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 1www_1_V DATA FIRST_RESID 2 DATA SEQUENCE SSHPIFHRGE FSVcDSVSVW VGDKTTATDI KGKEVMVLGE VNINNSVFKQ DATA SEQUENCE YFFETKcRDX XXXXXGcRGI DSKHWNSYcT TTHTFVKALT MDGKQAAWRF DATA SEQUENCE IRIDTAcVcV LSRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.260 63.200 0.099 0.000 0.593 3 S N 2.299 118.043 115.700 0.072 0.000 2.415 3 S HA 0.391 4.812 4.470 -0.082 0.000 0.313 3 S C -0.925 173.827 174.600 0.253 0.000 1.067 3 S CA -0.364 57.899 58.200 0.105 0.000 1.099 3 S CB -0.147 63.080 63.200 0.045 0.000 0.991 3 S HN 0.628 nan 8.310 nan 0.000 0.491 4 H N 5.986 125.286 119.070 0.383 0.000 2.489 4 H HA 0.375 4.882 4.556 -0.082 0.000 0.343 4 H C -1.963 173.544 175.328 0.298 0.000 1.086 4 H CA -1.938 54.297 56.048 0.311 0.000 1.198 4 H CB 2.143 32.072 29.762 0.279 0.000 1.490 4 H HN 0.375 nan 8.280 nan 0.000 0.504 5 P HA -0.230 nan 4.420 nan 0.000 0.218 5 P C 1.770 179.196 177.300 0.210 0.000 1.150 5 P CA 0.734 63.858 63.100 0.039 0.000 0.841 5 P CB 0.457 32.083 31.700 -0.123 0.000 0.784 6 I N -1.502 119.258 120.570 0.317 0.000 2.361 6 I HA -0.190 3.931 4.170 -0.082 0.000 0.251 6 I C 1.948 178.129 176.117 0.107 0.000 1.133 6 I CA 1.348 62.730 61.300 0.136 0.000 1.413 6 I CB -1.051 36.945 38.000 -0.007 0.000 1.073 6 I HN -0.130 nan 8.210 nan 0.000 0.424 7 F N -0.623 119.519 119.950 0.320 0.000 2.494 7 F HA -0.196 4.282 4.527 -0.082 0.000 0.298 7 F C 2.465 178.506 175.800 0.402 0.000 1.106 7 F CA 1.359 59.560 58.000 0.334 0.000 1.452 7 F CB -0.577 38.542 39.000 0.200 0.000 1.085 7 F HN 0.277 nan 8.300 nan 0.000 0.569 8 H N -0.334 118.992 119.070 0.426 0.000 2.501 8 H HA 0.236 4.743 4.556 -0.081 0.000 0.281 8 H C 1.754 177.266 175.328 0.305 0.000 0.988 8 H CA 0.455 56.703 56.048 0.334 0.000 1.232 8 H CB 0.316 30.195 29.762 0.195 0.000 1.455 8 H HN -0.046 nan 8.280 nan 0.000 0.501 9 R N 0.405 121.037 120.500 0.220 0.000 2.334 9 R HA 0.274 4.565 4.340 -0.082 0.000 0.216 9 R C 0.711 176.934 176.300 -0.129 0.000 0.905 9 R CA 0.329 56.467 56.100 0.063 0.000 1.064 9 R CB 0.957 31.331 30.300 0.124 0.000 1.046 9 R HN 0.142 nan 8.270 nan 0.000 0.508 10 G N 1.149 109.769 108.800 -0.300 0.000 2.588 10 G HA2 0.141 4.052 3.960 -0.082 0.000 0.281 10 G HA3 0.141 4.052 3.960 -0.082 0.000 0.281 10 G C -0.772 173.499 174.900 -1.049 0.000 1.236 10 G CA -0.571 44.174 45.100 -0.591 0.000 0.969 10 G HN 0.078 nan 8.290 nan 0.000 0.504 11 E N -0.303 119.447 120.200 -0.750 0.000 2.115 11 E HA 0.350 4.651 4.350 -0.082 0.000 0.282 11 E C -0.895 175.351 176.600 -0.590 0.000 0.987 11 E CA -0.112 55.935 56.400 -0.589 0.000 0.797 11 E CB 1.008 30.539 29.700 -0.281 0.000 1.086 11 E HN 0.242 nan 8.360 nan 0.000 0.397 12 F N 0.257 120.179 119.950 -0.047 0.000 2.518 12 F HA 0.388 4.865 4.527 -0.082 0.000 0.338 12 F C 0.787 176.563 175.800 -0.039 0.000 1.065 12 F CA -0.947 57.030 58.000 -0.039 0.000 1.012 12 F CB 1.027 40.008 39.000 -0.031 0.000 1.297 12 F HN 0.164 nan 8.300 nan 0.000 0.489 13 S N -0.027 115.781 115.700 0.179 0.000 2.617 13 S HA 0.365 4.786 4.470 -0.082 0.000 0.283 13 S C 0.952 175.586 174.600 0.056 0.000 1.189 13 S CA -0.684 57.559 58.200 0.071 0.000 1.036 13 S CB 1.768 64.993 63.200 0.042 0.000 1.014 13 S HN 0.566 nan 8.310 nan 0.000 0.522 14 V N -1.805 118.116 119.914 0.011 0.000 2.788 14 V HA 0.214 4.285 4.120 -0.082 0.000 0.251 14 V C 0.459 176.542 176.094 -0.019 0.000 1.068 14 V CA 0.436 62.730 62.300 -0.010 0.000 1.090 14 V CB -0.733 31.065 31.823 -0.041 0.000 0.710 14 V HN 0.744 nan 8.190 nan 0.000 0.467 15 c N 1.452 120.040 118.600 -0.020 0.000 2.482 15 c HA 0.589 5.110 4.570 -0.082 0.000 0.317 15 c C -0.651 173.432 174.090 -0.013 0.000 1.197 