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 2vqf_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N -1.437 119.133 120.570 0.000 0.000 2.465 4 I HA 0.540 4.710 4.170 0.000 0.000 0.291 4 I C -0.114 176.003 176.117 0.000 0.000 1.014 4 I CA -1.037 60.263 61.300 -0.000 0.000 1.093 4 I CB 2.193 40.192 38.000 -0.001 0.000 1.267 4 I HN 0.638 nan 8.210 nan 0.000 0.431 5 R N 6.233 126.733 120.500 0.001 0.000 2.205 5 R HA 0.531 4.871 4.340 0.000 0.000 0.342 5 R C -1.379 174.922 176.300 0.001 0.000 1.058 5 R CA -0.539 55.562 56.100 0.001 0.000 0.904 5 R CB 0.445 30.746 30.300 0.002 0.000 1.089 5 R HN 0.678 nan 8.270 nan 0.000 0.471 6 I N 3.869 124.440 120.570 0.001 0.000 2.331 6 I HA 0.278 4.448 4.170 0.000 0.000 0.292 6 I C -0.099 176.019 176.117 0.002 0.000 0.998 6 I CA -0.397 60.904 61.300 0.000 0.000 1.267 6 I CB 1.444 39.444 38.000 -0.000 0.000 1.386 6 I HN 0.312 nan 8.210 nan 0.000 0.476 7 K N 6.484 126.884 120.400 0.000 0.000 2.367 7 K HA 0.628 4.948 4.320 0.000 0.000 0.263 7 K C -1.442 175.157 176.600 -0.001 0.000 1.000 7 K CA -0.175 56.113 56.287 0.002 0.000 0.891 7 K CB 0.647 33.148 32.500 0.001 0.000 1.117 7 K HN 0.569 nan 8.250 nan 0.000 0.443 8 L N 5.795 127.020 121.223 0.005 0.000 2.325 8 L HA 0.599 4.939 4.340 0.000 0.000 0.281 8 L C -0.274 176.603 176.870 0.011 0.000 1.004 8 L CA -0.857 53.985 54.840 0.002 0.000 0.823 8 L CB 1.470 43.532 42.059 0.004 0.000 1.236 8 L HN 0.601 nan 8.230 nan 0.000 0.415 9 R N 2.268 122.764 120.500 -0.006 0.000 2.628 9 R HA 0.936 5.276 4.340 0.000 0.000 0.288 9 R C -0.727 175.544 176.300 -0.050 0.000 0.980 9 R CA -0.795 55.302 56.100 -0.004 0.000 0.891 9 R CB 2.365 32.654 30.300 -0.018 0.000 1.188 9 R HN 0.608 nan 8.270 nan 0.000 0.450 10 G N 0.972 109.768 108.800 -0.007 0.000 2.646 10 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 10 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 10 G C -0.738 174.248 174.900 0.144 0.000 1.445 10 G CA -0.975 44.086 45.100 -0.064 0.000 0.814 10 G HN 0.547 nan 8.290 nan 0.000 0.495 11 F N -0.629 119.396 119.950 0.126 0.000 2.743 11 F HA 0.199 4.726 4.527 0.000 0.000 0.297 11 F C 0.943 176.893 175.800 0.250 0.000 1.131 11 F CA -0.117 57.976 58.000 0.155 0.000 1.426 11 F CB 0.844 39.900 39.000 0.093 0.000 1.116 11 F HN 0.173 nan 8.300 nan 0.000 0.583 12 D N 0.153 120.767 120.400 0.357 0.000 2.278 12 D HA 0.018 4.658 4.640 0.000 0.000 0.245 12 D C 0.469 176.843 176.300 0.123 0.000 1.052 12 D CA -0.236 53.908 54.000 0.240 0.000 0.834 12 D CB 0.872 41.748 40.800 0.126 0.000 1.194 12 D HN 0.239 nan 8.370 nan 0.000 0.481 13 H N 2.876 121.852 119.070 -0.157 0.000 2.536 13 H HA 0.174 4.730 4.556 -0.000 0.000 0.276 13 H C 0.348 175.585 175.328 -0.152 0.000 1.019 13 H CA 0.174 56.007 56.048 -0.357 0.000 1.159 13 H CB 0.428 29.794 29.762 -0.659 0.000 1.373 13 H HN 0.352 nan 8.280 nan 0.000 0.584 14 K N 0.088 120.259 120.400 -0.382 0.000 2.474 14 K HA 0.107 4.427 4.320 0.000 0.000 0.202 14 K C 0.901 177.413 176.600 -0.147 0.000 1.248 14 K CA 0.340 56.424 56.287 -0.338 0.000 0.946 14 K CB 0.884 33.185 32.500 -0.331 0.000 1.102 14 K HN 0.047 nan 8.250 nan 0.000 0.541 15 T N 1.303 115.806 114.554 -0.085 0.000 3.148 15 T HA 0.160 4.510 4.350 0.000 0.000 0.253 15 T C 1.216 175.898 174.700 -0.030 0.000 1.134 15 T CA 0.460 62.537 62.100 -0.038 0.000 