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 2vqe_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 1.453 121.383 119.914 0.027 0.000 2.775 2 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 2 V C -0.418 175.669 176.094 -0.011 0.000 1.062 2 V CA 0.140 62.442 62.300 0.002 0.000 1.063 2 V CB 0.912 32.741 31.823 0.011 0.000 0.994 2 V HN 0.888 nan 8.190 nan 0.000 0.483 3 K N 5.101 125.471 120.400 -0.049 0.000 2.409 3 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 3 K C -1.358 175.190 176.600 -0.087 0.000 1.036 3 K CA -0.910 55.352 56.287 -0.042 0.000 0.871 3 K CB 2.533 35.021 32.500 -0.020 0.000 1.374 3 K HN 0.628 nan 8.250 nan 0.000 0.459 4 I N 2.903 123.442 120.570 -0.051 0.000 2.420 4 I HA 0.348 4.518 4.170 -0.000 0.000 0.282 4 I C -0.097 175.998 176.117 -0.037 0.000 1.019 4 I CA -0.558 60.703 61.300 -0.064 0.000 1.130 4 I CB 0.977 38.965 38.000 -0.019 0.000 1.262 4 I HN 0.592 nan 8.210 nan 0.000 0.454 5 R N 4.605 125.081 120.500 -0.040 0.000 2.962 5 R HA 0.711 5.051 4.340 -0.000 0.000 0.256 5 R C -1.898 174.409 176.300 0.012 0.000 1.199 5 R CA -1.013 55.079 56.100 -0.014 0.000 1.012 5 R CB 1.213 31.514 30.300 0.001 0.000 1.289 5 R HN 0.175 nan 8.270 nan 0.000 0.462 6 L N 1.122 122.370 121.223 0.041 0.000 2.275 6 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 6 L C -0.288 176.732 176.870 0.250 0.000 1.046 6 L CA -0.265 54.658 54.840 0.138 0.000 0.805 6 L CB 1.494 43.565 42.059 0.021 0.000 1.193 6 L HN 0.828 nan 8.230 nan 0.000 0.426 7 A N 4.092 127.112 122.820 0.334 0.000 2.304 7 A HA 0.678 4.998 4.320 -0.000 0.000 0.323 7 A C -0.087 177.740 177.584 0.404 0.000 1.195 7 A CA -0.707 51.532 52.037 0.337 0.000 0.826 7 A CB 0.591 19.837 19.000 0.411 0.000 1.184 7 A HN 0.675 nan 8.150 nan 0.000 0.496 8 R N 1.839 122.434 120.500 0.157 0.000 2.340 8 R HA 0.484 4.824 4.340 -0.000 0.000 0.300 8 R C -0.868 175.291 176.300 -0.234 0.000 1.069 8 R CA 0.184 56.239 56.100 -0.075 0.000 0.984 8 R CB 0.216 30.433 30.300 -0.140 0.000 1.003 8 R HN 0.759 nan 8.270 nan 0.000 0.459 9 F N 1.411 121.305 119.950 -0.092 0.000 2.876 9 F HA 0.255 4.782 4.527 -0.000 0.000 0.344 9 F C 1.567 177.353 175.800 -0.023 0.000 1.029 9 F CA 0.155 58.142 58.000 -0.021 0.000 1.154 9 F CB 0.523 39.543 39.000 0.033 0.000 1.040 9 F HN 0.760 nan 8.300 nan 0.000 0.576 10 G N 0.507 109.386 108.800 0.132 0.000 2.622 10 G HA2 0.251 4.211 3.960 -0.000 0.000 0.156 10 G HA3 0.251 4.211 3.960 -0.000 0.000 0.156 10 G C 0.126 175.058 174.900 0.052 0.000 1.775 10 G CA 0.904 46.094 45.100 0.150 0.000 0.928 10 G HN 0.333 nan 8.290 nan 0.000 0.384 11 S N -2.574 113.144 115.700 0.029 0.000 2.643 11 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 11 S C -0.807 173.768 174.600 -0.043 0.000 1.166 11 S CA -0.757 57.435 58.200 -0.013 0.000 0.815 11 S CB 1.661 64.863 63.200 0.003 0.000 1.139 11 S HN 0.617 nan 