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 3g20_1_B DATA FIRST_RESID 18 DATA SEQUENCE SLVVPNLMGN KDKADRQKVM SDLVALESTL DMYRLDNNRY PTTEQGLRAL DATA SEQUENCE VSKPTVQPEP RNYRQDGYIR RLPQDPWGGD YQLLNPGQYS DIDIFSPGPD DATA SEQUENCE GVPNTEDDIG NWTLGNAQP 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.601 174.600 0.002 0.000 1.055 18 S CA 0.000 58.201 58.200 0.002 0.000 1.107 18 S CB 0.000 63.201 63.200 0.002 0.000 0.593 19 L N 3.273 124.498 121.223 0.003 0.000 2.325 19 L HA 0.609 4.946 4.340 -0.004 0.000 0.279 19 L C -0.234 176.638 176.870 0.003 0.000 1.054 19 L CA -0.878 53.964 54.840 0.003 0.000 0.804 19 L CB 1.670 43.731 42.059 0.003 0.000 1.200 19 L HN 0.060 nan 8.230 nan 0.000 0.436 20 V N 3.676 123.592 119.914 0.003 0.000 2.555 20 V HA 0.100 4.218 4.120 -0.004 0.000 0.286 20 V C 0.292 176.389 176.094 0.005 0.000 1.044 20 V CA -0.325 61.977 62.300 0.004 0.000 1.026 20 V CB 1.460 33.286 31.823 0.004 0.000 0.981 20 V HN 0.397 nan 8.190 nan 0.000 0.480 21 V N 7.336 127.253 119.914 0.006 0.000 2.394 21 V HA 0.340 4.457 4.120 -0.004 0.000 0.282 21 V C -1.918 174.180 176.094 0.008 0.000 1.031 21 V CA -1.666 60.638 62.300 0.006 0.000 0.881 21 V CB 1.389 33.216 31.823 0.007 0.000 0.982 21 V HN 0.846 nan 8.190 nan 0.000 0.451 22 P HA 0.198 nan 4.420 nan 0.000 0.265 22 P C -0.170 177.138 177.300 0.012 0.000 1.193 22 P CA 0.161 63.267 63.100 0.010 0.000 0.765 22 P CB 0.330 32.036 31.700 0.010 0.000 0.823 23 N N 1.361 120.069 118.700 0.013 0.000 2.471 23 N HA 0.045 4.783 4.740 -0.004 0.000 0.270 23 N C 0.593 176.114 175.510 0.018 0.000 1.490 23 N CA -0.137 52.923 53.050 0.016 0.000 0.850 23 N CB -0.295 38.200 38.487 0.014 0.000 1.411 23 N HN 0.151 nan 8.380 nan 0.000 0.488 24 L N 0.393 121.627 121.223 0.019 0.000 1.989 24 L HA 0.023 4.360 4.340 -0.004 0.000 0.211 24 L C 1.375 178.261 176.870 0.027 0.000 1.071 24 L CA 1.907 56.760 54.840 0.021 0.000 0.749 24 L CB -0.132 41.939 42.059 0.021 0.000 0.890 24 L HN 0.278 nan 8.230 nan 0.000 0.431 25 M N -1.361 118.260 119.600 0.035 0.000 2.465 25 M HA 0.219 4.696 4.480 -0.004 0.000 0.249 25 M C 2.095 178.427 176.300 0.053 0.000 1.130 25 M CA 0.793 56.123 55.300 0.050 0.000 1.067 25 M CB -1.434 31.206 32.600 0.066 0.000 1.394 25 M HN 0.346 nan 8.290 nan 0.000 0.483 26 G N 1.781 110.606 108.800 0.041 0.000 2.476 26 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.218 26 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.218 26 G C 1.398 176.321 174.900 0.039 0.000 1.164 26 G CA 1.477 46.600 45.100 0.040 0.000 0.768 26 G HN 0.463 nan 8.290 nan 0.000 0.560 27 N N -0.239 118.478 118.700 0.029 0.000 2.216 27 N HA -0.005 4.733 4.740 -0.004 0.000 0.183 27 N C 2.015 177.538 175.510 0.021 0.000 1.017 27 N CA 1.023 54.086 53.050 0.021 0.000 0.861 27 N CB -0.114 38.381 38.487 0.013 0.000 0.986 27 N HN 0.298 nan 8.380 nan 0.000 0.428 28 K N 0.882 121.297 120.400 0.025 0.000 2.057 28 K HA -0.174 4.143 4.320 -0.004 0.000 0.206 28 K C 1.319 177.943 176.600 0.039 0.000 1.050 28 K CA 1.480 57.777 56.287 0.017 0.000 0.935 28 K CB -0.057 32.456 32.500 0.021 0.000 0.715 28 K HN 0.099 nan 8.250 nan 0.000 0.439 29 D N 0.549 121.002 120.400 0.088 0.000 2.123 29 D HA -0.203 4.434 4.640 -0.004 0.000 0.196 29 D C 1.946 178.314 176.300 0.113 0.000 0.992 29 D CA 1.500 55.590 54.000 0.151 0.000 0.833 29 D CB 0.131 41.015 40.800 0.140 0.000 0.954 29 D HN 0.156 nan 8.370 nan 0.000 0.455 30 K N -0.259 120.180 120.400 0.065 0.000 2.025 30 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 30 K C 2.046 178.661 176.600 0.026 0.000 1.049 30 K CA 1.245 57.559 56.287 0.045 0.000 0.933 30 K CB -0.247 32.271 32.500 0.029 0.000 0.714 30 K HN 0.139 nan 8.250 nan 0.000 0.438 31 A N 1.432 124.256 122.820 0.006 0.000 1.908 31 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 31 A C 1.688 179.243 177.584 -0.050 0.000 1.181 31 A CA 2.117 54.141 52.037 -0.022 0.000 0.627 31 A CB -0.662 18.317 19.000 -0.034 0.000 0.818 31 A HN 0.419 nan 8.150 nan 0.000 0.445 32 D N -0.622 119.736 120.400 -0.070 0.000 2.117 32 D HA -0.096 4.541 4.640 -0.004 0.000 