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 3g9v_1_D DATA FIRST_RESID 41 DATA SEQUENCE RLDKSNFQQP YITNRTFMLA KEASLADNNT DVRLIGEKLF HGVSMSERcY DATA SEQUENCE LMKQVLNFTL EEVLFPQSDR FQPYMQEVVP FLARLSNRLS XXXXXXXXXH DATA SEQUENCE IQRNVQKLKD TVKKLGESGE IKAIGELDLL FMSLRNAcI 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 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.344 176.300 0.073 0.000 0.893 41 R CA 0.000 56.135 56.100 0.058 0.000 0.921 41 R CB 0.000 30.326 30.300 0.044 0.000 0.687 42 L N -0.139 121.146 121.223 0.103 0.000 2.327 42 L HA 0.568 4.908 4.340 -0.000 0.000 0.258 42 L C -0.741 176.212 176.870 0.139 0.000 1.024 42 L CA -1.192 53.726 54.840 0.131 0.000 0.825 42 L CB 2.084 44.288 42.059 0.241 0.000 1.386 42 L HN 0.565 nan 8.230 nan 0.000 0.417 43 D N 0.529 120.993 120.400 0.107 0.000 2.345 43 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 43 D C 0.964 177.366 176.300 0.171 0.000 1.108 43 D CA -0.140 53.921 54.000 0.102 0.000 0.894 43 D CB 1.305 42.143 40.800 0.063 0.000 1.203 43 D HN 0.516 nan 8.370 nan 0.000 0.430 44 K N 1.151 121.644 120.400 0.154 0.000 2.113 44 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 44 K C 1.624 178.339 176.600 0.192 0.000 1.047 44 K CA 1.656 58.057 56.287 0.189 0.000 0.928 44 K CB -0.437 32.130 32.500 0.110 0.000 0.716 44 K HN 0.343 nan 8.250 nan 0.000 0.446 45 S N 1.220 116.992 115.700 0.119 0.000 2.419 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 45 S C 1.786 176.429 174.600 0.070 0.000 1.016 45 S CA 1.014 59.268 58.200 0.089 0.000 0.974 45 S CB -0.521 62.716 63.200 0.062 0.000 0.786 45 S HN 0.334 nan 8.310 nan 0.000 0.492 46 N N 1.180 119.893 118.700 0.021 0.000 2.149 46 N HA -0.058 4.681 4.740 -0.000 0.000 0.188 46 N C 0.386 175.764 175.510 -0.220 0.000 1.019 46 N CA 1.400 54.367 53.050 -0.139 0.000 0.857 46 N CB -0.353 37.882 38.487 -0.420 0.000 0.997 46 N HN 0.568 nan 8.380 nan 0.000 0.426 47 F N 0.350 120.381 119.950 0.135 0.000 2.668 47 F HA 0.273 4.800 4.527 -0.000 0.000 0.297 47 F C 1.103 177.033 175.800 0.217 0.000 1.124 47 F CA -0.085 57.998 58.000 0.137 0.000 1.353 47 F CB 0.441 39.361 39.000 -0.134 0.000 0.992 47 F HN -0.147 nan 8.300 nan 0.000 0.524 48 Q N -0.031 119.912 119.800 0.239 0.000 2.110 48 Q HA 0.173 4.512 4.340 -0.000 0.000 0.232 48 Q C -0.243 175.815 176.000 0.096 0.000 0.810 48 Q CA -0.082 55.820 55.803 0.165 0.000 1.083 48 Q CB 0.639 29.453 28.738 0.128 0.000 1.193 48 Q HN 0.403 nan 8.270 nan 0.000 0.471 49 Q N 1.083 120.926 119.800 0.072 0.000 2.406 49 Q HA 0.140 4.480 4.340 -0.000 0.000 0.242 49 Q C -1.983 174.016 176.000 -0.001 0.000 1.036 49 Q CA -1.806 54.009 55.803 0.020 0.000 0.904 49 Q CB 0.915 29.633 28.738 -0.033 0.000 1.244 49 Q HN 0.033 nan 8.270 nan 0.000 0.478 50 P HA -0.226 nan 4.420 nan 0.000 0.217 50 P C 0.675 177.957 177.300 -0.030 0.000 1.150 50 P CA 0.978 64.067 63.100 -0.017 0.000 0.832 50 P CB 0.079 31.781 31.700 0.004 0.000 0.787 51 Y N 0.518 120.766 120.300 -0.086 0.000 2.049 51 Y HA -0.223 4.327 4.550 -0.001 0.000 0.277 51 Y C 2.183 178.012 175.900 -0.118 0.000 1.143 51 Y CA 1.467 59.520 58.100 -0.078 0.000 1.115 51 Y CB -1.212 37.218 38.460 -0.050 0.000 0.975 51 Y HN -0.218 nan 8.280 nan 0.000 0.487 52 I N -0.042 120.370 120.570 -0.263 0.000 2.286 52 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 52 I C 2.262 178.092 176.117 -0.478 0.000 1.115 52 I CA 2.017 63.050 61.300 -0.445 0.000 1.392 52 I CB -0.921 36.761 38.000 -0.530 0.000 1.065 52 I HN 0.338 nan 8.210 nan 0.000 0.418 53 T N 0.540 114.843 114.554 -0.417 0.000 2.684 53 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 53 T C 1.746 176.216 174.700 -0.382 0.000 1.036 53 T CA 2.014 63.794 62.100 -0.534 0.000 1.148 53 T CB -0.452 68.232 68.868 -0.307 0.000 0.863 53 T HN 0.353 nan 8.240 nan 0.000 0.436 54 N N 0.608 119.110 118.700 -0.330 0.000 2.043 54 N HA -0.081 4.659 4.740 -0.000 0.000 0.193 54 N C 2.048 177.372 175.510 -0.309 0.000 1.037 54 N CA 0.983 53.859 53.050 -0.290 0.000 0.851 54 N CB -0.090 38.253 38.487 -0.240 0.000 1.027 54 N HN 0.164 nan 8.380 nan 0.000 0.422 55 R N 0.034 120.279 120.500 -0.426 0.000 2.105 55 R HA -0.030 4.310 4.340 -0.000 0.000 0.239 55 R C 1.994 178.096 176.300 -0.331 0.000 1.135 55 R CA 1.214 57.065 56.100 -0.416 0.000 0.967 55 R CB -1.565 28.495 30.300 -0.400 0.000 0.861 55 R HN 0.342 nan 8.270 nan 0.000 0.442 56 T N 1.183 115.580 114.554 -0.261 0.000 2.708 56 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 56 T C 1.771 176.309 174.700 -0.270 0.000 1.037 56 T CA 1.351 63.324 62.100 -0.213 0.000 1.146 