8.310 nan 0.000 0.472 12 K N 0.669 121.014 120.400 -0.092 0.000 2.504 12 K HA -0.051 4.269 4.320 -0.000 0.000 0.278 12 K C -0.153 176.364 176.600 -0.139 0.000 1.025 12 K CA 0.719 56.879 56.287 -0.213 0.000 1.093 12 K CB -0.267 32.057 32.500 -0.293 0.000 0.873 12 K HN 0.778 nan 8.250 nan 0.000 0.483 13 H N 0.243 119.304 119.070 -0.015 0.000 3.612 13 H HA -0.219 4.337 4.556 -0.000 0.000 0.212 13 H C -0.472 174.847 175.328 -0.016 0.000 1.041 13 H CA 1.391 57.430 56.048 -0.014 0.000 1.205 13 H CB -1.324 28.432 29.762 -0.009 0.000 1.159 13 H HN 0.672 nan 8.280 nan 0.000 0.323 14 N N 0.857 119.603 118.700 0.076 0.000 2.723 14 N HA 0.168 4.908 4.740 -0.000 0.000 0.290 14 N C -2.851 172.685 175.510 0.044 0.000 1.882 14 N CA -1.498 51.596 53.050 0.073 0.000 0.851 14 N CB 0.896 39.449 38.487 0.111 0.000 1.234 14 N HN 0.038 nan 8.380 nan 0.000 0.491 15 P HA 0.157 nan 4.420 nan 0.000 0.271 15 P C -1.056 175.969 177.300 -0.459 0.000 1.216 15 P CA 0.233 63.176 63.100 -0.262 0.000 0.771 15 P CB 0.792 32.327 31.700 -0.275 0.000 0.864 16 H N 1.229 120.124 119.070 -0.292 0.000 3.181 16 H HA 0.364 4.920 4.556 -0.000 0.000 0.331 16 H C -0.513 174.753 175.328 -0.102 0.000 0.988 16 H CA -0.156 55.824 56.048 -0.114 0.000 1.449 16 H CB 0.478 30.237 29.762 -0.004 0.000 1.749 16 H HN 0.295 nan 8.280 nan 0.000 0.501 17 Y N 1.127 121.566 120.300 0.233 0.000 2.392 17 Y HA 0.559 5.109 4.550 -0.000 0.000 0.323 17 Y C 0.570 176.653 175.900 0.305 0.000 1.291 17 Y CA -0.787 57.491 58.100 0.296 0.000 1.345 17 Y CB 1.069 39.701 38.460 0.286 0.000 1.320 17 Y HN 0.295 nan 8.280 nan 0.000 0.518 18 R N 1.351 122.113 120.500 0.437 0.000 2.451 18 R HA 0.439 4.779 4.340 -0.000 0.000 0.307 18 R C -1.349 175.034 176.300 0.138 0.000 0.965 18 R CA -0.634 55.595 56.100 0.216 0.000 0.865 18 R CB 1.499 31.810 30.300 0.019 0.000 1.174 18 R HN 0.612 nan 8.270 nan 0.000 0.455 19 I N 3.569 124.196 120.570 0.095 0.000 2.598 19 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 19 I C -0.032 176.027 176.117 -0.097 0.000 1.140 19 I CA 0.274 61.582 61.300 0.012 0.000 1.420 19 I CB 0.740 38.734 38.000 -0.010 0.000 1.387 19 I HN 0.207 nan 8.210 nan 0.000 0.553 20 V N 6.858 126.695 119.914 -0.129 0.000 3.049 20 V HA 0.343 4.463 4.120 -0.000 0.000 0.309 20 V C -0.456 175.506 176.094 -0.220 0.000 1.148 20 V CA -0.733 61.414 62.300 -0.256 0.000 0.990 20 V CB 2.651 34.257 31.823 -0.361 0.000 1.039 20 V HN 0.293 nan 8.190 nan 0.000 0.430 21 V N 2.623 122.351 119.914 -0.311 0.000 2.394 21 V HA 0.755 4.875 4.120 -0.000 0.000 0.282 21 V C 0.129 176.052 176.094 -0.285 0.000 1.031 21 V CA 0.153 62.191 62.300 -0.438 0.000 0.881 21 V CB 1.429 32.661 31.823 -0.985 0.000 0.982 21 V HN 1.029 nan 8.190 nan 0.000 0.451 22 T N 2.668 117.107 114.554 -0.192 0.000 2.792 22 T HA 0.249 4.599 4.350 -0.000 0.000 0.303 22 T C -1.469 173.194 174.700 -0.062 0.000 