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 2wdg_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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 V N 2.573 122.508 119.914 0.036 0.000 2.540 2 V HA 0.309 4.429 4.120 0.000 0.000 0.297 2 V C -0.048 176.057 176.094 0.018 0.000 1.024 2 V CA 0.805 63.119 62.300 0.022 0.000 1.105 2 V CB 0.048 31.904 31.823 0.055 0.000 0.938 2 V HN 0.874 nan 8.190 nan 0.000 0.482 3 K N 5.769 126.161 120.400 -0.013 0.000 2.246 3 K HA 0.706 5.026 4.320 0.000 0.000 0.239 3 K C -1.214 175.365 176.600 -0.035 0.000 1.089 3 K CA -0.997 55.288 56.287 -0.005 0.000 0.892 3 K CB 2.116 34.618 32.500 0.003 0.000 1.334 3 K HN 0.595 nan 8.250 nan 0.000 0.507 4 I N 2.371 122.937 120.570 -0.007 0.000 2.529 4 I HA 0.321 4.492 4.170 0.000 0.000 0.284 4 I C -0.447 175.672 176.117 0.004 0.000 1.088 4 I CA -0.596 60.696 61.300 -0.013 0.000 1.062 4 I CB 1.542 39.556 38.000 0.023 0.000 1.218 4 I HN 0.625 nan 8.210 nan 0.000 0.442 5 R N 4.606 125.105 120.500 -0.001 0.000 2.870 5 R HA 0.700 5.040 4.340 0.000 0.000 0.262 5 R C -2.003 174.322 176.300 0.042 0.000 1.112 5 R CA -0.960 55.151 56.100 0.018 0.000 0.976 5 R CB 1.329 31.641 30.300 0.020 0.000 1.261 5 R HN 0.220 nan 8.270 nan 0.000 0.453 6 L N 1.246 122.517 121.223 0.080 0.000 2.264 6 L HA 0.561 4.901 4.340 0.000 0.000 0.289 6 L C -0.298 176.711 176.870 0.231 0.000 1.044 6 L CA -0.221 54.735 54.840 0.193 0.000 0.807 6 L CB 1.412 43.581 42.059 0.184 0.000 1.192 6 L HN 0.808 nan 8.230 nan 0.000 0.425 7 A N 4.595 127.523 122.820 0.181 0.000 2.258 7 A HA 0.603 4.923 4.320 0.000 0.000 0.316 7 A C 0.215 177.730 177.584 -0.115 0.000 1.279 7 A CA -0.684 51.354 52.037 0.002 0.000 0.876 7 A CB 0.389 19.344 19.000 -0.076 0.000 1.170 7 A HN 0.699 nan 8.150 nan 0.000 0.520 8 R N 1.276 121.593 120.500 -0.305 0.000 2.738 8 R HA 0.501 4.841 4.340 0.000 0.000 0.268 8 R C -1.107 174.775 176.300 -0.697 0.000 1.062 8 R CA 0.710 56.473 56.100 -0.561 0.000 1.158 8 R CB 0.271 30.267 30.300 -0.506 0.000 1.046 8 R HN 0.636 nan 8.270 nan 0.000 0.493 9 F N -0.811 118.998 119.950 -0.235 0.000 3.215 9 F HA 0.445 4.972 4.527 0.000 0.000 0.326 9 F C 0.791 176.506 175.800 -0.141 0.000 1.189 9 F CA 0.389 58.312 58.000 -0.128 0.000 0.905 9 F CB 0.580 39.542 39.000 -0.063 0.000 1.485 9 F HN 0.784 nan 8.300 nan 0.000 0.508 10 G N 0.658 109.529 108.800 0.119 0.000 2.525 10 G HA2 -0.028 3.932 3.960 0.000 0.000 0.248 10 G HA3 -0.028 3.932 3.960 0.000 0.000 0.248 10 G C -0.569 174.282 174.900 -0.082 0.000 1.238 10 G CA -0.216 44.826 45.100 -0.096 0.000 0.926 10 G HN 0.849 nan 8.290 nan 0.000 0.574 11 S N -0.478 115.160 115.700 -0.103 0.000 2.798 11 S HA 0.623 5.093 4.470 0.000 0.000 0.312 11 S C 0.138 174.694 174.600 -0.073 0.000 1.122 11 S CA -0.333 57.824 58.200 -0.072 0.000 0.949 11 S CB 1.635 64.799 63.200 -0.059 0.000 1.235 11 S HN 0.791 nan 8.310 nan 0.000 0.552 12 K N 1.298 121.646 120.400 -0.087 0.000 2.378 12 K HA 0.041 4.361 4.320 0.000 0.000 0.288 12 K C -0.716 175.809 176.600 -0.126 0.000 1.057 12 K CA 0.277 56.448 56.287 -0.194 0.000 0.971 12 K CB -0.213 32.164 32.500 -0.205 0.000 0.975 12 K HN 0.727 nan 8.250 nan 0.000 0.475 13 H N 1.198 120.269 119.070 0.001 0.000 2.976 13 H HA -0.156 4.400 4.556 0.000 0.000 0.273 13 H C -0.739 174.606 175.328 0.028 0.000 1.259 13 H CA 0.933 56.989 56.048 0.014 0.000 1.122 13 H CB -1.489 28.277 29.762 0.008 0.000 1.298 13 H HN 0.749 nan 8.280 nan 0.000 0.379 14 N N -0.262 118.504 118.700 0.111 0.000 2.545 14 N HA 0.171 4.911 4.740 0.000 0.000 0.283 14 N C -2.925 172.730 175.510 0.242 0.000 1.596 14 N CA -1.103 52.035 53.050 0.147 0.000 0.862 14 N CB 0.650 39.158 38.487 0.035 0.000 1.422 14 N HN -0.050 nan 8.380 nan 0.000 0.489 15 P HA -0.056 nan 4.420 nan 0.000 0.251 15 P C -1.023 176.368 177.300 0.153 0.000 1.154 15 P CA 0.861 63.992 63.100 0.052 0.000 0.805 15 P CB -0.086 31.686 31.700 0.119 0.000 0.759 16 H N 2.718 121.703 119.070 -0.142 0.000 2.786 16 H HA 0.326 4.882 4.556 0.000 0.000 0.284 16 H C 0.028 175.366 175.328 0.016 0.000 1.104 16 H CA -0.415 55.629 56.048 -0.007 0.000 1.339 16 H CB -0.125 29.648 29.762 0.017 0.000 1.427 16 H HN 0.309 nan 8.280 nan 0.000 0.497 17 Y N 1.231 121.634 120.300 0.171 0.000 2.240 17 Y HA 0.331 4.881 4.550 0.000 0.000 0.341 17 Y C 0.975 177.072 175.900 0.328 0.000 1.326 17 Y CA -0.297 57.950 58.100 0.246 0.000 1.569 17 Y CB 0.781 39.380 38.460 0.233 0.000 1.426 17 Y HN 0.364 nan 8.280 nan 0.000 0.587 18 R N 1.518 122.303 120.500 0.475 0.000 2.631 18 R HA 0.301 4.642 4.340 0.000 0.000 0.289 18 R C -1.789 174.629 176.300 0.197 0.000 1.303 18 R CA -0.587 55.715 56.100 0.337 0.000 0.989 18 R CB 0.337 30.834 30.300 0.329 0.000 1.208 18 R HN 0.527 nan 8.270 nan 0.000 0.461 19 I N 4.345 125.015 120.570 0.167 0.000 2.821 19 I HA -0.001 4.169 4.170 0.000 0.000 0.294 19 I C 0.337 176.443 176.117 -0.019 0.000 1.210 19 I CA 0.658 62.002 61.300 0.073 0.000 1.430 19 I CB 0.571 38.596 38.000 0.042 0.000 1.356 19 I HN 0.344 nan 8.210 nan 0.000 0.563 20 V N 7.761 127.643 119.914 -0.054 0.000 3.048 20 V HA 0.467 4.587 4.120 0.000 0.000 0.303 20 V C -1.083 174.945 176.094 -0.110 0.000 1.214 20 V CA -0.771 61.450 62.300 -0.131 0.000 0.984 20 V CB 2.600 34.220 31.823 -0.339 0.000 1.054 20 V HN 0.471 nan 8.190 nan 0.000 0.430 21 V N 5.879 125.690 119.914 -0.172 0.000 2.509 21 V HA 0.903 5.023 4.120 0.000 0.000 0.284 21 V C 0.054 176.010 176.094 -0.230 0.000 1.047 21 V CA 1.320 63.430 62.300 -0.317 0.000 0.952 21 V CB 1.437 32.763 31.823 -0.828 0.000 0.988 21 V HN 1.375 nan 8.190 nan 0.000 0.469 22 T N 3.693 118.137 114.554 -0.184 0.000 2.677 22 T HA 0.216 4.566 4.350 0.000 0.000 