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 1t82_1_D DATA FIRST_RESID 2 DATA SEQUENCE DELLNRLRQT WHSTIPVSEF XQIAPLSFTD GELSVSAPLA PNINLHHTXF DATA SEQUENCE AGSIYTIXTL TGWGXVWLQQ QLLNVDGDIV LADAHIRYLA PVTSAPEVKV DATA SEQUENCE RWPXXXXXXX QRGRKAKVKL EVQLFCDGKL CAQFDGLYVS VP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.014 54.000 0.024 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 E N 1.817 122.029 120.200 0.020 0.000 2.085 3 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 3 E C 2.029 178.648 176.600 0.031 0.000 0.994 3 E CA 1.184 57.595 56.400 0.018 0.000 0.801 3 E CB -0.220 29.492 29.700 0.019 0.000 0.743 3 E HN 0.194 nan 8.360 nan 0.000 0.453 4 L N -0.040 121.216 121.223 0.055 0.000 2.044 4 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 4 L C 2.246 179.159 176.870 0.072 0.000 1.075 4 L CA 1.494 56.399 54.840 0.108 0.000 0.747 4 L CB -0.401 41.721 42.059 0.105 0.000 0.903 4 L HN 0.269 nan 8.230 nan 0.000 0.435 5 L N -0.474 120.750 121.223 0.002 0.000 2.141 5 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 5 L C 2.362 179.121 176.870 -0.185 0.000 1.094 5 L CA 1.157 55.935 54.840 -0.103 0.000 0.763 5 L CB -0.806 41.226 42.059 -0.045 0.000 0.908 5 L HN 0.461 nan 8.230 nan 0.000 0.437 6 N N 0.969 119.601 118.700 -0.113 0.000 2.142 6 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 6 N C 1.983 177.380 175.510 -0.189 0.000 1.023 6 N CA 1.182 54.152 53.050 -0.133 0.000 0.852 6 N CB 0.124 38.571 38.487 -0.067 0.000 0.998 6 N HN 0.296 nan 8.380 nan 0.000 0.424 7 R N 0.250 120.668 120.500 -0.136 0.000 2.081 7 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 7 R C 2.213 178.256 176.300 -0.428 0.000 1.131 7 R CA 0.912 56.932 56.100 -0.134 0.000 0.960 7 R CB -0.397 29.963 30.300 0.099 0.000 0.856 7 R HN 0.173 nan 8.270 nan 0.000 0.436 8 L N 1.274 122.068 121.223 -0.714 0.000 2.017 8 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 8 L C 2.370 178.501 176.870 -1.232 0.000 1.073 8 L CA 1.784 55.825 54.840 -1.332 0.000 0.745 8 L CB -0.502 40.780 42.059 -1.296 0.000 0.894 8 L HN 0.030 nan 8.230 nan 0.000 0.432 9 R N -0.865 119.123 120.500 -0.854 0.000 2.080 9 R HA -0.201 4.138 4.340 -0.000 0.000 0.236 9 R C 2.276 178.215 176.300 -0.602 0.000 1.137 9 R CA 2.081 57.761 56.100 -0.700 0.000 0.943 9 R CB -0.290 29.727 30.300 -0.473 0.000 0.846 9 R HN 0.579 nan 8.270 nan 0.000 0.431 10 Q N -0.759 118.794 119.800 -0.412 0.000 2.135 10 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 10 Q C 2.012 177.907 176.000 -0.174 0.000 0.981 10 Q CA 2.142 57.807 55.803 -0.230 0.000 0.856 10 Q CB -0.085 28.567 28.738 -0.142 0.000 0.902 10 Q HN 0.404 nan 8.270 nan 0.000 0.425 11 T N 0.156 114.543 114.554 -0.279 0.000 2.708 11 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 11 T C 1.215 175.865 174.700 -0.084 0.000 1.037 11 T CA 1.103 63.086 62.100 -0.195 0.000 1.146 11 T CB -0.224 68.445 68.868 -0.331 0.000 0.865 11 T HN 0.372 nan 8.240 nan 0.000 0.435 12 W N 1.762 122.890 121.300 -0.287 0.000 2.332 12 W HA -0.037 4.623 4.660 0.000 0.000 0.321 12 W C 2.356 178.857 176.519 -0.031 0.000 1.219 12 W CA 0.645 57.846 57.345 -0.241 0.000 1.277 12 W CB -1.529 27.791 29.460 -0.234 0.000 1.161 12 W HN 0.590 nan 8.180 nan 0.000 0.476 13 H N -0.517 118.629 119.070 0.127 0.000 2.456 13 H HA -0.108 4.448 4.556 -0.000 0.000 0.296 13 H C 2.263 177.609 175.328 0.030 0.000 1.079 13 H CA 1.440 57.525 56.048 0.060 0.000 1.322 13 H CB -0.102 29.688 29.762 0.046 0.000 1.388 13 H HN 0.042 nan 8.280 nan 0.000 0.538 14 S N -0.008 115.774 115.700 0.137 0.000 2.528 14 S HA -0.065 4.405 4.470 -0.000 0.000 0.219 14 S C 1.926 176.562 174.600 0.059 0.000 0.985 14 S CA 0.882 59.129 58.200 0.078 0.000 0.914 14 S CB 0.035 63.264 63.200 0.049 0.000 0.776 14 S HN 0.502 nan 8.310 nan 0.000 0.526 15 T N -1.164 113.425 114.554 0.058 0.000 2.955 15 T HA 0.461 4.811 4.350 -0.000 0.000 0.251 15 T C 0.376 175.086 174.700 0.017 0.000 1.002 15 T CA -0.296 61.827 62.100 0.039 0.000 0.970 15 T CB -0.299 68.593 68.868 0.040 0.000 1.091 15 T HN 0.367 nan 8.240 nan 0.000 0.495 16 I N 2.450 123.028 120.570 0.013 0.000 2.502 16 I HA 0.351 4.521 4.170 -0.000 0.000 0.276 16 I C -2.231 173.884 176.117 -0.003 0.000 1.057 16 I CA -2.612 58.673 61.300 -0.025 0.000 1.163 16 I CB 2.186 40.123 38.000 -0.106 0.000 1.288 16 I HN -0.136 nan 8.210 nan 0.000 0.479 17 P HA -0.200 nan 4.420 nan 0.000 0.217 17 P C 1.801 179.109 177.300 0.013 0.000 1.151 17 P CA 1.156 64.260 63.100 0.006 0.000 0.849 17 P CB 0.307 32.006 31.700 -0.001 0.000 0.787 18 V N 0.111 120.024 119.914 -0.001 0.000 2.407 18 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 18 V C 2.513 178.623 176.094 0.027 0.000 1.055 18 V CA 2.384 64.699 62.300 0.025 0.000 1.049 18 V CB -1.552 30.268 31.823 -0.004 0.000 0.662 18 V HN 0.303 nan 8.190 nan 0.000 0.455 19 S N -0.304 115.372 115.700 -0.040 0.000 2.402 19 S HA -0.242 4.227 4.470 -0.000 0.000 0.229 19 S C 1.909 176.435 174.600 -0.123 0.000 1.021 19 S CA 1.660 59.818 58.200 -0.069 0.000 0.974 19 S CB -0.330 62.818 63.200 -0.086 0.000 0.800 19 S HN 0.745 nan 8.310 nan 0.000 0.484 20 E N 0.003 120.087 120.200 -0.193 0.000 2.072 20 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 20 E C 0.724 177.182 176.600 -0.238 0.000 0.982 20 E CA 0.109 56.225 56.400 -0.472 0.000 0.803 20 E CB -0.109 29.435 29.700 -0.261 0.000 0.755 20 E HN 0.576 nan 8.360 nan 0.000 0.453 24 I N 1.346 121.977 120.570 0.101 0.000 2.496 24 I HA 0.535 4.705 4.170 -0.000 0.000 0.285 24 I C 0.387 176.715 176.117 0.353 0.000 1.080 24 I CA -0.036 61.340 61.300 0.128 0.000 1.404 24 I CB 1.073 39.030 38.000 -0.072 0.000 1.403 24 I HN 0.191 nan 8.210 nan 0.000 0.539 25 A N 7.789 130.781 122.820 0.286 0.000 2.574 25 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 25 A C -2.868 174.848 177.584 0.220 0.000 1.062 25 A CA -1.456 50.749 52.037 0.280 0.000 0.686 25 A CB 1.512 20.603 19.000 0.152 0.000 1.285 25 A HN 0.370 nan 8.150 nan 0.000 0.403 26 P HA 0.340 nan 4.420 nan 0.000 0.271 26 P C 0.377 177.714 177.300 0.063 0.000 1.216 26 P CA -0.115 63.033 63.100 0.081 0.000 0.776 26 P CB 0.651 32.314 31.700 -0.063 0.000 0.881 27 L N 0.732 122.004 121.223 0.081 0.000 2.362 27 L HA 0.165 4.505 4.340 -0.000 0.000 0.204 27 L C 0.801 177.712 176.870 0.069 0.000 1.060 27 L CA 0.801 55.681 54.840 0.067 0.000 0.827 27 L CB -0.018 42.083 42.059 0.070 0.000 1.027 27 L HN 0.528 nan 8.230 nan 0.000 0.474 28 S N -1.937 113.822 115.700 0.098 0.000 2.627 28 S HA 0.375 4.845 4.470 -0.000 0.000 0.268 28 S C -1.419 173.316 174.600 0.226 0.000 1.130 28 S CA -0.678 57.596 58.200 0.124 0.000 0.819 28 S CB 1.855 65.104 63.200 0.083 0.000 1.100 28 S HN -0.020 nan 8.310 nan 0.000 0.465 29 F N 1.596 121.560 119.950 0.024 0.000 2.809 29 F HA 0.575 5.101 4.527 -0.000 0.000 0.369 29 F C -0.861 174.951 175.800 0.020 0.000 1.225 29 F CA -0.250 57.769 58.000 0.031 0.000 1.201 29 F CB 0.862 39.882 39.000 0.033 0.000 1.527 29 F HN 0.718 nan 8.300 nan 0.000 0.565 30 T N 3.214 117.695 114.554 -0.122 0.000 2.779 30 T HA 0.250 4.600 4.350 -0.000 0.000 0.280 30 T C -0.311 174.242 174.700 -0.246 0.000 0.987 30 T CA -0.329 61.653 62.100 -0.197 0.000 0.966 30 T CB 1.322 70.143 68.868 -0.077 0.000 0.933 30 T HN 0.465 nan 8.240 nan 0.000 0.442 31 D N 2.169 122.395 120.400 -0.290 0.000 2.708 31 D HA -0.184 4.455 4.640 -0.000 0.000 0.236 31 D C 1.267 177.442 176.300 -0.208 0.000 1.146 31 D CA 2.057 55.928 54.000 -0.215 0.000 0.662 31 D CB -1.242 39.491 40.800 -0.112 0.000 1.059 31 D HN 1.190 nan 8.370 nan 0.000 0.428 32 G N -0.244 108.313 108.800 -0.405 0.000 2.179 32 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.260 32 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.260 32 G C 0.104 175.077 174.900 0.122 0.000 0.977 32 G CA 0.464 45.471 45.100 -0.156 0.000 0.641 32 G HN 0.698 nan 8.290 nan 0.000 0.533 33 E N 0.063 120.295 120.200 0.053 0.000 2.133 33 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 33 E C -0.467 176.337 176.600 0.339 0.000 0.930 33 E CA -1.034 55.483 56.400 0.196 0.000 0.770 33 E CB 0.846 30.605 29.700 0.098 0.000 1.104 33 E HN 0.259 nan 8.360 nan 0.000 0.403 34 L N 3.937 125.392 121.223 0.388 0.000 2.289 34 L HA 0.414 4.754 4.340 -0.000 0.000 0.285 34 L C -0.793 176.203 176.870 0.211 0.000 1.049 34 L CA 0.127 55.169 54.840 0.337 0.000 0.804 34 L CB 1.606 43.787 42.059 0.203 0.000 1.195 34 L HN 0.393 nan 8.230 nan 0.000 0.428 35 S N 4.063 119.871 115.700 0.180 0.000 2.473 35 