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_B 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 0.000 176.734 177.300 -0.943 0.000 1.155 1 P CA 0.000 62.328 63.100 -1.287 0.000 0.800 1 P CB 0.000 30.345 31.700 -2.258 0.000 0.726 2 L N 1.437 122.370 121.223 -0.483 0.000 2.365 2 L HA 0.800 5.141 4.340 0.003 0.000 0.273 2 L C 0.500 177.385 176.870 0.025 0.000 1.000 2 L CA -0.694 54.033 54.840 -0.190 0.000 0.819 2 L CB 2.244 44.187 42.059 -0.193 0.000 1.284 2 L HN 0.522 nan 8.230 nan 0.000 0.418 6 G N 1.380 110.184 108.800 0.008 0.000 3.181 6 G HA2 -0.338 3.623 3.960 0.003 0.000 0.322 6 G HA3 -0.338 3.623 3.960 0.003 0.000 0.322 6 G C 1.022 175.929 174.900 0.011 0.000 1.246 6 G CA 1.482 46.587 45.100 0.008 0.000 0.989 6 G HN 1.917 nan 8.290 nan 0.000 0.607 7 N N 1.711 120.420 118.700 0.016 0.000 2.238 7 N HA 0.457 5.199 4.740 0.003 0.000 0.235 7 N C 0.982 176.505 175.510 0.022 0.000 1.209 7 N CA 1.374 54.433 53.050 0.016 0.000 0.879 7 N CB 0.569 39.065 38.487 0.014 0.000 1.136 7 N HN 1.839 nan 8.380 nan 0.000 0.517 8 G N 0.169 108.985 108.800 0.027 0.000 2.507 8 G HA2 -0.167 3.794 3.960 0.003 0.000 0.205 8 G HA3 -0.167 3.794 3.960 0.003 0.000 0.205 8 G C -0.352 174.577 174.900 0.049 0.000 0.996 8 G CA -0.399 44.722 45.100 0.035 0.000 0.776 8 G HN 0.391 nan 8.290 nan 0.000 0.532 9 Q N 1.292 121.123 119.800 0.052 0.000 2.293 9 Q HA 0.610 4.952 4.340 0.003 0.000 0.263 9 Q C 0.298 176.350 176.000 0.087 0.000 1.002 9 Q CA -0.398 55.449 55.803 0.073 0.000 0.910 9 Q CB 0.582 29.360 28.738 0.066 0.000 1.185 9 Q HN 0.176 nan 8.270 nan 0.000 0.401 10 L N 3.904 125.198 121.223 0.119 0.000 2.426 10 L HA 0.268 4.610 4.340 0.003 0.000 0.271 10 L C -0.269 176.678 176.870 0.128 0.000 1.169 10 L CA 0.799 55.701 54.840 0.104 0.000 0.836 10 L CB 1.028 43.158 42.059 0.118 0.000 1.112 10 L HN 0.795 nan 8.230 nan 0.000 0.465 11 Q N 2.875 122.731 119.800 0.092 0.000 2.285 11 Q HA 0.255 4.597 4.340 0.003 0.000 0.269 11 Q C -1.873 174.228 176.000 0.169 0.000 1.030 11 Q CA -0.756 55.136 55.803 0.148 0.000 0.788 11 Q CB 1.621 30.434 28.738 0.125 0.000 1.266 11 Q HN 0.544 nan 8.270 nan 0.000 0.438 12 Y N 4.339 124.681 120.300 0.070 0.000 2.308 12 Y HA 0.573 5.125 4.550 0.003 0.000 0.329 12 Y C -1.473 174.552 175.900 0.208 0.000 1.111 12 Y CA -0.331 57.788 58.100 0.031 0.000 1.179 12 Y CB 0.827 39.282 38.460 -0.007 0.000 1.201 12 Y HN 0.704 nan 8.280 nan 0.000 0.483 13 W N 7.760 128.427 121.300 -1.055 0.000 3.274 13 W HA 0.711 5.372 4.660 0.003 0.000 0.327 13 W C -3.386 172.509 176.519 -1.039 0.000 1.172 13 W CA -2.720 54.167 57.345 -0.764 0.000 1.217 13 W CB 0.749 30.008 29.460 -0.336 0.000 1.376 13 W HN 0.383 nan 8.180 nan 0.000 0.507 14 P HA 0.160 nan 4.420 nan 0.000 0.272 14 P C -0.444 176.654 177.300 -0.337 0.000 1.223 14 P CA 0.121 62.995 63.100 -0.377 0.000 0.784 14 P CB 0.557 32.271 31.700 0.023 0.000 0.923 15 F N 0.066 119.869 119.950 -0.245 0.000 2.595 15 F HA -0.008 4.520 4.527 0.002 0.000 0.359 15 F C 1.735 177.494 175.800 -0.068 0.000 1.147 15 F CA 0.449 58.352 58.000 -0.161 0.000 1.341 15 F CB 0.278 39.189 39.000 -0.148 0.000 1.104 15 F HN 0.204 nan 8.300 nan 0.000 0.603 16 S N 1.444 117.269 115.700 0.207 0.000 2.565 16 S HA 0.075 4.547 4.470 0.003 0.000 0.276 16 S C 1.144 175.700 174.600 -0.074 0.000 1.326 16 S CA -0.328 57.918 58.200 0.077 0.000 1.045 16 S CB 0.985 64.227 63.200 0.071 0.000 0.918 16 S HN 0.745 nan 8.310 nan 0.000 0.505 17 S N 3.792 119.445 115.700 -0.078 0.000 2.423 17 S HA -0.073 4.398 4.470 0.003 0.000 0.231 17 S C 1.892 176.367 174.600 -0.207 0.000 1.014 17 S CA 1.184 59.261 58.200 -0.205 0.000 0.965 17 S CB -0.696 62.480 63.200 -0.039 0.000 0.785 17 S HN 0.646 nan 8.310 nan 0.000 0.495 18 S N 2.278 117.921 115.700 -0.095 0.000 2.370 18 S HA -0.121 4.350 4.470 0.003 0.000 0.226 18 S C 1.581 176.017 174.600 -0.273 0.000 1.033 18 S CA 1.494 59.641 58.200 -0.087 0.000 1.011 18 S CB -0.607 62.564 63.200 -0.049 0.000 0.852 18 S HN 0.574 nan 8.310 nan 0.000 0.457 19 D N 1.448 121.584 120.400 -0.439 0.000 2.084 19 D HA -0.036 4.605 4.640 0.003 0.000 0.194 19 D C 1.992 177.463 176.300 -1.382 0.000 0.990 19 D CA 0.831 54.251 54.000 -0.967 0.000 0.826 19 D CB -0.442 39.756 40.800 -1.003 0.000 0.971 19 D HN 0.290 