0.305 22 T C -1.834 172.827 174.700 -0.065 0.000 1.569 22 T CA -0.539 61.507 62.100 -0.090 0.000 0.984 22 T CB 1.519 70.390 68.868 0.006 0.000 1.629 22 T HN 0.874 nan 8.240 nan 0.000 0.494 23 D N 1.017 121.401 120.400 -0.027 0.000 2.277 23 D HA 0.480 5.120 4.640 0.000 0.000 0.249 23 D C 1.404 177.705 176.300 0.001 0.000 1.134 23 D CA 0.309 54.304 54.000 -0.008 0.000 0.863 23 D CB 1.709 42.511 40.800 0.003 0.000 1.143 23 D HN 0.727 nan 8.370 nan 0.000 0.458 24 A N 5.514 128.337 122.820 0.005 0.000 1.971 24 A HA -0.255 4.065 4.320 0.000 0.000 0.222 24 A C 1.981 179.570 177.584 0.009 0.000 1.182 24 A CA 1.399 53.441 52.037 0.008 0.000 0.649 24 A CB -0.308 18.699 19.000 0.011 0.000 0.818 24 A HN 0.746 nan 8.150 nan 0.000 0.458 25 R N -0.560 119.946 120.500 0.010 0.000 2.280 25 R HA 0.021 4.361 4.340 0.000 0.000 0.207 25 R C 0.534 176.840 176.300 0.010 0.000 1.043 25 R CA 0.186 56.292 56.100 0.010 0.000 1.006 25 R CB -0.114 30.192 30.300 0.010 0.000 0.885 25 R HN 0.513 nan 8.270 nan 0.000 0.467 26 R N 2.174 122.680 120.500 0.012 0.000 2.726 26 R HA 0.078 4.418 4.340 0.000 0.000 0.272 26 R C 0.325 176.632 176.300 0.012 0.000 1.097 26 R CA -0.210 55.898 56.100 0.014 0.000 1.198 26 R CB 0.336 30.650 30.300 0.023 0.000 1.114 26 R HN 0.071 nan 8.270 nan 0.000 0.550 27 K N 1.049 121.455 120.400 0.011 0.000 2.168 27 K HA 0.082 4.402 4.320 0.000 0.000 0.258 27 K C 0.830 177.431 176.600 0.001 0.000 1.010 27 K CA -0.469 55.820 56.287 0.003 0.000 0.929 27 K CB 1.121 33.619 32.500 -0.003 0.000 0.998 27 K HN 0.538 nan 8.250 nan 0.000 0.479 28 R N 0.945 121.438 120.500 -0.012 0.000 2.154 28 R HA -0.205 4.135 4.340 0.000 0.000 0.236 28 R C 0.170 176.442 176.300 -0.047 0.000 1.121 28 R CA 2.496 58.581 56.100 -0.024 0.000 0.915 28 R CB -0.293 29.985 30.300 -0.037 0.000 0.856 28 R HN 0.738 nan 8.270 nan 0.000 0.431 29 D N 0.383 120.731 120.400 -0.087 0.000 3.038 29 D HA 0.185 4.825 4.640 0.000 0.000 0.243 29 D C 0.059 176.353 176.300 -0.010 0.000 1.245 29 D CA 0.448 54.370 54.000 -0.130 0.000 0.871 29 D CB 0.421 41.077 40.800 -0.239 0.000 1.089 29 D HN 0.458 nan 8.370 nan 0.000 0.464 30 G N -0.198 108.631 108.800 0.049 0.000 2.671 30 G HA2 0.236 4.196 3.960 0.000 0.000 0.275 30 G HA3 0.236 4.196 3.960 0.000 0.000 0.275 30 G C -0.211 174.774 174.900 0.141 0.000 1.368 30 G CA -0.785 44.358 45.100 0.072 0.000 1.044 30 G HN 0.092 nan 8.290 nan 0.000 0.543 31 K N -0.160 120.276 120.400 0.060 0.000 2.412 31 K HA 0.219 4.539 4.320 0.000 0.000 0.281 31 K C -0.962 175.651 176.600 0.021 0.000 1.027 31 K CA -0.155 56.116 56.287 -0.027 0.000 0.989 31 K CB 0.198 32.657 32.500 -0.068 0.000 0.935 31 K HN 0.494 nan 8.250 nan 0.000 0.475 32 Y N 2.476 122.784 120.300 0.013 0.000 2.509 32 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 32 Y C 0.945 176.818 175.900 -0.044 0.000 1.038 