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 3m3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALNLNAGAG NPNNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQAVSDVA NQFAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATE ETSIFSTVVE DATA SEQUENCE AVTYTGLA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 2 G N -0.291 108.533 108.800 0.040 0.000 2.690 2 G HA2 0.716 4.638 3.960 -0.064 0.000 0.293 2 G HA3 0.716 4.638 3.960 -0.064 0.000 0.293 2 G C -1.583 173.302 174.900 -0.025 0.000 1.399 2 G CA -0.696 44.409 45.100 0.009 0.000 0.890 2 G HN 0.345 nan 8.290 nan 0.000 0.485 3 V N 1.659 121.525 119.914 -0.080 0.000 2.459 3 V HA 0.541 4.622 4.120 -0.064 0.000 0.295 3 V C -0.686 175.290 176.094 -0.197 0.000 1.029 3 V CA -1.016 61.163 62.300 -0.202 0.000 0.874 3 V CB 1.721 33.428 31.823 -0.194 0.000 0.985 3 V HN 0.681 nan 8.190 nan 0.000 0.438 4 N N 4.329 122.888 118.700 -0.236 0.000 2.295 4 N HA 0.623 5.325 4.740 -0.064 0.000 0.293 4 N C -1.256 174.028 175.510 -0.376 0.000 1.040 4 N CA -0.388 52.492 53.050 -0.284 0.000 0.840 4 N CB 2.870 41.279 38.487 -0.131 0.000 1.468 4 N HN 0.493 nan 8.380 nan 0.000 0.478 5 I N 2.285 122.528 120.570 -0.545 0.000 2.441 5 I HA 0.433 4.565 4.170 -0.064 0.000 0.295 5 I C -1.068 174.679 176.117 -0.616 0.000 0.994 5 I CA -0.677 60.383 61.300 -0.400 0.000 1.144 5 I CB 1.002 38.855 38.000 -0.246 0.000 1.314 5 I HN 0.358 nan 8.210 nan 0.000 0.445 6 Y N 3.513 123.787 120.300 -0.043 0.000 2.553 6 Y HA 0.448 4.967 4.550 -0.051 0.000 0.347 6 Y C -0.263 175.648 175.900 0.018 0.000 1.019 6 Y CA -1.093 57.001 58.100 -0.011 0.000 1.032 6 Y CB 1.620 40.076 38.460 -0.006 0.000 1.284 6 Y HN 0.407 nan 8.280 nan 0.000 0.466 7 N N 2.737 121.552 118.700 0.192 0.000 2.407 7 N HA 0.512 5.213 4.740 -0.064 0.000 0.277 7 N C -1.397 174.221 175.510 0.180 0.000 0.995 7 N CA -0.363 52.775 53.050 0.148 0.000 0.903 7 N CB 1.996 40.537 38.487 0.091 0.000 1.218 7 N HN 0.568 nan 8.380 nan 0.000 0.487 8 I N 1.414 122.112 120.570 0.213 0.000 2.382 8 I HA 0.191 4.323 4.170 -0.064 0.000 0.285 8 I C 0.349 176.660 176.117 0.323 0.000 1.007 8 I CA -0.491 60.966 61.300 0.262 0.000 1.142 8 I CB 1.274 39.476 38.000 0.338 0.000 1.289 8 I HN 0.165 nan 8.210 nan 0.000 0.453 9 S N 4.136 119.971 115.700 0.226 0.000 2.576 9 S HA 0.411 4.842 4.470 -0.064 0.000 0.276 9 S C 0.586 175.275 174.600 0.149 0.000 1.339 9 S CA -0.681 57.637 58.200 0.198 0.000 1.039 9 S CB 1.191 64.454 63.200 0.105 0.000 0.902 9 S HN 0.721 nan 8.310 nan 0.000 0.516 10 A N 1.678 124.506 122.820 0.014 0.000 2.546 10 A HA 0.473 4.755 4.320 -0.064 0.000 0.243 10 A C 1.480 178.913 177.584 -0.251 0.000 1.063 10 A CA 0.317 52.049 52.037 -0.509 0.000 0.757 10 A CB -1.025 17.674 19.000 -0.502 0.000 0.991 10 A HN 1.797 nan 8.150 nan 0.000 0.503 11 G N 1.421 110.068 108.800 -0.256 0.000 2.176 11 G HA2 -0.091 3.831 3.960 -0.064 0.000 0.253 11 G HA3 -0.091 3.831 3.960 -0.064 0.000 0.253 11 G C 0.465 175.353 174.900 -0.020 0.000 0.979 11 G CA 1.090 46.133 45.100 -0.096 0.000 0.641 11 G HN 2.351 nan 8.290 nan 0.000 0.530 12 T N -1.981 112.578 114.554 0.008 0.000 2.888 12 T HA 0.870 5.181 4.350 -0.064 0.000 0.288 12 T C -0.029 174.720 174.700 0.082 0.000 1.063 12 T CA 0.542 62.665 62.100 0.039 0.000 1.010 12 T CB 2.303 71.199 68.868 0.046 0.000 1.214 12 T HN 1.547 nan 8.240 nan 0.000 0.533 13 S N -0.480 115.248 115.700 0.046 0.000 2.667 13 S HA 0.864 5.296 4.470 -0.064 0.000 0.292 13 S C -0.516 174.099 174.600 0.024 0.000 1.126 13 S CA -0.510 57.722 58.200 0.054 0.000 0.881 13 S CB 1.223 64.389 63.200 -0.056 0.000 1.132 13 S HN 1.736 nan 8.310 nan 0.000 0.492 14 V N -1.599 118.318 119.914 0.004 0.000 2.914 14 V HA 0.703 4.785 4.120 -0.064 0.000 0.314 14 V C -1.585 174.444 176.094 -0.108 0.000 1.084 14 V CA -0.897 61.381 62.300 -0.036 0.000 0.963 14 V CB 1.749 33.547 31.823 -0.043 0.000 1.025 14 V HN 0.847 nan 8.190 nan 0.000 0.432 15 D N 3.122 123.479 120.400 -0.072 0.000 2.198 15 D HA 0.554 5.156 4.640 -0.064 0.000 0.245 15 D C -0.122 176.131 176.300 -0.077 0.000 1.079 15 D CA 0.001 53.959 54.000 -0.070 0.000 0.854 15 D CB 1.932 42.718 40.800 -0.024 0.000 1.148 15 D HN 0.597 nan 8.370 nan 0.000 0.456 16 L N 1.546 122.695 121.223 -0.122 0.000 2.397 16 L HA 0.287 4.589 4.340 -0.064 0.000 0.271 16 L C 1.589 178.522 176.870 0.106 0.000 1.148 16 L CA -0.551 54.248 54.840 -0.069 0.000 0.825 16 L CB 0.969 42.960 42.059 -0.114 0.000 1.117 16 L HN 0.434 nan 8.230 nan 0.000 0.456 17 A N 2.987 125.952 122.820 0.241 0.000 1.968 17 A HA 0.254 4.536 4.320 -0.064 0.000 0.217 17 A C 1.046 178.684 177.584 0.091 0.000 1.169 17 A CA 1.216 53.335 52.037 0.136 0.000 0.638 17 A CB -0.089 18.976 19.000 0.108 0.000 0.812 17 A HN 0.734 nan 8.150 nan 0.000 0.446 18 A N 0.759 123.645 122.820 0.109 0.000 2.332 18 A HA 0.636 4.918 4.320 -0.064 0.000 0.300 18 A C -2.799 174.819 177.584 0.056 0.000 1.153 18 A CA -1.818 50.260 52.037 0.068 0.000 0.764 18 A CB 0.806 19.841 19.000 0.058 0.000 1.174 18 A HN 0.190 nan 8.150 nan 0.000 0.467 19 P HA 0.195 nan 4.420 nan 0.000 0.269 19 P C -0.424 176.901 177.300 0.043 0.000 1.215 19 P CA 0.041 63.162 63.100 0.036 0.000 0.780 19 P CB 1.006 32.729 31.700 0.039 0.000 0.898 20 V N 2.323 122.265 119.914 0.046 0.000 2.370 20 V HA 0.323 4.404 4.120 -0.064 0.000 0.279 20 V C 0.954 177.098 176.094 0.082 0.000 1.029 20 V CA 0.237 62.573 62.300 0.059 0.000 0.870 20 V CB 0.914 32.769 31.823 0.053 0.000 0.984 20 V HN 0.745 nan 8.190 nan 0.000 0.451 21 T N 2.866 