S HA 0.880 5.350 4.470 -0.000 0.000 0.307 35 S C -0.995 173.685 174.600 0.134 0.000 1.094 35 S CA -0.513 57.770 58.200 0.139 0.000 1.070 35 S CB 1.089 64.352 63.200 0.106 0.000 1.019 35 S HN 0.513 nan 8.310 nan 0.000 0.480 36 V N 2.875 122.866 119.914 0.128 0.000 3.040 36 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 36 V C 0.007 176.159 176.094 0.097 0.000 1.115 36 V CA -0.606 61.775 62.300 0.135 0.000 0.998 36 V CB 2.055 33.979 31.823 0.168 0.000 1.042 36 V HN 0.866 nan 8.190 nan 0.000 0.433 37 S N 0.611 116.367 115.700 0.093 0.000 2.776 37 S HA 0.982 5.452 4.470 -0.000 0.000 0.292 37 S C -1.397 173.237 174.600 0.058 0.000 1.187 37 S CA 0.211 58.451 58.200 0.066 0.000 0.834 37 S CB 2.001 65.239 63.200 0.064 0.000 1.199 37 S HN 1.918 nan 8.310 nan 0.000 0.514 38 A N 1.777 124.621 122.820 0.039 0.000 2.599 38 A HA 0.744 5.064 4.320 -0.000 0.000 0.294 38 A C -3.186 174.405 177.584 0.012 0.000 1.055 38 A CA -1.079 50.972 52.037 0.023 0.000 0.683 38 A CB 1.085 20.089 19.000 0.006 0.000 1.278 38 A HN 0.561 nan 8.150 nan 0.000 0.412 39 P HA 0.255 nan 4.420 nan 0.000 0.275 39 P C 0.646 177.935 177.300 -0.018 0.000 1.228 39 P CA -0.280 62.810 63.100 -0.016 0.000 0.786 39 P CB 1.035 32.710 31.700 -0.041 0.000 0.927 40 L N 3.729 124.949 121.223 -0.005 0.000 2.044 40 L HA -0.078 4.261 4.340 -0.000 0.000 0.205 40 L C 2.503 179.359 176.870 -0.024 0.000 1.075 40 L CA 2.331 57.173 54.840 0.003 0.000 0.747 40 L CB -1.677 40.394 42.059 0.021 0.000 0.903 40 L HN 0.509 nan 8.230 nan 0.000 0.435 41 A N 0.466 123.259 122.820 -0.046 0.000 1.894 41 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 41 A C 0.207 177.734 177.584 -0.095 0.000 1.237 41 A CA 2.701 54.693 52.037 -0.076 0.000 0.660 41 A CB -2.374 16.581 19.000 -0.075 0.000 0.835 41 A HN 0.506 nan 8.150 nan 0.000 0.461 42 P HA -0.030 nan 4.420 nan 0.000 0.223 42 P C 0.475 177.766 177.300 -0.014 0.000 1.151 42 P CA 0.917 63.891 63.100 -0.210 0.000 0.787 42 P CB -0.024 31.356 31.700 -0.534 0.000 0.788 43 N N 0.002 118.706 118.700 0.007 0.000 2.251 43 N HA 0.115 4.854 4.740 -0.000 0.000 0.217 43 N C 0.712 176.292 175.510 0.117 0.000 1.124 43 N CA -0.071 53.044 53.050 0.109 0.000 0.843 43 N CB 0.138 38.685 38.487 0.100 0.000 1.024 43 N HN 0.317 nan 8.380 nan 0.000 0.501 44 I N -1.109 119.476 120.570 0.026 0.000 3.079 44 I HA 0.231 4.400 4.170 -0.000 0.000 0.295 44 I C 0.455 176.561 176.117 -0.019 0.000 1.094 44 I CA -0.710 60.584 61.300 -0.011 0.000 1.295 44 I CB 0.702 38.611 38.000 -0.150 0.000 1.443 44 I HN -0.009 nan 8.210 nan 0.000 0.607 45 N N 2.759 121.454 118.700 -0.008 0.000 3.201 45 N HA 0.297 5.037 4.740 -0.000 0.000 0.344 45 N C 0.541 175.989 175.510 -0.103 0.000 1.465 45 N CA -1.007 52.016 53.050 -0.045 0.000 0.731 45 N CB 1.682 40.222 38.487 0.090 0.000 1.677 45 N HN 0.697 nan 8.380 nan 0.000 0.631 46 L N -0.043 121.058 121.223 -0.203 0.000 2.079 46 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 46 L C 1.556 178.341 176.870 -0.143 0.000 1.081 46 L CA 1.312 56.006 54.840 -0.243 0.000 0.752 46 L CB -0.501 41.312 42.059 -0.410 0.000 0.896 46 L HN 0.551 nan 8.230 nan 0.000 0.433 47 H N -1.607 117.530 119.070 0.112 0.000 2.543 47 H HA 0.010 4.566 4.556 -0.000 0.000 0.269 47 H C 0.258 175.715 175.328 0.216 0.000 1.005 47 H CA 0.516 56.640 56.048 0.127 0.000 1.146 47 H CB -0.177 29.633 29.762 0.079 0.000 1.353 47 H HN 0.469 nan 8.280 nan 0.000 0.595 48 H N -0.411 118.707 119.070 0.080 0.000 3.080 48 H HA -0.167 4.389 4.556 -0.000 0.000 0.254 48 H C 0.615 175.993 175.328 0.084 0.000 1.179 48 H CA 0.955 57.042 56.048 0.065 0.000 1.144 48 H CB -1.571 28.223 29.762 0.054 0.000 1.261 48 H HN 0.569 nan 8.280 nan 0.000 0.333 52 A N 3.351 125.823 122.820 -0.580 0.000 1.940 52 A HA 0.052 4.371 4.320 -0.000 0.000 0.219 52 A C 2.033 179.257 177.584 -0.601 0.000 1.176 52 A CA 2.196 53.894 52.037 -0.565 0.000 0.631 52 A CB -1.326 17.272 19.000 -0.671 0.000 0.814 52 A HN 1.430 nan 8.150 nan 0.000 0.446 53 G N -1.196 106.666 108.800 -1.563 0.000 2.403 53 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 53 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 53 G C 1.790 176.573 174.900 -0.197 0.000 1.154 53 G CA 1.177 45.838 45.100 -0.732 0.000 0.784 53 G HN 