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 1t0p_1_B DATA FIRST_RESID 1 DATA SEQUENCE QEFLLRVEPQ NPVLSAGGSL FVNcSTDcPS SEKIALETSL SKELVASGMG DATA SEQUENCE WAAFNLSNVT GNSRILcSVY cNGSQITGSS NITVYG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.010 176.000 0.017 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 E N 0.769 120.812 120.200 -0.261 0.000 2.114 2 E HA 0.501 4.851 4.350 0.000 0.000 0.266 2 E C -1.064 175.259 176.600 -0.461 0.000 0.896 2 E CA -0.116 56.154 56.400 -0.218 0.000 0.750 2 E CB 0.841 30.441 29.700 -0.167 0.000 1.121 2 E HN 0.177 nan 8.360 nan 0.000 0.413 3 F N 0.958 120.913 119.950 0.009 0.000 2.631 3 F HA 0.507 5.034 4.527 -0.000 0.000 0.328 3 F C 0.198 176.003 175.800 0.009 0.000 1.067 3 F CA -0.999 57.008 58.000 0.012 0.000 0.969 3 F CB 1.325 40.337 39.000 0.019 0.000 1.332 3 F HN 0.117 nan 8.300 nan 0.000 0.490 4 L N 1.960 123.317 121.223 0.224 0.000 2.334 4 L HA 0.544 4.884 4.340 0.000 0.000 0.272 4 L C -1.234 175.704 176.870 0.114 0.000 1.020 4 L CA -1.135 53.779 54.840 0.123 0.000 0.812 4 L CB 1.842 43.950 42.059 0.082 0.000 1.264 4 L HN 0.346 nan 8.230 nan 0.000 0.439 5 L N 3.288 124.557 121.223 0.077 0.000 2.295 5 L HA 0.401 4.741 4.340 0.000 0.000 0.281 5 L C -0.044 176.863 176.870 0.062 0.000 1.018 5 L CA -0.069 54.813 54.840 0.069 0.000 0.841 5 L CB 0.891 42.981 42.059 0.052 0.000 1.218 5 L HN 0.497 nan 8.230 nan 0.000 0.424 6 R N 3.760 124.301 120.500 0.067 0.000 2.390 6 R HA 0.590 4.930 4.340 0.000 0.000 0.291 6 R C -1.410 174.928 176.300 0.064 0.000 1.070 6 R CA -0.420 55.714 56.100 0.056 0.000 1.014 6 R CB 0.928 31.257 30.300 0.048 0.000 1.007 6 R HN 0.510 nan 8.270 nan 0.000 0.466 7 V N 4.182 124.128 119.914 0.053 0.000 2.376 7 V HA 0.244 4.364 4.120 0.000 0.000 0.287 7 V C -0.706 175.419 176.094 0.052 0.000 1.015 7 V CA -0.654 61.683 62.300 0.061 0.000 0.834 7 V CB 1.258 33.110 31.823 0.048 0.000 1.001 7 V HN 0.760 nan 8.190 nan 0.000 0.428 8 E N 7.921 128.156 120.200 0.059 0.000 2.187 8 E HA 0.577 4.927 4.350 0.000 0.000 0.268 8 E C -2.707 173.933 176.600 0.067 0.000 0.896 8 E CA -2.167 54.261 56.400 0.046 0.000 0.766 8 E CB 2.510 32.221 29.700 0.019 0.000 1.142 8 E HN 0.398 nan 8.360 nan 0.000 0.408 9 P HA 0.113 nan 4.420 nan 0.000 0.278 9 P C -0.969 176.355 177.300 0.040 0.000 1.238 9 P CA -0.522 62.605 63.100 0.045 0.000 0.794 9 P CB 1.002 32.730 31.700 0.047 0.000 0.955 10 Q N 2.269 122.088 119.800 0.031 0.000 2.294 10 Q HA 0.160 4.500 4.340 0.000 0.000 0.257 10 Q C -0.128 175.888 176.000 0.026 0.000 0.955 10 Q CA 0.209 56.028 55.803 0.027 0.000 0.936 10 Q CB -0.584 28.168 28.738 0.023 0.000 1.188 10 Q HN 0.364 nan 8.270 nan 0.000 0.420 11 N N 3.825 122.540 118.700 0.025 0.000 2.686 11 N HA -0.181 4.559 4.740 0.000 0.000 0.261 11 N C -2.455 173.073 175.510 0.031 0.000 1.001 11 N CA 0.140 53.205 53.050 0.025 0.000 0.764 11 N CB -0.647 37.852 38.487 0.020 0.000 0.898 11 N HN 0.527 nan 8.380 nan 