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_A 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 0.000 176.687 177.300 -1.022 0.000 1.155 1 P CA 0.000 62.275 63.100 -1.376 0.000 0.800 1 P CB 0.000 30.326 31.700 -2.289 0.000 0.726 2 L N 1.240 122.172 121.223 -0.485 0.000 2.370 2 L HA 0.850 5.188 4.340 -0.003 0.000 0.266 2 L C 0.316 177.239 176.870 0.088 0.000 1.002 2 L CA -0.665 54.084 54.840 -0.153 0.000 0.818 2 L CB 2.419 44.373 42.059 -0.175 0.000 1.325 2 L HN 0.547 nan 8.230 nan 0.000 0.418 6 G N -0.235 108.562 108.800 -0.004 0.000 2.559 6 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.216 6 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.216 6 G C 1.079 175.982 174.900 0.005 0.000 1.126 6 G CA 1.337 46.434 45.100 -0.005 0.000 0.778 6 G HN 0.906 nan 8.290 nan 0.000 0.543 7 N N -0.295 118.413 118.700 0.012 0.000 2.235 7 N HA 0.193 4.931 4.740 -0.003 0.000 0.209 7 N C 1.340 176.864 175.510 0.023 0.000 1.122 7 N CA 0.394 53.455 53.050 0.017 0.000 0.845 7 N CB -0.065 38.435 38.487 0.021 0.000 1.004 7 N HN 0.335 nan 8.380 nan 0.000 0.499 8 G N -0.072 108.743 108.800 0.025 0.000 2.143 8 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.248 8 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.248 8 G C -0.396 174.530 174.900 0.043 0.000 0.991 8 G CA 0.445 45.563 45.100 0.029 0.000 0.689 8 G HN 0.654 nan 8.290 nan 0.000 0.522 9 Q N -0.558 119.274 119.800 0.053 0.000 2.365 9 Q HA 0.691 5.029 4.340 -0.003 0.000 0.269 9 Q C 0.562 176.619 176.000 0.095 0.000 1.061 9 Q CA -1.049 54.801 55.803 0.078 0.000 0.816 9 Q CB 1.138 29.924 28.738 0.079 0.000 1.325 9 Q HN 0.292 nan 8.270 nan 0.000 0.446 10 L N 2.706 124.006 121.223 0.129 0.000 2.483 10 L HA 0.068 4.406 4.340 -0.003 0.000 0.276 10 L C 0.020 176.971 176.870 0.135 0.000 1.213 10 L CA 0.620 55.530 54.840 0.115 0.000 0.843 10 L CB 0.470 42.602 42.059 0.122 0.000 1.107 10 L HN 0.649 nan 8.230 nan 0.000 0.487 11 Q N 2.623 122.479 119.800 0.093 0.000 2.323 11 Q HA 0.296 4.634 4.340 -0.003 0.000 0.271 11 Q C -1.796 174.306 176.000 0.171 0.000 1.048 11 Q CA -0.740 55.148 55.803 0.141 0.000 0.792 11 Q CB 2.124 30.924 28.738 0.104 0.000 1.280 11 Q HN 0.512 nan 8.270 nan 0.000 0.441 12 Y N 4.090 124.433 120.300 0.073 0.000 2.387 12 Y HA 0.645 5.192 4.550 -0.003 0.000 0.336 12 Y C -1.610 174.446 175.900 0.261 0.000 1.067 12 Y CA -0.502 57.622 58.100 0.040 0.000 1.114 12 Y CB 1.007 39.429 38.460 -0.063 0.000 1.208 12 Y HN 0.742 nan 8.280 nan 0.000 0.458 13 W N 7.009 127.684 121.300 -1.042 0.000 3.256 13 W HA 0.730 5.387 4.660 -0.005 0.000 0.324 13 W C -3.355 172.567 176.519 -0.995 0.000 1.196 13 W CA -2.558 54.357 57.345 -0.715 0.000 1.206 13 W CB 0.794 30.064 29.460 -0.316 0.000 1.385 13 W HN 0.390 nan 8.180 nan 0.000 0.522 14 P HA 0.193 nan 4.420 nan 0.000 0.274 14 P C -0.576 176.519 177.300 -0.342 0.000 1.231 14 P CA 0.046 62.928 63.100 -0.363 0.000 0.790 14 P CB 0.678 32.393 31.700 0.024 0.000 0.951 15 F N 0.213 120.014 119.950 -0.247 0.000 2.602 15 F HA -0.003 4.521 4.527 -0.006 0.000 0.367 15 F C 1.777 177.530 175.800 -0.079 0.000 1.126 15 F CA 0.235 58.135 58.000 -0.167 0.000 1.321 15 F CB 0.349 39.265 39.000 -0.139 0.000 1.094 15 F HN 0.222 nan 8.300 nan 0.000 0.594 16 S N 1.890 117.706 115.700 0.194 0.000 2.549 16 S HA 0.039 4.507 4.470 -0.003 0.000 0.279 16 S C 1.180 175.753 174.600 -0.045 0.000 1.321 16 S CA -0.337 57.912 58.200 0.082 0.000 1.054 16 S CB 1.026 64.270 63.200 0.074 0.000 0.899 16 S HN 0.764 nan 8.310 nan 0.000 0.497 17 S N 3.843 119.522 115.700 -0.035 0.000 2.447 17 S HA -0.082 4.386 4.470 -0.003 0.000 0.233 17 S C 1.832 176.355 174.600 -0.127 0.000 1.006 17 S CA 1.153 59.280 58.200 -0.122 0.000 0.957 17 S CB -0.697 62.535 63.200 0.054 0.000 0.773 17 S HN 0.672 nan 8.310 nan 0.000 0.507 18 S N 2.140 117.800 115.700 -0.067 0.000 2.382 18 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 18 S C 1.539 175.968 174.600 -0.285 0.000 1.027 18 S CA 1.337 59.489 58.200 -0.080 0.000 0.991 18 S CB -0.527 62.643 63.200 -0.050 0.000 0.823 18 S HN 0.569 nan 8.310 nan 0.000 0.469 19 D N 1.525 121.642 120.400 -0.471 0.000 2.097 19 D HA -0.021 4.617 4.640 -0.003 0.000 0.197 19 D C 1.976 177.391 176.300 -1.475 0.000 0.984 19 D CA 0.787 54.158 54.000 -1.049 0.000 0.826 19 D CB -0.401 39.731 40.800 -1.112 0.000 0.973 19 