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 2uxd_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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 6.367 126.301 119.914 0.033 0.000 2.320 2 V HA 0.457 4.577 4.120 -0.000 0.000 0.265 2 V C -0.023 176.071 176.094 -0.000 0.000 1.048 2 V CA -0.171 62.141 62.300 0.020 0.000 0.865 2 V CB 0.615 32.473 31.823 0.059 0.000 1.043 2 V HN 0.865 nan 8.190 nan 0.000 0.474 3 K N 5.474 125.860 120.400 -0.023 0.000 2.462 3 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 3 K C -0.335 176.222 176.600 -0.072 0.000 1.062 3 K CA -0.295 55.974 56.287 -0.030 0.000 0.923 3 K CB 0.732 33.218 32.500 -0.025 0.000 1.210 3 K HN 0.701 nan 8.250 nan 0.000 0.502 4 I N 1.294 121.829 120.570 -0.058 0.000 2.651 4 I HA 0.227 4.396 4.170 -0.000 0.000 0.287 4 I C -0.531 175.556 176.117 -0.050 0.000 1.244 4 I CA -0.541 60.711 61.300 -0.080 0.000 1.061 4 I CB 1.969 39.945 38.000 -0.040 0.000 1.286 4 I HN 0.631 nan 8.210 nan 0.000 0.434 5 R N 4.406 124.873 120.500 -0.055 0.000 2.741 5 R HA 0.544 4.884 4.340 -0.000 0.000 0.276 5 R C -2.282 174.013 176.300 -0.009 0.000 1.028 5 R CA -0.986 55.095 56.100 -0.032 0.000 0.865 5 R CB 1.277 31.564 30.300 -0.021 0.000 1.268 5 R HN 0.241 nan 8.270 nan 0.000 0.475 6 L N 1.228 122.456 121.223 0.008 0.000 2.397 6 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 6 L C 0.039 177.016 176.870 0.178 0.000 1.148 6 L CA 0.340 55.242 54.840 0.103 0.000 0.825 6 L CB 1.317 43.356 42.059 -0.034 0.000 1.117 6 L HN 0.826 nan 8.230 nan 0.000 0.456 7 A N 4.056 127.020 122.820 0.241 0.000 2.311 7 A HA 0.541 4.861 4.320 -0.000 0.000 0.306 7 A C -0.076 177.477 177.584 -0.051 0.000 1.189 7 A CA -0.811 51.262 52.037 0.060 0.000 0.791 7 A CB 0.593 19.598 19.000 0.008 0.000 1.172 7 A HN 0.547 nan 8.150 nan 0.000 0.481 8 R N 1.542 121.951 120.500 -0.151 0.000 2.537 8 R HA 0.153 4.493 4.340 -0.000 0.000 0.281 8 R C -0.724 175.244 176.300 -0.553 0.000 0.988 8 R CA 0.774 56.657 56.100 -0.363 0.000 1.077 8 R CB -0.037 30.113 30.300 -0.249 0.000 0.932 8 R HN 0.795 nan 8.270 nan 0.000 0.409 9 F N -0.154 119.708 119.950 -0.147 0.000 2.828 9 F HA 0.144 4.671 4.527 -0.000 0.000 0.368 9 F C 1.771 177.527 175.800 -0.073 0.000 0.877 9 F CA 0.360 58.323 58.000 -0.061 0.000 1.071 9 F CB -0.432 38.565 39.000 -0.004 0.000 1.006 9 F HN 0.690 nan 8.300 nan 0.000 0.598 10 G N 0.620 109.485 108.800 0.109 0.000 2.887 10 G HA2 0.205 4.165 3.960 -0.000 0.000 0.189 10 G HA3 0.205 4.165 3.960 -0.000 0.000 0.189 10 G C 0.189 175.103 174.900 0.024 0.000 1.467 10 G CA 1.533 46.689 45.100 0.093 0.000 0.818 10 G HN 0.540 nan 8.290 nan 0.000 0.641 11 S N -2.907 112.796 115.700 0.006 0.000 2.683 11 S HA 0.258 4.728 4.470 -0.000 0.000 0.264 11 S C -0.704 173.860 174.600 -0.060 0.000 1.066 11 S CA -0.197 57.986 58.200 -0.029 0.000 0.846 11 S CB 1.014 64.203 63.200 -0.019 0.000 1.114 