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 1l5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTCYN SAIQGSVLTS TCERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.829 176.870 -0.068 0.000 1.165 1 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 1 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 2 G N 2.762 111.533 108.800 -0.048 0.000 3.035 2 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 2 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 2 G C 0.161 175.094 174.900 0.056 0.000 1.524 2 G CA 0.017 45.109 45.100 -0.014 0.000 1.038 2 G HN 0.831 nan 8.290 nan 0.000 0.561 3 K N 0.388 120.838 120.400 0.084 0.000 3.278 3 K HA -0.214 4.106 4.320 0.000 0.000 0.270 3 K C 1.097 177.718 176.600 0.035 0.000 0.955 3 K CA 1.339 57.655 56.287 0.047 0.000 0.723 3 K CB -1.639 30.860 32.500 -0.001 0.000 1.382 3 K HN 1.304 nan 8.250 nan 0.000 0.461 4 F N -1.182 118.755 119.950 -0.022 0.000 2.216 4 F HA -0.149 4.378 4.527 0.000 0.000 0.300 4 F C 1.891 177.657 175.800 -0.056 0.000 1.085 4 F CA 1.134 59.114 58.000 -0.034 0.000 1.326 4 F CB -1.036 37.950 39.000 -0.024 0.000 1.027 4 F HN 0.150 nan 8.300 nan 0.000 0.497 5 S N -0.226 114.732 115.700 -1.238 0.000 2.595 5 S HA -0.137 4.333 4.470 0.000 0.000 0.235 5 S C 1.337 175.662 174.600 -0.457 0.000 0.974 5 S CA 0.632 58.215 58.200 -1.029 0.000 0.942 5 S CB -1.012 61.614 63.200 -0.957 0.000 0.766 5 S HN 0.736 nan 8.310 nan 0.000 0.536 6 Q N 0.927 120.555 119.800 -0.286 0.000 2.365 6 Q HA 0.111 4.451 4.340 0.000 0.000 0.203 6 Q C 0.583 176.505 176.000 -0.131 0.000 0.929 6 Q CA 0.913 56.624 55.803 -0.154 0.000 0.948 6 Q CB 0.094 28.780 28.738 -0.088 0.000 1.043 6 Q HN 0.889 nan 8.270 nan 0.000 0.505 7 T N -4.753 109.672 114.554 -0.216 0.000 3.515 7 T HA 0.223 4.573 4.350 0.000 0.000 0.306 7 T C 0.064 174.510 174.700 -0.422 0.000 0.881 7 T CA -0.484 61.515 62.100 -0.169 0.000 0.930 7 T CB -0.402 68.444 68.868 -0.036 0.000 1.206 7 T HN 0.055 nan 8.240 nan 0.000 0.662 8 C N 1.534 120.463 119.300 -0.619 0.000 2.614 8 C HA 0.929 5.389 4.460 0.000 0.000 0.320 8 C C -1.144 173.275 174.990 -0.952 0.000 1.200 8 C CA -0.993 57.633 59.018 -0.653 0.000 1.700 8 C CB 0.616 28.319 27.740 -0.061 0.000 2.275 8 C HN 0.557 nan 8.230 nan 0.000 0.492 9 Y N -0.614 119.712 120.300 0.043 0.000 2.644 9 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 9 Y C 0.538 176.451 175.900 0.021 0.000 1.119 9 Y CA -1.036 57.064 58.100 0.000 0.000 1.060 9 Y CB 0.536 38.964 38.460 -0.053 0.000 1.294 9 Y HN 0.678 nan 8.280 nan 0.000 0.472 10 N N -0.921 117.883 118.700 0.174 0.000 2.714 10 N HA -0.187 4.553 4.740 0.000 0.000 0.250 10 N C -0.773 174.796 175.510 0.098 0.000 1.117 10 N CA 0.771 53.888 53.050 0.110 0.000 0.719 10 N CB -1.221 37.327 38.487 0.102 0.000 1.081 10 N HN 0.531 nan 8.380 nan 0.000 0.557 11 S N -0.102 115.665 115.700 0.111 0.000 2.563 11 S HA 0.508 4.978 4.470 0.000 0.000 0.284 11 S C 0.658 175.316 174.600 0.096 0.000 1.331 11 S CA 0.368 58.649 58.200 0.135 0.000 1.047 11 S CB 1.072 64.396 63.200 0.207 0.000 0.859 11 S HN 0.530 nan 8.310 nan 0.000 0.514 12 A N 2.930 125.800 122.820 0.082 0.000 2.547 12 A HA 0.681 5.001 4.320 0.000 0.000 0.297 12 A C -1.192 176.417 177.584 0.042 0.000 1.056 12 A CA -0.590 51.480 52.037 0.056 0.000 0.688 12 A CB 1.048 20.073 19.000 0.042 0.000 1.282 12 A HN 0.640 nan 8.150 nan 0.000 0.400 13 I N 1.857 122.447 120.570 0.033 0.000 2.362 13 I HA 0.396 4.566 4.170 0.000 0.000 0.289 13 I C -0.217 