D HN 0.287 nan 8.370 nan 0.000 0.460 20 L N -0.260 120.345 121.223 -1.030 0.000 2.012 20 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 20 L C 2.539 179.123 176.870 -0.476 0.000 1.073 20 L CA 1.272 55.665 54.840 -0.745 0.000 0.748 20 L CB -0.586 41.043 42.059 -0.718 0.000 0.891 20 L HN 0.136 nan 8.230 nan 0.000 0.431 21 Y N -0.434 119.716 120.300 -0.250 0.000 2.293 21 Y HA -0.170 4.378 4.550 -0.002 0.000 0.291 21 Y C 2.524 178.347 175.900 -0.128 0.000 1.137 21 Y CA 0.526 58.542 58.100 -0.140 0.000 1.202 21 Y CB -0.208 38.188 38.460 -0.107 0.000 0.990 21 Y HN 0.272 nan 8.280 nan 0.000 0.537 22 N N -0.702 117.935 118.700 -0.106 0.000 2.142 22 N HA -0.177 4.561 4.740 -0.003 0.000 0.186 22 N C 1.455 176.984 175.510 0.032 0.000 1.023 22 N CA 1.219 54.219 53.050 -0.082 0.000 0.852 22 N CB -0.557 37.819 38.487 -0.185 0.000 0.998 22 N HN 0.363 nan 8.380 nan 0.000 0.424 23 W N 2.026 123.301 121.300 -0.042 0.000 2.355 23 W HA -0.027 4.639 4.660 0.010 0.000 0.309 23 W C 2.289 178.787 176.519 -0.034 0.000 1.206 23 W CA 0.549 57.856 57.345 -0.062 0.000 1.284 23 W CB -1.036 28.342 29.460 -0.137 0.000 1.145 23 W HN 0.189 nan 8.180 nan 0.000 0.502 24 K N 0.444 120.959 120.400 0.192 0.000 2.009 24 K HA -0.191 4.127 4.320 -0.003 0.000 0.210 24 K C 1.593 178.260 176.600 0.113 0.000 1.049 24 K CA 1.788 58.156 56.287 0.134 0.000 0.929 24 K CB -0.393 32.192 32.500 0.141 0.000 0.714 24 K HN -0.059 nan 8.250 nan 0.000 0.440 25 N N 1.031 119.794 118.700 0.105 0.000 2.459 25 N HA -0.083 4.656 4.740 -0.003 0.000 0.181 25 N C 0.591 176.141 175.510 0.067 0.000 1.046 25 N CA 0.688 53.782 53.050 0.073 0.000 0.904 25 N CB -0.082 38.438 38.487 0.054 0.000 0.964 25 N HN 0.304 nan 8.380 nan 0.000 0.444 26 N N 0.751 119.503 118.700 0.087 0.000 2.235 26 N HA 0.097 4.835 4.740 -0.003 0.000 0.209 26 N C -0.603 174.950 175.510 0.072 0.000 1.122 26 N CA 0.112 53.209 53.050 0.078 0.000 0.845 26 N CB 0.509 39.054 38.487 0.097 0.000 1.004 26 N HN 0.208 nan 8.380 nan 0.000 0.499 27 N N 0.728 119.471 118.700 0.071 0.000 2.357 27 N HA 0.404 5.142 4.740 -0.003 0.000 0.284 27 N C -2.737 172.804 175.510 0.051 0.000 1.236 27 N CA -0.931 52.153 53.050 0.057 0.000 0.774 27 N CB 2.364 40.889 38.487 0.063 0.000 1.534 27 N HN -0.134 nan 8.380 nan 0.000 0.478 28 P HA 0.085 nan 4.420 nan 0.000 0.273 28 P C 0.015 177.346 177.300 0.051 0.000 1.250 28 P CA -0.268 62.851 63.100 0.032 0.000 0.793 28 P CB 0.323 32.030 31.700 0.012 0.000 1.011 29 S N 0.070 115.801 115.700 0.051 0.000 2.589 29 S HA 0.065 4.534 4.470 -0.003 0.000 0.265 29 S C 0.962 175.628 174.600 0.110 0.000 1.342 29 S CA -0.356 57.895 58.200 0.085 0.000 1.005 29 S CB -0.186 63.057 63.200 0.072 0.000 0.909 29 S HN 0.367 nan 8.310 nan 0.000 0.555 30 F N 1.927 121.874 119.950 -0.004 0.000 2.126 30 F HA -0.074 4.448 4.527 -0.008 0.000 0.299 30 F C 2.530 178.324 175.800 -0.010 0.000 1.096 30 F CA 2.047 60.041 58.000 -0.011 0.000 1.255 30 F CB -0.958 38.034 39.000 -0.013 0.000 0.997 30 F HN 0.637 nan 8.300 nan 0.000 0.479 31 S N -0.124 115.590 115.700 0.024 0.000 2.368 31 S HA -0.194 4.275 4.470 -0.003 0.000 0.225 31 S C 1.919 176.453 174.600 -0.110 0.000 1.030 31 S CA 1.388 59.546 58.200 -0.071 0.000 0.999 31 S CB -0.382 62.832 63.200 0.023 0.000 0.844 31 S HN 0.492 nan 8.310 nan 0.000 0.459 32 E N 0.125 120.288 120.200 -0.062 0.000 2.077 32 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 32 E C 0.057 176.603 176.600 -0.090 0.000 0.989 32 E CA 0.950 57.316 56.400 -0.057 0.000 0.800 32 E CB 0.178 29.864 29.700 -0.023 0.000 0.746 32 E HN 0.201 nan 8.360 nan 0.000 0.452 33 D N -1.892 118.434 120.400 -0.123 0.000 2.474 33 D HA 0.087 4.725 4.640 -0.003 0.000 0.234 33 D C -2.374 173.813 176.300 -0.188 0.000 1.323 33 D CA -1.414 52.507 54.000 -0.132 0.000 0.915 33 D CB 0.980 41.739 40.800 -0.068 0.000 1.487 33 D HN -0.235 nan 8.370 nan 0.000 0.524 34 P HA 0.003 nan 4.420 nan 0.000 0.218 34 P C 1.488 178.700 177.300 -0.147 0.000 1.148 34 P CA 1.092 63.851 63.100 -0.568 0.000 0.822 34 P CB 0.327 31.520 31.700 -0.844 0.000 0.784 35 G N 0.427 109.163 108.800 -0.106 0.000 2.442 35 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 35 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 35 G C 1.531 176.427 174.900 -0.006 0.000 1.141 35 G CA 0.806 45.884 45.100 -0.037 0.000 0.763 35 G HN 