117.465 114.554 0.076 0.000 2.762 21 T HA 0.345 4.656 4.350 -0.064 0.000 0.272 21 T C 0.152 174.895 174.700 0.072 0.000 0.982 21 T CA -0.328 61.817 62.100 0.074 0.000 1.013 21 T CB 1.658 70.561 68.868 0.058 0.000 1.309 21 T HN 0.615 nan 8.240 nan 0.000 0.572 22 T N 1.395 115.983 114.554 0.056 0.000 2.871 22 T HA 0.408 4.720 4.350 -0.064 0.000 0.296 22 T C 1.277 176.023 174.700 0.076 0.000 0.998 22 T CA 1.287 63.420 62.100 0.056 0.000 1.162 22 T CB -0.091 68.804 68.868 0.044 0.000 0.947 22 T HN 1.161 nan 8.240 nan 0.000 0.536 23 G N 3.329 112.188 108.800 0.099 0.000 2.194 23 G HA2 -0.189 3.732 3.960 -0.064 0.000 0.236 23 G HA3 -0.189 3.732 3.960 -0.064 0.000 0.236 23 G C -0.070 174.895 174.900 0.108 0.000 0.987 23 G CA -0.205 44.968 45.100 0.121 0.000 0.635 23 G HN 0.652 nan 8.290 nan 0.000 0.520 24 D N 0.214 120.666 120.400 0.086 0.000 2.423 24 D HA 0.702 5.304 4.640 -0.064 0.000 0.255 24 D C 0.606 176.928 176.300 0.036 0.000 1.174 24 D CA -0.012 54.035 54.000 0.077 0.000 1.008 24 D CB 1.020 41.865 40.800 0.075 0.000 1.101 24 D HN 0.112 nan 8.370 nan 0.000 0.516 25 I N 0.432 121.016 120.570 0.025 0.000 2.769 25 I HA 0.372 4.504 4.170 -0.064 0.000 0.298 25 I C -0.592 175.509 176.117 -0.027 0.000 1.128 25 I CA -0.926 60.317 61.300 -0.095 0.000 1.031 25 I CB 1.555 39.444 38.000 -0.185 0.000 1.235 25 I HN 0.033 nan 8.210 nan 0.000 0.423 26 V N 4.518 124.348 119.914 -0.141 0.000 2.686 26 V HA 0.735 4.817 4.120 -0.064 0.000 0.306 26 V C -0.872 175.060 176.094 -0.270 0.000 1.065 26 V CA 0.113 62.292 62.300 -0.201 0.000 0.894 26 V CB 2.227 33.886 31.823 -0.274 0.000 1.004 26 V HN 0.915 nan 8.190 nan 0.000 0.424 27 T N 7.468 121.838 114.554 -0.307 0.000 2.879 27 T HA 0.601 4.913 4.350 -0.064 0.000 0.290 27 T C -1.011 173.365 174.700 -0.541 0.000 0.993 27 T CA -0.013 61.855 62.100 -0.386 0.000 0.975 27 T CB 0.931 69.571 68.868 -0.380 0.000 0.981 27 T HN 0.422 nan 8.240 nan 0.000 0.439 28 F N 2.732 122.440 119.950 -0.403 0.000 2.410 28 F HA 0.615 5.091 4.527 -0.084 0.000 0.349 28 F C -0.214 175.247 175.800 -0.566 0.000 1.117 28 F CA -1.038 56.770 58.000 -0.320 0.000 1.104 28 F CB 0.776 39.651 39.000 -0.208 0.000 1.122 28 F HN 0.455 nan 8.300 nan 0.000 0.483 29 F N 1.557 121.485 119.950 -0.036 0.000 2.444 29 F HA 0.427 4.913 4.527 -0.068 0.000 0.342 29 F C 0.259 175.913 175.800 -0.243 0.000 1.121 29 F CA -0.699 57.221 58.000 -0.133 0.000 0.997 29 F CB 1.899 40.853 39.000 -0.077 0.000 1.130 29 F HN 0.305 nan 8.300 nan 0.000 0.454 30 S N 0.940 116.503 115.700 -0.228 0.000 2.451 30 S HA 0.313 4.745 4.470 -0.064 0.000 0.301 30 S C 0.657 175.193 174.600 -0.107 0.000 1.116 30 S CA -0.518 57.494 58.200 -0.312 0.000 1.093 30 S CB 0.979 63.720 63.200 -0.765 0.000 1.017 30 S HN 0.691 nan 8.310 nan 0.000 0.482 31 S N 3.153 118.825 115.700 -0.046 0.000 2.631 31 S HA 0.555 4.987 4.470 -0.064 0.000 0.217 31 S C 0.466 175.066 174.600 -0.000 0.000 0.958 31 S CA 0.016 58.211 58.200 -0.009 0.000 0.920 31 S CB -0.208 62.992 63.200 0.000 0.000 0.776 31 S HN 0.991 nan 8.310 nan 0.000 0.517 32 A N 0.687 123.507 122.820 0.000 0.000 2.583 32 A HA 0.792 5.074 4.320 -0.064 0.000 0.289 32 A C -1.637 175.969 177.584 0.036 0.000 1.151 32 A CA -0.705 51.343 52.037 0.020 0.000 0.695 32 A CB 1.392 20.411 19.000 0.032 0.000 1.290 32 A HN 0.454 nan 8.150 nan 0.000 0.419 33 L N 1.900 123.129 121.223 0.010 0.000 2.661 33 L HA 0.472 4.774 4.340 -0.064 0.000 0.263 33 L C -1.780 175.039 176.870 -0.085 0.000 0.956 33 L CA -0.211 54.607 54.840 -0.037 0.000 0.918 33 L CB 1.503 43.528 42.059 -0.056 0.000 1.280 33 L HN 0.895 nan 8.230 nan 0.000 0.416 34 N N 5.182 123.803 118.700 -0.131 0.000 2.776 34 N HA 0.331 5.032 4.740 -0.064 0.000 0.245 34 N C 0.364 175.771 175.510 -0.172 0.000 1.121 34 N CA -0.368 52.610 53.050 -0.120 0.000 0.852 34 N CB 0.587 39.025 38.487 -0.082 0.000 1.142 34 N HN 0.695 nan 8.380 nan 0.000 0.514 35 L N 0.985 122.109 121.223 -0.166 0.000 2.650 35 L HA 0.186 4.488 4.340 -0.064 0.000 0.235 35 L C 0.562 177.376 176.870 -0.094 0.000 1.149 35 L CA 0.259 55.004 54.840 -0.158 0.000 0.887 35 L CB -0.090 41.892 42.059 -0.127 0.000 1.021 35 L HN 0.424 nan 8.230 nan 0.000 0.441 36 N N 0.296 118.948 118.700 -0.080 0.000 2.235 36 N HA 0.200 4.902 4.740 -0.064 0.000 0.231 36 N C 0.507 175.985 175.510 -0.054 0.000 1.177 36 N CA -0.001 53.017 53.050 -0.054 0.000 0.874 36 N CB 0.865 39.329 38.487 -0.038 0.000 1.097 36 N HN 0.113 nan 8.380 nan 0.000 0.518 37 A N 0.346 123.122 122.820 -0.073 0.000 2.386 37 A HA 0.530 4.811 4.320 -0.064 0.000 0.246 37 A C 1.127 178.679 177.584 -0.054 0.000 1.089 37 A CA 0.038 52.035 52.037 -0.066 0.000 0.790 37 A CB -0.137 18.809 19.000 -0.090 0.000 1.042 37 A HN 0.184 nan 8.150 nan 0.000 0.497 38 G N -0.846 107.927 108.800 -0.044 0.000 2.732 38 G HA2 0.532 4.453 3.960 -0.064 0.000 0.244 38 G HA3 0.532 4.453 3.960 -0.064 0.000 0.244 38 G C 0.562 175.437 174.900 -0.040 0.000 1.226 38 G CA 0.148 45.226 45.100 -0.037 0.000 0.860 38 G HN 1.583 nan 8.290 nan 0.000 0.583 39 A N -0.324 122.476 122.820 -0.034 0.000 2.466 39 A HA 0.574 4.855 4.320 -0.064 0.000 0.238 39 A C 1.063 178.625 177.584 -0.037 0.000 1.074 39 A CA 0.528 52.545 52.037 -0.034 0.000 0.774 39 A CB -0.012 18.971 19.000 -0.028 0.000 1.015 39 A HN 1.405 nan 8.150 nan 0.000 0.498 40 G N -0.521 108.254 108.800 -0.041 0.000 2.502 40 G HA2 0.471 4.393 3.960 -0.064 0.000 0.305 40 G HA3 0.471 4.393 3.960 -0.064 0.000 0.305 40 G C -0.021 174.855 174.900 -0.039 0.000 1.190 40 G CA -0.284 44.790 45.100 -0.043 0.000 0.933 40 G HN 1.034 nan 8.290 nan 0.000 0.503 41 N N -0.076 118.601 118.700 -0.038 0.000 2.679 41 N HA 0.269 4.971 4.740 -0.064 0.000 0.302 41 N C -1.770 173.717 175.510 -0.039 0.000 1.941 41 N CA -1.019 52.011 53.050 -0.034 0.000 0.875 41 N CB 1.761 40.233 38.487 -0.025 0.000 1.278 41 N HN 0.346 nan 8.380 nan 0.000 0.490 42 P HA 0.146 nan 4.420 nan 0.000 0.264 42 P C -0.701 176.559 177.300 -0.067 0.000 1.259 42 P CA 0.026 63.090 63.100 -0.061 0.000 0.841 42 P CB 0.346 32.001 31.700 -0.075 0.000 1.232 43 N N 1.133 119.794 118.700 -0.065 0.000 2.498 43 N HA 0.104 4.806 4.740 -0.064 0.000 0.287 43 N C 0.727 176.205 175.510 -0.052 0.000 1.097 43 N CA -0.302 52.709 53.050 -0.066 0.000 0.973 43 N CB 1.087 39.537 38.487 -0.063 0.000 1.153 43 N HN 0.009 nan 8.380 nan 0.000 0.472 44 N N 0.105 118.773 118.700 -0.052 0.000 2.368 44 N HA 0.033 4.735 4.740 -0.064 0.000 0.178 44 N C -0.312 175.153 175.510 -0.075 0.000 1.021 44 N CA 0.970 53.977 53.050 -0.071 0.000 0.875 44 N CB 0.534 38.962 38.487 -0.098 0.000 1.020 44 N HN 0.457 nan 8.380 nan 0.000 0.433 45 T N -0.035 114.493 114.554 -0.043 0.000 2.982 45 T HA 0.357 4.668 4.350 -0.064 0.000 0.321 45 T C -0.770 173.992 174.700 0.103 0.000 1.229 45 T CA -0.715 61.387 62.100 0.003 0.000 1.044 45 T CB 2.425 71.168 68.868 -0.209 0.000 1.184 45 T HN 0.142 nan 8.240 nan 0.000 0.477 46 T N 0.689 115.297 114.554 0.090 0.000 2.909 46 T HA 0.829 5.141 4.350 -0.064 0.000 0.299 46 T C -1.226 173.504 174.700 0.050 0.000 1.073 46 T CA -0.864 61.213 62.100 -0.038 0.000 0.999 46 T CB 1.007 69.836 68.868 -0.064 0.000 1.098 46 T HN 0.440 nan 8.240 nan 0.000 0.477 47 L N 2.566 123.725 121.223 -0.106 0.000 2.386 47 L HA 0.659 4.961 4.340 -0.064 0.000 0.271 47 L C -0.578 176.182 176.870 -0.184 0.000 0.993 47 L CA -1.022 53.679 54.840 -0.232 0.000 0.819 47 L CB 2.028 43.730 42.059 -0.595 0.000 1.294 47 L HN 0.718 nan 8.230 nan 0.000 0.414 48 N N 3.789 122.450 118.700 -0.064 0.000 2.235 48 N HA 0.556 5.257 4.740 -0.064 0.000 0.293 48 N C -1.483 173.950 175.510 -0.129 0.000 1.083 48 N CA -0.608 52.368 53.050 -0.123 0.000 0.801 48 N CB 3.040 41.381 38.487 -0.243 0.000 1.559 48 N HN 0.364 nan 8.380 nan 0.000 0.472 49 L N 2.156 123.227 121.223 -0.254 0.000 2.305 49 L HA 0.544 4.846 4.340 -0.064 0.000 0.284 49 L C -0.829 175.874 176.870 -0.279 0.000 1.013 49 L CA -0.545 54.205 54.840 -0.150 0.000 0.819 49 L CB 0.414 42.367 42.059 -0.176 0.000 1.227 49 L HN 0.369 nan 8.230 nan 0.000 0.417 50 F N 1.329 121.249 119.950 -0.051 0.000 2.470 50 F HA 0.684 5.219 4.527 0.013 0.000 0.329 50 F C 0.728 176.505 175.800 -0.040 0.000 1.072 50 F CA -0.537 57.403 58.000 -0.099 0.000 0.989 50 F CB 1.753 40.646 39.000 -0.177 0.000 1.193 50 F HN 0.466 nan 8.300 nan 0.000 0.481 51 A N 1.077 124.009 122.820 0.187 0.000 2.264 51 A HA 0.306 4.587 4.320 -0.064 0.000 0.304 51 A C 1.168 178.804 177.584 0.086 0.000 1.100 51 A CA -0.424 51.684 52.037 0.119 0.000 0.839 51 A CB 0.537 19.599 19.000 0.102 0.000 1.121 51 A HN 0.948 nan 8.150 nan 0.000 0.496 52 E N 0.439 120.669 120.200 0.050 0.000 2.204 52 E HA -0.202 4.109 4.350 -0.064 0.000 0.195 52 E C 1.108 177.710 176.600 0.002 0.000 0.990 52 E CA 1.388 57.797 56.400 0.016 0.000 0.821 52 E CB -0.044 29.663 29.700 0.013 0.000 0.750 52 E HN 0.771 nan 8.360 nan 0.000 0.477 53 N N -0.434 118.278 118.700 0.020 0.000 2.515 53 N HA -0.034 4.667 4.740 -0.064 0.000 0.191 53 N C 1.080 176.595 175.510 0.009 0.000 1.182 53 N CA 1.108 54.165 53.050 0.012 0.000 0.879 53 N CB 0.508 39.008 38.487 0.022 0.000 0.984 53 N HN 0.236 nan 8.380 nan 0.000 0.453 54 G N -1.101 107.705 108.800 0.009 0.000 2.175 54 G HA2 -0.213 3.709 3.960 -0.064 0.000 0.244 54 G HA3 -0.213 3.709 3.960 -0.064 0.000 0.244 54 G C 0.246 175.206 174.900 0.100 0.000 0.982 54 G CA 0.180 45.282 45.100 0.002 0.000 0.641 54 G HN 0.817 nan 8.290 nan 0.000 0.527 55 A N -0.265 122.620 122.820 0.108 0.000 2.462 55 A HA 0.582 4.863 4.320 -0.064 0.000 0.243 55 A C -0.069 177.587 177.584 0.121 0.000 1.076 55 A CA 0.007 52.117 52.037 0.123 0.000 0.773 55 A CB 0.174 19.233 19.000 0.099 0.000 1.010 55 A HN 0.687 nan 8.150 nan 0.000 0.493 56 Y N 3.074 123.369 120.300 -0.009 0.000 2.627 56 Y HA 0.165 4.688 4.550 -0.044 0.000 0.347 56 Y C 0.973 176.854 175.900 -0.030 0.000 1.099 56 Y CA -0.321 57.692 58.100 -0.144 0.000 1.408 56 Y CB 0.538 38.893 38.460 -0.176 0.000 1.247 56 Y HN 0.610 nan 8.280 nan 0.000 0.506 57 L N 2.613 123.881 121.223 0.075 0.000 2.017 57 L HA -0.096 4.206 4.340 -0.064 0.000 0.208 57 L C 0.166 177.135 176.870 0.166 0.000 1.073 57 L CA 1.239 56.192 54.840 0.189 0.000 0.745 57 L CB -0.495 41.694 42.059 0.217 0.000 0.894 57 L HN 0.460 nan 8.230 nan 0.000 0.432 58 L N -1.725 119.455 121.223 -0.070 0.000 2.470 58 L HA 0.385 4.687 4.340 -0.064 0.000 0.268 58 L C -1.249 175.575 176.870 -0.075 0.000 0.964 58 L CA -0.533 54.183 54.840 -0.206 0.000 0.839 58 L CB 1.463 43.147 42.059 -0.625 0.000 1.276 58 L HN 0.176 nan 8.230 nan 0.000 0.403 59 H N 4.986 123.987 119.070 -0.115 0.000 2.539 59 H HA 0.687 5.201 4.556 -0.071 0.000 0.332 59 H C -1.364 173.787 175.328 -0.296 0.000 1.031 59 H CA -0.459 55.534 56.048 -0.092 0.000 1.206 59 H CB 1.082 30.871 29.762 0.044 0.000 1.446 59 H HN 0.593 nan 8.280 nan 0.000 0.496 60 I N 4.885 125.031 120.570 -0.708 0.000 2.354 60 I HA 0.487 4.618 4.170 -0.064 0.000 0.286 60 I C -0.404 175.097 176.117 -1.027 0.000 1.007 60 I CA -0.748 60.005 61.300 -0.912 0.000 1.167 60 I CB 1.436 