0.198 32 D C 2.203 178.465 176.300 -0.063 0.000 0.982 32 D CA 1.050 54.937 54.000 -0.189 0.000 0.828 32 D CB -0.338 40.238 40.800 -0.374 0.000 0.967 32 D HN 0.451 nan 8.370 nan 0.000 0.464 33 R N 0.386 120.931 120.500 0.075 0.000 2.096 33 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 33 R C 2.319 178.648 176.300 0.049 0.000 1.127 33 R CA 0.963 57.133 56.100 0.117 0.000 0.968 33 R CB -0.189 30.180 30.300 0.115 0.000 0.861 33 R HN 0.263 nan 8.270 nan 0.000 0.440 34 Q N 0.924 120.734 119.800 0.016 0.000 2.084 34 Q HA -0.230 4.108 4.340 -0.004 0.000 0.202 34 Q C 1.952 177.946 176.000 -0.010 0.000 0.978 34 Q CA 1.694 57.497 55.803 -0.001 0.000 0.844 34 Q CB 0.080 28.813 28.738 -0.008 0.000 0.898 34 Q HN -0.043 nan 8.270 nan 0.000 0.426 35 K N -0.054 120.331 120.400 -0.025 0.000 2.057 35 K HA -0.122 4.196 4.320 -0.004 0.000 0.207 35 K C 1.761 178.368 176.600 0.011 0.000 1.049 35 K CA 1.688 57.958 56.287 -0.030 0.000 0.931 35 K CB -0.689 31.767 32.500 -0.075 0.000 0.714 35 K HN 0.135 nan 8.250 nan 0.000 0.440 36 V N 0.961 120.905 119.914 0.050 0.000 2.287 36 V HA -0.286 3.831 4.120 -0.004 0.000 0.248 36 V C 2.400 178.532 176.094 0.063 0.000 1.053 36 V CA 1.990 64.381 62.300 0.153 0.000 1.027 36 V CB -0.511 31.450 31.823 0.230 0.000 0.646 36 V HN 0.350 nan 8.190 nan 0.000 0.447 37 M N -0.262 119.349 119.600 0.018 0.000 2.117 37 M HA -0.126 4.352 4.480 -0.004 0.000 0.262 37 M C 2.392 178.663 176.300 -0.048 0.000 1.065 37 M CA 1.698 56.981 55.300 -0.028 0.000 1.114 37 M CB -1.666 30.916 32.600 -0.030 0.000 1.361 37 M HN 0.360 nan 8.290 nan 0.000 0.408 38 S N 0.766 116.443 115.700 -0.038 0.000 2.368 38 S HA -0.141 4.326 4.470 -0.004 0.000 0.225 38 S C 1.508 176.060 174.600 -0.080 0.000 1.030 38 S CA 1.277 59.447 58.200 -0.049 0.000 0.999 38 S CB -0.321 62.858 63.200 -0.036 0.000 0.844 38 S HN 0.419 nan 8.310 nan 0.000 0.459 39 D N 1.592 121.933 120.400 -0.099 0.000 2.123 39 D HA -0.049 4.589 4.640 -0.004 0.000 0.196 39 D C 1.857 177.978 176.300 -0.299 0.000 0.992 39 D CA 0.804 54.676 54.000 -0.213 0.000 0.833 39 D CB -0.382 40.244 40.800 -0.291 0.000 0.954 39 D HN 0.315 nan 8.370 nan 0.000 0.455 40 L N 0.162 121.235 121.223 -0.249 0.000 2.093 40 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 40 L C 2.488 179.268 176.870 -0.150 0.000 1.085 40 L CA 0.450 55.155 54.840 -0.225 0.000 0.755 40 L CB -0.260 41.710 42.059 -0.149 0.000 0.904 40 L HN -0.052 nan 8.230 nan 0.000 0.435 41 V N 0.081 119.929 119.914 -0.111 0.000 2.358 41 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 41 V C 2.762 178.815 176.094 -0.068 0.000 1.047 41 V CA 1.771 64.027 62.300 -0.073 0.000 1.035 41 V CB -0.773 31.018 31.823 -0.053 0.000 0.658 41 V HN 0.465 nan 8.190 nan 0.000 0.452 42 A N -0.173 122.597 122.820 -0.082 0.000 1.877 42 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 42 A C 2.215 179.756 177.584 -0.071 0.000 1.186 42 A CA 1.891 53.888 52.037 -0.067 0.000 0.620 42 A CB -0.589 18.367 19.000 -0.073 0.000 0.822 42 A HN 0.492 nan 8.150 nan 0.000 0.443 43 L N -0.694 120.454 121.223 -0.124 0.000 2.046 43 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 43 L C 2.655 179.479 176.870 -0.078 0.000 1.077 43 L CA 1.593 56.362 54.840 -0.119 0.000 0.747 43 L CB -0.602 41.334 42.059 -0.206 0.000 0.896 43 L HN 0.474 nan 8.230 nan 0.000 0.432 44 E N -0.576 119.576 120.200 -0.080 0.000 2.085 44 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 44 E C 2.349 178.950 176.600 0.002 0.000 0.994 44 E CA 1.559 57.929 56.400 -0.051 0.000 0.801 44 E CB -0.135 29.534 29.700 -0.051 0.000 0.743 44 E HN 0.337 nan 8.360 nan 0.000 0.453 45 S N 0.309 116.011 115.700 0.003 0.000 2.370 45 S HA -0.185 4.282 4.470 -0.004 0.000 0.226 45 S C 2.274 176.908 174.600 0.058 0.000 1.033 45 S CA 2.182 60.400 58.200 0.030 0.000 1.011 45 S CB -0.405 62.805 63.200 0.018 0.000 0.852 45 S HN 0.498 nan 8.310 nan 0.000 0.457 46 T N -0.019 114.568 114.554 0.054 0.000 2.857 46 T HA 0.102 4.449 4.350 -0.004 0.000 0.266 46 T C 1.873 176.626 174.700 0.088 0.000 1.048 46 T CA 1.063 63.225 62.100 0.102 0.000 