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 1qwi_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIHKKGQAHW ESDIKRGKGT VSTESGVLNQ QPYGFNTRFE GEKGTNPEEL DATA SEQUENCE IGAAHAACFS XALSLXLGEA GFTPTSIDTT ADVSLDKVDA GFAITKIALK DATA SEQUENCE SEVAVPGIDA STFDGIIQKA KAGCPVSQVL KAEITLDYQL KS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.682 174.700 -0.031 0.000 1.109 2 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.795 68.868 -0.122 0.000 0.612 3 I N 3.289 123.802 120.570 -0.095 0.000 2.325 3 I HA 0.380 4.598 4.170 0.079 0.000 0.291 3 I C -0.222 175.808 176.117 -0.145 0.000 1.019 3 I CA -0.574 60.697 61.300 -0.050 0.000 1.302 3 I CB 0.697 38.677 38.000 -0.034 0.000 1.401 3 I HN 0.644 nan 8.210 nan 0.000 0.485 4 H N 5.982 125.053 119.070 0.001 0.000 2.511 4 H HA 0.478 5.081 4.556 0.079 0.000 0.328 4 H C -0.746 174.583 175.328 0.002 0.000 1.044 4 H CA -0.705 55.343 56.048 0.001 0.000 1.212 4 H CB 1.085 30.848 29.762 0.002 0.000 1.428 4 H HN 0.263 nan 8.280 nan 0.000 0.483 5 K N 2.867 123.324 120.400 0.094 0.000 2.371 5 K HA 0.463 4.831 4.320 0.079 0.000 0.251 5 K C -0.633 176.000 176.600 0.055 0.000 0.934 5 K CA -0.776 55.545 56.287 0.057 0.000 0.798 5 K CB 2.583 35.098 32.500 0.025 0.000 1.204 5 K HN 0.569 nan 8.250 nan 0.000 0.427 6 K N 0.334 120.760 120.400 0.043 0.000 2.318 6 K HA 0.706 5.074 4.320 0.079 0.000 0.249 6 K C -0.121 176.492 176.600 0.022 0.000 0.942 6 K CA -1.017 55.291 56.287 0.036 0.000 0.808 6 K CB 2.280 34.802 32.500 0.037 0.000 1.189 6 K HN 0.732 nan 8.250 nan 0.000 0.428 7 G N 0.900 109.710 108.800 0.018 0.000 2.574 7 G HA2 0.542 4.549 3.960 0.079 0.000 0.299 7 G HA3 0.542 4.549 3.960 0.079 0.000 0.299 7 G C -1.563 173.347 174.900 0.017 0.000 1.298 7 G CA -0.530 44.575 45.100 0.008 0.000 0.952 7 G HN 0.589 nan 8.290 nan 0.000 0.477 8 Q N -1.051 118.761 119.800 0.019 0.000 2.511 8 Q HA 0.810 5.197 4.340 0.079 0.000 0.289 8 Q C -1.258 174.778 176.000 0.059 0.000 1.021 8 Q CA -1.290 54.539 55.803 0.044 0.000 0.785 8 Q CB 2.370 31.140 28.738 0.054 0.000 1.472 8 Q HN 1.267 nan 8.270 nan 0.000 0.411 9 A N 0.603 123.490 122.820 0.112 0.000 2.606 9 A HA 0.705 5.073 4.320 0.079 0.000 0.293 9 A C -2.137 175.621 177.584 0.290 0.000 1.082 9 A CA -0.534 51.619 52.037 0.194 0.000 0.685 9 A CB 1.866 20.964 19.000 0.164 0.000 1.284 9 A HN 0.858 nan 8.150 nan 0.000 0.408 10 H N 0.339 119.570 119.070 0.268 0.000 2.717 10 H HA 0.693 5.296 4.556 0.079 0.000 0.366 10 H C -1.728 173.789 175.328 0.314 0.000 1.132 10 H CA -0.499 55.685 56.048 0.227 0.000 1.180 10 H CB 1.300 31.138 29.762 0.127 0.000 1.678 10 H HN 0.791 nan 8.280 nan 0.000 0.537 11 W N 5.922 126.860 121.300 -0.603 0.000 3.127 11 W HA 0.350 5.058 4.660 0.080 0.000 0.330 11 W C -1.645 174.568 176.519 -0.510 0.000 1.187 11 W CA -0.689 56.410 57.345 -0.412 0.000 1.198 11 W CB 2.292 31.650 29.460 -0.169 0.000 1.408 11 W HN 0.872 nan 8.180 nan 0.000 0.529 12 E N 3.489 123.251 120.200 -0.730 0.000 2.314 12 E HA 0.555 4.953 4.350 0.079 0.000 0.272 12 E C -0.342 176.094 176.600 -0.273 0.000 0.884 12 E CA -0.610 55.593 56.400 -0.329 0.000 0.753 12 E CB 2.237 31.814 29.700 -0.205 0.000 1.213 12 E HN 0.440 nan 8.360 nan 0.000 0.432 13 S N 1.325 117.013 115.700 -0.020 0.000 3.633 13 S HA -0.219 4.299 4.470 0.079 0.000 0.637 13 S C -0.291 174.439 174.600 0.217 0.000 2.289 13 S CA 1.058 59.284 58.200 0.043 0.000 2.476 13 S CB -1.238 61.938 63.200 -0.040 0.000 0.330 13 S HN 1.030 nan 8.310 nan 0.000 1.787 14 D N 0.259 120.759 120.400 0.166 0.000 2.398 14 D HA 0.438 5.126 4.640 0.079 0.000 0.264 14 D C 1.325 177.835 176.300 0.349 0.000 1.263 14 D CA 0.123 54.244 54.000 0.202 0.000 1.037 14 D CB -0.121 40.725 40.800 0.077 0.000 1.101 14 D HN 0.481 nan 8.370 nan 0.000 0.551 15 I N -1.106 119.584 120.570 0.201 0.000 2.584 15 I HA 0.023 4.240 4.170 0.079 0.000 0.255 15 I C 2.274 178.462 176.117 0.119 0.000 1.145 15 I CA 1.648 63.083 61.300 0.224 0.000 1.462 15 I CB -0.749 37.253 38.000 0.003 0.000 1.102 15 I HN 0.506 nan 8.210 nan 0.000 0.433 16 K N 0.645 121.031 120.400 -0.023 0.000 2.166 16 K HA 0.258 4.625 4.320 0.079 0.000 0.201 16 K C 2.274 178.869 176.600 -0.009 0.000 1.052 16 K CA 1.189 57.423 56.287 -0.089 0.000 0.969 16 K CB -1.047 nan 32.500 nan 0.000 0.761 16 K HN 0.420 nan 8.250 nan 0.000 0.459 17 R N 0.652 121.156 120.500 0.007 0.000 2.365 17 R HA 0.417 4.804 4.340 0.079 0.000 0.223 17 R C 1.480 177.753 176.300 -0.046 0.000 0.899 17 R CA 0.535 56.627 56.100 -0.014 0.000 1.059 17 R CB -0.491 nan 30.300 nan 0.000 1.086 17 R HN 0.653 nan 8.270 nan 0.000 0.522 18 G N 0.756 109.548 108.800 -0.015 0.000 2.580 18 G HA2 0.497 4.505 3.960 0.079 0.000 0.278 18 G HA3 0.497 4.505 3.960 0.079 