nan 8.370 nan 0.000 0.453 20 L N -0.295 120.333 121.223 -0.992 0.000 2.042 20 L HA -0.213 4.129 4.340 0.003 0.000 0.210 20 L C 2.539 179.158 176.870 -0.418 0.000 1.076 20 L CA 1.259 55.669 54.840 -0.717 0.000 0.749 20 L CB -0.544 41.087 42.059 -0.713 0.000 0.893 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 Y N -0.594 119.560 120.300 -0.244 0.000 2.314 21 Y HA -0.140 4.411 4.550 0.002 0.000 0.293 21 Y C 2.552 178.383 175.900 -0.114 0.000 1.129 21 Y CA 0.317 58.338 58.100 -0.131 0.000 1.201 21 Y CB -0.151 38.249 38.460 -0.100 0.000 0.999 21 Y HN 0.251 nan 8.280 nan 0.000 0.541 22 N N -0.396 118.264 118.700 -0.067 0.000 2.084 22 N HA -0.195 4.546 4.740 0.003 0.000 0.190 22 N C 1.440 176.988 175.510 0.064 0.000 1.030 22 N CA 1.373 54.394 53.050 -0.049 0.000 0.849 22 N CB -0.628 37.775 38.487 -0.141 0.000 1.012 22 N HN 0.376 nan 8.380 nan 0.000 0.423 23 W N 1.984 123.272 121.300 -0.019 0.000 2.335 23 W HA -0.045 4.616 4.660 0.001 0.000 0.311 23 W C 2.280 178.790 176.519 -0.014 0.000 1.213 23 W CA 0.544 57.865 57.345 -0.040 0.000 1.274 23 W CB -1.076 28.319 29.460 -0.108 0.000 1.148 23 W HN 0.199 nan 8.180 nan 0.000 0.498 24 K N 0.341 120.867 120.400 0.210 0.000 2.026 24 K HA -0.190 4.131 4.320 0.003 0.000 0.208 24 K C 1.602 178.274 176.600 0.121 0.000 1.048 24 K CA 1.681 58.060 56.287 0.153 0.000 0.929 24 K CB -0.319 32.283 32.500 0.170 0.000 0.713 24 K HN -0.039 nan 8.250 nan 0.000 0.439 25 N N 1.076 119.843 118.700 0.112 0.000 2.396 25 N HA -0.082 4.660 4.740 0.003 0.000 0.180 25 N C 0.600 176.151 175.510 0.070 0.000 1.028 25 N CA 0.751 53.845 53.050 0.074 0.000 0.893 25 N CB -0.083 38.437 38.487 0.054 0.000 0.967 25 N HN 0.273 nan 8.380 nan 0.000 0.440 26 N N 0.798 119.553 118.700 0.093 0.000 2.251 26 N HA 0.106 4.848 4.740 0.003 0.000 0.217 26 N C -0.688 174.867 175.510 0.075 0.000 1.124 26 N CA 0.098 53.198 53.050 0.082 0.000 0.843 26 N CB 0.463 39.010 38.487 0.101 0.000 1.024 26 N HN 0.200 nan 8.380 nan 0.000 0.501 27 N N 0.762 119.505 118.700 0.073 0.000 2.329 27 N HA 0.379 5.120 4.740 0.003 0.000 0.282 27 N C -2.750 172.791 175.510 0.050 0.000 1.198 27 N CA -0.823 52.262 53.050 0.058 0.000 0.790 27 N CB 2.659 41.184 38.487 0.064 0.000 1.579 27 N HN -0.100 nan 8.380 nan 0.000 0.475 28 P HA 0.103 nan 4.420 nan 0.000 0.274 28 P C 0.038 177.367 177.300 0.049 0.000 1.256 28 P CA -0.269 62.850 63.100 0.031 0.000 0.795 28 P CB 0.282 31.989 31.700 0.011 0.000 1.038 29 S N -0.027 115.703 115.700 0.049 0.000 2.580 29 S HA 0.025 4.497 4.470 0.003 0.000 0.266 29 S C 1.009 175.671 174.600 0.104 0.000 1.354 29 S CA -0.370 57.880 58.200 0.083 0.000 1.008 29 S CB -0.216 63.026 63.200 0.070 0.000 0.898 29 S HN 0.392 nan 8.310 nan 0.000 0.555 30 F N 2.105 122.052 119.950 -0.004 0.000 2.134 30 F HA -0.059 4.469 4.527 0.002 0.000 0.299 30 F C 2.526 178.320 175.800 -0.010 0.000 1.097 30 F CA 2.112 60.105 58.000 -0.011 0.000 1.264 30 F CB -0.903 38.089 39.000 -0.013 0.000 1.001 30 F HN 0.640 nan 8.300 nan 0.000 0.479 31 S N -0.024 115.702 115.700 0.044 0.000 2.382 31 S HA -0.188 4.283 4.470 0.003 0.000 0.228 31 S C 1.820 176.362 174.600 -0.097 0.000 1.027 31 S CA 1.512 59.680 58.200 -0.054 0.000 0.991 31 S CB -0.370 62.851 63.200 0.035 0.000 0.823 31 S HN 0.528 nan 8.310 nan 0.000 0.469 32 E N 0.253 120.419 120.200 -0.057 0.000 2.072 32 E HA -0.039 4.312 4.350 0.003 0.000 0.190 32 E C 0.189 176.738 176.600 -0.086 0.000 0.982 32 E CA 0.826 57.194 56.400 -0.054 0.000 0.803 32 E CB 0.191 29.878 29.700 -0.022 0.000 0.755 32 E HN 0.171 nan 8.360 nan 0.000 0.453 33 D N -1.346 118.987 120.400 -0.112 0.000 2.411 33 D HA 0.104 4.745 4.640 0.003 0.000 0.239 33 D C -2.316 173.877 176.300 -0.179 0.000 1.307 33 D CA -1.753 52.173 54.000 -0.122 0.000 0.930 33 D CB 1.064 41.826 40.800 -0.063 0.000 1.395 33 D HN -0.237 nan 8.370 nan 0.000 0.536 34 P HA 0.003 nan 4.420 nan 0.000 0.218 34 P C 1.471 178.660 177.300 -0.184 0.000 1.149 34 P CA 0.939 63.707 63.100 -0.554 0.000 0.817 34 P CB 0.332 31.577 31.700 -0.759 0.000 0.785 35 G N 0.234 108.960 108.800 -0.124 0.000 2.432 35 G HA2 -0.228 3.734 3.960 0.003 0.000 0.219 35 G HA3 -0.228 3.734 3.960 0.003 0.000 0.219 35 G C 1.548 176.436 174.900 -0.020 0.000 1.135 35 G CA 0.708 45.778 45.100 -0.052 0.000 