39.065 38.000 -0.618 0.000 1.320 60 I HN 0.690 nan 8.210 nan 0.000 0.458 61 A N 6.995 129.152 122.820 -1.104 0.000 2.287 61 A HA 0.763 5.044 4.320 -0.064 0.000 0.317 61 A C -0.988 176.170 177.584 -0.711 0.000 1.220 61 A CA -0.323 51.251 52.037 -0.771 0.000 0.835 61 A CB 0.320 18.973 19.000 -0.579 0.000 1.180 61 A HN 0.532 nan 8.150 nan 0.000 0.500 62 F N 1.993 121.753 119.950 -0.316 0.000 2.391 62 F HA 0.489 4.974 4.527 -0.070 0.000 0.359 62 F C 0.911 176.595 175.800 -0.194 0.000 1.122 62 F CA -0.046 57.814 58.000 -0.234 0.000 1.120 62 F CB 1.522 40.376 39.000 -0.245 0.000 1.142 62 F HN 0.492 nan 8.300 nan 0.000 0.483 63 R N 4.861 125.350 120.500 -0.018 0.000 2.371 63 R HA 0.368 4.670 4.340 -0.064 0.000 0.312 63 R C 0.467 176.759 176.300 -0.014 0.000 0.980 63 R CA -0.475 55.603 56.100 -0.038 0.000 0.867 63 R CB 1.423 31.678 30.300 -0.075 0.000 1.163 63 R HN 0.766 nan 8.270 nan 0.000 0.492 64 L N 1.990 123.201 121.223 -0.020 0.000 2.056 64 L HA -0.227 4.075 4.340 -0.064 0.000 0.207 64 L C 2.595 179.454 176.870 -0.017 0.000 1.078 64 L CA 1.142 55.971 54.840 -0.018 0.000 0.749 64 L CB -0.286 41.747 42.059 -0.043 0.000 0.901 64 L HN 0.626 nan 8.230 nan 0.000 0.433 65 Q N 0.854 120.639 119.800 -0.025 0.000 2.226 65 Q HA -0.215 4.086 4.340 -0.064 0.000 0.204 65 Q C 1.089 177.077 176.000 -0.019 0.000 0.975 65 Q CA 1.606 57.396 55.803 -0.022 0.000 0.866 65 Q CB -0.443 28.280 28.738 -0.026 0.000 0.915 65 Q HN 0.638 nan 8.270 nan 0.000 0.440 66 E N 0.393 120.580 120.200 -0.023 0.000 2.481 66 E HA 0.065 4.376 4.350 -0.064 0.000 0.198 66 E C -0.365 176.228 176.600 -0.011 0.000 1.027 66 E CA -0.099 56.288 56.400 -0.021 0.000 0.900 66 E CB -0.156 29.523 29.700 -0.035 0.000 0.993 66 E HN 0.338 nan 8.360 nan 0.000 0.482 67 N N 1.234 119.932 118.700 -0.003 0.000 2.669 67 N HA -0.190 4.512 4.740 -0.064 0.000 0.266 67 N C -1.476 174.044 175.510 0.018 0.000 1.024 67 N CA 0.559 53.619 53.050 0.016 0.000 0.766 67 N CB -0.629 37.869 38.487 0.019 0.000 0.898 67 N HN 0.161 nan 8.380 nan 0.000 0.548 68 V N 1.523 121.440 119.914 0.004 0.000 3.225 68 V HA 0.585 4.667 4.120 -0.064 0.000 0.293 68 V C -1.144 174.899 176.094 -0.085 0.000 1.405 68 V CA -0.936 61.355 62.300 -0.015 0.000 1.038 68 V CB 1.880 33.687 31.823 -0.027 0.000 1.123 68 V HN 0.193 nan 8.190 nan 0.000 0.447 69 I N 5.217 125.706 120.570 -0.135 0.000 2.389 69 I HA 0.497 4.629 4.170 -0.064 0.000 0.288 69 I C -0.912 174.925 176.117 -0.467 0.000 0.999 69 I CA -0.540 60.507 61.300 -0.421 0.000 1.129 69 I CB 1.700 39.422 38.000 -0.464 0.000 1.288 69 I HN 0.386 nan 8.210 nan 0.000 0.444 70 I N 6.520 126.716 120.570 -0.622 0.000 2.437 70 I HA 0.392 4.524 4.170 -0.064 0.000 0.298 70 I C -0.657 175.012 176.117 -0.747 0.000 0.984 70 I CA -0.091 60.941 61.300 -0.447 0.000 1.214 70 I CB 0.950 38.771 38.000 -0.298 0.000 1.365 70 I HN 0.210 nan 8.210 nan 0.000 0.469 71 F N 5.086 124.958 119.950 -0.129 0.000 2.518 71 F HA 0.582 5.071 4.527 -0.063 0.000 0.323 71 F C 0.224 176.055 175.800 0.052 0.000 1.129 71 F CA -0.583 57.324 58.000 -0.155 0.000 0.920 71 F CB 1.366 40.287 39.000 -0.131 0.000 1.160 71 F HN 0.375 nan 8.300 nan 0.000 0.440 72 N N 0.245 119.050 118.700 0.175 0.000 3.039 72 N HA 0.641 5.343 4.740 -0.064 0.000 0.257 72 N C -1.550 174.221 175.510 0.436 0.000 1.497 72 N CA -0.541 52.729 53.050 0.367 0.000 0.861 72 N CB 2.383 41.013 38.487 0.238 0.000 1.479 72 N HN 0.462 nan 8.380 nan 0.000 0.547 73 S N -0.288 115.720 115.700 0.514 0.000 2.661 73 S HA 0.724 5.156 4.470 -0.064 0.000 0.285 73 S C -1.314 173.426 174.600 0.233 0.000 1.138 73 S CA -0.701 57.740 58.200 0.401 0.000 0.855 73 S CB 2.548 65.979 63.200 0.385 0.000 1.136 73 S HN 0.565 nan 8.310 nan 0.000 0.484 74 R N 1.138 121.655 120.500 0.029 0.000 2.633 74 R HA 0.182 4.484 4.340 -0.064 0.000 0.256 74 R C -1.624 174.626 176.300 -0.084 0.000 1.131 74 R CA -0.516 55.438 56.100 -0.243 0.000 0.994 74 R CB 0.892 30.546 30.300 -1.076 0.000 1.261 74 R HN 0.596 nan 8.270 nan 0.000 0.446 75 Q N 3.480 123.238 119.800 -0.070 0.000 2.454 75 Q HA 0.117 4.418 4.340 -0.064 0.000 0.247 75 Q C -1.762 174.228 176.000 -0.017 0.000 1.028 75 Q CA -1.413 54.381 55.803 -0.014 0.000 0.910 75 Q CB 0.715 29.445 28.738 -0.014 0.000 1.276 75 Q HN 0.430 nan 8.270 nan 0.000 0.489 76 P HA -0.235 nan 4.420 nan 0.000 0.216 76 P C -0.156 177.144 177.300 0.001 0.000 1.151 76 P CA 2.071 65.186 63.100 0.026 0.000 0.953 76 P CB 0.119 31.828 31.700 0.015 0.000 0.789 77 D N -2.078 118.309 120.400 -0.022 0.000 2.943 77 D HA 0.407 5.009 4.640 -0.064 0.000 0.347 77 D C 0.343 176.608 176.300 -0.058 0.000 1.305 77 D CA -0.572 53.406 54.000 -0.038 0.000 0.870 77 D CB -0.070 40.718 40.800 -0.021 0.000 1.081 77 D HN 0.128 nan 8.370 nan 0.000 0.492 78 G N 0.282 109.022 108.800 -0.100 0.000 3.042 78 G HA2 0.722 4.643 3.960 -0.064 0.000 0.278 78 G HA3 0.722 4.643 3.960 -0.064 0.000 0.278 78 G C -2.901 171.895 174.900 -0.174 0.000 1.371 78 G CA -1.589 43.449 45.100 -0.103 0.000 1.009 78 G HN 0.081 nan 8.290 nan 0.000 0.523 79 P HA 0.233 nan 4.420 nan 0.000 0.279 79 P C -0.909 176.301 177.300 -0.151 0.000 1.252 79 P CA -0.602 62.431 63.100 -0.112 0.000 0.811 79 P CB 1.291 32.981 31.700 -0.015 0.000 1.035 80 W N 0.813 122.076 121.300 -0.061 0.000 2.181 80 W HA 0.130 4.746 4.660 -0.073 0.000 0.335 80 W C 0.998 177.504 176.519 -0.023 0.000 1.310 80 W CA -0.278 57.019 57.345 -0.079 0.000 1.226 80 W CB 0.080 29.468 29.460 -0.121 0.000 1.155 80 W HN 0.210 nan 8.180 nan 0.000 0.565 81 L N 