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 2fsd_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIPWTDLNRA SGVGSTGILQ ARIINGVIYV RGNSIPVPNV APNFIVPVGT DATA SEQUENCE FPPAFGTNLP QFDSSGTFYS HGNLSLSLIN MSPSGIAVGN PNNTSMNGKT DATA SEQUENCE ISFALSAPLL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.203 176.300 -0.162 0.000 2.045 4 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 4 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 5 I N 2.977 123.423 120.570 -0.206 0.000 2.499 5 I HA 0.404 4.573 4.170 -0.002 0.000 0.288 5 I C -2.172 173.835 176.117 -0.184 0.000 1.048 5 I CA -1.918 59.234 61.300 -0.248 0.000 1.062 5 I CB 2.357 40.047 38.000 -0.517 0.000 1.238 5 I HN 0.094 nan 8.210 nan 0.000 0.426 6 P HA -0.041 nan 4.420 nan 0.000 0.275 6 P C -0.783 176.514 177.300 -0.005 0.000 1.270 6 P CA -0.257 62.785 63.100 -0.096 0.000 0.791 6 P CB 0.450 32.146 31.700 -0.006 0.000 1.089 7 W N -0.038 121.312 121.300 0.084 0.000 2.347 7 W HA 0.154 4.813 4.660 -0.000 0.000 0.333 7 W C 0.258 176.855 176.519 0.130 0.000 1.383 7 W CA 0.542 57.952 57.345 0.109 0.000 1.283 7 W CB -0.035 29.459 29.460 0.056 0.000 1.253 7 W HN 0.152 nan 8.180 nan 0.000 0.563 8 T N 3.238 118.096 114.554 0.506 0.000 2.916 8 T HA 0.083 4.432 4.350 -0.002 0.000 0.305 8 T C -0.952 173.919 174.700 0.285 0.000 1.119 8 T CA -1.098 61.218 62.100 0.361 0.000 1.008 8 T CB 1.462 70.583 68.868 0.422 0.000 1.129 8 T HN 0.068 nan 8.240 nan 0.000 0.480 9 D N 2.028 122.538 120.400 0.185 0.000 2.425 9 D HA 0.245 4.884 4.640 -0.002 0.000 0.247 9 D C 0.141 176.495 176.300 0.091 0.000 1.147 9 D CA -0.217 53.850 54.000 0.111 0.000 0.879 9 D CB 0.534 41.378 40.800 0.074 0.000 1.179 9 D HN 0.191 nan 8.370 nan 0.000 0.456 10 L N 3.154 124.400 121.223 0.038 0.000 2.461 10 L HA 0.005 4.343 4.340 -0.002 0.000 0.272 10 L C 0.907 177.760 176.870 -0.028 0.000 1.197 10 L CA 0.159 54.977 54.840 -0.037 0.000 0.836 10 L CB 0.109 42.092 42.059 -0.127 0.000 1.105 10 L HN 0.179 nan 8.230 nan 0.000 0.477 11 N N 3.653 122.329 118.700 -0.040 0.000 2.431 11 N HA 0.079 4.817 4.740 -0.002 0.000 0.265 11 N C -0.273 175.205 175.510 -0.053 0.000 1.184 11 N CA 0.020 53.054 53.050 -0.028 0.000 0.943 11 N CB 0.388 38.866 38.487 -0.015 0.000 1.080 11 N HN 0.380 nan 8.380 nan 0.000 0.477 12 R N 1.178 121.658 120.500 -0.032 0.000 2.438 12 R HA 0.369 4.707 4.340 -0.002 0.000 0.287 12 R C 0.373 176.655 176.300 -0.030 0.000 1.077 12 R CA -0.497 55.583 56.100 -0.033 0.000 1.034 12 R CB 0.669 30.959 30.300 -0.015 0.000 0.993 12 R HN 0.490 nan 8.270 nan 0.000 0.459 13 A N 2.168 124.967 122.820 -0.035 0.000 2.406 13 A HA 0.153 4.472 4.320 -0.002 0.000 0.243 13 A C 0.322 177.899 177.584 -0.011 0.000 1.082 13 A CA -0.422 51.599 52.037 -0.026 0.000 0.786 13 A CB 0.284 19.266 19.000 -0.030 0.000 1.029 13 A HN 0.820 nan 8.150 nan 0.000 0.495 14 S N 0.158 115.854 115.700 -0.007 0.000 2.562 14 S HA 0.471 4.940 4.470 -0.002 0.000 0.281 14 S C 1.185 175.787 174.600 0.003 0.000 1.333 14 S CA 0.119 58.319 58.200 -0.001 0.000 1.052 14 S CB 0.830 64.030 63.200 0.001 0.000 0.884 14 S HN 2.518 nan 8.310 nan 0.000 0.506 15 G N 0.991 109.794 108.800 0.004 0.000 2.258 15 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.233 15 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.233 15 G C 0.048 174.954 174.900 0.010 0.000 1.006 15 G CA -0.097 45.007 45.100 0.007 0.000 0.620 15 G HN 1.126 nan 8.290 nan 0.000 0.511 16 V N 2.175 122.095 119.914 0.009 0.000 2.583 16 V HA 0.606 4.724 4.120 -0.002 0.000 0.287 16 V C 1.492 177.592 176.094 0.011 0.000 1.051 16 V CA 0.101 62.408 62.300 0.013 0.000 1.010 16 V CB 1.165 32.993 31.823 0.007 0.000 0.988 16 V HN 0.770 nan 8.190 nan 0.000 0.478 17 G N 2.642 111.451 108.800 0.015 0.000 2.606 17 