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 2wdg_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 2.176 122.735 120.570 -0.018 0.000 2.307 3 I HA 0.449 4.619 4.170 0.000 0.000 0.289 3 I C 0.277 176.389 176.117 -0.007 0.000 1.021 3 I CA -0.460 60.834 61.300 -0.009 0.000 1.224 3 I CB 0.120 38.115 38.000 -0.009 0.000 1.376 3 I HN 0.332 nan 8.210 nan 0.000 0.470 4 T N 2.638 117.190 114.554 -0.004 0.000 2.926 4 T HA 0.178 4.528 4.350 0.000 0.000 0.307 4 T C 1.245 175.945 174.700 -0.000 0.000 1.059 4 T CA -0.502 61.597 62.100 -0.002 0.000 1.122 4 T CB 1.044 69.911 68.868 -0.001 0.000 0.972 4 T HN 0.809 nan 8.240 nan 0.000 0.545 5 K N 1.145 121.544 120.400 -0.001 0.000 2.360 5 K HA -0.177 4.143 4.320 0.000 0.000 0.201 5 K C 1.234 177.836 176.600 0.004 0.000 1.046 5 K CA 1.377 57.664 56.287 0.001 0.000 0.940 5 K CB -0.111 32.389 32.500 0.000 0.000 0.748 5 K HN 0.615 nan 8.250 nan 0.000 0.465 6 E N 1.823 122.025 120.200 0.004 0.000 2.021 6 E HA -0.082 4.268 4.350 0.000 0.000 0.189 6 E C 1.848 178.453 176.600 0.008 0.000 0.980 6 E CA 1.205 57.608 56.400 0.005 0.000 0.803 6 E CB -0.105 29.597 29.700 0.003 0.000 0.766 6 E HN 0.382 nan 8.360 nan 0.000 0.449 7 E N 0.950 121.155 120.200 0.009 0.000 2.086 7 E HA -0.289 4.061 4.350 0.000 0.000 0.200 7 E C 2.028 178.640 176.600 0.021 0.000 1.012 7 E CA 1.470 57.879 56.400 0.014 0.000 0.812 7 E CB -0.118 29.590 29.700 0.012 0.000 0.743 7 E HN 0.075 nan 8.360 nan 0.000 0.453 8 K N 0.438 120.848 120.400 0.016 0.000 2.020 8 K HA -0.248 4.072 4.320 0.000 0.000 0.212 8 K C 2.343 178.958 176.600 0.025 0.000 1.050 8 K CA 1.542 57.840 56.287 0.019 0.000 0.929 8 K CB 0.106 32.612 32.500 0.009 0.000 0.714 8 K HN -0.001 nan 8.250 nan 0.000 0.443 9 Q N 1.017 120.827 119.800 0.017 0.000 2.002 9 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 9 Q C 1.992 178.003 176.000 0.018 0.000 0.988 9 Q CA 2.272 58.084 55.803 0.015 0.000 0.843 9 Q CB -0.453 28.290 28.738 0.008 0.000 0.908 9 Q HN 0.451 nan 8.270 nan 0.000 0.420 10 K N 0.146 120.555 120.400 0.015 0.000 2.228 10 K HA -0.122 4.198 4.320 0.000 0.000 0.205 10 K C 1.843 178.457 176.600 0.023 0.000 1.045 10 K CA 1.670 57.962 56.287 0.009 0.000 0.931 10 K CB -0.640 31.864 32.500 0.007 0.000 0.727 10 K HN 0.017 nan 8.250 nan 0.000 0.458 11 V N 1.414 121.365 119.914 0.062 0.000 2.273 11 V HA -0.147 3.973 4.120 0.000 0.000 0.242 11 V C 2.376 178.581 176.094 0.185 0.000 1.035 11 V CA 1.715 64.103 62.300 0.147 0.000 1.013 11 V CB -0.456 31.453 31.823 0.143 0.000 0.652 11 V HN 0.307 nan 8.190 nan 0.000 0.452 12 I N 0.213 120.850 120.570 0.113 0.000 2.113 12 I HA -0.386 3.784 4.170 0.000 0.000 0.242 12 I C 2.383 178.533 176.117 0.054 0.000 1.064 12 I CA 1.918 63.272 61.300 0.088 0.000 1.320 12 I CB -0.571 37.448 38.000 0.032 0.000 1.028 12 I HN 0.388 nan 8.210 nan 0.000 0.406 13 Q N 0.042 119.849 119.800 0.011 0.000 2.515 13 Q HA -0.162 4.178 4.340 0.000 0.000 0.214 13 Q C 1.463 177.418 176.000 -0.075 0.000 0.971 13 Q CA 0.450 