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 2uus_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYKKPKLLYC SNGGHFLRIL PDGTVDGTRD RSDQHIQLQL SAESAGEVYI DATA SEQUENCE KGTETGQYLA MDTEGLLYGS QTPNEECLFL ERLEENHYNT YTSKKHAEKN DATA SEQUENCE WFVGLKKNGS CKRGPRTHYG QKAILFLPLP VS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.666 175.510 0.259 0.000 1.280 7 N CA 0.000 53.179 53.050 0.215 0.000 0.885 7 N CB 0.000 38.586 38.487 0.165 0.000 1.341 8 Y N -0.237 120.103 120.300 0.067 0.000 2.981 8 Y HA 0.489 5.037 4.550 -0.003 0.000 0.359 8 Y C -0.674 175.251 175.900 0.041 0.000 1.359 8 Y CA -0.788 57.343 58.100 0.052 0.000 1.105 8 Y CB 0.288 38.778 38.460 0.050 0.000 1.840 8 Y HN -0.137 nan 8.280 nan 0.000 0.426 9 K N 1.028 120.314 120.400 -1.857 0.000 2.121 9 K HA 0.294 4.612 4.320 -0.003 0.000 0.203 9 K C -0.323 175.915 176.600 -0.603 0.000 1.041 9 K CA 0.858 56.498 56.287 -1.079 0.000 0.969 9 K CB -0.032 31.918 32.500 -0.917 0.000 0.799 9 K HN 0.444 nan 8.250 nan 0.000 0.456 10 K N 1.402 121.483 120.400 -0.531 0.000 2.168 10 K HA 0.214 4.532 4.320 -0.003 0.000 0.258 10 K C -2.452 174.154 176.600 0.010 0.000 1.010 10 K CA -1.823 54.411 56.287 -0.088 0.000 0.929 10 K CB 0.155 32.702 32.500 0.079 0.000 0.998 10 K HN -0.075 nan 8.250 nan 0.000 0.479 11 P HA 0.176 nan 4.420 nan 0.000 0.277 11 P C -0.825 176.506 177.300 0.051 0.000 1.240 11 P CA -0.298 62.814 63.100 0.019 0.000 0.798 11 P CB 0.695 32.387 31.700 -0.013 0.000 0.979 12 K N 1.070 121.500 120.400 0.050 0.000 2.433 12 K HA 0.592 4.910 4.320 -0.003 0.000 0.252 12 K C -0.831 175.794 176.600 0.042 0.000 1.015 12 K CA -0.899 55.425 56.287 0.063 0.000 0.860 12 K CB 1.066 33.626 32.500 0.099 0.000 1.359 12 K HN 0.185 nan 8.250 nan 0.000 0.452 13 L N 1.111 122.376 121.223 0.070 0.000 2.331 13 L HA 0.520 4.858 4.340 -0.003 0.000 0.275 13 L C -0.258 176.758 176.870 0.243 0.000 1.022 13 L CA -0.508 54.401 54.840 0.114 0.000 0.812 13 L CB 0.698 42.789 42.059 0.053 0.000 1.257 13 L HN 0.387 nan 8.230 nan 0.000 0.435 14 L N 3.016 124.424 121.223 0.309 0.000 2.318 14 L HA 0.388 4.726 4.340 -0.003 0.000 0.277 14 L C -1.183 176.006 176.870 0.531 0.000 1.008 14 L CA -0.533 54.514 54.840 0.344 0.000 0.846 14 L CB 1.084 43.200 42.059 0.097 0.000 1.220 14 L HN 0.491 nan 8.230 nan 0.000 0.423 15 Y N 3.628 124.136 120.300 0.346 0.000 2.326 15 Y HA 0.367 4.916 4.550 -0.002 0.000 0.337 15 Y C -0.242 175.696 175.900 0.063 0.000 1.023 15 Y CA -0.430 57.712 58.100 0.071 0.000 1.143 15 Y CB 1.394 39.813 38.460 -0.068 0.000 1.183 15 Y HN 0.587 nan 8.280 nan 0.000 0.485 16 C N 6.334 125.230 119.300 -0.673 0.000 2.264 16 C HA 0.321 4.779 4.460 -0.003 0.000 0.324 16 C C 1.199 175.643 174.990 -0.909 0.000 1.267 16 C CA 0.079 58.657 59.018 -0.734 0.000 1.618 16 C CB -0.748 26.616 27.740 -0.625 0.000 2.278 16 C HN 1.001 nan 8.230 nan 0.000 0.499 17 S N 4.013 119.307 115.700 -0.675 0.000 2.603 17 S HA -0.086 4.382 4.470 -0.003 0.000 0.220 17 S C 1.406 175.816 174.600 -0.317 0.000 0.967 17 S CA 0.883 58.805 58.200 -0.464 0.000 0.920 17 S CB -0.477 62.618 63.200 -0.175 0.000 0.773 17 S HN 0.875 nan 8.310 nan 0.000 0.529 18 N N 2.728 121.224 118.700 -0.341 0.000 2.039 18 N HA -0.017 4.722 4.740 -0.003 0.000 0.193 18 N C 1.484 176.908 175.510 -0.143 0.000 1.044 18 N CA 2.054 54.964 53.050 -0.235 0.000 0.847 18 N CB -0.845 37.493 38.487 -0.249 0.000 1.030 18 N HN 0.512 nan 8.380 nan 0.000 0.422 19 G N -2.859 105.887 108.800 -0.090 0.000 3.274 19 G HA2 0.372 4.330 3.960 -0.003 0.000 0.250 19 G HA3 0.372 4.330 3.960 -0.003 0.000 0.250 19 G C 0.382 175.213 174.900 -0.113 0.000 1.024 19 G CA 0.164 45.283 45.100 0.031 0.000 0.840 19 G HN 0.625 nan 8.290 nan 0.000 0.522 20 G N 0.477 109.132 108.800 -0.242 0.000 2.289 20 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.280 20 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.280 20 G C -0.281 174.344 174.900 -0.458 0.000 1.089 20 G CA 0.150 45.053 45.100 -0.327 0.000 0.939 20 G HN 0.748 nan 8.290 nan 0.000 0.499 21 H N -1.565 117.306 119.070 -0.331 0.000 2.679 21 H HA 0.722 5.276 4.556 -0.002 0.000 0.367 21 H C -0.283 174.918 175.328 -0.213 0.000 1.162 21 H CA -0.874 55.075 56.048 -0.165 0.000 1.181 21 H CB 1.075 30.799 29.762 -0.063 0.000 1.693 21 H HN 0.138 nan 8.280 nan 0.000 0.538 22 F N 1.154 121.272 119.950 0.279 0.000 2.399 22 F HA 0.215 4.740 4.527 -0.003 0.000 0.334 22 F C 0.103 176.013 175.800 0.184 0.000 1.097 22 F CA -0.925 57.224 58.000 0.249 0.000 1.076 22 F CB 0.829 39.955 39.000 0.209 0.000 1.162 22 F HN 0.282 nan 8.300 nan 0.000 0.495 23 L N 4.161 125.586 121.223 0.337 0.000 