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 2bf3_1_B DATA FIRST_RESID 11 DATA SEQUENCE NNVGPIIRGD LVVEPVIETA EIDNPGKEIT VEDRRAYVRI AAEGELILTR DATA SEQUENCE KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.391 175.510 -0.199 0.000 1.280 11 N CA 0.000 52.778 53.050 -0.453 0.000 0.885 11 N CB 0.000 38.324 38.487 -0.272 0.000 1.341 12 N N 1.280 119.895 118.700 -0.142 0.000 2.499 12 N HA 0.390 5.130 4.740 -0.000 0.000 0.281 12 N C -0.312 175.181 175.510 -0.028 0.000 1.098 12 N CA -0.041 52.973 53.050 -0.060 0.000 0.979 12 N CB 2.085 40.536 38.487 -0.059 0.000 1.121 12 N HN 0.309 nan 8.380 nan 0.000 0.466 13 V N -1.781 118.143 119.914 0.015 0.000 3.040 13 V HA 1.048 5.168 4.120 -0.000 0.000 0.312 13 V C 0.317 176.377 176.094 -0.056 0.000 1.115 13 V CA -0.692 61.635 62.300 0.045 0.000 0.998 13 V CB 1.465 33.399 31.823 0.185 0.000 1.042 13 V HN 0.861 nan 8.190 nan 0.000 0.433 14 G N 1.592 110.226 108.800 -0.276 0.000 2.359 14 G HA2 0.384 4.344 3.960 -0.000 0.000 0.314 14 G HA3 0.384 4.344 3.960 -0.000 0.000 0.314 14 G C -3.590 170.818 174.900 -0.819 0.000 1.364 14 G CA -0.153 44.557 45.100 -0.650 0.000 0.978 14 G HN 0.841 nan 8.290 nan 0.000 0.615 15 P HA 0.632 nan 4.420 nan 0.000 0.281 15 P C -0.716 176.507 177.300 -0.129 0.000 1.249 15 P CA -0.379 62.502 63.100 -0.365 0.000 0.810 15 P CB 1.590 33.197 31.700 -0.155 0.000 1.008 16 I N 2.718 123.272 120.570 -0.027 0.000 2.389 16 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 16 I C 0.068 176.230 176.117 0.075 0.000 0.999 16 I CA -0.582 60.719 61.300 0.001 0.000 1.129 16 I CB 1.161 39.128 38.000 -0.055 0.000 1.288 16 I HN 0.098 nan 8.210 nan 0.000 0.444 17 I N 5.666 126.309 120.570 0.122 0.000 2.603 17 I HA 0.440 4.610 4.170 -0.000 0.000 0.300 17 I C 0.186 176.458 176.117 0.257 0.000 1.017 17 I CA -0.775 60.623 61.300 0.163 0.000 1.098 17 I CB 1.846 39.908 38.000 0.103 0.000 1.279 17 I HN 0.639 nan 8.210 nan 0.000 0.437 18 R N 3.036 123.687 120.500 0.253 0.000 2.531 18 R HA 0.500 4.840 4.340 -0.000 0.000 0.273 18 R C 0.192 176.478 176.300 -0.024 0.000 1.070 18 R CA -0.354 55.787 56.100 0.069 0.000 1.112 18 R CB 0.849 31.126 30.300 -0.039 0.000 1.049 18 R HN 0.748 nan 8.270 nan 0.000 0.508 19 G N 2.037 110.768 108.800 -0.115 0.000 2.202 19 G HA2 0.176 4.136 3.960 -0.000 0.000 0.251 19 G HA3 0.176 4.136 3.960 -0.000 0.000 0.251 19 G C -0.778 174.094 174.900 -0.046 0.000 1.219 19 G CA 0.267 45.325 45.100 -0.070 0.000 0.943 19 G HN 0.801 nan 8.290 nan 0.000 0.465 20 D N 0.142 120.533 120.400 -0.016 0.000 2.871 20 D HA -0.017 4.622 4.640 -0.000 0.000 0.330 20 D C 1.257 177.563 176.300 0.010 0.000 1.364 20 D CA -0.783 53.217 54.000 -0.000 0.000 0.759 20 D CB -0.124 40.685 40.800 0.015 0.000 1.325 20 D HN 0.119 nan 8.370 nan 0.000 0.452 21 L N 0.986 122.221 121.223 0.019 0.000 2.551 21 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 21 L C 1.514 178.399 176.870 0.025 0.000 1.153 21 L CA 0.518 55.371 54.840 0.021 0.000 0.851 21 L CB -0.381 41.695 42.059 0.028 0.000 0.959 21 L HN 0.262 nan 8.230 nan 0.000 0.451 22 V N -2.340 117.595 