1.051 15 T CB 0.226 69.091 68.868 -0.004 0.000 0.959 15 T HN 0.121 nan 8.240 nan 0.000 0.525 16 L N -0.628 120.573 121.223 -0.037 0.000 2.638 16 L HA 0.226 4.566 4.340 0.000 0.000 0.195 16 L C 2.259 179.112 176.870 -0.029 0.000 1.065 16 L CA 0.234 55.064 54.840 -0.017 0.000 0.859 16 L CB -0.112 41.959 42.059 0.019 0.000 1.269 16 L HN 0.038 nan 8.230 nan 0.000 0.484 17 D N 0.977 121.345 120.400 -0.054 0.000 2.123 17 D HA -0.168 4.472 4.640 0.000 0.000 0.196 17 D C 1.842 178.111 176.300 -0.051 0.000 0.992 17 D CA 1.677 55.647 54.000 -0.051 0.000 0.833 17 D CB 0.564 41.318 40.800 -0.077 0.000 0.954 17 D HN 0.301 nan 8.370 nan 0.000 0.455 18 A N -0.033 122.745 122.820 -0.070 0.000 1.903 18 A HA -0.050 4.270 4.320 0.000 0.000 0.213 18 A C 2.345 179.906 177.584 -0.038 0.000 1.185 18 A CA 1.595 53.598 52.037 -0.055 0.000 0.628 18 A CB -0.613 18.346 19.000 -0.068 0.000 0.830 18 A HN 0.258 nan 8.150 nan 0.000 0.446 19 S N 0.295 115.973 115.700 -0.036 0.000 2.359 19 S HA -0.072 4.398 4.470 0.000 0.000 0.224 19 S C 1.860 176.449 174.600 -0.019 0.000 1.035 19 S CA 1.484 59.669 58.200 -0.026 0.000 1.018 19 S CB -0.464 62.722 63.200 -0.024 0.000 0.876 19 S HN 0.869 nan 8.310 nan 0.000 0.448 20 A N 0.656 123.466 122.820 -0.017 0.000 2.250 20 A HA 0.164 4.484 4.320 0.000 0.000 0.208 20 A C 1.877 179.454 177.584 -0.011 0.000 1.254 20 A CA 0.251 52.281 52.037 -0.011 0.000 0.858 20 A CB -0.296 18.701 19.000 -0.006 0.000 0.820 20 A HN 0.503 nan 8.150 nan 0.000 0.484 21 Q N -0.113 119.679 119.800 -0.015 0.000 2.259 21 Q HA 0.051 4.391 4.340 0.000 0.000 0.201 21 Q C 1.579 177.572 176.000 -0.011 0.000 0.938 21 Q CA 1.072 56.867 55.803 -0.013 0.000 0.872 21 Q CB -0.028 28.699 28.738 -0.018 0.000 0.971 21 Q HN 0.730 nan 8.270 nan 0.000 0.494 22 K N 0.216 120.609 120.400 -0.012 0.000 2.155 22 K HA -0.004 4.316 4.320 0.000 0.000 0.203 22 K C 1.223 177.818 176.600 -0.008 0.000 1.052 22 K CA 0.532 56.813 56.287 -0.010 0.000 0.948 22 K CB 0.108 32.601 32.500 -0.011 0.000 0.728 22 K HN 0.048 nan 8.250 nan 0.000 0.448 23 I N 0.941 121.506 120.570 -0.008 0.000 3.609 23 I HA -0.100 4.070 4.170 0.000 0.000 0.305 23 I C 0.887 177.002 176.117 -0.005 0.000 1.239 23 I CA 0.773 62.069 61.300 -0.006 0.000 1.191 23 I CB -0.014 37.983 38.000 -0.007 0.000 1.020 23 I HN -0.124 nan 8.210 nan 0.000 0.471 24 V N -1.600 118.311 119.914 -0.005 0.000 3.180 24 V HA 0.092 4.212 4.120 0.000 0.000 0.246 24 V C 1.776 177.867 176.094 -0.004 0.000 1.545 24 V CA 0.189 62.486 62.300 -0.004 0.000 1.138 24 V CB 0.172 31.993 31.823 -0.004 0.000 0.978 24 V HN 0.277 nan 8.190 nan 0.000 0.437 25 E N 1.705 121.902 120.200 -0.005 0.000 2.140 25 E HA 0.156 4.506 4.350 0.000 0.000 0.191 25 E C 1.577 178.175 176.600 -0.004 0.000 0.973 25 E CA 0.931 57.328 56.400 -0.004 0.000 0.829 25 E CB -0.024 29.673 29.700 -0.005 0.000 0.781 25 E HN 0.466 nan 8.360 nan 0.000 0.466 26 A N 0.609 123.426 122.820 -0.005 0.000 2.728 26 A HA 0.429 4.749 4.320 0.000 0.000 0.258 26 A C 1.016 178.597 177.584 -0.004 0.000 1.454 26 A CA 0.682 52.717 52.037 -0.004 0.000 1.146 26 A CB -0.459 18.538 19.000 -0.005 0.000 0.985 26 A HN 0.238 nan 8.150 nan 0.000 0.603 27 A N -0.963 121.856 122.820 -0.003 0.000 2.692 27 A HA 0.198 4.518 4.320 0.000 0.000 0.175 27 A C 1.594 179.177 177.584 -0.002 0.000 1.537 27 A CA 0.036 52.072 