0.000 0.278 18 G C -0.201 174.373 174.900 -0.545 0.000 1.212 18 G CA -0.002 44.976 45.100 -0.204 0.000 0.939 18 G HN 0.615 nan 8.290 nan 0.000 0.513 19 K N -1.304 118.425 120.400 -1.119 0.000 2.522 19 K HA 0.784 5.152 4.320 0.079 0.000 0.275 19 K C -0.600 175.053 176.600 -1.578 0.000 1.006 19 K CA -0.975 54.595 56.287 -1.195 0.000 0.890 19 K CB 1.883 34.069 32.500 -0.522 0.000 1.475 19 K HN 0.927 nan 8.250 nan 0.000 0.441 20 G N -0.115 108.056 108.800 -1.048 0.000 2.727 20 G HA2 0.684 4.692 3.960 0.079 0.000 0.289 20 G HA3 0.684 4.692 3.960 0.079 0.000 0.289 20 G C -1.352 173.556 174.900 0.013 0.000 1.418 20 G CA -0.612 44.211 45.100 -0.462 0.000 0.818 20 G HN 0.846 nan 8.290 nan 0.000 0.486 21 T N -3.039 111.756 114.554 0.402 0.000 2.896 21 T HA 0.750 5.148 4.350 0.079 0.000 0.297 21 T C -1.361 173.595 174.700 0.427 0.000 1.108 21 T CA -0.875 61.472 62.100 0.411 0.000 1.004 21 T CB 1.826 70.820 68.868 0.211 0.000 1.159 21 T HN 1.489 nan 8.240 nan 0.000 0.499 22 V N 0.834 120.871 119.914 0.205 0.000 2.789 22 V HA 0.848 5.016 4.120 0.079 0.000 0.311 22 V C -1.110 175.002 176.094 0.030 0.000 1.073 22 V CA -0.223 62.093 62.300 0.027 0.000 0.921 22 V CB 2.140 33.840 31.823 -0.205 0.000 1.009 22 V HN 1.289 nan 8.190 nan 0.000 0.426 23 S N 2.802 118.514 115.700 0.020 0.000 2.618 23 S HA 0.836 5.353 4.470 0.079 0.000 0.277 23 S C -0.623 173.981 174.600 0.007 0.000 1.138 23 S CA -0.437 57.773 58.200 0.018 0.000 0.844 23 S CB 2.251 65.469 63.200 0.030 0.000 1.127 23 S HN 1.141 nan 8.310 nan 0.000 0.474 24 T N -1.871 112.687 114.554 0.007 0.000 2.907 24 T HA 0.463 4.861 4.350 0.079 0.000 0.292 24 T C 0.834 175.541 174.700 0.010 0.000 1.043 24 T CA -0.860 61.244 62.100 0.006 0.000 1.003 24 T CB 1.520 70.389 68.868 0.002 0.000 1.084 24 T HN 0.747 nan 8.240 nan 0.000 0.483 25 E N 1.207 121.414 120.200 0.013 0.000 2.204 25 E HA -0.176 4.221 4.350 0.079 0.000 0.195 25 E C 1.851 178.458 176.600 0.011 0.000 0.990 25 E CA 1.503 57.911 56.400 0.014 0.000 0.821 25 E CB -0.352 29.358 29.700 0.017 0.000 0.750 25 E HN 0.674 nan 8.360 nan 0.000 0.477 26 S N -0.097 115.609 115.700 0.010 0.000 2.447 26 S HA 0.086 4.604 4.470 0.079 0.000 0.233 26 S C 1.867 176.471 174.600 0.007 0.000 1.006 26 S CA 0.677 58.882 58.200 0.009 0.000 0.957 26 S CB -0.219 62.986 63.200 0.008 0.000 0.773 26 S HN 0.690 nan 8.310 nan 0.000 0.507 27 G N 0.387 109.192 108.800 0.007 0.000 2.195 27 G HA2 -0.364 3.643 3.960 0.079 0.000 0.246 27 G HA3 -0.364 3.643 3.960 0.079 0.000 0.246 27 G C 0.991 175.894 174.900 0.006 0.000 0.984 27 G CA 0.557 45.661 45.100 0.007 0.000 0.633 27 G HN 1.409 nan 8.290 nan 0.000 0.525 28 V N -1.373 118.544 119.914 0.005 0.000 2.392 28 V HA 0.247 4.414 4.120 0.079 0.000 0.249 28 V C 1.394 177.491 176.094 0.005 0.000 1.059 28 V CA 1.820 64.123 62.300 0.005 0.000 1.051 28 V CB -0.365 31.461 31.823 0.004 0.000 0.658 28 V HN 0.458 nan 8.190 nan 0.000 0.455 29 L N 2.037 123.263 121.223 0.004 0.000 2.287 29 L HA 0.573 4.961 4.340 0.079 0.000 0.287 29 L C -0.510 176.367 176.870 0.011 0.000 1.022 29 L CA -0.184 54.659 54.840 0.005 0.000 0.814 29 L CB 1.396 43.453 42.059 -0.003 0.000 1.217 29 L HN 0.251 nan 8.230 nan 0.000 0.420 30 N N 4.001 122.710 118.700 0.015 0.000 2.617 30 N HA 0.189 4.976 4.740 0.079 0.000 0.263 30 N C -0.660 174.864 175.510 0.023 0.000 1.074 30 N CA -0.322 52.738 53.050 0.016 0.000 0.841 30 N CB 0.924 39.416 38.487 0.010 0.000 1.221 30 N HN 0.559 nan 8.380 nan 0.000 0.529 31 Q N -0.043 119.778 119.800 0.035 0.000 2.453 31 Q HA -0.288 4.099 4.340 0.079 0.000 0.294 31 Q C -0.645 175.394 176.000 0.066 0.000 1.295 31 Q CA 0.646 56.480 55.803 0.053 0.000 0.853 31 Q CB -0.966 27.786 28.738 0.024 0.000 1.193 31 Q HN 0.618 nan 8.270 nan 0.000 0.461 32 Q N 1.098 120.940 119.800 0.070 0.000 2.297 32 Q HA 0.199 4.586 4.340 0.079 0.000 0.267 32 Q C -2.357 173.727 176.000 0.139 0.000 1.006 32 Q CA -1.537 54.310 55.803 0.075 0.000 0.896 32 Q CB 0.858 29.626 28.738 0.050 0.000 1.186 32 Q HN 0.023 nan 8.270 nan 0.000 0.392 33 P HA 0.091 nan 4.420 nan 0.000 0.269 33 P C -1.637 175.808 177.300 0.242 0.000 1.209 33 P CA 0.219 63.404 63.100 0.141 0.000 0.776 33 P CB 0.264 31.999 31.700 0.057 0.000 0.876 34 Y N 0.011 120.344 120.300 0.055 0.000 2.641 34 Y HA 0.798 5.393 4.550 0.075 0.000 0.333 34 Y C -0.535 175.471 175.900 0.177 0.000 1.174 34 Y CA -0.896 57.258 58.100 0.089 0.000 1.057 34 Y CB 0.738 39.254 38.460 0.094 0.000 1.322 34 Y HN 0.721 nan 8.280 nan 0.000 0.457 35 G N 0.905 109.755 108.800 0.083 0.000 2.427 35 G HA2 0.222 4.229 3.960 0.079 0.000 0.306 35 G HA3 0.222 4.229 3.960 0.079 0.000 0.306 35 G C -1.032 174.024 174.900 0.259 0.000 1.280 35 G CA -0.334 44.866 45.100 