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 2goi_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKVFSRcELA KEMHDFGLDG YRGYNLADWV cLAYYTSGFN TNAVDHEADG DATA SEQUENCE STNNGIFQIS SRRWcRTLAS NGPNLcRIYc TDLLNNDLKD SIVcAMKIVQ DATA SEQUENCE EPLGLGYWEA WRHHcQGRDL SDWVDGcD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 K N 0.239 120.609 120.400 -0.050 0.000 2.561 3 K HA 0.603 4.920 4.320 -0.004 0.000 0.254 3 K C -2.009 174.535 176.600 -0.093 0.000 0.942 3 K CA -0.316 55.890 56.287 -0.134 0.000 0.818 3 K CB 2.357 34.716 32.500 -0.235 0.000 1.306 3 K HN 0.087 nan 8.250 nan 0.000 0.435 4 V N 5.140 124.987 119.914 -0.112 0.000 2.407 4 V HA 0.461 4.579 4.120 -0.004 0.000 0.291 4 V C -0.653 175.418 176.094 -0.040 0.000 1.018 4 V CA -0.745 61.569 62.300 0.023 0.000 0.842 4 V CB 0.849 32.721 31.823 0.081 0.000 0.996 4 V HN 0.609 nan 8.190 nan 0.000 0.426 5 F N 2.687 122.664 119.950 0.045 0.000 2.418 5 F HA 0.426 4.950 4.527 -0.004 0.000 0.341 5 F C 1.244 177.032 175.800 -0.020 0.000 1.120 5 F CA 0.284 58.249 58.000 -0.058 0.000 1.232 5 F CB 1.315 40.179 39.000 -0.226 0.000 1.175 5 F HN 0.579 nan 8.300 nan 0.000 0.569 6 S N 2.976 118.758 115.700 0.138 0.000 2.632 6 S HA 0.268 4.736 4.470 -0.004 0.000 0.267 6 S C 1.284 175.841 174.600 -0.071 0.000 1.276 6 S CA -0.744 57.530 58.200 0.124 0.000 0.998 6 S CB 1.044 64.303 63.200 0.098 0.000 0.953 6 S HN 0.716 nan 8.310 nan 0.000 0.547 7 R N 0.467 121.000 120.500 0.054 0.000 2.081 7 R HA -0.047 4.291 4.340 -0.004 0.000 0.235 7 R C 2.030 178.302 176.300 -0.048 0.000 1.131 7 R CA 1.680 57.767 56.100 -0.022 0.000 0.960 7 R CB -1.503 29.014 30.300 0.361 0.000 0.856 7 R HN 0.615 nan 8.270 nan 0.000 0.436 8 c N 0.877 119.488 118.600 0.020 0.000 2.485 8 c HA 0.075 4.642 4.570 -0.004 0.000 0.277 8 c C 2.528 176.622 174.090 0.006 0.000 1.376 8 c CA 0.037 56.377 56.329 0.019 0.000 1.759 8 c CB -0.407 42.121 42.510 0.030 0.000 1.970 8 c HN 0.596 nan 8.230 nan 0.000 0.509 9 E N 0.908 121.126 120.200 0.030 0.000 2.031 9 E HA -0.239 4.108 4.350 -0.004 0.000 0.193 9 E C 2.057 178.706 176.600 0.081 0.000 0.994 9 E CA 1.167 57.629 56.400 0.103 0.000 0.800 9 E CB -0.178 29.631 29.700 0.181 0.000 0.752 9 E HN 0.454 nan 8.360 nan 0.000 0.447 10 L N 1.025 122.199 121.223 -0.083 0.000 2.042 10 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 10 L C 2.293 179.032 176.870 -0.219 0.000 1.076 10 L CA 2.246 56.834 54.840 -0.420 0.000 0.749 10 L CB -0.875 40.754 42.059 -0.717 0.000 0.893 10 L HN 0.176 nan 8.230 nan 0.000 0.432 11 A N -0.903 121.853 122.820 -0.106 0.000 1.908 11 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 11 A C 2.444 180.040 177.584 0.021 0.000 1.181 11 A CA 1.875 53.909 52.037 -0.005 0.000 0.627 11 A CB -0.599 18.428 19.000 0.045 0.000 0.818 11 A HN 0.412 nan 8.150 nan 0.000 0.445 12 K N -0.514 119.885 120.400 -0.002 0.000 2.057 12 K HA -0.133 4.185 4.320 -0.004 0.000 0.206 12 K C 1.903 178.535 176.600 0.054 0.000 1.050 12 K CA 1.311 57.598 56.287 0.000 0.000 0.935 12 K CB -0.210 32.279 32.500 -0.019 0.000 0.715 12 K HN 0.394 nan 8.250 nan 0.000 0.439 13 E N 0.685 120.905 120.200 0.033 0.000 2.038 13 E HA -0.183 4.165 4.350 -0.004 0.000 0.195 13 E C 2.087 178.780 176.600 0.155 0.000 1.000 13 E CA 1.358 57.794 56.400 0.059 0.000 0.803 13 E CB -0.217 29.495 29.700 0.021 0.000 0.750 13 E HN 0.354 nan 8.360 nan 0.000 0.448 14 M N -0.076 119.583 119.600 0.099 0.000 2.159 14 M HA -0.180 4.298 4.480 -0.004 0.000 0.263 14 M C 2.354 178.706 176.300 0.087 0.000 1.063 14 M CA 1.329 56.679 55.300 0.084 0.000 1.110 14 M CB -0.459 32.128 32.600 -0.022 0.000 1.374 14 M HN 0.205 nan 8.290 nan 0.000 0.411 15 H N 0.461 119.532 119.070 0.001 0.000 2.387 15 H HA -0.156 4.398 4.556 -0.004 0.000 0.299 15 H C 1.120 176.432 175.328 -0.026 0.000 1.090 15 H CA 1.717 57.763 56.048 -0.003 0.000 1.332 15 H CB -0.155 29.611 29.762 0.007 0.000 1.386 15 H HN 0.298 nan 8.280 nan 0.000 0.516 16 D N 0.047 120.510 120.400 0.106 0.000 2.219 16 D HA -0.104 4.533 4.640 -0.004 0.000 0.205 16 D C 1.741 177.912 176.300 -0.215 0.000 0.970 16 D CA 0.608 54.566 54.000 -0.070 0.000 0.851 16 D CB -0.553 40.170 40.800 -0.128 0.000 0.943 16 D HN 0.385 nan 8.370 nan 0.000 0.488 17 F N -0.105 119.762 119.950 -0.139 0.000 2.811 17 F HA 0.175 4.699 4.527 -0.004 0.000 0.301 17 F C 1.674 177.329 175.800 -0.242 0.000 1.151 17 F CA 0.250 58.137 58.000 -0.188 0.000 1.412 17 F CB 0.421 39.287 39.000 -0.223 0.000 1.113 17 F HN -0.007 nan 8.300 nan 0.000 