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 2x9s_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 L N 2.099 123.304 121.223 -0.030 0.000 2.326 2 L HA 0.397 4.737 4.340 0.000 0.000 0.278 2 L C -1.197 175.534 176.870 -0.232 0.000 1.297 2 L CA 0.304 55.114 54.840 -0.049 0.000 0.630 2 L CB -0.334 41.698 42.059 -0.045 0.000 0.911 2 L HN 0.623 nan 8.230 nan 0.000 0.529 3 M N -0.531 118.939 119.600 -0.217 0.000 2.823 3 M HA 0.912 5.392 4.480 0.000 0.000 0.282 3 M C -2.417 173.791 176.300 -0.153 0.000 1.177 3 M CA -1.551 53.464 55.300 -0.475 0.000 0.871 3 M CB 1.065 33.240 32.600 -0.708 0.000 1.595 3 M HN 0.108 nan 8.290 nan 0.000 0.524 4 P HA 0.404 nan 4.420 nan 0.000 0.294 4 P C -0.614 176.660 177.300 -0.043 0.000 1.294 4 P CA -0.403 62.729 63.100 0.053 0.000 0.827 4 P CB 1.875 33.637 31.700 0.103 0.000 0.992 5 R N 1.449 121.947 120.500 -0.004 0.000 2.133 5 R HA -0.088 4.252 4.340 0.000 0.000 0.247 5 R C 0.881 177.169 176.300 -0.020 0.000 1.151 5 R CA 1.633 57.724 56.100 -0.016 0.000 0.971 5 R CB -0.035 30.258 30.300 -0.012 0.000 0.866 5 R HN 0.543 nan 8.270 nan 0.000 0.447 6 R N -1.284 119.206 120.500 -0.016 0.000 2.764 6 R HA 0.512 4.852 4.340 0.000 0.000 0.270 6 R C -1.243 175.054 176.300 -0.006 0.000 1.014 6 R CA -0.735 55.356 56.100 -0.015 0.000 0.904 6 R CB 2.161 32.449 30.300 -0.021 0.000 1.236 6 R HN -0.070 nan 8.270 nan 0.000 0.466 7 M N 0.763 120.358 119.600 -0.009 0.000 2.413 7 M HA 0.318 4.798 4.480 0.000 0.000 0.287 7 M C 0.105 176.360 176.300 -0.074 0.000 1.186 7 M CA -0.799 54.502 55.300 0.002 0.000 0.927 7 M CB 2.808 35.446 32.600 0.064 0.000 1.715 7 M HN 0.393 nan 8.290 nan 0.000 0.478 8 K N 0.513 120.824 120.400 -0.148 0.000 2.148 8 K HA -0.006 4.314 4.320 0.000 0.000 0.204 8 K C -0.585 175.561 176.600 -0.756 0.000 1.050 8 K CA 1.398 57.400 56.287 -0.475 0.000 0.942 8 K CB 0.075 32.217 32.500 -0.597 0.000 0.724 8 K HN 0.446 nan 8.250 nan 0.000 0.446 9 Y N -0.969 119.350 120.300 0.031 0.000 2.477 9 Y HA 0.311 4.861 4.550 0.000 0.000 0.347 9 Y C 0.928 176.854 175.900 0.043 0.000 0.981 9 Y CA -1.087 57.031 58.100 0.029 0.000 1.033 9 Y CB 1.687 40.161 38.460 0.022 0.000 1.245 9 Y HN -0.301 nan 8.280 nan 0.000 0.455 10 R N 1.026 121.633 120.500 0.178 0.000 2.112 10 R HA 0.183 4.523 4.340 0.000 0.000 0.216 10 R C -0.465 175.893 176.300 0.096 0.000 1.080 10 R CA 0.885 57.062 56.100 0.129 0.000 0.996 10 R CB 0.355 30.708 30.300 0.088 0.000 0.902 10 R HN 0.612 nan 8.270 nan 0.000 0.449 11 K N 0.759 121.205 120.400 0.077 0.000 2.259 11 K HA 0.195 4.515 4.320 0.000 0.000 0.252 11 K C -1.103 175.509 176.600 0.020 0.000 0.936 11 K CA -0.688 55.610 56.287 0.018 0.000 0.810 11 K CB 2.112 34.610 32.500 -0.004 0.000 1.143 11 K HN 0.076 nan 8.250 nan 0.000 0.427 12 Q N 1.120 120.914 119.800 -0.010 0.000 2.379 12 Q HA 0.249 4.589 4.340 0.000 0.000 0.278 12 Q C -1.106 174.885 176.000 -0.016 0.000 1.068 12 Q CA -1.092 54.700 55.803 -0.019 0.000 0.816 12 Q CB 1.565 30.299 28.738 -0.007 0.000 1.387 12 Q HN 0.418 nan 8.270 nan 0.000 0.413 13 Q N 1.390 121.182 119.800 -0.012 0.000 2.354 13 Q HA -0.062 4.278 4.340 0.000 0.000 0.310 13 Q C 0.557 176.598 176.000 0.069 0.000 1.104 13 Q CA 0.416 56.230 55.803 0.018 0.000 0.968 13 Q CB 0.759 29.501 28.738 0.006 0.000 1.251 13 Q HN 0.606 nan 8.270 nan 0.000 0.411 14 R N 1.070 121.648 120.500 0.130 0.000 2.080 14 R HA -0.143 4.197 4.340 0.000 0.000 0.236 14 R C 1.092 177.581 176.300 0.315 0.000 1.137 14 R CA 1.425 57.702 56.100 0.294 0.000 0.943 14 R CB -0.375 30.093 30.300 0.280 0.000 0.846 14 R HN 0.984 nan 8.270 nan 0.000 0.431 15 G N -0.522 108.385 108.800 0.178 0.000 2.499 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 15 G C -0.628 174.350 174.900 0.130 0.000 1.251 15 G CA -0.099 45.088 45.100 0.146 0.000 0.917 15 G HN 0.294 nan 8.290 nan 0.000 0.580 16 R N -1.591 118.984 120.500 0.125 0.000 2.829 16 R HA 0.622 4.962 4.340 0.000 0.000 0.267 16 R C -1.277 175.075 176.300 0.086 0.000 1.051 16 R CA -0.805 55.339 56.100 0.073 0.000 0.927 16 R CB 0.832 31.153 30.300 0.034 0.000 1.292 16 R HN 0.708 nan 8.270 nan 0.000 0.445 17 L N 2.271 123.517 121.223 0.038 0.000 2.490 17 L HA 0.423 4.763 4.340 0.000 0.000 0.256 17 L C -1.084 175.794 176.870 0.014 0.000 1.089 17 L CA -0.920 53.943 54.840 0.039 0.000 0.916 17 L CB 1.362 43.437 42.059 0.026 0.000 1.188 17 L HN 0.218 nan 8.230 nan 0.000 0.476 18 K N 1.530 121.939 120.400 0.016 0.000 2.297 18 K HA 0.462 4.782 4.320 0.000 0.000 0.286 18 K C 0.912 177.513 176.600 0.002 0.000 1.053 18 K CA -0.197 56.093 56.287 0.005 0.000 0.940 18 K CB 1.093 33.597 32.500 0.006 0.000 1.019 18 K HN 0.488 nan 8.250 nan 0.000 0.475 19 G N 1.810 110.607 108.800 -0.004 0.000 2.945 19 G HA2 0.255 4.215 3.960 0.000 0.000 0.248 19 G HA3 0.255 4.215 3.960 0.000 0.000 0.248 19 G C -0.377 