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 3ohy_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 2.100 122.021 119.914 0.012 0.000 2.637 2 V HA 0.462 4.582 4.120 0.000 0.000 0.296 2 V C -0.262 175.826 176.094 -0.011 0.000 1.046 2 V CA 0.430 62.724 62.300 -0.009 0.000 1.066 2 V CB 0.408 32.229 31.823 -0.002 0.000 0.968 2 V HN 0.843 nan 8.190 nan 0.000 0.483 3 K N 4.926 125.305 120.400 -0.036 0.000 2.395 3 K HA 0.643 4.963 4.320 0.000 0.000 0.245 3 K C -1.594 174.981 176.600 -0.043 0.000 1.017 3 K CA -0.982 55.292 56.287 -0.022 0.000 0.852 3 K CB 2.256 34.750 32.500 -0.010 0.000 1.311 3 K HN 0.570 nan 8.250 nan 0.000 0.452 4 I N 2.485 123.048 120.570 -0.012 0.000 2.411 4 I HA 0.333 4.503 4.170 0.000 0.000 0.284 4 I C -0.428 175.688 176.117 -0.001 0.000 1.012 4 I CA -0.251 61.040 61.300 -0.014 0.000 1.119 4 I CB 1.154 39.166 38.000 0.020 0.000 1.261 4 I HN 0.556 nan 8.210 nan 0.000 0.448 5 R N 4.120 124.616 120.500 -0.006 0.000 2.766 5 R HA 0.735 5.075 4.340 0.000 0.000 0.270 5 R C -1.676 174.640 176.300 0.027 0.000 1.035 5 R CA -1.189 54.915 56.100 0.007 0.000 0.911 5 R CB 0.875 31.177 30.300 0.004 0.000 1.243 5 R HN 0.098 nan 8.270 nan 0.000 0.460 6 L N 1.476 122.722 121.223 0.039 0.000 2.369 6 L HA 0.415 4.755 4.340 0.000 0.000 0.279 6 L C -0.038 176.916 176.870 0.140 0.000 1.108 6 L CA 0.276 55.181 54.840 0.109 0.000 0.852 6 L CB 1.292 43.355 42.059 0.006 0.000 1.169 6 L HN 0.821 nan 8.230 nan 0.000 0.452 7 A N 5.461 128.349 122.820 0.113 0.000 2.444 7 A HA 0.405 4.725 4.320 0.000 0.000 0.332 7 A C 0.581 177.971 177.584 -0.323 0.000 1.430 7 A CA -0.642 51.353 52.037 -0.070 0.000 0.975 7 A CB -0.054 18.918 19.000 -0.047 0.000 1.147 7 A HN 0.710 nan 8.150 nan 0.000 0.524 8 R N 0.923 121.245 120.500 -0.297 0.000 2.924 8 R HA 0.302 4.642 4.340 0.000 0.000 0.272 8 R C -0.845 174.958 176.300 -0.829 0.000 1.012 8 R CA 1.111 56.907 56.100 -0.507 0.000 1.171 8 R CB 0.174 30.241 30.300 -0.388 0.000 1.086 8 R HN 0.585 nan 8.270 nan 0.000 0.489 9 F N -2.022 117.815 119.950 -0.188 0.000 3.913 9 F HA 0.332 4.859 4.527 0.000 0.000 0.331 9 F C 0.817 176.561 175.800 -0.093 0.000 1.092 9 F CA 0.341 58.285 58.000 -0.094 0.000 0.849 9 F CB -0.234 38.741 39.000 -0.042 0.000 1.719 9 F HN 0.800 nan 8.300 nan 0.000 0.510 10 G N 0.741 109.644 108.800 0.172 0.000 2.575 10 G HA2 -0.068 3.892 3.960 0.000 0.000 0.267 10 G HA3 -0.068 3.892 3.960 0.000 0.000 0.267 10 G C -0.156 174.755 174.900 0.017 0.000 1.264 10 G CA 0.002 45.109 45.100 0.012 0.000 0.935 10 G HN 0.883 nan 8.290 nan 0.000 0.568 11 S N -0.683 115.028 115.700 0.018 0.000 2.694 11 S HA 0.623 5.093 4.470 0.000 0.000 0.286 11 S C 0.308 174.882 174.600 -0.043 0.000 1.080 11 S CA -0.302 57.891 58.200 -0.012 0.000 0.953 11 S CB 1.208 64.404 63.200 -0.006 0.000 1.313 11 S HN 0.784 nan 8.310 