119.914 0.035 0.000 3.174 22 V HA -0.049 4.071 4.120 -0.000 0.000 0.254 22 V C 2.334 178.441 176.094 0.021 0.000 1.120 22 V CA 0.336 62.660 62.300 0.039 0.000 1.114 22 V CB 0.312 32.180 31.823 0.076 0.000 0.756 22 V HN 0.122 nan 8.190 nan 0.000 0.467 23 V N 0.837 120.763 119.914 0.020 0.000 2.244 23 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 23 V C 2.612 178.709 176.094 0.004 0.000 1.042 23 V CA 2.536 64.846 62.300 0.017 0.000 1.006 23 V CB -0.408 31.424 31.823 0.014 0.000 0.641 23 V HN 0.628 nan 8.190 nan 0.000 0.446 24 E N 0.667 120.865 120.200 -0.002 0.000 2.051 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 24 E C -0.229 176.360 176.600 -0.019 0.000 0.991 24 E CA 1.753 58.148 56.400 -0.009 0.000 0.799 24 E CB -1.096 28.599 29.700 -0.009 0.000 0.748 24 E HN 0.489 nan 8.360 nan 0.000 0.449 25 P HA -0.118 nan 4.420 nan 0.000 0.220 25 P C 1.297 178.561 177.300 -0.060 0.000 1.148 25 P CA 0.929 63.995 63.100 -0.057 0.000 0.803 25 P CB 0.072 31.721 31.700 -0.085 0.000 0.782 26 V N -0.117 119.775 119.914 -0.036 0.000 2.488 26 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 26 V C 2.596 178.687 176.094 -0.006 0.000 1.046 26 V CA 1.157 63.447 62.300 -0.017 0.000 1.053 26 V CB -0.896 30.935 31.823 0.015 0.000 0.679 26 V HN -0.009 nan 8.190 nan 0.000 0.458 27 I N -0.044 120.522 120.570 -0.006 0.000 2.127 27 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 27 I C 2.627 178.740 176.117 -0.006 0.000 1.075 27 I CA 1.497 62.795 61.300 -0.004 0.000 1.334 27 I CB -0.391 37.607 38.000 -0.003 0.000 1.040 27 I HN 0.321 nan 8.210 nan 0.000 0.405 28 E N 0.211 120.403 120.200 -0.014 0.000 2.152 28 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 28 E C 2.220 178.809 176.600 -0.017 0.000 0.983 28 E CA 1.321 57.712 56.400 -0.015 0.000 0.818 28 E CB -0.455 29.233 29.700 -0.020 0.000 0.758 28 E HN 0.449 nan 8.360 nan 0.000 0.467 29 T N 1.422 115.960 114.554 -0.026 0.000 2.788 29 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 29 T C 1.963 176.664 174.700 0.001 0.000 1.044 29 T CA 1.387 63.472 62.100 -0.024 0.000 1.139 29 T CB -0.146 68.694 68.868 -0.047 0.000 0.867 29 T HN 0.272 nan 8.240 nan 0.000 0.454 30 A N 1.720 124.547 122.820 0.011 0.000 1.902 30 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 30 A C 2.289 179.884 177.584 0.019 0.000 1.181 30 A CA 1.308 53.361 52.037 0.026 0.000 0.623 30 A CB -0.418 18.597 19.000 0.025 0.000 0.818 30 A HN 0.403 nan 8.150 nan 0.000 0.443 31 E N -0.198 120.007 120.200 0.009 0.000 2.058 31 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 31 E C 2.014 178.617 176.600 0.006 0.000 0.997 31 E CA 1.521 57.925 56.400 0.007 0.000 0.801 31 E CB -0.373 29.327 29.700 0.001 0.000 0.746 31 E HN 0.730 nan 8.360 nan 0.000 0.450 32 I N 1.431 122.002 120.570 0.003 0.000 2.233 32 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 32 I C 1.655 177.775 176.117 0.006 0.000 1.093 32 I CA 1.090 62.391 61.300 0.001 0.000 1.380 32 I CB -0.091 37.905 38.000 -0.006 0.000 1.067 32 I HN -0.105 nan 8.210 nan 0.000 0.413 33 D N 0.649 121.055 120.400 0.010 