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 2f4v_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 1.553 122.124 120.570 0.002 0.000 2.359 4 I HA 0.298 4.468 4.170 0.000 0.000 0.284 4 I C 0.139 176.258 176.117 0.003 0.000 1.018 4 I CA -0.363 60.938 61.300 0.002 0.000 1.173 4 I CB 1.292 39.292 38.000 0.001 0.000 1.326 4 I HN 0.058 nan 8.210 nan 0.000 0.462 5 R N 6.796 127.298 120.500 0.004 0.000 2.402 5 R HA 0.318 4.658 4.340 0.000 0.000 0.331 5 R C -0.700 175.603 176.300 0.005 0.000 1.040 5 R CA 0.022 56.125 56.100 0.005 0.000 0.980 5 R CB -0.079 30.224 30.300 0.006 0.000 0.967 5 R HN 0.568 nan 8.270 nan 0.000 0.440 6 I N 0.909 121.482 120.570 0.005 0.000 2.382 6 I HA 0.424 4.594 4.170 0.000 0.000 0.285 6 I C -0.627 175.495 176.117 0.007 0.000 1.007 6 I CA -0.594 60.708 61.300 0.005 0.000 1.142 6 I CB 1.742 39.743 38.000 0.002 0.000 1.289 6 I HN 0.176 nan 8.210 nan 0.000 0.453 7 K N 6.247 126.652 120.400 0.009 0.000 2.358 7 K HA 0.710 5.030 4.320 0.000 0.000 0.260 7 K C -1.403 175.205 176.600 0.014 0.000 0.956 7 K CA -0.552 55.743 56.287 0.014 0.000 0.834 7 K CB 1.561 34.071 32.500 0.016 0.000 1.102 7 K HN 0.595 nan 8.250 nan 0.000 0.431 8 L N 4.238 125.472 121.223 0.018 0.000 2.329 8 L HA 0.579 4.919 4.340 0.000 0.000 0.279 8 L C -0.353 176.537 176.870 0.033 0.000 1.014 8 L CA -0.541 54.309 54.840 0.016 0.000 0.814 8 L CB 1.525 43.591 42.059 0.010 0.000 1.257 8 L HN 0.543 nan 8.230 nan 0.000 0.424 9 R N 1.739 122.255 120.500 0.026 0.000 2.510 9 R HA 0.864 5.204 4.340 0.000 0.000 0.294 9 R C -0.865 175.448 176.300 0.020 0.000 1.056 9 R CA -0.564 55.567 56.100 0.052 0.000 0.918 9 R CB 1.689 32.022 30.300 0.055 0.000 1.187 9 R HN 0.701 nan 8.270 nan 0.000 0.437 10 G N 1.267 110.109 108.800 0.070 0.000 2.870 10 G HA2 0.395 4.355 3.960 0.000 0.000 0.299 10 G HA3 0.395 4.355 3.960 0.000 0.000 0.299 10 G C -0.520 174.555 174.900 0.292 0.000 1.324 10 G CA -0.889 44.210 45.100 -0.002 0.000 0.808 10 G HN 0.441 nan 8.290 nan 0.000 0.535 11 F N -0.634 119.369 119.950 0.088 0.000 2.437 11 F HA 0.189 4.716 4.527 -0.000 0.000 0.288 11 F C 1.171 177.087 175.800 0.194 0.000 1.085 11 F CA -0.194 57.870 58.000 0.106 0.000 1.430 11 F CB 0.607 39.645 39.000 0.062 0.000 1.120 11 F HN 0.250 nan 8.300 nan 0.000 0.556 12 D N 0.428 121.024 120.400 0.326 0.000 2.382 12 D HA -0.084 4.556 4.640 0.000 0.000 0.245 12 D C 1.024 177.452 176.300 0.213 0.000 1.120 12 D CA 0.022 54.169 54.000 0.245 0.000 0.890 12 D CB 0.473 41.348 40.800 0.124 0.000 1.201 12 D HN 0.228 nan 8.370 nan 0.000 0.433 13 H N 2.950 122.052 119.070 0.053 0.000 2.543 13 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 13 H C 0.472 175.740 175.328 -0.100 0.000 1.005 13 H CA 0.561 56.508 56.048 -0.169 0.000 1.146 13 H CB 0.364 29.986 29.762 -0.233 0.000 1.353 13 H HN 0.431 nan 8.280 nan 0.000 0.595 14 K N -0.417 119.747 120.400 -0.394 0.000 2.493 14 K HA 0.010 4.330 4.320 0.000 0.000 0.201 14 K C 2.052 178.548 176.600 -0.173 0.000 1.355 14 K CA 0.579 56.625 56.287 -0.401 0.000 0.953 14 K CB 0.554 32.839 32.500 -0.359 0.000 1.316 14 K HN 0.075 nan 8.250 nan 0.000 0.522 15 T N 1.311 115.809 114.554 -0.092 0.000 2.881 15 T HA -0.041 4.309 4.350 0.000 0.000 0.270 15 T C 1.595 176.268 174.700 -0.045 0.000 1.068 15 T CA 0.909 62.978 