56 T CB -0.305 68.419 68.868 -0.241 0.000 0.865 56 T HN 0.138 nan 8.240 nan 0.000 0.435 57 F N 1.152 120.876 119.950 -0.376 0.000 2.186 57 F HA 0.019 4.545 4.527 -0.000 0.000 0.299 57 F C 2.513 178.113 175.800 -0.334 0.000 1.090 57 F CA 0.858 58.674 58.000 -0.306 0.000 1.307 57 F CB -0.501 38.331 39.000 -0.281 0.000 1.019 57 F HN 0.082 nan 8.300 nan 0.000 0.489 58 M N -0.730 118.695 119.600 -0.292 0.000 2.117 58 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 58 M C 2.262 178.204 176.300 -0.596 0.000 1.065 58 M CA 1.467 56.434 55.300 -0.556 0.000 1.114 58 M CB -0.779 31.191 32.600 -1.051 0.000 1.361 58 M HN 0.245 nan 8.290 nan 0.000 0.408 59 L N 1.129 122.014 121.223 -0.563 0.000 2.027 59 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 59 L C 2.632 179.307 176.870 -0.325 0.000 1.074 59 L CA 2.155 56.822 54.840 -0.288 0.000 0.745 59 L CB -0.977 41.001 42.059 -0.135 0.000 0.898 59 L HN 0.201 nan 8.230 nan 0.000 0.433 60 A N -0.723 121.912 122.820 -0.310 0.000 1.933 60 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 60 A C 2.455 179.892 177.584 -0.245 0.000 1.175 60 A CA 2.031 53.889 52.037 -0.298 0.000 0.628 60 A CB -0.595 18.201 19.000 -0.339 0.000 0.814 60 A HN 0.524 nan 8.150 nan 0.000 0.444 61 K N -0.596 119.681 120.400 -0.205 0.000 2.025 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 61 K C 1.972 178.516 176.600 -0.095 0.000 1.049 61 K CA 1.285 57.498 56.287 -0.123 0.000 0.933 61 K CB -0.096 32.348 32.500 -0.093 0.000 0.714 61 K HN 0.378 nan 8.250 nan 0.000 0.438 62 E N 0.651 120.794 120.200 -0.095 0.000 2.021 62 E HA -0.240 4.109 4.350 -0.000 0.000 0.200 62 E C 2.031 178.599 176.600 -0.054 0.000 1.015 62 E CA 1.473 57.883 56.400 0.016 0.000 0.824 62 E CB -0.668 29.131 29.700 0.166 0.000 0.762 62 E HN 0.408 nan 8.360 nan 0.000 0.454 63 A N 1.687 124.268 122.820 -0.398 0.000 1.903 63 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 63 A C 2.454 179.962 177.584 -0.128 0.000 1.191 63 A CA 3.244 55.001 52.037 -0.467 0.000 0.638 63 A CB -0.901 17.695 19.000 -0.673 0.000 0.823 63 A HN 0.387 nan 8.150 nan 0.000 0.451 64 S N -0.086 115.541 115.700 -0.121 0.000 2.447 64 S HA 0.007 4.477 4.470 -0.000 0.000 0.233 64 S C 1.741 176.333 174.600 -0.013 0.000 1.006 64 S CA 1.139 59.303 58.200 -0.060 0.000 0.957 64 S CB -0.674 62.484 63.200 -0.070 0.000 0.773 64 S HN 0.466 nan 8.310 nan 0.000 0.507 65 L N 0.869 122.094 121.223 0.004 0.000 2.187 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 65 L C 2.711 179.609 176.870 0.048 0.000 1.100 65 L CA 1.365 56.224 54.840 0.032 0.000 0.765 65 L CB -0.687 41.405 42.059 0.054 0.000 0.904 65 L HN 0.524 nan 8.230 nan 0.000 0.437 66 A N -1.743 121.117 122.820 0.067 0.000 2.308 66 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 66 A C 0.354 177.971 177.584 0.056 0.000 1.216 66 A CA -0.049 52.037 52.037 0.082 0.000 0.864 66 A CB -0.140 18.949 19.000 0.148 0.000 0.902 66 A HN 0.216 nan 8.150 nan 0.000 0.499 67 D N -0.029 120.390 120.400 0.032 0.000 2.392 67 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 67 D C 0.101 176.408 176.300 0.013 0.000 1.074 67 D CA -0.411 53.600 54.000 0.019 0.000 0.838 67 D CB 0.553 41.354 40.800 0.001 0.000 1.067 67 D HN 0.117 nan 8.370 nan 0.000 0.511 68 N N 2.799 121.508 118.700 0.015 0.000 2.356 68 N HA -0.019 4.721 4.740 -0.000 0.000 0.178 68 N C -0.285 175.229 175.510 0.007 0.000 1.075 68 N CA 0.027 53.083 53.050 0.011 0.000 0.889 68 N CB 0.161 38.656 38.487 0.014 0.000 0.999 68 N HN 0.413 nan 8.380 nan 0.000 0.464 69 N N 2.070 120.773 118.700 0.006 0.000 2.498 69 N HA -0.015 4.725 4.740 -0.000 0.000 0.277 69 N C 1.181 176.690 175.510 -0.001 0.000 1.208 69 N CA 0.294 53.346 53.050 0.002 0.000 1.029 69 N CB 0.576 39.064 38.487 0.002 0.000 1.403 69 N HN 0.296 nan 8.380 nan 0.000 0.500 70 T N -2.450 112.104 114.554 -0.001 0.000 3.054 70 T HA 0.000 4.350 4.350 -0.000 0.000 0.259 70 T C 0.909 175.606 174.700 -0.004 0.000 1.092 70 T CA 0.518 62.617 62.100 -0.002 0.000 1.121 70 T CB 0.144 69.012 68.868 -0.000 0.000 0.912 70 T HN 0.049 nan 8.240 nan 0.000 0.489 71 D N 0.846 121.244 120.400 -0.005 0.000 2.317 71 D HA 0.131 4.771 4.640 -0.000 0.000 0.211 71 D C -0.056 176.238 176.300 -0.011 0.000 0.966 71 D CA 0.440 54.436 54.000 -0.007 0.000 0.876 71 D CB 0.250 41.045 40.800 -0.007 0.000 0.927 71 D HN 0.293 nan 8.370 nan 0.000 0.519 72 V N 1.018 120.925 119.914 -0.011 0.000 2.380 72 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 72 V C -0.312 175.772 176.094 -0.017 0.000 1.015 72 V CA -0.906 61.384 62.300 -0.016 0.000 0.834 72 V CB 1.725 