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 2j02_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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 V N 1.947 121.860 119.914 -0.001 0.000 2.686 2 V HA 0.563 4.683 4.120 0.000 0.000 0.295 2 V C -0.371 175.705 176.094 -0.029 0.000 1.055 2 V CA 0.175 62.454 62.300 -0.036 0.000 1.050 2 V CB 0.636 32.426 31.823 -0.055 0.000 0.984 2 V HN 0.799 nan 8.190 nan 0.000 0.482 3 K N 4.941 125.308 120.400 -0.056 0.000 2.480 3 K HA 0.610 4.930 4.320 0.000 0.000 0.258 3 K C -1.756 174.812 176.600 -0.052 0.000 0.990 3 K CA -0.943 55.327 56.287 -0.029 0.000 0.857 3 K CB 2.343 34.839 32.500 -0.007 0.000 1.384 3 K HN 0.493 nan 8.250 nan 0.000 0.446 4 I N 2.682 123.248 120.570 -0.007 0.000 2.382 4 I HA 0.313 4.483 4.170 0.000 0.000 0.285 4 I C -0.268 175.864 176.117 0.025 0.000 1.007 4 I CA -0.154 61.146 61.300 -0.001 0.000 1.142 4 I CB 0.990 39.016 38.000 0.043 0.000 1.289 4 I HN 0.558 nan 8.210 nan 0.000 0.453 5 R N 4.517 125.033 120.500 0.027 0.000 2.810 5 R HA 0.805 5.145 4.340 0.000 0.000 0.266 5 R C -1.709 174.646 176.300 0.093 0.000 1.061 5 R CA -1.063 55.073 56.100 0.060 0.000 0.943 5 R CB 0.959 31.293 30.300 0.056 0.000 1.237 5 R HN 0.108 nan 8.270 nan 0.000 0.459 6 L N 0.587 121.901 121.223 0.152 0.000 2.360 6 L HA 0.721 5.061 4.340 0.000 0.000 0.271 6 L C -0.326 176.688 176.870 0.241 0.000 1.057 6 L CA -0.360 54.637 54.840 0.262 0.000 0.803 6 L CB 1.652 43.958 42.059 0.412 0.000 1.207 6 L HN 0.894 nan 8.230 nan 0.000 0.445 7 A N 2.372 125.322 122.820 0.216 0.000 2.357 7 A HA 0.623 4.943 4.320 0.000 0.000 0.295 7 A C -0.200 177.241 177.584 -0.240 0.000 1.121 7 A CA -0.701 51.333 52.037 -0.005 0.000 0.742 7 A CB 0.709 19.722 19.000 0.020 0.000 1.181 7 A HN 0.660 nan 8.150 nan 0.000 0.454 8 R N 1.109 121.304 120.500 -0.509 0.000 2.756 8 R HA 0.472 4.812 4.340 0.000 0.000 0.264 8 R C -0.951 174.925 176.300 -0.707 0.000 1.026 8 R CA 1.035 56.694 56.100 -0.735 0.000 1.121 8 R CB 0.219 30.157 30.300 -0.603 0.000 0.999 8 R HN 0.643 nan 8.270 nan 0.000 0.449 9 F N -0.494 119.318 119.950 -0.229 0.000 3.698 9 F HA 0.402 4.929 4.527 0.000 0.000 0.330 9 F C 0.934 176.685 175.800 -0.082 0.000 1.176 9 F CA 0.285 58.225 58.000 -0.101 0.000 0.899 9 F CB -0.018 38.956 39.000 -0.043 0.000 1.645 9 F HN 0.770 nan 8.300 nan 0.000 0.522 10 G N 0.712 109.619 108.800 0.178 0.000 2.578 10 G HA2 -0.100 3.860 3.960 0.000 0.000 0.275 10 G HA3 -0.100 3.860 3.960 0.000 0.000 0.275 10 G C -0.280 174.628 174.900 0.013 0.000 1.271 10 G CA -0.041 45.059 45.100 0.000 0.000 0.941 10 G HN 0.860 nan 8.290 nan 0.000 0.564 11 S N -0.611 115.094 115.700 0.008 0.000 2.753 11 S HA 0.632 5.102 4.470 0.000 0.000 0.302 11 S C 0.392 174.988 174.600 -0.008 0.000 1.104 11 S CA -0.152 58.046 58.200 -0.004 0.000 0.968 11 S CB 1.459 64.656 