 0.000 0.750 41 E HN 0.564 nan 8.360 nan 0.000 0.477 42 F N 1.712 121.625 119.950 -0.060 0.000 2.146 42 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 42 F C 2.014 177.778 175.800 -0.061 0.000 1.096 42 F CA 1.312 59.272 58.000 -0.068 0.000 1.275 42 F CB 0.115 39.094 39.000 -0.035 0.000 1.008 42 F HN -0.015 nan 8.300 nan 0.000 0.480 43 E N 0.533 120.756 120.200 0.039 0.000 2.150 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 43 E C 2.281 178.817 176.600 -0.107 0.000 0.985 43 E CA 0.982 57.353 56.400 -0.048 0.000 0.814 43 E CB -0.352 29.376 29.700 0.047 0.000 0.752 43 E HN 0.528 nan 8.360 nan 0.000 0.466 44 R N 0.333 120.782 120.500 -0.085 0.000 2.073 44 R HA 0.043 4.383 4.340 -0.000 0.000 0.229 44 R C 2.605 178.846 176.300 -0.097 0.000 1.120 44 R CA 0.893 56.955 56.100 -0.062 0.000 0.967 44 R CB -0.352 29.936 30.300 -0.020 0.000 0.862 44 R HN 0.148 nan 8.270 nan 0.000 0.436 45 I N 2.065 122.452 120.570 -0.305 0.000 2.127 45 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 45 I C 2.399 178.483 176.117 -0.055 0.000 1.075 45 I CA 1.702 62.833 61.300 -0.281 0.000 1.334 45 I CB -0.409 37.317 38.000 -0.456 0.000 1.040 45 I HN 0.231 nan 8.210 nan 0.000 0.405 46 K N 0.888 121.127 120.400 -0.269 0.000 2.211 46 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 46 K C 1.721 178.220 176.600 -0.168 0.000 1.050 46 K CA 1.185 57.323 56.287 -0.248 0.000 0.945 46 K CB -0.269 32.003 32.500 -0.379 0.000 0.732 46 K HN 0.360 nan 8.250 nan 0.000 0.451 47 E N 1.047 121.168 120.200 -0.132 0.000 2.007 47 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 47 E C 2.285 178.798 176.600 -0.146 0.000 0.999 47 E CA 1.368 57.706 56.400 -0.103 0.000 0.811 47 E CB -0.311 29.355 29.700 -0.057 0.000 0.762 47 E HN 0.551 nan 8.360 nan 0.000 0.450 48 G N 1.099 109.798 108.800 -0.167 0.000 2.433 48 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 48 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 48 G C 1.481 176.034 174.900 -0.579 0.000 1.186 48 G CA 0.477 45.315 45.100 -0.436 0.000 0.779 48 G HN 0.133 nan 8.290 nan 0.000 0.543 49 L N 0.705 121.602 121.223 -0.543 0.000 2.263 49 L HA -0.001 4.339 4.340 -0.000 0.000 0.216 49 L C 2.598 179.315 176.870 -0.255 0.000 1.111 49 L CA 1.712 56.324 54.840 -0.381 0.000 0.773 49 L CB -0.309 41.656 42.059 -0.156 0.000 0.906 49 L HN 0.241 nan 8.230 nan 0.000 0.439 50 K N -1.244 119.027 120.400 -0.214 0.000 2.155 50 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 50 K C 1.521 178.033 176.600 -0.147 0.000 1.052 50 K CA 1.077 57.272 56.287 -0.153 0.000 0.948 50 K CB 0.200 32.625 32.500 -0.125 0.000 0.728 50 K HN 0.079 nan 8.250 nan 0.000 0.448 51 K N -0.227 120.064 120.400 -0.181 0.000 2.380 51 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 51 K C 1.050 177.543 176.600 -0.178 0.000 1.070 51 K CA 0.077 56.272 56.287 -0.154 0.000 1.040 51 K CB 0.658 33.076 32.500 -0.136 0.000 0.903 51 K HN 0.035 nan 8.250 nan 0.000 0.549 52 I N 0.775 121.193 