2.453 23 L HA 0.300 4.638 4.340 -0.003 0.000 0.272 23 L C -0.112 176.839 176.870 0.135 0.000 1.182 23 L CA 0.304 55.250 54.840 0.176 0.000 0.858 23 L CB 0.235 42.319 42.059 0.042 0.000 1.120 23 L HN 0.732 nan 8.230 nan 0.000 0.474 24 R N 5.518 126.073 120.500 0.092 0.000 2.574 24 R HA 0.596 4.934 4.340 -0.003 0.000 0.288 24 R C -1.730 174.596 176.300 0.042 0.000 1.004 24 R CA -0.612 55.539 56.100 0.085 0.000 0.895 24 R CB 1.105 31.474 30.300 0.114 0.000 1.191 24 R HN 0.736 nan 8.270 nan 0.000 0.444 25 I N 6.071 126.665 120.570 0.040 0.000 2.390 25 I HA 0.243 4.411 4.170 -0.003 0.000 0.283 25 I C -0.727 175.372 176.117 -0.030 0.000 1.016 25 I CA -1.017 60.286 61.300 0.006 0.000 1.151 25 I CB 1.413 39.408 38.000 -0.007 0.000 1.293 25 I HN 0.396 nan 8.210 nan 0.000 0.458 26 L N 8.995 130.168 121.223 -0.083 0.000 2.421 26 L HA 0.415 4.753 4.340 -0.003 0.000 0.263 26 L C -1.321 175.461 176.870 -0.148 0.000 1.122 26 L CA -2.007 52.705 54.840 -0.212 0.000 0.804 26 L CB 0.260 42.223 42.059 -0.161 0.000 1.150 26 L HN 0.246 nan 8.230 nan 0.000 0.457 27 P HA -0.124 nan 4.420 nan 0.000 0.219 27 P C 0.575 177.855 177.300 -0.033 0.000 1.146 27 P CA 1.005 64.057 63.100 -0.080 0.000 0.808 27 P CB 0.159 31.814 31.700 -0.076 0.000 0.779 28 D N -1.808 118.570 120.400 -0.036 0.000 2.355 28 D HA 0.055 4.693 4.640 -0.003 0.000 0.218 28 D C 1.418 177.731 176.300 0.021 0.000 1.004 28 D CA 0.820 54.817 54.000 -0.005 0.000 0.880 28 D CB -0.703 40.092 40.800 -0.010 0.000 0.911 28 D HN 0.243 nan 8.370 nan 0.000 0.528 29 G N -0.524 108.293 108.800 0.028 0.000 2.179 29 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.220 29 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.220 29 G C 0.330 175.284 174.900 0.090 0.000 0.990 29 G CA 0.195 45.342 45.100 0.078 0.000 0.646 29 G HN 0.451 nan 8.290 nan 0.000 0.517 30 T N 0.666 115.246 114.554 0.044 0.000 2.910 30 T HA 0.562 4.910 4.350 -0.003 0.000 0.293 30 T C 0.141 174.861 174.700 0.033 0.000 1.015 30 T CA -0.037 62.089 62.100 0.044 0.000 1.094 30 T CB 2.458 71.337 68.868 0.017 0.000 0.968 30 T HN 0.509 nan 8.240 nan 0.000 0.521 31 V N 4.019 123.958 119.914 0.043 0.000 2.540 31 V HA 0.576 4.694 4.120 -0.003 0.000 0.302 31 V C -0.425 175.682 176.094 0.020 0.000 1.035 31 V CA -0.712 61.605 62.300 0.027 0.000 0.873 31 V CB 1.769 33.610 31.823 0.030 0.000 0.992 31 V HN 1.106 nan 8.190 nan 0.000 0.428 32 D N 3.139 123.550 120.400 0.018 0.000 3.455 32 D HA 0.677 5.315 4.640 -0.003 0.000 0.320 32 D C -0.173 176.145 176.300 0.031 0.000 1.401 32 D CA -0.137 53.869 54.000 0.009 0.000 0.982 32 D CB 1.463 42.264 40.800 0.000 0.000 1.397 32 D HN 0.748 nan 8.370 nan 0.000 0.607 33 G N -1.834 106.978 108.800 0.020 0.000 2.660 33 G HA2 0.557 4.515 3.960 -0.003 0.000 0.294 33 G HA3 0.557 4.515 3.960 -0.003 0.000 0.294 33 G C -1.483 173.526 174.900 0.182 0.000 1.369 33 G CA -0.428 44.725 45.100 0.089 0.000 0.912 33 G HN 0.557 nan 8.290 nan 0.000 0.479 34 T N -1.037 113.708 114.554 0.317 0.000 2.894 34 T HA 0.430 4.778 4.350 -0.003 0.000 0.309 34 T C 0.611 175.512 174.700 0.334 0.000 1.208 34 T CA -0.615 61.688 62.100 0.338 0.000 1.016 34 T CB 1.724 70.728 68.868 0.227 0.000 1.192 34 T HN 0.407 nan 8.240 nan 0.000 0.491 35 R N 0.800 121.421 120.500 0.202 0.000 2.276 35 R HA 0.118 4.456 4.340 -0.003 0.000 0.196 35 R C -0.086 176.348 176.300 0.224 0.000 0.961 35 R CA -0.020 56.160 56.100 0.132 0.000 1.024 35 R CB 0.146 30.430 30.300 -0.028 0.000 0.940 35 R HN 0.477 nan 8.270 nan 0.000 0.480 36 D N 1.598 122.114 120.400 0.193 0.000 2.383 36 D HA -0.019 4.619 4.640 -0.003 0.000 0.245 36 D C 0.792 177.155 176.300 0.105 0.000 1.263 36 D CA 0.103 54.181 54.000 0.130 0.000 0.936 36 D CB 0.449 41.304 40.800 0.091 0.000 1.053 36 D HN -0.070 nan 8.370 nan 0.000 0.507 37 R N 2.114 122.665 120.500 0.085 0.000 2.341 37 R HA -0.054 4.284 4.340 -0.003 0.000 0.213 37 R C 0.892 177.115 176.300 -0.128 0.000 1.082 37 R CA 0.549 56.592 56.100 -0.094 0.000 1.017 37 R CB 0.272 30.545 30.300 -0.045 0.000 0.860 37 R HN 0.236 nan 8.270 nan 0.000 0.473 38 S N 0.025 115.692 115.700 -0.055 0.000 2.548 38 S HA -0.012 4.456 4.470 -0.003 0.000 0.215 38 S C 0.063 174.626 174.600 -0.062 0.000 0.976 38 S CA -0.294 57.871 58.200 -0.060 0.000 0.908 38 S CB 0.120 63.301 63.200 -0.032 0.000 0.781 38 S HN 0.295 nan 8.310 nan 0.000 0.519 39 D N 1.993 122.369 120.400 -0.041 0.000 2.458 39 D HA -0.005 4.633 4.640 -0.003 0.000 0.243 39 D C 0.654 176.896 176.300 -0.097 0.000 1.146 39 D CA 0.446 54.430 54.000 -0.027 0.000 0.877 39 D CB 0.641 41.471 40.800 0.049 0.000 1.176 39 D HN 0.236 nan 8.370 nan 