11 S HN 0.732 nan 8.310 nan 0.000 0.476 12 K N 1.115 121.448 120.400 -0.110 0.000 2.365 12 K HA -0.055 4.265 4.320 -0.000 0.000 0.268 12 K C -0.078 176.402 176.600 -0.201 0.000 1.173 12 K CA 0.956 57.089 56.287 -0.256 0.000 1.204 12 K CB -0.726 31.616 32.500 -0.264 0.000 0.832 12 K HN 0.739 nan 8.250 nan 0.000 0.481 13 H N 0.364 119.431 119.070 -0.004 0.000 3.641 13 H HA -0.212 4.344 4.556 -0.000 0.000 0.193 13 H C -0.475 174.853 175.328 0.000 0.000 1.013 13 H CA 1.420 57.465 56.048 -0.004 0.000 1.212 13 H CB -1.412 28.349 29.762 -0.002 0.000 1.089 13 H HN 0.757 nan 8.280 nan 0.000 0.339 14 N N 1.032 119.790 118.700 0.096 0.000 2.696 14 N HA 0.162 4.902 4.740 -0.000 0.000 0.308 14 N C -2.845 172.760 175.510 0.158 0.000 1.915 14 N CA -1.391 51.733 53.050 0.122 0.000 0.906 14 N CB 0.794 39.358 38.487 0.128 0.000 1.284 14 N HN 0.060 nan 8.380 nan 0.000 0.488 15 P HA 0.154 nan 4.420 nan 0.000 0.276 15 P C -1.082 176.098 177.300 -0.200 0.000 1.253 15 P CA 0.209 63.241 63.100 -0.114 0.000 0.766 15 P CB 0.631 32.215 31.700 -0.193 0.000 0.845 16 H N 2.149 121.071 119.070 -0.246 0.000 2.609 16 H HA 0.437 4.993 4.556 -0.000 0.000 0.344 16 H C -0.137 175.135 175.328 -0.094 0.000 1.040 16 H CA -0.145 55.847 56.048 -0.095 0.000 1.216 16 H CB 0.734 30.495 29.762 -0.002 0.000 1.529 16 H HN 0.319 nan 8.280 nan 0.000 0.519 17 Y N 1.031 121.491 120.300 0.266 0.000 2.518 17 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 17 Y C 0.434 176.561 175.900 0.379 0.000 1.276 17 Y CA -0.876 57.413 58.100 0.314 0.000 1.418 17 Y CB 1.131 39.759 38.460 0.281 0.000 1.527 17 Y HN 0.284 nan 8.280 nan 0.000 0.549 18 R N 0.764 121.579 120.500 0.525 0.000 2.510 18 R HA 0.351 4.691 4.340 -0.000 0.000 0.294 18 R C -1.786 174.621 176.300 0.178 0.000 1.056 18 R CA -0.759 55.544 56.100 0.338 0.000 0.918 18 R CB 1.457 31.929 30.300 0.286 0.000 1.187 18 R HN 0.461 nan 8.270 nan 0.000 0.437 19 I N 3.068 123.710 120.570 0.120 0.000 2.683 19 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 19 I C 0.083 176.153 176.117 -0.079 0.000 1.175 19 I CA 0.645 61.955 61.300 0.017 0.000 1.429 19 I CB 0.733 38.725 38.000 -0.012 0.000 1.371 19 I HN 0.220 nan 8.210 nan 0.000 0.569 20 V N 6.741 126.578 119.914 -0.129 0.000 3.012 20 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 20 V C -0.675 175.279 176.094 -0.233 0.000 1.166 20 V CA -0.829 61.318 62.300 -0.255 0.000 0.974 20 V CB 2.534 34.148 31.823 -0.348 0.000 1.040 20 V HN 0.280 nan 8.190 nan 0.000 0.428 21 V N 3.326 123.042 119.914 -0.330 0.000 2.364 21 V HA 0.658 4.778 4.120 -0.000 0.000 0.272 21 V C 0.220 176.125 176.094 -0.316 0.000 1.036 21 V CA 0.231 62.246 62.300 -0.475 0.000 0.880 21 V CB 1.294 32.448 31.823 -1.115 0.000 0.991 21 V HN 1.013 nan 8.190 nan 0.000 0.460 22 T N 2.886 117.326 114.554 -0.190 0.000 2.778 22 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 22 T C -1.471 173.195 174.700 -0.057 0.000 1.144 22 T CA -0.590 61.465 62.100 -0.076 0.000 1.010 22 T CB 1.922 70.797 68.868 0.012 0.000 1.325 22 T HN 0.741 nan 8.240 nan 0.000 0.515 23 D N 0.973 121.365 120.400 -0.014 0.000 2.264 23 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 23 D C 1.279 177.581 176.300 0.004 0.000 1.113 23 D CA -0.008 53.993 54.000 0.001 0.000 0.871 23 D CB 1.759 42.568 40.800 0.015 0.000 1.167 23 D HN 0.669 nan 8.370 nan 0.000 0.447 24 A N 5.142 127.964 122.820 0.003 0.000 2.054 24 A HA -0.248 4.072 4.320 -0.000 0.000 0.223 24 A C 1.998 179.586 177.584 0.008 0.000 1.169 24 A CA 1.372 53.412 52.037 0.004 0.000 0.655 24 A CB -0.263 18.740 19.000 0.005 0.000 0.812 24 A HN 0.728 nan 8.150 nan 0.000 0.462 25 R N -0.738 119.769 120.500 0.010 0.000 2.193 25 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 25 R C 0.609 176.917 176.300 0.012 0.000 1.055 25 R CA 0.146 56.253 56.100 0.011 0.000 0.995 25 R CB -0.070 30.237 30.300 0.012 0.000 0.893 25 R HN 0.452 nan 8.270 nan 0.000 0.459 26 R N 2.018 122.528 120.500 0.016 0.000 2.738 26 R HA 0.073 4.413 4.340 -0.000 0.000 0.268 26 R C 0.232 176.542 176.300 0.017 0.000 1.062 26 R CA -0.000 56.111 56.100 0.019 0.000 1.158 26 R CB 0.411 30.729 30.300 0.030 0.000 1.046 26 R HN 0.053 nan 8.270 nan 0.000 0.493 27 K N 1.278 121.686 120.400 0.014 0.000 2.339 27 K HA -0.143 4.177 4.320 -0.000 0.000 0.260 27 K C 1.471 178.076 176.600 0.009 0.000 0.989 27 K CA 0.365 56.655 56.287 0.006 0.000 0.888 27 K CB 0.298 32.798 32.500 -0.000 0.000 0.983 27 K HN 0.618 nan 8.250 nan 0.000 0.515 28 R N 0.277 120.774 120.500 -0.005 0.000 2.119 28 R HA -0.100 4.240 4.340 -0.000 0.000 0.222 28 R C 1.189 177.467 176.300 -0.037 0.000 1.088 28 R CA 1.634 57.730 56.100 -0.007 0.000 0.984 28 R CB -0.058 30.239 30.300 -0.005 0.000 0.884 28 R HN 0.596 nan 8.270 nan 0.000 0.447 29 D N 0.800 121.159 120.400 -0.068 0.000 2.349 29 D HA 0.084 4.724 4.640 -0.000 0.000 0.215 29 D C 0.609 176.902 176.300 -0.011 0.000 1.016 29 D CA 0.320 54.238 54.000 -0.136 0.000 0.870 29 D CB 0.104 40.816 40.800 -0.147 0.000 0.917 29 D HN 0.366 nan 8.370 nan 0.000 0.524 30 G N 0.336 109.152 108.800 0.028 0.000 2.647 30 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.271 30 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.271 30 G C -0.085 174.864 174.900 0.082 0.000 1.300 30 G CA -0.595 44.534 45.100 0.049 0.000 0.997 30 G HN 0.274 nan 8.290 nan 0.000 0.533 31 K N -0.222 120.187 120.400 0.014 0.000 2.451 31 K HA 0.167 4.486 4.320 -0.000 0.000 0.280 31 K C -0.696 175.913 176.600 0.016 0.000 1.020 31 K CA 0.013 56.259 56.287 -0.068 0.000 1.008 31 K CB 0.028 32.489 32.500 -0.065 0.000 0.917 31 K HN 0.522 nan 8.250 nan 0.000 0.478 32 Y N 1.571 121.892 120.300 0.035 0.000 2.524 32 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 32 Y C 0.624 176.514 175.900 -0.018 0.000 1.012 