0.489 nan 8.290 nan 0.000 0.538 54 S N 0.440 116.062 115.700 -0.131 0.000 2.368 54 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 54 S C 2.271 176.885 174.600 0.023 0.000 1.029 54 S CA 0.665 58.913 58.200 0.081 0.000 0.988 54 S CB -0.197 63.120 63.200 0.194 0.000 0.838 54 S HN 0.368 nan 8.310 nan 0.000 0.462 55 I N 0.201 120.786 120.570 0.026 0.000 2.163 55 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 55 I C 2.275 178.388 176.117 -0.007 0.000 1.085 55 I CA 1.670 62.996 61.300 0.043 0.000 1.347 55 I CB -0.406 37.695 38.000 0.169 0.000 1.044 55 I HN 0.312 nan 8.210 nan 0.000 0.408 56 Y N 1.629 121.899 120.300 -0.049 0.000 2.145 56 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 56 Y C 2.719 178.538 175.900 -0.136 0.000 1.145 56 Y CA 2.294 60.357 58.100 -0.063 0.000 1.148 56 Y CB -0.533 37.943 38.460 0.026 0.000 0.981 56 Y HN 0.059 nan 8.280 nan 0.000 0.507 57 T N 1.782 116.342 114.554 0.009 0.000 2.746 57 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 57 T C 1.177 175.706 174.700 -0.286 0.000 1.039 57 T CA 1.224 63.258 62.100 -0.110 0.000 1.142 57 T CB -0.544 68.319 68.868 -0.009 0.000 0.866 57 T HN 0.346 nan 8.240 nan 0.000 0.444 61 L N 1.586 122.615 121.223 -0.323 0.000 2.201 61 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 61 L C 2.558 179.400 176.870 -0.046 0.000 1.105 61 L CA 1.337 55.953 54.840 -0.374 0.000 0.775 61 L CB -0.646 40.769 42.059 -1.073 0.000 0.913 61 L HN 0.341 nan 8.230 nan 0.000 0.440 62 T N -0.413 114.086 114.554 -0.093 0.000 2.777 62 T HA -0.103 4.246 4.350 -0.000 0.000 0.266 62 T C 1.836 176.594 174.700 0.098 0.000 1.040 62 T CA 1.340 63.482 62.100 0.070 0.000 1.141 62 T CB -0.355 68.501 68.868 -0.020 0.000 0.868 62 T HN 0.546 nan 8.240 nan 0.000 0.444 63 G N -0.377 108.432 108.800 0.016 0.000 2.402 63 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 63 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 63 G C 1.359 176.075 174.900 -0.308 0.000 1.162 63 G CA 0.418 45.451 45.100 -0.111 0.000 0.777 63 G HN 0.567 nan 8.290 nan 0.000 0.539 64 W N 1.908 123.078 121.300 -0.217 0.000 2.335 64 W HA 0.100 4.759 4.660 -0.000 0.000 0.311 64 W C 1.840 178.436 176.519 0.128 0.000 1.213 64 W CA 1.214 58.548 57.345 -0.018 0.000 1.274 64 W CB -0.394 29.185 29.460 0.197 0.000 1.148 64 W HN 0.229 nan 8.180 nan 0.000 0.498 68 W N 1.610 122.668 121.300 -0.403 0.000 2.358 68 W HA -0.046 4.613 4.660 -0.000 0.000 0.303 68 W C 1.901 178.235 176.519 -0.309 0.000 1.208 68 W CA 2.488 59.590 57.345 -0.405 0.000 1.274 68 W CB -0.057 29.174 29.460 -0.382 0.000 1.138 68 W HN 0.251 nan 8.180 nan 0.000 0.515 69 L N 0.186 121.364 121.223 -0.076 0.000 2.046 69 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 69 L C 2.784 179.424 176.870 -0.384 0.000 1.077 69 L CA 1.154 55.813 54.840 -0.301 0.000 0.747 69 L CB -1.008 40.758 42.059 -0.488 0.000 0.896 69 L HN 0.004 nan 8.230 nan 0.000 0.432 70 Q N -0.082 119.480 119.800 -0.397 0.000 2.170 70 Q HA -0.219 4.121 4.340 -0.000 0.000 0.203 70 Q C 2.168 177.889 176.000 -0.465 0.000 0.976 70 Q CA 1.429 56.917 55.803 -0.525 0.000 0.858 70 Q CB -0.198 27.951 28.738 -0.981 0.000 0.907 70 Q HN 0.621 nan 8.270 nan 0.000 0.433 71 Q N -0.256 119.275 119.800 -0.448 0.000 2.119 71 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 71 Q C 2.070 177.823 176.000 -0.411 0.000 0.972 71 Q CA 0.820 56.383 55.803 -0.400 0.000 0.847 71 Q CB 0.101 28.591 28.738 -0.412 0.000 0.903 71 Q HN 0.349 nan 8.270 nan 0.000 0.433 72 Q N 0.519 120.007 119.800 -0.521 0.000 2.046 72 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 72 Q C 2.237 178.059 176.000 -0.297 0.000 0.975 72 Q CA 1.045 56.567 55.803 -0.468 0.000 0.836 72 Q CB -0.235 28.143 28.738 -0.600 0.000 0.896 72 Q HN 0.420 nan 8.270 nan 0.000 0.428 73 L N -0.098 120.966 121.223 -0.266 0.000 2.191 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 73 L C 1.597 178.361 176.870 -0.177 0.000 1.103 73 L CA 0.561 55.294 54.840 -0.179 0.000 0.769 73 L CB -0.185 41.787 42.059 -0.144 0.000 0.908 73 L HN 0.134 nan 8.230 nan 0.000 0.438 74 L N -0.892 120.200 121.223 -0.218 0.000 2.640 74 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 74 L C 0.623 177.398 176.870 -0.159 0.000 1.123 74 L CA 0.120 