62.100 -0.051 0.000 1.131 15 T CB 0.047 68.902 68.868 -0.022 0.000 0.871 15 T HN 0.027 nan 8.240 nan 0.000 0.479 16 L N 0.680 121.878 121.223 -0.042 0.000 2.062 16 L HA 0.043 4.383 4.340 0.000 0.000 0.202 16 L C 2.563 179.400 176.870 -0.054 0.000 1.079 16 L CA 1.603 56.426 54.840 -0.028 0.000 0.755 16 L CB -1.197 40.867 42.059 0.007 0.000 0.913 16 L HN 0.279 nan 8.230 nan 0.000 0.445 17 D N -0.204 120.138 120.400 -0.096 0.000 2.315 17 D HA -0.164 4.476 4.640 0.000 0.000 0.211 17 D C 1.626 177.876 176.300 -0.083 0.000 0.977 17 D CA 1.324 55.263 54.000 -0.101 0.000 0.894 17 D CB 0.648 41.348 40.800 -0.167 0.000 0.910 17 D HN 0.351 nan 8.370 nan 0.000 0.490 18 A N -0.356 122.415 122.820 -0.082 0.000 1.999 18 A HA 0.011 4.331 4.320 0.000 0.000 0.200 18 A C 2.096 179.654 177.584 -0.042 0.000 1.363 18 A CA 0.849 52.849 52.037 -0.061 0.000 0.844 18 A CB -0.287 18.672 19.000 -0.069 0.000 0.954 18 A HN 0.201 nan 8.150 nan 0.000 0.481 19 S N 0.517 116.193 115.700 -0.040 0.000 2.419 19 S HA 0.105 4.575 4.470 0.000 0.000 0.233 19 S C 1.505 176.091 174.600 -0.024 0.000 1.016 19 S CA 1.420 59.603 58.200 -0.030 0.000 0.974 19 S CB -0.271 62.911 63.200 -0.029 0.000 0.786 19 S HN 1.008 nan 8.310 nan 0.000 0.492 20 A N -0.045 122.761 122.820 -0.024 0.000 2.460 20 A HA 0.398 4.718 4.320 0.000 0.000 0.258 20 A C 1.671 179.245 177.584 -0.017 0.000 1.300 20 A CA -0.116 51.911 52.037 -0.017 0.000 0.913 20 A CB -0.129 18.864 19.000 -0.012 0.000 1.031 20 A HN 0.550 nan 8.150 nan 0.000 0.512 21 Q N -0.448 119.338 119.800 -0.022 0.000 2.247 21 Q HA 0.201 4.541 4.340 0.000 0.000 0.211 21 Q C 0.900 176.890 176.000 -0.017 0.000 0.861 21 Q CA 0.380 56.170 55.803 -0.020 0.000 0.949 21 Q CB 0.265 28.986 28.738 -0.028 0.000 1.115 21 Q HN 0.607 nan 8.270 nan 0.000 0.507 22 K N -0.291 120.100 120.400 -0.016 0.000 2.360 22 K HA 0.281 4.601 4.320 0.000 0.000 0.196 22 K C 1.511 178.105 176.600 -0.011 0.000 1.049 22 K CA -0.118 56.162 56.287 -0.013 0.000 1.049 22 K CB 0.602 33.094 32.500 -0.013 0.000 0.881 22 K HN 0.105 nan 8.250 nan 0.000 0.542 23 I N 0.804 121.368 120.570 -0.011 0.000 3.083 23 I HA -0.202 3.968 4.170 0.000 0.000 0.273 23 I C 1.411 177.524 176.117 -0.007 0.000 1.297 23 I CA 0.636 61.931 61.300 -0.008 0.000 1.452 23 I CB 0.246 38.240 38.000 -0.009 0.000 1.078 23 I HN -0.052 nan 8.210 nan 0.000 0.484 24 V N -0.094 119.816 119.914 -0.007 0.000 2.535 24 V HA -0.130 3.990 4.120 0.000 0.000 0.246 24 V C 2.252 178.343 176.094 -0.005 0.000 1.045 24 V CA 1.302 63.599 62.300 -0.005 0.000 1.058 24 V CB -0.387 31.433 31.823 -0.006 0.000 0.689 24 V HN 0.338 nan 8.190 nan 0.000 0.461 25 E N 0.429 120.625 120.200 -0.006 0.000 2.285 25 E HA 0.013 4.363 4.350 0.000 0.000 0.194 25 E C 2.298 178.895 176.600 -0.005 0.000 0.997 25 E CA 1.057 57.453 56.400 -0.006 0.000 0.845 25 E CB -0.254 29.442 29.700 -0.006 0.000 0.782 25 E HN 0.534 nan 8.360 nan 0.000 0.491 26 A N 1.073 123.889 122.820 -0.005 0.000 1.978 26 A HA -0.061 4.259 4.320 0.000 0.000 0.220 26 A C 2.032 179.614 177.584 -0.004 0.000 1.170 26 A CA 1.791 53.825 52.037 -0.005 0.000 0.636 26 A CB -0.110 18.887 19.000 -0.005 0.000 0.810 26 A HN 0.179 nan 8.150 nan 0.000 0.448 27 A N -1.858 120.960 122.820 -0.004 0.000 2.535 27 A HA 0.460 4.780 4.320 0.000 0.000 0.273 27 A