1.139 46 T CB -0.617 68.317 68.868 0.110 0.000 0.874 46 T HN 0.376 nan 8.240 nan 0.000 0.455 47 L N 1.109 122.367 121.223 0.057 0.000 2.083 47 L HA -0.058 4.280 4.340 -0.004 0.000 0.209 47 L C 2.612 179.638 176.870 0.260 0.000 1.083 47 L CA 1.486 56.390 54.840 0.107 0.000 0.752 47 L CB -0.566 41.508 42.059 0.026 0.000 0.899 47 L HN 0.192 nan 8.230 nan 0.000 0.433 48 D N -0.552 119.973 120.400 0.207 0.000 2.144 48 D HA -0.164 4.474 4.640 -0.004 0.000 0.199 48 D C 2.271 178.617 176.300 0.077 0.000 0.984 48 D CA 1.134 55.238 54.000 0.173 0.000 0.834 48 D CB -0.054 40.820 40.800 0.124 0.000 0.955 48 D HN 0.171 nan 8.370 nan 0.000 0.465 49 M N -0.537 119.109 119.600 0.078 0.000 2.132 49 M HA -0.134 4.344 4.480 -0.004 0.000 0.263 49 M C 2.171 178.428 176.300 -0.071 0.000 1.065 49 M CA 0.967 56.317 55.300 0.083 0.000 1.122 49 M CB -1.305 31.429 32.600 0.224 0.000 1.365 49 M HN 0.137 nan 8.290 nan 0.000 0.411 50 Y N 0.967 120.964 120.300 -0.504 0.000 2.128 50 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 50 Y C 2.811 178.467 175.900 -0.406 0.000 1.154 50 Y CA 2.169 59.730 58.100 -0.899 0.000 1.149 50 Y CB -0.184 37.839 38.460 -0.728 0.000 0.976 50 Y HN 0.176 nan 8.280 nan 0.000 0.505 51 R N 0.138 120.615 120.500 -0.039 0.000 2.092 51 R HA -0.139 4.198 4.340 -0.004 0.000 0.231 51 R C 2.173 178.371 176.300 -0.170 0.000 1.119 51 R CA 1.577 57.558 56.100 -0.198 0.000 0.970 51 R CB -0.416 29.576 30.300 -0.515 0.000 0.864 51 R HN 0.455 nan 8.270 nan 0.000 0.440 52 L N 0.693 121.851 121.223 -0.109 0.000 2.042 52 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 52 L C 1.801 178.626 176.870 -0.076 0.000 1.076 52 L CA 1.420 56.218 54.840 -0.070 0.000 0.749 52 L CB -0.374 41.671 42.059 -0.023 0.000 0.893 52 L HN 0.238 nan 8.230 nan 0.000 0.432 53 D N -0.594 119.746 120.400 -0.101 0.000 2.137 53 D HA -0.090 4.547 4.640 -0.004 0.000 0.202 53 D C 1.632 177.850 176.300 -0.138 0.000 0.970 53 D CA 1.020 54.963 54.000 -0.095 0.000 0.837 53 D CB -0.067 40.698 40.800 -0.058 0.000 0.981 53 D HN 0.287 nan 8.370 nan 0.000 0.475 54 N N 0.121 118.688 118.700 -0.222 0.000 2.184 54 N HA -0.019 4.718 4.740 -0.004 0.000 0.206 54 N C -0.019 175.420 175.510 -0.119 0.000 1.151 54 N CA 0.009 52.937 53.050 -0.203 0.000 0.878 54 N CB 0.665 38.912 38.487 -0.400 0.000 1.014 54 N HN -0.037 nan 8.380 nan 0.000 0.512 55 N N 1.134 119.762 118.700 -0.121 0.000 2.741 55 N HA -0.218 4.519 4.740 -0.004 0.000 0.250 55 N C -0.809 174.642 175.510 -0.098 0.000 1.115 55 N CA 1.022 54.012 53.050 -0.100 0.000 0.724 55 N CB -0.702 37.748 38.487 -0.061 0.000 1.090 55 N HN 0.629 nan 8.380 nan 0.000 0.558 56 R N -3.155 117.276 120.500 -0.114 0.000 2.774 56 R HA 0.410 4.748 4.340 -0.004 0.000 0.279 56 R C -1.381 174.888 176.300 -0.052 0.000 1.022 56 R CA -0.983 55.061 56.100 -0.092 0.000 0.855 56 R CB 0.302 30.620 30.300 0.031 0.000 1.279 56 R HN -0.094 nan 8.270 nan 0.000 0.485 57 Y N 0.232 120.603 120.300 0.117 0.000 2.354 57 Y HA 0.450 4.998 4.550 -0.003 0.000 0.322 57 Y C -1.927 173.959 175.900 -0.024 0.000 1.253 57 Y CA -2.423 55.690 58.100 0.022 0.000 1.272 57 Y CB 0.607 39.048 38.460 -0.031 0.000 1.255 57 Y HN 0.440 nan 8.280 nan 0.000 0.500 58 P HA 0.007 nan 4.420 nan 0.000 0.267 58 P C -0.216 177.097 177.300 0.022 0.000 1.200 58 P CA -0.138 62.906 63.100 -0.094 0.000 0.772 58 P CB 0.269 31.808 31.700 -0.268 0.000 0.855 59 T N -1.247 113.334 114.554 0.045 0.000 2.726 59 T HA 0.064 4.411 4.350 -0.004 0.000 0.294 59 T C 1.306 176.020 174.700 0.024 0.000 1.013 59 T CA -0.059 62.068 62.100 0.045 0.000 0.996 59 T CB -0.409 68.486 68.868 0.046 0.000 1.016 59 T HN 0.283 nan 8.240 nan 0.000 0.529 60 T N 0.977 115.548 114.554 0.029 0.000 2.759 60 T HA -0.098 4.249 4.350 -0.004 0.000 0.269 60 T C 1.785 176.495 174.700 0.017 0.000 1.042 60 T CA 1.796 63.911 62.100 0.025 0.000 1.140 60 T CB -0.413 68.477 68.868 0.036 0.000 0.864 60 T HN 0.703 nan 8.240 nan 0.000 0.455 61 E N 1.219 121.431 120.200 0.020 0.000 2.107 61 E HA -0.037 4.310 4.350 -0.004 0.000 0.191 61 E C 2.390 178.998 176.600 0.013 0.000 0.982 61 E