0.182 nan 8.290 nan 0.000 0.554 36 K N 0.425 120.821 120.400 -0.008 0.000 1.969 36 K HA 0.010 4.328 4.320 -0.003 0.000 0.216 36 K C 2.545 179.157 176.600 0.020 0.000 1.048 36 K CA 0.838 57.128 56.287 0.006 0.000 0.948 36 K CB -1.118 31.388 32.500 0.010 0.000 0.726 36 K HN 0.343 nan 8.250 nan 0.000 0.442 37 L N 1.232 122.495 121.223 0.068 0.000 2.131 37 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 37 L C 2.446 179.342 176.870 0.043 0.000 1.092 37 L CA 1.227 56.107 54.840 0.066 0.000 0.759 37 L CB -0.708 41.438 42.059 0.145 0.000 0.903 37 L HN 0.260 nan 8.230 nan 0.000 0.435 38 T N -0.118 114.504 114.554 0.113 0.000 2.746 38 T HA -0.199 4.150 4.350 -0.003 0.000 0.267 38 T C 1.998 176.696 174.700 -0.004 0.000 1.039 38 T CA 1.396 63.542 62.100 0.076 0.000 1.142 38 T CB -0.248 68.697 68.868 0.128 0.000 0.866 38 T HN 0.461 nan 8.240 nan 0.000 0.444 39 A N 0.977 123.789 122.820 -0.013 0.000 1.930 39 A HA 0.084 4.402 4.320 -0.003 0.000 0.217 39 A C 2.288 179.821 177.584 -0.084 0.000 1.175 39 A CA 1.116 53.130 52.037 -0.038 0.000 0.627 39 A CB -0.789 18.194 19.000 -0.028 0.000 0.815 39 A HN 0.491 nan 8.150 nan 0.000 0.443 40 L N -0.575 120.579 121.223 -0.115 0.000 2.017 40 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 40 L C 2.344 179.032 176.870 -0.305 0.000 1.073 40 L CA 1.671 56.374 54.840 -0.229 0.000 0.745 40 L CB -0.240 41.666 42.059 -0.254 0.000 0.894 40 L HN 0.400 nan 8.230 nan 0.000 0.432 41 I N -0.083 120.346 120.570 -0.234 0.000 2.286 41 I HA -0.302 3.866 4.170 -0.003 0.000 0.248 41 I C 2.547 178.575 176.117 -0.148 0.000 1.115 41 I CA 1.533 62.698 61.300 -0.225 0.000 1.392 41 I CB -0.335 37.569 38.000 -0.159 0.000 1.065 41 I HN 0.420 nan 8.210 nan 0.000 0.418 42 E N 0.344 120.485 120.200 -0.098 0.000 2.085 42 E HA -0.278 4.070 4.350 -0.003 0.000 0.194 42 E C 2.275 178.841 176.600 -0.057 0.000 0.994 42 E CA 1.692 58.058 56.400 -0.057 0.000 0.801 42 E CB -0.009 29.669 29.700 -0.038 0.000 0.743 42 E HN 0.352 nan 8.360 nan 0.000 0.453 43 S N -0.595 115.053 115.700 -0.087 0.000 2.345 43 S HA -0.119 4.349 4.470 -0.003 0.000 0.220 43 S C 2.033 176.604 174.600 -0.050 0.000 1.031 43 S CA 1.231 59.392 58.200 -0.065 0.000 0.996 43 S CB -0.215 62.932 63.200 -0.088 0.000 0.882 43 S HN 0.243 nan 8.310 nan 0.000 0.445 44 V N 2.335 122.151 119.914 -0.163 0.000 2.407 44 V HA -0.142 3.977 4.120 -0.003 0.000 0.248 44 V C 2.355 178.468 176.094 0.032 0.000 1.055 44 V CA 1.660 63.873 62.300 -0.145 0.000 1.049 44 V CB -0.695 30.780 31.823 -0.580 0.000 0.662 44 V HN 0.483 nan 8.190 nan 0.000 0.455 45 L N -0.502 120.718 121.223 -0.005 0.000 2.127 45 L HA -0.206 4.133 4.340 -0.003 0.000 0.211 45 L C 2.487 179.399 176.870 0.071 0.000 1.089 45 L CA 1.866 56.737 54.840 0.051 0.000 0.757 45 L CB -0.720 41.358 42.059 0.032 0.000 0.899 45 L HN 0.388 nan 8.230 nan 0.000 0.434 46 T N -1.668 112.921 114.554 0.059 0.000 2.866 46 T HA -0.111 4.237 4.350 -0.003 0.000 0.250 46 T C 1.923 176.673 174.700 0.084 0.000 1.033 46 T CA 1.664 63.800 62.100 0.061 0.000 1.145 46 T CB -0.153 68.739 68.868 0.040 0.000 0.866 46 T HN 0.505 nan 8.240 nan 0.000 0.434 47 T N -0.085 114.543 114.554 0.123 0.000 2.867 47 T HA -0.108 4.240 4.350 -0.003 0.000 0.268 47 T C 1.547 176.288 174.700 0.067 0.000 1.057 47 T CA 1.270 63.437 62.100 0.112 0.000 1.136 47 T CB -0.445 68.510 68.868 0.144 0.000 0.874 47 T HN 0.420 nan 8.240 nan 0.000 0.466 48 H N 1.055 120.165 119.070 0.067 0.000 2.575 48 H HA 0.379 4.931 4.556 -0.006 0.000 0.267 48 H C 0.575 175.839 175.328 -0.107 0.000 0.966 48 H CA -0.157 55.898 56.048 0.011 0.000 1.165 48 H CB -0.098 29.734 29.762 0.117 0.000 1.433 48 H HN 0.407 nan 8.280 nan 0.000 0.544 49 Q N 0.608 120.449 119.800 0.070 0.000 2.423 49 Q HA -0.138 4.200 4.340 -0.003 0.000 0.332 49 Q C -2.336 173.651 176.000 -0.022 0.000 1.355 49 Q CA -0.053 55.764 55.803 0.024 0.000 0.947 49 Q CB -1.145 27.594 28.738 0.002 0.000 1.189 49 Q HN 0.442 nan 8.270 nan 0.000 0.418 50 P HA -0.044 nan 4.420 nan 0.000 0.269 50 P C 0.463 177.805 177.300 0.069 0.000 1.209 50 P CA 0.365 63.450 63.100 -0.026 0.000 0.776 50 P CB 0.769 32.528 31.700 0.098 0.000 0.876 51 T N -1.121 113.483 114.554 0.083 0.000 2.771 51 T HA 0.052 4.400 4.350 -0.003 0.000 0.290 51 T C 0.940 175.747 174.700 0.179 0.000 1.005 51 T CA -0.460 61.743 62.100 0.172 0.000 