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 3bo2_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.313 177.300 0.021 0.000 1.155 4 P CA 0.000 63.113 63.100 0.022 0.000 0.800 4 P CB 0.000 31.715 31.700 0.024 0.000 0.726 5 E N 0.444 120.666 120.200 0.038 0.000 2.367 5 E HA 0.677 5.027 4.350 -0.000 0.000 0.273 5 E C -0.740 175.920 176.600 0.102 0.000 0.903 5 E CA -0.692 55.746 56.400 0.064 0.000 0.764 5 E CB 2.361 32.105 29.700 0.074 0.000 1.252 5 E HN 0.292 nan 8.360 nan 0.000 0.446 6 T N -0.680 113.984 114.554 0.182 0.000 2.633 6 T HA 0.593 4.943 4.350 -0.000 0.000 0.262 6 T C -0.232 174.599 174.700 0.218 0.000 0.920 6 T CA -1.282 60.923 62.100 0.176 0.000 1.062 6 T CB 0.636 69.593 68.868 0.149 0.000 1.390 6 T HN 0.331 nan 8.240 nan 0.000 0.549 7 R N 1.162 121.717 120.500 0.093 0.000 2.404 7 R HA 0.513 4.853 4.340 -0.000 0.000 0.291 7 R C -2.736 173.398 176.300 -0.276 0.000 1.025 7 R CA -2.665 53.404 56.100 -0.050 0.000 0.991 7 R CB -0.679 29.598 30.300 -0.038 0.000 1.053 7 R HN 0.474 nan 8.270 nan 0.000 0.479 8 P HA -0.064 nan 4.420 nan 0.000 0.264 8 P C -0.243 176.778 177.300 -0.465 0.000 1.173 8 P CA 0.638 63.209 63.100 -0.882 0.000 0.761 8 P CB 0.446 31.879 31.700 -0.445 0.000 0.794 9 N N 0.997 119.472 118.700 -0.375 0.000 2.745 9 N HA 0.064 4.804 4.740 -0.000 0.000 0.256 9 N C 0.415 176.071 175.510 0.244 0.000 1.268 9 N CA -0.375 52.702 53.050 0.045 0.000 0.887 9 N CB 0.726 39.293 38.487 0.134 0.000 1.575 9 N HN 0.281 nan 8.380 nan 0.000 0.496 10 H N 0.518 119.652 119.070 0.108 0.000 2.387 10 H HA 0.066 4.621 4.556 -0.000 0.000 0.299 10 H C 0.163 175.641 175.328 0.250 0.000 1.090 10 H CA 1.610 57.757 56.048 0.165 0.000 1.332 10 H CB 0.213 30.046 29.762 0.117 0.000 1.386 10 H HN 0.352 nan 8.280 nan 0.000 0.516 11 T N 1.713 116.463 114.554 0.327 0.000 2.875 11 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 11 T C 0.296 175.178 174.700 0.302 0.000 0.995 11 T CA -0.682 61.582 62.100 0.273 0.000 1.060 11 T CB 1.352 70.361 68.868 0.234 0.000 0.967 11 T HN 0.200 nan 8.240 nan 0.000 0.476 12 I N 0.290 120.989 120.570 0.214 0.000 2.404 12 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 12 I C -0.866 175.271 176.117 0.034 0.000 0.992 12 I CA -1.402 59.970 61.300 0.121 0.000 1.149 12 I CB 1.141 39.143 38.000 0.004 0.000 1.315 12 I HN 0.567 nan 8.210 nan 0.000 0.446 13 Y N 7.136 127.371 120.300 -0.109 0.000 2.425 13 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 13 Y C -0.760 174.960 175.900 -0.301 0.000 0.976 13 Y CA -0.393 57.502 58.100 -0.341 0.000 1.190 13 Y CB 0.666 38.992 38.460 -0.224 0.000 1.136 13 Y HN 0.522 nan 8.280 nan 0.000 0.517 14 I N 8.043 128.113 120.570 -0.833 0.000 2.377 14 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 14 I C -0.418 175.205 176.117 -0.823 0.000 0.987 14 I CA -0.642 60.276 61.300 -0.637 0.000 1.185 14 I CB 1.209 38.958 38.000 -0.419 0.000 1.341 14 I HN 0.717 nan 8.210 nan 0.000 0.455 15 N N 4.580 122.945 118.700 -0.559 0.000 3.379 15 N HA 0.249 4.989 4.740 -0.000 0.000 0.350 15 N C 0.017 175.441 175.510 -0.144 0.000 1.553 15 N CA -0.856 51.969 53.050 -0.376 0.000 0.712 15 N CB 0.638 38.952 38.487 -0.288 0.000 1.880 15 N HN 0.711 nan 8.380 nan 0.000 0.648 16 N N -1.061 117.598 118.700 -0.067 0.000 2.693 16 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 