CA 0.868 57.278 56.400 0.016 0.000 0.809 61 E CB -0.250 29.461 29.700 0.019 0.000 0.756 61 E HN 0.557 nan 8.360 nan 0.000 0.459 62 Q N -0.225 119.584 119.800 0.016 0.000 2.123 62 Q HA 0.116 4.454 4.340 -0.004 0.000 0.199 62 Q C 0.988 176.987 176.000 -0.002 0.000 0.966 62 Q CA 0.677 56.489 55.803 0.014 0.000 0.845 62 Q CB -0.024 28.732 28.738 0.031 0.000 0.907 62 Q HN 0.277 nan 8.270 nan 0.000 0.439 63 G N 0.225 109.016 108.800 -0.016 0.000 2.752 63 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.234 63 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.234 63 G C 0.247 175.118 174.900 -0.049 0.000 1.367 63 G CA -0.152 44.931 45.100 -0.028 0.000 0.879 63 G HN 0.256 nan 8.290 nan 0.000 0.563 64 L N -0.480 120.718 121.223 -0.042 0.000 2.275 64 L HA -0.027 4.310 4.340 -0.004 0.000 0.215 64 L C 2.975 179.844 176.870 -0.001 0.000 1.119 64 L CA 1.541 56.356 54.840 -0.041 0.000 0.790 64 L CB -0.373 41.672 42.059 -0.024 0.000 0.919 64 L HN 0.593 nan 8.230 nan 0.000 0.443 65 R N 1.163 121.671 120.500 0.014 0.000 2.159 65 R HA -0.140 4.197 4.340 -0.004 0.000 0.237 65 R C 2.122 178.467 176.300 0.075 0.000 1.131 65 R CA 1.442 57.566 56.100 0.041 0.000 0.982 65 R CB -0.614 29.704 30.300 0.030 0.000 0.868 65 R HN 0.307 nan 8.270 nan 0.000 0.453 66 A N 0.203 123.060 122.820 0.062 0.000 2.076 66 A HA -0.097 4.221 4.320 -0.004 0.000 0.220 66 A C 2.043 179.828 177.584 0.336 0.000 1.160 66 A CA 1.309 53.433 52.037 0.146 0.000 0.653 66 A CB -0.531 18.508 19.000 0.064 0.000 0.801 66 A HN 0.385 nan 8.150 nan 0.000 0.455 67 L N -1.010 120.340 121.223 0.211 0.000 2.291 67 L HA -0.091 4.247 4.340 -0.004 0.000 0.214 67 L C 2.221 179.315 176.870 0.373 0.000 1.120 67 L CA 0.480 55.513 54.840 0.323 0.000 0.799 67 L CB -0.267 41.883 42.059 0.151 0.000 0.925 67 L HN 0.252 nan 8.230 nan 0.000 0.446 68 V N -1.534 118.538 119.914 0.265 0.000 2.426 68 V HA 0.007 4.124 4.120 -0.004 0.000 0.242 68 V C 0.967 177.207 176.094 0.244 0.000 1.036 68 V CA 1.123 63.544 62.300 0.201 0.000 1.044 68 V CB 0.131 32.025 31.823 0.119 0.000 0.688 68 V HN 0.565 nan 8.190 nan 0.000 0.462 69 S N -1.388 114.458 115.700 0.243 0.000 2.596 69 S HA 0.441 4.909 4.470 -0.004 0.000 0.270 69 S C -0.789 173.756 174.600 -0.092 0.000 1.155 69 S CA -0.849 57.456 58.200 0.175 0.000 0.827 69 S CB 1.978 65.221 63.200 0.070 0.000 1.130 69 S HN 0.229 nan 8.310 nan 0.000 0.467 70 K N 1.913 121.994 120.400 -0.532 0.000 2.491 70 K HA 0.169 4.486 4.320 -0.004 0.000 0.279 70 K C -2.201 174.179 176.600 -0.366 0.000 1.026 70 K CA -0.991 54.699 56.287 -0.996 0.000 1.070 70 K CB -0.076 31.968 32.500 -0.760 0.000 0.887 70 K HN 0.410 nan 8.250 nan 0.000 0.481 71 P HA -0.019 nan 4.420 nan 0.000 0.268 71 P C 0.138 177.398 177.300 -0.067 0.000 1.205 71 P CA -0.137 62.920 63.100 -0.072 0.000 0.771 71 P CB 1.067 32.776 31.700 0.015 0.000 0.858 72 T N -1.417 113.114 114.554 -0.038 0.000 3.081 72 T HA 0.102 4.449 4.350 -0.004 0.000 0.255 72 T C 0.756 175.450 174.700 -0.011 0.000 1.113 72 T CA 0.130 62.214 62.100 -0.027 0.000 1.082 72 T CB -0.187 68.669 68.868 -0.020 0.000 0.939 72 T HN 0.117 nan 8.240 nan 0.000 0.506 73 V N 2.673 122.586 119.914 -0.001 0.000 2.567 73 V HA 0.292 4.410 4.120 -0.004 0.000 0.289 73 V C 0.378 176.482 176.094 0.017 0.000 1.049 73 V CA -1.056 61.249 62.300 0.009 0.000 0.969 73 V CB 1.553 33.383 31.823 0.013 0.000 0.995 73 V HN 0.400 nan 8.190 nan 0.000 0.471 74 Q N 4.449 124.259 119.800 0.018 0.000 2.417 74 Q HA 0.245 4.583 4.340 -0.004 0.000 0.241 74 Q C -2.214 173.807 176.000 0.035 0.000 1.008 74 Q CA -1.280 54.538 55.803 0.025 0.000 0.901 74 Q CB 0.695 29.445 28.738 0.019 0.000 1.259 74 Q HN 0.501 nan 8.270 nan 0.000 0.489 75 P HA 0.072 nan 4.420 nan 0.000 0.281 75 P C -0.584 176.747 177.300 0.052 0.000 1.252 75 P CA -0.119 63.007 63.100 0.044 0.000 0.778 75 P CB 0.632 32.361 31.700 0.049 0.000 0.895 76 E N 4.834 125.055 120.200 0.036 0.000 2.366 76 E HA 0.093 4.440 4.350 -0.004 0.000 0.266 76 E C -1.708 174.919 176.600 0.045 0.000 1.015 76 E CA -1.683 54.736 56.400 0.031 0.000 0.906 76 E CB 0.139 29.849 