0.000 2.363 33 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 33 D C 0.222 176.536 176.300 0.023 0.000 0.994 33 D CA 0.690 54.700 54.000 0.016 0.000 0.890 33 D CB -0.178 40.634 40.800 0.020 0.000 0.906 33 D HN 0.351 nan 8.370 nan 0.000 0.530 34 N N 1.738 120.453 118.700 0.025 0.000 2.813 34 N HA 0.151 4.891 4.740 -0.000 0.000 0.282 34 N C -2.698 172.825 175.510 0.021 0.000 1.748 34 N CA -0.921 52.147 53.050 0.029 0.000 0.860 34 N CB 1.878 40.389 38.487 0.041 0.000 1.204 34 N HN 0.038 nan 8.380 nan 0.000 0.490 35 P HA 0.072 nan 4.420 nan 0.000 0.267 35 P C 1.094 178.401 177.300 0.013 0.000 1.205 35 P CA 0.892 63.999 63.100 0.012 0.000 0.765 35 P CB 0.801 32.507 31.700 0.009 0.000 0.828 36 G N 2.573 111.379 108.800 0.011 0.000 2.267 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 36 G C 0.179 175.086 174.900 0.013 0.000 0.998 36 G CA 0.007 45.114 45.100 0.011 0.000 0.620 36 G HN 0.582 nan 8.290 nan 0.000 0.529 37 K N 1.208 121.618 120.400 0.016 0.000 2.295 37 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 37 K C 0.432 177.040 176.600 0.014 0.000 1.011 37 K CA -0.311 55.987 56.287 0.019 0.000 0.953 37 K CB 1.059 33.575 32.500 0.027 0.000 0.956 37 K HN 0.424 nan 8.250 nan 0.000 0.477 38 E N 3.310 123.517 120.200 0.012 0.000 2.366 38 E HA 0.002 4.352 4.350 -0.000 0.000 0.266 38 E C -0.648 175.957 176.600 0.008 0.000 1.015 38 E CA -0.321 56.084 56.400 0.007 0.000 0.906 38 E CB 0.459 30.161 29.700 0.004 0.000 0.979 38 E HN 0.262 nan 8.360 nan 0.000 0.443 39 I N 4.445 125.018 120.570 0.005 0.000 2.378 39 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 39 I C -0.045 176.071 176.117 -0.003 0.000 0.992 39 I CA -0.562 60.740 61.300 0.003 0.000 1.154 39 I CB 1.378 39.381 38.000 0.004 0.000 1.315 39 I HN 0.472 nan 8.210 nan 0.000 0.448 40 T N 5.662 120.212 114.554 -0.007 0.000 2.807 40 T HA 0.575 4.925 4.350 -0.000 0.000 0.279 40 T C -0.150 174.543 174.700 -0.013 0.000 0.993 40 T CA -0.454 61.640 62.100 -0.011 0.000 0.970 40 T CB 2.059 70.918 68.868 -0.015 0.000 0.950 40 T HN 0.243 nan 8.240 nan 0.000 0.441 41 V N 3.763 123.671 119.914 -0.009 0.000 2.409 41 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 41 V C -0.130 175.961 176.094 -0.006 0.000 1.020 41 V CA -0.819 61.476 62.300 -0.007 0.000 0.848 41 V CB 1.591 33.412 31.823 -0.003 0.000 0.990 41 V HN 0.852 nan 8.190 nan 0.000 0.430 42 E N 2.640 122.837 120.200 -0.005 0.000 2.092 42 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 42 E C -1.010 175.595 176.600 0.009 0.000 0.919 42 E CA -0.396 56.003 56.400 -0.002 0.000 0.760 42 E CB 1.414 31.109 29.700 -0.009 0.000 1.106 42 E HN 0.660 nan 8.360 nan 0.000 0.408 43 D N 2.555 122.961 120.400 0.010 0.000 2.470 43 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 43 D C 0.146 176.459 176.300 0.021 0.000 1.196 43 D CA 0.029 54.038 54.000 0.016 0.000 0.979 43 D CB 0.327 41.132 40.800 0.008 0.000 1.059 43 D HN 0.257 nan 8.370 nan 0.000 0.515 44 R N 2.587 123.109 120.500 0.038 0.000 2.449 44 R HA 0.171 4.511 4.340 -0.000 0.000 0.262 44 R C -0.063 176.275 176.300 0.064 0.000 