174.517 174.900 -0.009 0.000 1.250 19 G CA 0.089 45.185 45.100 -0.008 0.000 0.886 19 G HN 1.020 nan 8.290 nan 0.000 0.609 20 A N -1.805 121.006 122.820 -0.015 0.000 2.435 20 A HA 0.051 4.371 4.320 0.000 0.000 0.686 20 A C 1.019 178.587 177.584 -0.026 0.000 0.138 20 A CA 0.664 52.688 52.037 -0.020 0.000 0.024 20 A CB -1.531 17.460 19.000 -0.015 0.000 3.974 20 A HN 1.668 nan 8.150 nan 0.000 0.548 21 T N 2.243 116.772 114.554 -0.041 0.000 3.088 21 T HA 0.139 4.489 4.350 0.000 0.000 0.259 21 T C 1.447 176.116 174.700 -0.051 0.000 1.122 21 T CA 1.340 63.409 62.100 -0.051 0.000 1.095 21 T CB -0.115 68.706 68.868 -0.078 0.000 0.930 21 T HN 1.477 nan 8.240 nan 0.000 0.508 22 K N -0.036 120.338 120.400 -0.044 0.000 8.070 22 K HA -0.186 4.134 4.320 0.000 0.000 0.487 22 K C 0.508 177.070 176.600 -0.063 0.000 0.363 22 K CA 1.513 57.776 56.287 -0.040 0.000 1.957 22 K CB -1.484 31.000 32.500 -0.028 0.000 0.676 22 K HN 0.549 nan 8.250 nan 0.000 0.908 23 G N -1.888 106.860 108.800 -0.087 0.000 2.704 23 G HA2 0.515 4.475 3.960 0.000 0.000 0.293 23 G HA3 0.515 4.475 3.960 0.000 0.000 0.293 23 G C 0.434 175.227 174.900 -0.179 0.000 1.421 23 G CA 0.294 45.313 45.100 -0.136 0.000 0.870 23 G HN 1.081 nan 8.290 nan 0.000 0.492 24 G N 0.439 109.065 108.800 -0.290 0.000 2.159 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 24 G C 0.772 175.479 174.900 -0.321 0.000 0.986 24 G CA 0.963 45.887 45.100 -0.293 0.000 0.651 24 G HN 1.124 nan 8.290 nan 0.000 0.523 25 D N -0.235 119.944 120.400 -0.369 0.000 2.348 25 D HA 0.056 4.696 4.640 0.000 0.000 0.216 25 D C 0.920 177.069 176.300 -0.251 0.000 0.970 25 D CA 1.093 54.931 54.000 -0.270 0.000 0.889 25 D CB -0.219 40.471 40.800 -0.183 0.000 0.912 25 D HN 0.661 nan 8.370 nan 0.000 0.524 26 Y N -1.467 118.751 120.300 -0.137 0.000 2.587 26 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 26 Y C 1.265 177.097 175.900 -0.114 0.000 1.065 26 Y CA -1.843 56.133 58.100 -0.206 0.000 1.126 26 Y CB 0.465 38.890 38.460 -0.059 0.000 1.279 26 Y HN -0.341 nan 8.280 nan 0.000 0.489 27 V N 1.075 121.113 119.914 0.207 0.000 2.222 27 V HA -0.129 3.991 4.120 0.000 0.000 0.240 27 V C 2.006 178.311 176.094 0.352 0.000 1.040 27 V CA 3.196 65.641 62.300 0.241 0.000 0.988 27 V CB -1.544 30.446 31.823 0.279 0.000 0.633 27 V HN 1.420 nan 8.190 nan 0.000 0.452 28 A N -2.387 120.597 122.820 0.274 0.000 3.413 28 A HA -0.269 4.051 4.320 0.000 0.000 0.268 28 A C 1.007 178.640 177.584 0.082 0.000 1.128 28 A CA 2.248 54.394 52.037 0.182 0.000 1.062 28 A CB -1.745 17.486 19.000 0.384 0.000 1.121 28 A HN 0.551 nan 8.150 nan 0.000 0.895 29 F N -2.236 117.645 119.950 -0.115 0.000 1.885 29 F HA 0.485 5.012 4.527 0.000 0.000 0.228 29 F C 1.979 177.718 175.800 -0.102 0.000 1.217 29 F CA 0.616 58.424 58.000 -0.320 0.000 1.307 29 F CB -0.671 37.803 39.000 -0.877 0.000 1.822 29 F HN 0.338 nan 8.300 nan 0.000 0.336 30 G N -0.170 108.819 108.800 0.315 0.000 2.514 30 G HA2 0.165 4.125 3.960 0.000 0.000 0.245 30 G HA3 0.165 4.125 3.960 0.000 0.000 0.245 30 G C 0.078 175.098 174.900 0.200 0.000 1.488 30 G CA 0.321 45.667 45.100 0.411 0.000 1.063 30 G HN 0.260 nan 8.290 nan 0.000 0.557 31 D N -1.963 118.525 120.400 0.147 0.000 2.470 31 D HA 0.139 4.779 4.640 0.000 0.000 0.238 31 D C -0.416 175.670 176.300 -0.356 0.000 1.054 31 D CA 0.708 54.632 54.000 -0.126 0.000 0.896 31 D CB 0.783 41.471 40.800 -0.187 0.000 1.118 31 D HN 0.280 nan 8.370 nan 0.000 0.497 32 Y N 0.152 120.564 120.300 0.187 0.000 2.462 32 Y HA 0.580 5.130 4.550 0.000 0.000 0.346 32 Y C 0.656 176.675 175.900 0.198 0.000 0.976 32 Y CA -0.971 57.237 58.100 0.180 0.000 1.044 32 Y CB 2.619 41.170 38.460 0.152 0.000 1.230 32 Y HN -0.227 nan 8.280 nan 0.000 0.455 33 G N 1.345 110.336 108.800 0.318 0.000 2.605 33 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 33 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 33 G C -2.375 172.636 174.900 0.185 0.000 1.304 33 G CA -0.837 44.404 45.100 0.235 0.000 0.941 33 G HN 0.443 nan 8.290 nan 0.000 0.475 34 L N 1.542 122.856 121.223 0.153 0.000 2.316 34 L HA 0.651 4.991 4.340 0.000 0.000 0.280 34 L C -0.419 176.443 176.870 -0.014 0.000 1.006 34 L CA -0.917 53.982 54.840 0.098 0.000 0.836 34 L CB 1.400 43.574 42.059 0.192 0.000 1.221 34 L HN 0.348 nan 8.230 nan 0.000 0.418 35 V N 5.779 125.680 119.914 -0.021 0.000 2.435 35 V HA 0.806 4.926 4.120 0.000 0.000 0.290 35 V C 0.403 176.458 176.094 -0.065 0.000 1.030 35 V CA -0.362 61.899 62.300 -0.065 0.000 0.881 35 V CB 1.542 33.328 31.823 -0.062 0.000 0.983 35 V HN 0.966 nan 8.190 nan 0.000 0.445 36 A N 6.371 129.138 122.820 -0.089 0.000 2.488 36 A HA 0.446 4.766 4.320 0.000 0.000 0.249 36 A C 0.660 178.214 177.584 -0.051 0.000 1.083 36 A CA -0.018 51.975 52.037 -0.073 0.000 0.768 36 A CB 0.268 19.217 19.000 -0.085 0.000 1.017 