0.767 35 G HN 0.188 nan 8.290 nan 0.000 0.550 36 K N 0.345 120.733 120.400 -0.019 0.000 1.984 36 K HA 0.114 4.435 4.320 0.003 0.000 0.209 36 K C 2.513 179.119 176.600 0.009 0.000 1.046 36 K CA 0.550 56.834 56.287 -0.005 0.000 0.934 36 K CB -0.948 31.552 32.500 -0.000 0.000 0.717 36 K HN 0.319 nan 8.250 nan 0.000 0.438 37 L N 1.197 122.453 121.223 0.055 0.000 2.141 37 L HA -0.143 4.199 4.340 0.003 0.000 0.209 37 L C 2.367 179.271 176.870 0.057 0.000 1.094 37 L CA 1.070 55.950 54.840 0.067 0.000 0.763 37 L CB -0.592 41.560 42.059 0.156 0.000 0.908 37 L HN 0.234 nan 8.230 nan 0.000 0.437 38 T N -0.135 114.488 114.554 0.115 0.000 2.708 38 T HA -0.190 4.161 4.350 0.003 0.000 0.266 38 T C 2.001 176.703 174.700 0.002 0.000 1.037 38 T CA 1.426 63.579 62.100 0.088 0.000 1.146 38 T CB -0.203 68.736 68.868 0.118 0.000 0.865 38 T HN 0.462 nan 8.240 nan 0.000 0.435 39 A N 0.983 123.795 122.820 -0.013 0.000 1.902 39 A HA -0.001 4.320 4.320 0.003 0.000 0.217 39 A C 2.297 179.831 177.584 -0.083 0.000 1.181 39 A CA 1.370 53.383 52.037 -0.038 0.000 0.623 39 A CB -0.858 18.123 19.000 -0.032 0.000 0.818 39 A HN 0.496 nan 8.150 nan 0.000 0.443 40 L N -0.459 120.695 121.223 -0.116 0.000 2.005 40 L HA -0.126 4.216 4.340 0.003 0.000 0.207 40 L C 2.395 179.083 176.870 -0.302 0.000 1.072 40 L CA 1.666 56.365 54.840 -0.235 0.000 0.744 40 L CB -0.258 41.638 42.059 -0.273 0.000 0.895 40 L HN 0.426 nan 8.230 nan 0.000 0.433 41 I N -0.110 120.322 120.570 -0.230 0.000 2.208 41 I HA -0.327 3.845 4.170 0.003 0.000 0.245 41 I C 2.551 178.584 176.117 -0.139 0.000 1.097 41 I CA 1.691 62.863 61.300 -0.213 0.000 1.363 41 I CB -0.452 37.462 38.000 -0.143 0.000 1.051 41 I HN 0.449 nan 8.210 nan 0.000 0.413 42 E N 0.596 120.742 120.200 -0.090 0.000 2.058 42 E HA -0.286 4.065 4.350 0.003 0.000 0.194 42 E C 2.285 178.855 176.600 -0.050 0.000 0.997 42 E CA 1.817 58.187 56.400 -0.050 0.000 0.801 42 E CB -0.031 29.649 29.700 -0.032 0.000 0.746 42 E HN 0.338 nan 8.360 nan 0.000 0.450 43 S N -0.556 115.096 115.700 -0.080 0.000 2.356 43 S HA -0.135 4.337 4.470 0.003 0.000 0.223 43 S C 2.039 176.618 174.600 -0.035 0.000 1.032 43 S CA 1.339 59.504 58.200 -0.057 0.000 1.005 43 S CB -0.252 62.899 63.200 -0.081 0.000 0.867 43 S HN 0.257 nan 8.310 nan 0.000 0.449 44 V N 2.425 122.257 119.914 -0.136 0.000 2.392 44 V HA -0.160 3.962 4.120 0.003 0.000 0.249 44 V C 2.339 178.468 176.094 0.059 0.000 1.059 44 V CA 1.725 63.966 62.300 -0.098 0.000 1.051 44 V CB -0.781 30.746 31.823 -0.494 0.000 0.658 44 V HN 0.484 nan 8.190 nan 0.000 0.455 45 L N -0.477 120.755 121.223 0.016 0.000 2.127 45 L HA -0.203 4.139 4.340 0.003 0.000 0.211 45 L C 2.529 179.445 176.870 0.077 0.000 1.089 45 L CA 1.929 56.806 54.840 0.062 0.000 0.757 45 L CB -0.868 41.217 42.059 0.044 0.000 0.899 45 L HN 0.349 nan 8.230 nan 0.000 0.434 46 T N -1.507 113.086 114.554 0.065 0.000 2.852 46 T HA -0.105 4.246 4.350 0.003 0.000 0.256 46 T C 1.953 176.704 174.700 0.085 0.000 1.038 46 T CA 1.680 63.819 62.100 0.064 0.000 1.141 46 T CB -0.103 68.791 68.868 0.043 0.000 0.869 46 T HN 0.531 nan 8.240 nan 0.000 0.439 47 T N -0.339 114.293 114.554 0.129 0.000 2.904 47 T HA -0.081 4.270 4.350 0.003 0.000 0.267 47 T C 1.491 176.233 174.700 0.069 0.000 1.059 47 T CA 1.151 63.321 62.100 0.116 0.000 1.137 47 T CB -0.417 68.541 68.868 0.150 0.000 0.879 47 T HN 0.413 nan 8.240 nan 0.000 0.467 48 H N 1.155 120.267 119.070 0.070 0.000 2.551 48 H HA 0.389 4.947 4.556 0.002 0.000 0.271 48 H C 0.476 175.728 175.328 -0.126 0.000 0.984 48 H CA -0.301 55.745 56.048 -0.003 0.000 1.164 48 H CB -0.181 29.627 29.762 0.077 0.000 1.437 48 H HN 0.419 nan 8.280 nan 0.000 0.550 49 Q N 0.852 120.687 119.800 0.058 0.000 2.417 49 Q HA -0.144 4.197 4.340 0.003 0.000 0.350 49 Q C -2.310 173.667 176.000 -0.039 0.000 1.364 49 Q CA -0.093 55.717 55.803 0.012 0.000 1.024 49 Q CB -1.059 27.673 28.738 -0.010 0.000 1.235 49 Q HN 0.448 nan 8.270 nan 0.000 0.388 50 P HA -0.042 nan 4.420 nan 0.000 0.271 50 P C 0.462 177.791 177.300 0.048 0.000 1.216 50 P CA 0.289 63.358 63.100 -0.051 0.000 0.776 50 P CB 0.845 32.588 31.700 0.072 0.000 0.881 51 T N -0.725 113.863 114.554 0.057 0.000 2.698 51 T HA 0.006 4.358 4.350 0.003 0.000 0.295 51 T C 0.980 175.775 174.700 0.160 