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 1u7k_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLRXGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTQR GRNHLVLYRQ LLLAGXQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.717 177.300 -0.971 0.000 1.155 1 P CA 0.000 62.323 63.100 -1.295 0.000 0.800 1 P CB 0.000 30.421 31.700 -2.132 0.000 0.726 2 L N 1.201 122.137 121.223 -0.478 0.000 2.362 2 L HA 0.821 5.161 4.340 -0.000 0.000 0.271 2 L C 0.443 177.352 176.870 0.065 0.000 1.002 2 L CA -0.680 54.060 54.840 -0.167 0.000 0.818 2 L CB 2.285 44.215 42.059 -0.214 0.000 1.298 2 L HN 0.514 nan 8.230 nan 0.000 0.420 6 G N 0.338 109.141 108.800 0.005 0.000 2.450 6 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 6 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 6 G C 1.313 176.219 174.900 0.011 0.000 1.130 6 G CA 1.578 46.681 45.100 0.005 0.000 0.760 6 G HN 1.027 nan 8.290 nan 0.000 0.557 7 N N 0.280 118.990 118.700 0.016 0.000 2.434 7 N HA 0.216 4.956 4.740 -0.000 0.000 0.196 7 N C 1.451 176.977 175.510 0.026 0.000 1.183 7 N CA 0.717 53.778 53.050 0.019 0.000 0.849 7 N CB -0.237 38.262 38.487 0.020 0.000 0.992 7 N HN 0.516 nan 8.380 nan 0.000 0.460 8 G N -0.500 108.317 108.800 0.029 0.000 2.179 8 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 8 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 8 G C -0.245 174.687 174.900 0.053 0.000 0.977 8 G CA 0.377 45.499 45.100 0.036 0.000 0.641 8 G HN 0.703 nan 8.290 nan 0.000 0.533 9 Q N 0.251 120.087 119.800 0.060 0.000 2.256 9 Q HA 0.668 5.008 4.340 -0.000 0.000 0.254 9 Q C 0.681 176.744 176.000 0.104 0.000 0.916 9 Q CA -0.787 55.069 55.803 0.088 0.000 0.932 9 Q CB 0.523 29.311 28.738 0.083 0.000 1.207 9 Q HN 0.383 nan 8.270 nan 0.000 0.426 10 L N 3.309 124.620 121.223 0.146 0.000 2.439 10 L HA 0.155 4.495 4.340 -0.000 0.000 0.269 10 L C 0.046 177.010 176.870 0.156 0.000 1.179 10 L CA 0.216 55.130 54.840 0.123 0.000 0.828 10 L CB 0.804 42.922 42.059 0.097 0.000 1.106 10 L HN 0.693 nan 8.230 nan 0.000 0.467 11 Q N 2.800 122.671 119.800 0.118 0.000 2.321 11 Q HA 0.268 4.608 4.340 -0.000 0.000 0.270 11 Q C -1.757 174.373 176.000 0.216 0.000 1.032 11 Q CA -0.720 55.183 55.803 0.167 0.000 0.784 11 Q CB 1.934 30.739 28.738 0.112 0.000 1.264 11 Q HN 0.526 nan 8.270 nan 0.000 0.448 12 Y N 4.605 124.984 120.300 0.131 0.000 2.361 12 Y HA 0.600 5.150 4.550 0.000 0.000 0.332 12 Y C -1.546 174.524 175.900 0.283 0.000 1.101 12 Y CA -0.479 57.679 58.100 0.096 0.000 1.137 12 Y CB 0.886 39.367 38.460 0.034 0.000 1.207 12 Y HN 0.729 nan 8.280 nan 0.000 0.463 13 W N 7.038 127.686 121.300 -1.088 0.000 3.217 13 W HA 0.745 5.405 4.660 0.001 0.000 0.323 13 W C -3.366 172.532 176.519 -1.036 0.000 1.216 13 W CA -2.603 54.274 57.345 -0.780 0.000 1.194 13 W CB 0.808 30.067 29.460 -0.335 0.000 1.397 13 W HN 0.399 nan 8.180 nan 0.000 0.537 14 P HA 0.223 nan 4.420 nan 0.000 0.277 14 P C -0.630 176.477 177.300 -0.321 0.000 1.240 14 P CA -0.032 62.842 63.100 -0.375 0.000 0.798 14 P CB 0.664 32.375 31.700 0.019 0.000 0.979 15 F N 0.168 119.974 119.950 -0.239 0.000 2.602 15 F HA -0.002 4.524 4.527 -0.000 0.000 0.367 15 F C 1.764 177.516 175.800 -0.079 0.000 1.126 15 F CA 0.266 58.169 58.000 -0.161 0.000 1.321 15 F CB 0.321 39.239 39.000 -0.138 0.000 1.094 15 F HN 0.216 nan 8.300 nan 0.000 0.594 16 S N 1.980 117.794 115.700 0.190 0.000 2.549 16 S HA 0.022 4.492 4.470 -0.000 0.000 0.283 16 S C 1.254 175.815 174.600 -0.064 0.000 1.320 16 S CA -0.314 57.928 58.200 0.071 0.000 1.058 16 S CB 0.899 64.139 63.200 0.066 0.000 0.882 16 S HN 0.775 nan 8.310 nan 0.000 0.498 17 S N 4.108 119.777 115.700 -0.052 0.000 2.399 17 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 17 S C 1.922 176.432 174.600 -0.151 0.000 1.022 17 S CA 1.387 59.502 58.200 -0.143 0.000 0.983 17 S CB -0.816 62.416 63.200 0.054 0.000 0.803 17 S HN 0.679 nan 8.310 nan 0.000 0.480 18 S N 2.087 117.742 115.700 -0.075 0.000 2.383 18 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 18 S C 1.587 176.015 174.600 -0.285 0.000 1.030 18 S CA 1.464 59.611 58.200 -0.087 0.000 1.002 18 S CB -0.588 62.579 63.200 -0.054 0.000 0.829 18 S HN 0.584 nan 8.310 nan 0.000 0.467 19 D N 1.336 121.456 120.400 -0.466 0.000 2.097 19 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 19 D C 1.985 177.427 176.300 -1.430 0.000 0.984 19 D CA 0.774 54.157 54.000 -1.028 0.000 0.826 19 D CB -0.384 39.766 40.800 -1.084 0.000 0.973 19 D HN 0.296 nan 8.370 nan 0.000 0.460 20 L N -0.258 120.360 121.223 -1.007 0.000 2.012 20 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 20 L C 2.511 179.092 176.870 -0.482 0.000 1.073 20 L CA 1.231 55.626 54.840 -0.742 0.000 0.748 20 L CB -0.549 41.078 42.059 -0.721 0.000 0.891 20 L HN 0.128 nan 8.230 nan 0.000 0.431 21 Y N -0.533 119.616 120.300 -0.251 0.000 2.314 21 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 21 Y C 2.538 178.362 175.900 -0.126 0.000 1.129 21 Y CA 0.490 58.507 58.100 -0.139 0.000 1.201 21 Y CB -0.226 38.172 38.460 -0.104 0.000 0.999 21 Y HN 0.241 nan 8.280 nan 0.000 0.541 22 N N -0.540 118.102 118.700 -0.096 0.000 2.120 22 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 22 N C 1.434 176.960 175.510 0.026 0.000 1.024 22 N CA 1.306 54.309 53.050 -0.079 0.000 0.852 22 N CB -0.602 37.783 38.487 -0.170 0.000 1.003 22 N HN 0.375 nan 8.380 nan 0.000 0.424 23 W N 1.930 123.203 121.300 -0.046 0.000 2.338 23 W HA -0.029 4.631 4.660 0.000 0.000 0.304 23 W C 2.283 178.780 176.519 -0.036 0.000 1.212 23 W CA 0.553 57.859 57.345 -0.065 0.000 1.264 23 W CB -0.985 28.390 29.460 -0.141 0.000 1.142 23 W HN 0.195 nan 8.180 nan 0.000 0.512 24 K N 0.280 120.791 120.400 0.184 0.000 2.025 24 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 24 K C 1.527 178.194 176.600 0.112 0.000 1.049 24 K CA 1.558 57.925 56.287 0.134 0.000 0.933 24 K CB -0.280 32.303 32.500 0.139 0.000 0.714 24 K HN -0.052 nan 8.250 nan 0.000 0.438 25 N N 1.007 119.770 118.700 0.104 0.000 2.457 25 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 25 N C 0.548 176.098 175.510 0.066 0.000 1.050 25 N CA 0.623 53.717 53.050 0.073 0.000 0.906 25 N CB 0.018 38.538 38.487 0.055 0.000 0.968 25 N HN 0.280 nan 8.380 nan 0.000 0.445 26 N N 0.642 119.395 118.700 0.087 0.000 2.235 26 N HA 0.094 4.834 4.740 -0.000 0.000 0.209 26 N C -0.605 174.948 175.510 0.072 0.000 1.122 26 N CA 0.120 53.217 53.050 0.079 0.000 0.845 26 N CB 0.534 39.080 38.487 0.097 0.000 1.004 26 N HN 0.193 nan 8.380 nan 0.000 0.499 27 N N 0.889 119.632 118.700 0.072 0.000 2.284 27 N HA 0.390 5.130 4.740 -0.000 0.000 0.289 27 N C -2.727 172.814 175.510 0.051 0.000 1.179 27 N CA -0.937 52.148 53.050 0.058 0.000 0.774 27 N CB 2.545 41.070 38.487 0.064 0.000 1.548 27 N HN -0.112 nan 8.380 nan 0.000 0.473 28 P HA 0.070 nan 4.420 nan 0.000 0.273 28 P C 0.062 177.392 177.300 0.050 0.000 1.250 28 P CA -0.253 62.867 63.100 0.032 0.000 0.793 28 P CB 0.294 32.001 31.700 0.012 0.000 1.011 29 S N 0.127 115.858 115.700 0.051 0.000 2.589 29 S HA 0.042 4.512 4.470 -0.000 0.000 0.265 29 S C 0.993 175.656 174.600 0.104 0.000 1.342 29 S CA -0.367 57.883 58.200 0.084 0.000 1.005 29 S CB -0.202 63.041 63.200 0.072 0.000 0.909 29 S HN 0.389 nan 8.310 nan 0.000 0.555 30 F N 2.061 122.009 119.950 -0.004 0.000 2.134 30 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 30 F C 2.487 178.282 175.800 -0.010 0.000 1.097 30 F CA 2.055 60.049 58.000 -0.010 0.000 1.264 30 F CB -0.877 38.115 39.000 -0.013 0.000 1.001 30 F HN 0.631 nan 8.300 nan 0.000 0.479 31 S N -0.131 115.578 115.700 0.015 0.000 2.402 31 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 31 S C 1.880 176.409 174.600 -0.118 0.000 1.021 31 S CA 1.220 59.370 58.200 -0.085 0.000 0.974 31 S CB -0.338 62.876 63.200 0.023 0.000 0.800 31 S HN 0.499 nan 8.310 nan 0.000 0.484 32 E N 0.370 120.529 120.200 -0.068 0.000 2.017 32 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 32 E C 0.175 176.717 176.600 -0.097 0.000 0.997 32 E CA 0.986 57.350 56.400 -0.061 0.000 0.804 32 E CB 0.154 29.839 29.700 -0.025 0.000 0.757 32 E HN 0.162 nan 8.360 nan 0.000 0.448 33 D N -1.592 118.738 120.400 -0.116 0.000 2.381 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 33 D C -2.255 173.943 176.300 -0.171 0.000 1.297 33 D CA -1.786 52.141 54.000 -0.122 0.000 0.931 33 D CB 1.145 41.909 40.800 -0.060 0.000 1.334 33 D HN -0.205 nan 8.370 nan 0.000 0.535 34 P HA -0.029 nan 4.420 nan 0.000 0.216 34 P C 1.497 178.729 177.300 -0.113 0.000 1.150 34 P CA 0.982 63.775 63.100 -0.512 0.000 0.837 34 P CB 0.295 31.548 31.700 -0.745 0.000 0.786 35 G N 0.363 109.110 108.800 -0.089 0.000 2.442 35 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 35 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 35 G C 1.558 