32 Y CA -1.406 56.682 58.100 -0.020 0.000 1.089 32 Y CB 0.462 38.920 38.460 -0.003 0.000 1.241 32 Y HN 0.309 nan 8.280 nan 0.000 0.468 33 I N 0.403 120.989 120.570 0.027 0.000 2.208 33 I HA -0.123 4.047 4.170 0.000 0.000 0.245 33 I C 0.618 176.737 176.117 0.002 0.000 1.097 33 I CA 1.565 62.824 61.300 -0.068 0.000 1.363 33 I CB -0.917 36.922 38.000 -0.268 0.000 1.051 33 I HN 0.928 nan 8.210 nan 0.000 0.413 34 E N 0.400 120.676 120.200 0.127 0.000 2.431 34 E HA 0.171 4.521 4.350 0.000 0.000 0.287 34 E C -1.048 175.723 176.600 0.285 0.000 1.032 34 E CA -0.639 55.897 56.400 0.227 0.000 0.839 34 E CB 1.865 31.668 29.700 0.171 0.000 1.218 34 E HN 0.058 nan 8.360 nan 0.000 0.424 35 K N 4.622 125.221 120.400 0.332 0.000 2.172 35 K HA 0.360 4.680 4.320 0.000 0.000 0.276 35 K C 0.746 177.412 176.600 0.110 0.000 1.013 35 K CA -0.208 56.157 56.287 0.130 0.000 0.913 35 K CB 0.598 33.200 32.500 0.169 0.000 1.055 35 K HN 0.582 nan 8.250 nan 0.000 0.461 36 I N -0.347 120.258 120.570 0.058 0.000 4.403 36 I HA 0.439 4.609 4.170 0.000 0.000 0.331 36 I C 0.498 176.623 176.117 0.013 0.000 1.327 36 I CA -0.560 60.780 61.300 0.067 0.000 1.175 36 I CB 1.110 39.163 38.000 0.089 0.000 1.165 36 I HN 0.661 nan 8.210 nan 0.000 0.413 37 G N 1.020 109.823 108.800 0.005 0.000 2.342 37 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 37 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 37 G C -2.030 172.887 174.900 0.030 0.000 1.313 37 G CA -0.343 44.704 45.100 -0.090 0.000 0.830 37 G HN 0.273 nan 8.290 nan 0.000 0.506 38 Y N -2.030 118.323 120.300 0.087 0.000 2.644 38 Y HA 0.879 5.429 4.550 0.000 0.000 0.338 38 Y C -1.323 174.722 175.900 0.242 0.000 1.119 38 Y CA -2.396 55.792 58.100 0.147 0.000 1.060 38 Y CB 1.988 40.509 38.460 0.102 0.000 1.294 38 Y HN 1.144 nan 8.280 nan 0.000 0.472 39 Y N 1.157 121.693 120.300 0.394 0.000 2.299 39 Y HA 0.375 4.925 4.550 0.000 0.000 0.318 39 Y C -2.104 173.997 175.900 0.335 0.000 1.205 39 Y CA -1.723 56.569 58.100 0.320 0.000 1.106 39 Y CB 1.510 40.087 38.460 0.195 0.000 1.246 39 Y HN 0.832 nan 8.280 nan 0.000 0.415 40 D N 9.060 129.391 120.400 -0.116 0.000 2.428 40 D HA 0.335 4.975 4.640 0.000 0.000 0.221 40 D C -1.868 174.050 176.300 -0.636 0.000 1.123 40 D CA -2.554 51.199 54.000 -0.411 0.000 0.869 40 D CB 1.599 42.261 40.800 -0.229 0.000 1.032 40 D HN 0.411 nan 8.370 nan 0.000 0.506 41 P HA -0.097 nan 4.420 nan 0.000 0.234 41 P C 0.366 177.524 177.300 -0.236 0.000 1.162 41 P CA 0.516 63.285 63.100 -0.552 0.000 0.759 41 P CB 0.279 31.830 31.700 -0.248 0.000 0.813 42 R N -0.210 120.132 120.500 -0.263 0.000 2.577 42 R HA 0.140 4.480 4.340 0.000 0.000 0.344 42 R C -0.087 176.049 176.300 -0.273 0.000 1.037 42 R CA -0.578 55.399 56.100 -0.205 0.000 1.102 42 R CB 0.075 30.307 30.300 -0.112 0.000 1.313 42 R HN -0.072 nan 8.270 nan 