52.037 -0.003 0.000 1.134 27 A CB 0.088 19.086 19.000 -0.002 0.000 1.419 27 A HN 0.405 nan 8.150 nan 0.000 0.514 28 R N 0.216 120.715 120.500 -0.002 0.000 2.153 28 R HA 0.019 4.359 4.340 0.000 0.000 0.218 28 R C 0.070 176.369 176.300 -0.002 0.000 1.072 28 R CA 1.126 57.225 56.100 -0.002 0.000 0.990 28 R CB -0.046 30.253 30.300 -0.002 0.000 0.889 28 R HN 0.367 nan 8.270 nan 0.000 0.452 29 R N -0.067 120.432 120.500 -0.002 0.000 3.026 29 R HA 0.210 4.550 4.340 0.000 0.000 0.317 29 R C -0.090 176.209 176.300 -0.002 0.000 1.278 29 R CA -0.092 56.007 56.100 -0.002 0.000 1.407 29 R CB 0.673 30.972 30.300 -0.002 0.000 1.368 29 R HN 0.065 nan 8.270 nan 0.000 0.612 30 S N -2.922 112.777 115.700 -0.002 0.000 2.848 30 S HA 0.213 4.683 4.470 0.000 0.000 0.163 30 S C 0.448 175.047 174.600 -0.002 0.000 0.810 30 S CA -0.227 57.972 58.200 -0.002 0.000 1.607 30 S CB -0.192 63.007 63.200 -0.002 0.000 1.189 30 S HN 0.554 nan 8.310 nan 0.000 0.610 31 G N 1.138 109.937 108.800 -0.001 0.000 2.677 31 G HA2 0.775 4.735 3.960 0.000 0.000 0.283 31 G HA3 0.775 4.735 3.960 0.000 0.000 0.283 31 G C 0.232 175.131 174.900 -0.001 0.000 1.221 31 G CA 0.173 45.273 45.100 -0.001 0.000 0.851 31 G HN 0.851 nan 8.290 nan 0.000 0.504 32 A N -1.148 121.672 122.820 -0.001 0.000 2.847 32 A HA 0.438 4.758 4.320 0.000 0.000 0.194 32 A C 1.389 178.973 177.584 -0.000 0.000 1.893 32 A CA 1.512 53.549 52.037 -0.000 0.000 0.983 32 A CB -0.294 18.706 19.000 -0.000 0.000 1.762 32 A HN 0.530 nan 8.150 nan 0.000 0.802 33 Q N -1.404 118.396 119.800 -0.000 0.000 2.246 33 Q HA 0.344 4.684 4.340 0.000 0.000 0.222 33 Q C -0.543 175.457 176.000 0.000 0.000 0.851 33 Q CA 0.467 56.270 55.803 0.000 0.000 0.945 33 Q CB 0.183 28.921 28.738 0.000 0.000 1.122 33 Q HN 0.777 nan 8.270 nan 0.000 0.508 34 V N 0.785 120.700 119.914 0.000 0.000 3.598 34 V HA -0.233 3.887 4.120 0.000 0.000 0.514 34 V C 0.542 176.637 176.094 0.001 0.000 0.682 34 V CA 0.912 63.212 62.300 0.001 0.000 2.068 34 V CB -1.069 30.754 31.823 0.000 0.000 2.488 34 V HN 0.381 nan 8.190 nan 0.000 0.512 35 S N 2.596 118.297 115.700 0.002 0.000 2.743 35 S HA 0.452 4.922 4.470 0.000 0.000 0.230 35 S C 0.872 175.474 174.600 0.003 0.000 0.950 35 S CA 1.409 59.611 58.200 0.003 0.000 0.976 35 S CB -1.100 62.102 63.200 0.003 0.000 0.779 35 S HN 2.706 nan 8.310 nan 0.000 0.487 36 G N 2.459 111.260 108.800 0.003 0.000 2.953 36 G HA2 -0.208 3.752 3.960 0.000 0.000 0.421 36 G HA3 -0.208 3.752 3.960 0.000 0.000 0.421 36 G C -2.952 171.950 174.900 0.004 0.000 1.531 36 G CA -0.541 44.561 45.100 0.003 0.000 0.971 36 G HN 0.374 nan 8.290 nan 0.000 0.558 37 P HA 0.404 nan 4.420 nan 0.000 0.282 37 P C -0.022 177.285 177.300 0.011 0.000 1.274 37 P CA -0.087 63.017 63.100 0.007 0.000 0.770 37 P CB 0.629 32.332 31.700 0.005 0.000 0.867 38 I N 6.715 127.293 120.570 0.013 0.000 2.315 38 I HA 0.169 4.339 4.170 0.000 0.000 0.291 38 I C -1.349 174.783 176.117 0.024 0.000 1.006 38 I CA -2.577 58.733 61.300 0.017 0.000 1.265 38 I CB 1.402 39.410 38.000 0.015 0.000 1.387 38 I HN 0.166 nan 8.210 nan 0.000 0.475 39 P HA -0.098 nan 4.420 nan 0.000 0.202 39 P C -0.426 176.903 177.300 0.048 0.000 1.121 39 P CA 0.649 63.774 63.100 0.040 0.000 0.939 39 P CB 0.152 31.875 31.700 0.038 0.000 0.761 40 L N -3.152 118.095 121.223 0.040 0.000 2.178 40 L HA -0.065 4.275 