1.310 22 T CA -0.622 61.435 62.100 -0.071 0.000 1.007 22 T CB 1.852 70.738 68.868 0.031 0.000 1.335 22 T HN 0.785 nan 8.240 nan 0.000 0.504 23 D N 1.078 121.467 120.400 -0.020 0.000 2.382 23 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 23 D C 1.332 177.633 176.300 0.002 0.000 1.120 23 D CA 0.287 54.284 54.000 -0.005 0.000 0.890 23 D CB 1.723 42.530 40.800 0.011 0.000 1.201 23 D HN 0.671 nan 8.370 nan 0.000 0.433 24 A N 4.857 127.679 122.820 0.004 0.000 1.978 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 24 A C 2.089 179.681 177.584 0.012 0.000 1.170 24 A CA 1.177 53.218 52.037 0.007 0.000 0.636 24 A CB -0.209 18.796 19.000 0.008 0.000 0.810 24 A HN 0.715 nan 8.150 nan 0.000 0.448 25 R N -0.991 119.517 120.500 0.013 0.000 2.235 25 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 25 R C 1.207 177.517 176.300 0.016 0.000 1.059 25 R CA 0.165 56.274 56.100 0.014 0.000 0.997 25 R CB -0.103 30.206 30.300 0.014 0.000 0.884 25 R HN 0.421 nan 8.270 nan 0.000 0.462 26 R N 2.523 123.035 120.500 0.020 0.000 2.641 26 R HA 0.019 4.359 4.340 -0.000 0.000 0.269 26 R C -0.175 176.141 176.300 0.027 0.000 1.074 26 R CA -0.163 55.951 56.100 0.024 0.000 1.133 26 R CB 0.606 30.925 30.300 0.032 0.000 1.029 26 R HN 0.004 nan 8.270 nan 0.000 0.488 27 K N 2.490 122.903 120.400 0.022 0.000 2.397 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.265 27 K C 0.862 177.484 176.600 0.035 0.000 0.982 27 K CA 0.111 56.410 56.287 0.020 0.000 0.931 27 K CB 0.485 32.990 32.500 0.008 0.000 0.943 27 K HN 0.690 nan 8.250 nan 0.000 0.501 28 R N 0.611 121.132 120.500 0.035 0.000 2.092 28 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 28 R C 0.151 176.495 176.300 0.073 0.000 1.119 28 R CA 1.593 57.729 56.100 0.059 0.000 0.970 28 R CB -0.191 30.145 30.300 0.061 0.000 0.864 28 R HN 0.614 nan 8.270 nan 0.000 0.440 29 D N 0.871 121.279 120.400 0.014 0.000 2.336 29 D HA 0.174 4.814 4.640 -0.000 0.000 0.228 29 D C 0.387 176.699 176.300 0.020 0.000 1.120 29 D CA 0.428 54.406 54.000 -0.037 0.000 0.839 29 D CB 0.670 41.356 40.800 -0.191 0.000 0.932 29 D HN 0.455 nan 8.370 nan 0.000 0.509 30 G N 0.036 108.871 108.800 0.057 0.000 2.525 30 G HA2 0.129 4.089 3.960 -0.000 0.000 0.287 30 G HA3 0.129 4.089 3.960 -0.000 0.000 0.287 30 G C -0.113 174.815 174.900 0.046 0.000 1.350 30 G CA -0.783 44.340 45.100 0.038 0.000 1.039 30 G HN 0.034 nan 8.290 nan 0.000 0.513 31 K N 0.525 120.915 120.400 -0.017 0.000 2.367 31 K HA 0.034 4.354 4.320 -0.000 0.000 0.275 31 K C -0.339 176.259 176.600 -0.002 0.000 1.125 31 K CA 0.008 56.244 56.287 -0.086 0.000 1.133 31 K CB -0.476 31.987 32.500 -0.063 0.000 0.875 31 K HN 0.459 nan 8.250 nan 0.000 0.467 32 Y N 2.033 122.354 120.300 0.036 0.000 2.392 32 Y HA 0.318 4.868 4.550 -0.000 0.000 0.323 32 Y C 0.979 176.865 175.900 -0.024 0.000 1.291 32 Y CA -1.186 56.914 58.100 -0.000 