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 2wdg_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 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N 2.517 123.086 120.570 -0.002 0.000 2.428 4 I HA 0.314 4.484 4.170 0.000 0.000 0.296 4 I C -0.182 175.933 176.117 -0.003 0.000 0.985 4 I CA -0.652 60.646 61.300 -0.003 0.000 1.260 4 I CB 1.344 39.342 38.000 -0.003 0.000 1.389 4 I HN 0.033 nan 8.210 nan 0.000 0.484 5 R N 7.101 127.600 120.500 -0.003 0.000 2.534 5 R HA 0.708 5.048 4.340 0.000 0.000 0.301 5 R C -1.267 175.031 176.300 -0.003 0.000 0.961 5 R CA -0.612 55.486 56.100 -0.002 0.000 0.871 5 R CB 1.566 31.866 30.300 -0.001 0.000 1.170 5 R HN 0.756 nan 8.270 nan 0.000 0.446 6 I N 0.903 121.471 120.570 -0.004 0.000 2.466 6 I HA 0.534 4.704 4.170 0.000 0.000 0.289 6 I C -0.957 175.158 176.117 -0.004 0.000 1.026 6 I CA -1.067 60.230 61.300 -0.005 0.000 1.078 6 I CB 2.043 40.039 38.000 -0.007 0.000 1.249 6 I HN 0.277 nan 8.210 nan 0.000 0.429 7 K N 7.261 127.658 120.400 -0.004 0.000 2.213 7 K HA 0.636 4.956 4.320 0.000 0.000 0.270 7 K C -1.057 175.540 176.600 -0.006 0.000 1.002 7 K CA -0.512 55.773 56.287 -0.002 0.000 0.868 7 K CB 2.390 34.890 32.500 -0.000 0.000 1.093 7 K HN 0.703 nan 8.250 nan 0.000 0.454 8 L N 3.804 125.025 121.223 -0.003 0.000 2.356 8 L HA 0.515 4.855 4.340 0.000 0.000 0.277 8 L C 0.520 177.391 176.870 0.001 0.000 0.996 8 L CA -0.522 54.313 54.840 -0.009 0.000 0.822 8 L CB 1.729 43.781 42.059 -0.012 0.000 1.256 8 L HN 0.487 nan 8.230 nan 0.000 0.413 9 R N 1.107 121.600 120.500 -0.012 0.000 3.474 9 R HA 0.897 5.237 4.340 0.000 0.000 0.224 9 R C -0.230 176.048 176.300 -0.037 0.000 1.554 9 R CA -0.513 55.588 56.100 0.002 0.000 0.952 9 R CB 1.316 31.612 30.300 -0.006 0.000 1.691 9 R HN 0.733 nan 8.270 nan 0.000 0.512 10 G N -0.411 108.332 108.800 -0.095 0.000 2.306 10 G HA2 -0.110 3.850 3.960 0.000 0.000 0.262 10 G HA3 -0.110 3.850 3.960 0.000 0.000 0.262 10 G C -0.426 174.424 174.900 -0.084 0.000 1.263 10 G CA -0.429 44.522 45.100 -0.248 0.000 1.088 10 G HN 0.447 nan 8.290 nan 0.000 0.489 11 F N -0.204 119.805 119.950 0.098 0.000 2.577 11 F HA 0.298 4.825 4.527 0.000 0.000 0.276 11 F C 1.078 176.970 175.800 0.152 0.000 1.032 11 F CA 0.162 58.253 58.000 0.152 0.000 1.297 11 F CB 0.703 39.757 39.000 0.091 0.000 1.061 11 F HN 0.361 nan 8.300 nan 0.000 0.680 12 D N 0.819 121.354 120.400 0.225 0.000 2.348 12 D HA -0.030 4.610 4.640 0.000 0.000 0.253 12 D C 0.862 177.139 176.300 -0.037 0.000 1.161 12 D CA 0.088 54.151 54.000 0.105 0.000 0.876 12 D CB 0.519 41.372 40.800 0.089 0.000 1.160 12 D HN 0.207 nan 8.370 nan 0.000 0.459 13 H N 3.349 122.213 119.070 -0.344 0.000 2.556 13 H HA 0.123 4.679 4.556 0.000 0.000 0.273 13 H C 0.025 175.231 175.328 -0.204 0.000 1.030 13 H CA 0.600 56.346 56.048 -0.504 0.000 1.156 13 H CB 0.188 29.615 29.762 -0.558 0.000 1.326 13 H HN 0.384 nan 8.280 nan 0.000 0.609 14 K N -0.402 119.999 120.400 0.001 0.000 2.353 14 K HA 0.027 4.347 4.320 0.000 0.000 0.206 14 K C 1.976 178.539 176.600 -0.061 0.000 1.191 14 K CA 0.839 57.086 56.287 -0.067 0.000 0.897 14 K CB 0.263 32.794 32.500 0.051 0.000 1.283 14 K HN 0.280 nan 8.250 nan 0.000 0.477 15 T N 0.473 115.013 114.554 -0.023 0.000 3.098 15 T HA 0.007 4.357 4.350 0.000 0.000 0.266 15 T C 1.475 176.150 174.700 -0.042 0.000 1.145 15 T