C 1.502 179.085 177.584 -0.002 0.000 1.267 27 A CA 0.016 52.051 52.037 -0.003 0.000 0.940 27 A CB -0.115 18.884 19.000 -0.002 0.000 1.101 27 A HN 0.385 nan 8.150 nan 0.000 0.521 28 R N -0.502 119.996 120.500 -0.003 0.000 2.290 28 R HA 0.180 4.520 4.340 0.000 0.000 0.197 28 R C 1.611 177.909 176.300 -0.002 0.000 0.913 28 R CA 0.400 56.498 56.100 -0.002 0.000 1.040 28 R CB 0.103 30.401 30.300 -0.002 0.000 0.992 28 R HN 0.453 nan 8.270 nan 0.000 0.500 29 R N -1.328 119.171 120.500 -0.002 0.000 2.265 29 R HA 0.111 4.451 4.340 0.000 0.000 0.194 29 R C 1.317 177.616 176.300 -0.002 0.000 0.931 29 R CA 1.118 57.217 56.100 -0.002 0.000 1.032 29 R CB 0.667 30.965 30.300 -0.003 0.000 0.980 29 R HN 0.137 nan 8.270 nan 0.000 0.497 30 S N -1.984 113.715 115.700 -0.002 0.000 2.648 30 S HA 0.263 4.733 4.470 0.000 0.000 0.270 30 S C 0.773 175.372 174.600 -0.002 0.000 1.082 30 S CA -0.040 58.159 58.200 -0.002 0.000 1.116 30 S CB 1.034 64.233 63.200 -0.002 0.000 1.040 30 S HN 0.250 nan 8.310 nan 0.000 0.572 31 G N 1.274 110.073 108.800 -0.001 0.000 3.252 31 G HA2 0.754 4.714 3.960 0.000 0.000 0.181 31 G HA3 0.754 4.714 3.960 0.000 0.000 0.181 31 G C 0.529 175.429 174.900 -0.001 0.000 1.187 31 G CA -0.149 44.951 45.100 -0.001 0.000 0.886 31 G HN 0.519 nan 8.290 nan 0.000 0.615 32 A N -1.072 121.748 122.820 -0.000 0.000 3.447 32 A HA 0.400 4.720 4.320 0.000 0.000 0.142 32 A C 1.140 178.724 177.584 -0.000 0.000 1.271 32 A CA 1.347 53.384 52.037 -0.000 0.000 1.067 32 A CB -0.395 18.605 19.000 0.000 0.000 1.324 32 A HN 0.480 nan 8.150 nan 0.000 0.654 33 Q N -1.488 118.312 119.800 -0.000 0.000 2.023 33 Q HA 0.427 4.767 4.340 0.000 0.000 0.221 33 Q C -1.216 174.784 176.000 -0.000 0.000 0.806 33 Q CA 0.158 55.961 55.803 -0.000 0.000 1.052 33 Q CB 1.137 29.875 28.738 -0.000 0.000 1.229 33 Q HN 0.660 nan 8.270 nan 0.000 0.440 34 V N -0.982 118.932 119.914 0.000 0.000 3.665 34 V HA -0.291 3.829 4.120 0.000 0.000 0.523 34 V C 0.733 176.828 176.094 0.001 0.000 0.682 34 V CA 0.949 63.250 62.300 0.000 0.000 2.080 34 V CB -0.934 30.889 31.823 -0.000 0.000 2.492 34 V HN 0.470 nan 8.190 nan 0.000 0.514 35 S N 0.678 116.379 115.700 0.002 0.000 2.577 35 S HA 0.513 4.983 4.470 0.000 0.000 0.219 35 S C 0.897 175.499 174.600 0.003 0.000 0.962 35 S CA 0.865 59.066 58.200 0.003 0.000 0.921 35 S CB 0.354 63.557 63.200 0.004 0.000 0.789 35 S HN 2.592 nan 8.310 nan 0.000 0.497 36 G N 3.205 112.006 108.800 0.002 0.000 2.757 36 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 36 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 36 G C -3.145 171.756 174.900 0.002 0.000 1.452 36 G CA -1.158 43.943 45.100 0.001 0.000 0.922 36 G HN 0.164 nan 8.290 nan 0.000 0.588 37 P HA 0.156 nan 4.420 nan 0.000 0.259 37 P C 0.280 177.583 177.300 0.005 0.000 1.211 37 P CA 0.359 63.460 63.100 0.000 0.000 0.810 37 P CB 0.249 31.947 31.700 -0.004 0.000 0.815 38 I N 7.287 127.862 120.570 0.008 0.000 2.337 38 I HA 0.091 4.261 4.170 0.000 0.000 0.291 38 I C -0.830 175.299 176.117 0.020 0.000 1.046 38 I CA -2.478 58.830 61.300 0.013 0.000 1.324 38 I CB 1.644 39.653 38.000 0.014 0.000 1.409 38 I HN 0.205 nan 8.210 nan 0.000 0.494 39 P HA -0.163 nan 4.420 nan 0.000 0.202 39 P C 0.154 177.482 177.300 0.047 0.000 1.149 39 P CA 0.676 63.794 63.100 0.031 