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 3lh2_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASQSVG NNKLAWYQQR PGQAPRLLIY DATA SEQUENCE GASSRPSGVA DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYGQSLSTFG DATA SEQUENCE QGTKVEVK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.009 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.707 29.700 0.013 0.000 0.812 2 I N 3.226 123.797 120.570 0.003 0.000 2.618 2 I HA 0.066 4.234 4.170 -0.004 0.000 0.284 2 I C 0.184 176.306 176.117 0.009 0.000 1.146 2 I CA -0.175 61.127 61.300 0.003 0.000 1.425 2 I CB 0.831 38.825 38.000 -0.010 0.000 1.383 2 I HN 0.231 nan 8.210 nan 0.000 0.562 3 V N 8.154 128.080 119.914 0.019 0.000 2.364 3 V HA 0.251 4.368 4.120 -0.004 0.000 0.272 3 V C 0.214 176.328 176.094 0.033 0.000 1.036 3 V CA -0.496 61.821 62.300 0.030 0.000 0.880 3 V CB 1.073 32.916 31.823 0.034 0.000 0.991 3 V HN 0.435 nan 8.190 nan 0.000 0.460 4 L N 4.865 126.108 121.223 0.033 0.000 2.255 4 L HA 0.421 4.759 4.340 -0.004 0.000 0.289 4 L C 0.399 177.307 176.870 0.063 0.000 1.046 4 L CA -0.009 54.851 54.840 0.034 0.000 0.816 4 L CB 1.182 43.235 42.059 -0.010 0.000 1.197 4 L HN 0.550 nan 8.230 nan 0.000 0.427 5 T N 3.315 117.912 114.554 0.072 0.000 2.733 5 T HA 0.297 4.645 4.350 -0.004 0.000 0.294 5 T C -0.115 174.646 174.700 0.102 0.000 0.956 5 T CA -0.397 61.752 62.100 0.082 0.000 0.987 5 T CB 0.951 69.862 68.868 0.071 0.000 0.920 5 T HN 0.491 nan 8.240 nan 0.000 0.470 6 Q N 1.902 121.770 119.800 0.114 0.000 2.235 6 Q HA 0.674 5.012 4.340 -0.004 0.000 0.256 6 Q C -0.345 175.730 176.000 0.125 0.000 0.951 6 Q CA -0.739 55.151 55.803 0.144 0.000 0.890 6 Q CB 1.721 30.558 28.738 0.165 0.000 1.279 6 Q HN 0.794 nan 8.270 nan 0.000 0.444 7 S N 1.020 116.801 115.700 0.135 0.000 2.537 7 S HA 0.633 5.101 4.470 -0.004 0.000 0.271 7 S C -2.959 171.695 174.600 0.091 0.000 1.148 7 S CA -1.427 56.832 58.200 0.099 0.000 0.868 7 S CB 1.797 65.046 63.200 0.081 0.000 1.115 7 S HN 0.232 nan 8.310 nan 0.000 0.461 8 P HA 0.306 nan 4.420 nan 0.000 0.273 8 P C 1.148 178.489 177.300 0.067 0.000 1.250 8 P CA -0.163 62.971 63.100 0.057 0.000 0.793 8 P CB 0.140 31.865 31.700 0.042 0.000 1.011 9 G N -0.334 108.503 108.800 0.060 0.000 2.394 9 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.214 9 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.214 9 G C -0.062 174.874 174.900 0.060 0.000 1.176 9 G CA 0.947 46.084 45.100 0.062 0.000 0.786 9 G HN 0.541 nan 8.290 nan 0.000 0.533 10 T N -0.628 113.959 114.554 0.055 0.000 2.916 10 T HA 0.590 4.938 4.350 -0.004 0.000 0.305 10 T C -1.326 173.408 174.700 0.057 0.000 1.119 10 T CA -0.526 61.610 62.100 0.060 0.000 1.008 10 T CB 2.196 71.096 68.868 0.053 0.000 1.129 10 T HN 0.518 nan 8.240 nan 0.000 0.480 11 Q N -0.218 119.623 119.800 0.068 0.000 2.527 11 Q HA 0.672 5.010 4.340 -0.004 0.000 0.280 11 Q C -1.350 174.704 176.000 0.091 0.000 0.977 11 Q CA -1.137 54.704 55.803 0.063 0.000 0.837 11 Q CB 1.089 29.854 28.738 0.045 0.000 1.454 11 Q HN 0.581 nan 8.270 nan 0.000 0.387 12 S N 1.718 117.467 115.700 0.082 0.000 2.454 12 S HA 0.891 5.358 4.470 -0.004 0.000 0.306 12 S C -0.586 174.086 174.600 0.119 0.000 1.100 12 S CA -0.586 57.679 58.200 0.109 0.000 1.087 12 S CB 0.576 63.812 63.200 0.060 0.000 1.019 12 S HN 0.609 nan 8.310 nan 0.000 0.480 13 L N 1.477 122.827 121.223 0.212 0.000 2.322 13 L HA 0.654 4.991 4.340 -0.004 0.000 0.252 13 L C -0.090 176.942 176.870 0.271 0.000 1.055 13 L CA -0.931 54.018 54.840 0.182 0.000 0.849 13 L CB 2.370 44.497 42.059 0.114 0.000 1.446 13 L HN 0.641 nan 8.230 nan 0.000 0.416 14 S N 0.044 115.855 115.700 0.184 0.000 2.593 14 S HA 0.532 4.999 4.470 -0.004 0.000 0.297 14 S C -2.565 172.150 