56.236 55.803 -0.030 0.000 0.952 13 Q CB 0.029 28.752 28.738 -0.025 0.000 0.999 13 Q HN 0.367 nan 8.270 nan 0.000 0.524 14 E N -0.822 119.319 120.200 -0.098 0.000 2.473 14 E HA 0.036 4.386 4.350 0.000 0.000 0.204 14 E C 0.226 176.450 176.600 -0.627 0.000 0.994 14 E CA 0.455 56.654 56.400 -0.335 0.000 0.945 14 E CB 0.359 29.833 29.700 -0.375 0.000 0.990 14 E HN 0.280 nan 8.360 nan 0.000 0.493 15 F N -0.421 119.500 119.950 -0.048 0.000 2.831 15 F HA 0.522 5.048 4.527 -0.000 0.000 0.334 15 F C 0.992 176.746 175.800 -0.077 0.000 1.071 15 F CA -0.064 57.905 58.000 -0.051 0.000 1.172 15 F CB 0.041 39.016 39.000 -0.042 0.000 1.054 15 F HN -0.013 nan 8.300 nan 0.000 0.572 16 A N 1.049 123.880 122.820 0.018 0.000 2.567 16 A HA 0.100 4.420 4.320 0.000 0.000 0.236 16 A C 1.382 178.881 177.584 -0.142 0.000 1.088 16 A CA -0.002 51.958 52.037 -0.128 0.000 0.776 16 A CB 0.365 19.226 19.000 -0.232 0.000 1.033 16 A HN 0.259 nan 8.150 nan 0.000 0.513 17 R N -0.384 119.959 120.500 -0.261 0.000 2.317 17 R HA 0.228 4.568 4.340 0.000 0.000 0.208 17 R C -0.904 175.436 176.300 0.067 0.000 0.914 17 R CA 0.442 56.500 56.100 -0.070 0.000 1.060 17 R CB -0.781 29.549 30.300 0.050 0.000 1.015 17 R HN 0.782 nan 8.270 nan 0.000 0.498 18 F N -3.429 116.537 119.950 0.026 0.000 2.804 18 F HA 0.353 4.880 4.527 0.000 0.000 0.320 18 F C -3.194 172.615 175.800 0.016 0.000 1.135 18 F CA -3.077 54.933 58.000 0.017 0.000 0.947 18 F CB 0.192 39.202 39.000 0.018 0.000 1.260 18 F HN -0.285 nan 8.300 nan 0.000 0.447 19 P HA 0.369 nan 4.420 nan 0.000 0.256 19 P C 0.682 178.135 177.300 0.255 0.000 1.189 19 P CA 1.883 65.080 63.100 0.161 0.000 0.808 19 P CB 0.347 32.124 31.700 0.128 0.000 0.793 20 G N 3.233 112.095 108.800 0.105 0.000 2.905 20 G HA2 -0.188 3.772 3.960 0.000 0.000 0.196 20 G HA3 -0.188 3.772 3.960 0.000 0.000 0.196 20 G C 0.103 175.016 174.900 0.021 0.000 1.044 20 G CA -0.314 44.874 45.100 0.146 0.000 0.778 20 G HN 0.597 nan 8.290 nan 0.000 0.474 21 D N 2.314 122.498 120.400 -0.361 0.000 2.536 21 D HA 0.309 4.949 4.640 0.000 0.000 0.260 21 D C 1.778 177.949 176.300 -0.216 0.000 1.270 21 D CA 1.409 55.084 54.000 -0.542 0.000 0.934 21 D CB 0.668 40.702 40.800 -1.276 0.000 1.129 21 D HN 0.529 nan 8.370 nan 0.000 0.533 22 T N 0.228 114.735 114.554 -0.078 0.000 3.034 22 T HA 0.260 4.610 4.350 0.000 0.000 0.248 22 T C 1.347 176.030 174.700 -0.028 0.000 1.040 22 T CA 0.365 62.442 62.100 -0.038 0.000 1.107 22 T CB 0.070 68.935 68.868 -0.004 0.000 0.932 22 T HN 0.261 nan 8.240 nan 0.000 0.474 23 G N 1.401 110.192 108.800 -0.016 0.000 3.152 23 G HA2 0.419 4.379 3.960 0.000 0.000 0.157 23 G HA3 0.419 4.379 3.960 0.000 0.000 0.157 23 G C 0.154 175.047 174.900 -0.013 0.000 1.786 23 G CA 0.440 45.538 45.100 -0.003 0.000 1.055 23 G HN 1.268 nan 8.290 nan 0.000 0.528 24 S N -3.897 111.809 115.700 0.010 0.000 3.860 24 S HA -0.168 4.302 4.470 0.000 0.000 0.712 24 S C 1.115 175.733 174.600 0.030 0.000 1.287 24 S CA 0.987 59.200 58.200 0.023 0.000 1.330 