0.166 0.000 0.837 35 G HN 0.890 nan 8.290 nan 0.000 0.482 36 F N 1.997 122.093 119.950 0.243 0.000 2.126 36 F HA -0.139 4.443 4.527 0.093 0.000 0.299 36 F C 2.793 178.705 175.800 0.186 0.000 1.096 36 F CA 2.601 60.759 58.000 0.265 0.000 1.255 36 F CB 0.024 39.173 39.000 0.248 0.000 0.997 36 F HN 0.514 nan 8.300 nan 0.000 0.479 37 N N 0.070 118.905 118.700 0.224 0.000 2.025 37 N HA -0.244 4.543 4.740 0.079 0.000 0.194 37 N C 1.718 177.217 175.510 -0.017 0.000 1.044 37 N CA 2.732 55.843 53.050 0.101 0.000 0.851 37 N CB -1.786 36.772 38.487 0.118 0.000 1.036 37 N HN 0.435 nan 8.380 nan 0.000 0.422 38 T N -2.193 112.359 114.554 -0.004 0.000 2.951 38 T HA 0.018 4.416 4.350 0.079 0.000 0.268 38 T C 2.067 176.681 174.700 -0.143 0.000 1.073 38 T CA 0.777 62.855 62.100 -0.038 0.000 1.134 38 T CB -0.005 68.877 68.868 0.025 0.000 0.884 38 T HN 0.259 nan 8.240 nan 0.000 0.479 39 R N -0.673 119.668 120.500 -0.265 0.000 2.090 39 R HA 0.238 4.625 4.340 0.079 0.000 0.219 39 R C 1.196 176.994 176.300 -0.835 0.000 1.100 39 R CA 0.743 56.493 56.100 -0.583 0.000 0.991 39 R CB 0.065 29.877 30.300 -0.814 0.000 0.893 39 R HN 0.459 nan 8.270 nan 0.000 0.443 40 F N -0.214 119.440 119.950 -0.495 0.000 2.727 40 F HA 0.269 4.826 4.527 0.050 0.000 0.302 40 F C 1.222 176.788 175.800 -0.390 0.000 1.107 40 F CA -0.111 57.538 58.000 -0.585 0.000 1.277 40 F CB 0.697 39.065 39.000 -1.053 0.000 1.079 40 F HN -0.127 nan 8.300 nan 0.000 0.594 41 E N -0.001 120.100 120.200 -0.165 0.000 2.501 41 E HA 0.242 4.639 4.350 0.079 0.000 0.201 41 E C 1.767 178.354 176.600 -0.021 0.000 1.016 41 E CA 0.493 56.868 56.400 -0.041 0.000 0.920 41 E CB 0.112 29.828 29.700 0.027 0.000 1.023 41 E HN 0.326 nan 8.360 nan 0.000 0.474 42 G N 2.315 111.084 108.800 -0.052 0.000 2.175 42 G HA2 -0.367 3.640 3.960 0.079 0.000 0.265 42 G HA3 -0.367 3.640 3.960 0.079 0.000 0.265 42 G C 0.257 175.145 174.900 -0.019 0.000 0.979 42 G CA 0.823 45.903 45.100 -0.034 0.000 0.663 42 G HN 0.384 nan 8.290 nan 0.000 0.533 43 E N 0.532 120.724 120.200 -0.014 0.000 2.360 43 E HA 0.321 4.718 4.350 0.079 0.000 0.269 43 E C 0.816 177.414 176.600 -0.003 0.000 1.022 43 E CA -0.544 55.858 56.400 0.002 0.000 0.887 43 E CB 0.303 30.014 29.700 0.018 0.000 0.990 43 E HN 0.328 nan 8.360 nan 0.000 0.426 44 K N 2.681 123.082 120.400 0.002 0.000 2.484 44 K HA 0.194 4.561 4.320 0.079 0.000 0.280 44 K C -0.317 176.288 176.600 0.008 0.000 1.013 44 K CA 0.884 57.172 56.287 0.001 0.000 1.029 44 K CB 0.202 32.704 32.500 0.004 0.000 0.902 44 K HN 0.663 nan 8.250 nan 0.000 0.481 45 G N 1.489 110.292 108.800 0.006 0.000 2.347 45 G HA2 0.012 4.019 3.960 0.079 0.000 0.303 45 G HA3 0.012 4.019 3.960 0.079 0.000 0.303 45 G C -0.868 174.041 174.900 0.016 0.000 1.481 45 G CA -0.732 44.381 45.100 0.021 0.000 0.914 45 G HN 0.580 nan 8.290 nan 0.000 0.638 46 T N -0.500 114.072 114.554 0.030 0.000 2.748 46 T HA 0.563 4.960 4.350 0.079 0.000 0.304 46 T C 0.435 175.138 174.700 0.005 0.000 1.041 46 T CA 0.802 62.905 62.100 0.005 0.000 1.033 46 T CB 0.134 68.999 68.868 -0.005 0.000 0.995 46 T HN 1.387 nan 8.240 nan 0.000 0.536 47 N N 0.987 119.654 118.700 -0.055 0.000 3.046 47 N HA 0.376 5.163 4.740 0.079 0.000 0.243 47 N C -2.776 172.651 175.510 -0.137 0.000 1.452 47 N CA -1.278 51.717 53.050 -0.092 0.000 0.882 47 N CB 0.815 39.230 38.487 -0.120 0.000 1.425 47 N HN 0.107 nan 8.380 nan 0.000 0.517 48 P HA -0.104 nan 4.420 nan 0.000 0.216 48 P C 0.509 177.747 177.300 -0.103 0.000 1.150 48 P CA 1.387 64.403 63.100 -0.140 0.000 0.837 48 P CB 0.217 31.839 31.700 -0.131 0.000 0.786 49 E N 0.022 120.156 120.200 -0.110 0.000 2.058 49 E HA -0.222 4.176 4.350 0.079 0.000 0.194 49 E C 2.005 178.572 176.600 -0.054 0.000 0.997 49 E CA 1.606 57.958 56.400 -0.079 0.000 0.801 49 E CB -0.912 28.731 29.700 -0.094 0.000 0.746 49 E HN 0.554 nan 8.360 nan 0.000 0.450 50 E N 0.617 120.782 120.200 -0.058 0.000 2.150 50 E HA -0.147 4.250 4.350 0.079 0.000 0.193 50 E C 1.980 178.564 176.600 -0.027 0.000 0.985 50 E CA 0.843 57.222 56.400 -0.036 0.000 0.814 50 E CB -0.391 29.288 29.700 -0.035 0.000 0.752 50 E HN 0.219 nan 8.360 nan 0.000 0.466 51 L N 0.682 121.879 121.223 -0.042 0.000 2.056 51 L HA -0.103 4.284 4.340 0.079 0.000 0.207 51 L C 2.645 179.504 176.870 -0.019 0.000 1.078 51 L CA 0.962 55.781 54.840 -0.035 0.000 0.749 51 L CB -0.353 41.670 42.059 -0.059 0.000 0.901 51 L HN 0.180 nan 8.230 nan 0.000 0.433 52 I N -0.109 120.446 120.570 -0.025 0.000 2.252 52 I HA -0.194 4.023 4.170 0.079 0.000 0.245 52 I C 2.615 178.751 176.117 0.031 0.000 1.102 52 I CA 1.376 62.669 61.300 -0.012 0.000 1.385 52 I CB -0.769 37.214 38.000 -0.029 0.000 1.064 52 I HN 0.277 nan 8.210 nan 0.000 0.414 53 G N 