174.600 0.191 0.000 1.112 14 S CA -1.170 57.149 58.200 0.197 0.000 1.043 14 S CB 1.853 65.108 63.200 0.091 0.000 1.054 14 S HN 0.274 nan 8.310 nan 0.000 0.516 15 P HA 0.152 nan 4.420 nan 0.000 0.263 15 P C 0.915 178.238 177.300 0.038 0.000 1.175 15 P CA 1.152 64.325 63.100 0.122 0.000 0.761 15 P CB 0.148 31.930 31.700 0.137 0.000 0.794 16 G N 1.664 110.455 108.800 -0.014 0.000 2.258 16 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.233 16 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.233 16 G C 0.069 174.940 174.900 -0.048 0.000 1.006 16 G CA -0.252 44.829 45.100 -0.032 0.000 0.620 16 G HN 0.557 nan 8.290 nan 0.000 0.511 17 E N 0.392 120.566 120.200 -0.042 0.000 2.349 17 E HA 0.489 4.837 4.350 -0.004 0.000 0.262 17 E C 0.401 176.944 176.600 -0.094 0.000 1.088 17 E CA -0.730 55.639 56.400 -0.051 0.000 0.899 17 E CB 0.977 30.664 29.700 -0.021 0.000 1.044 17 E HN 0.336 nan 8.360 nan 0.000 0.420 18 R N 1.078 121.523 120.500 -0.092 0.000 2.229 18 R HA 0.427 4.765 4.340 -0.004 0.000 0.328 18 R C -1.212 175.012 176.300 -0.126 0.000 1.009 18 R CA -0.294 55.732 56.100 -0.124 0.000 0.864 18 R CB 0.771 31.007 30.300 -0.107 0.000 1.085 18 R HN 0.509 nan 8.270 nan 0.000 0.453 19 A N 3.107 125.824 122.820 -0.172 0.000 2.301 19 A HA 0.377 4.695 4.320 -0.004 0.000 0.312 19 A C -0.297 177.172 177.584 -0.192 0.000 1.182 19 A CA -0.473 51.459 52.037 -0.175 0.000 0.826 19 A CB 1.254 20.116 19.000 -0.230 0.000 1.134 19 A HN 0.765 nan 8.150 nan 0.000 0.501 20 T N 1.689 116.152 114.554 -0.151 0.000 2.847 20 T HA 0.580 4.928 4.350 -0.004 0.000 0.291 20 T C -0.941 173.682 174.700 -0.128 0.000 0.998 20 T CA -0.499 61.510 62.100 -0.151 0.000 0.967 20 T CB 0.043 68.850 68.868 -0.103 0.000 0.954 20 T HN 0.299 nan 8.240 nan 0.000 0.441 21 L N 3.494 124.604 121.223 -0.188 0.000 2.309 21 L HA 0.652 4.989 4.340 -0.004 0.000 0.282 21 L C 0.468 177.364 176.870 0.044 0.000 1.036 21 L CA -0.138 54.643 54.840 -0.097 0.000 0.806 21 L CB 1.984 43.932 42.059 -0.185 0.000 1.220 21 L HN 0.742 nan 8.230 nan 0.000 0.429 22 S N 1.082 116.887 115.700 0.174 0.000 2.475 22 S HA 0.564 5.031 4.470 -0.004 0.000 0.298 22 S C -0.934 173.890 174.600 0.374 0.000 1.119 22 S CA -0.535 57.818 58.200 0.255 0.000 1.085 22 S CB 1.310 64.599 63.200 0.147 0.000 1.028 22 S HN 0.707 nan 8.310 nan 0.000 0.489 23 c N 5.599 124.456 118.600 0.428 0.000 2.383 23 c HA 0.724 5.291 4.570 -0.004 0.000 0.330 23 c C -0.472 173.774 174.090 0.261 0.000 1.168 23 c CA -0.755 55.736 56.329 0.270 0.000 1.374 23 c CB -0.383 42.144 42.510 0.027 0.000 2.014 23 c HN 1.069 nan 8.230 nan 0.000 0.439 24 R N 4.858 125.464 120.500 0.177 0.000 2.562 24 R HA 0.865 5.203 4.340 -0.004 0.000 0.298 24 R C -0.712 175.664 176.300 0.127 0.000 0.961 24 R CA -0.301 55.897 56.100 0.163 0.000 0.881 24 R CB 1.581 31.945 30.300 0.107 0.000 1.159 24 R HN 0.757 nan 8.270 nan 0.000 0.450 25 A N 1.756 124.662 122.820 0.143 0.000 2.312 25 A HA 0.316 4.634 4.320 -0.004 0.000 0.326 25 A C 0.934 178.559 177.584 0.067 0.000 1.172 25 A CA -0.485 51.612 52.037 0.099 0.000 0.821 25 A CB 1.367 20.445 19.000 0.130 0.000 1.166 25 A HN 0.995 nan 8.150 nan 0.000 0.493 26 S N 0.946 116.674 115.700 0.046 0.000 2.500 26 S HA -0.008 4.459 4.470 -0.004 0.000 0.239 26 S C 0.523 175.141 174.600 0.030 0.000 0.989 26 S CA 1.197 59.418 58.200 0.035 0.000 0.951 26 S CB -0.582 62.634 63.200 0.028 0.000 0.759 26 S HN 0.888 nan 8.310 nan 0.000 0.523 27 Q N -1.084 118.737 119.800 0.035 0.000 2.687 27 Q HA 0.519 4.857 4.340 -0.004 0.000 0.295 27 Q C -1.333 174.693 176.000 0.043 0.000 0.920 27 Q CA -0.975 54.846 55.803 0.029 0.000 0.766 27 Q CB 0.649 29.398 28.738 0.018 0.000 1.467 27 Q HN -0.053 nan 8.270 nan 0.000 0.415 28 S