54.852 54.840 -0.181 0.000 0.900 74 L CB -0.757 41.179 42.059 -0.204 0.000 1.146 74 L HN 0.252 nan 8.230 nan 0.000 0.484 75 N N 0.334 118.927 118.700 -0.178 0.000 2.714 75 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 75 N C -0.773 174.652 175.510 -0.141 0.000 1.024 75 N CA 0.900 53.856 53.050 -0.157 0.000 0.726 75 N CB -0.643 37.775 38.487 -0.116 0.000 0.908 75 N HN 0.155 nan 8.380 nan 0.000 0.542 76 V N -1.308 118.505 119.914 -0.169 0.000 2.577 76 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 76 V C 0.238 176.243 176.094 -0.149 0.000 1.042 76 V CA -0.620 61.599 62.300 -0.135 0.000 0.872 76 V CB 1.914 33.664 31.823 -0.123 0.000 0.998 76 V HN 0.370 nan 8.190 nan 0.000 0.423 77 D N 2.863 123.200 120.400 -0.105 0.000 2.432 77 D HA 0.879 5.519 4.640 -0.000 0.000 0.258 77 D C 0.224 176.490 176.300 -0.058 0.000 1.146 77 D CA 0.104 54.050 54.000 -0.090 0.000 1.015 77 D CB 1.786 42.553 40.800 -0.055 0.000 1.107 77 D HN 1.541 nan 8.370 nan 0.000 0.529 78 G N -0.446 108.336 108.800 -0.029 0.000 2.329 78 G HA2 0.200 4.160 3.960 -0.000 0.000 0.308 78 G HA3 0.200 4.160 3.960 -0.000 0.000 0.308 78 G C -1.817 173.100 174.900 0.029 0.000 1.587 78 G CA -0.997 44.104 45.100 0.002 0.000 0.978 78 G HN 0.550 nan 8.290 nan 0.000 0.685 79 D N 0.632 121.072 120.400 0.067 0.000 2.312 79 D HA 0.371 5.010 4.640 -0.000 0.000 0.252 79 D C 0.644 177.011 176.300 0.111 0.000 1.150 79 D CA 0.247 54.319 54.000 0.121 0.000 0.870 79 D CB 1.684 42.568 40.800 0.140 0.000 1.153 79 D HN 0.372 nan 8.370 nan 0.000 0.457 80 I N 2.009 122.650 120.570 0.118 0.000 2.371 80 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 80 I C 0.042 176.337 176.117 0.296 0.000 1.028 80 I CA -0.501 60.839 61.300 0.067 0.000 1.345 80 I CB 1.088 38.823 38.000 -0.442 0.000 1.407 80 I HN -0.104 nan 8.210 nan 0.000 0.501 81 V N 6.849 126.924 119.914 0.269 0.000 2.789 81 V HA 0.344 4.464 4.120 -0.000 0.000 0.311 81 V C -0.497 175.724 176.094 0.211 0.000 1.073 81 V CA -0.781 61.677 62.300 0.263 0.000 0.921 81 V CB 2.350 34.275 31.823 0.169 0.000 1.009 81 V HN 0.428 nan 8.190 nan 0.000 0.426 82 L N 3.930 125.236 121.223 0.139 0.000 2.265 82 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 82 L C 0.959 177.799 176.870 -0.050 0.000 1.058 82 L CA 0.609 55.385 54.840 -0.106 0.000 0.809 82 L CB 1.111 43.102 42.059 -0.113 0.000 1.179 82 L HN 0.778 nan 8.230 nan 0.000 0.429 83 A N 3.993 126.760 122.820 -0.087 0.000 1.878 83 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 83 A C 0.366 177.920 177.584 -0.050 0.000 1.192 83 A CA 1.191 53.204 52.037 -0.040 0.000 0.619 83 A CB -0.297 18.685 19.000 -0.029 0.000 0.837 83 A HN 0.812 nan 8.150 nan 0.000 0.446 84 D N -3.011 117.333 120.400 -0.094 0.000 2.648 84 D HA 0.550 5.190 4.640 -0.000 0.000 0.244 84 D C -1.003 175.214 176.300 -0.138 0.000 1.244 84 D CA 0.177 54.130 54.000 -0.079 0.000 0.772 84 D CB 1.239 41.999 40.800 -0.067 0.000 1.379 84 D HN 0.556 nan 8.370 nan 0.000 0.428 85 A N 0.409 123.166 122.820 -0.105 0.000 2.594 85 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 85 A C -1.897 175.630 177.584 -0.096 0.000 1.071 85 A CA -0.760 51.138 52.037 -0.232 0.000 0.685 85 A CB 1.839 20.706 19.000 -0.222 0.000 1.285 85 A HN 0.732 nan 8.150 nan 0.000 0.405 86 H N 1.039 119.909 119.070 -0.333 0.000 2.589 86 H HA 0.745 5.301 4.556 -0.000 0.000 0.351 86 H C -1.780 173.434 175.328 -0.191 0.000 1.074 86 H CA -0.621 55.315 56.048 -0.187 0.000 1.203 86 H CB 1.286 30.952 29.762 -0.161 0.000 1.558 86 H HN 0.707 nan 8.280 nan 0.000 0.522 87 I N 5.098 125.623 120.570 -0.075 0.000 2.582 87 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 87 I C -1.263 174.674 176.117 -0.300 0.000 1.066 87 I CA -0.809 60.366 61.300 -0.208 0.000 1.053 87 I CB 1.608 39.615 38.000 0.012 0.000 1.241 87 I HN 0.632 nan 8.210 nan 0.000 0.421 88 R N 6.289 126.554 120.500 -0.391 0.000 2.480 88 R HA 0.384 4.724 4.340 -0.000 0.000 0.306 88 R C -1.891 174.256 176.300 -0.254 0.000 0.958 88 R CA -0.699 55.262 56.100 -0.232 0.000 0.861 88 R CB 1.823 32.001 30.300 -0.203 0.000 1.171 88 R HN 0.495 nan 8.270 nan 0.000 0.445 89 Y N 3.487 123.774 120.300 -0.022 0.000 2.404 89 Y HA 0.181 4.731 4.550 -0.000 0.000 0.344 89 Y C 1.314 177.200 175.900 -0.023 0.000 0.970 89 Y CA -0.369 57.719 58.100 -0.020 0.000 1.180 89 Y CB 0.973 39.428 38.460 -0.007 0.000 1.138 89 Y HN 0.459 nan 8.280 nan 0.000 0.510 90 L N 2.268 123.535 121.223 0.073 0.000 2.253 90 L HA 0.411 4.751 4.340 -0.000 0.000 0.205 90 L C 0.887 177.782 176.870 0.042 0.000 1.078 90 L CA 0.329 55.189 54.840 0.034 0.000 0.805 90 L CB 0.091 42.139 42.059 -0.019 0.000 0.963 90 L HN 0.646 nan 8.230 nan 0.000 0.459 91 A N -1.008 121.843 122.820 0.052 0.000 2.612 91 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 91 A C -2.719 174.901 177.584 0.060 0.000 1.075 91 A CA -0.968 51.096 52.037 0.044 0.000 0.680 91 A CB 0.581 19.598 19.000 0.028 0.000 1.279 91 A HN -0.199 nan 8.150 nan 0.000 0.411 92 P HA 0.346 nan 4.420 nan 0.000 0.271 92 P C -0.751 176.590 177.300 0.068 0.000 1.216 92 P CA -0.114 63.022 63.100 0.060 0.000 0.776 92 P CB 0.768 32.492 31.700 0.039 0.000 0.881 93 V N 2.981 122.945 119.914 0.082 0.000 2.348 93 V HA 0.124 4.243 4.120 -0.000 0.000 0.270 93 V C 1.362 177.505 176.094 0.081 0.000 1.037 93 V CA 0.144 62.491 62.300 0.078 0.000 0.872 93 V CB 0.460 32.332 31.823 0.082 0.000 1.002 93 V HN 0.735 nan 8.190 nan 0.000 0.464 94 T N -0.169 114.429 114.554 0.074 0.000 3.086 94 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 94 T C 0.576 175.318 174.700 0.070 0.000 1.074 94 T CA 0.408 62.554 62.100 0.076 0.000 0.988 94 T CB 0.087 68.995 68.868 0.066 0.000 0.988 94 T HN 0.762 nan 8.240 nan 0.000 0.530 95 S N -0.130 115.609 115.700 0.064 0.000 2.636 95 S HA 0.705 5.175 4.470 -0.000 0.000 0.268 95 S C -0.610 174.022 174.600 0.053 0.000 1.159 95 S CA -0.813 57.420 58.200 0.055 0.000 0.815 95 S CB 0.824 64.055 63.200 0.051 0.000 1.130 95 S HN 0.663 nan 8.310 nan 0.000 0.471 96 A N 2.486 125.333 122.820 0.045 0.000 2.563 96 A HA 0.480 4.800 4.320 -0.000 0.000 0.256 96 A C -1.709 175.909 177.584 0.056 0.000 1.056 96 A CA -0.092 51.971 52.037 0.043 0.000 0.775 96 A CB -1.042 17.979 19.000 0.036 0.000 0.973 96 A HN 0.644 nan 8.150 nan 0.000 0.516 97 P HA 0.383 nan 4.420 nan 0.000 0.281 97 P C -0.764 176.591 177.300 0.092 0.000 1.281 97 P CA -0.504 62.644 63.100 0.081 0.000 0.811 97 P CB 1.076 32.816 31.700 0.067 0.000 1.154 98 E N -0.122 120.161 120.200 0.139 0.000 2.182 98 E HA 0.365 4.715 4.350 -0.000 0.000 0.258 98 E C -1.012 175.714 176.600 0.210 0.000 0.879 98 E CA -0.811 55.677 56.400 0.147 0.000 0.754 98 E CB 1.710 31.485 29.700 0.124 0.000 1.162 98 E HN 0.114 nan 8.360 nan 0.000 0.419 99 V N 4.126 124.124 119.914 0.141 0.000 2.350 99 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 99 V C -0.066 176.114 176.094 0.143 0.000 1.028 99 V CA -0.621 61.750 62.300 0.119 0.000 0.860 99 V CB 0.834 32.671 31.823 0.023 0.000 0.990 99 V HN 0.532 nan 8.190 nan 0.000 0.453 100 K N 3.482 124.001 120.400 0.198 0.000 2.267 100 K HA 0.896 5.216 4.320 -0.000 0.000 0.246 100 K C -1.284 175.415 176.600 0.165 0.000 0.954 100 K CA -0.888 55.511 56.287 0.188 0.000 0.824 100 K CB 2.909 35.538 32.500 0.214 0.000 1.167 100 K HN 0.401 nan 8.250 nan 0.000 0.431 101 V N 1.545 121.556 119.914 0.162 0.000 3.077 101 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 101 V C -1.799 174.406 176.094 0.185 0.000 1.276 101 V CA -0.677 61.717 62.300 0.156 0.000 0.993 101 V CB 2.253 34.157 31.823 0.135 0.000 1.076 101 V HN 0.743 nan 8.190 nan 0.000 0.434 102 R N 3.847 124.449 120.500 0.170 0.000 2.854 102 R HA 0.442 4.781 4.340 -0.000 0.000 0.271 102 R C -1.402 175.030 176.300 0.220 0.000 0.994 102 R CA -0.643 55.580 56.100 0.204 0.000 0.945 102 R CB 2.168 32.557 30.300 0.149 0.000 1.194 102 R HN 0.790 nan 8.270 nan 0.000 0.476 103 W N 5.388 126.740 121.300 0.086 0.000 2.287 103 W HA 0.243 4.903 4.660 -0.000 0.000 0.313 103 W C -1.856 174.694 176.519 0.051 0.000 1.267 103 W CA -1.309 56.072 57.345 0.061 0.000 1.201 103 W CB 0.802 30.297 29.460 0.058 0.000 1.196 103 W HN 0.525 nan 8.180 nan 0.000 0.536 113 R N 0.009 120.488 120.500 -0.035 0.000 3.773 113 R HA -0.151 4.189 4.340 -0.000 0.000 0.514 113 R C 0.811 177.097 176.300 -0.023 0.000 0.241 113 R CA 1.602 57.684 56.100 -0.030 0.000 1.604 113 R CB -1.641 28.648 30.300 -0.018 0.000 1.012 113 R HN 0.578 nan 8.270 nan 0.000 0.561 114 G N 0.892 109.682 108.800 -0.017 