1.006 44 R CA -0.425 55.702 56.100 0.045 0.000 1.104 44 R CB -0.037 30.290 30.300 0.045 0.000 1.206 44 R HN 0.285 nan 8.270 nan 0.000 0.538 45 R N 0.189 120.717 120.500 0.046 0.000 1.880 45 R HA -0.238 4.102 4.340 -0.000 0.000 0.387 45 R C -0.261 176.045 176.300 0.010 0.000 1.166 45 R CA 0.644 56.759 56.100 0.024 0.000 0.844 45 R CB -1.643 28.669 30.300 0.020 0.000 2.694 45 R HN 0.430 nan 8.270 nan 0.000 0.489 46 A N 1.150 123.932 122.820 -0.063 0.000 3.779 46 A HA -0.269 4.051 4.320 -0.000 0.000 0.240 46 A C -0.692 176.642 177.584 -0.417 0.000 0.903 46 A CA 1.194 53.092 52.037 -0.232 0.000 1.633 46 A CB -1.679 17.152 19.000 -0.283 0.000 0.917 46 A HN 0.976 nan 8.150 nan 0.000 0.761 47 Y N -1.818 118.482 120.300 -0.000 0.000 2.753 47 Y HA 0.709 5.259 4.550 -0.000 0.000 0.324 47 Y C 0.321 176.219 175.900 -0.004 0.000 1.147 47 Y CA -0.661 57.439 58.100 0.000 0.000 1.173 47 Y CB 1.832 40.291 38.460 -0.002 0.000 1.361 47 Y HN 0.317 nan 8.280 nan 0.000 0.545 48 V N 1.261 121.280 119.914 0.175 0.000 2.697 48 V HA 0.357 4.477 4.120 -0.000 0.000 0.300 48 V C -0.907 175.221 176.094 0.056 0.000 1.115 48 V CA -1.054 61.295 62.300 0.082 0.000 0.912 48 V CB 1.833 33.686 31.823 0.050 0.000 1.024 48 V HN 0.651 nan 8.190 nan 0.000 0.431 49 R N 3.590 124.104 120.500 0.022 0.000 2.349 49 R HA 0.757 5.097 4.340 -0.000 0.000 0.299 49 R C -1.420 174.865 176.300 -0.024 0.000 1.027 49 R CA -0.457 55.633 56.100 -0.015 0.000 0.958 49 R CB 1.046 31.327 30.300 -0.031 0.000 1.047 49 R HN 0.642 nan 8.270 nan 0.000 0.468 50 I N 3.196 123.738 120.570 -0.047 0.000 2.436 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 50 I C -0.664 175.410 176.117 -0.070 0.000 1.010 50 I CA -0.136 61.138 61.300 -0.043 0.000 1.098 50 I CB 2.122 40.104 38.000 -0.030 0.000 1.266 50 I HN 0.734 nan 8.210 nan 0.000 0.434 51 A N 4.385 127.177 122.820 -0.045 0.000 2.572 51 A HA 1.016 5.336 4.320 -0.000 0.000 0.295 51 A C -1.364 176.213 177.584 -0.012 0.000 1.072 51 A CA -0.436 51.575 52.037 -0.044 0.000 0.691 51 A CB 1.798 20.770 19.000 -0.048 0.000 1.291 51 A HN 0.881 nan 8.150 nan 0.000 0.404 52 A N 0.410 123.234 122.820 0.006 0.000 2.569 52 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 52 A C -0.846 176.757 177.584 0.031 0.000 1.136 52 A CA -0.603 51.447 52.037 0.022 0.000 0.710 52 A CB 0.870 19.894 19.000 0.040 0.000 1.303 52 A HN 0.771 nan 8.150 nan 0.000 0.413 53 E N 0.126 120.343 120.200 0.028 0.000 2.290 53 E HA 0.412 4.762 4.350 -0.000 0.000 0.277 53 E C 1.057 177.700 176.600 0.072 0.000 1.035 53 E CA 0.855 57.272 56.400 0.028 0.000 0.873 53 E CB 0.803 30.511 29.700 0.013 0.000 1.029 53 E HN 1.426 nan 8.360 nan 0.000 0.419 54 G N 3.717 112.581 108.800 0.107 0.000 2.640 54 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 54 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 54 G C 0.299 175.341 174.900 0.238 0.000 1.222 54 G CA 0.570 45.783 45.100 0.189 0.000 0.729 54 G HN 0.584 nan 8.290 nan 0.000 0.516 55 E N -0.813 119.499 120.200 0.187 0.000 2.372 55 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 55 E C -2.118 