32 Y CA -1.294 56.807 58.100 0.002 0.000 1.068 32 Y CB 0.707 39.179 38.460 0.021 0.000 1.249 32 Y HN 0.394 nan 8.280 nan 0.000 0.468 33 I N 0.608 121.279 120.570 0.168 0.000 2.614 33 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 33 I C 0.337 176.541 176.117 0.146 0.000 1.189 33 I CA 1.471 62.816 61.300 0.075 0.000 1.462 33 I CB 0.008 37.943 38.000 -0.108 0.000 1.092 33 I HN 0.786 nan 8.210 nan 0.000 0.442 34 E N 1.037 121.363 120.200 0.210 0.000 3.287 34 E HA 0.088 4.438 4.350 -0.000 0.000 0.355 34 E C -0.917 175.707 176.600 0.039 0.000 1.027 34 E CA -0.553 55.968 56.400 0.202 0.000 0.840 34 E CB 0.851 30.667 29.700 0.193 0.000 1.273 34 E HN 0.053 nan 8.360 nan 0.000 0.458 35 K N 4.839 125.286 120.400 0.079 0.000 2.295 35 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 35 K C 0.345 176.940 176.600 -0.009 0.000 1.011 35 K CA -0.061 56.148 56.287 -0.130 0.000 0.953 35 K CB 0.430 32.921 32.500 -0.015 0.000 0.956 35 K HN 0.524 nan 8.250 nan 0.000 0.477 36 I N 0.274 120.825 120.570 -0.031 0.000 2.772 36 I HA 0.462 4.632 4.170 -0.000 0.000 0.326 36 I C -0.232 175.878 176.117 -0.012 0.000 1.461 36 I CA -0.568 60.740 61.300 0.014 0.000 0.815 36 I CB 0.893 38.916 38.000 0.038 0.000 1.942 36 I HN 0.821 nan 8.210 nan 0.000 0.579 37 G N 1.829 110.633 108.800 0.007 0.000 2.355 37 G HA2 0.201 4.161 3.960 -0.000 0.000 0.619 37 G HA3 0.201 4.161 3.960 -0.000 0.000 0.619 37 G C -1.591 173.347 174.900 0.063 0.000 1.337 37 G CA -0.404 44.652 45.100 -0.074 0.000 0.993 37 G HN 0.762 nan 8.290 nan 0.000 0.599 38 Y N -2.087 118.271 120.300 0.096 0.000 2.588 38 Y HA 0.848 5.398 4.550 -0.000 0.000 0.343 38 Y C -1.110 174.960 175.900 0.283 0.000 1.065 38 Y CA -2.155 56.053 58.100 0.180 0.000 1.038 38 Y CB 1.653 40.206 38.460 0.154 0.000 1.297 38 Y HN 1.329 nan 8.280 nan 0.000 0.467 39 Y N 1.816 122.360 120.300 0.405 0.000 2.373 39 Y HA 0.528 5.077 4.550 -0.000 0.000 0.336 39 Y C -1.800 174.345 175.900 0.409 0.000 0.979 39 Y CA -1.849 56.463 58.100 0.353 0.000 1.080 39 Y CB 1.777 40.379 38.460 0.238 0.000 1.190 39 Y HN 0.829 nan 8.280 nan 0.000 0.446 40 D N 8.540 128.952 120.400 0.020 0.000 2.427 40 D HA 0.396 5.036 4.640 -0.000 0.000 0.226 40 D C -2.261 173.690 176.300 -0.583 0.000 1.076 40 D CA -2.603 51.238 54.000 -0.264 0.000 0.849 40 D CB 2.279 43.102 40.800 0.038 0.000 1.052 40 D HN 0.318 nan 8.370 nan 0.000 0.515 41 P HA -0.095 nan 4.420 nan 0.000 0.213 41 P C 0.813 177.902 177.300 -0.352 0.000 1.170 41 P CA 1.157 63.898 63.100 -0.598 0.000 0.898 41 P CB 0.196 31.743 31.700 -0.255 0.000 0.787 42 R N -0.219 120.106 120.500 -0.291 0.000 2.369 42 R HA -0.009 4.331 4.340 -0.000 0.000 0.200 42 R C 0.118 176.243 176.300 -0.292 0.000 1.046 42 R CA 0.232 56.190 56.100 -0.237 0.000 1.057 42 R CB -0.822 29.384 30.300 -0.158 0.000 0.888 42 R HN 0.171 nan 8.270 nan 0.000 0.474 43 K N 0.396 120.554 120.400 -0.404 0.000 