0.517 109.336 108.800 0.031 0.000 2.418 53 G HA2 -0.245 3.762 3.960 0.079 0.000 0.217 53 G HA3 -0.245 3.762 3.960 0.079 0.000 0.217 53 G C 1.863 176.802 174.900 0.064 0.000 1.158 53 G CA 0.829 45.965 45.100 0.059 0.000 0.771 53 G HN 0.487 nan 8.290 nan 0.000 0.545 54 A N 1.207 124.049 122.820 0.037 0.000 1.902 54 A HA 0.258 4.625 4.320 0.079 0.000 0.217 54 A C 2.834 180.453 177.584 0.059 0.000 1.181 54 A CA 2.288 54.347 52.037 0.037 0.000 0.623 54 A CB -0.837 18.173 19.000 0.017 0.000 0.818 54 A HN 0.800 nan 8.150 nan 0.000 0.443 55 A N -1.225 121.629 122.820 0.057 0.000 1.883 55 A HA -0.232 4.136 4.320 0.079 0.000 0.217 55 A C 2.083 179.747 177.584 0.132 0.000 1.186 55 A CA 1.890 53.967 52.037 0.066 0.000 0.624 55 A CB -1.025 17.995 19.000 0.032 0.000 0.822 55 A HN 0.802 nan 8.150 nan 0.000 0.444 56 H N -0.824 118.259 119.070 0.021 0.000 2.321 56 H HA -0.043 4.557 4.556 0.074 0.000 0.300 56 H C 2.402 177.780 175.328 0.084 0.000 1.087 56 H CA 0.987 57.057 56.048 0.038 0.000 1.319 56 H CB 0.009 29.774 29.762 0.004 0.000 1.379 56 H HN 0.482 nan 8.280 nan 0.000 0.501 57 A N 1.012 123.902 122.820 0.117 0.000 1.908 57 A HA -0.175 4.193 4.320 0.079 0.000 0.218 57 A C 2.554 180.224 177.584 0.143 0.000 1.181 57 A CA 1.632 53.716 52.037 0.079 0.000 0.627 57 A CB -1.064 17.963 19.000 0.045 0.000 0.818 57 A HN 0.599 nan 8.150 nan 0.000 0.445 58 A N -1.263 121.623 122.820 0.111 0.000 1.902 58 A HA -0.191 4.176 4.320 0.079 0.000 0.217 58 A C 2.430 180.064 177.584 0.085 0.000 1.181 58 A CA 1.705 53.791 52.037 0.082 0.000 0.623 58 A CB -1.367 17.668 19.000 0.058 0.000 0.818 58 A HN 0.814 nan 8.150 nan 0.000 0.443 59 C N -1.510 117.863 119.300 0.122 0.000 2.446 59 C HA -0.045 4.462 4.460 0.079 0.000 0.277 59 C C 2.444 177.507 174.990 0.121 0.000 1.275 59 C CA 1.093 60.179 59.018 0.112 0.000 1.727 59 C CB -1.517 26.308 27.740 0.141 0.000 2.010 59 C HN 0.647 nan 8.230 nan 0.000 0.486 60 F N 2.351 122.323 119.950 0.037 0.000 2.095 60 F HA 0.057 4.635 4.527 0.086 0.000 0.298 60 F C 1.708 177.492 175.800 -0.027 0.000 1.104 60 F CA 1.630 59.622 58.000 -0.013 0.000 1.232 60 F CB -0.894 38.045 39.000 -0.102 0.000 0.987 60 F HN 0.150 nan 8.300 nan 0.000 0.475 64 L N 1.128 122.127 121.223 -0.373 0.000 2.017 64 L HA -0.019 4.368 4.340 0.079 0.000 0.208 64 L C 2.383 179.135 176.870 -0.196 0.000 1.073 64 L CA 3.110 57.720 54.840 -0.383 0.000 0.745 64 L CB -0.570 41.134 42.059 -0.591 0.000 0.894 64 L HN 0.497 nan 8.230 nan 0.000 0.432 65 S N -0.806 114.804 115.700 -0.150 0.000 2.359 65 S HA -0.143 4.374 4.470 0.079 0.000 0.224 65 S C 1.212 175.786 174.600 -0.042 0.000 1.035 65 S CA 0.872 59.032 58.200 -0.066 0.000 1.018 65 S CB -0.630 62.539 63.200 -0.051 0.000 0.876 65 S HN 0.290 nan 8.310 nan 0.000 0.448 69 G N 0.505 109.352 108.800 0.079 0.000 2.418 69 G HA2 -0.204 3.803 3.960 0.079 0.000 0.217 69 G HA3 -0.204 3.803 3.960 0.079 0.000 0.217 69 G C 1.052 175.967 174.900 0.025 0.000 1.158 69 G CA 1.144 46.272 45.100 0.048 0.000 0.771 69 G HN 0.439 nan 8.290 nan 0.000 0.545 70 E N 0.396 120.610 120.200 0.024 0.000 2.338 70 E HA 0.064 4.462 4.350 0.079 0.000 0.197 70 E C 2.337 178.948 176.600 0.018 0.000 1.007 70 E CA 0.518 56.924 56.400 0.010 0.000 0.849 70 E CB -0.011 29.692 29.700 0.005 0.000 0.774 70 E HN 0.455 nan 8.360 nan 0.000 0.506 71 A N 0.187 123.046 122.820 0.065 0.000 2.348 71 A HA 0.390 4.757 4.320 0.079 0.000 0.224 71 A C 1.436 178.954 177.584 -0.110 0.000 1.227 71 A CA 0.466 52.558 52.037 0.092 0.000 0.885 71 A CB 0.148 19.333 19.000 0.308 0.000 0.933 71 A HN 0.240 nan 8.150 nan 0.000 0.506 72 G N -1.346 107.368 108.800 -0.143 0.000 2.149 72 G HA2 -0.220 3.787 3.960 0.079 0.000 0.235 72 G HA3 -0.220 3.787 3.960 0.079 0.000 0.235 72 G C -0.271 174.336 174.900 -0.488 0.000 1.018 72 G CA 0.218 45.130 45.100 -0.314 0.000 0.728 72 G HN 0.327 nan 8.290 nan 0.000 0.508 73 F N -0.298 119.656 119.950 0.007 0.000 2.561 73 F HA 0.801 5.376 4.527 0.080 0.000 0.321 73 F C 0.597 176.401 175.800 0.008 0.000 1.065 73 F CA 0.084 58.093 58.000 0.014 0.000 0.934 73 F CB 2.243 41.264 39.000 0.035 0.000 1.215 73 F HN 0.298 nan 8.300 nan 0.000 0.471 74 T N 2.693 117.378 114.554 0.217 0.000 2.833 74 T HA 0.575 4.972 4.350 0.079 0.000 0.297 74 T C -2.817 171.941 174.700 0.095 0.000 1.015 74 T CA -1.988 60.180 62.100 0.113 0.000 0.963 74 T CB 0.563 nan 68.868 nan 0.000 0.955 74 T HN 0.194 nan 8.240 nan 0.000 0.449 75 P HA 0.250 nan 4.420 nan 0.000 0.276 75 P C 0.575 177.888 177.300 0.022 0.000 1.235 75 P CA -0.126 62.998 63.100 0.040 0.000 0.772 75 P CB 1.314 33.034 31.700 0.034 0.000 0.871 76 T N 1.008 115.569 114.554 0.011 0.000 2.812 76 T HA -0.003 4.394 4.350 0.079 0.000 0.264 76 T C 0.921 