G HA2 0.312 4.271 3.960 -0.002 0.000 0.252 17 G HA3 0.312 4.271 3.960 -0.002 0.000 0.252 17 G C 0.946 175.851 174.900 0.008 0.000 1.206 17 G CA 0.250 45.357 45.100 0.012 0.000 0.861 17 G HN 0.941 nan 8.290 nan 0.000 0.561 18 S N -1.280 114.424 115.700 0.006 0.000 2.524 18 S HA 0.076 4.545 4.470 -0.002 0.000 0.216 18 S C 1.255 175.855 174.600 -0.000 0.000 0.987 18 S CA 0.596 58.797 58.200 0.003 0.000 0.909 18 S CB -0.314 62.888 63.200 0.004 0.000 0.781 18 S HN 0.931 nan 8.310 nan 0.000 0.521 19 T N -0.678 113.877 114.554 0.001 0.000 2.874 19 T HA 0.655 5.004 4.350 -0.002 0.000 0.281 19 T C 0.809 175.503 174.700 -0.011 0.000 0.994 19 T CA -0.030 62.068 62.100 -0.004 0.000 1.015 19 T CB 0.738 69.607 68.868 0.001 0.000 1.028 19 T HN 1.364 nan 8.240 nan 0.000 0.523 20 G N 0.510 109.296 108.800 -0.023 0.000 2.698 20 G HA2 0.007 3.966 3.960 -0.002 0.000 0.225 20 G HA3 0.007 3.966 3.960 -0.002 0.000 0.225 20 G C -0.973 173.892 174.900 -0.058 0.000 1.345 20 G CA -0.422 44.654 45.100 -0.041 0.000 0.871 20 G HN 1.001 nan 8.290 nan 0.000 0.540 21 I N -0.090 120.427 120.570 -0.089 0.000 2.465 21 I HA 0.637 4.806 4.170 -0.002 0.000 0.291 21 I C -0.435 175.604 176.117 -0.130 0.000 1.014 21 I CA -0.761 60.467 61.300 -0.119 0.000 1.093 21 I CB 1.823 39.717 38.000 -0.176 0.000 1.267 21 I HN 0.636 nan 8.210 nan 0.000 0.431 22 L N 7.142 128.308 121.223 -0.095 0.000 2.529 22 L HA 0.514 4.853 4.340 -0.002 0.000 0.260 22 L C -1.229 175.628 176.870 -0.021 0.000 0.997 22 L CA 0.182 54.979 54.840 -0.073 0.000 0.885 22 L CB 0.957 43.003 42.059 -0.022 0.000 1.185 22 L HN 0.602 nan 8.230 nan 0.000 0.442 23 Q N 2.790 122.582 119.800 -0.014 0.000 2.456 23 Q HA 0.968 5.306 4.340 -0.002 0.000 0.283 23 Q C -1.267 174.953 176.000 0.366 0.000 1.084 23 Q CA -0.946 54.949 55.803 0.153 0.000 0.801 23 Q CB 2.689 31.500 28.738 0.122 0.000 1.434 23 Q HN 0.738 nan 8.270 nan 0.000 0.419 24 A N 1.224 124.337 122.820 0.488 0.000 2.479 24 A HA 0.924 5.243 4.320 -0.002 0.000 0.296 24 A C -1.331 176.572 177.584 0.531 0.000 1.121 24 A CA -0.705 51.635 52.037 0.505 0.000 0.743 24 A CB 1.720 20.791 19.000 0.119 0.000 1.323 24 A HN 0.799 nan 8.150 nan 0.000 0.415 25 R N 0.017 120.676 120.500 0.265 0.000 2.680 25 R HA 0.756 5.095 4.340 -0.002 0.000 0.269 25 R C -2.025 174.341 176.300 0.110 0.000 1.026 25 R CA -0.721 55.406 56.100 0.045 0.000 0.889 25 R CB 1.105 30.976 30.300 -0.715 0.000 1.241 25 R HN 0.493 nan 8.270 nan 0.000 0.463 26 I N 3.015 123.580 120.570 -0.007 0.000 2.362 26 I HA 0.458 4.627 4.170 -0.002 0.000 0.289 26 I C -0.418 175.669 176.117 -0.051 0.000 0.994 26 I CA -0.893 60.394 61.300 -0.023 0.000 1.158 26 I CB 1.640 39.583 38.000 -0.095 0.000 1.315 26 I HN 0.438 nan 8.210 nan 0.000 0.451 27 I N 5.294 125.889 120.570 0.042 0.000 2.608 27 I HA 0.288 4.456 4.170 -0.002 0.000 0.295 27 I C 0.421 176.566 176.117 0.047 0.000 1.049 27 I CA -0.743 60.569 61.300 0.020 0.000 1.063 27 I CB 1.827 39.832 38.000 0.008 0.000 1.248 27 I HN 0.644 nan 8.210 nan 0.000 0.424 28 N N 4.100 122.802 118.700 0.004 0.000 2.686 28 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 28 N C 0.754 176.259 175.510 -0.009 0.000 1.082 28 N CA 1.446 54.497 53.050 0.001 0.000 0.725 28 N CB -0.685 37.813 38.487 0.018 0.000 1.009 28 N HN 1.145 nan 8.380 nan 0.000 0.545 29 G N -2.660 106.124 108.800 -0.026 0.000 2.143 29 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.249 29 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.249 29 G C 0.038 174.898 174.900 -0.067 0.000 0.981 29 G CA 0.545 45.619 45.100 -0.043 0.000 0.665 29 G HN 1.367 nan 8.290 nan 0.000 0.528 30 V N 0.874 120.736 119.914 -0.087 0.000 2.409 30 V HA 0.760 4.879 4.120 -0.002 0.000 0.291 30 V C 0.450 176.370 176.094 -0.290 0.000 1.020 