0.000 0.461 40 Q N 1.938 121.619 119.800 -0.198 0.000 2.444 40 Q HA -0.072 4.266 4.340 -0.003 0.000 0.206 40 Q C 0.447 176.243 176.000 -0.341 0.000 0.948 40 Q CA 0.402 56.034 55.803 -0.285 0.000 0.946 40 Q CB 0.183 28.730 28.738 -0.319 0.000 1.027 40 Q HN 0.594 nan 8.270 nan 0.000 0.513 41 H N -0.766 118.290 119.070 -0.023 0.000 2.529 41 H HA 0.081 4.636 4.556 -0.003 0.000 0.277 41 H C 1.490 176.806 175.328 -0.019 0.000 1.004 41 H CA 0.162 56.198 56.048 -0.019 0.000 1.167 41 H CB 0.225 29.985 29.762 -0.004 0.000 1.445 41 H HN 0.282 nan 8.280 nan 0.000 0.554 42 I N -2.261 118.328 120.570 0.031 0.000 3.956 42 I HA 0.174 4.342 4.170 -0.003 0.000 0.333 42 I C -0.156 175.940 176.117 -0.035 0.000 1.302 42 I CA -0.171 61.137 61.300 0.013 0.000 1.122 42 I CB 0.275 38.267 38.000 -0.014 0.000 1.013 42 I HN -0.036 nan 8.210 nan 0.000 0.405 43 Q N 2.143 121.909 119.800 -0.056 0.000 2.279 43 Q HA 0.534 4.872 4.340 -0.003 0.000 0.256 43 Q C -1.223 174.749 176.000 -0.048 0.000 0.937 43 Q CA -0.470 55.297 55.803 -0.061 0.000 0.933 43 Q CB 2.074 30.766 28.738 -0.077 0.000 1.189 43 Q HN 0.238 nan 8.270 nan 0.000 0.417 44 L N 2.214 123.413 121.223 -0.040 0.000 2.354 44 L HA 0.415 4.753 4.340 -0.003 0.000 0.264 44 L C -0.694 176.153 176.870 -0.038 0.000 1.008 44 L CA -0.574 54.237 54.840 -0.049 0.000 0.819 44 L CB 1.917 43.945 42.059 -0.053 0.000 1.339 44 L HN 0.550 nan 8.230 nan 0.000 0.420 45 Q N 1.505 121.274 119.800 -0.051 0.000 2.320 45 Q HA 0.652 4.990 4.340 -0.003 0.000 0.268 45 Q C -1.673 174.329 176.000 0.003 0.000 1.023 45 Q CA -0.264 55.524 55.803 -0.026 0.000 0.744 45 Q CB 1.265 29.974 28.738 -0.047 0.000 1.246 45 Q HN 0.467 nan 8.270 nan 0.000 0.462 46 L N 2.226 123.478 121.223 0.047 0.000 2.421 46 L HA 0.747 5.085 4.340 -0.003 0.000 0.263 46 L C -0.256 176.690 176.870 0.127 0.000 1.122 46 L CA 0.130 55.025 54.840 0.092 0.000 0.804 46 L CB 1.766 43.890 42.059 0.108 0.000 1.150 46 L HN 0.835 nan 8.230 nan 0.000 0.457 47 S N 0.535 116.342 115.700 0.178 0.000 2.533 47 S HA 0.851 5.319 4.470 -0.003 0.000 0.271 47 S C -1.000 173.727 174.600 0.212 0.000 1.143 47 S CA -0.730 57.582 58.200 0.186 0.000 0.891 47 S CB 1.514 64.831 63.200 0.195 0.000 1.105 47 S HN 0.794 nan 8.310 nan 0.000 0.468 48 A N 1.951 124.873 122.820 0.169 0.000 2.252 48 A HA 0.632 4.950 4.320 -0.003 0.000 0.309 48 A C 0.885 178.555 177.584 0.145 0.000 1.285 48 A CA -0.460 51.662 52.037 0.142 0.000 0.900 48 A CB 0.510 19.581 19.000 0.117 0.000 1.157 48 A HN 1.029 nan 8.150 nan 0.000 0.536 49 E N 2.597 122.876 120.200 0.131 0.000 1.992 49 E HA -0.088 4.260 4.350 -0.003 0.000 0.202 49 E C 1.118 177.767 176.600 0.082 0.000 1.007 49 E CA 2.178 58.653 56.400 0.126 0.000 0.857 49 E CB 0.009 29.737 29.700 0.047 0.000 0.796 49 E HN 0.764 nan 8.360 nan 0.000 0.486 50 S N -1.276 114.455 115.700 0.051 0.000 3.137 50 S HA 0.742 5.210 4.470 -0.003 0.000 0.292 50 S C -0.515 174.110 174.600 0.041 0.000 1.041 50 S CA -0.561 57.665 58.200 0.044 0.000 0.956 50 S CB 0.478 63.697 63.200 0.031 0.000 1.360 50 S HN 0.400 nan 8.310 nan 0.000 0.690 51 A N 0.197 123.038 122.820 0.034 0.000 2.444 51 A HA 0.539 4.857 4.320 -0.003 0.000 0.273 51 A C 1.317 178.921 177.584 0.032 0.000 1.136 51 A CA 0.166 52.224 52.037 0.035 0.000 0.799 51 A CB -1.640 17.377 19.000 0.029 0.000 1.081 51 A HN 2.303 nan 8.150 nan 0.000 0.509 52 G N 2.146 110.971 108.800 0.041 0.000 2.143 52 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.248 52 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.248 52 G C -0.213 174.715 174.900 0.046 0.000 0.991 52 G CA 0.569 45.694 45.100 0.042 0.000 0.689 52 G HN 0.874 nan 8.290 nan 0.000 0.522 53 E N -0.779 119.445 120.200 0.040 0.000 2.256 53 E HA 0.601 4.950 4.350 -0.003 0.000 0.268 53 E C -0.097 176.504 176.600 0.002 0.000 0.877 53 E CA -0.639 55.769 56.400 0.013 0.000 0.757 53 E CB 2.945 32.625 29.700 -0.034 0.000 1.183 53 E HN 0.810 nan 8.360 nan 0.000 0.418 54 V N -0.406 119.507 119.914 -0.001 0.000 3.078 54 V HA 0.609 4.727 4.120 -0.003 0.000 0.311 54 V C -1.394 174.640 176.094 -0.099 0.000 1.138 54 V CA -0.859 61.455 62.300 0.025 0.000 1.007 54 V CB 1.149 33.070 31.823 0.164 0.000 1.045 54 V HN 0.564 nan 8.190 nan 0.000 0.432 55 Y N 1.620 122.034 120.300 0.189 0.000 2.487 55 Y HA 0.808 5.356 4.550 -0.004 0.000 0.337 55 Y C 0.088 176.076 175.900 0.147 0.000 1.076 55 Y CA -1.077 57.160 58.100 0.229 0.000 1.115 55 Y CB 2.064 40.689 38.460 0.275 0.000 1.235 55 Y HN 0.586 nan 8.280 nan 0.000 0.468 56 I N 2.710 123.449 120.570 0.282 0.000 2.468 56 I HA 0.330 4.498 4.170 -0.003 0.000 0.284 56 I C -0.791 175.303 176.117 -0.038 0.000 1.038 56 I CA -0.649 60.671 61.300 0.033 0.000 1.083 56 I CB 1.537 39.435 38.000 -0.169 0.000 1.223 56 I HN 0.418 nan 8.210 nan 0.000 0.443 57 K N 4.028 124.337 120.400 -0.151 0.000 2.259 57 K HA 0.675 4.993 4.320 -0.003 0.000 0.252 57 K C -0.073 176.396 176.600 -0.219 0.000 0.936 57 K CA -0.619 55.456 56.287 -0.355 0.000 0.810 57 K CB 2.120 34.229 32.500 -0.652 0.000 1.143 57 K HN 0.712 nan 8.250 nan 0.000 0.427 58 G N 1.125 109.810 108.800 -0.193 0.000 2.355 58 G HA2 0.059 4.017 3.960 -0.003 0.000 0.276 58 G HA3 0.059 4.017 3.960 -0.003 0.000 0.276 58 G C 1.003 175.842 174.900 -0.101 0.000 1.198 58 G CA -0.280 44.758 45.100 -0.104 0.000 0.876 58 G HN 0.785 nan 8.290 nan 0.000 0.478 59 T N -0.487 114.021 114.554 -0.077 0.000 2.904 59 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 59 T C 1.621 176.289 174.700 -0.053 0.000 1.059 59 T CA 1.324 63.381 62.100 -0.072 0.000 1.137 59 T CB 0.065 68.894 68.868 -0.065 0.000 0.879 59 T HN 0.468 nan 8.240 nan 0.000 0.467 60 E N 1.498 121.676 120.200 -0.037 0.000 2.076 60 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 60 E C 2.423 179.034 176.600 0.019 0.000 0.979 60 E CA 1.815 58.203 56.400 -0.020 0.000 0.807 60 E CB -0.219 29.448 29.700 -0.055 0.000 0.761 60 E HN 0.787 nan 8.360 nan 0.000 0.454 61 T N -3.470 111.109 114.554 0.041 0.000 3.010 61 T HA 0.204 4.552 4.350 -0.003 0.000 0.252 61 T C 1.521 176.219 174.700 -0.003 0.000 1.047 61 T CA 1.082 63.204 62.100 0.037 0.000 1.140 61 T CB 0.170 69.067 68.868 0.049 0.000 0.885 61 T HN 0.266 nan 8.240 nan 0.000 0.464 62 G N 1.238 110.011 108.800 -0.046 0.000 2.132 62 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.234 62 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.234 62 G C -0.259 174.579 174.900 -0.104 0.000 0.989 62 G CA -0.023 45.027 45.100 -0.084 0.000 0.676 62 G HN 0.708 nan 8.290 nan 0.000 0.522 63 Q N -0.683 119.063 119.800 -0.090 0.000 2.230 63 Q HA 0.613 4.952 4.340 -0.003 0.000 0.253 63 Q C -0.621 175.306 176.000 -0.122 0.000 0.919 63 Q CA -0.757 55.029 55.803 -0.028 0.000 0.908 63 Q CB 1.163 29.915 28.738 0.024 0.000 1.245 63 Q HN 0.367 nan 8.270 nan 0.000 0.437 64 Y N 0.759 121.053 120.300 -0.009 0.000 2.310 64 Y HA 0.181 4.729 4.550 -0.004 0.000 0.326 64 Y C 0.293 176.178 175.900 -0.026 0.000 1.151 64 Y CA -0.695 57.406 58.100 0.002 0.000 1.195 64 Y CB 0.682 39.156 38.460 0.024 0.000 1.210 64 Y HN 0.419 nan 8.280 nan 0.000 0.483 65 L N 3.463 124.766 121.223 0.134 0.000 2.455 65 L HA 0.500 4.838 4.340 -0.003 0.000 0.272 65 L C -0.178 176.794 176.870 0.170 0.000 1.174 65 L CA 0.152 55.025 54.840 0.055 0.000 0.869 65 L CB 0.093 42.121 42.059 -0.050 0.000 1.130 65 L HN 0.879 nan 8.230 nan 0.000 0.474 66 A N 6.566 129.359 122.820 -0.046 0.000 2.566 66 A HA 0.690 5.008 4.320 -0.003 0.000 0.292 66 A C -1.175 176.412 177.584 0.005 0.000 1.112 66 A CA -0.697 51.280 52.037 -0.100 0.000 0.707 66 A CB 2.001 20.679 19.000 -0.536 0.000 1.302 66 A HN 0.762 nan 8.150 nan 0.000 0.409 67 M N 2.242 121.954 119.600 0.186 0.000 2.259 67 M HA 0.425 4.903 4.480 -0.003 0.000 0.304 67 M C -1.218 175.331 176.300 0.415 0.000 1.019 67 M CA -0.597 54.902 55.300 0.331 0.000 0.922 67 M CB 1.338 34.152 32.600 0.357 0.000 1.600 67 M HN 0.962 nan 8.290 nan 0.000 0.433 68 D N 2.323 122.984 120.400 0.435 0.000 2.478 68 D HA 0.255 4.894 4.640 -0.003 0.000 0.269 68 D C 0.955 177.407 176.300 0.254 0.000 1.232 68 D CA -0.026 54.170 54.000 0.328 0.000 1.059 68 D CB 0.305 41.183 40.800 0.130 0.000 1.104 68 D HN 0.697 nan 8.370 nan 0.000 0.566 69 T N -2.730 111.947 114.554 0.205 0.000 2.915 69 T HA -0.118 4.230 4.350 -0.003 0.000 0.269 69 T C 1.108 175.903 174.700 0.159 0.000 1.071 69 T CA 1.093 63.315 62.100 0.205 0.000 1.132 69 T CB -0.332 68.636 68.868 0.167 0.000 0.878 69 T HN 0.373 nan 8.240 nan 0.000 0.479 70 E N 0.991 121.235 120.200 0.074 0.000 2.478 70 E HA 0.373 4.721 4.350 -0.003 0.000 0.194 70 E C 1.583 178.070 176.600 -0.188 0.000 1.045 70 E CA 0.571 56.966 56.400 -0.008 0.000 0.868 70 E CB -0.255 29.430 29.700 -0.025 0.000 0.885 70 E HN 0.652 nan 8.360 nan 0.000 0.505 71 G N -0.127 108.559 108.800 -0.189 0.000 2.159 71 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.227 71 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.227 71 G C -0.193 174.600 174.900 -0.178 0.000 0.986 71 G CA -0.195 44.644 45.100 -0.436 0.000 0.651 71 G HN 0.106 nan 8.290 nan 0.000 0.523 72 L N 0.668 121.871 121.223 -0.033 0.000 2.360 72 L HA 0.710 5.048 4.340 -0.003 0.000 0.271 72 L C 0.946 177.915 176.870 0.165 0.000 1.057 72 L CA -0.772 54.089 54.840 0.035 0.000 