175.624 174.700 0.005 0.000 1.042 76 T CA 1.358 63.461 62.100 0.006 0.000 1.140 76 T CB -0.152 68.715 68.868 -0.002 0.000 0.870 76 T HN 0.749 nan 8.240 nan 0.000 0.445 77 S N -0.362 115.340 115.700 0.003 0.000 2.537 77 S HA 0.663 5.180 4.470 0.079 0.000 0.271 77 S C -1.509 173.100 174.600 0.015 0.000 1.148 77 S CA -1.100 57.104 58.200 0.008 0.000 0.868 77 S CB 1.386 64.590 63.200 0.007 0.000 1.115 77 S HN 0.230 nan 8.310 nan 0.000 0.461 78 I N 1.851 122.434 120.570 0.021 0.000 2.478 78 I HA 0.439 4.656 4.170 0.079 0.000 0.287 78 I C -1.408 174.739 176.117 0.050 0.000 1.042 78 I CA -0.432 60.891 61.300 0.038 0.000 1.067 78 I CB 1.974 39.981 38.000 0.012 0.000 1.233 78 I HN 0.642 nan 8.210 nan 0.000 0.431 79 D N 5.349 125.792 120.400 0.072 0.000 2.505 79 D HA 0.370 5.058 4.640 0.079 0.000 0.250 79 D C -0.818 175.540 176.300 0.097 0.000 1.164 79 D CA -0.198 53.843 54.000 0.068 0.000 0.870 79 D CB 2.499 43.328 40.800 0.049 0.000 1.160 79 D HN 0.346 nan 8.370 nan 0.000 0.549 80 T N 1.206 115.821 114.554 0.103 0.000 2.863 80 T HA 0.533 4.931 4.350 0.079 0.000 0.285 80 T C 0.053 174.780 174.700 0.044 0.000 1.009 80 T CA -0.452 61.713 62.100 0.108 0.000 0.989 80 T CB 2.091 71.087 68.868 0.213 0.000 1.004 80 T HN 0.063 nan 8.240 nan 0.000 0.455 81 T N 2.153 116.709 114.554 0.003 0.000 2.863 81 T HA 0.720 5.117 4.350 0.079 0.000 0.285 81 T C -0.729 173.934 174.700 -0.061 0.000 1.009 81 T CA -0.637 61.454 62.100 -0.016 0.000 0.989 81 T CB 1.458 70.321 68.868 -0.009 0.000 1.004 81 T HN 0.754 nan 8.240 nan 0.000 0.455 82 A N 2.336 125.127 122.820 -0.050 0.000 2.311 82 A HA 0.585 4.953 4.320 0.079 0.000 0.306 82 A C -0.784 176.782 177.584 -0.028 0.000 1.189 82 A CA -0.667 51.331 52.037 -0.066 0.000 0.791 82 A CB 0.671 19.644 19.000 -0.045 0.000 1.172 82 A HN 0.688 nan 8.150 nan 0.000 0.481 83 D N 3.086 123.467 120.400 -0.031 0.000 2.396 83 D HA 0.396 5.083 4.640 0.079 0.000 0.225 83 D C -0.645 175.652 176.300 -0.004 0.000 1.121 83 D CA 0.105 54.095 54.000 -0.017 0.000 0.853 83 D CB 1.332 42.121 40.800 -0.019 0.000 1.043 83 D HN 0.178 nan 8.370 nan 0.000 0.500 84 V N 3.169 123.083 119.914 -0.001 0.000 2.407 84 V HA 0.278 4.445 4.120 0.079 0.000 0.278 84 V C 0.551 176.647 176.094 0.003 0.000 1.037 84 V CA -0.607 61.697 62.300 0.006 0.000 0.900 84 V CB 1.468 33.291 31.823 -0.001 0.000 0.983 84 V HN 0.475 nan 8.190 nan 0.000 0.459 85 S N 5.294 121.002 115.700 0.014 0.000 2.457 85 S HA 0.592 5.109 4.470 0.079 0.000 0.289 85 S C -0.516 174.109 174.600 0.042 0.000 1.163 85 S CA -0.358 57.857 58.200 0.025 0.000 1.078 85 S CB 1.099 64.316 63.200 0.028 0.000 0.987 85 S HN 0.557 nan 8.310 nan 0.000 0.482 86 L N 4.588 125.847 121.223 0.059 0.000 2.324 86 L HA 0.514 4.901 4.340 0.079 0.000 0.274 86 L C -0.975 176.023 176.870 0.214 0.000 1.012 86 L CA -0.192 54.715 54.840 0.112 0.000 0.859 86 L CB 0.642 42.725 42.059 0.041 0.000 1.224 86 L HN 0.455 nan 8.230 nan 0.000 0.429 87 D N 2.744 123.272 120.400 0.212 0.000 2.229 87 D HA 0.252 4.939 4.640 0.079 0.000 0.249 87 D C -0.582 175.834 176.300 0.194 0.000 1.027 87 D CA -0.461 53.653 54.000 0.189 0.000 0.923 87 D CB 1.970 42.821 40.800 0.084 0.000 1.174 87 D HN 0.236 nan 8.370 nan 0.000 0.443 88 K N 1.190 121.590 120.400 0.000 0.000 2.258 88 K HA 0.369 4.736 4.320 0.079 0.000 0.284 88 K C -0.790 175.637 176.600 -0.288 0.000 1.051 88 K CA -0.441 55.573 56.287 -0.455 0.000 0.923 88 K CB 0.482 32.734 32.500 -0.413 0.000 1.046 88 K HN 0.274 nan 8.250 nan 0.000 0.474 89 V N 0.097 119.812 119.914 -0.332 0.000 3.158 89 V HA 0.466 4.633 4.120 0.079 0.000 0.311 89 V C 0.476 176.460 176.094 -0.184 0.000 1.181 89 V CA -0.692 61.502 62.300 -0.177 0.000 1.054 89 V CB 1.850 33.619 31.823 -0.090 0.000 1.085 89 V HN 0.714 nan 8.190 nan 0.000 0.446 90 D N 1.424 121.757 120.400 -0.113 0.000 2.103 90 D HA -0.180 4.507 4.640 0.079 0.000 0.190 90 D C 2.030 178.277 176.300 -0.088 0.000 0.997 90 D CA 2.453 56.398 54.000 -0.093 0.000 0.833 90 D CB -0.368 40.397 40.800 -0.059 0.000 0.961 90 D HN 0.890 nan 8.370 nan 0.000 0.447 91 A N -0.146 122.636 122.820 -0.063 0.000 2.125 91 A HA 0.204 4.571 4.320 0.079 0.000 0.219 91 A C 1.672 179.232 177.584 -0.040 0.000 1.156 91 A CA 2.197 54.211 52.037 -0.038 0.000 0.671 91 A CB -0.157 18.834 19.000 -0.014 0.000 0.794 91 A HN 0.443 nan 8.150 nan 0.000 0.459 92 G N -2.658 106.079 108.800 -0.105 0.000 1.745 92 G HA2 0.190 4.197 3.960 0.079 0.000 0.063 92 G HA3 0.190 4.197 3.960 0.079 0.000 0.063 92 G C -0.245 174.430 174.900 -0.376 0.000 1.838 92 G CA -0.147 44.871 45.100 -0.137 0.000 1.210 92 G HN 0.439 nan 8.290 nan 0.000 0.375 93 F N 0.979 120.952 119.950 0.040 0.000 2.664 93 F HA 0.867 5.405 4.527 0.018 0.000 0.317 