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 2fwb_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAF LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.593 174.600 -0.011 0.000 1.055 20 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 20 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 21 A N 4.051 126.867 122.820 -0.006 0.000 2.520 21 A HA 0.532 4.852 4.320 -0.000 0.000 0.245 21 A C -2.265 175.323 177.584 0.006 0.000 1.072 21 A CA -0.591 51.445 52.037 -0.002 0.000 0.761 21 A CB -0.343 18.657 19.000 -0.000 0.000 1.004 21 A HN 0.451 nan 8.150 nan 0.000 0.499 22 P HA 0.134 nan 4.420 nan 0.000 0.271 22 P C 0.592 177.920 177.300 0.046 0.000 1.216 22 P CA 0.101 63.223 63.100 0.037 0.000 0.771 22 P CB 1.063 32.789 31.700 0.044 0.000 0.864 23 V N 0.958 120.908 119.914 0.061 0.000 3.605 23 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 23 V C 0.389 176.526 176.094 0.071 0.000 1.386 23 V CA 0.179 62.509 62.300 0.051 0.000 1.053 23 V CB 0.365 32.202 31.823 0.024 0.000 0.857 23 V HN 0.189 nan 8.190 nan 0.000 0.436 24 V N 1.073 121.050 119.914 0.105 0.000 2.709 24 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 24 V C 0.365 176.562 176.094 0.171 0.000 1.062 24 V CA 0.051 62.420 62.300 0.115 0.000 0.901 24 V CB 1.582 33.452 31.823 0.078 0.000 1.003 24 V HN 0.384 nan 8.190 nan 0.000 0.425 25 G N 4.095 113.001 108.800 0.177 0.000 2.487 25 G HA2 0.724 4.684 3.960 -0.000 0.000 0.314 25 G HA3 0.724 4.684 3.960 -0.000 0.000 0.314 25 G C -0.904 174.115 174.900 0.199 0.000 1.267 25 G CA -0.446 44.804 45.100 0.251 0.000 0.937 25 G HN 0.604 nan 8.290 nan 0.000 0.481 26 I N 3.781 124.458 120.570 0.178 0.000 2.330 26 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 26 I C 0.084 176.247 176.117 0.077 0.000 1.001 26 I CA -0.661 60.716 61.300 0.130 0.000 1.193 26 I CB 1.371 39.470 38.000 0.165 0.000 1.345 26 I HN 0.433 nan 8.210 nan 0.000 0.461 27 I N 5.285 125.870 120.570 0.026 0.000 2.785 27 I HA 0.754 4.924 4.170 -0.000 0.000 0.302 27 I C -0.713 175.407 176.117 0.005 0.000 1.069 27 I CA -0.846 60.421 61.300 -0.056 0.000 1.045 27 I CB 2.344 40.216 38.000 -0.214 0.000 1.236 27 I HN 0.599 nan 8.210 nan 0.000 0.429 28 M N 2.264 121.866 119.600 0.004 0.000 2.520 28 M HA 0.540 5.020 4.480 -0.000 0.000 0.280 28 M C 0.012 176.325 176.300 0.022 0.000 1.232 28 M CA -0.604 54.719 55.300 0.039 0.000 0.892 28 M CB 1.926 34.582 32.600 0.093 0.000 1.728 28 M HN 0.693 nan 8.290 nan 0.000 0.475 29 G N 1.058 109.881 108.800 0.037 0.000 2.448 29 G HA2 0.176 4.136 3.960 -0.000 0.000 0.218 29 G HA3 0.176 4.136 3.960 -0.000 0.000 0.218 29 G C 0.362 175.285 174.900 0.037 0.000 1.135 29 G CA 1.007 46.132 45.100 0.042 0.000 0.784 29 G HN 1.104 nan 8.290 nan 0.000 0.543 30 S N -2.560 113.165 115.700 0.042 0.000 2.636 30 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 30 S C 0.402 175.037 174.600 0.059 0.000 1.159 30 S CA -0.017 58.205 58.200 0.036 0.000 0.815 30 S CB 1.400 64.616 63.200 0.027 0.000 1.130 30 S HN -0.051 nan 8.310 nan 0.000 0.471 31 Q N 1.732 121.559 119.800 0.045 0.000 2.181 31 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 31 Q C 1.992 178.067 176.000 0.126 0.000 0.980 31 Q CA 2.850 58.696 55.803 0.071 0.000 0.862 31 Q CB -0.822 27.933 28.738 0.028 0.000 0.905 31 Q HN 0.902 nan 8.270 nan 0.000 0.429 32 S N -0.528 115.223 115.700 0.084 0.000 2.442 32 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 32 S C 1.207 175.861 174.600 0.090 0.000 1.007 32 S CA 1.246 59.492 58.200 0.078 0.000 0.965 32 S CB -0.268 62.957 63.200 0.042 0.000 0.773 32 S HN 0.408 nan 8.310 nan 0.000 0.504 33 D N 0.229 120.693 120.400 0.106 0.000 2.277 33 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 33 D C 1.406 177.785 176.300 0.133 0.000 0.962 33 D CA 0.352 54.411 54.000 0.098 0.000 0.865 33 D CB -0.413 40.442 40.800 0.092 0.000 0.939 33 D HN 0.615 nan 8.370 nan 0.000 0.510 34 W N 2.280 123.578 121.300 -0.003 0.000 2.342 34 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 34 W C 1.821 178.329 176.519 -0.018 0.000 1.213 34 W CA 1.300 58.638 57.345 -0.012 0.000 1.251 34 W CB 0.209 29.659 29.460 -0.018 0.000 1.136 34 W HN -0.076 nan 8.180 nan 0.000 0.526 35 E N 0.204 120.348 120.200 -0.093 0.000 2.171 35 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 35 E C 1.876 178.358 176.600 -0.197 0.000 0.997 35 E CA 2.610 58.903 56.400 -0.179 0.000 0.810 35 E CB -0.515 29.174 29.700 -0.019 0.000 0.738 35 E HN 0.102 nan 8.360 nan 0.000 0.467 36 T N -0.195 114.290 114.554 -0.115 0.000 2.953 36 T HA 0.052 4.402 4.350 -0.000 0.000 0.247 36 T C 1.461 176.118 174.700 -0.073 0.000 1.029 36 T CA 0.882 62.980 62.100 -0.002 0.000 1.144 36 T CB -0.014 68.860 68.868 0.009 0.000 0.870 36 T HN 0.103 nan 8.240 nan 0.000 0.446 37 M N 2.251 121.742 119.600 -0.182 0.000 2.476 37 M HA 0.064 4.544 4.480 -0.000 0.000 0.262 37 M C 2.201 178.198 176.300 -0.504 0.000 1.079 37 M CA 0.910 56.095 55.300 -0.193 0.000 1.104 37 M CB -1.102 31.500 32.600 0.003 0.000 1.409 37 M HN 0.364 nan 8.290 nan 0.000 0.467 38 R N -0.548 119.271 120.500 -1.135 0.000 2.152 38 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 38 R C 1.581 177.460 176.300 -0.701 0.000 1.117 38 R CA 1.288 56.503 56.100 -1.474 0.000 0.981 38 R CB -0.920 28.327 30.300 -1.754 0.000 0.870 38 R HN 0.428 nan 8.270 nan 0.000 0.451 39 H N 0.804 119.662 119.070 -0.354 0.000 2.423 39 H HA 0.084 4.640 4.556 -0.000 0.000 0.297 39 H C 2.177 177.412 175.328 -0.154 0.000 1.075 39 H CA 1.468 57.399 56.048 -0.193 0.000 1.342 39 H CB 0.042 29.716 29.762 -0.147 0.000 1.395 39 H HN 0.464 nan 8.280 nan 0.000 0.530 40 A N 1.040 123.816 122.820 -0.072 0.000 1.897 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 