N 0.683 116.404 115.700 0.034 0.000 2.575 28 S HA 0.106 4.574 4.470 -0.004 0.000 0.295 28 S C -0.083 174.547 174.600 0.050 0.000 1.267 28 S CA -0.306 57.922 58.200 0.046 0.000 1.074 28 S CB 0.205 63.419 63.200 0.023 0.000 0.829 28 S HN 0.319 nan 8.310 nan 0.000 0.497 29 V N 4.481 124.453 119.914 0.098 0.000 2.408 29 V HA 0.297 4.415 4.120 -0.004 0.000 0.267 29 V C 1.240 177.336 176.094 0.002 0.000 1.047 29 V CA -0.587 61.733 62.300 0.034 0.000 0.937 29 V CB 0.620 32.456 31.823 0.021 0.000 0.999 29 V HN 0.973 nan 8.190 nan 0.000 0.472 30 G N 4.275 113.046 108.800 -0.047 0.000 2.225 30 G HA2 0.076 4.033 3.960 -0.004 0.000 0.245 30 G HA3 0.076 4.033 3.960 -0.004 0.000 0.245 30 G C 0.558 175.416 174.900 -0.070 0.000 1.249 30 G CA -0.155 44.916 45.100 -0.049 0.000 0.919 30 G HN 0.925 nan 8.290 nan 0.000 0.486 31 N N 1.083 119.764 118.700 -0.033 0.000 2.710 31 N HA -0.204 4.533 4.740 -0.004 0.000 0.249 31 N C 0.538 176.026 175.510 -0.036 0.000 1.059 31 N CA 1.262 54.295 53.050 -0.029 0.000 0.720 31 N CB -0.982 37.483 38.487 -0.037 0.000 0.983 31 N HN 0.773 nan 8.380 nan 0.000 0.544 32 N N -1.427 117.277 118.700 0.006 0.000 2.710 32 N HA -0.220 4.518 4.740 -0.004 0.000 0.249 32 N C -0.664 174.768 175.510 -0.129 0.000 1.059 32 N CA 0.952 54.042 53.050 0.066 0.000 0.720 32 N CB -0.809 37.769 38.487 0.153 0.000 0.983 32 N HN 0.584 nan 8.380 nan 0.000 0.544 33 K N 0.499 120.701 120.400 -0.330 0.000 2.307 33 K HA 0.207 4.525 4.320 -0.004 0.000 0.240 33 K C 0.215 176.280 176.600 -0.891 0.000 1.214 33 K CA -0.080 55.761 56.287 -0.743 0.000 1.149 33 K CB 0.352 32.239 32.500 -1.021 0.000 1.668 33 K HN 0.236 nan 8.250 nan 0.000 0.314 34 L N 1.047 121.948 121.223 -0.538 0.000 2.341 34 L HA 0.573 4.911 4.340 -0.004 0.000 0.278 34 L C -1.077 175.666 176.870 -0.212 0.000 1.005 34 L CA -0.354 54.172 54.840 -0.523 0.000 0.818 34 L CB 1.496 42.895 42.059 -1.101 0.000 1.259 34 L HN 0.399 nan 8.230 nan 0.000 0.418 35 A N 3.757 126.490 122.820 -0.145 0.000 2.354 35 A HA 0.774 5.092 4.320 -0.004 0.000 0.321 35 A C -2.051 175.285 177.584 -0.413 0.000 1.125 35 A CA -0.477 51.465 52.037 -0.158 0.000 0.799 35 A CB 0.840 19.741 19.000 -0.165 0.000 1.293 35 A HN 0.759 nan 8.150 nan 0.000 0.452 36 W N 0.094 121.243 121.300 -0.252 0.000 2.656 36 W HA 0.646 5.303 4.660 -0.004 0.000 0.327 36 W C -1.257 175.093 176.519 -0.281 0.000 1.041 36 W CA 0.062 57.335 57.345 -0.120 0.000 1.229 36 W CB 1.451 30.912 29.460 0.000 0.000 1.397 36 W HN 0.594 nan 8.180 nan 0.000 0.479 37 Y N 1.305 121.850 120.300 0.407 0.000 2.446 37 Y HA 0.366 4.914 4.550 -0.003 0.000 0.345 37 Y C 0.053 176.060 175.900 0.179 0.000 0.984 37 Y CA -1.347 56.908 58.100 0.259 0.000 1.058 37 Y CB 1.996 40.609 38.460 0.255 0.000 1.220 37 Y HN 0.329 nan 8.280 nan 0.000 0.455 38 Q N 3.128 122.998 119.800 0.117 0.000 2.293 38 Q HA 0.393 4.731 4.340 -0.004 0.000 0.261 38 Q C -1.457 174.471 176.000 -0.120 0.000 0.960 38 Q CA -0.813 54.830 55.803 -0.267 0.000 0.882 38 Q CB 1.697 30.218 28.738 -0.363 0.000 1.275 38 Q HN 0.794 nan 8.270 nan 0.000 0.445 39 Q N 4.064 123.767 119.800 -0.162 0.000 2.310 39 Q HA 0.379 4.717 4.340 -0.004 0.000 0.270 39 Q C -1.173 174.787 176.000 -0.065 0.000 1.025 39 Q CA -0.662 55.117 55.803 -0.040 0.000 0.772 39 Q CB 1.412 30.200 28.738 0.084 0.000 1.253 39 Q HN 0.672 nan 8.270 nan 0.000 0.450 40 R N 3.367 123.847 120.500 -0.032 0.000 2.500 40 R HA 0.424 4.762 4.340 -0.004 0.000 0.275 40 R C -2.369 173.939 176.300 0.013 0.000 1.051 40 R CA -1.912 54.187 56.100 -0.002 0.000 1.088 40 R CB 0.209 30.519 30.300 0.016 0.000 1.063 40 R HN 0.456 nan 8.270 nan 0.000 0.511 41 P HA -0.053 nan 4.420 nan 0.000 0.262 41 P C 0.675 177.984 177.300 0.014 0.000 1.182 41 P CA 1.056 