175.908 176.117 0.013 0.000 0.994 13 I CA 0.024 61.336 61.300 0.020 0.000 1.158 13 I CB 1.492 39.504 38.000 0.020 0.000 1.315 13 I HN 0.856 nan 8.210 nan 0.000 0.451 14 Q N 5.138 124.943 119.800 0.008 0.000 2.303 14 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 14 Q C 0.416 176.416 176.000 -0.000 0.000 1.011 14 Q CA -0.022 55.785 55.803 0.005 0.000 0.740 14 Q CB 1.733 30.476 28.738 0.008 0.000 1.250 14 Q HN 0.942 nan 8.270 nan 0.000 0.458 15 G N 2.447 111.245 108.800 -0.004 0.000 2.557 15 G HA2 -0.408 3.552 3.960 0.000 0.000 0.292 15 G HA3 -0.408 3.552 3.960 0.000 0.000 0.292 15 G C 0.595 175.487 174.900 -0.013 0.000 1.162 15 G CA 0.656 45.751 45.100 -0.009 0.000 0.964 15 G HN 0.993 nan 8.290 nan 0.000 0.541 16 S N -0.535 115.158 115.700 -0.013 0.000 2.503 16 S HA 0.478 4.948 4.470 0.000 0.000 0.215 16 S C 0.932 175.526 174.600 -0.010 0.000 1.003 16 S CA 0.890 59.081 58.200 -0.016 0.000 0.910 16 S CB 0.486 63.676 63.200 -0.017 0.000 0.790 16 S HN 1.227 nan 8.310 nan 0.000 0.514 17 V N 3.407 123.319 119.914 -0.004 0.000 2.521 17 V HA 0.317 4.437 4.120 0.000 0.000 0.286 17 V C -0.022 176.070 176.094 -0.004 0.000 1.034 17 V CA -0.435 61.865 62.300 -0.001 0.000 1.045 17 V CB 0.542 32.368 31.823 0.005 0.000 0.974 17 V HN 0.545 nan 8.190 nan 0.000 0.480 18 L N 5.763 126.976 121.223 -0.015 0.000 2.309 18 L HA 0.711 5.051 4.340 0.000 0.000 0.282 18 L C 0.084 176.941 176.870 -0.022 0.000 1.036 18 L CA 0.647 55.473 54.840 -0.023 0.000 0.806 18 L CB 1.881 43.902 42.059 -0.064 0.000 1.220 18 L HN 0.686 nan 8.230 nan 0.000 0.429 19 T N 3.406 117.962 114.554 0.004 0.000 2.841 19 T HA 0.659 5.009 4.350 0.000 0.000 0.283 19 T C -0.890 173.840 174.700 0.049 0.000 1.000 19 T CA -0.561 61.551 62.100 0.019 0.000 0.977 19 T CB 1.505 70.391 68.868 0.030 0.000 0.979 19 T HN 0.673 nan 8.240 nan 0.000 0.446 20 S N 0.970 116.704 115.700 0.057 0.000 2.570 20 S HA 0.676 5.146 4.470 0.000 0.000 0.270 20 S C -1.225 173.435 174.600 0.100 0.000 1.149 20 S CA -0.563 57.702 58.200 0.107 0.000 0.837 20 S CB 1.831 65.147 63.200 0.193 0.000 1.124 20 S HN 0.603 nan 8.310 nan 0.000 0.465 21 T N 2.505 117.130 114.554 0.119 0.000 2.772 21 T HA 0.581 4.931 4.350 0.000 0.000 0.288 21 T C -0.679 174.124 174.700 0.172 0.000 0.994 21 T CA -0.238 61.951 62.100 0.148 0.000 0.951 21 T CB -0.096 68.864 68.868 0.153 0.000 0.933 21 T HN 0.678 nan 8.240 nan 0.000 0.447 22 C N 2.173 121.590 119.300 0.195 0.000 2.595 22 C HA 0.475 4.935 4.460 0.000 0.000 0.338 22 C C 0.606 175.791 174.990 0.325 0.000 1.219 22 C CA -1.150 57.977 59.018 0.181 0.000 1.811 22 C CB 1.239 29.046 27.740 0.112 0.000 2.313 22 C HN 0.752 nan 8.230 nan 0.000 0.499 23 E N 1.448 121.795 120.200 0.245 0.000 2.159 23 E HA 0.115 4.465 4.350 0.000 0.000 0.272 23 E C 0.161 176.768 176.600 0.012 0.000 1.138 23 E CA 0.194 56.696 56.400 0.170 0.000 0.915 23 E CB 0.496 30.289 29.700 0.155 0.000 1.028 23 E HN 0.364 nan 8.360 nan 0.000 0.423 24 R N 1.148 121.591 120.500 -0.096 0.000 2.863 24 R HA -0.007 4.333 4.340 0.000 0.000 0.273 24 R C 1.173 177.430 176.300 -0.071 0.000 1.057 24 R CA 0.600 56.655 56.100 -0.075 0.000 1.191 24 R CB 0.466 30.707 30.300 -0.098 0.000 1.104 24 R HN 0.372 nan 8.270 nan 0.000 0.519 25 T N 0.611 115.139 114.554 -0.044 0.000 2.942 25 T HA -0.027 4.323 4.350 0.000 0.000 0.265 25 T C 1.064 175.740 174.700 -0.040 0.000 1.062 25 T CA 0.768 62.849 62.100 -0.031 0.000 1.139 25 T CB -0.171 68.686 68.868 -0.018 0.000 0.883 25 T HN 0.439 nan 8.240 