15 c CA -0.899 55.417 56.329 -0.023 0.000 1.432 15 c CB 1.197 43.682 42.510 -0.042 0.000 2.062 15 c HN 0.478 nan 8.230 nan 0.000 0.471 16 D N 2.224 122.619 120.400 -0.008 0.000 2.264 16 D HA 0.468 5.059 4.640 -0.082 0.000 0.250 16 D C 0.127 176.417 176.300 -0.017 0.000 1.113 16 D CA 0.457 54.454 54.000 -0.005 0.000 0.871 16 D CB 1.744 42.545 40.800 0.001 0.000 1.167 16 D HN 0.731 nan 8.370 nan 0.000 0.447 17 S N 0.324 116.011 115.700 -0.021 0.000 2.810 17 S HA 0.766 5.187 4.470 -0.082 0.000 0.315 17 S C -0.636 173.940 174.600 -0.040 0.000 1.138 17 S CA -0.854 57.324 58.200 -0.037 0.000 0.889 17 S CB 2.166 65.339 63.200 -0.046 0.000 1.236 17 S HN 0.274 nan 8.310 nan 0.000 0.548 18 V N 0.775 120.650 119.914 -0.065 0.000 2.789 18 V HA 0.629 4.700 4.120 -0.082 0.000 0.300 18 V C -1.404 174.604 176.094 -0.144 0.000 1.184 18 V CA -0.268 61.986 62.300 -0.078 0.000 0.930 18 V CB 1.878 33.664 31.823 -0.062 0.000 1.041 18 V HN 1.083 nan 8.190 nan 0.000 0.430 19 S N 5.418 121.008 115.700 -0.184 0.000 2.489 19 S HA 0.890 5.311 4.470 -0.082 0.000 0.291 19 S C -0.338 174.012 174.600 -0.417 0.000 1.151 19 S CA -0.220 57.739 58.200 -0.401 0.000 1.082 19 S CB 1.601 64.567 63.200 -0.390 0.000 1.019 19 S HN 1.580 nan 8.310 nan 0.000 0.492 20 V N -0.431 119.145 119.914 -0.563 0.000 3.181 20 V HA 0.742 4.813 4.120 -0.082 0.000 0.308 20 V C -2.221 173.636 176.094 -0.394 0.000 1.214 20 V CA -1.383 60.717 62.300 -0.334 0.000 1.053 20 V CB 1.423 33.174 31.823 -0.119 0.000 1.069 20 V HN 0.933 nan 8.190 nan 0.000 0.441 21 W N 1.027 122.294 121.300 -0.056 0.000 2.294 21 W HA 0.727 5.337 4.660 -0.084 0.000 0.314 21 W C -0.541 176.082 176.519 0.172 0.000 1.044 21 W CA -0.786 56.598 57.345 0.065 0.000 1.284 21 W CB 1.998 31.491 29.460 0.055 0.000 1.231 21 W HN 0.535 nan 8.180 nan 0.000 0.419 22 V N 3.803 124.010 119.914 0.487 0.000 2.348 22 V HA 0.400 4.471 4.120 -0.082 0.000 0.270 22 V C 0.672 177.037 176.094 0.451 0.000 1.037 22 V CA -0.077 62.459 62.300 0.392 0.000 0.872 22 V CB 0.953 32.944 31.823 0.279 0.000 1.002 22 V HN 0.842 nan 8.190 nan 0.000 0.464 23 G N 2.851 111.820 108.800 0.283 0.000 3.441 23 G HA2 0.107 4.017 3.960 -0.082 0.000 0.263 23 G HA3 0.107 4.017 3.960 -0.082 0.000 0.263 23 G C 0.410 175.263 174.900 -0.079 0.000 1.014 23 G CA 0.160 45.189 45.100 -0.120 0.000 0.833 23 G HN 0.746 nan 8.290 nan 0.000 0.514 24 D N -0.068 120.363 120.400 0.052 0.000 2.501 24 D HA 0.103 4.694 4.640 -0.082 0.000 0.226 24 D C 0.427 176.757 176.300 0.050 0.000 1.198 24 D CA -0.404 53.617 54.000 0.034 0.000 0.830 24 D CB 0.171 40.995 40.800 0.041 0.000 1.014 24 D HN 0.113 nan 8.370 nan 0.000 0.496 25 K N 0.821 121.272 120.400 0.085 0.000 2.368 25 K HA 0.147 4.418 4.320 -0.082 0.000 0.282 25 K C 0.690 177.312 176.600 0.036 0.000 1.035 25 K CA 0.369 56.685 56.287 0.048 0.000 0.973 25 K CB 0.702 33.217 32.500 0.025 0.000 0.957 25 K HN 0.108 nan 8.250 nan 0.000 0.474 26 T N -1.423 113.136 114.554 0.007 0.000 2.969 26 T HA 0.078 4.379 4.350 -0.082 0.000 0.258 26 T C 0.318 175.015 174.700 -0.005 0.000 0.962 26 T CA -0.096 62.010 62.100 0.010 0.000 0.903 26 T CB 0.212 69.086 68.868 0.011 0.000 1.177 26 T HN 0.608 nan 8.240 nan 0.000 0.511 27 T N 0.055 114.595 114.554 -0.024 0.000 2.883 27 T HA 0.897 5.198 4.350 -0.082 0.000 0.296 27 T C -0.845 173.817 174.700 -0.063 0.000 1.117 27 T CA -0.493 61.588 62.100 -0.032 0.000 1.006 27 T CB 2.009 70.864 68.868 -0.022 0.000 1.191 27 T HN 0.829 nan 8.240 nan 0.000 0.508 28 A N 0.972 123.754 122.820 -0.063 0.000 2.544 28 A HA 0.814 5.085 4.320 -0.082 0.000 0.291 28 A C -0.447 177.106 177.584 -0.051 0.000 1.055 28 A CA -0.741 51.245 52.037 -0.085 0.000 0.651 28 A CB 0.688 