64.170 63.100 0.022 0.000 0.761 41 P CB 0.447 32.163 31.700 0.028 0.000 0.795 42 G N 1.836 110.641 108.800 0.008 0.000 2.267 42 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.257 42 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.257 42 G C 0.189 175.086 174.900 -0.005 0.000 0.998 42 G CA -0.103 44.997 45.100 0.001 0.000 0.620 42 G HN 0.573 nan 8.290 nan 0.000 0.529 43 Q N 0.071 119.869 119.800 -0.003 0.000 2.195 43 Q HA 0.741 5.078 4.340 -0.004 0.000 0.250 43 Q C 0.400 176.388 176.000 -0.020 0.000 0.988 43 Q CA -0.293 55.505 55.803 -0.008 0.000 0.911 43 Q CB 1.672 30.410 28.738 -0.001 0.000 1.258 43 Q HN 0.687 nan 8.270 nan 0.000 0.475 44 A N 1.375 124.179 122.820 -0.026 0.000 2.322 44 A HA 0.512 4.829 4.320 -0.004 0.000 0.269 44 A C -2.266 175.299 177.584 -0.032 0.000 1.094 44 A CA -1.228 50.782 52.037 -0.044 0.000 0.807 44 A CB -0.330 18.643 19.000 -0.046 0.000 1.047 44 A HN 0.387 nan 8.150 nan 0.000 0.487 45 P HA 0.253 nan 4.420 nan 0.000 0.269 45 P C -0.507 176.826 177.300 0.055 0.000 1.209 45 P CA -0.005 63.091 63.100 -0.007 0.000 0.776 45 P CB 0.422 32.051 31.700 -0.119 0.000 0.876 46 R N 2.341 122.913 120.500 0.120 0.000 2.534 46 R HA 0.453 4.791 4.340 -0.004 0.000 0.301 46 R C -0.938 175.486 176.300 0.206 0.000 0.961 46 R CA -1.105 55.066 56.100 0.119 0.000 0.871 46 R CB 0.776 31.094 30.300 0.029 0.000 1.170 46 R HN 0.342 nan 8.270 nan 0.000 0.446 47 L N 5.340 126.685 121.223 0.202 0.000 2.410 47 L HA 0.189 4.527 4.340 -0.004 0.000 0.273 47 L C -0.279 176.572 176.870 -0.031 0.000 1.152 47 L CA 0.615 55.501 54.840 0.076 0.000 0.855 47 L CB 0.886 42.992 42.059 0.079 0.000 1.129 47 L HN 0.846 nan 8.230 nan 0.000 0.463 48 L N 4.925 126.092 121.223 -0.093 0.000 2.515 48 L HA 0.358 4.696 4.340 -0.004 0.000 0.202 48 L C -0.199 176.660 176.870 -0.020 0.000 1.056 48 L CA -0.047 54.716 54.840 -0.128 0.000 0.847 48 L CB 0.236 42.150 42.059 -0.242 0.000 1.131 48 L HN 0.421 nan 8.230 nan 0.000 0.484 49 I N -0.309 120.285 120.570 0.040 0.000 2.656 49 I HA 0.295 4.462 4.170 -0.004 0.000 0.292 49 I C -1.150 175.044 176.117 0.129 0.000 1.144 49 I CA -0.676 60.676 61.300 0.085 0.000 1.038 49 I CB 1.886 39.988 38.000 0.171 0.000 1.244 49 I HN 0.024 nan 8.210 nan 0.000 0.420 50 Y N 1.028 121.356 120.300 0.046 0.000 2.602 50 Y HA 0.767 5.314 4.550 -0.004 0.000 0.342 50 Y C 0.881 176.845 175.900 0.107 0.000 1.029 50 Y CA -1.013 57.134 58.100 0.077 0.000 1.080 50 Y CB 1.358 39.854 38.460 0.061 0.000 1.284 50 Y HN 0.788 nan 8.280 nan 0.000 0.485 51 G N 0.466 109.427 108.800 0.268 0.000 2.258 51 G HA2 0.030 3.988 3.960 -0.004 0.000 0.274 51 G HA3 0.030 3.988 3.960 -0.004 0.000 0.274 51 G C 0.894 175.807 174.900 0.021 0.000 1.021 51 G CA 1.535 46.690 45.100 0.092 0.000 0.798 51 G HN 2.348 nan 8.290 nan 0.000 0.507 52 A N -2.893 119.953 122.820 0.044 0.000 2.640 52 A HA -0.066 4.251 4.320 -0.004 0.000 0.233 52 A C 2.222 179.908 177.584 0.171 0.000 0.621 52 A CA 2.870 54.996 52.037 0.148 0.000 1.214 52 A CB -1.753 17.390 19.000 0.239 0.000 1.351 52 A HN 2.414 nan 8.150 nan 0.000 0.694 53 S N -1.785 113.941 115.700 0.044 0.000 2.744 53 S HA 0.515 4.983 4.470 -0.004 0.000 0.265 53 S C 0.378 174.918 174.600 -0.099 0.000 1.065 53 S CA 1.014 59.218 58.200 0.007 0.000 1.191 53 S CB 0.074 63.285 63.200 0.019 0.000 1.150 53 S HN 1.148 nan 8.310 nan 0.000 0.646 54 S N 2.305 117.850 115.700 -0.259 0.000 2.565 54 S HA 0.488 4.956 4.470 -0.004 0.000 0.276 54 S C -0.183 174.154 174.600 -0.438 0.000 1.326 54 S CA -0.498 57.430 58.200 -0.452 0.000 1.045 54 S CB 0.922 63.594 63.200 -0.880 0.000 0.918 54 S HN 0.503 nan 8.310 nan 0.000 0.505 55 R N 2.695 123.062 120.500 -0.222 0.000 2.494 55 R HA 0.442 4.780 4.340 -0.004 0.000 