nan 0.000 0.555 12 K N 1.051 121.398 120.400 -0.087 0.000 2.218 12 K HA 0.132 4.453 4.320 0.000 0.000 0.276 12 K C -0.625 175.852 176.600 -0.205 0.000 1.022 12 K CA -0.109 56.037 56.287 -0.236 0.000 0.946 12 K CB 0.070 32.373 32.500 -0.327 0.000 1.000 12 K HN 0.653 nan 8.250 nan 0.000 0.468 13 H N 1.247 120.324 119.070 0.012 0.000 2.557 13 H HA -0.218 4.338 4.556 0.000 0.000 0.319 13 H C -0.570 174.771 175.328 0.022 0.000 1.102 13 H CA 0.703 56.760 56.048 0.015 0.000 1.126 13 H CB -1.172 28.599 29.762 0.014 0.000 1.498 13 H HN 0.585 nan 8.280 nan 0.000 0.411 14 N N -0.432 118.316 118.700 0.080 0.000 2.528 14 N HA 0.133 4.873 4.740 0.000 0.000 0.266 14 N C -2.868 172.708 175.510 0.111 0.000 1.528 14 N CA -1.148 51.966 53.050 0.107 0.000 0.959 14 N CB 0.754 39.324 38.487 0.137 0.000 1.430 14 N HN 0.052 nan 8.380 nan 0.000 0.511 15 P HA 0.082 nan 4.420 nan 0.000 0.269 15 P C -0.435 176.747 177.300 -0.196 0.000 1.205 15 P CA 0.681 63.656 63.100 -0.209 0.000 0.780 15 P CB 0.407 31.962 31.700 -0.243 0.000 0.858 16 H N -1.545 117.341 119.070 -0.307 0.000 3.411 16 H HA 0.218 4.774 4.556 0.000 0.000 0.232 16 H C -0.570 174.773 175.328 0.024 0.000 1.322 16 H CA -0.298 55.709 56.048 -0.067 0.000 1.077 16 H CB -1.046 28.739 29.762 0.039 0.000 2.741 16 H HN 0.296 nan 8.280 nan 0.000 0.596 17 Y N 0.853 121.208 120.300 0.093 0.000 3.273 17 Y HA -0.249 4.301 4.550 0.000 0.000 0.354 17 Y C 1.271 177.320 175.900 0.248 0.000 1.252 17 Y CA 0.952 59.111 58.100 0.099 0.000 1.517 17 Y CB 0.460 38.924 38.460 0.006 0.000 1.201 17 Y HN 0.300 nan 8.280 nan 0.000 0.642 18 R N 3.382 124.120 120.500 0.396 0.000 2.681 18 R HA 0.231 4.571 4.340 0.000 0.000 0.277 18 R C -1.104 175.303 176.300 0.178 0.000 1.563 18 R CA -0.679 55.637 56.100 0.360 0.000 1.673 18 R CB -0.039 30.596 30.300 0.557 0.000 1.258 18 R HN 0.569 nan 8.270 nan 0.000 0.650 19 I N 2.311 122.988 120.570 0.178 0.000 3.105 19 I HA -0.233 3.937 4.170 0.000 0.000 0.229 19 I C 0.120 176.229 176.117 -0.013 0.000 0.995 19 I CA 1.319 62.668 61.300 0.081 0.000 2.431 19 I CB -1.070 36.973 38.000 0.071 0.000 0.883 19 I HN 0.169 nan 8.210 nan 0.000 0.373 20 V N 7.506 127.387 119.914 -0.055 0.000 3.159 20 V HA 0.676 4.797 4.120 0.000 0.000 0.308 20 V C -0.853 175.173 176.094 -0.114 0.000 1.190 20 V CA -0.666 61.540 62.300 -0.156 0.000 1.037 20 V CB 2.952 34.576 31.823 -0.331 0.000 1.060 20 V HN 0.404 nan 8.190 nan 0.000 0.437 21 V N 1.515 121.329 119.914 -0.167 0.000 2.326 21 V HA 0.881 5.001 4.120 0.000 0.000 0.281 21 V C -0.167 175.798 176.094 -0.216 0.000 1.015 21 V CA 0.299 62.456 62.300 -0.239 0.000 0.823 21 V CB 0.384 31.907 31.823 -0.499 0.000 1.009 21 V HN 1.058 nan 8.190 nan 0.000 0.436 22 T N 0.584 115.067 114.554 -0.118 0.000 2.718 22 T HA 0.520 4.870 4.350 0.000 0.000 0.267 22 T C -0.685 173.972 