24 S CB -1.344 61.846 63.200 -0.018 0.000 0.442 24 S HN 0.971 nan 8.310 nan 0.000 0.798 25 T N 2.887 117.481 114.554 0.066 0.000 2.739 25 T HA 0.019 4.369 4.350 0.000 0.000 0.246 25 T C 1.697 176.416 174.700 0.033 0.000 1.058 25 T CA 1.200 63.348 62.100 0.080 0.000 1.184 25 T CB -0.683 68.281 68.868 0.160 0.000 0.887 25 T HN 0.743 nan 8.240 nan 0.000 0.408 26 E N 1.163 121.388 120.200 0.041 0.000 2.172 26 E HA -0.189 4.161 4.350 0.000 0.000 0.213 26 E C 2.333 178.897 176.600 -0.060 0.000 1.051 26 E CA 1.309 57.718 56.400 0.015 0.000 0.860 26 E CB -1.069 28.683 29.700 0.088 0.000 0.755 26 E HN 0.306 nan 8.360 nan 0.000 0.462 27 V N 1.324 121.228 119.914 -0.016 0.000 2.283 27 V HA -0.237 3.883 4.120 0.000 0.000 0.243 27 V C 2.571 178.622 176.094 -0.072 0.000 1.039 27 V CA 1.855 64.135 62.300 -0.033 0.000 1.016 27 V CB -0.596 31.225 31.823 -0.004 0.000 0.650 27 V HN 0.221 nan 8.190 nan 0.000 0.449 28 Q N -0.552 119.222 119.800 -0.043 0.000 2.152 28 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 28 Q C 2.242 178.203 176.000 -0.066 0.000 0.985 28 Q CA 1.979 57.757 55.803 -0.042 0.000 0.863 28 Q CB -0.296 28.430 28.738 -0.021 0.000 0.904 28 Q HN 0.554 nan 8.270 nan 0.000 0.422 29 V N 0.507 120.370 119.914 -0.086 0.000 2.221 29 V HA -0.284 3.836 4.120 0.000 0.000 0.240 29 V C 2.242 178.220 176.094 -0.193 0.000 1.041 29 V CA 1.833 64.065 62.300 -0.112 0.000 0.991 29 V CB -1.185 30.576 31.823 -0.103 0.000 0.634 29 V HN 0.449 nan 8.190 nan 0.000 0.450 30 A N -0.308 122.296 122.820 -0.359 0.000 1.915 30 A HA -0.300 4.020 4.320 0.000 0.000 0.220 30 A C 2.173 179.596 177.584 -0.268 0.000 1.198 30 A CA 2.560 54.280 52.037 -0.529 0.000 0.647 30 A CB -0.888 17.362 19.000 -1.250 0.000 0.825 30 A HN 0.445 nan 8.150 nan 0.000 0.456 31 L N -0.800 120.314 121.223 -0.181 0.000 2.127 31 L HA -0.129 4.211 4.340 0.000 0.000 0.211 31 L C 2.375 179.202 176.870 -0.071 0.000 1.089 31 L CA 1.484 56.273 54.840 -0.086 0.000 0.757 31 L CB -0.335 41.692 42.059 -0.054 0.000 0.899 31 L HN 0.460 nan 8.230 nan 0.000 0.434 32 L N -1.935 119.239 121.223 -0.082 0.000 2.049 32 L HA -0.155 4.185 4.340 0.000 0.000 0.203 32 L C 2.229 179.062 176.870 -0.062 0.000 1.074 32 L CA 1.419 56.223 54.840 -0.060 0.000 0.749 32 L CB -0.731 41.296 42.059 -0.053 0.000 0.907 32 L HN 0.182 nan 8.230 nan 0.000 0.439 33 T N 0.613 115.116 114.554 -0.085 0.000 2.836 33 T HA -0.259 4.091 4.350 0.000 0.000 0.268 33 T C 1.633 176.300 174.700 -0.055 0.000 1.080 33 T CA 1.526 63.579 62.100 -0.077 0.000 1.128 33 T CB -0.260 68.539 68.868 -0.115 0.000 0.839 33 T HN 0.114 nan 8.240 nan 0.000 0.507 34 L N 0.631 121.822 121.223 -0.053 0.000 2.168 34 L HA 0.195 4.535 4.340 0.000 0.000 0.203 34 L C 2.425 179.283 176.870 -0.020 0.000 1.078 34 L CA 1.344 56.168 54.840 -0.027 0.000 0.780 34 L CB -0.283 41.765 42.059 -0.018 0.000 0.939 34 L HN -0.021 nan 8.230 nan 0.000 0.451 35 R N -0.405 120.079 120.500 -0.026 0.000 2.193 35 R HA -0.107 4.233 4.340 0.000 0.000 0.229 35 R