0.000 1.007 51 T CA -0.393 61.792 62.100 0.141 0.000 0.980 51 T CB 0.061 69.001 68.868 0.120 0.000 1.036 51 T HN 0.522 nan 8.240 nan 0.000 0.526 52 W N 0.659 121.926 121.300 -0.056 0.000 2.355 52 W HA -0.096 4.566 4.660 0.003 0.000 0.309 52 W C 1.864 178.281 176.519 -0.170 0.000 1.206 52 W CA 1.758 58.940 57.345 -0.272 0.000 1.284 52 W CB -0.354 28.766 29.460 -0.568 0.000 1.145 52 W HN 0.738 nan 8.180 nan 0.000 0.502 53 D N 0.270 120.813 120.400 0.239 0.000 2.123 53 D HA -0.215 4.426 4.640 0.003 0.000 0.196 53 D C 1.576 177.883 176.300 0.012 0.000 0.992 53 D CA 1.875 55.946 54.000 0.119 0.000 0.833 53 D CB -0.636 40.245 40.800 0.134 0.000 0.954 53 D HN 0.227 nan 8.370 nan 0.000 0.455 54 D N 0.313 120.751 120.400 0.063 0.000 2.123 54 D HA -0.115 4.526 4.640 0.003 0.000 0.196 54 D C 2.275 178.674 176.300 0.165 0.000 0.992 54 D CA 0.550 54.620 54.000 0.116 0.000 0.833 54 D CB -0.536 40.250 40.800 -0.024 0.000 0.954 54 D HN 0.217 nan 8.370 nan 0.000 0.455 55 C N 1.020 120.346 119.300 0.044 0.000 2.429 55 C HA -0.105 4.356 4.460 0.003 0.000 0.277 55 C C 2.610 177.538 174.990 -0.103 0.000 1.262 55 C CA 0.408 59.438 59.018 0.019 0.000 1.733 55 C CB -0.623 27.160 27.740 0.072 0.000 2.010 55 C HN 0.363 nan 8.230 nan 0.000 0.483 56 Q N 0.385 120.017 119.800 -0.281 0.000 2.124 56 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 56 Q C 1.996 177.921 176.000 -0.125 0.000 0.977 56 Q CA 1.348 56.976 55.803 -0.293 0.000 0.850 56 Q CB -0.743 27.732 28.738 -0.437 0.000 0.901 56 Q HN 0.767 nan 8.270 nan 0.000 0.429 57 Q N -0.032 119.739 119.800 -0.047 0.000 2.119 57 Q HA -0.129 4.213 4.340 0.003 0.000 0.201 57 Q C 1.999 177.976 176.000 -0.038 0.000 0.972 57 Q CA 0.709 56.512 55.803 0.001 0.000 0.847 57 Q CB 0.005 28.802 28.738 0.098 0.000 0.903 57 Q HN 0.252 nan 8.270 nan 0.000 0.433 58 L N 0.456 121.667 121.223 -0.019 0.000 2.017 58 L HA -0.153 4.188 4.340 0.003 0.000 0.208 58 L C 1.982 178.788 176.870 -0.108 0.000 1.073 58 L CA 1.647 56.413 54.840 -0.124 0.000 0.745 58 L CB -0.508 41.511 42.059 -0.067 0.000 0.894 58 L HN 0.291 nan 8.230 nan 0.000 0.432 59 L N -0.948 120.221 121.223 -0.090 0.000 2.056 59 L HA -0.099 4.243 4.340 0.003 0.000 0.207 59 L C 2.497 179.313 176.870 -0.089 0.000 1.078 59 L CA 1.215 55.992 54.840 -0.106 0.000 0.749 59 L CB -1.410 40.584 42.059 -0.109 0.000 0.901 59 L HN 0.451 nan 8.230 nan 0.000 0.433 60 G N -0.911 107.844 108.800 -0.075 0.000 2.448 60 G HA2 -0.196 3.765 3.960 0.003 0.000 0.219 60 G HA3 -0.196 3.765 3.960 0.003 0.000 0.219 60 G C 1.565 176.446 174.900 -0.032 0.000 1.127 60 G CA 1.256 46.326 45.100 -0.049 0.000 0.766 60 G HN 0.301 nan 8.290 nan 0.000 0.552 61 T N 0.737 115.260 114.554 -0.051 0.000 2.976 61 T HA 0.134 4.485 4.350 0.003 0.000 0.257 61 T C 2.222 176.920 174.700 -0.003 0.000 1.051 61 T CA 0.405 62.484 62.100 -0.034 0.000 1.141 61 T CB -0.005 68.785 68.868 -0.130 0.000 0.881 61 T HN 0.162 nan 8.240 nan 0.000 0.461 62 L N 0.014 121.221 121.223 -0.028 0.000 2.513 62 L HA 0.384 4.725 4.340 0.003 0.000 0.222 62 L C 0.216 177.083 176.870 -0.005 0.000 1.096 62 L CA 0.299 55.138 54.840 -0.001 0.000 0.857 62 L CB 0.043 42.093 42.059 -0.014 0.000 1.026 62 L HN 0.118 nan 8.230 nan 0.000 0.469 63 L N -0.589 120.609 121.223 -0.042 0.000 2.354 63 L HA 0.418 4.760 4.340 0.003 0.000 0.269 63 L C 0.464 177.322 176.870 -0.020 0.000 1.005 63 L CA -0.727 54.082 54.840 -0.052 0.000 0.819 63 L CB 2.015 43.974 42.059 -0.166 0.000 1.311 63 L HN 0.011 nan 8.230 nan 0.000 0.423 64 T N -1.735 112.824 114.554 0.007 0.000 2.726 64 T HA 0.126 4.477 4.350 0.003 0.000 0.294 64 T C 1.339 176.038 174.700 -0.002 0.000 1.013 64 T CA 0.040 62.148 62.100 0.014 0.000 0.996 64 T CB 1.118 70.005 68.868 0.032 0.000 1.016 64 T HN 0.735 nan 8.240 nan 0.000 0.529 65 G N 0.196 108.999 108.800 0.004 0.000 2.440 65 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 65 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 65 G C 1.262 176.164 174.900 0.003 0.000 1.154 65 G CA 0.895 45.995 45.100 0.001 0.000 0.767 65 G HN 0.890 nan 8.290 nan 0.000 0.552 66 E N 0.647 120.856 120.200 0.014 0.000 2.047 66 E HA -0.056 4.296 4.350 0.003 0.000 0.191 66 E C 2.354 178.967 176.600 0.022 0.000 0.987 66 E CA 1.218 57.631 56.400 0.022 0.000 