174.700 -0.072 0.000 0.957 22 T CA -0.507 61.550 62.100 -0.071 0.000 1.025 22 T CB 1.857 70.725 68.868 0.000 0.000 1.355 22 T HN 0.713 nan 8.240 nan 0.000 0.572 23 D N -0.378 120.000 120.400 -0.038 0.000 2.177 23 D HA 0.423 5.063 4.640 0.000 0.000 0.247 23 D C 1.355 177.648 176.300 -0.011 0.000 1.063 23 D CA -0.326 53.661 54.000 -0.022 0.000 0.867 23 D CB 1.847 42.640 40.800 -0.011 0.000 1.168 23 D HN 0.684 nan 8.370 nan 0.000 0.445 24 A N 4.775 127.591 122.820 -0.007 0.000 2.093 24 A HA -0.223 4.097 4.320 0.000 0.000 0.222 24 A C 1.821 179.405 177.584 -0.001 0.000 1.162 24 A CA 1.326 53.361 52.037 -0.003 0.000 0.655 24 A CB -0.246 18.754 19.000 -0.000 0.000 0.805 24 A HN 0.697 nan 8.150 nan 0.000 0.461 25 R N -0.932 119.567 120.500 -0.001 0.000 2.317 25 R HA 0.136 4.476 4.340 0.000 0.000 0.208 25 R C 0.577 176.876 176.300 -0.001 0.000 0.914 25 R CA -0.227 55.872 56.100 -0.000 0.000 1.060 25 R CB 0.143 30.443 30.300 0.001 0.000 1.015 25 R HN 0.411 nan 8.270 nan 0.000 0.498 26 R N 2.022 122.522 120.500 -0.001 0.000 2.652 26 R HA 0.096 4.436 4.340 0.000 0.000 0.271 26 R C 0.545 176.845 176.300 -0.000 0.000 1.129 26 R CA -0.117 55.983 56.100 -0.000 0.000 1.200 26 R CB 0.426 30.728 30.300 0.003 0.000 1.146 26 R HN 0.015 nan 8.270 nan 0.000 0.581 27 K N 0.706 121.105 120.400 -0.002 0.000 2.127 27 K HA 0.157 4.477 4.320 0.000 0.000 0.240 27 K C 0.912 177.509 176.600 -0.006 0.000 1.024 27 K CA -0.528 55.756 56.287 -0.005 0.000 0.918 27 K CB 0.938 33.432 32.500 -0.009 0.000 1.108 27 K HN 0.456 nan 8.250 nan 0.000 0.485 28 R N 0.489 120.980 120.500 -0.014 0.000 2.205 28 R HA -0.186 4.154 4.340 0.000 0.000 0.221 28 R C 0.269 176.540 176.300 -0.048 0.000 1.101 28 R CA 2.483 58.568 56.100 -0.025 0.000 0.869 28 R CB -0.576 29.704 30.300 -0.032 0.000 0.815 28 R HN 0.698 nan 8.270 nan 0.000 0.434 29 D N 0.783 121.132 120.400 -0.085 0.000 2.948 29 D HA 0.115 4.755 4.640 0.000 0.000 0.241 29 D C 0.196 176.488 176.300 -0.013 0.000 1.198 29 D CA 0.616 54.547 54.000 -0.115 0.000 0.926 29 D CB -0.230 40.478 40.800 -0.153 0.000 1.151 29 D HN 0.455 nan 8.370 nan 0.000 0.441 30 G N 0.195 109.005 108.800 0.018 0.000 2.525 30 G HA2 0.013 3.973 3.960 0.000 0.000 0.276 30 G HA3 0.013 3.973 3.960 0.000 0.000 0.276 30 G C 0.071 174.981 174.900 0.017 0.000 1.388 30 G CA -0.657 44.455 45.100 0.021 0.000 1.050 30 G HN 0.161 nan 8.290 nan 0.000 0.520 31 K N 0.592 120.977 120.400 -0.025 0.000 2.250 31 K HA 0.223 4.543 4.320 0.000 0.000 0.280 31 K C -0.703 175.851 176.600 -0.076 0.000 1.098 31 K CA -0.447 55.775 56.287 -0.109 0.000 0.916 31 K CB 0.001 32.445 32.500 -0.093 0.000 1.209 31 K HN 0.510 nan 8.250 nan 0.000 0.461 32 Y N 2.862 123.166 120.300 0.007 0.000 2.304 32 Y HA 0.179 4.729 4.550 0.000 0.000 0.327 32 Y C 1.009 176.883 175.900 -0.043 0.000 1.209 32 Y CA -1.247 