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 1y1v_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.360 176.600 -0.399 0.000 0.988 72 K CA 0.000 56.080 56.287 -0.345 0.000 0.838 72 K CB 0.000 32.362 32.500 -0.230 0.000 1.064 73 A N 1.124 123.476 122.820 -0.780 0.000 2.435 73 A HA -0.009 4.311 4.320 -0.000 0.000 0.686 73 A C -0.972 176.464 177.584 -0.246 0.000 0.138 73 A CA -0.220 51.535 52.037 -0.470 0.000 0.024 73 A CB -0.935 17.995 19.000 -0.117 0.000 3.974 73 A HN 0.180 nan 8.150 nan 0.000 0.548 74 I N 3.810 124.335 120.570 -0.075 0.000 2.533 74 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 74 I C -1.835 174.289 176.117 0.011 0.000 1.056 74 I CA -2.014 59.270 61.300 -0.027 0.000 1.057 74 I CB 2.411 40.418 38.000 0.011 0.000 1.240 74 I HN 0.746 nan 8.210 nan 0.000 0.423 75 P HA 0.100 nan 4.420 nan 0.000 0.272 75 P C 0.043 177.317 177.300 -0.044 0.000 1.230 75 P CA -0.387 62.700 63.100 -0.021 0.000 0.788 75 P CB 1.174 32.859 31.700 -0.025 0.000 0.949 76 K N 0.341 120.698 120.400 -0.071 0.000 2.286 76 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 76 K C 0.978 177.500 176.600 -0.130 0.000 1.045 76 K CA 1.367 57.574 56.287 -0.133 0.000 0.935 76 K CB -0.266 32.156 32.500 -0.130 0.000 0.737 76 K HN 0.475 nan 8.250 nan 0.000 0.460 77 D N -0.988 119.367 120.400 -0.076 0.000 2.507 77 D HA 0.084 4.724 4.640 -0.000 0.000 0.280 77 D C 0.103 176.386 176.300 -0.028 0.000 1.219 77 D CA -0.001 53.968 54.000 -0.053 0.000 1.085 77 D CB 0.762 41.540 40.800 -0.037 0.000 1.134 77 D HN 0.048 nan 8.370 nan 0.000 0.583 78 Q N -1.391 118.404 119.800 -0.009 0.000 2.377 78 Q HA -0.288 4.052 4.340 -0.000 0.000 0.234 78 Q C -0.207 175.813 176.000 0.033 0.000 0.847 78 Q CA 0.861 56.670 55.803 0.009 0.000 1.280 78 Q CB -0.905 27.834 28.738 0.000 0.000 1.717 78 Q HN 0.204 nan 8.270 nan 0.000 0.579 79 R N -0.472 120.049 120.500 0.034 0.000 2.623 79 R HA 0.194 4.534 4.340 -0.000 0.000 0.271 79 R C 0.831 177.230 176.300 0.164 0.000 1.043 79 R CA 1.138 57.297 56.100 0.098 0.000 1.083 79 R CB 0.449 30.759 30.300 0.016 0.000 0.974 79 R HN 0.296 nan 8.270 nan 0.000 0.436 80 A N 1.809 124.768 122.820 0.232 0.000 1.878 80 A HA 0.143 4.463 4.320 -0.000 0.000 0.201 80 A C 0.320 178.009 177.584 0.175 0.000 1.684 80 A CA 0.288 52.428 52.037 0.173 0.000 1.113 80 A CB -0.431 18.631 19.000 0.103 0.000 1.131 80 A HN 0.755 nan 8.150 nan 0.000 0.472 81 T N 0.681 115.347 114.554 0.187 0.000 2.576 81 T HA 0.231 4.581 4.350 -0.000 0.000 0.351 81 T C 0.582 175.223 174.700 -0.098 0.000 1.066 81 T CA 0.544 62.644 62.100 0.001 0.000 1.046 81 T CB -0.418 68.361 68.868 -0.149 0.000 0.999 81 T HN 0.268 nan 8.240 nan 0.000 0.544 82 T N 3.031 117.445 114.554 -0.233 0.000 2.932 82 T HA 0.198 4.548 4.350 -0.000 0.000 0.312 82 T C -1.519 172.979 174.700 -0.337 0.000 1.071 82 T CA -0.741 61.244 62.100 -0.192 0.000 1.128 82 T CB 0.567 69.339 68.868 -0.159 0.000 0.984 82 T HN 0.461 