63.200 -0.005 0.000 1.278 11 S HN 0.854 nan 8.310 nan 0.000 0.549 12 K N 0.200 120.572 120.400 -0.046 0.000 2.168 12 K HA 0.084 4.404 4.320 0.000 0.000 0.258 12 K C -0.519 176.061 176.600 -0.032 0.000 1.010 12 K CA -0.067 56.145 56.287 -0.125 0.000 0.929 12 K CB 0.026 32.376 32.500 -0.250 0.000 0.998 12 K HN 0.652 nan 8.250 nan 0.000 0.479 13 H N 0.329 119.413 119.070 0.023 0.000 2.636 13 H HA -0.228 4.329 4.556 0.000 0.000 0.312 13 H C -0.874 174.479 175.328 0.042 0.000 1.106 13 H CA 1.316 57.380 56.048 0.027 0.000 1.139 13 H CB -1.352 28.421 29.762 0.019 0.000 1.423 13 H HN 0.633 nan 8.280 nan 0.000 0.407 14 N N -0.710 118.085 118.700 0.159 0.000 2.805 14 N HA 0.176 4.916 4.740 0.000 0.000 0.216 14 N C -3.004 172.635 175.510 0.215 0.000 1.447 14 N CA -1.002 52.151 53.050 0.172 0.000 0.785 14 N CB 0.955 39.543 38.487 0.168 0.000 1.458 14 N HN -0.099 nan 8.380 nan 0.000 0.547 15 P HA 0.202 nan 4.420 nan 0.000 0.270 15 P C -0.968 176.438 177.300 0.177 0.000 1.227 15 P CA 0.498 63.681 63.100 0.139 0.000 0.788 15 P CB 0.355 32.204 31.700 0.248 0.000 0.926 16 H N -0.969 118.115 119.070 0.024 0.000 3.361 16 H HA 0.238 4.794 4.556 0.000 0.000 0.386 16 H C -0.858 174.542 175.328 0.119 0.000 1.599 16 H CA -0.240 55.869 56.048 0.101 0.000 1.641 16 H CB -0.607 29.198 29.762 0.071 0.000 2.241 16 H HN 0.257 nan 8.280 nan 0.000 0.639 17 Y N 0.974 121.356 120.300 0.137 0.000 2.240 17 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 17 Y C 0.856 176.950 175.900 0.323 0.000 1.326 17 Y CA -0.387 57.847 58.100 0.222 0.000 1.569 17 Y CB 0.728 39.272 38.460 0.141 0.000 1.426 17 Y HN 0.358 nan 8.280 nan 0.000 0.587 18 R N 1.481 122.258 120.500 0.462 0.000 2.539 18 R HA 0.341 4.681 4.340 0.000 0.000 0.295 18 R C -1.710 174.704 176.300 0.191 0.000 1.138 18 R CA -0.605 55.686 56.100 0.318 0.000 0.936 18 R CB 0.340 30.831 30.300 0.319 0.000 1.182 18 R HN 0.502 nan 8.270 nan 0.000 0.459 19 I N 4.978 125.638 120.570 0.150 0.000 2.792 19 I HA -0.004 4.166 4.170 0.000 0.000 0.284 19 I C 0.295 176.396 176.117 -0.028 0.000 1.166 19 I CA 0.714 62.056 61.300 0.070 0.000 1.375 19 I CB -0.183 37.834 38.000 0.027 0.000 1.421 19 I HN 0.297 nan 8.210 nan 0.000 0.544 20 V N 7.555 127.447 119.914 -0.038 0.000 3.181 20 V HA 0.627 4.747 4.120 0.000 0.000 0.308 20 V C -0.993 175.049 176.094 -0.088 0.000 1.214 20 V CA -0.751 61.474 62.300 -0.125 0.000 1.053 20 V CB 3.119 34.774 31.823 -0.280 0.000 1.069 20 V HN 0.465 nan 8.190 nan 0.000 0.441 21 V N 2.129 121.955 119.914 -0.146 0.000 2.378 21 V HA 0.974 5.094 4.120 0.000 0.000 0.288 21 V C -0.415 175.553 176.094 -0.210 0.000 1.016 21 V CA 0.624 62.776 62.300 -0.248 0.000 0.840 21 V CB 1.042 32.504 31.823 -0.602 0.000 0.994 21 V HN 1.261 nan 8.190 nan 0.000 0.431 22 T N 1.132 115.606 114.554 -0.134 0.000 2.838 22 T HA 0.472 4.822 