0.799 66 E CB -0.180 29.539 29.700 0.032 0.000 0.752 66 E HN 0.551 nan 8.360 nan 0.000 0.449 67 E N 1.166 121.380 120.200 0.025 0.000 2.051 67 E HA -0.212 4.140 4.350 0.003 0.000 0.192 67 E C 2.082 178.623 176.600 -0.099 0.000 0.991 67 E CA 1.104 57.512 56.400 0.013 0.000 0.799 67 E CB -0.083 29.642 29.700 0.041 0.000 0.748 67 E HN 0.108 nan 8.360 nan 0.000 0.449 68 K N 0.928 121.267 120.400 -0.102 0.000 2.063 68 K HA -0.279 4.043 4.320 0.003 0.000 0.208 68 K C 2.248 178.811 176.600 -0.060 0.000 1.048 68 K CA 1.563 57.782 56.287 -0.113 0.000 0.928 68 K CB 0.027 32.479 32.500 -0.080 0.000 0.713 68 K HN -0.072 nan 8.250 nan 0.000 0.442 69 Q N 0.590 120.375 119.800 -0.024 0.000 2.124 69 Q HA -0.104 4.237 4.340 0.003 0.000 0.202 69 Q C 2.022 178.021 176.000 -0.002 0.000 0.977 69 Q CA 1.546 57.350 55.803 0.002 0.000 0.850 69 Q CB -0.027 28.720 28.738 0.014 0.000 0.901 69 Q HN 0.263 nan 8.270 nan 0.000 0.429 70 R N -1.062 119.434 120.500 -0.007 0.000 2.073 70 R HA -0.108 4.234 4.340 0.003 0.000 0.234 70 R C 2.001 178.286 176.300 -0.026 0.000 1.134 70 R CA 1.397 57.499 56.100 0.003 0.000 0.952 70 R CB -0.215 30.110 30.300 0.042 0.000 0.850 70 R HN 0.157 nan 8.270 nan 0.000 0.433 71 V N 1.311 121.182 119.914 -0.071 0.000 2.295 71 V HA -0.267 3.855 4.120 0.003 0.000 0.246 71 V C 2.272 178.297 176.094 -0.115 0.000 1.049 71 V CA 1.779 64.010 62.300 -0.114 0.000 1.024 71 V CB -0.384 31.317 31.823 -0.204 0.000 0.648 71 V HN 0.344 nan 8.190 nan 0.000 0.447 72 L N -0.895 120.299 121.223 -0.047 0.000 2.093 72 L HA -0.154 4.188 4.340 0.003 0.000 0.208 72 L C 2.411 179.239 176.870 -0.070 0.000 1.085 72 L CA 1.278 56.127 54.840 0.016 0.000 0.755 72 L CB -0.621 41.547 42.059 0.183 0.000 0.904 72 L HN 0.293 nan 8.230 nan 0.000 0.435 73 L N -0.446 120.756 121.223 -0.035 0.000 2.012 73 L HA -0.198 4.144 4.340 0.003 0.000 0.210 73 L C 2.803 179.617 176.870 -0.092 0.000 1.073 73 L CA 1.211 56.029 54.840 -0.036 0.000 0.748 73 L CB -0.579 41.474 42.059 -0.010 0.000 0.891 73 L HN 0.312 nan 8.230 nan 0.000 0.431 74 E N 0.211 120.345 120.200 -0.110 0.000 2.106 74 E HA -0.155 4.197 4.350 0.003 0.000 0.192 74 E C 2.305 178.773 176.600 -0.219 0.000 0.984 74 E CA 1.247 57.574 56.400 -0.122 0.000 0.806 74 E CB -0.231 29.420 29.700 -0.081 0.000 0.750 74 E HN 0.448 nan 8.360 nan 0.000 0.458 75 A N 1.652 124.242 122.820 -0.383 0.000 1.883 75 A HA -0.227 4.095 4.320 0.003 0.000 0.217 75 A C 2.224 179.449 177.584 -0.598 0.000 1.186 75 A CA 1.751 53.383 52.037 -0.675 0.000 0.624 75 A CB -0.510 17.610 19.000 -1.467 0.000 0.822 75 A HN 0.112 nan 8.150 nan 0.000 0.444 76 R N -0.542 119.672 120.500 -0.477 0.000 2.115 76 R HA -0.041 4.300 4.340 0.003 0.000 0.230 76 R C 1.969 178.215 176.300 -0.090 0.000 1.111 76 R CA 1.428 57.419 56.100 -0.182 0.000 0.976 76 R CB -0.180 30.108 30.300 -0.020 0.000 0.870 76 R HN 0.478 nan 8.270 nan 0.000 0.445 77 K N -0.279 120.061 120.400 -0.100 0.000 2.442 77 K HA -0.003 4.318 4.320 0.003 0.000 0.198 77 K C 1.151 177.718 176.600 -0.056 0.000 1.042 77 K CA 0.914 57.167 56.287 -0.056 0.000 0.958 77 K CB 0.337 32.806 32.500 -0.051 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 A N 0.872 123.638 122.820 -0.090 0.000 2.465 78 A HA 0.158 4.480 4.320 0.003 0.000 0.255 78 A C 0.299 177.858 177.584 -0.041 0.000 1.274 78 A CA -0.367 51.629 52.037 -0.069 0.000 0.920 78 A CB 0.363 19.307 19.000 -0.093 0.000 1.033 78 A HN -0.049 nan 8.150 nan 0.000 0.516 79 V N 1.105 121.008 119.914 -0.019 0.000 2.715 79 V HA 0.197 4.319 4.120 0.003 0.000 0.299 79 V C 0.574 176.684 176.094 0.026 0.000 1.054 79 V CA 0.228 62.546 62.300 0.029 0.000 1.077 79 V CB 0.559 32.425 31.823 0.073 0.000 0.972 79 V HN 0.589 nan 8.190 nan 0.000 0.484 80 R N 2.013 122.533 120.500 0.033 0.000 2.854 80 R HA 0.647 4.988 4.340 0.003 0.000 0.271 80 R C 0.373 176.692 176.300 0.031 0.000 0.996 80 R CA -0.495 55.619 56.100 0.024 0.000 0.961 80 R CB 1.744 32.051 30.300 0.013 0.000 1.182 80 R HN 0.861 nan 8.270 nan 0.000 0.479 81 G N 0.169 108.983 108.800 0.024 0.000 2.588 81 G HA2 -0.041 3.921 3.960 0.003 0.000 0.278 81 G HA3 -0.041 3.921 3.960 0.003 0.000 0.278 81 G C 0.419 175.327 174.900 0.013 0.000 1.307 81 G CA -0.496 44.618 45.100 0.024 0.000 1.016 81 G HN 0.769 nan 8.290 