120.570 -0.254 0.000 3.564 52 I HA 0.116 4.285 4.170 -0.000 0.000 0.294 52 I C 0.347 176.347 176.117 -0.194 0.000 1.289 52 I CA 0.650 61.794 61.300 -0.261 0.000 1.325 52 I CB -0.701 37.046 38.000 -0.421 0.000 1.039 52 I HN -0.019 nan 8.210 nan 0.000 0.474 53 I N -0.141 120.329 120.570 -0.167 0.000 2.934 53 I HA 0.228 4.398 4.170 -0.000 0.000 0.306 53 I C -0.613 175.451 176.117 -0.088 0.000 1.110 53 I CA -0.837 60.390 61.300 -0.122 0.000 1.019 53 I CB 2.826 40.751 38.000 -0.126 0.000 1.227 53 I HN -0.173 nan 8.210 nan 0.000 0.434 54 D N 3.112 123.475 120.400 -0.062 0.000 2.427 54 D HA 0.307 4.947 4.640 -0.000 0.000 0.226 54 D C -0.170 176.109 176.300 -0.035 0.000 1.076 54 D CA -0.257 53.715 54.000 -0.046 0.000 0.849 54 D CB 0.921 41.701 40.800 -0.034 0.000 1.052 54 D HN 0.307 nan 8.370 nan 0.000 0.515 55 E N 2.024 122.202 120.200 -0.036 0.000 2.563 55 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 55 E C 0.990 177.579 176.600 -0.018 0.000 1.391 55 E CA 0.030 56.414 56.400 -0.027 0.000 1.079 55 E CB 0.262 29.944 29.700 -0.029 0.000 0.984 55 E HN 0.492 nan 8.360 nan 0.000 0.563 56 N N -1.558 117.134 118.700 -0.013 0.000 2.887 56 N HA -0.284 4.456 4.740 -0.000 0.000 0.219 56 N C 1.016 176.524 175.510 -0.004 0.000 0.855 56 N CA 1.827 54.871 53.050 -0.008 0.000 1.164 56 N CB -1.167 37.314 38.487 -0.010 0.000 0.969 56 N HN 0.341 nan 8.380 nan 0.000 0.610 57 S N -0.194 115.504 115.700 -0.004 0.000 2.811 57 S HA 0.098 4.568 4.470 -0.000 0.000 0.237 57 S C -0.061 174.545 174.600 0.010 0.000 1.038 57 S CA 0.010 58.212 58.200 0.003 0.000 0.881 57 S CB 0.401 63.602 63.200 0.001 0.000 0.815 57 S HN 0.242 nan 8.310 nan 0.000 0.582 58 D N 1.727 122.131 120.400 0.006 0.000 2.354 58 D HA 0.417 5.057 4.640 -0.000 0.000 0.247 58 D C -0.586 175.726 176.300 0.020 0.000 1.138 58 D CA 0.238 54.249 54.000 0.019 0.000 0.958 58 D CB 1.512 42.317 40.800 0.008 0.000 1.144 58 D HN 0.262 nan 8.370 nan 0.000 0.458 59 S N 0.117 115.843 115.700 0.044 0.000 2.557 59 S HA 0.542 5.012 4.470 -0.000 0.000 0.291 59 S C -1.308 173.336 174.600 0.074 0.000 1.116 59 S CA -0.652 57.573 58.200 0.042 0.000 0.992 59 S CB 0.850 64.073 63.200 0.039 0.000 1.028 59 S HN 0.157 nan 8.310 nan 0.000 0.484 60 V N 6.176 126.117 119.914 0.045 0.000 2.525 60 V HA 0.540 4.659 4.120 -0.000 0.000 0.299 60 V C -0.657 175.443 176.094 0.010 0.000 1.034 60 V CA -0.579 61.763 62.300 0.069 0.000 0.863 60 V CB 1.588 33.437 31.823 0.043 0.000 0.999 60 V HN 0.884 nan 8.190 nan 0.000 0.423 61 I N 5.642 126.212 120.570 0.000 0.000 2.404 61 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 61 I C -0.632 175.415 176.117 -0.118 0.000 0.992 61 I CA -0.455 60.766 61.300 -0.131 0.000 1.149 61 I CB 1.886 39.738 38.000 -0.247 0.000 1.315 61 I HN 0.447 nan 8.210 nan 0.000 0.446 62 I N 6.814 127.297 120.570 -0.144 0.000 2.495 62 I HA 0.252 4.422 4.170 -0.000 0.000 0.277 62 I C -0.847 175.282 176.117 0.018 0.000 1.045 62 I CA -0.554 60.751 61.300 0.007 0.000 