0.000 0.931 39 P CB 0.504 32.221 31.700 0.030 0.000 0.762 40 L N -2.064 119.187 121.223 0.047 0.000 1.096 40 L HA -0.050 4.290 4.340 0.000 0.000 0.399 40 L C -2.554 174.360 176.870 0.073 0.000 1.003 40 L CA -0.529 54.342 54.840 0.052 0.000 1.217 40 L CB -0.878 41.211 42.059 0.049 0.000 0.817 40 L HN 0.170 nan 8.230 nan 0.000 0.447 41 P HA 0.378 nan 4.420 nan 0.000 0.278 41 P C -0.571 176.764 177.300 0.058 0.000 1.266 41 P CA -0.263 62.874 63.100 0.061 0.000 0.807 41 P CB 0.920 32.642 31.700 0.036 0.000 1.094 42 T N 0.472 115.049 114.554 0.039 0.000 2.925 42 T HA 0.433 4.783 4.350 0.000 0.000 0.285 42 T C 0.288 174.961 174.700 -0.045 0.000 1.021 42 T CA -0.548 61.541 62.100 -0.018 0.000 1.042 42 T CB 1.172 69.999 68.868 -0.068 0.000 1.037 42 T HN 0.307 nan 8.240 nan 0.000 0.481 43 R N 1.691 122.150 120.500 -0.069 0.000 3.194 43 R HA 0.414 4.754 4.340 0.000 0.000 0.306 43 R C -0.688 175.566 176.300 -0.077 0.000 1.347 43 R CA -0.223 55.846 56.100 -0.053 0.000 1.540 43 R CB -0.209 30.078 30.300 -0.022 0.000 1.352 43 R HN 0.458 nan 8.270 nan 0.000 0.621 44 V N 2.073 121.932 119.914 -0.092 0.000 2.617 44 V HA 0.015 4.135 4.120 0.000 0.000 0.304 44 V C 0.689 176.723 176.094 -0.100 0.000 1.040 44 V CA 0.574 62.815 62.300 -0.099 0.000 1.149 44 V CB 0.664 32.434 31.823 -0.088 0.000 0.914 44 V HN 0.451 nan 8.190 nan 0.000 0.487 45 R N 4.920 125.366 120.500 -0.090 0.000 2.360 45 R HA 0.385 4.725 4.340 0.000 0.000 0.318 45 R C -0.209 175.956 176.300 -0.225 0.000 0.950 45 R CA -0.745 55.267 56.100 -0.147 0.000 0.837 45 R CB 0.804 31.078 30.300 -0.042 0.000 1.165 45 R HN 0.682 nan 8.270 nan 0.000 0.458 46 R N 3.365 123.632 120.500 -0.388 0.000 2.539 46 R HA 0.280 4.620 4.340 0.000 0.000 0.275 46 R C -0.714 175.136 176.300 -0.751 0.000 1.077 46 R CA 0.245 56.106 56.100 -0.398 0.000 1.097 46 R CB 0.616 30.701 30.300 -0.358 0.000 1.018 46 R HN 0.343 nan 8.270 nan 0.000 0.483 47 F N -0.963 118.951 119.950 -0.061 0.000 2.599 47 F HA 0.321 4.848 4.527 0.000 0.000 0.311 47 F C -0.056 175.783 175.800 0.065 0.000 1.076 47 F CA -0.742 57.279 58.000 0.034 0.000 0.937 47 F CB 2.485 41.566 39.000 0.136 0.000 1.282 47 F HN 0.358 nan 8.300 nan 0.000 0.460 48 T N -0.154 114.574 114.554 0.289 0.000 3.201 48 T HA 0.513 4.863 4.350 0.000 0.000 0.338 48 T C -1.330 173.482 174.700 0.186 0.000 1.095 48 T CA -0.505 61.762 62.100 0.278 0.000 1.426 48 T CB 0.306 69.282 68.868 0.181 0.000 0.956 48 T HN 0.318 nan 8.240 nan 0.000 0.551 49 V N 3.719 123.721 119.914 0.146 0.000 2.340 49 V HA 0.323 4.443 4.120 0.000 0.000 0.277 49 V C 0.133 176.255 176.094 0.046 0.000 1.017 49 V CA -1.105 61.260 62.300 0.108 0.000 0.820 49 V CB 0.439 32.359 31.823 0.161 0.000 1.028 49 V HN 0.950 nan 8.190 nan 0.000 0.436 50 I N 3.908 124.495 120.570 0.028 0.000 2.827 50 I HA -0.295 3.875 4.170 0.000 0.000 0.126 50 I C 1.865 178.013 176.117 0.052 0.000 0.893 50 I CA 0.742 62.065 61.300 0.037 0.000 2.783 50 I CB -1.051 36.978 38.000 0.048 0.000 0.645 50 I HN 0.640 nan 8.210 nan 0.000 0.351 51 R N 2.956 123.475 120.500 0.032 0.000 2.113 51 R HA -0.124 4.216 4.340 0.000 0.000 0.244 51 R C 1.623 177.961 176.300 0.064 0.000 1.142 51 R CA 1.700 57.820 56.100 0.034 0.000 0.953 51 R CB -0.140 30.159 30.300 -0.001 0.000 0.860 51 R HN 0.805 nan 8.270 nan 