174.588 176.600 0.177 0.000 0.946 55 E CA -0.914 55.613 56.400 0.212 0.000 0.769 55 E CB 1.796 31.591 29.700 0.159 0.000 1.230 55 E HN 0.668 nan 8.360 nan 0.000 0.442 56 L N 5.008 126.370 121.223 0.231 0.000 2.491 56 L HA 0.436 4.776 4.340 -0.000 0.000 0.267 56 L C -1.717 175.306 176.870 0.255 0.000 0.971 56 L CA -0.521 54.446 54.840 0.212 0.000 0.857 56 L CB 1.423 43.603 42.059 0.202 0.000 1.226 56 L HN 0.512 nan 8.230 nan 0.000 0.408 57 I N 5.648 126.310 120.570 0.153 0.000 2.396 57 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 57 I C -0.382 175.800 176.117 0.109 0.000 0.999 57 I CA -0.420 60.944 61.300 0.108 0.000 1.310 57 I CB 1.342 39.375 38.000 0.055 0.000 1.404 57 I HN 0.524 nan 8.210 nan 0.000 0.496 58 L N 5.506 126.788 121.223 0.098 0.000 2.404 58 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 58 L C 0.206 177.103 176.870 0.045 0.000 0.980 58 L CA -0.578 54.308 54.840 0.077 0.000 0.836 58 L CB 2.013 44.145 42.059 0.123 0.000 1.238 58 L HN 0.642 nan 8.230 nan 0.000 0.408 59 T N -1.793 112.776 114.554 0.024 0.000 2.875 59 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 59 T C 0.950 175.669 174.700 0.032 0.000 0.995 59 T CA -0.739 61.377 62.100 0.026 0.000 1.060 59 T CB 2.288 71.165 68.868 0.015 0.000 0.967 59 T HN 0.649 nan 8.240 nan 0.000 0.476 60 R N 1.464 122.017 120.500 0.089 0.000 2.083 60 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 60 R C 2.044 178.396 176.300 0.088 0.000 1.137 60 R CA 1.628 57.832 56.100 0.174 0.000 0.951 60 R CB -0.238 30.183 30.300 0.202 0.000 0.851 60 R HN 0.746 nan 8.270 nan 0.000 0.434 61 K N -0.779 119.652 120.400 0.052 0.000 2.032 61 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 61 K C 2.061 178.657 176.600 -0.006 0.000 1.048 61 K CA 2.182 58.487 56.287 0.029 0.000 0.927 61 K CB -0.175 32.337 32.500 0.020 0.000 0.712 61 K HN 0.231 nan 8.250 nan 0.000 0.441 62 T N 1.852 116.392 114.554 -0.023 0.000 2.821 62 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 62 T C 1.886 176.525 174.700 -0.102 0.000 1.046 62 T CA 0.861 62.933 62.100 -0.046 0.000 1.139 62 T CB -0.109 68.738 68.868 -0.034 0.000 0.871 62 T HN 0.090 nan 8.240 nan 0.000 0.454 63 L N 0.626 121.742 121.223 -0.177 0.000 2.056 63 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 63 L C 2.791 179.439 176.870 -0.370 0.000 1.078 63 L CA 1.412 56.026 54.840 -0.377 0.000 0.749 63 L CB -0.379 41.227 42.059 -0.756 0.000 0.901 63 L HN 0.331 nan 8.230 nan 0.000 0.433 64 E N 0.298 120.367 120.200 -0.217 0.000 2.051 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 64 E C 1.990 178.568 176.600 -0.035 0.000 0.991 64 E CA 1.410 57.785 56.400 -0.042 0.000 0.799 64 E CB 0.049 29.794 29.700 0.076 0.000 0.748 64 E HN 0.457 nan 8.360 nan 0.000 0.449 65 E N -0.214 119.964 120.200 -0.037 0.000 2.085 65 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 65 E C 2.291 178.869 176.600 -0.037 0.000 0.994 65 E CA 1.103 57.489 56.400 -0.025 0.000 0.801 65 E CB 0.046 29.734 29.700 -0.020 0.000 0.743 65 E HN 0.271 nan 8.360 nan 0.000 0.453 66 Q N 0.170 119.930 119.800 -0.065 