36 A HN 1.000 nan 8.150 nan 0.000 0.496 37 L N 0.917 122.117 121.223 -0.039 0.000 2.575 37 L HA 0.177 4.517 4.340 0.000 0.000 0.228 37 L C 0.529 177.384 176.870 -0.026 0.000 1.075 37 L CA 0.505 55.327 54.840 -0.029 0.000 0.867 37 L CB -0.005 42.040 42.059 -0.022 0.000 1.097 37 L HN 0.754 nan 8.230 nan 0.000 0.485 38 E N 0.967 121.151 120.200 -0.027 0.000 2.244 38 E HA 0.353 4.703 4.350 0.000 0.000 0.266 38 E C -2.477 174.109 176.600 -0.022 0.000 0.914 38 E CA -2.161 54.225 56.400 -0.024 0.000 0.794 38 E CB 1.709 31.395 29.700 -0.024 0.000 1.210 38 E HN -0.143 nan 8.360 nan 0.000 0.414 39 P HA 0.403 nan 4.420 nan 0.000 0.282 39 P C -1.199 176.097 177.300 -0.008 0.000 1.249 39 P CA -0.161 62.934 63.100 -0.009 0.000 0.806 39 P CB 1.405 33.099 31.700 -0.011 0.000 0.984 40 A N 1.638 124.479 122.820 0.034 0.000 2.490 40 A HA 0.499 4.819 4.320 0.000 0.000 0.292 40 A C -2.135 175.586 177.584 0.228 0.000 1.047 40 A CA -0.690 51.377 52.037 0.051 0.000 0.632 40 A CB 0.392 19.403 19.000 0.018 0.000 1.323 40 A HN 0.350 nan 8.150 nan 0.000 0.448 41 W N 0.674 121.940 121.300 -0.056 0.000 2.314 41 W HA 0.633 5.293 4.660 -0.000 0.000 0.310 41 W C -0.920 175.544 176.519 -0.092 0.000 1.075 41 W CA -1.116 56.186 57.345 -0.071 0.000 1.253 41 W CB 1.056 30.463 29.460 -0.087 0.000 1.238 41 W HN 0.358 nan 8.180 nan 0.000 0.440 42 I N 3.431 124.057 120.570 0.094 0.000 2.304 42 I HA 0.137 4.307 4.170 0.000 0.000 0.291 42 I C 1.075 177.178 176.117 -0.024 0.000 1.018 42 I CA -0.682 60.633 61.300 0.026 0.000 1.260 42 I CB 0.674 38.679 38.000 0.008 0.000 1.390 42 I HN 0.285 nan 8.210 nan 0.000 0.475 43 T N 2.675 117.207 114.554 -0.038 0.000 2.918 43 T HA 0.380 4.730 4.350 0.000 0.000 0.302 43 T C 1.362 176.038 174.700 -0.041 0.000 1.045 43 T CA -0.200 61.856 62.100 -0.072 0.000 1.114 43 T CB 1.212 70.025 68.868 -0.092 0.000 0.965 43 T HN 0.648 nan 8.240 nan 0.000 0.540 44 A N 2.439 125.230 122.820 -0.048 0.000 2.024 44 A HA -0.136 4.184 4.320 0.000 0.000 0.220 44 A C 2.450 180.027 177.584 -0.011 0.000 1.164 44 A CA 1.388 53.401 52.037 -0.041 0.000 0.643 44 A CB -0.689 18.277 19.000 -0.056 0.000 0.806 44 A HN 0.927 nan 8.150 nan 0.000 0.451 45 Q N -0.145 119.650 119.800 -0.007 0.000 2.369 45 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 45 Q C 1.570 177.574 176.000 0.006 0.000 0.963 45 Q CA 1.437 57.240 55.803 0.000 0.000 0.894 45 Q CB -0.445 28.293 28.738 -0.000 0.000 0.965 45 Q HN 0.870 nan 8.270 nan 0.000 0.475 46 Q N 0.420 120.228 119.800 0.013 0.000 2.134 46 Q HA 0.119 4.459 4.340 0.000 0.000 0.195 46 Q C 2.348 178.388 176.000 0.066 0.000 0.958 46 Q CA 0.381 56.205 55.803 0.034 0.000 0.840 46 Q CB 0.084 28.844 28.738 0.037 0.000 0.918 46 Q HN 0.255 nan 8.270 nan 0.000 0.467 47 I N 1.335 121.958 120.570 0.088 0.000 2.113 47 I HA -0.341 3.829 4.170 0.000 0.000 0.242 47 I C 2.520 178.678 176.117 0.070 0.000 1.064 47 I CA 1.438 62.837 61.300 0.165 0.000 1.320 47 I CB -0.251 37.828 38.000 0.133 0.000 1.028 47 I HN 0.252 nan 8.210 nan 0.000 0.406 48 E N 1.413 121.630 120.200 0.029 0.000 2.021 48 E HA -0.260 4.090 4.350 0.000 0.000 0.200 48 E C 2.113 178.696 176.600 -0.030 0.000 1.015 48 E CA 2.151 58.548 56.400 -0.004 0.000 0.824 48 E CB -0.522 29.177 29.700 -0.001 0.000 0.762 48 E HN 0.400 nan 8.360 nan 0.000 0.454 49 A N 0.929 123.739 122.820 -0.017 0.000 1.927 49 A HA -0.224 4.096 4.320 0.000 0.000 0.220 49 A C 2.492 180.043 177.584 -0.055 0.000 1.185 49 A CA 3.148 55.169 52.037 -0.027 0.000 0.639 49 A CB -1.323 17.672 19.000 -0.008 0.000 0.820 49 A HN 0.452 nan 8.150 nan 0.000 0.451 50 A N -0.727 122.060 122.820 -0.056 0.000 1.877 50 A HA -0.175 4.145 4.320 0.000 0.000 0.216 50 A C 2.260 179.691 177.584 -0.254 0.000 1.186 50 A CA 1.826 53.790 52.037 -0.122 0.000 0.620 50 A CB -0.572 18.387 19.000 -0.070 0.000 0.822 50 A HN 0.578 nan 8.150 nan 0.000 0.443 51 R N -0.386 119.944 120.500 -0.284 0.000 2.103 51 R HA -0.148 4.192 4.340 0.000 0.000 0.234 51 R C 2.036 178.214 176.300 -0.202 0.000 1.132 51 R CA 2.210 58.133 56.100 -0.295 0.000 0.925 51 R CB -0.726 29.459 30.300 -0.191 0.000 0.842 51 R HN 0.277 nan 8.270 nan 0.000 0.430 52 V N 1.343 121.178 119.914 -0.131 0.000 2.317 52 V HA -0.330 3.790 4.120 0.000 0.000 0.251 52 V C 2.531 178.550 176.094 -0.126 0.000 1.065 52 V CA 2.077 64.315 62.300 -0.103 0.000 1.049 52 V CB -0.942 30.841 31.823 -0.066 0.000 0.651 52 V HN 0.627 nan 8.190 nan 0.000 0.450 53 A N -0.986 121.755 122.820 -0.131 0.000 1.948 53 A HA -0.279 4.041 4.320 0.000 0.000 0.220 53 A C 2.227 179.693 177.584 -0.196 0.000 1.177 53 A CA 2.472 54.432 52.037 -0.129 0.000 0.636 53 A CB -0.432 18.504 19.000 -0.106 0.000 0.815 53 A HN 0.539 nan 8.150 nan 0.000 0.449 54 M N -0.799 118.625 119.600 -0.294 0.000 2.081 54 M HA -0.103 4.378 4.480 0.000 0.000 0.261 54 M C 2.368 