176.457 174.900 -0.001 0.000 1.141 35 G CA 0.808 45.891 45.100 -0.028 0.000 0.763 35 G HN 0.202 nan 8.290 nan 0.000 0.554 36 K N 0.291 120.690 120.400 -0.002 0.000 1.973 36 K HA 0.105 4.425 4.320 -0.000 0.000 0.210 36 K C 2.541 179.153 176.600 0.019 0.000 1.045 36 K CA 0.589 56.880 56.287 0.007 0.000 0.937 36 K CB -0.981 31.524 32.500 0.009 0.000 0.721 36 K HN 0.323 nan 8.250 nan 0.000 0.438 37 L N 1.202 122.465 121.223 0.066 0.000 2.141 37 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 37 L C 2.408 179.302 176.870 0.040 0.000 1.094 37 L CA 1.131 56.008 54.840 0.062 0.000 0.763 37 L CB -0.630 41.512 42.059 0.139 0.000 0.908 37 L HN 0.246 nan 8.230 nan 0.000 0.437 38 T N -0.095 114.524 114.554 0.109 0.000 2.684 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 38 T C 1.976 176.674 174.700 -0.003 0.000 1.036 38 T CA 1.457 63.602 62.100 0.075 0.000 1.148 38 T CB -0.201 68.743 68.868 0.128 0.000 0.863 38 T HN 0.467 nan 8.240 nan 0.000 0.436 39 A N 0.960 123.773 122.820 -0.012 0.000 1.933 39 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 39 A C 2.291 179.824 177.584 -0.085 0.000 1.175 39 A CA 1.284 53.298 52.037 -0.038 0.000 0.628 39 A CB -0.833 18.150 19.000 -0.029 0.000 0.814 39 A HN 0.500 nan 8.150 nan 0.000 0.444 40 L N -0.444 120.711 121.223 -0.114 0.000 2.017 40 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 40 L C 2.364 179.052 176.870 -0.303 0.000 1.073 40 L CA 1.738 56.442 54.840 -0.226 0.000 0.745 40 L CB -0.240 41.671 42.059 -0.246 0.000 0.894 40 L HN 0.423 nan 8.230 nan 0.000 0.432 41 I N -0.198 120.234 120.570 -0.231 0.000 2.226 41 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 41 I C 2.522 178.548 176.117 -0.152 0.000 1.100 41 I CA 1.545 62.710 61.300 -0.225 0.000 1.374 41 I CB -0.390 37.517 38.000 -0.155 0.000 1.057 41 I HN 0.438 nan 8.210 nan 0.000 0.413 42 E N 0.587 120.727 120.200 -0.101 0.000 2.097 42 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 42 E C 2.270 178.833 176.600 -0.062 0.000 1.000 42 E CA 1.856 58.219 56.400 -0.061 0.000 0.804 42 E CB -0.028 29.648 29.700 -0.040 0.000 0.740 42 E HN 0.329 nan 8.360 nan 0.000 0.454 43 S N -0.732 114.912 115.700 -0.094 0.000 2.355 43 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 43 S C 2.014 176.576 174.600 -0.064 0.000 1.031 43 S CA 1.194 59.350 58.200 -0.074 0.000 0.993 43 S CB -0.192 62.951 63.200 -0.096 0.000 0.859 43 S HN 0.250 nan 8.310 nan 0.000 0.453 44 V N 2.475 122.277 119.914 -0.186 0.000 2.407 44 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 44 V C 2.349 178.460 176.094 0.027 0.000 1.055 44 V CA 1.713 63.913 62.300 -0.168 0.000 1.049 44 V CB -0.778 30.680 31.823 -0.610 0.000 0.662 44 V HN 0.484 nan 8.190 nan 0.000 0.455 45 L N -0.392 120.827 121.223 -0.006 0.000 2.127 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 45 L C 2.488 179.398 176.870 0.067 0.000 1.089 45 L CA 1.899 56.768 54.840 0.049 0.000 0.757 45 L CB -0.868 41.211 42.059 0.032 0.000 0.899 45 L HN 0.367 nan 8.230 nan 0.000 0.434 46 T N -1.656 112.931 114.554 0.056 0.000 2.901 46 T HA -0.098 4.252 4.350 -0.000 0.000 0.252 46 T C 1.957 176.705 174.700 0.080 0.000 1.035 46 T CA 1.589 63.724 62.100 0.057 0.000 1.142 46 T CB -0.130 68.760 68.868 0.037 0.000 0.869 46 T HN 0.514 nan 8.240 nan 0.000 0.442 47 T N -0.037 114.591 114.554 0.123 0.000 2.857 47 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 47 T C 1.521 176.259 174.700 0.063 0.000 1.048 47 T CA 1.212 63.380 62.100 0.114 0.000 1.139 47 T CB -0.438 68.523 68.868 0.155 0.000 0.874 47 T HN 0.415 nan 8.240 nan 0.000 0.455 48 H N 1.237 120.344 119.070 0.061 0.000 2.551 48 H HA 0.374 4.930 4.556 -0.000 0.000 0.271 48 H C 0.429 175.684 175.328 -0.122 0.000 0.984 48 H CA -0.282 55.764 56.048 -0.004 0.000 1.164 48 H CB -0.189 29.625 29.762 0.087 0.000 1.437 48 H HN 0.432 nan 8.280 nan 0.000 0.550 49 Q N 0.830 120.663 119.800 0.055 0.000 2.426 49 Q HA -0.144 4.196 4.340 -0.000 0.000 0.359 49 Q C -2.352 173.627 176.000 -0.036 0.000 1.381 49 Q CA -0.091 55.718 55.803 0.011 0.000 1.060 49 Q CB -1.131 27.599 28.738 -0.013 0.000 1.253 49 Q HN 0.434 nan 8.270 nan 0.000 0.363 50 P HA -0.012 nan 4.420 nan 0.000 0.271 50 P C 0.418 177.753 177.300 0.059 0.000 1.218 50 P CA 0.167 63.244 63.100 -0.037 0.000 0.780 50 P CB 0.870 32.616 31.700 0.077 0.000 0.901 51 T N -1.225 113.371 114.554 0.070 0.000 2.732 51 T HA 0.045 