nan 8.240 nan 0.000 0.549 83 P HA 0.146 nan 4.420 nan 0.000 0.251 83 P C -0.453 176.969 177.300 0.203 0.000 1.223 83 P CA 0.409 63.645 63.100 0.226 0.000 0.796 83 P CB 0.241 32.198 31.700 0.428 0.000 1.068 84 Y N -0.832 119.394 120.300 -0.124 0.000 2.480 84 Y HA 0.489 5.039 4.550 -0.000 0.000 0.323 84 Y C 0.855 176.683 175.900 -0.120 0.000 1.267 84 Y CA -1.765 56.289 58.100 -0.076 0.000 1.336 84 Y CB 0.250 38.683 38.460 -0.046 0.000 1.361 84 Y HN -0.272 nan 8.280 nan 0.000 0.518 85 M N 1.891 121.540 119.600 0.080 0.000 2.149 85 M HA 0.276 4.756 4.480 -0.000 0.000 0.342 85 M C -0.346 175.988 176.300 0.056 0.000 1.068 85 M CA -0.720 54.596 55.300 0.026 0.000 0.991 85 M CB 0.789 33.402 32.600 0.021 0.000 1.596 85 M HN 0.844 nan 8.290 nan 0.000 0.439 86 T N 2.377 116.957 114.554 0.043 0.000 2.928 86 T HA 0.134 4.484 4.350 -0.000 0.000 0.305 86 T C 1.131 175.911 174.700 0.134 0.000 1.035 86 T CA -0.110 62.052 62.100 0.102 0.000 1.145 86 T CB 0.632 69.561 68.868 0.102 0.000 0.963 86 T HN 0.925 nan 8.240 nan 0.000 0.545 87 K N 2.410 122.897 120.400 0.145 0.000 2.127 87 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 87 K C 1.346 177.928 176.600 -0.030 0.000 1.047 87 K CA 1.793 58.094 56.287 0.023 0.000 0.927 87 K CB -0.794 31.667 32.500 -0.065 0.000 0.716 87 K HN 0.720 nan 8.250 nan 0.000 0.450 88 Y N 2.154 122.453 120.300 -0.002 0.000 2.274 88 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 88 Y C 2.228 178.128 175.900 0.001 0.000 1.145 88 Y CA 1.190 59.289 58.100 -0.001 0.000 1.203 88 Y CB -0.357 38.101 38.460 -0.003 0.000 0.984 88 Y HN 0.235 nan 8.280 nan 0.000 0.533 89 E N 0.190 120.483 120.200 0.155 0.000 2.006 89 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 89 E C 2.281 178.912 176.600 0.052 0.000 0.993 89 E CA 1.160 57.612 56.400 0.086 0.000 0.808 89 E CB -0.276 29.458 29.700 0.057 0.000 0.764 89 E HN 0.413 nan 8.360 nan 0.000 0.449 90 R N 1.524 122.046 120.500 0.037 0.000 2.143 90 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 90 R C 2.319 178.622 176.300 0.006 0.000 1.126 90 R CA 2.197 58.308 56.100 0.018 0.000 0.927 90 R CB -0.783 29.522 30.300 0.009 0.000 0.860 90 R HN 0.147 nan 8.270 nan 0.000 0.433 91 A N 0.737 123.546 122.820 -0.019 0.000 1.927 91 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 91 A C 2.375 179.953 177.584 -0.010 0.000 1.185 91 A CA 2.051 54.068 52.037 -0.034 0.000 0.639 91 A CB -0.795 18.152 19.000 -0.089 0.000 0.820 91 A HN 0.616 nan 8.150 nan 0.000 0.451 92 R N -0.475 120.032 120.500 0.012 0.000 2.062 92 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 92 R C 1.977 178.291 176.300 0.023 0.000 1.128 92 R CA 1.390 57.504 56.100 0.023 0.000 0.960 92 R CB -0.414 29.911 30.300 0.042 0.000 0.855 92 R HN 0.530 nan 8.270 nan 0.000 0.432 93 I N 1.017 121.603 120.570 0.028 0.000 2.039 93 I HA -0.390 3.780 4.170 -0.000 0.000 0.233 93 I C 2.323 178.454 176.117 0.024 0.000 1.040 93 I CA 