0.579 18 G N 0.742 109.481 108.800 -0.102 0.000 2.182 18 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.248 18 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.248 18 G C 0.843 175.652 174.900 -0.152 0.000 1.042 18 G CA 0.238 45.253 45.100 -0.142 0.000 0.775 18 G HN 0.430 nan 8.290 nan 0.000 0.501 19 L N -0.407 120.694 121.223 -0.204 0.000 2.375 19 L HA 0.148 4.486 4.340 -0.004 0.000 0.215 19 L C 1.351 178.215 176.870 -0.010 0.000 1.108 19 L CA 0.140 54.779 54.840 -0.334 0.000 0.830 19 L CB -0.007 41.573 42.059 -0.798 0.000 0.959 19 L HN 0.263 nan 8.230 nan 0.000 0.457 20 D N 0.561 120.993 120.400 0.055 0.000 2.434 20 D HA 0.106 4.744 4.640 -0.004 0.000 0.252 20 D C 1.166 177.570 176.300 0.172 0.000 1.185 20 D CA 1.280 55.377 54.000 0.163 0.000 0.886 20 D CB 1.082 41.960 40.800 0.130 0.000 1.148 20 D HN 0.322 nan 8.370 nan 0.000 0.483 21 G N 3.687 112.623 108.800 0.227 0.000 2.179 21 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 21 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 21 G C 0.349 175.362 174.900 0.188 0.000 0.977 21 G CA 0.454 45.654 45.100 0.168 0.000 0.641 21 G HN 0.623 nan 8.290 nan 0.000 0.533 22 Y N 2.586 122.989 120.300 0.172 0.000 2.569 22 Y HA 0.394 4.942 4.550 -0.004 0.000 0.332 22 Y C 1.598 177.654 175.900 0.259 0.000 1.120 22 Y CA 0.343 58.540 58.100 0.162 0.000 1.416 22 Y CB 0.333 38.845 38.460 0.086 0.000 1.210 22 Y HN 0.312 nan 8.280 nan 0.000 0.528 23 R N 3.837 124.012 120.500 -0.541 0.000 3.847 23 R HA -0.226 4.112 4.340 -0.004 0.000 0.304 23 R C 0.933 177.082 176.300 -0.251 0.000 1.203 23 R CA 1.094 56.994 56.100 -0.334 0.000 0.835 23 R CB -2.169 27.994 30.300 -0.228 0.000 1.253 23 R HN 1.471 nan 8.270 nan 0.000 0.516 24 G N -1.246 107.452 108.800 -0.171 0.000 2.132 24 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.228 24 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.228 24 G C -0.245 174.457 174.900 -0.330 0.000 1.000 24 G CA 0.347 45.305 45.100 -0.236 0.000 0.693 24 G HN 0.390 nan 8.290 nan 0.000 0.515 25 Y N 0.129 120.470 120.300 0.069 0.000 2.409 25 Y HA 0.569 5.117 4.550 -0.004 0.000 0.339 25 Y C 0.702 176.731 175.900 0.216 0.000 1.033 25 Y CA -1.064 57.080 58.100 0.073 0.000 1.094 25 Y CB 1.157 39.549 38.460 -0.113 0.000 1.210 25 Y HN 0.106 nan 8.280 nan 0.000 0.456 26 N N 1.431 120.333 118.700 0.335 0.000 2.445 26 N HA 0.016 4.754 4.740 -0.004 0.000 0.264 26 N C 0.855 176.611 175.510 0.409 0.000 1.227 26 N CA -0.114 53.117 53.050 0.303 0.000 0.963 26 N CB 1.112 39.740 38.487 0.236 0.000 1.188 26 N HN 0.707 nan 8.380 nan 0.000 0.491 27 L N 3.058 124.488 121.223 0.346 0.000 2.021 27 L HA -0.198 4.140 4.340 -0.004 0.000 0.215 27 L C 2.261 179.330 176.870 0.331 0.000 1.074 27 L CA 2.129 57.180 54.840 0.351 0.000 0.760 27 L CB -1.286 40.920 42.059 0.245 0.000 0.889 27 L HN 0.759 nan 8.230 nan 0.000 0.433 28 A N -1.158 121.827 122.820 0.275 0.000 1.948 28 A HA -0.264 4.054 4.320 -0.004 0.000 0.220 28 A C 2.040 179.735 177.584 0.186 0.000 1.177 28 A CA 2.002 54.198 52.037 0.265 0.000 0.636 28 A CB -0.786 18.388 19.000 0.290 0.000 0.815 28 A HN 0.572 nan 8.150 nan 0.000 0.449 29 D N -1.158 119.350 120.400 0.181 0.000 2.104 29 D HA -0.191 4.446 4.640 -0.004 0.000 0.194 29 D C 1.745 177.970 176.300 -0.125 0.000 0.994 29 D CA 1.423 55.475 54.000 0.086 0.000 0.830 29 D CB -0.318 40.470 40.800 -0.019 0.000 0.959 29 D HN 0.772 nan 8.370 nan 0.000 0.452 30 W N 0.956 122.243 121.300 -0.021 0.000 2.388 30 W HA -0.088 4.569 4.660 -0.005 0.000 0.294 30 W C 2.530 179.027 176.519 -0.037 0.000 1.212 30 W CA 0.127 57.406 57.345 -0.110 0.000 1.271 30 W CB -0.698 28.703 29.460 -0.099 0.000 1.126 30 W HN -0.198 nan 8.180 nan 0.000 0.535 31 V N -0.421 119.595 119.914 0.170 0.000 2.270 31 V HA -0.336 3.782 4.120 -0.004 0.000 0.245 31 V C 2.235 178.208 176.094 -0.201 0.000 1.043 31 V CA 1.772 64.111 62.300 0.065 0.000 1.014 31 V CB -1.326 30.561 31.823 0.107 0.000 0.645 31 V HN 0.402 nan 8.190 nan 0.000 0.447 32 c N 0.000 118.266 118.600 -0.557 0.000 2.398 32 c HA -0.202 4.366 4.570 -0.004 0.000 0.276 32 c C 2.705 176.713 174.090 -0.137 0.000 1.222 32 c CA 1.633 57.461 56.329 -0.835 0.000 1.746 32 c CB -1.102 41.081 42.510 -0.545 0.000 2.039 32 c HN 0.611 nan 8.230 nan 0.000 0.470 33 L N 1.963 123.192 121.223 0.010 0.000 2.042 33 L HA -0.002 4.336 4.340 -0.004 0.000 0.210 33 L C 2.589 179.496 176.870 0.062 0.000 1.076 33 L CA 2.722 57.584 54.840 0.036 0.000 0.749 33 L CB -0.897 41.000 42.059 -0.271 0.000 