4.340 0.000 0.000 0.544 40 L C -2.247 174.652 176.870 0.048 0.000 1.001 40 L CA -1.117 53.745 54.840 0.038 0.000 1.227 40 L CB -1.180 40.901 42.059 0.037 0.000 1.826 40 L HN 0.162 nan 8.230 nan 0.000 0.953 41 P HA 0.012 nan 4.420 nan 0.000 0.270 41 P C -0.166 177.153 177.300 0.032 0.000 1.216 41 P CA 0.104 63.223 63.100 0.032 0.000 0.788 41 P CB 0.319 32.028 31.700 0.016 0.000 0.883 42 T N 1.680 116.243 114.554 0.016 0.000 2.929 42 T HA 0.375 4.725 4.350 0.000 0.000 0.284 42 T C 0.434 175.110 174.700 -0.040 0.000 1.014 42 T CA -0.651 61.435 62.100 -0.024 0.000 1.051 42 T CB 0.745 69.566 68.868 -0.078 0.000 1.028 42 T HN 0.230 nan 8.240 nan 0.000 0.485 43 R N 2.211 122.681 120.500 -0.050 0.000 2.396 43 R HA 0.360 4.700 4.340 0.000 0.000 0.292 43 R C -1.034 175.227 176.300 -0.066 0.000 1.240 43 R CA -0.426 55.649 56.100 -0.042 0.000 1.270 43 R CB 0.394 30.686 30.300 -0.013 0.000 1.108 43 R HN 0.413 nan 8.270 nan 0.000 0.573 44 V N 3.682 123.543 119.914 -0.088 0.000 2.470 44 V HA 0.246 4.366 4.120 0.000 0.000 0.276 44 V C 0.973 176.980 176.094 -0.145 0.000 1.040 44 V CA -0.203 62.029 62.300 -0.113 0.000 1.008 44 V CB 0.880 32.639 31.823 -0.108 0.000 0.990 44 V HN 0.383 nan 8.190 nan 0.000 0.477 45 R N 5.669 126.059 120.500 -0.184 0.000 2.338 45 R HA 0.546 4.886 4.340 0.000 0.000 0.317 45 R C -0.464 175.514 176.300 -0.536 0.000 0.968 45 R CA -0.659 55.248 56.100 -0.321 0.000 0.849 45 R CB 0.934 31.067 30.300 -0.279 0.000 1.128 45 R HN 0.715 nan 8.270 nan 0.000 0.448 46 R N 3.721 123.867 120.500 -0.590 0.000 2.664 46 R HA 0.408 4.748 4.340 0.000 0.000 0.286 46 R C -1.156 174.695 176.300 -0.749 0.000 0.967 46 R CA -0.612 55.157 56.100 -0.552 0.000 0.933 46 R CB 1.482 31.594 30.300 -0.313 0.000 1.146 46 R HN 0.384 nan 8.270 nan 0.000 0.468 47 F N -0.106 119.886 119.950 0.069 0.000 2.507 47 F HA 0.336 4.863 4.527 0.000 0.000 0.328 47 F C 0.107 176.011 175.800 0.174 0.000 1.136 47 F CA -0.810 57.261 58.000 0.117 0.000 0.930 47 F CB 2.233 41.330 39.000 0.162 0.000 1.166 47 F HN 0.217 nan 8.300 nan 0.000 0.436 48 T N 3.465 118.190 114.554 0.285 0.000 2.770 48 T HA 0.588 4.938 4.350 0.000 0.000 0.283 48 T C -0.951 173.870 174.700 0.202 0.000 0.988 48 T CA -0.565 61.718 62.100 0.305 0.000 0.957 48 T CB 1.510 70.552 68.868 0.291 0.000 0.930 48 T HN 0.483 nan 8.240 nan 0.000 0.443 49 V N 4.902 124.904 119.914 0.146 0.000 2.876 49 V HA 0.569 4.689 4.120 0.000 0.000 0.312 49 V C -0.748 175.371 176.094 0.042 0.000 1.085 49 V CA -1.237 61.134 62.300 0.117 0.000 0.945 49 V CB 1.848 33.783 31.823 0.186 0.000 1.017 49 V HN 0.849 nan 8.190 nan 0.000 0.428 50 I N 6.636 127.233 120.570 0.045 0.000 2.452 50 I HA 0.278 4.448 4.170 0.000 0.000 0.287 50 I C 1.686 177.826 176.117 0.037 0.000 1.079 50 I CA -0.086 61.229 61.300 0.026 0.000 1.387 50 I CB 0.678 38.700 38.000 0.036 0.000 1.404 50 I HN 0.719 nan 8.210 nan 0.000 0.522 51 R N 4.307 124.813 120.500 0.010 0.000 2.112 51 R HA -0.126 4.214 4.340 0.000 0.000 0.242 51 R C 1.121 177.453 176.300 0.053 0.000 1.137 51 R CA 1.375 57.485 56.100 0.018 0.000 0.944 51 R CB -0.478 29.811 30.300 -0.019 0.000 0.857 51 R HN 0.805 nan 8.270 nan 0.000 0.435 52 G N 0.410 109.259 108.800 0.081 0.000 2.504 52 G HA2 0.218 4.178 3.960 0.000 0.000 0.288 52 G HA3 0.218 4.178 3.960 0.000 0.000 0.288 52 G C -1.617 173.372 