29.700 0.016 0.000 0.979 76 E HN 0.321 nan 8.360 nan 0.000 0.443 77 P HA 0.027 nan 4.420 nan 0.000 0.271 77 P C -0.075 177.249 177.300 0.040 0.000 1.216 77 P CA -0.044 63.090 63.100 0.056 0.000 0.771 77 P CB 0.992 32.751 31.700 0.098 0.000 0.864 78 R N 3.072 123.576 120.500 0.007 0.000 2.092 78 R HA -0.101 4.237 4.340 -0.004 0.000 0.231 78 R C 0.729 177.037 176.300 0.015 0.000 1.119 78 R CA 1.559 57.662 56.100 0.006 0.000 0.970 78 R CB -0.206 30.086 30.300 -0.012 0.000 0.864 78 R HN 0.401 nan 8.270 nan 0.000 0.440 79 N N -0.633 118.072 118.700 0.008 0.000 2.646 79 N HA -0.008 4.730 4.740 -0.004 0.000 0.296 79 N C -1.954 173.575 175.510 0.030 0.000 1.886 79 N CA -0.460 52.596 53.050 0.010 0.000 0.855 79 N CB -0.072 38.401 38.487 -0.023 0.000 1.336 79 N HN 0.135 nan 8.380 nan 0.000 0.496 80 Y N 1.460 121.746 120.300 -0.024 0.000 2.537 80 Y HA 0.220 4.767 4.550 -0.005 0.000 0.339 80 Y C 0.892 176.796 175.900 0.007 0.000 1.066 80 Y CA -0.404 57.711 58.100 0.025 0.000 1.357 80 Y CB 0.321 38.803 38.460 0.036 0.000 1.175 80 Y HN 0.132 nan 8.280 nan 0.000 0.525 81 R N 4.999 125.254 120.500 -0.409 0.000 2.504 81 R HA -0.128 4.209 4.340 -0.004 0.000 0.291 81 R C 1.547 177.709 176.300 -0.231 0.000 0.974 81 R CA 0.612 56.459 56.100 -0.422 0.000 1.077 81 R CB 0.458 30.232 30.300 -0.877 0.000 0.926 81 R HN 0.965 nan 8.270 nan 0.000 0.407 82 Q N 2.860 122.620 119.800 -0.067 0.000 2.112 82 Q HA -0.258 4.080 4.340 -0.004 0.000 0.206 82 Q C 0.339 176.354 176.000 0.025 0.000 0.987 82 Q CA 2.152 57.975 55.803 0.032 0.000 0.858 82 Q CB 0.186 28.927 28.738 0.006 0.000 0.905 82 Q HN 0.704 nan 8.270 nan 0.000 0.420 83 D N -0.629 119.723 120.400 -0.080 0.000 2.355 83 D HA 0.108 4.746 4.640 -0.004 0.000 0.218 83 D C 0.822 177.078 176.300 -0.075 0.000 1.004 83 D CA 0.949 54.910 54.000 -0.065 0.000 0.880 83 D CB 0.346 41.090 40.800 -0.093 0.000 0.911 83 D HN 0.460 nan 8.370 nan 0.000 0.528 84 G N 0.375 109.065 108.800 -0.184 0.000 2.741 84 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.222 84 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.222 84 G C -0.035 174.529 174.900 -0.561 0.000 1.364 84 G CA -0.232 44.740 45.100 -0.214 0.000 0.866 84 G HN 0.261 nan 8.290 nan 0.000 0.555 85 Y N -0.760 119.544 120.300 0.007 0.000 2.444 85 Y HA 0.613 5.161 4.550 -0.004 0.000 0.252 85 Y C 1.377 177.294 175.900 0.029 0.000 1.091 85 Y CA 0.368 58.473 58.100 0.008 0.000 1.276 85 Y CB 0.823 39.319 38.460 0.059 0.000 1.170 85 Y HN 0.599 nan 8.280 nan 0.000 0.517 86 I N -0.364 120.298 120.570 0.153 0.000 2.722 86 I HA 0.251 4.419 4.170 -0.004 0.000 0.295 86 I C 0.669 176.826 176.117 0.067 0.000 1.161 86 I CA -0.813 60.542 61.300 0.091 0.000 1.032 86 I CB 2.059 40.112 38.000 0.088 0.000 1.244 86 I HN -0.090 nan 8.210 nan 0.000 0.421 87 R N 4.662 125.186 120.500 0.040 0.000 2.062 87 R HA 0.158 4.496 4.340 -0.004 0.000 0.229 87 R C -0.119 176.204 176.300 0.038 0.000 1.128 87 R CA 1.066 57.186 56.100 0.032 0.000 0.960 87 R CB 0.357 30.667 30.300 0.018 0.000 0.855 87 R HN 0.555 nan 8.270 nan 0.000 0.432 88 R N 0.170 120.691 120.500 0.035 0.000 2.651 88 R HA 0.326 4.663 4.340 -0.004 0.000 0.278 88 R C -1.123 175.199 176.300 0.037 0.000 1.010 88 R CA -0.818 55.304 56.100 0.036 0.000 0.896 88 R CB 1.902 32.218 30.300 0.027 0.000 1.211 88 R HN 0.017 nan 8.270 nan 0.000 0.456 89 L N 4.149 125.400 121.223 0.046 0.000 2.410 89 L HA 0.277 4.614 4.340 -0.004 0.000 0.273 89 L C -1.551 175.360 176.870 0.068 0.000 1.152 89 L CA -1.613 53.258 54.840 0.053 0.000 0.855 89 L CB 0.304 42.402 42.059 0.065 0.000 1.129 89 L HN 0.340 nan 8.230 nan 0.000 0.463 90 P HA 0.191 nan 4.420 nan 0.000 0.276 90 P C -1.155 176.293 177.300 0.248 0.000 1.244 90 P CA -0.558 62.618 63.100 0.127 0.000 0.801 90 P CB 1.044 32.797 31.700 0.089 0.000 1.006 91 Q N 0.364 120.265 119.800 0.169 0.000 2.204 91 Q HA 0.273 4.610 4.340 -0.004 0.000 0.254 91 Q C -0.077 175.964 176.000 0.069 0.000 0.981 91 Q CA -0.760 55.097 55.803 0.090 0.000 0.897 91 Q CB 1.087 29.835 28.738 0.017 0.000 1.273 91 Q HN 0.536 nan 8.270 nan 0.000 0.464 92 D N 