0.305 55 R C -2.707 173.634 176.300 0.069 0.000 0.959 55 R CA -1.928 54.142 56.100 -0.049 0.000 0.864 55 R CB 0.891 31.194 30.300 0.006 0.000 1.159 55 R HN 0.374 nan 8.270 nan 0.000 0.446 56 P HA 0.125 nan 4.420 nan 0.000 0.274 56 P C -0.802 176.567 177.300 0.114 0.000 1.231 56 P CA -0.348 62.880 63.100 0.214 0.000 0.790 56 P CB 1.056 32.874 31.700 0.197 0.000 0.951 57 S N 0.165 115.923 115.700 0.096 0.000 2.558 57 S HA 0.363 4.831 4.470 -0.004 0.000 0.288 57 S C 1.465 176.101 174.600 0.059 0.000 1.318 57 S CA 1.029 59.270 58.200 0.068 0.000 1.056 57 S CB -0.075 63.158 63.200 0.056 0.000 0.853 57 S HN 0.949 nan 8.310 nan 0.000 0.505 58 G N 1.440 110.274 108.800 0.056 0.000 2.490 58 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.214 58 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.214 58 G C 0.105 175.046 174.900 0.068 0.000 1.151 58 G CA -0.185 44.947 45.100 0.054 0.000 0.684 58 G HN 0.778 nan 8.290 nan 0.000 0.518 59 V N 3.227 123.184 119.914 0.072 0.000 2.529 59 V HA 0.480 4.597 4.120 -0.004 0.000 0.292 59 V C 1.350 177.538 176.094 0.157 0.000 1.028 59 V CA 0.215 62.571 62.300 0.092 0.000 1.074 59 V CB 0.799 32.652 31.823 0.050 0.000 0.958 59 V HN 1.363 nan 8.190 nan 0.000 0.481 60 A N 4.182 127.152 122.820 0.251 0.000 2.531 60 A HA 0.155 4.473 4.320 -0.004 0.000 0.236 60 A C 1.199 178.904 177.584 0.202 0.000 1.062 60 A CA 0.152 52.317 52.037 0.213 0.000 0.760 60 A CB 0.028 19.152 19.000 0.206 0.000 0.995 60 A HN 1.028 nan 8.150 nan 0.000 0.501 61 D N 1.554 122.003 120.400 0.081 0.000 2.363 61 D HA -0.154 4.484 4.640 -0.004 0.000 0.226 61 D C 1.269 177.553 176.300 -0.026 0.000 1.020 61 D CA 0.714 54.739 54.000 0.042 0.000 0.892 61 D CB -0.218 40.592 40.800 0.016 0.000 0.900 61 D HN 0.753 nan 8.370 nan 0.000 0.531 62 R N -0.545 119.891 120.500 -0.108 0.000 2.339 62 R HA 0.093 4.431 4.340 -0.004 0.000 0.199 62 R C -0.220 175.832 176.300 -0.413 0.000 1.018 62 R CA 0.018 55.959 56.100 -0.265 0.000 1.036 62 R CB -0.643 29.450 30.300 -0.345 0.000 0.899 62 R HN 0.045 nan 8.270 nan 0.000 0.473 63 F N 0.981 120.890 119.950 -0.068 0.000 2.405 63 F HA 0.351 4.876 4.527 -0.004 0.000 0.355 63 F C 0.257 175.995 175.800 -0.102 0.000 1.121 63 F CA -0.625 57.318 58.000 -0.095 0.000 1.112 63 F CB 1.877 40.846 39.000 -0.052 0.000 1.126 63 F HN -0.098 nan 8.300 nan 0.000 0.481 64 S N 2.161 117.867 115.700 0.010 0.000 2.538 64 S HA 0.836 5.304 4.470 -0.004 0.000 0.288 64 S C -0.456 174.091 174.600 -0.087 0.000 1.108 64 S CA -0.588 57.591 58.200 -0.036 0.000 0.971 64 S CB 1.462 64.626 63.200 -0.060 0.000 1.041 64 S HN 0.859 nan 8.310 nan 0.000 0.483 65 G N 1.637 110.413 108.800 -0.041 0.000 2.495 65 G HA2 0.681 4.638 3.960 -0.004 0.000 0.318 65 G HA3 0.681 4.638 3.960 -0.004 0.000 0.318 65 G C -0.757 174.181 174.900 0.064 0.000 1.257 65 G CA -0.436 44.663 45.100 -0.002 0.000 0.962 65 G HN 1.094 nan 8.290 nan 0.000 0.483 66 S N -0.032 115.742 115.700 0.123 0.000 2.671 66 S HA 0.958 5.425 4.470 -0.004 0.000 0.277 66 S C 0.048 174.748 174.600 0.166 0.000 1.165 66 S CA 0.140 58.404 58.200 0.107 0.000 0.822 66 S CB 1.659 64.879 63.200 0.032 0.000 1.150 66 S HN 2.656 nan 8.310 nan 0.000 0.479 67 G N 0.082 108.909 108.800 0.045 0.000 2.541 67 G HA2 0.441 4.399 3.960 -0.004 0.000 0.686 67 G HA3 0.441 4.399 3.960 -0.004 0.000 0.686 67 G C -0.459 174.282 174.900 -0.265 0.000 1.286 67 G CA 0.104 45.115 45.100 -0.148 0.000 0.894 67 G HN 2.472 nan 8.290 nan 0.000 0.575 68 S N -1.591 113.726 115.700 -0.637 0.000 2.615 68 S HA 0.930 5.398 4.470 -0.004 0.000 0.268 68 S C 1.206 175.488 174.600 -0.531 0.000 1.146 68 S CA 0.663 58.584 58.200 -0.466 0.000 0.818 68 S CB 1.161 64.286 63.200 -0.124 0.000 1.111 68 S HN 3.106 nan 8.310 