16 N C -0.882 174.637 175.510 0.015 0.000 1.119 16 N CA 0.053 53.096 53.050 -0.012 0.000 0.717 16 N CB -0.906 37.583 38.487 0.002 0.000 1.071 16 N HN 0.413 nan 8.380 nan 0.000 0.555 17 L N 0.181 121.410 121.223 0.010 0.000 2.479 17 L HA 0.189 4.529 4.340 -0.000 0.000 0.248 17 L C 1.282 178.181 176.870 0.048 0.000 1.205 17 L CA -0.496 54.389 54.840 0.076 0.000 0.817 17 L CB 0.235 42.337 42.059 0.072 0.000 1.162 17 L HN 0.163 nan 8.230 nan 0.000 0.486 18 N N 0.790 119.521 118.700 0.052 0.000 2.420 18 N HA -0.014 4.726 4.740 -0.000 0.000 0.262 18 N C 0.306 175.779 175.510 -0.063 0.000 1.144 18 N CA 0.106 53.142 53.050 -0.025 0.000 0.952 18 N CB 0.935 39.373 38.487 -0.081 0.000 1.081 18 N HN 0.593 nan 8.380 nan 0.000 0.480 19 E N 2.477 122.651 120.200 -0.043 0.000 2.427 19 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 19 E C 0.712 177.279 176.600 -0.056 0.000 1.028 19 E CA 0.843 57.219 56.400 -0.040 0.000 0.864 19 E CB 0.391 30.078 29.700 -0.021 0.000 0.813 19 E HN 0.514 nan 8.360 nan 0.000 0.514 20 K N 0.193 120.547 120.400 -0.077 0.000 2.186 20 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 20 K C 0.456 176.992 176.600 -0.106 0.000 1.052 20 K CA 0.209 56.449 56.287 -0.079 0.000 0.965 20 K CB 0.209 32.666 32.500 -0.071 0.000 0.746 20 K HN -0.039 nan 8.250 nan 0.000 0.457 21 I N 2.432 122.898 120.570 -0.173 0.000 2.692 21 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 21 I C 0.220 176.267 176.117 -0.117 0.000 1.159 21 I CA 0.300 61.478 61.300 -0.204 0.000 1.423 21 I CB 0.508 38.263 38.000 -0.410 0.000 1.380 21 I HN 0.021 nan 8.210 nan 0.000 0.580 22 K N 5.848 126.199 120.400 -0.082 0.000 2.258 22 K HA 0.085 4.405 4.320 -0.000 0.000 0.264 22 K C 1.016 177.601 176.600 -0.025 0.000 1.007 22 K CA -0.612 55.650 56.287 -0.043 0.000 0.941 22 K CB 0.743 33.226 32.500 -0.029 0.000 0.966 22 K HN 0.470 nan 8.250 nan 0.000 0.480 23 K N 1.490 121.884 120.400 -0.010 0.000 2.044 23 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 23 K C 1.226 177.834 176.600 0.014 0.000 1.049 23 K CA 2.225 58.515 56.287 0.004 0.000 0.927 23 K CB -0.055 32.449 32.500 0.007 0.000 0.713 23 K HN 0.548 nan 8.250 nan 0.000 0.443 24 D N 0.112 120.518 120.400 0.010 0.000 2.269 24 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 24 D C 1.721 178.037 176.300 0.028 0.000 0.963 24 D CA 0.727 54.737 54.000 0.016 0.000 0.864 24 D CB 0.209 41.015 40.800 0.010 0.000 0.936 24 D HN 0.351 nan 8.370 nan 0.000 0.505 25 E N -0.601 119.612 120.200 0.022 0.000 2.122 25 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 25 E C 1.877 178.518 176.600 0.067 0.000 0.977 25 E CA 0.151 56.571 56.400 0.034 0.000 0.820 25 E CB 0.082 29.785 29.700 0.004 0.000 0.770 25 E HN 0.175 nan 8.360 nan 0.000 0.462 26 L N 1.625 122.880 121.223 0.053 0.000 2.156 26 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 26 L C 2.014 178.982 176.870 0.165 0.000 1.095 26 L CA 1.569 56.475 54.840 0.111 0.000 0.770 26 L CB -0.161 41.936 42.059 0.064 0.000 0.914 26 L HN -0.054 nan 8.230 nan 0.000 0.439 27 K N -0.560 119.906 120.400 0.110 0.000 2.097 27 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 27 K C 1.971 178.665 176.600 0.157 0.000 1.049 27 K CA 1.569 57.920 56.287 0.108 0.000 0.933 27 K CB -0.065 32.468 32.500 0.056 0.000 0.717 27 K HN 0.338 