0.000 1.345 32 Y CB 0.467 38.935 38.460 0.014 0.000 1.320 32 Y HN 0.279 nan 8.280 nan 0.000 0.518 33 I N -0.531 120.145 120.570 0.177 0.000 3.030 33 I HA 0.138 4.308 4.170 -0.000 0.000 0.270 33 I C 0.198 176.394 176.117 0.132 0.000 1.211 33 I CA 0.828 62.169 61.300 0.068 0.000 1.479 33 I CB 0.153 38.072 38.000 -0.135 0.000 1.105 33 I HN 0.757 nan 8.210 nan 0.000 0.447 34 E N 0.893 121.184 120.200 0.151 0.000 2.419 34 E HA 0.170 4.520 4.350 -0.000 0.000 0.285 34 E C -1.334 175.217 176.600 -0.082 0.000 1.079 34 E CA -0.657 55.822 56.400 0.132 0.000 0.864 34 E CB 1.618 31.404 29.700 0.144 0.000 1.216 34 E HN -0.050 nan 8.360 nan 0.000 0.428 35 K N 4.419 124.781 120.400 -0.064 0.000 2.185 35 K HA 0.423 4.743 4.320 -0.000 0.000 0.269 35 K C 0.424 176.989 176.600 -0.058 0.000 0.987 35 K CA -0.336 55.817 56.287 -0.224 0.000 0.865 35 K CB 0.586 32.990 32.500 -0.159 0.000 1.090 35 K HN 0.540 nan 8.250 nan 0.000 0.450 36 I N 0.278 120.809 120.570 -0.065 0.000 3.966 36 I HA 0.477 4.647 4.170 -0.000 0.000 0.324 36 I C 0.220 176.327 176.117 -0.017 0.000 1.517 36 I CA -0.633 60.667 61.300 0.001 0.000 1.117 36 I CB 0.914 38.935 38.000 0.034 0.000 1.190 36 I HN 0.711 nan 8.210 nan 0.000 0.466 37 G N 1.362 110.158 108.800 -0.005 0.000 2.324 37 G HA2 0.377 4.337 3.960 -0.000 0.000 0.293 37 G HA3 0.377 4.337 3.960 -0.000 0.000 0.293 37 G C -1.993 172.965 174.900 0.097 0.000 1.297 37 G CA -0.295 44.788 45.100 -0.029 0.000 0.853 37 G HN 0.391 nan 8.290 nan 0.000 0.535 38 Y N -2.169 118.167 120.300 0.061 0.000 2.638 38 Y HA 0.854 5.404 4.550 -0.000 0.000 0.335 38 Y C -1.544 174.511 175.900 0.258 0.000 1.155 38 Y CA -2.077 56.105 58.100 0.135 0.000 1.046 38 Y CB 1.768 40.284 38.460 0.094 0.000 1.303 38 Y HN 1.364 nan 8.280 nan 0.000 0.460 39 Y N 1.593 122.109 120.300 0.361 0.000 2.399 39 Y HA 0.482 5.032 4.550 -0.000 0.000 0.327 39 Y C -2.148 173.995 175.900 0.405 0.000 1.111 39 Y CA -1.638 56.649 58.100 0.311 0.000 1.047 39 Y CB 1.905 40.489 38.460 0.207 0.000 1.259 39 Y HN 0.842 nan 8.280 nan 0.000 0.434 40 D N 8.830 129.179 120.400 -0.085 0.000 2.460 40 D HA 0.373 5.013 4.640 -0.000 0.000 0.232 40 D C -1.992 173.975 176.300 -0.556 0.000 1.079 40 D CA -2.657 51.165 54.000 -0.298 0.000 0.864 40 D CB 1.929 42.773 40.800 0.074 0.000 1.048 40 D HN 0.392 nan 8.370 nan 0.000 0.523 41 P HA -0.123 nan 4.420 nan 0.000 0.223 41 P C 0.531 177.670 177.300 -0.268 0.000 1.144 41 P CA 0.639 63.453 63.100 -0.476 0.000 0.783 41 P CB 0.351 31.954 31.700 -0.161 0.000 0.771 42 R N -0.034 120.299 120.500 -0.279 0.000 2.466 42 R HA 0.137 4.477 4.340 -0.000 0.000 0.279 42 R C 0.089 176.217 176.300 -0.287 0.000 0.976 42 R CA -0.428 55.532 56.100 -0.234 0.000 1.081 42 R CB -0.209 29.997 30.300 -0.156 0.000 1.215 42 R HN -0.049 nan 8.270 nan 0.000 0.546 43 K N 0.770 120.919 120.400 -0.418 0.000 3.679 43 K HA -0.194 4.126 