1.620 62.937 61.300 0.029 0.000 1.308 93 I CB -0.525 37.493 38.000 0.031 0.000 1.035 93 I HN 0.246 nan 8.210 nan 0.000 0.392 94 L N 0.411 121.645 121.223 0.018 0.000 2.040 94 L HA -0.327 4.013 4.340 -0.000 0.000 0.228 94 L C 2.590 179.468 176.870 0.013 0.000 1.092 94 L CA 2.093 56.941 54.840 0.014 0.000 0.805 94 L CB -1.480 40.582 42.059 0.004 0.000 0.905 94 L HN 0.507 nan 8.230 nan 0.000 0.443 95 G N -1.643 107.162 108.800 0.008 0.000 2.545 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 95 G C 1.453 176.361 174.900 0.014 0.000 1.218 95 G CA 1.388 46.493 45.100 0.007 0.000 0.787 95 G HN 0.322 nan 8.290 nan 0.000 0.571 96 T N 0.361 114.926 114.554 0.018 0.000 2.649 96 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 96 T C 2.442 177.159 174.700 0.028 0.000 1.036 96 T CA 1.994 64.108 62.100 0.023 0.000 1.157 96 T CB -0.166 68.718 68.868 0.027 0.000 0.861 96 T HN 0.261 nan 8.240 nan 0.000 0.445 97 R N 1.392 121.912 120.500 0.032 0.000 2.075 97 R HA 0.108 4.448 4.340 -0.000 0.000 0.230 97 R C 2.525 178.844 176.300 0.032 0.000 1.140 97 R CA 2.047 58.172 56.100 0.042 0.000 0.928 97 R CB -1.373 28.957 30.300 0.051 0.000 0.834 97 R HN 0.311 nan 8.270 nan 0.000 0.429 98 A N 1.212 124.046 122.820 0.023 0.000 1.909 98 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 98 A C 2.142 179.732 177.584 0.010 0.000 1.223 98 A CA 2.177 54.222 52.037 0.014 0.000 0.658 98 A CB -1.204 17.801 19.000 0.009 0.000 0.831 98 A HN 0.468 nan 8.150 nan 0.000 0.462 99 L N -0.220 121.010 121.223 0.012 0.000 1.997 99 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 99 L C 2.450 179.326 176.870 0.010 0.000 1.074 99 L CA 2.830 57.675 54.840 0.010 0.000 0.763 99 L CB -1.082 40.983 42.059 0.011 0.000 0.890 99 L HN 0.581 nan 8.230 nan 0.000 0.434 100 Q N -0.435 119.375 119.800 0.017 0.000 2.061 100 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 100 Q C 2.373 178.377 176.000 0.008 0.000 0.984 100 Q CA 2.185 57.999 55.803 0.019 0.000 0.846 100 Q CB -0.341 28.418 28.738 0.036 0.000 0.902 100 Q HN 0.629 nan 8.270 nan 0.000 0.421 101 I N 1.047 121.621 120.570 0.006 0.000 2.118 101 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 101 I C 2.573 178.681 176.117 -0.015 0.000 1.070 101 I CA 1.649 62.942 61.300 -0.011 0.000 1.327 101 I CB -0.463 37.532 38.000 -0.008 0.000 1.034 101 I HN 0.267 nan 8.210 nan 0.000 0.405 102 S N 0.185 115.880 115.700 -0.008 0.000 2.547 102 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 102 S C 1.717 176.313 174.600 -0.008 0.000 0.980 102 S CA 0.614 58.808 58.200 -0.009 0.000 0.941 102 S CB -0.166 63.031 63.200 -0.005 0.000 0.763 102 S HN 0.332 nan 8.310 nan 0.000 0.532 103 M N 1.516 121.113 119.600 -0.006 0.000 2.563 103 M HA 0.207 4.687 4.480 -0.000 0.000 0.231 103 M C -0.127 176.167 176.300 -0.010 0.000 1.136 103 M CA 0.246 55.544 55.300 -0.004 0.000 1.026 103 M CB -1.078 31.523 32.600 0.002 0.000 1.597 103 M HN 0.307 nan 