0.000 0.438 52 G N 0.514 109.369 108.800 0.092 0.000 2.563 52 G HA2 0.286 4.246 3.960 0.000 0.000 0.283 52 G HA3 0.286 4.246 3.960 0.000 0.000 0.283 52 G C -2.263 172.716 174.900 0.132 0.000 1.309 52 G CA -0.958 44.219 45.100 0.129 0.000 1.022 52 G HN 0.113 nan 8.290 nan 0.000 0.501 53 P HA 0.401 nan 4.420 nan 0.000 0.284 53 P C -0.419 177.037 177.300 0.260 0.000 1.292 53 P CA -0.669 62.534 63.100 0.171 0.000 0.800 53 P CB 0.567 32.370 31.700 0.171 0.000 1.188 54 F N 0.041 120.011 119.950 0.033 0.000 2.038 54 F HA -0.298 4.229 4.527 0.000 0.000 0.355 54 F C 1.406 177.159 175.800 -0.077 0.000 1.120 54 F CA 1.636 59.631 58.000 -0.008 0.000 1.182 54 F CB -0.634 38.365 39.000 -0.000 0.000 1.830 54 F HN 0.757 nan 8.300 nan 0.000 0.738 55 K N 3.113 123.391 120.400 -0.202 0.000 2.140 55 K HA -0.336 3.984 4.320 0.000 0.000 0.322 55 K C 0.229 176.728 176.600 -0.169 0.000 1.645 55 K CA 0.974 57.115 56.287 -0.244 0.000 0.779 55 K CB -0.676 31.641 32.500 -0.305 0.000 0.959 55 K HN 1.209 nan 8.250 nan 0.000 0.857 56 H N -0.370 118.722 119.070 0.037 0.000 2.899 56 H HA -0.168 4.388 4.556 -0.000 0.000 0.282 56 H C 1.464 176.793 175.328 0.002 0.000 1.198 56 H CA 1.892 57.954 56.048 0.024 0.000 1.140 56 H CB -2.052 27.731 29.762 0.035 0.000 1.317 56 H HN 0.779 nan 8.280 nan 0.000 0.375 57 K N 0.084 120.505 120.400 0.035 0.000 2.576 57 K HA -0.300 4.020 4.320 0.000 0.000 0.201 57 K C 0.596 177.208 176.600 0.021 0.000 0.996 57 K CA 2.566 58.860 56.287 0.011 0.000 0.891 57 K CB -0.149 32.342 32.500 -0.015 0.000 1.026 57 K HN 0.209 nan 8.250 nan 0.000 0.517 58 D N -0.908 119.517 120.400 0.042 0.000 2.501 58 D HA 0.157 4.797 4.640 0.000 0.000 0.224 58 D C 0.317 176.614 176.300 -0.005 0.000 1.202 58 D CA 0.367 54.377 54.000 0.016 0.000 0.829 58 D CB 0.873 41.688 40.800 0.025 0.000 1.023 58 D HN 0.436 nan 8.370 nan 0.000 0.499 59 S N -1.136 114.559 115.700 -0.008 0.000 3.039 59 S HA 0.210 4.680 4.470 0.000 0.000 0.251 59 S C 1.113 175.665 174.600 -0.080 0.000 1.064 59 S CA -0.287 57.894 58.200 -0.033 0.000 0.822 59 S CB 1.599 64.795 63.200 -0.007 0.000 0.802 59 S HN -0.109 nan 8.310 nan 0.000 0.519 60 R N 1.173 121.632 120.500 -0.069 0.000 2.966 60 R HA -0.196 4.144 4.340 0.000 0.000 0.140 60 R C 0.136 176.336 176.300 -0.167 0.000 0.857 60 R CA 1.983 58.011 56.100 -0.121 0.000 1.505 60 R CB -1.976 28.202 30.300 -0.203 0.000 0.659 60 R HN 0.730 nan 8.270 nan 0.000 0.664 61 E N 0.808 120.839 120.200 -0.281 0.000 8.064 61 E HA -0.220 4.130 4.350 0.000 0.000 0.466 61 E C -1.225 175.156 176.600 -0.364 0.000 0.773 61 E CA 1.113 57.314 56.400 -0.332 0.000 1.348 61 E CB -0.293 29.241 29.700 -0.276 0.000 0.986 61 E HN 0.598 nan 8.360 nan 0.000 0.265 62 H N 1.942 120.669 119.070 -0.571 0.000 2.782 62 H HA 0.462 5.018 4.556 0.000 0.000 0.347 62 H C -0.974 174.004 175.328 -0.583 0.000 1.038 62 H CA -0.765 55.019 56.048 -0.441 0.000 1.255 62 H CB 0.837 30.482 29.762 -0.195 0.000 1.623 62 H HN 0.231 nan 8.280 nan 0.000 0.525 63 F N 2.759 122.822 119.950 0.188 0.000 2.477 63 F HA 0.201 4.728 4.527 -0.000 0.000 0.335 63 F C 0.220 176.131 175.800 0.185 0.000 1.130 63 F CA -0.943 57.139 58.000 0.136 0.000 0.948 63 F CB 1.721 40.775 39.000 0.091 0.000 1.154 63 F HN 0.594 nan 8.300 nan 0.000 0.439 64 E N 2.209 122.578 120.200 0.283 