0.944 51 T CB 0.081 69.048 68.868 0.165 0.000 1.147 51 T HN 0.530 nan 8.240 nan 0.000 0.534 52 W N 0.475 121.753 121.300 -0.036 0.000 2.358 52 W HA -0.080 4.578 4.660 -0.002 0.000 0.303 52 W C 1.905 178.338 176.519 -0.143 0.000 1.208 52 W CA 1.649 58.844 57.345 -0.251 0.000 1.274 52 W CB -0.348 28.792 29.460 -0.534 0.000 1.138 52 W HN 0.739 nan 8.180 nan 0.000 0.515 53 D N 0.283 120.823 120.400 0.233 0.000 2.117 53 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 53 D C 1.511 177.802 176.300 -0.015 0.000 0.987 53 D CA 1.826 55.870 54.000 0.074 0.000 0.829 53 D CB -0.371 40.525 40.800 0.160 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.460 54 D N 0.339 120.773 120.400 0.056 0.000 2.117 54 D HA -0.118 4.521 4.640 -0.003 0.000 0.197 54 D C 2.271 178.675 176.300 0.173 0.000 0.987 54 D CA 0.543 54.615 54.000 0.119 0.000 0.829 54 D CB -0.559 40.215 40.800 -0.044 0.000 0.961 54 D HN 0.235 nan 8.370 nan 0.000 0.460 55 C N 1.142 120.467 119.300 0.041 0.000 2.425 55 C HA -0.098 4.360 4.460 -0.003 0.000 0.277 55 C C 2.581 177.496 174.990 -0.125 0.000 1.280 55 C CA 0.348 59.373 59.018 0.012 0.000 1.744 55 C CB -0.646 27.149 27.740 0.092 0.000 1.989 55 C HN 0.359 nan 8.230 nan 0.000 0.491 56 Q N 0.699 120.310 119.800 -0.315 0.000 2.124 56 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 56 Q C 2.059 177.973 176.000 -0.144 0.000 0.977 56 Q CA 1.448 57.054 55.803 -0.329 0.000 0.850 56 Q CB -0.593 27.842 28.738 -0.505 0.000 0.901 56 Q HN 0.744 nan 8.270 nan 0.000 0.429 57 Q N 0.102 119.868 119.800 -0.057 0.000 2.079 57 Q HA -0.029 4.309 4.340 -0.003 0.000 0.200 57 Q C 2.347 178.302 176.000 -0.074 0.000 0.974 57 Q CA 0.608 56.398 55.803 -0.021 0.000 0.840 57 Q CB -0.054 28.737 28.738 0.087 0.000 0.898 57 Q HN 0.307 nan 8.270 nan 0.000 0.430 58 L N 0.455 121.644 121.223 -0.056 0.000 1.970 58 L HA -0.263 4.076 4.340 -0.003 0.000 0.212 58 L C 2.360 179.162 176.870 -0.114 0.000 1.071 58 L CA 1.324 56.087 54.840 -0.129 0.000 0.751 58 L CB -0.436 41.571 42.059 -0.086 0.000 0.889 58 L HN 0.283 nan 8.230 nan 0.000 0.432 59 L N -0.898 120.265 121.223 -0.101 0.000 2.017 59 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 59 L C 2.623 179.438 176.870 -0.092 0.000 1.073 59 L CA 1.442 56.217 54.840 -0.109 0.000 0.745 59 L CB -1.200 40.797 42.059 -0.103 0.000 0.894 59 L HN 0.358 nan 8.230 nan 0.000 0.432 60 G N -1.032 107.719 108.800 -0.082 0.000 2.432 60 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 60 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 60 G C 1.561 176.435 174.900 -0.043 0.000 1.135 60 G CA 1.325 46.392 45.100 -0.057 0.000 0.767 60 G HN 0.322 nan 8.290 nan 0.000 0.550 61 T N 0.644 115.157 114.554 -0.069 0.000 2.976 61 T HA 0.163 4.511 4.350 -0.003 0.000 0.257 61 T C 2.240 176.924 174.700 -0.027 0.000 1.051 61 T CA 0.310 62.372 62.100 -0.064 0.000 1.141 61 T CB 0.029 68.782 68.868 -0.191 0.000 0.881 61 T HN 0.155 nan 8.240 nan 0.000 0.461 62 L N 0.069 121.265 121.223 -0.045 0.000 2.477 62 L HA 0.374 4.712 4.340 -0.003 0.000 0.220 62 L C 0.315 177.177 176.870 -0.014 0.000 1.106 62 L CA 0.343 55.173 54.840 -0.016 0.000 0.851 62 L CB -0.025 42.013 42.059 -0.034 0.000 0.994 62 L HN 0.127 nan 8.230 nan 0.000 0.462 63 L N -0.538 120.657 121.223 -0.046 0.000 2.333 63 L HA 0.419 4.757 4.340 -0.003 0.000 0.269 63 L C 0.492 177.354 176.870 -0.013 0.000 1.010 63 L CA -0.709 54.100 54.840 -0.051 0.000 0.818 63 L CB 1.877 43.846 42.059 -0.149 0.000 1.306 63 L HN 0.018 nan 8.230 nan 0.000 0.430 64 T N -1.954 112.608 114.554 0.013 0.000 2.754 64 T HA 0.167 4.515 4.350 -0.003 0.000 0.286 64 T C 1.330 176.034 174.700 0.006 0.000 0.997 64 T CA -0.027 62.085 62.100 0.020 0.000 0.982 64 T CB 1.236 70.127 68.868 0.038 0.000 1.027 64 T HN 0.725 nan 8.240 nan 0.000 0.529 65 G N 0.343 109.150 108.800 0.012 0.000 2.440 65 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.218 65 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.218 65 G C 1.209 176.115 174.900 0.011 0.000 1.154 65 G CA 0.919 46.024 45.100 0.009 0.000 0.767 65 G HN 0.840 nan 8.290 nan 0.000 0.552 66 E N 0.557 120.770 120.200 0.021 0.000 2.152 66 E HA 0.043 4.391 4.350 -0.003 0.000 0.192 66 E C 2.304 178.924 176.600 0.033 0.000 0.983 66 E CA 0.989 57.406 56.400 0.028 0.000 0.818 66 E CB -0.115 29.605 29.700 0.035 0.000 0.758 66 