nan 0.000 0.468 26 N N 1.385 120.054 118.700 -0.053 0.000 2.141 26 N HA 0.084 4.824 4.740 0.000 0.000 0.187 26 N C 1.979 177.442 175.510 -0.079 0.000 1.066 26 N CA 1.495 54.513 53.050 -0.054 0.000 0.931 26 N CB -0.724 37.734 38.487 -0.048 0.000 1.086 26 N HN 0.468 nan 8.380 nan 0.000 0.471 27 G N -1.136 107.593 108.800 -0.119 0.000 2.663 27 G HA2 0.273 4.233 3.960 0.000 0.000 0.200 27 G HA3 0.273 4.233 3.960 0.000 0.000 0.200 27 G C 0.578 175.270 174.900 -0.346 0.000 1.114 27 G CA 0.414 45.421 45.100 -0.156 0.000 0.861 27 G HN 0.548 nan 8.290 nan 0.000 0.702 28 G N -0.607 107.959 108.800 -0.390 0.000 2.653 28 G HA2 0.485 4.445 3.960 0.000 0.000 0.265 28 G HA3 0.485 4.445 3.960 0.000 0.000 0.265 28 G C -1.088 173.296 174.900 -0.861 0.000 1.237 28 G CA -0.367 44.422 45.100 -0.518 0.000 0.946 28 G HN 0.149 nan 8.290 nan 0.000 0.522 29 Y N -1.262 119.077 120.300 0.065 0.000 2.545 29 Y HA 0.492 5.042 4.550 0.000 0.000 0.348 29 Y C 0.156 176.096 175.900 0.067 0.000 1.002 29 Y CA -0.926 57.225 58.100 0.086 0.000 1.039 29 Y CB 2.686 41.209 38.460 0.106 0.000 1.271 29 Y HN 0.672 nan 8.280 nan 0.000 0.467 30 N N -0.449 118.389 118.700 0.230 0.000 2.264 30 N HA 0.478 5.218 4.740 0.000 0.000 0.288 30 N C -1.905 173.687 175.510 0.137 0.000 1.094 30 N CA -0.472 52.663 53.050 0.142 0.000 0.817 30 N CB 1.889 40.426 38.487 0.083 0.000 1.604 30 N HN 0.525 nan 8.380 nan 0.000 0.473 31 T N 1.498 116.114 114.554 0.103 0.000 2.749 31 T HA 0.525 4.875 4.350 0.000 0.000 0.287 31 T C -0.532 174.205 174.700 0.061 0.000 0.970 31 T CA -0.329 61.823 62.100 0.087 0.000 0.980 31 T CB 0.985 69.898 68.868 0.076 0.000 0.924 31 T HN 0.384 nan 8.240 nan 0.000 0.456 32 S N 1.620 117.352 115.700 0.053 0.000 2.751 32 S HA 0.915 5.385 4.470 0.000 0.000 0.310 32 S C -0.673 173.937 174.600 0.017 0.000 1.128 32 S CA -0.689 57.530 58.200 0.031 0.000 0.931 32 S CB 1.312 64.524 63.200 0.020 0.000 1.177 32 S HN 0.911 nan 8.310 nan 0.000 0.530 33 S N 0.511 116.213 115.700 0.004 0.000 2.570 33 S HA 0.738 5.208 4.470 0.000 0.000 0.270 33 S C -1.372 173.220 174.600 -0.014 0.000 1.149 33 S CA -0.750 57.446 58.200 -0.008 0.000 0.837 33 S CB 1.223 64.426 63.200 0.004 0.000 1.124 33 S HN 0.773 nan 8.310 nan 0.000 0.465 34 I N 1.181 121.736 120.570 -0.025 0.000 2.607 34 I HA 0.418 4.588 4.170 0.000 0.000 0.290 34 I C -1.749 174.366 176.117 -0.003 0.000 1.129 34 I CA -0.423 60.867 61.300 -0.016 0.000 1.042 34 I CB 1.929 39.907 38.000 -0.036 0.000 1.242 34 I HN 0.822 nan 8.210 nan 0.000 0.421 35 D N 7.584 127.995 120.400 0.019 0.000 2.352 35 D HA 0.212 4.852 4.640 0.000 0.000 0.245 35 D C 0.961 177.282 176.300 0.036 0.000 1.224 35 D CA -0.022 53.995 54.000 0.028 0.000 0.879 35 D CB 0.992 41.821 40.800 0.049 0.000 1.057 35 D HN 0.525 nan 8.370 nan 0.000 0.491 36 L N 3.356 124.591 121.223 0.019 0.000 2.552 36 L HA -0.048 4.292 4.340 0.000 0.000 0.227 36 L C 1.805 178.684 176.870 0.015 0.000 1.146 36 L CA 0.098 54.950 54.840 0.020 0.000 0.858 36 L CB -0.394 41.657 42.059 -0.013 0.000 0.969 36 L HN 0.328 nan 8.230 nan 0.000 0.451 37 N N 0.909 119.617 118.700 0.013 0.000 2.289 37 N HA -0.184 4.556 4.740 0.000 0.000 0.184 37 N C 1.683 177.209 175.510 0.027 0.000 1.016 37 N CA 1.514 54.563 53.050 -0.002 0.000 0.872 37 N CB 0.116 38.590 38.487 -0.021 0.000 0.973 37 N HN 0.295 nan 8.380 nan 0.000 0.433 38 S N -1.886 113.861 115.700 0.077 0.000 2.568 38 S HA 0.228 4.699 4.470 0.000 0.000 0.232 38 S C 1.010 175.673 174.600 0.105 0.000 0.975 38 