8.290 nan 0.000 0.495 104 N N 1.092 119.782 118.700 -0.017 0.000 2.765 104 N HA -0.106 4.634 4.740 -0.000 0.000 0.254 104 N C -0.727 174.763 175.510 -0.034 0.000 1.094 104 N CA 0.723 53.757 53.050 -0.027 0.000 0.680 104 N CB -1.026 37.448 38.487 -0.021 0.000 0.902 104 N HN 0.445 nan 8.380 nan 0.000 0.557 105 A N 0.512 123.307 122.820 -0.043 0.000 2.337 105 A HA 0.820 5.140 4.320 -0.000 0.000 0.331 105 A C -2.200 175.308 177.584 -0.127 0.000 1.137 105 A CA -1.374 50.632 52.037 -0.053 0.000 0.807 105 A CB 0.913 19.904 19.000 -0.016 0.000 1.250 105 A HN 0.024 nan 8.150 nan 0.000 0.468 106 P HA 0.232 nan 4.420 nan 0.000 0.264 106 P C -0.936 175.961 177.300 -0.672 0.000 1.183 106 P CA 0.155 63.015 63.100 -0.401 0.000 0.763 106 P CB 0.483 31.936 31.700 -0.411 0.000 0.807 107 V N 4.800 124.347 119.914 -0.610 0.000 2.349 107 V HA 0.177 4.297 4.120 -0.000 0.000 0.284 107 V C 0.318 176.121 176.094 -0.485 0.000 1.014 107 V CA -0.279 61.722 62.300 -0.499 0.000 0.826 107 V CB 0.526 32.227 31.823 -0.202 0.000 1.009 107 V HN 0.427 nan 8.190 nan 0.000 0.431 108 F N 3.611 123.561 119.950 -0.000 0.000 2.772 108 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 108 F C 0.592 176.392 175.800 -0.001 0.000 1.225 108 F CA 0.123 58.122 58.000 -0.000 0.000 1.429 108 F CB -0.398 38.602 39.000 -0.000 0.000 1.104 108 F HN 0.239 nan 8.300 nan 0.000 0.550 109 V N -1.466 118.492 119.914 0.075 0.000 3.078 109 V HA 0.202 4.322 4.120 -0.000 0.000 0.311 109 V C -0.488 175.616 176.094 0.015 0.000 1.138 109 V CA -1.454 60.880 62.300 0.057 0.000 1.007 109 V CB 2.272 34.131 31.823 0.061 0.000 1.045 109 V HN -0.178 nan 8.190 nan 0.000 0.432 110 D N 2.595 123.005 120.400 0.016 0.000 2.346 110 D HA 0.253 4.893 4.640 -0.000 0.000 0.260 110 D C -0.379 175.921 176.300 -0.000 0.000 1.252 110 D CA -0.021 53.982 54.000 0.004 0.000 0.895 110 D CB 1.160 41.964 40.800 0.007 0.000 1.097 110 D HN 0.212 nan 8.370 nan 0.000 0.489 111 L N 2.841 124.059 121.223 -0.009 0.000 2.565 111 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 111 L C 1.626 178.492 176.870 -0.005 0.000 1.137 111 L CA 0.362 55.197 54.840 -0.008 0.000 0.915 111 L CB -0.116 41.934 42.059 -0.015 0.000 1.232 111 L HN 0.297 nan 8.230 nan 0.000 0.473 112 E N 3.004 123.203 120.200 -0.002 0.000 2.381 112 E HA 0.086 4.436 4.350 -0.000 0.000 0.198 112 E C 1.014 177.613 176.600 -0.003 0.000 1.204 112 E CA 0.448 56.847 56.400 -0.001 0.000 0.998 112 E CB -0.221 29.480 29.700 0.001 0.000 1.080 112 E HN 0.931 nan 8.360 nan 0.000 0.481 113 G N 1.255 110.052 108.800 -0.005 0.000 2.173 113 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.174 113 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.174 113 G C -0.382 174.514 174.900 -0.006 0.000 1.025 113 G CA -0.590 44.507 45.100 -0.006 0.000 0.706 113 G HN 0.138 nan 8.290 nan 0.000 0.499 114 E N 0.386 120.583 120.200 -0.006 0.000 2.216 114 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 