E HN 0.571 nan 8.360 nan 0.000 0.467 67 E N 0.946 121.167 120.200 0.035 0.000 2.046 67 E HA -0.145 4.203 4.350 -0.003 0.000 0.190 67 E C 1.954 178.511 176.600 -0.072 0.000 0.982 67 E CA 0.877 57.296 56.400 0.032 0.000 0.800 67 E CB -0.021 29.715 29.700 0.060 0.000 0.756 67 E HN 0.088 nan 8.360 nan 0.000 0.449 68 K N 0.649 121.003 120.400 -0.077 0.000 2.063 68 K HA -0.231 4.087 4.320 -0.003 0.000 0.208 68 K C 2.218 178.792 176.600 -0.043 0.000 1.048 68 K CA 1.267 57.502 56.287 -0.088 0.000 0.928 68 K CB 0.156 32.622 32.500 -0.057 0.000 0.713 68 K HN -0.036 nan 8.250 nan 0.000 0.442 69 Q N 0.522 120.315 119.800 -0.012 0.000 2.084 69 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 69 Q C 2.144 178.145 176.000 0.003 0.000 0.978 69 Q CA 1.458 57.266 55.803 0.009 0.000 0.844 69 Q CB -0.288 28.461 28.738 0.018 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.426 70 R N -0.222 120.279 120.500 0.002 0.000 2.073 70 R HA -0.107 4.231 4.340 -0.003 0.000 0.234 70 R C 2.327 178.615 176.300 -0.021 0.000 1.134 70 R CA 1.341 57.448 56.100 0.011 0.000 0.952 70 R CB -0.165 30.168 30.300 0.055 0.000 0.850 70 R HN 0.081 nan 8.270 nan 0.000 0.433 71 V N 1.262 121.138 119.914 -0.064 0.000 2.287 71 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 71 V C 2.285 178.308 176.094 -0.119 0.000 1.053 71 V CA 1.775 64.005 62.300 -0.116 0.000 1.027 71 V CB -0.414 31.280 31.823 -0.215 0.000 0.646 71 V HN 0.343 nan 8.190 nan 0.000 0.447 72 L N -0.890 120.302 121.223 -0.052 0.000 2.083 72 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 72 L C 2.376 179.203 176.870 -0.072 0.000 1.083 72 L CA 1.371 56.211 54.840 0.001 0.000 0.752 72 L CB -0.483 41.661 42.059 0.141 0.000 0.899 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 L N -0.780 120.419 121.223 -0.041 0.000 2.156 73 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 73 L C 2.553 179.371 176.870 -0.087 0.000 1.095 73 L CA 0.706 55.523 54.840 -0.038 0.000 0.770 73 L CB -0.385 41.670 42.059 -0.008 0.000 0.914 73 L HN 0.230 nan 8.230 nan 0.000 0.439 74 E N 0.546 120.683 120.200 -0.105 0.000 2.106 74 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 74 E C 2.158 178.635 176.600 -0.205 0.000 0.984 74 E CA 1.310 57.642 56.400 -0.114 0.000 0.806 74 E CB -0.071 29.582 29.700 -0.078 0.000 0.750 74 E HN 0.360 nan 8.360 nan 0.000 0.458 75 A N 0.435 123.037 122.820 -0.363 0.000 1.898 75 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 75 A C 2.153 179.394 177.584 -0.572 0.000 1.181 75 A CA 1.470 53.116 52.037 -0.653 0.000 0.620 75 A CB -0.347 17.828 19.000 -1.375 0.000 0.819 75 A HN 0.140 nan 8.150 nan 0.000 0.442 76 R N -0.487 119.767 120.500 -0.410 0.000 2.115 76 R HA -0.063 4.275 4.340 -0.003 0.000 0.230 76 R C 2.173 178.426 176.300 -0.079 0.000 1.111 76 R CA 1.442 57.455 56.100 -0.146 0.000 0.976 76 R CB -0.204 30.095 30.300 -0.001 0.000 0.870 76 R HN 0.550 nan 8.270 nan 0.000 0.445 77 K N 0.465 120.810 120.400 -0.093 0.000 2.439 77 K HA -0.008 4.311 4.320 -0.003 0.000 0.197 77 K C 1.365 177.931 176.600 -0.055 0.000 1.041 77 K CA 0.963 57.218 56.287 -0.054 0.000 0.970 77 K CB 0.173 32.644 32.500 -0.048 0.000 0.773 77 K HN 0.154 nan 8.250 nan 0.000 0.479 78 A N 0.563 123.329 122.820 -0.090 0.000 2.275 78 A HA 0.158 4.477 4.320 -0.003 0.000 0.212 78 A C 0.367 177.927 177.584 -0.039 0.000 1.201 78 A CA -0.257 51.737 52.037 -0.071 0.000 0.843 78 A CB 0.273 19.210 19.000 -0.104 0.000 0.873 78 A HN 0.058 nan 8.150 nan 0.000 0.492 79 V N 1.530 121.432 119.914 -0.020 0.000 2.740 79 V HA 0.210 4.328 4.120 -0.003 0.000 0.303 79 V C 0.258 176.367 176.094 0.025 0.000 1.054 79 V CA 0.149 62.466 62.300 0.028 0.000 1.106 79 V CB 0.467 32.332 31.823 0.071 0.000 0.957 79 V HN 0.429 nan 8.190 nan 0.000 0.486 80 R N 2.370 122.888 120.500 0.030 0.000 2.670 80 R HA 0.648 4.986 4.340 -0.003 0.000 0.289 80 R C 0.351 176.668 176.300 0.029 0.000 0.965 80 R CA -0.445 55.668 56.100 0.022 0.000 0.899 80 R CB 1.595 31.902 30.300 0.012 0.000 1.173 80 R HN 0.863 nan 8.270 nan 0.000 0.456 81 G N 0.506 109.320 108.800 0.024 0.000 2.588 81 G HA2 0.016 3.974 3.960 -0.003 0.000 0.278 81 G HA3 0.016 3.974 3.960 -0.003 0.000 0.278 81 G C 0.544 175.454 174.900 0.016 0.000 1.307 81 G CA -0.394 44.721 45.100 0.025 0.000 1.016 81 G HN 0.699 nan 8.290 nan 0.000 0.503 82 N N -0.655 118.054 