S CA -0.338 57.931 58.200 0.116 0.000 0.949 38 S CB 0.366 63.691 63.200 0.208 0.000 0.829 38 S HN 0.043 nan 8.310 nan 0.000 0.479 39 V N 0.614 120.588 119.914 0.100 0.000 3.455 39 V HA 0.521 4.641 4.120 0.000 0.000 0.250 39 V C 0.562 176.756 176.094 0.167 0.000 1.230 39 V CA 0.189 62.587 62.300 0.162 0.000 1.105 39 V CB 0.324 32.271 31.823 0.206 0.000 0.850 39 V HN 0.664 nan 8.190 nan 0.000 0.461 40 I N 0.879 121.469 120.570 0.034 0.000 2.892 40 I HA 0.593 4.763 4.170 0.000 0.000 0.306 40 I C -1.219 174.864 176.117 -0.056 0.000 1.078 40 I CA -0.529 60.724 61.300 -0.078 0.000 1.032 40 I CB 2.360 40.195 38.000 -0.276 0.000 1.229 40 I HN 0.430 nan 8.210 nan 0.000 0.435 41 E N 4.610 124.766 120.200 -0.073 0.000 2.433 41 E HA 0.287 4.637 4.350 0.000 0.000 0.278 41 E C -1.920 174.641 176.600 -0.066 0.000 0.976 41 E CA -1.011 55.359 56.400 -0.050 0.000 0.793 41 E CB 1.795 31.485 29.700 -0.017 0.000 1.311 41 E HN 0.637 nan 8.360 nan 0.000 0.460 42 N N 1.346 120.016 118.700 -0.049 0.000 2.408 42 N HA 0.336 5.076 4.740 0.000 0.000 0.280 42 N C -1.444 174.047 175.510 -0.031 0.000 1.002 42 N CA -0.529 52.492 53.050 -0.048 0.000 0.907 42 N CB 1.678 40.138 38.487 -0.045 0.000 1.161 42 N HN 0.279 nan 8.380 nan 0.000 0.488 43 V N 3.024 122.921 119.914 -0.028 0.000 2.407 43 V HA 0.122 4.242 4.120 0.000 0.000 0.291 43 V C -0.113 175.970 176.094 -0.018 0.000 1.018 43 V CA -0.564 61.726 62.300 -0.017 0.000 0.842 43 V CB 0.934 32.752 31.823 -0.010 0.000 0.996 43 V HN 0.968 nan 8.190 nan 0.000 0.426 44 D N 4.769 125.160 120.400 -0.015 0.000 2.859 44 D HA -0.162 4.478 4.640 0.000 0.000 0.215 44 D C 1.334 177.623 176.300 -0.018 0.000 1.253 44 D CA 1.969 55.961 54.000 -0.014 0.000 0.673 44 D CB -0.863 39.931 40.800 -0.010 0.000 0.941 44 D HN 1.391 nan 8.370 nan 0.000 0.394 45 G N 0.161 108.948 108.800 -0.022 0.000 2.304 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 45 G C 0.482 175.363 174.900 -0.032 0.000 1.014 45 G CA 0.427 45.512 45.100 -0.025 0.000 0.619 45 G HN 0.845 nan 8.290 nan 0.000 0.525 46 S N 0.755 116.434 115.700 -0.034 0.000 2.509 46 S HA 0.718 5.188 4.470 0.000 0.000 0.297 46 S C -0.293 174.269 174.600 -0.063 0.000 1.118 46 S CA -0.668 57.506 58.200 -0.043 0.000 1.074 46 S CB 1.879 65.060 63.200 -0.032 0.000 1.038 46 S HN 0.336 nan 8.310 nan 0.000 0.498 47 L N 3.965 125.131 121.223 -0.094 0.000 2.290 47 L HA 0.482 4.822 4.340 0.000 0.000 0.284 47 L C 0.050 176.805 176.870 -0.192 0.000 1.078 47 L CA 0.317 55.069 54.840 -0.146 0.000 0.815 47 L CB 0.329 42.279 42.059 -0.181 0.000 1.162 47 L HN 0.490 nan 8.230 nan 0.000 0.435 48 K N 3.120 123.412 120.400 -0.181 0.000 2.371 48 K HA 0.288 4.608 4.320 0.000 0.000 0.251 48 K C -1.097 175.417 176.600 -0.144 0.000 0.934 48 K CA -0.564 55.637 56.287 -0.143 0.000 0.798 48 K CB 1.540 34.024 32.500 -0.027 0.000 1.204 48 K HN 0.380 nan 8.250 nan 0.000 0.427 49 W N 2.586 123.892 121.300 0.010 0.000 2.210 49 W HA 0.082 4.742 4.660 0.000 0.000 0.330 49 W C 0.815 177.340 176.519 0.010 0.000 1.334 49 W CA -0.157 57.194 57.345 0.010 0.000 1.227 49 W CB 0.419 29.886 29.460 0.012 0.000 1.178 49 W HN 0.219 nan 8.180 nan 0.000 0.560 50 Q N 4.234 124.196 119.800 0.270 0.000 2.288 50 Q HA 0.289 4.629 4.340 0.000 0.000 0.254 50 Q C -1.844 174.242 176.000 0.143 0.000 0.932 50 Q CA -1.848 54.053 55.803 0.163 0.000 0.902 50 Q CB 0.231 29.037 28.738 0.114 0.000 1.203 50 Q HN 0.163 nan 8.270 nan 0.000 0.415 51 P HA 0.257 nan 4.420 nan 0.000 0.279 51 P C -1.011 