nan 8.250 nan 0.000 0.442 28 K N 0.055 120.546 120.400 0.152 0.000 2.228 28 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 28 K C 1.947 178.688 176.600 0.235 0.000 1.051 28 K CA 0.773 57.166 56.287 0.176 0.000 0.960 28 K CB 0.237 32.812 32.500 0.125 0.000 0.743 28 K HN -0.045 nan 8.250 nan 0.000 0.458 29 S N 1.078 116.950 115.700 0.286 0.000 2.481 29 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 29 S C 1.669 176.569 174.600 0.500 0.000 0.996 29 S CA 0.732 59.188 58.200 0.428 0.000 0.942 29 S CB 0.010 63.550 63.200 0.566 0.000 0.768 29 S HN 0.177 nan 8.310 nan 0.000 0.520 30 L N -0.328 121.126 121.223 0.385 0.000 2.379 30 L HA 0.181 4.521 4.340 -0.000 0.000 0.190 30 L C 2.291 179.371 176.870 0.350 0.000 1.111 30 L CA 0.769 55.834 54.840 0.375 0.000 0.820 30 L CB -0.747 41.442 42.059 0.217 0.000 1.046 30 L HN 0.220 nan 8.230 nan 0.000 0.485 31 H N 0.692 119.863 119.070 0.168 0.000 2.394 31 H HA -0.227 4.329 4.556 -0.000 0.000 0.297 31 H C 1.917 177.336 175.328 0.152 0.000 1.113 31 H CA 1.909 58.030 56.048 0.122 0.000 1.277 31 H CB 0.193 30.000 29.762 0.075 0.000 1.370 31 H HN 0.356 nan 8.280 nan 0.000 0.506 32 A N -0.314 122.578 122.820 0.120 0.000 1.903 32 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 32 A C 2.276 179.878 177.584 0.030 0.000 1.185 32 A CA 1.141 53.202 52.037 0.040 0.000 0.628 32 A CB -0.336 18.726 19.000 0.104 0.000 0.830 32 A HN 0.381 nan 8.150 nan 0.000 0.446 33 I N -1.673 118.952 120.570 0.091 0.000 2.546 33 I HA -0.068 4.102 4.170 -0.000 0.000 0.255 33 I C 1.397 177.409 176.117 -0.175 0.000 1.163 33 I CA 1.122 62.386 61.300 -0.061 0.000 1.457 33 I CB -0.218 37.749 38.000 -0.055 0.000 1.092 33 I HN 0.324 nan 8.210 nan 0.000 0.434 34 F N -0.838 119.185 119.950 0.123 0.000 2.721 34 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 34 F C 2.385 178.448 175.800 0.438 0.000 1.096 34 F CA 0.351 58.562 58.000 0.352 0.000 1.308 34 F CB -0.268 38.908 39.000 0.293 0.000 1.086 34 F HN -0.010 nan 8.300 nan 0.000 0.587 35 S N 0.480 116.341 115.700 0.269 0.000 2.607 35 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 35 S C 1.668 176.302 174.600 0.057 0.000 0.969 35 S CA 0.069 58.361 58.200 0.154 0.000 0.927 35 S CB -0.623 62.528 63.200 -0.081 0.000 0.772 35 S HN 0.491 nan 8.310 nan 0.000 0.533 36 R N -0.060 120.393 120.500 -0.079 0.000 2.328 36 R HA 0.337 4.677 4.340 -0.000 0.000 0.206 36 R C 0.484 176.459 176.300 -0.540 0.000 0.990 36 R CA 0.536 56.442 56.100 -0.323 0.000 1.085 36 R CB -0.953 29.082 30.300 -0.442 0.000 0.998 36 R HN 0.453 nan 8.270 nan 0.000 0.484 37 F N -1.002 118.930 119.950 -0.029 0.000 2.537 37 F HA 0.544 5.071 4.527 -0.000 0.000 0.277 37 F C 1.376 177.135 175.800 -0.068 0.000 1.013 37 F CA 0.492 58.444 58.000 -0.080 0.000 1.332 37 F CB 0.433 39.339 39.000 -0.157 0.000 1.108 37 F HN 0.242 nan 8.300 nan 0.000 0.679 38 G N -0.948 107.968 108.800 0.193 0.000 2.570 38 G HA2 0.227 4.187 3.960 -0.000 0.000 0.310 38 G HA3 0.227 4.187 3.960 -0.000 0.000 0.310 38 G C -1.756 173.266 174.900 0.204 0.000 1.266 38 G CA -0.734 44.447 45.100 0.136 0.000 0.825 38 G HN -0.123 nan 8.290 nan 0.000 0.483 39 Q N -0.052 119.857 119.800 0.182 0.000 2.352 39 Q HA 0.447 4.786 4.340 -0.000 0.000 0.260 39 Q C -0.591 175.570 176.000 0.269 0.000 0.976 39 Q CA 0.116 56.028 55.803 