178.253 176.300 -0.692 0.000 1.075 54 M CA 1.763 56.754 55.300 -0.514 0.000 1.133 54 M CB -0.627 31.680 32.600 -0.487 0.000 1.330 54 M HN 0.450 nan 8.290 nan 0.000 0.414 55 V N 0.147 119.825 119.914 -0.393 0.000 2.324 55 V HA -0.276 3.844 4.120 0.000 0.000 0.250 55 V C 2.361 178.359 176.094 -0.161 0.000 1.060 55 V CA 1.735 63.914 62.300 -0.201 0.000 1.042 55 V CB -0.741 31.044 31.823 -0.062 0.000 0.650 55 V HN 0.393 nan 8.190 nan 0.000 0.450 56 R N -0.386 120.025 120.500 -0.148 0.000 2.083 56 R HA -0.142 4.198 4.340 0.000 0.000 0.237 56 R C 2.384 178.629 176.300 -0.092 0.000 1.137 56 R CA 2.092 58.139 56.100 -0.089 0.000 0.951 56 R CB -1.613 28.646 30.300 -0.069 0.000 0.851 56 R HN 0.882 nan 8.270 nan 0.000 0.434 57 H N 0.709 119.633 119.070 -0.243 0.000 2.253 57 H HA -0.155 4.401 4.556 0.000 0.000 0.296 57 H C 0.261 175.540 175.328 -0.081 0.000 1.067 57 H CA 1.869 57.798 56.048 -0.199 0.000 1.245 57 H CB -0.132 29.452 29.762 -0.296 0.000 1.364 57 H HN 0.119 nan 8.280 nan 0.000 0.494 58 F N 2.301 122.179 119.950 -0.119 0.000 2.759 58 F HA 0.336 4.863 4.527 0.000 0.000 0.322 58 F C -0.048 175.703 175.800 -0.081 0.000 1.199 58 F CA -1.391 56.511 58.000 -0.163 0.000 1.272 58 F CB -1.010 37.974 39.000 -0.027 0.000 1.467 58 F HN -0.046 nan 8.300 nan 0.000 0.561 59 R N 0.227 120.786 120.500 0.098 0.000 2.587 59 R HA 0.039 4.378 4.340 0.000 0.000 0.268 59 R C 0.218 176.575 176.300 0.096 0.000 0.978 59 R CA -0.293 55.852 56.100 0.076 0.000 1.097 59 R CB -0.397 29.908 30.300 0.009 0.000 0.917 59 R HN 0.578 nan 8.270 nan 0.000 0.414 60 R N 0.761 121.310 120.500 0.082 0.000 2.728 60 R HA -0.192 4.148 4.340 0.000 0.000 0.283 60 R C 0.202 176.525 176.300 0.039 0.000 0.956 60 R CA 0.908 57.037 56.100 0.048 0.000 0.785 60 R CB -1.803 28.509 30.300 0.020 0.000 2.035 60 R HN 1.044 nan 8.270 nan 0.000 0.510 61 G N 0.036 108.857 108.800 0.034 0.000 2.604 61 G HA2 0.591 4.551 3.960 0.000 0.000 0.242 61 G HA3 0.591 4.551 3.960 0.000 0.000 0.242 61 G C 0.302 175.103 174.900 -0.165 0.000 1.208 61 G CA -0.303 44.743 45.100 -0.090 0.000 0.912 61 G HN 0.527 nan 8.290 nan 0.000 0.502 62 G N -0.567 107.996 108.800 -0.395 0.000 2.347 62 G HA2 0.328 4.288 3.960 0.000 0.000 0.426 62 G HA3 0.328 4.288 3.960 0.000 0.000 0.426 62 G C 0.109 174.910 174.900 -0.165 0.000 1.302 62 G CA 0.589 45.498 45.100 -0.320 0.000 1.226 62 G HN 0.591 nan 8.290 nan 0.000 0.684 63 K N -1.050 119.261 120.400 -0.150 0.000 2.259 63 K HA 0.582 4.902 4.320 0.000 0.000 0.249 63 K C -0.777 175.689 176.600 -0.225 0.000 0.942 63 K CA -0.682 55.492 56.287 -0.189 0.000 0.816 63 K CB 1.209 33.542 32.500 -0.279 0.000 1.155 63 K HN 0.344 nan 8.250 nan 0.000 0.428 64 I N 3.317 123.734 120.570 -0.255 0.000 2.474 64 I HA 0.355 4.525 4.170 0.000 0.000 0.294 64 I C -1.046 174.865 176.117 -0.343 0.000 1.005 64 I CA -0.947 60.245 61.300 -0.180 0.000 1.113 64 I CB 1.273 39.249 38.000 -0.040 0.000 1.289 64 I HN 0.448 nan 8.210 nan 0.000 0.436 65 F N 5.952 125.967 119.950 0.108 0.000 2.427 65 F HA 0.457 4.984 4.527 0.000 0.000 0.348 65 F C 0.268 176.141 175.800 0.123 0.000 1.125 65 F CA -0.903 57.132 58.000 0.057 0.000 0.989 65 F CB 1.367 40.358 39.000 -0.015 0.000 1.165 65 F HN 0.206 nan 8.300 nan 0.000 0.442 66 I N 0.956 121.702 120.570 0.294 0.000 2.291 66 I HA 0.521 4.691 4.170 0.000 0.000 0.290 66 I C 0.840 177.072 176.117 0.191 0.000 1.050 66 I CA -0.710 60.809 61.300 0.365 0.000 1.245 66 I CB 1.278 39.452 38.000 0.289 0.000 1.405 66 I HN 0.514 nan 8.210 nan 0.000 0.478 67 R N 5.310 125.877 120.500 0.111 0.000 2.299 67 R HA 0.339 4.679 4.340 0.000 0.000 0.197 67 R C 0.323 176.596 176.300 -0.045 0.000 0.971 67 R CA 0.567 56.632 56.100 -0.059 0.000 1.030 67 R CB -0.198 30.028 30.300 -0.124 0.000 0.932 67 R HN 0.888 nan 8.270 nan 0.000 0.477 68 I N -4.324 116.252 120.570 0.009 0.000 2.957 68 I HA 0.557 4.727 4.170 0.000 0.000 0.310 68 I C -1.193 175.029 176.117 0.175 0.000 1.063 68 I CA -1.337 59.983 61.300 0.033 0.000 1.033 68 I CB 2.050 40.016 38.000 -0.056 0.000 1.230 68 I HN -0.218 nan 8.210 nan 0.000 0.447 69 F N 4.269 124.203 119.950 -0.027 0.000 2.588 69 F HA 0.552 5.079 4.527 -0.000 0.000 0.318 69 F C -2.667 173.120 175.800 -0.022 0.000 1.155 69 F CA -2.097 55.894 58.000 -0.015 0.000 0.967 69 F CB 2.493 41.481 39.000 -0.020 0.000 1.236 69 F HN 0.282 nan 8.300 nan 0.000 0.455 70 P HA 0.151 nan 4.420 nan 0.000 0.268 70 P C -0.583 176.416 177.300 -0.501 0.000 1.485 70 P CA 0.165 62.983 63.100 -0.470 0.000 1.102 70 P CB 0.484 31.967 31.700 -0.361 0.000 1.501 71 D N 1.881 122.179 120.400 -0.170 0.000 2.441 71 D HA 0.021 4.661 4.640 0.000 0.000 0.210 71 D C 0.281 176.640 176.300 0.098 0.000 1.102 71 D CA -0.007 53.999 54.000 0.009 0.000 0.840 71 D CB 0.407 41.311 40.800 0.172 0.000 0.990 71 D HN 0.251 nan 8.370 nan 0.000 0.505 72 