0.000 3.029 64 E HA 0.751 5.101 4.350 0.000 0.000 0.249 64 E C -1.241 175.451 176.600 0.152 0.000 1.089 64 E CA -1.071 55.446 56.400 0.195 0.000 1.089 64 E CB 1.660 31.383 29.700 0.038 0.000 1.428 64 E HN 0.512 nan 8.360 nan 0.000 0.555 65 L N 0.249 121.485 121.223 0.021 0.000 2.348 65 L HA 0.257 4.597 4.340 0.000 0.000 0.263 65 L C -1.500 175.211 176.870 -0.265 0.000 1.434 65 L CA -0.367 54.375 54.840 -0.164 0.000 0.801 65 L CB 0.447 42.429 42.059 -0.128 0.000 0.954 65 L HN 0.527 nan 8.230 nan 0.000 0.521 66 R N 0.374 120.736 120.500 -0.230 0.000 2.316 66 R HA 0.471 4.811 4.340 0.000 0.000 0.314 66 R C -0.457 175.678 176.300 -0.275 0.000 1.069 66 R CA -0.351 55.606 56.100 -0.237 0.000 0.959 66 R CB 0.518 30.690 30.300 -0.214 0.000 0.987 66 R HN 0.254 nan 8.270 nan 0.000 0.446 67 T N 4.086 118.512 114.554 -0.214 0.000 2.781 67 T HA 0.149 4.499 4.350 0.000 0.000 0.305 67 T C -0.475 174.162 174.700 -0.105 0.000 1.001 67 T CA -0.557 61.528 62.100 -0.025 0.000 0.950 67 T CB 0.027 68.932 68.868 0.061 0.000 0.955 67 T HN 0.425 nan 8.240 nan 0.000 0.471 68 H N 3.578 122.735 119.070 0.144 0.000 2.525 68 H HA 0.337 4.893 4.556 -0.000 0.000 0.339 68 H C 0.263 175.643 175.328 0.087 0.000 1.109 68 H CA -0.282 55.828 56.048 0.104 0.000 1.352 68 H CB 0.898 30.726 29.762 0.111 0.000 1.461 68 H HN 0.502 nan 8.280 nan 0.000 0.533 69 N N 2.954 121.768 118.700 0.190 0.000 2.321 69 N HA 0.373 5.113 4.740 0.000 0.000 0.299 69 N C -0.067 175.502 175.510 0.100 0.000 1.048 69 N CA -0.616 52.505 53.050 0.118 0.000 0.836 69 N CB 2.551 41.086 38.487 0.080 0.000 1.269 69 N HN 0.445 nan 8.380 nan 0.000 0.486 70 R N 0.996 121.537 120.500 0.069 0.000 2.836 70 R HA 0.519 4.859 4.340 0.000 0.000 0.269 70 R C -0.087 176.231 176.300 0.030 0.000 1.010 70 R CA -0.779 55.348 56.100 0.045 0.000 0.930 70 R CB 1.842 32.161 30.300 0.033 0.000 1.218 70 R HN 0.315 nan 8.270 nan 0.000 0.473 71 L N 0.032 121.268 121.223 0.021 0.000 3.358 71 L HA 0.173 4.513 4.340 0.000 0.000 0.169 71 L C 1.060 177.936 176.870 0.010 0.000 1.158 71 L CA 0.703 55.553 54.840 0.017 0.000 0.861 71 L CB -0.145 41.925 42.059 0.018 0.000 1.597 71 L HN 0.592 nan 8.230 nan 0.000 0.580 72 V N -0.407 119.513 119.914 0.009 0.000 0.568 72 V HA -0.326 3.794 4.120 0.000 0.000 0.092 72 V C -0.082 176.015 176.094 0.004 0.000 1.963 72 V CA 1.609 63.912 62.300 0.005 0.000 3.453 72 V CB -1.243 30.581 31.823 0.002 0.000 0.745 72 V HN 0.742 nan 8.190 nan 0.000 0.773 73 D N 0.362 120.765 120.400 0.004 0.000 7.409 73 D HA -0.129 4.511 4.640 0.000 0.000 0.261 73 D C -0.602 175.700 176.300 0.002 0.000 2.013 73 D CA 1.336 55.338 54.000 0.004 0.000 1.856 73 D CB -0.314 40.489 40.800 0.005 0.000 0.826 73 D HN 1.032 nan 8.370 nan 0.000 0.520 74 I N 0.987 121.558 120.570 0.002 0.000 2.336 74 I HA 0.560 4.730 4.170 0.000 0.000 0.292 74 I C 0.520 176.638 176.117 0.001 0.000 0.991 74 I CA -0.973 60.327 61.300 0.001 0.000 1.227 74 I CB 1.319 39.319 38.000 -0.000 0.000 1.366 74 I HN 0.300 nan 8.210 nan 0.000 0.466 75 I N 5.750 126.321 120.570 0.001 0.000 2.566 75 I HA 0.409 4.579 4.170 0.000 0.000 0.303 75 I C -0.380 175.738 176.117 0.001 0.000 0.983 75 I CA 0.035 61.336 61.300 0.001 0.000 1.235 75 I CB 0.638 38.639 38.000 0.001 0.000 1.386 75 I HN 0.716 nan 8.210 nan 0.000 0.494 