114 E C 1.196 177.791 176.600 -0.009 0.000 0.997 114 E CA 0.229 56.625 56.400 -0.006 0.000 0.817 114 E CB 1.463 31.160 29.700 -0.004 0.000 1.096 114 E HN 0.471 nan 8.360 nan 0.000 0.393 115 T N -1.967 112.582 114.554 -0.008 0.000 3.040 115 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 115 T C 0.097 174.792 174.700 -0.008 0.000 1.005 115 T CA -0.419 61.676 62.100 -0.009 0.000 0.906 115 T CB 0.311 69.174 68.868 -0.008 0.000 1.082 115 T HN 0.143 nan 8.240 nan 0.000 0.531 116 D N 2.739 123.135 120.400 -0.007 0.000 2.349 116 D HA 0.287 4.927 4.640 -0.000 0.000 0.232 116 D C -1.444 174.853 176.300 -0.004 0.000 1.071 116 D CA -2.382 51.614 54.000 -0.005 0.000 0.832 116 D CB 2.577 43.375 40.800 -0.004 0.000 1.086 116 D HN -0.055 nan 8.370 nan 0.000 0.504 117 P HA -0.225 nan 4.420 nan 0.000 0.217 117 P C 1.634 178.935 177.300 0.002 0.000 1.151 117 P CA 0.654 63.752 63.100 -0.003 0.000 0.849 117 P CB 0.564 32.263 31.700 -0.003 0.000 0.787 118 L N 0.171 121.395 121.223 0.001 0.000 1.973 118 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 118 L C 2.915 179.787 176.870 0.004 0.000 1.073 118 L CA 1.853 56.695 54.840 0.003 0.000 0.746 118 L CB -1.542 40.517 42.059 -0.001 0.000 0.891 118 L HN -0.274 nan 8.230 nan 0.000 0.433 119 R N -0.341 120.160 120.500 0.001 0.000 2.140 119 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 119 R C 2.231 178.534 176.300 0.005 0.000 1.150 119 R CA 2.595 58.696 56.100 0.002 0.000 0.966 119 R CB -0.576 29.724 30.300 -0.000 0.000 0.869 119 R HN 0.576 nan 8.270 nan 0.000 0.445 120 I N -0.338 120.234 120.570 0.004 0.000 2.179 120 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 120 I C 2.484 178.612 176.117 0.018 0.000 1.088 120 I CA 1.276 62.581 61.300 0.007 0.000 1.357 120 I CB -0.505 37.495 38.000 -0.000 0.000 1.051 120 I HN 0.299 nan 8.210 nan 0.000 0.409 121 A N 1.053 123.884 122.820 0.019 0.000 1.883 121 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 121 A C 2.405 180.005 177.584 0.026 0.000 1.186 121 A CA 1.670 53.724 52.037 0.029 0.000 0.624 121 A CB -0.631 18.384 19.000 0.025 0.000 0.822 121 A HN 0.339 nan 8.150 nan 0.000 0.444 122 M N -0.702 118.908 119.600 0.017 0.000 2.202 122 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 122 M C 2.240 178.550 176.300 0.016 0.000 1.063 122 M CA 2.174 57.481 55.300 0.013 0.000 1.097 122 M CB -0.519 32.085 32.600 0.007 0.000 1.382 122 M HN 0.607 nan 8.290 nan 0.000 0.413 123 K N 0.905 121.316 120.400 0.018 0.000 2.021 123 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 123 K C 1.672 178.291 176.600 0.031 0.000 1.047 123 K CA 1.221 57.520 56.287 0.021 0.000 0.943 123 K CB -0.112 32.399 32.500 0.018 0.000 0.725 123 K HN 0.218 nan 8.250 nan 0.000 0.439 124 E N 0.307 120.533 120.200 0.044 0.000 2.301 124 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 124 E C 1.841 178.472 176.600 0.052 0.000 1.017 124 E CA 1.259 57.701 56.400 