nan 0.000 0.465 69 G N 1.425 110.113 108.800 -0.186 0.000 2.889 69 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.308 69 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.308 69 G C 0.884 175.751 174.900 -0.054 0.000 1.248 69 G CA 1.704 46.747 45.100 -0.094 0.000 0.982 69 G HN 2.349 nan 8.290 nan 0.000 0.571 70 T N -2.502 111.961 114.554 -0.150 0.000 3.058 70 T HA 0.432 4.780 4.350 -0.004 0.000 0.278 70 T C -0.100 174.563 174.700 -0.061 0.000 0.974 70 T CA 1.007 63.105 62.100 -0.003 0.000 0.893 70 T CB 0.636 69.516 68.868 0.019 0.000 1.138 70 T HN 0.474 nan 8.240 nan 0.000 0.529 71 D N 1.159 121.351 120.400 -0.346 0.000 2.505 71 D HA 0.447 5.085 4.640 -0.004 0.000 0.250 71 D C -1.388 174.678 176.300 -0.390 0.000 1.164 71 D CA -0.255 53.625 54.000 -0.200 0.000 0.870 71 D CB 1.373 42.106 40.800 -0.112 0.000 1.160 71 D HN 0.239 nan 8.370 nan 0.000 0.549 72 F N 0.293 120.316 119.950 0.123 0.000 2.538 72 F HA 0.470 4.995 4.527 -0.003 0.000 0.325 72 F C 0.784 176.772 175.800 0.314 0.000 1.066 72 F CA -0.520 57.606 58.000 0.211 0.000 0.946 72 F CB 2.223 41.365 39.000 0.238 0.000 1.199 72 F HN -0.105 nan 8.300 nan 0.000 0.473 73 T N 2.704 117.525 114.554 0.446 0.000 2.893 73 T HA 0.553 4.901 4.350 -0.004 0.000 0.293 73 T C -1.743 172.876 174.700 -0.135 0.000 1.027 73 T CA -0.489 61.720 62.100 0.183 0.000 0.988 73 T CB 1.830 70.724 68.868 0.044 0.000 1.043 73 T HN 0.428 nan 8.240 nan 0.000 0.461 74 L N 3.117 123.955 121.223 -0.641 0.000 2.319 74 L HA 0.617 4.954 4.340 -0.004 0.000 0.281 74 L C -0.469 176.100 176.870 -0.502 0.000 1.005 74 L CA 0.042 54.313 54.840 -0.949 0.000 0.828 74 L CB 1.341 42.284 42.059 -1.860 0.000 1.227 74 L HN 0.617 nan 8.230 nan 0.000 0.415 75 T N 6.783 121.142 114.554 -0.326 0.000 2.770 75 T HA 0.531 4.879 4.350 -0.004 0.000 0.297 75 T C 0.084 174.635 174.700 -0.248 0.000 0.997 75 T CA -0.048 61.908 62.100 -0.241 0.000 0.949 75 T CB 0.286 69.055 68.868 -0.166 0.000 0.941 75 T HN 0.405 nan 8.240 nan 0.000 0.457 76 I N 3.413 123.806 120.570 -0.296 0.000 2.306 76 I HA 0.176 4.343 4.170 -0.004 0.000 0.288 76 I C 1.468 177.393 176.117 -0.321 0.000 1.036 76 I CA -0.446 60.621 61.300 -0.388 0.000 1.221 76 I CB 1.334 39.078 38.000 -0.427 0.000 1.385 76 I HN 0.692 nan 8.210 nan 0.000 0.472 77 S N 5.662 121.180 115.700 -0.304 0.000 2.458 77 S HA 0.164 4.631 4.470 -0.004 0.000 0.223 77 S C 0.951 175.438 174.600 -0.189 0.000 1.019 77 S CA 0.059 58.133 58.200 -0.210 0.000 0.937 77 S CB 0.184 63.282 63.200 -0.169 0.000 0.788 77 S HN 0.658 nan 8.310 nan 0.000 0.511 78 R N 0.885 121.249 120.500 -0.227 0.000 2.721 78 R HA 0.403 4.740 4.340 -0.004 0.000 0.272 78 R C -1.413 174.769 176.300 -0.196 0.000 1.721 78 R CA -0.267 55.729 56.100 -0.173 0.000 1.325 78 R CB 1.051 31.273 30.300 -0.130 0.000 1.271 78 R HN 0.261 nan 8.270 nan 0.000 0.556 79 L N 2.083 123.186 121.223 -0.201 0.000 2.559 79 L HA -0.003 4.335 4.340 -0.004 0.000 0.274 79 L C 0.608 177.395 176.870 -0.140 0.000 1.205 79 L CA 0.669 55.365 54.840 -0.239 0.000 0.907 79 L CB 0.366 42.234 42.059 -0.318 0.000 1.153 79 L HN 0.402 nan 8.230 nan 0.000 0.490 80 E N 3.805 123.933 120.200 -0.121 0.000 2.232 80 E HA 0.184 4.532 4.350 -0.004 0.000 0.265 80 E C -1.669 174.959 176.600 0.046 0.000 1.001 80 E CA -1.421 54.971 56.400 -0.013 0.000 0.870 80 E CB 1.429 31.133 29.700 0.006 0.000 1.175 80 E HN 0.500 nan 8.360 nan 0.000 0.407 81 P HA -0.230 nan 4.420 nan 0.000 0.216 81 P C 1.381 178.868 177.300 0.311 0.000 1.150 81 P CA 1.714 65.014 63.100 0.335 0.000 0.843 81 P CB 0.032 31.850 31.700 0.197 0.000 0.787 82 E N -1.251 119.051 120.200 0.171 0.000 2.268 82 E HA -0.157 4.190 4.350 -0.004 0.000 0.195 82 E C 1.262 177.952 176.600 0.150 0.000 0.995 82 