4.395 4.350 -0.000 0.000 0.287 51 T C 0.962 175.765 174.700 0.171 0.000 0.993 51 T CA -0.454 61.738 62.100 0.154 0.000 0.966 51 T CB 0.082 69.028 68.868 0.131 0.000 1.047 51 T HN 0.516 nan 8.240 nan 0.000 0.527 52 W N 0.635 121.909 121.300 -0.044 0.000 2.335 52 W HA -0.127 4.533 4.660 -0.000 0.000 0.311 52 W C 1.977 178.402 176.519 -0.156 0.000 1.213 52 W CA 1.860 59.047 57.345 -0.263 0.000 1.274 52 W CB -0.407 28.716 29.460 -0.562 0.000 1.148 52 W HN 0.776 nan 8.180 nan 0.000 0.498 53 D N 0.115 120.647 120.400 0.219 0.000 2.117 53 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 53 D C 1.540 177.837 176.300 -0.005 0.000 0.987 53 D CA 1.881 55.929 54.000 0.081 0.000 0.829 53 D CB -0.367 40.523 40.800 0.149 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.460 54 D N 0.315 120.751 120.400 0.059 0.000 2.117 54 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 54 D C 2.258 178.665 176.300 0.178 0.000 0.987 54 D CA 0.538 54.612 54.000 0.125 0.000 0.829 54 D CB -0.574 40.204 40.800 -0.037 0.000 0.961 54 D HN 0.229 nan 8.370 nan 0.000 0.460 55 C N 1.123 120.455 119.300 0.053 0.000 2.422 55 C HA -0.099 4.361 4.460 -0.000 0.000 0.279 55 C C 2.554 177.479 174.990 -0.109 0.000 1.305 55 C CA 0.405 59.438 59.018 0.025 0.000 1.757 55 C CB -0.625 27.174 27.740 0.098 0.000 1.962 55 C HN 0.355 nan 8.230 nan 0.000 0.499 56 Q N 0.480 120.111 119.800 -0.282 0.000 2.167 56 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 56 Q C 2.041 177.961 176.000 -0.132 0.000 0.970 56 Q CA 1.316 56.938 55.803 -0.301 0.000 0.855 56 Q CB -0.562 27.900 28.738 -0.460 0.000 0.911 56 Q HN 0.738 nan 8.270 nan 0.000 0.438 57 Q N 0.056 119.827 119.800 -0.050 0.000 2.119 57 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 57 Q C 2.258 178.214 176.000 -0.074 0.000 0.972 57 Q CA 0.577 56.367 55.803 -0.021 0.000 0.847 57 Q CB 0.021 28.807 28.738 0.081 0.000 0.903 57 Q HN 0.305 nan 8.270 nan 0.000 0.433 58 L N 0.271 121.461 121.223 -0.054 0.000 1.994 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 58 L C 2.261 179.067 176.870 -0.106 0.000 1.071 58 L CA 1.104 55.870 54.840 -0.122 0.000 0.745 58 L CB -0.268 41.745 42.059 -0.077 0.000 0.892 58 L HN 0.274 nan 8.230 nan 0.000 0.431 59 L N -0.936 120.230 121.223 -0.094 0.000 2.027 59 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 59 L C 2.578 179.396 176.870 -0.088 0.000 1.074 59 L CA 1.390 56.167 54.840 -0.104 0.000 0.745 59 L CB -1.048 40.951 42.059 -0.100 0.000 0.898 59 L HN 0.315 nan 8.230 nan 0.000 0.433 60 G N -1.246 107.507 108.800 -0.078 0.000 2.443 60 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 60 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 60 G C 1.538 176.417 174.900 -0.036 0.000 1.131 60 G CA 1.220 46.288 45.100 -0.052 0.000 0.775 60 G HN 0.307 nan 8.290 nan 0.000 0.547 61 T N 0.619 115.136 114.554 -0.061 0.000 2.976 61 T HA 0.166 4.516 4.350 -0.000 0.000 0.257 61 T C 2.236 176.925 174.700 -0.017 0.000 1.051 61 T CA 0.239 62.307 62.100 -0.053 0.000 1.141 61 T CB 0.028 68.788 68.868 -0.180 0.000 0.881 61 T HN 0.137 nan 8.240 nan 0.000 0.461 62 L N 0.092 121.293 121.223 -0.038 0.000 2.416 62 L HA 0.360 4.700 4.340 -0.000 0.000 0.216 62 L C 0.339 177.207 176.870 -0.003 0.000 1.098 62 L CA 0.396 55.231 54.840 -0.008 0.000 0.840 62 L CB 0.026 42.069 42.059 -0.027 0.000 0.981 62 L HN 0.136 nan 8.230 nan 0.000 0.462 63 L N -0.754 120.449 121.223 -0.034 0.000 2.319 63 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 63 L C 0.446 177.313 176.870 -0.005 0.000 1.011 63 L CA -0.704 54.114 54.840 -0.036 0.000 0.818 63 L CB 1.934 43.914 42.059 -0.131 0.000 1.316 63 L HN 0.017 nan 8.230 nan 0.000 0.432 64 T N -2.106 112.459 114.554 0.019 0.000 2.788 64 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 64 T C 1.314 176.019 174.700 0.008 0.000 1.007 64 T CA -0.033 62.081 62.100 0.023 0.000 1.005 64 T CB 1.292 70.183 68.868 0.038 0.000 1.012 64 T HN 0.726 nan 8.240 nan 0.000 0.530 65 G N 0.416 109.224 108.800 0.012 0.000 2.469 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 65 G C 1.226 176.133 174.900 0.012 0.000 1.150 65 G CA 0.980 46.085 45.100 0.009 0.000 0.763 65 G HN 0.835 nan 8.290 nan 0.000 0.561 66 E N 0.662 120.874 120.200 0.021 0.000 2.072 66 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 66 E C 2.375 178.993 176.600 0.031 0.000 0.985 66 E CA 1.235 57.651 56.400 0.028 