33.540 31.823 -0.014 0.000 1.009 72 V HN -0.097 nan 8.190 nan 0.000 0.428 73 R N 4.319 124.807 120.500 -0.021 0.000 2.437 73 R HA 0.597 4.937 4.340 -0.000 0.000 0.310 73 R C 0.208 176.486 176.300 -0.036 0.000 0.955 73 R CA -0.658 55.430 56.100 -0.020 0.000 0.851 73 R CB 1.426 31.720 30.300 -0.009 0.000 1.161 73 R HN 0.658 nan 8.270 nan 0.000 0.446 74 L N 4.061 125.261 121.223 -0.037 0.000 1.993 74 L HA 0.066 4.405 4.340 -0.000 0.000 0.206 74 L C 0.845 177.660 176.870 -0.092 0.000 1.074 74 L CA 0.984 55.787 54.840 -0.061 0.000 0.746 74 L CB -0.097 41.942 42.059 -0.034 0.000 0.896 74 L HN 0.637 nan 8.230 nan 0.000 0.435 75 I N 1.042 121.577 120.570 -0.059 0.000 2.243 75 I HA 0.223 4.393 4.170 -0.000 0.000 0.297 75 I C 0.469 176.600 176.117 0.023 0.000 1.161 75 I CA -0.211 61.056 61.300 -0.055 0.000 1.298 75 I CB -0.171 37.837 38.000 0.014 0.000 1.475 75 I HN 0.097 nan 8.210 nan 0.000 0.561 76 G N 2.529 111.319 108.800 -0.016 0.000 3.022 76 G HA2 0.500 4.460 3.960 -0.000 0.000 0.284 76 G HA3 0.500 4.460 3.960 -0.000 0.000 0.284 76 G C 0.561 175.571 174.900 0.183 0.000 1.375 76 G CA 0.292 45.448 45.100 0.093 0.000 0.902 76 G HN 0.370 nan 8.290 nan 0.000 0.538 77 E N -0.203 120.122 120.200 0.207 0.000 2.085 77 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 77 E C 2.093 178.822 176.600 0.215 0.000 0.994 77 E CA 2.109 58.682 56.400 0.287 0.000 0.801 77 E CB -0.806 28.987 29.700 0.155 0.000 0.743 77 E HN 0.737 nan 8.360 nan 0.000 0.453 78 K N -0.016 120.416 120.400 0.054 0.000 2.574 78 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 78 K C 1.947 178.506 176.600 -0.067 0.000 1.035 78 K CA 1.133 57.416 56.287 -0.007 0.000 0.982 78 K CB -0.094 32.355 32.500 -0.085 0.000 0.795 78 K HN 0.319 nan 8.250 nan 0.000 0.491 79 L N 0.221 121.300 121.223 -0.238 0.000 2.209 79 L HA 0.134 4.473 4.340 -0.000 0.000 0.207 79 L C 1.160 177.720 176.870 -0.518 0.000 1.094 79 L CA 1.341 55.873 54.840 -0.512 0.000 0.790 79 L CB -0.092 41.422 42.059 -0.908 0.000 0.932 79 L HN 0.163 nan 8.230 nan 0.000 0.447 80 F N -2.273 117.696 119.950 0.031 0.000 2.731 80 F HA 0.204 4.731 4.527 -0.000 0.000 0.298 80 F C 1.105 176.926 175.800 0.035 0.000 1.106 80 F CA -0.487 57.524 58.000 0.019 0.000 1.329 80 F CB -0.926 38.076 39.000 0.004 0.000 1.100 80 F HN -0.004 nan 8.300 nan 0.000 0.592 81 H N 1.597 120.736 119.070 0.114 0.000 3.254 81 H HA 0.120 4.676 4.556 -0.001 0.000 0.253 81 H C 1.288 176.637 175.328 0.034 0.000 0.853 81 H CA 1.273 57.358 56.048 0.062 0.000 1.404 81 H CB -0.027 29.749 29.762 0.024 0.000 1.483 81 H HN 0.613 nan 8.280 nan 0.000 0.522 82 G N 3.794 112.419 108.800 -0.291 0.000 2.195 82 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 82 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 82 G C -0.115 174.733 174.900 -0.087 0.000 0.990 82 G CA 0.089 45.049 45.100 -0.232 0.000 0.639 82 G HN 0.622 nan 8.290 nan 0.000 0.514 83 V N 2.752 122.659 119.914 -0.013 0.000 2.370 83 V HA 0.618 4.737 4.120 -0.000 0.000 0.279 83 V C 1.008 177.116 176.094 0.025 0.000 1.029 83 V CA -0.172 62.143 62.300 0.025 0.000 0.870 83 V CB 1.426 33.308 31.823 0.098 0.000 0.984 83 V HN 0.897 nan 8.190 nan 0.000 0.451 84 S N 6.058 121.757 115.700 -0.003 0.000 2.560 84 S HA 0.158 4.628 4.470 -0.000 0.000 0.284 84 S C 1.301 175.899 174.600 -0.004 0.000 1.327 84 S CA -0.572 57.621 58.200 -0.012 0.000 1.055 84 S CB 0.659 63.846 63.200 -0.022 0.000 0.868 84 S HN 0.558 nan 8.310 nan 0.000 0.506 85 M N 2.489 122.075 119.600 -0.024 0.000 2.192 85 M HA -0.145 4.334 4.480 -0.000 0.000 0.259 85 M C 2.499 178.786 176.300 -0.022 0.000 1.071 85 M CA 2.003 57.279 55.300 -0.040 0.000 1.082 85 M CB -2.275 30.291 32.600 -0.057 0.000 1.373 85 M HN 1.012 nan 8.290 nan 0.000 0.408 86 S N 0.257 115.948 115.700 -0.015 0.000 2.368 86 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 86 S C 1.646 176.252 174.600 0.011 0.000 1.030 86 S CA 1.336 59.531 58.200 -0.008 0.000 0.999 86 S CB -0.570 62.621 63.200 -0.015 0.000 0.844 86 S HN 0.610 nan 8.310 nan 0.000 0.459 87 E N 0.535 120.746 120.200 0.019 0.000 2.435 87 E HA 0.096 4.445 4.350 -0.000 0.000 0.195 87 E C 2.145 178.812 176.600 0.111 0.000 1.029 87 E CA -0.160 56.271 56.400 0.053 0.000 0.865 87 E CB 0.035 29.748 29.700 0.023 0.000 0.833 87 E HN 0.318 nan 8.360 nan 0.000 0.510 88 R N 0.568 121.122 120.500 0.090 0.000 2.113 88 R HA -0.201 4.139 4.340 -0.000 0.000 0.244 88 R C 2.393 178.772 176.300 0.131 0.000 1.142 88 R CA 1.097 57.278 56.100 0.134 0.000 0.953 88 R CB -1.395 28.929 30.300 0.040 0.000 0.860 88 R HN 0.301 nan 8.270 nan 0.000 