0.000 3.452 114 G HA2 0.242 4.202 3.960 -0.000 0.000 0.258 114 G HA3 0.242 4.202 3.960 -0.000 0.000 0.258 114 G C -0.090 174.810 174.900 -0.001 0.000 1.305 114 G CA 0.179 45.273 45.100 -0.010 0.000 1.514 114 G HN 0.359 nan 8.290 nan 0.000 0.593 115 R N 0.297 120.798 120.500 0.002 0.000 2.686 115 R HA 0.367 4.707 4.340 -0.000 0.000 0.286 115 R C -0.373 175.938 176.300 0.019 0.000 0.969 115 R CA -0.858 55.249 56.100 0.011 0.000 0.898 115 R CB 1.418 31.725 30.300 0.012 0.000 1.183 115 R HN 0.111 nan 8.270 nan 0.000 0.456 116 K N 2.157 122.572 120.400 0.025 0.000 2.451 116 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 116 K C -1.206 175.420 176.600 0.043 0.000 1.020 116 K CA 0.242 56.549 56.287 0.034 0.000 1.008 116 K CB 0.747 33.267 32.500 0.035 0.000 0.917 116 K HN 0.620 nan 8.250 nan 0.000 0.478 117 A N 4.163 127.017 122.820 0.057 0.000 2.469 117 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 117 A C -1.472 176.169 177.584 0.094 0.000 1.098 117 A CA -0.948 51.135 52.037 0.077 0.000 0.737 117 A CB 1.224 20.280 19.000 0.094 0.000 1.312 117 A HN 0.796 nan 8.150 nan 0.000 0.414 118 K N -0.093 120.363 120.400 0.093 0.000 2.385 118 K HA 0.841 5.161 4.320 -0.000 0.000 0.248 118 K C -1.755 174.889 176.600 0.073 0.000 0.955 118 K CA -0.787 55.553 56.287 0.088 0.000 0.816 118 K CB 2.310 34.843 32.500 0.055 0.000 1.250 118 K HN 0.887 nan 8.250 nan 0.000 0.434 119 V N 1.447 121.395 119.914 0.057 0.000 2.891 119 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 119 V C -1.806 174.259 176.094 -0.048 0.000 1.171 119 V CA -0.785 61.465 62.300 -0.083 0.000 0.943 119 V CB 2.181 33.824 31.823 -0.301 0.000 1.037 119 V HN 0.831 nan 8.190 nan 0.000 0.427 120 K N 6.869 127.202 120.400 -0.113 0.000 2.253 120 K HA 0.622 4.942 4.320 -0.000 0.000 0.277 120 K C -1.042 175.507 176.600 -0.085 0.000 1.053 120 K CA -0.269 55.986 56.287 -0.054 0.000 0.892 120 K CB 1.305 33.767 32.500 -0.064 0.000 1.102 120 K HN 0.545 nan 8.250 nan 0.000 0.469 121 L N 2.872 124.125 121.223 0.049 0.000 2.329 121 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 121 L C -0.078 176.867 176.870 0.124 0.000 1.014 121 L CA -0.709 54.165 54.840 0.057 0.000 0.814 121 L CB 1.702 43.835 42.059 0.123 0.000 1.257 121 L HN 0.528 nan 8.230 nan 0.000 0.424 122 E N 2.677 122.929 120.200 0.086 0.000 2.113 122 E HA 0.436 4.785 4.350 -0.000 0.000 0.273 122 E C -1.225 175.464 176.600 0.148 0.000 0.924 122 E CA -0.516 55.944 56.400 0.101 0.000 0.764 122 E CB 2.446 32.172 29.700 0.044 0.000 1.104 122 E HN 0.206 nan 8.360 nan 0.000 0.406 123 V N 3.454 123.500 119.914 0.221 0.000 2.513 123 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 123 V C -0.207 175.928 176.094 0.067 0.000 1.035 123 V CA -0.777 61.612 62.300 0.148 0.000 0.889 123 V CB 1.696 33.573 31.823 0.089 0.000 0.988 123 V HN 0.649 nan 8.190 nan 0.000 0.440 124 Q N 3.224 123.044 119.800 0.034 0.000 2.365 124 Q HA 0.672 5.012 4.340 -0.000 0.000 0.269 124 Q C -1.261 174.648 176.000 -0.151 0.000 1.061 124 Q CA -0.694 55.043 55.803 -0.110 0.000 0.816 124 Q CB 3.255 31.928 28.738 -0.108 0.000 1.325 124 Q HN 0.663 nan 8.270 nan 0.000 0.446 125 L N 2.692 123.715 121.223 -0.334 0.000 2.325 125 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 125 L C -1.706 174.942 176.870 -0.369 0.000 1.004 125 L CA -0.463 54.254 54.840 -0.205 0.000 0.823 125 L CB 0.623 42.602 42.059 -0.133 0.000 1.236 125 L HN 0.515 nan 8.230 nan 0.000 0.415 126 F N 3.659 123.616 119.950 0.012 0.000 2.556 126 F HA 0.614 5.141 4.527 -0.000 0.000 0.327 126 F C -0.150 175.663 175.800 0.022 0.000 1.059 126 F CA -0.686 57.325 58.000 0.018 0.000 0.953 126 F CB 1.834 40.846 39.000 0.019 0.000 1.227 126 F HN 0.387 nan 8.300 nan 0.000 0.478 127 C N 2.798 122.229 119.300 0.220 0.000 2.505 127 C HA 0.404 4.864 4.460 -0.000 0.000 0.342 127 C C -0.580 174.483 174.990 0.122 0.000 1.121 127 C CA -0.792 58.308 59.018 0.136 0.000 1.306 127 C CB -0.657 27.138 27.740 0.092 0.000 1.897 127 C HN 0.941 nan 8.230 nan 0.000 0.446 128 D N 3.692 124.150 120.400 0.097 0.000 3.012 128 D HA -0.179 4.460 4.640 -0.000 0.000 0.222 128 D C 1.156 177.502 176.300 0.076 0.000 1.167 128 D CA 2.247 56.289 54.000 0.071 0.000 0.854 128 D CB -1.318 39.518 40.800 0.060 