4.350 0.000 0.000 0.292 22 T C -0.754 173.896 174.700 -0.083 0.000 1.113 22 T CA -0.538 61.516 62.100 -0.076 0.000 1.008 22 T CB 1.871 70.748 68.868 0.014 0.000 1.259 22 T HN 0.860 nan 8.240 nan 0.000 0.520 23 D N -0.059 120.310 120.400 -0.052 0.000 2.350 23 D HA 0.360 5.000 4.640 0.000 0.000 0.249 23 D C 1.574 177.864 176.300 -0.018 0.000 1.119 23 D CA 0.201 54.179 54.000 -0.037 0.000 0.886 23 D CB 1.724 42.512 40.800 -0.021 0.000 1.195 23 D HN 0.752 nan 8.370 nan 0.000 0.437 24 A N 5.818 128.630 122.820 -0.013 0.000 1.896 24 A HA -0.287 4.033 4.320 0.000 0.000 0.220 24 A C 2.150 179.735 177.584 0.001 0.000 1.206 24 A CA 1.714 53.749 52.037 -0.003 0.000 0.647 24 A CB -0.443 18.558 19.000 0.002 0.000 0.828 24 A HN 0.807 nan 8.150 nan 0.000 0.455 25 R N -0.471 120.029 120.500 -0.000 0.000 2.133 25 R HA -0.118 4.222 4.340 0.000 0.000 0.247 25 R C 0.845 177.145 176.300 0.000 0.000 1.151 25 R CA 1.051 57.151 56.100 0.001 0.000 0.971 25 R CB -0.388 29.912 30.300 0.001 0.000 0.866 25 R HN 0.505 nan 8.270 nan 0.000 0.447 26 R N 2.183 122.682 120.500 -0.000 0.000 2.817 26 R HA -0.042 4.298 4.340 0.000 0.000 0.264 26 R C 0.557 176.858 176.300 0.002 0.000 1.009 26 R CA 0.211 56.312 56.100 0.001 0.000 1.133 26 R CB 0.283 30.586 30.300 0.005 0.000 1.013 26 R HN 0.112 nan 8.270 nan 0.000 0.453 27 K N 2.421 122.819 120.400 -0.003 0.000 2.156 27 K HA -0.024 4.297 4.320 0.000 0.000 0.242 27 K C 0.826 177.421 176.600 -0.007 0.000 1.033 27 K CA -0.107 56.175 56.287 -0.008 0.000 0.878 27 K CB 0.427 32.917 32.500 -0.017 0.000 1.057 27 K HN 0.587 nan 8.250 nan 0.000 0.505 28 R N 0.402 120.891 120.500 -0.018 0.000 2.147 28 R HA -0.187 4.153 4.340 0.000 0.000 0.225 28 R C 0.735 177.006 176.300 -0.050 0.000 1.120 28 R CA 2.426 58.510 56.100 -0.026 0.000 0.891 28 R CB -0.508 29.767 30.300 -0.042 0.000 0.822 28 R HN 0.690 nan 8.270 nan 0.000 0.433 29 D N 0.508 120.844 120.400 -0.107 0.000 2.346 29 D HA 0.094 4.734 4.640 0.000 0.000 0.248 29 D C 0.518 176.785 176.300 -0.055 0.000 1.173 29 D CA 0.717 54.615 54.000 -0.169 0.000 0.878 29 D CB -0.166 40.474 40.800 -0.266 0.000 0.919 29 D HN 0.468 nan 8.370 nan 0.000 0.513 30 G N 0.463 109.259 108.800 -0.008 0.000 2.418 30 G HA2 -0.061 3.899 3.960 0.000 0.000 0.276 30 G HA3 -0.061 3.899 3.960 0.000 0.000 0.276 30 G C 0.138 175.061 174.900 0.039 0.000 1.442 30 G CA -0.540 44.566 45.100 0.010 0.000 1.066 30 G HN 0.165 nan 8.290 nan 0.000 0.553 31 K N 0.262 120.663 120.400 0.002 0.000 2.253 31 K HA 0.326 4.647 4.320 0.000 0.000 0.277 31 K C -0.565 176.032 176.600 -0.004 0.000 1.053 31 K CA -0.614 55.633 56.287 -0.066 0.000 0.892 31 K CB 0.387 32.835 32.500 -0.086 0.000 1.102 31 K HN 0.490 nan 8.250 nan 0.000 0.469 32 Y N 2.700 123.015 120.300 0.026 0.000 2.299 32 Y HA 0.182 4.732 4.550 0.000 0.000 0.335 32 Y C 0.975 176.861 