E CA 1.189 57.679 56.400 0.151 0.000 0.836 82 E CB -1.811 27.958 29.700 0.115 0.000 0.763 82 E HN 0.370 nan 8.360 nan 0.000 0.491 83 D N -0.080 120.374 120.400 0.091 0.000 2.348 83 D HA 0.065 4.703 4.640 -0.004 0.000 0.216 83 D C -0.280 176.048 176.300 0.047 0.000 0.970 83 D CA 0.236 54.296 54.000 0.099 0.000 0.889 83 D CB -0.518 40.253 40.800 -0.047 0.000 0.912 83 D HN 0.421 nan 8.370 nan 0.000 0.524 84 F N 1.021 121.070 119.950 0.165 0.000 2.494 84 F HA 0.358 4.883 4.527 -0.004 0.000 0.351 84 F C 0.927 176.790 175.800 0.106 0.000 1.205 84 F CA -0.305 57.780 58.000 0.142 0.000 1.125 84 F CB 0.271 39.322 39.000 0.085 0.000 1.268 84 F HN -0.176 nan 8.300 nan 0.000 0.593 85 A N 2.037 125.002 122.820 0.242 0.000 2.524 85 A HA 0.821 5.139 4.320 -0.004 0.000 0.303 85 A C -1.527 176.058 177.584 0.002 0.000 1.195 85 A CA -0.743 51.312 52.037 0.030 0.000 0.651 85 A CB 0.912 19.794 19.000 -0.197 0.000 1.323 85 A HN 0.142 nan 8.150 nan 0.000 0.479 86 V N 0.578 120.406 119.914 -0.144 0.000 2.427 86 V HA 0.494 4.612 4.120 -0.004 0.000 0.286 86 V C -1.378 174.504 176.094 -0.355 0.000 1.034 86 V CA -0.147 62.058 62.300 -0.158 0.000 0.893 86 V CB 0.878 32.600 31.823 -0.169 0.000 0.982 86 V HN 0.643 nan 8.190 nan 0.000 0.452 87 Y N 3.906 124.103 120.300 -0.172 0.000 2.352 87 Y HA 0.627 5.176 4.550 -0.003 0.000 0.339 87 Y C -0.429 175.423 175.900 -0.080 0.000 0.992 87 Y CA -0.616 57.486 58.100 0.003 0.000 1.100 87 Y CB 1.499 40.046 38.460 0.144 0.000 1.192 87 Y HN 0.523 nan 8.280 nan 0.000 0.458 88 Y N 1.761 122.336 120.300 0.459 0.000 2.429 88 Y HA 0.573 5.120 4.550 -0.004 0.000 0.342 88 Y C 0.110 176.197 175.900 0.311 0.000 1.004 88 Y CA -1.158 57.173 58.100 0.385 0.000 1.075 88 Y CB 1.512 40.196 38.460 0.375 0.000 1.214 88 Y HN 0.736 nan 8.280 nan 0.000 0.455 89 c N 1.443 120.136 118.600 0.155 0.000 2.470 89 c HA 0.827 5.395 4.570 -0.004 0.000 0.341 89 c C -0.764 173.225 174.090 -0.168 0.000 1.190 89 c CA -0.657 55.441 56.329 -0.384 0.000 1.904 89 c CB 1.392 43.271 42.510 -1.053 0.000 2.354 89 c HN 0.902 nan 8.230 nan 0.000 0.509 90 Q N 1.390 120.978 119.800 -0.353 0.000 2.309 90 Q HA 0.495 4.832 4.340 -0.004 0.000 0.273 90 Q C -1.628 174.190 176.000 -0.303 0.000 1.040 90 Q CA -0.088 55.430 55.803 -0.475 0.000 0.834 90 Q CB 2.209 30.518 28.738 -0.714 0.000 1.345 90 Q HN 0.952 nan 8.270 nan 0.000 0.414 91 Q N 2.176 121.816 119.800 -0.267 0.000 2.282 91 Q HA 0.407 4.745 4.340 -0.004 0.000 0.260 91 Q C -1.288 174.686 176.000 -0.044 0.000 0.964 91 Q CA -0.387 55.294 55.803 -0.204 0.000 0.880 91 Q CB 0.831 29.434 28.738 -0.224 0.000 1.286 91 Q HN 0.661 nan 8.270 nan 0.000 0.445 92 Y N -0.644 119.551 120.300 -0.176 0.000 2.658 92 Y HA 0.654 5.202 4.550 -0.003 0.000 0.273 92 Y C 0.527 176.381 175.900 -0.077 0.000 0.992 92 Y CA -1.069 56.960 58.100 -0.119 0.000 1.105 92 Y CB 0.451 38.848 38.460 -0.105 0.000 1.188 92 Y HN 0.745 nan 8.280 nan 0.000 0.616 93 G N 1.268 109.950 108.800 -0.197 0.000 3.609 93 G HA2 0.417 4.375 3.960 -0.004 0.000 0.280 93 G HA3 0.417 4.375 3.960 -0.004 0.000 0.280 93 G C -0.287 174.571 174.900 -0.071 0.000 1.155 93 G CA 0.052 45.051 45.100 -0.168 0.000 0.876 93 G HN 0.559 nan 8.290 nan 0.000 0.535 94 Q N -3.101 116.678 119.800 -0.033 0.000 2.900 94 Q HA 0.307 4.644 4.340 -0.004 0.000 0.297 94 Q C 0.140 176.142 176.000 0.004 0.000 0.889 94 Q CA -0.644 55.151 55.803 -0.013 0.000 0.777 94 Q CB 0.170 28.897 28.738 -0.018 0.000 1.518 94 Q HN -0.108 nan 8.270 nan 0.000 0.430 95 S N -0.248 115.455 115.700 0.005 0.000 2.383 95 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 95 S C 0.734 175.340 174.600 0.010 0.000 1.030 95 S CA 1.143 59.349 58.200 0.010 0.000 1.002 95 S CB -0.195 63.009 63.200 0.007 0.000 