0.181 0.000 0.881 39 Q CB 0.678 29.495 28.738 0.133 0.000 1.235 39 Q HN 0.371 nan 8.270 nan 0.000 0.419 40 I N 4.408 125.083 120.570 0.176 0.000 2.441 40 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 40 I C 0.355 176.529 176.117 0.094 0.000 0.994 40 I CA -0.508 60.833 61.300 0.069 0.000 1.144 40 I CB 1.572 39.556 38.000 -0.027 0.000 1.314 40 I HN 0.644 nan 8.210 nan 0.000 0.445 41 L N 2.965 124.203 121.223 0.024 0.000 2.564 41 L HA 0.267 4.607 4.340 -0.000 0.000 0.158 41 L C 0.235 177.113 176.870 0.013 0.000 1.506 41 L CA 0.037 54.900 54.840 0.038 0.000 3.117 41 L CB 0.073 42.159 42.059 0.044 0.000 2.996 41 L HN 0.538 nan 8.230 nan 0.000 0.992 42 D N -0.918 119.477 120.400 -0.009 0.000 2.294 42 D HA 0.492 5.132 4.640 -0.000 0.000 0.250 42 D C -1.002 175.282 176.300 -0.028 0.000 1.058 42 D CA -0.158 53.832 54.000 -0.016 0.000 0.950 42 D CB 1.105 41.898 40.800 -0.012 0.000 1.158 42 D HN 0.108 nan 8.370 nan 0.000 0.453 43 I N 2.663 123.224 120.570 -0.014 0.000 2.439 43 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 43 I C -0.981 175.153 176.117 0.029 0.000 1.021 43 I CA -0.831 60.467 61.300 -0.003 0.000 1.091 43 I CB 1.468 39.465 38.000 -0.005 0.000 1.242 43 I HN 0.134 nan 8.210 nan 0.000 0.439 44 L N 7.555 128.825 121.223 0.077 0.000 2.264 44 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 44 L C -0.293 176.659 176.870 0.137 0.000 1.044 44 L CA -0.498 54.404 54.840 0.103 0.000 0.807 44 L CB 1.409 43.531 42.059 0.106 0.000 1.192 44 L HN 0.249 nan 8.230 nan 0.000 0.425 45 V N 2.559 122.524 119.914 0.085 0.000 2.638 45 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 45 V C -0.124 176.006 176.094 0.059 0.000 1.052 45 V CA -0.506 61.836 62.300 0.069 0.000 0.885 45 V CB 2.201 34.048 31.823 0.039 0.000 0.999 45 V HN 0.835 nan 8.190 nan 0.000 0.424 46 S N 3.251 118.990 115.700 0.065 0.000 2.542 46 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 46 S C 0.469 175.090 174.600 0.035 0.000 1.089 46 S CA -0.792 57.438 58.200 0.050 0.000 0.961 46 S CB 1.714 64.952 63.200 0.063 0.000 1.062 46 S HN 0.678 nan 8.310 nan 0.000 0.483 47 R N 1.397 121.911 120.500 0.023 0.000 2.334 47 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 47 R C 0.741 177.050 176.300 0.016 0.000 0.905 47 R CA 0.083 56.191 56.100 0.013 0.000 1.064 47 R CB -0.521 29.782 30.300 0.005 0.000 1.046 47 R HN 0.737 nan 8.270 nan 0.000 0.508 48 S N 0.789 116.503 115.700 0.024 0.000 2.573 48 S HA -0.029 4.441 4.470 -0.000 0.000 0.277 48 S C 1.442 176.058 174.600 0.026 0.000 1.346 48 S CA -0.537 57.678 58.200 0.024 0.000 1.034 48 S CB 0.990 64.208 63.200 0.030 0.000 0.879 48 S HN 0.169 nan 8.310 nan 0.000 0.528 49 L N 0.747 121.983 121.223 0.022 0.000 2.137 49 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 49 L C 2.272 179.160 176.870 0.030 0.000 1.085 49 L CA 2.011 56.864 54.840 0.022 0.000 0.760 49 L CB -0.687 41.382 42.059 0.018 0.000 0.893 49 L HN 0.822 nan 8.230 nan 0.000 0.434 50 K N -1.613 118.809 120.400 0.038 0.000 2.098 50 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 50 K C 1.571 178.214 176.600 0.071 0.000 1.051 50 K CA 1.156 57.474 56.287 0.051 0.000 0.957 50 K CB 0.046 32.576 32.500 0.051 0.000 0.738 50 K HN 0.198 nan 8.250 nan 0.000 0.447 51 M N 1.532 121.174 119.600 0.071 0.000 2.383 51 M HA 0.115 4.595 4.480 -0.000 0.000 0.247 51 M C -0.385 175.950 176.300 0.057 0.000 1.117 51 M CA 0.073 55.428 55.300 0.092 0.000 0.995 51 M CB 0.008 32.675 32.600 0.112 0.000 1.480 51 M HN 0.011 nan 8.290 nan 0.000 0.485 52 R N 0.092 120.614 120.500 0.036 0.000 2.543 52 R HA 0.458 4.798 4.340 -0.000 0.000 0.277 52 R C 0.796 177.096 176.300 0.001 0.000 1.074 52 R CA 0.686 56.795 56.100 0.015 0.000 1.076 52 R CB -0.077 30.228 30.300 0.009 0.000 0.993 52 R HN 0.305 nan 8.270 nan 0.000 0.459 53 G N 1.236 110.026 108.800 -0.017 0.000 2.176 53 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 53 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 53 G C -0.445 174.404 174.900 -0.085 0.000 1.024 53 G CA 0.433 45.514 45.100 -0.033 0.000 0.755 53 G HN 0.673 nan 8.290 nan 0.000 0.507 54 Q N -1.173 118.562 119.800 -0.107 0.000 2.345 54 Q HA 0.764 5.104 4.340 -0.000 0.000 0.275 54 Q C -0.376 175.484 176.000 -0.233 0.000 1.063 54 Q CA -0.147 55.504 55.803 -0.252 0.000 0.819 54 Q CB 2.484 31.117 28.738 -0.175 0.000 1.356 54 Q HN 1.140 nan 8.270 nan 0.000 0.418 55 A N 1.697 124.267 122.820 -0.416 0.000 2.520 55 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 55 A C -1.845 175.461 177.584 -0.464 0.000 1.051 55 A CA -0.522 51.348 52.037 -0.279 0.000 0.690 55 A CB 0.972 19.870 19.000 -0.170 0.000 1.281 55 A HN 0.567 nan 8.150 nan 0.000 0.402 56 F N 1.246 121.135 119.950 -0.102 0.000 2.427 56 F HA 0.559 5.086 4.527 -0.000 0.000 0.346 56 F C 0.086 175.793 175.800 -0.156 0.000 1.120 56 F CA -0.549 57.399 58.000 -0.086 0.000 1.033 56 F CB 2.302 41.298 39.000 -0.008 0.000 1.126 56 F HN 0.272 nan 8.300 nan 0.000 0.462 57 V N 5.430 125.290 119.914 -0.090 0.000 2.378 57 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 57 V C -0.035 175.884 176.094 -0.291 0.000 1.016 57 V CA -0.747 61.378 62.300 -0.292 0.000 0.840 57 V CB 1.426 32.890 31.823 -0.599 0.000 0.994 57 V HN 0.520 nan 8.190 nan 0.000 0.431 58 I N 5.414 125.837 120.570 -0.245 0.000 2.331 58 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 58 I C -0.367 175.595 176.117 -0.258 0.000 0.998 58 I CA 0.018 61.242 61.300 -0.126 0.000 1.267 58 I CB 0.777 38.774 38.000 -0.005 0.000 1.386 58 I HN 0.372 nan 8.210 nan 0.000 0.476 59 F N 4.314 124.282 119.950 0.030 0.000 2.461 59 F HA 0.365 4.892 4.527 -0.000 0.000 0.332 59 F C 1.445 177.237 175.800 -0.013 0.000 1.073 59 F CA -0.602 57.389 58.000 -0.015 0.000 1.017 59 F CB 0.957 39.905 39.000 -0.088 0.000 1.301 59 F HN 0.379 nan 8.300 nan 0.000 0.492 60 K N -0.197 120.329 120.400 0.211 0.000 2.137 60 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 60 K C -0.224 176.406 176.600 0.051 0.000 1.052 60 K CA 1.146 57.527 56.287 0.156 0.000 0.961 60 K CB 0.242 32.827 32.500 0.141 0.000 0.741 60 K HN 0.656 nan 8.250 nan 0.000 0.452 61 E N -1.040 119.068 120.200 -0.153 0.000 2.416 61 E HA 0.113 4.463 4.350 -0.000 0.000 0.273 61 E C 0.595 176.954 176.600 -0.403 0.000 0.935 61 E CA -0.551 55.685 56.400 -0.273 0.000 0.784 61 E CB 2.238 31.919 29.700 -0.030 0.000 1.301 61 E HN -0.180 nan 8.360 nan 0.000 0.454 62 V N 0.627 120.383 119.914 -0.263 0.000 2.469 62 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 62 V C 2.205 178.219 176.094 -0.133 0.000 1.064 62 V CA 2.263 64.480 62.300 -0.139 0.000 1.066 62 V CB -1.055 30.764 31.823 -0.006 0.000 