174.900 0.148 0.000 1.182 52 G CA -1.044 44.135 45.100 0.131 0.000 0.894 52 G HN 0.058 nan 8.290 nan 0.000 0.521 53 P HA 0.089 nan 4.420 nan 0.000 0.227 53 P C -0.316 177.133 177.300 0.249 0.000 1.161 53 P CA 0.597 63.792 63.100 0.158 0.000 0.788 53 P CB 0.361 32.131 31.700 0.116 0.000 0.822 54 F N 1.219 121.198 119.950 0.049 0.000 2.578 54 F HA 0.344 4.871 4.527 0.000 0.000 0.311 54 F C 0.958 176.701 175.800 -0.094 0.000 1.094 54 F CA -1.279 56.713 58.000 -0.015 0.000 0.923 54 F CB 1.604 40.586 39.000 -0.030 0.000 1.230 54 F HN -0.109 nan 8.300 nan 0.000 0.450 55 K N 3.307 123.364 120.400 -0.572 0.000 2.178 55 K HA -0.367 3.953 4.320 0.000 0.000 0.116 55 K C -0.149 176.295 176.600 -0.261 0.000 1.372 55 K CA 1.592 57.548 56.287 -0.551 0.000 0.594 55 K CB -1.319 30.715 32.500 -0.776 0.000 0.508 55 K HN 0.893 nan 8.250 nan 0.000 0.990 56 H N -0.110 118.899 119.070 -0.102 0.000 2.690 56 H HA -0.131 4.425 4.556 -0.000 0.000 0.309 56 H C 0.947 176.242 175.328 -0.054 0.000 1.138 56 H CA 1.788 57.803 56.048 -0.054 0.000 1.142 56 H CB -1.700 28.049 29.762 -0.021 0.000 1.410 56 H HN 0.652 nan 8.280 nan 0.000 0.409 57 K N 0.452 120.853 120.400 0.000 0.000 2.675 57 K HA -0.057 4.263 4.320 0.000 0.000 0.194 57 K C 0.406 177.004 176.600 -0.004 0.000 1.029 57 K CA 1.421 57.702 56.287 -0.010 0.000 0.980 57 K CB 0.363 32.837 32.500 -0.042 0.000 0.803 57 K HN 0.233 nan 8.250 nan 0.000 0.493 58 D N 0.188 120.593 120.400 0.009 0.000 2.501 58 D HA 0.060 4.700 4.640 0.000 0.000 0.226 58 D C 0.403 176.687 176.300 -0.026 0.000 1.198 58 D CA 0.291 54.285 54.000 -0.010 0.000 0.830 58 D CB 0.911 41.707 40.800 -0.006 0.000 1.014 58 D HN 0.447 nan 8.370 nan 0.000 0.496 59 S N -0.187 115.497 115.700 -0.026 0.000 2.438 59 S HA 0.065 4.535 4.470 0.000 0.000 0.220 59 S C 1.363 175.902 174.600 -0.102 0.000 1.045 59 S CA -0.043 58.124 58.200 -0.056 0.000 0.940 59 S CB 1.143 64.318 63.200 -0.040 0.000 0.863 59 S HN -0.035 nan 8.310 nan 0.000 0.539 60 R N 1.440 121.886 120.500 -0.090 0.000 3.956 60 R HA -0.247 4.093 4.340 0.000 0.000 0.281 60 R C 0.142 176.313 176.300 -0.216 0.000 0.339 60 R CA 2.128 58.143 56.100 -0.143 0.000 1.009 60 R CB -1.985 28.190 30.300 -0.208 0.000 0.951 60 R HN 0.939 nan 8.270 nan 0.000 0.579 61 E N 0.629 120.605 120.200 -0.375 0.000 7.581 61 E HA -0.131 4.219 4.350 0.000 0.000 0.426 61 E C -1.484 174.785 176.600 -0.552 0.000 0.500 61 E CA 0.709 56.838 56.400 -0.450 0.000 0.975 61 E CB -0.619 28.852 29.700 -0.381 0.000 0.955 61 E HN 0.595 nan 8.360 nan 0.000 0.262 62 H N 3.208 122.033 119.070 -0.408 0.000 2.479 62 H HA 0.678 5.234 4.556 0.000 0.000 0.335 62 H C -0.541 174.527 175.328 -0.433 0.000 1.142 62 H CA -0.513 55.334 56.048 -0.335 0.000 1.234 62 H CB 0.975 30.653 29.762 -0.139 0.000 1.503 62 H HN 0.260 nan 8.280 nan 0.000 0.510 63 F N 1.453 121.557 119.950 0.256 0.000 2.557 63 F HA 0.206 4.733 4.527 -0.000 0.000 0.316 63 F C -0.155 175.785 175.800 0.234 0.000 1.141 63 F CA -0.946 57.188 58.000 0.223 0.000 0.922 63 F CB 1.861 41.008 39.000 0.246 0.000 1.194 63 F HN 0.604 nan 8.300 nan 0.000 0.443 64 E N 2.261 122.656 120.200 0.325 0.000 2.259 64 E HA 0.745 5.095 4.350 0.000 0.000 0.257 64 E C -1.490 175.202 176.600 0.154 0.000 0.998 64 E CA -1.171 55.312 56.400 0.138 0.000 0.866 64 E CB 2.808 32.527 29.700 0.031 0.000 1.220 64 E HN 