nan 0.000 0.503 82 N N -0.101 118.604 118.700 0.009 0.000 2.309 82 N HA -0.087 4.655 4.740 0.003 0.000 0.182 82 N C 1.176 176.684 175.510 -0.004 0.000 1.018 82 N CA 1.485 54.533 53.050 -0.003 0.000 0.876 82 N CB -0.069 38.415 38.487 -0.006 0.000 0.972 82 N HN 0.527 nan 8.380 nan 0.000 0.434 83 D N -1.255 119.145 120.400 0.001 0.000 2.349 83 D HA 0.142 4.784 4.640 0.003 0.000 0.224 83 D C 1.314 177.614 176.300 0.000 0.000 1.029 83 D CA 0.424 54.425 54.000 0.000 0.000 0.879 83 D CB -0.508 40.293 40.800 0.002 0.000 0.906 83 D HN 0.381 nan 8.370 nan 0.000 0.528 84 G N 0.111 108.911 108.800 0.001 0.000 2.176 84 G HA2 -0.313 3.648 3.960 0.003 0.000 0.253 84 G HA3 -0.313 3.648 3.960 0.003 0.000 0.253 84 G C 0.280 175.181 174.900 0.003 0.000 0.979 84 G CA -0.101 44.999 45.100 0.000 0.000 0.641 84 G HN 0.465 nan 8.290 nan 0.000 0.530 85 R N 1.032 121.535 120.500 0.005 0.000 2.410 85 R HA 0.463 4.804 4.340 0.003 0.000 0.288 85 R C -2.472 173.833 176.300 0.008 0.000 1.051 85 R CA -1.798 54.305 56.100 0.006 0.000 1.021 85 R CB 0.709 31.012 30.300 0.006 0.000 1.032 85 R HN 0.088 nan 8.270 nan 0.000 0.481 86 P HA -0.021 nan 4.420 nan 0.000 0.266 86 P C -0.529 176.779 177.300 0.013 0.000 1.195 86 P CA 0.235 63.340 63.100 0.008 0.000 0.768 86 P CB 0.869 32.571 31.700 0.003 0.000 0.838 87 T N 1.738 116.302 114.554 0.018 0.000 2.894 87 T HA 0.294 4.645 4.350 0.003 0.000 0.309 87 T C -0.657 174.059 174.700 0.027 0.000 1.208 87 T CA -0.455 61.659 62.100 0.024 0.000 1.016 87 T CB 0.924 69.811 68.868 0.030 0.000 1.192 87 T HN 0.162 nan 8.240 nan 0.000 0.491 88 Q N 2.844 122.660 119.800 0.027 0.000 2.084 88 Q HA 0.309 4.650 4.340 0.003 0.000 0.230 88 Q C -0.204 175.818 176.000 0.036 0.000 0.806 88 Q CA -0.127 55.695 55.803 0.031 0.000 1.083 88 Q CB 0.620 29.371 28.738 0.022 0.000 1.208 88 Q HN 0.626 nan 8.270 nan 0.000 0.462 89 L N 2.366 123.612 121.223 0.038 0.000 2.462 89 L HA 0.038 4.379 4.340 0.003 0.000 0.272 89 L C -1.166 175.734 176.870 0.050 0.000 1.166 89 L CA -1.065 53.799 54.840 0.039 0.000 0.880 89 L CB 0.234 42.315 42.059 0.037 0.000 1.142 89 L HN -0.103 nan 8.230 nan 0.000 0.473 90 P HA -0.209 nan 4.420 nan 0.000 0.216 90 P C 1.008 178.347 177.300 0.064 0.000 1.153 90 P CA 1.749 64.881 63.100 0.054 0.000 0.858 90 P CB -0.029 31.696 31.700 0.042 0.000 0.789 91 N N -0.463 118.271 118.700 0.057 0.000 2.244 91 N HA -0.161 4.580 4.740 0.003 0.000 0.183 91 N C 1.600 177.162 175.510 0.086 0.000 1.016 91 N CA 1.001 54.088 53.050 0.062 0.000 0.866 91 N CB -0.776 37.741 38.487 0.049 0.000 0.980 91 N HN 0.168 nan 8.380 nan 0.000 0.430 92 E N 0.183 120.434 120.200 0.086 0.000 2.112 92 E HA -0.050 4.302 4.350 0.003 0.000 0.190 92 E C 1.962 178.645 176.600 0.138 0.000 0.979 92 E CA 0.689 57.151 56.400 0.104 0.000 0.814 92 E CB 0.131 29.879 29.700 0.080 0.000 0.762 92 E HN 0.195 nan 8.360 nan 0.000 0.460 93 V N 1.880 121.870 119.914 0.127 0.000 2.261 93 V HA -0.252 3.869 4.120 0.003 0.000 0.246 93 V C 1.650 177.875 176.094 0.218 0.000 1.047 93 V CA 2.015 64.412 62.300 0.162 0.000 1.015 93 V CB -0.393 31.506 31.823 0.126 0.000 0.642 93 V HN 0.188 nan 8.190 nan 0.000 0.446 94 D N 0.270 120.772 120.400 0.170 0.000 2.144 94 D HA -0.115 4.526 4.640 0.003 0.000 0.199 94 D C 2.169 178.579 176.300 0.183 0.000 0.984 94 D CA 1.599 55.696 54.000 0.160 0.000 0.834 94 D CB -0.313 40.542 40.800 0.092 0.000 0.955 94 D HN 0.436 nan 8.370 nan 0.000 0.465 95 A N 0.502 123.439 122.820 0.195 0.000 1.930 95 A HA 0.054 4.375 4.320 0.003 0.000 0.217 95 A C 2.220 180.057 177.584 0.421 0.000 1.175 95 A CA 1.954 54.143 52.037 0.252 0.000 0.627 95 A CB -0.458 18.684 19.000 0.237 0.000 0.815 95 A HN 0.236 nan 8.150 nan 0.000 0.443 96 A N -2.490 120.569 122.820 0.398 0.000 1.935 96 A HA 0.358 4.680 4.320 0.003 0.000 0.214 96 A C 0.801 178.775 177.584 0.650 0.000 1.178 96 A CA 0.808 53.127 52.037 0.471 0.000 0.640 96 A CB -0.117 19.075 19.000 0.320 0.000 0.825 96 A HN 0.565 nan 8.150 nan 0.000 0.447 97 F N 1.327 121.527 119.950 0.417 0.000 2.584 97 F HA 0.351 4.880 4.527 0.002 0.000 0.328 97 F C -2.643 173.426 175.800 0.447 0.000 1.407 97 F CA -2.795 55.505 58.000 0.502 0.000 1.145 97 F CB 1.516 40.673 39.000 0.261 0.000 1.440 97 F HN -0.013 nan 8.300 nan 0.000 0.580 98 P