0.667 62 V HN 0.787 nan 8.190 nan 0.000 0.461 63 S N 0.789 116.422 115.700 -0.111 0.000 2.374 63 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 63 S C 1.983 176.475 174.600 -0.181 0.000 1.037 63 S CA 1.901 60.042 58.200 -0.099 0.000 1.024 63 S CB -0.786 62.384 63.200 -0.051 0.000 0.861 63 S HN 0.559 nan 8.310 nan 0.000 0.456 64 S N 1.887 117.418 115.700 -0.283 0.000 2.428 64 S HA 0.295 4.765 4.470 -0.000 0.000 0.230 64 S C 2.114 176.028 174.600 -1.143 0.000 1.014 64 S CA 0.756 58.641 58.200 -0.526 0.000 0.957 64 S CB -0.455 62.492 63.200 -0.421 0.000 0.784 64 S HN 0.784 nan 8.310 nan 0.000 0.499 65 A N 1.259 123.576 122.820 -0.838 0.000 1.956 65 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 65 A C 2.230 179.618 177.584 -0.326 0.000 1.188 65 A CA 1.175 52.831 52.037 -0.635 0.000 0.675 65 A CB -0.948 17.998 19.000 -0.089 0.000 0.845 65 A HN 0.423 nan 8.150 nan 0.000 0.455 66 T N 0.768 115.222 114.554 -0.167 0.000 2.777 66 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 66 T C 1.943 176.548 174.700 -0.158 0.000 1.040 66 T CA 1.565 63.638 62.100 -0.046 0.000 1.141 66 T CB -0.380 68.507 68.868 0.031 0.000 0.868 66 T HN 0.494 nan 8.240 nan 0.000 0.444 67 N N 1.483 120.056 118.700 -0.211 0.000 2.244 67 N HA 0.025 4.765 4.740 -0.000 0.000 0.183 67 N C 1.892 177.101 175.510 -0.502 0.000 1.016 67 N CA 1.254 54.203 53.050 -0.167 0.000 0.866 67 N CB -0.451 38.075 38.487 0.065 0.000 0.980 67 N HN 0.389 nan 8.380 nan 0.000 0.430 68 A N 0.183 122.384 122.820 -1.033 0.000 1.969 68 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 68 A C 2.197 179.503 177.584 -0.464 0.000 1.169 68 A CA 0.859 52.131 52.037 -1.275 0.000 0.635 68 A CB -0.651 17.781 19.000 -0.946 0.000 0.810 68 A HN 0.363 nan 8.150 nan 0.000 0.445 69 L N -0.724 120.290 121.223 -0.348 0.000 2.093 69 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 69 L C 2.477 179.253 176.870 -0.157 0.000 1.085 69 L CA 1.788 56.474 54.840 -0.258 0.000 0.755 69 L CB -0.222 41.614 42.059 -0.372 0.000 0.904 69 L HN 0.319 nan 8.230 nan 0.000 0.435 70 R N -2.057 118.367 120.500 -0.128 0.000 2.087 70 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 70 R C 2.389 178.679 176.300 -0.017 0.000 1.114 70 R CA 1.029 57.096 56.100 -0.054 0.000 1.002 70 R CB -0.455 29.827 30.300 -0.030 0.000 0.903 70 R HN 0.250 nan 8.270 nan 0.000 0.445 71 S N -0.141 115.559 115.700 0.001 0.000 2.481 71 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 71 S C 1.415 176.042 174.600 0.045 0.000 0.996 71 S CA 0.889 59.132 58.200 0.071 0.000 0.942 71 S CB 0.211 63.552 63.200 0.235 0.000 0.768 71 S HN 0.122 nan 8.310 nan 0.000 0.520 72 M N 0.584 120.189 119.600 0.009 0.000 2.313 72 M HA 0.337 4.817 4.480 -0.000 0.000 0.273 72 M C 0.332 176.688 176.300 0.095 0.000 1.049 72 M CA 0.050 55.357 55.300 0.011 0.000 1.004 72 M CB -0.432 32.150 32.600 -0.030 0.000 1.461 72 M HN 0.219 nan 8.290 nan 0.000 0.514 73 Q N 1.158 120.989 119.800 0.052 0.000 2.262 73 Q HA 0.383 4.723 4.340 -0.000 0.000 0.272 73 Q C 1.146 177.197 176.000 0.084 0.000 1.076 73 Q CA 1.653 57.486 55.803 0.050 0.000 0.905 73 Q CB 0.088 28.830 28.738 0.006 0.000 1.182 73 Q HN 0.635 nan 8.270 nan 0.000 0.390 74 G N 3.797 112.653 108.800 0.092 0.000 2.225 74 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 74 