0.803 72 L CB 1.312 43.386 42.059 0.024 0.000 1.207 72 L HN 0.126 nan 8.230 nan 0.000 0.445 73 L N 2.988 124.301 121.223 0.150 0.000 2.350 73 L HA 0.452 4.790 4.340 -0.003 0.000 0.275 73 L C -0.738 176.282 176.870 0.250 0.000 1.099 73 L CA -0.423 54.527 54.840 0.183 0.000 0.808 73 L CB 0.554 42.670 42.059 0.095 0.000 1.149 73 L HN 0.612 nan 8.230 nan 0.000 0.442 74 Y N 0.274 120.624 120.300 0.083 0.000 2.689 74 Y HA 0.776 5.324 4.550 -0.003 0.000 0.333 74 Y C -0.443 175.507 175.900 0.083 0.000 1.208 74 Y CA -1.423 56.716 58.100 0.066 0.000 1.055 74 Y CB 1.205 39.700 38.460 0.059 0.000 1.304 74 Y HN 0.473 nan 8.280 nan 0.000 0.455 75 G N 0.681 109.546 108.800 0.108 0.000 2.379 75 G HA2 0.485 4.444 3.960 -0.003 0.000 0.327 75 G HA3 0.485 4.444 3.960 -0.003 0.000 0.327 75 G C -1.415 173.550 174.900 0.108 0.000 1.145 75 G CA -0.648 44.467 45.100 0.026 0.000 0.905 75 G HN 0.755 nan 8.290 nan 0.000 0.466 76 S N 0.750 116.487 115.700 0.062 0.000 2.500 76 S HA 0.291 4.759 4.470 -0.003 0.000 0.301 76 S C 1.145 175.843 174.600 0.163 0.000 1.092 76 S CA -0.680 57.602 58.200 0.137 0.000 1.030 76 S CB 1.598 64.852 63.200 0.091 0.000 1.031 76 S HN 0.639 nan 8.310 nan 0.000 0.483 77 Q N 2.827 122.709 119.800 0.137 0.000 2.230 77 Q HA 0.060 4.398 4.340 -0.003 0.000 0.202 77 Q C 0.025 176.099 176.000 0.124 0.000 0.963 77 Q CA 0.864 56.742 55.803 0.126 0.000 0.866 77 Q CB -0.783 28.006 28.738 0.085 0.000 0.931 77 Q HN 0.561 nan 8.270 nan 0.000 0.452 78 T N 3.470 118.064 114.554 0.066 0.000 2.829 78 T HA 0.493 4.841 4.350 -0.003 0.000 0.280 78 T C -2.716 171.888 174.700 -0.160 0.000 0.999 78 T CA -1.633 60.448 62.100 -0.032 0.000 0.983 78 T CB 1.995 70.848 68.868 -0.024 0.000 0.968 78 T HN 0.005 nan 8.240 nan 0.000 0.446 79 P HA 0.248 nan 4.420 nan 0.000 0.271 79 P C -0.439 176.715 177.300 -0.244 0.000 1.220 79 P CA -0.284 62.472 63.100 -0.573 0.000 0.768 79 P CB 0.413 31.580 31.700 -0.889 0.000 0.848 80 N N 0.210 118.841 118.700 -0.115 0.000 3.344 80 N HA 0.131 4.869 4.740 -0.003 0.000 0.296 80 N C 0.394 175.916 175.510 0.021 0.000 1.571 80 N CA -0.717 52.315 53.050 -0.031 0.000 0.844 80 N CB 0.845 39.326 38.487 -0.010 0.000 1.718 80 N HN 0.221 nan 8.380 nan 0.000 0.589 81 E N 0.190 120.391 120.200 0.001 0.000 2.153 81 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 81 E C 0.809 177.369 176.600 -0.065 0.000 0.988 81 E CA 1.315 57.699 56.400 -0.027 0.000 0.811 81 E CB 0.014 29.686 29.700 -0.047 0.000 0.746 81 E HN 0.513 nan 8.360 nan 0.000 0.466 82 E N -0.637 119.547 120.200 -0.027 0.000 2.409 82 E HA -0.130 4.218 4.350 -0.003 0.000 0.198 82 E C 1.662 178.199 176.600 -0.106 0.000 1.024 82 E CA 0.452 56.834 56.400 -0.030 0.000 0.861 82 E CB 0.047 29.811 29.700 0.107 0.000 0.788 82 E HN 0.344 nan 8.360 nan 0.000 0.521 83 C N 0.650 119.927 119.300 -0.038 0.000 2.697 83 C HA 0.192 4.650 4.460 -0.003 0.000 0.267 83 C C 0.705 175.706 174.990 0.018 0.000 1.278 83 C CA -0.689 58.379 59.018 0.082 0.000 1.708 83 C CB -0.873 26.992 27.740 0.208 0.000 1.860 83 C HN 0.217 nan 8.230 nan 0.000 0.589 84 L N 0.878 121.950 121.223 -0.252 0.000 2.312 84 L HA 0.572 4.910 4.340 -0.003 0.000 0.281 84 L C -0.737 175.812 176.870 -0.535 0.000 1.070 84 L CA 0.157 54.769 54.840 -0.382 0.000 0.805 84 L CB 0.204 42.079 42.059 -0.306 0.000 1.174 84 L HN 0.093 nan 8.230 nan 0.000 0.434 85 F N 3.966 123.852 119.950 -0.107 0.000 2.588 85 F HA 0.535 5.059 4.527 -0.004 0.000 0.314 85 F C -0.607 175.215 175.800 0.036 0.000 1.069 85 F CA -0.759 57.252 58.000 0.018 0.000 0.931 85 F CB 1.618 40.678 39.000 0.100 0.000 1.260 85 F HN 0.100 nan 8.300 nan 0.000 0.465 86 L N 2.116 123.493 121.223 0.256 0.000 2.262 86 L HA 0.408 4.747 4.340 -0.003 0.000 0.288 86 L C -0.158 176.798 176.870 0.142 0.000 1.035 86 L CA -0.406 54.522 54.840 0.148 0.000 0.820 86 L CB 1.177 43.284 42.059 0.080 0.000 1.204 86 L HN 0.635 nan 8.230 nan 0.000 0.424 87 E N 4.366 124.619 120.200 0.089 0.000 2.283 87 E HA 0.318 4.667 4.350 -0.003 0.000 0.278 87 E C -0.753 175.813 176.600 -0.058 0.000 1.027 87 E CA -0.595 55.771 56.400 -0.057 0.000 0.843 87 E CB 1.193 30.899 29.700 0.010 0.000 1.062 87 E HN 0.393 nan 8.360 nan 0.000 0.401 88 R N 4.153 124.579 120.500 -0.123 0.000 2.574 88 R HA 0.260 4.598 4.340 -0.003 0.000 0.288 88 R C -1.415 174.860 176.300 -0.042 0.000 1.004 88 R CA -0.798 55.284 56.100 -0.029 0.000 0.895 88 R CB 1.343 31.673 30.300 0.051 0.000 1.191 88 R HN 0.481 nan 8.270 nan 0.000 0.444 89 L N 5.084 126.305 121.223 -0.004 0.000 2.259 89 L HA 0.330 4.668 4.340 -0.003 0.000 0.288 89 L C 0.066 176.944 176.870 0.014 0.000 1.051 89 L CA 