0.438 89 c N 0.194 118.850 118.600 0.093 0.000 2.429 89 c HA -0.141 4.428 4.570 -0.000 0.000 0.277 89 c C 2.623 176.785 174.090 0.119 0.000 1.262 89 c CA 0.425 56.806 56.329 0.086 0.000 1.733 89 c CB -1.274 41.278 42.510 0.069 0.000 2.010 89 c HN 0.531 nan 8.230 nan 0.000 0.483 90 Y N 1.156 121.471 120.300 0.025 0.000 2.128 90 Y HA -0.157 4.393 4.550 -0.001 0.000 0.284 90 Y C 2.158 178.074 175.900 0.027 0.000 1.154 90 Y CA 2.147 60.261 58.100 0.024 0.000 1.149 90 Y CB -0.816 37.651 38.460 0.012 0.000 0.976 90 Y HN 0.350 nan 8.280 nan 0.000 0.505 91 L N -0.299 120.955 121.223 0.053 0.000 1.971 91 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 91 L C 2.173 179.002 176.870 -0.069 0.000 1.072 91 L CA 2.194 57.012 54.840 -0.037 0.000 0.758 91 L CB -0.877 41.219 42.059 0.062 0.000 0.889 91 L HN 0.215 nan 8.230 nan 0.000 0.433 92 M N -0.373 119.239 119.600 0.020 0.000 2.149 92 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 92 M C 2.237 178.522 176.300 -0.026 0.000 1.064 92 M CA 1.556 56.870 55.300 0.022 0.000 1.102 92 M CB -1.351 31.290 32.600 0.069 0.000 1.369 92 M HN 0.378 nan 8.290 nan 0.000 0.408 93 K N -0.044 120.323 120.400 -0.055 0.000 2.044 93 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 93 K C 2.016 178.540 176.600 -0.126 0.000 1.049 93 K CA 1.391 57.629 56.287 -0.083 0.000 0.927 93 K CB 0.079 32.521 32.500 -0.097 0.000 0.713 93 K HN 0.296 nan 8.250 nan 0.000 0.443 94 Q N 0.437 120.103 119.800 -0.224 0.000 2.002 94 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 94 Q C 2.354 178.315 176.000 -0.064 0.000 0.988 94 Q CA 1.506 57.194 55.803 -0.192 0.000 0.843 94 Q CB -0.730 27.849 28.738 -0.266 0.000 0.908 94 Q HN 0.205 nan 8.270 nan 0.000 0.420 95 V N 1.685 121.562 119.914 -0.063 0.000 2.250 95 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 95 V C 2.474 178.606 176.094 0.064 0.000 1.060 95 V CA 1.937 64.240 62.300 0.005 0.000 1.030 95 V CB -0.810 30.992 31.823 -0.035 0.000 0.643 95 V HN 0.277 nan 8.190 nan 0.000 0.445 96 L N 0.783 122.010 121.223 0.006 0.000 2.079 96 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 96 L C 2.091 178.935 176.870 -0.044 0.000 1.081 96 L CA 2.092 56.920 54.840 -0.020 0.000 0.752 96 L CB -1.053 40.984 42.059 -0.035 0.000 0.896 96 L HN 0.357 nan 8.230 nan 0.000 0.433 97 N N -0.715 117.975 118.700 -0.016 0.000 2.080 97 N HA -0.208 4.532 4.740 -0.000 0.000 0.189 97 N C 1.769 177.281 175.510 0.003 0.000 1.036 97 N CA 1.736 54.778 53.050 -0.012 0.000 0.846 97 N CB -0.759 37.734 38.487 0.010 0.000 1.015 97 N HN 0.497 nan 8.380 nan 0.000 0.423 98 F N 2.082 121.988 119.950 -0.072 0.000 2.065 98 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 98 F C 2.124 177.878 175.800 -0.077 0.000 1.112 98 F CA 1.662 59.627 58.000 -0.059 0.000 1.212 98 F CB -0.901 38.064 39.000 -0.059 0.000 0.975 98 F HN -0.057 nan 8.300 nan 0.000 0.476 99 T N 2.010 116.498 114.554 -0.109 0.000 2.607 99 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 99 T C 2.113 176.586 174.700 -0.378 0.000 1.049 99 T CA 2.174 64.128 62.100 -0.243 0.000 1.162 99 T CB -0.790 68.042 68.868 -0.060 0.000 0.863 99 T HN 0.293 nan 8.240 nan 0.000 0.424 100 L N 0.415 121.408 121.223 -0.384 0.000 1.989 100 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 100 L C 2.815 179.279 176.870 -0.678 0.000 1.071 100 L CA 1.685 56.085 54.840 -0.733 0.000 0.749 100 L CB -0.475 41.133 42.059 -0.751 0.000 0.890 100 L HN 0.375 nan 8.230 nan 0.000 0.431 101 E N -0.820 119.219 120.200 -0.269 0.000 2.028 101 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 101 E C 2.168 178.704 176.600 -0.107 0.000 0.984 101 E CA 0.815 57.223 56.400 0.013 0.000 0.800 101 E CB 0.033 29.758 29.700 0.042 0.000 0.758 101 E HN 0.376 nan 8.360 nan 0.000 0.448 102 E N 0.130 120.113 120.200 -0.363 0.000 2.216 102 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 102 E C 1.843 178.231 176.600 -0.353 0.000 0.988 102 E CA 0.743 56.879 56.400 -0.439 0.000 0.834 102 E CB 0.726 29.856 29.700 -0.949 0.000 0.772 102 E HN 0.109 nan 8.360 nan 0.000 0.479 103 V N 0.009 119.698 119.914 -0.375 0.000 3.001 103 V HA -0.011 4.109 4.120 -0.000 0.000 0.228 103 V C 2.227 178.245 176.094 -0.128 0.000 1.204 103 V CA 0.145 62.312 62.300 -0.221 0.000 1.247 103 V CB -0.384 31.305 31.823 -0.223 0.000 1.093 103 V HN 0.069 nan 8.190 nan 0.000 0.504 104 L N -0.664 120.437 121.223 -0.203 0.000 2.056 104 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 104 L C 2.521 179.370 176.870 -0.035 0.000 1.078 104 L CA 1.949 56.698 54.840 -0.152 0.000 0.749 104 L CB -0.602 41.294 42.059 -0.272 0.000 0.901 104 L HN 0.270 nan 8.230 nan 0.000 0.433 105 F N 0.307 120.239 119.950 -0.031 0.000 2.102 105 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 105 F C 0.049 175.839 175.800 -0.016 0.000 1.105 105 F CA 0.764 58.752 58.000 -0.020 0.000 1.239 105 F CB -1.575 37.406 39.000 -0.031 0.000 0.991 105 F HN 0.155 nan 8.300 nan 0.000 0.474 106 P HA -0.141 nan 4.420 nan 0.000 0.216 106 P C 0.777 178.116 177.300 0.065 0.000 1.153 106 P CA 1.251 64.399 63.100 0.080 0.000 0.848 106 P CB -0.019 31.700 31.700 0.033 0.000 0.787 107 Q N -0.540 119.299 119.800 0.065 0.000 2.247 107 Q HA 0.119 4.459 4.340 -0.000 0.000 0.205 107 Q C 1.511 177.570 176.000 0.098 0.000 0.896 107 Q CA 0.297 56.143 55.803 0.072 0.000 0.950 107 Q CB -0.773 28.023 28.738 0.097 0.000 1.054 107 Q HN 0.339 nan 8.270 nan 0.000 0.482 108 S N -0.548 115.216 115.700 0.107 0.000 2.474 108 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 108 S C 1.069 175.721 174.600 0.087 0.000 0.997 108 S CA 0.750 59.023 58.200 0.123 0.000 0.949 108 S CB 0.109 63.404 63.200 0.158 0.000 0.766 108 S HN 0.119 nan 8.310 nan 0.000 0.517 109 D N 2.018 122.451 120.400 0.054 0.000 2.347 109 D HA 0.075 4.715 4.640 -0.000 0.000 0.215 109 D C 1.055 177.350 176.300 -0.008 0.000 0.976 109 D CA 0.471 54.483 54.000 0.019 0.000 0.884 109 D CB 0.178 40.979 40.800 0.002 0.000 0.915 109 D HN 0.687 nan 8.370 nan 0.000 0.526 110 R N -1.103 119.395 120.500 -0.002 0.000 2.943 110 R HA 0.429 4.769 4.340 -0.000 0.000 0.246 110 R C -0.122 176.199 176.300 0.035 0.000 1.201 110 R CA -0.902 55.134 56.100 -0.107 0.000 1.056 110 R CB 0.511 30.631 30.300 -0.302 0.000 1.243 110 R HN -0.251 nan 8.270 nan 0.000 0.498 111 F N -0.448 119.514 119.950 0.020 0.000 3.074 111 F HA -0.197 4.330 4.527 -0.000 0.000 0.287 111 F C -0.116 175.685 175.800 0.001 0.000 0.932 111 F CA 0.587 58.613 58.000 0.043 0.000 0.995 111 F CB -1.556 37.495 39.000 0.085 0.000 0.966 111 F HN 0.428 nan 8.300 nan 0.000 0.721 112 Q N 0.599 120.428 119.800 0.048 0.000 2.340 112 Q HA 0.253 4.593 4.340 -0.000 0.000 0.249 112 Q C -0.865 174.989 176.000 -0.243 0.000 0.957 112 Q CA -1.276 54.495 55.803 -0.052 0.000 0.882 112 Q CB 0.457 29.170 28.738 -0.043 0.000 1.235 112 Q HN 0.055 nan 8.270 nan 0.000 0.439 113 P HA -0.010 nan 4.420 nan 0.000 0.235 113 P C 0.486 177.736 177.300 -0.084 0.000 1.177 113 P CA 0.682 63.663 63.100 -0.198 0.000 0.785 113 P CB 0.135 31.730 31.700 -0.175 0.000 0.885 114 Y N -0.342 119.998 120.300 0.066 0.000 2.151 114 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 114 Y C 2.527 178.458 175.900 0.051 0.000 1.166 114 Y CA 0.965 59.081 58.100 0.027 0.000 1.163 114 Y CB -1.640 36.820 38.460 0.001 0.000 0.974 114 Y HN -0.083 nan 8.280 nan 0.000 0.511 115 M N 1.037 120.774 119.600 0.229 0.000 2.073 115 M HA -0.293 4.187 4.480 -0.000 0.000 0.258 115 M C 2.271 178.661 176.300 0.150 0.000 1.070 115 M CA 2.234 57.645 55.300 0.185 0.000 1.103 115 M CB -0.774 31.945 32.600 0.199 0.000 1.321 115 M HN 0.502 nan 8.290 nan 0.000 0.405 116 Q N -1.386 118.491 119.800 0.128 0.000 2.364 116 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 116 Q C 1.416 177.499 176.000 0.138 0.000 0.970 116 Q CA 1.683 57.558 55.803 0.120 0.000 0.888 116 Q CB -0.403 28.388 28.738 0.088 0.000 0.951 116 Q HN 0.660 nan 8.270 nan 0.000 0.469 117 E N 0.340 120.631 120.200 0.152 0.000 2.166 117 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 117 E C 1.882 178.588 176.600 0.177 0.000 0.967 117 E CA 0.730 57.232 56.400 0.169 0.000 0.840 117 E CB 0.502 30.305 29.700 0.172 0.000 0.795 117 E HN 0.136 nan 8.360 nan 0.000 0.470 118 V N 0.487 120.500 119.914 0.165 0.000 2.535 118 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 118 V C 2.145 178.372 176.094 0.221 0.000 1.045 118 V CA 0.813 63.234 62.300 0.202 0.000 1.058 118 V CB 0.092 31.992 31.823 0.128 0.000 0.689 118 V HN 0.106 nan 8.190 nan 0.000 0.461 119 V N 0.673 120.678 119.914 0.152 0.000 2.343 119 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 119 V C 0.063 176.244 176.094 0.144 0.000 1.051 119 V CA 2.430 64.790 62.300 0.099 0.000 1.036 119 V CB -1.737 30.155 31.823 0.114 0.000 0.654 119 V HN 0.503 nan 8.190 nan 0.000 0.451 120 P HA -0.203 nan 4.420 nan 0.000 0.214 120 P C 1.772 179.178 177.300 0.176 0.000 1.163 120 P CA 1.519 64.732 63.100 0.189 0.000 0.883 120 P CB -0.212 31.597 31.700 0.181 0.000 0.788 121 F N 0.595 120.591 119.950 0.076 0.000 2.063 121 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 121 F C 1.917 177.738 175.800 0.035 0.000 1.109 121 F CA 1.661 59.693 58.000 0.055 