0.893 33 L HN 0.362 nan 8.230 nan 0.000 0.432 34 A N -1.787 121.124 122.820 0.151 0.000 1.969 34 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 34 A C 2.223 179.850 177.584 0.071 0.000 1.169 34 A CA 1.537 53.690 52.037 0.193 0.000 0.635 34 A CB -1.027 18.133 19.000 0.267 0.000 0.810 34 A HN 0.654 nan 8.150 nan 0.000 0.445 35 Y N -0.922 119.233 120.300 -0.242 0.000 2.133 35 Y HA -0.203 4.345 4.550 -0.004 0.000 0.287 35 Y C 2.034 177.616 175.900 -0.530 0.000 1.134 35 Y CA 1.895 59.526 58.100 -0.782 0.000 1.133 35 Y CB -0.466 37.324 38.460 -1.117 0.000 0.987 35 Y HN 0.369 nan 8.280 nan 0.000 0.502 36 Y N -0.242 119.938 120.300 -0.200 0.000 2.516 36 Y HA -0.122 4.426 4.550 -0.004 0.000 0.291 36 Y C 2.657 178.504 175.900 -0.087 0.000 1.131 36 Y CA 1.271 59.267 58.100 -0.174 0.000 1.281 36 Y CB -0.391 38.092 38.460 0.039 0.000 1.013 36 Y HN 0.289 nan 8.280 nan 0.000 0.554 37 T N -3.481 111.118 114.554 0.075 0.000 2.814 37 T HA -0.096 4.252 4.350 -0.004 0.000 0.254 37 T C 1.746 176.456 174.700 0.017 0.000 1.037 37 T CA 1.229 63.393 62.100 0.107 0.000 1.143 37 T CB -0.590 68.375 68.868 0.161 0.000 0.866 37 T HN 0.252 nan 8.240 nan 0.000 0.431 38 S N -0.365 115.301 115.700 -0.057 0.000 2.666 38 S HA 0.491 4.959 4.470 -0.004 0.000 0.239 38 S C 1.675 176.185 174.600 -0.149 0.000 1.031 38 S CA 0.372 58.534 58.200 -0.063 0.000 1.015 38 S CB -0.080 63.109 63.200 -0.018 0.000 0.981 38 S HN 1.279 nan 8.310 nan 0.000 0.547 39 G N 1.581 110.162 108.800 -0.364 0.000 2.321 39 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.287 39 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.287 39 G C 0.386 175.146 174.900 -0.233 0.000 1.018 39 G CA 0.162 44.910 45.100 -0.586 0.000 0.855 39 G HN 0.857 nan 8.290 nan 0.000 0.507 40 F N -2.662 117.268 119.950 -0.033 0.000 2.582 40 F HA -0.154 4.370 4.527 -0.004 0.000 0.350 40 F C 0.851 176.709 175.800 0.096 0.000 0.615 40 F CA 0.322 58.360 58.000 0.063 0.000 1.488 40 F CB -2.086 37.014 39.000 0.167 0.000 1.958 40 F HN 0.584 nan 8.300 nan 0.000 0.294 41 N N 1.461 120.268 118.700 0.178 0.000 2.406 41 N HA 0.272 5.009 4.740 -0.004 0.000 0.251 41 N C 1.209 176.765 175.510 0.077 0.000 1.069 41 N CA 0.868 53.985 53.050 0.112 0.000 0.947 41 N CB 1.084 39.600 38.487 0.049 0.000 1.111 41 N HN 0.267 nan 8.380 nan 0.000 0.497 42 T N 0.093 114.706 114.554 0.098 0.000 3.035 42 T HA -0.051 4.296 4.350 -0.004 0.000 0.268 42 T C 1.100 175.818 174.700 0.031 0.000 1.109 42 T CA 0.723 62.860 62.100 0.062 0.000 1.119 42 T CB -0.028 68.908 68.868 0.113 0.000 0.900 42 T HN 0.440 nan 8.240 nan 0.000 0.503 43 N N 1.027 119.746 118.700 0.032 0.000 2.236 43 N HA 0.306 5.044 4.740 -0.004 0.000 0.196 43 N C 0.502 176.026 175.510 0.024 0.000 1.114 43 N CA 0.059 53.124 53.050 0.026 0.000 0.859 43 N CB 0.360 38.861 38.487 0.024 0.000 0.982 43 N HN 0.562 nan 8.380 nan 0.000 0.493 44 A N 0.952 123.785 122.820 0.021 0.000 2.531 44 A HA 0.240 4.558 4.320 -0.004 0.000 0.236 44 A C 0.046 177.635 177.584 0.009 0.000 1.062 44 A CA 0.239 52.286 52.037 0.017 0.000 0.760 44 A CB 0.503 19.511 19.000 0.013 0.000 0.995 44 A HN 0.056 nan 8.150 nan 0.000 0.501 45 V N 2.379 122.293 119.914 -0.001 0.000 2.733 45 V HA 0.623 4.741 4.120 -0.004 0.000 0.306 45 V C -1.632 174.401 176.094 -0.102 0.000 1.084 45 V CA -0.625 61.634 62.300 -0.068 0.000 0.905 45 V CB 2.155 33.922 31.823 -0.092 0.000 1.010 45 V HN 1.049 nan 8.190 nan 0.000 0.424 46 D N 3.416 123.722 120.400 -0.157 0.000 2.505 46 D HA 0.495 5.133 4.640 -0.004 0.000 0.249 46 D C -0.913 175.274 176.300 -0.189 0.000 1.082 46 D CA -0.243 53.711 54.000 -0.077 0.000 0.839 46 D CB 1.243 42.047 40.800 0.007 0.000 1.317 46 D HN 0.717 nan 8.370 nan 0.000 0.497 47 H N 3.112 122.208 119.070 0.043 0.000 2.581 47 H HA 0.267 4.821 4.556 -0.004 0.000 0.308 47 H C 0.148 175.497 175.328 0.036 0.000 1.040 47 H CA -0.428 55.644 56.048 0.039 0.000 1.231 47 H CB 1.151 30.932 29.762 0.032 0.000 1.396 47 H HN 0.442 nan 8.280 nan 0.000 0.467 48 E N 1.219 121.486 120.200 0.111 0.000 2.855 48 E HA 0.228 4.576 4.350 -0.004 0.000 0.259 48 E C 0.962 177.606 176.600 0.073 0.000 1.390 48 E CA -0.256 56.191 56.400 0.078 0.000 1.069 48 E CB 0.992 30.724 29.700 0.053 0.000 1.172 48 E HN 0.677 nan 8.360 nan 0.000 0.668 49 A N 0.819 123.670 122.820 0.051 0.000 1.872 49 A HA -0.186 4.131 4.320 -0.004 0.000 0.214 49 A C 1.556 179.162 177.584 0.036 0.000 1.187 49 A CA 1.590 53.651 52.037 0.040 0.000 0.614 49 A CB -0.599 18.419 19.000 0.030 0.000 