0.024 120.311 120.400 -0.189 0.000 2.398 92 D HA 0.082 4.719 4.640 -0.004 0.000 0.247 92 D C -2.060 174.141 176.300 -0.166 0.000 1.227 92 D CA -1.722 52.171 54.000 -0.179 0.000 0.980 92 D CB 0.180 40.805 40.800 -0.292 0.000 1.106 92 D HN 0.119 nan 8.370 nan 0.000 0.493 93 P HA -0.018 nan 4.420 nan 0.000 0.225 93 P C 0.422 177.342 177.300 -0.634 0.000 1.148 93 P CA 0.833 63.555 63.100 -0.630 0.000 0.779 93 P CB 0.048 31.140 31.700 -1.013 0.000 0.780 94 W N -1.403 119.866 121.300 -0.053 0.000 3.278 94 W HA 0.384 5.049 4.660 0.008 0.000 0.308 94 W C 1.051 177.539 176.519 -0.052 0.000 1.253 94 W CA 0.585 57.902 57.345 -0.046 0.000 1.759 94 W CB -0.614 28.818 29.460 -0.046 0.000 1.093 94 W HN 0.114 nan 8.180 nan 0.000 0.648 95 G N 0.712 109.553 108.800 0.069 0.000 2.143 95 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.249 95 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.249 95 G C 0.527 175.441 174.900 0.024 0.000 0.981 95 G CA -0.059 45.060 45.100 0.032 0.000 0.665 95 G HN 0.422 nan 8.290 nan 0.000 0.528 96 G N -0.574 108.243 108.800 0.030 0.000 2.507 96 G HA2 0.513 4.471 3.960 -0.004 0.000 0.271 96 G HA3 0.513 4.471 3.960 -0.004 0.000 0.271 96 G C -0.514 174.304 174.900 -0.137 0.000 1.189 96 G CA -0.217 44.863 45.100 -0.033 0.000 0.859 96 G HN 0.171 nan 8.290 nan 0.000 0.542 97 D N -0.082 120.244 120.400 -0.123 0.000 2.256 97 D HA 0.202 4.839 4.640 -0.004 0.000 0.250 97 D C -0.190 175.979 176.300 -0.219 0.000 1.093 97 D CA 0.197 54.122 54.000 -0.124 0.000 0.882 97 D CB 1.040 41.808 40.800 -0.054 0.000 1.185 97 D HN 0.233 nan 8.370 nan 0.000 0.437 98 Y N 1.287 121.541 120.300 -0.076 0.000 2.597 98 Y HA -0.006 4.543 4.550 -0.001 0.000 0.336 98 Y C 1.308 177.056 175.900 -0.252 0.000 1.216 98 Y CA 0.339 58.350 58.100 -0.148 0.000 1.463 98 Y CB 0.505 38.903 38.460 -0.103 0.000 1.303 98 Y HN 0.037 nan 8.280 nan 0.000 0.576 99 Q N 3.231 122.815 119.800 -0.360 0.000 2.257 99 Q HA 0.577 4.914 4.340 -0.004 0.000 0.262 99 Q C -1.126 174.627 176.000 -0.411 0.000 0.997 99 Q CA -0.991 54.468 55.803 -0.573 0.000 0.873 99 Q CB 2.905 30.847 28.738 -1.328 0.000 1.312 99 Q HN 0.739 nan 8.270 nan 0.000 0.450 100 L N 2.134 123.248 121.223 -0.181 0.000 2.410 100 L HA 0.571 4.909 4.340 -0.004 0.000 0.270 100 L C -1.827 175.088 176.870 0.074 0.000 0.983 100 L CA -1.003 53.822 54.840 -0.025 0.000 0.822 100 L CB 1.743 43.775 42.059 -0.044 0.000 1.285 100 L HN 0.500 nan 8.230 nan 0.000 0.409 101 L N 5.095 126.419 121.223 0.169 0.000 2.349 101 L HA 0.601 4.939 4.340 -0.004 0.000 0.278 101 L C -1.337 175.583 176.870 0.084 0.000 0.996 101 L CA -0.019 54.913 54.840 0.153 0.000 0.825 101 L CB 1.524 43.720 42.059 0.228 0.000 1.243 101 L HN 0.670 nan 8.230 nan 0.000 0.412 102 N N 5.782 124.516 118.700 0.056 0.000 2.448 102 N HA 0.568 5.305 4.740 -0.004 0.000 0.279 102 N C -2.808 172.725 175.510 0.040 0.000 1.025 102 N CA -1.432 51.647 53.050 0.048 0.000 0.898 102 N CB 2.069 40.592 38.487 0.059 0.000 1.303 102 N HN 0.410 nan 8.380 nan 0.000 0.495 103 P HA 0.302 nan 4.420 nan 0.000 0.277 103 P C 0.284 177.584 177.300 -0.001 0.000 1.240 103 P CA -0.372 62.742 63.100 0.023 0.000 0.798 103 P CB 0.836 32.544 31.700 0.013 0.000 0.979 104 G N 0.930 109.729 108.800 -0.001 0.000 2.539 104 G HA2 0.056 4.013 3.960 -0.004 0.000 0.258 104 G HA3 0.056 4.013 3.960 -0.004 0.000 0.258 104 G C 0.641 175.454 174.900 -0.144 0.000 1.202 104 G CA -0.361 44.722 45.100 -0.027 0.000 0.851 104 G HN 0.528 nan 8.290 nan 0.000 0.556 105 Q N -0.019 119.577 119.800 -0.339 0.000 2.123 105 Q HA -0.069 4.269 4.340 -0.004 0.000 0.199 105 Q C 1.355 176.970 176.000 -0.642 0.000 0.966 105 Q CA 1.461 56.874 55.803 -0.649 0.000 0.845 105 Q CB 0.087 28.083 28.738 -1.237 0.000 0.907 105 Q HN 0.800 nan 8.270 nan 0.000 0.439 106 Y N -1.038 119.237 120.300 -0.041 0.000 2.581 106 Y HA 0.271 4.816 4.550 -0.008 0.000 0.271 106 Y C 1.021 176.956 175.900 0.057 0.000 1.100 106 Y CA -0.269 57.833 58.100 0.003 0.000 1.281 106 Y CB 0.704 39.180 38.460 0.026 0.000 1.237 106 Y HN -0.173 nan 8.280 nan 0.000 0.514 107 S N -0.314 115.505 