19.602 19.000 -0.142 0.000 1.296 28 A HN 1.507 nan 8.150 nan 0.000 0.431 29 T N -0.181 114.347 114.554 -0.043 0.000 2.824 29 T HA 0.614 4.915 4.350 -0.082 0.000 0.280 29 T C -0.181 174.547 174.700 0.048 0.000 0.995 29 T CA -0.091 62.006 62.100 -0.006 0.000 1.009 29 T CB 1.135 69.995 68.868 -0.014 0.000 0.955 29 T HN 0.880 nan 8.240 nan 0.000 0.452 30 D N 1.785 122.214 120.400 0.049 0.000 2.425 30 D HA 0.129 4.720 4.640 -0.082 0.000 0.274 30 D C 1.257 177.609 176.300 0.087 0.000 1.242 30 D CA -1.202 52.842 54.000 0.074 0.000 1.060 30 D CB 0.327 41.145 40.800 0.029 0.000 1.112 30 D HN 0.498 nan 8.370 nan 0.000 0.561 31 I N -1.177 119.378 120.570 -0.025 0.000 2.830 31 I HA -0.132 3.989 4.170 -0.082 0.000 0.263 31 I C 1.062 177.090 176.117 -0.148 0.000 1.230 31 I CA 0.665 61.811 61.300 -0.256 0.000 1.480 31 I CB -0.073 37.676 38.000 -0.418 0.000 1.095 31 I HN 0.258 nan 8.210 nan 0.000 0.455 32 K N 0.715 121.077 120.400 -0.064 0.000 2.458 32 K HA 0.276 4.547 4.320 -0.082 0.000 0.194 32 K C 1.136 177.727 176.600 -0.016 0.000 1.024 32 K CA 0.618 56.880 56.287 -0.043 0.000 1.108 32 K CB 0.189 32.673 32.500 -0.027 0.000 0.846 32 K HN 0.371 nan 8.250 nan 0.000 0.518 33 G N 1.874 110.676 108.800 0.004 0.000 2.168 33 G HA2 -0.326 3.585 3.960 -0.082 0.000 0.263 33 G HA3 -0.326 3.585 3.960 -0.082 0.000 0.263 33 G C -0.055 174.849 174.900 0.007 0.000 0.977 33 G CA 0.099 45.209 45.100 0.016 0.000 0.659 33 G HN 0.297 nan 8.290 nan 0.000 0.533 34 K N 0.748 121.151 120.400 0.005 0.000 2.185 34 K HA 0.341 4.612 4.320 -0.082 0.000 0.271 34 K C 0.542 177.143 176.600 0.002 0.000 1.013 34 K CA -0.365 55.923 56.287 0.002 0.000 0.943 34 K CB 0.684 33.185 32.500 0.002 0.000 0.998 34 K HN 0.441 nan 8.250 nan 0.000 0.468 35 E N 2.516 122.714 120.200 -0.002 0.000 2.289 35 E HA 0.175 4.476 4.350 -0.082 0.000 0.278 35 E C -1.325 175.272 176.600 -0.004 0.000 1.032 35 E CA -0.516 55.880 56.400 -0.007 0.000 0.854 35 E CB 1.191 30.886 29.700 -0.008 0.000 1.046 35 E HN 0.203 nan 8.360 nan 0.000 0.409 36 V N 4.904 124.814 119.914 -0.008 0.000 3.040 36 V HA 0.436 4.507 4.120 -0.082 0.000 0.312 36 V C -0.778 175.312 176.094 -0.007 0.000 1.115 36 V CA -0.919 61.379 62.300 -0.003 0.000 0.998 36 V CB 2.209 34.032 31.823 -0.001 0.000 1.042 36 V HN 0.871 nan 8.190 nan 0.000 0.433 37 M N 3.782 123.384 119.600 0.004 0.000 2.188 37 M HA 0.485 4.915 4.480 -0.082 0.000 0.357 37 M C -0.989 175.322 176.300 0.018 0.000 1.204 37 M CA -0.554 54.752 55.300 0.009 0.000 1.095 37 M CB 1.596 34.205 32.600 0.016 0.000 1.604 37 M HN 0.437 nan 8.290 nan 0.000 0.464 38 V N 5.204 125.129 119.914 0.019 0.000 2.370 38 V HA 0.318 4.389 4.120 -0.082 0.000 0.279 38 V C 0.270 176.410 176.094 0.076 0.000 1.029 38 V CA -0.807 61.521 62.300 0.047 0.000 0.870 38 V CB 1.065 32.903 31.823 0.024 0.000 0.984 38 V HN 0.694 nan 8.190 nan 0.000 0.451 39 L N 3.854 125.138 121.223 0.101 0.000 2.453 39 L HA 0.198 4.489 4.340 -0.082 0.000 0.272 39 L C 1.724 178.651 176.870 0.095 0.000 1.182 39 L CA 0.537 55.432 54.840 0.092 0.000 0.858 39 L CB 0.582 42.704 42.059 0.105 0.000 1.120 39 L HN 0.854 nan 8.230 nan 0.000 0.474 40 G N 2.834 111.669 108.800 0.057 0.000 2.484 40 G HA2 -0.053 3.858 3.960 -0.082 0.000 0.218 40 G HA3 -0.053 3.858 3.960 -0.082 0.000 0.218 40 G C 0.441 175.353 174.900 0.019 0.000 1.130 40 G CA 0.343 45.460 45.100 0.028 0.000 0.784 40 G HN 0.668 nan 8.290 nan 0.000 0.543 41 E N -2.106 118.122 120.200 0.047 0.000 2.446 41 E HA 0.601 4.902 4.350 -0.082 0.000 0.276 41 E C -0.821 175.832 176.600 0.089 0.000 0.969 41 E CA -0.741 55.693 56.400 0.058 0.000 0.800 41 E CB 2.872 32.594 29.700 0.037 0.000 1.341 41 E HN 0.240 nan 8.360 nan 0.000 0.460 