0.000 1.212 121 F CB -1.264 37.779 39.000 0.071 0.000 0.973 121 F HN -0.247 nan 8.300 nan 0.000 0.480 122 L N -0.119 120.962 121.223 -0.237 0.000 2.141 122 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 122 L C 2.817 179.549 176.870 -0.231 0.000 1.094 122 L CA 0.962 55.587 54.840 -0.359 0.000 0.763 122 L CB -1.265 40.713 42.059 -0.134 0.000 0.908 122 L HN 0.298 nan 8.230 nan 0.000 0.437 123 A N 0.320 123.093 122.820 -0.078 0.000 1.883 123 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 123 A C 2.412 179.987 177.584 -0.015 0.000 1.186 123 A CA 1.627 53.691 52.037 0.045 0.000 0.624 123 A CB -0.510 18.628 19.000 0.230 0.000 0.822 123 A HN 0.295 nan 8.150 nan 0.000 0.444 124 R N -0.559 119.907 120.500 -0.057 0.000 2.094 124 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 124 R C 2.128 178.346 176.300 -0.136 0.000 1.137 124 R CA 1.708 57.765 56.100 -0.072 0.000 0.943 124 R CB -0.661 29.611 30.300 -0.048 0.000 0.850 124 R HN 0.543 nan 8.270 nan 0.000 0.433 125 L N -0.010 121.040 121.223 -0.289 0.000 2.081 125 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 125 L C 2.593 179.389 176.870 -0.122 0.000 1.080 125 L CA 1.254 55.936 54.840 -0.264 0.000 0.754 125 L CB -0.622 41.191 42.059 -0.411 0.000 0.893 125 L HN 0.263 nan 8.230 nan 0.000 0.433 126 S N 0.049 115.689 115.700 -0.100 0.000 2.370 126 S HA -0.202 4.267 4.470 -0.000 0.000 0.226 126 S C 1.609 176.204 174.600 -0.008 0.000 1.033 126 S CA 1.979 60.156 58.200 -0.038 0.000 1.011 126 S CB -0.298 62.899 63.200 -0.005 0.000 0.852 126 S HN 0.550 nan 8.310 nan 0.000 0.457 127 N N 0.154 118.850 118.700 -0.007 0.000 2.051 127 N HA -0.047 4.692 4.740 -0.000 0.000 0.192 127 N C 1.876 177.390 175.510 0.006 0.000 1.049 127 N CA 0.972 54.027 53.050 0.008 0.000 0.845 127 N CB -0.203 38.290 38.487 0.010 0.000 1.031 127 N HN 0.102 nan 8.380 nan 0.000 0.425 128 R N 1.041 121.536 120.500 -0.009 0.000 2.185 128 R HA -0.031 4.308 4.340 -0.000 0.000 0.247 128 R C 1.747 178.057 176.300 0.017 0.000 1.159 128 R CA 0.886 56.986 56.100 0.000 0.000 0.988 128 R CB -0.550 29.740 30.300 -0.017 0.000 0.871 128 R HN 0.352 nan 8.270 nan 0.000 0.458 129 L N 0.374 121.606 121.223 0.014 0.000 2.509 129 L HA 0.097 4.436 4.340 -0.000 0.000 0.222 129 L C 0.901 177.802 176.870 0.052 0.000 1.123 129 L CA -0.033 54.829 54.840 0.036 0.000 0.856 129 L CB -0.240 41.833 42.059 0.024 0.000 0.985 129 L HN 0.184 nan 8.230 nan 0.000 0.456 141 I N 0.422 120.869 120.570 -0.204 0.000 2.584 141 I HA -0.117 4.052 4.170 -0.000 0.000 0.255 141 I C 1.603 177.751 176.117 0.052 0.000 1.145 141 I CA 0.756 62.018 61.300 -0.063 0.000 1.462 141 I CB -0.100 37.876 38.000 -0.040 0.000 1.102 141 I HN 0.526 nan 8.210 nan 0.000 0.433 142 Q N 0.656 120.566 119.800 0.185 0.000 2.181 142 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 142 Q C 2.102 178.116 176.000 0.022 0.000 0.980 142 Q CA 1.498 57.353 55.803 0.088 0.000 0.862 142 Q CB -0.238 28.566 28.738 0.109 0.000 0.905 142 Q HN 0.302 nan 8.270 nan 0.000 0.429 143 R N -0.129 120.399 120.500 0.048 0.000 2.211 143 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 143 R C 1.171 177.459 176.300 -0.021 0.000 1.144 143 R CA 1.508 57.617 56.100 0.015 0.000 0.992 143 R CB -0.118 30.203 30.300 0.035 0.000 0.869 143 R HN 0.370 nan 8.270 nan 0.000 0.462 144 N N -0.963 117.715 118.700 -0.036 0.000 2.414 144 N HA -0.032 4.707 4.740 -0.000 0.000 0.189 144 N C 1.594 177.021 175.510 -0.138 0.000 1.039 144 N CA 0.525 53.526 53.050 -0.082 0.000 0.889 144 N CB -0.282 38.153 38.487 -0.087 0.000 1.085 144 N HN -0.153 nan 8.380 nan 0.000 0.442 145 V N 1.290 121.122 119.914 -0.136 0.000 2.278 145 V HA -0.284 3.835 4.120 -0.000 0.000 0.251 145 V C 2.471 178.418 176.094 -0.244 0.000 1.062 145 V CA 1.832 64.017 62.300 -0.191 0.000 1.038 145 V CB -0.611 31.124 31.823 -0.147 0.000 0.646 145 V HN 0.291 nan 8.190 nan 0.000 0.447 146 Q N 0.211 119.910 119.800 -0.168 0.000 2.084 146 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 146 Q C 2.119 178.010 176.000 -0.182 0.000 0.978 146 Q CA 1.864 57.565 55.803 -0.171 0.000 0.844 146 Q CB -0.350 28.335 28.738 -0.088 0.000 0.898 146 Q HN 0.501 nan 8.270 nan 0.000 0.426 147 K N -0.076 120.238 120.400 -0.143 0.000 2.074 147 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 147 K C 1.936 178.434 176.600 -0.170 0.000 1.048 147 K CA 1.421 57.631 56.287 -0.128 0.000 0.926 147 K CB -0.594 31.843 32.500 -0.105 0.000 0.713 147 K HN 0.352 nan 8.250 nan 0.000 0.444 148 L N 0.578 121.664 121.223 -0.230 0.000 2.017 148 L HA -0.251 4.088 4.340 -0.000 0.000 0.208 