3.777 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.276 43 K C 0.825 177.328 176.600 -0.162 0.000 0.877 43 K CA 1.114 57.089 56.287 -0.520 0.000 0.724 43 K CB -1.552 30.197 32.500 -1.253 0.000 1.589 43 K HN 0.414 nan 8.250 nan 0.000 0.444 44 T N -3.015 111.524 114.554 -0.025 0.000 3.160 44 T HA -0.021 4.329 4.350 -0.000 0.000 0.257 44 T C 0.811 175.570 174.700 0.099 0.000 1.147 44 T CA 0.749 62.867 62.100 0.030 0.000 1.064 44 T CB -0.169 68.733 68.868 0.056 0.000 0.949 44 T HN 0.582 nan 8.240 nan 0.000 0.526 45 T N -2.508 112.157 114.554 0.185 0.000 2.792 45 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 45 T C -2.650 172.242 174.700 0.320 0.000 1.310 45 T CA -1.323 60.901 62.100 0.206 0.000 1.007 45 T CB 1.627 70.604 68.868 0.181 0.000 1.335 45 T HN -0.229 nan 8.240 nan 0.000 0.504 46 P HA 0.108 nan 4.420 nan 0.000 0.231 46 P C -0.157 177.223 177.300 0.133 0.000 1.158 46 P CA 0.974 64.195 63.100 0.202 0.000 0.763 46 P CB -0.006 31.764 31.700 0.117 0.000 0.805 47 D N 0.140 120.630 120.400 0.151 0.000 2.443 47 D HA 0.066 4.706 4.640 -0.000 0.000 0.281 47 D C 0.546 176.948 176.300 0.169 0.000 1.210 47 D CA -0.757 53.268 54.000 0.043 0.000 0.875 47 D CB -0.037 40.821 40.800 0.096 0.000 1.125 47 D HN 0.115 nan 8.370 nan 0.000 0.503 48 W N 3.255 124.654 121.300 0.165 0.000 3.278 48 W HA 0.374 5.034 4.660 -0.000 0.000 0.308 48 W C -0.637 176.026 176.519 0.240 0.000 1.253 48 W CA -0.478 56.980 57.345 0.188 0.000 1.759 48 W CB 0.069 29.586 29.460 0.094 0.000 1.093 48 W HN 0.185 nan 8.180 nan 0.000 0.648 49 L N 1.860 122.951 121.223 -0.220 0.000 2.528 49 L HA 0.529 4.869 4.340 -0.000 0.000 0.267 49 L C -1.054 175.575 176.870 -0.402 0.000 0.961 49 L CA -1.062 53.649 54.840 -0.215 0.000 0.866 49 L CB 1.613 43.480 42.059 -0.321 0.000 1.248 49 L HN -0.033 nan 8.230 nan 0.000 0.404 50 K N 3.736 123.784 120.400 -0.586 0.000 2.422 50 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 50 K C -1.238 175.101 176.600 -0.436 0.000 0.933 50 K CA -0.699 55.248 56.287 -0.566 0.000 0.798 50 K CB 2.455 34.470 32.500 -0.807 0.000 1.238 50 K HN 0.471 nan 8.250 nan 0.000 0.428 51 V N 0.913 120.668 119.914 -0.265 0.000 3.159 51 V HA 0.074 4.193 4.120 -0.000 0.000 0.234 51 V C -0.544 175.482 176.094 -0.114 0.000 1.313 51 V CA 0.716 62.907 62.300 -0.180 0.000 1.271 51 V CB 0.343 32.074 31.823 -0.153 0.000 1.053 51 V HN 1.104 nan 8.190 nan 0.000 0.476 52 D N 0.952 121.292 120.400 -0.099 0.000 3.992 52 D HA -0.127 4.513 4.640 -0.000 0.000 0.250 52 D C 0.679 176.949 176.300 -0.050 0.000 1.040 52 D CA 0.706 54.673 54.000 -0.054 0.000 1.125 52 D CB -0.677 40.111 40.800 -0.020 0.000 0.900 52 D HN 0.460 nan 8.370 nan 0.000 0.410 53 V N 0.798 120.671 119.914 -0.068 0.000 2.688 53 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 53 V C 2.126 178.189 176.094 -0.052 0.000 1.084 53 V CA 2.219 64.471 62.300 -0.082 