42 V N -1.288 118.689 119.914 0.104 0.000 3.188 42 V HA 0.757 4.828 4.120 -0.082 0.000 0.305 42 V C -1.756 174.390 176.094 0.087 0.000 1.232 42 V CA -0.908 61.448 62.300 0.093 0.000 1.043 42 V CB 2.195 34.087 31.823 0.116 0.000 1.068 42 V HN 0.859 nan 8.190 nan 0.000 0.439 43 N N 1.348 120.070 118.700 0.038 0.000 2.455 43 N HA 0.424 5.115 4.740 -0.082 0.000 0.285 43 N C -1.598 173.909 175.510 -0.004 0.000 1.080 43 N CA -0.697 52.381 53.050 0.048 0.000 0.932 43 N CB 2.438 40.947 38.487 0.036 0.000 1.610 43 N HN 0.830 nan 8.380 nan 0.000 0.493 44 I N 2.257 122.835 120.570 0.014 0.000 2.297 44 I HA 0.073 4.194 4.170 -0.082 0.000 0.291 44 I C 0.061 176.170 176.117 -0.013 0.000 1.033 44 I CA -0.792 60.486 61.300 -0.037 0.000 1.253 44 I CB 0.354 38.320 38.000 -0.058 0.000 1.396 44 I HN 0.564 nan 8.210 nan 0.000 0.476 45 N N 4.914 123.595 118.700 -0.033 0.000 2.691 45 N HA -0.284 4.407 4.740 -0.082 0.000 0.257 45 N C -0.229 175.278 175.510 -0.005 0.000 0.966 45 N CA 0.883 53.919 53.050 -0.022 0.000 0.810 45 N CB -1.232 37.238 38.487 -0.028 0.000 0.932 45 N HN 0.729 nan 8.380 nan 0.000 0.546 46 N N -2.153 116.550 118.700 0.006 0.000 3.684 46 N HA 0.120 4.810 4.740 -0.082 0.000 0.352 46 N C -0.755 174.766 175.510 0.019 0.000 1.143 46 N CA 0.346 53.404 53.050 0.014 0.000 0.667 46 N CB -0.362 38.140 38.487 0.025 0.000 3.461 46 N HN 0.176 nan 8.380 nan 0.000 0.446 47 S N 0.928 116.642 115.700 0.024 0.000 2.641 47 S HA 0.561 4.982 4.470 -0.082 0.000 0.261 47 S C 0.508 175.134 174.600 0.043 0.000 1.257 47 S CA -0.668 57.539 58.200 0.012 0.000 0.983 47 S CB 0.676 63.863 63.200 -0.022 0.000 0.990 47 S HN 0.445 nan 8.310 nan 0.000 0.572 48 V N -1.765 118.158 119.914 0.016 0.000 2.532 48 V HA 0.666 4.737 4.120 -0.082 0.000 0.295 48 V C -0.985 175.128 176.094 0.032 0.000 1.041 48 V CA -0.930 61.402 62.300 0.054 0.000 0.926 48 V CB 0.320 32.161 31.823 0.031 0.000 0.992 48 V HN 0.704 nan 8.190 nan 0.000 0.457 49 F N 3.634 123.580 119.950 -0.006 0.000 2.388 49 F HA 0.530 5.009 4.527 -0.080 0.000 0.358 49 F C 0.563 176.363 175.800 0.000 0.000 1.122 49 F CA -0.565 57.436 58.000 0.003 0.000 1.056 49 F CB 1.650 40.652 39.000 0.003 0.000 1.155 49 F HN 0.736 nan 8.300 nan 0.000 0.461 50 K N 4.284 124.746 120.400 0.105 0.000 2.416 50 K HA 0.042 4.313 4.320 -0.082 0.000 0.283 50 K C -0.149 176.451 176.600 -0.000 0.000 1.037 50 K CA -0.146 56.147 56.287 0.010 0.000 0.995 50 K CB 0.568 33.024 32.500 -0.073 0.000 0.938 50 K HN 0.646 nan 8.250 nan 0.000 0.475 51 Q N 3.379 123.143 119.800 -0.060 0.000 2.263 51 Q HA 0.058 4.349 4.340 -0.082 0.000 0.270 51 Q C -1.427 174.372 176.000 -0.334 0.000 1.104 51 Q CA 0.249 55.977 55.803 -0.126 0.000 0.909 51 Q CB 0.241 28.987 28.738 0.012 0.000 1.214 51 Q HN 0.594 nan 8.270 nan 0.000 0.400 52 Y N 3.094 123.180 120.300 -0.356 0.000 2.524 52 Y HA 0.518 5.018 4.550 -0.082 0.000 0.344 52 Y C -0.882 174.706 175.900 -0.520 0.000 1.012 52 Y CA -0.701 57.253 58.100 -0.243 0.000 1.068 52 Y CB 1.385 39.777 38.460 -0.113 0.000 1.249 52 Y HN 0.480 nan 8.280 nan 0.000 0.468 53 F N 2.090 122.348 119.950 0.515 0.000 2.556 53 F HA 0.358 4.838 4.527 -0.080 0.000 0.314 53 F C -0.921 175.159 175.800 0.467 0.000 1.106 53 F CA -1.072 57.183 58.000 0.425 0.000 0.911 53 F CB 1.294 40.428 39.000 0.224 0.000 1.190 53 F HN 0.269 nan 8.300 nan 0.000 0.448 54 F N 3.498 123.658 119.950 0.350 0.000 2.413 54 F HA 0.393 4.870 4.527 -0.084 0.000 0.359 54 F C -0.139 175.643 175.800 -0.029 0.000 1.122 54 F CA -0.173 57.774 58.000 -0.088 0.000 1.160 54 F CB 0.246 39.047 39.000 -0.331 0.000 1.146 54 F HN 0.464 nan 8.300 nan 0.000 0.514 55 E N 3.439 123.314 120.200 -0.542 0.000 2.238 55 E HA 0.436 4.737 