HA 0.067 nan 4.420 nan 0.000 0.268 98 P C 0.678 178.122 177.300 0.240 0.000 1.205 98 P CA 0.126 63.297 63.100 0.118 0.000 0.771 98 P CB 1.543 33.096 31.700 -0.244 0.000 0.858 99 L N 0.786 122.136 121.223 0.212 0.000 2.446 99 L HA 0.111 4.452 4.340 0.003 0.000 0.219 99 L C 1.243 178.284 176.870 0.284 0.000 1.116 99 L CA 0.856 55.864 54.840 0.278 0.000 0.844 99 L CB -0.137 42.040 42.059 0.197 0.000 0.970 99 L HN 0.410 nan 8.230 nan 0.000 0.457 100 E N 0.137 120.361 120.200 0.040 0.000 2.221 100 E HA 0.281 4.633 4.350 0.003 0.000 0.268 100 E C -0.424 175.729 176.600 -0.745 0.000 0.933 100 E CA -0.926 55.386 56.400 -0.147 0.000 0.809 100 E CB 1.849 31.460 29.700 -0.148 0.000 1.190 100 E HN -0.007 nan 8.360 nan 0.000 0.406 101 R N 2.805 122.728 120.500 -0.962 0.000 2.486 101 R HA 0.022 4.364 4.340 0.003 0.000 0.303 101 R C -2.059 173.521 176.300 -1.200 0.000 0.958 101 R CA -0.658 54.509 56.100 -1.556 0.000 1.077 101 R CB 0.096 29.939 30.300 -0.762 0.000 0.921 101 R HN 0.255 nan 8.270 nan 0.000 0.406 102 P HA 0.144 nan 4.420 nan 0.000 0.280 102 P C -0.954 175.800 177.300 -0.910 0.000 1.272 102 P CA -0.463 61.862 63.100 -1.290 0.000 0.819 102 P CB 0.765 31.114 31.700 -2.252 0.000 1.122 103 D N -1.309 118.730 120.400 -0.600 0.000 2.491 103 D HA 0.032 4.674 4.640 0.003 0.000 0.228 103 D C -0.471 175.770 176.300 -0.100 0.000 1.183 103 D CA -0.489 53.330 54.000 -0.302 0.000 0.827 103 D CB -0.521 40.162 40.800 -0.194 0.000 0.989 103 D HN 0.141 nan 8.370 nan 0.000 0.494 104 W N 1.649 122.817 121.300 -0.221 0.000 2.295 104 W HA 0.220 4.881 4.660 0.002 0.000 0.335 104 W C 0.584 177.040 176.519 -0.105 0.000 1.351 104 W CA -0.530 56.732 57.345 -0.138 0.000 1.273 104 W CB -0.095 29.301 29.460 -0.106 0.000 1.214 104 W HN 0.014 nan 8.180 nan 0.000 0.563 105 D N 3.624 124.095 120.400 0.119 0.000 2.414 105 D HA 0.063 4.705 4.640 0.003 0.000 0.232 105 D C 0.581 176.863 176.300 -0.031 0.000 1.070 105 D CA -0.698 53.266 54.000 -0.060 0.000 0.839 105 D CB 0.611 41.358 40.800 -0.088 0.000 1.079 105 D HN 0.342 nan 8.370 nan 0.000 0.521 106 Y N 1.373 121.711 120.300 0.064 0.000 2.680 106 Y HA 0.018 4.570 4.550 0.003 0.000 0.303 106 Y C 1.717 177.642 175.900 0.042 0.000 1.166 106 Y CA 0.818 58.953 58.100 0.057 0.000 1.344 106 Y CB -0.860 37.642 38.460 0.071 0.000 1.002 106 Y HN 0.238 nan 8.280 nan 0.000 0.537 107 T N -2.490 112.037 114.554 -0.046 0.000 3.129 107 T HA 0.131 4.483 4.350 0.003 0.000 0.251 107 T C 0.640 175.350 174.700 0.016 0.000 1.117 107 T CA 0.282 62.388 62.100 0.010 0.000 1.034 107 T CB -0.726 68.109 68.868 -0.056 0.000 0.968 107 T HN 0.436 nan 8.240 nan 0.000 0.526 108 T N -1.617 112.947 114.554 0.018 0.000 2.887 108 T HA 0.487 4.839 4.350 0.003 0.000 0.288 108 T C 0.735 175.450 174.700 0.024 0.000 1.021 108 T CA -0.792 61.317 62.100 0.016 0.000 1.000 108 T CB 2.330 71.201 68.868 0.006 0.000 1.034 108 T HN -0.102 nan 8.240 nan 0.000 0.467 109 Q N 0.963 120.770 119.800 0.012 0.000 2.124 109 Q HA -0.047 4.295 4.340 0.003 0.000 0.202 109 Q C 2.283 178.271 176.000 -0.020 0.000 0.977 109 Q CA 1.747 57.550 55.803 0.000 0.000 0.850 109 Q CB -0.217 28.517 28.738 -0.007 0.000 0.901 109 Q HN 0.760 nan 8.270 nan 0.000 0.429 110 R N -1.247 119.245 120.500 -0.012 0.000 2.073 110 R HA -0.074 4.268 4.340 0.003 0.000 0.234 110 R C 2.306 178.593 176.300 -0.022 0.000 1.134 110 R CA 1.241 57.331 56.100 -0.017 0.000 0.952 110 R CB -0.742 29.576 30.300 0.030 0.000 0.850 110 R HN 0.407 nan 8.270 nan 0.000 0.433 111 G N 1.067 109.871 108.800 0.008 0.000 2.421 111 G HA2 -0.247 3.714 3.960 0.003 0.000 0.216 111 G HA3 -0.247 3.714 3.960 0.003 0.000 0.216 111 G C 1.425 176.306 174.900 -0.033 0.000 1.171 111 G CA 0.383 45.486 45.100 0.005 0.000 0.775 111 G HN 0.234 nan 8.290 nan 0.000 0.543 112 R N 0.220 120.728 120.500 0.014 0.000 2.075 112 R HA -0.040 4.302 4.340 0.003 0.000 0.232 112 R C 2.403 178.669 176.300 -0.057 0.000 1.126 112 R CA 1.232 57.346 56.100 0.022 0.000 0.963 112 R CB -0.309 30.019 30.300 0.048 0.000 0.858 112 R HN 0.239 nan 8.270 nan 0.000 0.435 113 N N 0.151 118.788 118.700 -0.106 0.000 2.120 113 N HA -0.150 4.592 4.740 0.003 0.000 0.188 113 N C 1.652 176.994 175.510 -0.278 0.000 1.024 113 N CA 1.128 54.079 53.050 -0.165 0.000 0.852 113 N