0.000 1.103 53 V CB -0.344 31.426 31.823 -0.088 0.000 0.688 53 V HN 0.448 nan 8.190 nan 0.000 0.480 54 E N 1.073 121.259 120.200 -0.024 0.000 2.033 54 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 54 E C 2.382 179.004 176.600 0.037 0.000 0.979 54 E CA 1.259 57.657 56.400 -0.004 0.000 0.802 54 E CB -0.416 29.280 29.700 -0.007 0.000 0.763 54 E HN 0.409 nan 8.360 nan 0.000 0.449 55 R N 0.307 120.846 120.500 0.064 0.000 2.066 55 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 55 R C 2.268 178.714 176.300 0.242 0.000 1.131 55 R CA 1.177 57.365 56.100 0.148 0.000 0.955 55 R CB -0.968 29.438 30.300 0.177 0.000 0.851 55 R HN 0.304 nan 8.270 nan 0.000 0.432 56 A N 1.467 124.385 122.820 0.164 0.000 1.915 56 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 56 A C 2.171 179.825 177.584 0.117 0.000 1.198 56 A CA 1.887 54.007 52.037 0.138 0.000 0.647 56 A CB -0.568 18.422 19.000 -0.017 0.000 0.825 56 A HN 0.319 nan 8.150 nan 0.000 0.456 57 R N -2.535 117.985 120.500 0.033 0.000 2.237 57 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 57 R C 2.019 178.325 176.300 0.011 0.000 1.080 57 R CA 1.233 57.330 56.100 -0.005 0.000 0.995 57 R CB -0.359 29.919 30.300 -0.036 0.000 0.875 57 R HN 0.825 nan 8.270 nan 0.000 0.462 58 Y N -0.258 119.994 120.300 -0.080 0.000 2.184 58 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 58 Y C 1.583 177.336 175.900 -0.245 0.000 1.129 58 Y CA 1.245 59.212 58.100 -0.222 0.000 1.144 58 Y CB -0.278 37.949 38.460 -0.389 0.000 0.995 58 Y HN -0.035 nan 8.280 nan 0.000 0.513 59 W N 0.777 121.975 121.300 -0.170 0.000 2.342 59 W HA -0.173 4.487 4.660 -0.000 0.000 0.297 59 W C 2.056 178.451 176.519 -0.208 0.000 1.213 59 W CA 1.209 58.415 57.345 -0.232 0.000 1.251 59 W CB -0.526 28.925 29.460 -0.015 0.000 1.136 59 W HN 0.072 nan 8.180 nan 0.000 0.526 60 L N 0.591 121.849 121.223 0.058 0.000 2.450 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.224 60 L C 2.225 179.069 176.870 -0.043 0.000 1.149 60 L CA 1.376 56.240 54.840 0.040 0.000 0.816 60 L CB -0.751 41.348 42.059 0.066 0.000 0.932 60 L HN 0.026 nan 8.230 nan 0.000 0.449 61 S N -1.617 113.979 115.700 -0.173 0.000 2.556 61 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 61 S C 1.135 175.600 174.600 -0.226 0.000 0.970 61 S CA 0.208 58.299 58.200 -0.181 0.000 0.912 61 S CB 0.294 63.374 63.200 -0.199 0.000 0.790 61 S HN 0.241 nan 8.310 nan 0.000 0.504 62 V N -3.565 116.195 119.914 -0.256 0.000 3.398 62 V HA 0.760 4.880 4.120 -0.000 0.000 0.298 62 V C 1.271 177.341 176.094 -0.039 0.000 1.496 62 V CA 0.035 62.220 62.300 -0.192 0.000 1.044 62 V CB -0.282 31.323 31.823 -0.363 0.000 0.880 62 V HN 0.586 nan 8.190 nan 0.000 0.443 63 G N 0.265 109.066 108.800 0.001 0.000 2.318 63 G HA2 0.078 4.038 3.960 -0.000 0.000 0.172 63 G HA3 0.078 4.038 3.960 -0.000 0.000 0.172 63 G C 0.419 175.363 174.900 0.074 0.000 1.002 63 