30 V CA -1.145 61.023 62.300 -0.220 0.000 0.848 30 V CB 1.467 33.098 31.823 -0.320 0.000 0.990 30 V HN 0.556 nan 8.190 nan 0.000 0.430 31 I N 7.426 127.854 120.570 -0.237 0.000 2.496 31 I HA 0.389 4.558 4.170 -0.002 0.000 0.285 31 I C -1.179 174.778 176.117 -0.268 0.000 1.080 31 I CA 0.026 61.237 61.300 -0.149 0.000 1.404 31 I CB 0.424 38.355 38.000 -0.114 0.000 1.403 31 I HN 0.716 nan 8.210 nan 0.000 0.539 32 Y N 5.598 125.933 120.300 0.059 0.000 2.377 32 Y HA 0.577 5.126 4.550 -0.001 0.000 0.339 32 Y C -0.282 175.795 175.900 0.295 0.000 1.011 32 Y CA -0.717 57.477 58.100 0.156 0.000 1.093 32 Y CB 1.837 40.358 38.460 0.102 0.000 1.201 32 Y HN 0.174 nan 8.280 nan 0.000 0.455 33 V N 4.103 124.304 119.914 0.480 0.000 2.735 33 V HA 0.697 4.815 4.120 -0.002 0.000 0.310 33 V C -0.735 175.505 176.094 0.244 0.000 1.061 33 V CA -1.190 61.372 62.300 0.437 0.000 0.913 33 V CB 1.988 34.104 31.823 0.488 0.000 1.005 33 V HN 0.820 nan 8.190 nan 0.000 0.428 34 R N 1.972 122.466 120.500 -0.010 0.000 2.651 34 R HA 0.861 5.199 4.340 -0.002 0.000 0.278 34 R C -0.559 175.363 176.300 -0.629 0.000 1.010 34 R CA -0.752 55.108 56.100 -0.399 0.000 0.896 34 R CB 2.417 32.509 30.300 -0.348 0.000 1.211 34 R HN 0.876 nan 8.270 nan 0.000 0.456 35 G N 1.513 109.708 108.800 -1.009 0.000 2.643 35 G HA2 0.341 4.300 3.960 -0.002 0.000 0.305 35 G HA3 0.341 4.300 3.960 -0.002 0.000 0.305 35 G C -1.508 173.141 174.900 -0.417 0.000 1.387 35 G CA -0.688 43.993 45.100 -0.699 0.000 0.982 35 G HN 0.577 nan 8.290 nan 0.000 0.501 36 N N 1.216 119.776 118.700 -0.233 0.000 2.500 36 N HA 0.277 5.016 4.740 -0.002 0.000 0.291 36 N C 0.135 175.589 175.510 -0.093 0.000 1.092 36 N CA -0.316 52.638 53.050 -0.161 0.000 0.890 36 N CB 1.629 40.010 38.487 -0.177 0.000 1.466 36 N HN 0.417 nan 8.380 nan 0.000 0.507 37 S N 1.694 117.362 115.700 -0.053 0.000 3.682 37 S HA -0.185 4.284 4.470 -0.002 0.000 0.354 37 S C 0.140 174.747 174.600 0.012 0.000 1.034 37 S CA 0.284 58.477 58.200 -0.012 0.000 1.084 37 S CB -1.573 61.605 63.200 -0.035 0.000 0.903 37 S HN 0.543 nan 8.310 nan 0.000 0.470 38 I N 2.078 122.663 120.570 0.024 0.000 2.363 38 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 38 I C -2.099 174.053 176.117 0.059 0.000 1.075 38 I CA -2.172 59.149 61.300 0.035 0.000 1.333 38 I CB 0.656 38.686 38.000 0.049 0.000 1.415 38 I HN -0.049 nan 8.210 nan 0.000 0.502 39 P HA 0.115 nan 4.420 nan 0.000 0.276 39 P C -0.727 176.606 177.300 0.055 0.000 1.235 39 P CA -0.139 62.993 63.100 0.053 0.000 0.772 39 P CB 0.866 32.586 31.700 0.034 0.000 0.871 40 V N 1.506 121.463 119.914 0.072 0.000 3.001 40 V HA 0.740 4.859 4.120 -0.002 0.000 0.314 40 V C -2.594 173.531 176.094 0.051 0.000 1.099 40 V CA -3.021 59.324 62.300 0.075 0.000 0.989 40 V CB 1.361 33.262 31.823 0.131 0.000 1.040 40 V HN 0.266 nan 8.190 nan 0.000 0.434 41 P HA 0.239 nan 4.420 nan 0.000 0.275 41 P C -0.713 176.586 177.300 -0.002 0.000 1.270 41 P CA -0.401 62.706 63.100 0.012 0.000 0.791 41 P CB 0.170 31.877 31.700 0.012 0.000 1.089 42 N N -0.422 118.255 118.700 -0.039 0.000 2.411 42 N HA 0.098 4.837 4.740 -0.002 0.000 0.261 42 N C -0.800 174.658 175.510 -0.087 0.000 1.248 42 N CA 0.258 53.257 53.050 -0.085 0.000 0.885 42 N CB -0.237 38.188 38.487 -0.104 0.000 1.062 42 N HN 0.031 nan 8.380 nan 0.000 0.471 43 V N 1.678 121.518 119.914 -0.124 0.000 2.293 43 V HA 0.477 4.595 4.120 -0.002 0.000 0.275 43 V C 0.648 176.645 176.094 -0.162 0.000 1.021 43 V CA -1.165 61.085 62.300 -0.083 0.000 0.815 43 V CB 0.633 32.465 31.823 0.015 0.000 1.025 43 V HN 0.746 nan 8.190 nan 0.000 0.448 44 A N 7.347 130.013 122.820 -0.257 0.000 2.448 44 A HA 0.578 4.897 4.320 -0.002 0.000 0.239 44 A C -2.356 175.171 177.584 -0.095 0.000 1.080 44 A CA -1.052 50.776 52.037 -0.348 0.000 0.779 44 A CB -0.211 18.270 19.000 -0.865 0.000 1.026 44 A HN 0.625 nan 8.150 nan 0.000 0.499 45 P HA 0.063 nan 4.420 nan 0.000 0.267 45 P C 0.128 177.555 177.300 0.212 0.000 1.205 45 P CA 0.303 63.439 63.100 0.060 0.000 0.765 45 P CB 0.125 31.839 31.700 0.023 0.000 0.828 46 N N -0.231 118.577 118.700 0.179 0.000 2.708 46 N HA -0.198 4.541 4.740 -0.002 0.000 0.251 46 N C -0.553 175.085 175.510 0.213 0.000 1.123 46 N CA 0.500 53.651 53.050 0.168 0.000 0.739 46 N CB -0.860 37.687 38.487 0.101 0.000 1.113 46 N HN 0.303 nan 8.380 nan 0.000 0.561 47 F N 0.721 120.677 119.950 0.010 0.000 2.403 47 F HA 0.590 5.115 4.527 -0.002 0.000 0.326 47 F C 0.887 176.700 175.800 0.022 0.000 1.081 47 F CA -0.331 57.674 58.000 0.008 0.000 1.041 47 F CB 0.933 39.933 39.000 0.000 0.000 1.234 47 F HN -0.148 nan 8.300 nan 0.000 0.503 48 I N 2.420 123.076 120.570 0.143 0.000 2.498 48 I HA 0.513 4.682 4.170 -0.002 0.000 0.290 48 I C -1.159 175.013 176.117 0.091 0.000 1.032 48 I CA -1.035 60.316 61.300 0.085 0.000 1.073 48 I CB 1.944 39.946 38.000 0.003 0.000 1.251 48 I HN 0.301 nan 8.210 nan 0.000 0.426 49 V N 3.516 123.479 119.914 0.081 0.000 2.823 49 V HA 0.710 4.829 4.120 -0.002 0.000 0.312 49 V C -2.802 173.299 176.094 0.013 0.000 1.072 49 V CA -2.547 59.789 62.300 0.060 0.000 0.937 49 V CB 1.558 33.429 31.823 0.080 0.000 1.013 49 V HN 0.426 nan 8.190 nan 0.000 0.430 50 P HA 0.397 nan 4.420 nan 0.000 0.272 50 P C 0.295 177.574 177.300 -0.036 0.000 1.223 50 P CA -0.099 62.978 63.100 -0.039 0.000 0.784 50 P CB 1.505 33.182 31.700 -0.039 0.000 0.923 51 V N 0.412 120.287 119.914 -0.065 0.000 3.090 51 V HA 0.483 4.602 4.120 -0.002 0.000 0.237 51 V C 0.913 176.967 176.094 -0.068 0.000 1.209 51 V CA 1.166 63.438 62.300 -0.047 0.000 1.209 51 V CB 0.065 31.865 31.823 -0.038 0.000 0.971 51 V HN 0.847 nan 8.190 nan 0.000 0.477 52 G N -0.059 108.663 108.800 -0.130 0.000 2.506 52 G HA2 0.542 4.501 3.960 -0.002 0.000 0.292 52 G HA3 0.542 4.501 3.960 -0.002 0.000 0.292 52 G C -1.062 173.663 174.900 -0.292 0.000 1.425 52 G CA 0.265 45.265 45.100 -0.167 0.000 0.788 52 G HN 0.197 nan 8.290 nan 0.000 0.490 53 T N -1.858 112.525 114.554 -0.285 0.000 2.907 53 T HA 0.698 5.047 4.350 -0.002 0.000 0.292 53 T C -0.947 173.548 174.700 -0.342 0.000 1.043 53 T CA -0.725 61.174 62.100 -0.335 0.000 1.003 53 T CB 1.713 70.498 68.868 -0.140 0.000 1.084 53 T HN 0.337 nan 8.240 nan 0.000 0.483 54 F N 2.360 122.254 119.950 -0.094 0.000 2.445 54 F HA 0.426 4.951 4.527 -0.003 0.000 0.359 54 F C -1.830 173.955 175.800 -0.025 0.000 1.101 54 F CA -2.072 55.821 58.000 -0.177 0.000 1.177 54 F CB -0.222 38.642 39.000 -0.226 0.000 1.110 54 F HN 0.374 nan 8.300 nan 0.000 0.522 55 P HA -0.064 nan 4.420 nan 0.000 0.269 55 P C -1.681 175.802 177.300 0.305 0.000 1.205 55 P CA -0.689 62.564 63.100 0.255 0.000 0.780 55 P CB 0.093 31.986 31.700 0.322 0.000 0.858 56 P HA -0.253 nan 4.420 nan 0.000 0.216 56 P C 1.100 178.500 177.300 0.167 0.000 1.150 56 P CA 1.946 65.141 63.100 0.160 0.000 0.843 56 P CB -0.473 31.288 31.700 0.101 0.000 0.787 57 A N -0.877 122.039 122.820 0.160 0.000 2.042 57 A HA -0.201 4.118 4.320 -0.002 0.000 0.222 57 A C 1.949 179.505 177.584 -0.047 0.000 1.167 57 A CA 1.506 53.565 52.037 0.036 0.000 0.649 57 A CB -1.756 17.224 19.000 -0.034 0.000 0.809 57 A HN 0.119 nan 8.150 nan 0.000 0.457 58 F N -0.695 119.267 119.950 0.021 0.000 2.367 58 F HA 0.330 4.855 4.527 -0.003 0.000 0.298 58 F C 1.791 177.566 175.800 -0.041 0.000 1.094 58 F CA 0.725 58.706 58.000 -0.032 0.000 1.409 58 F CB -0.511 38.444 39.000 -0.076 0.000 1.064 58 F HN 0.511 nan 8.300 nan 0.000 0.528 59 G N -0.230 108.660 108.800 0.150 0.000 2.728 59 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.294 59 