0.069 0.000 0.831 124 E CB -0.036 29.721 29.700 0.095 0.000 0.742 124 E HN 0.299 nan 8.360 nan 0.000 0.491 125 L N -0.598 120.647 121.223 0.035 0.000 2.253 125 L HA 0.143 4.483 4.340 -0.000 0.000 0.205 125 L C 1.902 178.781 176.870 0.016 0.000 1.078 125 L CA 1.316 56.171 54.840 0.024 0.000 0.805 125 L CB -0.016 42.055 42.059 0.020 0.000 0.963 125 L HN -0.063 nan 8.230 nan 0.000 0.459 126 A N -1.010 121.818 122.820 0.015 0.000 2.252 126 A HA 0.044 4.364 4.320 -0.000 0.000 0.207 126 A C 1.505 179.095 177.584 0.009 0.000 1.194 126 A CA 0.762 52.805 52.037 0.009 0.000 0.809 126 A CB -0.470 18.534 19.000 0.008 0.000 0.814 126 A HN 0.621 nan 8.150 nan 0.000 0.482 127 E N -0.743 119.466 120.200 0.015 0.000 2.676 127 E HA 0.102 4.452 4.350 -0.000 0.000 0.222 127 E C -0.568 176.039 176.600 0.011 0.000 0.968 127 E CA -0.399 56.010 56.400 0.015 0.000 1.090 127 E CB 0.224 29.939 29.700 0.025 0.000 1.066 127 E HN 0.454 nan 8.360 nan 0.000 0.496 128 K N 1.755 122.161 120.400 0.010 0.000 3.311 128 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 128 K C -0.484 176.113 176.600 -0.006 0.000 0.927 128 K CA 0.701 56.990 56.287 0.002 0.000 0.706 128 K CB -0.836 31.661 32.500 -0.004 0.000 1.418 128 K HN 0.090 nan 8.250 nan 0.000 0.459 129 K N 1.071 121.476 120.400 0.008 0.000 3.122 129 K HA 0.285 4.605 4.320 -0.000 0.000 0.193 129 K C -0.401 176.190 176.600 -0.015 0.000 1.141 129 K CA -0.195 56.086 56.287 -0.010 0.000 0.975 129 K CB 0.481 33.007 32.500 0.044 0.000 1.173 129 K HN 0.192 nan 8.250 nan 0.000 0.546 130 I N 2.557 123.104 120.570 -0.038 0.000 2.420 130 I HA 0.180 4.350 4.170 -0.000 0.000 0.282 130 I C -1.536 174.527 176.117 -0.089 0.000 1.019 130 I CA -2.228 59.058 61.300 -0.025 0.000 1.130 130 I CB 1.641 39.655 38.000 0.024 0.000 1.262 130 I HN 0.008 nan 8.210 nan 0.000 0.454 131 P HA -0.100 nan 4.420 nan 0.000 0.245 131 P C -0.049 177.203 177.300 -0.081 0.000 1.203 131 P CA 0.904 63.889 63.100 -0.191 0.000 0.754 131 P CB -0.055 31.471 31.700 -0.290 0.000 0.896 132 L N -0.641 120.559 121.223 -0.038 0.000 2.360 132 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 132 L C 0.284 177.156 176.870 0.003 0.000 1.057 132 L CA -1.129 53.706 54.840 -0.008 0.000 0.803 132 L CB 1.922 43.990 42.059 0.014 0.000 1.207 132 L HN -0.361 nan 8.230 nan 0.000 0.445 133 V N 3.308 123.227 119.914 0.009 0.000 2.443 133 V HA 0.362 4.482 4.120 -0.000 0.000 0.293 133 V C 0.084 176.203 176.094 0.041 0.000 1.021 133 V CA -0.386 61.928 62.300 0.024 0.000 0.848 133 V CB 1.900 33.717 31.823 -0.010 0.000 0.998 133 V HN 0.497 nan 8.190 nan 0.000 0.424 134 I N 4.811 125.433 120.570 0.087 0.000 2.471 134 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 134 I C 0.626 176.803 176.117 0.100 0.000 1.079 134 I CA -0.036 61.320 61.300 0.093 0.000 1.398 134 I CB 0.643 38.706 38.000 0.104 0.000 1.403 134 I HN 0.560 nan 8.210 nan 0.000 0.530 135 R N 7.118 127.654 120.500 0.060 0.000 