K N 1.582 121.984 120.400 0.005 0.000 2.227 72 K HA 0.358 4.678 4.320 0.000 0.000 0.280 72 K C -2.772 173.770 176.600 -0.096 0.000 1.041 72 K CA -1.788 54.451 56.287 -0.080 0.000 0.905 72 K CB 1.474 33.798 32.500 -0.293 0.000 1.068 72 K HN -0.174 nan 8.250 nan 0.000 0.470 73 P HA 0.057 nan 4.420 nan 0.000 0.278 73 P C -1.634 175.509 177.300 -0.261 0.000 1.238 73 P CA -0.271 62.591 63.100 -0.396 0.000 0.794 73 P CB 0.369 31.911 31.700 -0.263 0.000 0.955 74 Y N 1.624 121.668 120.300 -0.426 0.000 2.335 74 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 74 Y C 0.004 175.811 175.900 -0.155 0.000 0.977 74 Y CA -0.195 57.768 58.100 -0.227 0.000 1.114 74 Y CB 1.052 39.415 38.460 -0.161 0.000 1.182 74 Y HN 0.219 nan 8.280 nan 0.000 0.463 75 T N 5.502 119.776 114.554 -0.467 0.000 2.929 75 T HA 0.546 4.896 4.350 0.000 0.000 0.284 75 T C -1.349 173.068 174.700 -0.472 0.000 1.014 75 T CA -0.701 61.190 62.100 -0.350 0.000 1.051 75 T CB 0.779 69.520 68.868 -0.212 0.000 1.028 75 T HN 0.526 nan 8.240 nan 0.000 0.485 76 K N 2.280 122.528 120.400 -0.255 0.000 2.606 76 K HA 0.310 4.630 4.320 0.000 0.000 0.259 76 K C -0.871 175.671 176.600 -0.096 0.000 1.001 76 K CA -0.509 55.667 56.287 -0.185 0.000 0.881 76 K CB 0.921 33.347 32.500 -0.123 0.000 1.288 76 K HN 0.385 nan 8.250 nan 0.000 0.452 77 K N 3.479 123.833 120.400 -0.077 0.000 2.187 77 K HA 0.250 4.570 4.320 0.000 0.000 0.247 77 K C -2.067 174.514 176.600 -0.031 0.000 1.019 77 K CA -1.474 54.784 56.287 -0.048 0.000 0.893 77 K CB 0.175 32.652 32.500 -0.040 0.000 1.025 77 K HN 0.447 nan 8.250 nan 0.000 0.500 78 P HA 0.091 nan 4.420 nan 0.000 0.277 78 P C -0.514 176.781 177.300 -0.009 0.000 1.276 78 P CA -0.308 62.785 63.100 -0.012 0.000 0.788 78 P CB 0.462 32.156 31.700 -0.010 0.000 1.114 79 L N 0.444 121.664 121.223 -0.004 0.000 2.421 79 L HA 0.156 4.496 4.340 0.000 0.000 0.263 79 L C 0.929 177.797 176.870 -0.003 0.000 1.122 79 L CA -0.103 54.736 54.840 -0.002 0.000 0.804 79 L CB 0.018 42.078 42.059 0.001 0.000 1.150 79 L HN 0.597 nan 8.230 nan 0.000 0.457 80 E N -1.006 119.192 120.200 -0.003 0.000 2.883 80 E HA -0.217 4.133 4.350 0.000 0.000 0.271 80 E C -0.469 176.128 176.600 -0.005 0.000 1.049 80 E CA 0.431 56.829 56.400 -0.004 0.000 0.817 80 E CB -1.577 28.121 29.700 -0.002 0.000 1.407 80 E HN 0.398 nan 8.360 nan 0.000 0.434 81 V N -2.138 117.772 119.914 -0.007 0.000 2.630 81 V HA 0.572 4.692 4.120 0.000 0.000 0.305 81 V C 0.623 176.711 176.094 -0.010 0.000 1.046 81 V CA -0.856 61.439 62.300 -0.008 0.000 0.934 81 V CB 1.918 33.734 31.823 -0.010 0.000 1.003 81 V HN 0.111 nan 8.190 nan 0.000 0.451 82 R N 3.138 123.632 120.500 -0.009 0.000 2.571 82 R HA 0.527 4.867 4.340 0.000 0.000 0.259 82 R C 0.122 176.415 176.300 -0.012 0.000 1.226 82 R CA -0.932 55.162 56.100 -0.009 0.000 1.157 82 R CB 0.231 30.526 30.300 -0.008 0.000 1.220 82 R HN 0.649 nan 8.270 nan 0.000 0.605 83 M N 0.367 119.960 119.600 -0.012 0.000 2.198 83 M HA 0.187 4.667 4.480 0.000 0.000 0.315 83 M C 0.940 177.233 176.300 -0.013 0.000 1.134 83 M CA 0.478 55.770 55.300 -0.013 0.000 1.171 83 M CB -0.007 32.586 32.600 -0.013 0.000 1.413 83 M HN 0.862 nan 8.290 nan 0.000 0.467 84 G N 1.302 110.093 108.800 -0.014 0.000 2.741 84 G HA2 -0.215 3.745 3.960 0.000 0.000 0.222 84 G HA3 -0.215 3.745 3.960 0.000 0.000 0.222 84 G C -0.163 174.729 174.900 -0.012 0.000 1.364 84 G CA 0.042 45.134 45.100 -0.013 0.000 0.866 84 G HN 0.779 nan 8.290 nan 0.000 0.555 85 K N -1.633 118.761 120.400 -0.010 0.000 3.338 85 K HA 0.226 4.546 4.320 0.000 0.000 0.292 85 K C 1.273 177.866 176.600 -0.010 0.000 1.268 85 K CA 2.556 58.838 56.287 -0.009 0.000 0.853 85 K CB -1.485 31.010 32.500 -0.009 0.000 1.342 85 K HN 2.842 nan 8.250 nan 0.000 0.501 86 G N -0.447 108.346 108.800 -0.012 0.000 2.662 86 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 86 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 86 G C -0.821 174.068 174.900 -0.019 0.000 1.271 86 G CA -0.378 44.714 45.100 -0.013 0.000 0.816 86 G HN 0.263 nan 8.290 nan 0.000 0.608 87 K N 0.334 120.722 120.400 -0.020 0.000 2.295 87 K HA 0.519 4.839 4.320 0.000 0.000 0.270 87 K C 1.523 178.101 176.600 -0.038 0.000 1.011 87 K CA 0.380 56.648 56.287 -0.030 0.000 0.953 87 K CB 0.223 32.706 32.500 -0.029 0.000 0.956 87 K HN 1.170 nan 8.250 nan 0.000 0.477 88 G N 2.562 111.329 108.800 -0.055 0.000 2.593 88 G HA2 -0.089 3.871 3.960 0.000 0.000 0.279 88 G HA3 -0.089 3.871 3.960 0.000 0.000 0.279 88 G C -0.609 174.254 174.900 -0.062 0.000 1.329 88 G CA -0.446 44.616 45.100 -0.063 0.000 1.036 88 G HN 0.829 nan 8.290 nan 0.000 0.555 89 N N -2.001 116.660 118.700 -0.064 0.000 2.430 89 N HA 0.417 5.157 4.740 0.000 0.000 0.298 89 N C -0.522 174.939 175.510 -0.082 0.000 1.130 89 N CA -0.886 52.132 53.050 -0.054 0.000 0.894 89 N CB 2.311 