176.327 177.300 0.064 0.000 1.252 51 P CA -0.527 62.617 63.100 0.072 0.000 0.811 51 P CB 1.391 33.125 31.700 0.057 0.000 1.035 52 S N 0.598 116.332 115.700 0.057 0.000 2.543 52 S HA 0.363 4.833 4.470 0.000 0.000 0.274 52 S C -0.480 174.162 174.600 0.070 0.000 1.149 52 S CA -0.698 57.541 58.200 0.065 0.000 0.866 52 S CB 0.448 63.693 63.200 0.074 0.000 1.111 52 S HN 0.552 nan 8.310 nan 0.000 0.457 53 N N 2.913 121.663 118.700 0.083 0.000 2.204 53 N HA 0.110 4.850 4.740 0.000 0.000 0.219 53 N C 0.850 176.439 175.510 0.132 0.000 1.151 53 N CA -0.363 52.734 53.050 0.080 0.000 0.867 53 N CB -0.396 38.125 38.487 0.058 0.000 1.043 53 N HN 0.441 nan 8.380 nan 0.000 0.516 54 F N 3.129 123.081 119.950 0.004 0.000 1.997 54 F HA -0.102 4.425 4.527 0.000 0.000 0.296 54 F C 1.670 177.480 175.800 0.017 0.000 1.160 54 F CA 1.689 59.694 58.000 0.007 0.000 1.176 54 F CB -0.687 38.310 39.000 -0.004 0.000 0.964 54 F HN 0.005 nan 8.300 nan 0.000 0.484 55 I N -0.207 120.170 120.570 -0.321 0.000 2.567 55 I HA -0.148 4.022 4.170 0.000 0.000 0.257 55 I C 1.913 177.914 176.117 -0.193 0.000 1.184 55 I CA 1.609 62.620 61.300 -0.481 0.000 1.451 55 I CB -1.196 36.600 38.000 -0.340 0.000 1.089 55 I HN 0.289 nan 8.210 nan 0.000 0.441 56 E N 1.031 121.184 120.200 -0.077 0.000 2.152 56 E HA -0.092 4.258 4.350 0.000 0.000 0.192 56 E C 1.362 177.963 176.600 0.002 0.000 0.983 56 E CA 1.638 58.021 56.400 -0.029 0.000 0.818 56 E CB -0.069 29.628 29.700 -0.006 0.000 0.758 56 E HN 0.736 nan 8.360 nan 0.000 0.467 57 T N -2.376 112.190 114.554 0.021 0.000 3.132 57 T HA 0.302 4.652 4.350 0.000 0.000 0.274 57 T C 0.179 174.957 174.700 0.129 0.000 1.011 57 T CA -0.469 61.660 62.100 0.048 0.000 0.899 57 T CB -0.175 68.701 68.868 0.015 0.000 1.089 57 T HN -0.045 nan 8.240 nan 0.000 0.543 58 c N 2.088 120.739 118.600 0.085 0.000 2.889 58 c HA 0.929 5.499 4.570 0.000 0.000 0.307 58 c C -0.202 173.894 174.090 0.010 0.000 1.251 58 c CA -1.281 55.128 56.329 0.134 0.000 1.593 58 c CB 2.143 44.731 42.510 0.129 0.000 2.104 58 c HN 0.800 nan 8.230 nan 0.000 0.476 59 R N 0.528 121.040 120.500 0.020 0.000 2.781 59 R HA 0.562 4.902 4.340 0.000 0.000 0.269 59 R C -1.264 174.989 176.300 -0.079 0.000 1.025 59 R CA -0.554 55.489 56.100 -0.096 0.000 0.914 59 R CB 0.586 30.771 30.300 -0.191 0.000 1.236 59 R HN 0.674 nan 8.270 nan 0.000 0.465 60 N N 0.348 118.996 118.700 -0.087 0.000 2.648 60 N HA -0.145 4.595 4.740 0.000 0.000 0.265 60 N C -1.051 174.453 175.510 -0.011 0.000 1.100 60 N CA 1.538 54.554 53.050 -0.056 0.000 0.715 60 N CB -1.313 37.131 38.487 -0.071 0.000 0.881 60 N HN 0.846 nan 8.380 nan 0.000 0.548 61 T N -1.463 113.093 114.554 0.003 0.000 2.889 61 T HA 0.567 4.917 4.350 0.000 0.000 0.291 61 T C 0.217 174.939 174.700 0.038 0.000 0.995 61 T CA -0.533 61.600 62.100 0.056 0.000 1.092 61 T CB 2.271 71.201 68.868 0.104 0.000 0.954 61 T HN 0.282 nan 8.240 nan 0.000 0.506 62 Q N 0.950 120.777 119.800 0.046 0.000 2.345 62 Q HA 0.464 4.805 4.340 0.000 0.000 0.275 62 Q C -1.487 174.531 176.000 0.030 0.000 1.063 62 Q CA -1.155 54.665 55.803 0.029 0.000 0.819 62 Q CB 2.648 31.397 28.738 0.019 0.000 1.356 62 Q HN 0.696 nan 8.270 nan 0.000 0.418 63 L N 1.877 123.113 121.223 0.022 0.000 2.319 63 L HA 0.651 4.991 4.340 0.000 0.000 0.280 63 L C -1.095 175.783 176.870 0.013 0.000 1.099 63 L CA 0.353 55.203 54.840 0.017 0.000 0.828 63 L CB 0.634 42.701 42.059 0.013 0.000 1.150 63 L HN 0.700 nan 8.230 nan 0.000 0.442 64 A N 4.137 126.965 122.820 