148 L C 1.849 178.488 176.870 -0.384 0.000 1.073 148 L CA 1.683 56.361 54.840 -0.269 0.000 0.745 148 L CB -0.201 41.679 42.059 -0.297 0.000 0.894 148 L HN 0.109 nan 8.230 nan 0.000 0.432 149 K N -0.317 119.708 120.400 -0.626 0.000 2.032 149 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 149 K C 1.765 178.198 176.600 -0.279 0.000 1.048 149 K CA 1.826 57.590 56.287 -0.871 0.000 0.927 149 K CB -0.340 31.684 32.500 -0.792 0.000 0.712 149 K HN 0.359 nan 8.250 nan 0.000 0.441 150 D N 0.122 120.410 120.400 -0.185 0.000 2.178 150 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 150 D C 1.857 178.128 176.300 -0.049 0.000 0.980 150 D CA 1.180 55.133 54.000 -0.078 0.000 0.842 150 D CB -0.293 40.467 40.800 -0.068 0.000 0.948 150 D HN 0.161 nan 8.370 nan 0.000 0.472 151 T N 0.476 114.986 114.554 -0.074 0.000 2.674 151 T HA -0.092 4.257 4.350 -0.000 0.000 0.265 151 T C 2.280 176.981 174.700 0.002 0.000 1.039 151 T CA 0.789 62.865 62.100 -0.040 0.000 1.150 151 T CB -0.363 68.470 68.868 -0.057 0.000 0.864 151 T HN -0.037 nan 8.240 nan 0.000 0.427 152 V N 1.281 121.213 119.914 0.029 0.000 2.324 152 V HA -0.230 3.889 4.120 -0.000 0.000 0.250 152 V C 2.411 178.572 176.094 0.112 0.000 1.060 152 V CA 1.789 64.161 62.300 0.121 0.000 1.042 152 V CB -0.488 31.532 31.823 0.327 0.000 0.650 152 V HN 0.381 nan 8.190 nan 0.000 0.450 153 K N -0.115 120.347 120.400 0.102 0.000 2.076 153 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 153 K C 2.264 178.891 176.600 0.045 0.000 1.051 153 K CA 0.783 57.119 56.287 0.081 0.000 0.949 153 K CB -0.309 32.240 32.500 0.081 0.000 0.726 153 K HN 0.203 nan 8.250 nan 0.000 0.443 154 K N 1.075 121.491 120.400 0.027 0.000 2.032 154 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 154 K C 1.731 178.342 176.600 0.020 0.000 1.048 154 K CA 1.421 57.717 56.287 0.016 0.000 0.927 154 K CB -0.253 32.249 32.500 0.003 0.000 0.712 154 K HN 0.155 nan 8.250 nan 0.000 0.441 155 L N 0.396 121.633 121.223 0.024 0.000 2.549 155 L HA -0.080 4.259 4.340 -0.000 0.000 0.229 155 L C 1.645 178.534 176.870 0.032 0.000 1.158 155 L CA 0.538 55.393 54.840 0.025 0.000 0.842 155 L CB -0.767 41.308 42.059 0.027 0.000 0.952 155 L HN 0.506 nan 8.230 nan 0.000 0.452 156 G N 0.675 109.497 108.800 0.037 0.000 2.685 156 G HA2 -0.483 3.476 3.960 -0.000 0.000 0.329 156 G HA3 -0.483 3.476 3.960 -0.000 0.000 0.329 156 G C 0.833 175.757 174.900 0.040 0.000 1.271 156 G CA 0.924 46.046 45.100 0.037 0.000 1.003 156 G HN 0.381 nan 8.290 nan 0.000 0.549 157 E N 0.514 120.734 120.200 0.034 0.000 2.153 157 E HA -0.031 4.318 4.350 -0.000 0.000 0.194 157 E C 2.860 179.489 176.600 0.049 0.000 0.988 157 E CA 1.682 58.104 56.400 0.037 0.000 0.811 157 E CB -0.143 29.574 29.700 0.029 0.000 0.746 157 E HN 0.570 nan 8.360 nan 0.000 0.466 158 S N -1.212 114.515 115.700 0.044 0.000 2.527 158 S HA 0.048 4.517 4.470 -0.000 0.000 0.222 158 S C 1.953 176.581 174.600 0.046 0.000 0.985 158 S CA 0.397 58.625 58.200 0.047 0.000 0.921 158 S CB 0.401 63.623 63.200 0.036 0.000 0.772 158 S HN 0.281 nan 8.310 nan 0.000 0.529 159 G N 1.828 110.657 108.800 0.048 0.000 2.403 159 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 159 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 159 G C 1.319 176.256 174.900 0.062 0.000 1.154 159 G CA 0.579 45.713 45.100 0.057 0.000 0.784 159 G HN 0.621 nan 8.290 nan 0.000 0.538 160 E N 0.177 120.412 120.200 0.058 0.000 2.047 160 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 160 E C 2.485 179.126 176.600 0.068 0.000 0.987 160 E CA 0.529 56.961 56.400 0.053 0.000 0.799 160 E CB -0.069 29.666 29.700 0.058 0.000 0.752 160 E HN 0.231 nan 8.360 nan 0.000 0.449 161 I N 1.758 122.384 120.570 0.092 0.000 2.091 161 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 161 I C 2.441 178.563 176.117 0.009 0.000 1.061 161 I CA 1.674 63.032 61.300 0.096 0.000 1.317 161 I CB -0.964 37.100 38.000 0.107 0.000 1.031 161 I HN 0.120 nan 8.210 nan 0.000 0.401 162 K N 0.869 121.277 120.400 0.014 0.000 2.026 162 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 162 K C 2.212 178.800 176.600 -0.021 0.000 1.048 162 K CA 1.662 57.944 56.287 -0.009 0.000 0.929 162 K CB -0.103 32.401 32.500 0.006 0.000 0.713 162 K HN 0.248 nan 8.250 nan 0.000 0.439 163 A N 1.410 124.233 122.820 0.006 0.000 1.917 163 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 163 A C 2.093 179.648 177.584 -0.048 0.000 1.182 163 A CA 1.886 53.928 52.037 0.008 0.000 0.633 163 A CB -0.664 18.359 19.000 0.039 0.000 0.819 163 A HN 0.407 nan 8.150 nan 0.000 0.448 164 I N -0.555 119.967 