0.000 0.561 43 K N 1.427 121.577 120.400 -0.417 0.000 4.753 43 K HA -0.179 4.141 4.320 0.000 0.000 0.281 43 K C 0.331 176.797 176.600 -0.222 0.000 0.743 43 K CA 1.204 57.163 56.287 -0.545 0.000 0.788 43 K CB -1.454 30.331 32.500 -1.191 0.000 1.953 43 K HN 0.355 nan 8.250 nan 0.000 0.400 44 T N -1.857 112.652 114.554 -0.074 0.000 3.269 44 T HA 0.343 4.693 4.350 0.000 0.000 0.269 44 T C 0.118 174.851 174.700 0.056 0.000 0.993 44 T CA 0.048 62.142 62.100 -0.011 0.000 0.909 44 T CB 0.452 69.329 68.868 0.014 0.000 1.115 44 T HN 0.573 nan 8.240 nan 0.000 0.543 45 T N 0.418 115.037 114.554 0.108 0.000 2.886 45 T HA 0.333 4.684 4.350 0.000 0.000 0.341 45 T C -2.479 172.402 174.700 0.302 0.000 1.839 45 T CA -0.739 61.460 62.100 0.164 0.000 1.052 45 T CB 1.448 70.404 68.868 0.148 0.000 1.715 45 T HN -0.170 nan 8.240 nan 0.000 0.504 46 P HA 0.056 nan 4.420 nan 0.000 0.217 46 P C 0.056 177.490 177.300 0.223 0.000 1.150 46 P CA 1.138 64.394 63.100 0.261 0.000 0.832 46 P CB 0.039 31.826 31.700 0.144 0.000 0.787 47 D N 0.514 121.022 120.400 0.181 0.000 2.767 47 D HA 0.038 4.678 4.640 0.000 0.000 0.241 47 D C 0.718 177.169 176.300 0.251 0.000 1.187 47 D CA -0.244 53.832 54.000 0.126 0.000 0.999 47 D CB -0.518 40.382 40.800 0.166 0.000 1.042 47 D HN 0.501 nan 8.370 nan 0.000 0.510 48 W N 1.139 122.548 121.300 0.181 0.000 3.325 48 W HA 0.385 5.045 4.660 0.000 0.000 0.370 48 W C -0.577 176.104 176.519 0.270 0.000 1.169 48 W CA -0.614 56.844 57.345 0.187 0.000 1.874 48 W CB 0.090 29.605 29.460 0.092 0.000 1.076 48 W HN -0.034 nan 8.180 nan 0.000 0.684 49 L N 1.900 123.023 121.223 -0.167 0.000 2.969 49 L HA 0.392 4.732 4.340 0.000 0.000 0.250 49 L C -1.426 175.185 176.870 -0.431 0.000 0.953 49 L CA -0.555 54.121 54.840 -0.274 0.000 1.066 49 L CB 0.991 42.732 42.059 -0.531 0.000 1.497 49 L HN -0.126 nan 8.230 nan 0.000 0.512 50 K N 3.583 123.589 120.400 -0.658 0.000 2.318 50 K HA 0.903 5.223 4.320 0.000 0.000 0.249 50 K C -1.851 174.482 176.600 -0.445 0.000 0.942 50 K CA -0.591 55.342 56.287 -0.591 0.000 0.808 50 K CB 2.437 34.453 32.500 -0.807 0.000 1.189 50 K HN 0.383 nan 8.250 nan 0.000 0.428 51 V N 2.993 122.754 119.914 -0.256 0.000 2.610 51 V HA 0.090 4.210 4.120 0.000 0.000 0.298 51 V C -0.876 175.164 176.094 -0.090 0.000 1.067 51 V CA -1.139 61.070 62.300 -0.151 0.000 0.894 51 V CB 1.701 33.459 31.823 -0.108 0.000 1.015 51 V HN 0.757 nan 8.190 nan 0.000 0.432 52 D N 3.934 124.306 120.400 -0.048 0.000 2.455 52 D HA 0.112 4.752 4.640 0.000 0.000 0.234 52 D C 1.289 177.590 176.300 0.002 0.000 1.224 52 D CA 0.058 54.050 54.000 -0.013 0.000 0.999 52 D CB 1.328 42.141 40.800 0.021 0.000 1.072 52 D HN 0.402 nan 8.370 nan 0.000 0.514 53 V N 2.405 122.308 119.914 -0.018 0.000 2.332 53 V HA -0.219 3.902 4.120 0.000 0.000 0.248 53 V C 2.118 178.208 176.094 -0.007 0.000 