4.350 -0.082 0.000 0.267 55 E C -1.032 175.278 176.600 -0.484 0.000 0.887 55 E CA -1.041 55.155 56.400 -0.340 0.000 0.769 55 E CB 2.164 31.783 29.700 -0.135 0.000 1.187 55 E HN 0.380 nan 8.360 nan 0.000 0.416 56 T N 2.516 116.907 114.554 -0.272 0.000 2.881 56 T HA 0.377 4.677 4.350 -0.082 0.000 0.291 56 T C -0.696 173.915 174.700 -0.148 0.000 0.990 56 T CA -0.902 61.070 62.100 -0.214 0.000 0.976 56 T CB 0.955 69.747 68.868 -0.126 0.000 0.970 56 T HN 0.474 nan 8.240 nan 0.000 0.438 57 K N 0.257 120.580 120.400 -0.130 0.000 2.372 57 K HA 0.814 5.085 4.320 -0.082 0.000 0.251 57 K C -0.874 175.676 176.600 -0.083 0.000 1.055 57 K CA -0.887 55.334 56.287 -0.109 0.000 0.879 57 K CB 0.539 32.986 32.500 -0.089 0.000 1.384 57 K HN 0.426 nan 8.250 nan 0.000 0.465 58 c N 1.564 120.124 118.600 -0.067 0.000 2.632 58 c HA 0.224 4.744 4.570 -0.082 0.000 0.415 58 c C 0.518 174.588 174.090 -0.034 0.000 1.332 58 c CA -0.289 56.014 56.329 -0.044 0.000 1.874 58 c CB -0.768 41.725 42.510 -0.027 0.000 2.596 58 c HN 0.816 nan 8.230 nan 0.000 0.590 59 R N 3.578 124.062 120.500 -0.028 0.000 2.389 59 R HA 0.100 4.391 4.340 -0.082 0.000 0.295 59 R C 0.665 176.958 176.300 -0.011 0.000 1.075 59 R CA -0.281 55.806 56.100 -0.021 0.000 1.005 59 R CB 0.283 30.573 30.300 -0.017 0.000 0.987 59 R HN 0.828 nan 8.270 nan 0.000 0.452 68 c N -0.205 118.403 118.600 0.014 0.000 2.422 68 c HA 0.793 5.314 4.570 -0.082 0.000 0.364 68 c C 0.943 175.024 174.090 -0.015 0.000 1.251 68 c CA -0.525 55.795 56.329 -0.014 0.000 2.441 68 c CB 0.860 43.340 42.510 -0.050 0.000 2.393 68 c HN 0.815 nan 8.230 nan 0.000 0.606 69 R N 0.326 120.813 120.500 -0.021 0.000 2.490 69 R HA 0.438 4.729 4.340 -0.082 0.000 0.280 69 R C 1.195 177.483 176.300 -0.020 0.000 1.077 69 R CA 1.331 57.418 56.100 -0.022 0.000 1.065 69 R CB 0.097 30.382 30.300 -0.025 0.000 1.003 69 R HN 1.196 nan 8.270 nan 0.000 0.470 70 G N 3.730 112.520 108.800 -0.017 0.000 2.179 70 G HA2 -0.247 3.664 3.960 -0.082 0.000 0.257 70 G HA3 -0.247 3.664 3.960 -0.082 0.000 0.257 70 G C -0.080 174.808 174.900 -0.020 0.000 1.010 70 G CA 0.044 45.136 45.100 -0.013 0.000 0.736 70 G HN 0.381 nan 8.290 nan 0.000 0.513 71 I N 0.934 121.495 120.570 -0.015 0.000 2.428 71 I HA 0.261 4.382 4.170 -0.082 0.000 0.289 71 I C 0.413 176.550 176.117 0.033 0.000 1.019 71 I CA -1.795 59.498 61.300 -0.012 0.000 1.351 71 I CB 1.386 39.386 38.000 -0.002 0.000 1.412 71 I HN 0.161 nan 8.210 nan 0.000 0.513 72 D N 4.166 124.600 120.400 0.058 0.000 2.455 72 D HA 0.038 4.629 4.640 -0.082 0.000 0.234 72 D C 0.825 177.223 176.300 0.165 0.000 1.224 72 D CA 0.296 54.342 54.000 0.077 0.000 0.999 72 D CB 0.444 41.263 40.800 0.031 0.000 1.072 72 D HN 0.356 nan 8.370 nan 0.000 0.514 73 S N 2.945 118.719 115.700 0.124 0.000 2.584 73 S HA -0.142 4.279 4.470 -0.082 0.000 0.240 73 S C 1.594 176.285 174.600 0.151 0.000 0.975 73 S CA 0.472 58.756 58.200 0.140 0.000 0.949 73 S CB -0.021 63.234 63.200 0.092 0.000 0.761 73 S HN 0.591 nan 8.310 nan 0.000 0.536 74 K N 0.623 121.133 120.400 0.184 0.000 2.243 74 K HA 0.033 4.303 4.320 -0.082 0.000 0.201 74 K C 1.232 178.046 176.600 0.357 0.000 1.051 74 K CA 0.980 57.428 56.287 0.268 0.000 0.970 74 K CB 0.031 32.735 32.500 0.339 0.000 0.755 74 K HN 0.555 nan 8.250 nan 0.000 0.465 75 H N -2.685 116.358 119.070 -0.045 0.000 3.241 75 H HA 0.120 4.627 4.556 -0.082 0.000 0.260 75 H C -0.676 174.349 175.328 -0.506 0.000 1.084 75 H CA -0.632 55.233 56.048 -0.306 0.000 1.203 75 H CB 0.599 30.113 29.762 -0.412 0.000 1.524 75 H HN 0.029 nan 8.280 nan 0.000 0.521 76 W N 1.617 122.996 121.300 0.132 0.000 2.915 76 W HA 0.358 4.969 4.660 -0.082 0.000 0.337 76 W C -0.361 176.193 176.519 