CA 0.560 62.645 62.100 -0.025 0.000 1.092 15 T CB 0.093 68.956 68.868 -0.007 0.000 0.908 15 T HN 0.017 nan 8.240 nan 0.000 0.526 16 L N 0.225 121.410 121.223 -0.063 0.000 2.672 16 L HA 0.372 4.712 4.340 0.000 0.000 0.236 16 L C 1.347 178.167 176.870 -0.083 0.000 1.092 16 L CA 0.996 55.797 54.840 -0.066 0.000 0.887 16 L CB 0.008 42.029 42.059 -0.064 0.000 1.168 16 L HN 0.144 nan 8.230 nan 0.000 0.502 17 D N 0.042 120.369 120.400 -0.121 0.000 2.347 17 D HA 0.053 4.693 4.640 0.000 0.000 0.213 17 D C 1.768 178.011 176.300 -0.095 0.000 0.985 17 D CA 1.050 54.967 54.000 -0.139 0.000 0.879 17 D CB 0.665 41.317 40.800 -0.246 0.000 0.919 17 D HN 0.351 nan 8.370 nan 0.000 0.526 18 A N -0.579 122.196 122.820 -0.074 0.000 2.108 18 A HA 0.105 4.425 4.320 0.000 0.000 0.206 18 A C 2.022 179.583 177.584 -0.040 0.000 1.212 18 A CA 0.694 52.699 52.037 -0.053 0.000 0.843 18 A CB -0.193 18.780 19.000 -0.045 0.000 0.902 18 A HN 0.210 nan 8.150 nan 0.000 0.477 19 S N -0.251 115.425 115.700 -0.040 0.000 2.496 19 S HA 0.277 4.747 4.470 0.000 0.000 0.224 19 S C 1.683 176.265 174.600 -0.030 0.000 0.996 19 S CA 0.899 59.080 58.200 -0.032 0.000 0.927 19 S CB -0.033 63.148 63.200 -0.031 0.000 0.774 19 S HN 0.720 nan 8.310 nan 0.000 0.524 20 A N 0.851 123.650 122.820 -0.034 0.000 2.095 20 A HA 0.264 4.584 4.320 0.000 0.000 0.212 20 A C 2.040 179.609 177.584 -0.027 0.000 1.162 20 A CA 0.572 52.592 52.037 -0.028 0.000 0.753 20 A CB -0.352 18.630 19.000 -0.030 0.000 0.840 20 A HN 0.568 nan 8.150 nan 0.000 0.468 21 Q N -0.773 119.009 119.800 -0.031 0.000 2.356 21 Q HA 0.049 4.389 4.340 0.000 0.000 0.205 21 Q C 1.779 177.766 176.000 -0.023 0.000 0.901 21 Q CA 0.284 56.070 55.803 -0.027 0.000 0.938 21 Q CB 0.146 28.864 28.738 -0.033 0.000 1.081 21 Q HN 0.408 nan 8.270 nan 0.000 0.517 22 K N 1.058 121.445 120.400 -0.022 0.000 2.078 22 K HA 0.029 4.349 4.320 0.000 0.000 0.203 22 K C 1.060 177.651 176.600 -0.016 0.000 1.043 22 K CA 0.641 56.916 56.287 -0.019 0.000 0.960 22 K CB -0.018 32.470 32.500 -0.019 0.000 0.761 22 K HN 0.272 nan 8.250 nan 0.000 0.448 23 I N 2.429 122.989 120.570 -0.016 0.000 3.426 23 I HA -0.045 4.125 4.170 0.000 0.000 0.295 23 I C 0.522 176.632 176.117 -0.012 0.000 1.215 23 I CA 0.009 61.301 61.300 -0.013 0.000 1.383 23 I CB 0.062 38.054 38.000 -0.013 0.000 1.110 23 I HN -0.175 nan 8.210 nan 0.000 0.540 24 V N -0.024 119.883 119.914 -0.012 0.000 3.400 24 V HA 0.081 4.201 4.120 0.000 0.000 0.281 24 V C 1.407 177.495 176.094 -0.010 0.000 1.617 24 V CA 0.173 62.466 62.300 -0.011 0.000 1.044 24 V CB 0.455 32.271 31.823 -0.012 0.000 0.858 24 V HN 0.414 nan 8.190 nan 0.000 0.425 25 E N 0.931 121.124 120.200 -0.010 0.000 2.441 25 E HA 0.353 4.703 4.350 0.000 0.000 0.212 25 E C 1.590 178.185 176.600 -0.008 0.000 0.840 25 E CA 0.753 57.148 56.400 -0.009 0.000 1.143 25 E CB 0.723 30.417 29.700 -0.010 0.000 1.153 25 E HN 0.394 nan 8.360 nan 0.000 0.539 26 A N 0.574 123.389 122.820 -0.009 0.000 2.415 26 A HA 0.551 4.871 4.320 0.000 0.000 0.248 26 A C 1.406 178.986 177.584 -0.007 0.000 1.299 26 A CA 0.605 52.637 52.037 -0.008 0.000 0.899 26 A CB 0.089 19.084 19.000 -0.009 0.000 0.997 26 A HN 0.199 nan 8.150 nan 0.000 0.506 27 A N -0.839 121.976 122.820 -0.007 0.000 2.027 27 A HA 0.265 4.585 4.320 0.000 0.000 0.196 27 A C 1.852 179.432 177.584 -0.006 0.000 1.573 