118.700 0.015 0.000 2.573 82 N HA -0.074 4.664 4.740 -0.003 0.000 0.187 82 N C 0.849 176.362 175.510 0.005 0.000 1.107 82 N CA 1.387 54.441 53.050 0.007 0.000 0.918 82 N CB 0.095 38.586 38.487 0.007 0.000 0.966 82 N HN 0.485 nan 8.380 nan 0.000 0.448 83 D N -1.902 118.503 120.400 0.007 0.000 2.342 83 D HA 0.201 4.839 4.640 -0.003 0.000 0.221 83 D C 1.185 177.487 176.300 0.004 0.000 1.101 83 D CA -0.019 53.984 54.000 0.005 0.000 0.837 83 D CB -0.572 40.232 40.800 0.006 0.000 0.938 83 D HN 0.253 nan 8.370 nan 0.000 0.508 84 G N 0.502 109.305 108.800 0.004 0.000 2.166 84 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.260 84 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.260 84 G C 0.231 175.133 174.900 0.003 0.000 0.986 84 G CA 0.282 45.384 45.100 0.003 0.000 0.683 84 G HN 0.500 nan 8.290 nan 0.000 0.527 85 R N 0.107 120.610 120.500 0.006 0.000 2.720 85 R HA 0.564 4.902 4.340 -0.003 0.000 0.272 85 R C -2.573 173.731 176.300 0.008 0.000 0.991 85 R CA -2.220 53.883 56.100 0.005 0.000 1.010 85 R CB 1.033 31.337 30.300 0.006 0.000 1.141 85 R HN 0.026 nan 8.270 nan 0.000 0.494 86 P HA -0.019 nan 4.420 nan 0.000 0.268 86 P C -0.645 176.663 177.300 0.013 0.000 1.208 86 P CA 0.132 63.236 63.100 0.007 0.000 0.777 86 P CB 0.735 32.437 31.700 0.003 0.000 0.875 87 T N 1.001 115.566 114.554 0.018 0.000 2.933 87 T HA 0.338 4.686 4.350 -0.003 0.000 0.305 87 T C -0.405 174.312 174.700 0.028 0.000 1.092 87 T CA -0.397 61.717 62.100 0.024 0.000 1.008 87 T CB 0.910 69.797 68.868 0.031 0.000 1.102 87 T HN 0.142 nan 8.240 nan 0.000 0.469 88 Q N 2.866 122.682 119.800 0.027 0.000 2.155 88 Q HA 0.453 4.791 4.340 -0.003 0.000 0.220 88 Q C -0.083 175.937 176.000 0.034 0.000 0.819 88 Q CA -0.091 55.730 55.803 0.029 0.000 1.032 88 Q CB 0.460 29.211 28.738 0.022 0.000 1.151 88 Q HN 0.589 nan 8.270 nan 0.000 0.487 89 L N 2.403 123.648 121.223 0.037 0.000 2.530 89 L HA 0.075 4.413 4.340 -0.003 0.000 0.273 89 L C -1.417 175.481 176.870 0.048 0.000 1.141 89 L CA -1.240 53.623 54.840 0.038 0.000 0.905 89 L CB 0.512 42.593 42.059 0.037 0.000 1.202 89 L HN 0.042 nan 8.230 nan 0.000 0.473 90 P HA -0.264 nan 4.420 nan 0.000 0.219 90 P C 1.058 178.394 177.300 0.060 0.000 1.158 90 P CA 2.044 65.175 63.100 0.051 0.000 0.895 90 P CB -0.028 31.695 31.700 0.038 0.000 0.792 91 N N -0.824 117.908 118.700 0.053 0.000 2.166 91 N HA -0.173 4.566 4.740 -0.003 0.000 0.186 91 N C 1.632 177.192 175.510 0.083 0.000 1.019 91 N CA 1.066 54.151 53.050 0.058 0.000 0.856 91 N CB -0.767 37.748 38.487 0.046 0.000 0.993 91 N HN 0.215 nan 8.380 nan 0.000 0.426 92 E N 0.313 120.563 120.200 0.082 0.000 2.072 92 E HA -0.067 4.281 4.350 -0.003 0.000 0.190 92 E C 2.075 178.753 176.600 0.131 0.000 0.982 92 E CA 0.955 57.415 56.400 0.100 0.000 0.803 92 E CB 0.072 29.817 29.700 0.076 0.000 0.755 92 E HN 0.193 nan 8.360 nan 0.000 0.453 93 V N 2.081 122.066 119.914 0.118 0.000 2.295 93 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 93 V C 1.718 177.933 176.094 0.202 0.000 1.049 93 V CA 1.931 64.320 62.300 0.148 0.000 1.024 93 V CB -0.429 31.462 31.823 0.114 0.000 0.648 93 V HN 0.195 nan 8.190 nan 0.000 0.447 94 D N 0.315 120.810 120.400 0.158 0.000 2.144 94 D HA -0.095 4.543 4.640 -0.003 0.000 0.199 94 D C 2.208 178.612 176.300 0.173 0.000 0.984 94 D CA 1.601 55.690 54.000 0.148 0.000 0.834 94 D CB -0.246 40.601 40.800 0.078 0.000 0.955 94 D HN 0.444 nan 8.370 nan 0.000 0.465 95 A N 0.702 123.636 122.820 0.190 0.000 1.930 95 A HA 0.044 4.363 4.320 -0.003 0.000 0.217 95 A C 2.232 180.074 177.584 0.429 0.000 1.175 95 A CA 1.925 54.112 52.037 0.251 0.000 0.627 95 A CB -0.388 18.753 19.000 0.235 0.000 0.815 95 A HN 0.236 nan 8.150 nan 0.000 0.443 96 A N -2.092 120.970 122.820 0.404 0.000 1.861 96 A HA 0.349 4.667 4.320 -0.003 0.000 0.212 96 A C 0.754 178.741 177.584 0.672 0.000 1.199 96 A CA 0.846 53.171 52.037 0.480 0.000 0.613 96 A CB -0.152 19.046 19.000 0.330 0.000 0.846 96 A HN 0.558 nan 8.150 nan 0.000 0.446 97 F N 0.941 121.137 119.950 0.410 0.000 2.660 97 F HA 0.427 4.951 4.527 -0.005 0.000 0.352 97 F C -2.850 173.198 175.800 0.413 0.000 1.257 97 F CA -2.903 55.395 58.000 0.496 0.000 1.200 97 F CB 1.456 40.614 39.000 0.263 0.000 1.473 97 F HN -0.033 nan 8.300 nan 0.000 0.561 98 P HA 0.149 nan 4.420 nan 0.000 0.271 98 P C 0.662 178.083 177.300 