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 2wdk_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 1.202 121.120 119.914 0.006 0.000 2.904 2 V HA 0.698 4.818 4.120 0.000 0.000 0.305 2 V C -0.237 175.838 176.094 -0.031 0.000 1.067 2 V CA -0.090 62.194 62.300 -0.027 0.000 1.044 2 V CB 1.481 33.281 31.823 -0.039 0.000 1.050 2 V HN 0.859 nan 8.190 nan 0.000 0.475 3 K N 3.989 124.348 120.400 -0.069 0.000 2.318 3 K HA 0.648 4.968 4.320 0.000 0.000 0.265 3 K C -1.692 174.859 176.600 -0.081 0.000 1.055 3 K CA -0.858 55.400 56.287 -0.048 0.000 0.896 3 K CB 2.262 34.748 32.500 -0.023 0.000 1.479 3 K HN 0.522 nan 8.250 nan 0.000 0.449 4 I N 2.387 122.938 120.570 -0.032 0.000 2.497 4 I HA 0.375 4.545 4.170 0.000 0.000 0.284 4 I C -0.806 175.315 176.117 0.006 0.000 1.060 4 I CA -0.623 60.664 61.300 -0.022 0.000 1.071 4 I CB 1.678 39.689 38.000 0.019 0.000 1.216 4 I HN 0.598 nan 8.210 nan 0.000 0.442 5 R N 4.350 124.860 120.500 0.016 0.000 2.766 5 R HA 0.724 5.064 4.340 0.000 0.000 0.270 5 R C -1.967 174.372 176.300 0.064 0.000 1.035 5 R CA -1.146 54.968 56.100 0.024 0.000 0.911 5 R CB 1.305 31.614 30.300 0.015 0.000 1.243 5 R HN 0.164 nan 8.270 nan 0.000 0.460 6 L N 1.236 122.501 121.223 0.070 0.000 2.276 6 L HA 0.561 4.902 4.340 0.000 0.000 0.286 6 L C -0.141 176.878 176.870 0.248 0.000 1.061 6 L CA -0.102 54.849 54.840 0.186 0.000 0.807 6 L CB 1.563 43.685 42.059 0.106 0.000 1.177 6 L HN 0.845 nan 8.230 nan 0.000 0.429 7 A N 4.669 127.599 122.820 0.183 0.000 2.316 7 A HA 0.489 4.809 4.320 0.000 0.000 0.324 7 A C 0.364 177.732 177.584 -0.360 0.000 1.375 7 A CA -0.694 51.290 52.037 -0.089 0.000 0.882 7 A CB 0.153 19.042 19.000 -0.186 0.000 1.152 7 A HN 0.727 nan 8.150 nan 0.000 0.512 8 R N 1.227 121.455 120.500 -0.453 0.000 2.862 8 R HA 0.283 4.623 4.340 0.000 0.000 0.267 8 R C -0.978 174.867 176.300 -0.758 0.000 0.995 8 R CA 1.050 56.686 56.100 -0.775 0.000 1.140 8 R CB 0.165 30.016 30.300 -0.748 0.000 1.031 8 R HN 0.536 nan 8.270 nan 0.000 0.459 9 F N -1.434 118.395 119.950 -0.202 0.000 3.630 9 F HA 0.430 4.957 4.527 0.000 0.000 0.329 9 F C 0.761 176.510 175.800 -0.084 0.000 1.149 9 F CA 0.355 58.297 58.000 -0.096 0.000 0.876 9 F CB 0.166 39.148 39.000 -0.029 0.000 1.619 9 F HN 0.829 nan 8.300 nan 0.000 0.515 10 G N 0.700 109.595 108.800 0.159 0.000 2.562 10 G HA2 -0.008 3.953 3.960 0.000 0.000 0.250 10 G HA3 -0.008 3.953 3.960 0.000 0.000 0.250 10 G C -0.371 174.526 174.900 -0.005 0.000 1.269 10 G CA -0.139 44.959 45.100 -0.005 0.000 0.919 10 G HN 0.854 nan 8.290 nan 0.000 0.574 11 S N -0.711 114.980 115.700 -0.014 0.000 2.795 11 S HA 0.642 5.112 4.470 0.000 0.000 0.308 11 S C 0.200 174.787 174.600 -0.022 0.000 1.098 11 S CA -0.207 57.983 58.200 -0.017 0.000 0.934 11 S CB 1.513 64.704 63.200 -0.016 0.000 1.300 11 S HN 0.803 nan 