27 A CA 0.194 52.227 52.037 -0.007 0.000 1.097 27 A CB 0.052 19.047 19.000 -0.007 0.000 1.196 27 A HN 0.311 nan 8.150 nan 0.000 0.462 28 R N 0.074 120.570 120.500 -0.006 0.000 2.115 28 R HA -0.015 4.325 4.340 0.000 0.000 0.226 28 R C 2.365 178.662 176.300 -0.005 0.000 1.100 28 R CA 1.394 57.490 56.100 -0.005 0.000 0.980 28 R CB -0.153 30.144 30.300 -0.006 0.000 0.875 28 R HN 0.532 nan 8.270 nan 0.000 0.445 29 R N 0.634 121.131 120.500 -0.005 0.000 2.092 29 R HA -0.084 4.256 4.340 0.000 0.000 0.231 29 R C 1.937 178.235 176.300 -0.004 0.000 1.119 29 R CA 1.975 58.072 56.100 -0.005 0.000 0.970 29 R CB -0.012 30.285 30.300 -0.005 0.000 0.864 29 R HN 0.205 nan 8.270 nan 0.000 0.440 30 S N -1.374 114.323 115.700 -0.005 0.000 2.501 30 S HA 0.215 4.685 4.470 0.000 0.000 0.220 30 S C 0.704 175.302 174.600 -0.004 0.000 0.997 30 S CA 0.012 58.210 58.200 -0.004 0.000 0.919 30 S CB 0.809 64.007 63.200 -0.005 0.000 0.778 30 S HN 0.410 nan 8.310 nan 0.000 0.523 31 G N -0.405 108.392 108.800 -0.004 0.000 2.818 31 G HA2 0.681 4.641 3.960 0.000 0.000 0.286 31 G HA3 0.681 4.641 3.960 0.000 0.000 0.286 31 G C 0.596 175.494 174.900 -0.004 0.000 1.364 31 G CA -0.377 44.721 45.100 -0.004 0.000 0.938 31 G HN 0.296 nan 8.290 nan 0.000 0.490 32 A N -0.512 122.306 122.820 -0.003 0.000 1.873 32 A HA 0.196 4.516 4.320 0.000 0.000 0.211 32 A C 0.961 178.543 177.584 -0.003 0.000 1.218 32 A CA 1.539 53.574 52.037 -0.003 0.000 0.659 32 A CB -0.687 18.311 19.000 -0.003 0.000 0.853 32 A HN 0.650 nan 8.150 nan 0.000 0.466 33 Q N -2.246 117.552 119.800 -0.003 0.000 2.418 33 Q HA 0.580 4.920 4.340 0.000 0.000 0.282 33 Q C -1.877 174.121 176.000 -0.004 0.000 1.044 33 Q CA -0.741 55.060 55.803 -0.004 0.000 0.813 33 Q CB 2.751 31.488 28.738 -0.003 0.000 1.428 33 Q HN 0.285 nan 8.270 nan 0.000 0.402 34 V N 1.237 121.148 119.914 -0.004 0.000 2.495 34 V HA 0.396 4.516 4.120 0.000 0.000 0.298 34 V C -0.137 175.954 176.094 -0.005 0.000 1.031 34 V CA -0.897 61.401 62.300 -0.005 0.000 0.871 34 V CB 1.645 33.464 31.823 -0.006 0.000 0.988 34 V HN 0.884 nan 8.190 nan 0.000 0.432 35 S N 3.170 118.868 115.700 -0.004 0.000 2.516 35 S HA 0.397 4.867 4.470 0.000 0.000 0.282 35 S C 0.813 175.411 174.600 -0.004 0.000 1.286 35 S CA -0.070 58.128 58.200 -0.003 0.000 1.066 35 S CB 0.697 63.896 63.200 -0.002 0.000 0.884 35 S HN 1.419 nan 8.310 nan 0.000 0.491 36 G N 3.390 112.187 108.800 -0.005 0.000 2.614 36 G HA2 0.210 4.170 3.960 0.000 0.000 0.229 36 G HA3 0.210 4.170 3.960 0.000 0.000 0.229 36 G C -2.643 172.253 174.900 -0.006 0.000 1.232 36 G CA -0.925 44.172 45.100 -0.006 0.000 0.857 36 G HN 0.617 nan 8.290 nan 0.000 0.560 37 P HA 0.147 nan 4.420 nan 0.000 0.261 37 P C 0.109 177.407 177.300 -0.004 0.000 1.203 37 P CA 0.287 63.382 63.100 -0.009 0.000 0.767 37 P CB 0.279 31.970 31.700 -0.015 0.000 0.785 38 I N 2.779 123.349 120.570 -0.000 0.000 2.354 38 I HA 0.625 4.795 4.170 0.000 0.000 0.292 38 I C -2.633 173.491 176.117 0.011 0.000 0.989 38 I CA -3.115 58.188 61.300 0.005 0.000 1.188 38 I CB 2.394 40.397 38.000 0.005 0.000 1.342 38 I HN 0.102 nan 8.210 nan 0.000 0.457 39 P HA 0.336 nan 4.420 nan 0.000 0.300 39 P C -0.480 176.840 177.300 0.034 0.000 1.356 39 P CA -0.475 62.644 63.100 0.032 0.000 0.823 39 P CB 1.509 33.233 31.700 0.040 0.000 0.934 40 L N 3.561 124.804 121.223 0.034 0.000 