40 A C 2.216 179.717 177.584 -0.138 0.000 1.181 40 A CA 1.607 53.591 52.037 -0.089 0.000 0.620 40 A CB -0.403 18.556 19.000 -0.068 0.000 0.821 40 A HN 0.397 nan 8.150 nan 0.000 0.443 41 D N 0.029 120.368 120.400 -0.102 0.000 2.092 41 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 41 D C 2.011 178.311 176.300 0.000 0.000 0.994 41 D CA 1.965 55.967 54.000 0.003 0.000 0.828 41 D CB -0.222 40.740 40.800 0.271 0.000 0.963 41 D HN 0.318 nan 8.370 nan 0.000 0.450 42 A N -0.144 122.665 122.820 -0.018 0.000 1.908 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 42 A C 2.194 179.776 177.584 -0.003 0.000 1.181 42 A CA 1.505 53.549 52.037 0.011 0.000 0.627 42 A CB -0.980 18.012 19.000 -0.014 0.000 0.818 42 A HN 0.406 nan 8.150 nan 0.000 0.445 43 L N -0.277 120.915 121.223 -0.052 0.000 2.056 43 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 43 L C 2.329 179.112 176.870 -0.144 0.000 1.078 43 L CA 1.466 56.247 54.840 -0.099 0.000 0.749 43 L CB -0.520 41.448 42.059 -0.151 0.000 0.901 43 L HN 0.416 nan 8.230 nan 0.000 0.433 44 L N -1.424 119.683 121.223 -0.194 0.000 2.046 44 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 44 L C 2.321 179.158 176.870 -0.055 0.000 1.077 44 L CA 1.786 56.493 54.840 -0.222 0.000 0.747 44 L CB -1.102 40.629 42.059 -0.547 0.000 0.896 44 L HN 0.257 nan 8.230 nan 0.000 0.432 45 T N -1.000 113.583 114.554 0.049 0.000 2.746 45 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 45 T C 1.777 176.517 174.700 0.067 0.000 1.039 45 T CA 1.511 63.694 62.100 0.139 0.000 1.142 45 T CB -0.149 68.822 68.868 0.172 0.000 0.866 45 T HN 0.369 nan 8.240 nan 0.000 0.444 46 E N 0.598 120.822 120.200 0.040 0.000 2.085 46 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 46 E C 1.552 178.173 176.600 0.035 0.000 0.994 46 E CA 0.900 57.332 56.400 0.053 0.000 0.801 46 E CB -0.146 29.599 29.700 0.074 0.000 0.743 46 E HN 0.443 nan 8.360 nan 0.000 0.453 47 L N 0.517 121.724 121.223 -0.026 0.000 2.612 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 47 L C -0.109 176.753 176.870 -0.013 0.000 1.140 47 L CA 0.156 54.971 54.840 -0.041 0.000 0.896 47 L CB -0.100 41.879 42.059 -0.134 0.000 1.065 47 L HN 0.112 nan 8.230 nan 0.000 0.447 48 E N 0.645 120.854 120.200 0.015 0.000 2.320 48 E HA -0.209 4.141 4.350 -0.000 0.000 0.234 48 E C -0.319 176.296 176.600 0.026 0.000 1.183 48 E CA 0.233 56.651 56.400 0.029 0.000 0.713 48 E CB -1.301 28.412 29.700 0.021 0.000 1.226 48 E HN 0.446 nan 8.360 nan 0.000 0.382 49 I N 0.817 121.414 120.570 0.043 0.000 2.328 49 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 49 I C -2.149 174.072 176.117 0.172 0.000 1.012 49 I CA -2.329 59.001 61.300 0.050 0.000 1.195 49 I CB 1.025 39.020 38.000 -0.009 0.000 1.350 49 I HN -0.186 nan 8.210 nan 0.000 0.464 50 P HA 0.072 nan 4.420 nan 0.000 0.267 50 P C -0.990 176.415 177.300 0.174 0.000 1.205 50 P CA 0.527 63.687 63.100 0.100 0.000 0.765 50 P CB 0.333 32.053 31.700 0.033 0.000 0.828 51 H N 0.726 119.810 119.070 0.024 0.000 2.981 51 H HA 0.482 5.038 4.556 -0.000 0.000 0.327 51 H C -1.253 174.105 175.328 0.050 0.000 1.342 51 H CA -1.046 55.026 56.048 0.040 0.000 1.123 51 H CB 1.413 31.202 29.762 0.045 0.000 1.851 51 H HN 0.446 nan 8.280 nan 0.000 0.531 52 E N 0.866 121.128 120.200 0.104 0.000 2.244 52 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 52 E C -1.132 175.556 176.600 0.147 0.000 0.914 52 E CA -1.190 55.242 56.400 0.052 0.000 0.794 52 E CB 2.410 32.162 29.700 0.087 0.000 1.210 52 E HN 0.499 nan 8.360 nan 0.000 0.414 53 T N 2.578 117.183 114.554 0.084 0.000 2.847 53 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 53 T C -0.533 174.168 174.700 0.002 0.000 0.998 53 T CA -0.558 61.604 62.100 0.104 0.000 0.967 53 T CB 0.317 69.271 68.868 0.143 0.000 0.954 53 T HN 0.364 nan 8.240 nan 0.000 0.441 54 L N 2.545 123.754 121.223 -0.023 0.000 2.341 54 L HA 0.682 5.022 4.340 -0.000 0.000 0.254 54 L C -0.805 176.006 176.870 -0.099 0.000 1.040 54 L CA -1.309 53.478 54.840 -0.088 0.000 0.837 54 L CB 2.205 44.182 42.059 -0.138 0.000 1.425 54 L HN 0.483 nan 8.230 nan 0.000 0.414 55 I N 1.677 122.188 120.570 -0.099 0.000 2.339 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 55 I C -1.055 175.003 176.117 -0.099 0.000 0.994 55 I CA -0.631 60.624 61.300 -0.074 0.000 1.191 55 I CB 1.807 39.778 38.000 -0.049 0.000 1.343 55 I HN 0.141 nan 8.210 nan 0.000 0.458 56 V N 5.017 124.870 119.914 -0.101 0.000 2.524 56 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 56 V C -0.204 175.869 176.094 -0.035 0.000 1.035 56 V CA -0.558 61.683 62.300 -0.098 0.000 0.867 56 V CB 1.865 33.574 31.823 -0.190 0.000 1.004 56 V HN 0.732 nan 8.190 nan 0.000 0.426 57 S N 3.259 118.957 115.700 -0.004 0.000 2.429 57 S HA 0.610 5.080 4.470 -0.000 0.000 0.302 57 S C 1.201 175.816 174.600 0.024 0.000 1.115 57 S CA 0.177 58.398 58.200 0.035 0.000 1.095 57 S CB 1.596 64.835 63.200 0.066 0.000 0.987 57 S HN 1.013 nan 8.310 nan 0.000 0.474 58 A N 4.221 127.021 122.820 -0.034 0.000 1.969 58 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 58 A C 1.427 178.950 177.584 -0.101 0.000 1.169 58 A CA 1.624 53.615 52.037 -0.076 0.000 0.635 58 A CB -0.781 18.133 19.000 -0.143 0.000 0.810 58 A HN 0.995 nan 8.150 nan 0.000 0.445 59 H N -1.268 117.852 119.070 0.085 0.000 2.399 59 H HA 0.166 4.722 4.556 -0.000 0.000 0.300 59 H C 2.168 177.531 175.328 0.058 0.000 1.048 59 H CA 1.194 57.288 56.048 0.077 0.000 1.370 59 H CB 0.049 29.816 29.762 0.009 0.000 1.428 59 H HN 0.380 nan 8.280 nan 0.000 0.534 60 R N 0.250 120.849 120.500 0.165 0.000 2.189 60 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 60 R C 0.276 176.612 176.300 0.061 0.000 1.012 60 R CA 1.360 57.517 56.100 