4.320 -0.000 0.000 0.274 43 K C 0.843 177.332 176.600 -0.185 0.000 0.839 43 K CA 1.261 57.225 56.287 -0.540 0.000 0.663 43 K CB -1.877 29.854 32.500 -1.282 0.000 1.638 43 K HN 0.397 nan 8.250 nan 0.000 0.443 44 T N -3.411 111.127 114.554 -0.027 0.000 3.085 44 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 44 T C 0.865 175.612 174.700 0.079 0.000 1.127 44 T CA 0.755 62.870 62.100 0.025 0.000 1.103 44 T CB -0.221 68.689 68.868 0.070 0.000 0.921 44 T HN 0.588 nan 8.240 nan 0.000 0.510 45 T N -2.131 112.514 114.554 0.151 0.000 2.883 45 T HA 0.508 4.858 4.350 -0.000 0.000 0.301 45 T C -2.525 172.349 174.700 0.290 0.000 1.158 45 T CA -1.627 60.582 62.100 0.181 0.000 1.007 45 T CB 2.106 71.078 68.868 0.174 0.000 1.186 45 T HN -0.242 nan 8.240 nan 0.000 0.499 46 P HA -0.027 nan 4.420 nan 0.000 0.221 46 P C 0.198 177.656 177.300 0.263 0.000 1.145 46 P CA 1.044 64.302 63.100 0.262 0.000 0.795 46 P CB 0.028 31.819 31.700 0.152 0.000 0.775 47 D N 0.269 120.815 120.400 0.243 0.000 2.970 47 D HA 0.031 4.671 4.640 -0.000 0.000 0.282 47 D C 0.770 177.244 176.300 0.289 0.000 1.291 47 D CA -0.787 53.321 54.000 0.181 0.000 0.967 47 D CB -0.601 40.314 40.800 0.192 0.000 1.017 47 D HN 0.238 nan 8.370 nan 0.000 0.512 48 W N 2.424 123.818 121.300 0.157 0.000 3.405 48 W HA 0.368 5.028 4.660 -0.000 0.000 0.300 48 W C -0.830 175.799 176.519 0.183 0.000 1.286 48 W CA -0.596 56.857 57.345 0.180 0.000 1.762 48 W CB -0.349 29.178 29.460 0.112 0.000 1.087 48 W HN 0.090 nan 8.180 nan 0.000 0.703 49 L N 1.543 122.616 121.223 -0.250 0.000 2.751 49 L HA 0.455 4.795 4.340 -0.000 0.000 0.261 49 L C -1.430 175.136 176.870 -0.507 0.000 0.927 49 L CA -0.939 53.686 54.840 -0.359 0.000 0.968 49 L CB 1.503 43.275 42.059 -0.478 0.000 1.432 49 L HN -0.011 nan 8.230 nan 0.000 0.439 50 K N 3.803 123.782 120.400 -0.702 0.000 2.464 50 K HA 0.918 5.238 4.320 -0.000 0.000 0.253 50 K C -1.993 174.367 176.600 -0.400 0.000 0.933 50 K CA -0.682 55.264 56.287 -0.568 0.000 0.801 50 K CB 2.347 34.416 32.500 -0.719 0.000 1.271 50 K HN 0.423 nan 8.250 nan 0.000 0.430 51 V N 2.765 122.536 119.914 -0.238 0.000 2.655 51 V HA 0.120 4.239 4.120 -0.000 0.000 0.301 51 V C -0.811 175.221 176.094 -0.104 0.000 1.082 51 V CA -0.976 61.229 62.300 -0.159 0.000 0.899 51 V CB 1.698 33.426 31.823 -0.158 0.000 1.014 51 V HN 0.863 nan 8.190 nan 0.000 0.429 52 D N 3.641 124.007 120.400 -0.057 0.000 2.600 52 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 52 D C 1.434 177.717 176.300 -0.028 0.000 1.119 52 D CA 0.353 54.337 54.000 -0.027 0.000 1.051 52 D CB 1.312 42.120 40.800 0.012 0.000 1.106 52 D HN 0.562 nan 8.370 nan 0.000 0.491 53 V N 2.900 122.777 119.914 -0.063 0.000 2.636 53 V HA -0.266 3.854 4.120 -0.000 0.000 0.258 53 V C 1.844 177.909 176.094 -0.050 0.000 1.092 53 V CA 2.404 64.655 62.300 -0.081 0.000 1.110 53 V CB -0.414 31.343 31.823 -0.109 0.000 0.685 53 V HN 0.602 nan 8.190 nan 0.000 0.481 54 E N -0.404 119.780 120.200 -0.026 0.000 2.107 54 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 54 E C 2.284 178.899 176.600 0.026 0.000 0.982 54 E CA 0.818 57.211 56.400 -0.011 0.000 0.809 54 E CB -0.434 29.256 29.700 -0.016 0.000 0.756 54 E HN 0.519 nan 8.360 nan 0.000 0.459 55 R N 0.724 121.253 120.500 0.049 0.000 2.073 55 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 55 R C 2.496 178.927 176.300 0.219 0.000 1.120 55 R CA 1.141 57.321 56.100 0.133 0.000 0.967 55 R CB -0.639 29.752 30.300 0.151 0.000 0.862 55 R HN 0.307 nan 8.270 nan 0.000 0.436 56 A N 1.683 124.578 122.820 0.125 0.000 1.859 56 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 56 A C 2.224 179.855 177.584 0.079 0.000 1.198 56 A CA 1.662 53.758 52.037 0.099 0.000 0.629 56 A CB -0.570 18.402 19.000 -0.046 0.000 0.830 56 A HN 0.270 nan 8.150 nan 0.000 0.446 57 R N -2.193 118.310 120.500 0.005 0.000 2.117 57 R HA -0.209 4.130 4.340 -0.000 0.000 0.243 57 R C 2.157 178.466 176.300 0.014 0.000 1.143 57 R CA 1.820 57.912 56.100 -0.013 0.000 0.968 57 R CB -0.623 29.659 30.300 -0.030 0.000 0.863 57 R HN 0.784 nan 8.270 nan 0.000 0.444 58 Y N 0.053 120.309 120.300 -0.073 0.000 2.089 58 Y HA -0.303 4.246 4.550 -0.000 0.000 0.282 58 Y C 1.941 177.723 175.900 -0.196 0.000 1.139 58 Y CA 1.643 59.634 58.100 -0.182 0.000 1.123 58 Y CB -0.492 37.781 38.460 -0.312 0.000 0.980 58 Y HN 0.019 nan 8.280 nan 0.000 0.493 59 W N 0.653 121.848 121.300 -0.175 0.000 2.335 59 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 59 W C 2.405 178.800 176.519 -0.207 0.000 1.213 59 W CA 1.549 58.745 57.345 -0.248 0.000 1.274 59 W CB -0.684 28.767 29.460 -0.014 0.000 1.148 59 W HN 0.111 nan 8.180 nan 0.000 0.498 60 L N 0.418 121.697 121.223 0.094 0.000 2.129 60 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 60 L C 2.601 179.458 176.870 -0.021 0.000 1.087 60 L CA 1.796 56.673 54.840 0.061 0.000 0.757 60 L CB -1.062 41.043 42.059 0.076 0.000 0.896 60 L HN 0.099 nan 8.230 nan 0.000 0.434 61 S N -0.658 114.966 115.700 -0.127 0.000 2.515 61 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 61 S C 1.341 175.818 174.600 -0.205 0.000 0.987 61 S CA 0.706 58.813 58.200 -0.156 0.000 0.936 61 S CB -0.102 62.990 63.200 -0.179 0.000 0.766 61 S HN 0.327 nan 8.310 nan 0.000 0.528 62 V N -3.292 116.463 119.914 -0.264 0.000 3.427 62 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 62 V C 1.357 177.427 176.094 -0.039 0.000 1.412 62 V CA 0.013 62.189 62.300 -0.206 0.000 1.086 62 V CB -0.618 30.970 31.823 -0.392 0.000 0.964 62 V HN 0.616 nan 8.190 nan 0.000 0.439 63 G N 0.113 108.914 108.800 0.001 0.000 2.284 63 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.201 63 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.201 63 G C 0.579 175.523 174.900 0.073 0.000 