93 F C 0.206 176.046 175.800 0.067 0.000 1.108 93 F CA -0.083 57.966 58.000 0.081 0.000 0.957 93 F CB 2.434 41.551 39.000 0.196 0.000 1.365 93 F HN 1.074 nan 8.300 nan 0.000 0.475 94 A N 0.871 123.857 122.820 0.276 0.000 2.594 94 A HA 0.696 5.064 4.320 0.079 0.000 0.296 94 A C -1.690 175.967 177.584 0.122 0.000 1.061 94 A CA -0.600 51.528 52.037 0.151 0.000 0.689 94 A CB 0.979 20.030 19.000 0.085 0.000 1.280 94 A HN 0.651 nan 8.150 nan 0.000 0.406 95 I N 2.954 123.569 120.570 0.076 0.000 2.278 95 I HA 0.156 4.373 4.170 0.079 0.000 0.296 95 I C 1.612 177.750 176.117 0.036 0.000 1.121 95 I CA 0.259 61.587 61.300 0.048 0.000 1.267 95 I CB 0.944 38.957 38.000 0.021 0.000 1.447 95 I HN 0.874 nan 8.210 nan 0.000 0.509 96 T N 1.844 116.422 114.554 0.040 0.000 3.054 96 T HA 0.094 4.491 4.350 0.079 0.000 0.259 96 T C 0.630 175.343 174.700 0.021 0.000 1.092 96 T CA 0.291 62.408 62.100 0.029 0.000 1.121 96 T CB 0.369 69.256 68.868 0.032 0.000 0.912 96 T HN 0.509 nan 8.240 nan 0.000 0.489 97 K N -0.114 120.300 120.400 0.023 0.000 2.587 97 K HA 0.587 4.955 4.320 0.079 0.000 0.276 97 K C -2.232 174.383 176.600 0.024 0.000 0.956 97 K CA -0.913 55.386 56.287 0.020 0.000 0.857 97 K CB 1.961 34.470 32.500 0.015 0.000 1.431 97 K HN 0.155 nan 8.250 nan 0.000 0.420 98 I N 2.619 123.209 120.570 0.033 0.000 2.468 98 I HA 0.364 4.581 4.170 0.079 0.000 0.285 98 I C -0.632 175.487 176.117 0.002 0.000 1.039 98 I CA -0.897 60.430 61.300 0.045 0.000 1.074 98 I CB 1.935 40.019 38.000 0.140 0.000 1.228 98 I HN 0.687 nan 8.210 nan 0.000 0.436 99 A N 8.219 131.024 122.820 -0.026 0.000 2.260 99 A HA 0.690 5.057 4.320 0.079 0.000 0.312 99 A C -0.488 177.031 177.584 -0.108 0.000 1.321 99 A CA -0.376 51.627 52.037 -0.057 0.000 0.928 99 A CB 0.291 19.269 19.000 -0.036 0.000 1.158 99 A HN 0.697 nan 8.150 nan 0.000 0.542 100 L N 2.491 123.604 121.223 -0.183 0.000 2.292 100 L HA 0.480 4.867 4.340 0.079 0.000 0.284 100 L C 0.401 177.165 176.870 -0.176 0.000 1.065 100 L CA -0.318 54.352 54.840 -0.282 0.000 0.806 100 L CB 1.370 43.081 42.059 -0.580 0.000 1.175 100 L HN 0.740 nan 8.230 nan 0.000 0.431 101 K N 2.475 122.807 120.400 -0.114 0.000 2.502 101 K HA 0.479 4.846 4.320 0.079 0.000 0.254 101 K C -1.276 175.338 176.600 0.024 0.000 0.947 101 K CA -0.246 56.026 56.287 -0.026 0.000 0.834 101 K CB 1.874 34.366 32.500 -0.014 0.000 1.112 101 K HN 0.529 nan 8.250 nan 0.000 0.427 102 S N 3.255 119.021 115.700 0.110 0.000 2.526 102 S HA 0.384 4.902 4.470 0.079 0.000 0.293 102 S C -1.494 173.232 174.600 0.210 0.000 1.092 102 S CA -0.688 57.624 58.200 0.187 0.000 0.980 102 S CB 1.291 64.689 63.200 0.330 0.000 1.048 102 S HN 0.661 nan 8.310 nan 0.000 0.483 103 E N 2.436 122.729 120.200 0.155 0.000 2.155 103 E HA 0.530 4.927 4.350 0.079 0.000 0.264 103 E C -1.310 175.353 176.600 0.105 0.000 0.886 103 E CA -0.705 55.768 56.400 0.122 0.000 0.752 103 E CB 1.873 31.614 29.700 0.068 0.000 1.133 103 E HN 0.375 nan 8.360 nan 0.000 0.414 104 V N 1.538 121.508 119.914 0.094 0.000 2.604 104 V HA 0.695 4.862 4.120 0.079 0.000 0.305 104 V C -0.419 175.616 176.094 -0.097 0.000 1.043 104 V CA -0.920 61.398 62.300 0.030 0.000 0.888 104 V CB 1.806 33.710 31.823 0.135 0.000 0.995 104 V HN 0.736 nan 8.190 nan 0.000 0.429 105 A N 3.986 126.757 122.820 -0.080 0.000 2.323 105 A HA 0.815 5.182 4.320 0.079 0.000 0.305 105 A C -0.939 176.583 177.584 -0.103 0.000 1.275 105 A CA -0.459 51.516 52.037 -0.104 0.000 0.804 105 A CB 1.102 20.071 19.000 -0.051 0.000 1.152 105 A HN 0.745 nan 8.150 nan 0.000 0.487 106 V N 4.538 124.349 119.914 -0.170 0.000 2.419 106 V HA 0.298 4.466 4.120 0.079 0.000 0.287 106 V C -2.598 173.441 176.094 -0.092 0.000 1.017 106 V CA -1.751 60.479 62.300 -0.116 0.000 0.844 106 V CB 1.626 33.342 31.823 -0.179 0.000 1.011 106 V HN 0.738 nan 8.190 nan 0.000 0.429 107 P HA 0.124 nan 4.420 nan 0.000 0.261 107 P C 1.042 178.373 177.300 0.052 0.000 1.183 107 P CA 1.232 64.340 63.100 0.013 0.000 0.761 107 P CB 0.482 32.204 31.700 0.036 0.000 0.785 108 G N 3.341 112.156 108.800 0.024 0.000 2.321 108 G HA2 -0.285 3.722 3.960 0.079 0.000 0.287 108 G HA3 -0.285 3.722 3.960 0.079 0.000 0.287 108 G C 0.119 175.072 174.900 0.087 0.000 1.018 108 G CA -0.053 45.081 45.100 0.056 0.000 0.855 108 G HN 0.603 nan 8.290 nan 0.000 0.507 109 I N -0.374 120.168 120.570 -0.047 0.000 2.488 109 I HA 0.468 4.685 4.170 0.079 0.000 0.299 109 I C 0.284 176.332 176.117 -0.114 0.000 0.984 109 I CA -1.068 60.113 61.300 -0.198 0.000 1.250 109 I CB 1.015 38.630 38.000 -0.642 0.000 1.389 109 I HN 0.112 nan 8.210 nan 0.000 0.488 110 D N 5.129 125.499 120.400 -0.050 0.000 2.425 110 D HA 0.158 4.846 4.640 0.079 0.000 0.247 110 D C 0.972 177.285 