40.778 38.487 -0.033 0.000 1.209 89 N HN 0.229 nan 8.380 nan 0.000 0.503 90 V N 2.045 121.909 119.914 -0.083 0.000 2.521 90 V HA -0.007 4.113 4.120 0.000 0.000 0.286 90 V C 0.924 176.960 176.094 -0.098 0.000 1.034 90 V CA 0.443 62.662 62.300 -0.136 0.000 1.045 90 V CB 0.711 32.429 31.823 -0.175 0.000 0.974 90 V HN 0.760 nan 8.190 nan 0.000 0.480 91 E N 2.931 123.086 120.200 -0.074 0.000 2.460 91 E HA 0.312 4.662 4.350 0.000 0.000 0.200 91 E C 0.825 177.435 176.600 0.016 0.000 1.011 91 E CA 0.784 57.193 56.400 0.015 0.000 0.912 91 E CB 1.319 31.084 29.700 0.109 0.000 0.953 91 E HN 0.931 nan 8.360 nan 0.000 0.494 92 G N -0.363 108.376 108.800 -0.102 0.000 2.336 92 G HA2 0.313 4.273 3.960 0.000 0.000 0.286 92 G HA3 0.313 4.273 3.960 0.000 0.000 0.286 92 G C -1.894 172.735 174.900 -0.451 0.000 1.269 92 G CA -0.912 44.126 45.100 -0.104 0.000 0.873 92 G HN -0.020 nan 8.290 nan 0.000 0.494 93 Y N -1.140 119.121 120.300 -0.065 0.000 2.576 93 Y HA 0.747 5.297 4.550 -0.000 0.000 0.346 93 Y C 0.332 176.112 175.900 -0.200 0.000 1.018 93 Y CA -0.687 57.331 58.100 -0.136 0.000 1.050 93 Y CB 2.472 40.825 38.460 -0.177 0.000 1.280 93 Y HN 0.883 nan 8.280 nan 0.000 0.474 94 V N -1.025 118.805 119.914 -0.141 0.000 3.049 94 V HA 1.017 5.137 4.120 0.000 0.000 0.309 94 V C -1.055 174.901 176.094 -0.231 0.000 1.148 94 V CA -1.252 60.921 62.300 -0.212 0.000 0.990 94 V CB 1.538 33.174 31.823 -0.312 0.000 1.039 94 V HN 1.020 nan 8.190 nan 0.000 0.430 95 A N 2.808 125.529 122.820 -0.164 0.000 2.304 95 A HA 0.822 5.142 4.320 0.000 0.000 0.323 95 A C -0.311 177.220 177.584 -0.089 0.000 1.195 95 A CA -0.687 51.275 52.037 -0.125 0.000 0.826 95 A CB 1.296 20.247 19.000 -0.081 0.000 1.184 95 A HN 1.444 nan 8.150 nan 0.000 0.496 96 V N 3.076 122.945 119.914 -0.076 0.000 2.488 96 V HA 0.335 4.455 4.120 0.000 0.000 0.277 96 V C 0.030 176.148 176.094 0.040 0.000 1.046 96 V CA -0.156 62.168 62.300 0.039 0.000 0.986 96 V CB 0.991 32.853 31.823 0.065 0.000 0.989 96 V HN 0.587 nan 8.190 nan 0.000 0.475 97 V N 5.663 125.616 119.914 0.066 0.000 2.540 97 V HA 0.519 4.639 4.120 0.000 0.000 0.302 97 V C -0.009 176.094 176.094 0.014 0.000 1.035 97 V CA -0.923 61.382 62.300 0.008 0.000 0.873 97 V CB 1.835 33.642 31.823 -0.027 0.000 0.992 97 V HN 0.867 nan 8.190 nan 0.000 0.428 98 K N 3.850 124.244 120.400 -0.011 0.000 2.306 98 K HA 0.584 4.904 4.320 0.000 0.000 0.236 98 K C -2.817 173.763 176.600 -0.033 0.000 1.013 98 K CA -2.111 54.168 56.287 -0.012 0.000 0.857 98 K CB 1.769 34.264 32.500 -0.009 0.000 1.214 98 K HN 0.327 nan 8.250 nan 0.000 0.449 99 P HA 0.019 nan 4.420 nan 0.000 0.267 99 P C 0.280 177.552 177.300 -0.046 0.000 1.209 99 P CA 0.831 63.910 63.100 -0.035 0.000 0.763 99 P CB 0.535 32.219 31.700 -0.026 0.000 0.816 100 G N 2.454 111.219 108.800 -0.057 0.000 2.238 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 100 G C 0.383 175.223 174.900 -0.101 0.000 0.996 100 G CA -0.488 44.569 45.100 -0.072 0.000 0.632 100 G HN 0.641 nan 8.290 nan 0.000 0.503 101 R N 1.089 121.527 120.500 -0.102 0.000 2.489 101 R HA 0.473 4.813 4.340 0.000 0.000 0.287 101 R C 0.278 176.493 176.300 -0.143 0.000 1.053 101 R CA 0.134 56.158 56.100 -0.127 0.000 1.036 101 R CB 0.649 30.879 30.300 -0.117 0.000 0.966 101 R HN 0.198 nan 8.270 nan 0.000 0.432 102 V N 8.159 127.981 119.914 -0.154 0.000 2.353 102 V HA 0.069 4.189 4.120 0.000 0.000 0.264 102 V C 1.155 177.138 176.094 -0.184 0.000 1.049 102 V CA -0.040 62.178 62.300 -0.137 0.000 0.896 102 V CB 0.819 32.581 31.823 -0.101 0.000 1.025 102 V HN 0.934 nan 8.190 nan 0.000 0.475 103 M N 3.982 123.407 119.600 -0.291 0.000 2.193 103 M HA 0.230 4.710 4.480 0.000 0.000 0.265 103 M C 0.050 175.972 176.300 -0.630 0.000 1.071 103 M CA 1.859 56.813 55.300 -0.576 0.000 1.140 103 M CB 0.164 32.219 32.600 -0.909 0.000 1.369 103 M HN 0.457 nan 8.290 nan 0.000 0.423 104 F N -0.717 119.253 119.950 0.034 0.000 2.640 104 F HA 0.541 5.068 4.527 0.000 0.000 0.324 104 F C -0.396 175.480 175.800 0.126 0.000 1.077 104 F CA -1.189 56.856 58.000 0.076 0.000 0.965 104 F CB 1.786 40.831 39.000 0.075 0.000 1.351 104 F HN -0.185 nan 8.300 nan 0.000 0.487 105 E N 0.443 120.908 120.200 0.443 0.000 2.372 105 E HA 0.626 4.976 4.350 0.000 0.000 0.279 105 E C -1.781 175.091 176.600 0.453 0.000 0.946 105 E CA -0.910 55.747 56.400 0.429 0.000 0.769 105 E CB 3.439 33.398 29.700 0.433 0.000 1.230 105 E HN 0.417 nan 8.360 nan 0.000 0.442 106 V N -1.380 118.784 119.914 0.417 0.000 3.007 106 V HA 1.037 5.157 4.120 0.000 0.000 0.311 106 V C -0.889 175.388 176.094 0.305 0.000 1.120 106 V CA -0.741 61.755 62.300 0.326 0.000 0.980 106 V CB 1.545 33.573 31.823 0.340 0.000 1.033 106 V HN 0.793 nan 8.190 nan 0.000 0.429 107 A N 1.190 124.112 122.820 0.169 0.000 2.606 107 A HA 0.896 5.216 4.320 0.000 0.000 0.293 107 A