56.840 58.100 -0.021 0.000 1.299 32 Y CB 0.480 38.942 38.460 0.005 0.000 1.249 32 Y HN 0.285 nan 8.280 nan 0.000 0.519 33 I N 0.725 121.372 120.570 0.128 0.000 2.353 33 I HA -0.026 4.144 4.170 0.000 0.000 0.248 33 I C 0.544 176.727 176.117 0.109 0.000 1.119 33 I CA 1.110 62.417 61.300 0.011 0.000 1.417 33 I CB -1.075 36.800 38.000 -0.207 0.000 1.078 33 I HN 0.911 nan 8.210 nan 0.000 0.421 34 E N 0.584 120.868 120.200 0.139 0.000 2.451 34 E HA 0.166 4.516 4.350 0.000 0.000 0.295 34 E C -0.869 175.721 176.600 -0.018 0.000 0.966 34 E CA -0.597 55.891 56.400 0.147 0.000 0.808 34 E CB 1.783 31.559 29.700 0.127 0.000 1.242 34 E HN 0.007 nan 8.360 nan 0.000 0.412 35 K N 5.111 125.478 120.400 -0.055 0.000 2.276 35 K HA 0.318 4.638 4.320 0.000 0.000 0.283 35 K C 0.538 177.124 176.600 -0.023 0.000 1.044 35 K CA -0.177 55.979 56.287 -0.218 0.000 0.944 35 K CB 0.459 32.821 32.500 -0.230 0.000 1.012 35 K HN 0.590 nan 8.250 nan 0.000 0.472 36 I N 0.366 120.927 120.570 -0.015 0.000 3.813 36 I HA 0.457 4.627 4.170 0.000 0.000 0.323 36 I C -0.021 176.118 176.117 0.037 0.000 1.536 36 I CA -0.576 60.751 61.300 0.046 0.000 1.083 36 I CB 0.991 39.038 38.000 0.080 0.000 1.265 36 I HN 0.677 nan 8.210 nan 0.000 0.507 37 G N 1.380 110.215 108.800 0.059 0.000 2.337 37 G HA2 0.235 4.195 3.960 0.000 0.000 0.310 37 G HA3 0.235 4.195 3.960 0.000 0.000 0.310 37 G C -1.529 173.473 174.900 0.169 0.000 1.534 37 G CA -0.568 44.574 45.100 0.071 0.000 0.982 37 G HN 0.410 nan 8.290 nan 0.000 0.672 38 Y N -0.954 119.389 120.300 0.072 0.000 2.675 38 Y HA 0.918 5.468 4.550 0.000 0.000 0.328 38 Y C -0.613 175.421 175.900 0.224 0.000 1.092 38 Y CA -2.028 56.156 58.100 0.141 0.000 1.190 38 Y CB 2.102 40.637 38.460 0.125 0.000 1.350 38 Y HN 1.325 nan 8.280 nan 0.000 0.525 39 Y N 1.248 121.674 120.300 0.210 0.000 2.246 39 Y HA 0.265 4.815 4.550 0.000 0.000 0.315 39 Y C -2.270 173.774 175.900 0.239 0.000 1.251 39 Y CA -2.081 56.075 58.100 0.094 0.000 1.212 39 Y CB 0.960 39.423 38.460 0.005 0.000 1.277 39 Y HN 0.840 nan 8.280 nan 0.000 0.398 40 D N 8.823 129.295 120.400 0.120 0.000 2.347 40 D HA 0.398 5.038 4.640 0.000 0.000 0.235 40 D C -2.086 174.157 176.300 -0.095 0.000 1.149 40 D CA -2.444 51.479 54.000 -0.128 0.000 0.850 40 D CB 1.706 42.514 40.800 0.012 0.000 1.061 40 D HN 0.353 nan 8.370 nan 0.000 0.487 41 P HA 0.012 nan 4.420 nan 0.000 0.252 41 P C 0.549 177.919 177.300 0.117 0.000 1.265 41 P CA 0.299 63.403 63.100 0.006 0.000 0.775 41 P CB 0.316 31.997 31.700 -0.032 0.000 1.128 42 R N -0.004 120.515 120.500 0.032 0.000 2.344 42 R HA 0.136 4.476 4.340 0.000 0.000 0.209 42 R C 0.657 176.896 176.300 -0.102 0.000 0.886 42 R CA -0.012 56.072 56.100 -0.028 0.000 1.040 42 R CB 0.135 30.409 30.300 -0.043 0.000 1.114 42 R HN -0.040 nan 8.270 nan 0.000 0.547 43 K N -0.704 119.659 