0.058 0.000 1.102 76 W CA -0.778 56.612 57.345 0.075 0.000 1.224 76 W CB 1.057 30.544 29.460 0.045 0.000 1.416 76 W HN -0.124 nan 8.180 nan 0.000 0.503 77 N N 1.140 120.054 118.700 0.356 0.000 2.482 77 N HA 0.654 5.345 4.740 -0.082 0.000 0.279 77 N C -0.596 175.058 175.510 0.241 0.000 1.182 77 N CA -0.058 53.134 53.050 0.236 0.000 0.969 77 N CB 1.884 40.487 38.487 0.194 0.000 1.201 77 N HN 0.481 nan 8.380 nan 0.000 0.523 78 S N -0.472 115.344 115.700 0.193 0.000 2.595 78 S HA 0.644 5.065 4.470 -0.082 0.000 0.270 78 S C -1.662 173.064 174.600 0.210 0.000 1.145 78 S CA -0.941 57.341 58.200 0.137 0.000 0.825 78 S CB 1.323 64.545 63.200 0.036 0.000 1.107 78 S HN 0.614 nan 8.310 nan 0.000 0.461 79 Y N -2.143 118.162 120.300 0.008 0.000 2.624 79 Y HA 0.802 5.302 4.550 -0.083 0.000 0.334 79 Y C -1.174 174.717 175.900 -0.015 0.000 1.155 79 Y CA -1.426 56.674 58.100 -0.000 0.000 1.046 79 Y CB 0.295 38.758 38.460 0.006 0.000 1.316 79 Y HN 0.896 nan 8.280 nan 0.000 0.457 80 c N 1.705 120.367 118.600 0.103 0.000 2.370 80 c HA 0.884 5.405 4.570 -0.082 0.000 0.354 80 c C 0.119 174.265 174.090 0.094 0.000 1.218 80 c CA -0.056 56.273 56.329 0.001 0.000 2.154 80 c CB 1.130 43.646 42.510 0.010 0.000 2.391 80 c HN 0.869 nan 8.230 nan 0.000 0.540 81 T N 0.964 115.517 114.554 -0.001 0.000 2.889 81 T HA 0.400 4.701 4.350 -0.082 0.000 0.315 81 T C -0.775 173.897 174.700 -0.047 0.000 1.291 81 T CA -0.220 61.908 62.100 0.048 0.000 1.028 81 T CB 1.416 70.375 68.868 0.151 0.000 1.235 81 T HN 0.656 nan 8.240 nan 0.000 0.491 82 T N 3.582 118.093 114.554 -0.072 0.000 2.794 82 T HA 0.524 4.825 4.350 -0.082 0.000 0.296 82 T C 0.545 175.046 174.700 -0.331 0.000 0.949 82 T CA -0.339 61.648 62.100 -0.189 0.000 1.101 82 T CB 0.554 69.299 68.868 -0.205 0.000 0.905 82 T HN 0.795 nan 8.240 nan 0.000 0.516 83 T N 1.360 115.705 114.554 -0.348 0.000 2.948 83 T HA 0.664 4.965 4.350 -0.082 0.000 0.285 83 T C -0.411 173.948 174.700 -0.568 0.000 1.019 83 T CA -0.838 61.045 62.100 -0.362 0.000 1.013 83 T CB 1.013 69.790 68.868 -0.150 0.000 1.117 83 T HN 0.622 nan 8.240 nan 0.000 0.533 84 H N -0.967 118.033 119.070 -0.117 0.000 2.858 84 H HA 0.848 5.358 4.556 -0.077 0.000 0.318 84 H C -0.021 175.178 175.328 -0.214 0.000 1.419 84 H CA -0.713 55.226 56.048 -0.182 0.000 1.373 84 H CB 1.708 31.313 29.762 -0.262 0.000 1.915 84 H HN 0.860 nan 8.280 nan 0.000 0.704 85 T N -0.317 114.151 114.554 -0.144 0.000 2.821 85 T HA 0.477 4.778 4.350 -0.082 0.000 0.306 85 T C -1.869 172.614 174.700 -0.362 0.000 1.313 85 T CA -0.680 61.314 62.100 -0.177 0.000 1.012 85 T CB 0.524 69.380 68.868 -0.020 0.000 1.298 85 T HN 0.268 nan 8.240 nan 0.000 0.502 86 F N 2.070 122.060 119.950 0.068 0.000 2.411 86 F HA 0.716 5.246 4.527 0.005 0.000 0.352 86 F C 0.046 176.024 175.800 0.295 0.000 1.123 86 F CA -0.557 57.511 58.000 0.114 0.000 1.044 86 F CB 1.796 40.776 39.000 -0.032 0.000 1.135 86 F HN 0.227 nan 8.300 nan 0.000 0.461 87 V N 3.618 123.812 119.914 0.468 0.000 2.735 87 V HA 0.374 4.445 4.120 -0.082 0.000 0.310 87 V C -0.212 175.893 176.094 0.018 0.000 1.061 87 V CA -1.256 61.250 62.300 0.343 0.000 0.913 87 V CB 2.253 34.221 31.823 0.241 0.000 1.005 87 V HN 0.524 nan 8.190 nan 0.000 0.428 88 K N 2.434 122.548 120.400 -0.476 0.000 2.319 88 K HA 0.686 4.957 4.320 -0.082 0.000 0.265 88 K C -0.305 175.791 176.600 -0.840 0.000 1.000 88 K CA 0.616 56.228 56.287 -1.124 0.000 0.943 88 K CB 1.016 32.667 32.500 -1.414 0.000 0.950 88 K HN 1.013 nan 8.250 nan 0.000 0.485 89 A N 2.561 124.732 122.820 -1.081 0.000 2.599 89 A HA 0.410 4.681 4.320 -0.082 0.000 0.294 89 A C -2.027 175.371 177.584 -0.309 0.000 1.055 89 A CA -0.841 50.875 52.037 -0.535 0.000 