0.000 0.801 66 E CB -0.206 29.515 29.700 0.035 0.000 0.750 66 E HN 0.591 nan 8.360 nan 0.000 0.452 67 E N 0.793 121.015 120.200 0.036 0.000 2.051 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 67 E C 2.022 178.582 176.600 -0.066 0.000 0.991 67 E CA 1.162 57.582 56.400 0.033 0.000 0.799 67 E CB -0.072 29.665 29.700 0.061 0.000 0.748 67 E HN 0.120 nan 8.360 nan 0.000 0.449 68 K N 0.660 121.018 120.400 -0.070 0.000 2.009 68 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 68 K C 2.245 178.822 176.600 -0.039 0.000 1.049 68 K CA 1.449 57.688 56.287 -0.081 0.000 0.929 68 K CB 0.094 32.562 32.500 -0.054 0.000 0.714 68 K HN -0.061 nan 8.250 nan 0.000 0.440 69 Q N 0.557 120.352 119.800 -0.008 0.000 2.112 69 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 69 Q C 2.141 178.144 176.000 0.005 0.000 0.987 69 Q CA 1.719 57.529 55.803 0.012 0.000 0.858 69 Q CB -0.388 28.363 28.738 0.020 0.000 0.905 69 Q HN 0.395 nan 8.270 nan 0.000 0.420 70 R N -0.017 120.484 120.500 0.001 0.000 2.081 70 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 70 R C 2.172 178.457 176.300 -0.024 0.000 1.131 70 R CA 1.068 57.173 56.100 0.007 0.000 0.960 70 R CB -0.023 30.305 30.300 0.047 0.000 0.856 70 R HN 0.092 nan 8.270 nan 0.000 0.436 71 V N 1.225 121.097 119.914 -0.070 0.000 2.307 71 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 71 V C 2.291 178.313 176.094 -0.120 0.000 1.045 71 V CA 1.711 63.937 62.300 -0.123 0.000 1.024 71 V CB -0.362 31.330 31.823 -0.219 0.000 0.651 71 V HN 0.339 nan 8.190 nan 0.000 0.449 72 L N -0.855 120.340 121.223 -0.046 0.000 2.083 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 72 L C 2.419 179.243 176.870 -0.076 0.000 1.083 72 L CA 1.332 56.178 54.840 0.011 0.000 0.752 72 L CB -0.586 41.571 42.059 0.164 0.000 0.899 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 L N -0.513 120.686 121.223 -0.040 0.000 2.017 73 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 73 L C 2.809 179.624 176.870 -0.093 0.000 1.073 73 L CA 1.185 56.002 54.840 -0.039 0.000 0.745 73 L CB -0.527 41.525 42.059 -0.011 0.000 0.894 73 L HN 0.312 nan 8.230 nan 0.000 0.432 74 E N 0.146 120.280 120.200 -0.110 0.000 2.106 74 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 74 E C 2.263 178.730 176.600 -0.220 0.000 0.984 74 E CA 1.277 57.604 56.400 -0.122 0.000 0.806 74 E CB -0.197 29.455 29.700 -0.081 0.000 0.750 74 E HN 0.443 nan 8.360 nan 0.000 0.458 75 A N 1.559 124.145 122.820 -0.389 0.000 1.908 75 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 75 A C 2.199 179.432 177.584 -0.584 0.000 1.181 75 A CA 1.628 53.252 52.037 -0.689 0.000 0.627 75 A CB -0.468 17.611 19.000 -1.534 0.000 0.818 75 A HN 0.120 nan 8.150 nan 0.000 0.445 76 R N -0.503 119.732 120.500 -0.442 0.000 2.115 76 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 76 R C 2.028 178.281 176.300 -0.079 0.000 1.111 76 R CA 1.368 57.374 56.100 -0.157 0.000 0.976 76 R CB -0.191 30.107 30.300 -0.004 0.000 0.870 76 R HN 0.473 nan 8.270 nan 0.000 0.445 77 K N 0.066 120.410 120.400 -0.094 0.000 2.283 77 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 77 K C 1.534 178.103 176.600 -0.052 0.000 1.048 77 K CA 1.057 57.312 56.287 -0.053 0.000 0.948 77 K CB 0.192 32.663 32.500 -0.048 0.000 0.742 77 K HN 0.126 nan 8.250 nan 0.000 0.458 78 A N 0.909 123.678 122.820 -0.085 0.000 2.275 78 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 78 A C 0.525 178.087 177.584 -0.035 0.000 1.201 78 A CA -0.213 51.785 52.037 -0.065 0.000 0.843 78 A CB 0.227 19.172 19.000 -0.092 0.000 0.873 78 A HN -0.035 nan 8.150 nan 0.000 0.492 79 V N 1.194 121.099 119.914 -0.015 0.000 2.740 79 V HA 0.110 4.230 4.120 -0.000 0.000 0.303 79 V C 0.564 176.675 176.094 0.029 0.000 1.054 79 V CA 0.343 62.662 62.300 0.031 0.000 1.106 79 V CB 0.467 32.335 31.823 0.075 0.000 0.957 79 V HN 0.550 nan 8.190 nan 0.000 0.486 80 R N 2.402 122.922 120.500 0.034 0.000 2.711 80 R HA 0.621 4.961 4.340 -0.000 0.000 0.284 80 R C 0.427 176.746 176.300 0.031 0.000 0.968 80 R CA -0.390 55.724 56.100 0.025 0.000 0.924 80 R CB 1.857 32.165 30.300 0.014 0.000 1.162 80 R HN 0.871 nan 8.270 nan 0.000 0.465 81 G N 0.310 109.125 108.800 0.026 0.000 2.508 81 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.278 81 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.278 81 G C 0.474 175.383 174.900 0.017 0.000 1.389 81 G CA -0.513 44.603 45.100 0.027 0.000 1.050 81 G HN 0.557 nan 8.290 nan 0.000 0.522 82 N N 0.825 119.534 118.700 0.015 0.000 2.289 82 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 82 N C 1.448 176.960 175.510 0.003 0.000 1.016 82 N CA 1.478 54.531 53.050 0.006 0.000 0.872 82 N CB -0.095 38.397 38.487 0.008 0.000 0.973 82 N HN 0.610 nan 8.380 nan 0.000 0.433 83 D N -0.676 119.727 120.400 0.006 0.000 2.349 83 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 83 D C 1.298 177.599 176.300 0.002 0.000 1.029 83 D CA 0.574 54.576 54.000 0.003 0.000 0.879 83 D CB -0.486 40.317 40.800 0.005 0.000 0.906 83 D HN 0.231 nan 8.370 nan 0.000 0.528 84 G N 0.338 109.139 108.800 0.002 0.000 2.184 84 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 84 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 84 G C 0.255 175.157 174.900 0.003 0.000 0.975 84 G CA 0.100 45.200 45.100 0.001 0.000 0.642 84 G HN 0.474 nan 8.290 nan 0.000 0.536 85 R N 0.384 120.887 120.500 0.005 0.000 2.643 85 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 85 R C -2.595 173.710 176.300 0.008 0.000 0.995 85 R CA -2.100 54.003 56.100 0.005 0.000 1.032 85 R CB 0.771 31.074 30.300 0.005 0.000 1.126 85 R HN 0.035 nan 8.270 nan 0.000 0.505 86 P HA -0.031 nan 4.420 nan 0.000 0.267 86 P C -0.506 176.802 177.300 0.013 0.000 1.200 86 P CA 0.280 63.385 63.100 0.008 0.000 0.772 86 P CB 0.717 32.419 31.700 0.004 0.000 0.855 87 T N 1.602 116.168 114.554 0.019 0.000 2.916 87 T HA 0.285 4.635 4.350 -0.000 0.000 0.305 87 T C -0.477 174.239 174.700 0.028 0.000 1.119 87 T CA -0.454 61.660 62.100 0.024 0.000 1.008 87 T CB 0.894 69.781 68.868 0.031 0.000 1.129 87 T HN 0.153 nan 8.240 nan 0.000 0.480 88 Q N 2.888 122.705 119.800 0.027 0.000 2.112 88 Q HA 0.316 4.656 4.340 -0.000 0.000 0.222 88 Q C -0.136 175.885 176.000 0.036 0.000 0.798 88 Q CA -0.117 55.704 55.803 0.031 0.000 1.060 88 Q CB 0.569 29.320 28.738 0.022 0.000 1.184 88 Q HN 0.635 nan 8.270 nan 0.000 0.475 89 L N 2.478 123.723 121.223 0.037 0.000 2.462 89 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 89 L C -1.185 175.714 176.870 0.049 0.000 1.166 89 L CA -1.064 53.799 54.840 0.038 0.000 0.880 89 L CB 0.226 42.307 42.059 0.036 0.000 1.142 89 L HN -0.103 nan 8.230 nan 0.000 0.473 90 P HA -0.222 nan 4.420 nan 0.000 0.216 90 P C 1.035 178.372 177.300 0.063 0.000 1.157 90 P CA 1.818 64.950 63.100 0.053 0.000 0.880 90 P CB -0.040 31.685 31.700 0.041 0.000 0.791 91 N N -0.415 118.318 118.700 0.055 0.000 2.223 91 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 91 N C 1.544 177.104 175.510 0.083 0.000 1.016 91 N CA 1.143 54.229 53.050 0.060 0.000 0.863 91 N CB -0.837 37.678 38.487 0.047 0.000 0.983 91 N HN 0.211 nan 8.380 nan 0.000 0.429 92 E N 0.215 120.464 120.200 0.083 0.000 2.112 92 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 92 E C 1.988 178.668 176.600 0.133 0.000 0.979 92 E CA 0.797 57.258 56.400 0.102 0.000 0.814 92 E CB 0.079 29.826 29.700 0.078 0.000 0.762 92 E HN 0.191 nan 8.360 nan 0.000 0.460 93 V N 2.163 122.151 119.914 0.122 0.000 2.307 93 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 93 V C 1.606 177.825 176.094 0.209 0.000 1.045 93 V CA 1.957 64.350 62.300 0.154 0.000 1.024 93 V CB -0.378 31.517 31.823 0.119 0.000 0.651 93 V HN 0.186 nan 8.190 nan 0.000 0.449 94 D N 0.342 120.839 120.400 0.163 0.000 2.178 94 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 94 D C 2.135 178.540 176.300 0.174 0.000 0.974 94 D CA 1.487 55.580 54.000 0.156 0.000 0.841 94 D CB -0.209 40.644 40.800 0.088 0.000 0.953 94 D HN 0.457 nan 8.370 nan 0.000 0.478 95 A N 0.641 123.575 122.820 0.191 0.000 1.929 95 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 95 A C 2.231 180.056 177.584 0.402 0.000 1.176 95 A CA 1.650 53.829 52.037 0.238 0.000 0.628 95 A CB -0.338 18.798 19.000 0.227 0.000 0.816 95 A HN 0.222 nan 8.150 nan 0.000 0.444 96 A N -2.272 120.784 122.820 0.393 0.000 1.903 96 A HA 0.346 4.666 4.320 -0.000 0.000 0.213 96 A C 0.777 178.747 177.584 0.643 0.000 1.185 96 A CA 0.837 53.152 52.037 0.464 0.000 0.628 96 A CB -0.144 19.049 19.000 0.321 0.000 0.830 96 A HN 0.568 nan 8.150 nan 0.000 0.446 97 F N 1.083 121.283 119.950 0.417 0.000 2.710 97 F HA 0.370 4.897 4.527 -0.000 0.000 0.345 97 F C -2.736 173.323 175.800 0.433 0.000 1.362 97 F CA -2.794 55.509 58.000 0.505 0.000 1.175 97 F CB 1.507 40.670 39.000 