0.826 49 A HN 0.657 nan 8.150 nan 0.000 0.442 50 D N -0.940 119.479 120.400 0.033 0.000 2.286 50 D HA -0.239 4.399 4.640 -0.004 0.000 0.195 50 D C 1.535 177.859 176.300 0.041 0.000 1.012 50 D CA 2.061 56.079 54.000 0.031 0.000 0.901 50 D CB -0.320 40.498 40.800 0.030 0.000 0.903 50 D HN 0.779 nan 8.370 nan 0.000 0.451 51 G N 0.348 109.183 108.800 0.058 0.000 2.179 51 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.260 51 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.260 51 G C 0.519 175.473 174.900 0.091 0.000 0.977 51 G CA 0.800 45.947 45.100 0.078 0.000 0.641 51 G HN 0.619 nan 8.290 nan 0.000 0.533 52 S N 0.125 115.865 115.700 0.066 0.000 2.584 52 S HA 0.609 5.077 4.470 -0.004 0.000 0.270 52 S C 0.331 174.960 174.600 0.048 0.000 1.346 52 S CA 0.779 59.013 58.200 0.057 0.000 1.018 52 S CB 1.535 64.761 63.200 0.043 0.000 0.899 52 S HN 1.635 nan 8.310 nan 0.000 0.542 53 T N -0.010 114.558 114.554 0.022 0.000 2.856 53 T HA 0.518 4.866 4.350 -0.004 0.000 0.283 53 T C -0.915 173.781 174.700 -0.008 0.000 1.008 53 T CA -1.126 60.941 62.100 -0.056 0.000 0.997 53 T CB 0.722 69.516 68.868 -0.124 0.000 0.992 53 T HN 0.606 nan 8.240 nan 0.000 0.454 54 N N 3.041 121.728 118.700 -0.022 0.000 2.426 54 N HA 0.386 5.124 4.740 -0.004 0.000 0.275 54 N C -1.064 174.464 175.510 0.030 0.000 1.019 54 N CA -0.566 52.510 53.050 0.043 0.000 0.941 54 N CB 1.046 39.578 38.487 0.074 0.000 1.123 54 N HN 0.669 nan 8.380 nan 0.000 0.486 55 N N 0.286 119.033 118.700 0.079 0.000 2.354 55 N HA 0.678 5.416 4.740 -0.004 0.000 0.287 55 N C 0.423 175.982 175.510 0.082 0.000 1.016 55 N CA -0.462 52.626 53.050 0.064 0.000 0.871 55 N CB 1.991 40.521 38.487 0.071 0.000 1.299 55 N HN 0.685 nan 8.380 nan 0.000 0.482 56 G N 0.693 109.520 108.800 0.045 0.000 2.681 56 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.220 56 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.220 56 G C 0.642 175.527 174.900 -0.026 0.000 1.353 56 G CA -0.185 44.923 45.100 0.014 0.000 0.872 56 G HN 0.587 nan 8.290 nan 0.000 0.557 57 I N -0.912 119.567 120.570 -0.153 0.000 2.315 57 I HA -0.012 4.155 4.170 -0.004 0.000 0.251 57 I C 1.947 177.844 176.117 -0.367 0.000 1.125 57 I CA 2.315 63.413 61.300 -0.336 0.000 1.392 57 I CB -0.171 37.456 38.000 -0.622 0.000 1.065 57 I HN 0.404 nan 8.210 nan 0.000 0.424 58 F N -0.094 119.888 119.950 0.053 0.000 2.682 58 F HA 0.292 4.816 4.527 -0.005 0.000 0.308 58 F C 0.734 176.701 175.800 0.278 0.000 1.093 58 F CA -0.543 57.499 58.000 0.070 0.000 1.244 58 F CB -0.229 38.803 39.000 0.053 0.000 1.052 58 F HN -0.072 nan 8.300 nan 0.000 0.573 59 Q N 0.780 120.770 119.800 0.316 0.000 2.464 59 Q HA -0.197 4.141 4.340 -0.004 0.000 0.304 59 Q C -0.293 175.893 176.000 0.310 0.000 1.401 59 Q CA 0.478 56.447 55.803 0.276 0.000 0.806 59 Q CB -2.109 26.785 28.738 0.260 0.000 1.134 59 Q HN 0.452 nan 8.270 nan 0.000 0.411 60 I N 0.459 121.200 120.570 0.284 0.000 2.496 60 I HA 0.062 4.230 4.170 -0.004 0.000 0.285 60 I C 1.112 177.351 176.117 0.204 0.000 1.080 60 I CA 0.241 61.679 61.300 0.231 0.000 1.404 60 I CB 1.136 39.261 38.000 0.210 0.000 1.403 60 I HN 0.102 nan 8.210 nan 0.000 0.539 61 S N 3.504 119.356 115.700 0.253 0.000 2.523 61 S HA 0.096 4.564 4.470 -0.004 0.000 0.275 61 S C 1.254 175.983 174.600 0.216 0.000 1.281 61 S CA -0.459 57.876 58.200 0.226 0.000 1.050 61 S CB 0.824 64.165 63.200 0.234 0.000 0.937 61 S HN 0.748 nan 8.310 nan 0.000 0.492 62 S N 5.035 120.810 115.700 0.126 0.000 2.515 62 S HA 0.014 4.482 4.470 -0.004 0.000 0.231 62 S C 1.595 176.221 174.600 0.043 0.000 0.987 62 S CA 0.217 58.471 58.200 0.090 0.000 0.936 62 S CB -0.206 63.038 63.200 0.072 0.000 0.766 62 S HN 0.786 nan 8.310 nan 0.000 0.528 63 R N 0.442 120.963 120.500 0.036 0.000 2.189 63 R HA 0.168 4.505 4.340 -0.004 0.000 0.218 63 R C 2.427 178.664 176.300 -0.106 0.000 1.074 63 R CA 1.179 57.268 56.100 -0.018 0.000 0.991 63 R CB -0.022 30.276 30.300 -0.003 0.000 0.883 63 R HN 0.496 nan 8.270 nan 0.000 0.457 64 R N -2.155 118.240 120.500 -0.175 0.000 2.663 64 R HA 0.048 4.385 4.340 -0.004 0.000 0.199 64 R C 0.704 176.601 176.300 -0.673 0.000 0.870 64 R CA 0.027 55.807 56.100 -0.532 0.000 1.040 64 R CB 0.087 29.921 30.300 -0.776 0.000 1.524 64 R HN 0.050 nan 8.270 nan 0.000 0.643 65 W N 0.328 121.619 121.300 -0.016 0.000 2.842 65 W HA 0.281 4.940 4.660 -0.001 0.000 0.267 65 W C 0.419 176.932 176.519 -0.010 0.000 1.219 65 W CA -0.261 57.069 57.345 -0.025 0.000 1.458 65 W CB 0.666 30.112 29.460 -0.024 0.000 1.006 65 W HN 0.079 nan 8.180 nan 0.000 0.603 66 c N -0.738 117.969 118.600 0.178 0.000 3.080 66 c HA 0.777 5.345 4.570 -0.004 0.000 0.307 66 c C -0.345 173.787 174.090 0.070 0.000 1.311 66 c CA -1.539 54.862 56.329 0.120 0.000 1.533 66 c CB 1.570 44.172 42.510 0.154 0.000 1.970 66 c HN 0.158 nan 8.230 nan 0.000 0.467 67 R N 1.099 121.631 120.500 0.055 0.000 2.346 67 R HA 0.701 5.039 4.340 -0.004 0.000 0.311 67 R C 0.046 176.464 176.300 0.195 0.000 0.983 67 R CA 0.353 56.491 56.100 0.062 0.000 0.880 67 R CB 1.366 31.624 30.300 -0.070 0.000 1.100 67 R HN 1.089 nan 8.270 nan 0.000 0.453 68 T N 0.795 115.443 114.554 0.156 0.000 2.858 68 T HA 0.508 4.856 4.350 -0.004 0.000 0.285 68 T C -0.245 174.536 174.700 0.134 0.000 1.052 68 T CA -0.942 61.259 62.100 0.168 0.000 1.009 68 T CB 1.103 70.037 68.868 0.110 0.000 1.241 68 T HN 0.345 nan 8.240 nan 0.000 0.542 69 L N 0.769 122.054 121.223 0.102 0.000 2.317 69 L HA 0.781 5.119 4.340 -0.004 0.000 0.281 69 L C -0.325 176.579 176.870 0.055 0.000 1.024 69 L CA -1.147 53.737 54.840 0.073 0.000 0.810 69 L CB 1.665 43.761 42.059 0.061 0.000 1.240 69 L HN 1.074 nan 8.230 nan 0.000 0.427 70 A N 1.925 124.772 122.820 0.046 0.000 2.522 70 A HA 0.454 4.772 4.320 -0.004 0.000 0.290 70 A C 0.054 177.656 177.584 0.030 0.000 1.047 70 A CA -0.141 51.922 52.037 0.043 0.000 0.935 70 A CB 1.192 20.218 19.000 0.044 0.000 1.451 70 A HN 0.677 nan 8.150 nan 0.000 0.398 71 S N 1.391 117.106 115.700 0.026 0.000 3.783 71 S HA -0.168 4.300 4.470 -0.004 0.000 0.360 71 S C 0.407 175.023 174.600 0.026 0.000 1.006 71 S CA 0.763 58.980 58.200 0.029 0.000 1.115 71 S CB -1.615 61.610 63.200 0.042 0.000 0.893 71 S HN 2.127 nan 8.310 nan 0.000 0.475 72 N N 1.384 120.092 118.700 0.013 0.000 2.399 72 N HA 0.621 5.359 4.740 -0.004 0.000 0.250 72 N C 0.449 175.949 175.510 -0.016 0.000 1.272 72 N CA 0.529 53.580 53.050 0.002 0.000 0.928 72 N CB 0.742 39.226 38.487 -0.004 0.000 1.158 72 N HN 0.695 nan 8.380 nan 0.000 0.463 73 G N -1.316 107.464 108.800 -0.034 0.000 2.559 73 G HA2 0.403 4.360 3.960 -0.004 0.000 0.291 73 G HA3 0.403 4.360 3.960 -0.004 0.000 0.291 73 G C -2.204 172.643 174.900 -0.088 0.000 1.424 73 G CA -0.861 44.200 45.100 -0.065 0.000 0.786 73 G HN 0.438 nan 8.290 nan 0.000 0.485 74 P HA -0.051 nan 4.420 nan 0.000 0.222 74 P C 0.636 177.849 177.300 -0.146 0.000 1.147 74 P CA 0.834 63.843 63.100 -0.151 0.000 0.790 74 P CB 0.007 31.576 31.700 -0.219 0.000 0.780 75 N N -0.422 118.193 118.700 -0.142 0.000 2.688 75 N HA -0.172 4.566 4.740 -0.004 0.000 0.258 75 N C 0.558 176.025 175.510 -0.073 0.000 1.016 75 N CA 0.213 53.211 53.050 -0.087 0.000 0.747 75 N CB -1.618 36.824 38.487 -0.076 0.000 0.895 75 N HN 0.129 nan 8.380 nan 0.000 0.543 76 L N -1.178 119.971 121.223 -0.124 0.000 2.191 76 L HA -0.160 4.178 4.340 -0.004 0.000 0.212 76 L C 1.979 178.912 176.870 0.106 0.000 1.103 76 L CA 1.251 56.054 54.840 -0.061 0.000 0.769 76 L CB -0.250 41.658 42.059 -0.251 0.000 0.908 76 L HN 0.530 nan 8.230 nan 0.000 0.438 77 c N -0.800 117.908 118.600 0.180 0.000 2.626 77 c HA 0.135 4.703 4.570 -0.004 0.000 0.266 77 c C 1.217 175.345 174.090 0.063 0.000 1.317 77 c CA -0.437 55.985 56.329 0.155 0.000 1.716 77 c CB -1.182 41.444 42.510 0.194 0.000 1.819 77 c HN 0.480 nan 8.230 nan 0.000 0.578 78 R N -0.052 120.459 120.500 0.019 0.000 3.146 78 R HA -0.175 4.163 4.340 -0.004 0.000 0.250 78 R C -0.692 175.576 176.300 -0.052 0.000 0.912 78 R CA 0.556 56.636 56.100 -0.034 0.000 0.633 78 R CB -1.601 28.683 30.300 -0.027 0.000 1.180 78 R HN 0.661 nan 8.270 nan 0.000 0.464 79 I N -0.037 120.494 120.570 -0.067 0.000 2.785 79 I HA 0.192 4.359 4.170 -0.004 0.000 0.293 79 I C -0.534 175.554 176.117 -0.047 0.000 1.446 79 I CA -1.019 60.254 61.300 -0.046 0.000 1.028 79 I CB 1.344 39.369 38.000 0.041 0.000 1.349 79 I HN 0.103 nan 8.210 nan 0.000 0.438 80 Y N 5.391 125.715 120.300 0.041 0.000 2.610 80 Y HA -0.020 4.529 4.550 -0.001 0.000 0.332 80 Y C 1.640 177.570 175.900 0.049 0.000 1.201 80 Y CA -0.204 57.921 58.100 0.041 0.000 1.465 80 Y CB 0.748 39.228 38.460 0.033 0.000 1.283 80 Y HN 0.672 nan 8.280 nan 0.000 0.563 81 c N 0.923 119.666 118.600 0.240 0.000 2.403 81 c HA -0.234 4.334 4.570 -0.004 0.000 0.279 81 c C 2.733 176.900 174.090 0.129 0.000 1.269 81 c CA 1.854 58.278 56.329 0.158 0.000 1.774 81 c CB -1.047 41.541 42.510 0.129 0.000 1.993 81 c HN 1.002 nan 8.230 nan 0.000 0.496 82 T N -0.517 114.114 114.554 0.129 0.000 2.995 82 T HA -0.113 4.235 4.350 -0.004 0.000 0.269 82 T C 1.025 175.772 174.700 0.078 0.000 1.091 82 T CA 1.453 63.597 62.100 0.074 0.000 1.128 82 T CB -0.430 68.452 68.868 0.023 0.000 0.891 82 T HN 0.537 nan 8.240 nan 0.000 0.492 83 D N 0.299 120.769 120.400 0.117 0.000 2.350 83 D HA 0.074 4.712 4.640 -0.004 0.000 0.216 83 D C 1.428 177.776 176.300 0.080 0.000 0.968 83 D CA 0.509 54.570 54.000 0.102 0.000 0.894 83 D CB -0.001 40.879 40.800 0.134 0.000 0.909 83 D HN 0.391 nan 8.370 nan 0.000 0.520 84 L N 0.145 121.417 121.223 0.082 0.000 2.612 84 L HA 0.132 4.470 4.340 -0.004 0.000 0.230 84 L C 0.921 177.819 176.870 0.046 0.000 1.140 84 L CA 0.116 54.996 54.840 0.067 0.000 0.896 84 L CB 0.188 42.300 42.059 0.089 0.000 1.065 84 L HN 0.105 nan 8.230 nan 0.000 0.447 85 L N -0.685 120.566 121.223 0.046 0.000 2.741 85 L HA 0.154 4.492 4.340 -0.004 0.000 0.237 85 L C 0.698 177.589 176.870 0.034 0.000 1.178 85 L CA -0.161 54.700 54.840 0.035 0.000 0.973 85 L CB -0.372 41.707 42.059 0.034 0.000 1.255 85 L HN 0.248 nan 8.230 nan 0.000 0.498 86 N N 0.625 119.348 118.700 0.038 0.000 2.530 86 N HA 0.005 4.743 4.740 -0.004 0.000 0.277 86 N C 0.641 176.184 175.510 0.055 0.000 1.168 86 N CA 0.032 53.108 53.050 0.043 0.000 0.979 86 N CB 1.206 39.722 38.487 0.048 0.000 1.141 86 N HN 0.027 nan 8.380 nan 0.000 0.459 87 N N 0.720 119.452 118.700 0.053 0.000 2.149 87 N HA -0.137 4.601 4.740 -0.004 0.000 0.188 87 N C -0.284 175.307 175.510 0.135 0.000 1.019 87 N CA 0.956 54.047 53.050 0.068 0.000 0.857 87 N CB -0.163 38.336 38.487 0.020 0.000 0.997 87 N HN 0.579 nan 8.380 nan 0.000 0.426 88 D N 0.370 120.840 120.400 0.117 0.000 2.371 88 D HA 0.020 4.657 4.640 -0.004 0.000 0.256 88 D C 0.911 177.287 176.300 0.127 0.000 1.193 88 D CA -0.029 54.064 54.000 0.156 0.000 0.881 88 D CB 0.722 41.597 40.800 0.126 0.000 1.143 88 D HN 0.103 nan 8.370 nan 0.000 0.473 89 L N 4.176 125.480 121.223 0.134 0.000 2.551 89 L HA -0.105 4.233 4.340 -0.004 0.000 0.228 89 L C 2.458 179.196 176.870 -0.219 0.000 1.153 89 L CA 0.337 55.131 54.840 -0.077 0.000 0.851 89 L CB -0.337 41.594 42.059 -0.212 0.000 0.959 89 L HN 0.470 nan 8.230 nan 0.000 0.451 90 K N -0.210 120.166 120.400 -0.040 0.000 2.063 90 K HA -0.222 4.095 4.320 -0.004 0.000 0.208 90 K C 1.080 177.601 176.600 -0.131 0.000 1.048 90 K CA 1.835 58.059 56.287 -0.105 0.000 0.928 90 K CB -0.231 32.407 32.500 0.231 0.000 0.713 90 K HN 0.218 nan 8.250 nan 0.000 0.442 91 D N 0.682 121.055 120.400 -0.045 0.000 2.194 91 D HA -0.018 4.620 4.640 -0.004 0.000 0.204 91 D C 1.914 178.205 176.300 -0.015 0.000 0.964 91 D CA 0.834 54.824 54.000 -0.016 0.000 0.846 91 D CB 0.090 40.905 40.800 0.026 0.000 0.962 91 D HN 0.230 nan 8.370 nan 0.000 0.490 92 S N 0.489 116.180 115.700 -0.016 0.000 2.383 92 S HA -0.055 4.413 4.470 -0.004 0.000 0.227 92 S C 2.068 176.739 174.600 0.119 0.000 1.026 92 S CA 0.335 58.588 58.200 0.088 0.000 0.981 92 S CB 0.145 63.361 63.200 0.026 0.000 0.818 92 S HN 0.216 nan 8.310 nan 0.000 0.472 93 I N 1.282 121.795 120.570 -0.096 0.000 2.142 93 I HA -0.108 4.059 4.170 -0.004 0.000 0.240 93 I C 2.290 178.227 176.117 -0.299 0.000 1.078 93 I CA 1.154 62.270 61.300 -0.307 0.000 1.343 93 I CB -1.472 36.053 38.000 -0.791 0.000 1.046 93 I HN 0.156 nan 8.210 nan 0.000 0.405 94 V N 0.527 120.308 119.914 -0.222 0.000 2.332 94 V HA -0.336 3.782 4.120 -0.004 0.000 0.248 94 V C 2.793 178.823 176.094 -0.107 0.000 1.055 94 V CA 1.983 64.191 62.300 -0.154 0.000 1.038 94 V CB -0.628 31.147 31.823 -0.080 0.000 0.651 94 V HN 0.593 nan 8.190 nan 0.000 0.450 95 c N -0.062 118.500 118.600 -0.063 0.000 2.466 95 c HA 0.045 4.613 4.570 -0.004 0.000 0.278 95 c C 3.086 177.100 174.090 -0.127 0.000 1.288 95 c CA 0.576 56.877 56.329 -0.047 0.000 1.722 95 c CB -1.154 41.371 42.510 0.025 0.000 2.017 95 c HN 0.590 nan 8.230 nan 0.000 0.488 96 A N 0.418 123.184 122.820 -0.091 0.000 1.908 96 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 96 A C 2.188 179.742 177.584 -0.051 0.000 1.181 96 A CA 2.232 54.222 52.037 -0.078 0.000 0.627 96 A CB -0.702 18.069 19.000 -0.383 0.000 0.818 96 A HN 0.675 nan 8.150 nan 0.000 0.445 97 M N -0.965 118.549 119.600 -0.144 0.000 2.149 97 M HA -0.189 4.289 4.480 -0.004 0.000 0.261 97 M C 2.237 178.557 176.300 0.033 0.000 1.064 97 M CA 2.159 57.421 55.300 -0.063 0.000 1.102 97 M CB -0.295 32.111 32.600 -0.322 0.000 1.369 97 M HN 0.503 nan 8.290 nan 0.000 0.408 98 K N 1.020 121.389 120.400 -0.051 0.000 2.155 98 K HA -0.077 4.241 4.320 -0.004 0.000 0.203 98 K C 