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 74 G C -0.091 174.879 174.900 0.116 0.000 0.988 74 G CA -0.062 45.088 45.100 0.084 0.000 0.625 74 G HN 0.748 nan 8.290 nan 0.000 0.527 75 F N 4.172 124.136 119.950 0.022 0.000 2.569 75 F HA 0.464 4.990 4.527 -0.000 0.000 0.395 75 F C -1.666 174.182 175.800 0.079 0.000 1.028 75 F CA -1.813 56.205 58.000 0.031 0.000 1.158 75 F CB 0.390 39.390 39.000 0.000 0.000 1.023 75 F HN 0.006 nan 8.300 nan 0.000 0.547 76 P HA -0.026 nan 4.420 nan 0.000 0.260 76 P C -1.098 175.836 177.300 -0.609 0.000 1.207 76 P CA 0.471 63.304 63.100 -0.444 0.000 0.780 76 P CB -0.142 31.365 31.700 -0.322 0.000 0.789 77 F N 5.110 124.809 119.950 -0.418 0.000 2.375 77 F HA 0.310 4.837 4.527 -0.000 0.000 0.361 77 F C -0.034 175.763 175.800 -0.004 0.000 1.117 77 F CA -0.893 56.959 58.000 -0.245 0.000 1.037 77 F CB 0.190 39.210 39.000 0.033 0.000 1.192 77 F HN 0.302 nan 8.300 nan 0.000 0.452 78 Y N 4.087 124.172 120.300 -0.358 0.000 3.078 78 Y HA -0.301 4.249 4.550 -0.000 0.000 0.202 78 Y C 0.672 176.489 175.900 -0.138 0.000 1.322 78 Y CA 0.834 58.779 58.100 -0.259 0.000 1.118 78 Y CB -2.167 36.130 38.460 -0.272 0.000 1.343 78 Y HN 0.737 nan 8.280 nan 0.000 0.499 79 D N -1.972 118.394 120.400 -0.057 0.000 3.012 79 D HA -0.214 4.426 4.640 -0.000 0.000 0.222 79 D C -0.117 176.177 176.300 -0.010 0.000 1.167 79 D CA 1.609 55.585 54.000 -0.040 0.000 0.854 79 D CB -0.468 40.319 40.800 -0.021 0.000 1.107 79 D HN 0.601 nan 8.370 nan 0.000 0.421 80 K N -0.260 120.146 120.400 0.011 0.000 2.443 80 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 80 K C -2.863 173.754 176.600 0.029 0.000 0.933 80 K CA -2.004 54.302 56.287 0.032 0.000 0.792 80 K CB 2.350 34.890 32.500 0.067 0.000 1.185 80 K HN -0.223 nan 8.250 nan 0.000 0.425 81 P HA 0.049 nan 4.420 nan 0.000 0.273 81 P C -0.457 176.866 177.300 0.039 0.000 1.319 81 P CA -0.163 62.946 63.100 0.015 0.000 0.885 81 P CB 0.264 31.971 31.700 0.012 0.000 1.015 82 M N 4.867 124.505 119.600 0.063 0.000 2.427 82 M HA 0.038 4.518 4.480 -0.000 0.000 0.345 82 M C -0.150 176.173 176.300 0.038 0.000 1.653 82 M CA 0.551 55.892 55.300 0.069 0.000 1.138 82 M CB -0.015 32.653 32.600 0.113 0.000 1.995 82 M HN 0.193 nan 8.290 nan 0.000 0.459 83 R N 6.143 126.642 120.500 -0.001 0.000 2.312 83 R HA 0.633 4.973 4.340 -0.000 0.000 0.311 83 R C -1.063 175.204 176.300 -0.054 0.000 1.004 83 R CA -0.450 55.643 56.100 -0.012 0.000 0.902 83 R CB 1.102 31.402 30.300 0.000 0.000 1.073 83 R HN 0.740 nan 8.270 nan 0.000 0.457 84 I N 1.907 122.452 120.570 -0.043 0.000 2.569 84 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 84 I C -0.194 175.891 176.117 -0.053 0.000 1.028 84 I CA -0.812 60.440 61.300 -0.079 0.000 1.082 84 I CB 2.146 40.087 38.000 -0.099 0.000 1.264 84 I HN 0.374 nan 8.210 nan 0.000 0.429 85 Q N 2.776 122.572 119.800 -0.006 0.000 2.495 85 Q HA 0.496 4.836 4.340 -0.000 0.000 0.287 85 Q C -1.647 174.353 176.000 -0.000 0.000 1.078 85 Q CA -1.034 54.775 55.803 0.010 0.000 0.793 85 Q CB 2.839 31.654 28.738 0.129 0.000 1.459 85 Q HN 0.382 nan 8.270 nan 0.000 0.422 86 Y N 0.612 120.959 120.300 0.079 0.000 2.411 86 Y HA 0.269 4.819 4.550 -0.000 0.000 0.333 86 Y C 0.502 176.467 175.900 0.108 0.000 1.186 86 Y CA -0.247 57.905 58.100 0.086 0.000 1.381 86 Y CB 0.678 39.173 38.460 0.059 0.000 