0.271 0.000 1.561 97 F HN -0.025 nan 8.300 nan 0.000 0.593 98 P HA 0.119 nan 4.420 nan 0.000 0.271 98 P C 0.636 178.074 177.300 0.230 0.000 1.216 98 P CA 0.094 63.260 63.100 0.110 0.000 0.776 98 P CB 1.407 32.950 31.700 -0.262 0.000 0.881 99 L N 0.512 121.859 121.223 0.206 0.000 2.477 99 L HA 0.132 4.472 4.340 -0.000 0.000 0.220 99 L C 1.243 178.279 176.870 0.278 0.000 1.106 99 L CA 0.791 55.798 54.840 0.279 0.000 0.851 99 L CB -0.190 41.988 42.059 0.199 0.000 0.994 99 L HN 0.387 nan 8.230 nan 0.000 0.462 100 E N 0.243 120.457 120.200 0.022 0.000 2.235 100 E HA 0.289 4.639 4.350 -0.000 0.000 0.265 100 E C -0.438 175.680 176.600 -0.803 0.000 0.940 100 E CA -0.967 55.332 56.400 -0.167 0.000 0.819 100 E CB 1.800 31.395 29.700 -0.174 0.000 1.206 100 E HN -0.004 nan 8.360 nan 0.000 0.409 101 R N 2.707 122.577 120.500 -1.050 0.000 2.480 101 R HA 0.063 4.403 4.340 -0.000 0.000 0.303 101 R C -2.026 173.527 176.300 -1.244 0.000 0.985 101 R CA -0.778 54.309 56.100 -1.687 0.000 1.051 101 R CB 0.175 29.950 30.300 -0.875 0.000 0.935 101 R HN 0.268 nan 8.270 nan 0.000 0.410 102 P HA 0.110 nan 4.420 nan 0.000 0.280 102 P C -1.238 175.495 177.300 -0.944 0.000 1.272 102 P CA -0.479 61.839 63.100 -1.304 0.000 0.819 102 P CB 0.845 31.217 31.700 -2.212 0.000 1.122 103 D N 0.528 120.543 120.400 -0.642 0.000 2.767 103 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 103 D C -1.046 175.192 176.300 -0.104 0.000 1.187 103 D CA -0.423 53.384 54.000 -0.322 0.000 0.999 103 D CB -0.473 40.209 40.800 -0.198 0.000 1.042 103 D HN 0.159 nan 8.370 nan 0.000 0.510 104 W N 1.434 122.610 121.300 -0.207 0.000 2.308 104 W HA 0.270 4.930 4.660 -0.000 0.000 0.311 104 W C 0.242 176.704 176.519 -0.096 0.000 1.088 104 W CA -1.178 56.092 57.345 -0.125 0.000 1.309 104 W CB 0.642 30.050 29.460 -0.086 0.000 1.229 104 W HN 0.153 nan 8.180 nan 0.000 0.427 105 D N 3.292 123.755 120.400 0.105 0.000 2.365 105 D HA -0.014 4.626 4.640 -0.000 0.000 0.237 105 D C 0.854 177.134 176.300 -0.032 0.000 1.190 105 D CA -0.388 53.571 54.000 -0.069 0.000 0.867 105 D CB 0.675 41.428 40.800 -0.079 0.000 1.050 105 D HN 0.382 nan 8.370 nan 0.000 0.491 106 Y N 1.398 121.741 120.300 0.072 0.000 2.632 106 Y HA 0.008 4.558 4.550 0.000 0.000 0.301 106 Y C 1.770 177.700 175.900 0.049 0.000 1.172 106 Y CA 0.772 58.912 58.100 0.067 0.000 1.328 106 Y CB -0.971 37.537 38.460 0.079 0.000 1.016 106 Y HN 0.263 nan 8.280 nan 0.000 0.529 107 T N -2.322 112.219 114.554 -0.021 0.000 3.107 107 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 107 T C 0.587 175.303 174.700 0.027 0.000 1.096 107 T CA 0.241 62.362 62.100 0.035 0.000 1.012 107 T CB -0.818 68.028 68.868 -0.036 0.000 0.977 107 T HN 0.426 nan 8.240 nan 0.000 0.527 108 T N -1.883 112.686 114.554 0.025 0.000 2.912 108 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 108 T C 0.870 175.585 174.700 0.024 0.000 1.030 108 T CA -0.864 61.248 62.100 0.019 0.000 1.020 108 T CB 2.331 71.206 68.868 0.010 0.000 1.056 108 T HN 0.081 nan 8.240 nan 0.000 0.480 109 Q N 0.833 120.639 119.800 0.011 0.000 2.061 109 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 109 Q C 2.258 178.244 176.000 -0.024 0.000 0.984 109 Q CA 1.519 57.320 55.803 -0.003 0.000 0.846 109 Q CB -0.046 28.686 28.738 -0.010 0.000 0.902 109 Q HN 0.719 nan 8.270 nan 0.000 0.421 110 R N -0.718 119.773 120.500 -0.016 0.000 2.081 110 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 110 R C 2.363 178.650 176.300 -0.022 0.000 1.131 110 R CA 1.231 57.316 56.100 -0.025 0.000 0.960 110 R CB -0.524 29.796 30.300 0.033 0.000 0.856 110 R HN 0.412 nan 8.270 nan 0.000 0.436 111 G N 0.679 109.490 108.800 0.018 0.000 2.404 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 111 G C 1.363 176.243 174.900 -0.033 0.000 1.174 111 G CA 0.369 45.480 45.100 0.018 0.000 0.780 111 G HN 0.222 nan 8.290 nan 0.000 0.537 112 R N 0.221 120.730 120.500 0.015 0.000 2.091 112 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 112 R C 2.438 178.700 176.300 -0.063 0.000 1.136 112 R CA 1.443 57.556 56.100 0.021 0.000 0.959 112 R CB -0.302 30.021 30.300 0.038 0.000 0.856 112 R HN 0.263 nan 8.270 nan 0.000 0.437 113 N N -0.119 118.510 118.700 -0.118 0.000 2.188 113 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 113 N C 1.643 176.974 175.510 -0.298 0.000 1.018 113 N CA 1.054 53.997 53.050 -0.178 0.000 0.858 113 N CB -0.433 