0.000 2.079 66 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 66 Q C 2.330 178.298 176.000 -0.054 0.000 0.974 66 Q CA 0.925 56.691 55.803 -0.062 0.000 0.840 66 Q CB -0.182 28.508 28.738 -0.080 0.000 0.898 66 Q HN 0.356 nan 8.270 nan 0.000 0.430 67 L N -0.758 120.423 121.223 -0.069 0.000 2.217 67 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 67 L C 1.084 177.952 176.870 -0.003 0.000 1.107 67 L CA 0.797 55.615 54.840 -0.037 0.000 0.783 67 L CB -0.262 41.776 42.059 -0.035 0.000 0.919 67 L HN 0.445 nan 8.230 nan 0.000 0.442 68 G N 0.977 109.776 108.800 -0.001 0.000 2.171 68 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.238 68 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.238 68 G C -0.092 174.822 174.900 0.025 0.000 1.039 68 G CA 0.401 45.507 45.100 0.010 0.000 0.759 68 G HN 0.536 nan 8.290 nan 0.000 0.501 69 R N -3.031 117.493 120.500 0.041 0.000 2.825 69 R HA 0.588 4.928 4.340 -0.000 0.000 0.274 69 R C -3.361 172.994 176.300 0.091 0.000 1.026 69 R CA -1.576 54.557 56.100 0.056 0.000 0.867 69 R CB -0.774 29.557 30.300 0.053 0.000 1.268 69 R HN -0.007 nan 8.270 nan 0.000 0.491 70 P HA -0.009 nan 4.420 nan 0.000 0.259 70 P C -1.305 176.096 177.300 0.169 0.000 1.155 70 P CA 0.630 63.788 63.100 0.097 0.000 0.759 70 P CB 0.055 31.786 31.700 0.052 0.000 0.753 71 F N 2.892 122.846 119.950 0.007 0.000 2.596 71 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 71 F C -1.024 174.780 175.800 0.006 0.000 1.116 71 F CA -0.747 57.258 58.000 0.008 0.000 0.957 71 F CB 1.717 40.723 39.000 0.011 0.000 1.250 71 F HN 0.156 nan 8.300 nan 0.000 0.444 72 N N 6.263 124.487 118.700 -0.795 0.000 2.269 72 N HA 0.232 4.972 4.740 -0.000 0.000 0.304 72 N C 0.557 175.524 175.510 -0.904 0.000 1.072 72 N CA -0.551 52.165 53.050 -0.555 0.000 0.802 72 N CB 1.867 40.159 38.487 -0.324 0.000 1.348 72 N HN 0.718 nan 8.380 nan 0.000 0.484 73 M N 1.442 120.849 119.600 -0.321 0.000 2.267 73 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 73 M C 1.836 178.048 176.300 -0.146 0.000 1.063 73 M CA 1.333 56.581 55.300 -0.088 0.000 1.090 73 M CB -1.085 31.524 32.600 0.016 0.000 1.392 73 M HN 0.699 nan 8.290 nan 0.000 0.422 74 Q N 0.425 120.106 119.800 -0.199 0.000 2.135 74 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 74 Q C 1.905 177.830 176.000 -0.126 0.000 0.981 74 Q CA 1.894 57.618 55.803 -0.132 0.000 0.856 74 Q CB -0.089 28.578 28.738 -0.119 0.000 0.902 74 Q HN 0.660 nan 8.270 nan 0.000 0.425 75 E N -0.110 119.939 120.200 -0.252 0.000 2.110 75 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 75 E C 2.095 178.728 176.600 0.054 0.000 0.988 75 E CA 0.912 57.227 56.400 -0.140 0.000 0.804 75 E CB -0.071 29.473 29.700 -0.261 0.000 0.745 75 E HN 0.326 nan 8.360 nan 0.000 0.458 76 L N 1.374 122.694 121.223 0.161 0.000 2.027 76 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 76 L C 1.847 178.812 176.870 0.159 0.000 1.074 76 L CA 1.894 56.900 54.840 0.275 0.000 0.745 76 L CB -0.304 41.998 42.059 0.405 0.000 0.898 76 L HN 0.076 nan 8.230 nan 0.000 0.433 77 E N -0.435 119.822 120.200 0.096 