176.300 0.021 0.000 1.147 110 D CA 0.561 54.566 54.000 0.008 0.000 0.879 110 D CB 1.738 42.569 40.800 0.051 0.000 1.179 110 D HN 0.627 nan 8.370 nan 0.000 0.456 111 A N 3.242 126.084 122.820 0.036 0.000 1.948 111 A HA -0.202 4.166 4.320 0.079 0.000 0.220 111 A C 2.185 179.856 177.584 0.145 0.000 1.177 111 A CA 2.034 54.124 52.037 0.089 0.000 0.636 111 A CB -0.765 18.273 19.000 0.064 0.000 0.815 111 A HN 0.573 nan 8.150 nan 0.000 0.449 112 S N -1.345 114.412 115.700 0.095 0.000 2.357 112 S HA -0.115 4.403 4.470 0.079 0.000 0.221 112 S C 2.080 176.724 174.600 0.074 0.000 1.031 112 S CA 1.991 60.242 58.200 0.085 0.000 0.982 112 S CB -0.638 62.598 63.200 0.059 0.000 0.853 112 S HN 0.589 nan 8.310 nan 0.000 0.458 113 T N 1.599 116.191 114.554 0.063 0.000 2.720 113 T HA -0.080 4.317 4.350 0.079 0.000 0.268 113 T C 1.347 176.052 174.700 0.008 0.000 1.037 113 T CA 1.599 63.724 62.100 0.041 0.000 1.144 113 T CB -0.573 68.326 68.868 0.053 0.000 0.864 113 T HN 0.510 nan 8.240 nan 0.000 0.444 114 F N 2.099 121.968 119.950 -0.136 0.000 2.102 114 F HA -0.101 4.473 4.527 0.078 0.000 0.298 114 F C 2.105 177.820 175.800 -0.141 0.000 1.105 114 F CA 1.639 59.529 58.000 -0.182 0.000 1.239 114 F CB -0.610 38.281 39.000 -0.181 0.000 0.991 114 F HN 0.138 nan 8.300 nan 0.000 0.474 115 D N -0.406 119.989 120.400 -0.008 0.000 2.116 115 D HA -0.181 4.507 4.640 0.079 0.000 0.193 115 D C 2.496 178.698 176.300 -0.163 0.000 0.998 115 D CA 1.886 55.851 54.000 -0.058 0.000 0.836 115 D CB -0.811 40.089 40.800 0.166 0.000 0.951 115 D HN 0.373 nan 8.370 nan 0.000 0.449 116 G N 0.296 109.037 108.800 -0.098 0.000 2.446 116 G HA2 -0.249 3.758 3.960 0.079 0.000 0.217 116 G HA3 -0.249 3.758 3.960 0.079 0.000 0.217 116 G C 1.761 176.571 174.900 -0.151 0.000 1.168 116 G CA 1.003 46.052 45.100 -0.086 0.000 0.771 116 G HN 0.388 nan 8.290 nan 0.000 0.551 117 I N 0.270 120.700 120.570 -0.233 0.000 2.179 117 I HA -0.093 4.125 4.170 0.079 0.000 0.242 117 I C 2.586 178.484 176.117 -0.366 0.000 1.088 117 I CA 0.803 61.941 61.300 -0.271 0.000 1.357 117 I CB -0.182 37.642 38.000 -0.293 0.000 1.051 117 I HN 0.157 nan 8.210 nan 0.000 0.409 118 I N 0.415 120.614 120.570 -0.618 0.000 2.394 118 I HA -0.271 3.946 4.170 0.079 0.000 0.251 118 I C 2.542 178.531 176.117 -0.214 0.000 1.136 118 I CA 1.198 62.161 61.300 -0.561 0.000 1.425 118 I CB -0.090 37.310 38.000 -1.000 0.000 1.079 118 I HN 0.290 nan 8.210 nan 0.000 0.425 119 Q N 0.693 120.386 119.800 -0.178 0.000 2.119 119 Q HA -0.165 4.223 4.340 0.079 0.000 0.201 119 Q C 2.134 178.122 176.000 -0.020 0.000 0.972 119 Q CA 1.101 56.875 55.803 -0.050 0.000 0.847 119 Q CB -0.329 28.392 28.738 -0.029 0.000 0.903 119 Q HN 0.431 nan 8.270 nan 0.000 0.433 120 K N 0.689 121.056 120.400 -0.055 0.000 2.057 120 K HA -0.044 4.323 4.320 0.079 0.000 0.207 120 K C 1.976 178.571 176.600 -0.008 0.000 1.049 120 K CA 1.198 57.466 56.287 -0.032 0.000 0.931 120 K CB -0.280 32.188 32.500 -0.053 0.000 0.714 120 K HN 0.164 nan 8.250 nan 0.000 0.440 121 A N 1.680 124.483 122.820 -0.028 0.000 1.930 121 A HA -0.159 4.208 4.320 0.079 0.000 0.217 121 A C 2.163 179.878 177.584 0.218 0.000 1.175 121 A CA 1.460 53.498 52.037 0.002 0.000 0.627 121 A CB -0.320 18.557 19.000 -0.205 0.000 0.815 121 A HN 0.239 nan 8.150 nan 0.000 0.443 122 K N -0.336 120.232 120.400 0.279 0.000 2.097 122 K HA -0.083 4.284 4.320 0.079 0.000 0.206 122 K C 1.794 178.479 176.600 0.142 0.000 1.049 122 K CA 1.354 57.779 56.287 0.230 0.000 0.933 122 K CB -0.203 32.338 32.500 0.069 0.000 0.717 122 K HN 0.399 nan 8.250 nan 0.000 0.442 123 A N -0.468 122.409 122.820 0.095 0.000 2.197 123 A HA 0.189 4.557 4.320 0.079 0.000 0.210 123 A C 1.904 179.525 177.584 0.061 0.000 1.180 123 A CA 0.690 52.767 52.037 0.068 0.000 0.846 123 A CB 0.249 19.272 19.000 0.038 0.000 0.884 123 A HN 0.443 nan 8.150 nan 0.000 0.487 124 G N -0.308 108.529 108.800 0.061 0.000 2.719 124 G HA2 0.143 4.150 3.960 0.079 0.000 0.211 124 G HA3 0.143 4.150 3.960 0.079 0.000 0.211 124 G C 0.893 175.820 174.900 0.046 0.000 1.140 124 G CA 0.672 45.795 45.100 0.039 0.000 0.790 124 G HN 0.797 nan 8.290 nan 0.000 0.529 125 C N -0.236 119.114 119.300 0.083 0.000 2.703 125 C HA 0.345 4.853 4.460 0.079 0.000 0.411 125 C C -0.390 174.640 174.990 0.066 0.000 1.290 125 C CA -1.398 57.668 59.018 0.079 0.000 2.054 125 C CB 1.832 29.655 27.740 0.138 0.000 2.732 125 C HN 0.163 nan 8.230 nan 0.000 0.650 126 P HA -0.148 nan 4.420 nan 0.000 0.216 126 P C 1.797 179.097 177.300 -0.000 0.000 1.157 126 P CA 1.655 64.763 63.100 0.014 0.000 0.880 126 P CB -0.082 31.621 31.700 0.006 0.000 0.791 127 V N -0.671 119.252 119.914 0.014 0.000 2.358 127 V HA -0.214 3.953 4.120 0.079 0.000 0.246 