G CA 0.011 45.136 45.100 0.041 0.000 0.697 63 G HN 1.393 nan 8.290 nan 0.000 0.483 64 A N 0.257 123.150 122.820 0.121 0.000 2.522 64 A HA 0.600 4.920 4.320 -0.000 0.000 0.256 64 A C 0.329 177.960 177.584 0.079 0.000 1.086 64 A CA 0.760 52.866 52.037 0.116 0.000 0.763 64 A CB 0.390 19.504 19.000 0.189 0.000 1.024 64 A HN 0.413 nan 8.150 nan 0.000 0.502 65 Q N 3.163 122.993 119.800 0.050 0.000 2.340 65 Q HA 0.416 4.756 4.340 -0.000 0.000 0.259 65 Q C -2.413 173.608 176.000 0.035 0.000 0.964 65 Q CA -1.876 53.952 55.803 0.042 0.000 0.900 65 Q CB 1.797 30.550 28.738 0.025 0.000 1.228 65 Q HN 0.553 nan 8.270 nan 0.000 0.449 66 P HA 0.073 nan 4.420 nan 0.000 0.279 66 P C -0.487 176.823 177.300 0.017 0.000 1.239 66 P CA -0.359 62.766 63.100 0.042 0.000 0.789 66 P CB 1.091 32.846 31.700 0.092 0.000 0.933 67 T N 1.908 116.461 114.554 -0.002 0.000 2.855 67 T HA -0.026 4.324 4.350 -0.000 0.000 0.322 67 T C 1.385 176.073 174.700 -0.019 0.000 1.088 67 T CA 0.264 62.354 62.100 -0.016 0.000 1.104 67 T CB -0.015 68.835 68.868 -0.030 0.000 0.996 67 T HN 0.413 nan 8.240 nan 0.000 0.549 68 D N 1.457 121.841 120.400 -0.027 0.000 2.117 68 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 68 D C 2.144 178.416 176.300 -0.045 0.000 0.987 68 D CA 1.447 55.428 54.000 -0.032 0.000 0.829 68 D CB -0.137 40.643 40.800 -0.033 0.000 0.961 68 D HN 0.518 nan 8.370 nan 0.000 0.460 69 T N 0.768 115.284 114.554 -0.063 0.000 2.821 69 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 69 T C 1.998 176.624 174.700 -0.124 0.000 1.046 69 T CA 1.163 63.202 62.100 -0.102 0.000 1.139 69 T CB -0.087 68.705 68.868 -0.127 0.000 0.871 69 T HN 0.161 nan 8.240 nan 0.000 0.454 70 A N 1.665 124.432 122.820 -0.089 0.000 1.930 70 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 70 A C 2.279 179.848 177.584 -0.023 0.000 1.175 70 A CA 1.442 53.435 52.037 -0.074 0.000 0.627 70 A CB -0.515 18.458 19.000 -0.045 0.000 0.815 70 A HN 0.402 nan 8.150 nan 0.000 0.443 71 R N -0.342 120.167 120.500 0.015 0.000 2.115 71 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 71 R C 2.325 178.685 176.300 0.100 0.000 1.111 71 R CA 1.409 57.571 56.100 0.103 0.000 0.976 71 R CB -0.248 30.086 30.300 0.057 0.000 0.870 71 R HN 0.584 nan 8.270 nan 0.000 0.445 72 R N 0.655 121.157 120.500 0.003 0.000 2.082 72 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 72 R C 2.298 178.585 176.300 -0.021 0.000 1.140 72 R CA 1.952 58.043 56.100 -0.015 0.000 0.920 72 R CB -0.568 29.692 30.300 -0.066 0.000 0.828 72 R HN 0.209 nan 8.270 nan 0.000 0.430 73 L N 0.649 121.806 121.223 -0.110 0.000 1.978 73 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 73 L C 2.608 179.434 176.870 -0.074 0.000 1.075 73 L CA 1.184 55.940 54.840 -0.140 0.000 0.767 73 L CB -0.811 41.093 42.059 -0.257 0.000 0.890 73 L HN 0.277 nan 8.230 nan 0.000 0.434 74 L N -0.111 121.081 121.223 -0.051 