0.000 2.110 77 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 77 E C 2.215 178.858 176.600 0.071 0.000 0.988 77 E CA 1.551 57.991 56.400 0.067 0.000 0.804 77 E CB -0.252 29.454 29.700 0.011 0.000 0.745 77 E HN 0.546 nan 8.360 nan 0.000 0.458 78 I N 1.104 121.705 120.570 0.052 0.000 2.614 78 I HA -0.206 3.964 4.170 -0.000 0.000 0.258 78 I C 0.795 176.959 176.117 0.079 0.000 1.189 78 I CA 1.208 62.540 61.300 0.053 0.000 1.462 78 I CB 0.105 38.120 38.000 0.026 0.000 1.092 78 I HN 0.010 nan 8.210 nan 0.000 0.442 79 N N -0.406 118.354 118.700 0.100 0.000 2.230 79 N HA 0.225 4.965 4.740 -0.000 0.000 0.202 79 N C -0.301 175.293 175.510 0.141 0.000 1.119 79 N CA -0.120 53.000 53.050 0.117 0.000 0.851 79 N CB 0.247 38.805 38.487 0.119 0.000 0.990 79 N HN 0.170 nan 8.380 nan 0.000 0.497 80 L N 1.369 122.684 121.223 0.153 0.000 2.536 80 L HA 0.115 4.455 4.340 -0.000 0.000 0.282 80 L C 1.402 178.369 176.870 0.162 0.000 1.147 80 L CA -0.516 54.433 54.840 0.183 0.000 0.936 80 L CB 0.451 42.654 42.059 0.239 0.000 1.279 80 L HN 0.248 nan 8.230 nan 0.000 0.461 81 A N 2.679 125.577 122.820 0.129 0.000 1.972 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 81 A C 1.175 178.758 177.584 -0.002 0.000 1.169 81 A CA 1.525 53.595 52.037 0.055 0.000 0.635 81 A CB 0.059 19.060 19.000 0.001 0.000 0.810 81 A HN 0.630 nan 8.150 nan 0.000 0.446 82 S N -3.298 112.425 115.700 0.038 0.000 2.655 82 S HA 0.621 5.091 4.470 -0.000 0.000 0.266 82 S C -1.612 173.059 174.600 0.118 0.000 1.149 82 S CA -0.146 58.045 58.200 -0.015 0.000 0.818 82 S CB 0.602 63.702 63.200 -0.167 0.000 1.130 82 S HN 1.278 nan 8.310 nan 0.000 0.476 83 F N -0.536 119.392 119.950 -0.037 0.000 2.741 83 F HA 0.903 5.430 4.527 0.000 0.000 0.311 83 F C -0.993 174.772 175.800 -0.058 0.000 1.149 83 F CA -0.800 57.153 58.000 -0.078 0.000 0.930 83 F CB 0.893 39.934 39.000 0.069 0.000 1.312 83 F HN 0.756 nan 8.300 nan 0.000 0.450 84 A N 1.440 124.312 122.820 0.086 0.000 2.355 84 A HA 0.949 5.269 4.320 -0.000 0.000 0.317 84 A C 0.147 177.890 177.584 0.265 0.000 1.094 84 A CA -0.375 51.703 52.037 0.069 0.000 0.764 84 A CB 0.609 19.594 19.000 -0.026 0.000 1.230 84 A HN 2.686 nan 8.150 nan 0.000 0.448 85 G N 0.784 109.742 108.800 0.263 0.000 2.603 85 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 85 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 85 G C -0.626 174.415 174.900 0.235 0.000 1.286 85 G CA -0.535 44.720 45.100 0.260 0.000 0.871 85 G HN 0.971 nan 8.290 nan 0.000 0.568 86 Q N -1.102 118.628 119.800 -0.117 0.000 2.318 86 Q HA 0.714 5.053 4.340 -0.000 0.000 0.222 86 Q C 0.201 176.031 176.000 -0.285 0.000 1.003 86 Q CA -0.278 55.350 55.803 -0.292 0.000 0.936 86 Q CB 1.445 29.751 28.738 -0.720 0.000 1.204 86 Q HN 0.529 nan 8.270 nan 0.000 0.524 87 I N 0.949 121.417 120.570 -0.169 0.000 2.545 87 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 87 I C -0.791 175.349 176.117 0.039 0.000 1.040 87 I CA -0.586 60.618 61.300 -0.159 0.000 1.068 87 I CB 2.082 39.845 38.000 -0.394 0.000 1.251 87 I HN 0.443 nan 8.210 nan 0.000 0.424 88 Q N 4.490 