0.683 89 A CB 0.763 19.754 19.000 -0.016 0.000 1.278 89 A HN 0.525 nan 8.150 nan 0.000 0.412 90 L N 2.489 123.839 121.223 0.212 0.000 2.325 90 L HA 0.595 4.886 4.340 -0.082 0.000 0.284 90 L C 0.621 177.597 176.870 0.176 0.000 1.089 90 L CA 1.067 56.130 54.840 0.372 0.000 0.836 90 L CB 0.178 42.484 42.059 0.413 0.000 1.184 90 L HN 0.952 nan 8.230 nan 0.000 0.444 91 T N 1.937 116.565 114.554 0.123 0.000 2.907 91 T HA 0.613 4.914 4.350 -0.082 0.000 0.290 91 T C -0.312 174.428 174.700 0.066 0.000 1.066 91 T CA -0.890 61.252 62.100 0.069 0.000 1.012 91 T CB 1.446 70.329 68.868 0.025 0.000 1.184 91 T HN 0.471 nan 8.240 nan 0.000 0.522 92 M N 2.968 122.595 119.600 0.046 0.000 2.060 92 M HA 0.290 4.720 4.480 -0.082 0.000 0.342 92 M C 0.456 176.773 176.300 0.029 0.000 1.031 92 M CA -0.648 54.675 55.300 0.039 0.000 0.981 92 M CB 0.308 32.928 32.600 0.033 0.000 1.376 92 M HN 0.822 nan 8.290 nan 0.000 0.397 93 D N 2.213 122.631 120.400 0.031 0.000 2.417 93 D HA -0.024 4.567 4.640 -0.082 0.000 0.225 93 D C 1.139 177.450 176.300 0.018 0.000 0.983 93 D CA 1.132 55.146 54.000 0.024 0.000 0.949 93 D CB -0.113 40.703 40.800 0.027 0.000 0.879 93 D HN 0.911 nan 8.370 nan 0.000 0.520 94 G N -0.798 108.012 108.800 0.017 0.000 2.131 94 G HA2 -0.294 3.617 3.960 -0.082 0.000 0.223 94 G HA3 -0.294 3.617 3.960 -0.082 0.000 0.223 94 G C 0.775 175.684 174.900 0.014 0.000 0.990 94 G CA 0.370 45.478 45.100 0.013 0.000 0.671 94 G HN 0.469 nan 8.290 nan 0.000 0.521 95 K N -2.400 118.010 120.400 0.017 0.000 3.179 95 K HA 0.126 4.397 4.320 -0.082 0.000 0.217 95 K C 0.063 176.675 176.600 0.020 0.000 2.086 95 K CA 0.301 56.598 56.287 0.017 0.000 1.488 95 K CB 0.397 32.907 32.500 0.016 0.000 2.388 95 K HN 0.202 nan 8.250 nan 0.000 0.586 96 Q N -0.108 119.708 119.800 0.025 0.000 2.501 96 Q HA 0.591 4.882 4.340 -0.082 0.000 0.288 96 Q C -1.876 174.148 176.000 0.040 0.000 1.051 96 Q CA -0.498 55.322 55.803 0.029 0.000 0.788 96 Q CB 2.205 30.959 28.738 0.027 0.000 1.469 96 Q HN 0.298 nan 8.270 nan 0.000 0.416 97 A N 0.872 123.718 122.820 0.044 0.000 2.454 97 A HA 0.694 4.965 4.320 -0.082 0.000 0.260 97 A C -0.628 177.003 177.584 0.080 0.000 1.106 97 A CA 0.710 52.784 52.037 0.062 0.000 0.780 97 A CB -0.411 18.624 19.000 0.057 0.000 1.044 97 A HN 0.711 nan 8.150 nan 0.000 0.498 98 A N 2.613 125.499 122.820 0.109 0.000 2.594 98 A HA 0.568 4.839 4.320 -0.082 0.000 0.295 98 A C -0.885 176.839 177.584 0.233 0.000 1.071 98 A CA -0.410 51.715 52.037 0.147 0.000 0.685 98 A CB 0.744 19.806 19.000 0.102 0.000 1.285 98 A HN 1.091 nan 8.150 nan 0.000 0.405 99 W N 3.789 125.077 121.300 -0.020 0.000 2.481 99 W HA 0.407 5.023 4.660 -0.073 0.000 0.320 99 W C -0.513 175.966 176.519 -0.067 0.000 1.209 99 W CA -0.046 57.269 57.345 -0.051 0.000 1.400 99 W CB 0.384 29.806 29.460 -0.064 0.000 1.361 99 W HN 0.595 nan 8.180 nan 0.000 0.456 100 R N 4.359 124.711 120.500 -0.247 0.000 2.771 100 R HA 0.344 4.635 4.340 -0.082 0.000 0.274 100 R C -1.317 174.771 176.300 -0.354 0.000 0.987 100 R CA -1.183 54.788 56.100 -0.215 0.000 0.908 100 R CB 1.680 31.951 30.300 -0.048 0.000 1.213 100 R HN 0.244 nan 8.270 nan 0.000 0.468 101 F N 3.056 122.920 119.950 -0.143 0.000 2.471 101 F HA 0.282 4.750 4.527 -0.098 0.000 0.365 101 F C 0.985 176.814 175.800 0.047 0.000 1.095 101 F CA -0.255 57.705 58.000 -0.066 0.000 1.174 101 F CB 0.392 39.360 39.000 -0.053 0.000 1.105 101 F HN 0.305 nan 8.300 nan 0.000 0.535 102 I N 1.337 122.031 120.570 0.207 0.000 2.750 102 I HA 0.582 4.703 4.170 -0.082 0.000 0.308 102 I C -0.270 175.930 176.117 0.138 0.000 1.016 102 I CA -1.222 60.164 61.300 0.144 0.000 1.098 102 I CB 1.755 39.712 38.000 -0.073 0.000 1.279 102 I HN 