0.000 0.544 12 P HA 0.158 nan 4.420 nan 0.000 0.275 12 P C -0.442 176.890 177.300 0.053 0.000 1.228 12 P CA -0.095 63.030 63.100 0.042 0.000 0.786 12 P CB 1.353 33.076 31.700 0.039 0.000 0.927 13 V N 4.302 124.262 119.914 0.076 0.000 2.349 13 V HA 0.335 4.455 4.120 0.000 0.000 0.284 13 V C 0.536 176.728 176.094 0.164 0.000 1.014 13 V CA -0.452 61.925 62.300 0.128 0.000 0.826 13 V CB 0.791 32.699 31.823 0.143 0.000 1.009 13 V HN 0.492 nan 8.190 nan 0.000 0.431 14 L N 3.069 124.335 121.223 0.072 0.000 2.235 14 L HA 1.035 5.375 4.340 0.000 0.000 0.260 14 L C 0.199 176.816 176.870 -0.421 0.000 1.025 14 L CA -0.496 54.307 54.840 -0.062 0.000 0.836 14 L CB 2.167 44.188 42.059 -0.063 0.000 1.395 14 L HN 0.547 nan 8.230 nan 0.000 0.443 15 S N -0.747 114.633 115.700 -0.533 0.000 2.855 15 S HA 0.924 5.394 4.470 0.000 0.000 0.308 15 S C 0.653 175.059 174.600 -0.324 0.000 1.077 15 S CA -0.103 57.669 58.200 -0.714 0.000 0.896 15 S CB 0.923 63.629 63.200 -0.823 0.000 1.339 15 S HN 2.151 nan 8.310 nan 0.000 0.602 16 A N 0.519 123.189 122.820 -0.249 0.000 5.175 16 A HA 0.160 4.481 4.320 0.000 0.000 0.332 16 A C 1.145 178.661 177.584 -0.114 0.000 1.800 16 A CA 1.737 53.690 52.037 -0.140 0.000 0.707 16 A CB -1.954 16.983 19.000 -0.106 0.000 1.405 16 A HN 2.840 nan 8.150 nan 0.000 0.388 17 G N -2.766 105.978 108.800 -0.094 0.000 3.937 17 G HA2 0.573 4.533 3.960 0.000 0.000 0.232 17 G HA3 0.573 4.533 3.960 0.000 0.000 0.232 17 G C 0.599 175.459 174.900 -0.066 0.000 3.605 17 G CA 0.917 45.971 45.100 -0.076 0.000 0.702 17 G HN 1.925 nan 8.290 nan 0.000 0.296 18 G N 0.458 109.214 108.800 -0.073 0.000 2.992 18 G HA2 0.650 4.610 3.960 0.000 0.000 0.195 18 G HA3 0.650 4.610 3.960 0.000 0.000 0.195 18 G C 0.291 175.138 174.900 -0.088 0.000 2.032 18 G CA 0.590 45.646 45.100 -0.073 0.000 0.831 18 G HN 0.760 nan 8.290 nan 0.000 0.647 19 S N -1.278 114.353 115.700 -0.115 0.000 2.667 19 S HA 0.713 5.183 4.470 0.000 0.000 0.292 19 S C -1.679 172.813 174.600 -0.181 0.000 1.126 19 S CA -0.322 57.779 58.200 -0.164 0.000 0.881 19 S CB 2.070 65.127 63.200 -0.239 0.000 1.132 19 S HN 0.599 nan 8.310 nan 0.000 0.492 20 L N 1.267 122.366 121.223 -0.208 0.000 2.482 20 L HA 0.653 4.993 4.340 0.000 0.000 0.263 20 L C -2.197 174.598 176.870 -0.125 0.000 0.957 20 L CA -0.346 54.414 54.840 -0.133 0.000 0.836 20 L CB 1.198 43.234 42.059 -0.039 0.000 1.324 20 L HN 0.558 nan 8.230 nan 0.000 0.406 21 F N 4.737 124.715 119.950 0.046 0.000 2.391 21 F HA 0.597 5.124 4.527 0.000 0.000 0.359 21 F C 0.056 175.901 175.800 0.076 0.000 1.122 21 F CA -0.502 57.536 58.000 0.064 0.000 1.120 21 F CB 1.568 40.592 39.000 0.041 0.000 1.142 21 F HN 0.156 nan 8.300 nan 0.000 0.483 22 V N 4.161 124.282 119.914 0.346 0.000 2.459 22 V HA 0.396 4.516 4.120 0.000 0.000 0.295 22 V C -0.431 175.842 176.094 0.300 0.000 1.029 22 V CA -0.883 61.572 62.300 0.258 0.000 0.874 22 V CB 1.807 33.755 31.823 0.209 0.000 0.985 22 V HN 