120.400 -0.062 0.000 3.426 43 K HA -0.217 4.103 4.320 0.000 0.000 0.315 43 K C 1.148 177.662 176.600 -0.143 0.000 1.293 43 K CA 1.482 57.614 56.287 -0.257 0.000 0.955 43 K CB -2.378 29.550 32.500 -0.954 0.000 1.238 43 K HN 0.444 nan 8.250 nan 0.000 0.441 44 T N -2.681 111.840 114.554 -0.055 0.000 2.649 44 T HA -0.244 4.106 4.350 0.000 0.000 0.268 44 T C 1.226 175.935 174.700 0.015 0.000 1.036 44 T CA 1.857 63.944 62.100 -0.021 0.000 1.157 44 T CB -0.529 68.347 68.868 0.015 0.000 0.861 44 T HN 0.295 nan 8.240 nan 0.000 0.445 45 T N 3.719 118.318 114.554 0.074 0.000 2.913 45 T HA 0.319 4.669 4.350 0.000 0.000 0.297 45 T C -1.489 173.289 174.700 0.130 0.000 1.029 45 T CA -1.142 61.026 62.100 0.113 0.000 1.104 45 T CB 1.457 70.426 68.868 0.170 0.000 0.964 45 T HN 0.246 nan 8.240 nan 0.000 0.532 46 P HA 0.068 nan 4.420 nan 0.000 0.239 46 P C -0.327 177.121 177.300 0.247 0.000 1.184 46 P CA 0.680 63.867 63.100 0.144 0.000 0.760 46 P CB 0.195 31.956 31.700 0.102 0.000 0.884 47 D N -0.152 120.418 120.400 0.283 0.000 2.443 47 D HA 0.083 4.723 4.640 0.000 0.000 0.281 47 D C 0.974 177.485 176.300 0.351 0.000 1.210 47 D CA -0.533 53.641 54.000 0.290 0.000 0.875 47 D CB 0.126 41.047 40.800 0.202 0.000 1.125 47 D HN 0.076 nan 8.370 nan 0.000 0.503 48 W N 1.674 123.029 121.300 0.093 0.000 2.494 48 W HA 0.243 4.904 4.660 0.000 0.000 0.286 48 W C -0.246 176.360 176.519 0.146 0.000 1.218 48 W CA -0.014 57.416 57.345 0.143 0.000 1.313 48 W CB -0.632 28.923 29.460 0.158 0.000 1.105 48 W HN 0.165 nan 8.180 nan 0.000 0.561 49 L N 1.396 122.336 121.223 -0.473 0.000 2.303 49 L HA 0.717 5.058 4.340 0.000 0.000 0.266 49 L C -0.352 176.216 176.870 -0.503 0.000 1.011 49 L CA -0.926 53.589 54.840 -0.541 0.000 0.818 49 L CB 1.627 43.145 42.059 -0.901 0.000 1.326 49 L HN -0.088 nan 8.230 nan 0.000 0.435 50 K N 1.858 121.971 120.400 -0.477 0.000 2.801 50 K HA 0.487 4.807 4.320 0.000 0.000 0.287 50 K C -2.471 173.963 176.600 -0.277 0.000 1.084 50 K CA -0.441 55.613 56.287 -0.388 0.000 0.901 50 K CB 1.205 33.416 32.500 -0.482 0.000 1.405 50 K HN 0.425 nan 8.250 nan 0.000 0.378 51 V N 3.110 122.924 119.914 -0.168 0.000 2.719 51 V HA 0.115 4.235 4.120 0.000 0.000 0.289 51 V C -0.894 175.164 176.094 -0.062 0.000 1.167 51 V CA -1.033 61.205 62.300 -0.104 0.000 0.929 51 V CB 1.616 33.365 31.823 -0.123 0.000 1.050 51 V HN 0.799 nan 8.190 nan 0.000 0.448 52 D N 3.642 124.032 120.400 -0.018 0.000 2.402 52 D HA 0.042 4.683 4.640 0.000 0.000 0.268 52 D C 1.265 177.558 176.300 -0.012 0.000 1.294 52 D CA 0.393 54.392 54.000 -0.001 0.000 0.945 52 D CB 1.737 42.557 40.800 0.035 0.000 1.112 52 D HN 0.414 nan 8.370 nan 0.000 0.517 53 V N 3.334 123.227 119.914 -0.035 0.000 2.358 53 V HA -0.153 3.967 4.120 0.000 0.000 0.246 53 V C 2.262 178.335 176.094 -0.035 0.000 1.047 53 V CA 0.880 