0.829 95 S HN 0.471 nan 8.310 nan 0.000 0.467 96 L N 2.423 123.649 121.223 0.005 0.000 2.295 96 L HA 0.428 4.766 4.340 -0.004 0.000 0.288 96 L C 0.059 176.928 176.870 -0.001 0.000 1.079 96 L CA -0.078 54.764 54.840 0.004 0.000 0.830 96 L CB 0.396 42.457 42.059 0.003 0.000 1.200 96 L HN -0.068 nan 8.230 nan 0.000 0.438 97 S N 3.530 119.230 115.700 0.000 0.000 2.586 97 S HA 0.835 5.302 4.470 -0.004 0.000 0.274 97 S C -0.058 174.522 174.600 -0.034 0.000 1.281 97 S CA 0.094 58.279 58.200 -0.025 0.000 1.035 97 S CB 0.438 63.620 63.200 -0.030 0.000 0.962 97 S HN 0.882 nan 8.310 nan 0.000 0.512 98 T N 1.172 115.670 114.554 -0.093 0.000 2.883 98 T HA 0.696 5.044 4.350 -0.004 0.000 0.301 98 T C -1.123 173.480 174.700 -0.162 0.000 1.158 98 T CA -0.633 61.444 62.100 -0.039 0.000 1.007 98 T CB 0.790 69.656 68.868 -0.002 0.000 1.186 98 T HN 0.392 nan 8.240 nan 0.000 0.499 99 F N 0.155 120.092 119.950 -0.022 0.000 2.538 99 F HA 0.701 5.227 4.527 -0.003 0.000 0.325 99 F C 1.224 177.039 175.800 0.025 0.000 1.066 99 F CA -0.399 57.594 58.000 -0.011 0.000 0.946 99 F CB 1.864 40.821 39.000 -0.070 0.000 1.199 99 F HN 1.031 nan 8.300 nan 0.000 0.473 100 G N 0.669 109.619 108.800 0.250 0.000 2.651 100 G HA2 0.224 4.182 3.960 -0.004 0.000 0.260 100 G HA3 0.224 4.182 3.960 -0.004 0.000 0.260 100 G C 0.372 175.471 174.900 0.332 0.000 1.216 100 G CA -0.450 44.783 45.100 0.221 0.000 0.913 100 G HN 0.654 nan 8.290 nan 0.000 0.535 101 Q N -0.216 119.735 119.800 0.251 0.000 2.451 101 Q HA 0.248 4.586 4.340 -0.004 0.000 0.206 101 Q C 0.781 176.960 176.000 0.299 0.000 0.947 101 Q CA 0.785 56.743 55.803 0.259 0.000 0.937 101 Q CB -0.022 28.809 28.738 0.156 0.000 1.025 101 Q HN 1.767 nan 8.270 nan 0.000 0.511 102 G N 0.469 109.390 108.800 0.201 0.000 2.907 102 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.686 102 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.686 102 G C -0.972 173.897 174.900 -0.050 0.000 1.115 102 G CA -0.323 44.661 45.100 -0.193 0.000 0.760 102 G HN 0.125 nan 8.290 nan 0.000 0.620 103 T N 2.791 117.333 114.554 -0.019 0.000 2.791 103 T HA 0.493 4.841 4.350 -0.004 0.000 0.288 103 T C 0.389 175.149 174.700 0.100 0.000 0.999 103 T CA -0.490 61.655 62.100 0.075 0.000 0.952 103 T CB 1.348 70.297 68.868 0.135 0.000 0.938 103 T HN 0.659 nan 8.240 nan 0.000 0.444 104 K N 3.201 123.650 120.400 0.082 0.000 2.234 104 K HA 0.497 4.814 4.320 -0.004 0.000 0.282 104 K C -0.888 175.807 176.600 0.158 0.000 1.039 104 K CA -0.491 55.865 56.287 0.114 0.000 0.928 104 K CB 0.673 33.221 32.500 0.079 0.000 1.039 104 K HN 0.310 nan 8.250 nan 0.000 0.470 105 V N 4.905 124.961 119.914 0.235 0.000 2.334 105 V HA 0.231 4.349 4.120 -0.004 0.000 0.281 105 V C -0.319 176.022 176.094 0.411 0.000 1.016 105 V CA -0.634 61.820 62.300 0.257 0.000 0.832 105 V CB 1.178 33.119 31.823 0.197 0.000 0.999 105 V HN 0.843 nan 8.190 nan 0.000 0.439 106 E N 2.661 123.062 120.200 0.335 0.000 2.243 106 E HA 0.578 4.926 4.350 -0.004 0.000 0.260 106 E C -0.953 175.708 176.600 0.102 0.000 0.985 106 E CA -0.928 55.599 56.400 0.212 0.000 0.858 106 E CB 2.349 32.095 29.700 0.077 0.000 1.210 106 E HN 0.423 nan 8.360 nan 0.000 0.411 107 V N 2.208 121.883 119.914 -0.399 0.000 2.555 107 V HA 0.046 4.164 4.120 -0.004 0.000 0.286 107 V C 0.490 176.493 176.094 -0.152 0.000 1.044 107 V CA -0.034 61.938 62.300 -0.548 0.000 1.026 107 V CB 0.713 32.148 31.823 -0.647 0.000 0.981 107 V HN 0.591 nan 8.190 nan 0.000 0.480 108 K N 0.000 120.374 120.400 -0.044 0.000 2.780 108 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 108 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 108 K CB 0.000 32.523 32.500 0.039 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543