1.135 62 I CB 0.565 38.614 38.000 0.083 0.000 1.241 62 I HN 0.413 nan 8.210 nan 0.000 0.469 63 Y N 4.814 125.193 120.300 0.131 0.000 2.425 63 Y HA 0.149 4.699 4.550 -0.000 0.000 0.331 63 Y C 0.522 176.494 175.900 0.120 0.000 1.157 63 Y CA -0.061 58.105 58.100 0.109 0.000 1.372 63 Y CB 0.588 39.101 38.460 0.089 0.000 1.253 63 Y HN 0.353 nan 8.280 nan 0.000 0.536 64 K N 5.130 125.664 120.400 0.223 0.000 2.347 64 K HA 0.437 4.757 4.320 -0.000 0.000 0.262 64 K C -1.056 175.597 176.600 0.087 0.000 1.052 64 K CA -0.167 56.175 56.287 0.091 0.000 0.946 64 K CB 0.619 33.095 32.500 -0.041 0.000 1.220 64 K HN 0.491 nan 8.250 nan 0.000 0.450 65 L N 1.706 123.004 121.223 0.125 0.000 2.365 65 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 65 L C 1.365 178.282 176.870 0.078 0.000 1.033 65 L CA -1.121 53.779 54.840 0.099 0.000 0.802 65 L CB 0.966 43.097 42.059 0.120 0.000 1.267 65 L HN 0.436 nan 8.230 nan 0.000 0.457 66 R N 0.079 120.600 120.500 0.036 0.000 2.210 66 R HA 0.145 4.485 4.340 -0.000 0.000 0.203 66 R C 0.164 176.483 176.300 0.032 0.000 1.010 66 R CA 0.349 56.464 56.100 0.025 0.000 1.008 66 R CB 0.051 30.351 30.300 0.001 0.000 0.923 66 R HN 0.812 nan 8.270 nan 0.000 0.469 67 S N -1.547 114.142 115.700 -0.018 0.000 2.611 67 S HA 0.264 4.734 4.470 -0.000 0.000 0.268 67 S C -0.381 173.942 174.600 -0.462 0.000 1.156 67 S CA -0.951 57.174 58.200 -0.124 0.000 0.817 67 S CB 1.315 64.458 63.200 -0.095 0.000 1.122 67 S HN 0.089 nan 8.310 nan 0.000 0.466 68 M N 3.098 122.228 119.600 -0.783 0.000 2.474 68 M HA 0.184 4.664 4.480 -0.000 0.000 0.352 68 M C -1.988 174.032 176.300 -0.466 0.000 1.690 68 M CA -0.829 53.837 55.300 -1.056 0.000 1.112 68 M CB 0.116 32.306 32.600 -0.684 0.000 2.062 68 M HN 0.550 nan 8.290 nan 0.000 0.461 69 P HA 0.352 nan 4.420 nan 0.000 0.272 69 P C -2.789 174.425 177.300 -0.143 0.000 1.223 69 P CA -0.948 62.038 63.100 -0.189 0.000 0.784 69 P CB -0.335 31.281 31.700 -0.140 0.000 0.923 70 P HA 0.339 nan 4.420 nan 0.000 0.274 70 P C -0.331 176.925 177.300 -0.075 0.000 1.237 70 P CA -0.246 62.805 63.100 -0.082 0.000 0.793 70 P CB 0.548 32.209 31.700 -0.067 0.000 0.977 71 R N -0.646 119.817 120.500 -0.062 0.000 2.739 71 R HA 0.728 5.067 4.340 -0.000 0.000 0.271 71 R C -1.309 174.962 176.300 -0.048 0.000 1.010 71 R CA -0.989 55.075 56.100 -0.059 0.000 0.897 71 R CB 1.563 31.828 30.300 -0.059 0.000 1.236 71 R HN 0.214 nan 8.270 nan 0.000 0.466 72 E N 1.095 121.266 120.200 -0.047 0.000 2.218 72 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 72 E C -1.443 175.133 176.600 -0.041 0.000 0.879 72 E CA -0.536 55.840 56.400 -0.039 0.000 0.762 72 E CB 2.096 31.774 29.700 -0.036 0.000 1.166 72 E HN 0.673 nan 8.360 nan 0.000 0.415 73 T N 1.935 116.467 114.554 -0.036 0.000 2.829 73 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 73 T C -0.291 174.392 174.700 -0.029 0.000 0.999 73 T CA -0.838 61.240 62.100 -0.038 0.000 0.983 73 T CB 0.577 69.421 68.868 -0.039 0.000 0.968 73 