C 2.082 178.371 176.300 -0.018 0.000 1.110 35 R CA 1.616 57.703 56.100 -0.022 0.000 0.988 35 R CB -0.478 29.807 30.300 -0.025 0.000 0.871 35 R HN 0.433 nan 8.270 nan 0.000 0.458 36 I N 0.938 121.494 120.570 -0.023 0.000 2.188 36 I HA -0.227 3.943 4.170 0.000 0.000 0.237 36 I C 1.470 177.581 176.117 -0.010 0.000 1.073 36 I CA 1.311 62.598 61.300 -0.022 0.000 1.359 36 I CB -0.442 37.540 38.000 -0.030 0.000 1.083 36 I HN 0.193 nan 8.210 nan 0.000 0.412 37 N N 0.547 119.242 118.700 -0.008 0.000 2.588 37 N HA -0.137 4.603 4.740 0.000 0.000 0.190 37 N C 1.803 177.323 175.510 0.017 0.000 1.094 37 N CA 0.252 53.305 53.050 0.004 0.000 0.921 37 N CB 0.066 38.554 38.487 0.002 0.000 0.959 37 N HN 0.277 nan 8.380 nan 0.000 0.448 38 R N 1.089 121.598 120.500 0.015 0.000 2.052 38 R HA 0.102 4.442 4.340 0.000 0.000 0.224 38 R C 2.269 178.604 176.300 0.058 0.000 1.149 38 R CA 0.435 56.551 56.100 0.027 0.000 0.962 38 R CB -0.889 29.415 30.300 0.006 0.000 0.856 38 R HN 0.242 nan 8.270 nan 0.000 0.433 39 L N 0.723 121.975 121.223 0.048 0.000 2.042 39 L HA -0.217 4.123 4.340 0.000 0.000 0.210 39 L C 2.552 179.472 176.870 0.084 0.000 1.076 39 L CA 1.464 56.357 54.840 0.088 0.000 0.749 39 L CB -0.510 41.573 42.059 0.040 0.000 0.893 39 L HN 0.264 nan 8.230 nan 0.000 0.432 40 S N -0.362 115.361 115.700 0.037 0.000 2.389 40 S HA -0.286 4.184 4.470 0.000 0.000 0.231 40 S C 1.792 176.421 174.600 0.049 0.000 1.052 40 S CA 2.112 60.328 58.200 0.027 0.000 1.053 40 S CB -0.039 63.169 63.200 0.014 0.000 0.886 40 S HN 0.397 nan 8.310 nan 0.000 0.456 41 E N -0.493 119.747 120.200 0.068 0.000 2.122 41 E HA 0.026 4.376 4.350 0.000 0.000 0.190 41 E C 1.833 178.507 176.600 0.124 0.000 0.977 41 E CA 1.088 57.535 56.400 0.078 0.000 0.820 41 E CB -0.425 29.318 29.700 0.072 0.000 0.770 41 E HN 0.756 nan 8.360 nan 0.000 0.462 42 H N 0.269 119.378 119.070 0.065 0.000 2.319 42 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 42 H C 1.737 177.165 175.328 0.166 0.000 1.092 42 H CA 1.796 57.910 56.048 0.110 0.000 1.302 42 H CB -0.295 29.490 29.762 0.038 0.000 1.373 42 H HN 0.127 nan 8.280 nan 0.000 0.497 43 L N -0.036 121.160 121.223 -0.046 0.000 2.201 43 L HA -0.106 4.234 4.340 0.000 0.000 0.212 43 L C 2.610 179.467 176.870 -0.022 0.000 1.105 43 L CA 1.293 56.090 54.840 -0.072 0.000 0.775 43 L CB -0.375 41.716 42.059 0.054 0.000 0.913 43 L HN 0.273 nan 8.230 nan 0.000 0.440 44 K N -0.170 120.236 120.400 0.009 0.000 2.211 44 K HA -0.146 4.174 4.320 0.000 0.000 0.204 44 K C 1.782 178.365 176.600 -0.028 0.000 1.047 44 K CA 1.104 57.395 56.287 0.006 0.000 0.935 44 K CB 0.200 32.712 32.500 0.020 0.000 0.728 44 K HN 0.123 nan 8.250 nan 0.000 0.452 45 V N -0.621 119.265 119.914 -0.047 0.000 2.581 45 V HA -0.042 4.078 4.120 0.000 0.000 0.240 45 V C 0.207 176.129 176.094 -0.287 0.000 1.054 45 V CA 0.831 63.039 62.300 -0.152 0.000 1.076 45 V CB -0.130 31.597 31.823 -0.159 0.000 0.748 45 V HN 0.228 nan 8.190 nan 0.000 0.474 46 H N 1.340 120.275 119.070 -0.225 0.000 2.423 46 H HA 0.241 4.797 4.556 0.000 0.000 0.227 46 H C 1.349 176.548 175.328 -0.217 0.000 1.596 46 H CA -0.362 55.543 56.048 -0.238 0.000 1.207 46 H CB -0.008 29.541 29.762 -0.354 0.000 1.595 46 H HN 0.365 nan 8.280 nan 0.000 0.534 47 K N 0.277 120.639 120.400 -0.062 0.000 2.360 47 K HA -0.091 4.229 4.320 0.000 0.000 0.201 47 K C 0.982 177.502 176.600 -0.133 0.000 1.046 47 K CA 0.751 57.013 56.287 -0.042 0.000 0.945 47 K CB 0.225 32.719 32.500 -0.010 0.000 0.750 47 K HN 0.110 nan 8.250 nan 0.000 0.464 48 K N 1.623 121.921 120.400 -0.169 0.000 2.486 48 K HA -0.039 4.281 4.320 0.000 0.000 0.194 48 K C -0.030 176.289 176.600 -0.467 0.000 1.033 48 K CA 0.464 56.561 56.287 -0.317 0.000 1.004 48 K CB -0.174 32.243 32.500 -0.139 0.000 0.798 48 K HN 0.206 nan 8.250 nan 0.000 0.495 49 D N 0.716 120.962 120.400 -0.256 0.000 2.494 49 D HA 0.003 4.643 4.640 0.000 0.000 0.217 49 D C 0.904 177.185 176.300 -0.031 0.000 1.153 49 D CA 0.006 53.943 54.000 -0.106 0.000 0.954 49 D CB 0.196 40.984 40.800 -0.020 0.000 1.034 49 D HN 0.034 nan 8.370 nan 0.000 0.518 50 H N 2.198 121.353 119.070 0.142 0.000 2.363 50 H HA -0.063 4.493 4.556 0.000 0.000 0.301 50 H C 1.190 176.584 175.328 0.110 0.000 1.074 50 H CA 1.109 57.201 56.048 0.072 0.000 1.354 50 H CB -0.181 29.556 29.762 -0.041 0.000 1.397 50 H HN 0.564 nan 8.280 nan 0.000 0.516 51 H N 0.677 119.854 119.070 0.179 0.000 2.265 51 H HA -0.131 4.425 4.556 -0.000 0.000 0.293 51 H C 2.541 177.950 175.328 0.134 0.000 1.089 51 H CA 1.875 58.000 56.048 0.128 0.000 1.244 51 H CB -0.384 29.428 29.762 0.083 0.000 1.355 51 H HN 0.137 nan 8.280 nan 0.000 0.485 52 S N -0.315 115.546 115.700 0.267 0.000 2.372 52 S HA -0.311 4.159 4.470 0.000 0.000 0.227 52 S C 2.057 176.769 174.600 0.187 0.000 1.044 52 S CA 1.532 59.850 58.200 0.197 0.000 1.050 52 S CB -0.512 62.827 63.200 0.232 0.000 0.901 52 S HN 0.583 nan 8.310 nan 0.000 0.447 53 H N 1.970 121.111 119.070 0.119 0.000 2.325 53 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 53 H C 2.401 177.766 175.328 0.061 0.000 1.106 53 H CA 2.383 58.486 56.048 0.091 0.000 1.247 53 H CB -0.290 29.539 29.762 0.111 0.000 1.359 53 H HN 0.279 nan 8.280 nan 0.000 0.488 54 R N 0.320 120.969 120.500 0.248 0.000 2.136 54 R HA -0.144 4.196 4.340 0.000 0.000 0.242 54 R C 2.784 179.125 176.300 0.068 0.000 1.131 54 R CA 2.334 58.520 56.100 0.144 0.000 0.937 54 R CB -1.316 29.036 30.300 0.088 0.000 0.863 54 R HN 0.418 nan 8.270 nan 0.000 0.435 55 G N 0.810 109.646 108.800 0.060 0.000 2.529 55 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 55 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 55 G C 1.343 176.236 174.900 -0.011 0.000 1.177 55 G CA 1.062 46.178 45.100 0.026 0.000 0.773 55 G HN 0.368 nan 8.290 nan 0.000 0.573 56 L N 0.648 121.842 121.223 -0.048 0.000 2.013 56 L HA -0.046 4.294 4.340 0.000 0.000 0.212 56 L C 2.817 179.626 176.870 -0.103 0.000 1.073 56 L CA 1.533 56.309 54.840 -0.107 0.000 0.753 56 L CB -0.605 41.322 42.059 -0.220 0.000 0.890 56 L HN 0.275 nan 8.230 nan 0.000 0.432 57 L N -1.490 119.672 121.223 -0.102 0.000 2.013 57 L HA -0.300 4.040 4.340 0.000 0.000 0.212 57 L C 2.612 179.472 176.870 -0.017 0.000 1.073 57 L CA 1.953 56.770 54.840 -0.039 0.000 0.753 57 L CB -0.553 41.525 42.059 0.031 0.000 0.890 57 L HN 0.367 nan 8.230 nan 0.000 0.432 58 M N -1.311 118.284 119.600 -0.008 0.000 2.117 58 M HA -0.245 4.235 4.480 0.000 0.000 0.262 58 M C 2.403 178.696 176.300 -0.012 0.000 1.065 58 M CA 1.823 57.121 55.300 -0.004 0.000 1.114 58 M CB -0.425 32.177 32.600 0.003 0.000 1.361 58 M HN 0.280 nan 8.290 nan 0.000 0.408 59 M N -0.254 119.335 119.600 -0.019 0.000 2.086 59 M HA -0.167 4.313 4.480 0.000 0.000 0.261 59 M C 2.224 178.511 176.300 -0.022 0.000 1.067 59 M CA 1.314 56.601 55.300 -0.022 0.000 1.116 59 M CB -0.482 32.101 32.600 -0.028 0.000 1.348 59 M HN 0.104 nan 8.290 nan 0.000 0.407 60 V N 0.263 120.161 119.914 -0.027 0.000 2.343 60 V HA -0.199 3.921 4.120 0.000 0.000 0.247 60 V C 2.546 178.634 176.094 -0.009 0.000 1.051 60 V CA 2.102 64.390 62.300 -0.021 0.000 1.036 60 V CB -1.786 30.022 31.823 -0.026 0.000 0.654 60 V HN 0.637 nan 8.190 nan 0.000 0.451 61 G N -0.484 108.311 108.800 -0.008 0.000 2.587 61 G HA2 -0.416 3.544 3.960 0.000 0.000 0.217 61 G HA3 -0.416 3.544 3.960 0.000 0.000 0.217 61 G C 1.468 176.368 174.900 -0.000 0.000 1.240 61 G CA 1.362 46.461 45.100 -0.001 0.000 0.794 61 G HN 0.508 nan 8.290 nan 0.000 0.580 62 Q N 0.399 120.196 119.800 -0.005 0.000 2.029 62 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 62 Q C 2.518 178.518 176.000 -0.001 0.000 0.999 62 Q CA 2.469 58.269 55.803 -0.006 0.000 0.857 62 Q CB -0.493 28.238 28.738 -0.012 0.000 0.926 62 Q HN 0.532 nan 8.270 nan 0.000 0.415 63 R N -0.320 120.178 120.500 -0.005 0.000 2.139 63 R HA -0.219 4.121 4.340 0.000 0.000 0.243 63 R C 2.409 178.722 176.300 0.021 0.000 1.145 63 R CA 1.762 57.863 56.100 0.000 0.000 0.976 63 R CB -0.239 30.054 30.300 -0.012 0.000 0.866 63 R HN 0.344 nan 8.270 nan 0.000 0.449 64 R N 0.069 120.581 120.500 0.020 0.000 2.061 64 R HA -0.143 4.197 4.340 0.000 0.000 0.230 64 R C 2.129 178.452 176.300 0.038 0.000 1.140 64 R CA 1.697 57.816 56.100 0.031 0.000 0.940 64 R CB -0.127 30.186 30.300 0.021 0.000 0.839 64 R HN 0.070 nan 8.270 nan 0.000 0.429 65 R N 0.511 121.027 120.500 0.027 0.000 2.136 65 R HA -0.188 4.152 4.340 0.000 0.000 0.242 65 R C 2.212 178.550 176.300 0.064 0.000 1.131 65 R CA 1.727 57.846 56.100 0.032 0.000 0.937 65 R CB -1.118 29.189 30.300 0.011 0.000 0.863 65 R HN 0.191 nan 8.270 nan 0.000 0.435 66 L N 0.192 121.452 121.223 0.061 0.000 1.970 66 L HA -0.154 4.186 4.340 0.000 0.000 0.212 66 L C 2.265 179.225 176.870 0.150 0.000 1.071 66 L CA 1.628 56.532 54.840 0.106 0.000 0.751 66 L CB -0.940 41.158 42.059 0.065 0.000 0.889 66 L HN 0.177 nan 8.230 nan 0.000 0.432 67 L N -1.068 120.225 121.223 0.118 0.000 2.261 67 L HA -0.239 4.101 4.340 0.000 0.000 0.216 67 L C 2.760 179.680 176.870 0.084 0.000 