2.490 40 L HA 0.651 4.991 4.340 0.000 0.000 0.245 40 L C -1.913 174.976 176.870 0.032 0.000 1.185 40 L CA -2.482 52.375 54.840 0.027 0.000 0.813 40 L CB -1.060 41.013 42.059 0.022 0.000 1.233 40 L HN 0.178 nan 8.230 nan 0.000 0.489 41 P HA -0.049 nan 4.420 nan 0.000 0.261 41 P C -0.450 176.855 177.300 0.007 0.000 1.173 41 P CA 0.189 63.295 63.100 0.011 0.000 0.760 41 P CB 0.205 31.906 31.700 0.002 0.000 0.783 42 T N 5.335 119.885 114.554 -0.008 0.000 3.455 42 T HA 0.100 4.450 4.350 0.000 0.000 0.286 42 T C 0.778 175.423 174.700 -0.091 0.000 1.157 42 T CA -0.405 61.660 62.100 -0.058 0.000 1.090 42 T CB -0.528 68.266 68.868 -0.123 0.000 1.112 42 T HN 0.219 nan 8.240 nan 0.000 0.779 43 R N 2.191 122.660 120.500 -0.052 0.000 2.486 43 R HA 0.076 4.416 4.340 0.000 0.000 0.303 43 R C -0.098 176.149 176.300 -0.089 0.000 0.958 43 R CA -0.023 56.046 56.100 -0.052 0.000 1.077 43 R CB -0.069 30.220 30.300 -0.017 0.000 0.921 43 R HN 0.282 nan 8.270 nan 0.000 0.406 44 V N 4.498 124.347 119.914 -0.108 0.000 2.617 44 V HA 0.299 4.419 4.120 0.000 0.000 0.298 44 V C 0.776 176.773 176.094 -0.162 0.000 1.048 44 V CA -0.629 61.580 62.300 -0.151 0.000 0.964 44 V CB 1.755 33.483 31.823 -0.158 0.000 1.004 44 V HN 0.531 nan 8.190 nan 0.000 0.466 45 R N 3.814 124.172 120.500 -0.236 0.000 2.443 45 R HA 0.417 4.757 4.340 0.000 0.000 0.287 45 R C -0.360 175.568 176.300 -0.619 0.000 1.425 45 R CA -0.360 55.555 56.100 -0.308 0.000 1.300 45 R CB 0.746 30.908 30.300 -0.229 0.000 1.129 45 R HN 0.725 nan 8.270 nan 0.000 0.577 46 R N 2.080 122.270 120.500 -0.517 0.000 2.549 46 R HA 0.578 4.918 4.340 0.000 0.000 0.267 46 R C -0.558 175.401 176.300 -0.569 0.000 1.045 46 R CA -0.418 55.314 56.100 -0.613 0.000 1.115 46 R CB 0.841 30.946 30.300 -0.324 0.000 1.121 46 R HN 0.214 nan 8.270 nan 0.000 0.543 47 F N -2.686 117.288 119.950 0.040 0.000 2.651 47 F HA 0.277 4.804 4.527 0.000 0.000 0.327 47 F C -0.965 174.897 175.800 0.103 0.000 1.133 47 F CA -1.199 56.844 58.000 0.071 0.000 1.076 47 F CB 0.336 39.390 39.000 0.089 0.000 1.315 47 F HN 0.229 nan 8.300 nan 0.000 0.499 48 T N 2.644 117.379 114.554 0.301 0.000 2.922 48 T HA 0.738 5.088 4.350 0.000 0.000 0.285 48 T C -0.716 174.049 174.700 0.109 0.000 1.005 48 T CA -0.642 61.583 62.100 0.208 0.000 1.061 48 T CB 2.146 71.144 68.868 0.217 0.000 1.007 48 T HN 0.796 nan 8.240 nan 0.000 0.502 49 V N 2.696 122.607 119.914 -0.005 0.000 3.159 49 V HA 0.568 4.688 4.120 0.000 0.000 0.308 49 V C -1.599 174.463 176.094 -0.052 0.000 1.190 49 V CA -1.231 61.066 62.300 -0.005 0.000 1.037 49 V CB 2.045 33.894 31.823 0.043 0.000 1.060 49 V HN 0.771 nan 8.190 nan 0.000 0.437 50 I N 4.012 124.572 120.570 -0.017 0.000 2.307 50 I HA 0.502 4.672 4.170 0.000 0.000 0.287 50 I C 1.368 177.489 176.117 0.007 0.000 1.054 50 I CA -0.247 61.044 61.300 -0.015 0.000 1.218 50 I CB -0.034 37.968 38.000 0.002 0.000 1.398 50 I HN 0.749 nan 8.210 nan 0.000 0.475 51 R N 4.306 124.797 120.500 -0.016 0.000 2.249 51 R HA -0.198 4.142 4.340 0.000 0.000 0.229 51 R C 1.261 177.583 176.300 0.036 0.000 1.104 51 R CA 1.815 57.914 56.100 -0.002 0.000 0.876 51 R CB -0.951 29.328 30.300 -0.035 0.000 0.871 51 R HN 0.793 nan 8.270 nan 0.000 0.426 52 G N 1.145 109.977 108.800 0.053 0.000 2.562 52 G HA2 0.020 3.980 3.960 0.000 0.000 0.233 52 G HA3 0.020 3.980 3.960 0.000 0.000 