127 V C 2.401 178.385 176.094 -0.183 0.000 1.047 127 V CA 2.275 64.532 62.300 -0.072 0.000 1.035 127 V CB -1.411 30.394 31.823 -0.030 0.000 0.658 127 V HN 0.153 nan 8.190 nan 0.000 0.452 128 S N -0.711 114.958 115.700 -0.051 0.000 2.359 128 S HA -0.250 4.268 4.470 0.079 0.000 0.224 128 S C 2.021 176.599 174.600 -0.036 0.000 1.035 128 S CA 1.335 59.527 58.200 -0.014 0.000 1.018 128 S CB -0.357 62.962 63.200 0.199 0.000 0.876 128 S HN 0.552 nan 8.310 nan 0.000 0.448 129 Q N 0.141 119.936 119.800 -0.008 0.000 2.226 129 Q HA -0.009 4.378 4.340 0.079 0.000 0.204 129 Q C 2.107 178.088 176.000 -0.032 0.000 0.975 129 Q CA 0.821 56.616 55.803 -0.012 0.000 0.866 129 Q CB -0.491 28.245 28.738 -0.003 0.000 0.915 129 Q HN 0.438 nan 8.270 nan 0.000 0.440 130 V N 0.164 120.046 119.914 -0.054 0.000 3.608 130 V HA 0.087 4.254 4.120 0.079 0.000 0.269 130 V C 0.656 176.709 176.094 -0.068 0.000 1.245 130 V CA 0.182 62.449 62.300 -0.056 0.000 1.138 130 V CB 0.150 31.938 31.823 -0.058 0.000 0.841 130 V HN 0.082 nan 8.190 nan 0.000 0.451 131 L N 0.348 121.515 121.223 -0.093 0.000 2.334 131 L HA 0.392 4.780 4.340 0.079 0.000 0.277 131 L C 1.065 177.904 176.870 -0.051 0.000 1.075 131 L CA -0.109 54.676 54.840 -0.092 0.000 0.804 131 L CB 1.234 43.198 42.059 -0.158 0.000 1.174 131 L HN -0.014 nan 8.230 nan 0.000 0.438 132 K N 1.730 122.109 120.400 -0.035 0.000 2.352 132 K HA 0.216 4.584 4.320 0.079 0.000 0.194 132 K C 0.688 177.282 176.600 -0.011 0.000 1.038 132 K CA -0.054 56.223 56.287 -0.018 0.000 1.023 132 K CB 0.521 33.014 32.500 -0.012 0.000 0.840 132 K HN 0.722 nan 8.250 nan 0.000 0.519 133 A N 2.090 124.902 122.820 -0.013 0.000 2.386 133 A HA -0.017 4.351 4.320 0.079 0.000 0.246 133 A C -0.095 177.492 177.584 0.005 0.000 1.089 133 A CA -0.199 51.838 52.037 -0.001 0.000 0.790 133 A CB 0.144 19.145 19.000 0.001 0.000 1.042 133 A HN 0.270 nan 8.150 nan 0.000 0.497 134 E N 0.130 120.337 120.200 0.011 0.000 2.344 134 E HA 0.339 4.736 4.350 0.079 0.000 0.270 134 E C -1.110 175.502 176.600 0.020 0.000 1.021 134 E CA 0.049 56.456 56.400 0.012 0.000 0.887 134 E CB 0.228 29.934 29.700 0.009 0.000 0.997 134 E HN 0.445 nan 8.360 nan 0.000 0.429 135 I N 4.345 124.928 120.570 0.023 0.000 2.418 135 I HA 0.196 4.413 4.170 0.079 0.000 0.287 135 I C 0.076 176.191 176.117 -0.004 0.000 1.008 135 I CA -0.621 60.697 61.300 0.030 0.000 1.104 135 I CB 1.818 39.862 38.000 0.074 0.000 1.264 135 I HN 0.503 nan 8.210 nan 0.000 0.438 136 T N 3.911 118.449 114.554 -0.028 0.000 2.940 136 T HA 0.795 5.193 4.350 0.079 0.000 0.288 136 T C -0.827 173.825 174.700 -0.079 0.000 1.033 136 T CA -0.813 61.265 62.100 -0.037 0.000 1.033 136 T CB 2.314 71.167 68.868 -0.025 0.000 1.079 136 T HN 0.342 nan 8.240 nan 0.000 0.496 137 L N 1.156 122.348 121.223 -0.051 0.000 2.438 137 L HA 0.659 5.046 4.340 0.079 0.000 0.270 137 L C -1.870 175.022 176.870 0.037 0.000 0.972 137 L CA -0.331 54.478 54.840 -0.051 0.000 0.831 137 L CB 2.045 44.078 42.059 -0.045 0.000 1.273 137 L HN 0.748 nan 8.230 nan 0.000 0.405 138 D N 4.883 125.307 120.400 0.039 0.000 2.620 138 D HA 0.419 5.107 4.640 0.079 0.000 0.252 138 D C -1.403 174.968 176.300 0.118 0.000 1.207 138 D CA 0.213 54.234 54.000 0.034 0.000 0.884 138 D CB 1.750 42.542 40.800 -0.014 0.000 1.262 138 D HN 0.494 nan 8.370 nan 0.000 0.552 139 Y N -0.795 119.530 120.300 0.041 0.000 2.665 139 Y HA 0.664 5.261 4.550 0.077 0.000 0.336 139 Y C -1.194 174.751 175.900 0.075 0.000 1.085 139 Y CA -0.979 57.172 58.100 0.084 0.000 1.096 139 Y CB 1.521 40.086 38.460 0.174 0.000 1.301 139 Y HN 0.048 nan 8.280 nan 0.000 0.493 140 Q N 1.987 121.930 119.800 0.240 0.000 2.285 140 Q HA 0.492 4.879 4.340 0.079 0.000 0.269 140 Q C -2.045 174.064 176.000 0.182 0.000 1.030 140 Q CA -0.970 54.888 55.803 0.091 0.000 0.788 140 Q CB 3.229 31.983 28.738 0.027 0.000 1.266 140 Q HN 0.765 nan 8.270 nan 0.000 0.438 141 L N 1.969 123.252 121.223 0.100 0.000 2.317 141 L HA 0.492 4.879 4.340 0.079 0.000 0.281 141 L C -1.276 175.514 176.870 -0.134 0.000 1.024 141 L CA -0.050 54.719 54.840 -0.117 0.000 0.810 141 L CB 1.112 42.991 42.059 -0.300 0.000 1.240 141 L HN 0.425 nan 8.230 nan 0.000 0.427 142 K N 4.059 124.358 120.400 -0.167 0.000 2.449 142 K HA 0.555 4.923 4.320 0.079 0.000 0.257 142 K C -0.881 175.632 176.600 -0.144 0.000 0.989 142 K CA -0.406 55.811 56.287 -0.115 0.000 0.916 142 K CB 1.362 33.818 32.500 -0.073 0.000 1.136 142 K HN 0.829 nan 8.250 nan 0.000 0.439 143 S N 0.000 115.626 115.700 -0.124 0.000 2.498 143 S HA 0.000 4.517 4.470 0.079 0.000 0.327 143 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 143 S CB 0.000 63.113 63.200 -0.146 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517