0.012 0.000 2.350 64 A HA 0.811 5.131 4.320 0.000 0.000 0.324 64 A C 0.612 178.201 177.584 0.007 0.000 1.118 64 A CA 0.038 52.081 52.037 0.009 0.000 0.783 64 A CB 0.595 19.601 19.000 0.011 0.000 1.236 64 A HN 1.707 nan 8.150 nan 0.000 0.457 65 G N 1.322 110.125 108.800 0.006 0.000 2.578 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.284 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.284 65 G C 1.107 176.009 174.900 0.004 0.000 1.283 65 G CA 0.718 45.821 45.100 0.004 0.000 0.944 65 G HN 1.710 nan 8.290 nan 0.000 0.558 66 S N -0.323 115.379 115.700 0.003 0.000 2.436 66 S HA 0.195 4.665 4.470 0.000 0.000 0.228 66 S C 1.969 176.571 174.600 0.003 0.000 1.014 66 S CA 2.007 60.209 58.200 0.003 0.000 0.950 66 S CB 0.018 63.219 63.200 0.002 0.000 0.784 66 S HN 2.070 nan 8.310 nan 0.000 0.504 67 S N -0.393 115.308 115.700 0.003 0.000 2.760 67 S HA 0.191 4.661 4.470 0.000 0.000 0.263 67 S C -0.823 173.776 174.600 -0.000 0.000 1.007 67 S CA -0.602 57.599 58.200 0.002 0.000 1.358 67 S CB -0.174 63.026 63.200 0.001 0.000 1.228 67 S HN 0.248 nan 8.310 nan 0.000 0.684 68 E N 2.534 122.735 120.200 0.001 0.000 2.070 68 E HA 0.344 4.694 4.350 0.000 0.000 0.282 68 E C -0.557 176.045 176.600 0.004 0.000 1.104 68 E CA -0.148 56.252 56.400 0.001 0.000 0.876 68 E CB 0.771 30.473 29.700 0.004 0.000 1.055 68 E HN 0.432 nan 8.360 nan 0.000 0.401 69 L N 2.818 124.040 121.223 -0.002 0.000 2.410 69 L HA 0.382 4.722 4.340 0.000 0.000 0.273 69 L C -0.203 176.681 176.870 0.024 0.000 1.144 69 L CA -0.178 54.668 54.840 0.009 0.000 0.863 69 L CB 0.387 42.435 42.059 -0.018 0.000 1.140 69 L HN 0.635 nan 8.230 nan 0.000 0.463 70 A N 4.335 127.181 122.820 0.043 0.000 2.354 70 A HA 0.969 5.289 4.320 0.000 0.000 0.321 70 A C -0.712 176.920 177.584 0.080 0.000 1.125 70 A CA 0.110 52.176 52.037 0.049 0.000 0.799 70 A CB 1.855 20.876 19.000 0.035 0.000 1.293 70 A HN 0.935 nan 8.150 nan 0.000 0.452 71 A N 0.616 123.492 122.820 0.094 0.000 2.467 71 A HA 0.760 5.080 4.320 0.000 0.000 0.301 71 A C -1.381 176.271 177.584 0.113 0.000 1.126 71 A CA -0.534 51.574 52.037 0.119 0.000 0.632 71 A CB 0.675 19.813 19.000 0.230 0.000 1.331 71 A HN 0.737 nan 8.150 nan 0.000 0.482 72 E N -0.824 119.449 120.200 0.123 0.000 2.248 72 E HA 0.609 4.959 4.350 0.000 0.000 0.267 72 E C -1.471 175.311 176.600 0.303 0.000 0.877 72 E CA -0.294 56.212 56.400 0.177 0.000 0.759 72 E CB 2.099 31.876 29.700 0.128 0.000 1.182 72 E HN 0.714 nan 8.360 nan 0.000 0.418 73 c N 2.065 120.844 118.600 0.298 0.000 2.707 73 c HA 0.467 5.037 4.570 0.000 0.000 0.313 73 c C -0.418 173.686 174.090 0.023 0.000 1.209 73 c CA -0.912 55.552 56.329 0.224 0.000 1.635 73 c CB 1.301 43.901 42.510 0.150 0.000 2.206 73 c HN 0.749 nan 8.230 nan 0.000 0.485 74 K N 1.617 121.881 120.400 -0.226 0.000 2.276 74 K HA 0.419 4.739 4.320 0.000 0.000 0.283 74 K C 0.502 176.977 176.600 -0.207 0.000 1.044 74 K CA 0.106 56.111 56.287 -0.469 0.000 0.944 74 K CB 0.721 32.819 32.500 -0.670 0.000 1.012 74 K HN 0.906 nan 8.250 nan 0.000 0.472 75 T N 1.213 115.665 114.554 -0.169 0.000 2.849 75 T HA 0.189 4.539 4.350 0.000 0.000 0.284 75 T C 1.262 175.909 174.700 -0.088 0.000 1.004 75 T CA -0.659 61.388 62.100 -0.089 0.000 1.021 75 T CB 1.085 69.916 68.868 -0.061 0.000 1.013 75 T HN 0.626 nan 8.240 nan 0.000 0.527 76 R N 0.961 121.428 120.500 -0.055 0.000 2.174 76 R HA -0.143 4.197 4.340 0.000 0.000 0.253 76 R C 2.147 178.414 176.300 -0.055 0.000 1.165 76 R CA 1.580 57.651 56.100 -0.048 