0.203 0.000 1.216 98 P CA 0.072 63.216 63.100 0.073 0.000 0.771 98 P CB 1.177 32.678 31.700 -0.331 0.000 0.864 99 L N 0.890 122.224 121.223 0.186 0.000 2.446 99 L HA 0.098 4.436 4.340 -0.003 0.000 0.219 99 L C 0.957 177.983 176.870 0.260 0.000 1.116 99 L CA 0.976 55.971 54.840 0.258 0.000 0.844 99 L CB -0.168 42.002 42.059 0.186 0.000 0.970 99 L HN 0.411 nan 8.230 nan 0.000 0.457 100 E N 0.072 120.278 120.200 0.011 0.000 2.244 100 E HA 0.293 4.641 4.350 -0.003 0.000 0.266 100 E C -0.505 175.620 176.600 -0.792 0.000 0.914 100 E CA -1.013 55.286 56.400 -0.169 0.000 0.794 100 E CB 1.752 31.354 29.700 -0.164 0.000 1.210 100 E HN -0.018 nan 8.360 nan 0.000 0.414 101 R N 2.715 122.556 120.500 -1.099 0.000 2.501 101 R HA -0.003 4.336 4.340 -0.003 0.000 0.319 101 R C -2.099 173.469 176.300 -1.220 0.000 0.913 101 R CA -0.535 54.573 56.100 -1.653 0.000 1.104 101 R CB -0.014 29.795 30.300 -0.818 0.000 0.901 101 R HN 0.224 nan 8.270 nan 0.000 0.407 102 P HA 0.111 nan 4.420 nan 0.000 0.280 102 P C -0.871 175.890 177.300 -0.898 0.000 1.272 102 P CA -0.438 61.883 63.100 -1.298 0.000 0.819 102 P CB 0.672 30.993 31.700 -2.299 0.000 1.122 103 D N -0.923 119.114 120.400 -0.606 0.000 2.434 103 D HA 0.007 4.645 4.640 -0.003 0.000 0.232 103 D C -0.602 175.632 176.300 -0.110 0.000 1.166 103 D CA -0.406 53.412 54.000 -0.304 0.000 0.830 103 D CB -0.486 40.200 40.800 -0.190 0.000 0.960 103 D HN 0.146 nan 8.370 nan 0.000 0.497 104 W N 1.680 122.843 121.300 -0.229 0.000 2.322 104 W HA 0.233 4.891 4.660 -0.003 0.000 0.328 104 W C 0.605 177.052 176.519 -0.120 0.000 1.395 104 W CA -0.773 56.483 57.345 -0.149 0.000 1.267 104 W CB -0.062 29.328 29.460 -0.117 0.000 1.259 104 W HN 0.012 nan 8.180 nan 0.000 0.560 105 D N 3.823 124.285 120.400 0.104 0.000 2.392 105 D HA 0.028 4.666 4.640 -0.003 0.000 0.228 105 D C 0.795 177.068 176.300 -0.044 0.000 1.074 105 D CA -0.602 53.353 54.000 -0.074 0.000 0.838 105 D CB 0.680 41.421 40.800 -0.098 0.000 1.067 105 D HN 0.365 nan 8.370 nan 0.000 0.511 106 Y N 1.537 121.875 120.300 0.064 0.000 2.569 106 Y HA -0.068 4.481 4.550 -0.002 0.000 0.293 106 Y C 1.895 177.823 175.900 0.047 0.000 1.144 106 Y CA 1.119 59.256 58.100 0.062 0.000 1.321 106 Y CB -1.097 37.409 38.460 0.076 0.000 0.982 106 Y HN 0.271 nan 8.280 nan 0.000 0.558 107 T N -2.088 112.434 114.554 -0.053 0.000 3.148 107 T HA 0.089 4.437 4.350 -0.003 0.000 0.253 107 T C 0.634 175.348 174.700 0.025 0.000 1.134 107 T CA 0.302 62.419 62.100 0.029 0.000 1.051 107 T CB -0.964 67.874 68.868 -0.050 0.000 0.959 107 T HN 0.469 nan 8.240 nan 0.000 0.525 108 T N -1.677 112.888 114.554 0.019 0.000 2.856 108 T HA 0.418 4.766 4.350 -0.003 0.000 0.283 108 T C 0.810 175.526 174.700 0.026 0.000 1.008 108 T CA -0.894 61.216 62.100 0.017 0.000 0.997 108 T CB 2.275 71.146 68.868 0.005 0.000 0.992 108 T HN 0.082 nan 8.240 nan 0.000 0.454 109 Q N 0.914 120.723 119.800 0.015 0.000 2.181 109 Q HA -0.158 4.180 4.340 -0.003 0.000 0.205 109 Q C 2.237 178.228 176.000 -0.014 0.000 0.980 109 Q CA 1.477 57.283 55.803 0.004 0.000 0.862 109 Q CB -0.008 28.729 28.738 -0.002 0.000 0.905 109 Q HN 0.690 nan 8.270 nan 0.000 0.429 110 R N -0.938 119.560 120.500 -0.005 0.000 2.073 110 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 110 R C 2.363 178.657 176.300 -0.010 0.000 1.134 110 R CA 1.232 57.330 56.100 -0.002 0.000 0.952 110 R CB -0.591 29.731 30.300 0.036 0.000 0.850 110 R HN 0.357 nan 8.270 nan 0.000 0.433 111 G N 1.001 109.807 108.800 0.010 0.000 2.418 111 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 111 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 111 G C 1.421 176.296 174.900 -0.042 0.000 1.158 111 G CA 0.453 45.556 45.100 0.005 0.000 0.771 111 G HN 0.239 nan 8.290 nan 0.000 0.545 112 R N 0.210 120.713 120.500 0.005 0.000 2.073 112 R HA -0.071 4.267 4.340 -0.003 0.000 0.234 112 R C 2.468 178.728 176.300 -0.067 0.000 1.134 112 R CA 1.391 57.496 56.100 0.008 0.000 0.952 112 R CB -0.328 29.992 30.300 0.034 0.000 0.850 112 R HN 0.251 nan 8.270 nan 0.000 0.433 113 N N 0.011 118.644 118.700 -0.111 0.000 2.120 113 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 113 N C 1.654 176.995 175.510 -0.283 0.000 1.024 113 N CA 1.146 54.094 53.050 -0.170 0.000 0.852 113 N CB -0.461 37.915 38.487 -0.185 0.000 1.003 113 N HN 0.325 nan 8.380 nan 0.000 