0.998 63 G CA -0.056 45.068 45.100 0.040 0.000 0.651 63 G HN 1.614 nan 8.290 nan 0.000 0.489 64 A N 0.959 123.855 122.820 0.126 0.000 2.580 64 A HA 0.441 4.761 4.320 -0.000 0.000 0.244 64 A C 0.515 178.144 177.584 0.075 0.000 1.045 64 A CA 0.912 53.019 52.037 0.116 0.000 0.761 64 A CB 0.147 19.260 19.000 0.188 0.000 0.962 64 A HN 0.364 nan 8.150 nan 0.000 0.512 65 Q N 3.333 123.160 119.800 0.045 0.000 2.347 65 Q HA 0.374 4.714 4.340 -0.000 0.000 0.262 65 Q C -2.485 173.533 176.000 0.029 0.000 0.980 65 Q CA -1.809 54.016 55.803 0.037 0.000 0.867 65 Q CB 1.960 30.711 28.738 0.022 0.000 1.242 65 Q HN 0.600 nan 8.270 nan 0.000 0.453 66 P HA 0.132 nan 4.420 nan 0.000 0.277 66 P C -0.193 177.114 177.300 0.012 0.000 1.240 66 P CA -0.267 62.855 63.100 0.037 0.000 0.798 66 P CB 1.015 32.768 31.700 0.088 0.000 0.979 67 T N 1.176 115.729 114.554 -0.003 0.000 2.748 67 T HA 0.020 4.370 4.350 -0.000 0.000 0.304 67 T C 1.276 175.962 174.700 -0.023 0.000 1.041 67 T CA 0.057 62.147 62.100 -0.016 0.000 1.033 67 T CB -0.004 68.848 68.868 -0.027 0.000 0.995 67 T HN 0.393 nan 8.240 nan 0.000 0.536 68 D N 0.822 121.203 120.400 -0.031 0.000 2.178 68 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 68 D C 2.119 178.390 176.300 -0.049 0.000 0.974 68 D CA 1.257 55.233 54.000 -0.039 0.000 0.841 68 D CB -0.166 40.611 40.800 -0.038 0.000 0.953 68 D HN 0.488 nan 8.370 nan 0.000 0.478 69 T N 0.505 115.021 114.554 -0.063 0.000 2.851 69 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 69 T C 2.062 176.691 174.700 -0.119 0.000 1.043 69 T CA 1.084 63.123 62.100 -0.101 0.000 1.140 69 T CB -0.105 68.685 68.868 -0.130 0.000 0.872 69 T HN 0.141 nan 8.240 nan 0.000 0.446 70 A N 2.074 124.843 122.820 -0.085 0.000 1.877 70 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 70 A C 2.301 179.876 177.584 -0.014 0.000 1.186 70 A CA 1.853 53.850 52.037 -0.067 0.000 0.620 70 A CB -0.632 18.348 19.000 -0.033 0.000 0.822 70 A HN 0.423 nan 8.150 nan 0.000 0.443 71 R N -0.429 120.089 120.500 0.030 0.000 2.083 71 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 71 R C 2.459 178.827 176.300 0.114 0.000 1.137 71 R CA 1.742 57.918 56.100 0.126 0.000 0.951 71 R CB -0.364 29.953 30.300 0.028 0.000 0.851 71 R HN 0.554 nan 8.270 nan 0.000 0.434 72 R N 0.605 121.108 120.500 0.004 0.000 2.096 72 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 72 R C 2.290 178.570 176.300 -0.034 0.000 1.139 72 R CA 1.893 57.982 56.100 -0.019 0.000 0.952 72 R CB -0.355 29.909 30.300 -0.060 0.000 0.854 72 R HN 0.326 nan 8.270 nan 0.000 0.436 73 L N 0.585 121.744 121.223 -0.106 0.000 2.027 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 73 L C 2.582 179.391 176.870 -0.101 0.000 1.074 73 L CA 1.037 55.775 54.840 -0.170 0.000 0.745 73 L CB -0.471 41.413 42.059 -0.291 0.000 0.898 73 L HN 0.283 nan 8.230 nan 0.000 0.433 74 L N -0.413 