0.095 0.000 1.015 60 R CB 0.569 30.911 30.300 0.070 0.000 0.938 60 R HN 0.287 nan 8.270 nan 0.000 0.472 61 T N -1.722 112.863 114.554 0.051 0.000 3.630 61 T HA 0.238 4.588 4.350 -0.000 0.000 0.238 61 T C -2.064 172.649 174.700 0.022 0.000 1.195 61 T CA -1.505 60.610 62.100 0.025 0.000 1.433 61 T CB 1.230 70.101 68.868 0.005 0.000 0.940 61 T HN -0.128 nan 8.240 nan 0.000 0.641 62 P HA -0.101 nan 4.420 nan 0.000 0.216 62 P C 0.774 178.064 177.300 -0.017 0.000 1.150 62 P CA 1.130 64.269 63.100 0.066 0.000 0.837 62 P CB 0.304 32.072 31.700 0.114 0.000 0.786 63 D N -0.465 119.915 120.400 -0.034 0.000 2.183 63 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 63 D C 2.233 178.455 176.300 -0.130 0.000 0.969 63 D CA 0.682 54.623 54.000 -0.099 0.000 0.842 63 D CB -0.347 40.421 40.800 -0.053 0.000 0.957 63 D HN 0.218 nan 8.370 nan 0.000 0.484 64 R N 0.518 120.975 120.500 -0.072 0.000 2.096 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 64 R C 2.254 178.520 176.300 -0.055 0.000 1.127 64 R CA 0.715 56.784 56.100 -0.052 0.000 0.968 64 R CB -0.266 30.017 30.300 -0.028 0.000 0.861 64 R HN 0.088 nan 8.270 nan 0.000 0.440 65 L N 0.843 122.023 121.223 -0.072 0.000 2.027 65 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 65 L C 2.282 179.009 176.870 -0.238 0.000 1.074 65 L CA 2.150 56.964 54.840 -0.043 0.000 0.745 65 L CB -0.904 41.183 42.059 0.047 0.000 0.898 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 A N -0.572 121.850 122.820 -0.662 0.000 1.873 66 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 66 A C 2.136 179.273 177.584 -0.746 0.000 1.193 66 A CA 2.196 53.366 52.037 -1.446 0.000 0.629 66 A CB -1.225 16.938 19.000 -1.395 0.000 0.826 66 A HN 0.608 nan 8.150 nan 0.000 0.447 67 D N -2.352 117.813 120.400 -0.391 0.000 2.117 67 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 67 D C 1.763 177.990 176.300 -0.122 0.000 0.987 67 D CA 1.543 55.414 54.000 -0.215 0.000 0.829 67 D CB -0.270 40.455 40.800 -0.125 0.000 0.961 67 D HN 0.515 nan 8.370 nan 0.000 0.460 68 Y N 0.715 120.923 120.300 -0.154 0.000 2.097 68 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 68 Y C 2.188 178.058 175.900 -0.050 0.000 1.152 68 Y CA 2.184 60.238 58.100 -0.077 0.000 1.136 68 Y CB -0.668 37.764 38.460 -0.047 0.000 0.975 68 Y HN 0.048 nan 8.280 nan 0.000 0.498 69 A N 0.400 123.255 122.820 0.059 0.000 1.898 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 69 A C 2.379 179.957 177.584 -0.009 0.000 1.181 69 A CA 1.711 53.791 52.037 0.072 0.000 0.620 69 A CB -0.828 18.333 19.000 0.269 0.000 0.819 69 A HN 0.532 nan 8.150 nan 0.000 0.442 70 R N -0.367 120.091 120.500 -0.071 0.000 2.105 70 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 70 R C 2.019 178.277 176.300 -0.070 0.000 1.135 70 R CA 2.049 58.118 56.100 -0.051 0.000 0.967 70 R CB -0.330 29.885 30.300 -0.141 0.000 0.861 70 R HN 0.667 nan 8.270 nan 0.000 0.442 71 T N -3.320 111.157 114.554 -0.129 0.000 3.060 71 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 71 T C 1.722 176.321 174.700 -0.168 0.000 1.079 71 T CA 0.380 62.403 62.100 -0.129 0.000 1.013 71 T CB 0.497 69.288 68.868 -0.128 0.000 0.975 71 T HN 0.235 nan 8.240 nan 0.000 0.518 72 A N 2.079 124.758 122.820 -0.235 0.000 1.892 72 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 72 A C 2.777 180.287 177.584 -0.123 0.000 1.188 72 A CA 2.117 53.998 52.037 -0.259 0.000 0.631 72 A CB -1.502 17.341 19.000 -0.262 0.000 0.822 72 A HN 0.777 nan 8.150 nan 0.000 0.447 73 A N 0.686 123.464 122.820 -0.071 0.000 1.858 73 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 73 A C 1.974 179.539 177.584 -0.032 0.000 1.190 73 A CA 1.851 53.868 52.037 -0.033 0.000 0.617 73 A CB -0.824 18.167 19.000 -0.014 0.000 0.827 73 A HN 0.791 nan 8.150 nan 0.000 0.443 74 E N -0.339 119.837 120.200 -0.038 0.000 2.265 74 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 74 E C 1.776 178.354 176.600 -0.036 0.000 0.996 74 E CA 1.009 57.391 56.400 -0.031 0.000 0.832 74 E CB -0.309 29.372 29.700 -0.032 0.000 0.756 74 E HN 0.576 nan 8.360 nan 0.000 0.491 75 R N 0.052 120.519 120.500 -0.056 0.000 2.313 75 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 75 R C 1.026 177.306 176.300 -0.034 0.000 0.958 75 R CA 0.553 56.621 56.100 -0.054 0.000 1.047 75 R CB 0.276 30.522 30.300 -0.090 0.000 0.955 75 R HN 0.470 nan 8.270 nan 0.000 0.481 76 G N 0.622 109.408 108.800 -0.023 0.000 2.176 76 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 76 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 76 G C 0.132 175.038 174.900 0.010 0.000 0.986 76 G CA -0.436 44.663 45.100 -0.001 0.000 0.643 76 G HN 0.149 nan 8.290 nan 0.000 0.522 77 L N 0.398 121.617 121.223 -0.007 0.000 2.453 77 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 77 L C 1.341 178.232 176.870 0.035 0.000 1.182 77 L CA -0.174 54.674 54.840 0.014 0.000 0.858 77 L CB 0.692 42.742 42.059 -0.015 0.000 1.120 77 L HN 0.094 nan 8.230 nan 0.000 0.474 78 N N 0.723 119.461 118.700 0.064 0.000 2.463 78 N HA 0.156 4.896 4.740 -0.000 0.000 0.183 78 N C -0.689 174.872 175.510 0.085 0.000 1.064 78 N CA 0.312 53.417 53.050 0.093 0.000 0.879 78 N CB 0.869 39.449 38.487 0.154 0.000 1.148 78 N HN 0.262 nan 8.380 nan 0.000 0.451 79 V N 0.966 120.926 119.914 0.078 0.000 2.971 79 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 79 V C -1.005 175.141 176.094 0.086 0.000 1.130 79 V CA -0.820 61.525 62.300 0.074 0.000 0.964 79 V CB 2.891 34.752 31.823 0.063 0.000 1.029 79 V HN -0.081 nan 8.190 nan 0.000 0.427 80 I N 4.117 124.743 120.570 0.093 0.000 2.465 80 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 80 I C -0.970 175.206 176.117 0.098 0.000 1.014 80 I CA -0.454 60.923 61.300 0.129 0.000 