0.424 114 H N -0.036 118.767 119.070 -0.446 0.000 2.387 114 H HA -0.041 4.513 4.556 -0.003 0.000 0.299 114 H C 1.766 176.645 175.328 -0.748 0.000 1.090 114 H CA 0.778 56.334 56.048 -0.820 0.000 1.332 114 H CB -0.134 28.577 29.762 -1.751 0.000 1.386 114 H HN 0.079 nan 8.280 nan 0.000 0.516 115 L N 0.332 121.332 121.223 -0.371 0.000 2.017 115 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 115 L C 2.696 179.609 176.870 0.072 0.000 1.073 115 L CA 0.971 55.789 54.840 -0.037 0.000 0.745 115 L CB -1.012 41.096 42.059 0.081 0.000 0.894 115 L HN 0.006 nan 8.230 nan 0.000 0.432 116 V N -0.473 119.444 119.914 0.005 0.000 2.252 116 V HA -0.310 3.808 4.120 -0.003 0.000 0.249 116 V C 2.487 178.614 176.094 0.054 0.000 1.056 116 V CA 1.825 64.142 62.300 0.029 0.000 1.022 116 V CB -0.705 31.112 31.823 -0.010 0.000 0.641 116 V HN 0.425 nan 8.190 nan 0.000 0.445 117 L N -0.678 120.555 121.223 0.018 0.000 2.046 117 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 117 L C 2.270 179.254 176.870 0.190 0.000 1.077 117 L CA 2.128 57.005 54.840 0.062 0.000 0.747 117 L CB -1.026 41.038 42.059 0.008 0.000 0.896 117 L HN 0.463 nan 8.230 nan 0.000 0.432 118 Y N 0.467 120.849 120.300 0.137 0.000 2.128 118 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 118 Y C 2.708 178.789 175.900 0.302 0.000 1.154 118 Y CA 2.095 60.380 58.100 0.309 0.000 1.149 118 Y CB -0.157 38.529 38.460 0.376 0.000 0.976 118 Y HN 0.164 nan 8.280 nan 0.000 0.505 119 R N -0.241 120.428 120.500 0.283 0.000 2.081 119 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 119 R C 2.296 178.641 176.300 0.074 0.000 1.131 119 R CA 1.847 58.044 56.100 0.162 0.000 0.960 119 R CB -0.403 29.992 30.300 0.159 0.000 0.856 119 R HN 0.512 nan 8.270 nan 0.000 0.436 120 Q N 0.484 120.328 119.800 0.073 0.000 2.084 120 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 120 Q C 2.192 178.196 176.000 0.007 0.000 0.978 120 Q CA 1.254 57.078 55.803 0.034 0.000 0.844 120 Q CB -0.074 28.683 28.738 0.032 0.000 0.898 120 Q HN 0.346 nan 8.270 nan 0.000 0.426 121 L N 0.233 121.471 121.223 0.026 0.000 2.156 121 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 121 L C 2.340 179.105 176.870 -0.175 0.000 1.095 121 L CA 0.508 55.311 54.840 -0.063 0.000 0.770 121 L CB -0.299 41.762 42.059 0.004 0.000 0.914 121 L HN 0.285 nan 8.230 nan 0.000 0.439 122 L N -0.326 120.863 121.223 -0.057 0.000 2.017 122 L HA -0.247 4.091 4.340 -0.003 0.000 0.208 122 L C 2.517 179.334 176.870 -0.089 0.000 1.073 122 L CA 1.239 56.039 54.840 -0.068 0.000 0.745 122 L CB -0.094 41.954 42.059 -0.019 0.000 0.894 122 L HN 0.198 nan 8.230 nan 0.000 0.432 123 L N 0.162 121.354 121.223 -0.052 0.000 2.046 123 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 123 L C 2.585 179.426 176.870 -0.048 0.000 1.077 123 L CA 2.082 56.898 54.840 -0.040 0.000 0.747 123 L CB -0.908 41.139 42.059 -0.020 0.000 0.896 123 L HN 0.283 nan 8.230 nan 0.000 0.432 124 A N -0.342 122.439 122.820 -0.065 0.000 1.908 124 A HA 0.056 4.375 4.320 -0.003 0.000 0.218 124 A C 1.692 179.226 177.584 -0.083 0.000 1.181 124 A CA 1.121 53.118 52.037 -0.067 0.000 0.627 124 A CB -1.727 17.226 19.000 -0.078 0.000 0.818 124 A HN 0.521 nan 8.150 nan 0.000 0.445 128 N N 1.507 120.221 118.700 0.025 0.000 2.250 128 N HA 0.017 4.755 4.740 -0.003 0.000 0.181 128 N C 1.559 177.093 175.510 0.041 0.000 1.017 128 N CA 1.447 54.505 53.050 0.014 0.000 0.866 128 N CB -0.092 38.386 38.487 -0.014 0.000 0.985 128 N HN 0.294 nan 8.380 nan 0.000 0.429 129 A N 0.654 123.528 122.820 0.090 0.000 1.969 129 A HA 0.070 4.388 4.320 -0.003 0.000 0.218 129 A C 2.328 180.014 177.584 0.170 0.000 1.169 129 A CA 1.664 53.792 52.037 0.151 0.000 0.635 129 A CB -1.034 18.088 19.000 0.204 0.000 0.810 129 A HN 0.334 nan 8.150 nan 0.000 0.445 130 G N -0.512 108.383 108.800 0.159 0.000 2.402 130 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.216 130 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.216 130 G C 1.236 176.084 174.900 -0.087 0.000 1.162 130 G CA 0.297 45.337 45.100 -0.100 0.000 0.777 130 G HN 0.478 nan 8.290 nan 0.000 0.539 131 R N 0.000 120.483 120.500 -0.028 0.000 2.786 131 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 131 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 131 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535