C 0.577 178.171 177.584 0.016 0.000 1.082 107 A CA -0.177 51.948 52.037 0.146 0.000 0.685 107 A CB 1.210 20.351 19.000 0.236 0.000 1.284 107 A HN 2.766 nan 8.150 nan 0.000 0.408 108 G N -0.831 107.985 108.800 0.026 0.000 2.273 108 G HA2 0.101 4.061 3.960 0.000 0.000 0.280 108 G HA3 0.101 4.061 3.960 0.000 0.000 0.280 108 G C -0.116 174.722 174.900 -0.104 0.000 1.047 108 G CA 0.536 45.618 45.100 -0.030 0.000 0.869 108 G HN 1.689 nan 8.290 nan 0.000 0.502 109 V N -0.109 119.760 119.914 -0.075 0.000 2.888 109 V HA 0.727 4.847 4.120 0.000 0.000 0.309 109 V C 0.842 176.930 176.094 -0.009 0.000 1.114 109 V CA -0.321 61.890 62.300 -0.148 0.000 0.940 109 V CB 1.982 33.591 31.823 -0.358 0.000 1.021 109 V HN 0.953 nan 8.190 nan 0.000 0.426 110 T N -0.113 114.429 114.554 -0.020 0.000 2.906 110 T HA 0.033 4.383 4.350 0.000 0.000 0.320 110 T C 1.058 175.756 174.700 -0.003 0.000 1.088 110 T CA 0.740 62.852 62.100 0.019 0.000 1.120 110 T CB 0.726 69.601 68.868 0.012 0.000 1.000 110 T HN 0.922 nan 8.240 nan 0.000 0.550 111 E N 0.781 120.982 120.200 0.001 0.000 2.204 111 E HA -0.201 4.149 4.350 0.000 0.000 0.195 111 E C 1.827 178.325 176.600 -0.171 0.000 0.990 111 E CA 1.384 57.690 56.400 -0.158 0.000 0.821 111 E CB -0.002 29.697 29.700 -0.003 0.000 0.750 111 E HN 0.911 nan 8.360 nan 0.000 0.477 112 E N 0.297 120.467 120.200 -0.050 0.000 2.016 112 E HA -0.228 4.122 4.350 0.000 0.000 0.190 112 E C 2.143 178.757 176.600 0.024 0.000 0.985 112 E CA 1.082 57.475 56.400 -0.012 0.000 0.802 112 E CB -0.015 29.701 29.700 0.027 0.000 0.762 112 E HN 0.316 nan 8.360 nan 0.000 0.448 113 Q N 0.229 120.084 119.800 0.091 0.000 2.112 113 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 113 Q C 2.214 178.346 176.000 0.220 0.000 0.987 113 Q CA 1.542 57.502 55.803 0.262 0.000 0.858 113 Q CB -0.283 28.594 28.738 0.231 0.000 0.905 113 Q HN 0.363 nan 8.270 nan 0.000 0.420 114 A N 1.086 123.921 122.820 0.025 0.000 1.851 114 A HA -0.234 4.086 4.320 0.000 0.000 0.216 114 A C 2.081 179.611 177.584 -0.090 0.000 1.195 114 A CA 1.659 53.669 52.037 -0.045 0.000 0.622 114 A CB -0.498 18.234 19.000 -0.447 0.000 0.831 114 A HN 0.227 nan 8.150 nan 0.000 0.444 115 M N -1.033 118.451 119.600 -0.193 0.000 2.286 115 M HA -0.186 4.294 4.480 0.000 0.000 0.262 115 M C 2.062 178.303 176.300 -0.097 0.000 1.071 115 M CA 2.166 57.390 55.300 -0.126 0.000 1.091 115 M CB -1.706 30.827 32.600 -0.113 0.000 1.260 115 M HN 0.533 nan 8.290 nan 0.000 0.442 116 E N 0.426 120.564 120.200 -0.104 0.000 2.136 116 E HA -0.210 4.140 4.350 0.000 0.000 0.208 116 E C 1.831 178.203 176.600 -0.380 0.000 1.035 116 E CA 2.397 58.678 56.400 -0.197 0.000 0.838 116 E CB -0.514 29.091 29.700 -0.159 0.000 0.748 116 E HN 0.447 nan 8.360 nan 0.000 0.459 117 A N 0.490 123.083 122.820 -0.379 0.000 1.842 117 A HA -0.214 4.106 4.320 0.000 0.000 0.217 117 A C 2.479 179.944 177.584 -0.199 0.000 1.206 117 A CA 2.131 53.954 52.037 -0.356 0.000 0.630 117 A CB -1.178 17.817 19.000 -0.009 0.000 0.839 117 A HN 0.358 nan 8.150 nan 0.000 0.447 118 L N -1.086 120.097 121.223 -0.067 0.000 2.127 118 L HA -0.203 4.137 4.340 0.000 0.000 0.211 118 L C 2.784 179.632 176.870 -0.036 0.000 1.089 118 L CA 1.727 56.564 54.840 -0.005 0.000 0.757 118 L CB -0.578 41.524 42.059 0.072 0.000 0.899 118 L HN 0.495 nan 8.230 nan 0.000 0.434 119 R N 0.549 121.007 120.500 -0.070 0.000 2.120 119 R HA -0.161 4.179 4.340 0.000 0.000 0.234 119 R C 2.189 178.463 176.300 -0.044 0.000 1.123 119 R CA 1.233 57.288 56.100 -0.075 0.000 0.975 119 R CB 0.053 30.326 30.300 -0.046 0.000 0.866 119 R HN 0.269 nan 8.270 nan 0.000 0.446 120 I N 0.574 121.120 120.570 -0.041 0.000 2.406 120 I HA -0.094 4.076 4.170 0.000 0.000 0.249 120 I C 2.436 178.563 176.117 0.017 0.000 1.122 120 I CA 1.119 62.434 61.300 0.026 0.000 1.431 120 I CB -1.416 36.539 38.000 -0.076 0.000 1.087 120 I HN 0.196 nan 8.210 nan 0.000 0.424 121 A N 1.067 123.863 122.820 -0.041 0.000 2.015 121 A HA -0.035 4.285 4.320 0.000 0.000 0.219 121 A C 2.408 180.025 177.584 0.055 0.000 1.163 121 A CA 1.620 53.646 52.037 -0.020 0.000 0.646 121 A CB -1.150 17.807 19.000 -0.071 0.000 0.806 121 A HN 0.431 nan 8.150 nan 0.000 0.448 122 G N -2.329 106.476 108.800 0.007 0.000 2.572 122 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 122 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 122 G C 1.256 176.108 174.900 -0.079 0.000 1.133 122 G CA 0.586 45.664 45.100 -0.036 0.000 0.791 122 G HN 0.639 nan 8.290 nan 0.000 0.538 123 H N 0.192 119.269 119.070 0.011 0.000 2.547 123 H HA 0.152 4.708 4.556 0.000 0.000 0.266 123 H C 1.401 176.732 175.328 0.004 0.000 0.988 123 H CA 0.627 56.676 56.048 0.001 0.000 1.147 123 H CB 0.630 30.384 29.762 -0.012 0.000 1.365 123 H HN 0.239 nan 8.280 nan 0.000 0.589 124 K N 0.265 120.730 120.400 0.108 0.000 