63.146 62.300 -0.057 0.000 1.035 53 V CB -0.500 31.282 31.823 -0.069 0.000 0.658 53 V HN 0.410 nan 8.190 nan 0.000 0.452 54 E N 0.759 120.948 120.200 -0.019 0.000 2.097 54 E HA -0.194 4.156 4.350 0.000 0.000 0.196 54 E C 2.476 179.085 176.600 0.014 0.000 1.000 54 E CA 1.445 57.838 56.400 -0.012 0.000 0.804 54 E CB -0.294 29.395 29.700 -0.018 0.000 0.740 54 E HN 0.561 nan 8.360 nan 0.000 0.454 55 R N 0.206 120.733 120.500 0.046 0.000 2.057 55 R HA 0.036 4.376 4.340 0.000 0.000 0.229 55 R C 2.333 178.751 176.300 0.196 0.000 1.136 55 R CA 1.083 57.258 56.100 0.124 0.000 0.952 55 R CB -0.953 29.465 30.300 0.195 0.000 0.848 55 R HN 0.131 nan 8.270 nan 0.000 0.430 56 A N 1.917 124.822 122.820 0.141 0.000 2.084 56 A HA -0.186 4.135 4.320 0.000 0.000 0.221 56 A C 2.165 179.767 177.584 0.029 0.000 1.161 56 A CA 1.277 53.372 52.037 0.097 0.000 0.653 56 A CB -0.359 18.631 19.000 -0.016 0.000 0.802 56 A HN 0.157 nan 8.150 nan 0.000 0.457 57 R N -2.082 118.421 120.500 0.005 0.000 2.073 57 R HA -0.099 4.241 4.340 0.000 0.000 0.229 57 R C 2.070 178.369 176.300 -0.002 0.000 1.120 57 R CA 1.612 57.698 56.100 -0.024 0.000 0.967 57 R CB -0.795 29.490 30.300 -0.025 0.000 0.862 57 R HN 0.778 nan 8.270 nan 0.000 0.436 58 Y N -0.112 120.112 120.300 -0.126 0.000 2.114 58 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 58 Y C 1.814 177.576 175.900 -0.231 0.000 1.119 58 Y CA 1.413 59.364 58.100 -0.249 0.000 1.108 58 Y CB -0.551 37.649 38.460 -0.432 0.000 0.995 58 Y HN -0.036 nan 8.280 nan 0.000 0.491 59 W N 0.636 121.927 121.300 -0.015 0.000 2.662 59 W HA -0.118 4.542 4.660 0.000 0.000 0.249 59 W C 1.682 178.126 176.519 -0.125 0.000 1.251 59 W CA 0.474 57.758 57.345 -0.102 0.000 1.277 59 W CB -0.090 29.402 29.460 0.053 0.000 1.140 59 W HN 0.200 nan 8.180 nan 0.000 0.645 60 L N -0.678 120.565 121.223 0.033 0.000 2.286 60 L HA -0.094 4.246 4.340 0.000 0.000 0.203 60 L C 2.740 179.568 176.870 -0.070 0.000 1.068 60 L CA 1.032 55.878 54.840 0.010 0.000 0.811 60 L CB -0.908 41.162 42.059 0.018 0.000 0.989 60 L HN -0.077 nan 8.230 nan 0.000 0.467 61 S N 0.437 116.043 115.700 -0.157 0.000 2.420 61 S HA -0.140 4.330 4.470 0.000 0.000 0.237 61 S C 1.279 175.767 174.600 -0.187 0.000 1.023 61 S CA 1.359 59.458 58.200 -0.167 0.000 0.991 61 S CB -0.646 62.437 63.200 -0.195 0.000 0.792 61 S HN 0.308 nan 8.310 nan 0.000 0.488 62 V N -2.347 117.412 119.914 -0.258 0.000 2.940 62 V HA 0.731 4.851 4.120 0.000 0.000 0.366 62 V C 0.696 176.752 176.094 -0.063 0.000 1.353 62 V CA -0.501 61.687 62.300 -0.186 0.000 1.232 62 V CB -0.880 30.763 31.823 -0.300 0.000 1.278 62 V HN 0.841 nan 8.190 nan 0.000 0.546 63 G N 0.210 108.992 108.800 -0.030 0.000 3.391 63 G HA2 0.367 4.327 3.960 0.000 0.000 0.675 63 G HA3 0.367 4.327 3.960 0.000 0.000 0.675 63 G C 0.018 174.948 174.900 0.050 0.000 