175.900 -0.024 0.000 1.287 32 Y CA -1.083 57.016 58.100 -0.000 0.000 1.424 32 Y CB 0.263 38.739 38.460 0.026 0.000 1.326 32 Y HN 0.317 nan 8.280 nan 0.000 0.567 33 I N -0.263 120.390 120.570 0.138 0.000 2.852 33 I HA 0.128 4.298 4.170 0.000 0.000 0.264 33 I C 0.275 176.466 176.117 0.124 0.000 1.179 33 I CA 0.824 62.140 61.300 0.027 0.000 1.480 33 I CB -0.935 36.956 38.000 -0.182 0.000 1.111 33 I HN 0.900 nan 8.210 nan 0.000 0.441 34 E N 0.899 121.219 120.200 0.200 0.000 2.935 34 E HA 0.096 4.446 4.350 0.000 0.000 0.321 34 E C -1.025 175.633 176.600 0.098 0.000 1.070 34 E CA -0.464 56.085 56.400 0.249 0.000 0.882 34 E CB 1.707 31.590 29.700 0.305 0.000 1.224 34 E HN 0.042 nan 8.360 nan 0.000 0.445 35 K N 4.168 124.595 120.400 0.046 0.000 2.126 35 K HA 0.436 4.756 4.320 0.000 0.000 0.257 35 K C 0.796 177.384 176.600 -0.020 0.000 1.007 35 K CA 0.019 56.207 56.287 -0.166 0.000 0.928 35 K CB 0.561 32.940 32.500 -0.202 0.000 1.013 35 K HN 0.567 nan 8.250 nan 0.000 0.473 36 I N -1.675 118.866 120.570 -0.048 0.000 4.665 36 I HA 0.422 4.592 4.170 0.000 0.000 0.360 36 I C 0.216 176.282 176.117 -0.086 0.000 1.259 36 I CA -0.590 60.699 61.300 -0.019 0.000 1.301 36 I CB 1.085 39.105 38.000 0.034 0.000 1.746 36 I HN 0.699 nan 8.210 nan 0.000 0.598 37 G N 1.429 110.163 108.800 -0.110 0.000 2.313 37 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 37 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 37 G C -2.162 172.682 174.900 -0.094 0.000 1.356 37 G CA -0.349 44.612 45.100 -0.231 0.000 0.833 37 G HN 0.288 nan 8.290 nan 0.000 0.552 38 Y N -1.526 118.816 120.300 0.071 0.000 2.581 38 Y HA 0.880 5.430 4.550 0.000 0.000 0.345 38 Y C -1.258 174.786 175.900 0.241 0.000 1.036 38 Y CA -2.521 55.664 58.100 0.142 0.000 1.042 38 Y CB 1.885 40.410 38.460 0.108 0.000 1.289 38 Y HN 1.109 nan 8.280 nan 0.000 0.471 39 Y N 1.593 122.122 120.300 0.381 0.000 2.441 39 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 39 Y C -2.155 173.932 175.900 0.310 0.000 1.061 39 Y CA -2.139 56.146 58.100 0.308 0.000 1.032 39 Y CB 2.058 40.634 38.460 0.193 0.000 1.266 39 Y HN 0.825 nan 8.280 nan 0.000 0.441 40 D N 8.499 129.043 120.400 0.240 0.000 2.472 40 D HA 0.369 5.010 4.640 0.000 0.000 0.234 40 D C -2.591 173.565 176.300 -0.240 0.000 1.088 40 D CA -2.542 51.346 54.000 -0.187 0.000 0.882 40 D CB 1.693 42.432 40.800 -0.102 0.000 1.037 40 D HN 0.377 nan 8.370 nan 0.000 0.520 41 P HA 0.085 nan 4.420 nan 0.000 0.262 41 P C -0.001 177.210 177.300 -0.148 0.000 1.647 41 P CA 0.134 63.049 63.100 -0.308 0.000 0.865 41 P CB 0.013 31.467 31.700 -0.409 0.000 1.834 42 R N -0.436 119.970 120.500 -0.157 0.000 2.359 42 R HA 0.054 4.394 4.340 0.000 0.000 0.242 42 R C -0.088 176.096 176.300 -0.194 0.000 0.809 42 R CA -0.447 55.558 56.100 -0.157 0.000 1.067 42 R CB 0.059 30.290 30.300 -0.114 0.000 1.693 42 R HN -0.066 nan 8.270 nan 0.000 0.451 43 K N 1.193 121.460 120.400 -0.222 0.000 3.490 43 K HA -0.178 4.142 4.320 0.000 0.000 0.273 43 K C 0.814 177.368 176.600 -0.077 0.000 0.916 43 K CA 1.277 57.420 56.287 -0.240 0.000 0.718 43 K CB -2.043 30.047 32.500 -0.682 0.000 1.477 43 K HN 0.523 nan 8.250 nan 0.000 0.452 44 T N -4.396 110.154 114.554 -0.006 0.000 3.023 44 T HA -0.027 4.323 4.350 0.000 0.000 0.266 44 T C 0.877 175.617 174.700 0.068 0.000 1.093 44 T CA 0.847 62.963 62.100 0.027 0.000 1.129 44 T CB 0.205 69.109 68.868 0.058 0.000 0.899 44 T HN 0.260 nan 8.240 nan 0.000 0.491 45 T N 3.164 117.790 114.554 0.119 0.000 2.888 45 T HA 0.446 4.796 4.350 0.000 0.000 0.284 45 T C -1.834 173.001 174.700 0.225 0.000 1.017 45 T CA -1.595 60.594 62.100 0.150 0.000 1.022 45 T CB 2.107 71.069 68.868 0.156 0.000 1.013 45 T HN -0.048 nan 8.240 nan 0.000 0.465 46 P HA -0.000 nan 4.420 nan 0.000 0.225 46 P C -0.199 177.304 177.300 0.339 0.000 1.148 46 P CA 0.848 64.097 63.100 0.247 0.000 0.779 46 P CB 0.349 32.140 31.700 0.152 0.000 0.780 47 D N 0.314 120.883 120.400 0.280 0.000 2.514 47 D HA 0.049 4.689 4.640 0.000 0.000 0.267 47 D C 1.066 177.562 176.300 0.327 0.000 1.165 47 D CA -0.406 53.728 54.000 0.223 0.000 0.958 47 D CB -0.065 40.846 40.800 0.185 0.000 0.992 47 D HN 0.342 nan 8.370 nan 0.000 0.506 48 W N 0.889 122.304 121.300 0.192 0.000 2.539 48 W HA 0.149 4.809 4.660 0.000 0.000 0.281 48 W C 0.171 176.896 176.519 0.344 0.000 1.220 48 W CA -0.075 57.415 57.345 0.242 0.000 1.332 48 W CB -0.444 29.133 29.460 0.194 0.000 1.095 48 W HN 0.067 nan 8.180 nan 0.000 0.571 49 L N 1.858 122.844 121.223 -0.396 0.000 2.334 49 L HA 0.688 5.028 4.340 0.000 0.000 0.270 49 L C -0.420 176.256 176.870 -0.322 0.000 1.018 49 L CA -0.889 53.728 54.840 -0.372 0.000 0.811 49 L CB 1.438 42.993 42.059 -0.841 0.000 1.271 49 L HN -0.121 nan 8.230 nan 0.000 0.443 50 K N 2.671 122.853 120.400 -0.363 0.000 2.609 50 K HA 0.461 4.781 4.320 0.000 0.000 0.261 50 K C -2.466 173.895 176.600 -0.400 0.000 0.945 50 K CA -0.374 55.649 56.287 -0.440 0.000 0.898 50 K CB 1.264 33.320 32.500 -0.740 0.000 1.349 50 K HN 0.415 nan 8.250 nan 0.000 0.420 51 V N 3.629 123.378 119.914 -0.274 0.000 2.610 51 V HA 0.171 4.291 4.120 0.000 0.000 0.298 51 V C -0.775 175.233 176.094 -0.143 0.000 1.067 51 V CA -1.045 61.137 62.300 -0.197 0.000 0.894 51 V CB 1.691 33.422 31.823 -0.153 0.000 1.015 51 V HN 0.764 nan 8.190 nan 0.000 0.432 52 D N 4.032 124.363 120.400 -0.115 0.000 2.363 52 D HA 0.082 4.722 4.640 0.000 0.000 0.263 52 D C 1.156 177.418 176.300 -0.062 0.000 1.258 52 D CA 0.330 54.284 54.000 -0.076 0.000 0.907 52 D CB 1.919 42.691 40.800 -0.047 0.000 1.107 52 D HN 0.416 nan 8.370 nan 0.000 0.495 53 V N 2.723 122.592 119.914 -0.074 0.000 2.283 53 V HA -0.115 4.006 4.120 0.000 