1.547 178.043 176.600 -0.173 0.000 1.052 98 K CA 1.081 57.347 56.287 -0.036 0.000 0.948 98 K CB -0.042 32.468 32.500 0.017 0.000 0.728 98 K HN 0.278 nan 8.250 nan 0.000 0.448 99 I N 1.079 121.390 120.570 -0.431 0.000 2.233 99 I HA -0.219 3.948 4.170 -0.004 0.000 0.243 99 I C 2.105 178.009 176.117 -0.355 0.000 1.093 99 I CA 0.989 61.820 61.300 -0.782 0.000 1.380 99 I CB -0.260 37.042 38.000 -1.162 0.000 1.067 99 I HN 0.080 nan 8.210 nan 0.000 0.413 100 V N -1.519 118.348 119.914 -0.077 0.000 3.026 100 V HA -0.232 3.886 4.120 -0.004 0.000 0.265 100 V C 1.842 177.957 176.094 0.035 0.000 1.121 100 V CA 1.427 63.740 62.300 0.022 0.000 1.142 100 V CB -1.024 30.894 31.823 0.158 0.000 0.730 100 V HN 0.483 nan 8.190 nan 0.000 0.503 101 Q N 0.076 119.890 119.800 0.022 0.000 2.432 101 Q HA 0.104 4.442 4.340 -0.004 0.000 0.205 101 Q C 0.752 176.755 176.000 0.006 0.000 0.945 101 Q CA 0.149 55.966 55.803 0.023 0.000 0.924 101 Q CB 0.167 28.935 28.738 0.049 0.000 1.016 101 Q HN 0.710 nan 8.270 nan 0.000 0.503 102 E N 0.493 120.680 120.200 -0.021 0.000 2.409 102 E HA -0.016 4.332 4.350 -0.004 0.000 0.257 102 E C -1.795 174.809 176.600 0.006 0.000 1.150 102 E CA -1.415 54.981 56.400 -0.007 0.000 0.942 102 E CB 0.136 29.811 29.700 -0.041 0.000 0.979 102 E HN -0.030 nan 8.360 nan 0.000 0.447 103 P HA -0.078 nan 4.420 nan 0.000 0.221 103 P C 1.136 178.464 177.300 0.048 0.000 1.145 103 P CA 0.960 64.079 63.100 0.032 0.000 0.795 103 P CB 0.201 31.923 31.700 0.036 0.000 0.775 104 L N -2.630 118.632 121.223 0.066 0.000 2.418 104 L HA 0.119 4.457 4.340 -0.004 0.000 0.218 104 L C 1.724 178.635 176.870 0.068 0.000 1.125 104 L CA 0.549 55.442 54.840 0.089 0.000 0.835 104 L CB -1.150 40.996 42.059 0.146 0.000 0.953 104 L HN 0.119 nan 8.230 nan 0.000 0.454 105 G N 0.615 109.440 108.800 0.040 0.000 2.634 105 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.309 105 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.309 105 G C 0.549 175.341 174.900 -0.179 0.000 1.265 105 G CA 0.323 45.434 45.100 0.017 0.000 0.998 105 G HN 0.074 nan 8.290 nan 0.000 0.551 106 L N 2.619 123.429 121.223 -0.688 0.000 2.275 106 L HA 0.158 4.496 4.340 -0.004 0.000 0.215 106 L C 3.193 179.737 176.870 -0.543 0.000 1.119 106 L CA 2.405 56.589 54.840 -1.094 0.000 0.790 106 L CB -1.248 39.189 42.059 -2.702 0.000 0.919 106 L HN 0.877 nan 8.230 nan 0.000 0.443 107 G N -2.314 106.346 108.800 -0.233 0.000 2.564 107 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.216 107 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.216 107 G C 1.510 176.513 174.900 0.170 0.000 1.124 107 G CA 0.305 45.537 45.100 0.220 0.000 0.764 107 G HN 0.415 nan 8.290 nan 0.000 0.550 108 Y N -0.032 120.254 120.300 -0.023 0.000 2.333 108 Y HA 0.052 4.600 4.550 -0.004 0.000 0.290 108 Y C 0.991 176.782 175.900 -0.181 0.000 1.144 108 Y CA -0.007 57.995 58.100 -0.163 0.000 1.228 108 Y CB 0.147 38.359 38.460 -0.412 0.000 0.985 108 Y HN 0.146 nan 8.280 nan 0.000 0.542 109 W N 1.883 123.166 121.300 -0.029 0.000 2.338 109 W HA 0.136 4.794 4.660 -0.003 0.000 0.307 109 W C 1.351 177.842 176.519 -0.047 0.000 1.167 109 W CA -0.586 56.738 57.345 -0.035 0.000 1.208 109 W CB 0.983 30.456 29.460 0.021 0.000 1.228 109 W HN 0.162 nan 8.180 nan 0.000 0.499 110 E N 3.025 123.248 120.200 0.039 0.000 2.058 110 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 110 E C 2.136 178.663 176.600 -0.121 0.000 0.997 110 E CA 1.948 58.248 56.400 -0.167 0.000 0.801 110 E CB 0.157 29.784 29.700 -0.122 0.000 0.746 110 E HN 0.534 nan 8.360 nan 0.000 0.450 111 A N 0.439 123.342 122.820 0.138 0.000 1.917 111 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 111 A C 1.878 179.552 177.584 0.149 0.000 1.182 111 A CA 1.626 53.800 52.037 0.227 0.000 0.633 111 A CB -1.170 18.034 19.000 0.339 0.000 0.819 111 A HN 0.703 nan 8.150 nan 0.000 0.448 112 W N 0.204 121.510 121.300 0.010 0.000 2.453 112 W HA -0.026 4.632 4.660 -0.002 0.000 0.289 112 W C 2.397 178.859 176.519 -0.094 0.000 1.215 112 W CA 1.343 58.654 57.345 -0.057 0.000 1.297 112 W CB -0.027 29.374 29.460 -0.099 0.000 1.113 112 W HN 0.208 nan 8.180 nan 0.000 0.551 113 R N -0.968 119.558 120.500 0.043 0.000 2.070 113 R HA -0.171 4.166 4.340 -0.004 0.000 0.233 113 R C 1.769 177.903 176.300 -0.277 0.000 1.137 113 R CA 2.017 58.018 56.100 -0.164 0.000 0.945 113 R CB -0.989 29.177 30.300 -0.223 0.000 0.845 113 R HN 0.397 nan 8.270 nan 0.000 0.430 114 H N -2.166 116.723 119.070 -0.301 0.000 2.551 114 H HA 0.042 