1.093 80 I CB 2.065 40.169 38.000 0.172 0.000 1.267 80 I HN 0.410 nan 8.210 nan 0.000 0.431 81 I N 5.707 126.333 120.570 0.092 0.000 2.355 81 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 81 I C -0.024 176.134 176.117 0.068 0.000 0.999 81 I CA -0.357 60.980 61.300 0.062 0.000 1.163 81 I CB 1.651 39.672 38.000 0.034 0.000 1.316 81 I HN 0.587 nan 8.210 nan 0.000 0.454 82 A N 4.906 127.764 122.820 0.063 0.000 2.331 82 A HA 0.844 5.164 4.320 -0.000 0.000 0.320 82 A C -0.086 177.528 177.584 0.049 0.000 1.138 82 A CA -0.523 51.548 52.037 0.058 0.000 0.790 82 A CB 1.338 20.381 19.000 0.071 0.000 1.206 82 A HN 0.767 nan 8.150 nan 0.000 0.470 83 G N 0.292 109.120 108.800 0.047 0.000 2.416 83 G HA2 0.803 4.763 3.960 -0.000 0.000 0.329 83 G HA3 0.803 4.763 3.960 -0.000 0.000 0.329 83 G C -0.465 174.462 174.900 0.044 0.000 1.173 83 G CA 0.029 45.154 45.100 0.043 0.000 0.929 83 G HN 1.842 nan 8.290 nan 0.000 0.475 84 A N 0.370 123.214 122.820 0.040 0.000 2.594 84 A HA 0.902 5.222 4.320 -0.000 0.000 0.296 84 A C -0.211 177.389 177.584 0.026 0.000 1.061 84 A CA -0.024 52.036 52.037 0.038 0.000 0.689 84 A CB 1.417 20.445 19.000 0.047 0.000 1.280 84 A HN 1.775 nan 8.150 nan 0.000 0.406 85 G N -0.640 108.167 108.800 0.012 0.000 2.537 85 G HA2 0.813 4.773 3.960 -0.000 0.000 0.308 85 G HA3 0.813 4.773 3.960 -0.000 0.000 0.308 85 G C 0.674 175.555 174.900 -0.031 0.000 1.237 85 G CA 0.280 45.378 45.100 -0.004 0.000 0.968 85 G HN 2.451 nan 8.290 nan 0.000 0.481 86 G N 0.095 108.876 108.800 -0.030 0.000 2.561 86 G HA2 0.189 4.149 3.960 -0.000 0.000 0.289 86 G HA3 0.189 4.149 3.960 -0.000 0.000 0.289 86 G C 0.949 175.815 174.900 -0.057 0.000 1.169 86 G CA 0.679 45.748 45.100 -0.051 0.000 0.980 86 G HN 2.138 nan 8.290 nan 0.000 0.550 87 A N 0.833 123.570 122.820 -0.138 0.000 2.981 87 A HA 0.691 5.011 4.320 -0.000 0.000 0.280 87 A C 0.879 178.204 177.584 -0.431 0.000 1.743 87 A CA 1.417 53.328 52.037 -0.210 0.000 1.430 87 A CB -0.896 17.916 19.000 -0.313 0.000 1.085 87 A HN 2.318 nan 8.150 nan 0.000 0.597 88 A N 1.859 124.623 122.820 -0.093 0.000 2.539 88 A HA 0.582 4.902 4.320 -0.000 0.000 0.306 88 A C 0.368 178.083 177.584 0.219 0.000 1.392 88 A CA -0.279 51.757 52.037 -0.002 0.000 1.060 88 A CB -0.647 18.385 19.000 0.053 0.000 1.134 88 A HN 0.793 nan 8.150 nan 0.000 0.542 89 F N 1.606 121.567 119.950 0.017 0.000 2.717 89 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 89 F C 1.760 177.540 175.800 -0.032 0.000 1.117 89 F CA -0.421 57.555 58.000 -0.040 0.000 1.361 89 F CB 0.181 39.104 39.000 -0.129 0.000 1.112 89 F HN 0.580 nan 8.300 nan 0.000 0.594 90 L N 2.457 123.758 121.223 0.130 0.000 1.978 90 L HA -0.140 4.200 4.340 -0.000 0.000 0.218 90 L C -0.803 176.137 176.870 0.116 0.000 1.075 90 L CA 2.527 57.426 54.840 0.099 0.000 0.767 90 L CB -1.729 40.364 42.059 0.057 0.000 0.890 90 L HN -0.123 nan 8.230 nan 0.000 0.434 91 P HA -0.096 nan 4.420 nan 0.000 0.215 91 P C 1.628 178.983 177.300 0.091 0.000 1.157 91 P CA 1.823 64.979 63.100 0.094 0.000 0.868 91 P CB -0.411 31.335 31.700 0.076 0.000 0.788 92 G N -0.514 108.336 108.800 0.084 0.000 2.446 92 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 92 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 92 G C 1.437 176.345 174.900 0.013 0.000 1.168 92 G CA 1.025 46.149 45.100 0.040 0.000 0.771 92 G HN 0.094 nan 8.290 nan 0.000 0.551 93 M N 0.163 119.789 119.600 0.044 0.000 2.229 93 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 93 M C 2.654 179.063 176.300 0.181 0.000 1.063 93 M CA 0.320 55.630 55.300 0.017 0.000 1.114 93 M CB -1.502 31.169 32.600 0.119 0.000 1.387 93 M HN 0.396 nan 8.290 nan 0.000 0.420 94 C N 0.641 120.081 119.300 0.234 0.000 2.432 94 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 94 C C 2.922 178.045 174.990 0.222 0.000 1.249 94 C CA 1.396 60.591 59.018 0.296 0.000 1.725 94 C CB -1.119 26.758 27.740 0.228 0.000 2.028 94 C HN 0.595 nan 8.230 nan 0.000 0.477 95 A N -0.026 122.866 122.820 0.120 0.000 2.019 95 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 95 A C 2.343 179.941 177.584 0.022 0.000 1.164 95 A CA 1.902 53.980 52.037 0.069 0.000 0.644 95 A CB -0.850 18.171 19.000 0.036 0.000 0.805 95 A HN 0.847 nan 8.150 nan 0.000 0.449 96 A N -2.176 120.614 122.820 -0.051 0.000 2.066 96 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 96 A C 1.743 179.209 177.584 -0.198 0.000 1.157 96 A CA 0.886 52.795 52.037 -0.212 0.000 0.670 96 A CB -0.449 18.282 19.000 -0.450 0.000 0.804 96 A HN 0.767 nan 8.150 nan 0.000 0.453 97 W N -0.933 120.375 121.300 0.013 0.000 3.103 97 W HA 0.276 4.936 4.660 -0.000 0.000 0.325 97 W C 0.497 177.020 176.519 0.006 0.000 1.170 97 W CA 0.428 57.780 57.345 0.011 0.000 1.712 97 W CB 0.012 29.485 29.460 0.021 0.000 1.068 97 W HN 0.203 nan 8.180 nan 0.000 0.592 98 T N 0.189 114.864 114.554 0.201 0.000 2.907 98 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 98 T C 0.842 175.584 174.700 0.069 0.000 1.043 98 T CA -0.411 61.760 62.100 0.117 0.000 1.003 98 T CB 1.613 70.541 68.868 0.100 0.000 1.084 98 T HN -0.265 nan 8.240 nan 0.000 0.483 99 R N 2.363 122.890 120.500 0.046 0.000 2.280 99 R HA 0.315 4.655 4.340 -0.000 0.000 0.195 99 R C 0.654 176.968 176.300 0.023 0.000 0.935 99 R CA 0.004 56.120 56.100 0.027 0.000 1.033 99 R CB -0.869 29.441 30.300 0.016 0.000 0.964 99 R HN 0.535 nan 8.270 nan 0.000 0.489 100 L N 3.708 124.949 121.223 0.031 0.000 2.467 100 L HA 0.142 4.482 4.340 -0.000 0.000 0.270 100 L C -1.701 175.191 176.870 0.038 0.000 1.205 100 L CA -1.611 53.248 54.840 0.032 0.000 0.828 100 L CB -0.024 42.057 42.059 0.038 0.000 1.101 100 L HN -0.143 nan 8.230 nan 0.000 0.479 101 P HA 0.115 nan 4.420 nan 0.000 0.276 101 P C -0.935 176.394 177.300 0.049 0.000 1.235 101 P CA -0.134 62.988 63.100 0.035 0.000 0.772 101 P CB 1.207 32.925 31.700 0.030 0.000 0.871 102 V N 5.230 125.174 119.914 0.049 0.000 2.417 102 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 102 V C 0.486 176.610 176.094 0.049 0.000 1.024 102 V CA -0.665 61.672 62.300 0.062 0.000 0.861 102 V CB 1.452 33.319 31.823 0.074 0.000 0.985 102 V HN 0.382 nan 8.190 nan 0.000 0.436 103 L N 4.296 125.548 121.223 0.048 0.000 2.307 103 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 103 L C 0.651 177.544 176.870 0.040 0.000 1.023 103 L CA -0.364 54.497 54.840 0.035 0.000 0.810 103 L CB 1.678 43.752 42.059 0.024 0.000 1.231 103 L HN 0.742 nan 8.230 nan 0.000 0.423 104 G N 2.147 110.967 108.800 0.034 0.000 2.416 104 G HA2 0.573 4.533 3.960 -0.000 0.000 0.324 104 G HA3 0.573 4.533 3.960 -0.000 0.000 0.324 104 G C -1.001 173.916 174.900 0.028 0.000 1.194 104 G CA -0.343 44.780 45.100 0.038 0.000 0.922 104 G HN 0.292 nan 8.290 nan 0.000 0.467 105 V N 4.200 124.131 119.914 0.028 0.000 2.334 105 V HA 0.297 4.417 4.120 -0.000 0.000 0.281 105 V C -2.173 173.934 176.094 0.021 0.000 1.016 105 V CA -1.654 60.657 62.300 0.019 0.000 0.832 105 V CB 1.948 33.779 31.823 0.014 0.000 0.999 105 V HN 0.562 nan 8.190 nan 0.000 0.439 106 P HA 0.176 nan 4.420 nan 0.000 0.276 106 P C -0.370 176.937 177.300 0.012 0.000 1.264 106 P CA 0.014 63.125 63.100 0.018 0.000 0.769 106 P CB 0.739 32.448 31.700 0.016 0.000 0.840 107 V N 4.165 124.087 119.914 0.014 0.000 2.461 107 V HA 0.072 4.192 4.120 -0.000 0.000 0.275 107 V C 0.956 177.053 176.094 0.005 0.000 1.047 107 V CA -0.403 61.903 62.300 0.010 0.000 0.955 107 V CB 0.521 32.353 31.823 0.016 0.000 0.988 107 V HN 0.551 nan 8.190 nan 0.000 0.471 108 E N 3.266 123.467 120.200 0.001 0.000 2.465 108 E HA 0.095 4.445 4.350 -0.000 0.000 0.260 108 E C 0.191 176.790 176.600 -0.002 0.000 0.980 108 E CA -0.139 56.260 56.400 -0.001 0.000 0.927 108 E CB 0.563 30.260 29.700 -0.004 0.000 0.934 108 E HN 0.867 nan 8.360 nan 0.000 0.459 109 S N 3.781 119.478 115.700 -0.004 0.000 2.608 109 S HA 0.270 4.740 4.470 -0.000 0.000 0.291 109 S C 0.916 175.512 174.600 -0.007 0.000 1.146 109 S CA -0.879 57.316 58.200 -0.008 0.000 1.043 109 S CB 2.094 65.287 63.200 -0.012 0.000 1.037 109 S HN 0.746 nan 8.310 nan 0.000 0.520 110 R N 1.038 121.532 120.500 -0.009 0.000 2.088 110 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 110 R C 2.203 178.499 176.300 -0.006 0.000 1.136 110 R CA 1.883 57.979 56.100 -0.007 0.000 0.926 110 R CB -1.146 29.149 30.300 -0.008 0.000 0.837 110 R HN 0.844 nan 8.270 nan 0.000 0.429 111 A N 0.991 123.806 122.820 -0.008 0.000 1.840 111 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 111 A C 2.094 179.676 177.584 -0.004 0.000 1.198 111 A CA 1.100 53.133 52.037 -0.006 0.000 0.608 111 A CB -0.421 18.575 19.000 -0.007 0.000 0.839 111 A HN 0.396 nan 8.150 nan 0.000 0.443 112 L N -0.840 120.380 121.223 -0.004 0.000 2.627 112 L HA 0.053 4.393 4.340 -0.000 0.000 0.232 112 L C 0.039 176.909 176.870 -0.000 0.000 1.150 112 L CA -0.064 54.775 54.840 -0.001 0.000 0.917 112 L CB -0.180 41.880 42.059 0.001 0.000 1.104 112 L HN 0.260 nan 8.230 nan 0.000 0.445 113 K N 0.469 120.868 120.400 -0.002 0.000 3.016 113 K HA -0.254 4.066 4.320 -0.000 0.000 0.262 113 K C 1.105 177.704 176.600 -0.001 0.000 1.043 113 K CA 0.797 57.083 56.287 -0.002 0.000 0.761 113 K CB -2.245 30.254 32.500 -0.002 0.000 1.230 113 K HN 0.676 nan 8.250 nan 0.000 0.485 114 G N -0.682 108.118 108.800 -0.000 0.000 2.176 114 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.253 114 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.253 114 G C 0.911 175.815 174.900 0.007 0.000 0.979 114 G CA 0.450 45.551 45.100 0.003 0.000 0.641 114 G HN 0.194 nan 8.290 nan 0.000 0.530 115 M N 1.415 121.019 119.600 0.007 0.000 2.159 115 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 115 M C 2.344 178.654 176.300 0.017 0.000 1.063 115 M CA 2.383 57.689 55.300 0.011 0.000 1.110 115 M CB -0.952 31.654 32.600 0.009 0.000 1.374 115 M HN 0.554 nan 8.290 nan 0.000 0.411 116 D N -0.752 119.657 120.400 0.016 0.000 2.144 116 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 116 D C 1.763 178.082 176.300 0.032 0.000 0.978 116 D CA 1.394 55.408 54.000 0.024 0.000 0.833 116 D CB -0.803 40.007 40.800 0.016 0.000 0.961 116 D HN 0.183 nan 8.370 nan 0.000 0.470 117 S N 0.345 116.058 115.700 0.021 0.000 2.356 117 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 117 S C 1.792 176.414 174.600 0.036 0.000 1.032 117 S CA 0.870 59.085 58.200 0.026 0.000 1.005 117 S CB -0.490 62.719 63.200 0.015 0.000 0.867 117 S HN 0.260 nan 8.310 nan 0.000 0.449 118 L N 2.030 123.269 121.223 0.028 0.000 1.994 118 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 118 L C 2.013 178.904 176.870 0.034 0.000 1.071 118 L CA 1.689 56.545 54.840 0.027 0.000 0.745 118 L CB -0.757 41.313 42.059 0.018 0.000 0.892 118 L HN 0.276 nan 8.230 nan 0.000 0.431 119 L N -1.107 120.138 121.223 0.036 0.000 2.083 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 119 L C 2.462 179.366 176.870 0.057 0.000 1.083 119 L CA 1.283 56.147 54.840 0.039 0.000 0.752 119 L CB -0.747 41.333 42.059 0.036 0.000 0.899 119 L HN 0.245 nan 8.230 nan 0.000 0.433 120 S N -0.038 115.710 115.700 0.080 0.000 2.399 120 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 120 S C 1.889 176.560 174.600 0.119 0.000 1.022 120 S CA 1.215 59.493 58.200 0.129 0.000 0.983 120 S CB -0.122 63.184 63.200 0.175 0.000 0.803 120 S HN 0.321 nan 8.310 nan 0.000 0.480 121 I N -0.380 120.241 120.570 0.086 0.000 2.556 121 I HA 0.027 4.197 4.170 -0.000 0.000 0.251 121 I C 2.227 178.372 176.117 0.046 0.000 