0.469 nan 8.360 nan 0.000 0.415 65 L N 1.306 122.545 121.223 0.027 0.000 2.420 65 L HA 0.240 4.580 4.340 0.000 0.000 0.260 65 L C -1.160 175.612 176.870 -0.163 0.000 1.508 65 L CA -0.304 54.485 54.840 -0.085 0.000 0.835 65 L CB 0.694 42.761 42.059 0.013 0.000 1.018 65 L HN 0.600 nan 8.230 nan 0.000 0.520 66 R N 0.226 120.638 120.500 -0.148 0.000 2.316 66 R HA 0.458 4.798 4.340 0.000 0.000 0.314 66 R C -0.693 175.506 176.300 -0.167 0.000 1.069 66 R CA -0.291 55.698 56.100 -0.184 0.000 0.959 66 R CB 0.045 30.200 30.300 -0.243 0.000 0.987 66 R HN 0.371 nan 8.270 nan 0.000 0.446 67 T N 4.673 119.193 114.554 -0.057 0.000 2.747 67 T HA 0.132 4.482 4.350 0.000 0.000 0.301 67 T C -0.139 174.534 174.700 -0.046 0.000 0.952 67 T CA -0.495 61.677 62.100 0.121 0.000 0.983 67 T CB -0.029 68.954 68.868 0.191 0.000 0.930 67 T HN 0.429 nan 8.240 nan 0.000 0.494 68 H N 3.237 122.401 119.070 0.157 0.000 2.607 68 H HA 0.333 4.889 4.556 -0.000 0.000 0.367 68 H C 0.287 175.657 175.328 0.070 0.000 1.181 68 H CA -0.200 55.910 56.048 0.103 0.000 1.402 68 H CB 0.810 30.644 29.762 0.120 0.000 1.474 68 H HN 0.472 nan 8.280 nan 0.000 0.596 69 N N 1.483 120.292 118.700 0.182 0.000 2.265 69 N HA 0.386 5.126 4.740 0.000 0.000 0.300 69 N C -0.301 175.259 175.510 0.083 0.000 1.148 69 N CA -0.730 52.381 53.050 0.101 0.000 0.772 69 N CB 2.571 41.098 38.487 0.067 0.000 1.434 69 N HN 0.397 nan 8.380 nan 0.000 0.481 70 R N 0.768 121.300 120.500 0.053 0.000 2.739 70 R HA 0.458 4.798 4.340 0.000 0.000 0.271 70 R C -0.018 176.296 176.300 0.024 0.000 1.010 70 R CA -0.660 55.462 56.100 0.037 0.000 0.897 70 R CB 1.400 31.718 30.300 0.030 0.000 1.236 70 R HN 0.404 nan 8.270 nan 0.000 0.466 71 L N 0.529 121.763 121.223 0.018 0.000 2.658 71 L HA 0.170 4.510 4.340 0.000 0.000 0.201 71 L C 1.162 178.037 176.870 0.008 0.000 1.050 71 L CA 0.879 55.727 54.840 0.012 0.000 0.893 71 L CB -0.332 41.734 42.059 0.013 0.000 1.503 71 L HN 0.504 nan 8.230 nan 0.000 0.485 72 V N -0.094 119.825 119.914 0.008 0.000 0.648 72 V HA -0.371 3.749 4.120 0.000 0.000 0.092 72 V C 0.125 176.221 176.094 0.004 0.000 1.340 72 V CA 1.688 63.991 62.300 0.005 0.000 3.233 72 V CB -1.171 30.653 31.823 0.003 0.000 0.475 72 V HN 0.637 nan 8.190 nan 0.000 0.473 73 D N -0.155 120.247 120.400 0.003 0.000 5.148 73 D HA -0.121 4.519 4.640 0.000 0.000 0.234 73 D C -0.808 175.493 176.300 0.002 0.000 1.348 73 D CA 1.194 55.196 54.000 0.003 0.000 1.228 73 D CB -0.436 40.366 40.800 0.004 0.000 0.664 73 D HN 0.716 nan 8.370 nan 0.000 0.328 74 I N 4.651 125.222 120.570 0.001 0.000 2.330 74 I HA 0.315 4.485 4.170 0.000 0.000 0.286 74 I C 1.096 177.213 176.117 0.000 0.000 1.025 74 I CA -0.868 60.432 61.300 0.000 0.000 1.197 74 I CB 0.644 38.644 38.000 -0.000 0.000 1.358 74 I HN 0.286 nan 8.210 nan 0.000 0.467 75 I N 5.962 126.532 120.570 0.001 0.000 3.060 75 I HA 0.001 4.171 4.170 0.000 0.000 0.285 75 I C 0.108 176.225 176.117 0.000 0.000 1.190 75 I CA 0.083 61.383 61.300 0.001 0.000 1.363 75 I CB 0.149 38.150 38.000 0.001 0.000 1.396 75 I HN 0.679 nan 8.210 nan 0.000 0.607 76 N N 1.806 120.506 118.700 0.000 0.000 2.483 76 N HA -0.097 4.643 4.740 0.000 0.000 0.280 76 N C -2.458 173.052 175.510 -0.000 0.000 1.315 76 N CA -0.037 53.013 53.050 -0.000 0.000 0.637 76 N CB -0.969 37.518 38.487 -0.000 0.000 0.893 76 N HN 0.423 