1.114 67 L CA 0.971 55.911 54.840 0.168 0.000 0.777 67 L CB -0.331 41.843 42.059 0.191 0.000 0.910 67 L HN 0.308 nan 8.230 nan 0.000 0.440 68 R N -1.179 119.350 120.500 0.048 0.000 2.066 68 R HA -0.186 4.154 4.340 0.000 0.000 0.224 68 R C 2.423 178.714 176.300 -0.014 0.000 1.122 68 R CA 1.119 57.203 56.100 -0.026 0.000 0.974 68 R CB -0.339 29.967 30.300 0.010 0.000 0.871 68 R HN 0.213 nan 8.270 nan 0.000 0.435 69 Y N 1.635 121.908 120.300 -0.045 0.000 2.030 69 Y HA -0.309 4.241 4.550 -0.000 0.000 0.274 69 Y C 2.032 177.909 175.900 -0.038 0.000 1.153 69 Y CA 1.971 60.051 58.100 -0.033 0.000 1.115 69 Y CB -0.850 37.604 38.460 -0.011 0.000 0.969 69 Y HN 0.137 nan 8.280 nan 0.000 0.488 70 L N 0.875 122.041 121.223 -0.096 0.000 2.021 70 L HA -0.298 4.042 4.340 0.000 0.000 0.215 70 L C 2.519 179.270 176.870 -0.199 0.000 1.074 70 L CA 2.521 57.272 54.840 -0.148 0.000 0.760 70 L CB -1.183 40.937 42.059 0.100 0.000 0.889 70 L HN 0.458 nan 8.230 nan 0.000 0.433 71 Q N -0.263 119.349 119.800 -0.313 0.000 2.181 71 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 71 Q C 2.415 178.219 176.000 -0.327 0.000 0.980 71 Q CA 2.056 57.508 55.803 -0.585 0.000 0.862 71 Q CB -0.111 28.035 28.738 -0.988 0.000 0.905 71 Q HN 0.630 nan 8.270 nan 0.000 0.429 72 R N -0.124 120.212 120.500 -0.273 0.000 2.060 72 R HA -0.107 4.233 4.340 0.000 0.000 0.225 72 R C 2.120 178.288 176.300 -0.220 0.000 1.155 72 R CA 1.230 57.205 56.100 -0.208 0.000 0.930 72 R CB -0.045 30.159 30.300 -0.160 0.000 0.829 72 R HN 0.078 nan 8.270 nan 0.000 0.433 73 E N 0.772 120.761 120.200 -0.350 0.000 2.012 73 E HA -0.206 4.144 4.350 0.000 0.000 0.211 73 E C 0.056 176.554 176.600 -0.170 0.000 1.029 73 E CA 1.482 57.697 56.400 -0.307 0.000 0.867 73 E CB -0.512 28.881 29.700 -0.512 0.000 0.790 73 E HN 0.320 nan 8.360 nan 0.000 0.482 74 D N 0.385 120.697 120.400 -0.146 0.000 2.462 74 D HA 0.128 4.768 4.640 0.000 0.000 0.249 74 D C -2.146 174.145 176.300 -0.014 0.000 1.117 74 D CA -2.097 51.869 54.000 -0.057 0.000 0.900 74 D CB 1.101 41.889 40.800 -0.022 0.000 1.039 74 D HN -0.134 nan 8.370 nan 0.000 0.516 75 P HA -0.077 nan 4.420 nan 0.000 0.250 75 P C 0.449 177.814 177.300 0.110 0.000 1.239 75 P CA 0.459 63.573 63.100 0.024 0.000 0.756 75 P CB 0.718 32.404 31.700 -0.022 0.000 1.013 76 E N 1.389 121.639 120.200 0.083 0.000 2.207 76 E HA -0.012 4.338 4.350 0.000 0.000 0.197 76 E C 1.996 178.644 176.600 0.080 0.000 0.914 76 E CA 0.603 57.048 56.400 0.074 0.000 0.914 76 E CB -0.384 29.341 29.700 0.041 0.000 0.893 76 E HN 0.132 nan 8.360 nan 0.000 0.479 77 R N -0.296 120.249 120.500 0.076 0.000 2.339 77 R HA -0.039 4.301 4.340 0.000 0.000 0.199 77 R C 1.586 177.943 176.300 0.094 0.000 1.018 77 R CA 0.882 57.024 56.100 0.070 0.000 1.036 77 R CB -0.454 29.884 30.300 0.063 0.000 0.899 77 R HN 0.232 nan 8.270 nan 0.000 0.473 78 Y N 1.712 122.010 120.300 -0.004 0.000 2.265 78 Y HA 0.175 4.725 4.550 0.000 0.000 0.290 78 Y C 1.870 177.772 175.900 0.003 0.000 1.137 78 Y CA 