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.294 59 G C 0.502 175.456 174.900 0.089 0.000 1.342 59 G CA -0.143 45.007 45.100 0.083 0.000 0.866 59 G HN 0.068 nan 8.290 nan 0.000 0.534 60 T N 0.614 115.203 114.554 0.058 0.000 3.014 60 T HA 0.085 4.433 4.350 -0.002 0.000 0.250 60 T C 1.447 176.169 174.700 0.037 0.000 1.060 60 T CA 0.717 62.851 62.100 0.056 0.000 1.040 60 T CB -0.128 68.768 68.868 0.047 0.000 0.971 60 T HN 0.956 nan 8.240 nan 0.000 0.497 61 N N 3.410 122.123 118.700 0.022 0.000 3.167 61 N HA 0.060 4.799 4.740 -0.002 0.000 0.318 61 N C -0.372 175.140 175.510 0.002 0.000 1.268 61 N CA 0.087 53.143 53.050 0.011 0.000 1.197 61 N CB -0.585 37.904 38.487 0.003 0.000 1.464 61 N HN 0.401 nan 8.380 nan 0.000 0.555 62 L N 0.232 121.458 121.223 0.005 0.000 2.344 62 L HA 0.563 4.902 4.340 -0.002 0.000 0.272 62 L C -1.958 174.925 176.870 0.022 0.000 1.035 62 L CA -2.294 52.537 54.840 -0.015 0.000 0.807 62 L CB 1.546 43.569 42.059 -0.060 0.000 1.237 62 L HN 0.059 nan 8.230 nan 0.000 0.442 63 P HA 0.064 nan 4.420 nan 0.000 0.274 63 P C -1.556 175.811 177.300 0.112 0.000 1.246 63 P CA -0.451 62.722 63.100 0.120 0.000 0.795 63 P CB 0.986 32.818 31.700 0.220 0.000 1.006 64 Q N 1.482 121.376 119.800 0.156 0.000 2.321 64 Q HA 0.618 4.957 4.340 -0.002 0.000 0.270 64 Q C -1.529 174.604 176.000 0.221 0.000 1.032 64 Q CA -0.635 55.209 55.803 0.068 0.000 0.784 64 Q CB 0.835 29.598 28.738 0.043 0.000 1.264 64 Q HN 0.490 nan 8.270 nan 0.000 0.448 65 F N -0.345 119.606 119.950 0.002 0.000 2.807 65 F HA 0.548 5.073 4.527 -0.002 0.000 0.316 65 F C -1.801 173.990 175.800 -0.016 0.000 1.162 65 F CA -1.227 56.770 58.000 -0.006 0.000 0.910 65 F CB 1.000 39.999 39.000 -0.003 0.000 1.314 65 F HN 0.240 nan 8.300 nan 0.000 0.454 66 D N 1.108 121.604 120.400 0.160 0.000 2.248 66 D HA 0.691 5.330 4.640 -0.002 0.000 0.246 66 D C -0.822 175.579 176.300 0.167 0.000 1.027 66 D CA -0.153 53.876 54.000 0.048 0.000 0.853 66 D CB 2.138 42.950 40.800 0.021 0.000 1.243 66 D HN 0.902 nan 8.370 nan 0.000 0.462 67 S N -0.585 115.159 115.700 0.074 0.000 2.705 67 S HA 0.695 5.164 4.470 -0.002 0.000 0.280 67 S C -0.793 173.815 174.600 0.013 0.000 1.174 67 S CA -0.877 57.382 58.200 0.098 0.000 0.823 67 S CB 1.006 64.330 63.200 0.206 0.000 1.162 67 S HN 0.186 nan 8.310 nan 0.000 0.487 68 S N -0.206 115.515 115.700 0.034 0.000 2.586 68 S HA 0.842 5.310 4.470 -0.002 0.000 0.274 68 S C 0.434 175.037 174.600 0.006 0.000 1.281 68 S CA -0.240 57.965 58.200 0.008 0.000 1.035 68 S CB 0.980 64.197 63.200 0.029 0.000 0.962 68 S HN 1.270 nan 8.310 nan 0.000 0.512 69 G N 0.498 109.272 108.800 -0.044 0.000 3.021 69 G HA2 0.766 4.725 3.960 -0.002 0.000 0.290 69 G HA3 0.766 4.725 3.960 -0.002 0.000 0.290 69 G C -1.130 173.732 174.900 -0.062 0.000 1.291 69 G CA -0.681 44.407 45.100 -0.021 0.000 0.834 69 G HN 0.871 nan 8.290 nan 0.000 0.564 70 T N -1.727 112.785 114.554 -0.070 0.000 2.900 70 T HA 0.686 5.035 4.350 -0.002 0.000 0.295 70 T C -1.136 173.496 174.700 -0.113 0.000 1.044 70 T CA -0.572 61.505 62.100 -0.039 0.000 0.995 70 T CB 1.787 70.690 68.868 0.059 0.000 1.072 70 T HN 0.217 nan 8.240 nan 0.000 0.473 71 F N 1.580 121.578 119.950 0.081 0.000 2.379 71 F HA 0.620 5.145 4.527 -0.002 0.000 0.332 71 F C -0.137 175.740 175.800 0.127 0.000 1.096 71 F CA -0.768 57.279 58.000 0.078 0.000 1.105 71 F CB 1.010 40.029 39.000 0.032 0.000 1.189 71 F HN 0.704 nan 8.300 nan 0.000 0.515 72 Y N 1.923 122.332 120.300 0.181 0.000 2.421 72 Y HA 0.597 5.147 4.550 -0.001 0.000 0.339 72 Y C -0.869 175.030 175.900 -0.001 0.000 0.996 72 Y CA -0.798 57.346 58.100 0.073 0.000 1.046 72 Y CB 1.742 40.226 38.460 0.039 0.000 1.226 72 Y HN 0.624 nan 8.280 nan 0.000 0.445 73 S N 3.056 118.196 115.700 -0.933 0.000 2.537 