1.055 53 V CA 1.154 63.441 62.300 -0.021 0.000 1.038 53 V CB -0.559 31.243 31.823 -0.035 0.000 0.651 53 V HN 0.369 nan 8.190 nan 0.000 0.450 54 E N 0.555 120.753 120.200 -0.004 0.000 2.187 54 E HA -0.227 4.123 4.350 0.000 0.000 0.199 54 E C 2.389 179.001 176.600 0.020 0.000 1.004 54 E CA 1.609 58.008 56.400 -0.000 0.000 0.813 54 E CB -0.245 29.451 29.700 -0.006 0.000 0.736 54 E HN 0.587 nan 8.360 nan 0.000 0.468 55 R N -0.115 120.414 120.500 0.049 0.000 2.074 55 R HA 0.176 4.516 4.340 0.000 0.000 0.218 55 R C 2.307 178.719 176.300 0.187 0.000 1.137 55 R CA 0.991 57.156 56.100 0.107 0.000 0.998 55 R CB -1.281 29.122 30.300 0.171 0.000 0.895 55 R HN 0.130 nan 8.270 nan 0.000 0.442 56 A N 2.416 125.330 122.820 0.157 0.000 2.009 56 A HA -0.229 4.091 4.320 0.000 0.000 0.222 56 A C 2.121 179.740 177.584 0.058 0.000 1.175 56 A CA 1.572 53.689 52.037 0.133 0.000 0.651 56 A CB -0.344 18.674 19.000 0.030 0.000 0.815 56 A HN 0.136 nan 8.150 nan 0.000 0.459 57 R N -1.948 118.556 120.500 0.007 0.000 2.062 57 R HA -0.120 4.220 4.340 0.000 0.000 0.231 57 R C 2.074 178.345 176.300 -0.047 0.000 1.136 57 R CA 1.549 57.616 56.100 -0.055 0.000 0.948 57 R CB -1.243 29.025 30.300 -0.053 0.000 0.845 57 R HN 0.706 nan 8.270 nan 0.000 0.430 58 Y N 0.673 120.889 120.300 -0.139 0.000 1.979 58 Y HA -0.324 4.226 4.550 0.000 0.000 0.262 58 Y C 2.168 177.915 175.900 -0.254 0.000 1.142 58 Y CA 1.930 59.874 58.100 -0.260 0.000 1.096 58 Y CB -0.862 37.341 38.460 -0.429 0.000 0.958 58 Y HN 0.027 nan 8.280 nan 0.000 0.484 59 W N 0.302 121.696 121.300 0.158 0.000 2.336 59 W HA -0.254 4.406 4.660 0.000 0.000 0.277 59 W C 2.171 178.645 176.519 -0.076 0.000 1.211 59 W CA 1.199 58.579 57.345 0.058 0.000 1.187 59 W CB -0.408 29.131 29.460 0.133 0.000 1.132 59 W HN 0.196 nan 8.180 nan 0.000 0.562 60 L N -0.346 120.912 121.223 0.058 0.000 2.202 60 L HA -0.107 4.233 4.340 0.000 0.000 0.205 60 L C 2.671 179.483 176.870 -0.096 0.000 1.083 60 L CA 1.190 56.026 54.840 -0.008 0.000 0.790 60 L CB -1.011 41.012 42.059 -0.059 0.000 0.942 60 L HN -0.057 nan 8.230 nan 0.000 0.452 61 S N 0.169 115.749 115.700 -0.200 0.000 2.465 61 S HA -0.113 4.358 4.470 0.000 0.000 0.241 61 S C 1.286 175.734 174.600 -0.253 0.000 1.000 61 S CA 1.046 59.100 58.200 -0.242 0.000 0.964 61 S CB -0.609 62.392 63.200 -0.331 0.000 0.763 61 S HN 0.334 nan 8.310 nan 0.000 0.512 62 V N -2.537 117.218 119.914 -0.265 0.000 2.940 62 V HA 0.727 4.848 4.120 0.000 0.000 0.366 62 V C 0.647 176.721 176.094 -0.033 0.000 1.353 62 V CA -0.458 61.736 62.300 -0.178 0.000 1.232 62 V CB -0.812 30.854 31.823 -0.262 0.000 1.278 62 V HN 0.721 nan 8.190 nan 0.000 0.546 63 G N 0.639 109.428 108.800 -0.019 0.000 2.675 63 G HA2 0.266 4.226 3.960 0.000 0.000 0.196 63 G HA3 0.266 4.226 3.960 0.000 0.000 0.196 63 G C 0.093 175.038 174.900 0.075 0.000 