0.899 63 G CA -0.118 44.990 45.100 0.014 0.000 0.755 63 G HN 2.159 nan 8.290 nan 0.000 0.475 64 A N 3.407 126.262 122.820 0.059 0.000 3.224 64 A HA 0.515 4.835 4.320 0.000 0.000 0.198 64 A C 0.602 178.221 177.584 0.058 0.000 1.080 64 A CA 0.348 52.428 52.037 0.071 0.000 1.184 64 A CB 0.088 19.160 19.000 0.119 0.000 1.277 64 A HN 1.434 nan 8.150 nan 0.000 0.680 65 Q N 1.266 121.093 119.800 0.046 0.000 3.836 65 Q HA -0.070 4.270 4.340 0.000 0.000 0.390 65 Q C -2.325 173.699 176.000 0.039 0.000 1.040 65 Q CA 0.417 56.244 55.803 0.041 0.000 1.322 65 Q CB -0.566 28.186 28.738 0.024 0.000 1.002 65 Q HN 0.546 nan 8.270 nan 0.000 0.457 66 P HA 0.103 nan 4.420 nan 0.000 0.286 66 P C -0.356 176.963 177.300 0.031 0.000 1.261 66 P CA -0.366 62.763 63.100 0.048 0.000 0.821 66 P CB 0.715 32.464 31.700 0.081 0.000 1.013 67 T N 1.209 115.773 114.554 0.016 0.000 2.848 67 T HA -0.069 4.281 4.350 0.000 0.000 0.340 67 T C 1.017 175.718 174.700 0.001 0.000 1.091 67 T CA 0.104 62.206 62.100 0.003 0.000 1.123 67 T CB -0.078 68.786 68.868 -0.006 0.000 1.042 67 T HN 0.401 nan 8.240 nan 0.000 0.544 68 D N 1.134 121.527 120.400 -0.011 0.000 2.075 68 D HA -0.091 4.549 4.640 0.000 0.000 0.196 68 D C 2.340 178.626 176.300 -0.024 0.000 0.985 68 D CA 1.872 55.861 54.000 -0.020 0.000 0.834 68 D CB -1.020 39.766 40.800 -0.023 0.000 0.987 68 D HN 0.775 nan 8.370 nan 0.000 0.452 69 T N -0.821 113.717 114.554 -0.028 0.000 3.118 69 T HA 0.018 4.368 4.350 0.000 0.000 0.269 69 T C 1.388 176.063 174.700 -0.041 0.000 1.166 69 T CA 1.341 63.419 62.100 -0.036 0.000 1.073 69 T CB -0.128 68.715 68.868 -0.041 0.000 0.884 69 T HN 0.125 nan 8.240 nan 0.000 0.550 70 A N 0.444 123.249 122.820 -0.024 0.000 2.035 70 A HA 0.356 4.676 4.320 0.000 0.000 0.208 70 A C 2.316 179.908 177.584 0.012 0.000 1.206 70 A CA 0.492 52.520 52.037 -0.015 0.000 0.773 70 A CB -0.429 18.571 19.000 0.001 0.000 0.878 70 A HN 0.474 nan 8.150 nan 0.000 0.469 71 R N 0.266 120.789 120.500 0.038 0.000 2.094 71 R HA -0.192 4.148 4.340 0.000 0.000 0.239 71 R C 2.392 178.751 176.300 0.099 0.000 1.137 71 R CA 1.838 58.003 56.100 0.108 0.000 0.943 71 R CB -0.359 29.954 30.300 0.021 0.000 0.850 71 R HN 0.533 nan 8.270 nan 0.000 0.433 72 R N 0.587 121.087 120.500 -0.001 0.000 2.179 72 R HA -0.231 4.109 4.340 0.000 0.000 0.238 72 R C 2.357 178.622 176.300 -0.059 0.000 1.119 72 R CA 2.512 58.591 56.100 -0.036 0.000 0.915 72 R CB -0.798 29.462 30.300 -0.067 0.000 0.870 72 R HN 0.316 nan 8.270 nan 0.000 0.432 73 L N 0.813 121.954 121.223 -0.136 0.000 2.137 73 L HA -0.258 4.082 4.340 0.000 0.000 0.213 73 L C 2.554 179.333 176.870 -0.151 0.000 1.085 73 L CA 1.172 55.867 54.840 -0.241 0.000 0.760 73 L CB -0.406 41.475 42.059 -0.295 0.000 0.893 73 L HN 0.389 nan 8.230 nan 0.000 0.434 74 L N -0.926 120.280 121.223 -0.028 0.000 