2.002 123.393 121.223 0.280 0.000 2.977 81 L HA 0.315 4.617 4.340 -0.064 0.000 0.175 81 L C 0.198 177.182 176.870 0.191 0.000 1.360 81 L CA -1.135 53.820 54.840 0.191 0.000 1.392 81 L CB -0.737 41.424 42.059 0.170 0.000 2.342 81 L HN -0.056 nan 8.230 nan 0.000 0.524 82 V N 0.910 120.914 119.914 0.150 0.000 2.450 82 V HA -0.008 4.074 4.120 -0.064 0.000 0.281 82 V C 0.258 176.448 176.094 0.161 0.000 1.019 82 V CA 0.039 62.411 62.300 0.121 0.000 1.062 82 V CB -0.078 31.790 31.823 0.074 0.000 0.979 82 V HN 0.496 nan 8.190 nan 0.000 0.477 83 E N 4.115 124.391 120.200 0.127 0.000 2.338 83 E HA 0.207 4.519 4.350 -0.064 0.000 0.272 83 E C -0.382 176.308 176.600 0.149 0.000 1.029 83 E CA -0.412 56.067 56.400 0.131 0.000 0.872 83 E CB 0.707 30.434 29.700 0.044 0.000 1.015 83 E HN 0.538 nan 8.360 nan 0.000 0.417 84 Q N 0.972 120.917 119.800 0.242 0.000 2.312 84 Q HA 0.613 4.915 4.340 -0.064 0.000 0.263 84 Q C -1.091 175.072 176.000 0.271 0.000 0.995 84 Q CA -0.689 55.258 55.803 0.241 0.000 0.853 84 Q CB 2.194 31.125 28.738 0.322 0.000 1.300 84 Q HN 0.564 nan 8.270 nan 0.000 0.448 85 A N 1.787 124.718 122.820 0.185 0.000 2.393 85 A HA 0.719 5.000 4.320 -0.064 0.000 0.306 85 A C -1.073 176.602 177.584 0.151 0.000 1.050 85 A CA -0.562 51.571 52.037 0.161 0.000 0.724 85 A CB 1.502 20.541 19.000 0.064 0.000 1.248 85 A HN 0.399 nan 8.150 nan 0.000 0.424 86 V N 1.829 121.855 119.914 0.187 0.000 2.409 86 V HA 0.517 4.599 4.120 -0.064 0.000 0.291 86 V C 0.581 176.727 176.094 0.086 0.000 1.020 86 V CA -0.369 62.017 62.300 0.144 0.000 0.848 86 V CB 1.651 33.607 31.823 0.220 0.000 0.990 86 V HN 0.974 nan 8.190 nan 0.000 0.430 87 S N 3.589 119.325 115.700 0.060 0.000 2.610 87 S HA 0.438 4.870 4.470 -0.064 0.000 0.273 87 S C -0.269 174.365 174.600 0.056 0.000 1.274 87 S CA -0.079 58.148 58.200 0.046 0.000 1.023 87 S CB 0.434 63.654 63.200 0.033 0.000 0.962 87 S HN 1.005 nan 8.310 nan 0.000 0.523 88 D N 1.887 122.321 120.400 0.057 0.000 4.494 88 D HA -0.123 4.478 4.640 -0.064 0.000 0.243 88 D C 0.626 176.994 176.300 0.113 0.000 1.082 88 D CA 0.433 54.476 54.000 0.072 0.000 1.170 88 D CB -0.950 39.887 40.800 0.062 0.000 0.792 88 D HN 0.230 nan 8.370 nan 0.000 0.376 89 V N 3.444 123.442 119.914 0.140 0.000 2.244 89 V HA -0.208 3.873 4.120 -0.064 0.000 0.244 89 V C 2.754 179.053 176.094 0.342 0.000 1.042 89 V CA 2.575 65.026 62.300 0.252 0.000 1.006 89 V CB -0.799 31.159 31.823 0.224 0.000 0.641 89 V HN 0.720 nan 8.190 nan 0.000 0.446 90 A N -0.100 122.858 122.820 0.230 0.000 1.986 90 A HA -0.326 3.956 4.320 -0.064 0.000 0.220 90 A C 2.142 179.861 177.584 0.225 0.000 1.171 90 A CA 2.321 54.495 52.037 0.227 0.000 0.640 90 A CB -1.057 18.011 19.000 0.112 0.000 0.811 90 A HN 0.700 nan 8.150 nan 0.000 0.451 91 N N -0.980 117.813 118.700 0.156 0.000 2.166 91 N HA -0.197 4.505 4.740 -0.064 0.000 0.186 91 N C 1.581 177.144 175.510 0.089 0.000 1.019 91 N CA 1.148 54.262 53.050 0.107 0.000 0.856 91 N CB -0.092 38.439 38.487 0.074 0.000 0.993 91 N HN 0.451 nan 8.380 nan 0.000 0.426 92 Q N -0.235 119.611 119.800 0.075 0.000 2.226 92 Q HA -0.110 4.192 4.340 -0.064 0.000 0.204 92 Q C 1.220 177.096 176.000 -0.207 0.000 0.975 92 Q CA 1.150 56.903 55.803 -0.083 0.000 0.866 92 Q CB -0.349 28.294 28.738 -0.159 0.000 0.915 92 Q HN 0.530 nan 8.270 nan 0.000 0.440 93 F N 0.537 120.542 119.950 0.091 0.000 2.746 93 F HA 0.298 4.785 4.527 -0.067 0.000 0.297 93 F C 1.172 177.006 175.800 0.058 0.000 1.113 93 F CA -0.251 57.796 58.000 0.078 0.000 1.367 93 F CB -0.115 38.929 39.000 0.072 0.000 1.111 93 F HN -0.174 nan 8.300 nan 0.000 0.590 94 A N 0.521 123.456 122.820 0.192 0.000 2.587 94 A HA 0.332 4.613 4.320 -0.064 0.000 0.235 94 A C 1.535 179.177 177.584 0.097 0.000 1.044 94 A CA 1.166 53.278 52.037 0.125 0.000 0.754 94 A CB -0.794 18.259 19.000 0.088 0.000 0.968 94 A HN 0.937 nan 8.150 nan 0.000 0.509 95 G N 0.978 109.828 108.800 0.084 0.000 2.278 95 G HA2 -0.156 3.766 3.960 -0.064 0.000 0.210 95 G HA3 -0.156 3.766 3.960 -0.064 0.000 0.210 95 G C 0.043 174.986 174.900 0.072 0.000 1.000 95 G CA 0.075 45.215 45.100 0.067 0.000 0.635 95 G HN 1.074 nan 8.290 nan 0.000 0.495 96 I N 1.647 122.274 120.570 0.096 0.000 2.534 96 I HA 0.452 4.584 4.170 -0.064 0.000 0.288 96 I C -1.483 174.693 176.117 0.098 0.000 1.077 96 I CA -0.782 60.573 61.300 0.093 0.000 1.051 96 I CB 2.125 40.189 38.000 0.106 0.000 1.234 96 I HN -0.010 nan 8.210 nan 0.000 0.425 97 D N 3.145 123.585 120.400 0.066 0.000 2.350 97 D HA 0.603 5.205 4.640 -0.064 0.000 0.238 97 D C 0.862 177.184 176.300 0.037 0.000 0.989 97 D CA 0.236 54.265 54.000 0.048 0.000 0.921 97 D CB 1.891 42.712 40.800 0.034 0.000 1.297 97 D HN 0.798 nan 8.370 nan 0.000 0.490 98 G N 0.550 109.363 108.800 0.022 0.000 2.189 98 G HA2 -0.293 3.628 3.960 -0.064 0.000 0.267 98 G HA3 -0.293 3.628 3.960 -0.064 0.000 0.267 98 G C 0.130 175.042 174.900 0.019 0.000 0.975 98 G CA 1.265 46.374 45.100 0.016 0.000 0.644 98 G HN 0.742 nan 8.290 nan 0.000 0.537 99 K N -1.977 118.442 120.400 0.031 0.000 2.617 99 K HA 0.848 5.130 4.320 -0.064 0.000 0.293 99 K C -0.786 175.847 176.600 0.055 0.000 1.034 99 K CA -0.518 55.785 56.287 0.027 0.000 0.884 99 K CB 1.192 33.715 32.500 0.038 0.000 1.541 99 K HN 1.667 nan 8.250 nan 0.000 0.409 100 A N 0.845 123.673 122.820 0.014 0.000 2.567 100 A HA 0.632 4.913 4.320 -0.064 0.000 0.291 100 A C -1.632 175.901 177.584 -0.084 0.000 1.048 100 A CA -0.908 51.165 52.037 0.059 0.000 0.661 100 A CB 1.494 20.636 19.000 0.236 0.000 