0.612 nan 8.190 nan 0.000 0.438 23 N N 2.969 121.791 118.700 0.204 0.000 2.442 23 N HA 0.397 5.137 4.740 0.000 0.000 0.274 23 N C -1.195 174.431 175.510 0.193 0.000 1.002 23 N CA -0.246 52.918 53.050 0.190 0.000 0.910 23 N CB 1.510 40.017 38.487 0.034 0.000 1.244 23 N HN 0.660 nan 8.380 nan 0.000 0.492 24 c N 2.675 121.443 118.600 0.281 0.000 2.264 24 c HA 0.770 5.340 4.570 0.000 0.000 0.324 24 c C 0.218 174.455 174.090 0.245 0.000 1.267 24 c CA -0.619 55.849 56.329 0.231 0.000 1.618 24 c CB -0.781 41.881 42.510 0.253 0.000 2.278 24 c HN 0.763 nan 8.230 nan 0.000 0.499 25 S N 2.148 117.954 115.700 0.177 0.000 2.588 25 S HA 0.885 5.355 4.470 0.000 0.000 0.275 25 S C -0.914 173.759 174.600 0.123 0.000 1.130 25 S CA -0.535 57.778 58.200 0.189 0.000 0.855 25 S CB 2.063 65.353 63.200 0.149 0.000 1.116 25 S HN 0.746 nan 8.310 nan 0.000 0.472 26 T N -0.123 114.497 114.554 0.110 0.000 2.889 26 T HA 0.478 4.828 4.350 0.000 0.000 0.315 26 T C -1.229 173.480 174.700 0.014 0.000 1.291 26 T CA -0.439 61.699 62.100 0.063 0.000 1.028 26 T CB 1.484 70.378 68.868 0.044 0.000 1.235 26 T HN 0.776 nan 8.240 nan 0.000 0.491 27 D N 0.876 121.264 120.400 -0.019 0.000 2.340 27 D HA 0.130 4.770 4.640 0.000 0.000 0.217 27 D C 0.941 176.987 176.300 -0.424 0.000 1.081 27 D CA -0.246 53.699 54.000 -0.092 0.000 0.842 27 D CB -0.831 39.988 40.800 0.031 0.000 0.934 27 D HN 0.401 nan 8.370 nan 0.000 0.511 28 c N 2.128 120.362 118.600 -0.610 0.000 2.638 28 c HA 0.247 4.817 4.570 0.000 0.000 0.410 28 c C -2.089 171.672 174.090 -0.549 0.000 1.404 28 c CA -1.366 54.305 56.329 -1.096 0.000 1.651 28 c CB -0.538 41.646 42.510 -0.544 0.000 2.495 28 c HN 0.152 nan 8.230 nan 0.000 0.606 29 P HA 0.124 nan 4.420 nan 0.000 0.267 29 P C 0.171 177.394 177.300 -0.129 0.000 1.205 29 P CA 0.908 63.880 63.100 -0.213 0.000 0.765 29 P CB 0.468 32.090 31.700 -0.131 0.000 0.828 30 S N 0.381 116.032 115.700 -0.083 0.000 3.628 30 S HA -0.145 4.325 4.470 0.000 0.000 0.373 30 S C 0.488 175.066 174.600 -0.037 0.000 0.968 30 S CA 0.779 58.949 58.200 -0.049 0.000 1.215 30 S CB -1.972 61.211 63.200 -0.029 0.000 0.912 30 S HN 0.757 nan 8.310 nan 0.000 0.495 31 S N 0.322 115.994 115.700 -0.047 0.000 2.579 31 S HA 0.508 4.978 4.470 0.000 0.000 0.275 31 S C -0.137 174.473 174.600 0.017 0.000 1.345 31 S CA -0.473 57.721 58.200 -0.011 0.000 1.031 31 S CB 1.081 64.270 63.200 -0.017 0.000 0.892 31 S HN 0.489 nan 8.310 nan 0.000 0.529 32 E N 0.304 120.546 120.200 0.070 0.000 2.248 32 E HA 0.345 4.695 4.350 0.000 0.000 0.267 32 E C -1.266 175.409 176.600 0.126 0.000 0.877 32 E CA -0.985 55.457 56.400 0.070 0.000 0.759 32 E CB 1.600 31.328 29.700 0.047 0.000 1.182 32 E HN 0.775 nan 8.360 nan 0.000 0.418 33 K N 2.706 123.152 120.400 0.077 0.000 5.294 33 K HA -0.197 4.123 4.320 0.000 0.000 0.344 33 K C -1.028 175.655 176.600 0.138 0.000 0.909 33 K CA 0.099 56.445 56.287 0.100 0.000 1.081 33 K CB -0.807 31.754 32.500 0.102 0.000 