76 N N 4.634 123.334 118.700 0.001 0.000 2.422 76 N HA -0.107 4.633 4.740 0.000 0.000 0.289 76 N C -2.447 173.063 175.510 0.000 0.000 1.385 76 N CA 0.009 53.059 53.050 0.000 0.000 0.639 76 N CB -0.836 37.651 38.487 0.000 0.000 0.914 76 N HN 0.307 nan 8.380 nan 0.000 0.516 77 P HA 0.056 nan 4.420 nan 0.000 0.262 77 P C 0.239 177.539 177.300 -0.000 0.000 1.455 77 P CA 0.184 63.284 63.100 -0.000 0.000 1.217 77 P CB 0.075 31.776 31.700 0.000 0.000 1.625 78 N N 2.719 121.418 118.700 -0.001 0.000 2.236 78 N HA 0.023 4.763 4.740 0.000 0.000 0.196 78 N C 0.956 176.465 175.510 -0.001 0.000 1.114 78 N CA -0.315 52.734 53.050 -0.001 0.000 0.859 78 N CB 0.145 38.632 38.487 -0.001 0.000 0.982 78 N HN 0.176 nan 8.380 nan 0.000 0.493 79 R N 0.107 120.606 120.500 -0.001 0.000 3.154 79 R HA -0.253 4.087 4.340 0.000 0.000 0.235 79 R C 1.533 177.832 176.300 -0.002 0.000 0.808 79 R CA 1.911 58.010 56.100 -0.001 0.000 1.801 79 R CB -1.395 28.904 30.300 -0.001 0.000 1.411 79 R HN 0.194 nan 8.270 nan 0.000 0.589 80 K N 0.907 121.306 120.400 -0.002 0.000 2.281 80 K HA -0.003 4.317 4.320 0.000 0.000 0.203 80 K C 1.570 178.169 176.600 -0.002 0.000 1.046 80 K CA 2.272 58.558 56.287 -0.002 0.000 0.938 80 K CB -0.158 32.341 32.500 -0.002 0.000 0.737 80 K HN 0.495 nan 8.250 nan 0.000 0.458 81 T N 0.140 114.693 114.554 -0.002 0.000 2.925 81 T HA 0.122 4.472 4.350 0.000 0.000 0.245 81 T C 1.693 176.391 174.700 -0.002 0.000 1.025 81 T CA 0.841 62.939 62.100 -0.002 0.000 1.149 81 T CB -0.146 68.721 68.868 -0.002 0.000 0.866 81 T HN 0.081 nan 8.240 nan 0.000 0.437 82 I N 1.449 122.018 120.570 -0.002 0.000 2.462 82 I HA -0.244 3.926 4.170 0.000 0.000 0.259 82 I C 2.477 178.592 176.117 -0.003 0.000 1.156 82 I CA 1.437 62.735 61.300 -0.002 0.000 1.417 82 I CB -0.395 37.604 38.000 -0.002 0.000 1.088 82 I HN 0.296 nan 8.210 nan 0.000 0.442 83 E N 0.266 120.465 120.200 -0.003 0.000 2.170 83 E HA -0.139 4.211 4.350 0.000 0.000 0.191 83 E C 2.129 178.727 176.600 -0.004 0.000 0.981 83 E CA 0.511 56.909 56.400 -0.003 0.000 0.830 83 E CB 0.166 29.864 29.700 -0.003 0.000 0.775 83 E HN 0.318 nan 8.360 nan 0.000 0.470 84 Q N -0.480 119.318 119.800 -0.004 0.000 2.432 84 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 84 Q C 1.500 177.497 176.000 -0.005 0.000 0.945 84 Q CA 0.554 56.354 55.803 -0.004 0.000 0.924 84 Q CB 0.595 29.330 28.738 -0.004 0.000 1.016 84 Q HN 0.370 nan 8.270 nan 0.000 0.503 85 L N -1.908 119.312 121.223 -0.005 0.000 2.519 85 L HA 0.165 4.505 4.340 0.000 0.000 0.194 85 L C 1.408 178.274 176.870 -0.006 0.000 1.072 85 L CA -0.014 54.823 54.840 -0.005 0.000 0.845 85 L CB -0.127 41.929 42.059 -0.005 0.000 1.138 85 L HN 0.070 nan 8.230 nan 0.000 0.487 86 M N 1.084 120.680 119.600 -0.005 0.000 2.781 86 M HA 0.010 4.490 4.480 0.000 0.000 0.208 86 M C 0.669 176.966 176.300 -0.006 0.000 1.231 86 M CA 0.773 56.069 55.300 -0.006 0.000 1.029 86 M CB -0.814 31.783 32.600 -0.005 0.000 1.753 86 M HN 0.375 nan 8.290 nan 0.000 0.448 87 T N -4.851 109.699 114.554 -0.007 0.000 3.211 87 T HA 0.259 4.609 4.350 0.000 0.000 0.261 87 T C 0.385 175.080 174.700 -0.007 0.000 0.880 87 T CA -0.317 61.779 62.100 -0.006 0.000 0.903 87 T CB 0.065 68.930 68.868 -0.005 0.000 1.264 87 T HN 0.202 nan 8.240 nan 0.000 0.532 88 L N 3.341 124.560 