124.318 119.800 0.046 0.000 2.340 88 Q HA 0.833 5.173 4.340 -0.000 0.000 0.268 88 Q C -1.203 174.732 176.000 -0.108 0.000 1.031 88 Q CA -0.749 55.053 55.803 -0.003 0.000 0.804 88 Q CB 2.994 31.728 28.738 -0.006 0.000 1.286 88 Q HN 0.754 nan 8.270 nan 0.000 0.448 89 A N 2.322 125.082 122.820 -0.100 0.000 2.572 89 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 89 A C -1.648 175.895 177.584 -0.069 0.000 1.072 89 A CA -0.565 51.407 52.037 -0.109 0.000 0.691 89 A CB 1.611 20.523 19.000 -0.146 0.000 1.291 89 A HN 0.821 nan 8.150 nan 0.000 0.404 90 D N -0.942 119.424 120.400 -0.056 0.000 2.921 90 D HA 0.230 4.870 4.640 -0.000 0.000 0.329 90 D C 0.558 176.842 176.300 -0.027 0.000 1.293 90 D CA 0.170 54.147 54.000 -0.038 0.000 0.964 90 D CB -0.134 40.647 40.800 -0.033 0.000 1.435 90 D HN 0.490 nan 8.370 nan 0.000 0.548 91 E N -0.622 119.566 120.200 -0.020 0.000 2.347 91 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 91 E C 0.055 176.660 176.600 0.008 0.000 1.008 91 E CA 0.854 57.247 56.400 -0.012 0.000 0.852 91 E CB -0.193 29.498 29.700 -0.014 0.000 0.783 91 E HN 0.323 nan 8.360 nan 0.000 0.505 92 D N 0.744 121.149 120.400 0.008 0.000 2.301 92 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 92 D C 0.719 177.037 176.300 0.029 0.000 0.979 92 D CA 0.767 54.779 54.000 0.021 0.000 0.874 92 D CB 0.414 41.218 40.800 0.007 0.000 0.968 92 D HN 0.476 nan 8.370 nan 0.000 0.510 93 Q N -0.709 119.098 119.800 0.012 0.000 2.756 93 Q HA 0.460 4.800 4.340 -0.000 0.000 0.295 93 Q C -1.666 174.312 176.000 -0.037 0.000 0.903 93 Q CA -0.804 55.002 55.803 0.005 0.000 0.768 93 Q CB 1.682 30.416 28.738 -0.006 0.000 1.472 93 Q HN 0.018 nan 8.270 nan 0.000 0.416 94 I N 0.629 121.163 120.570 -0.060 0.000 2.509 94 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 94 I C -1.323 174.675 176.117 -0.198 0.000 1.020 94 I CA -0.948 60.236 61.300 -0.192 0.000 1.088 94 I CB 1.805 39.635 38.000 -0.282 0.000 1.267 94 I HN 0.745 nan 8.210 nan 0.000 0.430 95 R N 6.924 127.277 120.500 -0.244 0.000 2.409 95 R HA 0.457 4.797 4.340 -0.000 0.000 0.313 95 R C -1.967 174.257 176.300 -0.127 0.000 0.953 95 R CA -0.489 55.550 56.100 -0.101 0.000 0.849 95 R CB 0.909 31.189 30.300 -0.033 0.000 1.171 95 R HN 0.461 nan 8.270 nan 0.000 0.458 96 F N 5.323 125.363 119.950 0.150 0.000 2.394 96 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 96 F C -0.112 175.858 175.800 0.284 0.000 1.105 96 F CA -0.216 57.881 58.000 0.162 0.000 1.124 96 F CB 1.010 40.075 39.000 0.108 0.000 1.145 96 F HN 0.474 nan 8.300 nan 0.000 0.505 97 Y N 1.310 121.763 120.300 0.254 0.000 2.624 97 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 97 Y C -1.960 174.085 175.900 0.243 0.000 1.155 97 Y CA -2.065 56.158 58.100 0.205 0.000 1.046 97 Y CB 0.979 39.506 38.460 0.112 0.000 1.316 97 Y HN 0.489 nan 8.280 nan 0.000 0.457 98 F N 0.000 120.057 119.950 0.179 0.000 2.286 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 98 F CA 0.000 58.052 58.000 0.086 0.000 1.383 98 F CB 0.000 39.042 39.000 0.070 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574