0.233 52 G C -1.408 173.589 174.900 0.161 0.000 1.266 52 G CA -0.852 44.323 45.100 0.126 0.000 0.852 52 G HN 0.255 nan 8.290 nan 0.000 0.581 53 P HA -0.085 nan 4.420 nan 0.000 0.215 53 P C 1.499 178.942 177.300 0.238 0.000 1.157 53 P CA 0.593 63.790 63.100 0.162 0.000 0.856 53 P CB 0.148 31.923 31.700 0.125 0.000 0.786 54 F N 2.152 122.140 119.950 0.063 0.000 2.016 54 F HA 0.053 4.580 4.527 0.000 0.000 0.290 54 F C 0.936 176.710 175.800 -0.044 0.000 1.166 54 F CA 1.117 59.119 58.000 0.004 0.000 1.156 54 F CB -0.298 38.692 39.000 -0.018 0.000 0.995 54 F HN -0.098 nan 8.300 nan 0.000 0.477 55 K N -0.149 120.150 120.400 -0.169 0.000 2.579 55 K HA 0.182 4.502 4.320 0.000 0.000 0.283 55 K C -1.855 174.428 176.600 -0.530 0.000 1.069 55 K CA -0.556 55.517 56.287 -0.356 0.000 0.977 55 K CB 0.122 32.282 32.500 -0.567 0.000 1.334 55 K HN 0.336 nan 8.250 nan 0.000 0.462 56 H N 3.333 122.375 119.070 -0.046 0.000 2.806 56 H HA 0.119 4.675 4.556 0.000 0.000 0.218 56 H C -0.173 175.130 175.328 -0.041 0.000 1.392 56 H CA -0.723 55.307 56.048 -0.030 0.000 1.358 56 H CB 1.052 30.809 29.762 -0.007 0.000 1.944 56 H HN 0.488 nan 8.280 nan 0.000 0.530 57 K N 0.700 121.105 120.400 0.007 0.000 2.638 57 K HA -0.113 4.207 4.320 0.000 0.000 0.196 57 K C 0.234 176.831 176.600 -0.006 0.000 1.046 57 K CA 1.024 57.305 56.287 -0.010 0.000 0.925 57 K CB 0.032 32.511 32.500 -0.036 0.000 0.773 57 K HN 0.596 nan 8.250 nan 0.000 0.499 58 D N -1.440 118.967 120.400 0.012 0.000 2.726 58 D HA 0.039 4.679 4.640 0.000 0.000 0.241 58 D C -0.212 176.068 176.300 -0.033 0.000 1.150 58 D CA -0.032 53.958 54.000 -0.016 0.000 1.089 58 D CB 0.223 41.017 40.800 -0.010 0.000 1.260 58 D HN -0.062 nan 8.370 nan 0.000 0.637 59 S N -0.028 115.640 115.700 -0.053 0.000 3.252 59 S HA -0.285 4.185 4.470 0.000 0.000 0.349 59 S C 0.393 174.935 174.600 -0.097 0.000 0.899 59 S CA 0.724 58.879 58.200 -0.074 0.000 1.273 59 S CB -1.404 61.761 63.200 -0.059 0.000 0.868 59 S HN 0.362 nan 8.310 nan 0.000 0.472 60 R N 0.837 121.257 120.500 -0.132 0.000 2.745 60 R HA 0.647 4.987 4.340 0.000 0.000 0.251 60 R C 0.398 176.555 176.300 -0.239 0.000 1.257 60 R CA -0.555 55.447 56.100 -0.162 0.000 1.102 60 R CB 0.326 30.521 30.300 -0.176 0.000 1.151 60 R HN 0.692 nan 8.270 nan 0.000 0.571 61 E N 0.546 120.570 120.200 -0.294 0.000 2.304 61 E HA 0.172 4.523 4.350 0.000 0.000 0.277 61 E C -1.725 174.580 176.600 -0.491 0.000 0.898 61 E CA -0.532 55.650 56.400 -0.363 0.000 0.764 61 E CB 1.438 30.973 29.700 -0.275 0.000 1.216 61 E HN 0.770 nan 8.360 nan 0.000 0.419 62 H N 2.771 121.564 119.070 -0.461 0.000 2.667 62 H HA 0.587 5.143 4.556 0.000 0.000 0.353 62 H C -0.996 174.100 175.328 -0.387 0.000 1.072 62 H CA -1.047 54.704 56.048 -0.495 0.000 1.214 62 H CB 1.042 30.698 29.762 -0.178 0.000 1.600 62 H HN 0.247 nan 8.280 nan 0.000 0.527 63 F N 0.267 120.346 119.950 0.215 0.000 2.618 63 F HA 0.558 5.085 4.527 0.000 0.000 0.332 63 F C -0.122 175.655 175.800 -0.037 0.000 1.061 63 F CA -1.299 56.756 58.000 0.092 0.000 0.974 63 F CB 1.720 40.795 39.000 0.125 0.000 1.310 63 F HN 0.634 nan 8.300 nan 0.000 0.491 64 E N 0.310 120.563 120.200 0.089 0.000 2.378 64 E HA 0.626 4.976 4.350 0.000 0.000 0.265 64 E C -1.819 174.635 176.600 -0.243 0.000 0.932 64 E CA -1.168 55.076 56.400 -0.259 0.000 0.795 64 E CB 2.756 32.301 29.700 -0.258 