115.700 0.198 0.000 2.751 107 S HA 0.112 4.580 4.470 -0.004 0.000 0.310 107 S C 0.387 175.027 174.600 0.067 0.000 1.128 107 S CA -0.623 57.656 58.200 0.132 0.000 0.931 107 S CB 1.639 64.923 63.200 0.139 0.000 1.177 107 S HN 0.119 nan 8.310 nan 0.000 0.530 108 D N 0.930 121.362 120.400 0.053 0.000 2.116 108 D HA -0.114 4.524 4.640 -0.004 0.000 0.193 108 D C 0.659 176.967 176.300 0.012 0.000 0.998 108 D CA 1.345 55.384 54.000 0.064 0.000 0.836 108 D CB -0.071 40.825 40.800 0.160 0.000 0.951 108 D HN 0.594 nan 8.370 nan 0.000 0.449 109 I N -2.024 118.490 120.570 -0.094 0.000 2.608 109 I HA 0.402 4.569 4.170 -0.004 0.000 0.295 109 I C -1.165 174.972 176.117 0.033 0.000 1.049 109 I CA -1.058 60.200 61.300 -0.070 0.000 1.063 109 I CB 2.335 40.213 38.000 -0.204 0.000 1.248 109 I HN -0.380 nan 8.210 nan 0.000 0.424 110 D N 6.508 127.001 120.400 0.154 0.000 2.225 110 D HA 0.602 5.240 4.640 -0.004 0.000 0.248 110 D C -0.394 176.141 176.300 0.391 0.000 1.096 110 D CA 0.206 54.422 54.000 0.359 0.000 0.863 110 D CB 2.364 43.439 40.800 0.458 0.000 1.156 110 D HN 0.463 nan 8.370 nan 0.000 0.450 111 I N 2.725 123.511 120.570 0.359 0.000 2.545 111 I HA 0.510 4.677 4.170 -0.004 0.000 0.292 111 I C -0.747 175.572 176.117 0.337 0.000 1.040 111 I CA -1.030 60.409 61.300 0.232 0.000 1.068 111 I CB 1.188 39.203 38.000 0.025 0.000 1.251 111 I HN 0.258 nan 8.210 nan 0.000 0.424 112 F N 2.634 122.671 119.950 0.144 0.000 2.688 112 F HA 0.550 5.070 4.527 -0.011 0.000 0.308 112 F C -0.650 175.273 175.800 0.205 0.000 1.117 112 F CA -0.981 57.086 58.000 0.113 0.000 0.976 112 F CB 1.279 40.367 39.000 0.147 0.000 1.291 112 F HN 0.307 nan 8.300 nan 0.000 0.439 113 S N 1.868 117.735 115.700 0.280 0.000 2.537 113 S HA 0.464 4.931 4.470 -0.004 0.000 0.275 113 S C -1.909 172.789 174.600 0.164 0.000 1.272 113 S CA -1.299 56.925 58.200 0.040 0.000 1.050 113 S CB 1.157 64.405 63.200 0.080 0.000 0.961 113 S HN 0.539 nan 8.310 nan 0.000 0.496 114 P HA 0.152 nan 4.420 nan 0.000 0.228 114 P C 0.909 178.152 177.300 -0.096 0.000 1.151 114 P CA 1.246 64.390 63.100 0.074 0.000 0.770 114 P CB -0.548 31.156 31.700 0.006 0.000 0.786 115 G N -0.876 107.775 108.800 -0.249 0.000 2.741 115 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.222 115 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.222 115 G C -2.009 172.155 174.900 -1.227 0.000 1.364 115 G CA -0.250 44.387 45.100 -0.771 0.000 0.866 115 G HN -0.064 nan 8.290 nan 0.000 0.555 116 P HA -0.037 nan 4.420 nan 0.000 0.216 116 P C 1.473 178.430 177.300 -0.573 0.000 1.150 116 P CA 2.085 64.410 63.100 -1.291 0.000 0.843 116 P CB -0.164 31.136 31.700 -0.667 0.000 0.787 117 D N -1.550 118.629 120.400 -0.368 0.000 2.312 117 D HA -0.014 4.623 4.640 -0.004 0.000 0.211 117 D C 1.457 177.675 176.300 -0.138 0.000 0.964 117 D CA 1.124 55.011 54.000 -0.189 0.000 0.877 117 D CB -1.320 39.405 40.800 -0.126 0.000 0.924 117 D HN 0.225 nan 8.370 nan 0.000 0.515 118 G N -0.665 108.035 108.800 -0.167 0.000 2.153 118 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.252 118 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.252 118 G C -0.009 174.868 174.900 -0.038 0.000 0.994 118 G CA 0.401 45.452 45.100 -0.081 0.000 0.698 118 G HN 0.457 nan 8.290 nan 0.000 0.521 119 V N 1.482 121.376 119.914 -0.032 0.000 2.409 119 V HA 0.474 4.591 4.120 -0.004 0.000 0.291 119 V C -1.733 174.393 176.094 0.054 0.000 1.020 119 V CA -1.831 60.472 62.300 0.006 0.000 0.848 119 V CB 1.959 33.779 31.823 -0.005 0.000 0.990 119 V HN 0.092 nan 8.190 nan 0.000 0.430 120 P HA 0.188 nan 4.420 nan 0.000 0.269 120 P C 0.097 177.500 177.300 0.172 0.000 1.215 120 P CA 0.062 63.304 63.100 0.237 0.000 0.780 120 P CB 0.230 32.081 31.700 0.251 0.000 0.898 121 N N -2.027 116.776 118.700 0.172 0.000 2.780 121 N HA -0.112 4.626 4.740 -0.004 0.000 0.248 121 N C -0.071 175.436 175.510 -0.005 0.000 1.102 121 N CA 1.364 54.422 53.050 0.013 0.000 0.697 121 N CB -2.038 36.461 38.487 0.019 0.000 1.028 121 N HN 0.679 nan 8.380 nan 0.000 0.554 122 T N -3.931 110.629 114.554 0.010 0.000 2.910 122 T HA 0.466 