0.109 54.955 54.840 0.010 0.000 0.824 89 L CB 0.907 42.980 42.059 0.024 0.000 1.206 89 L HN 0.633 nan 8.230 nan 0.000 0.429 90 E N 2.899 123.108 120.200 0.015 0.000 2.405 90 E HA -0.023 4.325 4.350 -0.003 0.000 0.253 90 E C 0.354 176.900 176.600 -0.090 0.000 1.257 90 E CA -0.227 56.174 56.400 0.002 0.000 0.960 90 E CB 0.931 30.632 29.700 0.002 0.000 1.077 90 E HN 0.536 nan 8.360 nan 0.000 0.512 91 E N 0.820 120.968 120.200 -0.086 0.000 2.077 91 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 91 E C 1.217 177.607 176.600 -0.350 0.000 0.989 91 E CA 1.547 57.837 56.400 -0.184 0.000 0.800 91 E CB -0.111 29.554 29.700 -0.057 0.000 0.746 91 E HN 0.434 nan 8.360 nan 0.000 0.452 92 N N -0.601 118.010 118.700 -0.148 0.000 2.521 92 N HA -0.096 4.642 4.740 -0.003 0.000 0.188 92 N C -0.547 174.975 175.510 0.021 0.000 1.146 92 N CA 0.985 54.018 53.050 -0.029 0.000 0.893 92 N CB -0.323 38.242 38.487 0.130 0.000 0.975 92 N HN 0.314 nan 8.380 nan 0.000 0.451 93 H N -3.906 115.183 119.070 0.031 0.000 2.999 93 H HA -0.168 4.386 4.556 -0.003 0.000 0.262 93 H C -0.958 174.274 175.328 -0.161 0.000 1.240 93 H CA 0.675 56.683 56.048 -0.065 0.000 1.115 93 H CB -2.340 27.353 29.762 -0.115 0.000 1.274 93 H HN 0.286 nan 8.280 nan 0.000 0.358 94 Y N 0.329 120.654 120.300 0.041 0.000 2.545 94 Y HA 0.412 4.960 4.550 -0.002 0.000 0.324 94 Y C 1.034 176.941 175.900 0.012 0.000 1.220 94 Y CA -0.685 57.434 58.100 0.032 0.000 1.290 94 Y CB 0.930 39.380 38.460 -0.016 0.000 1.355 94 Y HN 0.137 nan 8.280 nan 0.000 0.516 95 N N -0.642 118.186 118.700 0.214 0.000 2.370 95 N HA 0.519 5.257 4.740 -0.003 0.000 0.303 95 N C -1.243 174.281 175.510 0.024 0.000 1.103 95 N CA -0.713 52.364 53.050 0.045 0.000 0.848 95 N CB 1.653 40.130 38.487 -0.016 0.000 1.235 95 N HN 0.600 nan 8.380 nan 0.000 0.496 96 T N -1.295 113.185 114.554 -0.123 0.000 2.924 96 T HA 0.507 4.855 4.350 -0.003 0.000 0.291 96 T C -1.276 173.264 174.700 -0.266 0.000 1.045 96 T CA -0.598 61.487 62.100 -0.025 0.000 1.015 96 T CB 0.941 69.869 68.868 0.100 0.000 1.103 96 T HN 0.305 nan 8.240 nan 0.000 0.496 97 Y N 0.104 120.581 120.300 0.295 0.000 2.326 97 Y HA 0.522 5.070 4.550 -0.004 0.000 0.329 97 Y C 0.382 176.507 175.900 0.376 0.000 0.973 97 Y CA -0.844 57.395 58.100 0.233 0.000 1.162 97 Y CB 2.348 40.790 38.460 -0.029 0.000 1.147 97 Y HN 0.725 nan 8.280 nan 0.000 0.456 98 T N 1.903 116.716 114.554 0.433 0.000 2.824 98 T HA 0.197 4.545 4.350 -0.003 0.000 0.280 98 T C -0.039 174.857 174.700 0.327 0.000 0.995 98 T CA -0.775 61.487 62.100 0.269 0.000 1.009 98 T CB 1.281 70.168 68.868 0.033 0.000 0.955 98 T HN 0.587 nan 8.240 nan 0.000 0.452 99 S N 2.695 118.560 115.700 0.275 0.000 2.546 99 S HA 0.035 4.503 4.470 -0.003 0.000 0.290 99 S C 1.539 176.096 174.600 -0.071 0.000 1.262 99 S CA -0.259 57.965 58.200 0.041 0.000 1.083 99 S CB 0.197 63.522 63.200 0.207 0.000 0.859 99 S HN 0.745 nan 8.310 nan 0.000 0.495 100 K N 4.577 124.856 120.400 -0.202 0.000 2.002 100 K HA -0.136 4.182 4.320 -0.003 0.000 0.209 100 K C 2.037 178.521 176.600 -0.195 0.000 1.048 100 K CA 1.628 57.815 56.287 -0.168 0.000 0.930 100 K CB -0.326 32.061 32.500 -0.188 0.000 0.714 100 K HN 0.758 nan 8.250 nan 0.000 0.438 101 K N -0.313 119.930 120.400 -0.262 0.000 2.211 101 K HA -0.158 4.160 4.320 -0.003 0.000 0.204 101 K C 0.737 176.997 176.600 -0.567 0.000 1.047 101 K CA 1.383 57.431 56.287 -0.398 0.000 0.935 101 K CB 0.007 32.230 32.500 -0.460 0.000 0.728 101 K HN 0.339 nan 8.250 nan 0.000 0.452 102 H N -1.225 117.734 119.070 -0.184 0.000 2.475 102 H HA 0.250 4.805 4.556 -0.001 0.000 0.276 102 H C 0.936 176.071 175.328 -0.321 0.000 1.126 102 H CA 0.369 56.216 56.048 -0.334 0.000 1.023 102 H CB 0.934 30.425 29.762 -0.451 0.000 1.669 102 H HN 0.251 nan 8.280 nan 0.000 0.573 103 A N 0.856 123.584 122.820 -0.152 0.000 1.972 103 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 103 A C 2.073 179.571 177.584 -0.144 0.000 1.169 103 A CA 1.052 53.011 52.037 -0.129 0.000 0.635 103 A CB 0.035 18.973 19.000 -0.102 0.000 0.810 103 A HN 0.186 nan 8.150 nan 0.000 0.446 104 E N -0.132 119.971 120.200 -0.160 0.000 2.409 104 E HA -0.090 4.258 4.350 -0.003 0.000 0.198 104 E C 1.130 177.636 176.600 -0.157 0.000 1.024 104 E CA 0.827 57.145 56.400 -0.137 0.000 0.861 104 E CB -0.054 29.571 29.700 -0.126 0.000 0.788 104 E HN 0.636 nan 8.360 nan 0.000 0.521 105 K N 0.112 120.361 120.400 -0.251 0.000 2.374 105 K HA 0.097 4.415 4.320 -0.003 0.000 0.202 105 K C -0.098 176.439 176.600 -0.106 0.000 1.040 105 K CA -0.193 55.939 56.287 -0.259 0.000 1.085 105 K CB 0.580 32.708 32.500 -0.620 0.000 0.873 