0.000 0.984 76 R CB -1.259 29.023 30.300 -0.030 0.000 0.873 76 R HN 0.852 nan 8.270 nan 0.000 0.456 77 A N 0.751 123.537 122.820 -0.056 0.000 2.302 77 A HA 0.014 4.334 4.320 0.000 0.000 0.219 77 A C 0.145 177.687 177.584 -0.070 0.000 1.243 77 A CA -0.050 51.957 52.037 -0.051 0.000 0.856 77 A CB 0.265 19.243 19.000 -0.037 0.000 0.893 77 A HN 0.228 nan 8.150 nan 0.000 0.491 78 Q N -0.985 118.748 119.800 -0.112 0.000 2.506 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.268 78 Q C -0.724 175.147 176.000 -0.215 0.000 1.002 78 Q CA 1.124 56.827 55.803 -0.168 0.000 1.052 78 Q CB -2.351 26.322 28.738 -0.108 0.000 1.383 78 Q HN 0.895 nan 8.270 nan 0.000 0.537 79 Q N -0.147 119.535 119.800 -0.196 0.000 2.333 79 Q HA 0.514 4.854 4.340 0.000 0.000 0.268 79 Q C -0.347 175.542 176.000 -0.184 0.000 1.007 79 Q CA -0.537 55.175 55.803 -0.152 0.000 0.810 79 Q CB 0.858 29.568 28.738 -0.046 0.000 1.264 79 Q HN 0.075 nan 8.270 nan 0.000 0.452 80 F N 2.317 122.271 119.950 0.006 0.000 2.543 80 F HA 0.117 4.644 4.527 0.000 0.000 0.375 80 F C 0.877 176.683 175.800 0.010 0.000 1.075 80 F CA -0.120 57.885 58.000 0.009 0.000 1.225 80 F CB 0.300 39.303 39.000 0.005 0.000 1.099 80 F HN 0.275 nan 8.300 nan 0.000 0.561 81 V N -0.893 119.132 119.914 0.185 0.000 3.149 81 V HA 0.660 4.780 4.120 0.000 0.000 0.310 81 V C -0.304 175.854 176.094 0.106 0.000 1.353 81 V CA -0.867 61.501 62.300 0.112 0.000 1.040 81 V CB 1.405 33.265 31.823 0.062 0.000 1.136 81 V HN 0.527 nan 8.190 nan 0.000 0.477 82 S N -0.934 114.809 115.700 0.071 0.000 2.722 82 S HA 0.876 5.346 4.470 0.000 0.000 0.292 82 S C -0.474 174.162 174.600 0.060 0.000 1.135 82 S CA -0.166 58.072 58.200 0.064 0.000 1.003 82 S CB 1.463 64.691 63.200 0.046 0.000 1.067 82 S HN 1.076 nan 8.310 nan 0.000 0.546 83 T N 1.843 116.431 114.554 0.057 0.000 3.841 83 T HA 0.266 4.616 4.350 0.000 0.000 0.428 83 T C -1.854 172.871 174.700 0.042 0.000 1.447 83 T CA -0.674 61.455 62.100 0.048 0.000 1.135 83 T CB 0.581 69.486 68.868 0.061 0.000 1.389 83 T HN 0.557 nan 8.240 nan 0.000 0.461 84 K N 2.640 123.055 120.400 0.024 0.000 2.400 84 K HA 0.944 5.264 4.320 0.000 0.000 0.246 84 K C -0.811 175.789 176.600 -0.001 0.000 0.995 84 K CA -1.167 55.128 56.287 0.014 0.000 0.840 84 K CB 2.393 34.900 32.500 0.013 0.000 1.293 84 K HN 0.651 nan 8.250 nan 0.000 0.445 85 I N -1.914 118.650 120.570 -0.011 0.000 2.753 85 I HA 0.337 4.507 4.170 0.000 0.000 0.291 85 I C -1.570 174.538 176.117 -0.015 0.000 1.425 85 I CA -0.936 60.352 61.300 -0.019 0.000 1.039 85 I CB 1.992 39.961 38.000 -0.052 0.000 1.349 85 I HN 0.355 nan 8.210 nan 0.000 0.430 86 N N 5.456 124.154 118.700 -0.004 0.000 2.402 86 N HA 0.357 5.097 4.740 0.000 0.000 0.252 86 N C 0.673 176.185 175.510 0.003 0.000 1.118 86 N CA -0.219 52.831 53.050 -0.001 0.000 0.945 86 N CB 1.133 39.621 38.487 0.002 0.000 1.147 86 N HN 0.829 nan 8.380 nan 0.000 0.495 87 L N 1.609 122.828 121.223 -0.006 0.000 2.191 87 L HA -0.124 4.216 4.340 0.000 0.000 0.212 87 L C 0.960 177.840 176.870 0.017 0.000 1.103 87 L CA 0.867 55.705 54.840 -0.005 0.000 0.769 87 L CB -0.070 41.980 42.059 -0.016 0.000 0.908 87 L HN 0.411 nan 8.230 nan 0.000 0.438 88 D N -0.186 120.217 120.400 0.006 0.000 2.378 88 D HA -0.112 4.528 4.640 0.000 0.000 0.227 88 D C 1.525 177.812 176.300 -0.022 0.000 1.012 88 D CA 0.499 54.499 54.000 0.000 0.000 0.905 88 D CB 0.002 40.798 40.800 -0.008 0.000 0.895 88 D HN 0.286 nan 8.370 nan 0.000 0.532 89 D N -0.566 119.824 120.400 -0.018 