1.814 33 K HN 0.553 nan 8.250 nan 0.000 0.407 34 I N 2.848 123.487 120.570 0.114 0.000 2.416 34 I HA 0.295 4.465 4.170 0.000 0.000 0.288 34 I C 0.698 176.932 176.117 0.196 0.000 1.051 34 I CA 0.021 61.410 61.300 0.148 0.000 1.375 34 I CB 1.329 39.423 38.000 0.157 0.000 1.407 34 I HN 0.595 nan 8.210 nan 0.000 0.516 35 A N 6.890 129.799 122.820 0.148 0.000 2.435 35 A HA 0.780 5.100 4.320 0.000 0.000 0.304 35 A C -1.455 176.094 177.584 -0.059 0.000 1.064 35 A CA -0.533 51.558 52.037 0.090 0.000 0.727 35 A CB 1.773 20.812 19.000 0.065 0.000 1.284 35 A HN 0.552 nan 8.150 nan 0.000 0.415 36 L N 0.837 121.879 121.223 -0.302 0.000 2.305 36 L HA 0.725 5.065 4.340 0.000 0.000 0.284 36 L C -0.332 176.376 176.870 -0.270 0.000 1.013 36 L CA -0.249 54.327 54.840 -0.439 0.000 0.819 36 L CB 1.542 42.967 42.059 -1.058 0.000 1.227 36 L HN 0.747 nan 8.230 nan 0.000 0.417 37 E N 3.032 123.136 120.200 -0.161 0.000 2.081 37 E HA 0.612 4.963 4.350 0.000 0.000 0.276 37 E C -1.064 175.479 176.600 -0.095 0.000 0.950 37 E CA -0.031 56.309 56.400 -0.101 0.000 0.776 37 E CB 0.920 30.584 29.700 -0.060 0.000 1.094 37 E HN 0.681 nan 8.360 nan 0.000 0.402 38 T N 1.776 116.278 114.554 -0.087 0.000 2.886 38 T HA 0.246 4.596 4.350 0.000 0.000 0.330 38 T C 0.272 174.944 174.700 -0.047 0.000 1.488 38 T CA 0.001 62.060 62.100 -0.067 0.000 1.054 38 T CB 0.806 69.625 68.868 -0.082 0.000 1.348 38 T HN 0.329 nan 8.240 nan 0.000 0.489 39 S N 2.685 118.365 115.700 -0.033 0.000 2.558 39 S HA 0.330 4.801 4.470 0.000 0.000 0.217 39 S C 0.756 175.343 174.600 -0.021 0.000 0.975 39 S CA -0.288 57.898 58.200 -0.024 0.000 0.912 39 S CB -0.494 62.696 63.200 -0.018 0.000 0.776 39 S HN 0.580 nan 8.310 nan 0.000 0.526 40 L N 2.026 123.233 121.223 -0.026 0.000 2.439 40 L HA 0.343 4.684 4.340 0.000 0.000 0.261 40 L C 0.400 177.260 176.870 -0.016 0.000 1.153 40 L CA -0.643 54.184 54.840 -0.022 0.000 0.808 40 L CB 0.706 42.751 42.059 -0.024 0.000 1.126 40 L HN 0.055 nan 8.230 nan 0.000 0.460 41 S N 1.396 117.090 115.700 -0.010 0.000 2.516 41 S HA 0.173 4.643 4.470 0.000 0.000 0.282 41 S C -0.261 174.346 174.600 0.013 0.000 1.286 41 S CA -0.318 57.882 58.200 0.001 0.000 1.066 41 S CB 0.101 63.301 63.200 -0.001 0.000 0.884 41 S HN 0.506 nan 8.310 nan 0.000 0.491 42 K N 1.975 122.395 120.400 0.034 0.000 2.435 42 K HA 0.661 4.981 4.320 0.000 0.000 0.251 42 K C -1.184 175.495 176.600 0.131 0.000 0.954 42 K CA -0.993 55.343 56.287 0.081 0.000 0.820 42 K CB 2.060 34.591 32.500 0.053 0.000 1.292 42 K HN 0.507 nan 8.250 nan 0.000 0.436 43 E N 2.778 123.098 120.200 0.200 0.000 2.278 43 E HA 0.176 4.526 4.350 0.000 0.000 0.272 43 E C -1.596 175.142 176.600 0.230 0.000 0.890 43 E CA -1.004 55.506 56.400 0.183 0.000 0.770 43 E CB 1.571 31.339 29.700 0.114 0.000 1.212 43 E HN 0.615 nan 8.360 nan 0.000 0.415 44 L N 5.995 127.316 121.223 0.164 0.000 2.418 44 L HA 0.112 4.453 4.340 0.000 0.000 0.274 44 L C 0.401 177.234 