73 S HA 0.329 4.798 4.470 -0.002 0.000 0.271 73 S C -1.272 172.756 174.600 -0.954 0.000 1.148 73 S CA -0.617 56.929 58.200 -1.090 0.000 0.868 73 S CB 0.826 63.581 63.200 -0.742 0.000 1.115 73 S HN 1.047 nan 8.310 nan 0.000 0.461 74 H N 1.143 119.887 119.070 -0.542 0.000 2.626 74 H HA -0.150 4.404 4.556 -0.002 0.000 0.317 74 H C 1.457 176.687 175.328 -0.163 0.000 1.140 74 H CA 1.338 57.242 56.048 -0.239 0.000 1.134 74 H CB -1.620 28.052 29.762 -0.149 0.000 1.486 74 H HN 2.060 nan 8.280 nan 0.000 0.417 75 G N -0.625 108.150 108.800 -0.042 0.000 2.179 75 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 75 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 75 G C -0.080 174.919 174.900 0.165 0.000 0.977 75 G CA 0.143 45.359 45.100 0.193 0.000 0.641 75 G HN 0.552 nan 8.290 nan 0.000 0.533 76 N N 0.332 119.030 118.700 -0.003 0.000 2.372 76 N HA 0.594 5.333 4.740 -0.002 0.000 0.285 76 N C -0.250 175.315 175.510 0.092 0.000 1.008 76 N CA -0.344 52.732 53.050 0.043 0.000 0.880 76 N CB 1.797 40.282 38.487 -0.003 0.000 1.239 76 N HN 0.232 nan 8.380 nan 0.000 0.484 77 L N 1.303 122.626 121.223 0.167 0.000 2.309 77 L HA 0.462 4.801 4.340 -0.002 0.000 0.282 77 L C 0.211 177.172 176.870 0.152 0.000 1.036 77 L CA -0.359 54.600 54.840 0.198 0.000 0.806 77 L CB 1.299 43.468 42.059 0.183 0.000 1.220 77 L HN 0.378 nan 8.230 nan 0.000 0.429 78 S N 2.632 118.453 115.700 0.201 0.000 2.566 78 S HA 0.498 4.967 4.470 -0.002 0.000 0.298 78 S C -0.793 173.958 174.600 0.252 0.000 1.083 78 S CA -0.633 57.696 58.200 0.216 0.000 0.978 78 S CB 2.219 65.558 63.200 0.232 0.000 1.073 78 S HN 0.353 nan 8.310 nan 0.000 0.491 79 L N 3.550 124.892 121.223 0.198 0.000 2.410 79 L HA 0.483 4.822 4.340 -0.002 0.000 0.273 79 L C 0.293 177.264 176.870 0.168 0.000 1.144 79 L CA 0.484 55.404 54.840 0.134 0.000 0.863 79 L CB 0.231 42.349 42.059 0.099 0.000 1.140 79 L HN 0.812 nan 8.230 nan 0.000 0.463 80 S N 5.056 120.716 115.700 -0.066 0.000 2.689 80 S HA 0.752 5.221 4.470 -0.002 0.000 0.306 80 S C -0.780 173.742 174.600 -0.130 0.000 1.104 80 S CA -0.945 57.102 58.200 -0.255 0.000 0.973 80 S CB 1.660 64.245 63.200 -1.024 0.000 1.121 80 S HN 0.679 nan 8.310 nan 0.000 0.523 81 L N 2.075 123.235 121.223 -0.105 0.000 2.305 81 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 81 L C -1.317 175.454 176.870 -0.166 0.000 1.013 81 L CA -0.704 54.084 54.840 -0.086 0.000 0.819 81 L CB 0.928 42.975 42.059 -0.021 0.000 1.227 81 L HN 0.674 nan 8.230 nan 0.000 0.417 82 I N 4.418 124.862 120.570 -0.212 0.000 2.336 82 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 82 I C -0.336 175.615 176.117 -0.277 0.000 0.991 82 I CA -0.345 60.751 61.300 -0.339 0.000 1.227 82 I CB 1.188 38.856 38.000 -0.553 0.000 1.366 82 I HN 0.687 nan 8.210 nan 0.000 0.466 83 N N 6.352 124.891 118.700 -0.269 0.000 2.422 83 N HA 0.425 5.163 4.740 -0.002 0.000 0.266 83 N C -0.336 174.991 175.510 -0.305 0.000 1.007 83 N CA -0.601 52.305 53.050 -0.240 0.000 0.941 83 N CB 1.444 39.834 38.487 -0.162 0.000 1.115 83 N HN 0.455 nan 8.380 nan 0.000 0.492 84 M N 2.771 122.130 119.600 -0.403 0.000 2.268 84 M HA 0.511 4.990 4.480 -0.002 0.000 0.344 84 M C -0.698 175.447 176.300 -0.259 0.000 1.106 84 M CA -0.272 54.795 55.300 -0.388 0.000 1.010 84 M CB 0.768 32.916 32.600 -0.754 0.000 1.649 84 M HN 0.625 nan 8.290 nan 0.000 0.443 85 S N 4.020 119.674 115.700 -0.076 0.000 2.672 85 S HA 0.696 5.165 4.470 -0.002 0.000 0.271 85 S C -2.756 171.914 174.600 0.116 0.000 1.171 85 S CA -0.919 57.276 58.200 -0.008 0.000 0.817 85 S CB 0.833 64.016 63.200 -0.028 0.000 1.150 85 S HN 0.474 nan 8.310 nan 0.000 0.478 86 P HA 0.018 nan 4.420 nan 0.000 0.218 86 P C 1.232 178.626 177.300 0.156 0.000 1.148 86 P CA 1.383 64.569 63.100 0.143 0.000 