8.310 nan 0.000 0.566 12 K N 0.424 120.796 120.400 -0.047 0.000 2.298 12 K HA 0.140 4.460 4.320 0.000 0.000 0.280 12 K C -0.344 176.229 176.600 -0.045 0.000 1.032 12 K CA 0.052 56.261 56.287 -0.131 0.000 0.958 12 K CB 0.046 32.424 32.500 -0.203 0.000 0.978 12 K HN 0.696 nan 8.250 nan 0.000 0.472 13 H N 0.203 119.283 119.070 0.016 0.000 3.612 13 H HA -0.219 4.337 4.556 0.000 0.000 0.212 13 H C -0.596 174.750 175.328 0.031 0.000 1.041 13 H CA 1.390 57.450 56.048 0.020 0.000 1.205 13 H CB -1.260 28.509 29.762 0.012 0.000 1.159 13 H HN 0.669 nan 8.280 nan 0.000 0.323 14 N N 0.904 119.681 118.700 0.128 0.000 2.813 14 N HA 0.243 4.984 4.740 0.000 0.000 0.282 14 N C -2.956 172.650 175.510 0.161 0.000 1.748 14 N CA -1.640 51.490 53.050 0.134 0.000 0.860 14 N CB 0.843 39.388 38.487 0.096 0.000 1.204 14 N HN -0.035 nan 8.380 nan 0.000 0.490 15 P HA 0.095 nan 4.420 nan 0.000 0.266 15 P C -1.020 176.371 177.300 0.152 0.000 1.195 15 P CA 0.548 63.709 63.100 0.102 0.000 0.768 15 P CB 0.377 32.194 31.700 0.197 0.000 0.838 16 H N 1.259 120.281 119.070 -0.081 0.000 3.093 16 H HA 0.294 4.850 4.556 0.000 0.000 0.311 16 H C -0.879 174.479 175.328 0.050 0.000 1.294 16 H CA -0.244 55.838 56.048 0.056 0.000 1.628 16 H CB -0.202 29.600 29.762 0.067 0.000 1.874 16 H HN 0.298 nan 8.280 nan 0.000 0.574 17 Y N 1.060 121.521 120.300 0.268 0.000 2.300 17 Y HA 0.396 4.947 4.550 0.000 0.000 0.328 17 Y C 0.768 176.903 175.900 0.392 0.000 1.270 17 Y CA -0.409 57.867 58.100 0.292 0.000 1.352 17 Y CB 0.886 39.519 38.460 0.289 0.000 1.286 17 Y HN 0.345 nan 8.280 nan 0.000 0.536 18 R N 2.734 123.537 120.500 0.505 0.000 2.451 18 R HA 0.403 4.743 4.340 0.000 0.000 0.307 18 R C -1.378 175.152 176.300 0.384 0.000 0.965 18 R CA -0.784 55.626 56.100 0.515 0.000 0.865 18 R CB 0.590 31.302 30.300 0.687 0.000 1.174 18 R HN 0.569 nan 8.270 nan 0.000 0.455 19 I N 5.025 125.777 120.570 0.303 0.000 2.683 19 I HA 0.038 4.208 4.170 0.000 0.000 0.286 19 I C 0.513 176.731 176.117 0.168 0.000 1.175 19 I CA 0.405 61.816 61.300 0.186 0.000 1.429 19 I CB 0.518 38.585 38.000 0.111 0.000 1.371 19 I HN 0.400 nan 8.210 nan 0.000 0.569 20 V N 7.219 127.209 119.914 0.127 0.000 3.087 20 V HA 0.604 4.725 4.120 0.000 0.000 0.306 20 V C -1.364 174.712 176.094 -0.030 0.000 1.187 20 V CA -0.722 61.634 62.300 0.093 0.000 0.999 20 V CB 2.609 34.629 31.823 0.328 0.000 1.049 20 V HN 0.472 nan 8.190 nan 0.000 0.431 21 V N 5.006 124.820 119.914 -0.167 0.000 2.250 21 V HA 0.706 4.826 4.120 0.000 0.000 0.268 21 V C -0.108 175.793 176.094 -0.322 0.000 1.043 21 V CA 0.935 63.017 62.300 -0.363 0.000 0.814 21 V CB 0.594 31.914 31.823 -0.839 0.000 1.072 21 V HN 1.305 nan 8.190 nan 0.000 0.451 22 T N 3.197 117.658 114.554 -0.155 0.000 2.804 22 T HA 0.393 4.743 4.350 0.000 0.000 0.272 22 T C -0.937 173.707 174.700 -0.093 0.000 0.986 22 T CA -0.513 61.536 62.100 -0.086 0.000 0.999 22 T CB 1.774 70.653 68.868 0.019 0.000 1.307 22 T HN 0.713 nan 8.240 nan 0.000 0.586 23 D N 0.449 120.819 120.400 -0.051 0.000 2.249 23 D HA 0.410 5.051 4.640 0.000 0.000 0.246 23 D C 1.264 177.550 176.300 -0.022 0.000 1.114 23 D CA 0.030 54.009 54.000 -0.036 0.000 0.854 23 D CB 1.659 42.447 40.800 -0.019 0.000 1.132 23 D HN 0.658 nan 8.370 nan 0.000 0.461 24 A N 5.631 128.440 122.820 -0.018 0.000 1.954 24 A HA -0.295 4.025 4.320 0.000 0.000 0.222 24 A C 2.094 179.673 177.584 -0.009 0.000 1.199 24 A CA 1.615 53.645 52.037 -0.011 0.000 0.657 24 A CB -0.341 18.655 19.000 -0.006 0.000 0.823 24 A HN 0.760 nan 8.150 nan 0.000 0.463 25 R N -0.745 119.751 120.500 -0.007 0.000 2.081 25 R HA -0.030 4.310 4.340 0.000 0.000 0.235 25 R C 0.990 177.285 176.300 -0.009 0.000 1.131 25 R CA 0.671 56.767 56.100 -0.006 0.000 0.960 25 R CB -0.241 30.058 30.300 -0.003 0.000 0.856 25 R HN 0.500 nan 8.270 nan 0.000 0.436 26 R N 2.064 122.557 120.500 -0.011 0.000 2.873 26 R HA -0.046 4.294 4.340 0.000 0.000 0.267 26 R C 0.388 176.674 176.300 -0.022 0.000 1.009 26 R CA 0.282 56.373 56.100 -0.015 0.000 1.152 26 R CB 0.241 30.532 30.300 -0.014 0.000 1.047 26 R HN 0.054 nan 8.270 nan 0.000 0.470 27 K N 1.898 122.280 120.400 -0.031 0.000 2.138 27 K HA 0.014 4.334 4.320 0.000 0.000 0.251 27 K C 0.737 177.305 176.600 -0.054 0.000 1.015 27 K CA -0.168 56.096 56.287 -0.039 0.000 0.917 27 K CB 0.592 33.067 32.500 -0.043 0.000 1.021 27 K HN 0.603 nan 8.250 nan 0.000 0.485 28 R N 0.656 121.122 120.500 -0.057 0.000 2.143 28 R HA -0.208 4.132 4.340 0.000 0.000 0.239 28 R C 0.057 176.276 176.300 -0.134 0.000 1.126 28 R CA 2.503 58.560 56.100 -0.072 0.000 0.927 28 R CB -0.337 29.924 30.300 -0.065 0.000 0.860 28 R HN 0.714 nan 8.270 nan 0.000 0.433 29 D N 0.461 120.756 120.400 -0.175 0.000 3.038 29 D HA 0.171 4.811 4.640 0.000 0.000 0.243 29 D C 0.177 176.368 176.300 -0.182 0.000 1.245 29 D CA 0.432 54.277 54.000 -0.259 0.000 0.871 29 D CB 0.364 41.003 40.800 -0.268 0.000 1.089 29 D HN 0.459 nan 8.370 nan 0.000 0.464 30 G N 0.131 108.841 108.800 -0.150 0.000 2.504 30 G HA2 0.071 4.031 3.960 0.000 0.000 0.257 30 G HA3 0.071 4.031 3.960 0.000 0.000 0.257 30 G C -0.033 174.776 174.900 -0.150 0.000 1.451 30 G CA -0.657 44.378 45.100 -0.109 0.000 1.059 30 G HN 0.148 nan 8.290 nan 0.000 0.550 31 K N 0.862 121.220 120.400 -0.069 0.000 2.229 31 K HA 0.216 4.537 4.320 0.000 0.000 0.247 31 K C -0.258 176.410 176.600 0.112 0.000 1.117 31 K CA -0.477 55.797 56.287 -0.021 0.000 1.036 31 K CB -0.316 32.198 32.500 0.024 0.000 1.654 31 K HN 0.558 nan 8.250 nan 0.000 0.405 32 Y N 1.766 122.071 120.300 0.007 0.000 2.702 32 Y HA -0.024 4.526 4.550 0.000 0.000 0.336 32 Y C 1.054 176.929 175.900 -0.043 0.000 1.235 32 Y CA -1.469 56.615 58.100 -0.026 0.000 1.492 32 Y CB 0.299 38.754 38.460 -0.009 0.000 1.308 32 Y HN 0.240 nan 8.280 nan 0.000 0.589 33 I N 0.625 121.221 120.570 0.044 0.000 2.361 33 I HA -0.113 4.057 4.170 0.000 0.000 0.251 33 I C 0.777 176.822 176.117 -0.120 0.000 1.133 33 I CA 1.193 62.455 61.300 -0.064 0.000 1.413 33 I CB -1.334 36.535 38.000 -0.218 0.000 1.073 33 I HN 0.890 nan 8.210 nan 0.000 0.424 34 E N 0.080 120.119 120.200 -0.269 0.000 2.392 34 E HA 0.202 4.553 4.350 0.000 0.000 0.281 34 E C -1.206 175.089 176.600 -0.509 0.000 1.088 34 E CA -0.648 55.549 56.400 -0.339 0.000 0.850 34 E CB 1.946 31.599 29.700 -0.077 0.000 1.267 34 E HN 0.029 nan 8.360 nan 0.000 0.438 35 K N 3.291 123.398 120.400 -0.489 0.000 2.164 35 K HA 0.456 4.776 4.320 0.000 0.000 0.258 35 K C 0.553 177.095 176.600 -0.097 0.000 0.951 35 K CA -0.335 55.751 56.287 -0.334 0.000 0.844 35 K CB 0.729 33.042 32.500 -0.311 0.000 1.099 35 K HN 0.537 nan 8.250 nan 0.000 0.435 36 I N -0.343 120.215 120.570 -0.021 0.000 4.338 36 I HA 0.462 4.632 4.170 0.000 0.000 0.329 36 I C 0.408 176.520 176.117 -0.008 0.000 1.378 36 I CA -0.615 60.693 61.300 0.013 0.000 1.170 36 I CB 0.973 39.005 38.000 0.053 0.000 1.206 36 I HN 0.735 nan 8.210 nan 0.000 0.432 37 G N 1.275 110.080 108.800 0.008 0.000 2.343 37 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 37 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 37 G C -1.821 173.124 174.900 0.075 0.000 1.295 37 G CA -0.279 44.761 45.100 -0.100 0.000 0.869 37 G HN 0.271 nan 8.290 nan 0.000 0.522 38 Y N -2.403 118.017 120.300 0.199 0.000 2.805 38 Y HA 0.899 5.449 4.550 0.000 0.000 0.323 38 Y C -0.915 175.202 175.900 0.362 0.000 1.279 38 Y CA -2.420 55.846 58.100 0.277 0.000 1.103 38 Y CB 1.666 40.276 38.460 0.251 0.000 1.324 38 Y HN 1.369 nan 8.280 nan 0.000 0.498 39 Y N 0.676 121.283 120.300 0.511 0.000 2.246 39 Y HA 0.316 4.866 4.550 0.000 0.000 0.315 39 Y C -2.198 173.876 175.900 0.290 0.000 1.251 39 Y CA -1.279 57.067 58.100 0.411 0.000 1.212 39 Y CB 1.130 39.771 38.460 0.301 0.000 1.277 39 Y HN 0.813 nan 8.280 nan 0.000 0.398 40 D N 8.976 129.213 120.400 -0.271 0.000 2.380 40 D HA 0.337 4.977 4.640 0.000 0.000 0.230 40 D C -1.817 173.928 176.300 -0.925 0.000 1.154 40 D CA -2.474 51.181 54.000 -0.576 0.000 0.859 40 D CB 1.837 42.430 40.800 -0.346 0.000 1.045 40 D HN 0.394 nan 8.370 nan 0.000 0.495 41 P HA -0.066 nan 4.420 nan 0.000 0.236 41 P C 0.543 177.575 177.300 -0.446 0.000 1.172 41 P CA 0.576 63.281 63.100 -0.659 0.000 0.759 41 P CB 0.454 32.074 31.700 -0.133 0.000 0.843 42 R N -0.692 119.551 120.500 -0.428 0.000 2.419 42 R HA 0.168 4.508 4.340 0.000 0.000 0.235 42 R C 0.388 176.456 176.300 -0.386 0.000 0.899 42 R CA -0.218 55.691 56.100 -0.318 0.000 1.048 42 R CB 0.154 30.355 30.300 -0.166 0.000 1.182 42 R HN -0.124 nan 