176.870 -0.062 0.000 1.135 44 L CA 0.570 55.353 54.840 -0.096 0.000 0.870 44 L CB 1.237 43.221 42.059 -0.126 0.000 1.154 44 L HN 0.578 nan 8.230 nan 0.000 0.462 45 V N 2.224 122.093 119.914 -0.075 0.000 3.635 45 V HA 0.784 4.904 4.120 0.000 0.000 0.266 45 V C 0.547 176.622 176.094 -0.031 0.000 1.316 45 V CA 0.504 62.812 62.300 0.013 0.000 1.060 45 V CB -0.472 31.446 31.823 0.158 0.000 0.820 45 V HN 0.958 nan 8.190 nan 0.000 0.447 46 A N 0.340 123.110 122.820 -0.084 0.000 2.605 46 A HA 0.867 5.187 4.320 0.000 0.000 0.294 46 A C -0.552 176.903 177.584 -0.214 0.000 1.062 46 A CA 0.237 52.252 52.037 -0.037 0.000 0.682 46 A CB 1.443 20.545 19.000 0.170 0.000 1.278 46 A HN 1.390 nan 8.150 nan 0.000 0.410 47 S N -0.318 115.070 115.700 -0.520 0.000 2.547 47 S HA 0.924 5.394 4.470 0.000 0.000 0.270 47 S C -0.230 173.536 174.600 -1.389 0.000 1.150 47 S CA -0.037 57.532 58.200 -1.051 0.000 0.850 47 S CB 1.226 64.087 63.200 -0.566 0.000 1.118 47 S HN 2.461 nan 8.310 nan 0.000 0.461 48 G N 0.561 108.191 108.800 -1.949 0.000 2.782 48 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 48 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 48 G C -1.305 173.114 174.900 -0.803 0.000 1.315 48 G CA -1.054 43.324 45.100 -1.204 0.000 0.791 48 G HN 0.926 nan 8.290 nan 0.000 0.519 49 M N 1.683 121.091 119.600 -0.320 0.000 2.292 49 M HA 0.407 4.887 4.480 0.000 0.000 0.342 49 M C 1.250 177.532 176.300 -0.031 0.000 1.538 49 M CA 1.729 56.945 55.300 -0.140 0.000 1.163 49 M CB -0.244 32.335 32.600 -0.036 0.000 1.823 49 M HN 1.745 nan 8.290 nan 0.000 0.462 50 G N 4.526 113.291 108.800 -0.060 0.000 2.143 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 50 G C -0.820 174.189 174.900 0.181 0.000 0.981 50 G CA 0.290 45.420 45.100 0.050 0.000 0.665 50 G HN 0.985 nan 8.290 nan 0.000 0.528 51 W N -1.668 119.626 121.300 -0.010 0.000 3.146 51 W HA 0.783 5.442 4.660 -0.000 0.000 0.319 51 W C -0.744 175.763 176.519 -0.019 0.000 1.258 51 W CA -1.399 55.946 57.345 0.000 0.000 1.189 51 W CB 1.114 30.569 29.460 -0.009 0.000 1.412 51 W HN 1.122 nan 8.180 nan 0.000 0.567 52 A N 1.329 124.337 122.820 0.314 0.000 2.459 52 A HA 0.815 5.135 4.320 0.000 0.000 0.296 52 A C -1.556 176.117 177.584 0.149 0.000 1.039 52 A CA -0.338 51.717 52.037 0.029 0.000 0.698 52 A CB 1.195 20.155 19.000 -0.067 0.000 1.261 52 A HN 1.463 nan 8.150 nan 0.000 0.405 53 A N 1.549 124.355 122.820 -0.024 0.000 2.330 53 A HA 0.912 5.232 4.320 0.000 0.000 0.327 53 A C -1.044 176.388 177.584 -0.253 0.000 1.155 53 A CA -0.366 51.701 52.037 0.049 0.000 0.803 53 A CB 0.417 19.513 19.000 0.159 0.000 1.208 53 A HN 0.817 nan 8.150 nan 0.000 0.477 54 F N 0.637 120.719 119.950 0.219 0.000 2.577 54 F HA 0.482 5.009 4.527 0.000 0.000 0.318 54 F C 0.228 176.188 175.800 0.266 0.000 1.065 54 F CA -0.777 57.343 58.000 0.200 0.000 0.929 54 F CB 2.253 41.328 39.000 0.125 0.000 1.237 54 F HN 0.596 nan 8.300 nan 0.000 0.468 55 N N 2.264 