0.679 63 G CA 0.173 45.289 45.100 0.026 0.000 0.886 63 G HN 2.204 nan 8.290 nan 0.000 0.320 64 A N 3.780 126.652 122.820 0.087 0.000 3.453 64 A HA 0.593 4.913 4.320 0.000 0.000 0.262 64 A C 0.483 178.114 177.584 0.079 0.000 1.026 64 A CA -0.270 51.830 52.037 0.106 0.000 0.938 64 A CB 0.470 19.580 19.000 0.184 0.000 1.246 64 A HN 0.866 nan 8.150 nan 0.000 0.546 65 Q N 1.635 121.473 119.800 0.063 0.000 2.618 65 Q HA 0.034 4.374 4.340 0.000 0.000 0.344 65 Q C -2.396 173.638 176.000 0.057 0.000 1.073 65 Q CA 0.044 55.884 55.803 0.060 0.000 1.105 65 Q CB -0.178 28.587 28.738 0.045 0.000 1.028 65 Q HN 0.539 nan 8.270 nan 0.000 0.397 66 P HA 0.222 nan 4.420 nan 0.000 0.289 66 P C -0.615 176.711 177.300 0.043 0.000 1.293 66 P CA -0.539 62.598 63.100 0.062 0.000 0.897 66 P CB 1.056 32.815 31.700 0.099 0.000 1.166 67 T N 0.406 114.975 114.554 0.025 0.000 2.716 67 T HA -0.015 4.335 4.350 0.000 0.000 0.335 67 T C 1.147 175.846 174.700 -0.002 0.000 1.081 67 T CA -0.006 62.099 62.100 0.009 0.000 1.073 67 T CB -0.001 68.866 68.868 -0.001 0.000 0.993 67 T HN 0.400 nan 8.240 nan 0.000 0.547 68 D N 0.702 121.092 120.400 -0.016 0.000 2.077 68 D HA -0.087 4.553 4.640 0.000 0.000 0.196 68 D C 2.269 178.537 176.300 -0.054 0.000 0.986 68 D CA 1.593 55.572 54.000 -0.035 0.000 0.829 68 D CB -0.770 40.010 40.800 -0.034 0.000 0.983 68 D HN 0.692 nan 8.370 nan 0.000 0.453 69 T N -0.195 114.326 114.554 -0.056 0.000 3.139 69 T HA 0.039 4.390 4.350 0.000 0.000 0.267 69 T C 1.465 176.103 174.700 -0.105 0.000 1.164 69 T CA 1.136 63.185 62.100 -0.085 0.000 1.075 69 T CB -0.072 68.746 68.868 -0.084 0.000 0.904 69 T HN 0.125 nan 8.240 nan 0.000 0.540 70 A N 2.405 125.188 122.820 -0.062 0.000 1.862 70 A HA 0.142 4.463 4.320 0.000 0.000 0.211 70 A C 2.370 179.941 177.584 -0.022 0.000 1.220 70 A CA 0.827 52.838 52.037 -0.044 0.000 0.616 70 A CB -0.457 18.541 19.000 -0.002 0.000 0.878 70 A HN 0.665 nan 8.150 nan 0.000 0.453 71 R N -0.114 120.398 120.500 0.019 0.000 2.159 71 R HA -0.116 4.224 4.340 0.000 0.000 0.237 71 R C 2.118 178.397 176.300 -0.035 0.000 1.131 71 R CA 1.453 57.604 56.100 0.085 0.000 0.982 71 R CB -0.573 29.759 30.300 0.053 0.000 0.868 71 R HN 0.456 nan 8.270 nan 0.000 0.453 72 R N 1.287 121.725 120.500 -0.103 0.000 2.103 72 R HA -0.089 4.251 4.340 0.000 0.000 0.242 72 R C 2.220 178.453 176.300 -0.112 0.000 1.142 72 R CA 1.816 57.838 56.100 -0.130 0.000 0.960 72 R CB -0.256 29.966 30.300 -0.130 0.000 0.858 72 R HN 0.343 nan 8.270 nan 0.000 0.439 73 L N 0.419 121.561 121.223 -0.134 0.000 2.395 73 L HA -0.094 4.246 4.340 0.000 0.000 0.218 73 L C 2.090 178.922 176.870 -0.063 0.000 1.130 73 L CA 0.443 55.187 54.840 -0.160 0.000 0.826 73 L CB -0.161 41.734 42.059 -0.273 0.000 0.941 73 L HN 0.238 nan 8.230 nan 0.000 0.451 74 L N -0.582 120.665 121.223 0.042 0.000 2.168 74 L