120.570 -0.080 0.000 2.439 164 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 164 I C 2.485 178.471 176.117 -0.217 0.000 1.139 164 I CA 0.892 62.095 61.300 -0.162 0.000 1.438 164 I CB -0.487 37.367 38.000 -0.242 0.000 1.085 164 I HN 0.380 nan 8.210 nan 0.000 0.427 165 G N 0.245 108.935 108.800 -0.184 0.000 2.625 165 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 165 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 165 G C 1.162 175.968 174.900 -0.157 0.000 1.132 165 G CA 0.278 45.270 45.100 -0.179 0.000 0.782 165 G HN 0.444 nan 8.290 nan 0.000 0.538 166 E N -0.403 119.719 120.200 -0.130 0.000 2.624 166 E HA 0.259 4.609 4.350 -0.000 0.000 0.210 166 E C 1.707 178.241 176.600 -0.110 0.000 0.997 166 E CA -0.340 55.994 56.400 -0.109 0.000 0.999 166 E CB 0.389 30.056 29.700 -0.055 0.000 1.040 166 E HN 0.310 nan 8.360 nan 0.000 0.469 167 L N 1.654 122.792 121.223 -0.142 0.000 2.093 167 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 167 L C 2.248 179.046 176.870 -0.119 0.000 1.085 167 L CA 1.379 56.165 54.840 -0.089 0.000 0.755 167 L CB -0.522 41.482 42.059 -0.092 0.000 0.904 167 L HN 0.244 nan 8.230 nan 0.000 0.435 168 D N 0.612 120.781 120.400 -0.385 0.000 2.123 168 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 168 D C 2.141 178.236 176.300 -0.341 0.000 0.992 168 D CA 1.480 54.985 54.000 -0.825 0.000 0.833 168 D CB -0.647 39.208 40.800 -1.575 0.000 0.954 168 D HN 0.308 nan 8.370 nan 0.000 0.455 169 L N -0.657 120.457 121.223 -0.182 0.000 2.027 169 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 169 L C 2.640 179.548 176.870 0.063 0.000 1.074 169 L CA 0.619 55.446 54.840 -0.023 0.000 0.745 169 L CB -0.492 41.558 42.059 -0.015 0.000 0.898 169 L HN 0.084 nan 8.230 nan 0.000 0.433 170 L N -0.362 120.896 121.223 0.057 0.000 2.042 170 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 170 L C 2.326 179.291 176.870 0.159 0.000 1.076 170 L CA 1.726 56.622 54.840 0.093 0.000 0.749 170 L CB -0.685 41.416 42.059 0.069 0.000 0.893 170 L HN 0.081 nan 8.230 nan 0.000 0.432 171 F N -0.485 119.510 119.950 0.074 0.000 1.997 171 F HA -0.304 4.222 4.527 -0.001 0.000 0.296 171 F C 2.451 178.316 175.800 0.109 0.000 1.160 171 F CA 2.249 60.385 58.000 0.226 0.000 1.176 171 F CB -0.292 38.847 39.000 0.232 0.000 0.964 171 F HN 0.032 nan 8.300 nan 0.000 0.484 172 M N -0.158 119.708 119.600 0.444 0.000 2.116 172 M HA -0.280 4.200 4.480 -0.000 0.000 0.255 172 M C 2.472 178.748 176.300 -0.041 0.000 1.075 172 M CA 1.964 57.405 55.300 0.234 0.000 1.087 172 M CB -1.746 31.009 32.600 0.259 0.000 1.340 172 M HN 0.342 nan 8.290 nan 0.000 0.402 173 S N 0.186 115.886 115.700 0.000 0.000 2.345 173 S HA -0.067 4.403 4.470 -0.000 0.000 0.219 173 S C 1.818 176.344 174.600 -0.124 0.000 1.031 173 S CA 0.622 58.811 58.200 -0.018 0.000 0.984 173 S CB -0.199 63.091 63.200 0.151 0.000 0.874 173 S HN 0.259 nan 8.310 nan 0.000 0.451 174 L N 2.972 124.123 121.223 -0.120 0.000 2.010 174 L HA -0.187 4.153 4.340 -0.000 0.000 0.219 174 L C 2.544 179.072 176.870 -0.571 0.000 1.077 174 L CA 2.127 56.858 54.840 -0.181 0.000 0.773 174 L CB -1.352 40.708 42.059 0.003 0.000 0.892 174 L HN 0.391 nan 8.230 nan 0.000 0.436 175 R N -0.220 119.553 120.500 -1.212 0.000 2.113 175 R HA -0.212 4.127 4.340 -0.000 0.000 0.231 175 R C 1.848 177.787 176.300 -0.601 0.000 1.129 175 R CA 2.156 57.344 56.100 -1.519 0.000 0.915 175 R CB -0.540 28.966 30.300 -1.323 0.000 0.837 175 R HN 0.479 nan 8.270 nan 0.000 0.430 176 N N 0.751 119.224 118.700 -0.379 0.000 2.334 176 N HA -0.165 4.574 4.740 -0.000 0.000 0.187 176 N C 1.425 176.819 175.510 -0.195 0.000 1.016 176 N CA 1.509 54.421 53.050 -0.230 0.000 0.879 176 N CB -0.358 38.016 38.487 -0.190 0.000 0.965 176 N HN 0.445 nan 8.380 nan 0.000 0.438 177 A N -0.584 122.121 122.820 -0.192 0.000 2.132 177 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 177 A C 1.103 178.644 177.584 -0.072 0.000 1.154 177 A CA 0.273 52.245 52.037 -0.109 0.000 0.753 177 A CB 0.154 19.129 19.000 -0.042 0.000 0.826 177 A HN 0.385 nan 8.150 nan 0.000 0.469 178 c N 0.808 119.346 118.600 -0.104 0.000 2.887 178 c HA 0.593 5.163 4.570 -0.000 0.000 0.240 178 c C 0.252 174.326 174.090 -0.026 0.000 1.872 178 c CA -0.936 55.376 56.329 -0.030 0.000 1.626 178 c CB -2.142 40.390 42.510 0.036 0.000 3.115 178 c HN 0.577 nan 8.230 nan 0.000 0.488 179 I N 0.000 120.535 120.570 -0.058 0.000 2.984 179 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 179 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 179 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494