121.185 118.700 0.369 0.000 2.469 55 N HA 0.454 5.194 4.740 0.000 0.000 0.253 55 N C -1.686 173.859 175.510 0.057 0.000 0.970 55 N CA -0.288 52.833 53.050 0.118 0.000 0.940 55 N CB 0.695 39.200 38.487 0.030 0.000 1.128 55 N HN 0.555 nan 8.380 nan 0.000 0.503 56 L N 2.611 123.832 121.223 -0.003 0.000 2.264 56 L HA 0.462 4.802 4.340 0.000 0.000 0.289 56 L C 0.281 177.115 176.870 -0.059 0.000 1.044 56 L CA -0.661 54.173 54.840 -0.010 0.000 0.807 56 L CB 1.030 43.087 42.059 -0.003 0.000 1.192 56 L HN 0.599 nan 8.230 nan 0.000 0.425 57 S N 1.090 116.765 115.700 -0.043 0.000 2.664 57 S HA 0.485 4.955 4.470 0.000 0.000 0.304 57 S C 0.078 174.654 174.600 -0.039 0.000 1.099 57 S CA -0.782 57.386 58.200 -0.053 0.000 1.003 57 S CB 1.633 64.806 63.200 -0.046 0.000 1.092 57 S HN 0.738 nan 8.310 nan 0.000 0.525 58 N N -1.159 117.515 118.700 -0.042 0.000 2.754 58 N HA -0.118 4.622 4.740 0.000 0.000 0.248 58 N C -0.785 174.704 175.510 -0.035 0.000 1.093 58 N CA 0.670 53.699 53.050 -0.035 0.000 0.699 58 N CB -1.609 36.863 38.487 -0.025 0.000 1.016 58 N HN 0.519 nan 8.380 nan 0.000 0.552 59 V N 1.114 121.001 119.914 -0.044 0.000 2.229 59 V HA 0.056 4.176 4.120 0.000 0.000 0.245 59 V C 1.761 177.828 176.094 -0.045 0.000 1.243 59 V CA 0.896 63.171 62.300 -0.042 0.000 1.176 59 V CB -0.106 31.688 31.823 -0.048 0.000 1.323 59 V HN 0.534 nan 8.190 nan 0.000 0.499 60 T N -0.294 114.238 114.554 -0.036 0.000 3.081 60 T HA 0.328 4.678 4.350 0.000 0.000 0.255 60 T C 0.841 175.523 174.700 -0.031 0.000 1.113 60 T CA 0.562 62.641 62.100 -0.035 0.000 1.082 60 T CB 0.505 69.356 68.868 -0.027 0.000 0.939 60 T HN 0.704 nan 8.240 nan 0.000 0.506 61 G N 0.507 109.291 108.800 -0.025 0.000 2.727 61 G HA2 0.527 4.487 3.960 0.000 0.000 0.289 61 G HA3 0.527 4.487 3.960 0.000 0.000 0.289 61 G C -1.614 173.278 174.900 -0.012 0.000 1.418 61 G CA -1.135 43.955 45.100 -0.017 0.000 0.818 61 G HN 0.090 nan 8.290 nan 0.000 0.486 62 N N 0.329 119.028 118.700 -0.003 0.000 2.458 62 N HA 0.447 5.187 4.740 0.000 0.000 0.258 62 N C -0.356 175.153 175.510 -0.002 0.000 1.219 62 N CA 0.405 53.457 53.050 0.003 0.000 0.902 62 N CB 1.487 39.980 38.487 0.011 0.000 1.076 62 N HN 0.425 nan 8.380 nan 0.000 0.455 63 S N 0.519 116.217 115.700 -0.003 0.000 2.566 63 S HA 0.376 4.846 4.470 0.000 0.000 0.273 63 S C -0.985 173.611 174.600 -0.007 0.000 1.157 63 S CA -0.858 57.337 58.200 -0.008 0.000 0.938 63 S CB 1.154 64.346 63.200 -0.013 0.000 1.087 63 S HN 0.595 nan 8.310 nan 0.000 0.474 64 R N 4.125 124.620 120.500 -0.008 0.000 2.368 64 R HA 0.714 5.054 4.340 0.000 0.000 0.302 64 R C -0.323 175.967 176.300 -0.017 0.000 1.002 64 R CA -0.566 55.529 56.100 -0.009 0.000 0.929 64 R CB 0.527 30.823 30.300 -0.007 0.000 1.073 64 R HN 0.735 nan 8.270 nan 0.000 0.464 65 I N 1.598 122.157 120.570 -0.018 0.000 2.740 65 I HA 0.531 4.701 4.170 0.000 0.000 0.303 65 I C -1.397 174.702 176.117 -0.030 0.000 1.044 65 I CA -1.209 60.072 61.300 -0.033 0.000 1.064 65 I CB 2.008 39.983 38.000 -0.040 0.000 1.249 65 I HN 0.453 nan 8.210 nan 0.000 0.433 66 L N 4.444 125.641 121.223 -0.044 0.000 2.401 66 L HA 0.617 4.957 4.340 0.000 0.000 0.266 66 L C -1.017 175.823 176.870 -0.049 0.000 0.991 66 L CA -0.547 54.272 54.840 -0.035 0.000 0.818 66 L CB 2.218 44.258 42.059 -0.031 0.000 1.321 66 L HN 0.715 nan 8.230 nan 0.000 0.413 67 c N 1.007 119.591 118.600 -0.027 0.000 2.614 67 c HA 0.870 5.440 4.570 0.000 0.000 0.320 67 c C 0.051 174.136 174.090 -0.008 0.000 1.200 67 c CA -0.375 55.943 56.329 -0.018 0.000 1.700 67 c CB 1.826 44.351 42.510 0.025 0.000 2.275 67 c HN 0.921 nan 8.230 nan 0.000 0.492 68 S N 1.528 117.228 115.700 0.000 0.000 2.618 68 S HA 0.916 5.386 4.470 0.000 0.000 0.277 68 S C -1.223 173.382 174.600 0.009 0.000 1.138 68 S CA -0.687 57.500 58.200 -0.022 0.000 0.844 68 S CB 1.653 64.825 63.200 -0.048 0.000 1.127 68 S HN 1.188 nan 8.310 nan 0.000 0.474 69 V N 0.737 120.624 119.914 -0.044 0.000 3.177 69 V HA 0.485 4.605 4.120 0.000 0.000 0.287 69 V C -2.439 173.604 176.094 -0.084 0.000 1.465 69 V CA -0.811 61.504 62.300 0.025 0.000 1.020 69 V CB 1.976 33.835 31.823 0.059 0.000 1.152 69 V HN 0.990 nan 8.190 nan 0.000 0.448 70 Y N 3.742 124.058 120.300 0.026 0.000 2.341 70 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 70 Y C 0.341 176.256 175.900 0.025 0.000 0.997 70 Y CA 0.064 58.179 58.100 0.026 0.000 1.149 70 Y CB 1.489 39.960 38.460 0.018 0.000 1.171 70 Y HN 0.706 nan 8.280 nan 0.000 0.494 71 c N 6.447 125.116 118.600 0.116 0.000 2.293 71 c HA 0.389 4.959 4.570 0.000 0.000 0.323 71 c C 0.392 174.563 174.090 0.134 0.000 1.240 71 c CA -0.647 55.747 56.329 0.108 0.000 1.497 71 c CB -1.099 41.486 42.510 0.124 0.000 2.171 71 c HN 1.025 nan 8.230 nan 0.000 0.465 72 N N 3.269 122.040 118.700 0.119 0.000 2.735 72 N HA -0.182 4.558 4.740 0.000 0.000 0.248 72 N C 0.959 176.540 175.510 0.118 0.000 1.083 72 N CA 1.619 54.736 53.050 0.112 0.000 0.703 72 N CB -1.003 37.561 38.487 0.128 0.000 1.005 72 N HN 1.747 nan 8.380 nan 0.000 0.550 73 G N -2.031 106.861 108.800 0.152 0.000 2.179 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 73 G C -0.029 175.043 174.900 0.287 0.000 0.977 73 G CA 0.708 45.918 45.100 0.185 0.000 0.641 73 G HN 0.553 nan 8.290 nan 0.000 0.533 74 S N -0.143 115.684 115.700 0.212 0.000 2.501 74 S HA 0.599 5.069 4.470 0.000 0.000 0.301 74 S C -0.124 174.413 174.600 -0.106 0.000 1.096 74 S CA -0.510 57.754 58.200 0.106 0.000 1.063 74 S CB 2.049 65.283 63.200 0.057 0.000 1.042 74 S HN 0.504 nan 8.310 nan 0.000 0.494 75 Q N 2.776 122.362 119.800 -0.357 0.000 2.288 75 Q HA 0.497 4.837 4.340 0.000 0.000 0.258 75 Q C -0.699 175.138 176.000 -0.272 0.000 0.957 75 Q CA -0.354 55.062 55.803 -0.646 0.000 0.919 75 Q CB 0.321 28.594 28.738 -0.775 0.000 1.185 75 Q HN 0.739 nan 8.270 nan 0.000 0.408 76 I N -0.214 120.231 120.570 -0.208 0.000 2.693 76 I HA 0.741 4.911 4.170 0.000 