HA -0.047 4.294 4.340 0.000 0.000 0.203 74 L C 2.809 179.832 176.870 0.255 0.000 1.078 74 L CA 0.817 55.757 54.840 0.166 0.000 0.780 74 L CB -0.351 41.912 42.059 0.341 0.000 0.939 74 L HN 0.151 nan 8.230 nan 0.000 0.451 75 R N 0.395 121.024 120.500 0.215 0.000 2.073 75 R HA -0.224 4.116 4.340 0.000 0.000 0.234 75 R C 2.197 178.529 176.300 0.053 0.000 1.134 75 R CA 1.739 57.913 56.100 0.124 0.000 0.952 75 R CB -0.256 29.916 30.300 -0.214 0.000 0.850 75 R HN 0.334 nan 8.270 nan 0.000 0.433 76 Q N -0.331 119.464 119.800 -0.009 0.000 2.561 76 Q HA -0.060 4.280 4.340 0.000 0.000 0.217 76 Q C 0.302 176.278 176.000 -0.040 0.000 0.980 76 Q CA 1.039 56.826 55.803 -0.025 0.000 0.927 76 Q CB 0.188 28.903 28.738 -0.038 0.000 0.980 76 Q HN 0.459 nan 8.270 nan 0.000 0.525 77 A N -0.410 122.400 122.820 -0.017 0.000 2.589 77 A HA 0.439 4.759 4.320 0.000 0.000 0.283 77 A C 0.843 178.426 177.584 -0.002 0.000 1.187 77 A CA 0.176 52.187 52.037 -0.044 0.000 0.957 77 A CB 0.098 19.060 19.000 -0.064 0.000 1.175 77 A HN 0.399 nan 8.150 nan 0.000 0.532 78 G N -0.344 108.478 108.800 0.036 0.000 2.369 78 G HA2 -0.174 3.786 3.960 0.000 0.000 0.286 78 G HA3 -0.174 3.786 3.960 0.000 0.000 0.286 78 G C 0.542 175.473 174.900 0.051 0.000 0.938 78 G CA 0.559 45.692 45.100 0.055 0.000 1.271 78 G HN 0.797 nan 8.290 nan 0.000 0.488 79 V N -0.401 119.576 119.914 0.105 0.000 3.379 79 V HA 0.205 4.326 4.120 0.000 0.000 0.249 79 V C 1.793 177.796 176.094 -0.152 0.000 1.184 79 V CA 1.051 63.319 62.300 -0.053 0.000 1.106 79 V CB -0.200 31.539 31.823 -0.140 0.000 0.826 79 V HN 0.432 nan 8.190 nan 0.000 0.465 80 F N 0.698 120.637 119.950 -0.017 0.000 2.692 80 F HA 0.364 4.891 4.527 0.000 0.000 0.303 80 F C 1.275 177.067 175.800 -0.014 0.000 1.114 80 F CA -0.408 57.583 58.000 -0.014 0.000 1.361 80 F CB -0.397 38.594 39.000 -0.015 0.000 1.063 80 F HN -0.016 nan 8.300 nan 0.000 0.550 81 R N 1.228 121.797 120.500 0.115 0.000 2.649 81 R HA 0.160 4.501 4.340 0.000 0.000 0.270 81 R C 1.243 177.561 176.300 0.030 0.000 1.105 81 R CA 0.418 56.556 56.100 0.063 0.000 1.193 81 R CB 0.470 30.794 30.300 0.039 0.000 1.120 81 R HN 0.238 nan 8.270 nan 0.000 0.561 82 Q N -0.068 119.744 119.800 0.020 0.000 1.897 82 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 82 Q C 0.044 176.046 176.000 0.004 0.000 0.677 82 Q CA 0.140 55.947 55.803 0.007 0.000 0.808 82 Q CB 0.302 29.046 28.738 0.011 0.000 1.229 82 Q HN 0.739 nan 8.270 nan 0.000 0.421 83 E N 0.956 121.160 120.200 0.008 0.000 4.277 83 E HA -0.267 4.083 4.350 0.000 0.000 0.189 83 E C 0.492 177.094 176.600 0.003 0.000 1.264 83 E CA 2.486 58.889 56.400 0.004 0.000 2.321 83 E CB -1.712 27.988 29.700 0.001 0.000 1.841 83 E HN 0.820 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.820 122.820 0.001 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