0.514 58.610 58.100 -0.006 0.000 1.147 78 Y CB 0.072 38.520 38.460 -0.020 0.000 1.104 78 Y HN -0.213 nan 8.280 nan 0.000 0.514 79 R N 0.470 120.983 120.500 0.021 0.000 2.332 79 R HA -0.169 4.171 4.340 0.000 0.000 0.239 79 R C 1.829 178.062 176.300 -0.113 0.000 1.160 79 R CA 0.982 57.038 56.100 -0.073 0.000 1.020 79 R CB -0.360 29.981 30.300 0.068 0.000 0.859 79 R HN 0.502 nan 8.270 nan 0.000 0.478 80 A N 0.108 122.877 122.820 -0.085 0.000 1.984 80 A HA 0.036 4.356 4.320 0.000 0.000 0.203 80 A C 1.810 179.361 177.584 -0.055 0.000 1.292 80 A CA -0.111 51.898 52.037 -0.047 0.000 0.782 80 A CB -0.067 18.934 19.000 0.001 0.000 0.924 80 A HN 0.182 nan 8.150 nan 0.000 0.475 81 L N 0.106 121.282 121.223 -0.078 0.000 2.007 81 L HA 0.015 4.355 4.340 0.000 0.000 0.205 81 L C 2.011 178.801 176.870 -0.133 0.000 1.073 81 L CA 1.718 56.528 54.840 -0.050 0.000 0.744 81 L CB -0.535 41.505 42.059 -0.032 0.000 0.898 81 L HN 0.355 nan 8.230 nan 0.000 0.435 82 I N -0.071 120.313 120.570 -0.310 0.000 2.300 82 I HA -0.291 3.879 4.170 0.000 0.000 0.252 82 I C 2.351 178.354 176.117 -0.192 0.000 1.119 82 I CA 1.688 62.794 61.300 -0.325 0.000 1.384 82 I CB -0.627 36.974 38.000 -0.664 0.000 1.062 82 I HN 0.560 nan 8.210 nan 0.000 0.426 83 E N 1.124 121.223 120.200 -0.168 0.000 2.014 83 E HA -0.195 4.155 4.350 0.000 0.000 0.190 83 E C 2.140 178.723 176.600 -0.028 0.000 0.980 83 E CA 1.028 57.376 56.400 -0.087 0.000 0.807 83 E CB -0.137 29.517 29.700 -0.076 0.000 0.770 83 E HN 0.448 nan 8.360 nan 0.000 0.451 84 K N 0.289 120.695 120.400 0.009 0.000 2.144 84 K HA -0.157 4.163 4.320 0.000 0.000 0.209 84 K C 2.251 178.910 176.600 0.098 0.000 1.047 84 K CA 1.265 57.599 56.287 0.079 0.000 0.927 84 K CB -0.171 32.437 32.500 0.179 0.000 0.716 84 K HN 0.186 nan 8.250 nan 0.000 0.454 85 L N -0.404 120.848 121.223 0.049 0.000 2.509 85 L HA 0.066 4.406 4.340 0.000 0.000 0.222 85 L C 0.536 177.400 176.870 -0.011 0.000 1.123 85 L CA 0.121 54.967 54.840 0.010 0.000 0.856 85 L CB 0.022 42.030 42.059 -0.085 0.000 0.985 85 L HN 0.386 nan 8.230 nan 0.000 0.456 86 G N 1.711 110.499 108.800 -0.021 0.000 2.438 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.272 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.272 86 G C -0.269 174.613 174.900 -0.030 0.000 0.991 86 G CA 0.211 45.297 45.100 -0.023 0.000 1.348 86 G HN 0.282 nan 8.290 nan 0.000 0.483 87 I N -0.188 120.355 120.570 -0.046 0.000 3.730 87 I HA 0.653 4.823 4.170 0.000 0.000 0.273 87 I C 1.028 177.131 176.117 -0.024 0.000 1.166 87 I CA -1.648 59.630 61.300 -0.036 0.000 1.156 87 I CB 0.950 38.921 38.000 -0.048 0.000 1.385 87 I HN 0.353 nan 8.210 nan 0.000 0.486 88 R N 1.236 121.734 120.500 -0.004 0.000 2.164 88 R HA -0.122 4.218 4.340 0.000 0.000 0.342 88 R C -0.476 175.830 176.300 0.010 0.000 1.144 88 R CA 0.398 56.508 56.100 0.016 0.000 1.018 88 R CB -1.465 28.854 30.300 0.031 0.000 2.924 88 R HN 0.968 nan 8.270 nan 0.000 0.497 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925