0.000 0.243 53 V C 2.033 178.090 176.094 -0.061 0.000 1.039 53 V CA 0.859 63.110 62.300 -0.081 0.000 1.016 53 V CB -0.635 31.131 31.823 -0.095 0.000 0.650 53 V HN 0.413 nan 8.190 nan 0.000 0.449 54 E N 0.722 120.889 120.200 -0.054 0.000 2.136 54 E HA -0.261 4.090 4.350 0.000 0.000 0.208 54 E C 2.417 178.997 176.600 -0.032 0.000 1.035 54 E CA 2.140 58.513 56.400 -0.045 0.000 0.838 54 E CB -0.394 29.276 29.700 -0.050 0.000 0.748 54 E HN 0.579 nan 8.360 nan 0.000 0.459 55 R N -0.026 120.458 120.500 -0.028 0.000 2.064 55 R HA -0.020 4.320 4.340 0.000 0.000 0.228 55 R C 2.360 178.715 176.300 0.091 0.000 1.144 55 R CA 1.225 57.324 56.100 -0.002 0.000 0.932 55 R CB -1.093 29.234 30.300 0.045 0.000 0.833 55 R HN 0.194 nan 8.270 nan 0.000 0.429 56 A N 1.832 124.706 122.820 0.089 0.000 2.032 56 A HA -0.175 4.145 4.320 0.000 0.000 0.221 56 A C 2.233 179.839 177.584 0.036 0.000 1.165 56 A CA 1.251 53.348 52.037 0.100 0.000 0.645 56 A CB -0.342 18.657 19.000 -0.001 0.000 0.807 56 A HN 0.163 nan 8.150 nan 0.000 0.453 57 R N -1.863 118.623 120.500 -0.023 0.000 2.066 57 R HA -0.137 4.203 4.340 0.000 0.000 0.232 57 R C 2.083 178.365 176.300 -0.030 0.000 1.131 57 R CA 1.678 57.740 56.100 -0.064 0.000 0.955 57 R CB -0.985 29.273 30.300 -0.070 0.000 0.851 57 R HN 0.735 nan 8.270 nan 0.000 0.432 58 Y N 0.245 120.448 120.300 -0.163 0.000 2.036 58 Y HA -0.279 4.271 4.550 0.000 0.000 0.273 58 Y C 2.089 177.855 175.900 -0.224 0.000 1.135 58 Y CA 1.679 59.620 58.100 -0.264 0.000 1.106 58 Y CB -0.873 37.318 38.460 -0.448 0.000 0.976 58 Y HN 0.028 nan 8.280 nan 0.000 0.483 59 W N 0.372 121.808 121.300 0.226 0.000 2.361 59 W HA -0.261 4.399 4.660 0.000 0.000 0.270 59 W C 2.083 178.580 176.519 -0.037 0.000 1.210 59 W CA 0.946 58.353 57.345 0.103 0.000 1.174 59 W CB -0.223 29.322 29.460 0.142 0.000 1.131 59 W HN 0.218 nan 8.180 nan 0.000 0.575 60 L N -0.604 120.690 121.223 0.118 0.000 2.253 60 L HA -0.109 4.231 4.340 0.000 0.000 0.205 60 L C 2.667 179.518 176.870 -0.032 0.000 1.078 60 L CA 1.155 56.030 54.840 0.058 0.000 0.805 60 L CB -0.880 41.194 42.059 0.024 0.000 0.963 60 L HN -0.106 nan 8.230 nan 0.000 0.459 61 S N -0.096 115.523 115.700 -0.135 0.000 2.465 61 S HA -0.115 4.355 4.470 0.000 0.000 0.241 61 S C 1.444 175.916 174.600 -0.213 0.000 1.000 61 S CA 1.099 59.190 58.200 -0.182 0.000 0.964 61 S CB -0.644 62.406 63.200 -0.251 0.000 0.763 61 S HN 0.348 nan 8.310 nan 0.000 0.512 62 V N -2.742 117.032 119.914 -0.233 0.000 3.483 62 V HA 0.670 4.790 4.120 0.000 0.000 0.301 62 V C 0.844 176.938 176.094 -0.000 0.000 1.389 62 V CA -0.276 61.929 62.300 -0.159 0.000 1.101 62 V CB -0.954 30.729 31.823 -0.235 0.000 0.971 62 V HN 0.858 nan 8.190 nan 0.000 0.434 63 G N 0.069 108.882 108.800 0.022 0.000 3.399 63 G HA2 0.435 4.395 3.960 0.000 0.000 0.685 63 G HA3 0.435 4.395 3.960 