2.095 74 L HA -0.150 4.190 4.340 0.000 0.000 0.204 74 L C 2.842 179.723 176.870 0.017 0.000 1.080 74 L CA 1.056 55.879 54.840 -0.028 0.000 0.759 74 L CB -0.460 41.602 42.059 0.005 0.000 0.914 74 L HN 0.284 nan 8.230 nan 0.000 0.439 75 R N 0.492 121.150 120.500 0.262 0.000 2.070 75 R HA -0.232 4.108 4.340 0.000 0.000 0.233 75 R C 2.106 178.450 176.300 0.073 0.000 1.137 75 R CA 1.666 57.963 56.100 0.329 0.000 0.945 75 R CB -0.224 30.230 30.300 0.257 0.000 0.845 75 R HN 0.311 nan 8.270 nan 0.000 0.430 76 Q N -0.556 119.235 119.800 -0.015 0.000 2.547 76 Q HA -0.040 4.300 4.340 0.000 0.000 0.217 76 Q C 0.555 176.474 176.000 -0.135 0.000 0.978 76 Q CA 0.736 56.490 55.803 -0.082 0.000 0.962 76 Q CB 0.261 28.919 28.738 -0.133 0.000 0.990 76 Q HN 0.466 nan 8.270 nan 0.000 0.538 77 A N -0.877 121.871 122.820 -0.120 0.000 2.358 77 A HA 0.434 4.754 4.320 0.000 0.000 0.223 77 A C 0.991 178.513 177.584 -0.102 0.000 1.218 77 A CA 0.455 52.406 52.037 -0.144 0.000 0.942 77 A CB 0.520 19.416 19.000 -0.175 0.000 1.005 77 A HN 0.437 nan 8.150 nan 0.000 0.514 78 G N -0.472 108.286 108.800 -0.070 0.000 2.520 78 G HA2 -0.094 3.866 3.960 0.000 0.000 0.264 78 G HA3 -0.094 3.866 3.960 0.000 0.000 0.264 78 G C 0.342 175.185 174.900 -0.095 0.000 1.140 78 G CA 0.126 45.196 45.100 -0.051 0.000 1.012 78 G HN 0.877 nan 8.290 nan 0.000 0.511 79 V N -1.524 118.286 119.914 -0.175 0.000 3.570 79 V HA 0.295 4.416 4.120 0.000 0.000 0.257 79 V C 2.085 177.966 176.094 -0.355 0.000 1.272 79 V CA 1.330 63.436 62.300 -0.322 0.000 1.079 79 V CB -0.392 31.116 31.823 -0.526 0.000 0.829 79 V HN 0.393 nan 8.190 nan 0.000 0.454 80 F N 0.267 120.202 119.950 -0.026 0.000 2.374 80 F HA 0.282 4.809 4.527 0.000 0.000 0.291 80 F C 1.554 177.343 175.800 -0.019 0.000 1.084 80 F CA 0.009 57.996 58.000 -0.022 0.000 1.413 80 F CB 0.090 39.075 39.000 -0.025 0.000 1.099 80 F HN -0.091 nan 8.300 nan 0.000 0.534 81 R N 2.095 122.681 120.500 0.143 0.000 2.678 81 R HA -0.110 4.230 4.340 0.000 0.000 0.264 81 R C 0.764 177.091 176.300 0.044 0.000 0.995 81 R CA 0.882 57.026 56.100 0.072 0.000 1.098 81 R CB 0.322 30.646 30.300 0.041 0.000 0.949 81 R HN 0.288 nan 8.270 nan 0.000 0.422 82 Q N 2.117 121.937 119.800 0.034 0.000 1.988 82 Q HA 0.050 4.390 4.340 0.000 0.000 0.199 82 Q C -0.077 175.930 176.000 0.013 0.000 0.767 82 Q CA -0.264 55.551 55.803 0.020 0.000 0.966 82 Q CB 0.503 29.256 28.738 0.025 0.000 1.219 82 Q HN 0.750 nan 8.270 nan 0.000 0.432 83 E N 1.095 121.303 120.200 0.013 0.000 3.466 83 E HA -0.304 4.047 4.350 0.000 0.000 0.425 83 E C 0.374 176.978 176.600 0.007 0.000 1.529 83 E CA 2.318 58.723 56.400 0.008 0.000 1.326 83 E CB -1.701 28.002 29.700 0.005 0.000 1.408 83 E HN 0.733 nan 8.360 nan 0.000 0.411 84 A N 0.000 122.823 122.820 0.005 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