0.000 0.303 76 I C -0.583 175.488 176.117 -0.076 0.000 1.025 76 I CA -0.778 60.469 61.300 -0.088 0.000 1.086 76 I CB 2.468 40.458 38.000 -0.016 0.000 1.268 76 I HN 0.428 nan 8.210 nan 0.000 0.440 77 T N 2.194 116.724 114.554 -0.040 0.000 2.903 77 T HA 0.790 5.140 4.350 0.000 0.000 0.299 77 T C -0.588 174.110 174.700 -0.004 0.000 1.093 77 T CA -0.476 61.607 62.100 -0.027 0.000 1.002 77 T CB 1.725 70.572 68.868 -0.035 0.000 1.127 77 T HN 1.118 nan 8.240 nan 0.000 0.488 78 G N 1.411 110.214 108.800 0.004 0.000 2.563 78 G HA2 0.653 4.613 3.960 0.000 0.000 0.302 78 G HA3 0.653 4.613 3.960 0.000 0.000 0.302 78 G C -0.878 174.027 174.900 0.007 0.000 1.301 78 G CA -0.542 44.566 45.100 0.014 0.000 0.965 78 G HN 1.032 nan 8.290 nan 0.000 0.480 79 S N -1.038 114.667 115.700 0.009 0.000 2.632 79 S HA 0.869 5.339 4.470 0.000 0.000 0.289 79 S C -0.703 173.903 174.600 0.011 0.000 1.115 79 S CA -0.849 57.354 58.200 0.005 0.000 0.889 79 S CB 2.187 65.387 63.200 0.000 0.000 1.116 79 S HN 1.258 nan 8.310 nan 0.000 0.486 80 S N 0.847 116.551 115.700 0.008 0.000 2.626 80 S HA 0.456 4.926 4.470 0.000 0.000 0.275 80 S C -2.092 172.513 174.600 0.009 0.000 1.175 80 S CA -0.731 57.477 58.200 0.013 0.000 0.982 80 S CB 0.446 63.658 63.200 0.021 0.000 1.093 80 S HN 0.680 nan 8.310 nan 0.000 0.472 81 N N 4.277 122.984 118.700 0.012 0.000 2.439 81 N HA 0.384 5.124 4.740 0.000 0.000 0.249 81 N C -0.520 175.000 175.510 0.016 0.000 1.003 81 N CA -0.196 52.860 53.050 0.011 0.000 0.942 81 N CB 0.744 39.238 38.487 0.011 0.000 1.115 81 N HN 0.620 nan 8.380 nan 0.000 0.505 82 I N 1.610 122.188 120.570 0.012 0.000 2.396 82 I HA 0.105 4.275 4.170 0.000 0.000 0.289 82 I C 0.333 176.461 176.117 0.018 0.000 1.056 82 I CA 0.103 61.412 61.300 0.014 0.000 1.365 82 I CB 0.556 38.559 38.000 0.004 0.000 1.407 82 I HN 0.183 nan 8.210 nan 0.000 0.509 83 T N 6.057 120.630 114.554 0.033 0.000 2.779 83 T HA 0.487 4.837 4.350 0.000 0.000 0.280 83 T C -0.260 174.474 174.700 0.057 0.000 0.987 83 T CA -0.471 61.659 62.100 0.050 0.000 0.966 83 T CB 1.797 70.707 68.868 0.070 0.000 0.933 83 T HN 0.181 nan 8.240 nan 0.000 0.442 84 V N 4.758 124.695 119.914 0.038 0.000 2.495 84 V HA 0.556 4.676 4.120 0.000 0.000 0.298 84 V C -0.876 175.245 176.094 0.045 0.000 1.031 84 V CA -1.071 61.218 62.300 -0.017 0.000 0.871 84 V CB 0.888 32.679 31.823 -0.054 0.000 0.988 84 V HN 0.897 nan 8.190 nan 0.000 0.432 85 Y N 2.436 122.734 120.300 -0.003 0.000 2.509 85 Y HA 0.996 5.546 4.550 -0.000 0.000 0.341 85 Y C 0.212 176.110 175.900 -0.003 0.000 1.038 85 Y CA -0.760 57.339 58.100 -0.003 0.000 1.089 85 Y CB 2.024 40.483 38.460 -0.002 0.000 1.241 85 Y HN 0.722 nan 8.280 nan 0.000 0.468 86 G N 0.000 108.900 108.800 0.167 0.000 5.446 86 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 86 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 86 G CA 0.000 45.150 45.100 0.084 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925