0.822 86 P CB -0.126 31.621 31.700 0.078 0.000 0.784 87 S N -1.590 114.150 115.700 0.066 0.000 2.547 87 S HA 0.190 4.659 4.470 -0.002 0.000 0.235 87 S C 1.219 175.780 174.600 -0.066 0.000 0.980 87 S CA 1.000 59.206 58.200 0.009 0.000 0.941 87 S CB -0.820 62.368 63.200 -0.020 0.000 0.763 87 S HN 0.432 nan 8.310 nan 0.000 0.532 88 G N 0.475 109.220 108.800 -0.091 0.000 2.384 88 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.200 88 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.200 88 G C -1.129 173.562 174.900 -0.349 0.000 1.205 88 G CA -0.746 44.074 45.100 -0.468 0.000 1.116 88 G HN 0.230 nan 8.290 nan 0.000 0.547 89 I N 1.600 121.943 120.570 -0.378 0.000 2.474 89 I HA 0.733 4.902 4.170 -0.002 0.000 0.294 89 I C 0.588 176.577 176.117 -0.213 0.000 1.005 89 I CA -0.074 61.062 61.300 -0.273 0.000 1.113 89 I CB 1.899 39.757 38.000 -0.237 0.000 1.289 89 I HN 1.187 nan 8.210 nan 0.000 0.436 90 A N 4.962 127.658 122.820 -0.206 0.000 2.479 90 A HA 0.892 5.211 4.320 -0.002 0.000 0.296 90 A C -1.556 175.928 177.584 -0.166 0.000 1.121 90 A CA -0.713 51.237 52.037 -0.145 0.000 0.743 90 A CB 2.135 21.072 19.000 -0.104 0.000 1.323 90 A HN 0.459 nan 8.150 nan 0.000 0.415 91 V N 0.864 120.722 119.914 -0.093 0.000 2.483 91 V HA 0.714 4.833 4.120 -0.002 0.000 0.297 91 V C 0.343 176.457 176.094 0.033 0.000 1.027 91 V CA 0.357 62.603 62.300 -0.089 0.000 0.855 91 V CB 1.421 33.185 31.823 -0.099 0.000 0.995 91 V HN 1.452 nan 8.190 nan 0.000 0.424 92 G N 3.691 112.508 108.800 0.029 0.000 2.389 92 G HA2 0.365 4.324 3.960 -0.002 0.000 0.317 92 G HA3 0.365 4.324 3.960 -0.002 0.000 0.317 92 G C -0.590 174.461 174.900 0.252 0.000 1.137 92 G CA -0.629 44.541 45.100 0.117 0.000 0.870 92 G HN 0.713 nan 8.290 nan 0.000 0.496 93 N N 1.635 120.501 118.700 0.277 0.000 2.527 93 N HA 0.343 5.082 4.740 -0.002 0.000 0.236 93 N C -1.548 174.066 175.510 0.174 0.000 0.999 93 N CA -2.466 50.757 53.050 0.288 0.000 0.935 93 N CB 2.076 40.619 38.487 0.095 0.000 1.132 93 N HN 0.132 nan 8.380 nan 0.000 0.511 94 P HA 0.060 nan 4.420 nan 0.000 0.249 94 P C -0.720 176.630 177.300 0.083 0.000 1.229 94 P CA 0.201 63.365 63.100 0.106 0.000 0.788 94 P CB 0.216 31.973 31.700 0.094 0.000 1.072 95 N N 0.042 118.789 118.700 0.078 0.000 2.434 95 N HA 0.148 4.886 4.740 -0.002 0.000 0.266 95 N C 0.887 176.406 175.510 0.015 0.000 1.223 95 N CA -0.432 52.642 53.050 0.040 0.000 0.972 95 N CB 0.111 38.611 38.487 0.022 0.000 1.207 95 N HN -0.136 nan 8.380 nan 0.000 0.525 96 N N -1.365 117.338 118.700 0.005 0.000 2.396 96 N HA -0.066 4.673 4.740 -0.002 0.000 0.180 96 N C -0.145 175.353 175.510 -0.022 0.000 1.028 96 N CA 0.646 53.695 53.050 -0.001 0.000 0.893 96 N CB 0.215 38.702 38.487 0.001 0.000 0.967 96 N HN 0.598 nan 8.380 nan 0.000 0.440 97 T N -3.144 111.384 114.554 -0.043 0.000 2.912 97 T HA 0.361 4.710 4.350 -0.002 0.000 0.288 97 T C 0.023 174.656 174.700 -0.111 0.000 1.030 97 T CA -0.948 61.111 62.100 -0.068 0.000 1.020 97 T CB 1.934 70.763 68.868 -0.065 0.000 1.056 97 T HN -0.159 nan 8.240 nan 0.000 0.480 98 S N 1.861 117.483 115.700 -0.129 0.000 2.563 98 S HA 0.287 4.756 4.470 -0.002 0.000 0.284 98 S C 0.084 174.544 174.600 -0.233 0.000 1.331 98 S CA -0.508 57.584 58.200 -0.180 0.000 1.047 98 S CB -0.412 62.684 63.200 -0.174 0.000 0.859 98 S HN 0.637 nan 8.310 nan 0.000 0.514 99 M N 5.107 124.502 119.600 -0.341 0.000 2.055 99 M HA 0.389 4.868 4.480 -0.002 0.000 0.346 99 M C -0.861 175.241 176.300 -0.329 0.000 1.074 99 M CA -0.435 54.573 55.300 -0.487 0.000 1.009 99 M CB 0.281 32.203 32.600 -1.129 0.000 1.423 99 M HN 0.501 nan 8.290 nan 0.000 0.410 100 N N 1.095 119.663 118.700 -0.221 0.000 2.284 100 N HA 0.574 5.313 4.740 -0.002 0.000 0.300 100 N C 0.729 176.170 175.510 -0.115 0.000 