37.940 38.487 -0.189 0.000 0.989 113 N HN 0.325 nan 8.380 nan 0.000 0.426 114 H N 0.638 119.426 119.070 -0.471 0.000 2.353 114 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 114 H C 2.183 177.015 175.328 -0.827 0.000 1.090 114 H CA 0.779 56.293 56.048 -0.890 0.000 1.327 114 H CB -0.215 28.416 29.762 -1.885 0.000 1.383 114 H HN 0.171 nan 8.280 nan 0.000 0.508 115 L N -0.128 120.848 121.223 -0.413 0.000 2.017 115 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 115 L C 2.658 179.575 176.870 0.079 0.000 1.073 115 L CA 0.712 55.535 54.840 -0.029 0.000 0.745 115 L CB -0.247 41.884 42.059 0.120 0.000 0.894 115 L HN 0.062 nan 8.230 nan 0.000 0.432 116 V N -0.158 119.762 119.914 0.009 0.000 2.343 116 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 116 V C 2.347 178.471 176.094 0.051 0.000 1.051 116 V CA 1.708 64.029 62.300 0.034 0.000 1.036 116 V CB -0.400 31.421 31.823 -0.002 0.000 0.654 116 V HN 0.352 nan 8.190 nan 0.000 0.451 117 L N -0.618 120.612 121.223 0.013 0.000 2.017 117 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 117 L C 2.274 179.251 176.870 0.180 0.000 1.073 117 L CA 2.120 56.993 54.840 0.055 0.000 0.745 117 L CB -0.972 41.084 42.059 -0.004 0.000 0.894 117 L HN 0.448 nan 8.230 nan 0.000 0.432 118 Y N 0.573 120.949 120.300 0.126 0.000 2.097 118 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 118 Y C 2.709 178.776 175.900 0.279 0.000 1.152 118 Y CA 2.205 60.472 58.100 0.278 0.000 1.136 118 Y CB -0.193 38.483 38.460 0.359 0.000 0.975 118 Y HN 0.167 nan 8.280 nan 0.000 0.498 119 R N -0.198 120.455 120.500 0.255 0.000 2.091 119 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 119 R C 2.301 178.638 176.300 0.062 0.000 1.136 119 R CA 1.949 58.131 56.100 0.137 0.000 0.959 119 R CB -0.429 29.958 30.300 0.145 0.000 0.856 119 R HN 0.523 nan 8.270 nan 0.000 0.437 120 Q N 0.484 120.325 119.800 0.067 0.000 2.084 120 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 120 Q C 2.205 178.212 176.000 0.013 0.000 0.978 120 Q CA 1.260 57.084 55.803 0.033 0.000 0.844 120 Q CB -0.116 28.641 28.738 0.031 0.000 0.898 120 Q HN 0.350 nan 8.270 nan 0.000 0.426 121 L N 0.318 121.564 121.223 0.038 0.000 2.141 121 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 121 L C 2.355 179.145 176.870 -0.133 0.000 1.094 121 L CA 0.566 55.386 54.840 -0.033 0.000 0.763 121 L CB -0.308 41.789 42.059 0.064 0.000 0.908 121 L HN 0.277 nan 8.230 nan 0.000 0.437 122 L N -0.351 120.865 121.223 -0.012 0.000 2.046 122 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 122 L C 2.498 179.319 176.870 -0.081 0.000 1.077 122 L CA 1.224 56.038 54.840 -0.043 0.000 0.747 122 L CB -0.071 41.967 42.059 -0.036 0.000 0.896 122 L HN 0.208 nan 8.230 nan 0.000 0.432 123 L N -0.012 121.182 121.223 -0.049 0.000 2.046 123 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 123 L C 2.542 179.386 176.870 -0.044 0.000 1.077 123 L CA 1.997 56.813 54.840 -0.039 0.000 0.747 123 L CB -0.771 41.276 42.059 -0.020 0.000 0.896 123 L HN 0.258 nan 8.230 nan 0.000 0.432 124 A N -0.322 122.462 122.820 -0.060 0.000 1.902 124 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 124 A C 1.682 179.217 177.584 -0.082 0.000 1.181 124 A CA 0.996 52.995 52.037 -0.063 0.000 0.623 124 A CB -1.659 17.299 19.000 -0.071 0.000 0.818 124 A HN 0.505 nan 8.150 nan 0.000 0.443 128 N N 1.677 120.393 118.700 0.026 0.000 2.188 128 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 128 N C 1.561 177.096 175.510 0.041 0.000 1.018 128 N CA 1.589 54.647 53.050 0.014 0.000 0.858 128 N CB -0.178 38.299 38.487 -0.016 0.000 0.989 128 N HN 0.343 nan 8.380 nan 0.000 0.426 129 A N 0.477 123.353 122.820 0.092 0.000 1.930 129 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 129 A C 2.354 180.041 177.584 0.172 0.000 1.175 129 A CA 1.718 53.849 52.037 0.156 0.000 0.627 129 A CB -1.129 18.000 19.000 0.215 0.000 0.815 129 A HN 0.335 nan 8.150 nan 0.000 0.443 130 G N -0.139 108.765 108.800 0.173 0.000 2.421 130 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 130 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 130 G C 1.194 176.040 174.900 -0.090 0.000 1.171 130 G CA 0.556 45.592 45.100 -0.107 0.000 0.775 130 G HN 0.560 nan 8.290 nan 0.000 0.543 131 R N 0.000 120.482 120.500 -0.030 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 131 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535