0.000 1.296 64 E HN 0.595 nan 8.360 nan 0.000 0.438 65 L N 1.415 122.406 121.223 -0.386 0.000 2.556 65 L HA 0.338 4.678 4.340 0.000 0.000 0.243 65 L C -0.711 175.965 176.870 -0.324 0.000 1.331 65 L CA -0.381 54.250 54.840 -0.349 0.000 0.927 65 L CB 0.303 42.174 42.059 -0.313 0.000 1.219 65 L HN 0.468 nan 8.230 nan 0.000 0.490 66 R N 1.251 121.601 120.500 -0.250 0.000 2.543 66 R HA 0.031 4.371 4.340 0.000 0.000 0.348 66 R C 0.169 176.395 176.300 -0.123 0.000 0.981 66 R CA 0.250 56.214 56.100 -0.227 0.000 1.019 66 R CB -0.037 30.107 30.300 -0.259 0.000 0.944 66 R HN 0.468 nan 8.270 nan 0.000 0.425 67 T N 4.166 118.698 114.554 -0.036 0.000 3.005 67 T HA 0.117 4.467 4.350 0.000 0.000 0.323 67 T C -0.175 174.590 174.700 0.109 0.000 1.131 67 T CA -0.675 61.562 62.100 0.229 0.000 0.977 67 T CB -0.173 68.857 68.868 0.270 0.000 1.055 67 T HN 0.479 nan 8.240 nan 0.000 0.562 68 H N 3.468 122.638 119.070 0.166 0.000 2.822 68 H HA 0.387 4.943 4.556 0.000 0.000 0.373 68 H C 0.640 176.010 175.328 0.070 0.000 1.223 68 H CA 0.311 56.421 56.048 0.103 0.000 1.436 68 H CB 0.463 30.292 29.762 0.111 0.000 1.439 68 H HN 0.453 nan 8.280 nan 0.000 0.618 69 N N 0.816 119.626 118.700 0.184 0.000 2.242 69 N HA 0.447 5.187 4.740 0.000 0.000 0.292 69 N C -1.081 174.479 175.510 0.083 0.000 1.125 69 N CA -0.744 52.366 53.050 0.100 0.000 0.783 69 N CB 2.946 41.470 38.487 0.062 0.000 1.558 69 N HN 0.512 nan 8.380 nan 0.000 0.472 70 R N 0.967 121.497 120.500 0.049 0.000 2.629 70 R HA 0.592 4.932 4.340 0.000 0.000 0.266 70 R C -2.055 174.255 176.300 0.016 0.000 1.051 70 R CA -0.631 55.487 56.100 0.031 0.000 0.895 70 R CB 1.423 31.735 30.300 0.020 0.000 1.246 70 R HN 0.454 nan 8.270 nan 0.000 0.459 71 L N 3.214 124.443 121.223 0.011 0.000 2.409 71 L HA 0.769 5.109 4.340 0.000 0.000 0.262 71 L C -1.774 175.096 176.870 0.001 0.000 0.992 71 L CA -0.653 54.190 54.840 0.005 0.000 0.817 71 L CB 2.608 44.671 42.059 0.007 0.000 1.350 71 L HN 0.441 nan 8.230 nan 0.000 0.411 72 V N 3.038 122.951 119.914 -0.002 0.000 2.817 72 V HA 0.579 4.699 4.120 0.000 0.000 0.303 72 V C -1.562 174.530 176.094 -0.004 0.000 1.151 72 V CA -0.723 61.574 62.300 -0.004 0.000 0.929 72 V CB 2.175 33.994 31.823 -0.007 0.000 1.030 72 V HN 0.728 nan 8.190 nan 0.000 0.427 73 D N 3.589 123.987 120.400 -0.003 0.000 2.619 73 D HA 0.615 5.255 4.640 0.000 0.000 0.241 73 D C -0.538 175.760 176.300 -0.003 0.000 1.087 73 D CA -0.201 53.797 54.000 -0.003 0.000 0.851 73 D CB 2.720 43.519 40.800 -0.002 0.000 1.474 73 D HN 0.614 nan 8.370 nan 0.000 0.478 74 I N -0.499 120.069 120.570 -0.004 0.000 2.498 74 I HA 0.443 4.613 4.170 0.000 0.000 0.301 74 I C 1.419 177.535 176.117 -0.003 0.000 0.984 74 I CA -0.839 60.459 61.300 -0.004 0.000 1.204 74 I CB 1.725 39.722 38.000 -0.004 0.000 1.362 74 I HN 0.365 nan 8.210 nan 0.000 0.471 75 I N 1.255 121.823 120.570 -0.003 0.000 2.628 75 I HA 0.167 4.337 4.170 0.000 0.000 0.255 75 I C 0.670 176.785 176.117 -0.002 0.000 1.119 75 I CA 0.506 61.804 61.300 -0.002 0.000 1.448 75 I CB -0.177 37.822 38.000 -0.002 0.000 1.133 75 I HN 0.707 nan 8.210 nan 0.000 0.438 76 N N 3.973 122.671 118.700 -0.003 0.000 2.426 76 N HA 0.316 5.056 4.740 0.000 0.000 0.257 76 N C -2.568 172.940 175.510 -0.003 0.000 1.002 76 N CA -2.271 50.778 53.050 -0.003 0.000 0.942 76 N CB 1.076 39.562 38.487 -0.003 