1.105 121 I CA 0.446 61.789 61.300 0.071 0.000 1.436 121 I CB -0.283 37.753 38.000 0.061 0.000 1.139 121 I HN 0.125 nan 8.210 nan 0.000 0.438 122 V N 0.819 120.755 119.914 0.037 0.000 2.548 122 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 122 V C 1.644 177.749 176.094 0.018 0.000 1.055 122 V CA 1.450 63.765 62.300 0.024 0.000 1.065 122 V CB -0.352 31.483 31.823 0.020 0.000 0.681 122 V HN 0.399 nan 8.190 nan 0.000 0.462 123 Q N 0.498 120.311 119.800 0.021 0.000 2.292 123 Q HA 0.155 4.495 4.340 -0.000 0.000 0.235 123 Q C 0.118 176.120 176.000 0.002 0.000 0.910 123 Q CA 0.077 55.888 55.803 0.012 0.000 0.952 123 Q CB -0.276 28.471 28.738 0.015 0.000 1.089 123 Q HN 0.473 nan 8.270 nan 0.000 0.431 124 M N 2.517 122.117 119.600 0.000 0.000 2.238 124 M HA 0.135 4.615 4.480 -0.000 0.000 0.350 124 M C -1.654 174.635 176.300 -0.019 0.000 1.321 124 M CA -1.531 53.761 55.300 -0.013 0.000 1.097 124 M CB -0.321 32.273 32.600 -0.010 0.000 1.713 124 M HN 0.021 nan 8.290 nan 0.000 0.455 125 P HA 0.177 nan 4.420 nan 0.000 0.272 125 P C 0.073 177.356 177.300 -0.029 0.000 1.230 125 P CA -0.376 62.706 63.100 -0.030 0.000 0.788 125 P CB 0.273 31.949 31.700 -0.040 0.000 0.949 126 G N -0.434 108.352 108.800 -0.024 0.000 2.265 126 G HA2 0.321 4.281 3.960 -0.000 0.000 0.240 126 G HA3 0.321 4.281 3.960 -0.000 0.000 0.240 126 G C 0.939 175.823 174.900 -0.028 0.000 1.270 126 G CA 0.339 45.426 45.100 -0.022 0.000 0.901 126 G HN 0.911 nan 8.290 nan 0.000 0.507 127 G N 0.162 108.946 108.800 -0.026 0.000 2.481 127 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.200 127 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.200 127 G C 0.037 174.917 174.900 -0.033 0.000 1.012 127 G CA 0.143 45.225 45.100 -0.030 0.000 0.676 127 G HN 1.527 nan 8.290 nan 0.000 0.488 128 V N 3.095 122.988 119.914 -0.036 0.000 2.385 128 V HA 0.513 4.633 4.120 -0.000 0.000 0.277 128 V C -2.322 173.759 176.094 -0.022 0.000 1.012 128 V CA -1.249 61.029 62.300 -0.036 0.000 0.832 128 V CB 1.728 33.514 31.823 -0.060 0.000 1.028 128 V HN 0.232 nan 8.190 nan 0.000 0.436 129 P HA 0.584 nan 4.420 nan 0.000 0.279 129 P C -0.983 176.322 177.300 0.009 0.000 1.252 129 P CA -0.551 62.548 63.100 -0.001 0.000 0.811 129 P CB 1.664 33.364 31.700 0.001 0.000 1.035 130 V N 0.920 120.842 119.914 0.013 0.000 2.610 130 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 130 V C 0.334 176.440 176.094 0.020 0.000 1.067 130 V CA -0.688 61.626 62.300 0.023 0.000 0.894 130 V CB 1.796 33.637 31.823 0.030 0.000 1.015 130 V HN 0.776 nan 8.190 nan 0.000 0.432 131 G N 2.862 111.675 108.800 0.021 0.000 2.372 131 G HA2 0.456 4.416 3.960 -0.000 0.000 0.286 131 G HA3 0.456 4.416 3.960 -0.000 0.000 0.286 131 G C 0.102 175.012 174.900 0.017 0.000 1.153 131 G CA 0.055 45.165 45.100 0.016 0.000 0.985 131 G HN 0.583 nan 8.290 nan 0.000 0.429 132 T N 3.789 118.352 114.554 0.015 0.000 2.875 132 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 132 T C 0.271 174.977 174.700 0.010 0.000 0.995 132 T CA -0.549 61.560 62.100 0.016 0.000 1.060 132 T CB 1.558 70.437 68.868 0.018 0.000 0.967 132 T HN 0.101 nan 8.240 nan 0.000 0.476 133 L N 1.337 122.564 121.223 0.008 0.000 2.299 133 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 133 L C 0.942 177.812 176.870 0.000 0.000 1.012 133 L CA -1.147 53.694 54.840 0.001 0.000 0.816 133 L CB 0.591 42.648 42.059 -0.005 0.000 1.355 133 L HN 0.772 nan 8.230 nan 0.000 0.457 134 A N 0.368 123.185 122.820 -0.005 0.000 2.448 134 A HA 0.268 4.588 4.320 -0.000 0.000 0.239 134 A C 0.290 177.868 177.584 -0.009 0.000 1.080 134 A CA -0.179 51.854 52.037 -0.007 0.000 0.779 134 A CB -0.277 18.716 19.000 -0.012 0.000 1.026 134 A HN 0.550 nan 8.150 nan 0.000 0.499 135 I N 1.538 122.103 120.570 -0.008 0.000 2.648 135 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 135 I C 1.310 177.415 176.117 -0.020 0.000 1.153 135 I CA 1.595 62.890 61.300 -0.009 0.000 1.426 135 I CB -0.386 37.610 38.000 -0.006 0.000 1.381 135 I HN 1.173 nan 8.210 nan 0.000 0.571 136 G N 4.148 112.937 108.800 -0.018 0.000 2.632 136 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 136 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 136 G C 0.725 175.592 174.900 -0.054 0.000 1.341 136 G CA 0.065 45.146 45.100 -0.031 0.000 0.880 136 G HN 0.923 nan 8.290 nan 0.000 0.566 137 A N -0.993 121.766 122.820 -0.102 0.000 1.903 137 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 137 A C 2.839 180.294 177.584 -0.216 0.000 1.191 137 A CA 3.570 55.462 52.037 -0.240 0.000 0.638 137 A CB -1.032 17.669 19.000 -0.499 0.000 0.823 137 A HN 1.669 nan 8.150 nan 0.000 0.451 138 S N -0.791 114.819 115.700 -0.150 0.000 2.383 138 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 138 S C 2.007 176.572 174.600 -0.058 0.000 1.030 138 S CA 1.165 59.308 58.200 -0.095 0.000 1.002 138 S CB -0.582 62.581 63.200 -0.062 0.000 0.829 138 S HN 0.821 nan 8.310 nan 0.000 0.467 139 G N 0.992 109.763 108.800 -0.048 0.000 2.403 139 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 139 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 139 G C 1.534 176.418 174.900 -0.026 0.000 1.154 139 G CA 0.771 45.854 45.100 -0.028 0.000 0.784 139 G HN 0.559 nan 8.290 nan 0.000 0.538 140 A N 0.771 123.575 122.820 -0.027 0.000 1.898 140 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 140 A C 2.196 179.766 177.584 -0.023 0.000 1.181 140 A CA 2.082 54.111 52.037 -0.014 0.000 0.620 140 A CB -0.414 18.593 19.000 0.012 0.000 0.819 140 A HN 0.381 nan 8.150 nan 0.000 0.442 141 K N -0.525 119.860 120.400 -0.026 0.000 2.057 141 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 141 K C 1.613 178.173 176.600 -0.067 0.000 1.049 141 K CA 1.607 57.873 56.287 -0.034 0.000 0.931 141 K CB -0.196 32.291 32.500 -0.023 0.000 0.714 141 K HN 0.383 nan 8.250 nan 0.000 0.440 142 N N 0.595 119.265 118.700 -0.050 0.000 2.309 142 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 142 N C 1.475 176.951 175.510 -0.056 0.000 1.018 142 N CA 1.103 54.122 53.050 -0.051 0.000 0.876 142 N CB -0.206 38.266 38.487 -0.025 0.000 0.972 142 N HN 0.301 nan 8.380 nan 0.000 0.434 143 A N 0.779 123.572 122.820 -0.046 0.000 1.898 143 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 143 A C 2.335 179.882 177.584 -0.062 0.000 1.181 143 A CA 1.738 53.753 52.037 -0.037 0.000 0.620 143 A CB -0.741 18.247 19.000 -0.021 0.000 0.819 143 A HN 0.286 nan 8.150 nan 0.000 0.442 144 A N -0.242 122.524 122.820 -0.090 0.000 1.877 144 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 144 A C 2.170 179.656 177.584 -0.163 0.000 1.186 144 A CA 1.486 53.443 52.037 -0.133 0.000 0.620 144 A CB -0.608 18.296 19.000 -0.161 0.000 0.822 144 A HN 0.460 nan 8.150 nan 0.000 0.443 145 L N -1.112 119.998 121.223 -0.190 0.000 2.093 145 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 145 L C 2.531 179.321 176.870 -0.134 0.000 1.085 145 L CA 0.957 55.658 54.840 -0.232 0.000 0.755 145 L CB -0.403 41.499 42.059 -0.262 0.000 0.904 145 L HN 0.455 nan 8.230 nan 0.000 0.435 146 L N 0.054 121.227 121.223 -0.084 0.000 2.056 146 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 146 L C 2.615 179.466 176.870 -0.032 0.000 1.078 146 L CA 1.975 56.789 54.840 -0.043 0.000 0.749 146 L CB -0.766 41.279 42.059 -0.023 0.000 0.901 146 L HN 0.132 nan 8.230 nan 0.000 0.433 147 A N -0.496 122.299 122.820 -0.041 0.000 1.933 147 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 147 A C 2.445 180.010 177.584 -0.033 0.000 1.175 147 A CA 1.802 53.825 52.037 -0.023 0.000 0.628 147 A CB -1.099 17.881 19.000 -0.033 0.000 0.814 147 A HN 0.563 nan 8.150 nan 0.000 0.444 148 A N 0.345 123.118 122.820 -0.078 0.000 1.898 148 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 148 A C 2.491 180.042 177.584 -0.055 0.000 1.181 148 A CA 2.272 54.253 52.037 -0.093 0.000 0.620 148 A CB -0.980 17.925 19.000 -0.159 0.000 0.819 148 A HN 1.029 nan 8.150 nan 0.000 0.442 149 S N -0.300 115.376 115.700 -0.041 0.000 2.447 149 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 149 S C 1.794 176.418 174.600 0.040 0.000 1.006 149 S CA 1.241 59.438 58.200 -0.004 0.000 0.957 149 S CB -0.610 62.588 63.200 -0.004 0.000 0.773 149 S HN 0.482 nan 8.310 nan 0.000 0.507 150 I N 1.011 121.614 120.570 0.055 0.000 2.277 150 I HA -0.043 4.127 4.170 -0.000 0.000 0.243 150 I C 2.299 178.579 176.117 0.272 0.000 1.094 150 I CA 0.962 62.340 61.300 0.129 0.000 1.393 150 I CB -0.268 37.796 38.000 0.107 0.000 1.078 150 I HN 0.267 nan 8.210 nan 0.000 0.417 151 L N 0.563 121.856 121.223 0.117 0.000 2.141 151 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 151 L C 2.729 179.449 176.870 -0.249 0.000 1.094 151 L CA 1.012 55.769 54.840 -0.139 0.000 0.763 151 L CB -0.649 41.300 42.059 -0.184 0.000 0.908 151 L HN 0.219 nan 8.230 nan 0.000 0.437 152 A N 0.046 122.835 122.820 -0.051 0.000 2.067 152 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 152 A C 2.217 179.840 177.584 0.064 0.000 1.158 152 A CA 0.991 53.012 52.037 -0.027 0.000 0.661 152 A CB -0.559 18.439 19.000 -0.004 0.000 0.801 152 A HN 0.381 nan 8.150 nan 0.000 0.452 153 L N -1.537 119.806 121.223 0.200 0.000 2.187 153 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 153 L C 1.507 178.583 176.870 0.344 0.000 1.100 153 L CA 1.332 56.324 54.840 0.254 0.000 0.765 153 L CB -0.426 41.773 42.059 0.234 0.000 0.904 153 L HN 0.846 nan 8.230 nan 0.000 0.437 154 Y N -3.872 116.429 120.300 0.003 0.000 2.721 154 Y HA 0.444 4.994 4.550 -0.000 0.000 0.251 154 Y C 0.119 176.022 175.900 0.005 0.000 1.136 154 Y CA -0.956 57.146 58.100 0.004 0.000 1.142 154 Y CB 0.018 38.480 38.460 0.003 0.000 1.212 154 Y HN -0.054 nan 8.280 nan 0.000 0.565 155 N N 2.034 120.680 118.700 -0.090 0.000 2.685 155 N HA 0.273 5.013 4.740 -0.000 0.000 0.252 155 N C -2.659 172.820 175.510 -0.052 0.000 1.261 155 N CA -1.995 50.980 53.050 -0.123 0.000 0.768 155 N CB 1.792 40.137 38.487 -0.236 0.000 1.304 155 N HN -0.034 nan 8.380 nan 0.000 0.536 156 P HA -0.149 nan 4.420 nan 0.000 0.216 156 P C 1.105 178.402 177.300 -0.005 0.000 1.157 156 P CA 1.810 64.910 63.100 0.001 0.000 0.880 156 P CB 0.374 32.079 31.700 0.008 0.000 0.791 157 A N -0.879 121.933 122.820 -0.013 0.000 1.877 157 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 157 A C 2.157 179.734 177.584 -0.011 0.000 1.186 157 A CA 1.686 53.718 52.037 -0.008 0.000 0.620 157 A CB -1.662 17.331 19.000 -0.012 0.000 0.822 157 A HN 0.185 nan 8.150 nan 0.000 0.443 158 L N -0.239 120.965 121.223 -0.032 0.000 2.056 158 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 158 L C 2.627 179.485 176.870 -0.020 0.000 1.078 158 L CA 2.148 56.966 54.840 -0.037 0.000 0.749 158 L CB -0.881 41.133 42.059 -0.075 0.000 0.901 158 L HN 0.340 nan 8.230 nan 0.000 0.433 159 A N -0.247 122.563 122.820 -0.016 0.000 1.917 159 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 159 A C 2.465 180.061 177.584 0.021 0.000 1.182 159 A CA 2.079 54.119 52.037 0.005 0.000 0.633 159 A CB -1.224 17.784 19.000 0.013 0.000 0.819 159 A HN 0.606 nan 8.150 nan 0.000 0.448 160 A N -0.445 122.386 122.820 0.020 0.000 1.898 160 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 160 A C 2.254 179.865 177.584 0.045 0.000 1.181 160 A CA 1.403 53.458 52.037 0.030 0.000 0.620 160 A CB -0.435 18.579 19.000 0.023 0.000 0.819 160 A HN 0.555 nan 8.150 nan 0.000 0.442 161 R N -1.187 119.338 120.500 0.041 0.000 2.075 161 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 