1.288 100 A HN 0.912 nan 8.150 nan 0.000 0.424 101 M N 0.090 119.652 119.600 -0.063 0.000 2.484 101 M HA 0.841 5.283 4.480 -0.064 0.000 0.289 101 M C -1.884 174.332 176.300 -0.140 0.000 1.206 101 M CA -0.852 54.305 55.300 -0.238 0.000 0.892 101 M CB 2.149 34.561 32.600 -0.313 0.000 1.712 101 M HN 0.432 nan 8.290 nan 0.000 0.462 102 V N 1.745 121.577 119.914 -0.137 0.000 2.483 102 V HA 0.602 4.684 4.120 -0.064 0.000 0.297 102 V C -0.497 175.628 176.094 0.052 0.000 1.027 102 V CA -0.266 62.066 62.300 0.052 0.000 0.855 102 V CB 2.027 33.970 31.823 0.199 0.000 0.995 102 V HN 1.030 nan 8.190 nan 0.000 0.424 103 T N 4.155 118.732 114.554 0.037 0.000 2.856 103 T HA 0.691 5.003 4.350 -0.064 0.000 0.283 103 T C -0.574 174.153 174.700 0.046 0.000 1.008 103 T CA -0.491 61.581 62.100 -0.045 0.000 0.997 103 T CB 1.930 70.710 68.868 -0.146 0.000 0.992 103 T HN 0.341 nan 8.240 nan 0.000 0.454 104 V N 3.719 123.607 119.914 -0.043 0.000 2.483 104 V HA 0.512 4.593 4.120 -0.064 0.000 0.297 104 V C -1.121 174.946 176.094 -0.046 0.000 1.027 104 V CA -0.901 61.443 62.300 0.073 0.000 0.855 104 V CB 1.023 32.891 31.823 0.076 0.000 0.995 104 V HN 0.766 nan 8.190 nan 0.000 0.424 105 F N 2.346 122.287 119.950 -0.016 0.000 2.421 105 F HA 0.481 4.972 4.527 -0.061 0.000 0.337 105 F C 0.426 176.101 175.800 -0.208 0.000 1.105 105 F CA -0.857 57.026 58.000 -0.196 0.000 1.049 105 F CB 1.202 39.928 39.000 -0.456 0.000 1.139 105 F HN 0.412 nan 8.300 nan 0.000 0.479 106 D N 2.219 122.626 120.400 0.013 0.000 2.443 106 D HA 0.115 4.716 4.640 -0.064 0.000 0.221 106 D C 0.063 176.316 176.300 -0.079 0.000 1.097 106 D CA -0.169 53.851 54.000 0.034 0.000 0.865 106 D CB 0.166 41.050 40.800 0.140 0.000 1.034 106 D HN 0.459 nan 8.370 nan 0.000 0.511 107 H N 3.020 122.116 119.070 0.043 0.000 2.568 107 H HA 0.274 4.793 4.556 -0.061 0.000 0.302 107 H C 1.605 176.909 175.328 -0.040 0.000 1.065 107 H CA 0.408 56.465 56.048 0.016 0.000 1.140 107 H CB 0.488 30.257 29.762 0.011 0.000 1.474 107 H HN 0.735 nan 8.280 nan 0.000 0.545 108 G N 2.080 110.889 108.800 0.014 0.000 5.045 108 G HA2 -0.406 3.516 3.960 -0.064 0.000 0.229 108 G HA3 -0.406 3.516 3.960 -0.064 0.000 0.229 108 G C 0.928 175.784 174.900 -0.074 0.000 1.440 108 G CA 0.595 45.683 45.100 -0.020 0.000 0.936 108 G HN 0.535 nan 8.290 nan 0.000 0.690 109 D N 0.673 121.042 120.400 -0.052 0.000 2.431 109 D HA 0.456 5.058 4.640 -0.064 0.000 0.213 109 D C 0.633 176.884 176.300 -0.082 0.000 1.130 109 D CA 0.297 54.256 54.000 -0.069 0.000 0.834 109 D CB 0.374 41.149 40.800 -0.042 0.000 0.985 109 D HN 0.625 nan 8.370 nan 0.000 0.504 110 K N -0.476 119.873 120.400 -0.085 0.000 2.551 110 K HA 0.347 4.629 4.320 -0.064 0.000 0.269 110 K C -1.668 174.921 176.600 -0.018 0.000 0.949 110 K CA -0.765 55.511 56.287 -0.017 0.000 0.849 110 K CB 1.968 34.501 32.500 0.055 0.000 1.411 110 K HN -0.055 nan 8.250 nan 0.000 0.432 111 Y N 1.357 121.797 120.300 0.233 0.000 2.328 111 Y HA 0.200 4.715 4.550 -0.058 0.000 0.337 111 Y C -0.029 175.971 175.900 0.165 0.000 0.966 111 Y CA -0.648 57.563 58.100 0.185 0.000 1.136 111 Y CB 2.076 40.652 38.460 0.193 0.000 1.170 111 Y HN 0.383 nan 8.280 nan 0.000 0.470 112 Q N 3.605 123.599 119.800 0.324 0.000 2.278 112 Q HA 0.513 4.815 4.340 -0.064 0.000 0.257 112 Q C -1.574 174.604 176.000 0.298 0.000 0.928 112 Q CA -0.629 55.326 55.803 0.255 0.000 0.932 112 Q CB 1.186 30.054 28.738 0.218 0.000 1.221 112 Q HN 0.537 nan 8.270 nan 0.000 0.434 113 V N 4.670 124.687 119.914 0.172 0.000 2.417 113 V HA 0.433 4.514 4.120 -0.064 0.000 0.291 113 V C -0.452 175.745 176.094 0.172 0.000 1.024 113 V CA -0.684 61.730 62.300 0.191 0.000 0.861 113 V CB 1.665 33.593 31.823 0.175 0.000 0.985 113 V HN 0.570 nan 8.190 nan 0.000 0.436 114 V N 6.169 126.211 119.914 0.213 0.000 2.487 114 V HA 0.506 4.587 4.120 -0.064 0.000 0.298 114 V C -0.258 175.889 176.094 0.089 0.000 1.028 114 V CA -0.450 61.945 62.300 0.158 0.000 0.860 114 V CB 1.962 33.938 31.823 0.256 0.000 0.991 114 V HN 0.691 nan 8.190 nan 0.000 0.427 115 I N 5.583 126.160 120.570 0.010 0.000 2.312 115 I HA 0.407 4.539 4.170 -0.064 0.000 0.290 115 I C 0.741 176.809 176.117 -0.082 0.000 1.008 115 I CA -0.028 61.213 61.300 -0.098 0.000 1.226 115 I CB 0.887 38.685 38.000 -0.336 0.000 1.371 115 I HN 0.783 nan 8.210 nan 0.000 0.468 116 N N 4.927 123.606 118.700 -0.034 0.000 1.911 116 N HA -0.305 4.397 4.740 -0.064 0.000 0.160 116 N C 0.748 176.275 175.510 0.028 0.000 0.585 116 N CA 2.118 55.173 53.050 0.009 0.000 1.293 116 N CB -0.413 38.087 38.487 0.022 0.000 1.355 116 N HN 0.669 nan 8.380 nan 0.000 0.425 117 E N 1.060 121.276 120.200 0.027 0.000 2.489 117 E HA 0.151 4.462 4.350 -0.064 0.000 0.204 117 E C -0.332 176.285 176.600 0.028 0.000 1.006 117 E CA 0.045 56.468 56.400 0.038 0.000 0.936 117 E CB 0.414 30.136 29.700 0.036 0.000 1.002 117 E HN 0.301 nan 8.360 nan 0.000 0.488 118 K N 1.911 122.316 120.400 0.008 0.000 2.276 118 K HA 0.208 4.489 4.320 -0.064 0.000 0.285 118 K C -0.404 176.202 176.600 0.009 0.000 1.062 118 K CA -0.032 56.255 56.287 -0.000 0.000 0.918 118 K CB 1.302 33.789 32.500 -0.021 0.000 1.055 118 K HN -0.174 nan 8.250 nan 0.000 0.477 119 T N 2.494 117.052 114.554 0.006 0.000 2.779 119 T HA 0.048 4.360 4.350 -0.064 0.000 0.296 119 T C 1.388 176.086 174.700 -0.003 0.000 0.938 119 T CA -0.337 61.767 62.100 0.007 0.000 1.119 119 T CB 0.838 69.692 68.868 -0.023 0.000 0.891 119 T HN 0.272 nan 8.240 nan 0.000 0.526 120 V N 4.490 124.407 119.914 0.006 0.000 2.685 