0.000 1.112 76 N HN 0.086 nan 8.380 nan 0.000 0.499 77 P HA 0.202 nan 4.420 nan 0.000 0.227 77 P C -1.355 175.943 177.300 -0.003 0.000 1.815 77 P CA -0.470 62.628 63.100 -0.003 0.000 1.134 77 P CB -0.123 31.576 31.700 -0.003 0.000 1.795 78 N N 2.285 120.984 118.700 -0.003 0.000 2.471 78 N HA 0.265 5.005 4.740 0.000 0.000 0.288 78 N C 0.820 176.329 175.510 -0.003 0.000 1.220 78 N CA -0.728 52.320 53.050 -0.003 0.000 0.893 78 N CB 1.384 39.869 38.487 -0.003 0.000 1.256 78 N HN -0.132 nan 8.380 nan 0.000 0.534 79 R N 0.208 120.706 120.500 -0.003 0.000 2.189 79 R HA 0.003 4.343 4.340 0.000 0.000 0.223 79 R C 1.593 177.891 176.300 -0.003 0.000 1.092 79 R CA 0.568 56.666 56.100 -0.003 0.000 0.989 79 R CB -0.507 29.792 30.300 -0.003 0.000 0.876 79 R HN 0.626 nan 8.270 nan 0.000 0.457 80 K N 0.597 120.995 120.400 -0.003 0.000 2.057 80 K HA -0.097 4.223 4.320 0.000 0.000 0.206 80 K C 1.915 178.512 176.600 -0.004 0.000 1.050 80 K CA 1.972 58.257 56.287 -0.004 0.000 0.935 80 K CB -0.049 32.449 32.500 -0.003 0.000 0.715 80 K HN 0.357 nan 8.250 nan 0.000 0.439 81 T N 0.032 114.584 114.554 -0.004 0.000 2.732 81 T HA -0.073 4.277 4.350 0.000 0.000 0.261 81 T C 1.993 176.690 174.700 -0.005 0.000 1.040 81 T CA 0.771 62.868 62.100 -0.005 0.000 1.145 81 T CB -0.345 68.520 68.868 -0.005 0.000 0.866 81 T HN 0.006 nan 8.240 nan 0.000 0.427 82 I N 2.326 122.893 120.570 -0.004 0.000 2.462 82 I HA -0.199 3.971 4.170 0.000 0.000 0.259 82 I C 2.362 178.476 176.117 -0.005 0.000 1.156 82 I CA 1.452 62.750 61.300 -0.005 0.000 1.417 82 I CB -1.373 36.625 38.000 -0.004 0.000 1.088 82 I HN 0.568 nan 8.210 nan 0.000 0.442 83 E N 0.999 121.196 120.200 -0.005 0.000 2.014 83 E HA -0.200 4.150 4.350 0.000 0.000 0.190 83 E C 1.491 178.087 176.600 -0.006 0.000 0.980 83 E CA 0.613 57.010 56.400 -0.005 0.000 0.807 83 E CB 0.045 29.742 29.700 -0.004 0.000 0.770 83 E HN 0.386 nan 8.360 nan 0.000 0.451 84 Q N 0.255 120.051 119.800 -0.006 0.000 2.541 84 Q HA -0.004 4.336 4.340 0.000 0.000 0.216 84 Q C 0.918 176.914 176.000 -0.008 0.000 0.968 84 Q CA 0.548 56.347 55.803 -0.007 0.000 0.989 84 Q CB 0.041 28.775 28.738 -0.007 0.000 0.991 84 Q HN 0.352 nan 8.270 nan 0.000 0.549 85 L N -2.906 118.312 121.223 -0.007 0.000 2.932 85 L HA 0.198 4.538 4.340 0.000 0.000 0.168 85 L C 1.401 178.266 176.870 -0.008 0.000 1.125 85 L CA -0.215 54.620 54.840 -0.008 0.000 0.868 85 L CB -0.372 41.682 42.059 -0.008 0.000 1.496 85 L HN 0.157 nan 8.230 nan 0.000 0.519 86 M N 0.881 120.476 119.600 -0.007 0.000 2.521 86 M HA -0.143 4.337 4.480 0.000 0.000 0.260 86 M C 1.719 178.015 176.300 -0.007 0.000 1.068 86 M CA 2.011 57.307 55.300 -0.007 0.000 1.060 86 M CB -0.342 32.255 32.600 -0.006 0.000 1.398 86 M HN 0.631 nan 8.290 nan 0.000 0.473 87 T N -3.519 111.031 114.554 -0.007 0.000 3.330 87 T HA 0.137 4.487 4.350 0.000 0.000 0.240 87 T C 0.456 175.151 174.700 -0.008 0.000 0.988 87 T CA -0.438 61.658 62.100 -0.007 0.000 1.253 87 T CB -0.584 68.281 68.868 -0.006 0.000 1.163 87 T HN 0.077 nan 8.240 nan 0.000 0.382 88 L N 3.968 125.186 121.223 -0.008 0.000 2.694 88 L HA 0.264 4.604 4.340 0.000 0.000 0.287 88 L C -1.257 175.606 176.870 -0.010 0.000 1.249 88 L CA 0.177 55.012 54.840 -0.009 0.000 1.177 88 L CB -1.375 40.678 42.059 -0.009 0.000 1.435 88 L HN 0.313 nan 8.230 nan 0.000 0.440 89 D N 5.379 125.772 