4.596 4.556 -0.003 0.000 0.266 114 H C 0.599 175.481 175.328 -0.744 0.000 0.977 114 H CA 0.575 56.320 56.048 -0.506 0.000 1.163 114 H CB 0.366 29.788 29.762 -0.567 0.000 1.381 114 H HN 0.409 nan 8.280 nan 0.000 0.581 115 H N -3.319 115.566 119.070 -0.309 0.000 3.787 115 H HA 0.202 4.756 4.556 -0.004 0.000 0.262 115 H C 0.804 175.836 175.328 -0.492 0.000 1.181 115 H CA -0.028 55.688 56.048 -0.553 0.000 1.159 115 H CB 0.879 29.851 29.762 -1.316 0.000 1.563 115 H HN 0.204 nan 8.280 nan 0.000 0.699 116 c N -0.540 117.767 118.600 -0.488 0.000 3.484 116 c HA 0.131 4.699 4.570 -0.004 0.000 0.543 116 c C 0.888 174.512 174.090 -0.776 0.000 1.395 116 c CA -0.110 55.876 56.329 -0.571 0.000 2.412 116 c CB 0.277 42.285 42.510 -0.837 0.000 3.532 116 c HN 0.456 nan 8.230 nan 0.000 0.584 117 Q N 0.795 119.916 119.800 -1.131 0.000 2.394 117 Q HA 0.407 4.745 4.340 -0.004 0.000 0.248 117 Q C 1.082 176.855 176.000 -0.378 0.000 0.992 117 Q CA 1.198 56.460 55.803 -0.902 0.000 0.888 117 Q CB 0.518 28.739 28.738 -0.861 0.000 1.257 117 Q HN 0.689 nan 8.270 nan 0.000 0.462 118 G N 2.283 110.961 108.800 -0.203 0.000 2.153 118 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.252 118 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.252 118 G C -0.192 174.666 174.900 -0.070 0.000 0.994 118 G CA 0.609 45.648 45.100 -0.100 0.000 0.698 118 G HN 0.589 nan 8.290 nan 0.000 0.521 119 R N -0.937 119.524 120.500 -0.065 0.000 2.905 119 R HA 0.557 4.895 4.340 -0.004 0.000 0.260 119 R C -1.306 175.010 176.300 0.026 0.000 1.086 119 R CA -0.918 55.173 56.100 -0.015 0.000 0.978 119 R CB 0.918 31.214 30.300 -0.006 0.000 1.215 119 R HN 0.113 nan 8.270 nan 0.000 0.480 120 D N 0.654 121.078 120.400 0.041 0.000 2.295 120 D HA 0.186 4.824 4.640 -0.004 0.000 0.248 120 D C -0.221 176.143 176.300 0.106 0.000 1.154 120 D CA -0.095 53.941 54.000 0.061 0.000 0.857 120 D CB 0.990 41.812 40.800 0.036 0.000 1.117 120 D HN 0.169 nan 8.370 nan 0.000 0.468 121 L N 2.788 124.107 121.223 0.160 0.000 2.858 121 L HA 0.114 4.451 4.340 -0.004 0.000 0.251 121 L C 2.042 179.084 176.870 0.286 0.000 1.149 121 L CA 0.324 55.345 54.840 0.302 0.000 0.955 121 L CB -0.284 41.972 42.059 0.328 0.000 1.289 121 L HN 0.533 nan 8.230 nan 0.000 0.542 122 S N -1.676 114.123 115.700 0.164 0.000 2.419 122 S HA -0.173 4.294 4.470 -0.004 0.000 0.233 122 S C 1.506 176.165 174.600 0.098 0.000 1.016 122 S CA 1.105 59.387 58.200 0.137 0.000 0.974 122 S CB -0.341 62.913 63.200 0.090 0.000 0.786 122 S HN 0.356 nan 8.310 nan 0.000 0.492 123 D N 1.382 121.795 120.400 0.022 0.000 2.200 123 D HA -0.177 4.461 4.640 -0.004 0.000 0.192 123 D C 1.116 177.373 176.300 -0.072 0.000 1.008 123 D CA 1.603 55.542 54.000 -0.102 0.000 0.872 123 D CB -0.581 40.057 40.800 -0.270 0.000 0.923 123 D HN 0.694 nan 8.370 nan 0.000 0.447 124 W N -0.011 121.320 121.300 0.052 0.000 2.595 124 W HA 0.002 4.661 4.660 -0.002 0.000 0.257 124 W C 1.812 178.372 176.519 0.069 0.000 1.267 124 W CA 0.586 57.970 57.345 0.066 0.000 1.300 124 W CB 0.245 29.770 29.460 0.107 0.000 1.120 124 W HN -0.036 nan 8.180 nan 0.000 0.618 125 V N -4.460 115.610 119.914 0.260 0.000 3.432 125 V HA 0.173 4.291 4.120 -0.004 0.000 0.298 125 V C 0.223 176.375 176.094 0.097 0.000 1.464 125 V CA -0.336 62.067 62.300 0.172 0.000 1.046 125 V CB -0.417 31.508 31.823 0.170 0.000 0.887 125 V HN -0.260 nan 8.190 nan 0.000 0.441 126 D N 2.923 123.364 120.400 0.069 0.000 2.571 126 D HA 0.312 4.950 4.640 -0.004 0.000 0.231 126 D C 1.408 177.721 176.300 0.022 0.000 1.133 126 D CA 2.242 56.261 54.000 0.031 0.000 0.862 126 D CB 0.813 41.614 40.800 0.001 0.000 1.179 126 D HN 0.781 nan 8.370 nan 0.000 0.474 127 G N 1.843 110.653 108.800 0.017 0.000 2.295 127 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.287 127 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.287 127 G C 1.012 175.920 174.900 0.013 0.000 1.055 127 G CA 0.194 45.300 45.100 0.010 0.000 0.922 127 G HN 0.599 nan 8.290 nan 0.000 0.503 128 c N -0.832 117.778 118.600 0.016 0.000 2.810 128 c HA 0.245 4.812 4.570 -0.004 0.000 0.283 128 c C 1.724 175.810 174.090 -0.006 0.000 1.408 128 c CA 0.505 56.841 56.329 0.011 0.000 1.727 128 c CB -0.453 42.068 42.510 0.019 0.000 2.089 128 c HN 0.668 nan 8.230 nan 0.000 0.608 129 D N 0.000 120.390 120.400 -0.017 0.000 6.856 129 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 129 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 129 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683