0.000 1.107 128 D HN 1.801 nan 8.370 nan 0.000 0.421 129 G N 0.179 109.044 108.800 0.107 0.000 2.176 129 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.232 129 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.232 129 G C 0.230 175.259 174.900 0.214 0.000 0.986 129 G CA 0.608 45.768 45.100 0.100 0.000 0.643 129 G HN 0.571 nan 8.290 nan 0.000 0.522 130 K N 0.485 121.019 120.400 0.224 0.000 2.159 130 K HA 0.657 4.977 4.320 -0.000 0.000 0.266 130 K C -0.006 176.703 176.600 0.181 0.000 0.975 130 K CA -1.052 55.350 56.287 0.192 0.000 0.865 130 K CB 0.966 33.526 32.500 0.101 0.000 1.087 130 K HN 0.174 nan 8.250 nan 0.000 0.446 131 L N 5.596 126.861 121.223 0.070 0.000 2.433 131 L HA 0.121 4.461 4.340 -0.000 0.000 0.275 131 L C -0.185 176.587 176.870 -0.162 0.000 1.128 131 L CA 0.346 55.020 54.840 -0.277 0.000 0.875 131 L CB 0.357 42.258 42.059 -0.264 0.000 1.171 131 L HN 0.831 nan 8.230 nan 0.000 0.463 132 C N 4.013 123.203 119.300 -0.184 0.000 3.019 132 C HA 0.761 5.220 4.460 -0.000 0.000 0.295 132 C C 0.786 175.726 174.990 -0.084 0.000 1.256 132 C CA 0.087 59.059 59.018 -0.076 0.000 1.706 132 C CB -1.031 26.701 27.740 -0.013 0.000 2.153 132 C HN 0.920 nan 8.230 nan 0.000 0.618 133 A N 0.274 122.986 122.820 -0.179 0.000 2.594 133 A HA 0.695 5.014 4.320 -0.000 0.000 0.296 133 A C -1.722 175.724 177.584 -0.230 0.000 1.061 133 A CA -0.366 51.549 52.037 -0.203 0.000 0.689 133 A CB 0.898 19.765 19.000 -0.223 0.000 1.280 133 A HN 0.373 nan 8.150 nan 0.000 0.406 134 Q N 0.237 119.908 119.800 -0.215 0.000 2.356 134 Q HA 0.680 5.020 4.340 -0.000 0.000 0.270 134 Q C -1.729 174.203 176.000 -0.112 0.000 1.058 134 Q CA -0.441 55.266 55.803 -0.160 0.000 0.802 134 Q CB 2.965 31.602 28.738 -0.167 0.000 1.303 134 Q HN 0.681 nan 8.270 nan 0.000 0.444 135 F N 1.893 121.717 119.950 -0.211 0.000 2.547 135 F HA 0.424 4.950 4.527 -0.000 0.000 0.316 135 F C -1.488 174.254 175.800 -0.097 0.000 1.121 135 F CA -0.575 57.319 58.000 -0.177 0.000 0.911 135 F CB 1.658 40.556 39.000 -0.171 0.000 1.179 135 F HN 0.398 nan 8.300 nan 0.000 0.443 136 D N 4.407 124.473 120.400 -0.557 0.000 2.471 136 D HA 0.452 5.091 4.640 -0.000 0.000 0.245 136 D C -0.505 175.407 176.300 -0.648 0.000 1.116 136 D CA -0.220 53.558 54.000 -0.370 0.000 0.853 136 D CB 1.981 42.680 40.800 -0.168 0.000 1.123 136 D HN 0.823 nan 8.370 nan 0.000 0.540 137 G N 1.064 109.620 108.800 -0.407 0.000 2.542 137 G HA2 0.494 4.453 3.960 -0.000 0.000 0.311 137 G HA3 0.494 4.453 3.960 -0.000 0.000 0.311 137 G C -1.225 173.610 174.900 -0.109 0.000 1.298 137 G CA -0.576 44.309 45.100 -0.359 0.000 0.973 137 G HN 0.307 nan 8.290 nan 0.000 0.487 138 L N 2.064 123.161 121.223 -0.209 0.000 2.262 138 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 138 L C -1.290 175.500 176.870 -0.134 0.000 1.035 138 L CA -0.990 53.800 54.840 -0.082 0.000 0.820 138 L CB 0.040 42.056 42.059 -0.072 0.000 1.204 138 L HN 0.461 nan 8.230 nan 0.000 0.424 139 Y N 3.453 123.780 120.300 0.044 0.000 2.420 139 Y HA 0.688 5.237 4.550 -0.000 0.000 0.334 139 Y C -0.053 175.885 175.900 0.063 0.000 1.094 139 Y CA -0.745 57.402 58.100 0.079 0.000 1.126 139 Y CB 1.911 40.432 38.460 0.102 0.000 1.217 139 Y HN 0.246 nan 8.280 nan 0.000 0.462 140 V N 1.496 121.542 119.914 0.220 0.000 2.604 140 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 140 V C -0.604 175.572 176.094 0.136 0.000 1.043 140 V CA -0.887 61.501 62.300 0.146 0.000 0.888 140 V CB 1.933 33.815 31.823 0.099 0.000 0.995 140 V HN 0.743 nan 8.190 nan 0.000 0.429 141 S N 3.712 119.475 115.700 0.106 0.000 2.498 141 S HA 0.614 5.084 4.470 -0.000 0.000 0.324 141 S C -0.783 173.848 174.600 0.052 0.000 1.071 141 S CA -0.428 57.812 58.200 0.066 0.000 1.113 141 S CB 0.836 64.066 63.200 0.049 0.000 0.976 141 S HN 0.501 nan 8.310 nan 0.000 0.462 142 V N 8.781 128.726 119.914 0.052 0.000 2.313 142 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 142 V C -1.718 174.396 176.094 0.034 0.000 1.017 142 V CA -1.744 60.583 62.300 0.045 0.000 0.823 142 V CB 1.051 32.907 31.823 0.055 0.000 1.010 142 V HN 0.726 nan 8.190 nan 0.000 0.443 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.106 63.100 0.010 0.000 0.800 143 P CB 0.000 31.700 31.700 0.000 0.000 0.726