105 K HN -0.074 nan 8.250 nan 0.000 0.539 106 N N 0.840 119.468 118.700 -0.120 0.000 2.738 106 N HA -0.166 4.572 4.740 -0.003 0.000 0.249 106 N C -1.525 173.950 175.510 -0.059 0.000 1.047 106 N CA 0.787 53.752 53.050 -0.141 0.000 0.707 106 N CB -0.908 37.560 38.487 -0.030 0.000 0.937 106 N HN 0.216 nan 8.380 nan 0.000 0.545 107 W N 0.923 122.101 121.300 -0.203 0.000 2.358 107 W HA 0.428 5.088 4.660 0.001 0.000 0.307 107 W C 0.651 177.111 176.519 -0.098 0.000 1.203 107 W CA -0.415 56.876 57.345 -0.091 0.000 1.279 107 W CB -0.441 29.015 29.460 -0.006 0.000 1.264 107 W HN 0.007 nan 8.180 nan 0.000 0.474 108 F N 1.666 121.793 119.950 0.296 0.000 2.399 108 F HA 0.390 4.914 4.527 -0.005 0.000 0.328 108 F C 0.634 176.567 175.800 0.223 0.000 1.084 108 F CA -1.128 57.024 58.000 0.254 0.000 1.053 108 F CB 0.670 39.780 39.000 0.184 0.000 1.209 108 F HN -0.272 nan 8.300 nan 0.000 0.502 109 V N 1.851 122.040 119.914 0.458 0.000 2.585 109 V HA 0.537 4.655 4.120 -0.003 0.000 0.296 109 V C 0.457 176.777 176.094 0.376 0.000 1.035 109 V CA 0.229 62.703 62.300 0.291 0.000 1.084 109 V CB 0.292 32.153 31.823 0.062 0.000 0.953 109 V HN 0.913 nan 8.190 nan 0.000 0.483 110 G N 4.095 113.060 108.800 0.275 0.000 2.601 110 G HA2 0.617 4.575 3.960 -0.003 0.000 0.291 110 G HA3 0.617 4.575 3.960 -0.003 0.000 0.291 110 G C -1.828 173.130 174.900 0.097 0.000 1.456 110 G CA -0.813 44.410 45.100 0.205 0.000 0.804 110 G HN 0.569 nan 8.290 nan 0.000 0.499 111 L N 0.661 121.871 121.223 -0.022 0.000 2.365 111 L HA 0.509 4.847 4.340 -0.003 0.000 0.273 111 L C 0.299 177.084 176.870 -0.142 0.000 1.000 111 L CA -0.956 53.837 54.840 -0.079 0.000 0.819 111 L CB 2.382 44.390 42.059 -0.086 0.000 1.284 111 L HN 0.449 nan 8.230 nan 0.000 0.418 112 K N 1.383 121.699 120.400 -0.139 0.000 2.120 112 K HA 0.223 4.541 4.320 -0.003 0.000 0.245 112 K C 0.720 177.237 176.600 -0.139 0.000 1.024 112 K CA -0.561 55.649 56.287 -0.130 0.000 0.906 112 K CB 0.908 33.344 32.500 -0.107 0.000 1.051 112 K HN 0.416 nan 8.250 nan 0.000 0.491 113 K N 0.996 121.339 120.400 -0.094 0.000 2.152 113 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 113 K C 1.253 177.839 176.600 -0.022 0.000 1.048 113 K CA 1.769 58.027 56.287 -0.049 0.000 0.933 113 K CB -0.227 32.251 32.500 -0.037 0.000 0.721 113 K HN 0.546 nan 8.250 nan 0.000 0.447 114 N N -0.322 118.337 118.700 -0.069 0.000 2.398 114 N HA -0.006 4.732 4.740 -0.003 0.000 0.188 114 N C 0.960 176.362 175.510 -0.179 0.000 1.122 114 N CA 0.934 53.949 53.050 -0.060 0.000 0.866 114 N CB 0.586 39.048 38.487 -0.042 0.000 0.970 114 N HN 0.246 nan 8.380 nan 0.000 0.462 115 G N -1.500 107.049 108.800 -0.418 0.000 2.195 115 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 115 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 115 G C 0.206 174.910 174.900 -0.326 0.000 0.984 115 G CA 0.316 44.976 45.100 -0.732 0.000 0.633 115 G HN 0.475 nan 8.290 nan 0.000 0.525 116 S N -0.160 115.428 115.700 -0.187 0.000 2.634 116 S HA 0.485 4.953 4.470 -0.003 0.000 0.261 116 S C 1.230 175.776 174.600 -0.090 0.000 1.271 116 S CA 0.173 58.310 58.200 -0.105 0.000 0.985 116 S CB 0.753 63.909 63.200 -0.073 0.000 0.968 116 S HN 1.443 nan 8.310 nan 0.000 0.568 117 C N 1.464 120.734 119.300 -0.049 0.000 2.527 117 C HA 0.556 5.014 4.460 -0.003 0.000 0.396 117 C C 0.267 175.233 174.990 -0.041 0.000 1.289 117 C CA -1.211 57.790 59.018 -0.027 0.000 2.047 117 C CB -0.859 26.883 27.740 0.002 0.000 2.568 117 C HN 0.725 nan 8.230 nan 0.000 0.573 118 K N 2.268 122.645 120.400 -0.038 0.000 2.258 118 K HA 0.266 4.584 4.320 -0.003 0.000 0.264 118 K C 0.355 176.910 176.600 -0.074 0.000 1.007 118 K CA 0.079 56.329 56.287 -0.062 0.000 0.941 118 K CB 0.557 33.019 32.500 -0.065 0.000 0.966 118 K HN 0.742 nan 8.250 nan 0.000 0.480 119 R N 0.564 120.990 120.500 -0.123 0.000 2.349 119 R HA 0.078 4.416 4.340 -0.003 0.000 0.299 119 R C 1.446 177.558 176.300 -0.314 0.000 1.027 119 R CA -0.192 55.787 56.100 -0.202 0.000 0.958 119 R CB 1.021 31.189 30.300 -0.220 0.000 1.047 119 R HN 0.912 nan 8.270 nan 0.000 0.468 120 G N 3.787 112.297 108.800 -0.483 0.000 2.574 120 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.220 120 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.220 120 G C -0.994 173.365 174.900 -0.902 0.000 1.173 120 G CA 0.736 45.399 45.100 -0.729 0.000 0.772 120 G HN 0.492 nan 8.290 nan 0.000 0.585 121 P HA -0.003 nan 4.420 nan 0.000 0.225 121 P C 1.590 178.795 177.300 -0.159 0.000 1.148 121 P CA 0.702 63.555 63.100 -0.411 0.000 0.779 121 P CB 0.205 31.726 31.700 -0.298 0.000 0.780 122 R N -0.730 119.645 120.500 -0.209 