120.400 -0.011 0.000 2.344 89 D HA 0.384 5.024 4.640 0.000 0.000 0.239 89 D C -0.190 176.102 176.300 -0.013 0.000 1.064 89 D CA -0.182 53.810 54.000 -0.013 0.000 0.829 89 D CB 1.995 42.787 40.800 -0.013 0.000 1.129 89 D HN 0.284 nan 8.370 nan 0.000 0.506 90 L N 2.982 124.196 121.223 -0.015 0.000 3.186 90 L HA 0.220 4.560 4.340 0.000 0.000 0.317 90 L C -2.177 174.682 176.870 -0.019 0.000 1.296 90 L CA -0.990 53.840 54.840 -0.015 0.000 0.870 90 L CB 0.602 42.652 42.059 -0.014 0.000 1.302 90 L HN 0.156 nan 8.230 nan 0.000 0.590 91 P HA 0.161 nan 4.420 nan 0.000 0.245 91 P C 1.069 178.353 177.300 -0.027 0.000 1.740 91 P CA -0.101 62.982 63.100 -0.028 0.000 1.125 91 P CB 1.343 33.022 31.700 -0.034 0.000 1.747 92 T N 2.071 116.613 114.554 -0.021 0.000 2.680 92 T HA -0.168 4.182 4.350 0.000 0.000 0.268 92 T C 1.295 175.984 174.700 -0.018 0.000 1.033 92 T CA 2.447 64.538 62.100 -0.014 0.000 1.152 92 T CB -0.372 68.491 68.868 -0.007 0.000 0.859 92 T HN 0.510 nan 8.240 nan 0.000 0.452 93 G N -0.340 108.442 108.800 -0.030 0.000 4.247 93 G HA2 0.406 4.366 3.960 0.000 0.000 0.231 93 G HA3 0.406 4.366 3.960 0.000 0.000 0.231 93 G C -0.065 174.779 174.900 -0.094 0.000 1.079 93 G CA 0.043 45.113 45.100 -0.049 0.000 0.850 93 G HN 0.480 nan 8.290 nan 0.000 0.435 94 V N 0.590 120.460 119.914 -0.073 0.000 3.264 94 V HA 0.543 4.663 4.120 0.000 0.000 0.304 94 V C 0.283 176.322 176.094 -0.091 0.000 1.086 94 V CA -0.204 62.045 62.300 -0.084 0.000 1.090 94 V CB 1.762 33.553 31.823 -0.054 0.000 1.112 94 V HN 0.286 nan 8.190 nan 0.000 0.472 95 E N 1.835 121.981 120.200 -0.090 0.000 2.263 95 E HA 0.703 5.053 4.350 0.000 0.000 0.264 95 E C -1.214 175.357 176.600 -0.048 0.000 0.923 95 E CA -0.611 55.743 56.400 -0.076 0.000 0.802 95 E CB 1.607 31.250 29.700 -0.094 0.000 1.228 95 E HN 0.555 nan 8.360 nan 0.000 0.417 96 I N -0.178 120.370 120.570 -0.038 0.000 2.692 96 I HA 0.632 4.802 4.170 0.000 0.000 0.293 96 I C -1.186 174.918 176.117 -0.020 0.000 1.200 96 I CA -0.737 60.548 61.300 -0.026 0.000 1.036 96 I CB 1.719 39.705 38.000 -0.023 0.000 1.258 96 I HN 0.396 nan 8.210 nan 0.000 0.421 97 E N 4.845 125.036 120.200 -0.015 0.000 2.317 97 E HA 0.666 5.016 4.350 0.000 0.000 0.270 97 E C -1.462 175.133 176.600 -0.008 0.000 0.885 97 E CA -0.667 55.727 56.400 -0.011 0.000 0.760 97 E CB 3.316 33.011 29.700 -0.008 0.000 1.227 97 E HN 0.620 nan 8.360 nan 0.000 0.434 98 I N 2.230 122.796 120.570 -0.007 0.000 2.468 98 I HA 0.247 4.417 4.170 0.000 0.000 0.285 98 I C -0.535 175.580 176.117 -0.004 0.000 1.039 98 I CA -0.430 60.866 61.300 -0.005 0.000 1.074 98 I CB 1.024 39.021 38.000 -0.006 0.000 1.228 98 I HN 0.073 nan 8.210 nan 0.000 0.436 99 K N 3.617 124.015 120.400 -0.003 0.000 2.400 99 K HA 0.904 5.224 4.320 0.000 0.000 0.246 99 K C -0.439 176.160 176.600 -0.002 0.000 0.995 99 K CA -0.691 55.594 56.287 -0.002 0.000 0.840 99 K CB 2.396 34.895 32.500 -0.001 0.000 1.293 99 K HN 0.672 nan 8.250 nan 0.000 0.445 100 T N -3.473 111.080 114.554 -0.001 0.000 2.792 100 T HA 0.883 5.233 4.350 0.000 0.000 0.303 100 T C -0.337 174.363 174.700 -0.001 0.000 1.310 100 T CA -0.489 61.610 62.100 -0.001 0.000 1.007 100 T CB 1.182 70.049 68.868 -0.002 0.000 1.335 100 T HN 0.628 nan 8.240 nan 0.000 0.504 101 V N 0.000 119.914 119.914 -0.001 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