0.000 2.144 89 D HA -0.107 4.533 4.640 0.000 0.000 0.200 89 D C 1.259 177.403 176.300 -0.260 0.000 0.978 89 D CA 1.108 55.052 54.000 -0.093 0.000 0.833 89 D CB 0.143 40.958 40.800 0.024 0.000 0.961 89 D HN 0.455 nan 8.370 nan 0.000 0.470 90 H N -1.697 117.421 119.070 0.079 0.000 3.726 90 H HA 0.163 4.719 4.556 0.000 0.000 0.262 90 H C 0.005 175.437 175.328 0.174 0.000 1.181 90 H CA -0.326 55.814 56.048 0.154 0.000 1.143 90 H CB 1.641 31.609 29.762 0.344 0.000 1.627 90 H HN -0.019 nan 8.280 nan 0.000 0.750 91 I N 2.003 122.674 120.570 0.169 0.000 2.353 91 I HA 0.482 4.652 4.170 0.000 0.000 0.293 91 I C 0.596 176.760 176.117 0.078 0.000 0.992 91 I CA -0.373 61.000 61.300 0.121 0.000 1.268 91 I CB 1.170 39.201 38.000 0.051 0.000 1.387 91 I HN 0.060 nan 8.210 nan 0.000 0.478 92 A N 6.465 129.331 122.820 0.076 0.000 2.469 92 A HA 0.547 4.867 4.320 0.000 0.000 0.299 92 A C -0.443 177.165 177.584 0.039 0.000 1.098 92 A CA -0.820 51.245 52.037 0.048 0.000 0.737 92 A CB 1.625 20.654 19.000 0.049 0.000 1.312 92 A HN 0.785 nan 8.150 nan 0.000 0.414 93 N N 1.610 120.325 118.700 0.026 0.000 2.469 93 N HA 0.362 5.102 4.740 0.000 0.000 0.253 93 N C -1.329 174.193 175.510 0.020 0.000 0.970 93 N CA -0.500 52.564 53.050 0.023 0.000 0.940 93 N CB 0.566 39.063 38.487 0.017 0.000 1.128 93 N HN 0.379 nan 8.380 nan 0.000 0.503 94 I N 3.037 123.620 120.570 0.022 0.000 2.307 94 I HA 0.145 4.315 4.170 0.000 0.000 0.287 94 I C 0.376 176.502 176.117 0.016 0.000 1.054 94 I CA -0.219 61.092 61.300 0.018 0.000 1.218 94 I CB -0.227 37.785 38.000 0.020 0.000 1.398 94 I HN 0.738 nan 8.210 nan 0.000 0.475 95 D N 5.594 126.001 120.400 0.013 0.000 2.686 95 D HA -0.179 4.461 4.640 0.000 0.000 0.235 95 D C 1.236 177.544 176.300 0.013 0.000 1.160 95 D CA 1.544 55.551 54.000 0.012 0.000 0.645 95 D CB -0.674 40.133 40.800 0.011 0.000 1.039 95 D HN 1.133 nan 8.370 nan 0.000 0.423 96 G N -0.839 107.969 108.800 0.013 0.000 2.143 96 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 96 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 96 G C 0.358 175.268 174.900 0.016 0.000 0.991 96 G CA 0.336 45.445 45.100 0.014 0.000 0.689 96 G HN 0.714 nan 8.290 nan 0.000 0.522 97 T N 0.597 115.163 114.554 0.019 0.000 3.011 97 T HA 0.509 4.859 4.350 0.000 0.000 0.303 97 T C 0.296 175.012 174.700 0.027 0.000 0.997 97 T CA -0.625 61.489 62.100 0.022 0.000 1.007 97 T CB 1.465 70.346 68.868 0.022 0.000 1.017 97 T HN 0.380 nan 8.240 nan 0.000 0.443 98 L N 3.868 125.108 121.223 0.028 0.000 2.499 98 L HA 0.351 4.691 4.340 0.000 0.000 0.273 98 L C 0.485 177.386 176.870 0.051 0.000 1.195 98 L CA 0.428 55.290 54.840 0.036 0.000 0.882 98 L CB 0.261 42.337 42.059 0.029 0.000 1.133 98 L HN 0.420 nan 8.230 nan 0.000 0.483 99 K N 2.586 123.027 120.400 0.068 0.000 2.469 99 K HA 0.313 4.633 4.320 0.000 0.000 0.254 99 K C -1.353 175.346 176.600 0.165 0.000 0.939 99 K CA -0.928 55.419 56.287 0.100 0.000 0.812 99 K CB 2.348 34.892 32.500 0.073 0.000 1.301 99 K HN 0.190 nan 8.250 nan 0.000 0.433 100 Y N 4.025 124.344 120.300 0.031 0.000 2.486 100 Y HA 0.113 4.663 4.550 0.000 0.000 0.348 100 Y C -0.247 175.689 175.900 0.059 0.000 1.000 100 Y CA -0.487 57.641 58.100 0.045 0.000 1.253 100 Y CB -0.063 38.406 38.460 0.015 0.000 1.140 100 Y HN 0.646 nan 8.280 nan 0.000 0.526 101 E N 0.000 120.285 120.200 0.142 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 101 E CB 0.000 29.717 29.700 0.028 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440