0.000 2.393 122 R HA 0.163 4.501 4.340 -0.003 0.000 0.244 122 R C 0.563 176.679 176.300 -0.306 0.000 0.920 122 R CA 0.364 56.359 56.100 -0.175 0.000 1.076 122 R CB -0.572 29.641 30.300 -0.145 0.000 1.119 122 R HN 0.256 nan 8.270 nan 0.000 0.524 123 T N -0.611 113.806 114.554 -0.228 0.000 2.867 123 T HA 0.469 4.817 4.350 -0.003 0.000 0.282 123 T C -0.063 174.540 174.700 -0.161 0.000 1.000 123 T CA -0.565 61.424 62.100 -0.186 0.000 1.042 123 T CB 1.763 70.718 68.868 0.145 0.000 0.973 123 T HN 0.163 nan 8.240 nan 0.000 0.465 124 H N 0.755 119.931 119.070 0.176 0.000 2.928 124 H HA 0.271 4.825 4.556 -0.004 0.000 0.371 124 H C -1.119 174.272 175.328 0.106 0.000 1.186 124 H CA -0.847 55.338 56.048 0.229 0.000 1.134 124 H CB 0.937 30.793 29.762 0.156 0.000 1.824 124 H HN 0.745 nan 8.280 nan 0.000 0.554 125 Y N 0.874 121.314 120.300 0.234 0.000 2.810 125 Y HA 0.164 4.712 4.550 -0.004 0.000 0.332 125 Y C 1.441 177.346 175.900 0.008 0.000 1.243 125 Y CA 2.585 60.709 58.100 0.040 0.000 1.537 125 Y CB -0.000 38.544 38.460 0.140 0.000 1.265 125 Y HN 1.061 nan 8.280 nan 0.000 0.572 126 G N 3.316 111.890 108.800 -0.377 0.000 2.254 126 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.225 126 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.225 126 G C 0.109 174.894 174.900 -0.192 0.000 1.003 126 G CA 0.014 44.988 45.100 -0.210 0.000 0.622 126 G HN 0.616 nan 8.290 nan 0.000 0.507 127 Q N 0.438 120.122 119.800 -0.193 0.000 2.373 127 Q HA 0.473 4.811 4.340 -0.003 0.000 0.255 127 Q C 1.260 177.095 176.000 -0.275 0.000 0.980 127 Q CA 0.005 55.699 55.803 -0.182 0.000 0.882 127 Q CB 0.869 29.509 28.738 -0.163 0.000 1.249 127 Q HN 0.361 nan 8.270 nan 0.000 0.438 128 K N 1.134 121.385 120.400 -0.248 0.000 2.209 128 K HA -0.167 4.151 4.320 -0.003 0.000 0.204 128 K C 1.738 178.119 176.600 -0.364 0.000 1.048 128 K CA 1.156 57.256 56.287 -0.311 0.000 0.940 128 K CB -0.031 32.321 32.500 -0.247 0.000 0.729 128 K HN 0.661 nan 8.250 nan 0.000 0.451 129 A N 1.566 124.205 122.820 -0.303 0.000 2.019 129 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 129 A C 1.989 179.345 177.584 -0.380 0.000 1.164 129 A CA 1.182 53.034 52.037 -0.308 0.000 0.644 129 A CB -0.644 18.231 19.000 -0.209 0.000 0.805 129 A HN 0.494 nan 8.150 nan 0.000 0.449 130 I N -3.653 116.689 120.570 -0.379 0.000 3.883 130 I HA 0.281 4.449 4.170 -0.003 0.000 0.326 130 I C -0.552 175.355 176.117 -0.349 0.000 1.283 130 I CA -0.352 60.754 61.300 -0.323 0.000 1.161 130 I CB 0.133 37.842 38.000 -0.485 0.000 1.012 130 I HN -0.087 nan 8.210 nan 0.000 0.421 131 L N 2.030 122.933 121.223 -0.532 0.000 2.264 131 L HA 0.508 4.846 4.340 -0.003 0.000 0.289 131 L C -0.714 175.863 176.870 -0.488 0.000 1.044 131 L CA -0.147 54.419 54.840 -0.458 0.000 0.807 131 L CB 0.545 42.178 42.059 -0.710 0.000 1.192 131 L HN 0.038 nan 8.230 nan 0.000 0.425 132 F N 4.154 124.149 119.950 0.075 0.000 2.561 132 F HA 0.684 5.208 4.527 -0.004 0.000 0.321 132 F C -0.257 175.720 175.800 0.295 0.000 1.065 132 F CA -0.972 57.129 58.000 0.169 0.000 0.934 132 F CB 2.060 41.190 39.000 0.216 0.000 1.215 132 F HN 0.219 nan 8.300 nan 0.000 0.471 133 L N 4.142 125.651 121.223 0.477 0.000 2.441 133 L HA 0.681 5.019 4.340 -0.003 0.000 0.270 133 L C -3.009 174.050 176.870 0.315 0.000 0.973 133 L CA -2.000 53.050 54.840 0.350 0.000 0.842 133 L CB 1.785 44.026 42.059 0.303 0.000 1.239 133 L HN 0.157 nan 8.230 nan 0.000 0.406 134 P HA 0.341 nan 4.420 nan 0.000 0.271 134 P C -1.122 176.268 177.300 0.151 0.000 1.233 134 P CA 0.278 63.492 63.100 0.191 0.000 0.764 134 P CB 0.630 32.417 31.700 0.145 0.000 0.825 135 L N 5.775 127.097 121.223 0.164 0.000 2.323 135 L HA 0.610 4.948 4.340 -0.003 0.000 0.265 135 L C -2.373 174.546 176.870 0.081 0.000 1.012 135 L CA -2.881 52.028 54.840 0.115 0.000 0.820 135 L CB 2.051 44.195 42.059 0.141 0.000 1.334 135 L HN 0.111 nan 8.230 nan 0.000 0.427 136 P HA 0.095 nan 4.420 nan 0.000 0.275 136 P C -0.705 176.600 177.300 0.008 0.000 1.227 136 P CA -0.399 62.723 63.100 0.037 0.000 0.781 136 P CB 0.923 32.641 31.700 0.029 0.000 0.906 137 V N -0.707 119.205 119.914 -0.003 0.000 2.715 137 V HA 0.748 4.866 4.120 -0.003 0.000 0.299 137 V C 0.009 176.080 176.094 -0.038 0.000 1.054 137 V CA 0.584 62.861 62.300 -0.039 0.000 1.077 137 V CB -0.342 31.454 31.823 -0.044 0.000 0.972 137 V HN 0.886 nan 8.190 nan 0.000 0.484 138 S N 0.000 115.667 115.700 -0.055 0.000 2.498 138 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 138 S CA 0.000 nan 58.200 nan 0.000 1.107 138 S CB 0.000 nan 63.200 nan 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517