120 V HA 0.397 4.479 4.120 -0.064 0.000 0.244 120 V C 0.702 176.747 176.094 -0.082 0.000 1.054 120 V CA 0.633 62.934 62.300 0.001 0.000 1.076 120 V CB 0.007 31.880 31.823 0.083 0.000 0.725 120 V HN 0.759 nan 8.190 nan 0.000 0.467 121 I N -0.704 119.771 120.570 -0.157 0.000 2.908 121 I HA 0.331 4.462 4.170 -0.064 0.000 0.300 121 I C -1.545 174.486 176.117 -0.142 0.000 1.385 121 I CA -0.550 60.598 61.300 -0.254 0.000 1.004 121 I CB 2.302 39.884 38.000 -0.698 0.000 1.309 121 I HN -0.053 nan 8.210 nan 0.000 0.449 122 Q N 5.907 125.655 119.800 -0.086 0.000 2.706 122 Q HA 0.175 4.477 4.340 -0.064 0.000 0.250 122 Q C -1.229 174.784 176.000 0.021 0.000 1.120 122 Q CA -0.400 55.402 55.803 -0.003 0.000 0.972 122 Q CB 0.663 29.387 28.738 -0.022 0.000 1.173 122 Q HN 0.529 nan 8.270 nan 0.000 0.522 123 Y N 1.623 121.874 120.300 -0.082 0.000 2.650 123 Y HA -0.032 4.482 4.550 -0.060 0.000 0.342 123 Y C 0.102 176.028 175.900 0.042 0.000 1.110 123 Y CA 0.523 58.604 58.100 -0.033 0.000 1.438 123 Y CB 0.571 39.036 38.460 0.007 0.000 1.181 123 Y HN 0.150 nan 8.280 nan 0.000 0.526 124 T N 7.923 122.270 114.554 -0.345 0.000 2.799 124 T HA 0.099 4.410 4.350 -0.064 0.000 0.296 124 T C -0.028 174.405 174.700 -0.445 0.000 0.947 124 T CA -0.494 61.438 62.100 -0.279 0.000 1.141 124 T CB 0.051 68.786 68.868 -0.222 0.000 0.891 124 T HN 0.530 nan 8.240 nan 0.000 0.533 125 K N 3.154 123.468 120.400 -0.143 0.000 2.436 125 K HA 0.034 4.316 4.320 -0.064 0.000 0.275 125 K C 1.151 177.744 176.600 -0.012 0.000 0.999 125 K CA 0.157 56.462 56.287 0.029 0.000 0.980 125 K CB 0.545 33.059 32.500 0.025 0.000 0.919 125 K HN 0.657 nan 8.250 nan 0.000 0.484 126 Q N 1.105 120.978 119.800 0.121 0.000 2.280 126 Q HA 0.236 4.538 4.340 -0.064 0.000 0.228 126 Q C -0.188 175.885 176.000 0.122 0.000 0.857 126 Q CA 0.313 56.172 55.803 0.093 0.000 0.939 126 Q CB 0.674 29.497 28.738 0.142 0.000 1.114 126 Q HN 0.500 nan 8.270 nan 0.000 0.514 127 I N 0.829 121.504 120.570 0.174 0.000 2.610 127 I HA 0.190 4.322 4.170 -0.064 0.000 0.289 127 I C -0.455 175.757 176.117 0.158 0.000 1.163 127 I CA -0.702 60.688 61.300 0.150 0.000 1.044 127 I CB 2.201 40.301 38.000 0.167 0.000 1.251 127 I HN -0.053 nan 8.210 nan 0.000 0.424 128 S N 3.890 119.650 115.700 0.099 0.000 2.745 128 S HA 1.024 5.456 4.470 -0.064 0.000 0.292 128 S C 0.007 174.662 174.600 0.090 0.000 1.133 128 S CA -0.134 58.111 58.200 0.076 0.000 0.998 128 S CB 2.252 65.470 63.200 0.031 0.000 1.087 128 S HN 1.322 nan 8.310 nan 0.000 0.551 129 G N -0.670 108.178 108.800 0.081 0.000 2.353 129 G HA2 0.290 4.212 3.960 -0.064 0.000 0.424 129 G HA3 0.290 4.212 3.960 -0.064 0.000 0.424 129 G C -1.915 173.046 174.900 0.102 0.000 1.320 129 G CA -0.991 44.159 45.100 0.083 0.000 0.995 129 G HN 0.780 nan 8.290 nan 0.000 0.580 130 L N 0.860 122.134 121.223 0.086 0.000 2.349 130 L HA 0.552 4.853 4.340 -0.064 0.000 0.275 130 L C 1.249 178.179 176.870 0.101 0.000 1.115 130 L CA -0.041 54.852 54.840 0.088 0.000 0.820 130 L CB 1.282 43.379 42.059 0.063 0.000 1.135 130 L HN 0.582 nan 8.230 nan 0.000 0.445 131 T N 1.581 116.201 114.554 0.109 0.000 2.761 131 T HA 0.170 4.482 4.350 -0.064 0.000 0.296 131 T C 0.994 175.729 174.700 0.060 0.000 0.934 131 T CA -0.153 62.005 62.100 0.096 0.000 1.091 131 T CB 0.714 69.635 68.868 0.088 0.000 0.896 131 T HN 0.662 nan 8.240 nan 0.000 0.515 132 S N 1.914 117.649 115.700 0.060 0.000 2.505 132 S HA 0.219 4.651 4.470 -0.064 0.000 0.216 132 S C 0.734 175.330 174.600 -0.006 0.000 1.018 132 S CA -0.451 57.764 58.200 0.024 0.000 0.911 132 S CB 0.361 63.575 63.200 0.024 0.000 0.818 132 S HN 0.849 nan 8.310 nan 0.000 0.497 133 S N 0.491 116.211 115.700 0.035 0.000 2.570 133 S HA 0.778 5.209 4.470 -0.064 0.000 0.270 133 S C -1.347 173.346 174.600 0.156 0.000 1.149 133 S CA -0.977 57.231 58.200 0.013 0.000 0.837 133 S CB 1.405 64.576 63.200 -0.048 0.000 1.124 133 S HN 0.148 nan 8.310 nan 0.000 0.465 134 L N 1.620 122.917 121.223 0.123 0.000 2.371 134 L HA 0.897 5.199 4.340 -0.064 0.000 0.262 134 L C -0.287 176.787 176.870 0.340 0.000 1.006 134 L CA -0.744 54.256 54.840 0.265 0.000 0.818 134 L CB 2.396 44.549 42.059 0.157 0.000 1.354 134 L HN 1.046 nan 8.230 nan 0.000 0.415 135 S N 0.241 116.207 115.700 0.444 0.000 2.618 135 S HA 0.697 5.129 4.470 -0.064 0.000 0.277 135 S C -1.687 173.134 174.600 0.370 0.000 1.138 135 S CA -0.667 57.771 58.200 0.398 0.000 0.844 135 S CB 2.280 65.772 63.200 0.487 0.000 1.127 135 S HN 0.557 nan 8.310 nan 0.000 0.474 136 Y N 2.152 122.558 120.300 0.176 0.000 2.333 136 Y HA 0.676 5.183 4.550 -0.071 0.000 0.324 136 Y C -1.387 174.582 175.900 0.115 0.000 1.033 136 Y CA -1.139 57.027 58.100 0.110 0.000 1.224 136 Y CB 1.043 39.583 38.460 0.133 0.000 1.120 136 Y HN 0.920 nan 8.280 nan 0.000 0.457 137 N N 4.232 122.886 118.700 -0.077 0.000 2.362 137 N HA 0.882 5.584 4.740 -0.064 0.000 0.298 137 N C -1.508 173.853 175.510 -0.248 0.000 1.048 137 N CA 0.285 53.227 53.050 -0.180 0.000 0.858 137 N CB 1.843 40.353 38.487 0.038 0.000 1.218 137 N HN 0.996 nan 8.380 nan 0.000 0.488 138 A N 0.662 123.313 122.820 -0.281 0.000 2.489 138 A HA 0.469 4.751 4.320 -0.064 0.000 0.293 138 A C -0.868 176.629 177.584 -0.144 0.000 1.004 138 A CA -0.639 51.288 52.037 -0.184 0.000 0.626 138 A CB -0.161 18.735 19.000 -0.174 0.000 1.345 138 A HN 0.679 nan 8.150 nan 0.000 0.447 139 T N -1.320 113.184 114.554 -0.083 0.000 2.928 139 T HA 0.550 4.862 4.350 -0.064 0.000 0.284 139 T C 0.562 175.238 174.700 -0.041 0.000 1.008 