0.000 0.000 0.685 63 G C -0.198 174.760 174.900 0.097 0.000 0.952 63 G CA -0.249 44.884 45.100 0.055 0.000 0.793 63 G HN 2.102 nan 8.290 nan 0.000 0.492 64 A N 3.149 126.025 122.820 0.093 0.000 3.024 64 A HA 0.549 4.869 4.320 0.000 0.000 0.251 64 A C 0.235 177.864 177.584 0.075 0.000 1.267 64 A CA -0.175 51.916 52.037 0.089 0.000 1.050 64 A CB 0.266 19.348 19.000 0.136 0.000 1.400 64 A HN 1.292 nan 8.150 nan 0.000 0.756 65 Q N 1.595 121.431 119.800 0.059 0.000 2.478 65 Q HA 0.082 4.422 4.340 0.000 0.000 0.323 65 Q C -2.343 173.689 176.000 0.054 0.000 1.087 65 Q CA -0.004 55.833 55.803 0.057 0.000 1.056 65 Q CB -0.128 28.634 28.738 0.039 0.000 1.018 65 Q HN 0.582 nan 8.270 nan 0.000 0.387 66 P HA 0.160 nan 4.420 nan 0.000 0.287 66 P C -0.441 176.890 177.300 0.051 0.000 1.270 66 P CA -0.520 62.619 63.100 0.065 0.000 0.844 66 P CB 0.959 32.718 31.700 0.098 0.000 1.068 67 T N 1.721 116.302 114.554 0.045 0.000 2.854 67 T HA -0.052 4.298 4.350 0.000 0.000 0.336 67 T C 1.339 176.057 174.700 0.030 0.000 1.095 67 T CA 0.362 62.484 62.100 0.037 0.000 1.118 67 T CB -0.148 68.745 68.868 0.043 0.000 1.025 67 T HN 0.426 nan 8.240 nan 0.000 0.549 68 D N 1.359 121.770 120.400 0.018 0.000 2.103 68 D HA -0.129 4.511 4.640 0.000 0.000 0.190 68 D C 2.187 178.490 176.300 0.004 0.000 0.997 68 D CA 1.825 55.828 54.000 0.005 0.000 0.833 68 D CB -0.572 40.228 40.800 -0.001 0.000 0.961 68 D HN 0.692 nan 8.370 nan 0.000 0.447 69 T N -0.568 113.991 114.554 0.008 0.000 3.155 69 T HA 0.126 4.476 4.350 0.000 0.000 0.264 69 T C 1.494 176.198 174.700 0.007 0.000 1.160 69 T CA 1.014 63.115 62.100 0.002 0.000 1.075 69 T CB -0.066 68.804 68.868 0.005 0.000 0.921 69 T HN 0.121 nan 8.240 nan 0.000 0.533 70 A N 0.583 123.420 122.820 0.028 0.000 2.044 70 A HA 0.320 4.640 4.320 0.000 0.000 0.213 70 A C 2.425 180.044 177.584 0.057 0.000 1.169 70 A CA 0.326 52.389 52.037 0.043 0.000 0.724 70 A CB -0.354 18.680 19.000 0.057 0.000 0.840 70 A HN 0.481 nan 8.150 nan 0.000 0.463 71 R N -0.341 120.196 120.500 0.062 0.000 2.062 71 R HA -0.069 4.271 4.340 0.000 0.000 0.231 71 R C 2.397 178.739 176.300 0.070 0.000 1.136 71 R CA 1.333 57.493 56.100 0.099 0.000 0.948 71 R CB -0.285 30.021 30.300 0.009 0.000 0.845 71 R HN 0.499 nan 8.270 nan 0.000 0.430 72 R N 0.542 121.042 120.500 0.001 0.000 2.223 72 R HA -0.256 4.085 4.340 0.000 0.000 0.229 72 R C 2.334 178.614 176.300 -0.033 0.000 1.105 72 R CA 2.437 58.520 56.100 -0.028 0.000 0.880 72 R CB -0.872 29.400 30.300 -0.047 0.000 0.853 72 R HN 0.193 nan 8.270 nan 0.000 0.429 73 L N 0.716 121.882 121.223 -0.096 0.000 2.010 73 L HA -0.310 4.030 4.340 0.000 0.000 0.219 73 L C 2.704 179.526 176.870 -0.080 0.000 1.077 73 L CA 1.643 56.384 54.840 -0.165 0.000 0.773 73 L CB -0.699 41.213 42.059 -0.245 0.000 0.892 73 L HN 0.381 nan 8.230 nan 0.000 0.436 74 