1.047 100 N CA -0.079 52.888 53.050 -0.140 0.000 0.821 100 N CB 1.876 40.297 38.487 -0.109 0.000 1.337 100 N HN 0.858 nan 8.380 nan 0.000 0.482 101 G N 0.850 109.602 108.800 -0.079 0.000 2.283 101 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.280 101 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.280 101 G C -0.144 174.698 174.900 -0.096 0.000 1.029 101 G CA 0.455 45.511 45.100 -0.074 0.000 0.840 101 G HN 0.407 nan 8.290 nan 0.000 0.505 102 K N 0.317 120.691 120.400 -0.045 0.000 2.095 102 K HA 0.640 4.959 4.320 -0.002 0.000 0.252 102 K C 0.743 177.411 176.600 0.113 0.000 0.977 102 K CA 0.076 56.379 56.287 0.027 0.000 0.900 102 K CB 1.391 33.963 32.500 0.120 0.000 1.060 102 K HN 0.418 nan 8.250 nan 0.000 0.449 103 T N -1.577 113.074 114.554 0.163 0.000 2.925 103 T HA 0.728 5.077 4.350 -0.002 0.000 0.285 103 T C 0.541 175.355 174.700 0.190 0.000 1.021 103 T CA -0.934 61.265 62.100 0.165 0.000 1.042 103 T CB 0.742 69.709 68.868 0.165 0.000 1.037 103 T HN 0.566 nan 8.240 nan 0.000 0.481 104 I N -1.476 119.168 120.570 0.124 0.000 2.740 104 I HA 0.868 5.036 4.170 -0.002 0.000 0.303 104 I C -0.716 175.452 176.117 0.084 0.000 1.044 104 I CA -0.951 60.391 61.300 0.071 0.000 1.064 104 I CB 2.445 40.437 38.000 -0.015 0.000 1.249 104 I HN 0.582 nan 8.210 nan 0.000 0.433 105 S N 3.438 119.191 115.700 0.090 0.000 2.540 105 S HA 0.880 5.349 4.470 -0.002 0.000 0.275 105 S C -1.001 173.702 174.600 0.171 0.000 1.123 105 S CA -0.560 57.668 58.200 0.047 0.000 0.907 105 S CB 1.790 64.975 63.200 -0.024 0.000 1.081 105 S HN 0.765 nan 8.310 nan 0.000 0.476 106 F N -0.544 119.381 119.950 -0.043 0.000 2.858 106 F HA 0.905 5.432 4.527 0.000 0.000 0.319 106 F C -1.467 174.342 175.800 0.015 0.000 1.166 106 F CA -1.194 56.795 58.000 -0.017 0.000 0.899 106 F CB 0.616 39.601 39.000 -0.026 0.000 1.332 106 F HN 0.755 nan 8.300 nan 0.000 0.461 107 A N 1.750 124.656 122.820 0.143 0.000 2.517 107 A HA 0.858 5.177 4.320 -0.002 0.000 0.297 107 A C -1.997 175.782 177.584 0.324 0.000 1.050 107 A CA -0.528 51.575 52.037 0.110 0.000 0.694 107 A CB 1.666 20.688 19.000 0.037 0.000 1.277 107 A HN 1.910 nan 8.150 nan 0.000 0.400 108 L N -0.506 120.947 121.223 0.384 0.000 2.540 108 L HA 1.005 5.344 4.340 -0.002 0.000 0.256 108 L C -0.442 176.645 176.870 0.361 0.000 1.001 108 L CA -0.358 54.727 54.840 0.407 0.000 0.843 108 L CB 1.819 44.189 42.059 0.517 0.000 1.436 108 L HN 1.365 nan 8.230 nan 0.000 0.410 109 S N 0.002 115.864 115.700 0.269 0.000 2.547 109 S HA 1.033 5.502 4.470 -0.002 0.000 0.270 109 S C -0.921 173.661 174.600 -0.030 0.000 1.150 109 S CA -0.093 58.133 58.200 0.044 0.000 0.850 109 S CB 1.519 64.609 63.200 -0.184 0.000 1.118 109 S HN 2.198 nan 8.310 nan 0.000 0.461 110 A N 1.268 124.029 122.820 -0.098 0.000 2.605 110 A HA 0.897 5.216 4.320 -0.002 0.000 0.294 110 A C -3.422 174.089 177.584 -0.121 0.000 1.062 110 A CA -1.482 50.492 52.037 -0.105 0.000 0.682 110 A CB 0.627 19.619 19.000 -0.012 0.000 1.278 110 A HN 0.589 nan 8.150 nan 0.000 0.410 111 P HA 0.278 nan 4.420 nan 0.000 0.267 111 P C -0.302 176.967 177.300 -0.052 0.000 1.201 111 P CA 0.108 63.158 63.100 -0.083 0.000 0.775 111 P CB 0.272 31.935 31.700 -0.062 0.000 0.854 112 L N 1.416 122.608 121.223 -0.052 0.000 2.476 112 L HA 0.217 4.556 4.340 -0.002 0.000 0.255 112 L C 0.997 177.856 176.870 -0.019 0.000 1.218 112 L CA -0.417 54.403 54.840 -0.034 0.000 0.819 112 L CB -0.277 41.759 42.059 -0.039 0.000 1.119 112 L HN 0.214 nan 8.230 nan 0.000 0.485 113 L N 0.000 121.218 121.223 -0.009 0.000 2.949 113 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 113 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 113 L CB 0.000 42.063 42.059 0.006 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502