1.273 86 Y HN 0.631 nan 8.280 nan 0.000 0.546 87 A N 4.104 127.130 122.820 0.343 0.000 2.548 87 A HA 0.048 4.368 4.320 -0.000 0.000 0.247 87 A C 1.125 178.809 177.584 0.168 0.000 1.067 87 A CA -0.265 51.941 52.037 0.281 0.000 0.757 87 A CB 0.087 19.271 19.000 0.306 0.000 0.996 87 A HN 0.932 nan 8.150 nan 0.000 0.504 88 K N 0.742 121.203 120.400 0.103 0.000 2.504 88 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 88 K C -0.288 176.331 176.600 0.031 0.000 1.036 88 K CA 0.983 57.296 56.287 0.043 0.000 0.984 88 K CB -0.011 32.482 32.500 -0.011 0.000 0.788 88 K HN 0.791 nan 8.250 nan 0.000 0.488 89 T N 0.241 114.821 114.554 0.043 0.000 2.932 89 T HA 0.122 4.472 4.350 -0.000 0.000 0.318 89 T C -1.071 173.637 174.700 0.014 0.000 1.265 89 T CA -0.984 61.124 62.100 0.012 0.000 1.036 89 T CB 2.243 71.103 68.868 -0.013 0.000 1.209 89 T HN -0.077 nan 8.240 nan 0.000 0.484 90 D N 1.984 122.382 120.400 -0.003 0.000 2.443 90 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 90 D C 0.197 176.477 176.300 -0.032 0.000 1.136 90 D CA 0.481 54.475 54.000 -0.009 0.000 0.879 90 D CB 0.848 41.633 40.800 -0.025 0.000 1.195 90 D HN 0.336 nan 8.370 nan 0.000 0.443 91 S N 1.388 117.071 115.700 -0.028 0.000 2.580 91 S HA 0.011 4.481 4.470 -0.000 0.000 0.274 91 S C 0.886 175.453 174.600 -0.056 0.000 1.329 91 S CA -0.726 57.435 58.200 -0.065 0.000 1.036 91 S CB 1.218 64.388 63.200 -0.049 0.000 0.919 91 S HN 0.328 nan 8.310 nan 0.000 0.515 92 D N 1.351 121.709 120.400 -0.070 0.000 2.182 92 D HA -0.102 4.537 4.640 -0.000 0.000 0.201 92 D C 1.677 177.954 176.300 -0.038 0.000 0.986 92 D CA 0.915 54.883 54.000 -0.053 0.000 0.847 92 D CB -0.034 40.732 40.800 -0.058 0.000 0.942 92 D HN 0.371 nan 8.370 nan 0.000 0.467 93 I N 0.540 121.090 120.570 -0.033 0.000 2.226 93 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 93 I C 2.016 178.127 176.117 -0.010 0.000 1.100 93 I CA 0.879 62.170 61.300 -0.015 0.000 1.374 93 I CB -0.679 37.319 38.000 -0.004 0.000 1.057 93 I HN 0.085 nan 8.210 nan 0.000 0.413 94 I N 1.015 121.575 120.570 -0.016 0.000 2.400 94 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 94 I C 2.622 178.709 176.117 -0.050 0.000 1.109 94 I CA 1.014 62.292 61.300 -0.036 0.000 1.425 94 I CB -1.586 36.376 38.000 -0.064 0.000 1.094 94 I HN 0.065 nan 8.210 nan 0.000 0.425 95 A N 0.698 123.492 122.820 -0.044 0.000 2.216 95 A HA -0.132 4.187 4.320 -0.000 0.000 0.214 95 A C 1.921 179.485 177.584 -0.033 0.000 1.160 95 A CA 0.979 52.991 52.037 -0.042 0.000 0.725 95 A CB -0.563 18.414 19.000 -0.039 0.000 0.784 95 A HN 0.364 nan 8.150 nan 0.000 0.472 96 K N -1.218 119.165 120.400 -0.028 0.000 2.446 96 K HA 0.317 4.637 4.320 -0.000 0.000 0.203 96 K C 1.126 177.715 176.600 -0.018 0.000 1.027 96 K CA 0.051 56.326 56.287 -0.021 0.000 1.166 96 K CB 0.178 32.668 32.500 -0.017 0.000 0.869 96 K HN 0.604 nan 8.250 nan 0.000 0.504 97 M N -0.440 119.146 119.600 -0.024 0.000 2.504 97 M HA 0.117 4.597 4.480 -0.000 0.000 0.222 97 M C -0.295 175.988 176.300 -0.027 0.000 1.566 97 M CA 0.352 55.639 55.300 -0.021 0.000 1.099 97 M CB 0.702 33.291 32.600 -0.019 0.000 1.428 97 M HN -0.174 nan 8.290 nan 0.000 0.556 98 K N 0.000 120.375 120.400 -0.041 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 98 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543