L N -0.630 120.594 121.223 0.002 0.000 1.963 74 L HA -0.327 4.013 4.340 0.000 0.000 0.220 74 L C 2.932 179.874 176.870 0.120 0.000 1.076 74 L CA 1.760 56.629 54.840 0.047 0.000 0.772 74 L CB -0.570 41.569 42.059 0.133 0.000 0.892 74 L HN 0.319 nan 8.230 nan 0.000 0.435 75 R N 0.122 120.818 120.500 0.327 0.000 2.143 75 R HA -0.333 4.007 4.340 0.000 0.000 0.239 75 R C 2.316 178.689 176.300 0.122 0.000 1.126 75 R CA 2.587 58.896 56.100 0.349 0.000 0.927 75 R CB -0.622 29.750 30.300 0.120 0.000 0.860 75 R HN 0.410 nan 8.270 nan 0.000 0.433 76 Q N -0.371 119.445 119.800 0.028 0.000 2.242 76 Q HA -0.195 4.145 4.340 0.000 0.000 0.211 76 Q C 1.295 177.254 176.000 -0.069 0.000 0.992 76 Q CA 2.107 57.891 55.803 -0.031 0.000 0.889 76 Q CB -0.221 28.472 28.738 -0.075 0.000 0.913 76 Q HN 0.569 nan 8.270 nan 0.000 0.422 77 A N -0.214 122.555 122.820 -0.085 0.000 2.327 77 A HA 0.367 4.687 4.320 0.000 0.000 0.228 77 A C 0.951 178.492 177.584 -0.071 0.000 1.275 77 A CA 0.474 52.441 52.037 -0.117 0.000 0.875 77 A CB -0.668 18.241 19.000 -0.152 0.000 0.925 77 A HN 0.585 nan 8.150 nan 0.000 0.493 78 G N -0.933 107.855 108.800 -0.020 0.000 2.367 78 G HA2 -0.179 3.781 3.960 0.000 0.000 0.295 78 G HA3 -0.179 3.781 3.960 0.000 0.000 0.295 78 G C 0.524 175.405 174.900 -0.031 0.000 1.019 78 G CA 0.291 45.393 45.100 0.004 0.000 1.224 78 G HN 0.634 nan 8.290 nan 0.000 0.510 79 V N -0.621 119.269 119.914 -0.040 0.000 2.825 79 V HA 0.140 4.260 4.120 0.000 0.000 0.246 79 V C 2.207 178.057 176.094 -0.406 0.000 1.068 79 V CA 1.992 64.121 62.300 -0.286 0.000 1.088 79 V CB -0.364 31.151 31.823 -0.514 0.000 0.733 79 V HN 0.503 nan 8.190 nan 0.000 0.468 80 F N -0.402 119.535 119.950 -0.023 0.000 2.505 80 F HA 0.309 4.836 4.527 0.000 0.000 0.289 80 F C 1.384 177.174 175.800 -0.017 0.000 1.101 80 F CA -0.462 57.528 58.000 -0.018 0.000 1.446 80 F CB -0.232 38.759 39.000 -0.016 0.000 1.123 80 F HN -0.141 nan 8.300 nan 0.000 0.564 81 R N 3.147 123.746 120.500 0.165 0.000 2.526 81 R HA -0.116 4.224 4.340 0.000 0.000 0.319 81 R C 1.071 177.398 176.300 0.046 0.000 0.888 81 R CA 0.356 56.505 56.100 0.083 0.000 1.127 81 R CB 0.302 30.633 30.300 0.052 0.000 0.888 81 R HN 0.376 nan 8.270 nan 0.000 0.410 82 Q N 3.532 123.356 119.800 0.040 0.000 2.246 82 Q HA 0.006 4.346 4.340 0.000 0.000 0.222 82 Q C 0.045 176.052 176.000 0.012 0.000 0.851 82 Q CA -0.043 55.772 55.803 0.021 0.000 0.945 82 Q CB 0.538 29.291 28.738 0.025 0.000 1.122 82 Q HN 0.751 nan 8.270 nan 0.000 0.508 83 E N 0.451 120.659 120.200 0.013 0.000 4.665 83 E HA -0.291 4.059 4.350 0.000 0.000 0.181 83 E C 0.412 177.015 176.600 0.006 0.000 1.307 83 E CA 2.314 58.718 56.400 0.008 0.000 2.299 83 E CB -1.633 28.069 29.700 0.003 0.000 1.862 83 E HN 0.652 nan 8.360 nan 0.000 0.373 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