120.784 121.223 -0.044 0.000 2.042 74 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 74 L C 2.856 179.690 176.870 -0.060 0.000 1.076 74 L CA 1.345 56.136 54.840 -0.082 0.000 0.749 74 L CB -0.600 41.402 42.059 -0.094 0.000 0.893 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 R N 0.365 120.971 120.500 0.177 0.000 2.080 75 R HA -0.256 4.084 4.340 -0.000 0.000 0.236 75 R C 2.366 178.703 176.300 0.061 0.000 1.137 75 R CA 2.030 58.283 56.100 0.254 0.000 0.943 75 R CB -0.314 30.150 30.300 0.274 0.000 0.846 75 R HN 0.345 nan 8.270 nan 0.000 0.431 76 Q N -0.278 119.527 119.800 0.009 0.000 2.217 76 Q HA -0.173 4.167 4.340 -0.000 0.000 0.209 76 Q C 0.990 176.944 176.000 -0.077 0.000 0.988 76 Q CA 1.972 57.753 55.803 -0.037 0.000 0.878 76 Q CB -0.133 28.565 28.738 -0.067 0.000 0.909 76 Q HN 0.484 nan 8.270 nan 0.000 0.424 77 A N -0.413 122.343 122.820 -0.106 0.000 2.411 77 A HA 0.404 4.724 4.320 -0.000 0.000 0.251 77 A C 0.970 178.486 177.584 -0.114 0.000 1.317 77 A CA 0.409 52.367 52.037 -0.131 0.000 0.904 77 A CB -0.562 18.338 19.000 -0.165 0.000 0.993 77 A HN 0.548 nan 8.150 nan 0.000 0.504 78 G N -0.911 107.841 108.800 -0.080 0.000 2.323 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 78 G C 0.732 175.547 174.900 -0.141 0.000 1.040 78 G CA 0.427 45.485 45.100 -0.070 0.000 0.942 78 G HN 0.643 nan 8.290 nan 0.000 0.506 79 V N -1.224 118.522 119.914 -0.279 0.000 2.488 79 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 79 V C 2.168 177.926 176.094 -0.560 0.000 1.046 79 V CA 2.198 64.193 62.300 -0.508 0.000 1.053 79 V CB -0.444 30.875 31.823 -0.839 0.000 0.679 79 V HN 0.495 nan 8.190 nan 0.000 0.458 80 F N -0.849 119.088 119.950 -0.022 0.000 2.721 80 F HA 0.331 4.858 4.527 -0.000 0.000 0.301 80 F C 1.292 177.082 175.800 -0.017 0.000 1.096 80 F CA -0.372 57.617 58.000 -0.018 0.000 1.308 80 F CB -0.029 38.959 39.000 -0.019 0.000 1.086 80 F HN -0.146 nan 8.300 nan 0.000 0.587 81 R N 2.856 123.413 120.500 0.095 0.000 2.446 81 R HA -0.023 4.317 4.340 -0.000 0.000 0.325 81 R C 1.112 177.433 176.300 0.035 0.000 0.997 81 R CA 0.155 56.290 56.100 0.058 0.000 1.010 81 R CB 0.306 30.620 30.300 0.023 0.000 0.946 81 R HN 0.476 nan 8.270 nan 0.000 0.422 82 Q N 2.597 122.422 119.800 0.041 0.000 2.352 82 Q HA -0.009 4.331 4.340 -0.000 0.000 0.212 82 Q C 0.499 176.508 176.000 0.016 0.000 0.888 82 Q CA -0.400 55.419 55.803 0.027 0.000 0.934 82 Q CB 0.397 29.156 28.738 0.034 0.000 1.093 82 Q HN 0.532 nan 8.270 nan 0.000 0.523 83 E N 1.707 121.916 120.200 0.016 0.000 2.434 83 E HA -0.305 4.045 4.350 -0.000 0.000 0.245 83 E C 0.693 177.297 176.600 0.006 0.000 1.097 83 E CA 2.170 58.576 56.400 0.010 0.000 1.123 83 E CB -0.349 29.355 29.700 0.008 0.000 0.977 83 E HN 0.609 nan 8.360 nan 0.000 0.480 84 A N 0.000 122.822 122.820 0.003 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486