2.215 135 R HA 0.373 4.713 4.340 -0.000 0.000 0.336 135 R C -0.708 175.657 176.300 0.108 0.000 0.996 135 R CA -0.630 55.455 56.100 -0.025 0.000 0.847 135 R CB 0.599 30.774 30.300 -0.209 0.000 1.127 135 R HN 0.556 nan 8.270 nan 0.000 0.465 136 R N 3.839 124.418 120.500 0.132 0.000 2.202 136 R HA 0.168 4.508 4.340 -0.000 0.000 0.334 136 R C -0.953 175.464 176.300 0.194 0.000 1.036 136 R CA -0.350 55.852 56.100 0.171 0.000 0.878 136 R CB 0.704 31.056 30.300 0.087 0.000 1.067 136 R HN 0.465 nan 8.270 nan 0.000 0.457 137 Y N 2.633 123.018 120.300 0.141 0.000 2.310 137 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 137 Y C 0.443 176.399 175.900 0.093 0.000 1.151 137 Y CA -0.469 57.730 58.100 0.165 0.000 1.195 137 Y CB 0.931 39.472 38.460 0.135 0.000 1.210 137 Y HN 0.299 nan 8.280 nan 0.000 0.483 138 L N 5.606 126.945 121.223 0.194 0.000 2.317 138 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 138 L C -1.269 175.658 176.870 0.095 0.000 1.024 138 L CA -1.977 52.927 54.840 0.107 0.000 0.810 138 L CB 1.844 43.935 42.059 0.053 0.000 1.240 138 L HN 0.459 nan 8.230 nan 0.000 0.427 139 P HA -0.302 nan 4.420 nan 0.000 0.226 139 P C 0.642 177.968 177.300 0.043 0.000 1.154 139 P CA 1.958 65.086 63.100 0.046 0.000 0.901 139 P CB -0.024 31.690 31.700 0.024 0.000 0.788 140 D N -1.814 118.605 120.400 0.032 0.000 2.349 140 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 140 D C 1.549 177.862 176.300 0.021 0.000 1.029 140 D CA 1.064 55.075 54.000 0.018 0.000 0.879 140 D CB -0.325 40.474 40.800 -0.001 0.000 0.906 140 D HN 0.376 nan 8.370 nan 0.000 0.528 141 G N 0.492 109.326 108.800 0.057 0.000 2.349 141 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.213 141 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.213 141 G C 0.438 175.336 174.900 -0.004 0.000 1.044 141 G CA 0.256 45.405 45.100 0.081 0.000 0.633 141 G HN 0.740 nan 8.290 nan 0.000 0.506 142 S N 1.179 116.806 115.700 -0.121 0.000 2.585 142 S HA 0.694 5.164 4.470 -0.000 0.000 0.273 142 S C -0.032 174.396 174.600 -0.286 0.000 1.339 142 S CA 0.417 58.409 58.200 -0.347 0.000 1.028 142 S CB 1.038 64.083 63.200 -0.257 0.000 0.906 142 S HN 1.634 nan 8.310 nan 0.000 0.528 143 F N -1.708 118.133 119.950 -0.182 0.000 2.620 143 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 143 F C -0.575 175.169 175.800 -0.094 0.000 1.069 143 F CA -1.698 56.155 58.000 -0.244 0.000 0.953 143 F CB 0.936 39.552 39.000 -0.640 0.000 1.322 143 F HN 0.586 nan 8.300 nan 0.000 0.479 144 E N 0.974 121.394 120.200 0.366 0.000 2.218 144 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 144 E C -1.631 175.197 176.600 0.379 0.000 0.879 144 E CA -0.866 55.757 56.400 0.373 0.000 0.762 144 E CB 1.981 31.962 29.700 0.467 0.000 1.166 144 E HN 0.484 nan 8.360 nan 0.000 0.415 145 D N 2.423 122.947 120.400 0.205 0.000 2.249 145 D HA 0.229 4.869 4.640 -0.000 0.000 0.246 145 D C -0.951 175.409 176.300 0.100 0.000 1.114 