139 T CA 0.109 62.175 62.100 -0.056 0.000 1.057 139 T CB 1.248 70.093 68.868 -0.039 0.000 1.018 139 T HN 0.598 nan 8.240 nan 0.000 0.493 140 E N 0.439 120.623 120.200 -0.026 0.000 2.401 140 E HA -0.123 4.189 4.350 -0.064 0.000 0.199 140 E C 1.504 178.102 176.600 -0.004 0.000 1.023 140 E CA 0.716 57.112 56.400 -0.005 0.000 0.859 140 E CB 0.158 29.858 29.700 0.000 0.000 0.780 140 E HN 0.634 nan 8.360 nan 0.000 0.523 141 E N 0.097 120.288 120.200 -0.015 0.000 2.079 141 E HA -0.050 4.261 4.350 -0.064 0.000 0.191 141 E C 1.917 178.501 176.600 -0.026 0.000 0.961 141 E CA 1.274 57.664 56.400 -0.017 0.000 0.823 141 E CB -0.224 29.465 29.700 -0.018 0.000 0.789 141 E HN 0.235 nan 8.360 nan 0.000 0.459 142 T N -1.248 113.285 114.554 -0.035 0.000 3.214 142 T HA 0.245 4.557 4.350 -0.064 0.000 0.264 142 T C 0.601 175.260 174.700 -0.068 0.000 1.012 142 T CA -0.339 61.732 62.100 -0.049 0.000 0.901 142 T CB 0.151 68.990 68.868 -0.047 0.000 1.070 142 T HN -0.103 nan 8.240 nan 0.000 0.561 143 S N 1.255 116.922 115.700 -0.054 0.000 2.584 143 S HA 0.437 4.869 4.470 -0.064 0.000 0.273 143 S C 1.314 175.832 174.600 -0.136 0.000 1.311 143 S CA -0.904 57.255 58.200 -0.067 0.000 1.034 143 S CB 0.157 63.384 63.200 0.045 0.000 0.939 143 S HN 0.556 nan 8.310 nan 0.000 0.513 144 I N 0.684 121.060 120.570 -0.323 0.000 3.728 144 I HA 0.375 4.507 4.170 -0.064 0.000 0.307 144 I C -0.607 175.319 176.117 -0.319 0.000 1.276 144 I CA -0.005 61.026 61.300 -0.448 0.000 1.285 144 I CB -0.030 37.504 38.000 -0.777 0.000 1.038 144 I HN 0.242 nan 8.210 nan 0.000 0.445 145 F N 1.387 121.252 119.950 -0.142 0.000 2.613 145 F HA 0.547 5.031 4.527 -0.071 0.000 0.342 145 F C 1.066 176.852 175.800 -0.022 0.000 1.066 145 F CA -2.074 55.840 58.000 -0.143 0.000 1.002 145 F CB 0.954 39.793 39.000 -0.268 0.000 1.319 145 F HN -0.064 nan 8.300 nan 0.000 0.495 146 S N -1.128 114.680 115.700 0.179 0.000 2.587 146 S HA 0.096 4.527 4.470 -0.064 0.000 0.260 146 S C 1.187 175.923 174.600 0.227 0.000 1.353 146 S CA 0.133 58.412 58.200 0.131 0.000 0.995 146 S CB 0.391 63.627 63.200 0.060 0.000 0.912 146 S HN 0.772 nan 8.310 nan 0.000 0.568 147 T N -1.823 112.842 114.554 0.185 0.000 2.833 147 T HA 0.009 4.321 4.350 -0.064 0.000 0.269 147 T C 0.557 175.441 174.700 0.306 0.000 1.054 147 T CA 0.716 62.949 62.100 0.220 0.000 1.135 147 T CB -0.529 68.412 68.868 0.121 0.000 0.869 147 T HN 0.454 nan 8.240 nan 0.000 0.466 148 V N 1.705 121.749 119.914 0.217 0.000 2.487 148 V HA 0.564 4.646 4.120 -0.064 0.000 0.298 148 V C -0.471 175.685 176.094 0.103 0.000 1.028 148 V CA -1.047 61.372 62.300 0.200 0.000 0.860 148 V CB 1.972 33.870 31.823 0.124 0.000 0.991 148 V HN 0.185 nan 8.190 nan 0.000 0.427 149 V N 4.025 123.981 119.914 0.070 0.000 2.435 149 V HA 0.382 4.463 4.120 -0.064 0.000 0.290 149 V C 0.131 176.279 176.094 0.090 0.000 1.030 149 V CA -0.555 61.703 62.300 -0.071 0.000 0.881 149 V CB 1.785 33.365 31.823 -0.404 0.000 0.983 149 V HN 0.962 nan 8.190 nan 0.000 0.445 150 E N 3.509 123.777 120.200 0.114 0.000 2.229 150 E HA 0.618 4.930 4.350 -0.064 0.000 0.283 150 E C -0.422 176.317 176.600 0.231 0.000 1.030 150 E CA -0.455 56.042 56.400 0.162 0.000 0.836 150 E CB 1.257 31.026 29.700 0.115 0.000 1.068 150 E HN 0.824 nan 8.360 nan 0.000 0.401 151 A N 4.032 126.954 122.820 0.170 0.000 2.318 151 A HA 0.555 4.836 4.320 -0.064 0.000 0.324 151 A C -1.083 176.563 177.584 0.104 0.000 1.170 151 A CA -0.648 51.406 52.037 0.028 0.000 0.810 151 A CB 1.433 20.365 19.000 -0.113 0.000 1.198 151 A HN 0.427 nan 8.150 nan 0.000 0.484 152 V N 2.312 122.248 119.914 0.036 0.000 2.588 152 V HA 0.664 4.746 4.120 -0.064 0.000 0.304 152 V C 0.246 176.238 176.094 -0.171 0.000 1.042 152 V CA -0.197 62.082 62.300 -0.035 0.000 0.877 152 V CB 1.992 33.844 31.823 0.049 0.000 0.996 152 V HN 1.111 nan 8.190 nan 0.000 0.425 153 T N 1.221 115.642 114.554 -0.221 0.000 2.885 153 T HA 0.745 5.057 4.350 -0.064 0.000 0.285 153 T C -1.188 173.274 174.700 -0.395 0.000 1.019 153 T CA -0.584 61.404 62.100 -0.186 0.000 1.010 153 T CB 1.478 70.334 68.868 -0.021 0.000 1.022 153 T HN 0.366 nan 8.240 nan 0.000 0.466 154 Y N 1.571 121.860 120.300 -0.019 0.000 2.447 154 Y HA 0.496 5.010 4.550 -0.061 0.000 0.325 154 Y C 0.886 176.786 175.900 0.000 0.000 0.976 154 Y CA -0.814 57.281 58.100 -0.009 0.000 1.280 154 Y CB 1.494 39.941 38.460 -0.022 0.000 1.104 154 Y HN 1.011 nan 8.280 nan 0.000 0.486 155 T N -1.803 112.812 114.554 0.101 0.000 2.950 155 T HA 0.640 4.952 4.350 -0.064 0.000 0.288 155 T C 0.871 175.616 174.700 0.075 0.000 1.035 155 T CA -0.518 61.630 62.100 0.080 0.000 1.028 155 T CB 1.703 70.603 68.868 0.053 0.000 1.109 155 T HN 1.069 nan 8.240 nan 0.000 0.514 156 G N 0.373 109.212 108.800 0.065 0.000 2.221 156 G HA2 -0.206 3.716 3.960 -0.064 0.000 0.265 156 G HA3 -0.206 3.716 3.960 -0.064 0.000 0.265 156 G C 0.537 175.473 174.900 0.061 0.000 1.041 156 G CA 0.434 45.567 45.100 0.056 0.000 0.807 156 G HN 0.790 nan 8.290 nan 0.000 0.502 157 L N -0.730 120.536 121.223 0.073 0.000 2.131 157 L HA 0.306 4.608 4.340 -0.064 0.000 0.206 157 L C 2.392 179.300 176.870 0.063 0.000 1.087 157 L CA 0.930 55.814 54.840 0.073 0.000 0.767 157 L CB -0.783 41.328 42.059 0.087 0.000 0.917 157 L HN 0.523 nan 8.230 nan 0.000 0.441 158 A N 0.000 122.858 122.820 0.063 0.000 2.254 158 A HA 0.000 4.282 4.320 -0.064 0.000 0.244 158 A CA 0.000 52.070 52.037 0.056 0.000 0.836 158 A CB 0.000 19.034 19.000 0.056 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486