8.270 nan 0.000 0.544 43 K N -0.320 119.764 120.400 -0.527 0.000 3.209 43 K HA -0.185 4.135 4.320 0.000 0.000 0.289 43 K C 0.971 177.501 176.600 -0.116 0.000 1.191 43 K CA 1.276 57.255 56.287 -0.514 0.000 0.851 43 K CB -2.455 29.483 32.500 -0.935 0.000 1.242 43 K HN 0.458 nan 8.250 nan 0.000 0.480 44 T N -3.380 111.133 114.554 -0.068 0.000 2.869 44 T HA -0.206 4.145 4.350 0.000 0.000 0.270 44 T C 1.030 175.771 174.700 0.069 0.000 1.082 44 T CA 1.620 63.725 62.100 0.009 0.000 1.123 44 T CB -0.214 68.673 68.868 0.031 0.000 0.856 44 T HN 0.428 nan 8.240 nan 0.000 0.499 45 T N 2.256 116.883 114.554 0.121 0.000 2.829 45 T HA 0.414 4.764 4.350 0.000 0.000 0.282 45 T C -1.723 173.136 174.700 0.264 0.000 0.990 45 T CA -2.158 60.039 62.100 0.161 0.000 1.028 45 T CB 1.794 70.758 68.868 0.160 0.000 0.951 45 T HN -0.060 nan 8.240 nan 0.000 0.460 46 P HA 0.051 nan 4.420 nan 0.000 0.223 46 P C -0.121 177.278 177.300 0.164 0.000 1.151 46 P CA 0.816 64.042 63.100 0.211 0.000 0.787 46 P CB 0.302 32.073 31.700 0.118 0.000 0.788 47 D N 0.490 120.969 120.400 0.131 0.000 2.551 47 D HA 0.068 4.708 4.640 0.000 0.000 0.294 47 D C 0.528 176.917 176.300 0.149 0.000 1.201 47 D CA -0.343 53.679 54.000 0.036 0.000 0.941 47 D CB -0.155 40.694 40.800 0.082 0.000 0.995 47 D HN 0.411 nan 8.370 nan 0.000 0.502 48 W N 1.661 123.046 121.300 0.143 0.000 3.305 48 W HA 0.347 5.007 4.660 0.000 0.000 0.392 48 W C -0.328 176.337 176.519 0.243 0.000 1.121 48 W CA -0.584 56.848 57.345 0.145 0.000 1.909 48 W CB 0.100 29.552 29.460 -0.013 0.000 1.065 48 W HN 0.027 nan 8.180 nan 0.000 0.714 49 L N 1.791 123.022 121.223 0.013 0.000 2.742 49 L HA 0.311 4.651 4.340 0.000 0.000 0.317 49 L C -0.231 176.510 176.870 -0.215 0.000 1.306 49 L CA -0.412 54.410 54.840 -0.029 0.000 0.692 49 L CB -0.190 41.740 42.059 -0.215 0.000 1.065 49 L HN -0.259 nan 8.230 nan 0.000 0.538 50 K N 0.631 120.780 120.400 -0.417 0.000 2.355 50 K HA 0.516 4.836 4.320 0.000 0.000 0.270 50 K C -0.669 175.683 176.600 -0.414 0.000 1.003 50 K CA 0.069 56.090 56.287 -0.442 0.000 0.957 50 K CB 1.131 33.307 32.500 -0.540 0.000 0.939 50 K HN 0.091 nan 8.250 nan 0.000 0.482 51 V N 4.257 124.038 119.914 -0.221 0.000 2.811 51 V HA -0.028 4.092 4.120 0.000 0.000 0.266 51 V C -0.607 175.446 176.094 -0.069 0.000 0.872 51 V CA -1.109 61.114 62.300 -0.128 0.000 0.992 51 V CB 0.881 32.666 31.823 -0.063 0.000 1.016 51 V HN 0.776 nan 8.190 nan 0.000 0.496 52 D N 2.416 122.774 120.400 -0.070 0.000 4.599 52 D HA -0.102 4.538 4.640 0.000 0.000 0.245 52 D C 1.456 177.755 176.300 -0.002 0.000 1.474 52 D CA 1.054 55.036 54.000 -0.030 0.000 0.960 52 D CB 0.990 41.781 40.800 -0.016 0.000 1.280 52 D HN 0.476 nan 8.370 nan 0.000 0.716 53 V N 2.176 122.086 119.914 -0.005 0.000 2.295 53 V HA -0.188 3.932 4.120 0.000 0.000 0.246 53 V C 2.232 