nan 8.380 nan 0.000 0.535 77 P HA -0.082 nan 4.420 nan 0.000 0.240 77 P C -0.745 176.554 177.300 -0.001 0.000 1.594 77 P CA 0.248 63.348 63.100 -0.001 0.000 1.184 77 P CB -0.185 31.515 31.700 -0.000 0.000 1.915 78 N N 2.581 121.281 118.700 -0.001 0.000 2.513 78 N HA 0.085 4.825 4.740 0.000 0.000 0.268 78 N C 1.225 176.734 175.510 -0.001 0.000 1.180 78 N CA -0.101 52.948 53.050 -0.001 0.000 0.948 78 N CB 1.110 39.597 38.487 -0.001 0.000 1.083 78 N HN 0.309 nan 8.380 nan 0.000 0.455 79 R N 1.044 121.543 120.500 -0.001 0.000 2.290 79 R HA 0.014 4.354 4.340 0.000 0.000 0.197 79 R C 1.366 177.665 176.300 -0.002 0.000 0.913 79 R CA 0.229 56.328 56.100 -0.001 0.000 1.040 79 R CB 0.217 30.517 30.300 -0.001 0.000 0.992 79 R HN 0.325 nan 8.270 nan 0.000 0.500 80 K N 0.455 120.854 120.400 -0.002 0.000 2.314 80 K HA 0.061 4.381 4.320 0.000 0.000 0.198 80 K C 1.356 177.955 176.600 -0.002 0.000 1.045 80 K CA 1.304 57.590 56.287 -0.002 0.000 0.988 80 K CB 0.092 32.591 32.500 -0.002 0.000 0.783 80 K HN -0.128 nan 8.250 nan 0.000 0.484 81 T N 1.048 115.601 114.554 -0.002 0.000 2.896 81 T HA 0.062 4.412 4.350 0.000 0.000 0.263 81 T C 1.552 176.251 174.700 -0.003 0.000 1.050 81 T CA 1.133 63.231 62.100 -0.002 0.000 1.140 81 T CB -0.169 68.698 68.868 -0.002 0.000 0.877 81 T HN 0.152 nan 8.240 nan 0.000 0.457 82 I N 1.063 121.632 120.570 -0.003 0.000 2.800 82 I HA -0.162 4.008 4.170 0.000 0.000 0.266 82 I C 2.313 178.428 176.117 -0.003 0.000 1.249 82 I CA 0.932 62.230 61.300 -0.003 0.000 1.458 82 I CB -0.330 37.669 38.000 -0.003 0.000 1.093 82 I HN 0.218 nan 8.210 nan 0.000 0.466 83 E N 0.952 121.150 120.200 -0.003 0.000 2.011 83 E HA -0.143 4.207 4.350 0.000 0.000 0.191 83 E C 2.120 178.718 176.600 -0.003 0.000 0.979 83 E CA 0.902 57.300 56.400 -0.003 0.000 0.822 83 E CB -0.183 29.515 29.700 -0.003 0.000 0.782 83 E HN 0.336 nan 8.360 nan 0.000 0.459 84 Q N -0.013 119.785 119.800 -0.003 0.000 2.242 84 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 84 Q C 1.341 177.338 176.000 -0.004 0.000 0.992 84 Q CA 0.968 56.769 55.803 -0.004 0.000 0.889 84 Q CB -0.226 28.510 28.738 -0.004 0.000 0.913 84 Q HN 0.236 nan 8.270 nan 0.000 0.422 85 L N -1.641 119.579 121.223 -0.004 0.000 2.657 85 L HA 0.106 4.446 4.340 0.000 0.000 0.152 85 L C 1.260 178.127 176.870 -0.005 0.000 1.773 85 L CA -0.379 54.458 54.840 -0.005 0.000 3.024 85 L CB -0.301 41.755 42.059 -0.005 0.000 3.023 85 L HN 0.178 nan 8.230 nan 0.000 0.780 86 M N -0.654 118.943 119.600 -0.005 0.000 7.302 86 M HA -0.279 4.201 4.480 0.000 0.000 0.128 86 M C 0.381 176.678 176.300 -0.006 0.000 0.482 86 M CA 2.510 57.807 55.300 -0.005 0.000 1.308 86 M CB -1.969 30.628 32.600 -0.005 0.000 0.440 86 M HN 0.455 nan 8.290 nan 0.000 0.249 87 T N 2.349 116.899 114.554 -0.006 0.000 3.401 87 T HA 0.698 5.048 4.350 0.000 0.000 0.341 87 T C -0.706 173.990 174.700 -0.006 0.000 1.674 87 T CA -0.219 61.877 62.100 -0.006 0.000 1.600 87 T CB -0.142 68.722 68.868 -0.005 0.000 0.974 87 T HN 0.404 nan 8.240 nan 0.000 0.672 88 L N 3.991 125.210 121.223 -0.007 0.000 2.564 88 L HA 0.413 4.753 4.340 0.000 0.000 0.259 88 L C -1.277 175.588 176.870 -0.009 0.000 1.101 88 L CA -0.608 54.227 54.840 -0.007 0.000 0.900 88 L CB 0.987 43.042 42.059 -0.006 0.000 1.110 88 L HN 0.510 nan 8.230 nan 0.000 0.468 89 D N 2.207 122.602 120.400 -0.009 0.000 2.639 89 D HA 0.372 5.012 4.640 0.000 0.000 0.271 89 D C -0.370 175.923 176.300 -0.011 0.000 1.254 89 D CA -0.550 53.443 54.000 -0.011 0.000 0.810 89 D CB 2.219 43.011 40.800 -0.012 0.000 1.351 89 D HN 0.232 nan 8.370 nan 0.000 0.427 90 L N -0.883 120.332 121.223 -0.013 0.000 3.086 90 L HA 0.225 4.565 4.340 0.000 0.000 0.274 90 L C -1.877 174.985 176.870 -0.013 0.000 1.184 90 L CA -0.694 54.139 54.840 -0.012 0.000 1.002 90 L CB 0.489 42.540 42.059 -0.013 0.000 1.383 90 L HN 0.237 nan 8.230 nan 0.000 0.582 91 P HA 0.295 nan 4.420 nan 0.000 0.284 91 P C -0.206 177.084 177.300 -0.016 0.000 1.258 91 P CA -0.011 63.079 63.100 -0.016 0.000 0.824 91 P CB 2.497 34.185 31.700 -0.020 0.000 1.038 92 T N -0.392 114.153 114.554 -0.015 0.000 2.980 92 T HA 0.183 4.533 4.350 0.000 0.000 0.252 92 T C 1.165 175.851 174.700 -0.024 0.000 0.962 92 T CA 0.408 62.499 62.100 -0.015 0.000 0.932 92 T CB 0.103 68.967 68.868 -0.006 0.000 1.188 92 T HN 0.591 nan 8.240 nan 0.000 0.500 93 G N 1.887 110.674 108.800 -0.022 0.000 4.178 93 G HA2 0.539 4.499 3.960 0.000 0.000 0.287 93 G HA3 0.539 4.499 3.960 0.000 0.000 0.287 93 G C -0.462 174.391 174.900 -0.080 0.000 1.293 93 G CA -0.110 44.965 45.100 -0.041 0.000 1.393 93 G HN 0.280 nan 8.290 nan 0.000 0.623 94 V N -0.667 119.198 119.914 -0.083 0.000 3.159 94 V HA 0.633 4.753 4.120 0.000 0.000 0.308 94 V C -0.869 175.173 176.094 -0.087 0.000 1.190 94 V CA -1.032 61.217 62.300 -0.085 0.000 1.037 94 V CB 2.567 34.362 31.823 -0.047 0.000 1.060 94 V HN 0.401 nan 8.190 nan 0.000 0.437 95 E N 1.338 121.489 120.200 -0.082 0.000 2.356 95 E HA 0.700 5.050 4.350 0.000 0.000 0.275 95 E C -1.979 174.594 176.600 -0.044 0.000 0.904 95 E CA -0.600 55.760 56.400 -0.066 0.000 0.757 95 E CB 2.499 32.149 29.700 -0.084 0.000 1.232 95 E HN 0.637 nan 8.360 nan 0.000 0.442 96 I N 2.135 122.687 120.570 -0.031 0.000 2.646 96 I HA 0.457 4.627 4.170 0.000 0.000 0.299 96 I C -0.632 175.476 176.117 -0.016 0.000 1.036 96 I CA -0.877 60.411 61.300 -0.021 0.000 1.074 96 I CB 2.008 39.998 38.000 -0.017 0.000 1.258 96 I HN 0.343 nan 8.210 nan 0.000 0.430 97 E N 6.030 126.223 120.200 -0.011 0.000 2.291 97 E HA 0.645 4.995 4.350 0.000 0.000 0.276 97 E C -1.182 175.415 176.600 -0.005 0.000 0.896 97 E CA -0.381 56.014 56.400 -0.008 0.000 0.774 97 E CB 3.173 32.869 29.700 -0.007 0.000 1.227 97 E HN 0.465 nan 8.360 nan 0.000 0.413 98 I N 0.978 121.545 120.570 -0.004 0.000 3.095 98 I HA 0.521 4.691 4.170 0.000 0.000 0.310 98 I C -0.611 175.505 176.117 -0.002 0.000 1.196 98 I CA -1.022 60.276 61.300 -0.003 0.000 0.985 98 I CB 2.189 40.187 38.000 -0.003 0.000 1.250 98 I HN 0.048 nan 8.210 nan 0.000 0.446 99 K N 1.445 121.845 120.400 -0.001 0.000 2.536 99 K HA 0.656 4.976 4.320 0.000 0.000 0.269 99 K C -0.481 176.119 176.600 -0.000 0.000 0.965 99 K CA -0.562 55.724 56.287 -0.001 0.000 0.860 99 K CB 1.707 34.207 32.500 -0.000 0.000 1.423 99 K HN 0.887 nan 8.250 nan 0.000 0.438 100 T N -0.362 114.191 114.554 -0.000 0.000 2.698 100 T HA 0.683 5.033 4.350 0.000 0.000 0.295 100 T C 0.504 175.204 174.700 0.000 0.000 1.007 100 T CA 0.525 62.625 62.100 -0.000 0.000 0.980 100 T CB 0.195 69.063 68.868 -0.000 0.000 1.036 100 T HN 0.651 nan 8.240 nan 0.000 0.526 101 V N 0.000 119.914 119.914 0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556