2.374 124 K HA 0.235 4.555 4.320 0.000 0.000 0.202 124 K C 0.437 177.077 176.600 0.066 0.000 1.040 124 K CA 0.010 56.341 56.287 0.073 0.000 1.085 124 K CB 1.380 33.911 32.500 0.051 0.000 0.873 124 K HN 0.152 nan 8.250 nan 0.000 0.539 125 L N 3.656 124.919 121.223 0.066 0.000 2.307 125 L HA 0.251 4.591 4.340 0.000 0.000 0.282 125 L C -1.216 175.672 176.870 0.029 0.000 1.051 125 L CA -1.718 53.154 54.840 0.053 0.000 0.804 125 L CB 1.254 43.347 42.059 0.057 0.000 1.197 125 L HN -0.182 nan 8.230 nan 0.000 0.431 126 P HA -0.082 nan 4.420 nan 0.000 0.236 126 P C 0.040 177.341 177.300 0.001 0.000 1.172 126 P CA 1.077 64.183 63.100 0.010 0.000 0.759 126 P CB 0.021 31.725 31.700 0.006 0.000 0.843 127 I N -4.513 116.056 120.570 -0.002 0.000 3.580 127 I HA 0.554 4.724 4.170 0.000 0.000 0.296 127 I C -0.629 175.477 176.117 -0.019 0.000 1.146 127 I CA -1.839 59.453 61.300 -0.012 0.000 1.051 127 I CB 1.633 39.621 38.000 -0.019 0.000 1.364 127 I HN -0.457 nan 8.210 nan 0.000 0.482 128 K N 0.900 121.285 120.400 -0.024 0.000 2.123 128 K HA 0.573 4.893 4.320 0.000 0.000 0.259 128 K C -0.631 175.948 176.600 -0.035 0.000 0.960 128 K CA -0.526 55.742 56.287 -0.031 0.000 0.872 128 K CB 2.012 34.498 32.500 -0.023 0.000 1.079 128 K HN 0.848 nan 8.250 nan 0.000 0.440 129 T N -1.177 113.353 114.554 -0.041 0.000 2.773 129 T HA 0.562 4.912 4.350 0.000 0.000 0.278 129 T C -0.961 173.727 174.700 -0.021 0.000 1.011 129 T CA -0.954 61.127 62.100 -0.032 0.000 1.014 129 T CB 1.875 70.727 68.868 -0.027 0.000 1.293 129 T HN 0.505 nan 8.240 nan 0.000 0.554 130 K N 0.114 120.511 120.400 -0.005 0.000 2.542 130 K HA 0.602 4.922 4.320 0.000 0.000 0.259 130 K C -1.680 174.944 176.600 0.040 0.000 0.932 130 K CA -0.899 55.396 56.287 0.014 0.000 0.820 130 K CB 1.923 34.432 32.500 0.014 0.000 1.345 130 K HN 0.728 nan 8.250 nan 0.000 0.432 131 I N 3.958 124.566 120.570 0.062 0.000 2.460 131 I HA 0.460 4.630 4.170 0.000 0.000 0.298 131 I C 0.117 176.325 176.117 0.152 0.000 0.989 131 I CA -1.128 60.236 61.300 0.107 0.000 1.173 131 I CB 1.630 39.686 38.000 0.093 0.000 1.338 131 I HN 0.434 nan 8.210 nan 0.000 0.456 132 V N 2.789 122.831 119.914 0.214 0.000 3.158 132 V HA 0.631 4.751 4.120 0.000 0.000 0.311 132 V C -0.062 176.238 176.094 0.343 0.000 1.181 132 V CA -0.670 61.789 62.300 0.266 0.000 1.054 132 V CB 2.275 34.237 31.823 0.232 0.000 1.085 132 V HN 0.877 nan 8.190 nan 0.000 0.446 133 R N -0.199 120.488 120.500 0.311 0.000 1.747 133 R HA 0.643 4.983 4.340 0.000 0.000 0.136 133 R C -0.254 176.067 176.300 0.034 0.000 2.116 133 R CA -0.528 55.627 56.100 0.092 0.000 1.739 133 R CB 0.601 30.919 30.300 0.029 0.000 1.333 133 R HN 0.800 nan 8.270 nan 0.000 0.480 134 R N -0.188 120.199 120.500 -0.189 0.000 4.287 134 R HA 0.049 4.389 4.340 0.000 0.000 0.240 134 R C -1.633 174.352 176.300 -0.525 0.000 1.008 134 R CA 0.414 56.317 56.100 -0.328 0.000 1.248 134 R CB 1.189 31.413 30.300 -0.127 0.000 1.227 134 R HN 0.886 nan 8.270 nan 0.000 0.590 135 D N 0.535 120.527 120.400 -0.680 0.000 1.083 135 D HA -0.065 4.575 4.640 0.000 0.000 0.827 135 D C 0.547 176.672 176.300 -0.292 0.000 0.597 135 D CA 0.390 54.134 54.000 -0.426 0.000 1.220 135 D CB -0.285 40.273 40.800 -0.403 0.000 1.950 135 D HN 0.369 nan 8.370 nan 0.000 0.370 136 A N 0.271 122.901 122.820 -0.316 0.000 2.288 136 A HA 0.266 4.586 4.320 0.000 0.000 0.216 136 A C 0.772 178.424 177.584 0.113 0.000 1.199 136 A CA -0.313 51.697 52.037 -0.046 0.000 0.891 136 A CB -0.654 18.372 19.000 0.044 0.000 0.923 136 A HN 0.354 nan 8.150 nan 0.000 0.500 137 Y N 1.149 121.428 120.300 -0.035 0.000 2.687 137 Y HA 0.062 4.612 4.550 0.000 0.000 0.367 137 Y C -0.411 175.361 175.900 -0.213 0.000 1.119 137 Y CA -0.368 57.699 58.100 -0.054 0.000 1.459 137 Y CB -0.286 38.188 38.460 0.024 0.000 1.399 137 Y HN 0.260 nan 8.280 nan 0.000 0.481 138 D N 0.992 121.340 120.400 -0.087 0.000 2.441 138 D HA 0.072 4.712 4.640 0.000 0.000 0.287 138 D C 0.012 176.198 176.300 -0.190 0.000 1.198 138 D CA -0.082 53.817 54.000 -0.168 0.000 0.894 138 D CB 1.016 41.748 40.800 -0.113 0.000 1.070 138 D HN 0.317 nan 8.370 nan 0.000 0.499 139 E N 0.616 120.613 120.200 -0.339 0.000 2.359 139 E HA 0.103 4.453 4.350 0.000 0.000 0.187 139 E C 1.705 178.205 176.600 -0.167 0.000 1.081 139 E CA -0.151 56.107 56.400 -0.237 0.000 0.929 139 E CB 0.105 29.627 29.700 -0.297 0.000 1.086 139 E HN 0.462 nan 8.360 nan 0.000 0.462 140 A N 0.207 122.931 122.820 -0.160 0.000 1.958 140 A HA -0.198 4.122 4.320 0.000 0.000 0.221 140 A C 1.237 178.780 177.584 -0.069 0.000 1.178 140 A CA 1.674 53.644 52.037 -0.111 0.000 0.642 140 A CB 0.019 18.959 19.000 -0.100 0.000 0.816 140 A HN 0.354 nan 8.150 nan 0.000 0.453 141 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 141 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481