T HN 0.287 nan 8.240 nan 0.000 0.446 74 L N 2.242 123.448 121.223 -0.029 0.000 2.313 74 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 74 L C 1.215 178.074 176.870 -0.018 0.000 1.010 74 L CA -0.676 54.151 54.840 -0.021 0.000 0.814 74 L CB 1.202 43.249 42.059 -0.021 0.000 1.304 74 L HN 1.237 nan 8.230 nan 0.000 0.441 75 G N 1.150 109.943 108.800 -0.011 0.000 2.749 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 75 G C -0.162 174.736 174.900 -0.002 0.000 1.364 75 G CA -0.161 44.936 45.100 -0.006 0.000 0.888 75 G HN 0.940 nan 8.290 nan 0.000 0.566 76 I N -1.957 118.617 120.570 0.006 0.000 2.769 76 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 76 I C 0.615 176.741 176.117 0.016 0.000 1.173 76 I CA 0.183 61.492 61.300 0.015 0.000 1.389 76 I CB 0.002 38.017 38.000 0.026 0.000 1.404 76 I HN 0.419 nan 8.210 nan 0.000 0.544 77 E N 7.049 127.257 120.200 0.013 0.000 2.271 77 E HA -0.006 4.344 4.350 -0.000 0.000 0.255 77 E C 0.535 177.160 176.600 0.042 0.000 1.177 77 E CA -0.243 56.163 56.400 0.009 0.000 0.946 77 E CB 0.556 30.260 29.700 0.007 0.000 1.009 77 E HN 0.523 nan 8.360 nan 0.000 0.451 78 K N 2.010 122.436 120.400 0.044 0.000 2.442 78 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 78 K C 0.519 177.271 176.600 0.254 0.000 1.045 78 K CA 0.744 57.133 56.287 0.169 0.000 0.937 78 K CB -0.216 32.312 32.500 0.047 0.000 0.757 78 K HN 0.366 nan 8.250 nan 0.000 0.474 79 N N -0.171 118.598 118.700 0.116 0.000 3.270 79 N HA 0.117 4.857 4.740 -0.000 0.000 0.227 79 N C -3.140 172.403 175.510 0.055 0.000 1.071 79 N CA -0.942 52.178 53.050 0.118 0.000 1.073 79 N CB 1.526 40.115 38.487 0.170 0.000 1.633 79 N HN -0.270 nan 8.380 nan 0.000 0.664 80 P HA 0.159 nan 4.420 nan 0.000 0.264 80 P C 1.548 178.865 177.300 0.029 0.000 1.193 80 P CA -0.457 62.661 63.100 0.031 0.000 0.763 80 P CB 0.638 32.356 31.700 0.030 0.000 0.810 81 I N 2.406 122.986 120.570 0.017 0.000 2.236 81 I HA -0.250 3.920 4.170 -0.000 0.000 0.249 81 I C 1.589 177.721 176.117 0.025 0.000 1.102 81 I CA 1.870 63.180 61.300 0.017 0.000 1.365 81 I CB -1.381 36.621 38.000 0.003 0.000 1.051 81 I HN 0.416 nan 8.210 nan 0.000 0.420 82 E N 0.815 121.028 120.200 0.022 0.000 2.072 82 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 82 E C 2.118 178.737 176.600 0.032 0.000 0.985 82 E CA 0.880 57.294 56.400 0.023 0.000 0.801 82 E CB -0.360 29.351 29.700 0.018 0.000 0.750 82 E HN 0.492 nan 8.360 nan 0.000 0.452 83 E N 0.703 120.924 120.200 0.035 0.000 2.219 83 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 83 E C 0.964 177.595 176.600 0.051 0.000 0.998 83 E CA 0.380 56.804 56.400 0.041 0.000 0.818 83 E CB -0.278 29.448 29.700 0.045 0.000 0.741 83 E HN 0.383 nan 8.360 nan 0.000 0.477 84 I N 0.000 120.606 120.570 0.060 0.000 2.984 84 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 84 I CA 0.000 61.344 61.300 0.074 0.000 1.566 84 I CB 0.000 38.054 38.000 0.090 0.000 1.214 84 I HN 0.000 nan 8.210 nan 0.000 0.494