CB -0.442 37.938 38.487 -0.179 0.000 1.003 113 N HN 0.314 nan 8.380 nan 0.000 0.424 114 H N 0.024 118.822 119.070 -0.453 0.000 2.387 114 H HA -0.051 4.506 4.556 0.003 0.000 0.299 114 H C 1.897 176.736 175.328 -0.815 0.000 1.090 114 H CA 0.836 56.376 56.048 -0.848 0.000 1.332 114 H CB -0.202 28.491 29.762 -1.781 0.000 1.386 114 H HN 0.105 nan 8.280 nan 0.000 0.516 115 L N 0.373 121.358 121.223 -0.396 0.000 2.072 115 L HA -0.095 4.247 4.340 0.003 0.000 0.205 115 L C 2.470 179.398 176.870 0.096 0.000 1.079 115 L CA 0.975 55.803 54.840 -0.020 0.000 0.752 115 L CB -0.697 41.443 42.059 0.136 0.000 0.906 115 L HN -0.052 nan 8.230 nan 0.000 0.436 116 V N -0.403 119.522 119.914 0.018 0.000 2.332 116 V HA -0.273 3.848 4.120 0.003 0.000 0.248 116 V C 2.486 178.618 176.094 0.064 0.000 1.055 116 V CA 1.747 64.073 62.300 0.043 0.000 1.038 116 V CB -0.676 31.149 31.823 0.003 0.000 0.651 116 V HN 0.507 nan 8.190 nan 0.000 0.450 117 L N -0.603 120.637 121.223 0.028 0.000 2.056 117 L HA -0.172 4.169 4.340 0.003 0.000 0.207 117 L C 2.269 179.262 176.870 0.205 0.000 1.078 117 L CA 2.072 56.954 54.840 0.070 0.000 0.749 117 L CB -0.998 41.064 42.059 0.005 0.000 0.901 117 L HN 0.437 nan 8.230 nan 0.000 0.433 118 Y N 0.582 120.981 120.300 0.165 0.000 2.128 118 Y HA -0.289 4.262 4.550 0.002 0.000 0.284 118 Y C 2.711 178.800 175.900 0.316 0.000 1.154 118 Y CA 2.162 60.461 58.100 0.331 0.000 1.149 118 Y CB -0.165 38.542 38.460 0.413 0.000 0.976 118 Y HN 0.168 nan 8.280 nan 0.000 0.505 119 R N -0.283 120.393 120.500 0.293 0.000 2.096 119 R HA -0.190 4.151 4.340 0.003 0.000 0.235 119 R C 2.327 178.674 176.300 0.079 0.000 1.127 119 R CA 1.769 57.970 56.100 0.168 0.000 0.968 119 R CB -0.376 30.024 30.300 0.166 0.000 0.861 119 R HN 0.508 nan 8.270 nan 0.000 0.440 120 Q N 0.506 120.354 119.800 0.080 0.000 2.050 120 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 120 Q C 2.199 178.205 176.000 0.010 0.000 0.980 120 Q CA 1.341 57.168 55.803 0.039 0.000 0.840 120 Q CB -0.102 28.658 28.738 0.037 0.000 0.898 120 Q HN 0.340 nan 8.270 nan 0.000 0.424 121 L N 0.037 121.277 121.223 0.027 0.000 2.093 121 L HA -0.185 4.156 4.340 0.003 0.000 0.208 121 L C 2.306 179.068 176.870 -0.179 0.000 1.085 121 L CA 0.319 55.119 54.840 -0.067 0.000 0.755 121 L CB -0.377 41.681 42.059 -0.003 0.000 0.904 121 L HN 0.266 nan 8.230 nan 0.000 0.435 122 L N -0.082 121.102 121.223 -0.064 0.000 2.046 122 L HA -0.212 4.130 4.340 0.003 0.000 0.208 122 L C 2.316 179.135 176.870 -0.086 0.000 1.077 122 L CA 1.651 56.443 54.840 -0.080 0.000 0.747 122 L CB -0.593 41.447 42.059 -0.032 0.000 0.896 122 L HN 0.142 nan 8.230 nan 0.000 0.432 123 L N 0.021 121.216 121.223 -0.047 0.000 2.012 123 L HA -0.110 4.232 4.340 0.003 0.000 0.210 123 L C 2.521 179.365 176.870 -0.043 0.000 1.073 123 L CA 2.224 57.043 54.840 -0.034 0.000 0.748 123 L CB -1.259 40.791 42.059 -0.015 0.000 0.891 123 L HN 0.276 nan 8.230 nan 0.000 0.431 124 A N -0.296 122.488 122.820 -0.060 0.000 1.908 124 A HA 0.041 4.362 4.320 0.003 0.000 0.218 124 A C 1.673 179.209 177.584 -0.081 0.000 1.181 124 A CA 1.193 53.192 52.037 -0.064 0.000 0.627 124 A CB -1.756 17.199 19.000 -0.075 0.000 0.818 124 A HN 0.548 nan 8.150 nan 0.000 0.445 128 N N 1.682 120.393 118.700 0.019 0.000 2.142 128 N HA -0.045 4.697 4.740 0.003 0.000 0.186 128 N C 1.585 177.116 175.510 0.035 0.000 1.023 128 N CA 1.673 54.728 53.050 0.008 0.000 0.852 128 N CB -0.211 38.265 38.487 -0.018 0.000 0.998 128 N HN 0.337 nan 8.380 nan 0.000 0.424 129 A N 0.437 123.305 122.820 0.081 0.000 1.969 129 A HA 0.060 4.381 4.320 0.003 0.000 0.218 129 A C 2.337 180.016 177.584 0.157 0.000 1.169 129 A CA 1.721 53.844 52.037 0.143 0.000 0.635 129 A CB -1.052 18.067 19.000 0.199 0.000 0.810 129 A HN 0.349 nan 8.150 nan 0.000 0.445 130 G N -0.249 108.640 108.800 0.149 0.000 2.402 130 G HA2 -0.073 3.888 3.960 0.003 0.000 0.216 130 G HA3 -0.073 3.888 3.960 0.003 0.000 0.216 130 G C 1.139 175.984 174.900 -0.091 0.000 1.162 130 G CA 0.129 45.174 45.100 -0.092 0.000 0.777 130 G HN 0.349 nan 8.290 nan 0.000 0.539 131 R N 0.000 120.481 120.500 -0.032 0.000 2.786 131 R HA 0.000 4.342 4.340 0.003 0.000 0.208 131 R CA 0.000 56.080 56.100 -0.034 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