145 D CA 0.030 54.097 54.000 0.111 0.000 0.854 145 D CB 0.659 41.428 40.800 -0.053 0.000 1.132 145 D HN 0.241 nan 8.370 nan 0.000 0.461 146 W N 1.214 122.503 121.300 -0.019 0.000 2.739 146 W HA 0.251 4.911 4.660 0.000 0.000 0.331 146 W C 0.219 176.728 176.519 -0.017 0.000 1.049 146 W CA -0.750 56.590 57.345 -0.008 0.000 1.234 146 W CB 1.195 30.662 29.460 0.011 0.000 1.404 146 W HN 0.141 nan 8.180 nan 0.000 0.477 147 S N 0.103 115.891 115.700 0.147 0.000 2.616 147 S HA 0.372 4.842 4.470 -0.000 0.000 0.277 147 S C 0.546 175.205 174.600 0.099 0.000 1.234 147 S CA -0.764 57.481 58.200 0.075 0.000 1.028 147 S CB 1.360 64.562 63.200 0.003 0.000 0.988 147 S HN 0.449 nan 8.310 nan 0.000 0.522 148 V N -0.169 119.779 119.914 0.057 0.000 3.141 148 V HA -0.034 4.086 4.120 -0.000 0.000 0.265 148 V C 2.245 178.356 176.094 0.029 0.000 1.126 148 V CA 1.499 63.828 62.300 0.048 0.000 1.141 148 V CB -1.575 30.265 31.823 0.028 0.000 0.743 148 V HN 1.016 nan 8.190 nan 0.000 0.492 149 E N 0.942 121.150 120.200 0.014 0.000 2.072 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 149 E C 2.125 178.731 176.600 0.011 0.000 0.982 149 E CA 1.409 57.807 56.400 -0.003 0.000 0.803 149 E CB 0.074 29.759 29.700 -0.024 0.000 0.755 149 E HN 0.785 nan 8.360 nan 0.000 0.453 150 E N 0.580 120.801 120.200 0.034 0.000 2.004 150 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 150 E C 0.449 177.110 176.600 0.103 0.000 0.987 150 E CA 0.085 56.521 56.400 0.060 0.000 0.822 150 E CB -0.231 29.511 29.700 0.070 0.000 0.779 150 E HN 0.153 nan 8.360 nan 0.000 0.458 151 L N 2.514 123.852 121.223 0.192 0.000 2.972 151 L HA -0.177 4.163 4.340 -0.000 0.000 0.312 151 L C 0.089 176.965 176.870 0.010 0.000 1.169 151 L CA 0.236 55.166 54.840 0.150 0.000 0.873 151 L CB -0.422 41.712 42.059 0.125 0.000 1.237 151 L HN 0.215 nan 8.230 nan 0.000 0.510 152 I N 4.601 125.111 120.570 -0.100 0.000 2.379 152 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 152 I C 0.096 176.084 176.117 -0.216 0.000 1.063 152 I CA -0.373 60.778 61.300 -0.247 0.000 1.351 152 I CB 0.796 38.449 38.000 -0.578 0.000 1.410 152 I HN 0.268 nan 8.210 nan 0.000 0.505 153 V N 4.854 124.698 119.914 -0.117 0.000 2.284 153 V HA 0.148 4.268 4.120 -0.000 0.000 0.260 153 V C 0.397 176.465 176.094 -0.044 0.000 1.084 153 V CA -0.432 61.834 62.300 -0.056 0.000 0.894 153 V CB 0.643 32.452 31.823 -0.023 0.000 1.119 153 V HN 0.713 nan 8.190 nan 0.000 0.484 154 D N 3.561 123.950 120.400 -0.018 0.000 2.435 154 D HA 0.205 4.845 4.640 -0.000 0.000 0.257 154 D C 0.960 177.286 176.300 0.043 0.000 1.290 154 D CA 0.333 54.350 54.000 0.029 0.000 0.994 154 D CB 0.163 41.036 40.800 0.122 0.000 1.014 154 D HN 0.392 nan 8.370 nan 0.000 0.378 155 L N 0.000 121.265 121.223 0.070 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.870 54.840 0.050 0.000 0.813 155 L CB 0.000 42.078 42.059 0.032 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502