0.000 2.103 74 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 74 L C 2.796 179.626 176.870 -0.066 0.000 1.080 74 L CA 1.838 56.638 54.840 -0.067 0.000 0.764 74 L CB -0.707 41.336 42.059 -0.027 0.000 0.890 74 L HN 0.215 nan 8.230 nan 0.000 0.435 75 R N -1.129 119.450 120.500 0.131 0.000 2.093 75 R HA -0.163 4.177 4.340 -0.000 0.000 0.224 75 R C 2.238 178.587 176.300 0.081 0.000 1.101 75 R CA 1.211 57.461 56.100 0.250 0.000 0.979 75 R CB -0.183 30.322 30.300 0.343 0.000 0.877 75 R HN 0.495 nan 8.270 nan 0.000 0.441 76 Q N -0.197 119.619 119.800 0.027 0.000 2.443 76 Q HA -0.079 4.261 4.340 -0.000 0.000 0.213 76 Q C 0.227 176.198 176.000 -0.048 0.000 0.982 76 Q CA 1.333 57.133 55.803 -0.005 0.000 0.894 76 Q CB 0.129 28.860 28.738 -0.012 0.000 0.947 76 Q HN 0.382 nan 8.270 nan 0.000 0.480 77 A N -0.349 122.426 122.820 -0.075 0.000 2.827 77 A HA 0.469 4.789 4.320 -0.000 0.000 0.300 77 A C 0.819 178.345 177.584 -0.097 0.000 1.237 77 A CA 0.143 52.119 52.037 -0.103 0.000 0.964 77 A CB -0.351 18.568 19.000 -0.136 0.000 1.143 77 A HN 0.402 nan 8.150 nan 0.000 0.554 78 G N -0.661 108.103 108.800 -0.060 0.000 2.422 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.301 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.301 78 G C 0.829 175.658 174.900 -0.119 0.000 0.981 78 G CA 0.600 45.670 45.100 -0.051 0.000 0.994 78 G HN 0.757 nan 8.290 nan 0.000 0.514 79 V N -1.399 118.359 119.914 -0.259 0.000 2.667 79 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 79 V C 2.205 178.009 176.094 -0.482 0.000 1.065 79 V CA 2.222 64.242 62.300 -0.467 0.000 1.083 79 V CB -0.451 30.880 31.823 -0.820 0.000 0.692 79 V HN 0.532 nan 8.190 nan 0.000 0.468 80 F N -0.845 119.096 119.950 -0.014 0.000 2.717 80 F HA 0.302 4.829 4.527 -0.000 0.000 0.295 80 F C 1.372 177.165 175.800 -0.012 0.000 1.117 80 F CA -0.420 57.573 58.000 -0.012 0.000 1.361 80 F CB 0.074 39.066 39.000 -0.014 0.000 1.112 80 F HN -0.107 nan 8.300 nan 0.000 0.594 81 R N 2.897 123.476 120.500 0.131 0.000 2.585 81 R HA 0.003 4.343 4.340 -0.000 0.000 0.275 81 R C 0.024 176.355 176.300 0.051 0.000 1.018 81 R CA 0.301 56.447 56.100 0.077 0.000 1.072 81 R CB 0.258 30.582 30.300 0.041 0.000 0.953 81 R HN 0.349 nan 8.270 nan 0.000 0.419 82 Q N 2.728 122.554 119.800 0.044 0.000 3.075 82 Q HA 0.160 4.500 4.340 -0.000 0.000 0.318 82 Q C -1.106 174.905 176.000 0.019 0.000 0.907 82 Q CA -0.387 55.434 55.803 0.030 0.000 0.882 82 Q CB 0.991 29.751 28.738 0.037 0.000 1.386 82 Q HN 0.628 nan 8.270 nan 0.000 0.408 83 E N 1.597 121.805 120.200 0.013 0.000 2.860 83 E HA 0.302 4.652 4.350 -0.000 0.000 0.318 83 E C -0.363 176.241 176.600 0.006 0.000 1.481 83 E CA 0.082 56.487 56.400 0.009 0.000 1.613 83 E CB 0.072 29.775 29.700 0.006 0.000 1.279 83 E HN 0.631 nan 8.360 nan 0.000 0.489 84 A N 0.000 122.825 122.820 0.008 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