178.333 176.094 0.011 0.000 1.049 53 V CA 1.222 63.528 62.300 0.009 0.000 1.024 53 V CB -0.471 31.355 31.823 0.004 0.000 0.648 53 V HN 0.348 nan 8.190 nan 0.000 0.447 54 E N 0.639 120.839 120.200 0.001 0.000 2.048 54 E HA -0.237 4.113 4.350 0.000 0.000 0.202 54 E C 2.478 179.082 176.600 0.006 0.000 1.021 54 E CA 1.810 58.209 56.400 -0.002 0.000 0.825 54 E CB -0.382 29.313 29.700 -0.010 0.000 0.756 54 E HN 0.487 nan 8.360 nan 0.000 0.454 55 R N 0.165 120.669 120.500 0.007 0.000 2.097 55 R HA -0.113 4.227 4.340 0.000 0.000 0.236 55 R C 2.321 178.670 176.300 0.083 0.000 1.135 55 R CA 1.374 57.478 56.100 0.006 0.000 0.934 55 R CB -1.362 28.959 30.300 0.035 0.000 0.846 55 R HN 0.238 nan 8.270 nan 0.000 0.431 56 A N 1.705 124.601 122.820 0.127 0.000 1.958 56 A HA -0.220 4.100 4.320 0.000 0.000 0.221 56 A C 2.240 179.898 177.584 0.123 0.000 1.178 56 A CA 1.686 53.828 52.037 0.176 0.000 0.642 56 A CB -0.460 18.606 19.000 0.109 0.000 0.816 56 A HN 0.257 nan 8.150 nan 0.000 0.453 57 R N -2.159 118.366 120.500 0.043 0.000 2.096 57 R HA -0.171 4.169 4.340 0.000 0.000 0.235 57 R C 2.080 178.383 176.300 0.005 0.000 1.127 57 R CA 1.610 57.701 56.100 -0.015 0.000 0.968 57 R CB -0.693 29.584 30.300 -0.039 0.000 0.861 57 R HN 0.749 nan 8.270 nan 0.000 0.440 58 Y N 0.509 120.717 120.300 -0.153 0.000 2.049 58 Y HA -0.265 4.285 4.550 0.000 0.000 0.277 58 Y C 1.810 177.572 175.900 -0.230 0.000 1.143 58 Y CA 1.365 59.300 58.100 -0.276 0.000 1.115 58 Y CB -0.944 37.221 38.460 -0.493 0.000 0.975 58 Y HN 0.006 nan 8.280 nan 0.000 0.487 59 W N 0.412 121.979 121.300 0.446 0.000 2.401 59 W HA -0.195 4.465 4.660 0.000 0.000 0.264 59 W C 1.878 178.448 176.519 0.085 0.000 1.209 59 W CA 0.798 58.309 57.345 0.276 0.000 1.170 59 W CB -0.261 29.282 29.460 0.137 0.000 1.134 59 W HN 0.166 nan 8.180 nan 0.000 0.587 60 L N -0.580 120.755 121.223 0.185 0.000 2.463 60 L HA -0.042 4.298 4.340 0.000 0.000 0.219 60 L C 2.601 179.459 176.870 -0.019 0.000 1.088 60 L CA 0.920 55.794 54.840 0.055 0.000 0.849 60 L CB -0.751 41.279 42.059 -0.048 0.000 1.012 60 L HN -0.087 nan 8.230 nan 0.000 0.468 61 S N 0.208 115.856 115.700 -0.086 0.000 2.402 61 S HA -0.132 4.338 4.470 0.000 0.000 0.229 61 S C 1.812 176.329 174.600 -0.138 0.000 1.021 61 S CA 1.126 59.232 58.200 -0.156 0.000 0.974 61 S CB -0.734 62.300 63.200 -0.277 0.000 0.800 61 S HN 0.319 nan 8.310 nan 0.000 0.484 62 V N -1.668 118.177 119.914 -0.115 0.000 3.235 62 V HA 0.572 4.692 4.120 0.000 0.000 0.259 62 V C 1.059 177.186 176.094 0.055 0.000 1.133 62 V CA 0.171 62.449 62.300 -0.037 0.000 1.128 62 V CB -1.169 30.671 31.823 0.027 0.000 0.757 62 V HN 1.071 nan 8.190 nan 0.000 0.469 63 G N -0.229 108.619 108.800 0.080 0.000 3.445 63 G HA2 0.491 4.451 3.960 0.000 0.000 0.686 63 G HA3 0.491 4.451 3.960 0.000 0.000 0.686 63 G C -0.427 174.546 174.900 0.121 0.000 1.113 63 G CA -0.267 44.881 45.100 0.080 0.000 0.974 63 G HN 1.955 nan 8.290 nan 0.000 0.492 64 A N 3.185 126.069 122.820 0.107 0.000 2.771 64 A HA 0.629 4.950 4.320 0.000 0.000 0.301 64 A C 0.018 177.640 177.584 0.065 0.000 1.194 64 A CA -0.500 51.592 52.037 0.091 0.000 0.837 64 A CB 0.751 19.828 19.000 0.128 0.000 1.438 64 A HN 0.944 nan 8.150 nan 0.000 0.436 65 Q N 2.464 122.293 119.800 0.048 0.000 2.263 65 Q HA 0.224 4.564 4.340 0.000 0.000 0.289 65 Q C -2.365 173.662 176.000 0.045 0.000 1.061 65 Q CA -0.679 55.153 55.803 0.048 0.000 0.927 65 Q CB 0.339 29.099 28.738 0.037 0.000 1.154 65 Q HN 0.578 nan 8.270 nan 0.000 0.378 66 P HA 0.209 nan 4.420 nan 0.000 0.290 66 P C -0.659 176.663 177.300 0.037 0.000 1.283 66 P CA -0.530 62.605 63.100 0.057 0.000 0.869 66 P CB 1.088 32.850 31.700 0.104 0.000 1.100 67 T N 0.946 115.507 114.554 0.012 0.000 2.855 67 T HA -0.011 4.339 4.350 0.000 0.000 0.322 67 T C 1.258 175.947 174.700 -0.018 0.000 1.088 67 T CA 0.038 62.133 62.100 -0.008 0.000 1.104 67 T CB -0.031 68.820 68.868 -0.028 0.000 0.996 67 T HN 0.404 nan 8.240 nan 0.000 0.549 68 D N 0.916 121.300 120.400 -0.027 0.000 2.144 68 D HA -0.105 4.535 4.640 0.000 0.000 0.199 68 D C 2.170 178.430 176.300 -0.067 0.000 0.984 68 D CA 1.559 55.536 54.000 -0.038 0.000 0.834 68 D CB -0.232 40.547 40.800 -0.035 0.000 0.955 68 D HN 0.694 nan 8.370 nan 0.000 0.465 69 T N -1.043 113.461 114.554 -0.083 0.000 3.100 69 T HA 0.263 4.614 4.350 0.000 0.000 0.253 69 T C 1.621 176.227 174.700 -0.157 0.000 1.118 69 T CA 0.794 62.817 62.100 -0.128 0.000 1.058 69 T CB 0.181 68.960 68.868 -0.148 0.000 0.953 69 T HN 0.056 nan 8.240 nan 0.000 0.515 70 A N 2.236 124.995 122.820 -0.102 0.000 1.943 70 A HA 0.180 4.501 4.320 0.000 0.000 0.213 70 A C 2.386 179.942 177.584 -0.046 0.000 1.181 70 A CA 0.743 52.733 52.037 -0.078 0.000 0.653 70 A CB -0.369 18.616 19.000 -0.025 0.000 0.833 70 A HN 0.655 nan 8.150 nan 0.000 0.451 71 R N 0.143 120.623 120.500 -0.033 0.000 2.189 71 R HA -0.008 4.332 4.340 0.000 0.000 0.218 71 R C 2.085 178.264 176.300 -0.201 0.000 1.074 71 R CA 1.037 57.109 56.100 -0.046 0.000 0.991 71 R CB -0.501 29.782 30.300 -0.029 0.000 0.883 71 R HN 0.498 nan 8.270 nan 0.000 0.457 72 R N 1.789 122.191 120.500 -0.165 0.000 2.082 72 R HA -0.085 4.255 4.340 0.000 0.000 0.234 72 R C 1.957 178.172 176.300 -0.141 0.000 1.136 72 R CA 1.733 57.733 56.100 -0.166 0.000 0.935 72 R CB -0.426 29.792 30.300 -0.138 0.000 0.842 72 R HN 0.337 nan 8.270 nan 0.000 0.430 73 L N 1.045 122.187 121.223 -0.136 0.000 2.551 73 L HA -0.052 4.289 4.340 0.000 0.000 0.228 73 L C 2.013 178.860 176.870 -0.037 0.000 1.153 73 L CA 0.312 55.096 54.840 -0.093 0.000 0.851 73 L CB -0.127 41.820 42.059 -0.187 0.000 0.959 73 L HN 0.299 nan 8.230 nan 0.000 0.451 74 