0.403 nan 8.210 nan 0.000 0.454 103 R N 5.916 126.421 120.500 0.009 0.000 2.234 103 R HA 0.596 4.887 4.340 -0.082 0.000 0.324 103 R C -0.890 175.280 176.300 -0.216 0.000 1.054 103 R CA -0.383 55.539 56.100 -0.297 0.000 0.912 103 R CB 0.652 30.735 30.300 -0.362 0.000 1.030 103 R HN 0.853 nan 8.270 nan 0.000 0.455 104 I N 0.207 120.681 120.570 -0.160 0.000 2.828 104 I HA 0.422 4.543 4.170 -0.082 0.000 0.302 104 I C -0.892 175.261 176.117 0.059 0.000 1.101 104 I CA -1.321 59.949 61.300 -0.050 0.000 1.031 104 I CB 2.152 40.114 38.000 -0.063 0.000 1.231 104 I HN 0.365 nan 8.210 nan 0.000 0.427 105 D N 2.647 123.086 120.400 0.064 0.000 2.443 105 D HA 0.138 4.729 4.640 -0.082 0.000 0.239 105 D C 0.509 176.766 176.300 -0.072 0.000 1.136 105 D CA 0.377 54.350 54.000 -0.045 0.000 0.879 105 D CB 1.685 42.437 40.800 -0.080 0.000 1.195 105 D HN 0.779 nan 8.370 nan 0.000 0.443 106 T N -1.158 113.327 114.554 -0.115 0.000 3.092 106 T HA 0.466 4.767 4.350 -0.082 0.000 0.273 106 T C -0.360 174.304 174.700 -0.059 0.000 0.898 106 T CA 0.460 62.528 62.100 -0.054 0.000 0.868 106 T CB 0.313 69.170 68.868 -0.019 0.000 1.228 106 T HN 0.611 nan 8.240 nan 0.000 0.555 107 A N -0.270 122.485 122.820 -0.109 0.000 2.511 107 A HA 0.646 4.917 4.320 -0.082 0.000 0.293 107 A C -1.650 175.865 177.584 -0.115 0.000 1.098 107 A CA -0.503 51.480 52.037 -0.090 0.000 0.643 107 A CB 0.764 19.723 19.000 -0.069 0.000 1.302 107 A HN 0.341 nan 8.150 nan 0.000 0.446 108 c N 1.497 120.043 118.600 -0.089 0.000 2.432 108 c HA 0.765 5.286 4.570 -0.082 0.000 0.334 108 c C -0.405 173.636 174.090 -0.081 0.000 1.155 108 c CA 0.182 56.459 56.329 -0.087 0.000 1.335 108 c CB -0.406 42.064 42.510 -0.067 0.000 1.964 108 c HN 1.801 nan 8.230 nan 0.000 0.444 109 V N 3.580 123.435 119.914 -0.098 0.000 3.103 109 V HA 0.777 4.848 4.120 -0.082 0.000 0.318 109 V C 0.047 176.053 176.094 -0.147 0.000 1.114 109 V CA -0.637 61.596 62.300 -0.111 0.000 1.020 109 V CB 1.185 32.938 31.823 -0.115 0.000 1.085 109 V HN 0.977 nan 8.190 nan 0.000 0.446 110 c N 2.420 120.921 118.600 -0.164 0.000 2.330 110 c HA 0.789 5.310 4.570 -0.082 0.000 0.344 110 c C -0.018 173.893 174.090 -0.300 0.000 1.273 110 c CA -0.067 56.133 56.329 -0.215 0.000 1.879 110 c CB -0.148 42.261 42.510 -0.168 0.000 2.376 110 c HN 0.851 nan 8.230 nan 0.000 0.534 111 V N 7.663 127.291 119.914 -0.476 0.000 2.384 111 V HA 0.432 4.503 4.120 -0.082 0.000 0.287 111 V C -0.185 175.708 176.094 -0.335 0.000 1.020 111 V CA -0.575 61.407 62.300 -0.530 0.000 0.850 111 V CB 1.084 32.267 31.823 -1.068 0.000 0.987 111 V HN 0.675 nan 8.190 nan 0.000 0.436 112 L N 4.001 125.098 121.223 -0.210 0.000 2.343 112 L HA 0.765 5.056 4.340 -0.082 0.000 0.275 112 L C 0.287 177.256 176.870 0.165 0.000 1.056 112 L CA 0.552 55.331 54.840 -0.102 0.000 0.804 112 L CB 1.758 43.537 42.059 -0.467 0.000 1.203 112 L HN 0.878 nan 8.230 nan 0.000 0.440 113 S N 3.557 119.503 115.700 0.410 0.000 2.603 113 S HA 0.575 4.996 4.470 -0.082 0.000 0.274 113 S C -0.499 174.344 174.600 0.405 0.000 1.168 113 S CA -0.924 57.505 58.200 0.381 0.000 0.963 113 S CB 0.955 64.307 63.200 0.253 0.000 1.078 113 S HN 0.586 nan 8.310 nan 0.000 0.477 114 R N 2.444 123.060 120.500 0.195 0.000 2.734 114 R HA 0.336 4.627 4.340 -0.082 0.000 0.266 114 R C 0.344 176.586 176.300 -0.097 0.000 1.044 114 R CA 0.224 56.209 56.100 -0.192 0.000 1.128 114 R CB 0.471 30.583 30.300 -0.314 0.000 1.010 114 R HN 0.607 nan 8.270 nan 0.000 0.461 115 K N 0.000 120.291 120.400 -0.182 0.000 2.780 115 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 115 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 115 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543