4.814 4.350 -0.004 0.000 0.287 122 T C 1.003 175.701 174.700 -0.004 0.000 1.050 122 T CA -0.698 61.397 62.100 -0.008 0.000 1.011 122 T CB 2.126 70.987 68.868 -0.012 0.000 1.195 122 T HN -0.140 nan 8.240 nan 0.000 0.540 123 E N 0.281 120.474 120.200 -0.012 0.000 2.478 123 E HA -0.043 4.304 4.350 -0.004 0.000 0.198 123 E C 0.916 177.519 176.600 0.005 0.000 1.046 123 E CA 0.592 56.992 56.400 0.000 0.000 0.870 123 E CB -0.248 29.445 29.700 -0.011 0.000 0.818 123 E HN 0.629 nan 8.360 nan 0.000 0.527 124 D N 0.966 121.351 120.400 -0.025 0.000 2.264 124 D HA -0.067 4.571 4.640 -0.004 0.000 0.208 124 D C -0.103 176.174 176.300 -0.038 0.000 0.966 124 D CA 0.545 54.501 54.000 -0.072 0.000 0.864 124 D CB -0.052 40.658 40.800 -0.151 0.000 0.933 124 D HN 0.087 nan 8.370 nan 0.000 0.499 125 D N -0.166 120.269 120.400 0.057 0.000 2.472 125 D HA 0.088 4.725 4.640 -0.004 0.000 0.237 125 D C 0.168 176.568 176.300 0.166 0.000 1.141 125 D CA 0.469 54.570 54.000 0.170 0.000 0.875 125 D CB 0.723 41.680 40.800 0.261 0.000 1.192 125 D HN 0.105 nan 8.370 nan 0.000 0.450 126 I N 1.344 121.984 120.570 0.117 0.000 2.410 126 I HA 0.495 4.663 4.170 -0.004 0.000 0.286 126 I C 0.697 176.676 176.117 -0.229 0.000 1.009 126 I CA -0.480 60.801 61.300 -0.032 0.000 1.111 126 I CB 1.964 40.003 38.000 0.065 0.000 1.262 126 I HN 0.271 nan 8.210 nan 0.000 0.443 127 G N 3.179 111.439 108.800 -0.899 0.000 2.658 127 G HA2 0.225 4.183 3.960 -0.004 0.000 0.292 127 G HA3 0.225 4.183 3.960 -0.004 0.000 0.292 127 G C 0.450 174.688 174.900 -1.102 0.000 1.320 127 G CA -0.611 43.628 45.100 -1.436 0.000 0.933 127 G HN 0.598 nan 8.290 nan 0.000 0.476 128 N N -0.993 117.375 118.700 -0.552 0.000 2.453 128 N HA -0.114 4.623 4.740 -0.004 0.000 0.183 128 N C 1.769 177.202 175.510 -0.128 0.000 1.041 128 N CA 1.695 54.610 53.050 -0.225 0.000 0.900 128 N CB -0.546 37.914 38.487 -0.045 0.000 0.961 128 N HN 0.812 nan 8.380 nan 0.000 0.443 129 W N 0.728 122.046 121.300 0.030 0.000 2.364 129 W HA 0.065 4.721 4.660 -0.007 0.000 0.281 129 W C 1.215 177.692 176.519 -0.070 0.000 1.219 129 W CA 0.930 58.252 57.345 -0.038 0.000 1.220 129 W CB -1.260 28.077 29.460 -0.205 0.000 1.127 129 W HN -0.152 nan 8.180 nan 0.000 0.556 130 T N 2.039 116.416 114.554 -0.295 0.000 3.085 130 T HA -0.002 4.345 4.350 -0.004 0.000 0.263 130 T C 1.718 176.366 174.700 -0.086 0.000 1.127 130 T CA 0.976 62.980 62.100 -0.161 0.000 1.103 130 T CB -0.281 68.433 68.868 -0.256 0.000 0.921 130 T HN 0.218 nan 8.240 nan 0.000 0.510 131 L N 0.535 121.708 121.223 -0.083 0.000 2.376 131 L HA 0.165 4.503 4.340 -0.004 0.000 0.219 131 L C 1.767 178.633 176.870 -0.007 0.000 1.133 131 L CA 0.306 55.120 54.840 -0.042 0.000 0.816 131 L CB -1.126 40.907 42.059 -0.044 0.000 0.933 131 L HN 0.456 nan 8.230 nan 0.000 0.449 132 G N 0.447 109.256 108.800 0.016 0.000 2.645 132 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.239 132 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.239 132 G C 0.180 175.099 174.900 0.033 0.000 1.331 132 G CA 0.065 45.183 45.100 0.029 0.000 0.890 132 G HN 0.268 nan 8.290 nan 0.000 0.572 133 N N 0.776 119.494 118.700 0.030 0.000 2.234 133 N HA 0.381 5.118 4.740 -0.004 0.000 0.227 133 N C 1.388 176.913 175.510 0.024 0.000 1.151 133 N CA 0.785 53.854 53.050 0.032 0.000 0.865 133 N CB 0.968 39.476 38.487 0.035 0.000 1.066 133 N HN 0.914 nan 8.380 nan 0.000 0.515 134 A N 0.001 122.832 122.820 0.018 0.000 2.431 134 A HA 0.164 4.481 4.320 -0.004 0.000 0.239 134 A C 0.751 178.342 177.584 0.012 0.000 1.230 134 A CA -0.119 51.927 52.037 0.014 0.000 0.928 134 A CB 0.265 19.272 19.000 0.011 0.000 1.006 134 A HN 0.146 nan 8.150 nan 0.000 0.520 135 Q N 1.496 121.303 119.800 0.012 0.000 2.330 135 Q HA 0.317 4.654 4.340 -0.004 0.000 0.279 135 Q C -1.741 174.266 176.000 0.012 0.000 1.024 135 Q CA -1.210 54.598 55.803 0.009 0.000 0.900 135 Q CB 0.109 28.851 28.738 0.008 0.000 1.221 135 Q HN 0.364 nan 8.270 nan 0.000 0.396 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.107 63.100 0.012 0.000 0.800 136 P CB 0.000 31.705 31.700 0.009 0.000 0.726