L N -0.979 120.232 121.223 -0.020 0.000 2.316 74 L HA 0.032 4.372 4.340 0.000 0.000 0.207 74 L C 2.747 179.692 176.870 0.126 0.000 1.070 74 L CA 0.489 55.400 54.840 0.118 0.000 0.820 74 L CB -0.211 42.032 42.059 0.306 0.000 0.992 74 L HN 0.136 nan 8.230 nan 0.000 0.466 75 R N 0.426 120.816 120.500 -0.183 0.000 2.062 75 R HA -0.188 4.153 4.340 0.000 0.000 0.229 75 R C 2.121 178.373 176.300 -0.080 0.000 1.128 75 R CA 1.457 57.381 56.100 -0.294 0.000 0.960 75 R CB -0.094 29.842 30.300 -0.606 0.000 0.855 75 R HN 0.303 nan 8.270 nan 0.000 0.432 76 Q N -0.425 119.326 119.800 -0.082 0.000 2.541 76 Q HA -0.034 4.306 4.340 0.000 0.000 0.215 76 Q C 0.721 176.709 176.000 -0.020 0.000 0.977 76 Q CA 0.937 56.720 55.803 -0.033 0.000 0.934 76 Q CB 0.251 28.983 28.738 -0.010 0.000 0.988 76 Q HN 0.434 nan 8.270 nan 0.000 0.521 77 A N -0.415 122.404 122.820 -0.002 0.000 2.382 77 A HA 0.436 4.756 4.320 0.000 0.000 0.228 77 A C 0.895 178.496 177.584 0.027 0.000 1.217 77 A CA 0.381 52.417 52.037 -0.003 0.000 0.923 77 A CB 0.304 19.309 19.000 0.009 0.000 0.979 77 A HN 0.446 nan 8.150 nan 0.000 0.515 78 G N -0.692 108.144 108.800 0.060 0.000 2.540 78 G HA2 -0.033 3.927 3.960 0.000 0.000 0.260 78 G HA3 -0.033 3.927 3.960 0.000 0.000 0.260 78 G C 0.186 175.157 174.900 0.119 0.000 0.993 78 G CA 0.177 45.326 45.100 0.082 0.000 1.327 78 G HN 0.920 nan 8.290 nan 0.000 0.485 79 V N 0.793 120.848 119.914 0.236 0.000 3.221 79 V HA 0.222 4.342 4.120 0.000 0.000 0.254 79 V C 1.740 177.898 176.094 0.108 0.000 1.586 79 V CA 0.879 63.273 62.300 0.156 0.000 1.074 79 V CB -0.267 31.643 31.823 0.145 0.000 0.912 79 V HN 0.484 nan 8.190 nan 0.000 0.426 80 F N 1.172 121.122 119.950 -0.000 0.000 2.776 80 F HA 0.360 4.887 4.527 0.000 0.000 0.300 80 F C 1.316 177.115 175.800 -0.002 0.000 1.116 80 F CA -0.224 57.776 58.000 0.000 0.000 1.375 80 F CB -0.117 38.883 39.000 0.000 0.000 1.109 80 F HN -0.015 nan 8.300 nan 0.000 0.585 81 R N 1.858 122.462 120.500 0.173 0.000 2.490 81 R HA 0.120 4.460 4.340 0.000 0.000 0.278 81 R C 1.015 177.347 176.300 0.052 0.000 1.069 81 R CA 0.027 56.183 56.100 0.093 0.000 1.080 81 R CB 0.599 30.940 30.300 0.069 0.000 1.030 81 R HN 0.172 nan 8.270 nan 0.000 0.491 82 Q N 2.184 122.005 119.800 0.035 0.000 2.157 82 Q HA 0.075 4.415 4.340 0.000 0.000 0.235 82 Q C 0.002 176.009 176.000 0.011 0.000 0.803 82 Q CA -0.122 55.691 55.803 0.016 0.000 0.967 82 Q CB 0.602 29.345 28.738 0.009 0.000 1.150 82 Q HN 0.771 nan 8.270 nan 0.000 0.482 83 E N 0.618 120.827 120.200 0.014 0.000 4.665 83 E HA -0.285 4.065 4.350 0.000 0.000 0.181 83 E C 0.399 177.002 176.600 0.006 0.000 1.307 83 E CA 2.464 58.870 56.400 0.010 0.000 2.299 83 E CB -1.591 28.113 29.700 0.007 0.000 1.862 83 E HN 0.699 nan 8.360 nan 0.000 0.373 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