121.223 -0.008 0.000 2.719 88 L HA 0.461 4.801 4.340 0.000 0.000 0.236 88 L C -0.722 176.142 176.870 -0.010 0.000 1.221 88 L CA -0.594 54.241 54.840 -0.008 0.000 1.048 88 L CB 0.338 42.392 42.059 -0.008 0.000 1.364 88 L HN 0.173 nan 8.230 nan 0.000 0.447 89 D N 1.621 122.014 120.400 -0.010 0.000 2.382 89 D HA 0.456 5.096 4.640 0.000 0.000 0.245 89 D C 0.101 176.393 176.300 -0.014 0.000 1.120 89 D CA 0.323 54.316 54.000 -0.012 0.000 0.890 89 D CB 2.286 43.079 40.800 -0.012 0.000 1.201 89 D HN 0.188 nan 8.370 nan 0.000 0.433 90 L N 1.227 122.440 121.223 -0.017 0.000 2.307 90 L HA 0.409 4.749 4.340 0.000 0.000 0.252 90 L C -2.027 174.829 176.870 -0.023 0.000 1.191 90 L CA -1.445 53.384 54.840 -0.019 0.000 1.206 90 L CB 0.387 42.434 42.059 -0.018 0.000 1.687 90 L HN 0.246 nan 8.230 nan 0.000 0.520 91 P HA 0.167 nan 4.420 nan 0.000 0.274 91 P C -0.157 177.122 177.300 -0.035 0.000 1.260 91 P CA -0.287 62.797 63.100 -0.027 0.000 0.793 91 P CB 0.235 31.919 31.700 -0.027 0.000 1.048 92 T N -3.180 111.352 114.554 -0.038 0.000 3.144 92 T HA 0.275 4.625 4.350 0.000 0.000 0.249 92 T C 1.108 175.765 174.700 -0.071 0.000 1.089 92 T CA 0.250 62.322 62.100 -0.047 0.000 0.989 92 T CB -0.332 68.513 68.868 -0.038 0.000 0.992 92 T HN 0.590 nan 8.240 nan 0.000 0.540 93 G N 0.993 109.746 108.800 -0.079 0.000 4.543 93 G HA2 0.510 4.470 3.960 0.000 0.000 0.286 93 G HA3 0.510 4.470 3.960 0.000 0.000 0.286 93 G C -0.546 174.278 174.900 -0.126 0.000 1.112 93 G CA -0.364 44.659 45.100 -0.129 0.000 0.870 93 G HN 0.380 nan 8.290 nan 0.000 0.540 94 V N -0.149 119.710 119.914 -0.092 0.000 2.668 94 V HA 0.512 4.632 4.120 0.000 0.000 0.304 94 V C -0.898 175.161 176.094 -0.059 0.000 1.071 94 V CA -1.037 61.223 62.300 -0.067 0.000 0.894 94 V CB 2.198 33.999 31.823 -0.037 0.000 1.008 94 V HN 0.315 nan 8.190 nan 0.000 0.425 95 E N 3.439 123.607 120.200 -0.052 0.000 2.187 95 E HA 0.698 5.048 4.350 0.000 0.000 0.268 95 E C -1.441 175.148 176.600 -0.017 0.000 0.896 95 E CA -0.781 55.597 56.400 -0.037 0.000 0.766 95 E CB 1.694 31.367 29.700 -0.044 0.000 1.142 95 E HN 0.663 nan 8.360 nan 0.000 0.408 96 I N 2.047 122.609 120.570 -0.014 0.000 2.428 96 I HA 0.333 4.503 4.170 0.000 0.000 0.296 96 I C -0.071 176.043 176.117 -0.005 0.000 0.985 96 I CA -0.432 60.864 61.300 -0.006 0.000 1.260 96 I CB 1.444 39.440 38.000 -0.006 0.000 1.389 96 I HN 0.388 nan 8.210 nan 0.000 0.484 97 E N 5.065 125.265 120.200 -0.001 0.000 2.207 97 E HA 0.738 5.088 4.350 0.000 0.000 0.270 97 E C -1.257 175.344 176.600 0.002 0.000 0.927 97 E CA -0.818 55.582 56.400 0.000 0.000 0.799 97 E CB 2.368 32.070 29.700 0.002 0.000 1.172 97 E HN 0.410 nan 8.360 nan 0.000 0.404 98 I N 0.949 121.519 120.570 0.001 0.000 2.530 98 I HA 0.506 4.676 4.170 0.000 0.000 0.297 98 I C -0.157 175.962 176.117 0.002 0.000 1.011 98 I CA -0.674 60.627 61.300 0.001 0.000 1.107 98 I CB 1.294 39.294 38.000 -0.000 0.000 1.285 98 I HN 0.239 nan 8.210 nan 0.000 0.436 99 K N 2.280 122.681 120.400 0.003 0.000 2.499 99 K HA 0.913 5.233 4.320 0.000 0.000 0.277 99 K C -1.028 175.573 176.600 0.003 0.000 1.025 99 K CA -0.377 55.912 56.287 0.003 0.000 0.900 99 K CB 2.495 34.998 32.500 0.004 0.000 1.494 99 K HN 0.955 nan 8.250 nan 0.000 0.442 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658