161 R C 2.107 178.469 176.300 0.105 0.000 1.126 161 R CA 1.372 57.511 56.100 0.065 0.000 0.963 161 R CB -0.585 29.741 30.300 0.042 0.000 0.858 161 R HN 0.484 nan 8.270 nan 0.000 0.435 162 L N 1.633 122.896 121.223 0.066 0.000 2.017 162 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 162 L C 2.267 179.229 176.870 0.154 0.000 1.073 162 L CA 1.984 56.873 54.840 0.081 0.000 0.745 162 L CB -0.571 41.493 42.059 0.009 0.000 0.894 162 L HN 0.047 nan 8.230 nan 0.000 0.432 163 E N -0.790 119.472 120.200 0.103 0.000 2.085 163 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 163 E C 1.972 178.639 176.600 0.111 0.000 0.994 163 E CA 2.268 58.726 56.400 0.096 0.000 0.801 163 E CB -0.598 29.139 29.700 0.062 0.000 0.743 163 E HN 0.525 nan 8.360 nan 0.000 0.453 164 T N -0.460 114.161 114.554 0.112 0.000 2.746 164 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 164 T C 1.224 175.998 174.700 0.123 0.000 1.039 164 T CA 1.285 63.442 62.100 0.094 0.000 1.142 164 T CB -0.625 68.292 68.868 0.082 0.000 0.866 164 T HN 0.439 nan 8.240 nan 0.000 0.444 165 W N 2.223 123.523 121.300 0.001 0.000 2.355 165 W HA -0.109 4.551 4.660 -0.000 0.000 0.309 165 W C 2.357 178.875 176.519 -0.000 0.000 1.206 165 W CA 0.817 58.162 57.345 0.000 0.000 1.284 165 W CB 0.034 29.494 29.460 -0.000 0.000 1.145 165 W HN -0.068 nan 8.180 nan 0.000 0.502 166 R N 0.242 120.973 120.500 0.384 0.000 2.081 166 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 166 R C 2.238 178.557 176.300 0.032 0.000 1.131 166 R CA 1.621 57.867 56.100 0.243 0.000 0.960 166 R CB -1.671 28.764 30.300 0.225 0.000 0.856 166 R HN 0.332 nan 8.270 nan 0.000 0.436 167 A N 1.161 123.998 122.820 0.028 0.000 1.902 167 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 167 A C 2.197 179.738 177.584 -0.072 0.000 1.181 167 A CA 1.155 53.184 52.037 -0.013 0.000 0.623 167 A CB -0.503 18.500 19.000 0.004 0.000 0.818 167 A HN 0.217 nan 8.150 nan 0.000 0.443 168 L N -0.168 120.981 121.223 -0.124 0.000 2.056 168 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 168 L C 2.540 179.262 176.870 -0.247 0.000 1.078 168 L CA 2.592 57.323 54.840 -0.182 0.000 0.749 168 L CB -0.765 41.155 42.059 -0.231 0.000 0.901 168 L HN 0.624 nan 8.230 nan 0.000 0.433 169 Q N -1.239 118.341 119.800 -0.367 0.000 2.061 169 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 169 Q C 1.923 177.814 176.000 -0.181 0.000 0.984 169 Q CA 2.707 58.290 55.803 -0.366 0.000 0.846 169 Q CB -0.205 28.265 28.738 -0.447 0.000 0.902 169 Q HN 0.549 nan 8.270 nan 0.000 0.421 170 T N 0.509 114.992 114.554 -0.118 0.000 2.708 170 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 170 T C 1.745 176.406 174.700 -0.065 0.000 1.037 170 T CA 1.405 63.466 62.100 -0.066 0.000 1.146 170 T CB -0.417 68.430 68.868 -0.035 0.000 0.865 170 T HN 0.498 nan 8.240 nan 0.000 0.435 171 A N 0.981 123.758 122.820 -0.072 0.000 2.067 171 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 171 A C 2.405 179.949 177.584 -0.067 0.000 1.158 171 A CA 1.382 53.383 52.037 -0.060 0.000 0.661 171 A CB -0.455 18.512 19.000 -0.056 0.000 0.801 171 A HN 0.429 nan 8.150 nan 0.000 0.452 172 S N -0.510 115.135 115.700 -0.092 0.000 2.562 172 S HA 0.115 4.585 4.470 -0.000 0.000 0.221 172 S C 0.513 175.070 174.600 -0.071 0.000 0.975 172 S CA -0.076 58.070 58.200 -0.089 0.000 0.918 172 S CB -0.154 62.971 63.200 -0.124 0.000 0.772 172 S HN 0.250 nan 8.310 nan 0.000 0.531 173 V N 5.431 125.307 119.914 -0.064 0.000 2.479 173 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 173 V C -1.510 174.561 176.094 -0.037 0.000 1.031 173 V CA -1.711 60.560 62.300 -0.048 0.000 1.038 173 V CB -0.022 31.777 31.823 -0.041 0.000 0.981 173 V HN 0.289 nan 8.190 nan 0.000 0.478 174 P HA 0.164 nan 4.420 nan 0.000 0.269 174 P C 0.253 177.540 177.300 -0.021 0.000 1.215 174 P CA -0.324 62.761 63.100 -0.025 0.000 0.780 174 P CB 0.946 32.632 31.700 -0.023 0.000 0.898 175 N N -0.500 118.189 118.700 -0.018 0.000 2.376 175 N HA -0.013 4.727 4.740 -0.000 0.000 0.177 175 N C 0.596 176.098 175.510 -0.013 0.000 1.024 175 N CA 0.650 53.691 53.050 -0.015 0.000 0.893 175 N CB 0.164 38.643 38.487 -0.013 0.000 0.980 175 N HN 0.592 nan 8.380 nan 0.000 0.439 176 S N 0.389 116.081 115.700 -0.012 0.000 2.564 176 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 176 S C -2.917 171.676 174.600 -0.011 0.000 1.124 176 S CA -1.118 57.076 58.200 -0.011 0.000 0.869 176 S CB 2.451 65.645 63.200 -0.009 0.000 1.105 176 S HN -0.091 nan 8.310 nan 0.000 0.472 177 P HA 0.428 nan 4.420 nan 0.000 0.277 177 P C -0.766 176.528 177.300 -0.009 0.000 1.240 177 P CA -0.612 62.483 63.100 -0.010 0.000 0.798 177 P CB 0.498 32.193 31.700 -0.009 0.000 0.979 178 I N 2.226 122.791 120.570 -0.009 0.000 2.293 178 I HA -0.021 4.149 4.170 -0.000 0.000 0.299 178 I C 1.654 177.767 176.117 -0.007 0.000 1.153 178 I CA 0.033 61.328 61.300 -0.008 0.000 1.302 178 I CB 0.040 38.035 38.000 -0.008 0.000 1.460 178 I HN 0.453 nan 8.210 nan 0.000 0.552 179 T N 1.135 115.685 114.554 -0.006 0.000 3.215 179 T HA -0.054 4.296 4.350 -0.000 0.000 0.254 179 T C 0.721 175.418 174.700 -0.005 0.000 1.149 179 T CA -0.358 61.739 62.100 -0.005 0.000 1.042 179 T CB -0.452 68.413 68.868 -0.005 0.000 0.966 179 T HN 0.685 nan 8.240 nan 0.000 0.534 180 E N 1.675 121.873 120.200 -0.005 0.000 2.324 180 E HA 0.096 4.446 4.350 -0.000 0.000 0.271 180 E C -0.481 176.117 176.600 -0.004 0.000 1.028 180 E CA -0.766 55.632 56.400 -0.004 0.000 0.890 180 E CB 0.243 29.941 29.700 -0.004 0.000 1.004 180 E HN 0.153 nan 8.360 nan 0.000 0.431 181 D N 0.000 120.398 120.400 -0.003 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 181 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683